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_C 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 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N -0.073 120.330 120.400 0.004 0.000 2.384 2 D HA 0.557 5.197 4.640 0.000 0.000 0.250 2 D C 0.979 177.292 176.300 0.022 0.000 1.029 2 D CA -0.502 53.503 54.000 0.008 0.000 0.990 2 D CB 0.732 41.537 40.800 0.008 0.000 1.175 2 D HN 0.388 nan 8.370 nan 0.000 0.532 3 L N -0.350 120.896 121.223 0.037 0.000 2.012 3 L HA -0.199 4.141 4.340 0.000 0.000 0.210 3 L C 2.263 179.184 176.870 0.085 0.000 1.073 3 L CA 1.941 56.828 54.840 0.078 0.000 0.748 3 L CB -0.262 41.867 42.059 0.117 0.000 0.891 3 L HN 0.724 nan 8.230 nan 0.000 0.431 4 E N -0.028 120.209 120.200 0.062 0.000 2.058 4 E HA -0.296 4.054 4.350 0.000 0.000 0.194 4 E C 1.591 178.219 176.600 0.047 0.000 0.997 4 E CA 2.092 58.523 56.400 0.053 0.000 0.801 4 E CB 0.024 29.744 29.700 0.032 0.000 0.746 4 E HN 0.471 nan 8.360 nan 0.000 0.450 5 D N 0.136 120.557 120.400 0.035 0.000 2.117 5 D HA -0.119 4.521 4.640 0.000 0.000 0.198 5 D C 1.688 178.008 176.300 0.034 0.000 0.982 5 D CA 0.863 54.880 54.000 0.028 0.000 0.828 5 D CB -0.264 40.547 40.800 0.017 0.000 0.967 5 D HN 0.194 nan 8.370 nan 0.000 0.464 6 N N -0.020 118.703 118.700 0.038 0.000 2.166 6 N HA -0.101 4.639 4.740 0.000 0.000 0.186 6 N C 1.681 177.235 175.510 0.074 0.000 1.019 6 N CA 0.741 53.815 53.050 0.040 0.000 0.856 6 N CB -0.112 38.386 38.487 0.018 0.000 0.993 6 N HN 0.191 nan 8.380 nan 0.000 0.426 7 M N 1.132 120.792 119.600 0.101 0.000 2.175 7 M HA -0.036 4.444 4.480 0.000 0.000 0.264 7 M C 1.731 178.087 176.300 0.092 0.000 1.063 7 M CA 1.017 56.395 55.300 0.130 0.000 1.119 7 M CB -0.778 31.914 32.600 0.153 0.000 1.377 7 M HN 0.109 nan 8.290 nan 0.000 0.415 8 E N -0.314 119.925 120.200 0.064 0.000 2.058 8 E HA -0.178 4.172 4.350 0.000 0.000 0.194 8 E C 2.036 178.662 176.600 0.044 0.000 0.997 8 E CA 2.069 58.496 56.400 0.046 0.000 0.801 8 E CB -0.602 29.118 29.700 0.033 0.000 0.746 8 E HN 0.541 nan 8.360 nan 0.000 0.450 9 T N 0.648 115.227 114.554 0.042 0.000 2.821 9 T HA -0.080 4.271 4.350 0.000 0.000 0.267 9 T C 2.178 176.904 174.700 0.044 0.000 1.046 9 T CA 0.685 62.806 62.100 0.036 0.000 1.139 9 T CB -0.184 68.700 68.868 0.026 0.000 0.871 9 T HN 0.036 nan 8.240 nan 0.000 0.454 10 L N 1.084 122.344 121.223 0.062 0.000 2.012 10 L HA -0.082 4.258 4.340 0.000 0.000 0.210 10 L C 2.956 179.866 176.870 0.067 0.000 1.073 10 L CA 1.905 56.788 54.840 0.072 0.000 0.748 10 L CB -0.812 41.310 42.059 0.104 0.000 0.891 10 L HN 0.344 nan 8.230 nan 0.000 0.431 11 N N 0.203 118.946 118.700 0.071 0.000 2.106 11 N HA -0.187 4.553 4.740 0.000 0.000 0.188 11 N C 1.433 176.970 175.510 0.045 0.000 1.029 11 N CA 1.613 54.701 53.050 0.063 0.000 0.848 11 N CB -0.099 38.426 38.487 0.063 0.000 1.007 11 N HN 0.189 nan 8.380 nan 0.000 0.423 12 D N -0.442 119.981 120.400 0.038 0.000 2.104 12 D HA -0.098 4.542 4.640 0.000 0.000 0.194 12 D C 1.452 177.768 176.300 0.027 0.000 0.994 12 D CA 1.245 55.263 54.000 0.029 0.000 0.830 12 D CB -0.350 40.465 40.800 0.025 0.000 0.959 12 D HN 0.415 nan 8.370 nan 0.000 0.452 13 N N -0.653 118.064 118.700 0.029 0.000 2.300 13 N HA -0.032 4.709 4.740 0.000 0.000 0.179 13 N C 1.440 176.966 175.510 0.027 0.000 1.016 13 N CA 0.048 53.113 53.050 0.026 0.000 0.876 13 N CB 0.042 38.544 38.487 0.025 0.000 0.979 13 N HN 0.016 nan 8.380 nan 0.000 0.432 14 L N 1.607 122.850 121.223 0.033 0.000 2.042 14 L HA -0.134 4.206 4.340 0.000 0.000 0.210 14 L C 1.652 178.538 176.870 0.027 0.000 1.076 14 L CA 1.750 56.610 54.840 0.033 0.000 0.749 14 L CB -0.225 41.858 42.059 0.041 0.000 0.893 14 L HN 0.054 nan 8.230 nan 0.000 0.432 15 K N -1.451 118.965 120.400 0.027 0.000 2.097 15 K HA -0.100 4.220 4.320 0.000 0.000 0.205 15 K C 1.960 178.571 176.600 0.019 0.000 1.050 15 K CA 1.354 57.655 56.287 0.023 0.000 0.938 15 K CB -0.310 32.203 32.500 0.022 0.000 0.718 15 K HN 0.218 nan 8.250 nan 0.000 0.442 16 V N 2.008 121.933 119.914 0.019 0.000 2.332 16 V HA -0.265 3.855 4.120 0.000 0.000 0.248 16 V C 2.193 178.296 176.094 0.015 0.000 1.055 16 V CA 1.689 63.998 62.300 0.016 0.000 1.038 16 V CB -0.402 31.430 31.823 0.015 0.000 0.651 16 V HN 0.261 nan 8.190 nan 0.000 0.450 17 I N -0.236 120.344 120.570 0.017 0.000 2.179 17 I HA -0.269 3.901 4.170 0.000 0.000 0.242 17 I C 2.532 178.658 176.117 0.015 0.000 1.088 17 I CA 1.745 63.054 61.300 0.016 0.000 1.357 17 I CB -0.466 37.545 38.000 0.018 0.000 1.051 17 I HN 0.362 nan 8.210 nan 0.000 0.409 18 E N 0.782 120.991 120.200 0.016 0.000 2.130 18 E HA -0.245 4.105 4.350 0.000 0.000 0.196 18 E C 1.749 178.356 176.600 0.013 0.000 0.998 18 E CA 1.228 57.637 56.400 0.015 0.000 0.806 18 E CB -0.025 29.685 29.700 0.016 0.000 0.738 18 E HN 0.472 nan 8.360 nan 0.000 0.459 19 K N -0.018 120.390 120.400 0.013 0.000 2.374 19 K HA 0.231 4.551 4.320 0.000 0.000 0.196 19 K C 0.179 176.785 176.600 0.010 0.000 1.023 19 K CA -0.227 56.067 56.287 0.011 0.000 1.103 19 K CB 0.946 33.453 32.500 0.011 0.000 0.848 19 K HN -0.023 nan 8.250 nan 0.000 0.528 20 A N 1.470 124.297 122.820 0.011 0.000 2.445 20 A HA -0.011 4.309 4.320 0.000 0.000 0.242 20 A C 0.431 178.020 177.584 0.009 0.000 1.075 20 A CA 0.048 52.091 52.037 0.010 0.000 0.777 20 A CB 0.308 19.314 19.000 0.011 0.000 1.013 20 A HN 0.075 nan 8.150 nan 0.000 0.493 21 D N -0.326 120.079 120.400 0.008 0.000 2.423 21 D HA 0.054 4.694 4.640 0.000 0.000 0.212 21 D C -0.027 176.278 176.300 0.008 0.000 1.060 21 D CA 0.692 54.697 54.000 0.007 0.000 0.872 21 D CB 0.155 40.959 40.800 0.007 0.000 1.012 21 D HN 0.791 nan 8.370 nan 0.000 0.503 22 N N -1.638 117.067 118.700 0.008 0.000 2.571 22 N HA 0.435 5.175 4.740 0.000 0.000 0.273 22 N C 0.412 175.927 175.510 0.009 0.000 1.340 22 N CA -0.274 52.781 53.050 0.008 0.000 0.789 22 N CB 1.111 39.602 38.487 0.007 0.000 1.514 22 N HN -0.227 nan 8.380 nan 0.000 0.499 23 A N 0.154 122.980 122.820 0.010 0.000 1.972 23 A HA 0.101 4.421 4.320 0.000 0.000 0.219 23 A C 2.076 179.666 177.584 0.010 0.000 1.169 23 A CA 1.889 53.933 52.037 0.011 0.000 0.635 23 A CB -1.509 17.499 19.000 0.012 0.000 0.810 23 A HN 0.886 nan 8.150 nan 0.000 0.446 24 A N -0.461 122.364 122.820 0.009 0.000 1.902 24 A HA -0.234 4.086 4.320 0.000 0.000 0.217 24 A C 2.111 179.699 177.584 0.007 0.000 1.181 24 A CA 1.739 53.781 52.037 0.008 0.000 0.623 24 A CB -0.558 18.447 19.000 0.007 0.000 0.818 24 A HN 0.664 nan 8.150 nan 0.000 0.443 25 Q N -0.491 119.313 119.800 0.008 0.000 2.084 25 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 25 Q C 2.134 178.139 176.000 0.009 0.000 0.978 25 Q CA 1.731 57.539 55.803 0.008 0.000 0.844 25 Q CB -0.380 28.363 28.738 0.008 0.000 0.898 25 Q HN 0.520 nan 8.270 nan 0.000 0.426 26 V N 1.335 121.255 119.914 0.010 0.000 2.358 26 V HA -0.251 3.870 4.120 0.000 0.000 0.246 26 V C 2.081 178.180 176.094 0.009 0.000 1.047 26 V CA 1.698 64.004 62.300 0.011 0.000 1.035 26 V CB -0.553 31.277 31.823 0.012 0.000 0.658 26 V HN 0.280 nan 8.190 nan 0.000 0.452 27 K N -0.042 120.363 120.400 0.008 0.000 2.032 27 K HA -0.251 4.069 4.320 0.000 0.000 0.209 27 K C 2.135 178.736 176.600 0.002 0.000 1.048 27 K CA 1.875 58.164 56.287 0.004 0.000 0.927 27 K CB -0.481 32.022 32.500 0.005 0.000 0.712 27 K HN 0.516 nan 8.250 nan 0.000 0.441 28 D N 0.475 120.878 120.400 0.004 0.000 2.117 28 D HA -0.152 4.488 4.640 0.000 0.000 0.197 28 D C 1.789 178.092 176.300 0.005 0.000 0.987 28 D CA 1.318 55.320 54.000 0.003 0.000 0.829 28 D CB 0.169 40.972 40.800 0.004 0.000 0.961 28 D HN 0.167 nan 8.370 nan 0.000 0.460 29 A N 0.874 123.699 122.820 0.008 0.000 1.902 29 A HA -0.106 4.214 4.320 0.000 0.000 0.217 29 A C 2.569 180.160 177.584 0.013 0.000 1.181 29 A CA 0.845 52.889 52.037 0.012 0.000 0.623 29 A CB -0.797 18.212 19.000 0.014 0.000 0.818 29 A HN 0.321 nan 8.150 nan 0.000 0.443 30 L N -0.675 120.555 121.223 0.011 0.000 2.093 30 L HA -0.146 4.195 4.340 0.000 0.000 0.208 30 L C 2.752 179.626 176.870 0.006 0.000 1.085 30 L CA 1.645 56.492 54.840 0.012 0.000 0.755 30 L CB -0.696 41.368 42.059 0.009 0.000 0.904 30 L HN 0.360 nan 8.230 nan 0.000 0.435 31 T N -0.601 113.952 114.554 -0.001 0.000 2.746 31 T HA -0.200 4.150 4.350 0.000 0.000 0.267 31 T C 1.916 176.614 174.700 -0.004 0.000 1.039 31 T CA 1.281 63.376 62.100 -0.007 0.000 1.142 31 T CB -0.058 68.803 68.868 -0.010 0.000 0.866 31 T HN 0.248 nan 8.240 nan 0.000 0.444 32 K N 0.682 121.083 120.400 0.002 0.000 2.057 32 K HA 0.067 4.388 4.320 0.000 0.000 0.207 32 K C 2.365 178.971 176.600 0.009 0.000 1.049 32 K CA 1.229 57.518 56.287 0.004 0.000 0.931 32 K CB -0.214 32.290 32.500 0.008 0.000 0.714 32 K HN 0.317 nan 8.250 nan 0.000 0.440 33 M N 0.172 119.783 119.600 0.017 0.000 2.117 33 M HA -0.157 4.323 4.480 0.000 0.000 0.262 33 M C 2.401 178.716 176.300 0.026 0.000 1.065 33 M CA 1.587 56.904 55.300 0.029 0.000 1.114 33 M CB -0.386 32.236 32.600 0.037 0.000 1.361 33 M HN 0.224 nan 8.290 nan 0.000 0.408 34 A N 0.651 123.480 122.820 0.016 0.000 1.883 34 A HA -0.142 4.179 4.320 0.000 0.000 0.217 34 A C 2.394 179.971 177.584 -0.011 0.000 1.186 34 A CA 2.210 54.251 52.037 0.007 0.000 0.624 34 A CB -1.040 17.956 19.000 -0.008 0.000 0.822 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 A N -0.376 122.434 122.820 -0.016 0.000 1.902 35 A HA 0.183 4.503 4.320 0.000 0.000 0.217 35 A C 2.521 180.087 177.584 -0.030 0.000 1.181 35 A CA 2.127 54.148 52.037 -0.026 0.000 0.623 35 A CB -1.028 17.959 19.000 -0.021 0.000 0.818 35 A HN 1.086 nan 8.150 nan 0.000 0.443 36 A N -0.091 122.720 122.820 -0.016 0.000 1.877 36 A HA 0.164 4.484 4.320 0.000 0.000 0.216 36 A C 2.521 180.074 177.584 -0.053 0.000 1.186 36 A CA 2.121 54.147 52.037 -0.018 0.000 0.620 36 A CB -1.068 17.939 19.000 0.012 0.000 0.822 36 A HN 1.061 nan 8.150 nan 0.000 0.443 37 A N -0.130 122.673 122.820 -0.029 0.000 1.902 37 A HA 0.132 4.453 4.320 0.000 0.000 0.217 37 A C 2.506 179.988 177.584 -0.170 0.000 1.181 37 A CA 2.204 54.205 52.037 -0.060 0.000 0.623 37 A CB -1.022 18.024 19.000 0.076 0.000 0.818 37 A HN 1.076 nan 8.150 nan 0.000 0.443 38 A N -0.358 122.408 122.820 -0.091 0.000 1.902 38 A HA -0.177 4.144 4.320 0.000 0.000 0.217 38 A C 1.848 179.374 177.584 -0.096 0.000 1.181 38 A CA 2.102 54.082 52.037 -0.095 0.000 0.623 38 A CB -0.643 18.304 19.000 -0.088 0.000 0.818 38 A HN 0.510 nan 8.150 nan 0.000 0.443 39 D N -0.415 119.926 120.400 -0.099 0.000 2.219 39 D HA 0.052 4.692 4.640 0.000 0.000 0.205 39 D C 1.860 178.086 176.300 -0.123 0.000 0.970 39 D CA 1.200 55.151 54.000 -0.081 0.000 0.851 39 D CB -0.118 40.647 40.800 -0.059 0.000 0.943 39 D HN 0.344 nan 8.370 nan 0.000 0.488 40 A N 0.165 122.827 122.820 -0.264 0.000 2.119 40 A HA -0.069 4.251 4.320 0.000 0.000 0.216 40 A C 1.994 179.214 177.584 -0.607 0.000 1.152 40 A CA 0.384 52.157 52.037 -0.439 0.000 0.708 40 A CB -1.191 17.416 19.000 -0.655 0.000 0.805 40 A HN 0.580 nan 8.150 nan 0.000 0.460 41 W N 2.006 122.900 121.300 -0.678 0.000 2.290 41 W HA -0.319 4.341 4.660 0.000 0.000 0.323 41 W C 1.752 178.125 176.519 -0.244 0.000 1.260 41 W CA 2.646 59.676 57.345 -0.524 0.000 1.266 41 W CB -0.462 28.786 29.460 -0.354 0.000 1.149 41 W HN 0.513 nan 8.180 nan 0.000 0.482 42 S N -0.191 115.452 115.700 -0.095 0.000 2.605 42 S HA 0.434 4.905 4.470 0.000 0.000 0.217 42 S C 0.571 175.131 174.600 -0.068 0.000 0.958 42 S CA 0.106 58.252 58.200 -0.090 0.000 0.919 42 S CB -0.379 62.872 63.200 0.086 0.000 0.780 42 S HN 0.333 nan 8.310 nan 0.000 0.507 43 A N 1.570 124.374 122.820 -0.028 0.000 2.407 43 A HA 0.549 4.869 4.320 0.000 0.000 0.248 43 A C 0.285 177.872 177.584 0.005 0.000 1.082 43 A CA -0.186 51.867 52.037 0.026 0.000 0.785 43 A CB 0.100 19.150 19.000 0.083 0.000 1.020 43 A HN 0.346 nan 8.150 nan 0.000 0.489 44 T N 4.944 119.438 114.554 -0.100 0.000 2.756 44 T HA 0.528 4.878 4.350 0.000 0.000 0.290 44 T C -2.437 172.098 174.700 -0.275 0.000 0.985 44 T CA -0.755 61.197 62.100 -0.248 0.000 0.955 44 T CB 1.012 69.767 68.868 -0.189 0.000 0.930 44 T HN 0.608 nan 8.240 nan 0.000 0.451 45 P HA 0.244 nan 4.420 nan 0.000 0.275 45 P C -2.229 174.942 177.300 -0.214 0.000 1.228 45 P CA -1.612 61.286 63.100 -0.338 0.000 0.786 45 P CB 0.663 32.032 31.700 -0.552 0.000 0.927 46 P HA -0.168 nan 4.420 nan 0.000 0.216 46 P C 1.276 178.533 177.300 -0.072 0.000 1.154 46 P CA 1.972 65.029 63.100 -0.072 0.000 0.865 46 P CB -0.070 31.608 31.700 -0.036 0.000 0.789 47 K N -0.981 119.382 120.400 -0.062 0.000 2.362 47 K HA 0.014 4.334 4.320 0.000 0.000 0.200 47 K C 1.237 177.805 176.600 -0.054 0.000 1.046 47 K CA 0.826 57.095 56.287 -0.029 0.000 0.952 47 K CB -0.210 32.309 32.500 0.033 0.000 0.753 47 K HN 0.287 nan 8.250 nan 0.000 0.466 48 L N -0.091 121.047 121.223 -0.141 0.000 2.910 48 L HA 0.154 4.495 4.340 0.000 0.000 0.252 48 L C 1.210 177.987 176.870 -0.155 0.000 1.195 48 L CA -0.104 54.634 54.840 -0.170 0.000 1.003 48 L CB 0.220 42.088 42.059 -0.320 0.000 1.328 48 L HN 0.032 nan 8.230 nan 0.000 0.540 49 E N 1.198 121.326 120.200 -0.119 0.000 2.153 49 E HA -0.221 4.129 4.350 0.000 0.000 0.194 49 E C 1.262 177.819 176.600 -0.072 0.000 0.988 49 E CA 1.543 57.886 56.400 -0.096 0.000 0.811 49 E CB 0.119 29.775 29.700 -0.072 0.000 0.746 49 E HN 0.570 nan 8.360 nan 0.000 0.466 50 D N 0.326 120.691 120.400 -0.058 0.000 2.349 50 D HA -0.055 4.585 4.640 0.000 0.000 0.224 50 D C 0.202 176.477 176.300 -0.041 0.000 1.029 50 D CA 0.367 54.343 54.000 -0.041 0.000 0.879 50 D CB 0.202 40.984 40.800 -0.028 0.000 0.906 50 D HN -0.109 nan 8.370 nan 0.000 0.528 51 K N 1.145 121.510 120.400 -0.058 0.000 2.098 51 K HA 0.283 4.603 4.320 0.000 0.000 0.258 51 K C 0.464 177.028 176.600 -0.060 0.000 0.973 51 K CA -0.639 55.617 56.287 -0.052 0.000 0.898 51 K CB 1.565 34.028 32.500 -0.062 0.000 1.057 51 K HN 0.106 nan 8.250 nan 0.000 0.447 52 S N 0.676 116.352 115.700 -0.040 0.000 2.572 52 S HA 0.143 4.613 4.470 0.000 0.000 0.279 52 S C -1.773 172.787 174.600 -0.067 0.000 1.341 52 S CA -0.795 57.382 58.200 -0.039 0.000 1.043 52 S CB 0.678 63.872 63.200 -0.010 0.000 0.887 52 S HN 0.273 nan 8.310 nan 0.000 0.516 53 P HA -0.014 nan 4.420 nan 0.000 0.225 53 P C 0.180 177.381 177.300 -0.165 0.000 1.148 53 P CA 0.960 63.986 63.100 -0.123 0.000 0.779 53 P CB -0.013 31.633 31.700 -0.090 0.000 0.780 54 D N -1.903 118.455 120.400 -0.069 0.000 2.369 54 D HA 0.052 4.692 4.640 0.000 0.000 0.211 54 D C 0.566 176.960 176.300 0.157 0.000 1.077 54 D CA 0.220 54.237 54.000 0.029 0.000 0.842 54 D CB 0.083 40.949 40.800 0.109 0.000 0.947 54 D HN 0.071 nan 8.370 nan 0.000 0.509 55 S N 1.503 117.240 115.700 0.062 0.000 2.579 55 S HA 0.075 4.545 4.470 0.000 0.000 0.275 55 S C -1.421 173.298 174.600 0.199 0.000 1.345 55 S CA -1.145 57.113 58.200 0.098 0.000 1.031 55 S CB 1.510 64.722 63.200 0.021 0.000 0.892 55 S HN -0.195 nan 8.310 nan 0.000 0.529 56 P HA -0.112 nan 4.420 nan 0.000 0.217 56 P C 0.911 178.300 177.300 0.148 0.000 1.151 56 P CA 1.270 64.464 63.100 0.157 0.000 0.849 56 P CB 0.107 31.862 31.700 0.092 0.000 0.787 57 E N -1.606 118.651 120.200 0.096 0.000 2.051 57 E HA -0.139 4.212 4.350 0.000 0.000 0.192 57 E C 1.974 178.520 176.600 -0.090 0.000 0.991 57 E CA 1.248 57.680 56.400 0.054 0.000 0.799 57 E CB -0.715 29.008 29.700 0.038 0.000 0.748 57 E HN 0.110 nan 8.360 nan 0.000 0.449 58 M N -0.086 119.455 119.600 -0.099 0.000 2.175 58 M HA -0.093 4.387 4.480 0.000 0.000 0.264 58 M C 1.937 178.156 176.300 -0.134 0.000 1.063 58 M CA 1.516 56.715 55.300 -0.167 0.000 1.119 58 M CB -0.846 31.622 32.600 -0.221 0.000 1.377 58 M HN 0.246 nan 8.290 nan 0.000 0.415 59 H N -0.837 118.226 119.070 -0.012 0.000 2.353 59 H HA -0.144 4.412 4.556 0.000 0.000 0.300 59 H C 1.653 177.023 175.328 0.070 0.000 1.090 59 H CA 1.888 57.958 56.048 0.037 0.000 1.327 59 H CB -0.278 29.533 29.762 0.081 0.000 1.383 59 H HN 0.373 nan 8.280 nan 0.000 0.508 60 D N 0.094 120.607 120.400 0.188 0.000 2.144 60 D HA -0.154 4.487 4.640 0.000 0.000 0.200 60 D C 2.135 178.509 176.300 0.122 0.000 0.978 60 D CA 0.472 54.580 54.000 0.179 0.000 0.833 60 D CB -0.290 40.650 40.800 0.234 0.000 0.961 60 D HN 0.133 nan 8.370 nan 0.000 0.470 61 F N 1.298 121.105 119.950 -0.239 0.000 2.075 61 F HA -0.054 4.473 4.527 0.000 0.000 0.297 61 F C 2.267 177.878 175.800 -0.314 0.000 1.113 61 F CA 1.522 59.276 58.000 -0.411 0.000 1.218 61 F CB -0.167 38.463 39.000 -0.616 0.000 0.984 61 F HN -0.154 nan 8.300 nan 0.000 0.472 62 R N -0.954 119.331 120.500 -0.358 0.000 2.096 62 R HA -0.203 4.137 4.340 0.000 0.000 0.235 62 R C 2.454 178.476 176.300 -0.463 0.000 1.127 62 R CA 1.323 56.979 56.100 -0.740 0.000 0.968 62 R CB -1.015 28.628 30.300 -1.095 0.000 0.861 62 R HN 0.466 nan 8.270 nan 0.000 0.440 63 H N 0.400 119.398 119.070 -0.121 0.000 2.352 63 H HA -0.094 4.462 4.556 0.000 0.000 0.299 63 H C 1.931 177.354 175.328 0.158 0.000 1.097 63 H CA 1.900 58.108 56.048 0.267 0.000 1.311 63 H CB -0.132 29.807 29.762 0.295 0.000 1.377 63 H HN 0.295 nan 8.280 nan 0.000 0.504 64 G N -0.359 108.453 108.800 0.020 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 1.673 176.427 174.900 -0.243 0.000 1.141 64 G CA 0.642 45.651 45.100 -0.152 0.000 0.763 64 G HN 0.408 nan 8.290 nan 0.000 0.554 65 F N -0.984 118.855 119.950 -0.184 0.000 2.206 65 F HA 0.046 4.573 4.527 0.000 0.000 0.298 65 F C 2.576 178.454 175.800 0.130 0.000 1.090 65 F CA 0.230 58.180 58.000 -0.083 0.000 1.323 65 F CB -0.038 38.864 39.000 -0.164 0.000 1.028 65 F HN 0.065 nan 8.300 nan 0.000 0.492 66 W N 0.938 122.417 121.300 0.297 0.000 2.333 66 W HA -0.200 4.460 4.660 0.000 0.000 0.316 66 W C 2.333 178.858 176.519 0.011 0.000 1.215 66 W CA 1.337 58.768 57.345 0.144 0.000 1.278 66 W CB -1.187 28.290 29.460 0.030 0.000 1.154 66 W HN 0.053 nan 8.180 nan 0.000 0.486 67 I N -0.369 120.295 120.570 0.156 0.000 2.127 67 I HA -0.349 3.821 4.170 0.000 0.000 0.241 67 I C 2.456 178.629 176.117 0.094 0.000 1.075 67 I CA 1.254 62.596 61.300 0.071 0.000 1.334 67 I CB -1.016 37.004 38.000 0.033 0.000 1.040 67 I HN -0.111 nan 8.210 nan 0.000 0.405 68 L N 0.832 122.114 121.223 0.098 0.000 2.017 68 L HA -0.200 4.140 4.340 0.000 0.000 0.208 68 L C 2.353 179.304 176.870 0.134 0.000 1.073 68 L CA 1.823 56.724 54.840 0.102 0.000 0.745 68 L CB -0.347 41.779 42.059 0.113 0.000 0.894 68 L HN 0.111 nan 8.230 nan 0.000 0.432 69 I N -0.928 119.750 120.570 0.181 0.000 2.208 69 I HA -0.261 3.909 4.170 0.000 0.000 0.245 69 I C 2.455 178.667 176.117 0.159 0.000 1.097 69 I CA 1.403 62.799 61.300 0.160 0.000 1.363 69 I CB -1.062 37.042 38.000 0.173 0.000 1.051 69 I HN 0.414 nan 8.210 nan 0.000 0.413 70 G N -0.186 108.714 108.800 0.167 0.000 2.440 70 G HA2 -0.260 3.701 3.960 0.000 0.000 0.218 70 G HA3 -0.260 3.701 3.960 0.000 0.000 0.218 70 G C 1.584 176.557 174.900 0.122 0.000 1.154 70 G CA 0.490 45.687 45.100 0.163 0.000 0.767 70 G HN 0.403 nan 8.290 nan 0.000 0.552 71 Q N -0.389 119.465 119.800 0.089 0.000 2.119 71 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 71 Q C 2.611 178.645 176.000 0.057 0.000 0.972 71 Q CA 0.693 56.529 55.803 0.056 0.000 0.847 71 Q CB -0.127 28.638 28.738 0.046 0.000 0.903 71 Q HN 0.539 nan 8.270 nan 0.000 0.433 72 I N -0.112 120.506 120.570 0.080 0.000 2.202 72 I HA -0.319 3.852 4.170 0.000 0.000 0.242 72 I C 2.510 178.675 176.117 0.080 0.000 1.091 72 I CA 1.319 62.661 61.300 0.069 0.000 1.368 72 I CB -0.534 37.508 38.000 0.069 0.000 1.058 72 I HN 0.377 nan 8.210 nan 0.000 0.410 73 H N 0.782 119.844 119.070 -0.012 0.000 2.289 73 H HA -0.286 4.270 4.556 0.000 0.000 0.296 73 H C 1.857 177.158 175.328 -0.046 0.000 1.091 73 H CA 2.346 58.360 56.048 -0.056 0.000 1.274 73 H CB 0.049 29.804 29.762 -0.012 0.000 1.364 73 H HN 0.292 nan 8.280 nan 0.000 0.490 74 D N -0.154 120.169 120.400 -0.129 0.000 2.117 74 D HA -0.067 4.574 4.640 0.000 0.000 0.198 74 D C 2.327 178.622 176.300 -0.009 0.000 0.982 74 D CA 1.333 55.270 54.000 -0.104 0.000 0.828 74 D CB -0.281 40.472 40.800 -0.079 0.000 0.967 74 D HN 0.503 nan 8.370 nan 0.000 0.464 75 A N -0.068 122.752 122.820 0.000 0.000 1.978 75 A HA -0.126 4.194 4.320 0.000 0.000 0.220 75 A C 2.079 179.670 177.584 0.011 0.000 1.170 75 A CA 1.028 53.072 52.037 0.013 0.000 0.636 75 A CB -0.727 18.283 19.000 0.017 0.000 0.810 75 A HN 0.368 nan 8.150 nan 0.000 0.448 76 L N -1.062 120.152 121.223 -0.014 0.000 2.093 76 L HA -0.125 4.216 4.340 0.000 0.000 0.208 76 L C 2.354 179.207 176.870 -0.029 0.000 1.085 76 L CA 1.881 56.699 54.840 -0.037 0.000 0.755 76 L CB -0.635 41.382 42.059 -0.071 0.000 0.904 76 L HN 0.480 nan 8.230 nan 0.000 0.435 77 H N -0.386 118.691 119.070 0.012 0.000 2.319 77 H HA -0.129 4.428 4.556 0.000 0.000 0.299 77 H C 2.297 177.620 175.328 -0.008 0.000 1.092 77 H CA 2.105 58.152 56.048 -0.003 0.000 1.302 77 H CB -0.342 29.391 29.762 -0.049 0.000 1.373 77 H HN 0.340 nan 8.280 nan 0.000 0.497 78 L N -0.066 121.223 121.223 0.111 0.000 2.046 78 L HA -0.155 4.186 4.340 0.000 0.000 0.208 78 L C 2.896 179.792 176.870 0.043 0.000 1.077 78 L CA 1.041 55.915 54.840 0.056 0.000 0.747 78 L CB -0.548 41.532 42.059 0.034 0.000 0.896 78 L HN 0.203 nan 8.230 nan 0.000 0.432 79 A N 0.180 123.022 122.820 0.037 0.000 1.933 79 A HA -0.191 4.129 4.320 0.000 0.000 0.218 79 A C 2.041 179.643 177.584 0.030 0.000 1.175 79 A CA 1.732 53.785 52.037 0.026 0.000 0.628 79 A CB -0.535 18.475 19.000 0.017 0.000 0.814 79 A HN 0.426 nan 8.150 nan 0.000 0.444 80 N N 0.336 119.062 118.700 0.043 0.000 2.223 80 N HA -0.130 4.611 4.740 0.000 0.000 0.185 80 N C 1.294 176.833 175.510 0.048 0.000 1.016 80 N CA 1.426 54.506 53.050 0.050 0.000 0.863 80 N CB -0.371 38.165 38.487 0.081 0.000 0.983 80 N HN 0.685 nan 8.380 nan 0.000 0.429 81 E N -0.433 119.796 120.200 0.049 0.000 2.511 81 E HA 0.112 4.462 4.350 0.000 0.000 0.196 81 E C 0.857 177.470 176.600 0.023 0.000 1.066 81 E CA 0.289 56.709 56.400 0.033 0.000 0.871 81 E CB 0.018 29.735 29.700 0.029 0.000 0.863 81 E HN 0.379 nan 8.360 nan 0.000 0.520 82 G N 2.158 110.972 108.800 0.023 0.000 2.143 82 G HA2 -0.330 3.630 3.960 0.000 0.000 0.249 82 G HA3 -0.330 3.630 3.960 0.000 0.000 0.249 82 G C 0.157 175.066 174.900 0.015 0.000 0.981 82 G CA 0.027 45.137 45.100 0.017 0.000 0.665 82 G HN 0.194 nan 8.290 nan 0.000 0.528 83 K N 1.197 121.607 120.400 0.016 0.000 2.155 83 K HA 0.430 4.751 4.320 0.000 0.000 0.240 83 K C 1.802 178.410 176.600 0.013 0.000 1.193 83 K CA -0.178 56.117 56.287 0.013 0.000 1.104 83 K CB 0.788 33.295 32.500 0.013 0.000 1.558 83 K HN 0.161 nan 8.250 nan 0.000 0.313 84 V N 1.941 121.862 119.914 0.012 0.000 2.233 84 V HA -0.334 3.786 4.120 0.000 0.000 0.247 84 V C 2.139 178.239 176.094 0.011 0.000 1.050 84 V CA 1.602 63.909 62.300 0.011 0.000 1.010 84 V CB -0.326 31.503 31.823 0.010 0.000 0.637 84 V HN 0.637 nan 8.190 nan 0.000 0.444 85 K N 0.075 120.480 120.400 0.009 0.000 2.032 85 K HA -0.236 4.084 4.320 0.000 0.000 0.209 85 K C 2.132 178.737 176.600 0.009 0.000 1.048 85 K CA 1.814 58.107 56.287 0.009 0.000 0.927 85 K CB -0.394 32.110 32.500 0.007 0.000 0.712 85 K HN 0.451 nan 8.250 nan 0.000 0.441 86 E N 0.935 121.140 120.200 0.009 0.000 2.077 86 E HA -0.138 4.213 4.350 0.000 0.000 0.193 86 E C 1.969 178.576 176.600 0.011 0.000 0.989 86 E CA 1.466 57.871 56.400 0.009 0.000 0.800 86 E CB -0.324 29.381 29.700 0.008 0.000 0.746 86 E HN 0.376 nan 8.360 nan 0.000 0.452 87 A N 0.490 123.318 122.820 0.013 0.000 1.930 87 A HA -0.234 4.086 4.320 0.000 0.000 0.217 87 A C 2.063 179.655 177.584 0.014 0.000 1.175 87 A CA 1.495 53.541 52.037 0.015 0.000 0.627 87 A CB -0.445 18.565 19.000 0.017 0.000 0.815 87 A HN 0.208 nan 8.150 nan 0.000 0.443 88 Q N -0.610 119.198 119.800 0.013 0.000 2.084 88 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 88 Q C 2.419 178.426 176.000 0.013 0.000 0.978 88 Q CA 1.391 57.202 55.803 0.013 0.000 0.844 88 Q CB -0.383 28.362 28.738 0.012 0.000 0.898 88 Q HN 0.686 nan 8.270 nan 0.000 0.426 89 A N 1.031 123.858 122.820 0.011 0.000 1.902 89 A HA -0.147 4.173 4.320 0.000 0.000 0.217 89 A C 2.292 179.883 177.584 0.011 0.000 1.181 89 A CA 1.602 53.645 52.037 0.010 0.000 0.623 89 A CB -0.846 18.159 19.000 0.008 0.000 0.818 89 A HN 0.408 nan 8.150 nan 0.000 0.443 90 A N -0.116 122.711 122.820 0.012 0.000 1.908 90 A HA 0.125 4.445 4.320 0.000 0.000 0.218 90 A C 2.501 180.094 177.584 0.015 0.000 1.181 90 A CA 2.199 54.243 52.037 0.012 0.000 0.627 90 A CB -1.011 17.997 19.000 0.012 0.000 0.818 90 A HN 1.085 nan 8.150 nan 0.000 0.445 91 A N -0.418 122.412 122.820 0.017 0.000 1.930 91 A HA -0.114 4.206 4.320 0.000 0.000 0.217 91 A C 1.941 179.537 177.584 0.019 0.000 1.175 91 A CA 2.056 54.105 52.037 0.020 0.000 0.627 91 A CB -0.456 18.556 19.000 0.020 0.000 0.815 91 A HN 0.567 nan 8.150 nan 0.000 0.443 92 E N 0.272 120.482 120.200 0.016 0.000 2.085 92 E HA -0.224 4.126 4.350 0.000 0.000 0.194 92 E C 2.066 178.675 176.600 0.014 0.000 0.994 92 E CA 1.840 58.249 56.400 0.015 0.000 0.801 92 E CB -0.353 29.355 29.700 0.013 0.000 0.743 92 E HN 0.699 nan 8.360 nan 0.000 0.453 93 Q N -0.346 119.462 119.800 0.013 0.000 2.291 93 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 93 Q C 2.253 178.259 176.000 0.010 0.000 0.976 93 Q CA 0.917 56.726 55.803 0.011 0.000 0.875 93 Q CB -0.077 28.668 28.738 0.011 0.000 0.927 93 Q HN 0.379 nan 8.270 nan 0.000 0.450 94 L N 0.526 121.757 121.223 0.013 0.000 2.127 94 L HA -0.239 4.101 4.340 0.000 0.000 0.211 94 L C 2.193 179.063 176.870 0.001 0.000 1.089 94 L CA 1.257 56.104 54.840 0.012 0.000 0.757 94 L CB -0.275 41.796 42.059 0.021 0.000 0.899 94 L HN 0.151 nan 8.230 nan 0.000 0.434 95 K N -0.721 119.683 120.400 0.006 0.000 2.103 95 K HA -0.192 4.128 4.320 0.000 0.000 0.207 95 K C 2.182 178.775 176.600 -0.011 0.000 1.048 95 K CA 1.623 57.913 56.287 0.004 0.000 0.930 95 K CB -0.390 32.120 32.500 0.017 0.000 0.716 95 K HN 0.410 nan 8.250 nan 0.000 0.444 96 C N 0.208 119.504 119.300 -0.007 0.000 2.401 96 C HA -0.157 4.303 4.460 0.000 0.000 0.276 96 C C 3.109 178.081 174.990 -0.030 0.000 1.233 96 C CA 1.578 60.589 59.018 -0.011 0.000 1.753 96 C CB -1.135 26.604 27.740 -0.002 0.000 2.029 96 C HN 0.645 nan 8.230 nan 0.000 0.478 97 T N -0.991 113.541 114.554 -0.037 0.000 2.896 97 T HA -0.128 4.223 4.350 0.000 0.000 0.263 97 T C 1.757 176.369 174.700 -0.147 0.000 1.050 97 T CA 2.040 64.100 62.100 -0.066 0.000 1.140 97 T CB -0.626 68.218 68.868 -0.040 0.000 0.877 97 T HN 0.591 nan 8.240 nan 0.000 0.457 98 C N 1.951 121.157 119.300 -0.157 0.000 2.367 98 C HA -0.115 4.345 4.460 0.000 0.000 0.276 98 C C 2.762 177.508 174.990 -0.405 0.000 1.195 98 C CA 1.448 60.281 59.018 -0.308 0.000 1.756 98 C CB -1.852 25.806 27.740 -0.137 0.000 2.046 98 C HN 0.713 nan 8.230 nan 0.000 0.453 99 N N 1.078 119.694 118.700 -0.140 0.000 2.149 99 N HA -0.121 4.619 4.740 0.000 0.000 0.188 99 N C 1.877 177.357 175.510 -0.049 0.000 1.019 99 N CA 1.242 54.272 53.050 -0.033 0.000 0.857 99 N CB -0.246 38.247 38.487 0.009 0.000 0.997 99 N HN 0.578 nan 8.380 nan 0.000 0.426 100 A N 0.522 123.296 122.820 -0.077 0.000 1.902 100 A HA -0.183 4.137 4.320 0.000 0.000 0.217 100 A C 2.527 180.065 177.584 -0.077 0.000 1.181 100 A CA 1.134 53.133 52.037 -0.062 0.000 0.623 100 A CB -1.091 17.883 19.000 -0.045 0.000 0.818 100 A HN 0.550 nan 8.150 nan 0.000 0.443 101 C N -0.856 118.372 119.300 -0.119 0.000 2.466 101 C HA -0.047 4.413 4.460 0.000 0.000 0.278 101 C C 2.544 177.571 174.990 0.061 0.000 1.288 101 C CA 1.261 60.252 59.018 -0.045 0.000 1.722 101 C CB -1.567 26.063 27.740 -0.184 0.000 2.017 101 C HN 0.750 nan 8.230 nan 0.000 0.488 102 H N -0.208 118.878 119.070 0.026 0.000 2.352 102 H HA -0.177 4.379 4.556 0.000 0.000 0.299 102 H C 2.442 177.764 175.328 -0.011 0.000 1.097 102 H CA 1.865 57.933 56.048 0.034 0.000 1.311 102 H CB -0.135 29.642 29.762 0.025 0.000 1.377 102 H HN 0.609 nan 8.280 nan 0.000 0.504 103 Q N 0.608 120.452 119.800 0.073 0.000 2.181 103 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 103 Q C 1.873 177.812 176.000 -0.101 0.000 0.980 103 Q CA 1.316 57.112 55.803 -0.011 0.000 0.862 103 Q CB 0.093 28.814 28.738 -0.029 0.000 0.905 103 Q HN 0.524 nan 8.270 nan 0.000 0.429 104 K N -1.117 119.146 120.400 -0.228 0.000 2.166 104 K HA -0.020 4.300 4.320 0.000 0.000 0.201 104 K C 0.975 177.237 176.600 -0.564 0.000 1.052 104 K CA 0.873 56.831 56.287 -0.548 0.000 0.969 104 K CB 0.379 32.277 32.500 -1.003 0.000 0.761 104 K HN 0.234 nan 8.250 nan 0.000 0.459 105 Y N -0.376 119.973 120.300 0.082 0.000 2.499 105 Y HA 0.245 4.795 4.550 0.000 0.000 0.253 105 Y C 1.004 176.945 175.900 0.070 0.000 1.105 105 Y CA -0.796 57.349 58.100 0.075 0.000 1.240 105 Y CB 0.803 39.349 38.460 0.144 0.000 1.289 105 Y HN -0.152 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.619 120.500 0.198 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 30.351 30.300 0.084 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535