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 3moj_1_B DATA FIRST_RESID 404 DATA SEQUENCE MKLYFNGGKK KKIRAVDFVG TIAKIDGVSA DDIGIITIMD NASYVEILNG DATA SEQUENCE KGPHVLKVMK NTTVKGKQLK VNKAN 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 404 M HA 0.000 nan 4.480 nan 0.000 0.000 404 M C 0.000 176.297 176.300 -0.005 0.000 0.000 404 M CA 0.000 55.297 55.300 -0.005 0.000 0.000 404 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 405 K N 1.764 122.147 120.400 -0.029 0.000 2.276 405 K HA 0.604 4.924 4.320 -0.000 0.000 0.283 405 K C -1.756 174.849 176.600 0.008 0.000 1.044 405 K CA -0.452 55.813 56.287 -0.036 0.000 0.944 405 K CB 0.731 33.149 32.500 -0.137 0.000 1.012 405 K HN 0.609 nan 8.250 nan 0.000 0.472 406 L N 4.543 125.811 121.223 0.075 0.000 2.334 406 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 406 L C -0.724 176.281 176.870 0.224 0.000 1.013 406 L CA -0.685 54.205 54.840 0.084 0.000 0.816 406 L CB 0.908 42.989 42.059 0.037 0.000 1.278 406 L HN 0.522 nan 8.230 nan 0.000 0.431 407 Y N 2.172 122.475 120.300 0.005 0.000 2.361 407 Y HA 0.681 5.231 4.550 -0.001 0.000 0.332 407 Y C -1.371 174.428 175.900 -0.168 0.000 1.101 407 Y CA -0.933 57.221 58.100 0.089 0.000 1.137 407 Y CB 1.134 39.663 38.460 0.115 0.000 1.207 407 Y HN 0.380 nan 8.280 nan 0.000 0.463 408 F N 4.723 124.387 119.950 -0.477 0.000 2.529 408 F HA 0.232 4.759 4.527 -0.001 0.000 0.320 408 F C 0.368 175.801 175.800 -0.612 0.000 1.118 408 F CA -1.206 56.629 58.000 -0.275 0.000 0.915 408 F CB 1.392 40.424 39.000 0.054 0.000 1.161 408 F HN 0.629 nan 8.300 nan 0.000 0.445 409 N N 1.429 120.093 118.700 -0.059 0.000 2.581 409 N HA 0.126 4.866 4.740 -0.000 0.000 0.230 409 N C -0.161 175.360 175.510 0.018 0.000 1.310 409 N CA 0.104 53.156 53.050 0.004 0.000 0.886 409 N CB 0.014 38.614 38.487 0.189 0.000 1.205 409 N HN 0.689 nan 8.380 nan 0.000 0.488 410 G N -2.180 106.627 108.800 0.011 0.000 2.620 410 G HA2 0.725 4.685 3.960 -0.000 0.000 0.301 410 G HA3 0.725 4.685 3.960 -0.000 0.000 0.301 410 G C -0.594 174.311 174.900 0.010 0.000 1.347 410 G CA -0.320 44.795 45.100 0.025 0.000 0.971 410 G HN 0.470 nan 8.290 nan 0.000 0.488 411 G N 0.023 108.818 108.800 -0.010 0.000 2.494 411 G HA2 0.383 4.343 3.960 -0.000 0.000 0.308 411 G HA3 0.383 4.343 3.960 -0.000 0.000 0.308 411 G C 0.616 175.506 174.900 -0.017 0.000 1.263 411 G CA -0.023 45.071 45.100 -0.010 0.000 0.840 411 G HN 0.552 nan 8.290 nan 0.000 0.479 412 K N -0.059 120.332 120.400 -0.015 0.000 2.107 412 K HA -0.157 4.162 4.320 -0.000 0.000 0.211 412 K C 1.992 178.581 176.600 -0.018 0.000 1.049 412 K CA 1.580 57.858 56.287 -0.015 0.000 0.927 412 K CB -0.160 32.333 32.500 -0.013 0.000 0.714 412 K HN 0.290 nan 8.250 nan 0.000 0.452 413 K N 0.598 120.988 120.400 -0.017 0.000 2.486 413 K HA -0.019 4.301 4.320 -0.000 0.000 0.194 413 K C 1.296 177.886 176.600 -0.016 0.000 1.033 413 K CA 0.672 56.951 56.287 -0.014 0.000 1.004 413 K CB 0.192 32.687 32.500 -0.009 0.000 0.798 413 K HN 0.229 nan 8.250 nan 0.000 0.495 414 K N 0.440 120.826 120.400 -0.023 0.000 2.399 414 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 414 K C -0.357 176.217 176.600 -0.044 0.000 1.023 414 K CA -0.130 56.139 56.287 -0.030 0.000 1.127 414 K CB 0.477 32.958 32.500 -0.031 0.000 0.856 414 K HN -0.044 nan 8.250 nan 0.000 0.514 415 K N 1.013 121.390 120.400 -0.039 0.000 3.230 415 K HA -0.149 4.171 4.320 -0.000 0.000 0.285 415 K C -0.200 176.361 176.600 -0.065 0.000 1.196 415 K CA 0.423 56.684 56.287 -0.044 0.000 0.838 415 K CB -1.144 31.331 32.500 -0.041 0.000 1.262 415 K HN 0.141 nan 8.250 nan 0.000 0.492 416 I N 1.151 121.676 120.570 -0.074 0.000 2.638 416 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 416 I C 0.788 176.875 176.117 -0.051 0.000 1.088 416 I CA 0.289 61.518 61.300 -0.117 0.000 1.397 416 I CB 0.961 38.877 38.000 -0.141 0.000 1.414 416 I HN 0.117 nan 8.210 nan 0.000 0.566 417 R N 2.403 122.868 120.500 -0.058 0.000 2.836 417 R HA 0.578 4.918 4.340 -0.000 0.000 0.269 417 R C 0.718 177.071 176.300 0.088 0.000 1.010 417 R CA -0.544 55.564 56.100 0.013 0.000 0.930 417 R CB 1.295 31.587 30.300 -0.014 0.000 1.218 417 R HN 0.604 nan 8.270 nan 0.000 0.473 418 A N 0.762 123.645 122.820 0.104 0.000 1.948 418 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 418 A C 1.873 179.537 177.584 0.135 0.000 1.177 418 A CA 2.211 54.332 52.037 0.141 0.000 0.636 418 A CB -0.588 18.448 19.000 0.059 0.000 0.815 418 A HN 0.429 nan 8.150 nan 0.000 0.449 419 V N 0.671 120.618 119.914 0.054 0.000 2.270 419 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 419 V C 1.903 177.988 176.094 -0.015 0.000 1.043 419 V CA 2.693 65.005 62.300 0.020 0.000 1.014 419 V CB -0.765 31.055 31.823 -0.004 0.000 0.645 419 V HN 0.645 nan 8.190 nan 0.000 0.447 420 D N -0.528 119.817 120.400 -0.092 0.000 2.203 420 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 420 D C 1.939 178.065 176.300 -0.289 0.000 0.997 420 D CA 1.969 55.838 54.000 -0.218 0.000 0.863 420 D CB -0.221 40.377 40.800 -0.337 0.000 0.928 420 D HN 0.561 nan 8.370 nan 0.000 0.458 421 F N 1.049 120.911 119.950 -0.146 0.000 2.037 421 F HA -0.137 4.390 4.527 0.000 0.000 0.291 421 F C 2.716 178.459 175.800 -0.096 0.000 1.137 421 F CA 0.357 58.251 58.000 -0.176 0.000 1.178 421 F CB -1.104 37.757 39.000 -0.231 0.000 0.995 421 F HN -0.249 nan 8.300 nan 0.000 0.472 422 V N 0.619 120.626 119.914 0.155 0.000 2.252 422 V HA -0.390 3.730 4.120 -0.000 0.000 0.255 422 V C 2.580 178.701 176.094 0.045 0.000 1.071 422 V CA 2.273 64.620 62.300 0.078 0.000 1.050 422 V CB -1.734 30.122 31.823 0.054 0.000 0.654 422 V HN 0.577 nan 8.190 nan 0.000 0.448 423 G N -2.000 106.811 108.800 0.018 0.000 2.421 423 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 423 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 423 G C 1.725 176.624 174.900 -0.001 0.000 1.171 423 G CA 1.405 46.505 45.100 0.001 0.000 0.775 423 G HN 0.457 nan 8.290 nan 0.000 0.543 424 T N 0.046 114.589 114.554 -0.018 0.000 2.995 424 T HA 0.100 4.450 4.350 -0.000 0.000 0.269 424 T C 2.296 177.010 174.700 0.023 0.000 1.091 424 T CA 0.649 62.738 62.100 -0.019 0.000 1.128 424 T CB -0.161 68.664 68.868 -0.071 0.000 0.891 424 T HN 0.262 nan 8.240 nan 0.000 0.492 425 I N 0.394 120.994 120.570 0.050 0.000 2.512 425 I HA 0.110 4.280 4.170 -0.000 0.000 0.247 425 I C 2.895 179.050 176.117 0.063 0.000 1.094 425 I CA 0.728 62.073 61.300 0.076 0.000 1.427 425 I CB -0.511 37.553 38.000 0.106 0.000 1.149 425 I HN 0.183 nan 8.210 nan 0.000 0.438 426 A N 1.053 123.904 122.820 0.052 0.000 1.958 426 A HA -0.238 4.081 4.320 -0.000 0.000 0.221 426 A C 1.733 179.341 177.584 0.039 0.000 1.178 426 A CA 1.560 53.623 52.037 0.043 0.000 0.642 426 A CB -0.655 18.365 19.000 0.033 0.000 0.816 426 A HN 0.342 nan 8.150 nan 0.000 0.453 427 K N -0.098 120.321 120.400 0.033 0.000 3.358 427 K HA 0.193 4.513 4.320 -0.000 0.000 0.297 427 K C -0.536 176.085 176.600 0.037 0.000 1.064 427 K CA 0.003 56.307 56.287 0.028 0.000 1.144 427 K CB -0.283 32.227 32.500 0.017 0.000 1.289 427 K HN 0.387 nan 8.250 nan 0.000 0.372 428 I N 1.360 121.960 120.570 0.050 0.000 2.478 428 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 428 I C -1.189 174.972 176.117 0.073 0.000 1.042 428 I CA -0.857 60.482 61.300 0.064 0.000 1.067 428 I CB 1.516 39.562 38.000 0.078 0.000 1.233 428 I HN 0.123 nan 8.210 nan 0.000 0.431 429 D N 6.842 127.282 120.400 0.066 0.000 2.419 429 D HA 0.401 5.041 4.640 -0.000 0.000 0.281 429 D C 1.047 177.388 176.300 0.068 0.000 1.398 429 D CA 1.603 55.636 54.000 0.056 0.000 1.047 429 D CB 0.189 41.017 40.800 0.046 0.000 1.115 429 D HN 0.883 nan 8.370 nan 0.000 0.540 430 G N 0.689 109.518 108.800 0.048 0.000 2.738 430 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.195 430 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.195 430 G C -0.096 174.825 174.900 0.036 0.000 1.001 430 G CA -0.331 44.782 45.100 0.022 0.000 0.759 430 G HN 0.436 nan 8.290 nan 0.000 0.494 431 V N 2.222 122.174 119.914 0.063 0.000 2.588 431 V HA 0.762 4.881 4.120 -0.000 0.000 0.304 431 V C 0.334 176.457 176.094 0.048 0.000 1.042 431 V CA -0.124 62.215 62.300 0.065 0.000 0.877 431 V CB 1.723 33.605 31.823 0.098 0.000 0.996 431 V HN 0.886 nan 8.190 nan 0.000 0.425 432 S N 3.306 119.029 115.700 0.038 0.000 2.638 432 S HA 0.717 5.186 4.470 -0.000 0.000 0.298 432 S C 1.055 175.674 174.600 0.032 0.000 1.111 432 S CA 0.013 58.232 58.200 0.030 0.000 1.027 432 S CB 1.997 65.210 63.200 0.022 0.000 1.064 432 S HN 1.165 nan 8.310 nan 0.000 0.525 433 A N 0.511 123.348 122.820 0.028 0.000 2.178 433 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 433 A C 1.183 178.781 177.584 0.023 0.000 1.157 433 A CA 1.267 53.321 52.037 0.027 0.000 0.689 433 A CB -0.815 18.199 19.000 0.023 0.000 0.787 433 A HN 0.817 nan 8.150 nan 0.000 0.465 434 D N -0.052 120.361 120.400 0.021 0.000 2.347 434 D HA -0.015 4.624 4.640 -0.000 0.000 0.213 434 D C 0.774 177.085 176.300 0.018 0.000 0.985 434 D CA 0.509 54.519 54.000 0.017 0.000 0.879 434 D CB -0.043 40.765 40.800 0.013 0.000 0.919 434 D HN 0.419 nan 8.370 nan 0.000 0.526 435 D N -0.016 120.399 120.400 0.025 0.000 2.348 435 D HA 0.038 4.677 4.640 -0.000 0.000 0.211 435 D C 0.608 176.926 176.300 0.030 0.000 0.998 435 D CA 0.170 54.187 54.000 0.028 0.000 0.873 435 D CB 1.066 41.889 40.800 0.038 0.000 0.925 435 D HN 0.270 nan 8.370 nan 0.000 0.524 436 I N 1.523 122.110 120.570 0.028 0.000 2.312 436 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 436 I C 1.407 177.531 176.117 0.012 0.000 1.031 436 I CA -0.562 60.752 61.300 0.024 0.000 1.293 436 I CB 1.567 39.583 38.000 0.027 0.000 1.403 436 I HN -0.184 nan 8.210 nan 0.000 0.484 437 G N 6.862 115.666 108.800 0.007 0.000 2.735 437 G HA2 0.404 4.364 3.960 -0.000 0.000 0.192 437 G HA3 0.404 4.364 3.960 -0.000 0.000 0.192 437 G C 0.279 175.176 174.900 -0.006 0.000 1.547 437 G CA -0.737 44.364 45.100 0.001 0.000 1.080 437 G HN 0.477 nan 8.290 nan 0.000 0.569 438 I N 0.753 121.318 120.570 -0.007 0.000 2.752 438 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 438 I C -0.156 175.949 176.117 -0.020 0.000 1.188 438 I CA 0.672 61.968 61.300 -0.008 0.000 1.427 438 I CB 0.534 38.533 38.000 -0.001 0.000 1.365 438 I HN 0.092 nan 8.210 nan 0.000 0.585 439 I N 5.043 125.595 120.570 -0.031 0.000 2.509 439 I HA 0.308 4.477 4.170 -0.000 0.000 0.293 439 I C -0.556 175.540 176.117 -0.036 0.000 1.020 439 I CA -0.381 60.873 61.300 -0.076 0.000 1.088 439 I CB 2.029 39.959 38.000 -0.116 0.000 1.267 439 I HN 0.479 nan 8.210 nan 0.000 0.430 440 T N 6.113 120.650 114.554 -0.028 0.000 3.009 440 T HA 0.446 4.796 4.350 -0.000 0.000 0.346 440 T C -0.067 174.608 174.700 -0.042 0.000 1.092 440 T CA -0.446 61.660 62.100 0.009 0.000 1.080 440 T CB 0.373 69.304 68.868 0.105 0.000 1.037 440 T HN 0.177 nan 8.240 nan 0.000 0.487 441 I N 3.811 124.363 120.570 -0.031 0.000 2.575 441 I HA 0.426 4.596 4.170 -0.000 0.000 0.285 441 I C 0.480 176.570 176.117 -0.045 0.000 1.085 441 I CA -0.052 61.231 61.300 -0.029 0.000 1.403 441 I CB 0.240 38.250 38.000 0.016 0.000 1.409 441 I HN 0.590 nan 8.210 nan 0.000 0.557 442 M N 2.854 122.412 119.600 -0.070 0.000 2.970 442 M HA 0.293 4.772 4.480 -0.000 0.000 0.284 442 M C 0.480 176.749 176.300 -0.052 0.000 1.254 442 M CA -0.726 54.532 55.300 -0.069 0.000 0.744 442 M CB 0.975 33.504 32.600 -0.119 0.000 1.758 442 M HN 0.320 nan 8.290 nan 0.000 0.428 443 D N 0.479 120.853 120.400 -0.043 0.000 2.084 443 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 443 D C 0.933 177.216 176.300 -0.028 0.000 0.990 443 D CA 1.667 55.651 54.000 -0.026 0.000 0.826 443 D CB -0.089 40.702 40.800 -0.015 0.000 0.971 443 D HN 0.369 nan 8.370 nan 0.000 0.453 444 N N -0.979 117.698 118.700 -0.039 0.000 2.118 444 N HA 0.316 5.056 4.740 -0.000 0.000 0.226 444 N C -1.022 174.435 175.510 -0.089 0.000 1.305 444 N CA 0.041 53.071 53.050 -0.032 0.000 0.890 444 N CB 1.912 40.402 38.487 0.006 0.000 1.118 444 N HN 0.030 nan 8.380 nan 0.000 0.511 445 A N -0.117 122.603 122.820 -0.168 0.000 2.449 445 A HA 0.768 5.088 4.320 -0.000 0.000 0.302 445 A C -0.732 176.641 177.584 -0.352 0.000 1.048 445 A CA -0.366 51.439 52.037 -0.387 0.000 0.708 445 A CB 1.349 20.074 19.000 -0.459 0.000 1.274 445 A HN -0.042 nan 8.150 nan 0.000 0.410 446 S N 0.783 116.290 115.700 -0.321 0.000 2.482 446 S HA 0.635 5.105 4.470 -0.000 0.000 0.303 446 S C -1.400 173.074 174.600 -0.211 0.000 1.091 446 S CA -0.204 57.855 58.200 -0.235 0.000 1.057 446 S CB 0.551 63.668 63.200 -0.139 0.000 1.031 446 S HN 0.455 nan 8.310 nan 0.000 0.485 447 Y N 1.690 121.928 120.300 -0.103 0.000 2.326 447 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 447 Y C 0.198 176.011 175.900 -0.145 0.000 1.023 447 Y CA -1.168 56.899 58.100 -0.055 0.000 1.143 447 Y CB 1.318 39.768 38.460 -0.017 0.000 1.183 447 Y HN 0.375 nan 8.280 nan 0.000 0.485 448 V N 3.885 123.850 119.914 0.085 0.000 2.569 448 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 448 V C -1.061 175.050 176.094 0.029 0.000 1.044 448 V CA -0.679 61.591 62.300 -0.051 0.000 0.874 448 V CB 1.759 33.415 31.823 -0.278 0.000 1.002 448 V HN 0.728 nan 8.190 nan 0.000 0.424 449 E N 5.817 126.019 120.200 0.003 0.000 2.283 449 E HA 0.541 4.891 4.350 -0.000 0.000 0.278 449 E C -0.787 175.825 176.600 0.020 0.000 1.027 449 E CA -0.460 55.944 56.400 0.007 0.000 0.843 449 E CB 1.160 30.855 29.700 -0.009 0.000 1.062 449 E HN 0.688 nan 8.360 nan 0.000 0.401 450 I N 5.298 125.884 120.570 0.028 0.000 2.441 450 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 450 I C -0.098 176.034 176.117 0.025 0.000 0.994 450 I CA -0.633 60.689 61.300 0.037 0.000 1.144 450 I CB 0.919 38.952 38.000 0.054 0.000 1.314 450 I HN 0.560 nan 8.210 nan 0.000 0.445 451 L N 5.681 126.919 121.223 0.025 0.000 2.331 451 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 451 L C 0.526 177.408 176.870 0.020 0.000 1.015 451 L CA -0.703 54.147 54.840 0.017 0.000 0.807 451 L CB 0.654 42.721 42.059 0.013 0.000 1.293 451 L HN 0.580 nan 8.230 nan 0.000 0.451 452 N N 0.943 119.651 118.700 0.013 0.000 2.818 452 N HA -0.176 4.563 4.740 -0.000 0.000 0.250 452 N C 0.864 176.382 175.510 0.014 0.000 1.108 452 N CA 0.991 54.048 53.050 0.012 0.000 0.745 452 N CB -1.381 37.113 38.487 0.012 0.000 1.104 452 N HN 1.103 nan 8.380 nan 0.000 0.557 453 G N -0.099 108.711 108.800 0.016 0.000 2.186 453 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.266 453 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.266 453 G C 0.710 175.629 174.900 0.032 0.000 0.982 453 G CA 1.097 46.208 45.100 0.019 0.000 0.670 453 G HN 0.566 nan 8.290 nan 0.000 0.533 454 K N 0.640 121.064 120.400 0.041 0.000 2.546 454 K HA 0.206 4.525 4.320 -0.000 0.000 0.198 454 K C 2.433 179.090 176.600 0.095 0.000 1.028 454 K CA 0.314 56.642 56.287 0.069 0.000 1.150 454 K CB -0.034 32.506 32.500 0.067 0.000 0.876 454 K HN 0.370 nan 8.250 nan 0.000 0.508 455 G N 3.067 111.907 108.800 0.067 0.000 2.666 455 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 455 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 455 G C -1.070 173.871 174.900 0.067 0.000 1.294 455 G CA 0.485 45.621 45.100 0.060 0.000 0.811 455 G HN 0.173 nan 8.290 nan 0.000 0.594 456 P HA -0.201 nan 4.420 nan 0.000 0.216 456 P C 1.615 178.957 177.300 0.071 0.000 1.154 456 P CA 1.616 64.747 63.100 0.051 0.000 0.865 456 P CB -0.278 31.453 31.700 0.052 0.000 0.789 457 H N -0.218 118.864 119.070 0.020 0.000 2.254 457 H HA -0.131 4.425 4.556 -0.000 0.000 0.294 457 H C 1.852 177.200 175.328 0.034 0.000 1.071 457 H CA 1.948 58.010 56.048 0.024 0.000 1.228 457 H CB -0.685 29.091 29.762 0.023 0.000 1.358 457 H HN -0.185 nan 8.280 nan 0.000 0.495 458 V N 1.565 121.476 119.914 -0.005 0.000 2.250 458 V HA -0.335 3.784 4.120 -0.000 0.000 0.253 458 V C 3.031 179.103 176.094 -0.037 0.000 1.065 458 V CA 2.050 64.336 62.300 -0.023 0.000 1.039 458 V CB -0.973 30.903 31.823 0.088 0.000 0.647 458 V HN 0.408 nan 8.190 nan 0.000 0.446 459 L N 0.718 121.936 121.223 -0.009 0.000 1.997 459 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 459 L C 1.897 178.738 176.870 -0.048 0.000 1.074 459 L CA 2.009 56.834 54.840 -0.024 0.000 0.763 459 L CB -0.865 41.180 42.059 -0.023 0.000 0.890 459 L HN 0.270 nan 8.230 nan 0.000 0.434 460 K N -0.883 119.474 120.400 -0.070 0.000 3.165 460 K HA 0.157 4.476 4.320 -0.000 0.000 0.270 460 K C 0.259 176.790 176.600 -0.116 0.000 1.111 460 K CA 0.234 56.477 56.287 -0.073 0.000 1.216 460 K CB 0.132 32.603 32.500 -0.048 0.000 1.229 460 K HN 0.321 nan 8.250 nan 0.000 0.435 461 V N -1.158 118.692 119.914 -0.107 0.000 3.113 461 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 461 V C 1.039 177.118 176.094 -0.025 0.000 1.681 461 V CA -0.056 62.181 62.300 -0.105 0.000 1.042 461 V CB 0.217 31.912 31.823 -0.212 0.000 0.922 461 V HN 0.209 nan 8.190 nan 0.000 0.407 462 M N 0.507 120.113 119.600 0.010 0.000 2.349 462 M HA 0.151 4.631 4.480 -0.000 0.000 0.266 462 M C 1.921 178.262 176.300 0.070 0.000 1.076 462 M CA 1.377 56.730 55.300 0.087 0.000 1.126 462 M CB -0.482 32.223 32.600 0.175 0.000 1.392 462 M HN 0.007 nan 8.290 nan 0.000 0.440 463 K N 1.441 121.854 120.400 0.022 0.000 2.163 463 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 463 K C -0.142 176.475 176.600 0.028 0.000 1.048 463 K CA 1.582 57.877 56.287 0.014 0.000 0.928 463 K CB -0.983 31.515 32.500 -0.004 0.000 0.716 463 K HN 0.608 nan 8.250 nan 0.000 0.459 464 N N -0.424 118.292 118.700 0.027 0.000 2.726 464 N HA 0.087 4.826 4.740 -0.000 0.000 0.253 464 N C -1.418 174.108 175.510 0.026 0.000 1.530 464 N CA -0.528 52.537 53.050 0.026 0.000 0.772 464 N CB 0.866 39.362 38.487 0.015 0.000 1.220 464 N HN -0.095 nan 8.380 nan 0.000 0.508 465 T N -2.586 111.991 114.554 0.039 0.000 2.991 465 T HA 0.437 4.787 4.350 -0.000 0.000 0.303 465 T C -0.206 174.506 174.700 0.020 0.000 1.015 465 T CA -0.863 61.255 62.100 0.029 0.000 1.007 465 T CB 1.050 69.939 68.868 0.036 0.000 1.034 465 T HN 0.302 nan 8.240 nan 0.000 0.446 466 T N 0.756 115.310 114.554 0.000 0.000 2.759 466 T HA 0.370 4.720 4.350 -0.000 0.000 0.273 466 T C 0.215 174.886 174.700 -0.048 0.000 0.938 466 T CA -0.554 61.534 62.100 -0.019 0.000 1.197 466 T CB -0.638 68.217 68.868 -0.022 0.000 0.887 466 T HN 0.590 nan 8.240 nan 0.000 0.540 467 V N 5.151 125.019 119.914 -0.077 0.000 2.364 467 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 467 V C 0.850 176.832 176.094 -0.187 0.000 1.036 467 V CA -0.734 61.464 62.300 -0.169 0.000 0.880 467 V CB 0.590 32.242 31.823 -0.286 0.000 0.991 467 V HN 1.072 nan 8.190 nan 0.000 0.460 468 K N 4.719 125.018 120.400 -0.170 0.000 3.209 468 K HA -0.189 4.131 4.320 -0.000 0.000 0.289 468 K C 0.696 177.239 176.600 -0.095 0.000 1.191 468 K CA 1.585 57.787 56.287 -0.142 0.000 0.851 468 K CB -1.574 30.816 32.500 -0.183 0.000 1.242 468 K HN 2.078 nan 8.250 nan 0.000 0.480 469 G N -0.271 108.483 108.800 -0.077 0.000 2.256 469 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.272 469 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.272 469 G C -0.371 174.503 174.900 -0.044 0.000 1.076 469 G CA 0.491 45.560 45.100 -0.051 0.000 0.882 469 G HN 0.610 nan 8.290 nan 0.000 0.497 470 K N 0.075 120.448 120.400 -0.046 0.000 2.690 470 K HA 0.344 4.664 4.320 -0.000 0.000 0.305 470 K C 0.015 176.608 176.600 -0.012 0.000 1.200 470 K CA -0.374 55.896 56.287 -0.029 0.000 1.071 470 K CB 0.405 32.883 32.500 -0.036 0.000 1.366 470 K HN 0.449 nan 8.250 nan 0.000 0.513 471 Q N 3.565 123.369 119.800 0.007 0.000 2.386 471 Q HA 0.314 4.654 4.340 -0.000 0.000 0.282 471 Q C -0.705 175.327 176.000 0.053 0.000 1.050 471 Q CA 0.243 56.066 55.803 0.033 0.000 0.918 471 Q CB 0.364 29.120 28.738 0.030 0.000 1.266 471 Q HN 0.533 nan 8.270 nan 0.000 0.423 472 L N 0.069 121.350 121.223 0.096 0.000 2.479 472 L HA 0.523 4.862 4.340 -0.000 0.000 0.255 472 L C -1.119 175.829 176.870 0.129 0.000 1.026 472 L CA -1.110 53.803 54.840 0.122 0.000 0.842 472 L CB 0.972 43.131 42.059 0.167 0.000 1.444 472 L HN 0.448 nan 8.230 nan 0.000 0.409 473 K N 1.073 121.547 120.400 0.123 0.000 2.447 473 K HA 0.492 4.812 4.320 -0.000 0.000 0.281 473 K C -0.359 176.276 176.600 0.057 0.000 1.031 473 K CA -0.116 56.234 56.287 0.105 0.000 1.019 473 K CB 0.620 33.218 32.500 0.162 0.000 0.918 473 K HN 0.638 nan 8.250 nan 0.000 0.476 474 V N 0.737 120.613 119.914 -0.063 0.000 2.789 474 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 474 V C -1.056 174.936 176.094 -0.169 0.000 1.073 474 V CA -0.663 61.443 62.300 -0.323 0.000 0.921 474 V CB 1.709 33.217 31.823 -0.525 0.000 1.009 474 V HN 1.113 nan 8.190 nan 0.000 0.426 475 N N 1.069 119.673 118.700 -0.160 0.000 4.173 475 N HA 0.158 4.898 4.740 -0.000 0.000 0.218 475 N C -1.195 174.292 175.510 -0.039 0.000 1.312 475 N CA -0.751 52.245 53.050 -0.090 0.000 0.834 475 N CB 1.156 39.606 38.487 -0.061 0.000 1.467 475 N HN 0.993 nan 8.380 nan 0.000 0.468 476 K N 0.423 120.803 120.400 -0.034 0.000 2.513 476 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 476 K C -0.132 176.472 176.600 0.006 0.000 1.025 476 K CA 0.521 56.799 56.287 -0.016 0.000 1.125 476 K CB -0.114 32.371 32.500 -0.025 0.000 0.843 476 K HN 0.640 nan 8.250 nan 0.000 0.486 477 A N 5.441 128.283 122.820 0.037 0.000 2.526 477 A HA 0.077 4.397 4.320 -0.000 0.000 0.267 477 A C -0.315 177.268 177.584 -0.003 0.000 1.095 477 A CA 0.115 52.196 52.037 0.072 0.000 0.775 477 A CB -0.293 18.672 19.000 -0.058 0.000 1.036 477 A HN 0.974 nan 8.150 nan 0.000 0.510 478 N N 0.000 118.697 118.700 -0.004 0.000 1.763 478 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 478 N CA 0.000 53.031 53.050 -0.033 0.000 0.885 478 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 478 N HN 0.000 nan 8.380 nan 0.000 0.667