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_E 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 D N 0.667 121.050 120.400 -0.028 0.000 2.383 2 D HA 0.321 4.962 4.640 0.000 0.000 0.248 2 D C 1.196 177.486 176.300 -0.017 0.000 1.170 2 D CA -0.219 53.763 54.000 -0.030 0.000 0.977 2 D CB 0.355 41.141 40.800 -0.024 0.000 1.120 2 D HN 0.476 nan 8.370 nan 0.000 0.481 3 L N -0.250 120.969 121.223 -0.007 0.000 2.012 3 L HA -0.209 4.131 4.340 0.000 0.000 0.210 3 L C 2.244 179.145 176.870 0.052 0.000 1.073 3 L CA 2.101 56.961 54.840 0.034 0.000 0.748 3 L CB -0.412 41.690 42.059 0.072 0.000 0.891 3 L HN 0.707 nan 8.230 nan 0.000 0.431 4 E N -0.225 119.995 120.200 0.034 0.000 2.058 4 E HA -0.285 4.066 4.350 0.000 0.000 0.194 4 E C 1.717 178.333 176.600 0.027 0.000 0.997 4 E CA 1.895 58.313 56.400 0.030 0.000 0.801 4 E CB 0.069 29.777 29.700 0.014 0.000 0.746 4 E HN 0.454 nan 8.360 nan 0.000 0.450 5 D N 0.013 120.422 120.400 0.016 0.000 2.117 5 D HA -0.122 4.519 4.640 0.000 0.000 0.198 5 D C 1.677 177.989 176.300 0.020 0.000 0.982 5 D CA 0.666 54.675 54.000 0.014 0.000 0.828 5 D CB -0.332 40.470 40.800 0.005 0.000 0.967 5 D HN 0.206 nan 8.370 nan 0.000 0.464 6 N N 0.233 118.946 118.700 0.021 0.000 2.166 6 N HA -0.090 4.650 4.740 0.000 0.000 0.186 6 N C 1.829 177.374 175.510 0.057 0.000 1.019 6 N CA 0.670 53.736 53.050 0.027 0.000 0.856 6 N CB -0.142 38.346 38.487 0.002 0.000 0.993 6 N HN 0.202 nan 8.380 nan 0.000 0.426 7 M N 1.108 120.755 119.600 0.079 0.000 2.159 7 M HA -0.055 4.425 4.480 0.000 0.000 0.263 7 M C 1.734 178.077 176.300 0.072 0.000 1.063 7 M CA 1.069 56.431 55.300 0.103 0.000 1.110 7 M CB -0.817 31.854 32.600 0.119 0.000 1.374 7 M HN 0.099 nan 8.290 nan 0.000 0.411 8 E N 0.069 120.298 120.200 0.047 0.000 2.058 8 E HA -0.165 4.185 4.350 0.000 0.000 0.194 8 E C 2.069 178.690 176.600 0.034 0.000 0.997 8 E CA 2.171 58.592 56.400 0.034 0.000 0.801 8 E CB -0.539 29.174 29.700 0.022 0.000 0.746 8 E HN 0.631 nan 8.360 nan 0.000 0.450 9 T N -0.347 114.227 114.554 0.034 0.000 2.821 9 T HA -0.070 4.280 4.350 0.000 0.000 0.267 9 T C 2.252 176.974 174.700 0.037 0.000 1.046 9 T CA 0.725 62.843 62.100 0.030 0.000 1.139 9 T CB -0.410 68.473 68.868 0.024 0.000 0.871 9 T HN 0.039 nan 8.240 nan 0.000 0.454 10 L N 1.327 122.580 121.223 0.050 0.000 2.012 10 L HA -0.078 4.262 4.340 0.000 0.000 0.210 10 L C 2.966 179.868 176.870 0.053 0.000 1.073 10 L CA 1.979 56.854 54.840 0.058 0.000 0.748 10 L CB -0.838 41.270 42.059 0.082 0.000 0.891 10 L HN 0.365 nan 8.230 nan 0.000 0.431 11 N N -0.040 118.695 118.700 0.057 0.000 2.084 11 N HA -0.207 4.533 4.740 0.000 0.000 0.190 11 N C 1.500 177.031 175.510 0.036 0.000 1.030 11 N CA 1.610 54.690 53.050 0.051 0.000 0.849 11 N CB -0.037 38.481 38.487 0.051 0.000 1.012 11 N HN 0.168 nan 8.380 nan 0.000 0.423 12 D N -0.264 120.154 120.400 0.030 0.000 2.104 12 D HA -0.122 4.518 4.640 0.000 0.000 0.194 12 D C 1.425 177.738 176.300 0.021 0.000 0.994 12 D CA 1.174 55.188 54.000 0.023 0.000 0.830 12 D CB -0.588 40.223 40.800 0.020 0.000 0.959 12 D HN 0.443 nan 8.370 nan 0.000 0.452 13 N N -0.352 118.362 118.700 0.023 0.000 2.300 13 N HA -0.048 4.692 4.740 0.000 0.000 0.179 13 N C 1.559 177.081 175.510 0.020 0.000 1.016 13 N CA 0.032 53.094 53.050 0.021 0.000 0.876 13 N CB -0.001 38.498 38.487 0.021 0.000 0.979 13 N HN -0.007 nan 8.380 nan 0.000 0.432 14 L N 1.576 122.814 121.223 0.024 0.000 2.042 14 L HA -0.133 4.207 4.340 0.000 0.000 0.210 14 L C 1.667 178.548 176.870 0.019 0.000 1.076 14 L CA 1.788 56.642 54.840 0.022 0.000 0.749 14 L CB -0.325 41.750 42.059 0.027 0.000 0.893 14 L HN 0.017 nan 8.230 nan 0.000 0.432 15 K N -1.546 118.866 120.400 0.020 0.000 2.097 15 K HA -0.127 4.193 4.320 0.000 0.000 0.206 15 K C 1.955 178.563 176.600 0.014 0.000 1.049 15 K CA 1.415 57.712 56.287 0.016 0.000 0.933 15 K CB -0.308 32.202 32.500 0.016 0.000 0.717 15 K HN 0.189 nan 8.250 nan 0.000 0.442 16 V N 1.602 121.524 119.914 0.014 0.000 2.287 16 V HA -0.276 3.844 4.120 0.000 0.000 0.248 16 V C 2.093 178.194 176.094 0.011 0.000 1.053 16 V CA 1.787 64.094 62.300 0.012 0.000 1.027 16 V CB -0.400 31.430 31.823 0.012 0.000 0.646 16 V HN 0.271 nan 8.190 nan 0.000 0.447 17 I N -0.297 120.280 120.570 0.012 0.000 2.179 17 I HA -0.261 3.909 4.170 0.000 0.000 0.242 17 I C 2.499 178.622 176.117 0.010 0.000 1.088 17 I CA 1.684 62.991 61.300 0.011 0.000 1.357 17 I CB -0.459 37.548 38.000 0.012 0.000 1.051 17 I HN 0.332 nan 8.210 nan 0.000 0.409 18 E N 0.753 120.959 120.200 0.011 0.000 2.130 18 E HA -0.251 4.099 4.350 0.000 0.000 0.196 18 E C 1.804 178.409 176.600 0.009 0.000 0.998 18 E CA 1.331 57.737 56.400 0.010 0.000 0.806 18 E CB 0.015 29.721 29.700 0.011 0.000 0.738 18 E HN 0.374 nan 8.360 nan 0.000 0.459 19 K N -0.203 120.202 120.400 0.009 0.000 2.374 19 K HA 0.219 4.539 4.320 0.000 0.000 0.196 19 K C -0.068 176.537 176.600 0.007 0.000 1.023 19 K CA -0.182 56.109 56.287 0.008 0.000 1.103 19 K CB 0.936 33.440 32.500 0.008 0.000 0.848 19 K HN 0.006 nan 8.250 nan 0.000 0.528 20 A N 1.119 123.944 122.820 0.008 0.000 2.445 20 A HA 0.013 4.333 4.320 0.000 0.000 0.242 20 A C 0.349 177.937 177.584 0.007 0.000 1.075 20 A CA -0.010 52.032 52.037 0.007 0.000 0.777 20 A CB 0.301 19.306 19.000 0.008 0.000 1.013 20 A HN 0.133 nan 8.150 nan 0.000 0.493 21 D N -0.181 120.223 120.400 0.006 0.000 2.324 21 D HA 0.029 4.669 4.640 0.000 0.000 0.212 21 D C -0.034 176.270 176.300 0.006 0.000 0.984 21 D CA 1.009 55.013 54.000 0.006 0.000 0.885 21 D CB 0.224 41.027 40.800 0.005 0.000 0.996 21 D HN 0.810 nan 8.370 nan 0.000 0.505 22 N N -1.518 117.185 118.700 0.007 0.000 2.571 22 N HA 0.413 5.153 4.740 0.000 0.000 0.273 22 N C 0.313 175.828 175.510 0.008 0.000 1.340 22 N CA -0.497 52.557 53.050 0.007 0.000 0.789 22 N CB 1.276 39.767 38.487 0.006 0.000 1.514 22 N HN -0.229 nan 8.380 nan 0.000 0.499 23 A N 0.191 123.016 122.820 0.009 0.000 1.933 23 A HA 0.066 4.386 4.320 0.000 0.000 0.218 23 A C 2.097 179.686 177.584 0.009 0.000 1.175 23 A CA 1.963 54.006 52.037 0.010 0.000 0.628 23 A CB -1.535 17.472 19.000 0.012 0.000 0.814 23 A HN 0.879 nan 8.150 nan 0.000 0.444 24 A N -0.659 122.166 122.820 0.008 0.000 1.908 24 A HA -0.246 4.074 4.320 0.000 0.000 0.218 24 A C 2.124 179.712 177.584 0.007 0.000 1.181 24 A CA 1.802 53.844 52.037 0.007 0.000 0.627 24 A CB -0.570 18.434 19.000 0.006 0.000 0.818 24 A HN 0.654 nan 8.150 nan 0.000 0.445 25 Q N -0.671 119.134 119.800 0.007 0.000 2.084 25 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 25 Q C 2.164 178.168 176.000 0.008 0.000 0.978 25 Q CA 1.673 57.480 55.803 0.007 0.000 0.844 25 Q CB -0.311 28.432 28.738 0.007 0.000 0.898 25 Q HN 0.501 nan 8.270 nan 0.000 0.426 26 V N 1.323 121.242 119.914 0.008 0.000 2.295 26 V HA -0.274 3.847 4.120 0.000 0.000 0.246 26 V C 2.029 178.128 176.094 0.008 0.000 1.049 26 V CA 1.796 64.102 62.300 0.009 0.000 1.024 26 V CB -0.476 31.353 31.823 0.010 0.000 0.648 26 V HN 0.309 nan 8.190 nan 0.000 0.447 27 K N 0.096 120.500 120.400 0.007 0.000 2.032 27 K HA -0.271 4.049 4.320 0.000 0.000 0.209 27 K C 1.974 178.576 176.600 0.002 0.000 1.048 27 K CA 2.091 58.380 56.287 0.004 0.000 0.927 27 K CB -0.410 32.092 32.500 0.004 0.000 0.712 27 K HN 0.550 nan 8.250 nan 0.000 0.441 28 D N 0.558 120.960 120.400 0.004 0.000 2.104 28 D HA -0.160 4.480 4.640 0.000 0.000 0.194 28 D C 1.826 178.129 176.300 0.006 0.000 0.994 28 D CA 1.565 55.568 54.000 0.004 0.000 0.830 28 D CB 0.016 40.819 40.800 0.005 0.000 0.959 28 D HN 0.203 nan 8.370 nan 0.000 0.452 29 A N 0.023 122.848 122.820 0.008 0.000 1.902 29 A HA -0.089 4.231 4.320 0.000 0.000 0.217 29 A C 2.420 180.011 177.584 0.011 0.000 1.181 29 A CA 1.182 53.225 52.037 0.010 0.000 0.623 29 A CB -0.922 18.084 19.000 0.012 0.000 0.818 29 A HN 0.381 nan 8.150 nan 0.000 0.443 30 L N -0.548 120.681 121.223 0.010 0.000 2.083 30 L HA -0.164 4.177 4.340 0.000 0.000 0.209 30 L C 2.783 179.657 176.870 0.007 0.000 1.083 30 L CA 1.699 56.545 54.840 0.010 0.000 0.752 30 L CB -0.799 41.264 42.059 0.007 0.000 0.899 30 L HN 0.379 nan 8.230 nan 0.000 0.433 31 T N -0.630 113.925 114.554 0.002 0.000 2.708 31 T HA -0.210 4.140 4.350 0.000 0.000 0.266 31 T C 1.907 176.609 174.700 0.004 0.000 1.037 31 T CA 1.318 63.417 62.100 -0.002 0.000 1.146 31 T CB -0.112 68.753 68.868 -0.005 0.000 0.865 31 T HN 0.261 nan 8.240 nan 0.000 0.435 32 K N 0.694 121.099 120.400 0.008 0.000 2.057 32 K HA 0.044 4.364 4.320 0.000 0.000 0.207 32 K C 2.430 179.040 176.600 0.017 0.000 1.049 32 K CA 1.258 57.552 56.287 0.011 0.000 0.931 32 K CB -0.247 32.260 32.500 0.012 0.000 0.714 32 K HN 0.323 nan 8.250 nan 0.000 0.440 33 M N 0.194 119.806 119.600 0.020 0.000 2.117 33 M HA -0.175 4.305 4.480 0.000 0.000 0.262 33 M C 2.445 178.763 176.300 0.031 0.000 1.065 33 M CA 1.654 56.971 55.300 0.029 0.000 1.114 33 M CB -0.431 32.187 32.600 0.030 0.000 1.361 33 M HN 0.232 nan 8.290 nan 0.000 0.408 34 A N 0.523 123.358 122.820 0.025 0.000 1.908 34 A HA -0.100 4.220 4.320 0.000 0.000 0.218 34 A C 2.386 179.983 177.584 0.022 0.000 1.181 34 A CA 2.082 54.134 52.037 0.024 0.000 0.627 34 A CB -0.967 18.038 19.000 0.009 0.000 0.818 34 A HN 0.512 nan 8.150 nan 0.000 0.445 35 A N -0.245 122.585 122.820 0.016 0.000 1.902 35 A HA 0.166 4.486 4.320 0.000 0.000 0.217 35 A C 2.521 180.118 177.584 0.022 0.000 1.181 35 A CA 2.146 54.194 52.037 0.018 0.000 0.623 35 A CB -1.037 17.971 19.000 0.014 0.000 0.818 35 A HN 1.070 nan 8.150 nan 0.000 0.443 36 A N -0.115 122.716 122.820 0.018 0.000 1.877 36 A HA 0.161 4.481 4.320 0.000 0.000 0.216 36 A C 2.524 180.099 177.584 -0.015 0.000 1.186 36 A CA 2.139 54.181 52.037 0.010 0.000 0.620 36 A CB -1.076 17.938 19.000 0.022 0.000 0.822 36 A HN 1.072 nan 8.150 nan 0.000 0.443 37 A N -0.086 122.736 122.820 0.004 0.000 1.908 37 A HA 0.119 4.439 4.320 0.000 0.000 0.218 37 A C 2.519 180.051 177.584 -0.087 0.000 1.181 37 A CA 2.254 54.276 52.037 -0.027 0.000 0.627 37 A CB -1.070 17.973 19.000 0.071 0.000 0.818 37 A HN 1.094 nan 8.150 nan 0.000 0.445 38 A N -0.293 122.540 122.820 0.022 0.000 1.902 38 A HA -0.212 4.108 4.320 0.000 0.000 0.217 38 A C 1.860 179.589 177.584 0.241 0.000 1.181 38 A CA 2.207 54.310 52.037 0.110 0.000 0.623 38 A CB -0.702 18.343 19.000 0.074 0.000 0.818 38 A HN 0.531 nan 8.150 nan 0.000 0.443 39 D N -0.612 119.852 120.400 0.107 0.000 2.224 39 D HA 0.079 4.719 4.640 0.000 0.000 0.205 39 D C 1.826 178.072 176.300 -0.089 0.000 0.965 39 D CA 1.164 55.209 54.000 0.075 0.000 0.852 39 D CB -0.118 40.694 40.800 0.021 0.000 0.947 39 D HN 0.346 nan 8.370 nan 0.000 0.494 40 A N -0.250 122.435 122.820 -0.225 0.000 2.167 40 A HA 0.015 4.335 4.320 0.000 0.000 0.214 40 A C 1.835 178.981 177.584 -0.730 0.000 1.151 40 A CA 0.788 52.549 52.037 -0.459 0.000 0.735 40 A CB -1.250 17.430 19.000 -0.532 0.000 0.802 40 A HN 0.621 nan 8.150 nan 0.000 0.467 41 W N 1.945 122.835 121.300 -0.683 0.000 2.321 41 W HA -0.274 4.386 4.660 0.000 0.000 0.306 41 W C 1.683 178.058 176.519 -0.240 0.000 1.217 41 W CA 2.072 59.045 57.345 -0.621 0.000 1.257 41 W CB -0.834 28.472 29.460 -0.257 0.000 1.145 41 W HN 0.339 nan 8.180 nan 0.000 0.509 42 S N 0.378 115.255 115.700 -1.372 0.000 2.593 42 S HA 0.476 4.946 4.470 0.000 0.000 0.217 42 S C 1.003 175.325 174.600 -0.464 0.000 0.966 42 S CA -0.007 57.506 58.200 -1.146 0.000 0.914 42 S CB -0.815 61.494 63.200 -1.486 0.000 0.776 42 S HN 0.487 nan 8.310 nan 0.000 0.523 43 A N 1.815 124.457 122.820 -0.297 0.000 2.407 43 A HA 0.533 4.853 4.320 0.000 0.000 0.248 43 A C 0.273 177.832 177.584 -0.041 0.000 1.082 43 A CA -0.205 51.761 52.037 -0.120 0.000 0.785 43 A CB 0.076 19.052 19.000 -0.041 0.000 1.020 43 A HN 0.292 nan 8.150 nan 0.000 0.489 44 T N 5.099 119.582 114.554 -0.119 0.000 2.743 44 T HA 0.520 4.870 4.350 0.000 0.000 0.292 44 T C -2.386 172.169 174.700 -0.243 0.000 0.972 44 T CA -0.735 61.239 62.100 -0.210 0.000 0.967 44 T CB 0.908 69.684 68.868 -0.153 0.000 0.926 44 T HN 0.611 nan 8.240 nan 0.000 0.459 45 P HA 0.255 nan 4.420 nan 0.000 0.274 45 P C -2.207 174.978 177.300 -0.192 0.000 1.231 45 P CA -1.660 61.253 63.100 -0.311 0.000 0.790 45 P CB 0.664 32.036 31.700 -0.547 0.000 0.951 46 P HA -0.153 nan 4.420 nan 0.000 0.216 46 P C 1.316 178.583 177.300 -0.056 0.000 1.154 46 P CA 1.927 64.990 63.100 -0.062 0.000 0.865 46 P CB -0.033 31.649 31.700 -0.031 0.000 0.789 47 K N -1.014 119.360 120.400 -0.043 0.000 2.439 47 K HA 0.029 4.349 4.320 0.000 0.000 0.197 47 K C 1.243 177.829 176.600 -0.023 0.000 1.041 47 K CA 0.650 56.931 56.287 -0.010 0.000 0.970 47 K CB -0.221 32.304 32.500 0.041 0.000 0.773 47 K HN 0.219 nan 8.250 nan 0.000 0.479 48 L N -0.095 121.070 121.223 -0.096 0.000 2.910 48 L HA 0.122 4.462 4.340 0.000 0.000 0.252 48 L C 1.093 177.901 176.870 -0.104 0.000 1.195 48 L CA -0.046 54.728 54.840 -0.110 0.000 1.003 48 L CB 0.254 42.175 42.059 -0.229 0.000 1.328 48 L HN 0.093 nan 8.230 nan 0.000 0.540 49 E N 1.072 121.221 120.200 -0.084 0.000 2.118 49 E HA -0.247 4.103 4.350 0.000 0.000 0.195 49 E C 1.346 177.919 176.600 -0.045 0.000 0.992 49 E CA 1.653 58.013 56.400 -0.067 0.000 0.804 49 E CB 0.115 29.783 29.700 -0.052 0.000 0.741 49 E HN 0.550 nan 8.360 nan 0.000 0.458 50 D N 0.087 120.467 120.400 -0.032 0.000 2.355 50 D HA -0.052 4.588 4.640 0.000 0.000 0.218 50 D C 0.402 176.694 176.300 -0.014 0.000 1.004 50 D CA 0.404 54.393 54.000 -0.019 0.000 0.880 50 D CB 0.212 41.006 40.800 -0.011 0.000 0.911 50 D HN -0.146 nan 8.370 nan 0.000 0.528 51 K N 0.630 121.018 120.400 -0.020 0.000 2.098 51 K HA 0.269 4.589 4.320 0.000 0.000 0.258 51 K C -0.141 176.454 176.600 -0.009 0.000 0.973 51 K CA -0.592 55.690 56.287 -0.008 0.000 0.898 51 K CB 1.868 34.366 32.500 -0.003 0.000 1.057 51 K HN -0.006 nan 8.250 nan 0.000 0.447 52 S N 1.562 117.266 115.700 0.007 0.000 2.576 52 S HA 0.163 4.633 4.470 0.000 0.000 0.276 52 S C -1.698 172.915 174.600 0.022 0.000 1.339 52 S CA -1.180 57.028 58.200 0.013 0.000 1.039 52 S CB 0.476 63.690 63.200 0.022 0.000 0.902 52 S HN 0.226 nan 8.310 nan 0.000 0.516 53 P HA -0.004 nan 4.420 nan 0.000 0.226 53 P C 0.337 177.688 177.300 0.086 0.000 1.146 53 P CA 0.796 63.924 63.100 0.047 0.000 0.773 53 P CB 0.108 31.834 31.700 0.044 0.000 0.772 54 D N -1.356 119.090 120.400 0.077 0.000 2.398 54 D HA 0.036 4.676 4.640 0.000 0.000 0.210 54 D C 0.103 176.456 176.300 0.089 0.000 1.094 54 D CA 0.186 54.242 54.000 0.093 0.000 0.839 54 D CB 0.249 41.091 40.800 0.069 0.000 0.963 54 D HN 0.133 nan 8.370 nan 0.000 0.506 55 S N 0.533 116.281 115.700 0.079 0.000 2.568 55 S HA 0.129 4.599 4.470 0.000 0.000 0.282 55 S C -1.671 172.994 174.600 0.108 0.000 1.338 55 S CA -0.916 57.328 58.200 0.073 0.000 1.045 55 S CB 1.389 64.624 63.200 0.058 0.000 0.873 55 S HN -0.111 nan 8.310 nan 0.000 0.516 56 P HA -0.138 nan 4.420 nan 0.000 0.217 56 P C 1.020 178.429 177.300 0.181 0.000 1.148 56 P CA 1.316 64.480 63.100 0.106 0.000 0.828 56 P CB 0.003 31.739 31.700 0.061 0.000 0.783 57 E N -1.295 119.003 120.200 0.162 0.000 2.038 57 E HA -0.160 4.190 4.350 0.000 0.000 0.195 57 E C 1.999 178.673 176.600 0.122 0.000 1.000 57 E CA 1.335 57.856 56.400 0.202 0.000 0.803 57 E CB -0.852 28.941 29.700 0.155 0.000 0.750 57 E HN 0.147 nan 8.360 nan 0.000 0.448 58 M N -0.319 119.338 119.600 0.096 0.000 2.200 58 M HA -0.082 4.398 4.480 0.000 0.000 0.265 58 M C 2.249 178.670 176.300 0.203 0.000 1.066 58 M CA 1.540 56.897 55.300 0.095 0.000 1.127 58 M CB -0.923 31.721 32.600 0.074 0.000 1.379 58 M HN 0.268 nan 8.290 nan 0.000 0.420 59 H N -0.017 119.140 119.070 0.145 0.000 2.321 59 H HA -0.180 4.376 4.556 0.000 0.000 0.300 59 H C 1.790 177.236 175.328 0.197 0.000 1.087 59 H CA 2.434 58.594 56.048 0.187 0.000 1.319 59 H CB -0.012 29.841 29.762 0.152 0.000 1.379 59 H HN 0.309 nan 8.280 nan 0.000 0.501 60 D N -0.724 119.856 120.400 0.300 0.000 2.117 60 D HA -0.185 4.455 4.640 0.000 0.000 0.198 60 D C 2.003 178.392 176.300 0.148 0.000 0.982 60 D CA 1.019 55.172 54.000 0.256 0.000 0.828 60 D CB -0.439 40.564 40.800 0.338 0.000 0.967 60 D HN 0.393 nan 8.370 nan 0.000 0.464 61 F N 1.323 121.161 119.950 -0.186 0.000 2.069 61 F HA -0.092 4.435 4.527 0.000 0.000 0.298 61 F C 2.324 177.963 175.800 -0.268 0.000 1.113 61 F CA 1.576 59.318 58.000 -0.430 0.000 1.214 61 F CB -0.154 38.486 39.000 -0.600 0.000 0.978 61 F HN -0.140 nan 8.300 nan 0.000 0.474 62 R N -1.021 119.414 120.500 -0.109 0.000 2.096 62 R HA -0.204 4.136 4.340 0.000 0.000 0.235 62 R C 2.466 178.338 176.300 -0.714 0.000 1.127 62 R CA 1.303 57.224 56.100 -0.298 0.000 0.968 62 R CB -0.987 29.333 30.300 0.034 0.000 0.861 62 R HN 0.491 nan 8.270 nan 0.000 0.440 63 H N 0.283 119.110 119.070 -0.404 0.000 2.319 63 H HA -0.124 4.432 4.556 0.000 0.000 0.297 63 H C 1.921 177.073 175.328 -0.293 0.000 1.097 63 H CA 1.954 57.870 56.048 -0.221 0.000 1.285 63 H CB -0.139 29.582 29.762 -0.069 0.000 1.368 63 H HN 0.298 nan 8.280 nan 0.000 0.495 64 G N -0.234 108.344 108.800 -0.370 0.000 2.469 64 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 64 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 64 G C 1.668 176.203 174.900 -0.609 0.000 1.136 64 G CA 0.784 45.595 45.100 -0.481 0.000 0.759 64 G HN 0.419 nan 8.290 nan 0.000 0.562 65 F N -0.464 119.106 119.950 -0.633 0.000 2.186 65 F HA 0.011 4.538 4.527 0.000 0.000 0.299 65 F C 2.524 178.081 175.800 -0.405 0.000 1.090 65 F CA 0.699 58.341 58.000 -0.597 0.000 1.307 65 F CB -0.247 38.276 39.000 -0.796 0.000 1.019 65 F HN 0.220 nan 8.300 nan 0.000 0.489 66 W N 0.260 121.547 121.300 -0.022 0.000 2.402 66 W HA -0.069 4.591 4.660 0.000 0.000 0.286 66 W C 2.110 178.551 176.519 -0.131 0.000 1.221 66 W CA 0.134 57.426 57.345 -0.089 0.000 1.257 66 W CB -0.672 28.708 29.460 -0.132 0.000 1.120 66 W HN -0.030 nan 8.180 nan 0.000 0.551 67 I N 0.118 120.636 120.570 -0.088 0.000 2.142 67 I HA -0.305 3.865 4.170 0.000 0.000 0.240 67 I C 2.444 178.541 176.117 -0.033 0.000 1.078 67 I CA 1.176 62.419 61.300 -0.094 0.000 1.343 67 I CB -0.805 37.094 38.000 -0.169 0.000 1.046 67 I HN -0.029 nan 8.210 nan 0.000 0.405 68 L N 0.801 121.990 121.223 -0.056 0.000 2.042 68 L HA -0.214 4.126 4.340 0.000 0.000 0.210 68 L C 2.353 179.255 176.870 0.054 0.000 1.076 68 L CA 1.859 56.692 54.840 -0.011 0.000 0.749 68 L CB -0.330 41.718 42.059 -0.018 0.000 0.893 68 L HN 0.124 nan 8.230 nan 0.000 0.432 69 I N -0.994 119.637 120.570 0.102 0.000 2.226 69 I HA -0.246 3.924 4.170 0.000 0.000 0.245 69 I C 2.451 178.651 176.117 0.138 0.000 1.100 69 I CA 1.339 62.717 61.300 0.131 0.000 1.374 69 I CB -1.009 37.106 38.000 0.191 0.000 1.057 69 I HN 0.415 nan 8.210 nan 0.000 0.413 70 G N -0.159 108.723 108.800 0.136 0.000 2.440 70 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 70 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 70 G C 1.573 176.521 174.900 0.080 0.000 1.154 70 G CA 0.524 45.709 45.100 0.141 0.000 0.767 70 G HN 0.397 nan 8.290 nan 0.000 0.552 71 Q N -0.372 119.455 119.800 0.045 0.000 2.079 71 Q HA 0.030 4.370 4.340 0.000 0.000 0.200 71 Q C 2.628 178.644 176.000 0.027 0.000 0.974 71 Q CA 0.868 56.681 55.803 0.017 0.000 0.840 71 Q CB -0.160 28.580 28.738 0.003 0.000 0.898 71 Q HN 0.544 nan 8.270 nan 0.000 0.430 72 I N -0.067 120.535 120.570 0.052 0.000 2.226 72 I HA -0.331 3.839 4.170 0.000 0.000 0.245 72 I C 2.514 178.674 176.117 0.072 0.000 1.100 72 I CA 1.394 62.725 61.300 0.052 0.000 1.374 72 I CB -0.513 37.519 38.000 0.054 0.000 1.057 72 I HN 0.378 nan 8.210 nan 0.000 0.413 73 H N 0.693 119.753 119.070 -0.018 0.000 2.289 73 H HA -0.295 4.261 4.556 0.000 0.000 0.296 73 H C 1.889 177.189 175.328 -0.046 0.000 1.091 73 H CA 2.344 58.358 56.048 -0.056 0.000 1.274 73 H CB 0.002 29.754 29.762 -0.017 0.000 1.364 73 H HN 0.317 nan 8.280 nan 0.000 0.490 74 D N -0.080 120.241 120.400 -0.132 0.000 2.117 74 D HA -0.074 4.566 4.640 0.000 0.000 0.198 74 D C 2.378 178.685 176.300 0.012 0.000 0.982 74 D CA 1.445 55.386 54.000 -0.097 0.000 0.828 74 D CB -0.325 40.409 40.800 -0.111 0.000 0.967 74 D HN 0.512 nan 8.370 nan 0.000 0.464 75 A N 0.062 122.885 122.820 0.005 0.000 1.940 75 A HA -0.145 4.175 4.320 0.000 0.000 0.219 75 A C 2.119 179.715 177.584 0.019 0.000 1.176 75 A CA 1.329 53.375 52.037 0.015 0.000 0.631 75 A CB -0.855 18.152 19.000 0.012 0.000 0.814 75 A HN 0.397 nan 8.150 nan 0.000 0.446 76 L N -0.966 120.256 121.223 -0.001 0.000 2.093 76 L HA -0.143 4.197 4.340 0.000 0.000 0.208 76 L C 2.324 179.184 176.870 -0.017 0.000 1.085 76 L CA 2.059 56.884 54.840 -0.026 0.000 0.755 76 L CB -0.748 41.274 42.059 -0.062 0.000 0.904 76 L HN 0.492 nan 8.230 nan 0.000 0.435 77 H N -0.208 118.887 119.070 0.041 0.000 2.289 77 H HA -0.166 4.390 4.556 0.000 0.000 0.296 77 H C 2.346 177.679 175.328 0.009 0.000 1.091 77 H CA 2.285 58.349 56.048 0.026 0.000 1.274 77 H CB -0.475 29.290 29.762 0.004 0.000 1.364 77 H HN 0.348 nan 8.280 nan 0.000 0.490 78 L N 0.087 121.389 121.223 0.131 0.000 2.042 78 L HA -0.196 4.144 4.340 0.000 0.000 0.210 78 L C 2.929 179.828 176.870 0.048 0.000 1.076 78 L CA 1.111 55.990 54.840 0.066 0.000 0.749 78 L CB -0.543 41.540 42.059 0.040 0.000 0.893 78 L HN 0.223 nan 8.230 nan 0.000 0.432 79 A N 0.129 122.973 122.820 0.041 0.000 1.902 79 A HA -0.220 4.100 4.320 0.000 0.000 0.217 79 A C 2.049 179.652 177.584 0.031 0.000 1.181 79 A CA 1.952 54.006 52.037 0.028 0.000 0.623 79 A CB -0.594 18.417 19.000 0.018 0.000 0.818 79 A HN 0.450 nan 8.150 nan 0.000 0.443 80 N N 0.199 118.924 118.700 0.043 0.000 2.223 80 N HA -0.133 4.607 4.740 0.000 0.000 0.185 80 N C 1.357 176.896 175.510 0.048 0.000 1.016 80 N CA 1.419 54.497 53.050 0.048 0.000 0.863 80 N CB -0.392 38.139 38.487 0.073 0.000 0.983 80 N HN 0.680 nan 8.380 nan 0.000 0.429 81 E N -0.367 119.864 120.200 0.052 0.000 2.511 81 E HA 0.078 4.428 4.350 0.000 0.000 0.196 81 E C 0.821 177.436 176.600 0.025 0.000 1.066 81 E CA 0.274 56.696 56.400 0.037 0.000 0.871 81 E CB -0.021 29.700 29.700 0.035 0.000 0.863 81 E HN 0.402 nan 8.360 nan 0.000 0.520 82 G N 2.129 110.944 108.800 0.024 0.000 2.148 82 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 82 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 82 G C 0.164 175.073 174.900 0.015 0.000 0.981 82 G CA 0.084 45.195 45.100 0.017 0.000 0.670 82 G HN 0.189 nan 8.290 nan 0.000 0.528 83 K N 1.066 121.477 120.400 0.017 0.000 2.187 83 K HA 0.437 4.757 4.320 0.000 0.000 0.242 83 K C 1.771 178.379 176.600 0.013 0.000 1.179 83 K CA -0.255 56.040 56.287 0.014 0.000 1.097 83 K CB 0.842 33.350 32.500 0.014 0.000 1.634 83 K HN 0.144 nan 8.250 nan 0.000 0.335 84 V N 1.970 121.890 119.914 0.011 0.000 2.233 84 V HA -0.327 3.793 4.120 0.000 0.000 0.247 84 V C 2.175 178.274 176.094 0.009 0.000 1.050 84 V CA 1.662 63.968 62.300 0.010 0.000 1.010 84 V CB -0.226 31.603 31.823 0.009 0.000 0.637 84 V HN 0.632 nan 8.190 nan 0.000 0.444 85 K N -0.015 120.389 120.400 0.008 0.000 2.063 85 K HA -0.225 4.095 4.320 0.000 0.000 0.208 85 K C 2.076 178.679 176.600 0.006 0.000 1.048 85 K CA 1.805 58.096 56.287 0.006 0.000 0.928 85 K CB -0.394 32.109 32.500 0.005 0.000 0.713 85 K HN 0.592 nan 8.250 nan 0.000 0.442 86 E N 0.580 120.784 120.200 0.007 0.000 2.106 86 E HA -0.127 4.223 4.350 0.000 0.000 0.192 86 E C 2.038 178.643 176.600 0.008 0.000 0.984 86 E CA 1.055 57.459 56.400 0.007 0.000 0.806 86 E CB -0.094 29.610 29.700 0.007 0.000 0.750 86 E HN 0.329 nan 8.360 nan 0.000 0.458 87 A N 1.027 123.854 122.820 0.011 0.000 1.898 87 A HA -0.234 4.086 4.320 0.000 0.000 0.216 87 A C 2.040 179.630 177.584 0.010 0.000 1.181 87 A CA 1.273 53.318 52.037 0.013 0.000 0.620 87 A CB -0.378 18.632 19.000 0.016 0.000 0.819 87 A HN 0.159 nan 8.150 nan 0.000 0.442 88 Q N -0.509 119.296 119.800 0.009 0.000 2.084 88 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 88 Q C 2.425 178.428 176.000 0.006 0.000 0.978 88 Q CA 1.432 57.240 55.803 0.008 0.000 0.844 88 Q CB -0.415 28.328 28.738 0.007 0.000 0.898 88 Q HN 0.684 nan 8.270 nan 0.000 0.426 89 A N 1.180 124.003 122.820 0.005 0.000 1.902 89 A HA -0.157 4.163 4.320 0.000 0.000 0.217 89 A C 2.320 179.905 177.584 0.002 0.000 1.181 89 A CA 1.665 53.704 52.037 0.003 0.000 0.623 89 A CB -0.863 18.138 19.000 0.002 0.000 0.818 89 A HN 0.409 nan 8.150 nan 0.000 0.443 90 A N -0.159 122.663 122.820 0.003 0.000 1.902 90 A HA 0.139 4.459 4.320 0.000 0.000 0.217 90 A C 2.508 180.093 177.584 0.002 0.000 1.181 90 A CA 2.170 54.208 52.037 0.002 0.000 0.623 90 A CB -1.030 17.972 19.000 0.003 0.000 0.818 90 A HN 1.098 nan 8.150 nan 0.000 0.443 91 A N -0.424 122.398 122.820 0.005 0.000 1.933 91 A HA -0.150 4.171 4.320 0.000 0.000 0.218 91 A C 1.954 179.540 177.584 0.004 0.000 1.175 91 A CA 2.111 54.151 52.037 0.006 0.000 0.628 91 A CB -0.466 18.540 19.000 0.009 0.000 0.814 91 A HN 0.557 nan 8.150 nan 0.000 0.444 92 E N 0.152 120.354 120.200 0.003 0.000 2.110 92 E HA -0.208 4.142 4.350 0.000 0.000 0.193 92 E C 2.063 178.661 176.600 -0.003 0.000 0.988 92 E CA 1.713 58.114 56.400 0.002 0.000 0.804 92 E CB -0.318 29.384 29.700 0.003 0.000 0.745 92 E HN 0.722 nan 8.360 nan 0.000 0.458 93 Q N -0.563 119.234 119.800 -0.004 0.000 2.291 93 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 93 Q C 1.943 177.935 176.000 -0.014 0.000 0.970 93 Q CA 0.643 56.442 55.803 -0.008 0.000 0.876 93 Q CB -0.044 28.690 28.738 -0.007 0.000 0.935 93 Q HN 0.243 nan 8.270 nan 0.000 0.455 94 L N 1.052 122.268 121.223 -0.013 0.000 2.079 94 L HA -0.217 4.123 4.340 0.000 0.000 0.210 94 L C 1.864 178.713 176.870 -0.035 0.000 1.081 94 L CA 1.751 56.579 54.840 -0.020 0.000 0.752 94 L CB -0.189 41.864 42.059 -0.009 0.000 0.896 94 L HN 0.049 nan 8.230 nan 0.000 0.433 95 K N -1.717 118.669 120.400 -0.025 0.000 2.113 95 K HA -0.228 4.092 4.320 0.000 0.000 0.208 95 K C 2.189 178.761 176.600 -0.047 0.000 1.047 95 K CA 1.593 57.863 56.287 -0.029 0.000 0.928 95 K CB -0.513 31.983 32.500 -0.008 0.000 0.716 95 K HN 0.410 nan 8.250 nan 0.000 0.446 96 C N 0.434 119.711 119.300 -0.039 0.000 2.413 96 C HA -0.139 4.321 4.460 0.000 0.000 0.276 96 C C 2.728 177.677 174.990 -0.069 0.000 1.248 96 C CA 1.334 60.328 59.018 -0.041 0.000 1.742 96 C CB -0.873 26.851 27.740 -0.026 0.000 2.017 96 C HN 0.559 nan 8.230 nan 0.000 0.481 97 T N -0.211 114.293 114.554 -0.084 0.000 2.737 97 T HA -0.160 4.190 4.350 0.000 0.000 0.265 97 T C 1.804 176.380 174.700 -0.207 0.000 1.038 97 T CA 1.759 63.784 62.100 -0.125 0.000 1.144 97 T CB -0.520 68.279 68.868 -0.115 0.000 0.866 97 T HN 0.630 nan 8.240 nan 0.000 0.434 98 C N 2.145 121.315 119.300 -0.218 0.000 2.367 98 C HA -0.163 4.297 4.460 0.000 0.000 0.276 98 C C 2.661 177.333 174.990 -0.530 0.000 1.195 98 C CA 0.909 59.698 59.018 -0.382 0.000 1.756 98 C CB -1.630 25.985 27.740 -0.208 0.000 2.046 98 C HN 0.651 nan 8.230 nan 0.000 0.453 99 N N 1.168 119.726 118.700 -0.237 0.000 2.166 99 N HA -0.091 4.649 4.740 0.000 0.000 0.186 99 N C 1.869 177.321 175.510 -0.098 0.000 1.019 99 N CA 1.187 54.171 53.050 -0.110 0.000 0.856 99 N CB -0.241 38.228 38.487 -0.029 0.000 0.993 99 N HN 0.579 nan 8.380 nan 0.000 0.426 100 A N 0.507 123.258 122.820 -0.114 0.000 1.898 100 A HA -0.169 4.151 4.320 0.000 0.000 0.216 100 A C 2.503 180.042 177.584 -0.075 0.000 1.181 100 A CA 1.063 53.053 52.037 -0.078 0.000 0.620 100 A CB -1.071 17.891 19.000 -0.064 0.000 0.819 100 A HN 0.546 nan 8.150 nan 0.000 0.442 101 C N -0.748 118.477 119.300 -0.126 0.000 2.466 101 C HA -0.048 4.412 4.460 0.000 0.000 0.278 101 C C 2.541 177.603 174.990 0.120 0.000 1.288 101 C CA 1.257 60.265 59.018 -0.017 0.000 1.722 101 C CB -1.580 26.041 27.740 -0.199 0.000 2.017 101 C HN 0.748 nan 8.230 nan 0.000 0.488 102 H N -0.651 118.443 119.070 0.040 0.000 2.352 102 H HA -0.161 4.395 4.556 0.000 0.000 0.299 102 H C 2.420 177.757 175.328 0.015 0.000 1.097 102 H CA 1.601 57.679 56.048 0.050 0.000 1.311 102 H CB -0.082 29.697 29.762 0.028 0.000 1.377 102 H HN 0.467 nan 8.280 nan 0.000 0.504 103 Q N 0.791 120.649 119.800 0.096 0.000 2.181 103 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 103 Q C 2.104 178.068 176.000 -0.060 0.000 0.980 103 Q CA 1.320 57.131 55.803 0.014 0.000 0.862 103 Q CB -0.007 28.723 28.738 -0.013 0.000 0.905 103 Q HN 0.454 nan 8.270 nan 0.000 0.429 104 K N -1.231 119.080 120.400 -0.148 0.000 2.202 104 K HA -0.037 4.283 4.320 0.000 0.000 0.201 104 K C 0.909 177.222 176.600 -0.478 0.000 1.051 104 K CA 0.632 56.666 56.287 -0.421 0.000 0.977 104 K CB 0.345 32.423 32.500 -0.703 0.000 0.792 104 K HN 0.125 nan 8.250 nan 0.000 0.469 105 Y N -0.624 119.737 120.300 0.101 0.000 2.499 105 Y HA 0.270 4.820 4.550 0.000 0.000 0.253 105 Y C 0.843 176.794 175.900 0.085 0.000 1.105 105 Y CA -0.819 57.341 58.100 0.101 0.000 1.240 105 Y CB 0.750 39.330 38.460 0.200 0.000 1.289 105 Y HN -0.126 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.629 120.500 0.215 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.174 56.100 0.123 0.000 0.921 106 R CB 0.000 30.337 30.300 0.061 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535