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 2c7d_1_P DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.112 176.117 -0.009 0.000 1.063 3 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 3 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 4 R N 5.567 126.062 120.500 -0.009 0.000 2.810 4 R HA 0.728 5.068 4.340 0.000 0.000 0.280 4 R C -2.948 173.350 176.300 -0.004 0.000 1.517 4 R CA -1.122 54.976 56.100 -0.003 0.000 1.063 4 R CB 1.498 31.799 30.300 0.002 0.000 1.275 4 R HN 0.451 nan 8.270 nan 0.000 0.464 5 P HA 0.037 nan 4.420 nan 0.000 0.268 5 P C -0.324 176.978 177.300 0.003 0.000 1.205 5 P CA -0.430 62.662 63.100 -0.014 0.000 0.771 5 P CB 0.798 32.485 31.700 -0.022 0.000 0.858 6 L N 4.800 126.014 121.223 -0.016 0.000 2.934 6 L HA 0.143 4.483 4.340 0.000 0.000 0.233 6 L C -0.032 176.811 176.870 -0.046 0.000 1.358 6 L CA 0.179 55.023 54.840 0.007 0.000 1.233 6 L CB -2.603 39.444 42.059 -0.021 0.000 1.594 6 L HN 0.835 nan 8.230 nan 0.000 0.439 7 H N -1.074 117.991 119.070 -0.009 0.000 4.195 7 H HA -0.190 4.366 4.556 0.000 0.000 0.278 7 H C 0.683 176.008 175.328 -0.004 0.000 0.655 7 H CA 0.548 56.593 56.048 -0.006 0.000 0.780 7 H CB -1.199 28.561 29.762 -0.003 0.000 1.212 7 H HN 0.592 nan 8.280 nan 0.000 0.312 8 D N 0.360 120.792 120.400 0.054 0.000 2.628 8 D HA -0.300 4.340 4.640 0.000 0.000 0.161 8 D C 0.115 176.396 176.300 -0.032 0.000 1.667 8 D CA 2.142 56.143 54.000 0.002 0.000 1.663 8 D CB -0.218 40.572 40.800 -0.016 0.000 1.324 8 D HN 0.754 nan 8.370 nan 0.000 0.418 9 R N 0.415 120.873 120.500 -0.070 0.000 2.698 9 R HA 0.310 4.650 4.340 0.000 0.000 0.266 9 R C 0.275 176.550 176.300 -0.041 0.000 1.026 9 R CA 0.240 56.300 56.100 -0.066 0.000 1.102 9 R CB 0.434 30.685 30.300 -0.082 0.000 0.978 9 R HN 0.106 nan 8.270 nan 0.000 0.436 10 V N 3.514 123.396 119.914 -0.053 0.000 2.888 10 V HA 0.458 4.578 4.120 0.000 0.000 0.309 10 V C 0.070 176.120 176.094 -0.074 0.000 1.114 10 V CA -0.793 61.478 62.300 -0.049 0.000 0.940 10 V CB 2.484 34.281 31.823 -0.042 0.000 1.021 10 V HN 0.553 nan 8.190 nan 0.000 0.426 11 I N 4.528 125.061 120.570 -0.061 0.000 2.404 11 I HA 0.753 4.923 4.170 0.000 0.000 0.293 11 I C -0.362 175.715 176.117 -0.067 0.000 0.992 11 I CA -0.849 60.408 61.300 -0.071 0.000 1.149 11 I CB 1.859 39.829 38.000 -0.050 0.000 1.315 11 I HN 0.552 nan 8.210 nan 0.000 0.446 12 V N 3.189 123.048 119.914 -0.092 0.000 3.130 12 V HA 0.659 4.779 4.120 0.000 0.000 0.310 12 V C -0.993 175.072 176.094 -0.048 0.000 1.158 12 V CA -1.020 61.242 62.300 -0.064 0.000 1.029 12 V CB 2.160 33.936 31.823 -0.078 0.000 1.057 12 V HN 0.822 nan 8.190 nan 0.000 0.436 13 K N 1.681 122.078 120.400 -0.005 0.000 2.185 13 K HA 0.619 4.939 4.320 0.000 0.000 0.269 13 K C -0.204 176.437 176.600 0.069 0.000 0.987 13 K CA -0.738 55.559 56.287 0.016 0.000 0.865 13 K CB 2.138 34.649 32.500 0.017 0.000 1.090 13 K HN 0.804 nan 8.250 nan 0.000 0.450 14 R N 2.554 123.115 120.500 0.101 0.000 2.590 14 R HA 0.061 4.401 4.340 0.000 0.000 0.274 14 R C -0.368 175.994 176.300 0.104 0.000 1.061 14 R CA 0.015 56.224 56.100 0.182 0.000 1.081 14 R CB 0.644 31.076 30.300 0.221 0.000 0.984 14 R HN 0.659 nan 8.270 nan 0.000 0.448 15 K N 1.963 122.417 120.400 0.090 0.000 2.118 15 K HA 0.059 4.379 4.320 0.000 0.000 0.240 15 K C -0.292 176.329 176.600 0.035 0.000 1.035 15 K CA -0.646 55.670 56.287 0.048 0.000 0.899 15 K CB 0.391 32.911 32.500 0.033 0.000 1.085 15 K HN 0.527 nan 8.250 nan 0.000 0.498 16 E N 1.300 121.513 120.200 0.021 0.000 2.652 16 E HA -0.061 4.289 4.350 0.000 0.000 0.255 16 E C -0.248 176.358 176.600 0.009 0.000 0.952 16 E CA 0.237 56.645 56.400 0.015 0.000 0.947 16 E CB -0.202 29.503 29.700 0.009 0.000 0.912 16 E HN 0.175 nan 8.360 nan 0.000 0.489 17 V N 4.003 123.924 119.914 0.012 0.000 2.617 17 V HA -0.133 3.987 4.120 0.000 0.000 0.304 17 V C 1.017 177.110 176.094 -0.002 0.000 1.040 17 V CA 0.615 62.918 62.300 0.006 0.000 1.149 17 V CB -0.500 31.330 31.823 0.013 0.000 0.914 17 V HN 0.816 nan 8.190 nan 0.000 0.487 18 E N 1.669 121.863 120.200 -0.010 0.000 2.297 18 E HA -0.181 4.169 4.350 0.000 0.000 0.228 18 E C 0.256 176.850 176.600 -0.010 0.000 1.213 18 E CA 0.524 56.917 56.400 -0.012 0.000 0.712 18 E CB -1.400 28.296 29.700 -0.007 0.000 1.202 18 E HN 0.899 nan 8.360 nan 0.000 0.376 19 T N 1.136 115.683 114.554 -0.012 0.000 2.656 19 T HA -0.067 4.283 4.350 0.000 0.000 0.263 19 T C 0.940 175.636 174.700 -0.007 0.000 1.017 19 T CA 0.358 62.453 62.100 -0.008 0.000 1.216 19 T CB 0.332 69.194 68.868 -0.010 0.000 0.989 19 T HN 0.131 nan 8.240 nan 0.000 0.507 20 K N 2.164 122.562 120.400 -0.004 0.000 2.630 20 K HA 0.106 4.426 4.320 0.000 0.000 0.204 20 K C 0.588 177.186 176.600 -0.004 0.000 1.024 20 K CA -0.172 56.113 56.287 -0.004 0.000 1.157 20 K CB 0.073 32.572 32.500 -0.002 0.000 0.899 20 K HN 0.704 nan 8.250 nan 0.000 0.501 21 S N -1.556 114.141 115.700 -0.005 0.000 2.540 21 S HA 0.884 5.354 4.470 0.000 0.000 0.275 21 S C -0.745 173.851 174.600 -0.006 0.000 1.123 21 S CA -0.677 57.521 58.200 -0.004 0.000 0.907 21 S CB 2.340 65.539 63.200 -0.003 0.000 1.081 21 S HN 0.056 nan 8.310 nan 0.000 0.476 22 A N 0.850 123.667 122.820 -0.005 0.000 2.467 22 A HA 0.925 5.245 4.320 0.000 0.000 0.301 22 A C 0.713 178.294 177.584 -0.005 0.000 1.126 22 A CA -0.102 51.931 52.037 -0.006 0.000 0.632 22 A CB -0.167 18.828 19.000 -0.008 0.000 1.331 22 A HN 2.575 nan 8.150 nan 0.000 0.482 23 G N -1.726 107.071 108.800 -0.005 0.000 2.458 23 G HA2 0.178 4.138 3.960 0.000 0.000 0.237 23 G HA3 0.178 4.138 3.960 0.000 0.000 0.237 23 G C 1.524 176.421 174.900 -0.004 0.000 1.113 23 G CA 1.969 47.066 45.100 -0.005 0.000 0.655 23 G HN 2.814 nan 8.290 nan 0.000 0.513 24 G N -0.993 107.805 108.800 -0.003 0.000 3.514 24 G HA2 0.002 3.962 3.960 0.000 0.000 0.197 24 G HA3 0.002 3.962 3.960 0.000 0.000 0.197 24 G C 1.033 175.932 174.900 -0.002 0.000 1.098 24 G CA 0.537 45.635 45.100 -0.003 0.000 0.884 24 G HN 1.085 nan 8.290 nan 0.000 0.433 25 I N 0.713 121.282 120.570 -0.002 0.000 4.228 25 I HA 0.245 4.415 4.170 0.000 0.000 0.298 25 I C 0.995 177.110 176.117 -0.002 0.000 1.206 25 I CA -0.046 61.252 61.300 -0.002 0.000 1.322 25 I CB 0.902 38.901 38.000 -0.002 0.000 1.411 25 I HN -0.017 nan 8.210 nan 0.000 0.454 26 V N 4.009 123.922 119.914 -0.003 0.000 2.644 26 V HA -0.085 4.035 4.120 0.000 0.000 0.305 26 V C 0.104 176.197 176.094 -0.003 0.000 1.053 26 V CA 0.531 62.829 62.300 -0.003 0.000 1.186 26 V CB 0.766 32.587 31.823 -0.003 0.000 0.895 26 V HN 0.162 nan 8.190 nan 0.000 0.490 27 L N 4.956 126.178 121.223 -0.003 0.000 2.309 27 L HA 0.569 4.909 4.340 0.000 0.000 0.282 27 L C 0.211 177.079 176.870 -0.003 0.000 1.036 27 L CA 0.005 54.843 54.840 -0.002 0.000 0.806 27 L CB 1.916 43.974 42.059 -0.002 0.000 1.220 27 L HN 0.760 nan 8.230 nan 0.000 0.429 28 T N 2.840 117.392 114.554 -0.003 0.000 2.918 28 T HA 0.626 4.976 4.350 0.000 0.000 0.286 28 T C 0.297 174.995 174.700 -0.002 0.000 1.026 28 T CA -0.079 62.019 62.100 -0.003 0.000 1.031 28 T CB 1.379 70.244 68.868 -0.005 0.000 1.046 28 T HN 0.767 nan 8.240 nan 0.000 0.479 29 G N 1.760 110.559 108.800 -0.002 0.000 2.553 29 G HA2 0.452 4.412 3.960 0.000 0.000 0.278 29 G HA3 0.452 4.412 3.960 0.000 0.000 0.278 29 G C -0.217 174.682 174.900 -0.002 0.000 1.349 29 G CA -0.501 44.598 45.100 -0.001 0.000 1.037 29 G HN 0.748 nan 8.290 nan 0.000 0.508 30 S N -1.628 114.071 115.700 -0.001 0.000 2.610 30 S HA 0.508 4.978 4.470 0.000 0.000 0.273 30 S C 0.940 175.539 174.600 -0.000 0.000 1.274 30 S CA 0.133 58.332 58.200 -0.000 0.000 1.023 30 S CB 1.609 64.810 63.200 0.001 0.000 0.962 30 S HN 0.940 nan 8.310 nan 0.000 0.523 31 A N 1.242 124.061 122.820 -0.001 0.000 2.141 31 A HA 0.726 5.046 4.320 0.000 0.000 0.201 31 A C 0.852 178.436 177.584 0.001 0.000 1.344 31 A CA 0.575 52.611 52.037 -0.001 0.000 0.971 31 A CB 0.015 19.014 19.000 -0.002 0.000 1.035 31 A HN 1.746 nan 8.150 nan 0.000 0.480 32 A N -1.964 120.858 122.820 0.002 0.000 5.016 32 A HA 0.361 4.681 4.320 0.000 0.000 0.118 32 A C 0.832 178.419 177.584 0.005 0.000 1.265 32 A CA 0.752 52.792 52.037 0.005 0.000 1.241 32 A CB -1.957 17.046 19.000 0.005 0.000 0.685 32 A HN 1.935 nan 8.150 nan 0.000 0.606 33 A N -0.282 122.539 122.820 0.002 0.000 3.337 33 A HA 0.900 5.220 4.320 0.000 0.000 0.173 33 A C 0.751 178.337 177.584 0.004 0.000 1.986 33 A CA 1.211 53.249 52.037 0.001 0.000 0.954 33 A CB 0.255 19.250 19.000 -0.008 0.000 1.899 33 A HN 0.902 nan 8.150 nan 0.000 0.732 34 K N -3.494 116.904 120.400 -0.004 0.000 1.699 34 K HA 0.655 4.975 4.320 0.000 0.000 0.281 34 K C -1.386 175.200 176.600 -0.023 0.000 0.790 34 K CA -0.082 56.206 56.287 0.002 0.000 0.451 34 K CB 1.221 33.735 32.500 0.025 0.000 2.718 34 K HN 0.575 nan 8.250 nan 0.000 0.951 35 S N -0.808 114.865 115.700 -0.046 0.000 2.543 35 S HA 0.220 4.690 4.470 0.000 0.000 0.273 35 S C -0.322 174.117 174.600 -0.269 0.000 1.152 35 S CA -0.228 57.910 58.200 -0.104 0.000 0.910 35 S CB 1.521 64.689 63.200 -0.053 0.000 1.105 35 S HN 0.635 nan 8.310 nan 0.000 0.465 36 T N -0.102 114.224 114.554 -0.381 0.000 3.088 36 T HA 0.166 4.516 4.350 0.000 0.000 0.259 36 T C 0.495 174.750 174.700 -0.742 0.000 1.122 36 T CA 0.295 61.947 62.100 -0.746 0.000 1.095 36 T CB -0.053 68.552 68.868 -0.439 0.000 0.930 36 T HN 0.272 nan 8.240 nan 0.000 0.508 37 R N 1.519 121.831 120.500 -0.313 0.000 2.202 37 R HA 0.660 5.000 4.340 0.000 0.000 0.334 37 R C 0.334 176.689 176.300 0.091 0.000 1.036 37 R CA 0.018 56.065 56.100 -0.089 0.000 0.878 37 R CB 1.280 31.554 30.300 -0.043 0.000 1.067 37 R HN 0.386 nan 8.270 nan 0.000 0.457 38 G N 1.230 110.188 108.800 0.262 0.000 2.495 38 G HA2 0.309 4.269 3.960 0.000 0.000 0.318 38 G HA3 0.309 4.269 3.960 0.000 0.000 0.318 38 G C -1.202 173.788 174.900 0.150 0.000 1.257 38 G CA -0.546 44.730 45.100 0.294 0.000 0.962 38 G HN 0.528 nan 8.290 nan 0.000 0.483 39 E N 1.594 121.849 120.200 0.092 0.000 2.229 39 E HA 0.345 4.695 4.350 0.000 0.000 0.283 39 E C -0.089 176.533 176.600 0.038 0.000 1.030 39 E CA -0.516 55.918 56.400 0.055 0.000 0.836 39 E CB 1.185 30.909 29.700 0.039 0.000 1.068 39 E HN 0.180 nan 8.360 nan 0.000 0.401 40 V N 6.764 126.696 119.914 0.030 0.000 2.572 40 V HA -0.027 4.093 4.120 0.000 0.000 0.291 40 V C 1.205 177.302 176.094 0.005 0.000 1.039 40 V CA 0.370 62.678 62.300 0.013 0.000 1.055 40 V CB 0.889 32.722 31.823 0.015 0.000 0.969 40 V HN 0.805 nan 8.190 nan 0.000 0.482 41 L N 3.637 124.857 121.223 -0.006 0.000 2.425 41 L HA 0.557 4.897 4.340 0.000 0.000 0.215 41 L C 0.798 177.663 176.870 -0.008 0.000 1.065 41 L CA 0.724 55.559 54.840 -0.007 0.000 0.842 41 L CB 0.234 42.285 42.059 -0.013 0.000 1.033 41 L HN 0.759 nan 8.230 nan 0.000 0.474 42 A N -0.367 122.446 122.820 -0.012 0.000 2.594 42 A HA 0.650 4.970 4.320 0.000 0.000 0.296 42 A C -1.434 176.145 177.584 -0.009 0.000 1.061 42 A CA -0.370 51.662 52.037 -0.009 0.000 0.689 42 A CB 1.564 20.558 19.000 -0.011 0.000 1.280 42 A HN -0.207 nan 8.150 nan 0.000 0.406 43 V N 1.444 121.357 119.914 -0.002 0.000 2.555 43 V HA 0.696 4.816 4.120 0.000 0.000 0.302 43 V C 1.183 177.282 176.094 0.009 0.000 1.038 43 V CA 0.049 62.351 62.300 0.002 0.000 0.887 43 V CB 1.724 33.552 31.823 0.008 0.000 0.991 43 V HN 1.429 nan 8.190 nan 0.000 0.434 44 G N 1.964 110.772 108.800 0.014 0.000 2.716 44 G HA2 0.045 4.005 3.960 0.000 0.000 0.251 44 G HA3 0.045 4.005 3.960 0.000 0.000 0.251 44 G C 0.266 175.195 174.900 0.048 0.000 1.224 44 G CA -0.439 44.680 45.100 0.032 0.000 0.891 44 G HN 0.723 nan 8.290 nan 0.000 0.561 45 N N 1.033 119.777 118.700 0.072 0.000 3.167 45 N HA 0.290 5.030 4.740 0.000 0.000 0.318 45 N C 1.269 176.812 175.510 0.054 0.000 1.268 45 N CA 0.966 54.050 53.050 0.057 0.000 1.197 45 N CB -0.278 38.242 38.487 0.054 0.000 1.464 45 N HN 1.038 nan 8.380 nan 0.000 0.555 46 G N 0.666 109.496 108.800 0.050 0.000 2.552 46 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 46 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 46 G C -0.262 174.690 174.900 0.087 0.000 1.234 46 G CA -0.235 44.891 45.100 0.043 0.000 0.944 46 G HN 0.581 nan 8.290 nan 0.000 0.568 47 R N -0.100 120.440 120.500 0.066 0.000 2.521 47 R HA 0.520 4.860 4.340 0.000 0.000 0.295 47 R C 0.047 176.372 176.300 0.042 0.000 1.183 47 R CA -0.734 55.438 56.100 0.120 0.000 0.957 47 R CB 0.177 30.525 30.300 0.079 0.000 1.171 47 R HN 0.513 nan 8.270 nan 0.000 0.494 48 I N 6.230 126.772 120.570 -0.047 0.000 3.525 48 I HA 0.136 4.306 4.170 0.000 0.000 0.311 48 I C -0.247 175.846 176.117 -0.040 0.000 1.329 48 I CA 0.048 61.212 61.300 -0.227 0.000 1.382 48 I CB -0.293 37.314 38.000 -0.655 0.000 1.328 48 I HN 0.350 nan 8.210 nan 0.000 0.493 49 L N 1.050 122.292 121.223 0.031 0.000 2.322 49 L HA 0.413 4.753 4.340 0.000 0.000 0.269 49 L C 1.130 178.011 176.870 0.018 0.000 1.012 49 L CA -0.512 54.355 54.840 0.045 0.000 0.815 49 L CB 1.261 43.359 42.059 0.064 0.000 1.295 49 L HN 0.124 nan 8.230 nan 0.000 0.438 50 E N 1.270 121.480 120.200 0.017 0.000 3.799 50 E HA -0.350 4.000 4.350 0.000 0.000 0.320 50 E C 0.699 177.300 176.600 0.002 0.000 0.760 50 E CA 1.406 57.812 56.400 0.010 0.000 1.153 50 E CB -1.199 28.507 29.700 0.011 0.000 1.589 50 E HN 0.922 nan 8.360 nan 0.000 0.448 51 N N -2.553 116.144 118.700 -0.004 0.000 2.805 51 N HA -0.214 4.526 4.740 0.000 0.000 0.216 51 N C 0.545 176.048 175.510 -0.012 0.000 0.930 51 N CA 2.116 55.160 53.050 -0.010 0.000 1.376 51 N CB -1.534 36.950 38.487 -0.005 0.000 0.939 51 N HN 0.569 nan 8.380 nan 0.000 0.583 52 G N 0.919 109.715 108.800 -0.008 0.000 2.778 52 G HA2 0.385 4.345 3.960 0.000 0.000 0.287 52 G HA3 0.385 4.345 3.960 0.000 0.000 0.287 52 G C -0.283 174.610 174.900 -0.011 0.000 0.747 52 G CA 0.867 45.963 45.100 -0.008 0.000 1.961 52 G HN 0.732 nan 8.290 nan 0.000 0.539 53 E N -1.112 119.079 120.200 -0.016 0.000 8.281 53 E HA -0.236 4.114 4.350 0.000 0.000 0.174 53 E C -0.586 175.997 176.600 -0.028 0.000 1.453 53 E CA 0.403 56.791 56.400 -0.020 0.000 2.520 53 E CB -0.777 28.915 29.700 -0.014 0.000 1.431 53 E HN 0.309 nan 8.360 nan 0.000 0.461 54 V N 1.804 121.699 119.914 -0.032 0.000 2.394 54 V HA 0.282 4.402 4.120 0.000 0.000 0.282 54 V C 0.451 176.535 176.094 -0.017 0.000 1.031 54 V CA -0.388 61.890 62.300 -0.037 0.000 0.881 54 V CB 1.232 33.024 31.823 -0.052 0.000 0.982 54 V HN 0.439 nan 8.190 nan 0.000 0.451 55 K N 5.926 126.322 120.400 -0.007 0.000 2.095 55 K HA 0.644 4.964 4.320 0.000 0.000 0.252 55 K C -2.828 173.778 176.600 0.010 0.000 0.977 55 K CA -1.900 54.389 56.287 0.004 0.000 0.900 55 K CB 1.618 34.123 32.500 0.008 0.000 1.060 55 K HN 0.316 nan 8.250 nan 0.000 0.449 56 P HA 0.238 nan 4.420 nan 0.000 0.274 56 P C -0.479 176.834 177.300 0.022 0.000 1.256 56 P CA -0.505 62.603 63.100 0.015 0.000 0.795 56 P CB 0.660 32.367 31.700 0.011 0.000 1.038 57 L N 0.689 121.926 121.223 0.023 0.000 2.322 57 L HA 0.296 4.636 4.340 0.000 0.000 0.279 57 L C 1.064 177.945 176.870 0.019 0.000 1.036 57 L CA -0.155 54.699 54.840 0.023 0.000 0.807 57 L CB 1.126 43.201 42.059 0.025 0.000 1.226 57 L HN 0.315 nan 8.230 nan 0.000 0.433 58 D N 0.458 120.870 120.400 0.019 0.000 2.379 58 D HA 0.035 4.675 4.640 0.000 0.000 0.208 58 D C 0.504 176.815 176.300 0.018 0.000 1.065 58 D CA -0.031 53.980 54.000 0.017 0.000 0.848 58 D CB 0.612 41.421 40.800 0.016 0.000 0.949 58 D HN 0.259 nan 8.370 nan 0.000 0.509 59 V N -0.056 119.870 119.914 0.020 0.000 3.139 59 V HA 0.253 4.373 4.120 0.000 0.000 0.307 59 V C -0.018 176.086 176.094 0.017 0.000 1.095 59 V CA -0.332 61.981 62.300 0.021 0.000 1.160 59 V CB 0.790 32.627 31.823 0.024 0.000 1.003 59 V HN 0.178 nan 8.190 nan 0.000 0.489 60 K N 1.389 121.799 120.400 0.018 0.000 2.532 60 K HA 0.666 4.986 4.320 0.000 0.000 0.265 60 K C -1.471 175.137 176.600 0.014 0.000 0.948 60 K CA -0.919 55.376 56.287 0.014 0.000 0.842 60 K CB 1.943 34.451 32.500 0.013 0.000 1.392 60 K HN 0.478 nan 8.250 nan 0.000 0.436 61 V N 1.356 121.277 119.914 0.011 0.000 2.637 61 V HA 0.300 4.420 4.120 0.000 0.000 0.296 61 V C 1.434 177.534 176.094 0.011 0.000 1.046 61 V CA 1.505 63.811 62.300 0.009 0.000 1.066 61 V CB 0.325 32.152 31.823 0.006 0.000 0.968 61 V HN 1.159 nan 8.190 nan 0.000 0.483 62 G N 3.124 111.931 108.800 0.012 0.000 2.217 62 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 62 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 62 G C 0.048 174.958 174.900 0.017 0.000 0.990 62 G CA 0.157 45.264 45.100 0.013 0.000 0.627 62 G HN 0.645 nan 8.290 nan 0.000 0.522 63 D N -0.082 120.330 120.400 0.019 0.000 2.388 63 D HA 0.555 5.195 4.640 0.000 0.000 0.254 63 D C 0.500 176.820 176.300 0.033 0.000 1.111 63 D CA -0.261 53.752 54.000 0.023 0.000 0.993 63 D CB 1.174 41.986 40.800 0.021 0.000 1.118 63 D HN 0.206 nan 8.370 nan 0.000 0.502 64 I N 1.827 122.418 120.570 0.034 0.000 2.307 64 I HA 0.095 4.265 4.170 0.000 0.000 0.287 64 I C 0.333 176.482 176.117 0.053 0.000 1.054 64 I CA -0.719 60.609 61.300 0.046 0.000 1.218 64 I CB 1.027 39.047 38.000 0.034 0.000 1.398 64 I HN 0.030 nan 8.210 nan 0.000 0.475 65 V N 4.891 124.855 119.914 0.083 0.000 2.785 65 V HA 0.512 4.632 4.120 0.000 0.000 0.300 65 V C 0.078 176.242 176.094 0.118 0.000 1.062 65 V CA -0.628 61.731 62.300 0.098 0.000 1.029 65 V CB 1.690 33.583 31.823 0.117 0.000 1.024 65 V HN 0.454 nan 8.190 nan 0.000 0.477 66 I N 4.707 125.322 120.570 0.075 0.000 2.307 66 I HA 0.449 4.619 4.170 0.000 0.000 0.289 66 I C -0.330 175.831 176.117 0.074 0.000 1.021 66 I CA -0.163 61.139 61.300 0.003 0.000 1.224 66 I CB 0.618 38.600 38.000 -0.031 0.000 1.376 66 I HN 0.797 nan 8.210 nan 0.000 0.470 67 F N 4.380 124.334 119.950 0.007 0.000 2.507 67 F HA 0.473 5.000 4.527 0.000 0.000 0.327 67 F C -0.051 175.755 175.800 0.011 0.000 1.068 67 F CA -1.055 56.950 58.000 0.009 0.000 0.965 67 F CB 0.800 39.804 39.000 0.008 0.000 1.192 67 F HN 0.306 nan 8.300 nan 0.000 0.476 68 N N 2.743 121.545 118.700 0.170 0.000 2.482 68 N HA -0.041 4.699 4.740 0.000 0.000 0.242 68 N C -0.925 174.698 175.510 0.189 0.000 1.100 68 N CA -0.198 52.898 53.050 0.076 0.000 0.946 68 N CB 0.083 38.610 38.487 0.066 0.000 1.227 68 N HN 0.716 nan 8.380 nan 0.000 0.508 69 D N 2.920 123.383 120.400 0.105 0.000 2.426 69 D HA 0.141 4.781 4.640 0.000 0.000 0.261 69 D C 0.264 176.658 176.300 0.157 0.000 1.245 69 D CA 0.919 55.056 54.000 0.228 0.000 0.917 69 D CB 0.495 41.352 40.800 0.096 0.000 1.123 69 D HN 0.774 nan 8.370 nan 0.000 0.508 70 G N 2.938 111.843 108.800 0.175 0.000 2.336 70 G HA2 -0.133 3.827 3.960 0.000 0.000 0.286 70 G HA3 -0.133 3.827 3.960 0.000 0.000 0.286 70 G C 0.170 175.167 174.900 0.163 0.000 1.269 70 G CA -0.324 44.865 45.100 0.148 0.000 0.873 70 G HN 0.368 nan 8.290 nan 0.000 0.494 71 Y N 0.870 121.191 120.300 0.034 0.000 2.173 71 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 71 Y C 2.570 178.477 175.900 0.011 0.000 1.192 71 Y CA 3.563 61.675 58.100 0.019 0.000 1.176 71 Y CB -0.156 38.312 38.460 0.015 0.000 0.969 71 Y HN 0.572 nan 8.280 nan 0.000 0.519 72 G N -0.839 108.068 108.800 0.179 0.000 2.511 72 G HA2 -0.032 3.928 3.960 0.000 0.000 0.217 72 G HA3 -0.032 3.928 3.960 0.000 0.000 0.217 72 G C 0.190 175.077 174.900 -0.022 0.000 1.133 72 G CA 0.501 45.644 45.100 0.071 0.000 0.792 72 G HN 0.148 nan 8.290 nan 0.000 0.539 73 V N 2.204 122.111 119.914 -0.012 0.000 2.455 73 V HA 0.246 4.366 4.120 0.000 0.000 0.273 73 V C -0.459 175.583 176.094 -0.087 0.000 1.045 73 V CA -0.399 61.858 62.300 -0.071 0.000 0.976 73 V CB 1.232 33.040 31.823 -0.025 0.000 0.993 73 V HN 0.085 nan 8.190 nan 0.000 0.475 74 K N 3.316 123.649 120.400 -0.112 0.000 2.316 74 K HA 0.395 4.715 4.320 0.000 0.000 0.267 74 K C -0.121 176.426 176.600 -0.089 0.000 1.025 74 K CA -0.169 56.059 56.287 -0.099 0.000 0.896 74 K CB 1.637 34.078 32.500 -0.100 0.000 1.124 74 K HN 0.536 nan 8.250 nan 0.000 0.451 75 S N 2.723 118.384 115.700 -0.065 0.000 2.528 75 S HA 0.200 4.670 4.470 0.000 0.000 0.277 75 S C -0.401 174.172 174.600 -0.045 0.000 1.297 75 S CA -0.159 58.011 58.200 -0.050 0.000 1.052 75 S CB 0.337 63.521 63.200 -0.025 0.000 0.917 75 S HN 0.328 nan 8.310 nan 0.000 0.492 76 E N 2.385 122.559 120.200 -0.043 0.000 2.367 76 E HA 0.391 4.741 4.350 0.000 0.000 0.273 76 E C -1.299 175.284 176.600 -0.027 0.000 0.903 76 E CA -0.844 55.534 56.400 -0.037 0.000 0.764 76 E CB 1.886 31.559 29.700 -0.045 0.000 1.252 76 E HN 0.325 nan 8.360 nan 0.000 0.446 77 K N 1.897 122.284 120.400 -0.022 0.000 2.449 77 K HA 0.420 4.740 4.320 0.000 0.000 0.257 77 K C -1.166 175.425 176.600 -0.015 0.000 0.989 77 K CA -0.469 55.808 56.287 -0.016 0.000 0.916 77 K CB 0.260 32.752 32.500 -0.013 0.000 1.136 77 K HN 0.242 nan 8.250 nan 0.000 0.439 78 I N 3.969 124.531 120.570 -0.014 0.000 2.362 78 I HA 0.242 4.412 4.170 0.000 0.000 0.289 78 I C 0.090 176.202 176.117 -0.009 0.000 0.994 78 I CA 0.228 61.521 61.300 -0.012 0.000 1.158 78 I CB 1.603 39.595 38.000 -0.014 0.000 1.315 78 I HN 0.735 nan 8.210 nan 0.000 0.451 79 D N 3.921 124.316 120.400 -0.008 0.000 2.531 79 D HA -0.330 4.310 4.640 0.000 0.000 0.176 79 D C 1.045 177.342 176.300 -0.005 0.000 1.217 79 D CA 2.125 56.121 54.000 -0.006 0.000 1.125 79 D CB -0.618 40.180 40.800 -0.004 0.000 1.148 79 D HN 0.831 nan 8.370 nan 0.000 0.430 80 N N -1.260 117.437 118.700 -0.005 0.000 2.462 80 N HA -0.133 4.607 4.740 0.000 0.000 0.307 80 N C -0.956 174.552 175.510 -0.003 0.000 1.652 80 N CA 0.874 53.921 53.050 -0.004 0.000 3.278 80 N CB -0.132 38.353 38.487 -0.003 0.000 1.523 80 N HN 0.103 nan 8.380 nan 0.000 1.133 81 E N 1.389 121.587 120.200 -0.003 0.000 2.349 81 E HA 0.210 4.560 4.350 0.000 0.000 0.262 81 E C -0.509 176.089 176.600 -0.003 0.000 1.088 81 E CA -0.223 56.176 56.400 -0.002 0.000 0.899 81 E CB 0.498 30.198 29.700 -0.000 0.000 1.044 81 E HN 0.107 nan 8.360 nan 0.000 0.420 82 E N 1.265 121.465 120.200 -0.000 0.000 2.299 82 E HA 0.145 4.495 4.350 0.000 0.000 0.272 82 E C -0.331 176.266 176.600 -0.005 0.000 1.043 82 E CA -0.040 56.359 56.400 -0.001 0.000 0.895 82 E CB 0.643 30.348 29.700 0.009 0.000 1.011 82 E HN 0.347 nan 8.360 nan 0.000 0.432 83 V N 0.464 120.367 119.914 -0.017 0.000 3.158 83 V HA 0.743 4.863 4.120 0.000 0.000 0.311 83 V C -0.845 175.217 176.094 -0.054 0.000 1.181 83 V CA -1.057 61.225 62.300 -0.031 0.000 1.054 83 V CB 1.855 33.659 31.823 -0.032 0.000 1.085 83 V HN 0.386 nan 8.190 nan 0.000 0.446 84 L N 0.947 122.117 121.223 -0.090 0.000 2.434 84 L HA 0.679 5.019 4.340 0.000 0.000 0.260 84 L C -0.791 175.986 176.870 -0.155 0.000 0.983 84 L CA -0.227 54.529 54.840 -0.139 0.000 0.820 84 L CB 2.078 44.001 42.059 -0.227 0.000 1.361 84 L HN 0.622 nan 8.230 nan 0.000 0.410 85 I N 3.642 124.123 120.570 -0.148 0.000 2.433 85 I HA 0.661 4.831 4.170 0.000 0.000 0.292 85 I C -0.087 175.934 176.117 -0.160 0.000 1.001 85 I CA -0.488 60.730 61.300 -0.137 0.000 1.119 85 I CB 1.659 39.601 38.000 -0.096 0.000 1.289 85 I HN 0.656 nan 8.210 nan 0.000 0.438 86 M N 3.080 122.583 119.600 -0.162 0.000 3.321 86 M HA 0.667 5.147 4.480 0.000 0.000 0.314 86 M C -1.118 175.128 176.300 -0.090 0.000 1.413 86 M CA -0.560 54.658 55.300 -0.136 0.000 0.768 86 M CB 1.476 33.956 32.600 -0.199 0.000 1.997 86 M HN 0.399 nan 8.290 nan 0.000 0.433 87 S N -0.605 115.061 115.700 -0.056 0.000 2.638 87 S HA 0.395 4.865 4.470 0.000 0.000 0.302 87 S C 0.482 175.076 174.600 -0.009 0.000 1.096 87 S CA -0.484 57.697 58.200 -0.033 0.000 0.953 87 S CB 2.410 65.596 63.200 -0.023 0.000 1.107 87 S HN 0.768 nan 8.310 nan 0.000 0.503 88 E N 1.107 121.308 120.200 0.002 0.000 2.153 88 E HA -0.141 4.209 4.350 0.000 0.000 0.194 88 E C 1.285 177.902 176.600 0.028 0.000 0.988 88 E CA 1.300 57.712 56.400 0.020 0.000 0.811 88 E CB -0.190 29.523 29.700 0.021 0.000 0.746 88 E HN 0.601 nan 8.360 nan 0.000 0.466 89 S N 0.889 116.603 115.700 0.023 0.000 2.440 89 S HA -0.171 4.299 4.470 0.000 0.000 0.238 89 S C 0.882 175.507 174.600 0.042 0.000 1.010 89 S CA 1.553 59.770 58.200 0.029 0.000 0.972 89 S CB -0.203 63.011 63.200 0.023 0.000 0.774 89 S HN 0.391 nan 8.310 nan 0.000 0.501 90 D N 0.168 120.599 120.400 0.050 0.000 2.349 90 D HA 0.229 4.869 4.640 0.000 0.000 0.215 90 D C 0.102 176.473 176.300 0.117 0.000 1.016 90 D CA 0.299 54.349 54.000 0.084 0.000 0.870 90 D CB 0.199 41.047 40.800 0.081 0.000 0.917 90 D HN 0.344 nan 8.370 nan 0.000 0.524 91 I N 1.113 121.739 120.570 0.094 0.000 2.385 91 I HA 0.154 4.324 4.170 0.000 0.000 0.294 91 I C 0.822 176.981 176.117 0.070 0.000 0.988 91 I CA -0.434 60.930 61.300 0.106 0.000 1.265 91 I CB 2.027 40.083 38.000 0.093 0.000 1.388 91 I HN -0.104 nan 8.210 nan 0.000 0.480 92 L N 5.341 126.600 121.223 0.061 0.000 2.316 92 L HA 0.476 4.816 4.340 0.000 0.000 0.207 92 L C 0.676 177.562 176.870 0.028 0.000 1.070 92 L CA 0.223 55.084 54.840 0.035 0.000 0.820 92 L CB 0.010 42.081 42.059 0.020 0.000 0.992 92 L HN 0.742 nan 8.230 nan 0.000 0.466 93 A N -0.754 122.085 122.820 0.032 0.000 2.567 93 A HA 0.592 4.912 4.320 0.000 0.000 0.291 93 A C -0.757 176.846 177.584 0.030 0.000 1.048 93 A CA -0.691 51.360 52.037 0.024 0.000 0.661 93 A CB 0.743 19.751 19.000 0.012 0.000 1.288 93 A HN 0.001 nan 8.150 nan 0.000 0.424 94 I N -0.706 119.879 120.570 0.025 0.000 4.883 94 I HA 0.954 5.124 4.170 0.000 0.000 0.180 94 I C 0.598 176.724 176.117 0.014 0.000 1.223 94 I CA -0.295 61.018 61.300 0.023 0.000 1.616 94 I CB 0.294 38.308 38.000 0.024 0.000 1.401 94 I HN 1.289 nan 8.210 nan 0.000 0.487 95 V N 0.000 119.921 119.914 0.012 0.000 2.409 95 V HA 0.000 4.120 4.120 0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556