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_B 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 3.962 3.960 0.004 0.000 0.000 435 G C 0.000 174.929 174.900 0.048 0.000 0.000 435 G CA 0.000 45.128 45.100 0.046 0.000 0.000 436 S N -1.199 114.541 115.700 0.067 0.000 2.458 436 S HA 0.157 4.629 4.470 0.004 0.000 0.223 436 S C 1.012 175.674 174.600 0.104 0.000 1.019 436 S CA 0.656 58.897 58.200 0.069 0.000 0.937 436 S CB -0.078 63.162 63.200 0.066 0.000 0.788 436 S HN 0.481 nan 8.310 nan 0.000 0.511 437 Y N 2.166 122.469 120.300 0.004 0.000 3.115 437 Y HA 0.236 4.788 4.550 0.003 0.000 0.252 437 Y C 1.009 176.912 175.900 0.005 0.000 0.907 437 Y CA -0.679 57.424 58.100 0.004 0.000 1.261 437 Y CB -0.636 37.827 38.460 0.004 0.000 1.128 437 Y HN 0.254 nan 8.280 nan 0.000 0.541 438 C N 4.898 124.244 119.300 0.077 0.000 2.596 438 C HA 0.290 4.753 4.460 0.004 0.000 0.414 438 C C -1.629 173.365 174.990 0.008 0.000 1.396 438 C CA -2.001 56.999 59.018 -0.030 0.000 1.698 438 C CB -0.886 26.937 27.740 0.138 0.000 2.572 438 C HN 0.480 nan 8.230 nan 0.000 0.604 439 P HA 0.108 nan 4.420 nan 0.000 0.273 439 P C -0.278 177.029 177.300 0.010 0.000 1.258 439 P CA -0.210 62.880 63.100 -0.016 0.000 0.802 439 P CB 0.389 32.072 31.700 -0.028 0.000 1.040 440 R N 1.150 121.656 120.500 0.010 0.000 2.537 440 R HA 0.050 4.392 4.340 0.004 0.000 0.280 440 R C 0.703 177.017 176.300 0.024 0.000 1.058 440 R CA -0.163 55.948 56.100 0.019 0.000 1.057 440 R CB -0.104 30.206 30.300 0.016 0.000 0.973 440 R HN 0.419 nan 8.270 nan 0.000 0.438 441 N N 4.610 123.330 118.700 0.033 0.000 2.470 441 N HA -0.018 4.724 4.740 0.004 0.000 0.268 441 N C 0.827 176.368 175.510 0.052 0.000 1.136 441 N CA -0.150 52.924 53.050 0.041 0.000 0.961 441 N CB 0.738 39.251 38.487 0.043 0.000 1.067 441 N HN 0.512 nan 8.380 nan 0.000 0.468 442 L N 3.179 124.434 121.223 0.053 0.000 1.951 442 L HA -0.167 4.175 4.340 0.004 0.000 0.222 442 L C 1.603 178.529 176.870 0.094 0.000 1.078 442 L CA 1.590 56.463 54.840 0.054 0.000 0.778 442 L CB -0.862 41.225 42.059 0.047 0.000 0.893 442 L HN 0.681 nan 8.230 nan 0.000 0.436 443 H N -0.453 118.625 119.070 0.014 0.000 2.553 443 H HA 0.350 4.908 4.556 0.004 0.000 0.222 443 H C 0.579 175.918 175.328 0.018 0.000 1.779 443 H CA -0.321 55.738 56.048 0.017 0.000 1.241 443 H CB 0.002 29.774 29.762 0.015 0.000 1.647 443 H HN 0.204 nan 8.280 nan 0.000 0.523 444 L N 2.302 123.638 121.223 0.189 0.000 2.966 444 L HA 0.254 4.596 4.340 0.004 0.000 0.262 444 L C -0.511 176.433 176.870 0.124 0.000 1.165 444 L CA 0.089 55.001 54.840 0.120 0.000 0.978 444 L CB 0.709 42.808 42.059 0.066 0.000 1.337 444 L HN 0.379 nan 8.230 nan 0.000 0.563 445 L N 0.084 121.388 121.223 0.136 0.000 2.344 445 L HA 0.484 4.826 4.340 0.004 0.000 0.272 445 L C -2.134 174.812 176.870 0.128 0.000 1.035 445 L CA -1.999 52.901 54.840 0.100 0.000 0.807 445 L CB 0.455 42.545 42.059 0.052 0.000 1.237 445 L HN -0.206 nan 8.230 nan 0.000 0.442 446 P HA 0.108 nan 4.420 nan 0.000 0.269 446 P C -0.655 176.715 177.300 0.116 0.000 1.209 446 P CA -0.291 62.922 63.100 0.190 0.000 0.776 446 P CB 0.590 32.483 31.700 0.323 0.000 0.876 447 T N -2.049 112.578 114.554 0.122 0.000 2.859 447 T HA 0.235 4.587 4.350 0.004 0.000 0.281 447 T C 1.181 175.974 174.700 0.155 0.000 1.005 447 T CA -0.496 61.629 62.100 0.041 0.000 1.025 447 T CB 0.882 69.704 68.868 -0.076 0.000 0.977 447 T HN 0.176 nan 8.240 nan 0.000 0.458 448 T N 1.766 116.367 114.554 0.080 0.000 2.737 448 T HA -0.138 4.214 4.350 0.004 0.000 0.269 448 T C 1.207 175.984 174.700 0.129 0.000 1.040 448 T CA 2.074 64.233 62.100 0.098 0.000 1.142 448 T CB -0.654 68.228 68.868 0.023 0.000 0.861 448 T HN 0.779 nan 8.240 nan 0.000 0.456 449 D N 0.132 120.577 120.400 0.074 0.000 2.350 449 D HA -0.026 4.616 4.640 0.004 0.000 0.216 449 D C 2.146 178.480 176.300 0.057 0.000 0.968 449 D CA 1.021 55.054 54.000 0.054 0.000 0.894 449 D CB -0.013 40.804 40.800 0.028 0.000 0.909 449 D HN 0.542 nan 8.370 nan 0.000 0.520 450 T N -3.101 111.499 114.554 0.076 0.000 3.057 450 T HA -0.027 4.326 4.350 0.004 0.000 0.254 450 T C 1.456 176.105 174.700 -0.085 0.000 1.094 450 T CA 0.233 62.332 62.100 -0.002 0.000 1.088 450 T CB -0.273 68.582 68.868 -0.021 0.000 0.934 450 T HN 0.149 nan 8.240 nan 0.000 0.497 451 Y N 0.345 120.651 120.300 0.009 0.000 2.462 451 Y HA 0.500 5.052 4.550 0.003 0.000 0.261 451 Y C 1.861 177.763 175.900 0.003 0.000 1.146 451 Y CA -0.177 57.926 58.100 0.006 0.000 1.283 451 Y CB 0.107 38.568 38.460 0.003 0.000 1.090 451 Y HN 0.152 nan 8.280 nan 0.000 0.526 452 L N -1.284 120.010 121.223 0.118 0.000 2.200 452 L HA -0.073 4.269 4.340 0.004 0.000 0.200 452 L C 2.378 179.267 176.870 0.032 0.000 1.072 452 L CA 1.040 55.920 54.840 0.067 0.000 0.787 452 L CB -0.399 41.691 42.059 0.052 0.000 0.957 452 L HN 0.133 nan 8.230 nan 0.000 0.459 453 S N -0.739 114.971 115.700 0.017 0.000 2.595 453 S HA -0.123 4.350 4.470 0.004 0.000 0.235 453 S C 1.716 176.306 174.600 -0.016 0.000 0.974 453 S CA 0.670 58.870 58.200 0.000 0.000 0.942 453 S CB -0.261 62.938 63.200 -0.002 0.000 0.766 453 S HN 0.291 nan 8.310 nan 0.000 0.536 454 K N 0.273 120.658 120.400 -0.026 0.000 2.305 454 K HA 0.205 4.527 4.320 0.004 0.000 0.199 454 K C -0.159 176.434 176.600 -0.011 0.000 1.047 454 K CA 0.291 56.554 56.287 -0.039 0.000 0.976 454 K CB 0.259 32.710 32.500 -0.082 0.000 0.765 454 K HN 0.291 nan 8.250 nan 0.000 0.474 455 V N 1.374 121.292 119.914 0.006 0.000 2.547 455 V HA 0.129 4.251 4.120 0.004 0.000 0.299 455 V C 0.033 176.132 176.094 0.008 0.000 1.040 455 V CA -0.707 61.600 62.300 0.012 0.000 0.913 455 V CB 1.835 33.672 31.823 0.023 0.000 0.992 455 V HN 0.083 nan 8.190 nan 0.000 0.449 456 S N 2.314 118.018 115.700 0.006 0.000 2.563 456 S HA 0.040 4.512 4.470 0.004 0.000 0.284 456 S C 0.606 175.210 174.600 0.006 0.000 1.331 456 S CA -0.165 58.038 58.200 0.005 0.000 1.047 456 S CB 0.366 63.568 63.200 0.004 0.000 0.859 456 S HN 0.831 nan 8.310 nan 0.000 0.514 457 D N -0.001 120.401 120.400 0.004 0.000 2.449 457 D HA 0.028 4.670 4.640 0.004 0.000 0.210 457 D C -0.075 176.227 176.300 0.003 0.000 1.094 457 D CA -0.004 53.998 54.000 0.004 0.000 0.846 457 D CB 0.123 40.925 40.800 0.004 0.000 1.003 457 D HN 0.490 nan 8.370 nan 0.000 0.504 458 D N 2.307 122.709 120.400 0.003 0.000 2.554 458 D HA -0.071 4.571 4.640 0.004 0.000 0.251 458 D C -1.288 175.014 176.300 0.002 0.000 1.213 458 D CA -0.665 53.337 54.000 0.002 0.000 0.900 458 D CB 1.506 42.307 40.800 0.002 0.000 1.135 458 D HN 0.100 nan 8.370 nan 0.000 0.522 459 P HA -0.002 nan 4.420 nan 0.000 0.226 459 P C 0.706 178.006 177.300 0.000 0.000 1.161 459 P CA 0.358 63.459 63.100 0.001 0.000 0.804 459 P CB 0.764 32.465 31.700 0.001 0.000 0.829 460 D N -0.801 119.599 120.400 0.000 0.000 2.290 460 D HA -0.017 4.625 4.640 0.004 0.000 0.224 460 D C 0.834 177.134 176.300 0.000 0.000 0.967 460 D CA 0.761 54.761 54.000 0.000 0.000 0.893 460 D CB -0.473 40.327 40.800 0.000 0.000 1.037 460 D HN -0.032 nan 8.370 nan 0.000 0.477 461 N N 1.224 119.924 118.700 0.001 0.000 3.298 461 N HA 0.066 4.808 4.740 0.004 0.000 0.292 461 N C 0.017 175.528 175.510 0.002 0.000 1.271 461 N CA -0.039 53.012 53.050 0.002 0.000 1.184 461 N CB 0.069 38.557 38.487 0.001 0.000 1.452 461 N HN 0.087 nan 8.380 nan 0.000 0.534 462 L N 1.018 122.242 121.223 0.002 0.000 2.747 462 L HA 0.063 4.405 4.340 0.004 0.000 0.248 462 L C 0.722 177.595 176.870 0.005 0.000 1.191 462 L CA 0.526 55.368 54.840 0.004 0.000 1.003 462 L CB -0.212 41.849 42.059 0.003 0.000 1.235 462 L HN 0.101 nan 8.230 nan 0.000 0.426 463 E N 0.460 120.663 120.200 0.005 0.000 2.354 463 E HA -0.011 4.341 4.350 0.004 0.000 0.252 463 E C 0.438 177.041 176.600 0.006 0.000 1.330 463 E CA -0.038 56.365 56.400 0.006 0.000 1.658 463 E CB 0.076 29.779 29.700 0.004 0.000 1.460 463 E HN 0.405 nan 8.360 nan 0.000 0.435 464 D N -0.314 120.091 120.400 0.007 0.000 2.525 464 D HA -0.060 4.583 4.640 0.004 0.000 0.231 464 D C 1.045 177.350 176.300 0.009 0.000 1.216 464 D CA 0.211 54.215 54.000 0.007 0.000 0.813 464 D CB 0.494 41.297 40.800 0.005 0.000 1.108 464 D HN 0.193 nan 8.370 nan 0.000 0.524 465 V N -1.462 118.459 119.914 0.012 0.000 3.276 465 V HA 0.356 4.478 4.120 0.004 0.000 0.319 465 V C -0.614 175.492 176.094 0.021 0.000 1.427 465 V CA -0.444 61.865 62.300 0.016 0.000 1.102 465 V CB -0.371 31.461 31.823 0.016 0.000 1.020 465 V HN -0.246 nan 8.190 nan 0.000 0.456 466 D N 3.553 123.964 120.400 0.018 0.000 2.348 466 D HA 0.420 5.062 4.640 0.004 0.000 0.253 466 D C 0.347 176.657 176.300 0.017 0.000 1.161 466 D CA 0.772 54.784 54.000 0.020 0.000 0.876 466 D CB 0.974 41.783 40.800 0.015 0.000 1.160 466 D HN 0.693 nan 8.370 nan 0.000 0.459 467 D N 2.780 123.191 120.400 0.019 0.000 3.279 467 D HA 0.039 4.681 4.640 0.004 0.000 0.336 467 D C 0.410 176.714 176.300 0.006 0.000 1.512 467 D CA -0.324 53.684 54.000 0.013 0.000 0.754 467 D CB -0.149 40.660 40.800 0.017 0.000 1.278 467 D HN 0.474 nan 8.370 nan 0.000 0.553 468 E N 0.180 120.380 120.200 0.001 0.000 4.540 468 E HA -0.367 3.985 4.350 0.004 0.000 0.175 468 E C 1.096 177.673 176.600 -0.038 0.000 1.236 468 E CA 2.183 58.574 56.400 -0.015 0.000 2.396 468 E CB -1.053 28.637 29.700 -0.016 0.000 1.797 468 E HN 0.479 nan 8.360 nan 0.000 0.437 469 E N 0.810 120.987 120.200 -0.038 0.000 2.077 469 E HA -0.168 4.184 4.350 0.004 0.000 0.193 469 E C 2.425 178.947 176.600 -0.130 0.000 0.989 469 E CA 1.438 57.784 56.400 -0.090 0.000 0.800 469 E CB -0.132 29.547 29.700 -0.036 0.000 0.746 469 E HN 0.375 nan 8.360 nan 0.000 0.452 470 L N 1.095 122.345 121.223 0.045 0.000 2.017 470 L HA -0.174 4.168 4.340 0.004 0.000 0.208 470 L C 1.630 178.569 176.870 0.114 0.000 1.073 470 L CA 1.767 56.730 54.840 0.205 0.000 0.745 470 L CB -0.326 41.814 42.059 0.134 0.000 0.894 470 L HN 0.028 nan 8.230 nan 0.000 0.432 471 N N 0.031 118.749 118.700 0.030 0.000 2.666 471 N HA -0.016 4.726 4.740 0.004 0.000 0.194 471 N C 0.769 176.263 175.510 -0.026 0.000 1.220 471 N CA 0.879 53.935 53.050 0.010 0.000 0.928 471 N CB 0.026 38.514 38.487 0.002 0.000 0.997 471 N HN 0.568 nan 8.380 nan 0.000 0.447 472 A N -1.360 121.403 122.820 -0.096 0.000 2.538 472 A HA 0.142 4.464 4.320 0.004 0.000 0.269 472 A C 0.457 177.918 177.584 -0.205 0.000 1.231 472 A CA -0.291 51.657 52.037 -0.148 0.000 0.948 472 A CB -0.034 18.860 19.000 -0.176 0.000 1.110 472 A HN 0.294 nan 8.150 nan 0.000 0.529 473 H N 0.344 119.412 119.070 -0.004 0.000 2.538 473 H HA 0.248 4.805 4.556 0.002 0.000 0.286 473 H C -0.494 174.830 175.328 -0.007 0.000 1.035 473 H CA 0.402 56.447 56.048 -0.004 0.000 1.169 473 H CB -0.100 29.659 29.762 -0.004 0.000 1.417 473 H HN 0.500 nan 8.280 nan 0.000 0.567 474 L N -0.239 121.021 121.223 0.062 0.000 2.454 474 L HA 0.353 4.696 4.340 0.004 0.000 0.258 474 L C -0.543 176.334 176.870 0.012 0.000 1.025 474 L CA -1.303 53.559 54.840 0.036 0.000 0.901 474 L CB 0.725 42.802 42.059 0.030 0.000 1.210 474 L HN -0.227 nan 8.230 nan 0.000 0.457 475 L N 0.251 121.480 121.223 0.011 0.000 2.461 475 L HA 0.439 4.781 4.340 0.004 0.000 0.272 475 L C 0.800 177.668 176.870 -0.002 0.000 1.197 475 L CA -0.024 54.818 54.840 0.002 0.000 0.836 475 L CB -0.401 41.661 42.059 0.006 0.000 1.105 475 L HN 0.750 nan 8.230 nan 0.000 0.477 476 N N 0.576 119.274 118.700 -0.003 0.000 2.271 476 N HA 0.066 4.808 4.740 0.004 0.000 0.276 476 N C 0.630 176.138 175.510 -0.004 0.000 1.292 476 N CA 0.125 53.172 53.050 -0.004 0.000 0.934 476 N CB 0.038 38.523 38.487 -0.004 0.000 1.037 476 N HN 0.701 nan 8.380 nan 0.000 0.483 477 E N -0.475 119.722 120.200 -0.004 0.000 2.011 477 E HA -0.141 4.211 4.350 0.004 0.000 0.191 477 E C 1.605 178.205 176.600 -0.000 0.000 0.980 477 E CA 0.704 57.102 56.400 -0.003 0.000 0.814 477 E CB -0.362 29.337 29.700 -0.003 0.000 0.775 477 E HN 0.627 nan 8.360 nan 0.000 0.454 478 E N 0.254 120.455 120.200 0.001 0.000 2.130 478 E HA -0.225 4.128 4.350 0.004 0.000 0.196 478 E C 1.838 178.441 176.600 0.006 0.000 0.998 478 E CA 1.051 57.454 56.400 0.004 0.000 0.806 478 E CB 0.008 29.710 29.700 0.004 0.000 0.738 478 E HN 0.173 nan 8.360 nan 0.000 0.459 479 A N -0.069 122.753 122.820 0.005 0.000 1.935 479 A HA -0.056 4.267 4.320 0.004 0.000 0.214 479 A C 2.163 179.752 177.584 0.008 0.000 1.178 479 A CA 1.244 53.286 52.037 0.007 0.000 0.640 479 A CB -0.203 18.799 19.000 0.004 0.000 0.825 479 A HN 0.216 nan 8.150 nan 0.000 0.447 480 S N -0.540 115.162 115.700 0.002 0.000 2.406 480 S HA -0.088 4.385 4.470 0.004 0.000 0.228 480 S C 1.949 176.549 174.600 0.000 0.000 1.020 480 S CA 1.375 59.573 58.200 -0.003 0.000 0.965 480 S CB -0.277 62.915 63.200 -0.013 0.000 0.798 480 S HN 0.554 nan 8.310 nan 0.000 0.488 481 K N 0.312 120.715 120.400 0.005 0.000 2.148 481 K HA -0.017 4.305 4.320 0.004 0.000 0.204 481 K C 1.938 178.553 176.600 0.024 0.000 1.050 481 K CA 1.043 57.336 56.287 0.011 0.000 0.942 481 K CB -0.256 32.251 32.500 0.010 0.000 0.724 481 K HN 0.301 nan 8.250 nan 0.000 0.446 482 L N 1.487 122.726 121.223 0.025 0.000 2.141 482 L HA -0.146 4.197 4.340 0.004 0.000 0.209 482 L C 2.295 179.196 176.870 0.052 0.000 1.094 482 L CA 1.546 56.407 54.840 0.035 0.000 0.763 482 L CB -0.107 41.969 42.059 0.028 0.000 0.908 482 L HN 0.013 nan 8.230 nan 0.000 0.437 483 K N -0.507 119.923 120.400 0.050 0.000 2.001 483 K HA -0.236 4.086 4.320 0.004 0.000 0.208 483 K C 2.110 178.781 176.600 0.119 0.000 1.048 483 K CA 1.613 57.946 56.287 0.078 0.000 0.932 483 K CB -0.136 32.394 32.500 0.049 0.000 0.715 483 K HN 0.342 nan 8.250 nan 0.000 0.437 484 E N 0.846 121.085 120.200 0.065 0.000 2.130 484 E HA -0.290 4.062 4.350 0.004 0.000 0.196 484 E C 2.118 178.809 176.600 0.152 0.000 0.998 484 E CA 1.413 57.859 56.400 0.076 0.000 0.806 484 E CB -0.053 29.654 29.700 0.011 0.000 0.738 484 E HN 0.245 nan 8.360 nan 0.000 0.459 485 R N 0.401 120.966 120.500 0.108 0.000 2.081 485 R HA -0.139 4.203 4.340 0.004 0.000 0.235 485 R C 2.234 178.602 176.300 0.114 0.000 1.131 485 R CA 1.727 57.886 56.100 0.098 0.000 0.960 485 R CB -0.282 30.055 30.300 0.063 0.000 0.856 485 R HN 0.252 nan 8.270 nan 0.000 0.436 486 I N -0.745 119.899 120.570 0.123 0.000 2.400 486 I HA -0.143 4.029 4.170 0.004 0.000 0.248 486 I C 2.168 178.369 176.117 0.140 0.000 1.109 486 I CA 0.789 62.152 61.300 0.106 0.000 1.425 486 I CB -0.330 37.720 38.000 0.085 0.000 1.094 486 I HN 0.297 nan 8.210 nan 0.000 0.425 487 W N 1.597 122.901 121.300 0.008 0.000 2.342 487 W HA -0.238 4.423 4.660 0.001 0.000 0.297 487 W C 2.212 178.743 176.519 0.020 0.000 1.213 487 W CA 1.434 58.782 57.345 0.005 0.000 1.251 487 W CB -0.073 29.386 29.460 -0.003 0.000 1.136 487 W HN 0.024 nan 8.180 nan 0.000 0.526 488 I N 0.770 121.582 120.570 0.403 0.000 2.208 488 I HA -0.222 3.950 4.170 0.004 0.000 0.245 488 I C 2.626 178.763 176.117 0.032 0.000 1.097 488 I CA 2.166 63.623 61.300 0.262 0.000 1.363 488 I CB -0.965 37.187 38.000 0.252 0.000 1.051 488 I HN 0.146 nan 8.210 nan 0.000 0.413 489 G N -0.108 108.703 108.800 0.018 0.000 2.394 489 G HA2 -0.168 3.795 3.960 0.004 0.000 0.214 489 G HA3 -0.168 3.795 3.960 0.004 0.000 0.214 489 G C 1.642 176.493 174.900 -0.081 0.000 1.176 489 G CA 0.490 45.579 45.100 -0.019 0.000 0.786 489 G HN 0.336 nan 8.290 nan 0.000 0.533 490 L N 0.521 121.663 121.223 -0.135 0.000 2.131 490 L HA -0.008 4.334 4.340 0.004 0.000 0.210 490 L C 1.769 178.478 176.870 -0.268 0.000 1.092 490 L CA 0.851 55.578 54.840 -0.188 0.000 0.759 490 L CB -0.172 41.760 42.059 -0.212 0.000 0.903 490 L HN 0.204 nan 8.230 nan 0.000 0.435 491 N N -0.391 118.057 118.700 -0.420 0.000 2.214 491 N HA 0.156 4.898 4.740 0.004 0.000 0.214 491 N C 1.507 176.924 175.510 -0.155 0.000 1.132 491 N CA 0.585 53.373 53.050 -0.435 0.000 0.856 491 N CB 0.788 38.615 38.487 -1.099 0.000 1.020 491 N HN 0.151 nan 8.380 nan 0.000 0.509 492 A N 0.782 123.543 122.820 -0.099 0.000 2.125 492 A HA -0.180 4.142 4.320 0.004 0.000 0.219 492 A C 1.906 179.478 177.584 -0.019 0.000 1.156 492 A CA 1.329 53.352 52.037 -0.024 0.000 0.671 492 A CB -0.271 18.720 19.000 -0.016 0.000 0.794 492 A HN 0.161 nan 8.150 nan 0.000 0.459 493 D N -0.929 119.456 120.400 -0.026 0.000 2.077 493 D HA -0.184 4.459 4.640 0.004 0.000 0.193 493 D C 1.634 177.944 176.300 0.017 0.000 0.989 493 D CA 1.738 55.733 54.000 -0.010 0.000 0.831 493 D CB -0.297 40.495 40.800 -0.013 0.000 0.979 493 D HN 0.406 nan 8.370 nan 0.000 0.449 494 F N 0.755 120.643 119.950 -0.103 0.000 2.126 494 F HA -0.086 4.444 4.527 0.005 0.000 0.299 494 F C 1.838 177.621 175.800 -0.029 0.000 1.096 494 F CA 1.234 59.191 58.000 -0.071 0.000 1.255 494 F CB -0.284 38.655 39.000 -0.101 0.000 0.997 494 F HN 0.011 nan 8.300 nan 0.000 0.479 495 L N -0.052 121.111 121.223 -0.100 0.000 2.362 495 L HA -0.172 4.171 4.340 0.004 0.000 0.219 495 L C 2.176 178.936 176.870 -0.182 0.000 1.134 495 L CA 0.622 55.371 54.840 -0.150 0.000 0.807 495 L CB -0.466 41.652 42.059 0.099 0.000 0.927 495 L HN 0.318 nan 8.230 nan 0.000 0.447 496 L N -1.014 120.119 121.223 -0.150 0.000 2.127 496 L HA -0.102 4.240 4.340 0.004 0.000 0.203 496 L C 2.309 179.095 176.870 -0.140 0.000 1.080 496 L CA 0.818 55.592 54.840 -0.110 0.000 0.768 496 L CB -0.249 41.770 42.059 -0.065 0.000 0.924 496 L HN 0.160 nan 8.230 nan 0.000 0.444 497 E N -0.228 119.861 120.200 -0.184 0.000 2.153 497 E HA -0.273 4.079 4.350 0.004 0.000 0.194 497 E C 2.063 178.535 176.600 -0.214 0.000 0.988 497 E CA 0.900 57.197 56.400 -0.171 0.000 0.811 497 E CB 0.003 29.610 29.700 -0.155 0.000 0.746 497 E HN 0.284 nan 8.360 nan 0.000 0.466 498 Q N 0.753 120.336 119.800 -0.362 0.000 2.187 498 Q HA -0.103 4.239 4.340 0.004 0.000 0.199 498 Q C 1.802 177.701 176.000 -0.168 0.000 0.957 498 Q CA 1.074 56.682 55.803 -0.324 0.000 0.857 498 Q CB 0.184 28.581 28.738 -0.570 0.000 0.929 498 Q HN 0.181 nan 8.270 nan 0.000 0.453 499 E N -1.118 118.995 120.200 -0.145 0.000 2.216 499 E HA -0.072 4.280 4.350 0.004 0.000 0.192 499 E C 1.339 177.902 176.600 -0.060 0.000 0.988 499 E CA 0.700 57.054 56.400 -0.076 0.000 0.834 499 E CB 0.118 29.784 29.700 -0.056 0.000 0.772 499 E HN 0.231 nan 8.360 nan 0.000 0.479 500 S N -0.046 115.611 115.700 -0.073 0.000 2.470 500 S HA 0.015 4.488 4.470 0.004 0.000 0.225 500 S C 1.715 176.287 174.600 -0.048 0.000 1.006 500 S CA 0.270 58.438 58.200 -0.053 0.000 0.934 500 S CB 0.104 63.272 63.200 -0.053 0.000 0.778 500 S HN 0.119 nan 8.310 nan 0.000 0.517 501 K N 0.843 121.206 120.400 -0.061 0.000 2.288 501 K HA 0.084 4.406 4.320 0.004 0.000 0.201 501 K C 2.192 178.774 176.600 -0.030 0.000 1.048 501 K CA 0.421 56.681 56.287 -0.045 0.000 0.956 501 K CB -0.029 32.439 32.500 -0.054 0.000 0.746 501 K HN 0.184 nan 8.250 nan 0.000 0.461 502 R N 0.333 120.813 120.500 -0.032 0.000 2.236 502 R HA 0.012 4.354 4.340 0.004 0.000 0.208 502 R C 1.871 178.161 176.300 -0.016 0.000 1.036 502 R CA 0.453 56.541 56.100 -0.020 0.000 1.001 502 R CB 0.142 30.431 30.300 -0.018 0.000 0.896 502 R HN 0.164 nan 8.270 nan 0.000 0.464 503 L N -0.088 121.123 121.223 -0.020 0.000 2.249 503 L HA 0.001 4.344 4.340 0.004 0.000 0.207 503 L C 2.273 179.135 176.870 -0.013 0.000 1.090 503 L CA 0.747 55.577 54.840 -0.016 0.000 0.802 503 L CB -0.059 41.989 42.059 -0.018 0.000 0.947 503 L HN -0.088 nan 8.230 nan 0.000 0.453 504 K N 0.035 120.426 120.400 -0.015 0.000 2.365 504 K HA -0.085 4.238 4.320 0.004 0.000 0.199 504 K C 1.623 178.218 176.600 -0.008 0.000 1.045 504 K CA 0.914 57.194 56.287 -0.011 0.000 0.962 504 K CB 0.187 32.679 32.500 -0.013 0.000 0.759 504 K HN 0.426 nan 8.250 nan 0.000 0.469 505 Q N -0.218 119.577 119.800 -0.008 0.000 2.360 505 Q HA 0.050 4.392 4.340 0.004 0.000 0.202 505 Q C 0.051 176.049 176.000 -0.004 0.000 0.915 505 Q CA 0.102 55.902 55.803 -0.005 0.000 0.943 505 Q CB 0.730 29.466 28.738 -0.004 0.000 1.064 505 Q HN 0.250 nan 8.270 nan 0.000 0.511 506 E N 0.000 120.197 120.200 -0.005 0.000 2.725 506 E HA 0.000 4.352 4.350 0.004 0.000 0.291 506 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 506 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 506 E HN 0.000 nan 8.360 nan 0.000 0.440