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 1yce_1_S DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 D N 2.353 122.796 120.400 0.073 0.000 2.383 2 D HA 0.239 4.879 4.640 0.000 0.000 0.248 2 D C 0.488 176.846 176.300 0.095 0.000 1.170 2 D CA -0.471 53.579 54.000 0.084 0.000 0.977 2 D CB 0.772 41.630 40.800 0.097 0.000 1.120 2 D HN 0.716 nan 8.370 nan 0.000 0.481 3 M N 0.412 120.056 119.600 0.073 0.000 2.288 3 M HA 0.065 4.546 4.480 0.000 0.000 0.266 3 M C 1.493 177.845 176.300 0.086 0.000 1.072 3 M CA 0.837 56.176 55.300 0.064 0.000 1.132 3 M CB -0.602 32.025 32.600 0.045 0.000 1.386 3 M HN 0.487 nan 8.290 nan 0.000 0.432 4 L N -0.476 120.802 121.223 0.092 0.000 2.093 4 L HA -0.085 4.255 4.340 0.000 0.000 0.208 4 L C 2.122 179.078 176.870 0.143 0.000 1.085 4 L CA 1.861 56.752 54.840 0.085 0.000 0.755 4 L CB -1.056 41.032 42.059 0.049 0.000 0.904 4 L HN 0.456 nan 8.230 nan 0.000 0.435 5 F N -0.412 119.539 119.950 0.001 0.000 2.134 5 F HA -0.246 4.281 4.527 0.000 0.000 0.299 5 F C 2.316 178.114 175.800 -0.004 0.000 1.097 5 F CA 0.931 58.929 58.000 -0.002 0.000 1.264 5 F CB 0.007 39.005 39.000 -0.004 0.000 1.001 5 F HN 0.225 nan 8.300 nan 0.000 0.479 6 A N 0.478 123.423 122.820 0.207 0.000 1.858 6 A HA -0.236 4.084 4.320 0.000 0.000 0.216 6 A C 2.125 179.762 177.584 0.090 0.000 1.190 6 A CA 1.904 53.986 52.037 0.074 0.000 0.617 6 A CB -0.697 18.318 19.000 0.026 0.000 0.827 6 A HN 0.379 nan 8.150 nan 0.000 0.443 7 K N -0.987 119.469 120.400 0.095 0.000 2.057 7 K HA -0.107 4.213 4.320 0.000 0.000 0.207 7 K C 2.173 178.823 176.600 0.083 0.000 1.049 7 K CA 1.730 58.065 56.287 0.080 0.000 0.931 7 K CB -0.509 32.031 32.500 0.067 0.000 0.714 7 K HN 0.490 nan 8.250 nan 0.000 0.440 8 T N 1.204 115.818 114.554 0.100 0.000 2.635 8 T HA -0.162 4.188 4.350 0.000 0.000 0.267 8 T C 1.962 176.718 174.700 0.093 0.000 1.040 8 T CA 1.798 63.947 62.100 0.081 0.000 1.156 8 T CB -0.339 68.564 68.868 0.059 0.000 0.863 8 T HN 0.234 nan 8.240 nan 0.000 0.430 9 V N 0.513 120.511 119.914 0.141 0.000 2.548 9 V HA -0.026 4.095 4.120 0.000 0.000 0.249 9 V C 2.288 178.405 176.094 0.039 0.000 1.055 9 V CA 1.213 63.574 62.300 0.101 0.000 1.065 9 V CB -0.659 31.241 31.823 0.128 0.000 0.681 9 V HN 0.336 nan 8.190 nan 0.000 0.462 10 V N 0.341 120.274 119.914 0.032 0.000 2.358 10 V HA -0.163 3.957 4.120 0.000 0.000 0.246 10 V C 2.567 178.700 176.094 0.065 0.000 1.047 10 V CA 2.473 64.779 62.300 0.010 0.000 1.035 10 V CB -0.387 31.454 31.823 0.031 0.000 0.658 10 V HN 0.546 nan 8.190 nan 0.000 0.452 11 L N -0.211 121.055 121.223 0.072 0.000 2.109 11 L HA -0.083 4.258 4.340 0.000 0.000 0.207 11 L C 2.726 179.622 176.870 0.043 0.000 1.086 11 L CA 1.373 56.252 54.840 0.065 0.000 0.760 11 L CB -0.843 41.244 42.059 0.046 0.000 0.910 11 L HN 0.345 nan 8.230 nan 0.000 0.437 12 A N 0.361 123.202 122.820 0.035 0.000 1.908 12 A HA -0.206 4.114 4.320 0.000 0.000 0.218 12 A C 2.535 180.132 177.584 0.022 0.000 1.181 12 A CA 1.894 53.945 52.037 0.023 0.000 0.627 12 A CB -0.698 18.316 19.000 0.024 0.000 0.818 12 A HN 0.401 nan 8.150 nan 0.000 0.445 13 A N -0.703 122.129 122.820 0.020 0.000 1.930 13 A HA -0.032 4.288 4.320 0.000 0.000 0.217 13 A C 2.417 180.026 177.584 0.041 0.000 1.175 13 A CA 1.942 53.986 52.037 0.012 0.000 0.627 13 A CB -0.787 18.197 19.000 -0.028 0.000 0.815 13 A HN 0.455 nan 8.150 nan 0.000 0.443 14 S N 0.049 115.794 115.700 0.076 0.000 2.368 14 S HA -0.073 4.398 4.470 0.000 0.000 0.225 14 S C 2.311 176.942 174.600 0.053 0.000 1.030 14 S CA 1.202 59.468 58.200 0.110 0.000 0.999 14 S CB -0.480 62.808 63.200 0.146 0.000 0.844 14 S HN 0.802 nan 8.310 nan 0.000 0.459 15 A N 1.201 124.037 122.820 0.027 0.000 1.883 15 A HA -0.069 4.251 4.320 0.000 0.000 0.217 15 A C 2.357 179.947 177.584 0.011 0.000 1.186 15 A CA 1.657 53.697 52.037 0.006 0.000 0.624 15 A CB -0.969 18.029 19.000 -0.003 0.000 0.822 15 A HN 0.346 nan 8.150 nan 0.000 0.444 16 V N -0.091 119.833 119.914 0.017 0.000 2.343 16 V HA -0.178 3.942 4.120 0.000 0.000 0.247 16 V C 2.818 178.925 176.094 0.023 0.000 1.051 16 V CA 1.978 64.288 62.300 0.016 0.000 1.036 16 V CB -1.470 30.361 31.823 0.013 0.000 0.654 16 V HN 0.622 nan 8.190 nan 0.000 0.451 17 G N -0.482 108.339 108.800 0.035 0.000 2.418 17 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 17 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 17 G C 1.770 176.695 174.900 0.041 0.000 1.158 17 G CA 1.074 46.202 45.100 0.046 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.923 123.764 122.820 0.035 0.000 1.877 18 A HA 0.160 4.480 4.320 0.000 0.000 0.216 18 A C 2.734 180.331 177.584 0.021 0.000 1.186 18 A CA 2.128 54.181 52.037 0.025 0.000 0.620 18 A CB -1.149 17.856 19.000 0.009 0.000 0.822 18 A HN 0.535 nan 8.150 nan 0.000 0.443 19 G N -1.308 107.501 108.800 0.016 0.000 2.422 19 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 19 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 19 G C 1.557 176.468 174.900 0.017 0.000 1.146 19 G CA 1.650 46.758 45.100 0.014 0.000 0.769 19 G HN 0.432 nan 8.290 nan 0.000 0.547 20 T N 1.607 116.173 114.554 0.020 0.000 2.746 20 T HA 0.026 4.376 4.350 0.000 0.000 0.267 20 T C 2.829 177.544 174.700 0.025 0.000 1.039 20 T CA 1.430 63.542 62.100 0.021 0.000 1.142 20 T CB -0.375 68.506 68.868 0.021 0.000 0.866 20 T HN 0.370 nan 8.240 nan 0.000 0.444 21 A N 1.881 124.720 122.820 0.031 0.000 1.940 21 A HA -0.098 4.222 4.320 0.000 0.000 0.219 21 A C 2.193 179.797 177.584 0.034 0.000 1.176 21 A CA 1.372 53.431 52.037 0.037 0.000 0.631 21 A CB -0.572 18.454 19.000 0.044 0.000 0.814 21 A HN 0.339 nan 8.150 nan 0.000 0.446 22 M N -0.516 119.101 119.600 0.028 0.000 2.549 22 M HA 0.039 4.519 4.480 0.000 0.000 0.260 22 M C 1.790 178.101 176.300 0.018 0.000 1.076 22 M CA 0.696 56.010 55.300 0.023 0.000 1.090 22 M CB -1.118 31.494 32.600 0.021 0.000 1.418 22 M HN 0.442 nan 8.290 nan 0.000 0.486 23 I N 0.343 120.924 120.570 0.018 0.000 2.423 23 I HA -0.254 3.916 4.170 0.000 0.000 0.254 23 I C 2.470 178.595 176.117 0.013 0.000 1.151 23 I CA 0.917 62.226 61.300 0.015 0.000 1.421 23 I CB -0.536 37.472 38.000 0.015 0.000 1.079 23 I HN 0.227 nan 8.210 nan 0.000 0.431 24 A N 1.047 123.878 122.820 0.017 0.000 2.032 24 A HA -0.192 4.128 4.320 0.000 0.000 0.221 24 A C 2.390 179.976 177.584 0.004 0.000 1.165 24 A CA 1.805 53.851 52.037 0.015 0.000 0.645 24 A CB -1.356 17.660 19.000 0.025 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.178 108.624 108.800 0.004 0.000 2.527 25 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 25 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 25 G C 1.349 176.248 174.900 -0.001 0.000 1.117 25 G CA 0.919 46.018 45.100 -0.002 0.000 0.759 25 G HN 0.552 nan 8.290 nan 0.000 0.556 26 I N 1.111 121.682 120.570 0.002 0.000 2.208 26 I HA -0.127 4.043 4.170 0.000 0.000 0.245 26 I C 3.045 179.162 176.117 -0.000 0.000 1.097 26 I CA 1.048 62.350 61.300 0.002 0.000 1.363 26 I CB -0.421 37.581 38.000 0.003 0.000 1.051 26 I HN 0.242 nan 8.210 nan 0.000 0.413 27 G N 1.560 110.358 108.800 -0.004 0.000 2.453 27 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 27 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 27 G C -0.518 174.377 174.900 -0.008 0.000 1.201 27 G CA 0.744 45.840 45.100 -0.007 0.000 0.784 27 G HN 0.290 nan 8.290 nan 0.000 0.545 28 P HA -0.072 nan 4.420 nan 0.000 0.216 28 P C 2.109 179.409 177.300 0.000 0.000 1.150 28 P CA 1.776 64.868 63.100 -0.014 0.000 0.843 28 P CB -0.440 31.243 31.700 -0.028 0.000 0.787 29 G N -0.490 108.311 108.800 0.002 0.000 2.418 29 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 29 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 29 G C 1.601 176.514 174.900 0.020 0.000 1.158 29 G CA 0.825 45.931 45.100 0.010 0.000 0.771 29 G HN 0.159 nan 8.290 nan 0.000 0.545 30 V N 1.414 121.339 119.914 0.019 0.000 2.270 30 V HA -0.034 4.086 4.120 0.000 0.000 0.245 30 V C 3.139 179.264 176.094 0.051 0.000 1.043 30 V CA 2.117 64.434 62.300 0.029 0.000 1.014 30 V CB -1.146 30.684 31.823 0.012 0.000 0.645 30 V HN 0.427 nan 8.190 nan 0.000 0.447 31 G N -1.146 107.676 108.800 0.035 0.000 2.402 31 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 31 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 31 G C 1.505 176.464 174.900 0.098 0.000 1.162 31 G CA 0.693 45.825 45.100 0.053 0.000 0.777 31 G HN 0.556 nan 8.290 nan 0.000 0.539 32 Q N 0.018 119.852 119.800 0.058 0.000 2.167 32 Q HA 0.016 4.357 4.340 0.000 0.000 0.202 32 Q C 2.782 178.813 176.000 0.052 0.000 0.970 32 Q CA 0.887 56.719 55.803 0.048 0.000 0.855 32 Q CB -0.225 28.525 28.738 0.021 0.000 0.911 32 Q HN 0.458 nan 8.270 nan 0.000 0.438 33 G N 0.035 108.871 108.800 0.060 0.000 2.408 33 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 33 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 33 G C 1.150 176.087 174.900 0.062 0.000 1.150 33 G CA 0.524 45.653 45.100 0.048 0.000 0.776 33 G HN 0.357 nan 8.290 nan 0.000 0.542 34 Y N 2.036 122.333 120.300 -0.005 0.000 2.097 34 Y HA -0.084 4.466 4.550 0.000 0.000 0.282 34 Y C 2.949 178.847 175.900 -0.004 0.000 1.152 34 Y CA 1.834 59.931 58.100 -0.004 0.000 1.136 34 Y CB -0.454 38.003 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.583 123.443 122.820 0.066 0.000 1.940 35 A HA -0.199 4.121 4.320 0.000 0.000 0.219 35 A C 2.406 179.935 177.584 -0.092 0.000 1.176 35 A CA 2.155 54.178 52.037 -0.023 0.000 0.631 35 A CB -1.578 17.453 19.000 0.053 0.000 0.814 35 A HN 0.671 nan 8.150 nan 0.000 0.446 36 A N -0.611 122.173 122.820 -0.059 0.000 1.933 36 A HA 0.144 4.464 4.320 0.000 0.000 0.218 36 A C 2.403 179.930 177.584 -0.095 0.000 1.175 36 A CA 1.877 53.878 52.037 -0.059 0.000 0.628 36 A CB -1.322 17.660 19.000 -0.031 0.000 0.814 36 A HN 0.727 nan 8.150 nan 0.000 0.444 37 G N -0.093 108.623 108.800 -0.140 0.000 2.418 37 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 37 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 37 G C 1.577 176.357 174.900 -0.199 0.000 1.158 37 G CA 1.031 46.035 45.100 -0.161 0.000 0.771 37 G HN 0.405 nan 8.290 nan 0.000 0.545 38 K N 1.116 121.333 120.400 -0.307 0.000 2.097 38 K HA 0.064 4.384 4.320 0.000 0.000 0.206 38 K C 2.810 179.330 176.600 -0.133 0.000 1.049 38 K CA 1.153 57.291 56.287 -0.247 0.000 0.933 38 K CB -0.856 31.461 32.500 -0.305 0.000 0.717 38 K HN 0.276 nan 8.250 nan 0.000 0.442 39 A N 1.144 123.898 122.820 -0.109 0.000 1.933 39 A HA -0.110 4.210 4.320 0.000 0.000 0.218 39 A C 2.542 180.093 177.584 -0.055 0.000 1.175 39 A CA 1.496 53.494 52.037 -0.065 0.000 0.628 39 A CB -0.642 18.328 19.000 -0.050 0.000 0.814 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N -0.017 119.860 119.914 -0.062 0.000 2.295 40 V HA -0.275 3.846 4.120 0.000 0.000 0.246 40 V C 2.544 178.611 176.094 -0.045 0.000 1.049 40 V CA 2.328 64.600 62.300 -0.048 0.000 1.024 40 V CB -0.663 31.132 31.823 -0.048 0.000 0.648 40 V HN 0.775 nan 8.190 nan 0.000 0.447 41 E N -0.107 120.059 120.200 -0.057 0.000 2.085 41 E HA -0.212 4.138 4.350 0.000 0.000 0.194 41 E C 2.316 178.893 176.600 -0.039 0.000 0.994 41 E CA 1.701 58.071 56.400 -0.049 0.000 0.801 41 E CB -0.053 29.608 29.700 -0.063 0.000 0.743 41 E HN 0.594 nan 8.360 nan 0.000 0.453 42 S N 0.047 115.722 115.700 -0.042 0.000 2.357 42 S HA -0.129 4.341 4.470 0.000 0.000 0.221 42 S C 2.154 176.740 174.600 -0.024 0.000 1.031 42 S CA 1.162 59.343 58.200 -0.031 0.000 0.982 42 S CB -0.089 63.092 63.200 -0.032 0.000 0.853 42 S HN 0.436 nan 8.310 nan 0.000 0.458 43 V N 0.706 120.605 119.914 -0.024 0.000 2.548 43 V HA 0.040 4.161 4.120 0.000 0.000 0.249 43 V C 2.314 178.398 176.094 -0.017 0.000 1.055 43 V CA 1.272 63.561 62.300 -0.019 0.000 1.065 43 V CB -1.526 30.286 31.823 -0.018 0.000 0.681 43 V HN 0.375 nan 8.190 nan 0.000 0.462 44 A N 1.274 124.082 122.820 -0.019 0.000 1.884 44 A HA -0.269 4.051 4.320 0.000 0.000 0.219 44 A C 2.384 179.960 177.584 -0.014 0.000 1.197 44 A CA 2.621 54.648 52.037 -0.016 0.000 0.637 44 A CB -0.626 18.363 19.000 -0.018 0.000 0.827 44 A HN 0.580 nan 8.150 nan 0.000 0.450 45 R N -1.090 119.402 120.500 -0.014 0.000 2.200 45 R HA 0.064 4.405 4.340 0.000 0.000 0.208 45 R C 0.162 176.456 176.300 -0.010 0.000 1.033 45 R CA 0.896 56.989 56.100 -0.011 0.000 1.000 45 R CB 0.218 30.511 30.300 -0.012 0.000 0.906 45 R HN 0.455 nan 8.270 nan 0.000 0.462 46 Q N -0.674 119.120 119.800 -0.011 0.000 2.928 46 Q HA 0.202 4.542 4.340 0.000 0.000 0.353 46 Q C -2.289 173.705 176.000 -0.009 0.000 0.870 46 Q CA -1.553 54.245 55.803 -0.009 0.000 0.963 46 Q CB 1.456 30.188 28.738 -0.009 0.000 1.419 46 Q HN 0.047 nan 8.270 nan 0.000 0.396 47 P HA -0.222 nan 4.420 nan 0.000 0.218 47 P C 0.610 177.905 177.300 -0.007 0.000 1.146 47 P CA 1.505 64.600 63.100 -0.008 0.000 0.820 47 P CB 0.420 32.116 31.700 -0.007 0.000 0.778 48 E N -0.294 119.902 120.200 -0.006 0.000 2.274 48 E HA -0.022 4.328 4.350 0.000 0.000 0.194 48 E C 1.694 178.291 176.600 -0.005 0.000 0.996 48 E CA 1.141 57.538 56.400 -0.005 0.000 0.840 48 E CB -0.989 28.708 29.700 -0.004 0.000 0.772 48 E HN 0.197 nan 8.360 nan 0.000 0.491 49 A N 1.004 123.820 122.820 -0.006 0.000 2.415 49 A HA 0.120 4.440 4.320 0.000 0.000 0.248 49 A C 1.688 179.268 177.584 -0.007 0.000 1.299 49 A CA -0.095 51.939 52.037 -0.006 0.000 0.899 49 A CB -0.327 18.669 19.000 -0.007 0.000 0.997 49 A HN 0.105 nan 8.150 nan 0.000 0.506 50 K N 0.248 120.643 120.400 -0.008 0.000 2.097 50 K HA -0.131 4.189 4.320 0.000 0.000 0.206 50 K C 1.886 178.482 176.600 -0.008 0.000 1.049 50 K CA 1.632 57.914 56.287 -0.009 0.000 0.933 50 K CB -0.413 32.082 32.500 -0.009 0.000 0.717 50 K HN 0.389 nan 8.250 nan 0.000 0.442 51 G N 0.947 109.743 108.800 -0.006 0.000 2.418 51 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 51 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 51 G C 1.126 176.023 174.900 -0.005 0.000 1.158 51 G CA 0.937 46.034 45.100 -0.005 0.000 0.771 51 G HN 0.322 nan 8.290 nan 0.000 0.545 52 D N 0.464 120.862 120.400 -0.004 0.000 2.144 52 D HA -0.030 4.610 4.640 0.000 0.000 0.200 52 D C 2.588 178.885 176.300 -0.005 0.000 0.978 52 D CA 0.330 54.328 54.000 -0.004 0.000 0.833 52 D CB -0.085 40.714 40.800 -0.003 0.000 0.961 52 D HN 0.345 nan 8.370 nan 0.000 0.470 53 I N 0.609 121.174 120.570 -0.008 0.000 2.127 53 I HA -0.256 3.914 4.170 0.000 0.000 0.241 53 I C 2.413 178.523 176.117 -0.011 0.000 1.075 53 I CA 0.936 62.229 61.300 -0.011 0.000 1.334 53 I CB -0.118 37.873 38.000 -0.015 0.000 1.040 53 I HN -0.048 nan 8.210 nan 0.000 0.405 54 I N 0.219 120.783 120.570 -0.010 0.000 2.315 54 I HA -0.264 3.906 4.170 0.000 0.000 0.248 54 I C 2.768 178.881 176.117 -0.006 0.000 1.117 54 I CA 1.548 62.842 61.300 -0.010 0.000 1.404 54 I CB -0.286 37.708 38.000 -0.009 0.000 1.071 54 I HN 0.324 nan 8.210 nan 0.000 0.419 55 S N -0.232 115.465 115.700 -0.005 0.000 2.383 55 S HA -0.166 4.304 4.470 0.000 0.000 0.227 55 S C 1.991 176.591 174.600 -0.001 0.000 1.026 55 S CA 1.759 59.957 58.200 -0.003 0.000 0.981 55 S CB -0.791 62.408 63.200 -0.002 0.000 0.818 55 S HN 0.352 nan 8.310 nan 0.000 0.472 56 T N 2.300 116.853 114.554 -0.001 0.000 2.777 56 T HA 0.029 4.379 4.350 0.000 0.000 0.266 56 T C 1.737 176.438 174.700 0.002 0.000 1.040 56 T CA 1.478 63.579 62.100 0.001 0.000 1.141 56 T CB -0.415 68.454 68.868 0.002 0.000 0.868 56 T HN 0.467 nan 8.240 nan 0.000 0.444 57 M N 0.957 120.555 119.600 -0.002 0.000 2.080 57 M HA -0.121 4.359 4.480 0.000 0.000 0.260 57 M C 2.174 178.474 176.300 0.000 0.000 1.068 57 M CA 1.675 56.974 55.300 -0.003 0.000 1.109 57 M CB -0.325 32.268 32.600 -0.011 0.000 1.342 57 M HN 0.084 nan 8.290 nan 0.000 0.405 58 V N 0.830 120.743 119.914 -0.002 0.000 2.343 58 V HA -0.290 3.830 4.120 0.000 0.000 0.247 58 V C 2.427 178.521 176.094 -0.000 0.000 1.051 58 V CA 1.679 63.978 62.300 -0.002 0.000 1.036 58 V CB -0.721 31.100 31.823 -0.003 0.000 0.654 58 V HN 0.570 nan 8.190 nan 0.000 0.451 59 L N 0.253 121.476 121.223 0.001 0.000 2.012 59 L HA -0.136 4.204 4.340 0.000 0.000 0.210 59 L C 2.407 179.279 176.870 0.004 0.000 1.073 59 L CA 2.255 57.096 54.840 0.003 0.000 0.748 59 L CB -0.922 41.140 42.059 0.004 0.000 0.891 59 L HN 0.454 nan 8.230 nan 0.000 0.431 60 G N -1.458 107.346 108.800 0.008 0.000 2.408 60 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 60 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 60 G C 1.404 176.310 174.900 0.011 0.000 1.150 60 G CA 0.310 45.418 45.100 0.013 0.000 0.776 60 G HN 0.446 nan 8.290 nan 0.000 0.542 61 Q N 0.087 119.892 119.800 0.009 0.000 2.084 61 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 61 Q C 3.036 179.032 176.000 -0.008 0.000 0.978 61 Q CA 1.117 56.922 55.803 0.004 0.000 0.844 61 Q CB -0.240 28.500 28.738 0.003 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 A N 0.354 123.169 122.820 -0.009 0.000 1.883 62 A HA -0.172 4.148 4.320 0.000 0.000 0.217 62 A C 2.319 179.888 177.584 -0.026 0.000 1.186 62 A CA 1.554 53.581 52.037 -0.016 0.000 0.624 62 A CB -0.825 18.170 19.000 -0.010 0.000 0.822 62 A HN 0.225 nan 8.150 nan 0.000 0.444 63 V N -0.142 119.762 119.914 -0.017 0.000 2.332 63 V HA -0.269 3.851 4.120 0.000 0.000 0.248 63 V C 2.992 179.062 176.094 -0.039 0.000 1.055 63 V CA 1.985 64.272 62.300 -0.020 0.000 1.038 63 V CB -1.243 30.578 31.823 -0.004 0.000 0.651 63 V HN 0.621 nan 8.190 nan 0.000 0.450 64 A N -0.359 122.444 122.820 -0.029 0.000 2.125 64 A HA -0.214 4.106 4.320 0.000 0.000 0.219 64 A C 2.135 179.681 177.584 -0.063 0.000 1.156 64 A CA 1.763 53.778 52.037 -0.036 0.000 0.671 64 A CB -0.427 18.566 19.000 -0.012 0.000 0.794 64 A HN 0.584 nan 8.150 nan 0.000 0.459 65 E N 0.535 120.691 120.200 -0.072 0.000 2.285 65 E HA -0.107 4.243 4.350 0.000 0.000 0.194 65 E C 2.099 178.594 176.600 -0.174 0.000 0.997 65 E CA 1.201 57.546 56.400 -0.092 0.000 0.845 65 E CB -0.274 29.386 29.700 -0.066 0.000 0.782 65 E HN 0.674 nan 8.360 nan 0.000 0.491 66 S N -0.665 114.892 115.700 -0.238 0.000 2.374 66 S HA -0.250 4.220 4.470 0.000 0.000 0.227 66 S C 2.168 176.224 174.600 -0.907 0.000 1.037 66 S CA 1.884 59.794 58.200 -0.482 0.000 1.024 66 S CB -1.310 61.648 63.200 -0.403 0.000 0.861 66 S HN 0.446 nan 8.310 nan 0.000 0.456 67 T N -1.598 112.594 114.554 -0.602 0.000 2.995 67 T HA 0.208 4.558 4.350 0.000 0.000 0.269 67 T C 1.960 176.544 174.700 -0.193 0.000 1.091 67 T CA 0.939 62.783 62.100 -0.428 0.000 1.128 67 T CB -1.001 67.799 68.868 -0.114 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 1.873 110.574 108.800 -0.165 0.000 2.408 68 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 68 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 68 G C 1.452 176.316 174.900 -0.060 0.000 1.150 68 G CA 0.580 45.634 45.100 -0.077 0.000 0.776 68 G HN 0.442 nan 8.290 nan 0.000 0.542 69 I N 0.362 120.862 120.570 -0.116 0.000 2.252 69 I HA -0.081 4.089 4.170 0.000 0.000 0.245 69 I C 2.537 178.699 176.117 0.074 0.000 1.102 69 I CA 0.594 61.869 61.300 -0.042 0.000 1.385 69 I CB -1.294 36.666 38.000 -0.066 0.000 1.064 69 I HN 0.143 nan 8.210 nan 0.000 0.414 70 Y N 1.378 121.684 120.300 0.010 0.000 2.128 70 Y HA -0.162 4.389 4.550 0.000 0.000 0.284 70 Y C 3.006 178.913 175.900 0.012 0.000 1.154 70 Y CA 0.858 58.964 58.100 0.010 0.000 1.149 70 Y CB -1.551 36.914 38.460 0.009 0.000 0.976 70 Y HN 0.110 nan 8.280 nan 0.000 0.505 71 S N 0.158 115.956 115.700 0.163 0.000 2.359 71 S HA -0.183 4.287 4.470 0.000 0.000 0.224 71 S C 2.132 176.777 174.600 0.075 0.000 1.035 71 S CA 1.363 59.621 58.200 0.096 0.000 1.018 71 S CB -0.811 62.426 63.200 0.062 0.000 0.876 71 S HN 0.368 nan 8.310 nan 0.000 0.448 72 L N 1.827 123.089 121.223 0.065 0.000 2.042 72 L HA -0.060 4.280 4.340 0.000 0.000 0.210 72 L C 2.156 179.066 176.870 0.067 0.000 1.076 72 L CA 1.576 56.450 54.840 0.056 0.000 0.749 72 L CB -0.682 41.403 42.059 0.044 0.000 0.893 72 L HN 0.133 nan 8.230 nan 0.000 0.432 73 V N -0.388 119.574 119.914 0.081 0.000 2.358 73 V HA -0.264 3.856 4.120 0.000 0.000 0.246 73 V C 2.511 178.638 176.094 0.055 0.000 1.047 73 V CA 1.552 63.895 62.300 0.072 0.000 1.035 73 V CB -0.492 31.381 31.823 0.083 0.000 0.658 73 V HN 0.368 nan 8.190 nan 0.000 0.452 74 I N 0.610 121.213 120.570 0.056 0.000 2.226 74 I HA -0.228 3.942 4.170 0.000 0.000 0.245 74 I C 2.713 178.849 176.117 0.032 0.000 1.100 74 I CA 2.007 63.328 61.300 0.035 0.000 1.374 74 I CB -1.626 36.399 38.000 0.041 0.000 1.057 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 A N 0.785 123.630 122.820 0.041 0.000 1.908 75 A HA -0.168 4.152 4.320 0.000 0.000 0.218 75 A C 2.388 179.991 177.584 0.031 0.000 1.181 75 A CA 1.377 53.433 52.037 0.031 0.000 0.627 75 A CB -0.840 18.180 19.000 0.034 0.000 0.818 75 A HN 0.419 nan 8.150 nan 0.000 0.445 76 L N -0.851 120.412 121.223 0.067 0.000 2.217 76 L HA -0.097 4.243 4.340 0.000 0.000 0.211 76 L C 2.382 179.322 176.870 0.117 0.000 1.107 76 L CA 0.676 55.595 54.840 0.132 0.000 0.783 76 L CB -0.401 41.755 42.059 0.162 0.000 0.919 76 L HN 0.378 nan 8.230 nan 0.000 0.442 77 I N -0.262 120.340 120.570 0.054 0.000 2.163 77 I HA -0.314 3.856 4.170 0.000 0.000 0.240 77 I C 2.379 178.483 176.117 -0.022 0.000 1.081 77 I CA 1.376 62.684 61.300 0.014 0.000 1.353 77 I CB -0.201 37.783 38.000 -0.026 0.000 1.054 77 I HN 0.165 nan 8.210 nan 0.000 0.407 78 L N 0.124 121.328 121.223 -0.032 0.000 2.079 78 L HA -0.240 4.100 4.340 0.000 0.000 0.210 78 L C 2.405 179.242 176.870 -0.055 0.000 1.081 78 L CA 1.371 56.189 54.840 -0.037 0.000 0.752 78 L CB -0.487 41.576 42.059 0.007 0.000 0.896 78 L HN 0.305 nan 8.230 nan 0.000 0.433 79 L N -2.507 118.655 121.223 -0.103 0.000 2.162 79 L HA -0.122 4.218 4.340 0.000 0.000 0.205 79 L C 1.795 178.465 176.870 -0.334 0.000 1.086 79 L CA 1.215 55.890 54.840 -0.276 0.000 0.778 79 L CB -0.273 41.504 42.059 -0.471 0.000 0.928 79 L HN 0.227 nan 8.230 nan 0.000 0.446 80 Y N -1.186 119.111 120.300 -0.005 0.000 2.423 80 Y HA 0.401 4.951 4.550 0.000 0.000 0.257 80 Y C 1.125 177.016 175.900 -0.015 0.000 1.087 80 Y CA -0.074 58.022 58.100 -0.007 0.000 1.258 80 Y CB 0.822 39.279 38.460 -0.005 0.000 1.237 80 Y HN -0.008 nan 8.280 nan 0.000 0.517 81 A N 0.682 123.564 122.820 0.104 0.000 3.176 81 A HA 0.161 4.481 4.320 0.000 0.000 0.265 81 A C -0.756 176.812 177.584 -0.027 0.000 0.936 81 A CA -0.524 51.535 52.037 0.037 0.000 1.033 81 A CB -0.401 18.616 19.000 0.027 0.000 1.158 81 A HN 0.201 nan 8.150 nan 0.000 0.485 82 N N 2.130 120.811 118.700 -0.032 0.000 2.438 82 N HA 0.081 4.821 4.740 0.000 0.000 0.267 82 N C -1.523 173.902 175.510 -0.140 0.000 1.222 82 N CA -0.665 52.331 53.050 -0.089 0.000 0.930 82 N CB 1.295 39.767 38.487 -0.025 0.000 1.083 82 N HN 0.249 nan 8.380 nan 0.000 0.476 83 P HA 0.031 nan 4.420 nan 0.000 0.245 83 P C 0.752 177.908 177.300 -0.241 0.000 1.206 83 P CA 0.673 63.587 63.100 -0.309 0.000 0.781 83 P CB 0.074 31.519 31.700 -0.424 0.000 0.994 84 F N 0.490 120.444 119.950 0.006 0.000 2.317 84 F HA -0.072 4.455 4.527 0.000 0.000 0.293 84 F C 2.502 178.305 175.800 0.006 0.000 1.085 84 F CA 0.450 58.453 58.000 0.005 0.000 1.390 84 F CB -0.908 38.094 39.000 0.003 0.000 1.077 84 F HN -0.290 nan 8.300 nan 0.000 0.517 85 V N -1.220 118.801 119.914 0.178 0.000 2.469 85 V HA -0.159 3.961 4.120 0.000 0.000 0.251 85 V C 2.122 178.262 176.094 0.076 0.000 1.064 85 V CA 2.111 64.477 62.300 0.110 0.000 1.066 85 V CB -1.775 30.093 31.823 0.075 0.000 0.667 85 V HN 0.338 nan 8.190 nan 0.000 0.461 86 G N -0.048 108.789 108.800 0.061 0.000 2.511 86 G HA2 0.039 4.000 3.960 0.000 0.000 0.217 86 G HA3 0.039 4.000 3.960 0.000 0.000 0.217 86 G C 1.442 176.371 174.900 0.048 0.000 1.133 86 G CA 0.525 45.651 45.100 0.042 0.000 0.792 86 G HN 0.542 nan 8.290 nan 0.000 0.539 87 L N 0.242 121.509 121.223 0.074 0.000 2.552 87 L HA 0.249 4.589 4.340 0.000 0.000 0.227 87 L C 0.710 177.614 176.870 0.056 0.000 1.146 87 L CA -0.105 54.778 54.840 0.072 0.000 0.858 87 L CB -0.180 41.947 42.059 0.113 0.000 0.969 87 L HN 0.097 nan 8.230 nan 0.000 0.451 88 L N 0.551 121.808 121.223 0.056 0.000 2.319 88 L HA 0.394 4.734 4.340 0.000 0.000 0.280 88 L C 1.039 177.925 176.870 0.027 0.000 1.099 88 L CA 0.011 54.874 54.840 0.038 0.000 0.828 88 L CB 0.512 42.597 42.059 0.043 0.000 1.150 88 L HN 0.244 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.810 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.107 45.100 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925