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 3hni_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 D N 0.701 121.099 120.400 -0.004 0.000 2.363 2 D HA 0.143 4.785 4.640 0.003 0.000 0.240 2 D C 1.567 177.871 176.300 0.008 0.000 1.236 2 D CA -0.417 53.583 54.000 0.001 0.000 0.927 2 D CB 0.723 41.525 40.800 0.005 0.000 1.150 2 D HN 0.456 nan 8.370 nan 0.000 0.458 3 L N 0.726 121.962 121.223 0.022 0.000 2.012 3 L HA -0.244 4.098 4.340 0.003 0.000 0.210 3 L C 1.969 178.874 176.870 0.059 0.000 1.073 3 L CA 1.770 56.641 54.840 0.052 0.000 0.748 3 L CB -0.146 41.967 42.059 0.090 0.000 0.891 3 L HN 0.350 nan 8.230 nan 0.000 0.431 4 E N 0.055 120.282 120.200 0.044 0.000 2.058 4 E HA -0.235 4.116 4.350 0.003 0.000 0.194 4 E C 1.784 178.404 176.600 0.033 0.000 0.997 4 E CA 1.636 58.059 56.400 0.038 0.000 0.801 4 E CB -0.186 29.528 29.700 0.022 0.000 0.746 4 E HN 0.494 nan 8.360 nan 0.000 0.450 5 D N 0.272 120.685 120.400 0.022 0.000 2.097 5 D HA -0.114 4.527 4.640 0.003 0.000 0.195 5 D C 1.553 177.864 176.300 0.019 0.000 0.989 5 D CA 0.806 54.816 54.000 0.016 0.000 0.827 5 D CB -0.423 40.382 40.800 0.008 0.000 0.966 5 D HN 0.115 nan 8.370 nan 0.000 0.456 6 N N 0.447 119.157 118.700 0.016 0.000 2.149 6 N HA -0.111 4.631 4.740 0.003 0.000 0.188 6 N C 1.815 177.351 175.510 0.044 0.000 1.019 6 N CA 0.770 53.828 53.050 0.013 0.000 0.857 6 N CB -0.216 38.261 38.487 -0.017 0.000 0.997 6 N HN 0.198 nan 8.380 nan 0.000 0.426 7 M N 0.985 120.627 119.600 0.070 0.000 2.132 7 M HA -0.035 4.446 4.480 0.003 0.000 0.263 7 M C 1.727 178.073 176.300 0.076 0.000 1.065 7 M CA 1.101 56.463 55.300 0.103 0.000 1.122 7 M CB -0.781 31.895 32.600 0.126 0.000 1.365 7 M HN 0.097 nan 8.290 nan 0.000 0.411 8 E N -0.149 120.081 120.200 0.050 0.000 2.072 8 E HA -0.110 4.242 4.350 0.003 0.000 0.191 8 E C 2.034 178.655 176.600 0.035 0.000 0.985 8 E CA 1.497 57.920 56.400 0.038 0.000 0.801 8 E CB -0.518 29.197 29.700 0.026 0.000 0.750 8 E HN 0.446 nan 8.360 nan 0.000 0.452 9 T N 2.140 116.712 114.554 0.030 0.000 2.665 9 T HA -0.171 4.181 4.350 0.003 0.000 0.268 9 T C 1.873 176.592 174.700 0.032 0.000 1.035 9 T CA 0.954 63.069 62.100 0.025 0.000 1.151 9 T CB -0.243 68.634 68.868 0.016 0.000 0.862 9 T HN -0.014 nan 8.240 nan 0.000 0.438 10 L N 1.710 122.960 121.223 0.045 0.000 2.012 10 L HA -0.059 4.283 4.340 0.003 0.000 0.210 10 L C 2.318 179.221 176.870 0.055 0.000 1.073 10 L CA 1.617 56.490 54.840 0.055 0.000 0.748 10 L CB -1.400 40.708 42.059 0.080 0.000 0.891 10 L HN 0.264 nan 8.230 nan 0.000 0.431 11 N N -0.333 118.404 118.700 0.061 0.000 2.043 11 N HA -0.202 4.540 4.740 0.003 0.000 0.193 11 N C 1.488 177.022 175.510 0.040 0.000 1.037 11 N CA 1.758 54.841 53.050 0.056 0.000 0.851 11 N CB -0.100 38.420 38.487 0.055 0.000 1.027 11 N HN 0.270 nan 8.380 nan 0.000 0.422 12 D N -0.371 120.048 120.400 0.033 0.000 2.104 12 D HA -0.114 4.528 4.640 0.003 0.000 0.194 12 D C 1.437 177.751 176.300 0.023 0.000 0.994 12 D CA 1.180 55.195 54.000 0.025 0.000 0.830 12 D CB -0.662 40.150 40.800 0.020 0.000 0.959 12 D HN 0.468 nan 8.370 nan 0.000 0.452 13 N N -0.247 118.468 118.700 0.024 0.000 2.331 13 N HA -0.049 4.692 4.740 0.003 0.000 0.180 13 N C 1.528 177.052 175.510 0.023 0.000 1.019 13 N CA 0.026 53.089 53.050 0.021 0.000 0.881 13 N CB 0.005 38.503 38.487 0.020 0.000 0.972 13 N HN -0.007 nan 8.380 nan 0.000 0.435 14 L N 1.574 122.814 121.223 0.028 0.000 2.046 14 L HA -0.109 4.233 4.340 0.003 0.000 0.208 14 L C 1.816 178.700 176.870 0.024 0.000 1.077 14 L CA 1.754 56.610 54.840 0.028 0.000 0.747 14 L CB -0.329 41.751 42.059 0.035 0.000 0.896 14 L HN 0.061 nan 8.230 nan 0.000 0.432 15 K N -1.314 119.100 120.400 0.024 0.000 2.057 15 K HA -0.093 4.229 4.320 0.003 0.000 0.206 15 K C 1.990 178.600 176.600 0.017 0.000 1.050 15 K CA 1.340 57.639 56.287 0.020 0.000 0.935 15 K CB -0.290 32.222 32.500 0.020 0.000 0.715 15 K HN 0.213 nan 8.250 nan 0.000 0.439 16 V N 1.928 121.852 119.914 0.016 0.000 2.332 16 V HA -0.263 3.859 4.120 0.003 0.000 0.248 16 V C 2.185 178.287 176.094 0.014 0.000 1.055 16 V CA 1.645 63.953 62.300 0.014 0.000 1.038 16 V CB -0.357 31.474 31.823 0.013 0.000 0.651 16 V HN 0.266 nan 8.190 nan 0.000 0.450 17 I N -0.377 120.202 120.570 0.015 0.000 2.252 17 I HA -0.218 3.954 4.170 0.003 0.000 0.245 17 I C 2.488 178.613 176.117 0.014 0.000 1.102 17 I CA 1.476 62.785 61.300 0.015 0.000 1.385 17 I CB -0.399 37.611 38.000 0.016 0.000 1.064 17 I HN 0.381 nan 8.210 nan 0.000 0.414 18 E N 1.099 121.308 120.200 0.015 0.000 2.058 18 E HA -0.250 4.102 4.350 0.003 0.000 0.194 18 E C 1.910 178.518 176.600 0.012 0.000 0.997 18 E CA 1.288 57.696 56.400 0.014 0.000 0.801 18 E CB -0.098 29.611 29.700 0.015 0.000 0.746 18 E HN 0.494 nan 8.360 nan 0.000 0.450 19 K N 0.507 120.914 120.400 0.012 0.000 2.426 19 K HA 0.179 4.500 4.320 0.003 0.000 0.193 19 K C 0.551 177.157 176.600 0.010 0.000 1.028 19 K CA 0.038 56.332 56.287 0.010 0.000 1.047 19 K CB 0.449 32.955 32.500 0.010 0.000 0.821 19 K HN -0.003 nan 8.250 nan 0.000 0.513 20 A N 1.707 124.533 122.820 0.010 0.000 2.483 20 A HA -0.037 4.285 4.320 0.003 0.000 0.238 20 A C 0.278 177.867 177.584 0.009 0.000 1.070 20 A CA 0.129 52.172 52.037 0.010 0.000 0.770 20 A CB 0.224 19.230 19.000 0.011 0.000 1.008 20 A HN 0.158 nan 8.150 nan 0.000 0.497 21 D N -0.285 120.120 120.400 0.008 0.000 2.423 21 D HA 0.072 4.714 4.640 0.003 0.000 0.212 21 D C -0.213 176.091 176.300 0.008 0.000 1.060 21 D CA 0.776 54.781 54.000 0.008 0.000 0.872 21 D CB 0.243 41.048 40.800 0.007 0.000 1.012 21 D HN 0.803 nan 8.370 nan 0.000 0.503 22 N N -1.282 117.424 118.700 0.009 0.000 2.853 22 N HA 0.409 5.151 4.740 0.003 0.000 0.258 22 N C 0.283 175.799 175.510 0.010 0.000 1.444 22 N CA -0.608 52.448 53.050 0.009 0.000 0.837 22 N CB 1.094 39.586 38.487 0.008 0.000 1.489 22 N HN -0.239 nan 8.380 nan 0.000 0.529 23 A N -0.102 122.725 122.820 0.012 0.000 1.930 23 A HA 0.150 4.472 4.320 0.003 0.000 0.217 23 A C 2.078 179.670 177.584 0.013 0.000 1.175 23 A CA 1.829 53.874 52.037 0.014 0.000 0.627 23 A CB -1.473 17.537 19.000 0.016 0.000 0.815 23 A HN 0.853 nan 8.150 nan 0.000 0.443 24 A N -0.484 122.342 122.820 0.011 0.000 1.908 24 A HA -0.242 4.079 4.320 0.003 0.000 0.218 24 A C 2.117 179.706 177.584 0.009 0.000 1.181 24 A CA 1.769 53.812 52.037 0.010 0.000 0.627 24 A CB -0.568 18.437 19.000 0.009 0.000 0.818 24 A HN 0.656 nan 8.150 nan 0.000 0.445 25 Q N -0.563 119.242 119.800 0.009 0.000 2.084 25 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 25 Q C 2.169 178.175 176.000 0.010 0.000 0.978 25 Q CA 1.738 57.546 55.803 0.009 0.000 0.844 25 Q CB -0.348 28.395 28.738 0.009 0.000 0.898 25 Q HN 0.525 nan 8.270 nan 0.000 0.426 26 V N 1.297 121.218 119.914 0.011 0.000 2.307 26 V HA -0.263 3.859 4.120 0.003 0.000 0.245 26 V C 2.067 178.168 176.094 0.011 0.000 1.045 26 V CA 1.747 64.055 62.300 0.012 0.000 1.024 26 V CB -0.564 31.267 31.823 0.014 0.000 0.651 26 V HN 0.289 nan 8.190 nan 0.000 0.449 27 K N 0.224 120.631 120.400 0.011 0.000 2.020 27 K HA -0.305 4.016 4.320 0.003 0.000 0.212 27 K C 2.008 178.611 176.600 0.005 0.000 1.050 27 K CA 2.303 58.595 56.287 0.008 0.000 0.929 27 K CB -0.458 32.047 32.500 0.010 0.000 0.714 27 K HN 0.572 nan 8.250 nan 0.000 0.443 28 D N 0.198 120.601 120.400 0.005 0.000 2.117 28 D HA -0.140 4.502 4.640 0.003 0.000 0.197 28 D C 1.752 178.055 176.300 0.004 0.000 0.987 28 D CA 1.402 55.404 54.000 0.004 0.000 0.829 28 D CB 0.053 40.855 40.800 0.004 0.000 0.961 28 D HN 0.228 nan 8.370 nan 0.000 0.460 29 A N -0.147 122.677 122.820 0.007 0.000 1.930 29 A HA -0.029 4.293 4.320 0.003 0.000 0.217 29 A C 2.340 179.930 177.584 0.010 0.000 1.175 29 A CA 0.933 52.975 52.037 0.010 0.000 0.627 29 A CB -0.735 18.273 19.000 0.012 0.000 0.815 29 A HN 0.359 nan 8.150 nan 0.000 0.443 30 L N -0.727 120.502 121.223 0.009 0.000 2.093 30 L HA -0.133 4.208 4.340 0.003 0.000 0.208 30 L C 2.758 179.630 176.870 0.004 0.000 1.085 30 L CA 1.613 56.459 54.840 0.010 0.000 0.755 30 L CB -0.887 41.178 42.059 0.009 0.000 0.904 30 L HN 0.319 nan 8.230 nan 0.000 0.435 31 T N -0.201 114.351 114.554 -0.002 0.000 2.665 31 T HA -0.239 4.113 4.350 0.003 0.000 0.268 31 T C 1.897 176.593 174.700 -0.007 0.000 1.035 31 T CA 1.538 63.633 62.100 -0.009 0.000 1.151 31 T CB -0.154 68.708 68.868 -0.010 0.000 0.862 31 T HN 0.295 nan 8.240 nan 0.000 0.438 32 K N 0.605 121.004 120.400 -0.002 0.000 2.057 32 K HA 0.045 4.367 4.320 0.003 0.000 0.207 32 K C 2.445 179.046 176.600 0.002 0.000 1.049 32 K CA 1.238 57.525 56.287 -0.001 0.000 0.931 32 K CB -0.255 32.247 32.500 0.003 0.000 0.714 32 K HN 0.328 nan 8.250 nan 0.000 0.440 33 M N 0.408 120.013 119.600 0.009 0.000 2.108 33 M HA -0.182 4.300 4.480 0.003 0.000 0.261 33 M C 2.464 178.773 176.300 0.014 0.000 1.066 33 M CA 1.638 56.949 55.300 0.018 0.000 1.107 33 M CB -0.443 32.172 32.600 0.026 0.000 1.356 33 M HN 0.245 nan 8.290 nan 0.000 0.406 34 A N 0.440 123.265 122.820 0.008 0.000 1.883 34 A HA -0.109 4.213 4.320 0.003 0.000 0.217 34 A C 2.357 179.933 177.584 -0.014 0.000 1.186 34 A CA 2.116 54.154 52.037 0.002 0.000 0.624 34 A CB -0.949 18.045 19.000 -0.010 0.000 0.822 34 A HN 0.518 nan 8.150 nan 0.000 0.444 35 A N -0.403 122.406 122.820 -0.019 0.000 1.930 35 A HA 0.245 4.567 4.320 0.003 0.000 0.217 35 A C 2.494 180.057 177.584 -0.035 0.000 1.175 35 A CA 1.864 53.883 52.037 -0.029 0.000 0.627 35 A CB -0.958 18.027 19.000 -0.025 0.000 0.815 35 A HN 1.033 nan 8.150 nan 0.000 0.443 36 A N 0.053 122.858 122.820 -0.025 0.000 1.877 36 A HA 0.128 4.450 4.320 0.003 0.000 0.216 36 A C 2.509 180.050 177.584 -0.070 0.000 1.186 36 A CA 2.199 54.217 52.037 -0.032 0.000 0.620 36 A CB -1.033 17.963 19.000 -0.006 0.000 0.822 36 A HN 1.029 nan 8.150 nan 0.000 0.443 37 A N -0.307 122.481 122.820 -0.052 0.000 1.898 37 A HA 0.209 4.530 4.320 0.003 0.000 0.216 37 A C 2.500 179.991 177.584 -0.154 0.000 1.181 37 A CA 1.989 53.971 52.037 -0.091 0.000 0.620 37 A CB -0.988 18.034 19.000 0.036 0.000 0.819 37 A HN 1.058 nan 8.150 nan 0.000 0.442 38 A N -0.234 122.542 122.820 -0.073 0.000 1.933 38 A HA -0.183 4.139 4.320 0.003 0.000 0.218 38 A C 1.852 179.390 177.584 -0.077 0.000 1.175 38 A CA 2.121 54.117 52.037 -0.067 0.000 0.628 38 A CB -0.596 18.361 19.000 -0.070 0.000 0.814 38 A HN 0.493 nan 8.150 nan 0.000 0.444 39 D N -0.385 119.961 120.400 -0.091 0.000 2.224 39 D HA 0.064 4.706 4.640 0.003 0.000 0.205 39 D C 1.951 178.178 176.300 -0.122 0.000 0.965 39 D CA 1.167 55.120 54.000 -0.079 0.000 0.852 39 D CB -0.158 40.606 40.800 -0.060 0.000 0.947 39 D HN 0.327 nan 8.370 nan 0.000 0.494 40 A N -0.625 122.042 122.820 -0.254 0.000 2.070 40 A HA -0.115 4.207 4.320 0.003 0.000 0.220 40 A C 2.013 179.265 177.584 -0.552 0.000 1.159 40 A CA 0.896 52.666 52.037 -0.446 0.000 0.656 40 A CB -1.322 17.228 19.000 -0.751 0.000 0.800 40 A HN 0.484 nan 8.150 nan 0.000 0.453 41 W N 1.596 122.523 121.300 -0.623 0.000 2.305 41 W HA -0.318 4.343 4.660 0.002 0.000 0.308 41 W C 2.623 179.021 176.519 -0.201 0.000 1.226 41 W CA 2.856 59.934 57.345 -0.445 0.000 1.253 41 W CB -0.079 29.189 29.460 -0.319 0.000 1.146 41 W HN 0.468 nan 8.180 nan 0.000 0.507 42 S N -0.910 114.846 115.700 0.093 0.000 2.593 42 S HA 0.389 4.861 4.470 0.003 0.000 0.217 42 S C 0.740 175.343 174.600 0.005 0.000 0.966 42 S CA 0.047 58.296 58.200 0.082 0.000 0.914 42 S CB -0.586 62.668 63.200 0.089 0.000 0.776 42 S HN 0.199 nan 8.310 nan 0.000 0.523 43 A N 1.458 124.276 122.820 -0.003 0.000 2.340 43 A HA 0.580 4.902 4.320 0.003 0.000 0.268 43 A C 0.203 177.793 177.584 0.011 0.000 1.100 43 A CA -0.321 51.729 52.037 0.022 0.000 0.803 43 A CB 0.245 19.278 19.000 0.055 0.000 1.043 43 A HN 0.315 nan 8.150 nan 0.000 0.488 44 T N 4.786 119.301 114.554 -0.065 0.000 2.756 44 T HA 0.525 4.877 4.350 0.003 0.000 0.290 44 T C -2.438 172.133 174.700 -0.216 0.000 0.985 44 T CA -0.744 61.247 62.100 -0.181 0.000 0.955 44 T CB 0.964 69.745 68.868 -0.144 0.000 0.930 44 T HN 0.597 nan 8.240 nan 0.000 0.451 45 P HA 0.246 nan 4.420 nan 0.000 0.275 45 P C -2.249 174.927 177.300 -0.206 0.000 1.228 45 P CA -1.618 61.289 63.100 -0.321 0.000 0.786 45 P CB 0.685 32.011 31.700 -0.624 0.000 0.927 46 P HA -0.166 nan 4.420 nan 0.000 0.216 46 P C 1.421 178.679 177.300 -0.070 0.000 1.150 46 P CA 1.691 64.749 63.100 -0.071 0.000 0.843 46 P CB 0.051 31.729 31.700 -0.037 0.000 0.787 47 K N -0.862 119.500 120.400 -0.063 0.000 2.280 47 K HA 0.016 4.338 4.320 0.003 0.000 0.202 47 K C 1.366 177.935 176.600 -0.051 0.000 1.047 47 K CA 0.927 57.194 56.287 -0.033 0.000 0.942 47 K CB -0.623 31.889 32.500 0.021 0.000 0.739 47 K HN 0.167 nan 8.250 nan 0.000 0.457 48 L N -0.412 120.735 121.223 -0.127 0.000 2.910 48 L HA 0.191 4.533 4.340 0.003 0.000 0.252 48 L C 0.978 177.767 176.870 -0.136 0.000 1.195 48 L CA -0.092 54.660 54.840 -0.147 0.000 1.003 48 L CB 0.253 42.142 42.059 -0.284 0.000 1.328 48 L HN 0.106 nan 8.230 nan 0.000 0.540 49 E N 0.622 120.758 120.200 -0.107 0.000 2.153 49 E HA -0.206 4.146 4.350 0.003 0.000 0.194 49 E C 0.766 177.328 176.600 -0.063 0.000 0.988 49 E CA 1.250 57.599 56.400 -0.085 0.000 0.811 49 E CB 0.199 29.861 29.700 -0.064 0.000 0.746 49 E HN 0.456 nan 8.360 nan 0.000 0.466 50 D N 0.275 120.644 120.400 -0.051 0.000 2.355 50 D HA -0.008 4.634 4.640 0.003 0.000 0.218 50 D C 0.171 176.451 176.300 -0.033 0.000 1.004 50 D CA 0.627 54.606 54.000 -0.035 0.000 0.880 50 D CB 0.219 41.004 40.800 -0.025 0.000 0.911 50 D HN -0.066 nan 8.370 nan 0.000 0.528 51 K N 0.657 121.029 120.400 -0.046 0.000 2.098 51 K HA 0.235 4.556 4.320 0.003 0.000 0.261 51 K C 0.255 176.827 176.600 -0.047 0.000 0.987 51 K CA -0.456 55.806 56.287 -0.041 0.000 0.916 51 K CB 1.628 34.100 32.500 -0.046 0.000 1.039 51 K HN -0.124 nan 8.250 nan 0.000 0.455 52 S N 2.005 117.686 115.700 -0.031 0.000 2.558 52 S HA 0.051 4.522 4.470 0.003 0.000 0.288 52 S C -1.537 173.029 174.600 -0.057 0.000 1.318 52 S CA -0.925 57.257 58.200 -0.030 0.000 1.056 52 S CB 0.338 63.534 63.200 -0.006 0.000 0.853 52 S HN 0.247 nan 8.310 nan 0.000 0.505 53 P HA -0.025 nan 4.420 nan 0.000 0.218 53 P C -0.106 177.116 177.300 -0.131 0.000 1.146 53 P CA 1.155 64.202 63.100 -0.087 0.000 0.813 53 P CB 0.084 31.753 31.700 -0.052 0.000 0.778 54 D N -1.645 118.703 120.400 -0.087 0.000 2.772 54 D HA 0.084 4.725 4.640 0.003 0.000 0.272 54 D C -0.138 176.172 176.300 0.017 0.000 1.314 54 D CA -0.062 53.877 54.000 -0.101 0.000 0.835 54 D CB -0.116 40.720 40.800 0.059 0.000 1.080 54 D HN 0.076 nan 8.370 nan 0.000 0.482 55 S N -0.612 115.072 115.700 -0.028 0.000 2.603 55 S HA 0.267 4.739 4.470 0.003 0.000 0.268 55 S C -1.411 173.290 174.600 0.168 0.000 1.317 55 S CA -1.039 57.198 58.200 0.062 0.000 1.012 55 S CB 1.369 64.577 63.200 0.014 0.000 0.926 55 S HN -0.090 nan 8.310 nan 0.000 0.539 56 P HA -0.204 nan 4.420 nan 0.000 0.217 56 P C 1.034 178.432 177.300 0.164 0.000 1.158 56 P CA 1.604 64.818 63.100 0.189 0.000 0.887 56 P CB -0.045 31.722 31.700 0.111 0.000 0.792 57 E N -1.158 119.108 120.200 0.111 0.000 2.051 57 E HA -0.134 4.217 4.350 0.003 0.000 0.192 57 E C 2.170 178.783 176.600 0.022 0.000 0.991 57 E CA 1.242 57.713 56.400 0.117 0.000 0.799 57 E CB -0.799 28.957 29.700 0.093 0.000 0.748 57 E HN 0.137 nan 8.360 nan 0.000 0.449 58 M N -0.263 119.299 119.600 -0.063 0.000 2.229 58 M HA -0.086 4.396 4.480 0.003 0.000 0.264 58 M C 1.798 177.991 176.300 -0.178 0.000 1.063 58 M CA 1.593 56.787 55.300 -0.175 0.000 1.114 58 M CB -0.885 31.571 32.600 -0.240 0.000 1.387 58 M HN 0.267 nan 8.290 nan 0.000 0.420 59 H N -0.739 118.322 119.070 -0.015 0.000 2.353 59 H HA -0.159 4.399 4.556 0.003 0.000 0.300 59 H C 1.863 177.222 175.328 0.052 0.000 1.090 59 H CA 1.839 57.900 56.048 0.022 0.000 1.327 59 H CB -0.061 29.756 29.762 0.092 0.000 1.383 59 H HN 0.343 nan 8.280 nan 0.000 0.508 60 D N -0.260 120.253 120.400 0.188 0.000 2.144 60 D HA -0.175 4.466 4.640 0.003 0.000 0.199 60 D C 1.911 178.257 176.300 0.076 0.000 0.984 60 D CA 0.648 54.753 54.000 0.175 0.000 0.834 60 D CB -0.203 40.735 40.800 0.231 0.000 0.955 60 D HN 0.229 nan 8.370 nan 0.000 0.465 61 F N 1.414 121.157 119.950 -0.346 0.000 2.069 61 F HA -0.111 4.418 4.527 0.003 0.000 0.298 61 F C 2.221 177.708 175.800 -0.522 0.000 1.113 61 F CA 1.653 59.230 58.000 -0.704 0.000 1.214 61 F CB -0.155 38.291 39.000 -0.922 0.000 0.978 61 F HN -0.129 nan 8.300 nan 0.000 0.474 62 R N -1.001 119.238 120.500 -0.435 0.000 2.148 62 R HA -0.174 4.168 4.340 0.003 0.000 0.227 62 R C 2.389 178.406 176.300 -0.472 0.000 1.103 62 R CA 1.026 56.716 56.100 -0.684 0.000 0.983 62 R CB -0.970 28.626 30.300 -1.173 0.000 0.874 62 R HN 0.493 nan 8.270 nan 0.000 0.451 63 H N 0.705 119.659 119.070 -0.193 0.000 2.353 63 H HA -0.117 4.441 4.556 0.003 0.000 0.298 63 H C 1.909 177.281 175.328 0.074 0.000 1.103 63 H CA 1.955 58.111 56.048 0.180 0.000 1.293 63 H CB -0.072 29.831 29.762 0.235 0.000 1.372 63 H HN 0.297 nan 8.280 nan 0.000 0.501 64 G N -0.485 108.229 108.800 -0.143 0.000 2.450 64 G HA2 -0.236 3.726 3.960 0.003 0.000 0.220 64 G HA3 -0.236 3.726 3.960 0.003 0.000 0.220 64 G C 1.654 176.352 174.900 -0.337 0.000 1.130 64 G CA 0.605 45.535 45.100 -0.283 0.000 0.760 64 G HN 0.413 nan 8.290 nan 0.000 0.557 65 F N -0.950 118.846 119.950 -0.257 0.000 2.206 65 F HA 0.045 4.574 4.527 0.002 0.000 0.298 65 F C 2.601 178.426 175.800 0.041 0.000 1.090 65 F CA 0.165 58.067 58.000 -0.163 0.000 1.323 65 F CB -0.093 38.735 39.000 -0.286 0.000 1.028 65 F HN 0.053 nan 8.300 nan 0.000 0.492 66 W N 0.645 122.052 121.300 0.177 0.000 2.318 66 W HA -0.231 4.430 4.660 0.002 0.000 0.313 66 W C 2.315 178.818 176.519 -0.026 0.000 1.221 66 W CA 1.075 58.469 57.345 0.081 0.000 1.266 66 W CB -1.048 28.398 29.460 -0.023 0.000 1.150 66 W HN -0.017 nan 8.180 nan 0.000 0.496 67 I N -0.269 120.355 120.570 0.091 0.000 2.127 67 I HA -0.286 3.886 4.170 0.003 0.000 0.241 67 I C 2.411 178.570 176.117 0.070 0.000 1.075 67 I CA 1.272 62.591 61.300 0.032 0.000 1.334 67 I CB -1.807 36.184 38.000 -0.015 0.000 1.040 67 I HN -0.033 nan 8.210 nan 0.000 0.405 68 L N 0.927 122.196 121.223 0.076 0.000 2.017 68 L HA -0.167 4.175 4.340 0.003 0.000 0.208 68 L C 2.431 179.372 176.870 0.118 0.000 1.073 68 L CA 1.745 56.638 54.840 0.089 0.000 0.745 68 L CB -0.542 41.585 42.059 0.113 0.000 0.894 68 L HN 0.089 nan 8.230 nan 0.000 0.432 69 I N -0.572 120.097 120.570 0.165 0.000 2.208 69 I HA -0.264 3.908 4.170 0.003 0.000 0.245 69 I C 2.475 178.688 176.117 0.160 0.000 1.097 69 I CA 1.450 62.844 61.300 0.157 0.000 1.363 69 I CB -1.084 37.030 38.000 0.190 0.000 1.051 69 I HN 0.434 nan 8.210 nan 0.000 0.413 70 G N -0.299 108.601 108.800 0.166 0.000 2.440 70 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 70 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 70 G C 1.597 176.557 174.900 0.100 0.000 1.154 70 G CA 0.585 45.778 45.100 0.154 0.000 0.767 70 G HN 0.393 nan 8.290 nan 0.000 0.552 71 Q N -0.426 119.419 119.800 0.075 0.000 2.083 71 Q HA 0.085 4.426 4.340 0.003 0.000 0.198 71 Q C 2.619 178.646 176.000 0.044 0.000 0.969 71 Q CA 0.780 56.609 55.803 0.043 0.000 0.838 71 Q CB -0.140 28.620 28.738 0.036 0.000 0.900 71 Q HN 0.539 nan 8.270 nan 0.000 0.436 72 I N -0.112 120.498 120.570 0.067 0.000 2.179 72 I HA -0.340 3.832 4.170 0.003 0.000 0.242 72 I C 2.471 178.632 176.117 0.074 0.000 1.088 72 I CA 1.434 62.769 61.300 0.059 0.000 1.357 72 I CB -0.499 37.536 38.000 0.059 0.000 1.051 72 I HN 0.392 nan 8.210 nan 0.000 0.409 73 H N 0.642 119.699 119.070 -0.022 0.000 2.289 73 H HA -0.292 4.266 4.556 0.003 0.000 0.296 73 H C 1.881 177.164 175.328 -0.076 0.000 1.091 73 H CA 2.324 58.330 56.048 -0.071 0.000 1.274 73 H CB 0.042 29.787 29.762 -0.027 0.000 1.364 73 H HN 0.323 nan 8.280 nan 0.000 0.490 74 D N -0.227 120.097 120.400 -0.126 0.000 2.117 74 D HA -0.054 4.588 4.640 0.003 0.000 0.198 74 D C 2.352 178.646 176.300 -0.010 0.000 0.982 74 D CA 1.297 55.219 54.000 -0.131 0.000 0.828 74 D CB -0.247 40.486 40.800 -0.111 0.000 0.967 74 D HN 0.503 nan 8.370 nan 0.000 0.464 75 A N 0.088 122.909 122.820 0.001 0.000 1.940 75 A HA -0.131 4.190 4.320 0.003 0.000 0.219 75 A C 2.091 179.687 177.584 0.021 0.000 1.176 75 A CA 1.169 53.215 52.037 0.016 0.000 0.631 75 A CB -0.839 18.171 19.000 0.017 0.000 0.814 75 A HN 0.382 nan 8.150 nan 0.000 0.446 76 L N -0.802 120.422 121.223 0.002 0.000 2.046 76 L HA -0.174 4.168 4.340 0.003 0.000 0.208 76 L C 2.351 179.227 176.870 0.009 0.000 1.077 76 L CA 2.187 57.018 54.840 -0.016 0.000 0.747 76 L CB -0.805 41.222 42.059 -0.053 0.000 0.896 76 L HN 0.500 nan 8.230 nan 0.000 0.432 77 H N -0.311 118.787 119.070 0.047 0.000 2.319 77 H HA -0.161 4.396 4.556 0.002 0.000 0.297 77 H C 2.365 177.700 175.328 0.010 0.000 1.097 77 H CA 2.180 58.245 56.048 0.028 0.000 1.285 77 H CB -0.463 29.301 29.762 0.004 0.000 1.368 77 H HN 0.347 nan 8.280 nan 0.000 0.495 78 L N -0.099 121.200 121.223 0.127 0.000 2.042 78 L HA -0.179 4.163 4.340 0.003 0.000 0.210 78 L C 2.883 179.784 176.870 0.052 0.000 1.076 78 L CA 1.053 55.932 54.840 0.066 0.000 0.749 78 L CB -0.550 41.534 42.059 0.041 0.000 0.893 78 L HN 0.225 nan 8.230 nan 0.000 0.432 79 A N 0.306 123.155 122.820 0.047 0.000 1.902 79 A HA -0.246 4.076 4.320 0.003 0.000 0.217 79 A C 1.988 179.597 177.584 0.041 0.000 1.181 79 A CA 2.151 54.209 52.037 0.035 0.000 0.623 79 A CB -0.885 18.130 19.000 0.026 0.000 0.818 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 N N -0.502 118.233 118.700 0.059 0.000 2.205 80 N HA -0.173 4.569 4.740 0.003 0.000 0.186 80 N C 1.400 176.943 175.510 0.055 0.000 1.015 80 N CA 1.304 54.394 53.050 0.065 0.000 0.862 80 N CB -0.169 38.383 38.487 0.108 0.000 0.986 80 N HN 0.620 nan 8.380 nan 0.000 0.429 81 E N -0.290 119.943 120.200 0.055 0.000 2.511 81 E HA 0.020 4.372 4.350 0.003 0.000 0.196 81 E C 0.933 177.547 176.600 0.024 0.000 1.066 81 E CA 0.161 56.581 56.400 0.035 0.000 0.871 81 E CB 0.139 29.856 29.700 0.028 0.000 0.863 81 E HN 0.449 nan 8.360 nan 0.000 0.520 82 G N 1.832 110.648 108.800 0.026 0.000 2.136 82 G HA2 -0.333 3.628 3.960 0.003 0.000 0.242 82 G HA3 -0.333 3.628 3.960 0.003 0.000 0.242 82 G C 0.131 175.041 174.900 0.017 0.000 0.989 82 G CA 0.093 45.204 45.100 0.019 0.000 0.682 82 G HN 0.184 nan 8.290 nan 0.000 0.522 83 K N 0.973 121.384 120.400 0.019 0.000 2.222 83 K HA 0.467 4.789 4.320 0.003 0.000 0.243 83 K C 1.744 178.354 176.600 0.016 0.000 1.160 83 K CA -0.299 55.997 56.287 0.016 0.000 1.090 83 K CB 0.815 33.324 32.500 0.015 0.000 1.694 83 K HN 0.145 nan 8.250 nan 0.000 0.361 84 V N 1.606 121.528 119.914 0.014 0.000 2.261 84 V HA -0.293 3.829 4.120 0.003 0.000 0.246 84 V C 2.156 178.258 176.094 0.012 0.000 1.047 84 V CA 1.502 63.810 62.300 0.013 0.000 1.015 84 V CB -0.257 31.573 31.823 0.012 0.000 0.642 84 V HN 0.597 nan 8.190 nan 0.000 0.446 85 K N 0.604 121.011 120.400 0.011 0.000 2.044 85 K HA -0.227 4.095 4.320 0.003 0.000 0.210 85 K C 2.053 178.659 176.600 0.010 0.000 1.049 85 K CA 2.081 58.373 56.287 0.009 0.000 0.927 85 K CB -0.470 32.035 32.500 0.008 0.000 0.713 85 K HN 0.740 nan 8.250 nan 0.000 0.443 86 E N 0.634 120.840 120.200 0.010 0.000 2.152 86 E HA -0.063 4.288 4.350 0.003 0.000 0.192 86 E C 2.070 178.677 176.600 0.012 0.000 0.983 86 E CA 0.803 57.209 56.400 0.010 0.000 0.818 86 E CB -0.177 29.528 29.700 0.009 0.000 0.758 86 E HN 0.243 nan 8.360 nan 0.000 0.467 87 A N 1.830 124.659 122.820 0.015 0.000 1.930 87 A HA -0.220 4.102 4.320 0.003 0.000 0.217 87 A C 2.162 179.755 177.584 0.015 0.000 1.175 87 A CA 1.312 53.359 52.037 0.017 0.000 0.627 87 A CB -0.399 18.613 19.000 0.020 0.000 0.815 87 A HN 0.167 nan 8.150 nan 0.000 0.443 88 Q N -0.744 119.064 119.800 0.014 0.000 2.119 88 Q HA -0.070 4.272 4.340 0.003 0.000 0.201 88 Q C 2.397 178.404 176.000 0.012 0.000 0.972 88 Q CA 1.218 57.029 55.803 0.013 0.000 0.847 88 Q CB -0.326 28.419 28.738 0.012 0.000 0.903 88 Q HN 0.697 nan 8.270 nan 0.000 0.433 89 A N 1.039 123.865 122.820 0.011 0.000 1.873 89 A HA -0.076 4.246 4.320 0.003 0.000 0.215 89 A C 2.313 179.903 177.584 0.010 0.000 1.186 89 A CA 1.400 53.443 52.037 0.010 0.000 0.616 89 A CB -0.796 18.209 19.000 0.008 0.000 0.823 89 A HN 0.386 nan 8.150 nan 0.000 0.442 90 A N 0.036 122.863 122.820 0.011 0.000 1.917 90 A HA 0.052 4.373 4.320 0.003 0.000 0.219 90 A C 2.488 180.080 177.584 0.013 0.000 1.182 90 A CA 2.383 54.426 52.037 0.011 0.000 0.633 90 A CB -1.022 17.985 19.000 0.011 0.000 0.819 90 A HN 1.091 nan 8.150 nan 0.000 0.448 91 A N -0.954 121.875 122.820 0.015 0.000 1.898 91 A HA -0.133 4.189 4.320 0.003 0.000 0.216 91 A C 2.014 179.608 177.584 0.016 0.000 1.181 91 A CA 1.609 53.656 52.037 0.017 0.000 0.620 91 A CB -0.414 18.597 19.000 0.018 0.000 0.819 91 A HN 0.466 nan 8.150 nan 0.000 0.442 92 E N -0.021 120.187 120.200 0.014 0.000 2.110 92 E HA -0.205 4.147 4.350 0.003 0.000 0.193 92 E C 2.207 178.814 176.600 0.012 0.000 0.988 92 E CA 1.415 57.823 56.400 0.013 0.000 0.804 92 E CB -0.264 29.444 29.700 0.012 0.000 0.745 92 E HN 0.791 nan 8.360 nan 0.000 0.458 93 Q N 0.454 120.260 119.800 0.010 0.000 2.119 93 Q HA -0.069 4.272 4.340 0.003 0.000 0.201 93 Q C 2.395 178.399 176.000 0.007 0.000 0.972 93 Q CA 0.978 56.786 55.803 0.008 0.000 0.847 93 Q CB -0.263 28.479 28.738 0.008 0.000 0.903 93 Q HN 0.325 nan 8.270 nan 0.000 0.433 94 L N -0.697 120.531 121.223 0.009 0.000 2.456 94 L HA -0.049 4.293 4.340 0.003 0.000 0.224 94 L C 1.565 178.434 176.870 -0.002 0.000 1.148 94 L CA 1.252 56.097 54.840 0.007 0.000 0.825 94 L CB -0.284 41.785 42.059 0.016 0.000 0.937 94 L HN 0.089 nan 8.230 nan 0.000 0.450 95 K N 0.671 121.073 120.400 0.002 0.000 2.113 95 K HA -0.142 4.180 4.320 0.003 0.000 0.208 95 K C 1.936 178.526 176.600 -0.017 0.000 1.047 95 K CA 2.287 58.573 56.287 -0.001 0.000 0.928 95 K CB -0.293 32.214 32.500 0.011 0.000 0.716 95 K HN 0.543 nan 8.250 nan 0.000 0.446 96 T N 0.211 114.758 114.554 -0.012 0.000 2.759 96 T HA -0.145 4.206 4.350 0.003 0.000 0.269 96 T C 1.888 176.566 174.700 -0.037 0.000 1.042 96 T CA 1.886 63.976 62.100 -0.016 0.000 1.140 96 T CB -0.557 68.308 68.868 -0.005 0.000 0.864 96 T HN 0.286 nan 8.240 nan 0.000 0.455 97 T N 1.891 116.420 114.554 -0.042 0.000 2.737 97 T HA -0.133 4.219 4.350 0.003 0.000 0.265 97 T C 2.414 177.025 174.700 -0.148 0.000 1.038 97 T CA 1.335 63.394 62.100 -0.070 0.000 1.144 97 T CB -1.032 67.808 68.868 -0.048 0.000 0.866 97 T HN 0.511 nan 8.240 nan 0.000 0.434 98 C N 2.026 121.232 119.300 -0.158 0.000 2.376 98 C HA -0.165 4.297 4.460 0.003 0.000 0.275 98 C C 2.700 177.413 174.990 -0.462 0.000 1.200 98 C CA 0.986 59.821 59.018 -0.306 0.000 1.756 98 C CB -1.679 25.976 27.740 -0.143 0.000 2.050 98 C HN 0.629 nan 8.230 nan 0.000 0.460 99 N N 1.132 119.721 118.700 -0.186 0.000 2.142 99 N HA -0.021 4.721 4.740 0.003 0.000 0.186 99 N C 1.924 177.396 175.510 -0.064 0.000 1.023 99 N CA 1.230 54.235 53.050 -0.075 0.000 0.852 99 N CB -0.298 38.190 38.487 0.001 0.000 0.998 99 N HN 0.539 nan 8.380 nan 0.000 0.424 100 A N 0.391 123.166 122.820 -0.075 0.000 1.883 100 A HA -0.233 4.089 4.320 0.003 0.000 0.217 100 A C 2.485 180.043 177.584 -0.044 0.000 1.186 100 A CA 1.456 53.465 52.037 -0.048 0.000 0.624 100 A CB -1.314 17.665 19.000 -0.035 0.000 0.822 100 A HN 0.565 nan 8.150 nan 0.000 0.444 101 C N -0.830 118.415 119.300 -0.091 0.000 2.446 101 C HA -0.097 4.365 4.460 0.003 0.000 0.277 101 C C 2.561 177.639 174.990 0.147 0.000 1.275 101 C CA 1.343 60.363 59.018 0.003 0.000 1.727 101 C CB -1.651 25.969 27.740 -0.200 0.000 2.010 101 C HN 0.745 nan 8.230 nan 0.000 0.486 102 H N -0.630 118.480 119.070 0.067 0.000 2.353 102 H HA -0.164 4.394 4.556 0.002 0.000 0.300 102 H C 2.356 177.702 175.328 0.030 0.000 1.090 102 H CA 1.712 57.804 56.048 0.073 0.000 1.327 102 H CB -0.098 29.695 29.762 0.050 0.000 1.383 102 H HN 0.443 nan 8.280 nan 0.000 0.508 103 Q N 0.657 120.526 119.800 0.114 0.000 2.152 103 Q HA -0.123 4.219 4.340 0.003 0.000 0.206 103 Q C 1.991 177.957 176.000 -0.058 0.000 0.985 103 Q CA 1.415 57.231 55.803 0.022 0.000 0.863 103 Q CB 0.168 28.902 28.738 -0.006 0.000 0.904 103 Q HN 0.303 nan 8.270 nan 0.000 0.422 104 K N -1.676 118.637 120.400 -0.144 0.000 2.166 104 K HA 0.013 4.335 4.320 0.003 0.000 0.201 104 K C 0.867 177.176 176.600 -0.485 0.000 1.052 104 K CA 0.870 56.891 56.287 -0.443 0.000 0.969 104 K CB 0.366 32.367 32.500 -0.832 0.000 0.761 104 K HN 0.294 nan 8.250 nan 0.000 0.459 105 Y N -0.650 119.713 120.300 0.104 0.000 2.432 105 Y HA 0.209 4.761 4.550 0.003 0.000 0.252 105 Y C 1.047 176.997 175.900 0.083 0.000 1.097 105 Y CA -0.597 57.563 58.100 0.101 0.000 1.250 105 Y CB 0.899 39.505 38.460 0.244 0.000 1.245 105 Y HN -0.148 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.633 120.500 0.221 0.000 2.786 106 R HA 0.000 4.342 4.340 0.003 0.000 0.208 106 R CA 0.000 56.178 56.100 0.130 0.000 0.921 106 R CB 0.000 30.350 30.300 0.083 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535