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 2as5_1_F DATA FIRST_RESID 502 DATA SEQUENCE IVRPPFTYAT LIRQAIMESS DRQLTLNEIY SWFTRTFAYF RRNAATWKNA DATA SEQUENCE VRHNLSLHKC FVRVENVKGA VWTVDEVEYQ KRR 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 502 I HA 0.000 nan 4.170 nan 0.000 0.288 502 I C 0.000 176.146 176.117 0.049 0.000 1.063 502 I CA 0.000 61.336 61.300 0.060 0.000 1.566 502 I CB 0.000 38.012 38.000 0.021 0.000 1.214 503 V N 0.641 120.583 119.914 0.046 0.000 2.737 503 V HA 0.409 4.528 4.120 -0.001 0.000 0.298 503 V C -0.239 175.678 176.094 -0.296 0.000 1.163 503 V CA -0.787 61.467 62.300 -0.076 0.000 0.925 503 V CB 2.221 34.006 31.823 -0.063 0.000 1.037 503 V HN 0.174 nan 8.190 nan 0.000 0.433 504 R N 6.911 127.125 120.500 -0.476 0.000 2.345 504 R HA 0.373 4.713 4.340 -0.001 0.000 0.331 504 R C -2.138 173.801 176.300 -0.601 0.000 1.067 504 R CA -1.238 54.299 56.100 -0.940 0.000 0.962 504 R CB 0.407 30.319 30.300 -0.647 0.000 0.987 504 R HN 0.543 nan 8.270 nan 0.000 0.451 505 P HA 0.014 nan 4.420 nan 0.000 0.264 505 P C -2.338 174.857 177.300 -0.175 0.000 1.183 505 P CA -1.002 61.886 63.100 -0.354 0.000 0.763 505 P CB 0.505 31.759 31.700 -0.743 0.000 0.807 506 P HA 0.182 nan 4.420 nan 0.000 0.228 506 P C -1.087 175.892 177.300 -0.536 0.000 1.748 506 P CA 0.182 63.090 63.100 -0.321 0.000 0.909 506 P CB -0.585 30.877 31.700 -0.398 0.000 1.882 507 F N -0.638 119.202 119.950 -0.183 0.000 2.613 507 F HA 0.366 4.893 4.527 -0.001 0.000 0.314 507 F C 1.039 176.770 175.800 -0.116 0.000 1.075 507 F CA -0.712 57.222 58.000 -0.110 0.000 0.945 507 F CB 1.178 40.122 39.000 -0.092 0.000 1.310 507 F HN -0.262 nan 8.300 nan 0.000 0.467 508 T N -2.391 112.264 114.554 0.167 0.000 2.882 508 T HA 0.261 4.611 4.350 -0.001 0.000 0.287 508 T C 0.813 175.630 174.700 0.194 0.000 1.014 508 T CA -0.242 61.940 62.100 0.137 0.000 1.049 508 T CB 0.678 69.662 68.868 0.194 0.000 1.001 508 T HN 0.518 nan 8.240 nan 0.000 0.525 509 Y N 1.284 121.767 120.300 0.305 0.000 2.081 509 Y HA -0.122 4.428 4.550 -0.001 0.000 0.280 509 Y C 3.057 179.169 175.900 0.353 0.000 1.163 509 Y CA 1.876 60.191 58.100 0.358 0.000 1.135 509 Y CB -0.937 37.726 38.460 0.337 0.000 0.970 509 Y HN 0.867 nan 8.280 nan 0.000 0.498 510 A N -0.190 122.968 122.820 0.563 0.000 1.903 510 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 510 A C 2.234 180.101 177.584 0.471 0.000 1.191 510 A CA 2.671 55.069 52.037 0.602 0.000 0.638 510 A CB -1.443 17.858 19.000 0.502 0.000 0.823 510 A HN 0.485 nan 8.150 nan 0.000 0.451 511 T N 0.321 115.106 114.554 0.386 0.000 2.720 511 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 511 T C 1.805 176.586 174.700 0.136 0.000 1.037 511 T CA 1.655 63.943 62.100 0.313 0.000 1.144 511 T CB -0.396 68.679 68.868 0.345 0.000 0.864 511 T HN 0.398 nan 8.240 nan 0.000 0.444 512 L N 0.071 121.361 121.223 0.110 0.000 2.072 512 L HA 0.079 4.419 4.340 -0.001 0.000 0.205 512 L C 2.478 179.236 176.870 -0.185 0.000 1.079 512 L CA 0.977 55.755 54.840 -0.104 0.000 0.752 512 L CB -0.515 41.432 42.059 -0.187 0.000 0.906 512 L HN 0.225 nan 8.230 nan 0.000 0.436 513 I N -0.379 120.259 120.570 0.113 0.000 2.335 513 I HA -0.274 3.896 4.170 -0.001 0.000 0.251 513 I C 2.831 178.822 176.117 -0.209 0.000 1.129 513 I CA 0.935 62.221 61.300 -0.022 0.000 1.402 513 I CB -0.360 37.516 38.000 -0.206 0.000 1.069 513 I HN 0.304 nan 8.210 nan 0.000 0.424 514 R N 0.931 121.404 120.500 -0.045 0.000 2.119 514 R HA -0.132 4.207 4.340 -0.001 0.000 0.222 514 R C 2.043 178.201 176.300 -0.238 0.000 1.088 514 R CA 1.391 57.437 56.100 -0.090 0.000 0.984 514 R CB -0.251 29.822 30.300 -0.380 0.000 0.884 514 R HN 0.453 nan 8.270 nan 0.000 0.447 515 Q N -0.267 119.343 119.800 -0.316 0.000 2.020 515 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 515 Q C 1.978 177.578 176.000 -0.666 0.000 0.974 515 Q CA 1.502 57.069 55.803 -0.393 0.000 0.829 515 Q CB -0.068 28.466 28.738 -0.340 0.000 0.894 515 Q HN 0.368 nan 8.270 nan 0.000 0.433 516 A N 1.107 123.185 122.820 -1.236 0.000 1.873 516 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 516 A C 1.993 179.217 177.584 -0.600 0.000 1.193 516 A CA 1.668 52.779 52.037 -1.544 0.000 0.629 516 A CB -0.905 17.289 19.000 -1.343 0.000 0.826 516 A HN 0.458 nan 8.150 nan 0.000 0.447 517 I N -0.974 119.372 120.570 -0.374 0.000 2.076 517 I HA -0.259 3.910 4.170 -0.001 0.000 0.237 517 I C 2.005 178.044 176.117 -0.131 0.000 1.059 517 I CA 1.470 62.664 61.300 -0.176 0.000 1.317 517 I CB -0.300 37.644 38.000 -0.095 0.000 1.037 517 I HN 0.289 nan 8.210 nan 0.000 0.398 518 M N 0.438 119.958 119.600 -0.134 0.000 2.964 518 M HA -0.093 4.386 4.480 -0.001 0.000 0.195 518 M C 1.033 177.289 176.300 -0.074 0.000 1.214 518 M CA 0.961 56.211 55.300 -0.083 0.000 1.151 518 M CB -0.357 32.197 32.600 -0.076 0.000 1.747 518 M HN 0.301 nan 8.290 nan 0.000 0.438 519 E N -0.976 119.174 120.200 -0.082 0.000 2.633 519 E HA 0.038 4.387 4.350 -0.001 0.000 0.214 519 E C 0.165 176.768 176.600 0.004 0.000 0.898 519 E CA -0.064 56.317 56.400 -0.031 0.000 1.422 519 E CB 0.710 30.389 29.700 -0.034 0.000 1.398 519 E HN 0.418 nan 8.360 nan 0.000 0.752 520 S N -0.291 115.401 115.700 -0.014 0.000 2.593 520 S HA 0.177 4.647 4.470 -0.001 0.000 0.269 520 S C 1.166 175.777 174.600 0.019 0.000 1.334 520 S CA -0.079 58.132 58.200 0.019 0.000 1.015 520 S CB 1.669 64.877 63.200 0.012 0.000 0.912 520 S HN 0.062 nan 8.310 nan 0.000 0.541 521 S N 0.935 116.651 115.700 0.027 0.000 2.380 521 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 521 S C 0.782 175.392 174.600 0.015 0.000 1.043 521 S CA 1.650 59.863 58.200 0.022 0.000 1.038 521 S CB -0.419 62.795 63.200 0.024 0.000 0.872 521 S HN 0.817 nan 8.310 nan 0.000 0.456 522 D N -0.308 120.100 120.400 0.014 0.000 2.462 522 D HA 0.207 4.846 4.640 -0.001 0.000 0.221 522 D C -0.100 176.206 176.300 0.009 0.000 1.173 522 D CA -0.070 53.937 54.000 0.010 0.000 0.831 522 D CB 0.343 41.149 40.800 0.009 0.000 1.001 522 D HN 0.170 nan 8.370 nan 0.000 0.499 523 R N 1.123 121.627 120.500 0.007 0.000 3.641 523 R HA -0.201 4.139 4.340 -0.001 0.000 0.286 523 R C -0.134 176.175 176.300 0.015 0.000 1.153 523 R CA 0.750 56.853 56.100 0.004 0.000 0.775 523 R CB -1.929 28.376 30.300 0.008 0.000 1.215 523 R HN 0.496 nan 8.270 nan 0.000 0.474 524 Q N -0.515 119.294 119.800 0.016 0.000 2.386 524 Q HA 0.733 5.072 4.340 -0.001 0.000 0.274 524 Q C -1.384 174.634 176.000 0.030 0.000 1.011 524 Q CA -1.120 54.700 55.803 0.029 0.000 0.867 524 Q CB 2.008 30.757 28.738 0.018 0.000 1.409 524 Q HN 0.124 nan 8.270 nan 0.000 0.395 525 L N 1.316 122.572 121.223 0.054 0.000 2.424 525 L HA 0.598 4.937 4.340 -0.001 0.000 0.258 525 L C -0.203 176.721 176.870 0.090 0.000 0.995 525 L CA -0.932 53.940 54.840 0.055 0.000 0.821 525 L CB 2.743 44.824 42.059 0.037 0.000 1.383 525 L HN 0.942 nan 8.230 nan 0.000 0.410 526 T N -1.264 113.322 114.554 0.053 0.000 2.904 526 T HA 0.223 4.572 4.350 -0.001 0.000 0.290 526 T C 0.993 175.717 174.700 0.041 0.000 1.018 526 T CA -0.662 61.469 62.100 0.052 0.000 1.075 526 T CB 1.311 70.181 68.868 0.004 0.000 0.986 526 T HN 0.511 nan 8.240 nan 0.000 0.523 527 L N 1.978 123.236 121.223 0.059 0.000 2.010 527 L HA -0.198 4.141 4.340 -0.001 0.000 0.219 527 L C 2.210 178.767 176.870 -0.522 0.000 1.077 527 L CA 2.217 56.915 54.840 -0.237 0.000 0.773 527 L CB -1.616 40.299 42.059 -0.241 0.000 0.892 527 L HN 0.860 nan 8.230 nan 0.000 0.436 528 N N -0.261 118.250 118.700 -0.316 0.000 2.149 528 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 528 N C 1.742 177.262 175.510 0.017 0.000 1.019 528 N CA 1.767 54.733 53.050 -0.140 0.000 0.857 528 N CB -0.105 38.386 38.487 0.006 0.000 0.997 528 N HN 0.634 nan 8.380 nan 0.000 0.426 529 E N -0.476 119.733 120.200 0.015 0.000 2.152 529 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 529 E C 1.894 178.596 176.600 0.170 0.000 0.983 529 E CA 0.630 57.091 56.400 0.102 0.000 0.818 529 E CB 0.021 29.768 29.700 0.079 0.000 0.758 529 E HN 0.457 nan 8.360 nan 0.000 0.467 530 I N 0.425 121.037 120.570 0.071 0.000 2.315 530 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 530 I C 2.035 178.382 176.117 0.383 0.000 1.117 530 I CA 1.207 62.602 61.300 0.157 0.000 1.404 530 I CB -0.323 37.628 38.000 -0.081 0.000 1.071 530 I HN 0.178 nan 8.210 nan 0.000 0.419 531 Y N 0.618 120.996 120.300 0.129 0.000 2.128 531 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 531 Y C 2.914 179.025 175.900 0.352 0.000 1.154 531 Y CA 0.820 59.032 58.100 0.186 0.000 1.149 531 Y CB -0.260 38.226 38.460 0.043 0.000 0.976 531 Y HN 0.115 nan 8.280 nan 0.000 0.505 532 S N -0.869 115.097 115.700 0.444 0.000 2.469 532 S HA -0.221 4.249 4.470 -0.001 0.000 0.238 532 S C 1.275 176.078 174.600 0.337 0.000 0.998 532 S CA 1.148 59.547 58.200 0.332 0.000 0.957 532 S CB -0.433 62.907 63.200 0.234 0.000 0.764 532 S HN 0.592 nan 8.310 nan 0.000 0.514 533 W N 0.786 122.255 121.300 0.281 0.000 2.481 533 W HA 0.157 4.817 4.660 -0.001 0.000 0.293 533 W C 1.400 178.085 176.519 0.277 0.000 1.201 533 W CA 0.481 57.964 57.345 0.229 0.000 1.328 533 W CB -0.377 29.214 29.460 0.219 0.000 1.112 533 W HN 0.224 nan 8.180 nan 0.000 0.546 534 F N 0.192 120.348 119.950 0.343 0.000 2.102 534 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 534 F C 2.530 178.367 175.800 0.063 0.000 1.105 534 F CA 1.827 59.905 58.000 0.131 0.000 1.239 534 F CB -0.971 37.851 39.000 -0.297 0.000 0.991 534 F HN -0.327 nan 8.300 nan 0.000 0.474 535 T N 0.044 114.783 114.554 0.307 0.000 2.720 535 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 535 T C 1.695 176.428 174.700 0.055 0.000 1.037 535 T CA 1.721 63.950 62.100 0.216 0.000 1.144 535 T CB -0.361 68.685 68.868 0.295 0.000 0.864 535 T HN 0.354 nan 8.240 nan 0.000 0.444 536 R N 0.101 120.567 120.500 -0.056 0.000 2.334 536 R HA 0.254 4.594 4.340 -0.001 0.000 0.216 536 R C 1.418 177.496 176.300 -0.369 0.000 0.905 536 R CA 0.392 56.397 56.100 -0.159 0.000 1.064 536 R CB -0.033 30.194 30.300 -0.122 0.000 1.046 536 R HN 0.077 nan 8.270 nan 0.000 0.508 537 T N -0.318 113.889 114.554 -0.578 0.000 3.034 537 T HA 0.285 4.635 4.350 -0.001 0.000 0.248 537 T C -0.541 173.487 174.700 -1.119 0.000 1.040 537 T CA 0.452 61.919 62.100 -1.055 0.000 1.107 537 T CB 0.110 67.835 68.868 -1.905 0.000 0.932 537 T HN 0.080 nan 8.240 nan 0.000 0.474 538 F N -0.296 119.521 119.950 -0.221 0.000 2.561 538 F HA 0.636 5.163 4.527 -0.001 0.000 0.313 538 F C 0.845 176.551 175.800 -0.157 0.000 1.126 538 F CA -1.330 56.555 58.000 -0.191 0.000 0.918 538 F CB 1.380 40.222 39.000 -0.264 0.000 1.199 538 F HN -0.097 nan 8.300 nan 0.000 0.444 539 A N 1.896 124.729 122.820 0.022 0.000 2.172 539 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 539 A C 1.687 179.242 177.584 -0.049 0.000 1.154 539 A CA 1.234 53.264 52.037 -0.012 0.000 0.701 539 A CB -0.971 18.022 19.000 -0.012 0.000 0.789 539 A HN 0.887 nan 8.150 nan 0.000 0.465 540 Y N -0.886 119.254 120.300 -0.267 0.000 2.373 540 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 540 Y C 1.331 176.938 175.900 -0.487 0.000 1.129 540 Y CA 1.233 59.074 58.100 -0.432 0.000 1.226 540 Y CB -0.224 37.824 38.460 -0.686 0.000 1.000 540 Y HN 0.319 nan 8.280 nan 0.000 0.549 541 F N -0.325 119.471 119.950 -0.257 0.000 2.797 541 F HA 0.180 4.707 4.527 -0.001 0.000 0.302 541 F C 1.408 177.041 175.800 -0.278 0.000 1.130 541 F CA -0.017 57.580 58.000 -0.672 0.000 1.387 541 F CB 0.071 38.588 39.000 -0.805 0.000 1.107 541 F HN -0.225 nan 8.300 nan 0.000 0.577 542 R N 1.885 122.396 120.500 0.019 0.000 2.788 542 R HA 0.146 4.485 4.340 -0.001 0.000 0.264 542 R C -0.068 176.283 176.300 0.085 0.000 1.267 542 R CA 0.039 56.199 56.100 0.100 0.000 1.213 542 R CB -0.203 30.129 30.300 0.053 0.000 1.256 542 R HN 0.220 nan 8.270 nan 0.000 0.556 543 R N -1.358 119.208 120.500 0.110 0.000 2.728 543 R HA 0.133 4.472 4.340 -0.001 0.000 0.274 543 R C -0.884 175.536 176.300 0.200 0.000 1.032 543 R CA -0.884 55.271 56.100 0.092 0.000 0.866 543 R CB 0.321 30.611 30.300 -0.016 0.000 1.263 543 R HN -0.033 nan 8.270 nan 0.000 0.475 544 N N -0.633 118.151 118.700 0.140 0.000 2.714 544 N HA -0.245 4.495 4.740 -0.001 0.000 0.250 544 N C 0.993 176.628 175.510 0.208 0.000 1.117 544 N CA 1.177 54.321 53.050 0.157 0.000 0.719 544 N CB -1.093 37.476 38.487 0.137 0.000 1.081 544 N HN 0.765 nan 8.380 nan 0.000 0.557 545 A N 0.440 123.326 122.820 0.110 0.000 1.927 545 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 545 A C 2.453 179.630 177.584 -0.678 0.000 1.185 545 A CA 2.723 54.432 52.037 -0.547 0.000 0.639 545 A CB -0.766 17.984 19.000 -0.417 0.000 0.820 545 A HN 0.676 nan 8.150 nan 0.000 0.451 546 A N -1.396 121.231 122.820 -0.321 0.000 1.958 546 A HA -0.190 4.130 4.320 -0.001 0.000 0.221 546 A C 2.312 179.757 177.584 -0.232 0.000 1.178 546 A CA 2.649 54.532 52.037 -0.258 0.000 0.642 546 A CB -1.225 17.695 19.000 -0.133 0.000 0.816 546 A HN 0.489 nan 8.150 nan 0.000 0.453 547 T N -0.718 113.761 114.554 -0.126 0.000 2.770 547 T HA -0.095 4.254 4.350 -0.001 0.000 0.258 547 T C 1.759 176.475 174.700 0.027 0.000 1.039 547 T CA 1.167 63.265 62.100 -0.004 0.000 1.143 547 T CB -0.371 68.576 68.868 0.132 0.000 0.866 547 T HN 0.914 nan 8.240 nan 0.000 0.428 548 W N 2.020 123.327 121.300 0.012 0.000 2.467 548 W HA 0.177 4.836 4.660 -0.001 0.000 0.275 548 W C 1.472 177.831 176.519 -0.268 0.000 1.239 548 W CA 0.348 57.684 57.345 -0.015 0.000 1.266 548 W CB -0.778 28.863 29.460 0.302 0.000 1.112 548 W HN 0.237 nan 8.180 nan 0.000 0.576 549 K N 0.855 120.738 120.400 -0.862 0.000 2.097 549 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 549 K C 1.997 178.361 176.600 -0.392 0.000 1.049 549 K CA 1.665 57.410 56.287 -0.903 0.000 0.933 549 K CB -0.336 31.398 32.500 -1.277 0.000 0.717 549 K HN -0.032 nan 8.250 nan 0.000 0.442 550 N N 1.307 119.815 118.700 -0.320 0.000 2.084 550 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 550 N C 1.586 176.985 175.510 -0.185 0.000 1.030 550 N CA 1.759 54.694 53.050 -0.191 0.000 0.849 550 N CB -0.254 38.142 38.487 -0.150 0.000 1.012 550 N HN 0.156 nan 8.380 nan 0.000 0.423 551 A N 0.291 122.955 122.820 -0.260 0.000 1.917 551 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 551 A C 2.560 179.895 177.584 -0.415 0.000 1.182 551 A CA 1.931 53.728 52.037 -0.401 0.000 0.633 551 A CB -1.016 17.500 19.000 -0.807 0.000 0.819 551 A HN 0.192 nan 8.150 nan 0.000 0.448 552 V N -0.552 119.109 119.914 -0.422 0.000 2.307 552 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 552 V C 2.637 178.558 176.094 -0.288 0.000 1.045 552 V CA 2.299 64.401 62.300 -0.330 0.000 1.024 552 V CB -0.735 30.899 31.823 -0.315 0.000 0.651 552 V HN 0.546 nan 8.190 nan 0.000 0.449 553 R N -0.984 119.390 120.500 -0.208 0.000 2.091 553 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 553 R C 2.340 178.541 176.300 -0.164 0.000 1.136 553 R CA 1.987 57.967 56.100 -0.199 0.000 0.959 553 R CB -0.415 29.833 30.300 -0.087 0.000 0.856 553 R HN 0.707 nan 8.270 nan 0.000 0.437 554 H N 0.396 119.349 119.070 -0.195 0.000 2.293 554 H HA -0.009 4.546 4.556 -0.001 0.000 0.300 554 H C 1.755 176.965 175.328 -0.197 0.000 1.082 554 H CA 2.003 57.955 56.048 -0.160 0.000 1.308 554 H CB -0.091 29.591 29.762 -0.132 0.000 1.375 554 H HN 0.193 nan 8.280 nan 0.000 0.495 555 N N 0.098 118.717 118.700 -0.134 0.000 2.104 555 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 555 N C 2.013 177.420 175.510 -0.172 0.000 1.024 555 N CA 1.338 54.289 53.050 -0.165 0.000 0.853 555 N CB -0.134 38.428 38.487 0.124 0.000 1.008 555 N HN 0.362 nan 8.380 nan 0.000 0.424 556 L N 0.247 121.267 121.223 -0.338 0.000 2.127 556 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 556 L C 2.567 179.230 176.870 -0.345 0.000 1.089 556 L CA 0.832 55.311 54.840 -0.601 0.000 0.757 556 L CB -0.239 41.009 42.059 -1.351 0.000 0.899 556 L HN 0.171 nan 8.230 nan 0.000 0.434 557 S N -0.426 115.140 115.700 -0.224 0.000 2.371 557 S HA -0.092 4.377 4.470 -0.001 0.000 0.219 557 S C 1.807 176.372 174.600 -0.059 0.000 1.040 557 S CA 0.472 58.662 58.200 -0.016 0.000 0.958 557 S CB -0.078 63.107 63.200 -0.026 0.000 0.860 557 S HN 0.265 nan 8.310 nan 0.000 0.487 558 L N 2.545 123.605 121.223 -0.271 0.000 2.012 558 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 558 L C 0.240 177.035 176.870 -0.124 0.000 1.073 558 L CA 1.656 56.323 54.840 -0.290 0.000 0.748 558 L CB -0.684 41.034 42.059 -0.569 0.000 0.891 558 L HN 0.376 nan 8.230 nan 0.000 0.431 559 H N 0.332 119.424 119.070 0.038 0.000 2.819 559 H HA 0.111 4.666 4.556 -0.001 0.000 0.303 559 H C 1.048 176.392 175.328 0.027 0.000 1.058 559 H CA -0.226 55.837 56.048 0.025 0.000 1.471 559 H CB 1.149 30.911 29.762 0.000 0.000 1.480 559 H HN 0.023 nan 8.280 nan 0.000 0.517 560 K N 1.929 122.406 120.400 0.127 0.000 2.209 560 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 560 K C 1.789 178.417 176.600 0.048 0.000 1.048 560 K CA 0.958 57.296 56.287 0.086 0.000 0.940 560 K CB -0.390 32.142 32.500 0.053 0.000 0.729 560 K HN 0.716 nan 8.250 nan 0.000 0.451 561 C N -0.449 118.810 119.300 -0.069 0.000 2.466 561 C HA 0.111 4.570 4.460 -0.001 0.000 0.283 561 C C 0.601 175.464 174.990 -0.211 0.000 1.472 561 C CA -0.718 58.191 59.018 -0.182 0.000 1.765 561 C CB -1.798 25.771 27.740 -0.286 0.000 1.724 561 C HN 0.080 nan 8.230 nan 0.000 0.560 562 F N 1.911 121.973 119.950 0.186 0.000 2.382 562 F HA 0.511 5.037 4.527 -0.001 0.000 0.361 562 F C 0.117 176.126 175.800 0.349 0.000 1.109 562 F CA -0.946 57.191 58.000 0.230 0.000 1.031 562 F CB 1.397 40.475 39.000 0.129 0.000 1.234 562 F HN 0.031 nan 8.300 nan 0.000 0.445 563 V N 1.628 121.834 119.914 0.488 0.000 2.459 563 V HA 0.567 4.686 4.120 -0.001 0.000 0.295 563 V C -0.330 175.810 176.094 0.075 0.000 1.029 563 V CA -1.066 61.395 62.300 0.268 0.000 0.874 563 V CB 1.602 33.501 31.823 0.128 0.000 0.985 563 V HN 0.817 nan 8.190 nan 0.000 0.438 564 R N 3.686 124.010 120.500 -0.292 0.000 2.210 564 R HA 0.573 4.912 4.340 -0.001 0.000 0.338 564 R C -1.161 174.891 176.300 -0.413 0.000 1.062 564 R CA -0.359 55.249 56.100 -0.820 0.000 0.902 564 R CB 1.203 30.775 30.300 -1.214 0.000 1.050 564 R HN 0.745 nan 8.270 nan 0.000 0.461 565 V N 5.272 124.985 119.914 -0.334 0.000 2.304 565 V HA 0.105 4.224 4.120 -0.001 0.000 0.262 565 V C 0.265 176.241 176.094 -0.197 0.000 1.061 565 V CA -0.443 61.740 62.300 -0.196 0.000 0.872 565 V CB 0.827 32.579 31.823 -0.119 0.000 1.077 565 V HN 0.816 nan 8.190 nan 0.000 0.480 566 E N 5.157 125.253 120.200 -0.173 0.000 2.415 566 E HA 0.176 4.525 4.350 -0.001 0.000 0.262 566 E C 0.182 176.722 176.600 -0.101 0.000 1.038 566 E CA 0.152 56.466 56.400 -0.143 0.000 0.921 566 E CB 0.605 30.234 29.700 -0.118 0.000 0.950 566 E HN 0.892 nan 8.360 nan 0.000 0.438 567 N N 1.037 119.684 118.700 -0.088 0.000 3.344 567 N HA 0.016 4.755 4.740 -0.001 0.000 0.296 567 N C 0.735 176.214 175.510 -0.051 0.000 1.571 567 N CA 0.086 53.098 53.050 -0.063 0.000 0.844 567 N CB 0.558 39.010 38.487 -0.058 0.000 1.718 567 N HN 0.282 nan 8.380 nan 0.000 0.589 568 V N -1.517 118.374 119.914 -0.039 0.000 2.343 568 V HA -0.016 4.104 4.120 -0.001 0.000 0.247 568 V C 1.720 177.795 176.094 -0.031 0.000 1.051 568 V CA 1.680 63.961 62.300 -0.032 0.000 1.036 568 V CB -0.858 30.950 31.823 -0.024 0.000 0.654 568 V HN 0.700 nan 8.190 nan 0.000 0.451 569 K N 0.345 120.725 120.400 -0.032 0.000 2.522 569 K HA 0.381 4.700 4.320 -0.001 0.000 0.194 569 K C 1.081 177.659 176.600 -0.037 0.000 1.026 569 K CA 0.622 56.892 56.287 -0.029 0.000 1.119 569 K CB 0.016 32.502 32.500 -0.023 0.000 0.856 569 K HN 0.832 nan 8.250 nan 0.000 0.513 570 G N 0.078 108.848 108.800 -0.049 0.000 2.222 570 G HA2 0.006 3.966 3.960 -0.001 0.000 0.218 570 G HA3 0.006 3.966 3.960 -0.001 0.000 0.218 570 G C -1.090 173.753 174.900 -0.095 0.000 1.450 570 G CA -0.347 44.716 45.100 -0.062 0.000 1.361 570 G HN 0.467 nan 8.290 nan 0.000 0.474 571 A N -1.248 121.501 122.820 -0.118 0.000 2.583 571 A HA 0.819 5.138 4.320 -0.001 0.000 0.298 571 A C -0.564 176.888 177.584 -0.221 0.000 1.055 571 A CA 0.529 52.447 52.037 -0.198 0.000 0.714 571 A CB 1.004 19.845 19.000 -0.265 0.000 1.277 571 A HN 2.236 nan 8.150 nan 0.000 0.406 572 V N -2.032 117.727 119.914 -0.260 0.000 2.960 572 V HA 0.952 5.071 4.120 -0.001 0.000 0.315 572 V C -0.861 175.053 176.094 -0.300 0.000 1.087 572 V CA -1.208 60.979 62.300 -0.188 0.000 0.982 572 V CB 1.580 33.356 31.823 -0.078 0.000 1.039 572 V HN 0.933 nan 8.190 nan 0.000 0.437 573 W N 0.985 122.245 121.300 -0.066 0.000 2.551 573 W HA 0.789 5.449 4.660 -0.000 0.000 0.330 573 W C 0.245 176.747 176.519 -0.028 0.000 1.063 573 W CA 0.061 57.372 57.345 -0.057 0.000 1.222 573 W CB 2.207 31.592 29.460 -0.125 0.000 1.349 573 W HN 0.983 nan 8.180 nan 0.000 0.536 574 T N -1.001 113.732 114.554 0.299 0.000 2.883 574 T HA 0.678 5.028 4.350 -0.001 0.000 0.296 574 T C -1.428 173.456 174.700 0.306 0.000 1.117 574 T CA -0.941 61.283 62.100 0.207 0.000 1.006 574 T CB 1.607 70.543 68.868 0.112 0.000 1.191 574 T HN 0.367 nan 8.240 nan 0.000 0.508 575 V N 0.575 120.622 119.914 0.222 0.000 2.581 575 V HA 0.621 4.741 4.120 -0.001 0.000 0.303 575 V C -1.242 174.909 176.094 0.096 0.000 1.041 575 V CA -0.671 61.754 62.300 0.208 0.000 0.907 575 V CB 1.691 33.599 31.823 0.142 0.000 0.994 575 V HN 1.057 nan 8.190 nan 0.000 0.442 576 D N 4.426 124.863 120.400 0.060 0.000 2.485 576 D HA 0.273 4.912 4.640 -0.001 0.000 0.229 576 D C 1.071 177.401 176.300 0.049 0.000 1.101 576 D CA -0.222 53.806 54.000 0.047 0.000 0.906 576 D CB 1.215 42.040 40.800 0.042 0.000 1.019 576 D HN 0.618 nan 8.370 nan 0.000 0.516 577 E N 1.692 121.927 120.200 0.058 0.000 2.086 577 E HA -0.199 4.151 4.350 -0.001 0.000 0.205 577 E C 2.120 178.764 176.600 0.073 0.000 1.027 577 E CA 1.795 58.246 56.400 0.085 0.000 0.830 577 E CB -0.379 29.360 29.700 0.064 0.000 0.751 577 E HN 0.560 nan 8.360 nan 0.000 0.456 578 V N -0.508 119.431 119.914 0.040 0.000 2.688 578 V HA -0.173 3.947 4.120 -0.001 0.000 0.256 578 V C 1.991 178.090 176.094 0.008 0.000 1.084 578 V CA 1.803 64.115 62.300 0.020 0.000 1.103 578 V CB -0.279 31.552 31.823 0.014 0.000 0.688 578 V HN 0.011 nan 8.190 nan 0.000 0.480 579 E N -0.249 119.960 120.200 0.016 0.000 2.102 579 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 579 E C 1.955 178.541 176.600 -0.023 0.000 0.971 579 E CA 1.162 57.557 56.400 -0.008 0.000 0.821 579 E CB -0.374 29.323 29.700 -0.006 0.000 0.777 579 E HN 0.769 nan 8.360 nan 0.000 0.460 580 Y N 1.847 122.070 120.300 -0.128 0.000 2.569 580 Y HA -0.120 4.430 4.550 -0.001 0.000 0.293 580 Y C 0.928 176.766 175.900 -0.103 0.000 1.144 580 Y CA 1.048 59.049 58.100 -0.163 0.000 1.321 580 Y CB 0.292 38.659 38.460 -0.156 0.000 0.982 580 Y HN -0.101 nan 8.280 nan 0.000 0.558 581 Q N 1.585 121.320 119.800 -0.109 0.000 2.526 581 Q HA 0.242 4.582 4.340 -0.001 0.000 0.353 581 Q C -0.842 175.081 176.000 -0.128 0.000 0.977 581 Q CA 0.212 55.931 55.803 -0.140 0.000 1.027 581 Q CB 0.064 28.778 28.738 -0.040 0.000 1.272 581 Q HN 0.420 nan 8.270 nan 0.000 0.420 582 K N -0.250 120.048 120.400 -0.169 0.000 2.550 582 K HA 0.381 4.700 4.320 -0.001 0.000 0.252 582 K C -0.219 176.292 176.600 -0.148 0.000 0.943 582 K CA -0.837 55.376 56.287 -0.122 0.000 0.806 582 K CB 2.408 34.860 32.500 -0.080 0.000 1.289 582 K HN -0.050 nan 8.250 nan 0.000 0.435 583 R N 0.630 121.061 120.500 -0.115 0.000 3.954 583 R HA -0.152 4.188 4.340 -0.001 0.000 0.422 583 R C -0.462 175.754 176.300 -0.140 0.000 1.091 583 R CA 1.278 57.315 56.100 -0.106 0.000 1.168 583 R CB -0.532 29.712 30.300 -0.094 0.000 1.752 583 R HN 0.670 nan 8.270 nan 0.000 0.547 584 R N 0.000 120.390 120.500 -0.184 0.000 2.786 584 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 584 R CA 0.000 55.972 56.100 -0.214 0.000 0.921 584 R CB 0.000 30.113 30.300 -0.312 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535