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_D 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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.418 120.817 120.400 -0.002 0.000 2.398 2 D HA 0.267 4.907 4.640 0.001 0.000 0.247 2 D C 1.220 177.528 176.300 0.014 0.000 1.227 2 D CA -0.441 53.561 54.000 0.003 0.000 0.980 2 D CB 0.380 41.182 40.800 0.004 0.000 1.106 2 D HN 0.438 nan 8.370 nan 0.000 0.493 3 L N -0.310 120.931 121.223 0.030 0.000 2.012 3 L HA -0.203 4.137 4.340 0.001 0.000 0.210 3 L C 2.330 179.243 176.870 0.071 0.000 1.073 3 L CA 1.662 56.542 54.840 0.066 0.000 0.748 3 L CB -0.288 41.832 42.059 0.101 0.000 0.891 3 L HN 0.495 nan 8.230 nan 0.000 0.431 4 E N -0.313 119.917 120.200 0.050 0.000 2.058 4 E HA -0.251 4.100 4.350 0.001 0.000 0.194 4 E C 1.734 178.356 176.600 0.036 0.000 0.997 4 E CA 1.505 57.930 56.400 0.041 0.000 0.801 4 E CB -0.072 29.642 29.700 0.024 0.000 0.746 4 E HN 0.538 nan 8.360 nan 0.000 0.450 5 D N 0.511 120.927 120.400 0.027 0.000 2.117 5 D HA -0.118 4.523 4.640 0.001 0.000 0.197 5 D C 1.653 177.969 176.300 0.027 0.000 0.987 5 D CA 0.723 54.736 54.000 0.021 0.000 0.829 5 D CB -0.356 40.451 40.800 0.012 0.000 0.961 5 D HN 0.110 nan 8.370 nan 0.000 0.460 6 N N 0.272 118.989 118.700 0.029 0.000 2.166 6 N HA -0.086 4.655 4.740 0.001 0.000 0.186 6 N C 1.811 177.360 175.510 0.064 0.000 1.019 6 N CA 0.687 53.757 53.050 0.032 0.000 0.856 6 N CB -0.122 38.370 38.487 0.008 0.000 0.993 6 N HN 0.204 nan 8.380 nan 0.000 0.426 7 M N 0.885 120.536 119.600 0.084 0.000 2.200 7 M HA -0.028 4.452 4.480 0.001 0.000 0.265 7 M C 1.974 178.319 176.300 0.076 0.000 1.066 7 M CA 0.929 56.294 55.300 0.108 0.000 1.127 7 M CB -0.881 31.791 32.600 0.119 0.000 1.379 7 M HN 0.190 nan 8.290 nan 0.000 0.420 8 E N -0.094 120.137 120.200 0.051 0.000 2.051 8 E HA -0.158 4.192 4.350 0.001 0.000 0.192 8 E C 1.796 178.418 176.600 0.037 0.000 0.991 8 E CA 1.826 58.248 56.400 0.037 0.000 0.799 8 E CB 0.182 29.897 29.700 0.026 0.000 0.748 8 E HN 0.425 nan 8.360 nan 0.000 0.449 9 T N 1.556 116.132 114.554 0.036 0.000 2.635 9 T HA -0.196 4.154 4.350 0.001 0.000 0.267 9 T C 1.733 176.457 174.700 0.040 0.000 1.040 9 T CA 0.978 63.097 62.100 0.032 0.000 1.156 9 T CB -0.246 68.638 68.868 0.026 0.000 0.863 9 T HN 0.037 nan 8.240 nan 0.000 0.430 10 L N 1.665 122.922 121.223 0.056 0.000 2.012 10 L HA -0.069 4.271 4.340 0.001 0.000 0.210 10 L C 2.308 179.215 176.870 0.062 0.000 1.073 10 L CA 1.656 56.536 54.840 0.067 0.000 0.748 10 L CB -1.390 40.729 42.059 0.099 0.000 0.891 10 L HN 0.253 nan 8.230 nan 0.000 0.431 11 N N -0.554 118.184 118.700 0.063 0.000 2.106 11 N HA -0.175 4.565 4.740 0.001 0.000 0.188 11 N C 1.477 177.010 175.510 0.039 0.000 1.029 11 N CA 1.373 54.456 53.050 0.055 0.000 0.848 11 N CB -0.042 38.476 38.487 0.052 0.000 1.007 11 N HN 0.239 nan 8.380 nan 0.000 0.423 12 D N -0.392 120.028 120.400 0.033 0.000 2.123 12 D HA -0.092 4.549 4.640 0.001 0.000 0.196 12 D C 1.293 177.607 176.300 0.024 0.000 0.992 12 D CA 1.072 55.087 54.000 0.025 0.000 0.833 12 D CB -0.447 40.366 40.800 0.021 0.000 0.954 12 D HN 0.420 nan 8.370 nan 0.000 0.455 13 N N -0.599 118.117 118.700 0.027 0.000 2.416 13 N HA -0.019 4.721 4.740 0.001 0.000 0.177 13 N C 1.422 176.947 175.510 0.025 0.000 1.036 13 N CA -0.084 52.980 53.050 0.024 0.000 0.901 13 N CB 0.150 38.652 38.487 0.024 0.000 0.976 13 N HN -0.023 nan 8.380 nan 0.000 0.444 14 L N 1.636 122.877 121.223 0.030 0.000 2.046 14 L HA -0.103 4.238 4.340 0.001 0.000 0.208 14 L C 1.680 178.565 176.870 0.024 0.000 1.077 14 L CA 1.756 56.614 54.840 0.029 0.000 0.747 14 L CB -0.318 41.763 42.059 0.036 0.000 0.896 14 L HN 0.038 nan 8.230 nan 0.000 0.432 15 K N -1.485 118.929 120.400 0.024 0.000 2.057 15 K HA -0.110 4.210 4.320 0.001 0.000 0.206 15 K C 1.948 178.558 176.600 0.016 0.000 1.050 15 K CA 1.375 57.674 56.287 0.019 0.000 0.935 15 K CB -0.332 32.179 32.500 0.019 0.000 0.715 15 K HN 0.183 nan 8.250 nan 0.000 0.439 16 V N 1.983 121.907 119.914 0.016 0.000 2.324 16 V HA -0.274 3.847 4.120 0.001 0.000 0.250 16 V C 2.149 178.251 176.094 0.014 0.000 1.060 16 V CA 1.769 64.078 62.300 0.014 0.000 1.042 16 V CB -0.463 31.369 31.823 0.014 0.000 0.650 16 V HN 0.280 nan 8.190 nan 0.000 0.450 17 I N -0.431 120.148 120.570 0.015 0.000 2.315 17 I HA -0.214 3.957 4.170 0.001 0.000 0.248 17 I C 2.482 178.607 176.117 0.013 0.000 1.117 17 I CA 1.446 62.755 61.300 0.014 0.000 1.404 17 I CB -0.410 37.599 38.000 0.016 0.000 1.071 17 I HN 0.337 nan 8.210 nan 0.000 0.419 18 E N 1.037 121.246 120.200 0.014 0.000 2.077 18 E HA -0.226 4.125 4.350 0.001 0.000 0.193 18 E C 2.001 178.608 176.600 0.011 0.000 0.989 18 E CA 1.230 57.637 56.400 0.013 0.000 0.800 18 E CB 0.036 29.744 29.700 0.014 0.000 0.746 18 E HN 0.407 nan 8.360 nan 0.000 0.452 19 K N 0.286 120.693 120.400 0.011 0.000 2.418 19 K HA 0.141 4.461 4.320 0.001 0.000 0.195 19 K C 0.495 177.100 176.600 0.009 0.000 1.035 19 K CA 0.073 56.366 56.287 0.010 0.000 1.003 19 K CB 0.395 32.901 32.500 0.010 0.000 0.793 19 K HN 0.012 nan 8.250 nan 0.000 0.494 20 A N 1.723 124.548 122.820 0.010 0.000 2.520 20 A HA -0.046 4.274 4.320 0.001 0.000 0.235 20 A C 0.190 177.778 177.584 0.008 0.000 1.065 20 A CA 0.154 52.197 52.037 0.009 0.000 0.764 20 A CB 0.209 19.215 19.000 0.010 0.000 1.002 20 A HN 0.121 nan 8.150 nan 0.000 0.502 21 D N -0.272 120.132 120.400 0.008 0.000 2.423 21 D HA 0.086 4.726 4.640 0.001 0.000 0.212 21 D C 0.096 176.401 176.300 0.007 0.000 1.060 21 D CA 0.981 54.985 54.000 0.007 0.000 0.872 21 D CB 0.136 40.939 40.800 0.006 0.000 1.012 21 D HN 0.802 nan 8.370 nan 0.000 0.503 22 N N -1.276 117.428 118.700 0.008 0.000 2.774 22 N HA 0.460 5.200 4.740 0.001 0.000 0.264 22 N C 0.347 175.863 175.510 0.009 0.000 1.415 22 N CA -0.533 52.521 53.050 0.008 0.000 0.815 22 N CB 1.188 39.680 38.487 0.007 0.000 1.514 22 N HN -0.220 nan 8.380 nan 0.000 0.523 23 A N -0.084 122.742 122.820 0.010 0.000 1.930 23 A HA 0.151 4.472 4.320 0.001 0.000 0.217 23 A C 2.082 179.672 177.584 0.011 0.000 1.175 23 A CA 1.755 53.798 52.037 0.011 0.000 0.627 23 A CB -1.496 17.512 19.000 0.013 0.000 0.815 23 A HN 0.860 nan 8.150 nan 0.000 0.443 24 A N -0.474 122.352 122.820 0.010 0.000 1.940 24 A HA -0.236 4.084 4.320 0.001 0.000 0.219 24 A C 2.110 179.699 177.584 0.008 0.000 1.176 24 A CA 1.760 53.802 52.037 0.009 0.000 0.631 24 A CB -0.531 18.474 19.000 0.008 0.000 0.814 24 A HN 0.659 nan 8.150 nan 0.000 0.446 25 Q N -0.689 119.116 119.800 0.008 0.000 2.079 25 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 25 Q C 2.118 178.124 176.000 0.009 0.000 0.974 25 Q CA 1.517 57.325 55.803 0.008 0.000 0.840 25 Q CB -0.260 28.483 28.738 0.008 0.000 0.898 25 Q HN 0.503 nan 8.270 nan 0.000 0.430 26 V N 1.109 121.029 119.914 0.010 0.000 2.358 26 V HA -0.245 3.876 4.120 0.001 0.000 0.246 26 V C 1.994 178.095 176.094 0.010 0.000 1.047 26 V CA 1.689 63.995 62.300 0.011 0.000 1.035 26 V CB -0.418 31.413 31.823 0.012 0.000 0.658 26 V HN 0.262 nan 8.190 nan 0.000 0.452 27 K N 0.206 120.612 120.400 0.009 0.000 2.009 27 K HA -0.278 4.042 4.320 0.001 0.000 0.210 27 K C 2.007 178.610 176.600 0.005 0.000 1.049 27 K CA 2.250 58.541 56.287 0.007 0.000 0.929 27 K CB -0.412 32.092 32.500 0.007 0.000 0.714 27 K HN 0.532 nan 8.250 nan 0.000 0.440 28 D N 0.180 120.584 120.400 0.006 0.000 2.104 28 D HA -0.184 4.456 4.640 0.001 0.000 0.194 28 D C 1.742 178.046 176.300 0.007 0.000 0.994 28 D CA 1.654 55.657 54.000 0.005 0.000 0.830 28 D CB -0.030 40.774 40.800 0.006 0.000 0.959 28 D HN 0.239 nan 8.370 nan 0.000 0.452 29 A N -0.058 122.768 122.820 0.009 0.000 1.902 29 A HA -0.109 4.211 4.320 0.001 0.000 0.217 29 A C 2.435 180.027 177.584 0.014 0.000 1.181 29 A CA 1.300 53.344 52.037 0.012 0.000 0.623 29 A CB -0.892 18.116 19.000 0.014 0.000 0.818 29 A HN 0.388 nan 8.150 nan 0.000 0.443 30 L N -0.962 120.269 121.223 0.013 0.000 2.093 30 L HA -0.141 4.199 4.340 0.001 0.000 0.208 30 L C 2.796 179.672 176.870 0.011 0.000 1.085 30 L CA 1.624 56.473 54.840 0.015 0.000 0.755 30 L CB -0.872 41.194 42.059 0.012 0.000 0.904 30 L HN 0.335 nan 8.230 nan 0.000 0.435 31 T N -0.100 114.456 114.554 0.004 0.000 2.665 31 T HA -0.246 4.104 4.350 0.001 0.000 0.268 31 T C 1.887 176.588 174.700 0.002 0.000 1.035 31 T CA 1.604 63.703 62.100 -0.001 0.000 1.151 31 T CB -0.133 68.733 68.868 -0.004 0.000 0.862 31 T HN 0.310 nan 8.240 nan 0.000 0.438 32 K N 0.474 120.878 120.400 0.006 0.000 2.097 32 K HA 0.075 4.395 4.320 0.001 0.000 0.205 32 K C 2.420 179.028 176.600 0.013 0.000 1.050 32 K CA 1.113 57.404 56.287 0.007 0.000 0.938 32 K CB -0.217 32.288 32.500 0.009 0.000 0.718 32 K HN 0.342 nan 8.250 nan 0.000 0.442 33 M N 0.517 120.129 119.600 0.020 0.000 2.086 33 M HA -0.163 4.317 4.480 0.001 0.000 0.261 33 M C 2.501 178.820 176.300 0.032 0.000 1.067 33 M CA 1.628 56.947 55.300 0.032 0.000 1.116 33 M CB -0.451 32.172 32.600 0.038 0.000 1.348 33 M HN 0.235 nan 8.290 nan 0.000 0.407 34 A N 0.540 123.375 122.820 0.024 0.000 1.883 34 A HA -0.144 4.177 4.320 0.001 0.000 0.217 34 A C 2.363 179.947 177.584 0.001 0.000 1.186 34 A CA 2.201 54.250 52.037 0.019 0.000 0.624 34 A CB -1.032 17.972 19.000 0.007 0.000 0.822 34 A HN 0.525 nan 8.150 nan 0.000 0.444 35 A N -0.461 122.355 122.820 -0.007 0.000 1.930 35 A HA 0.204 4.524 4.320 0.001 0.000 0.217 35 A C 2.481 180.051 177.584 -0.023 0.000 1.175 35 A CA 2.011 54.037 52.037 -0.019 0.000 0.627 35 A CB -0.910 18.080 19.000 -0.016 0.000 0.815 35 A HN 1.056 nan 8.150 nan 0.000 0.443 36 A N -0.154 122.660 122.820 -0.010 0.000 1.898 36 A HA 0.227 4.547 4.320 0.001 0.000 0.216 36 A C 2.495 180.054 177.584 -0.042 0.000 1.181 36 A CA 1.881 53.910 52.037 -0.013 0.000 0.620 36 A CB -0.966 18.044 19.000 0.015 0.000 0.819 36 A HN 0.977 nan 8.150 nan 0.000 0.442 37 A N 0.007 122.820 122.820 -0.013 0.000 1.877 37 A HA 0.149 4.470 4.320 0.001 0.000 0.216 37 A C 2.515 180.017 177.584 -0.137 0.000 1.186 37 A CA 2.159 54.180 52.037 -0.026 0.000 0.620 37 A CB -1.072 17.987 19.000 0.099 0.000 0.822 37 A HN 1.057 nan 8.150 nan 0.000 0.443 38 A N -0.398 122.384 122.820 -0.064 0.000 1.933 38 A HA -0.182 4.138 4.320 0.001 0.000 0.218 38 A C 1.858 179.390 177.584 -0.086 0.000 1.175 38 A CA 2.142 54.136 52.037 -0.071 0.000 0.628 38 A CB -0.612 18.344 19.000 -0.073 0.000 0.814 38 A HN 0.502 nan 8.150 nan 0.000 0.444 39 D N -0.302 120.041 120.400 -0.095 0.000 2.183 39 D HA 0.053 4.693 4.640 0.001 0.000 0.203 39 D C 1.925 178.145 176.300 -0.133 0.000 0.969 39 D CA 1.194 55.144 54.000 -0.083 0.000 0.842 39 D CB -0.163 40.601 40.800 -0.059 0.000 0.957 39 D HN 0.328 nan 8.370 nan 0.000 0.484 40 A N 0.280 122.935 122.820 -0.275 0.000 2.121 40 A HA -0.125 4.196 4.320 0.001 0.000 0.218 40 A C 2.084 179.305 177.584 -0.604 0.000 1.154 40 A CA 0.656 52.410 52.037 -0.471 0.000 0.679 40 A CB -1.262 17.289 19.000 -0.749 0.000 0.795 40 A HN 0.553 nan 8.150 nan 0.000 0.458 41 W N 1.950 122.846 121.300 -0.673 0.000 2.304 41 W HA -0.301 4.359 4.660 0.000 0.000 0.315 41 W C 2.057 178.444 176.519 -0.219 0.000 1.233 41 W CA 2.660 59.714 57.345 -0.485 0.000 1.261 41 W CB -0.438 28.815 29.460 -0.345 0.000 1.150 41 W HN 0.527 nan 8.180 nan 0.000 0.494 42 S N -0.155 115.571 115.700 0.044 0.000 2.603 42 S HA 0.316 4.786 4.470 0.001 0.000 0.220 42 S C 0.800 175.389 174.600 -0.017 0.000 0.967 42 S CA 0.263 58.491 58.200 0.047 0.000 0.920 42 S CB -0.481 62.761 63.200 0.070 0.000 0.773 42 S HN 0.260 nan 8.310 nan 0.000 0.529 43 A N 2.405 125.216 122.820 -0.015 0.000 2.371 43 A HA 0.534 4.855 4.320 0.001 0.000 0.257 43 A C 0.568 178.134 177.584 -0.030 0.000 1.089 43 A CA -0.287 51.757 52.037 0.012 0.000 0.794 43 A CB 0.051 19.089 19.000 0.063 0.000 1.029 43 A HN 0.503 nan 8.150 nan 0.000 0.488 44 T N 1.757 116.241 114.554 -0.117 0.000 2.749 44 T HA 0.619 4.969 4.350 0.001 0.000 0.287 44 T C -2.581 171.949 174.700 -0.283 0.000 0.970 44 T CA -1.610 60.332 62.100 -0.262 0.000 0.980 44 T CB 1.101 69.855 68.868 -0.190 0.000 0.924 44 T HN 0.528 nan 8.240 nan 0.000 0.456 45 P HA 0.310 nan 4.420 nan 0.000 0.278 45 P C -2.190 174.989 177.300 -0.203 0.000 1.238 45 P CA -1.876 61.025 63.100 -0.332 0.000 0.794 45 P CB 0.765 32.136 31.700 -0.547 0.000 0.955 46 P HA -0.122 nan 4.420 nan 0.000 0.216 46 P C 1.380 178.646 177.300 -0.057 0.000 1.150 46 P CA 1.761 64.824 63.100 -0.062 0.000 0.843 46 P CB 0.038 31.722 31.700 -0.027 0.000 0.787 47 K N -0.985 119.391 120.400 -0.040 0.000 2.362 47 K HA 0.036 4.357 4.320 0.001 0.000 0.200 47 K C 1.181 177.764 176.600 -0.028 0.000 1.046 47 K CA 0.698 56.981 56.287 -0.007 0.000 0.952 47 K CB -0.201 32.332 32.500 0.056 0.000 0.753 47 K HN 0.161 nan 8.250 nan 0.000 0.466 48 L N -0.117 121.038 121.223 -0.112 0.000 3.066 48 L HA 0.148 4.489 4.340 0.001 0.000 0.265 48 L C 0.908 177.690 176.870 -0.146 0.000 1.232 48 L CA -0.080 54.674 54.840 -0.142 0.000 1.031 48 L CB 0.340 42.238 42.059 -0.267 0.000 1.379 48 L HN 0.120 nan 8.230 nan 0.000 0.563 49 E N 1.166 121.298 120.200 -0.113 0.000 2.110 49 E HA -0.229 4.122 4.350 0.001 0.000 0.193 49 E C 1.032 177.590 176.600 -0.070 0.000 0.988 49 E CA 1.692 58.036 56.400 -0.093 0.000 0.804 49 E CB 0.144 29.803 29.700 -0.070 0.000 0.745 49 E HN 0.609 nan 8.360 nan 0.000 0.458 50 D N 0.366 120.733 120.400 -0.053 0.000 2.349 50 D HA -0.042 4.598 4.640 0.001 0.000 0.224 50 D C 0.241 176.520 176.300 -0.036 0.000 1.029 50 D CA 0.412 54.389 54.000 -0.037 0.000 0.879 50 D CB 0.076 40.861 40.800 -0.024 0.000 0.906 50 D HN -0.126 nan 8.370 nan 0.000 0.528 51 K N 0.903 121.273 120.400 -0.051 0.000 2.098 51 K HA 0.331 4.652 4.320 0.001 0.000 0.261 51 K C 0.311 176.876 176.600 -0.058 0.000 0.987 51 K CA -0.567 55.692 56.287 -0.046 0.000 0.916 51 K CB 1.336 33.806 32.500 -0.049 0.000 1.039 51 K HN 0.064 nan 8.250 nan 0.000 0.455 52 S N 1.959 117.634 115.700 -0.042 0.000 2.560 52 S HA 0.048 4.519 4.470 0.001 0.000 0.284 52 S C -1.783 172.772 174.600 -0.075 0.000 1.327 52 S CA -0.926 57.248 58.200 -0.043 0.000 1.055 52 S CB 0.189 63.378 63.200 -0.018 0.000 0.868 52 S HN 0.325 nan 8.310 nan 0.000 0.506 53 P HA -0.036 nan 4.420 nan 0.000 0.221 53 P C 0.239 177.453 177.300 -0.144 0.000 1.145 53 P CA 1.129 64.167 63.100 -0.103 0.000 0.795 53 P CB 0.051 31.712 31.700 -0.067 0.000 0.775 54 D N -1.447 118.884 120.400 -0.115 0.000 2.772 54 D HA 0.128 4.768 4.640 0.001 0.000 0.272 54 D C -0.311 175.937 176.300 -0.087 0.000 1.314 54 D CA -0.104 53.797 54.000 -0.167 0.000 0.835 54 D CB -0.196 40.603 40.800 -0.002 0.000 1.080 54 D HN -0.057 nan 8.370 nan 0.000 0.482 55 S N 0.564 116.206 115.700 -0.097 0.000 2.600 55 S HA 0.166 4.636 4.470 0.001 0.000 0.265 55 S C -1.432 173.264 174.600 0.161 0.000 1.325 55 S CA -0.983 57.233 58.200 0.027 0.000 1.002 55 S CB 1.108 64.304 63.200 -0.006 0.000 0.921 55 S HN 0.120 nan 8.310 nan 0.000 0.554 56 P HA -0.121 nan 4.420 nan 0.000 0.216 56 P C 0.943 178.361 177.300 0.196 0.000 1.153 56 P CA 1.176 64.427 63.100 0.252 0.000 0.858 56 P CB 0.096 31.880 31.700 0.139 0.000 0.789 57 E N -1.624 118.651 120.200 0.125 0.000 2.106 57 E HA -0.152 4.199 4.350 0.001 0.000 0.192 57 E C 1.939 178.545 176.600 0.009 0.000 0.984 57 E CA 1.124 57.600 56.400 0.127 0.000 0.806 57 E CB -0.684 29.093 29.700 0.129 0.000 0.750 57 E HN 0.081 nan 8.360 nan 0.000 0.458 58 M N -0.172 119.384 119.600 -0.072 0.000 2.175 58 M HA -0.103 4.377 4.480 0.001 0.000 0.264 58 M C 1.670 177.897 176.300 -0.122 0.000 1.063 58 M CA 1.536 56.735 55.300 -0.169 0.000 1.119 58 M CB -0.186 32.270 32.600 -0.241 0.000 1.377 58 M HN 0.174 nan 8.290 nan 0.000 0.415 59 H N -1.086 117.996 119.070 0.021 0.000 2.321 59 H HA -0.148 4.408 4.556 0.001 0.000 0.300 59 H C 1.731 177.118 175.328 0.098 0.000 1.087 59 H CA 2.007 58.098 56.048 0.071 0.000 1.319 59 H CB -0.534 29.294 29.762 0.111 0.000 1.379 59 H HN 0.433 nan 8.280 nan 0.000 0.501 60 D N 0.175 120.710 120.400 0.226 0.000 2.144 60 D HA -0.151 4.489 4.640 0.001 0.000 0.200 60 D C 2.205 178.585 176.300 0.133 0.000 0.978 60 D CA 0.374 54.504 54.000 0.216 0.000 0.833 60 D CB -0.380 40.575 40.800 0.260 0.000 0.961 60 D HN 0.134 nan 8.370 nan 0.000 0.470 61 F N 1.470 121.256 119.950 -0.273 0.000 2.065 61 F HA -0.126 4.401 4.527 0.000 0.000 0.298 61 F C 2.293 177.859 175.800 -0.391 0.000 1.112 61 F CA 1.775 59.437 58.000 -0.563 0.000 1.212 61 F CB -0.201 38.331 39.000 -0.780 0.000 0.975 61 F HN -0.132 nan 8.300 nan 0.000 0.476 62 R N -1.021 119.261 120.500 -0.364 0.000 2.148 62 R HA -0.182 4.159 4.340 0.001 0.000 0.227 62 R C 2.431 178.386 176.300 -0.575 0.000 1.103 62 R CA 1.123 56.765 56.100 -0.763 0.000 0.983 62 R CB -0.905 28.732 30.300 -1.105 0.000 0.874 62 R HN 0.508 nan 8.270 nan 0.000 0.451 63 H N 0.356 119.336 119.070 -0.150 0.000 2.352 63 H HA -0.098 4.458 4.556 0.000 0.000 0.299 63 H C 1.910 177.315 175.328 0.128 0.000 1.097 63 H CA 1.830 58.036 56.048 0.263 0.000 1.311 63 H CB -0.012 29.930 29.762 0.300 0.000 1.377 63 H HN 0.300 nan 8.280 nan 0.000 0.504 64 G N -0.405 108.305 108.800 -0.149 0.000 2.450 64 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 64 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 64 G C 1.613 176.301 174.900 -0.352 0.000 1.130 64 G CA 0.534 45.459 45.100 -0.291 0.000 0.760 64 G HN 0.392 nan 8.290 nan 0.000 0.557 65 F N -0.875 118.914 119.950 -0.268 0.000 2.186 65 F HA 0.028 4.555 4.527 0.000 0.000 0.299 65 F C 2.595 178.469 175.800 0.124 0.000 1.090 65 F CA 0.335 58.250 58.000 -0.142 0.000 1.307 65 F CB -0.070 38.766 39.000 -0.273 0.000 1.019 65 F HN 0.064 nan 8.300 nan 0.000 0.489 66 W N 0.744 122.217 121.300 0.288 0.000 2.317 66 W HA -0.213 4.448 4.660 0.001 0.000 0.318 66 W C 2.350 178.881 176.519 0.020 0.000 1.227 66 W CA 1.449 58.912 57.345 0.196 0.000 1.269 66 W CB -1.204 28.318 29.460 0.103 0.000 1.155 66 W HN 0.061 nan 8.180 nan 0.000 0.484 67 I N -0.556 120.085 120.570 0.118 0.000 2.226 67 I HA -0.312 3.858 4.170 0.001 0.000 0.245 67 I C 2.426 178.584 176.117 0.067 0.000 1.100 67 I CA 0.821 62.143 61.300 0.035 0.000 1.374 67 I CB -0.779 37.192 38.000 -0.047 0.000 1.057 67 I HN -0.164 nan 8.210 nan 0.000 0.413 68 L N 0.721 121.984 121.223 0.067 0.000 2.012 68 L HA -0.220 4.121 4.340 0.001 0.000 0.210 68 L C 2.308 179.255 176.870 0.129 0.000 1.073 68 L CA 1.939 56.829 54.840 0.083 0.000 0.748 68 L CB -0.470 41.648 42.059 0.098 0.000 0.891 68 L HN 0.149 nan 8.230 nan 0.000 0.431 69 I N -0.935 119.747 120.570 0.187 0.000 2.179 69 I HA -0.243 3.927 4.170 0.001 0.000 0.242 69 I C 2.457 178.678 176.117 0.172 0.000 1.088 69 I CA 1.343 62.748 61.300 0.176 0.000 1.357 69 I CB -1.083 37.042 38.000 0.207 0.000 1.051 69 I HN 0.418 nan 8.210 nan 0.000 0.409 70 G N -0.027 108.884 108.800 0.184 0.000 2.440 70 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 70 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 70 G C 1.575 176.559 174.900 0.141 0.000 1.154 70 G CA 0.558 45.772 45.100 0.190 0.000 0.767 70 G HN 0.410 nan 8.290 nan 0.000 0.552 71 Q N -0.349 119.508 119.800 0.096 0.000 2.079 71 Q HA 0.077 4.417 4.340 0.001 0.000 0.200 71 Q C 2.601 178.635 176.000 0.057 0.000 0.974 71 Q CA 0.799 56.636 55.803 0.057 0.000 0.840 71 Q CB -0.148 28.614 28.738 0.041 0.000 0.898 71 Q HN 0.527 nan 8.270 nan 0.000 0.430 72 I N 0.090 120.708 120.570 0.080 0.000 2.226 72 I HA -0.331 3.839 4.170 0.001 0.000 0.245 72 I C 2.540 178.706 176.117 0.082 0.000 1.100 72 I CA 1.384 62.726 61.300 0.070 0.000 1.374 72 I CB -0.508 37.535 38.000 0.072 0.000 1.057 72 I HN 0.396 nan 8.210 nan 0.000 0.413 73 H N 0.667 119.735 119.070 -0.003 0.000 2.319 73 H HA -0.285 4.271 4.556 0.000 0.000 0.297 73 H C 1.816 177.124 175.328 -0.035 0.000 1.097 73 H CA 2.349 58.371 56.048 -0.043 0.000 1.285 73 H CB 0.041 29.801 29.762 -0.003 0.000 1.368 73 H HN 0.319 nan 8.280 nan 0.000 0.495 74 D N -0.168 120.146 120.400 -0.143 0.000 2.149 74 D HA -0.033 4.607 4.640 0.001 0.000 0.201 74 D C 2.325 178.604 176.300 -0.035 0.000 0.972 74 D CA 1.237 55.141 54.000 -0.160 0.000 0.835 74 D CB -0.218 40.517 40.800 -0.108 0.000 0.966 74 D HN 0.497 nan 8.370 nan 0.000 0.476 75 A N 0.038 122.851 122.820 -0.012 0.000 1.930 75 A HA -0.093 4.227 4.320 0.001 0.000 0.217 75 A C 2.056 179.645 177.584 0.008 0.000 1.175 75 A CA 0.963 53.004 52.037 0.007 0.000 0.627 75 A CB -0.784 18.224 19.000 0.013 0.000 0.815 75 A HN 0.359 nan 8.150 nan 0.000 0.443 76 L N -0.543 120.673 121.223 -0.012 0.000 2.012 76 L HA -0.203 4.137 4.340 0.001 0.000 0.210 76 L C 2.361 179.221 176.870 -0.016 0.000 1.073 76 L CA 2.232 57.054 54.840 -0.031 0.000 0.748 76 L CB -0.875 41.146 42.059 -0.063 0.000 0.891 76 L HN 0.511 nan 8.230 nan 0.000 0.431 77 H N -0.451 118.620 119.070 0.001 0.000 2.352 77 H HA -0.140 4.416 4.556 0.000 0.000 0.299 77 H C 2.334 177.654 175.328 -0.015 0.000 1.097 77 H CA 2.111 58.152 56.048 -0.012 0.000 1.311 77 H CB -0.343 29.384 29.762 -0.058 0.000 1.377 77 H HN 0.357 nan 8.280 nan 0.000 0.504 78 L N -0.113 121.171 121.223 0.103 0.000 2.017 78 L HA -0.157 4.183 4.340 0.001 0.000 0.208 78 L C 2.944 179.838 176.870 0.040 0.000 1.073 78 L CA 1.028 55.899 54.840 0.051 0.000 0.745 78 L CB -0.604 41.472 42.059 0.028 0.000 0.894 78 L HN 0.202 nan 8.230 nan 0.000 0.432 79 A N 0.434 123.275 122.820 0.035 0.000 1.883 79 A HA -0.266 4.055 4.320 0.001 0.000 0.217 79 A C 2.027 179.630 177.584 0.032 0.000 1.186 79 A CA 2.265 54.318 52.037 0.026 0.000 0.624 79 A CB -0.973 18.038 19.000 0.019 0.000 0.822 79 A HN 0.542 nan 8.150 nan 0.000 0.444 80 N N -0.484 118.244 118.700 0.046 0.000 2.137 80 N HA -0.195 4.545 4.740 0.001 0.000 0.190 80 N C 1.448 176.987 175.510 0.049 0.000 1.017 80 N CA 1.439 54.522 53.050 0.054 0.000 0.859 80 N CB -0.198 38.346 38.487 0.094 0.000 1.002 80 N HN 0.640 nan 8.380 nan 0.000 0.428 81 E N -0.375 119.854 120.200 0.049 0.000 2.482 81 E HA 0.006 4.356 4.350 0.001 0.000 0.196 81 E C 1.016 177.629 176.600 0.021 0.000 1.047 81 E CA 0.238 56.657 56.400 0.031 0.000 0.869 81 E CB 0.154 29.868 29.700 0.024 0.000 0.836 81 E HN 0.478 nan 8.360 nan 0.000 0.520 82 G N 1.898 110.711 108.800 0.022 0.000 2.141 82 G HA2 -0.320 3.640 3.960 0.001 0.000 0.242 82 G HA3 -0.320 3.640 3.960 0.001 0.000 0.242 82 G C 0.128 175.036 174.900 0.013 0.000 0.982 82 G CA 0.013 45.123 45.100 0.016 0.000 0.662 82 G HN 0.184 nan 8.290 nan 0.000 0.527 83 K N 1.192 121.601 120.400 0.014 0.000 2.187 83 K HA 0.459 4.780 4.320 0.001 0.000 0.242 83 K C 1.745 178.352 176.600 0.012 0.000 1.179 83 K CA -0.233 56.061 56.287 0.011 0.000 1.097 83 K CB 0.887 33.393 32.500 0.010 0.000 1.634 83 K HN 0.152 nan 8.250 nan 0.000 0.335 84 V N 1.732 121.652 119.914 0.011 0.000 2.237 84 V HA -0.309 3.811 4.120 0.001 0.000 0.245 84 V C 2.121 178.221 176.094 0.010 0.000 1.046 84 V CA 1.641 63.948 62.300 0.010 0.000 1.007 84 V CB -0.303 31.526 31.823 0.009 0.000 0.638 84 V HN 0.613 nan 8.190 nan 0.000 0.445 85 K N -0.123 120.281 120.400 0.008 0.000 2.063 85 K HA -0.241 4.079 4.320 0.001 0.000 0.208 85 K C 2.175 178.779 176.600 0.007 0.000 1.048 85 K CA 2.010 58.301 56.287 0.007 0.000 0.928 85 K CB -0.214 32.289 32.500 0.006 0.000 0.713 85 K HN 0.516 nan 8.250 nan 0.000 0.442 86 E N 0.389 120.594 120.200 0.007 0.000 2.106 86 E HA -0.128 4.222 4.350 0.001 0.000 0.192 86 E C 1.819 178.424 176.600 0.008 0.000 0.984 86 E CA 1.157 57.561 56.400 0.007 0.000 0.806 86 E CB -0.152 29.552 29.700 0.005 0.000 0.750 86 E HN 0.326 nan 8.360 nan 0.000 0.458 87 A N 0.877 123.703 122.820 0.011 0.000 1.898 87 A HA -0.233 4.087 4.320 0.001 0.000 0.216 87 A C 2.056 179.647 177.584 0.012 0.000 1.181 87 A CA 1.381 53.425 52.037 0.012 0.000 0.620 87 A CB -0.429 18.580 19.000 0.015 0.000 0.819 87 A HN 0.191 nan 8.150 nan 0.000 0.442 88 Q N -0.586 119.220 119.800 0.011 0.000 2.124 88 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 88 Q C 2.348 178.354 176.000 0.010 0.000 0.977 88 Q CA 1.341 57.151 55.803 0.011 0.000 0.850 88 Q CB -0.358 28.386 28.738 0.010 0.000 0.901 88 Q HN 0.689 nan 8.270 nan 0.000 0.429 89 A N 0.985 123.811 122.820 0.009 0.000 1.929 89 A HA -0.007 4.313 4.320 0.001 0.000 0.216 89 A C 2.292 179.881 177.584 0.008 0.000 1.176 89 A CA 1.272 53.314 52.037 0.008 0.000 0.628 89 A CB -0.615 18.388 19.000 0.006 0.000 0.816 89 A HN 0.372 nan 8.150 nan 0.000 0.444 90 A N 0.031 122.856 122.820 0.008 0.000 1.933 90 A HA 0.152 4.472 4.320 0.001 0.000 0.218 90 A C 2.461 180.052 177.584 0.011 0.000 1.175 90 A CA 2.003 54.045 52.037 0.008 0.000 0.628 90 A CB -0.907 18.098 19.000 0.008 0.000 0.814 90 A HN 0.991 nan 8.150 nan 0.000 0.444 91 A N -0.531 122.297 122.820 0.013 0.000 1.902 91 A HA -0.144 4.176 4.320 0.001 0.000 0.217 91 A C 1.975 179.568 177.584 0.015 0.000 1.181 91 A CA 1.628 53.675 52.037 0.016 0.000 0.623 91 A CB -0.429 18.581 19.000 0.017 0.000 0.818 91 A HN 0.449 nan 8.150 nan 0.000 0.443 92 E N -0.040 120.168 120.200 0.012 0.000 2.085 92 E HA -0.231 4.120 4.350 0.001 0.000 0.194 92 E C 2.180 178.785 176.600 0.009 0.000 0.994 92 E CA 1.550 57.957 56.400 0.011 0.000 0.801 92 E CB -0.353 29.353 29.700 0.010 0.000 0.743 92 E HN 0.787 nan 8.360 nan 0.000 0.453 93 Q N 0.093 119.897 119.800 0.007 0.000 2.167 93 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 93 Q C 2.230 178.231 176.000 0.002 0.000 0.970 93 Q CA 1.164 56.969 55.803 0.004 0.000 0.855 93 Q CB -0.206 28.535 28.738 0.005 0.000 0.911 93 Q HN 0.232 nan 8.270 nan 0.000 0.438 94 L N -1.318 119.907 121.223 0.004 0.000 2.551 94 L HA 0.016 4.356 4.340 0.001 0.000 0.228 94 L C 1.474 178.337 176.870 -0.012 0.000 1.153 94 L CA 1.276 56.116 54.840 0.000 0.000 0.851 94 L CB -0.321 41.745 42.059 0.011 0.000 0.959 94 L HN -0.123 nan 8.230 nan 0.000 0.451 95 K N 0.193 120.590 120.400 -0.005 0.000 2.211 95 K HA -0.117 4.203 4.320 0.001 0.000 0.204 95 K C 1.931 178.513 176.600 -0.030 0.000 1.047 95 K CA 1.646 57.928 56.287 -0.009 0.000 0.935 95 K CB -0.480 32.025 32.500 0.008 0.000 0.728 95 K HN 0.440 nan 8.250 nan 0.000 0.452 96 T N 0.802 115.341 114.554 -0.025 0.000 2.759 96 T HA -0.141 4.210 4.350 0.001 0.000 0.269 96 T C 1.835 176.500 174.700 -0.059 0.000 1.042 96 T CA 1.863 63.944 62.100 -0.031 0.000 1.140 96 T CB -0.262 68.597 68.868 -0.016 0.000 0.864 96 T HN 0.320 nan 8.240 nan 0.000 0.455 97 T N 1.286 115.800 114.554 -0.067 0.000 2.737 97 T HA -0.107 4.244 4.350 0.001 0.000 0.265 97 T C 2.351 176.932 174.700 -0.198 0.000 1.038 97 T CA 1.276 63.314 62.100 -0.104 0.000 1.144 97 T CB -0.749 68.074 68.868 -0.076 0.000 0.866 97 T HN 0.488 nan 8.240 nan 0.000 0.434 98 C N 2.081 121.258 119.300 -0.206 0.000 2.367 98 C HA -0.158 4.302 4.460 0.001 0.000 0.276 98 C C 2.637 177.257 174.990 -0.618 0.000 1.195 98 C CA 0.933 59.721 59.018 -0.383 0.000 1.756 98 C CB -1.645 26.001 27.740 -0.158 0.000 2.046 98 C HN 0.653 nan 8.230 nan 0.000 0.453 99 N N 1.385 119.931 118.700 -0.257 0.000 2.142 99 N HA -0.058 4.682 4.740 0.001 0.000 0.186 99 N C 1.932 177.372 175.510 -0.117 0.000 1.023 99 N CA 1.227 54.206 53.050 -0.118 0.000 0.852 99 N CB -0.301 38.173 38.487 -0.021 0.000 0.998 99 N HN 0.545 nan 8.380 nan 0.000 0.424 100 A N 0.525 123.272 122.820 -0.123 0.000 1.908 100 A HA -0.223 4.097 4.320 0.001 0.000 0.218 100 A C 2.488 180.017 177.584 -0.091 0.000 1.181 100 A CA 1.354 53.340 52.037 -0.085 0.000 0.627 100 A CB -1.239 17.721 19.000 -0.066 0.000 0.818 100 A HN 0.566 nan 8.150 nan 0.000 0.445 101 C N -0.909 118.299 119.300 -0.153 0.000 2.466 101 C HA -0.044 4.416 4.460 0.001 0.000 0.278 101 C C 2.561 177.592 174.990 0.069 0.000 1.288 101 C CA 1.180 60.161 59.018 -0.062 0.000 1.722 101 C CB -1.592 26.001 27.740 -0.246 0.000 2.017 101 C HN 0.755 nan 8.230 nan 0.000 0.488 102 H N -0.129 118.956 119.070 0.024 0.000 2.353 102 H HA -0.160 4.397 4.556 0.001 0.000 0.300 102 H C 2.398 177.730 175.328 0.006 0.000 1.090 102 H CA 1.758 57.830 56.048 0.040 0.000 1.327 102 H CB -0.161 29.616 29.762 0.025 0.000 1.383 102 H HN 0.603 nan 8.280 nan 0.000 0.508 103 Q N 0.744 120.593 119.800 0.081 0.000 2.135 103 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 103 Q C 1.893 177.850 176.000 -0.071 0.000 0.981 103 Q CA 1.320 57.125 55.803 0.003 0.000 0.856 103 Q CB 0.095 28.817 28.738 -0.026 0.000 0.902 103 Q HN 0.481 nan 8.270 nan 0.000 0.425 104 K N -1.098 119.200 120.400 -0.171 0.000 2.202 104 K HA 0.002 4.322 4.320 0.001 0.000 0.201 104 K C 1.113 177.425 176.600 -0.479 0.000 1.051 104 K CA 0.851 56.870 56.287 -0.446 0.000 0.977 104 K CB 0.398 32.411 32.500 -0.811 0.000 0.792 104 K HN 0.272 nan 8.250 nan 0.000 0.469 105 Y N -0.201 120.160 120.300 0.102 0.000 2.423 105 Y HA 0.190 4.740 4.550 0.001 0.000 0.257 105 Y C 1.192 177.157 175.900 0.108 0.000 1.087 105 Y CA -0.664 57.511 58.100 0.125 0.000 1.258 105 Y CB 0.848 39.472 38.460 0.274 0.000 1.237 105 Y HN -0.133 nan 8.280 nan 0.000 0.517 106 R N 0.000 120.638 120.500 0.231 0.000 2.786 106 R HA 0.000 4.340 4.340 0.001 0.000 0.208 106 R CA 0.000 56.188 56.100 0.147 0.000 0.921 106 R CB 0.000 30.365 30.300 0.108 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535