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 3m79_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA 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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N 0.514 120.915 120.400 0.001 0.000 2.383 2 D HA 0.348 4.988 4.640 0.000 0.000 0.248 2 D C 1.227 177.536 176.300 0.016 0.000 1.170 2 D CA -0.332 53.670 54.000 0.004 0.000 0.977 2 D CB 0.293 41.095 40.800 0.004 0.000 1.120 2 D HN 0.447 nan 8.370 nan 0.000 0.481 3 L N -0.336 120.904 121.223 0.029 0.000 2.012 3 L HA -0.199 4.141 4.340 0.000 0.000 0.210 3 L C 2.120 179.038 176.870 0.079 0.000 1.073 3 L CA 2.100 56.980 54.840 0.067 0.000 0.748 3 L CB -0.506 41.615 42.059 0.102 0.000 0.891 3 L HN 0.728 nan 8.230 nan 0.000 0.431 4 E N -0.298 119.937 120.200 0.058 0.000 2.085 4 E HA -0.274 4.076 4.350 0.000 0.000 0.194 4 E C 1.624 178.252 176.600 0.046 0.000 0.994 4 E CA 1.799 58.230 56.400 0.052 0.000 0.801 4 E CB 0.092 29.811 29.700 0.033 0.000 0.743 4 E HN 0.493 nan 8.360 nan 0.000 0.453 5 D N 0.332 120.752 120.400 0.034 0.000 2.117 5 D HA -0.138 4.502 4.640 0.000 0.000 0.197 5 D C 1.694 178.014 176.300 0.034 0.000 0.987 5 D CA 0.750 54.766 54.000 0.028 0.000 0.829 5 D CB -0.455 40.355 40.800 0.017 0.000 0.961 5 D HN 0.186 nan 8.370 nan 0.000 0.460 6 N N 0.201 118.923 118.700 0.036 0.000 2.120 6 N HA -0.105 4.635 4.740 0.000 0.000 0.188 6 N C 1.777 177.331 175.510 0.073 0.000 1.024 6 N CA 0.748 53.821 53.050 0.038 0.000 0.852 6 N CB -0.185 38.309 38.487 0.013 0.000 1.003 6 N HN 0.172 nan 8.380 nan 0.000 0.424 7 M N 1.155 120.815 119.600 0.100 0.000 2.117 7 M HA -0.066 4.415 4.480 0.000 0.000 0.262 7 M C 1.923 178.279 176.300 0.093 0.000 1.065 7 M CA 1.075 56.453 55.300 0.130 0.000 1.114 7 M CB -0.997 31.693 32.600 0.149 0.000 1.361 7 M HN 0.217 nan 8.290 nan 0.000 0.408 8 E N -0.131 120.108 120.200 0.065 0.000 2.058 8 E HA -0.201 4.149 4.350 0.000 0.000 0.194 8 E C 1.947 178.574 176.600 0.046 0.000 0.997 8 E CA 2.158 58.587 56.400 0.048 0.000 0.801 8 E CB -0.024 29.696 29.700 0.034 0.000 0.746 8 E HN 0.629 nan 8.360 nan 0.000 0.450 9 T N -0.489 114.091 114.554 0.044 0.000 2.821 9 T HA -0.097 4.253 4.350 0.000 0.000 0.267 9 T C 2.054 176.782 174.700 0.047 0.000 1.046 9 T CA 0.658 62.781 62.100 0.038 0.000 1.139 9 T CB -0.339 68.547 68.868 0.029 0.000 0.871 9 T HN 0.059 nan 8.240 nan 0.000 0.454 10 L N 1.201 122.463 121.223 0.064 0.000 2.012 10 L HA -0.088 4.252 4.340 0.000 0.000 0.210 10 L C 2.982 179.894 176.870 0.070 0.000 1.073 10 L CA 1.951 56.837 54.840 0.075 0.000 0.748 10 L CB -0.742 41.382 42.059 0.108 0.000 0.891 10 L HN 0.355 nan 8.230 nan 0.000 0.431 11 N N -0.137 118.608 118.700 0.074 0.000 2.106 11 N HA -0.194 4.546 4.740 0.000 0.000 0.188 11 N C 1.473 177.011 175.510 0.047 0.000 1.029 11 N CA 1.506 54.596 53.050 0.066 0.000 0.848 11 N CB -0.040 38.487 38.487 0.067 0.000 1.007 11 N HN 0.167 nan 8.380 nan 0.000 0.423 12 D N -0.256 120.168 120.400 0.040 0.000 2.104 12 D HA -0.110 4.531 4.640 0.000 0.000 0.194 12 D C 1.442 177.759 176.300 0.029 0.000 0.994 12 D CA 1.140 55.158 54.000 0.031 0.000 0.830 12 D CB -0.574 40.242 40.800 0.026 0.000 0.959 12 D HN 0.419 nan 8.370 nan 0.000 0.452 13 N N -0.297 118.422 118.700 0.031 0.000 2.270 13 N HA -0.061 4.679 4.740 0.000 0.000 0.181 13 N C 1.559 177.086 175.510 0.029 0.000 1.016 13 N CA 0.098 53.165 53.050 0.028 0.000 0.870 13 N CB -0.040 38.464 38.487 0.027 0.000 0.979 13 N HN 0.004 nan 8.380 nan 0.000 0.431 14 L N 1.678 122.922 121.223 0.035 0.000 2.042 14 L HA -0.139 4.201 4.340 0.000 0.000 0.210 14 L C 1.585 178.472 176.870 0.028 0.000 1.076 14 L CA 1.764 56.624 54.840 0.034 0.000 0.749 14 L CB -0.328 41.756 42.059 0.042 0.000 0.893 14 L HN 0.064 nan 8.230 nan 0.000 0.432 15 K N -1.392 119.025 120.400 0.028 0.000 2.057 15 K HA -0.113 4.207 4.320 0.000 0.000 0.207 15 K C 1.940 178.552 176.600 0.019 0.000 1.049 15 K CA 1.458 57.759 56.287 0.023 0.000 0.931 15 K CB -0.383 32.131 32.500 0.023 0.000 0.714 15 K HN 0.237 nan 8.250 nan 0.000 0.440 16 V N 2.052 121.977 119.914 0.019 0.000 2.287 16 V HA -0.268 3.852 4.120 0.000 0.000 0.248 16 V C 2.223 178.326 176.094 0.015 0.000 1.053 16 V CA 1.717 64.026 62.300 0.016 0.000 1.027 16 V CB -0.458 31.374 31.823 0.016 0.000 0.646 16 V HN 0.264 nan 8.190 nan 0.000 0.447 17 I N -0.064 120.517 120.570 0.017 0.000 2.163 17 I HA -0.284 3.887 4.170 0.000 0.000 0.243 17 I C 2.550 178.675 176.117 0.015 0.000 1.085 17 I CA 1.828 63.137 61.300 0.016 0.000 1.347 17 I CB -0.468 37.543 38.000 0.018 0.000 1.044 17 I HN 0.377 nan 8.210 nan 0.000 0.408 18 E N 0.810 121.020 120.200 0.016 0.000 2.118 18 E HA -0.224 4.126 4.350 0.000 0.000 0.195 18 E C 1.707 178.315 176.600 0.013 0.000 0.992 18 E CA 1.107 57.516 56.400 0.015 0.000 0.804 18 E CB -0.028 29.682 29.700 0.016 0.000 0.741 18 E HN 0.500 nan 8.360 nan 0.000 0.458 19 K N 0.193 120.601 120.400 0.012 0.000 2.374 19 K HA 0.255 4.575 4.320 0.000 0.000 0.196 19 K C 0.278 176.884 176.600 0.010 0.000 1.023 19 K CA -0.168 56.126 56.287 0.011 0.000 1.103 19 K CB 0.897 33.404 32.500 0.011 0.000 0.848 19 K HN -0.028 nan 8.250 nan 0.000 0.528 20 A N 2.472 125.298 122.820 0.010 0.000 2.445 20 A HA 0.037 4.357 4.320 0.000 0.000 0.242 20 A C 0.354 177.943 177.584 0.008 0.000 1.075 20 A CA -0.091 51.952 52.037 0.009 0.000 0.777 20 A CB 0.196 19.202 19.000 0.010 0.000 1.013 20 A HN 0.319 nan 8.150 nan 0.000 0.493 21 D N -0.399 120.005 120.400 0.008 0.000 2.417 21 D HA 0.091 4.731 4.640 0.000 0.000 0.207 21 D C 0.016 176.320 176.300 0.007 0.000 1.075 21 D CA 0.438 54.443 54.000 0.007 0.000 0.851 21 D CB -0.241 40.562 40.800 0.006 0.000 0.976 21 D HN 0.653 nan 8.370 nan 0.000 0.505 22 N N -1.422 117.282 118.700 0.007 0.000 2.357 22 N HA 0.560 5.300 4.740 0.000 0.000 0.284 22 N C 0.496 176.010 175.510 0.008 0.000 1.236 22 N CA -0.612 52.443 53.050 0.007 0.000 0.774 22 N CB 1.681 40.172 38.487 0.006 0.000 1.534 22 N HN -0.127 nan 8.380 nan 0.000 0.478 23 A N 0.525 123.350 122.820 0.008 0.000 1.933 23 A HA 0.025 4.345 4.320 0.000 0.000 0.218 23 A C 2.147 179.736 177.584 0.008 0.000 1.175 23 A CA 1.802 53.844 52.037 0.009 0.000 0.628 23 A CB -1.458 17.548 19.000 0.010 0.000 0.814 23 A HN 0.849 nan 8.150 nan 0.000 0.444 24 A N -0.787 122.038 122.820 0.007 0.000 1.908 24 A HA -0.242 4.078 4.320 0.000 0.000 0.218 24 A C 2.149 179.737 177.584 0.006 0.000 1.181 24 A CA 1.707 53.747 52.037 0.006 0.000 0.627 24 A CB -0.562 18.441 19.000 0.005 0.000 0.818 24 A HN 0.640 nan 8.150 nan 0.000 0.445 25 Q N -0.582 119.222 119.800 0.007 0.000 2.050 25 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 25 Q C 2.240 178.245 176.000 0.008 0.000 0.980 25 Q CA 1.761 57.568 55.803 0.007 0.000 0.840 25 Q CB -0.309 28.433 28.738 0.008 0.000 0.898 25 Q HN 0.534 nan 8.270 nan 0.000 0.424 26 V N 1.248 121.167 119.914 0.009 0.000 2.295 26 V HA -0.272 3.848 4.120 0.000 0.000 0.246 26 V C 2.146 178.245 176.094 0.008 0.000 1.049 26 V CA 1.748 64.054 62.300 0.010 0.000 1.024 26 V CB -0.484 31.345 31.823 0.010 0.000 0.648 26 V HN 0.297 nan 8.190 nan 0.000 0.447 27 K N -0.028 120.375 120.400 0.006 0.000 2.044 27 K HA -0.285 4.035 4.320 0.000 0.000 0.210 27 K C 2.011 178.612 176.600 0.001 0.000 1.049 27 K CA 2.204 58.492 56.287 0.002 0.000 0.927 27 K CB -0.404 32.097 32.500 0.001 0.000 0.713 27 K HN 0.540 nan 8.250 nan 0.000 0.443 28 D N 0.201 120.602 120.400 0.003 0.000 2.104 28 D HA -0.156 4.484 4.640 0.000 0.000 0.194 28 D C 1.735 178.038 176.300 0.006 0.000 0.994 28 D CA 1.618 55.620 54.000 0.003 0.000 0.830 28 D CB -0.003 40.799 40.800 0.004 0.000 0.959 28 D HN 0.217 nan 8.370 nan 0.000 0.452 29 A N -0.022 122.803 122.820 0.009 0.000 1.902 29 A HA -0.075 4.245 4.320 0.000 0.000 0.217 29 A C 2.445 180.038 177.584 0.015 0.000 1.181 29 A CA 1.135 53.180 52.037 0.013 0.000 0.623 29 A CB -0.891 18.118 19.000 0.015 0.000 0.818 29 A HN 0.376 nan 8.150 nan 0.000 0.443 30 L N -0.687 120.543 121.223 0.012 0.000 2.083 30 L HA -0.158 4.182 4.340 0.000 0.000 0.209 30 L C 2.780 179.656 176.870 0.010 0.000 1.083 30 L CA 1.693 56.541 54.840 0.014 0.000 0.752 30 L CB -0.745 41.321 42.059 0.011 0.000 0.899 30 L HN 0.353 nan 8.230 nan 0.000 0.433 31 T N -0.545 114.010 114.554 0.002 0.000 2.746 31 T HA -0.211 4.139 4.350 0.000 0.000 0.267 31 T C 1.921 176.622 174.700 0.001 0.000 1.039 31 T CA 1.353 63.450 62.100 -0.004 0.000 1.142 31 T CB -0.075 68.788 68.868 -0.008 0.000 0.866 31 T HN 0.262 nan 8.240 nan 0.000 0.444 32 K N 0.634 121.038 120.400 0.006 0.000 2.057 32 K HA 0.050 4.370 4.320 0.000 0.000 0.207 32 K C 2.390 178.999 176.600 0.015 0.000 1.049 32 K CA 1.256 57.548 56.287 0.009 0.000 0.931 32 K CB -0.232 32.275 32.500 0.011 0.000 0.714 32 K HN 0.318 nan 8.250 nan 0.000 0.440 33 M N 0.281 119.895 119.600 0.023 0.000 2.108 33 M HA -0.183 4.297 4.480 0.000 0.000 0.261 33 M C 2.414 178.735 176.300 0.035 0.000 1.066 33 M CA 1.675 56.996 55.300 0.035 0.000 1.107 33 M CB -0.415 32.210 32.600 0.042 0.000 1.356 33 M HN 0.230 nan 8.290 nan 0.000 0.406 34 A N 0.510 123.345 122.820 0.026 0.000 1.908 34 A HA -0.116 4.204 4.320 0.000 0.000 0.218 34 A C 2.386 179.973 177.584 0.005 0.000 1.181 34 A CA 2.117 54.165 52.037 0.020 0.000 0.627 34 A CB -0.979 18.024 19.000 0.005 0.000 0.818 34 A HN 0.516 nan 8.150 nan 0.000 0.445 35 A N -0.302 122.517 122.820 -0.002 0.000 1.898 35 A HA 0.196 4.516 4.320 0.000 0.000 0.216 35 A C 2.524 180.100 177.584 -0.013 0.000 1.181 35 A CA 2.066 54.096 52.037 -0.011 0.000 0.620 35 A CB -1.039 17.955 19.000 -0.010 0.000 0.819 35 A HN 1.064 nan 8.150 nan 0.000 0.442 36 A N -0.073 122.746 122.820 -0.002 0.000 1.877 36 A HA 0.155 4.476 4.320 0.000 0.000 0.216 36 A C 2.520 180.083 177.584 -0.035 0.000 1.186 36 A CA 2.152 54.186 52.037 -0.006 0.000 0.620 36 A CB -1.071 17.941 19.000 0.019 0.000 0.822 36 A HN 1.060 nan 8.150 nan 0.000 0.443 37 A N -0.096 122.720 122.820 -0.005 0.000 1.902 37 A HA 0.126 4.446 4.320 0.000 0.000 0.217 37 A C 2.520 180.043 177.584 -0.101 0.000 1.181 37 A CA 2.228 54.253 52.037 -0.020 0.000 0.623 37 A CB -1.074 17.992 19.000 0.110 0.000 0.818 37 A HN 1.101 nan 8.150 nan 0.000 0.443 38 A N -0.261 122.534 122.820 -0.041 0.000 1.908 38 A HA -0.220 4.100 4.320 0.000 0.000 0.218 38 A C 1.848 179.405 177.584 -0.045 0.000 1.181 38 A CA 2.225 54.236 52.037 -0.045 0.000 0.627 38 A CB -0.705 18.266 19.000 -0.049 0.000 0.818 38 A HN 0.556 nan 8.150 nan 0.000 0.445 39 D N -0.686 119.677 120.400 -0.062 0.000 2.224 39 D HA 0.093 4.734 4.640 0.000 0.000 0.205 39 D C 1.850 178.094 176.300 -0.094 0.000 0.965 39 D CA 1.130 55.099 54.000 -0.051 0.000 0.852 39 D CB -0.118 40.658 40.800 -0.039 0.000 0.947 39 D HN 0.344 nan 8.370 nan 0.000 0.494 40 A N 0.282 122.965 122.820 -0.227 0.000 2.119 40 A HA -0.071 4.249 4.320 0.000 0.000 0.216 40 A C 1.987 179.246 177.584 -0.542 0.000 1.152 40 A CA 0.426 52.213 52.037 -0.417 0.000 0.708 40 A CB -1.241 17.352 19.000 -0.678 0.000 0.805 40 A HN 0.617 nan 8.150 nan 0.000 0.460 41 W N 2.077 123.024 121.300 -0.589 0.000 2.277 41 W HA -0.344 4.316 4.660 0.000 0.000 0.327 41 W C 1.608 178.008 176.519 -0.199 0.000 1.284 41 W CA 2.625 59.720 57.345 -0.417 0.000 1.277 41 W CB -0.466 28.840 29.460 -0.256 0.000 1.141 41 W HN 0.502 nan 8.180 nan 0.000 0.482 42 S N -0.269 115.345 115.700 -0.142 0.000 2.575 42 S HA 0.434 4.905 4.470 0.000 0.000 0.215 42 S C 0.618 175.141 174.600 -0.129 0.000 0.966 42 S CA 0.119 58.210 58.200 -0.182 0.000 0.911 42 S CB -0.334 62.883 63.200 0.028 0.000 0.780 42 S HN 0.360 nan 8.310 nan 0.000 0.514 43 A N 1.746 124.521 122.820 -0.076 0.000 2.407 43 A HA 0.549 4.869 4.320 0.000 0.000 0.248 43 A C 0.271 177.812 177.584 -0.072 0.000 1.082 43 A CA -0.198 51.823 52.037 -0.027 0.000 0.785 43 A CB 0.104 19.127 19.000 0.037 0.000 1.020 43 A HN 0.305 nan 8.150 nan 0.000 0.489 44 T N 4.832 119.296 114.554 -0.151 0.000 2.756 44 T HA 0.531 4.881 4.350 0.000 0.000 0.290 44 T C -2.466 172.053 174.700 -0.302 0.000 0.985 44 T CA -0.777 61.150 62.100 -0.289 0.000 0.955 44 T CB 1.016 69.753 68.868 -0.218 0.000 0.930 44 T HN 0.608 nan 8.240 nan 0.000 0.451 45 P HA 0.238 nan 4.420 nan 0.000 0.271 45 P C -2.200 174.973 177.300 -0.211 0.000 1.218 45 P CA -1.568 61.325 63.100 -0.346 0.000 0.780 45 P CB 0.641 32.009 31.700 -0.553 0.000 0.901 46 P HA -0.169 nan 4.420 nan 0.000 0.216 46 P C 1.252 178.513 177.300 -0.065 0.000 1.154 46 P CA 1.973 65.032 63.100 -0.068 0.000 0.865 46 P CB -0.064 31.617 31.700 -0.032 0.000 0.789 47 K N -1.039 119.331 120.400 -0.050 0.000 2.362 47 K HA 0.013 4.333 4.320 0.000 0.000 0.200 47 K C 1.258 177.833 176.600 -0.042 0.000 1.046 47 K CA 0.745 57.022 56.287 -0.018 0.000 0.952 47 K CB -0.222 32.305 32.500 0.045 0.000 0.753 47 K HN 0.251 nan 8.250 nan 0.000 0.466 48 L N -0.052 121.094 121.223 -0.127 0.000 2.910 48 L HA 0.134 4.474 4.340 0.000 0.000 0.252 48 L C 1.223 178.000 176.870 -0.155 0.000 1.195 48 L CA -0.094 54.649 54.840 -0.161 0.000 1.003 48 L CB 0.223 42.101 42.059 -0.303 0.000 1.328 48 L HN 0.074 nan 8.230 nan 0.000 0.540 49 E N 1.343 121.470 120.200 -0.121 0.000 2.118 49 E HA -0.251 4.099 4.350 0.000 0.000 0.195 49 E C 1.034 177.587 176.600 -0.080 0.000 0.992 49 E CA 1.812 58.152 56.400 -0.101 0.000 0.804 49 E CB 0.090 29.745 29.700 -0.075 0.000 0.741 49 E HN 0.634 nan 8.360 nan 0.000 0.458 50 D N -0.087 120.274 120.400 -0.064 0.000 2.340 50 D HA -0.022 4.619 4.640 0.000 0.000 0.220 50 D C 0.147 176.417 176.300 -0.050 0.000 1.039 50 D CA 0.203 54.174 54.000 -0.049 0.000 0.866 50 D CB 0.191 40.971 40.800 -0.033 0.000 0.913 50 D HN -0.177 nan 8.370 nan 0.000 0.523 51 K N 0.434 120.792 120.400 -0.069 0.000 2.098 51 K HA 0.311 4.631 4.320 0.000 0.000 0.258 51 K C 0.046 176.597 176.600 -0.083 0.000 0.973 51 K CA -0.664 55.581 56.287 -0.069 0.000 0.898 51 K CB 1.630 34.082 32.500 -0.080 0.000 1.057 51 K HN 0.067 nan 8.250 nan 0.000 0.447 52 S N 1.681 117.340 115.700 -0.068 0.000 2.562 52 S HA 0.089 4.559 4.470 0.000 0.000 0.281 52 S C -1.615 172.914 174.600 -0.118 0.000 1.333 52 S CA -0.962 57.195 58.200 -0.073 0.000 1.052 52 S CB 0.389 63.562 63.200 -0.044 0.000 0.884 52 S HN 0.244 nan 8.310 nan 0.000 0.506 53 P HA -0.013 nan 4.420 nan 0.000 0.223 53 P C 0.338 177.485 177.300 -0.255 0.000 1.144 53 P CA 0.978 63.968 63.100 -0.182 0.000 0.783 53 P CB 0.063 31.681 31.700 -0.136 0.000 0.771 54 D N -1.234 119.061 120.400 -0.175 0.000 2.363 54 D HA 0.004 4.644 4.640 0.000 0.000 0.214 54 D C 0.165 176.437 176.300 -0.046 0.000 1.093 54 D CA -0.099 53.810 54.000 -0.152 0.000 0.837 54 D CB -0.073 40.743 40.800 0.028 0.000 0.948 54 D HN 0.017 nan 8.370 nan 0.000 0.507 55 S N -0.476 115.174 115.700 -0.082 0.000 2.584 55 S HA 0.174 4.644 4.470 0.000 0.000 0.270 55 S C -1.506 173.163 174.600 0.115 0.000 1.346 55 S CA -0.922 57.288 58.200 0.017 0.000 1.018 55 S CB 1.388 64.573 63.200 -0.025 0.000 0.899 55 S HN -0.120 nan 8.310 nan 0.000 0.542 56 P HA -0.107 nan 4.420 nan 0.000 0.216 56 P C 1.033 178.417 177.300 0.140 0.000 1.150 56 P CA 1.352 64.558 63.100 0.177 0.000 0.843 56 P CB -0.005 31.759 31.700 0.106 0.000 0.787 57 E N -1.433 118.815 120.200 0.081 0.000 2.051 57 E HA -0.127 4.223 4.350 0.000 0.000 0.192 57 E C 2.009 178.546 176.600 -0.106 0.000 0.991 57 E CA 1.226 57.658 56.400 0.055 0.000 0.799 57 E CB -0.776 28.960 29.700 0.059 0.000 0.748 57 E HN 0.127 nan 8.360 nan 0.000 0.449 58 M N 0.073 119.582 119.600 -0.152 0.000 2.175 58 M HA -0.101 4.379 4.480 0.000 0.000 0.264 58 M C 1.974 178.154 176.300 -0.199 0.000 1.063 58 M CA 1.501 56.659 55.300 -0.236 0.000 1.119 58 M CB -0.904 31.516 32.600 -0.300 0.000 1.377 58 M HN 0.247 nan 8.290 nan 0.000 0.415 59 H N -0.615 118.419 119.070 -0.061 0.000 2.321 59 H HA -0.159 4.397 4.556 0.000 0.000 0.300 59 H C 1.732 177.066 175.328 0.010 0.000 1.087 59 H CA 2.018 58.048 56.048 -0.029 0.000 1.319 59 H CB -0.480 29.296 29.762 0.023 0.000 1.379 59 H HN 0.399 nan 8.280 nan 0.000 0.501 60 D N 0.102 120.598 120.400 0.160 0.000 2.144 60 D HA -0.159 4.481 4.640 0.000 0.000 0.200 60 D C 2.184 178.543 176.300 0.098 0.000 0.978 60 D CA 0.487 54.582 54.000 0.159 0.000 0.833 60 D CB -0.337 40.595 40.800 0.220 0.000 0.961 60 D HN 0.142 nan 8.370 nan 0.000 0.470 61 F N 1.200 120.994 119.950 -0.261 0.000 2.102 61 F HA -0.058 4.469 4.527 0.000 0.000 0.298 61 F C 2.326 177.963 175.800 -0.273 0.000 1.105 61 F CA 1.529 59.283 58.000 -0.410 0.000 1.239 61 F CB -0.134 38.507 39.000 -0.599 0.000 0.991 61 F HN -0.150 nan 8.300 nan 0.000 0.474 62 R N -1.016 119.354 120.500 -0.217 0.000 2.096 62 R HA -0.201 4.139 4.340 0.000 0.000 0.235 62 R C 2.434 178.545 176.300 -0.316 0.000 1.127 62 R CA 1.314 57.100 56.100 -0.523 0.000 0.968 62 R CB -0.924 28.783 30.300 -0.989 0.000 0.861 62 R HN 0.467 nan 8.270 nan 0.000 0.440 63 H N 0.137 119.125 119.070 -0.137 0.000 2.352 63 H HA -0.092 4.465 4.556 0.000 0.000 0.299 63 H C 1.919 177.313 175.328 0.110 0.000 1.097 63 H CA 1.831 57.967 56.048 0.146 0.000 1.311 63 H CB -0.049 29.835 29.762 0.203 0.000 1.377 63 H HN 0.301 nan 8.280 nan 0.000 0.504 64 G N -0.305 108.478 108.800 -0.028 0.000 2.442 64 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 64 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 64 G C 1.632 176.363 174.900 -0.281 0.000 1.141 64 G CA 0.658 45.635 45.100 -0.204 0.000 0.763 64 G HN 0.386 nan 8.290 nan 0.000 0.554 65 F N -0.957 118.911 119.950 -0.138 0.000 2.186 65 F HA 0.039 4.566 4.527 0.000 0.000 0.299 65 F C 2.549 178.446 175.800 0.161 0.000 1.090 65 F CA 0.328 58.313 58.000 -0.025 0.000 1.307 65 F CB -0.089 38.886 39.000 -0.041 0.000 1.019 65 F HN 0.061 nan 8.300 nan 0.000 0.489 66 W N 0.467 121.922 121.300 0.258 0.000 2.338 66 W HA -0.200 4.460 4.660 0.000 0.000 0.304 66 W C 2.298 178.802 176.519 -0.025 0.000 1.212 66 W CA 0.881 58.278 57.345 0.086 0.000 1.264 66 W CB -1.005 28.452 29.460 -0.005 0.000 1.142 66 W HN -0.029 nan 8.180 nan 0.000 0.512 67 I N -0.447 120.200 120.570 0.129 0.000 2.179 67 I HA -0.272 3.898 4.170 0.000 0.000 0.242 67 I C 2.370 178.534 176.117 0.078 0.000 1.088 67 I CA 1.155 62.488 61.300 0.055 0.000 1.357 67 I CB -1.697 36.319 38.000 0.026 0.000 1.051 67 I HN -0.054 nan 8.210 nan 0.000 0.409 68 L N 0.935 122.207 121.223 0.081 0.000 2.012 68 L HA -0.190 4.150 4.340 0.000 0.000 0.210 68 L C 2.453 179.398 176.870 0.124 0.000 1.073 68 L CA 1.783 56.676 54.840 0.090 0.000 0.748 68 L CB -0.503 41.620 42.059 0.107 0.000 0.891 68 L HN 0.089 nan 8.230 nan 0.000 0.431 69 I N -0.920 119.754 120.570 0.173 0.000 2.208 69 I HA -0.283 3.887 4.170 0.000 0.000 0.245 69 I C 2.448 178.651 176.117 0.143 0.000 1.097 69 I CA 1.473 62.866 61.300 0.155 0.000 1.363 69 I CB -1.053 37.057 38.000 0.183 0.000 1.051 69 I HN 0.423 nan 8.210 nan 0.000 0.413 70 G N -0.160 108.724 108.800 0.139 0.000 2.418 70 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 70 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 70 G C 1.570 176.537 174.900 0.113 0.000 1.158 70 G CA 0.493 45.678 45.100 0.142 0.000 0.771 70 G HN 0.426 nan 8.290 nan 0.000 0.545 71 Q N -0.336 119.512 119.800 0.079 0.000 2.123 71 Q HA 0.091 4.431 4.340 0.000 0.000 0.199 71 Q C 2.590 178.622 176.000 0.052 0.000 0.966 71 Q CA 0.657 56.489 55.803 0.048 0.000 0.845 71 Q CB -0.116 28.644 28.738 0.037 0.000 0.907 71 Q HN 0.518 nan 8.270 nan 0.000 0.439 72 I N 0.165 120.782 120.570 0.077 0.000 2.226 72 I HA -0.317 3.853 4.170 0.000 0.000 0.245 72 I C 2.553 178.722 176.117 0.087 0.000 1.100 72 I CA 1.325 62.667 61.300 0.071 0.000 1.374 72 I CB -0.509 37.534 38.000 0.072 0.000 1.057 72 I HN 0.377 nan 8.210 nan 0.000 0.413 73 H N 0.792 119.861 119.070 -0.002 0.000 2.289 73 H HA -0.294 4.262 4.556 0.000 0.000 0.296 73 H C 1.914 177.242 175.328 -0.001 0.000 1.091 73 H CA 2.386 58.417 56.048 -0.029 0.000 1.274 73 H CB 0.003 29.766 29.762 0.001 0.000 1.364 73 H HN 0.326 nan 8.280 nan 0.000 0.490 74 D N -0.097 120.214 120.400 -0.148 0.000 2.097 74 D HA -0.099 4.541 4.640 0.000 0.000 0.195 74 D C 2.368 178.658 176.300 -0.016 0.000 0.989 74 D CA 1.534 55.455 54.000 -0.132 0.000 0.827 74 D CB -0.320 40.418 40.800 -0.102 0.000 0.966 74 D HN 0.500 nan 8.370 nan 0.000 0.456 75 A N 0.004 122.822 122.820 -0.003 0.000 1.940 75 A HA -0.138 4.182 4.320 0.000 0.000 0.219 75 A C 2.134 179.725 177.584 0.011 0.000 1.176 75 A CA 1.335 53.378 52.037 0.011 0.000 0.631 75 A CB -0.881 18.128 19.000 0.015 0.000 0.814 75 A HN 0.404 nan 8.150 nan 0.000 0.446 76 L N -0.967 120.252 121.223 -0.007 0.000 2.093 76 L HA -0.146 4.195 4.340 0.000 0.000 0.208 76 L C 2.339 179.185 176.870 -0.039 0.000 1.085 76 L CA 2.024 56.844 54.840 -0.033 0.000 0.755 76 L CB -0.722 41.302 42.059 -0.059 0.000 0.904 76 L HN 0.494 nan 8.230 nan 0.000 0.435 77 H N -0.356 118.718 119.070 0.007 0.000 2.319 77 H HA -0.145 4.411 4.556 0.000 0.000 0.299 77 H C 2.338 177.659 175.328 -0.011 0.000 1.092 77 H CA 2.200 58.244 56.048 -0.007 0.000 1.302 77 H CB -0.365 29.368 29.762 -0.048 0.000 1.373 77 H HN 0.344 nan 8.280 nan 0.000 0.497 78 L N 0.071 121.359 121.223 0.108 0.000 2.042 78 L HA -0.197 4.143 4.340 0.000 0.000 0.210 78 L C 2.913 179.806 176.870 0.039 0.000 1.076 78 L CA 1.145 56.017 54.840 0.053 0.000 0.749 78 L CB -0.529 41.547 42.059 0.030 0.000 0.893 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 A N 0.006 122.845 122.820 0.031 0.000 1.933 79 A HA -0.196 4.124 4.320 0.000 0.000 0.218 79 A C 2.015 179.613 177.584 0.024 0.000 1.175 79 A CA 1.826 53.875 52.037 0.021 0.000 0.628 79 A CB -0.535 18.472 19.000 0.013 0.000 0.814 79 A HN 0.439 nan 8.150 nan 0.000 0.444 80 N N 0.204 118.924 118.700 0.033 0.000 2.309 80 N HA -0.106 4.634 4.740 0.000 0.000 0.182 80 N C 1.291 176.826 175.510 0.042 0.000 1.018 80 N CA 1.294 54.367 53.050 0.038 0.000 0.876 80 N CB -0.346 38.174 38.487 0.055 0.000 0.972 80 N HN 0.673 nan 8.380 nan 0.000 0.434 81 E N -0.431 119.797 120.200 0.047 0.000 2.511 81 E HA 0.104 4.454 4.350 0.000 0.000 0.196 81 E C 0.811 177.424 176.600 0.022 0.000 1.066 81 E CA 0.258 56.678 56.400 0.034 0.000 0.871 81 E CB -0.010 29.709 29.700 0.032 0.000 0.863 81 E HN 0.384 nan 8.360 nan 0.000 0.520 82 G N 2.038 110.850 108.800 0.021 0.000 2.143 82 G HA2 -0.334 3.626 3.960 0.000 0.000 0.249 82 G HA3 -0.334 3.626 3.960 0.000 0.000 0.249 82 G C 0.128 175.036 174.900 0.013 0.000 0.981 82 G CA 0.083 45.191 45.100 0.015 0.000 0.665 82 G HN 0.198 nan 8.290 nan 0.000 0.528 83 K N 1.111 121.520 120.400 0.014 0.000 2.187 83 K HA 0.456 4.776 4.320 0.000 0.000 0.242 83 K C 1.733 178.340 176.600 0.011 0.000 1.179 83 K CA -0.262 56.032 56.287 0.011 0.000 1.097 83 K CB 0.989 33.495 32.500 0.011 0.000 1.634 83 K HN 0.133 nan 8.250 nan 0.000 0.335 84 V N 1.934 121.854 119.914 0.010 0.000 2.255 84 V HA -0.315 3.805 4.120 0.000 0.000 0.247 84 V C 2.185 178.285 176.094 0.009 0.000 1.051 84 V CA 1.626 63.932 62.300 0.010 0.000 1.018 84 V CB -0.247 31.581 31.823 0.009 0.000 0.641 84 V HN 0.632 nan 8.190 nan 0.000 0.445 85 K N -0.071 120.334 120.400 0.008 0.000 2.057 85 K HA -0.217 4.103 4.320 0.000 0.000 0.207 85 K C 2.142 178.746 176.600 0.007 0.000 1.049 85 K CA 1.725 58.016 56.287 0.007 0.000 0.931 85 K CB -0.320 32.184 32.500 0.006 0.000 0.714 85 K HN 0.509 nan 8.250 nan 0.000 0.440 86 E N 0.731 120.936 120.200 0.007 0.000 2.110 86 E HA -0.126 4.224 4.350 0.000 0.000 0.193 86 E C 1.911 178.516 176.600 0.008 0.000 0.988 86 E CA 1.290 57.694 56.400 0.006 0.000 0.804 86 E CB -0.214 29.489 29.700 0.005 0.000 0.745 86 E HN 0.335 nan 8.360 nan 0.000 0.458 87 A N 0.655 123.481 122.820 0.011 0.000 1.898 87 A HA -0.230 4.090 4.320 0.000 0.000 0.216 87 A C 2.053 179.644 177.584 0.012 0.000 1.181 87 A CA 1.389 53.433 52.037 0.012 0.000 0.620 87 A CB -0.410 18.598 19.000 0.014 0.000 0.819 87 A HN 0.187 nan 8.150 nan 0.000 0.442 88 Q N -0.592 119.215 119.800 0.011 0.000 2.084 88 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 88 Q C 2.419 178.425 176.000 0.011 0.000 0.978 88 Q CA 1.361 57.171 55.803 0.011 0.000 0.844 88 Q CB -0.380 28.364 28.738 0.011 0.000 0.898 88 Q HN 0.686 nan 8.270 nan 0.000 0.426 89 A N 1.108 123.933 122.820 0.009 0.000 1.902 89 A HA -0.125 4.195 4.320 0.000 0.000 0.217 89 A C 2.306 179.895 177.584 0.008 0.000 1.181 89 A CA 1.563 53.605 52.037 0.008 0.000 0.623 89 A CB -0.788 18.216 19.000 0.006 0.000 0.818 89 A HN 0.400 nan 8.150 nan 0.000 0.443 90 A N -0.102 122.723 122.820 0.008 0.000 1.902 90 A HA 0.132 4.452 4.320 0.000 0.000 0.217 90 A C 2.491 180.082 177.584 0.012 0.000 1.181 90 A CA 2.143 54.185 52.037 0.008 0.000 0.623 90 A CB -0.988 18.017 19.000 0.008 0.000 0.818 90 A HN 1.074 nan 8.150 nan 0.000 0.443 91 A N -0.674 122.154 122.820 0.014 0.000 1.933 91 A HA -0.119 4.201 4.320 0.000 0.000 0.218 91 A C 1.931 179.525 177.584 0.016 0.000 1.175 91 A CA 1.693 53.740 52.037 0.017 0.000 0.628 91 A CB -0.388 18.624 19.000 0.019 0.000 0.814 91 A HN 0.421 nan 8.150 nan 0.000 0.444 92 E N 0.029 120.237 120.200 0.014 0.000 2.077 92 E HA -0.204 4.146 4.350 0.000 0.000 0.193 92 E C 2.080 178.687 176.600 0.011 0.000 0.989 92 E CA 1.203 57.611 56.400 0.013 0.000 0.800 92 E CB -0.435 29.272 29.700 0.011 0.000 0.746 92 E HN 0.744 nan 8.360 nan 0.000 0.452 93 Q N -0.010 119.795 119.800 0.009 0.000 2.291 93 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 93 Q C 2.336 178.340 176.000 0.006 0.000 0.976 93 Q CA 0.456 56.263 55.803 0.007 0.000 0.875 93 Q CB -0.064 28.678 28.738 0.006 0.000 0.927 93 Q HN 0.282 nan 8.270 nan 0.000 0.450 94 L N 0.402 121.630 121.223 0.009 0.000 2.127 94 L HA -0.235 4.105 4.340 0.000 0.000 0.211 94 L C 2.260 179.127 176.870 -0.006 0.000 1.089 94 L CA 1.211 56.055 54.840 0.007 0.000 0.757 94 L CB -0.276 41.793 42.059 0.017 0.000 0.899 94 L HN 0.130 nan 8.230 nan 0.000 0.434 95 K N -0.708 119.692 120.400 0.000 0.000 2.103 95 K HA -0.203 4.117 4.320 0.000 0.000 0.207 95 K C 2.189 178.778 176.600 -0.019 0.000 1.048 95 K CA 1.623 57.908 56.287 -0.003 0.000 0.930 95 K CB -0.380 32.127 32.500 0.012 0.000 0.716 95 K HN 0.422 nan 8.250 nan 0.000 0.444 96 C N 0.408 119.700 119.300 -0.014 0.000 2.401 96 C HA -0.128 4.332 4.460 0.000 0.000 0.276 96 C C 2.750 177.716 174.990 -0.040 0.000 1.233 96 C CA 1.250 60.257 59.018 -0.018 0.000 1.753 96 C CB -0.995 26.740 27.740 -0.007 0.000 2.029 96 C HN 0.540 nan 8.230 nan 0.000 0.478 97 T N 0.043 114.568 114.554 -0.048 0.000 2.770 97 T HA -0.143 4.207 4.350 0.000 0.000 0.263 97 T C 1.844 176.446 174.700 -0.163 0.000 1.039 97 T CA 1.739 63.791 62.100 -0.080 0.000 1.142 97 T CB -0.527 68.306 68.868 -0.058 0.000 0.868 97 T HN 0.626 nan 8.240 nan 0.000 0.435 98 C N 2.212 121.407 119.300 -0.174 0.000 2.367 98 C HA -0.156 4.304 4.460 0.000 0.000 0.276 98 C C 2.664 177.377 174.990 -0.461 0.000 1.195 98 C CA 0.902 59.718 59.018 -0.337 0.000 1.756 98 C CB -1.626 26.016 27.740 -0.164 0.000 2.046 98 C HN 0.651 nan 8.230 nan 0.000 0.453 99 N N 1.267 119.860 118.700 -0.179 0.000 2.166 99 N HA -0.090 4.650 4.740 0.000 0.000 0.186 99 N C 1.889 177.362 175.510 -0.062 0.000 1.019 99 N CA 1.205 54.220 53.050 -0.058 0.000 0.856 99 N CB -0.255 38.233 38.487 0.002 0.000 0.993 99 N HN 0.571 nan 8.380 nan 0.000 0.426 100 A N 0.591 123.360 122.820 -0.085 0.000 1.902 100 A HA -0.192 4.128 4.320 0.000 0.000 0.217 100 A C 2.520 180.060 177.584 -0.073 0.000 1.181 100 A CA 1.216 53.214 52.037 -0.064 0.000 0.623 100 A CB -1.149 17.822 19.000 -0.049 0.000 0.818 100 A HN 0.561 nan 8.150 nan 0.000 0.443 101 C N -0.772 118.457 119.300 -0.118 0.000 2.466 101 C HA -0.056 4.404 4.460 0.000 0.000 0.278 101 C C 2.530 177.571 174.990 0.085 0.000 1.288 101 C CA 1.271 60.269 59.018 -0.034 0.000 1.722 101 C CB -1.621 26.002 27.740 -0.195 0.000 2.017 101 C HN 0.745 nan 8.230 nan 0.000 0.488 102 H N -0.355 118.737 119.070 0.037 0.000 2.319 102 H HA -0.217 4.339 4.556 0.000 0.000 0.299 102 H C 2.303 177.635 175.328 0.006 0.000 1.092 102 H CA 1.969 58.047 56.048 0.048 0.000 1.302 102 H CB -0.199 29.583 29.762 0.034 0.000 1.373 102 H HN 0.529 nan 8.280 nan 0.000 0.497 103 Q N 1.045 120.897 119.800 0.086 0.000 2.181 103 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 103 Q C 1.809 177.757 176.000 -0.087 0.000 0.980 103 Q CA 1.516 57.319 55.803 0.001 0.000 0.862 103 Q CB 0.234 28.961 28.738 -0.019 0.000 0.905 103 Q HN 0.342 nan 8.270 nan 0.000 0.429 104 K N -1.574 118.706 120.400 -0.200 0.000 2.128 104 K HA -0.028 4.293 4.320 0.000 0.000 0.202 104 K C 0.943 177.204 176.600 -0.565 0.000 1.050 104 K CA 1.022 56.993 56.287 -0.527 0.000 0.966 104 K CB 0.327 32.272 32.500 -0.925 0.000 0.759 104 K HN 0.318 nan 8.250 nan 0.000 0.454 105 Y N -0.562 119.799 120.300 0.102 0.000 2.432 105 Y HA 0.216 4.766 4.550 0.000 0.000 0.252 105 Y C 1.103 177.064 175.900 0.101 0.000 1.097 105 Y CA -0.697 57.468 58.100 0.108 0.000 1.250 105 Y CB 0.780 39.365 38.460 0.209 0.000 1.245 105 Y HN -0.160 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.636 120.500 0.227 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.185 56.100 0.142 0.000 0.921 106 R CB 0.000 30.355 30.300 0.092 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535