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 1ngm_1_F DATA FIRST_RESID 435 DATA SEQUENCE GSYCPRNLHL LPTTDTYLSK VSDDPDNLED VDDEELNAHL LNEEASKLKE DATA SEQUENCE RIWIGLNADF LLEQESKRLK QE 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 435 G HA2 0.000 nan 3.960 nan 0.000 0.000 435 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 435 G C 0.000 174.913 174.900 0.022 0.000 0.000 435 G CA 0.000 45.107 45.100 0.012 0.000 0.000 436 S N -1.931 113.792 115.700 0.039 0.000 3.364 436 S HA 0.146 4.616 4.470 -0.000 0.000 0.257 436 S C 1.157 175.825 174.600 0.114 0.000 1.098 436 S CA 0.746 58.983 58.200 0.062 0.000 0.888 436 S CB -0.462 62.776 63.200 0.064 0.000 0.925 436 S HN 0.709 nan 8.310 nan 0.000 0.442 437 Y N 2.372 122.675 120.300 0.005 0.000 2.186 437 Y HA 0.414 4.964 4.550 0.000 0.000 0.286 437 Y C 1.006 176.909 175.900 0.005 0.000 1.109 437 Y CA 0.115 58.217 58.100 0.004 0.000 1.099 437 Y CB -0.754 37.709 38.460 0.004 0.000 1.030 437 Y HN 0.269 nan 8.280 nan 0.000 0.495 438 C N 5.437 124.573 119.300 -0.273 0.000 2.634 438 C HA 0.160 4.620 4.460 -0.000 0.000 0.418 438 C C -1.774 173.117 174.990 -0.164 0.000 1.373 438 C CA -1.317 57.517 59.018 -0.306 0.000 1.756 438 C CB -0.542 27.120 27.740 -0.130 0.000 2.589 438 C HN 0.380 nan 8.230 nan 0.000 0.602 439 P HA -0.022 nan 4.420 nan 0.000 0.267 439 P C -0.286 176.985 177.300 -0.048 0.000 1.201 439 P CA 0.077 63.124 63.100 -0.089 0.000 0.775 439 P CB 0.376 32.026 31.700 -0.082 0.000 0.854 440 R N 2.763 123.248 120.500 -0.025 0.000 2.502 440 R HA -0.063 4.277 4.340 -0.000 0.000 0.292 440 R C 0.711 177.011 176.300 -0.000 0.000 0.998 440 R CA -0.094 56.002 56.100 -0.006 0.000 1.056 440 R CB -0.270 30.032 30.300 0.003 0.000 0.939 440 R HN 0.338 nan 8.270 nan 0.000 0.411 441 N N 6.164 124.867 118.700 0.006 0.000 2.814 441 N HA -0.060 4.680 4.740 -0.000 0.000 0.304 441 N C 0.714 176.249 175.510 0.041 0.000 1.211 441 N CA 0.137 53.196 53.050 0.016 0.000 1.158 441 N CB -0.314 38.179 38.487 0.010 0.000 1.458 441 N HN 0.667 nan 8.380 nan 0.000 0.519 442 L N 0.771 122.018 121.223 0.040 0.000 2.646 442 L HA -0.352 3.988 4.340 -0.000 0.000 0.231 442 L C 1.375 178.316 176.870 0.118 0.000 1.882 442 L CA 2.305 57.180 54.840 0.057 0.000 0.753 442 L CB -1.198 40.890 42.059 0.048 0.000 1.432 442 L HN 0.681 nan 8.230 nan 0.000 0.393 443 H N -0.739 118.333 119.070 0.002 0.000 2.423 443 H HA 0.377 4.933 4.556 0.000 0.000 0.227 443 H C 0.813 176.144 175.328 0.005 0.000 1.596 443 H CA -0.355 55.696 56.048 0.006 0.000 1.207 443 H CB 0.112 29.877 29.762 0.004 0.000 1.595 443 H HN 0.236 nan 8.280 nan 0.000 0.534 444 L N 1.929 123.194 121.223 0.071 0.000 2.749 444 L HA 0.217 4.557 4.340 -0.000 0.000 0.242 444 L C 0.298 177.192 176.870 0.040 0.000 1.103 444 L CA 0.072 54.907 54.840 -0.007 0.000 0.906 444 L CB 0.618 42.676 42.059 -0.002 0.000 1.228 444 L HN 0.400 nan 8.230 nan 0.000 0.517 445 L N 0.443 121.728 121.223 0.104 0.000 2.472 445 L HA 0.186 4.526 4.340 -0.000 0.000 0.260 445 L C -1.855 175.126 176.870 0.184 0.000 1.209 445 L CA -1.725 53.185 54.840 0.118 0.000 0.817 445 L CB -0.433 41.688 42.059 0.102 0.000 1.106 445 L HN -0.153 nan 8.230 nan 0.000 0.479 446 P HA 0.163 nan 4.420 nan 0.000 0.274 446 P C -0.978 176.446 177.300 0.206 0.000 1.264 446 P CA -0.283 62.938 63.100 0.202 0.000 0.795 446 P CB 0.485 32.355 31.700 0.282 0.000 1.064 447 T N -4.307 110.366 114.554 0.199 0.000 2.909 447 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 447 T C 0.949 175.743 174.700 0.156 0.000 1.073 447 T CA -0.627 61.538 62.100 0.108 0.000 0.999 447 T CB 0.791 69.679 68.868 0.034 0.000 1.098 447 T HN 0.165 nan 8.240 nan 0.000 0.477 448 T N 1.483 116.097 114.554 0.099 0.000 2.680 448 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 448 T C 1.509 176.282 174.700 0.121 0.000 1.033 448 T CA 2.084 64.249 62.100 0.108 0.000 1.152 448 T CB -0.507 68.385 68.868 0.040 0.000 0.859 448 T HN 0.697 nan 8.240 nan 0.000 0.452 449 D N 0.859 121.301 120.400 0.071 0.000 2.084 449 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 449 D C 2.523 178.849 176.300 0.045 0.000 0.990 449 D CA 2.090 56.120 54.000 0.051 0.000 0.826 449 D CB -0.461 40.357 40.800 0.030 0.000 0.971 449 D HN 0.551 nan 8.370 nan 0.000 0.453 450 T N -0.941 113.631 114.554 0.029 0.000 2.760 450 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 450 T C 1.980 176.568 174.700 -0.188 0.000 1.047 450 T CA 1.205 63.256 62.100 -0.081 0.000 1.139 450 T CB -0.802 67.991 68.868 -0.124 0.000 0.855 450 T HN 0.224 nan 8.240 nan 0.000 0.471 451 Y N 1.172 121.481 120.300 0.015 0.000 2.176 451 Y HA 0.284 4.834 4.550 -0.000 0.000 0.291 451 Y C 2.498 178.401 175.900 0.005 0.000 1.122 451 Y CA 0.418 58.523 58.100 0.009 0.000 1.128 451 Y CB -0.465 38.000 38.460 0.007 0.000 1.005 451 Y HN 0.078 nan 8.280 nan 0.000 0.509 452 L N -0.210 121.100 121.223 0.146 0.000 2.081 452 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 452 L C 2.295 179.190 176.870 0.043 0.000 1.080 452 L CA 1.878 56.766 54.840 0.079 0.000 0.754 452 L CB -0.748 41.345 42.059 0.056 0.000 0.893 452 L HN 0.262 nan 8.230 nan 0.000 0.433 453 S N -0.954 114.759 115.700 0.022 0.000 2.595 453 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 453 S C 1.376 175.969 174.600 -0.011 0.000 0.974 453 S CA 0.530 58.729 58.200 -0.001 0.000 0.942 453 S CB -0.369 62.822 63.200 -0.016 0.000 0.766 453 S HN 0.476 nan 8.310 nan 0.000 0.536 454 K N 1.260 121.658 120.400 -0.002 0.000 2.417 454 K HA 0.286 4.606 4.320 -0.000 0.000 0.196 454 K C 0.202 176.811 176.600 0.015 0.000 1.023 454 K CA 0.042 56.328 56.287 -0.002 0.000 1.122 454 K CB 0.526 33.023 32.500 -0.004 0.000 0.850 454 K HN 0.426 nan 8.250 nan 0.000 0.521 455 V N -2.094 117.832 119.914 0.019 0.000 2.789 455 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 455 V C -0.239 175.861 176.094 0.010 0.000 1.073 455 V CA -0.985 61.324 62.300 0.016 0.000 0.921 455 V CB 2.011 33.847 31.823 0.023 0.000 1.009 455 V HN 0.034 nan 8.190 nan 0.000 0.426 456 S N 2.482 118.185 115.700 0.006 0.000 2.558 456 S HA 0.096 4.566 4.470 -0.000 0.000 0.291 456 S C 0.598 175.199 174.600 0.002 0.000 1.306 456 S CA 0.553 58.754 58.200 0.003 0.000 1.056 456 S CB 0.447 63.648 63.200 0.001 0.000 0.836 456 S HN 0.991 nan 8.310 nan 0.000 0.504 457 D N 0.850 121.250 120.400 0.001 0.000 2.422 457 D HA 0.066 4.706 4.640 -0.000 0.000 0.218 457 D C 0.045 176.345 176.300 -0.001 0.000 1.047 457 D CA 0.076 54.077 54.000 0.001 0.000 0.885 457 D CB -0.117 40.684 40.800 0.001 0.000 1.035 457 D HN 0.680 nan 8.370 nan 0.000 0.502 458 D N 2.246 122.645 120.400 -0.001 0.000 3.167 458 D HA -0.119 4.521 4.640 -0.000 0.000 0.232 458 D C -1.435 174.863 176.300 -0.003 0.000 1.231 458 D CA -0.335 53.664 54.000 -0.002 0.000 0.845 458 D CB 1.125 41.924 40.800 -0.002 0.000 1.157 458 D HN 0.137 nan 8.370 nan 0.000 0.576 459 P HA 0.009 nan 4.420 nan 0.000 0.245 459 P C 0.199 177.496 177.300 -0.005 0.000 1.212 459 P CA 0.358 63.455 63.100 -0.004 0.000 0.774 459 P CB 0.688 32.386 31.700 -0.004 0.000 0.999 460 D N -0.233 120.164 120.400 -0.005 0.000 3.105 460 D HA 0.045 4.685 4.640 -0.000 0.000 0.291 460 D C 0.273 176.570 176.300 -0.005 0.000 1.218 460 D CA 0.522 54.519 54.000 -0.005 0.000 1.029 460 D CB -0.489 40.309 40.800 -0.004 0.000 1.207 460 D HN 0.135 nan 8.370 nan 0.000 0.437 461 N N 0.968 119.665 118.700 -0.005 0.000 2.546 461 N HA 0.262 5.002 4.740 -0.000 0.000 0.238 461 N C 0.159 175.665 175.510 -0.005 0.000 0.984 461 N CA -0.098 52.949 53.050 -0.005 0.000 0.935 461 N CB 1.303 39.788 38.487 -0.004 0.000 1.122 461 N HN -0.051 nan 8.380 nan 0.000 0.510 462 L N 1.400 122.619 121.223 -0.007 0.000 2.672 462 L HA 0.158 4.498 4.340 -0.000 0.000 0.236 462 L C 1.273 178.139 176.870 -0.007 0.000 1.186 462 L CA 0.197 55.032 54.840 -0.008 0.000 0.977 462 L CB -0.291 41.761 42.059 -0.011 0.000 1.203 462 L HN 0.543 nan 8.230 nan 0.000 0.448 463 E N 1.116 121.313 120.200 -0.005 0.000 2.463 463 E HA -0.195 4.155 4.350 -0.000 0.000 0.201 463 E C 1.189 177.787 176.600 -0.002 0.000 1.045 463 E CA 0.882 57.280 56.400 -0.004 0.000 0.872 463 E CB 0.056 29.755 29.700 -0.002 0.000 0.797 463 E HN 0.603 nan 8.360 nan 0.000 0.538 464 D N 0.097 120.495 120.400 -0.003 0.000 2.363 464 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 464 D C 1.359 177.658 176.300 -0.001 0.000 1.020 464 D CA 0.531 54.530 54.000 -0.001 0.000 0.892 464 D CB 0.404 41.203 40.800 -0.001 0.000 0.900 464 D HN 0.227 nan 8.370 nan 0.000 0.531 465 V N -3.553 116.359 119.914 -0.004 0.000 3.337 465 V HA 0.233 4.353 4.120 -0.000 0.000 0.307 465 V C -0.097 175.994 176.094 -0.006 0.000 1.505 465 V CA -0.652 61.645 62.300 -0.006 0.000 1.072 465 V CB 0.303 32.119 31.823 -0.012 0.000 0.929 465 V HN -0.232 nan 8.190 nan 0.000 0.455 466 D N 3.478 123.877 120.400 -0.003 0.000 2.357 466 D HA 0.415 5.055 4.640 -0.000 0.000 0.242 466 D C -0.297 176.007 176.300 0.007 0.000 1.153 466 D CA 1.301 55.302 54.000 0.001 0.000 0.918 466 D CB 1.233 42.034 40.800 0.002 0.000 1.181 466 D HN 0.831 nan 8.370 nan 0.000 0.435 467 D N -1.199 119.209 120.400 0.013 0.000 2.926 467 D HA -0.074 4.566 4.640 -0.000 0.000 0.282 467 D C 0.501 176.815 176.300 0.024 0.000 1.201 467 D CA -0.531 53.479 54.000 0.017 0.000 0.735 467 D CB 0.754 41.564 40.800 0.017 0.000 1.257 467 D HN 0.366 nan 8.370 nan 0.000 0.428 468 E N 0.460 120.673 120.200 0.022 0.000 2.086 468 E HA -0.272 4.078 4.350 -0.000 0.000 0.200 468 E C 1.531 178.152 176.600 0.035 0.000 1.012 468 E CA 2.050 58.463 56.400 0.022 0.000 0.812 468 E CB 0.109 29.818 29.700 0.016 0.000 0.743 468 E HN 0.495 nan 8.360 nan 0.000 0.453 469 E N 0.118 120.343 120.200 0.042 0.000 2.051 469 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 469 E C 2.306 178.985 176.600 0.132 0.000 0.991 469 E CA 1.165 57.605 56.400 0.067 0.000 0.799 469 E CB -0.147 29.591 29.700 0.063 0.000 0.748 469 E HN 0.350 nan 8.360 nan 0.000 0.449 470 L N 0.941 122.228 121.223 0.108 0.000 2.046 470 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 470 L C 2.075 179.026 176.870 0.135 0.000 1.077 470 L CA 1.472 56.383 54.840 0.118 0.000 0.747 470 L CB -0.248 41.820 42.059 0.015 0.000 0.896 470 L HN 0.107 nan 8.230 nan 0.000 0.432 471 N N 0.089 118.836 118.700 0.078 0.000 2.132 471 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 471 N C 1.574 177.128 175.510 0.072 0.000 1.015 471 N CA 1.423 54.510 53.050 0.061 0.000 0.864 471 N CB -0.216 38.292 38.487 0.035 0.000 1.006 471 N HN 0.506 nan 8.380 nan 0.000 0.430 472 A N -1.093 121.770 122.820 0.072 0.000 2.248 472 A HA -0.110 4.210 4.320 -0.000 0.000 0.210 472 A C 1.335 178.913 177.584 -0.009 0.000 1.174 472 A CA 0.811 52.860 52.037 0.020 0.000 0.750 472 A CB -0.602 18.389 19.000 -0.015 0.000 0.780 472 A HN 0.475 nan 8.150 nan 0.000 0.478 473 H N -0.963 118.105 119.070 -0.004 0.000 2.562 473 H HA 0.206 4.762 4.556 -0.000 0.000 0.267 473 H C -0.164 175.159 175.328 -0.008 0.000 0.959 473 H CA 0.154 56.199 56.048 -0.005 0.000 1.204 473 H CB 0.237 29.995 29.762 -0.006 0.000 1.430 473 H HN 0.371 nan 8.280 nan 0.000 0.545 474 L N 2.833 124.119 121.223 0.106 0.000 2.313 474 L HA 0.172 4.512 4.340 -0.000 0.000 0.282 474 L C 0.065 176.948 176.870 0.022 0.000 1.092 474 L CA -0.196 54.674 54.840 0.050 0.000 0.831 474 L CB 0.803 42.882 42.059 0.033 0.000 1.159 474 L HN -0.076 nan 8.230 nan 0.000 0.442 475 L N 2.572 123.802 121.223 0.011 0.000 2.453 475 L HA 0.283 4.623 4.340 -0.000 0.000 0.261 475 L C 0.430 177.299 176.870 -0.001 0.000 1.179 475 L CA -0.643 54.197 54.840 -0.001 0.000 0.813 475 L CB 0.213 42.270 42.059 -0.004 0.000 1.110 475 L HN 0.691 nan 8.230 nan 0.000 0.466 476 N N -1.077 117.621 118.700 -0.003 0.000 2.448 476 N HA 0.119 4.859 4.740 -0.000 0.000 0.274 476 N C 0.561 176.069 175.510 -0.003 0.000 1.239 476 N CA -0.735 52.313 53.050 -0.002 0.000 0.982 476 N CB 0.567 39.053 38.487 -0.002 0.000 1.199 476 N HN 0.503 nan 8.380 nan 0.000 0.576 477 E N 0.213 120.412 120.200 -0.003 0.000 2.055 477 E HA -0.348 4.002 4.350 -0.000 0.000 0.209 477 E C 1.338 177.938 176.600 -0.000 0.000 1.036 477 E CA 1.834 58.233 56.400 -0.002 0.000 0.849 477 E CB -0.528 29.171 29.700 -0.001 0.000 0.767 477 E HN 0.853 nan 8.360 nan 0.000 0.461 478 E N 0.125 120.326 120.200 0.001 0.000 2.045 478 E HA -0.264 4.086 4.350 -0.000 0.000 0.212 478 E C 1.990 178.593 176.600 0.004 0.000 1.039 478 E CA 2.036 58.438 56.400 0.003 0.000 0.860 478 E CB -0.337 29.365 29.700 0.003 0.000 0.776 478 E HN 0.231 nan 8.360 nan 0.000 0.467 479 A N 0.202 123.023 122.820 0.002 0.000 1.917 479 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 479 A C 2.417 180.004 177.584 0.005 0.000 1.182 479 A CA 2.262 54.300 52.037 0.003 0.000 0.633 479 A CB -1.090 17.909 19.000 -0.002 0.000 0.819 479 A HN 0.385 nan 8.150 nan 0.000 0.448 480 S N -0.788 114.912 115.700 -0.000 0.000 2.343 480 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 480 S C 2.065 176.666 174.600 0.002 0.000 1.033 480 S CA 1.774 59.970 58.200 -0.006 0.000 1.014 480 S CB -0.334 62.857 63.200 -0.015 0.000 0.915 480 S HN 0.570 nan 8.310 nan 0.000 0.435 481 K N 0.085 120.488 120.400 0.004 0.000 2.173 481 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 481 K C 1.987 178.603 176.600 0.026 0.000 1.046 481 K CA 1.587 57.882 56.287 0.013 0.000 0.929 481 K CB -0.292 32.215 32.500 0.011 0.000 0.720 481 K HN 0.354 nan 8.250 nan 0.000 0.453 482 L N 1.120 122.358 121.223 0.025 0.000 2.049 482 L HA -0.088 4.252 4.340 -0.000 0.000 0.203 482 L C 2.097 178.997 176.870 0.050 0.000 1.074 482 L CA 1.775 56.635 54.840 0.033 0.000 0.749 482 L CB -0.541 41.533 42.059 0.025 0.000 0.907 482 L HN -0.054 nan 8.230 nan 0.000 0.439 483 K N -0.237 120.191 120.400 0.047 0.000 2.160 483 K HA -0.285 4.035 4.320 -0.000 0.000 0.206 483 K C 2.064 178.733 176.600 0.114 0.000 1.047 483 K CA 1.954 58.283 56.287 0.070 0.000 0.930 483 K CB -0.212 32.314 32.500 0.043 0.000 0.720 483 K HN 0.620 nan 8.250 nan 0.000 0.450 484 E N 0.491 120.741 120.200 0.083 0.000 2.046 484 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 484 E C 2.195 178.900 176.600 0.175 0.000 0.982 484 E CA 0.806 57.277 56.400 0.118 0.000 0.800 484 E CB -0.153 29.576 29.700 0.048 0.000 0.756 484 E HN 0.267 nan 8.360 nan 0.000 0.449 485 R N 0.328 120.895 120.500 0.111 0.000 2.134 485 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 485 R C 2.340 178.705 176.300 0.109 0.000 1.143 485 R CA 2.145 58.302 56.100 0.096 0.000 0.957 485 R CB -0.461 29.877 30.300 0.062 0.000 0.867 485 R HN 0.324 nan 8.270 nan 0.000 0.441 486 I N -1.041 119.596 120.570 0.112 0.000 2.315 486 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 486 I C 2.175 178.369 176.117 0.128 0.000 1.117 486 I CA 1.235 62.593 61.300 0.096 0.000 1.404 486 I CB -0.324 37.724 38.000 0.081 0.000 1.071 486 I HN 0.369 nan 8.210 nan 0.000 0.419 487 W N 1.558 122.866 121.300 0.013 0.000 2.363 487 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 487 W C 2.165 178.702 176.519 0.030 0.000 1.212 487 W CA 1.525 58.879 57.345 0.015 0.000 1.260 487 W CB -0.069 29.398 29.460 0.011 0.000 1.131 487 W HN 0.029 nan 8.180 nan 0.000 0.530 488 I N 0.313 121.053 120.570 0.284 0.000 2.493 488 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 488 I C 2.547 178.645 176.117 -0.031 0.000 1.160 488 I CA 1.440 62.827 61.300 0.146 0.000 1.445 488 I CB -1.085 37.032 38.000 0.196 0.000 1.086 488 I HN 0.168 nan 8.210 nan 0.000 0.433 489 G N 0.692 109.478 108.800 -0.025 0.000 2.411 489 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.213 489 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.213 489 G C 1.678 176.518 174.900 -0.100 0.000 1.166 489 G CA 0.056 45.131 45.100 -0.042 0.000 0.802 489 G HN 0.194 nan 8.290 nan 0.000 0.533 490 L N 0.632 121.762 121.223 -0.155 0.000 1.994 490 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 490 L C 2.009 178.716 176.870 -0.272 0.000 1.071 490 L CA 0.953 55.672 54.840 -0.201 0.000 0.745 490 L CB -0.209 41.712 42.059 -0.231 0.000 0.892 490 L HN 0.162 nan 8.230 nan 0.000 0.431 491 N N -0.271 118.146 118.700 -0.470 0.000 2.314 491 N HA 0.089 4.829 4.740 -0.000 0.000 0.200 491 N C 1.559 176.959 175.510 -0.184 0.000 1.135 491 N CA 0.644 53.425 53.050 -0.448 0.000 0.835 491 N CB 0.530 38.422 38.487 -0.992 0.000 0.989 491 N HN 0.234 nan 8.380 nan 0.000 0.478 492 A N 1.592 124.327 122.820 -0.141 0.000 1.884 492 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 492 A C 1.987 179.549 177.584 -0.037 0.000 1.197 492 A CA 2.107 54.106 52.037 -0.063 0.000 0.637 492 A CB -0.823 18.149 19.000 -0.047 0.000 0.827 492 A HN 0.300 nan 8.150 nan 0.000 0.450 493 D N -1.459 118.922 120.400 -0.031 0.000 2.160 493 D HA -0.250 4.390 4.640 -0.000 0.000 0.189 493 D C 1.705 178.009 176.300 0.006 0.000 1.003 493 D CA 2.188 56.180 54.000 -0.013 0.000 0.846 493 D CB -0.301 40.496 40.800 -0.005 0.000 0.949 493 D HN 0.498 nan 8.370 nan 0.000 0.446 494 F N 0.447 120.338 119.950 -0.098 0.000 2.134 494 F HA -0.092 4.435 4.527 0.000 0.000 0.299 494 F C 1.862 177.635 175.800 -0.045 0.000 1.097 494 F CA 1.057 59.014 58.000 -0.072 0.000 1.264 494 F CB -0.333 38.614 39.000 -0.088 0.000 1.001 494 F HN 0.021 nan 8.300 nan 0.000 0.479 495 L N 0.156 121.246 121.223 -0.222 0.000 2.131 495 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 495 L C 2.357 179.061 176.870 -0.276 0.000 1.092 495 L CA 1.062 55.721 54.840 -0.301 0.000 0.759 495 L CB -0.617 41.446 42.059 0.007 0.000 0.903 495 L HN 0.271 nan 8.230 nan 0.000 0.435 496 L N -0.972 120.139 121.223 -0.186 0.000 2.201 496 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 496 L C 2.364 179.139 176.870 -0.158 0.000 1.105 496 L CA 0.795 55.557 54.840 -0.131 0.000 0.775 496 L CB -0.232 41.780 42.059 -0.079 0.000 0.913 496 L HN 0.171 nan 8.230 nan 0.000 0.440 497 E N -0.565 119.496 120.200 -0.231 0.000 2.072 497 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 497 E C 2.207 178.665 176.600 -0.236 0.000 0.982 497 E CA 0.743 57.019 56.400 -0.208 0.000 0.803 497 E CB 0.042 29.621 29.700 -0.202 0.000 0.755 497 E HN 0.243 nan 8.360 nan 0.000 0.453 498 Q N 0.448 120.012 119.800 -0.393 0.000 2.084 498 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 498 Q C 1.984 177.890 176.000 -0.156 0.000 0.978 498 Q CA 1.564 57.193 55.803 -0.290 0.000 0.844 498 Q CB -0.135 28.367 28.738 -0.394 0.000 0.898 498 Q HN 0.268 nan 8.270 nan 0.000 0.426 499 E N -0.718 119.393 120.200 -0.147 0.000 2.085 499 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 499 E C 1.788 178.346 176.600 -0.070 0.000 0.994 499 E CA 1.480 57.830 56.400 -0.084 0.000 0.801 499 E CB -0.128 29.529 29.700 -0.071 0.000 0.743 499 E HN 0.234 nan 8.360 nan 0.000 0.453 500 S N 0.019 115.669 115.700 -0.083 0.000 2.406 500 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 500 S C 1.838 176.407 174.600 -0.052 0.000 1.020 500 S CA 0.906 59.069 58.200 -0.061 0.000 0.965 500 S CB -0.102 63.061 63.200 -0.062 0.000 0.798 500 S HN 0.245 nan 8.310 nan 0.000 0.488 501 K N 0.741 121.103 120.400 -0.063 0.000 2.097 501 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 501 K C 2.085 178.666 176.600 -0.031 0.000 1.049 501 K CA 0.947 57.208 56.287 -0.043 0.000 0.933 501 K CB -0.073 32.400 32.500 -0.046 0.000 0.717 501 K HN 0.078 nan 8.250 nan 0.000 0.442 502 R N 0.530 121.009 120.500 -0.035 0.000 2.377 502 R HA -0.006 4.334 4.340 -0.000 0.000 0.207 502 R C 1.682 177.970 176.300 -0.019 0.000 1.075 502 R CA 0.402 56.488 56.100 -0.023 0.000 1.035 502 R CB 0.011 30.297 30.300 -0.023 0.000 0.857 502 R HN 0.214 nan 8.270 nan 0.000 0.475 503 L N -0.468 120.742 121.223 -0.022 0.000 2.162 503 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 503 L C 1.943 178.805 176.870 -0.013 0.000 1.086 503 L CA 0.952 55.781 54.840 -0.017 0.000 0.778 503 L CB -0.097 41.950 42.059 -0.020 0.000 0.928 503 L HN 0.054 nan 8.230 nan 0.000 0.446 504 K N -0.023 120.369 120.400 -0.013 0.000 2.116 504 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 504 K C 1.790 178.385 176.600 -0.007 0.000 1.052 504 K CA 0.733 57.015 56.287 -0.009 0.000 0.952 504 K CB -0.129 32.366 32.500 -0.009 0.000 0.729 504 K HN 0.375 nan 8.250 nan 0.000 0.446 505 Q N 1.010 120.805 119.800 -0.008 0.000 2.576 505 Q HA -0.099 4.241 4.340 -0.000 0.000 0.218 505 Q C 0.135 176.132 176.000 -0.004 0.000 0.983 505 Q CA 0.861 56.661 55.803 -0.005 0.000 0.920 505 Q CB 0.007 28.742 28.738 -0.006 0.000 0.973 505 Q HN 0.372 nan 8.270 nan 0.000 0.528 506 E N 0.000 120.197 120.200 -0.005 0.000 2.725 506 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 506 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 506 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 506 E HN 0.000 nan 8.360 nan 0.000 0.440