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_D 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 0.698 121.098 120.400 0.000 0.000 2.377 2 D HA 0.377 5.017 4.640 0.000 0.000 0.245 2 D C 1.207 177.516 176.300 0.015 0.000 1.196 2 D CA -0.202 53.801 54.000 0.005 0.000 0.962 2 D CB 0.285 41.088 40.800 0.005 0.000 1.127 2 D HN 0.447 nan 8.370 nan 0.000 0.471 3 L N -0.252 120.988 121.223 0.029 0.000 1.990 3 L HA -0.248 4.092 4.340 0.000 0.000 0.213 3 L C 2.167 179.080 176.870 0.071 0.000 1.072 3 L CA 1.876 56.755 54.840 0.065 0.000 0.755 3 L CB -0.322 41.796 42.059 0.099 0.000 0.889 3 L HN 0.531 nan 8.230 nan 0.000 0.432 4 E N -0.355 119.876 120.200 0.052 0.000 2.085 4 E HA -0.267 4.083 4.350 0.000 0.000 0.194 4 E C 1.761 178.385 176.600 0.040 0.000 0.994 4 E CA 1.675 58.102 56.400 0.044 0.000 0.801 4 E CB -0.018 29.698 29.700 0.026 0.000 0.743 4 E HN 0.502 nan 8.360 nan 0.000 0.453 5 D N 0.112 120.529 120.400 0.029 0.000 2.117 5 D HA -0.113 4.527 4.640 0.000 0.000 0.197 5 D C 1.641 177.958 176.300 0.029 0.000 0.987 5 D CA 0.720 54.734 54.000 0.023 0.000 0.829 5 D CB -0.287 40.521 40.800 0.014 0.000 0.961 5 D HN 0.082 nan 8.370 nan 0.000 0.460 6 N N 0.012 118.730 118.700 0.029 0.000 2.166 6 N HA -0.095 4.645 4.740 0.000 0.000 0.186 6 N C 1.754 177.302 175.510 0.062 0.000 1.019 6 N CA 0.658 53.725 53.050 0.029 0.000 0.856 6 N CB -0.143 38.344 38.487 -0.000 0.000 0.993 6 N HN 0.184 nan 8.380 nan 0.000 0.426 7 M N 0.809 120.463 119.600 0.090 0.000 2.175 7 M HA -0.088 4.392 4.480 0.000 0.000 0.264 7 M C 2.071 178.424 176.300 0.089 0.000 1.063 7 M CA 1.049 56.422 55.300 0.122 0.000 1.119 7 M CB -0.986 31.695 32.600 0.135 0.000 1.377 7 M HN 0.189 nan 8.290 nan 0.000 0.415 8 E N -0.160 120.076 120.200 0.061 0.000 2.051 8 E HA -0.190 4.160 4.350 0.000 0.000 0.192 8 E C 1.931 178.557 176.600 0.043 0.000 0.991 8 E CA 2.108 58.535 56.400 0.045 0.000 0.799 8 E CB -0.013 29.706 29.700 0.032 0.000 0.748 8 E HN 0.456 nan 8.360 nan 0.000 0.449 9 T N -0.521 114.057 114.554 0.040 0.000 2.867 9 T HA -0.091 4.259 4.350 0.000 0.000 0.268 9 T C 1.891 176.616 174.700 0.042 0.000 1.057 9 T CA 1.080 63.200 62.100 0.034 0.000 1.136 9 T CB -0.247 68.635 68.868 0.023 0.000 0.874 9 T HN 0.183 nan 8.240 nan 0.000 0.466 10 L N 0.983 122.241 121.223 0.058 0.000 1.989 10 L HA -0.081 4.259 4.340 0.000 0.000 0.211 10 L C 2.862 179.771 176.870 0.065 0.000 1.071 10 L CA 1.989 56.871 54.840 0.070 0.000 0.749 10 L CB -0.700 41.421 42.059 0.103 0.000 0.890 10 L HN 0.356 nan 8.230 nan 0.000 0.431 11 N N -0.137 118.605 118.700 0.071 0.000 2.106 11 N HA -0.201 4.539 4.740 0.000 0.000 0.188 11 N C 1.483 177.020 175.510 0.045 0.000 1.029 11 N CA 1.473 54.561 53.050 0.064 0.000 0.848 11 N CB -0.030 38.497 38.487 0.067 0.000 1.007 11 N HN 0.157 nan 8.380 nan 0.000 0.423 12 D N -0.191 120.232 120.400 0.039 0.000 2.116 12 D HA -0.134 4.506 4.640 0.000 0.000 0.193 12 D C 1.423 177.740 176.300 0.027 0.000 0.998 12 D CA 1.235 55.253 54.000 0.029 0.000 0.836 12 D CB -0.577 40.238 40.800 0.025 0.000 0.951 12 D HN 0.415 nan 8.370 nan 0.000 0.449 13 N N -0.477 118.241 118.700 0.029 0.000 2.354 13 N HA -0.044 4.696 4.740 0.000 0.000 0.179 13 N C 1.531 177.057 175.510 0.027 0.000 1.021 13 N CA 0.032 53.098 53.050 0.026 0.000 0.887 13 N CB 0.004 38.506 38.487 0.025 0.000 0.974 13 N HN 0.010 nan 8.380 nan 0.000 0.437 14 L N 1.572 122.814 121.223 0.032 0.000 2.046 14 L HA -0.108 4.232 4.340 0.000 0.000 0.208 14 L C 1.597 178.482 176.870 0.026 0.000 1.077 14 L CA 1.752 56.610 54.840 0.031 0.000 0.747 14 L CB -0.269 41.812 42.059 0.037 0.000 0.896 14 L HN 0.040 nan 8.230 nan 0.000 0.432 15 K N -1.395 119.021 120.400 0.026 0.000 2.097 15 K HA -0.102 4.218 4.320 0.000 0.000 0.205 15 K C 1.939 178.551 176.600 0.019 0.000 1.050 15 K CA 1.403 57.703 56.287 0.022 0.000 0.938 15 K CB -0.308 32.206 32.500 0.023 0.000 0.718 15 K HN 0.226 nan 8.250 nan 0.000 0.442 16 V N 2.018 121.943 119.914 0.018 0.000 2.287 16 V HA -0.273 3.847 4.120 0.000 0.000 0.248 16 V C 2.192 178.295 176.094 0.015 0.000 1.053 16 V CA 1.745 64.055 62.300 0.016 0.000 1.027 16 V CB -0.461 31.372 31.823 0.015 0.000 0.646 16 V HN 0.268 nan 8.190 nan 0.000 0.447 17 I N -0.080 120.500 120.570 0.016 0.000 2.179 17 I HA -0.258 3.912 4.170 0.000 0.000 0.242 17 I C 2.529 178.655 176.117 0.014 0.000 1.088 17 I CA 1.738 63.047 61.300 0.015 0.000 1.357 17 I CB -0.500 37.510 38.000 0.017 0.000 1.051 17 I HN 0.364 nan 8.210 nan 0.000 0.409 18 E N 0.916 121.125 120.200 0.015 0.000 2.160 18 E HA -0.226 4.124 4.350 0.000 0.000 0.195 18 E C 1.729 178.336 176.600 0.012 0.000 0.991 18 E CA 1.132 57.540 56.400 0.014 0.000 0.810 18 E CB -0.044 29.665 29.700 0.015 0.000 0.742 18 E HN 0.470 nan 8.360 nan 0.000 0.466 19 K N 0.194 120.601 120.400 0.012 0.000 2.374 19 K HA 0.234 4.555 4.320 0.000 0.000 0.196 19 K C 0.184 176.790 176.600 0.010 0.000 1.023 19 K CA -0.198 56.095 56.287 0.011 0.000 1.103 19 K CB 0.911 33.417 32.500 0.011 0.000 0.848 19 K HN -0.015 nan 8.250 nan 0.000 0.528 20 A N 1.351 124.177 122.820 0.010 0.000 2.445 20 A HA 0.022 4.342 4.320 0.000 0.000 0.242 20 A C 0.262 177.852 177.584 0.009 0.000 1.075 20 A CA -0.037 52.005 52.037 0.010 0.000 0.777 20 A CB 0.291 19.298 19.000 0.010 0.000 1.013 20 A HN 0.097 nan 8.150 nan 0.000 0.493 21 D N -0.307 120.098 120.400 0.008 0.000 2.388 21 D HA 0.056 4.696 4.640 0.000 0.000 0.208 21 D C -0.202 176.103 176.300 0.007 0.000 1.035 21 D CA 0.764 54.769 54.000 0.007 0.000 0.875 21 D CB 0.221 41.025 40.800 0.007 0.000 0.984 21 D HN 0.791 nan 8.370 nan 0.000 0.508 22 N N -1.284 117.421 118.700 0.008 0.000 2.455 22 N HA 0.424 5.164 4.740 0.000 0.000 0.278 22 N C 0.382 175.898 175.510 0.009 0.000 1.291 22 N CA -0.553 52.502 53.050 0.008 0.000 0.780 22 N CB 1.261 39.753 38.487 0.007 0.000 1.520 22 N HN -0.234 nan 8.380 nan 0.000 0.486 23 A N 0.332 123.158 122.820 0.010 0.000 1.933 23 A HA 0.064 4.384 4.320 0.000 0.000 0.218 23 A C 2.071 179.662 177.584 0.011 0.000 1.175 23 A CA 1.967 54.011 52.037 0.012 0.000 0.628 23 A CB -1.471 17.537 19.000 0.013 0.000 0.814 23 A HN 0.889 nan 8.150 nan 0.000 0.444 24 A N -0.736 122.090 122.820 0.010 0.000 1.908 24 A HA -0.244 4.076 4.320 0.000 0.000 0.218 24 A C 2.139 179.728 177.584 0.009 0.000 1.181 24 A CA 1.729 53.772 52.037 0.009 0.000 0.627 24 A CB -0.562 18.443 19.000 0.008 0.000 0.818 24 A HN 0.651 nan 8.150 nan 0.000 0.445 25 Q N -0.599 119.206 119.800 0.009 0.000 2.079 25 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 25 Q C 2.195 178.201 176.000 0.010 0.000 0.974 25 Q CA 1.674 57.483 55.803 0.009 0.000 0.840 25 Q CB -0.286 28.458 28.738 0.009 0.000 0.898 25 Q HN 0.539 nan 8.270 nan 0.000 0.430 26 V N 1.034 120.954 119.914 0.011 0.000 2.358 26 V HA -0.262 3.858 4.120 0.000 0.000 0.246 26 V C 2.212 178.312 176.094 0.011 0.000 1.047 26 V CA 1.788 64.095 62.300 0.012 0.000 1.035 26 V CB -0.501 31.330 31.823 0.012 0.000 0.658 26 V HN 0.286 nan 8.190 nan 0.000 0.452 27 K N 0.100 120.506 120.400 0.010 0.000 2.032 27 K HA -0.251 4.069 4.320 0.000 0.000 0.209 27 K C 1.875 178.478 176.600 0.006 0.000 1.048 27 K CA 2.245 58.537 56.287 0.008 0.000 0.927 27 K CB -0.254 32.252 32.500 0.009 0.000 0.712 27 K HN 0.476 nan 8.250 nan 0.000 0.441 28 D N -0.104 120.299 120.400 0.007 0.000 2.117 28 D HA -0.139 4.501 4.640 0.000 0.000 0.197 28 D C 1.703 178.007 176.300 0.007 0.000 0.987 28 D CA 1.445 55.448 54.000 0.006 0.000 0.829 28 D CB -0.164 40.639 40.800 0.006 0.000 0.961 28 D HN 0.340 nan 8.370 nan 0.000 0.460 29 A N 0.204 123.030 122.820 0.010 0.000 1.902 29 A HA -0.107 4.213 4.320 0.000 0.000 0.217 29 A C 2.237 179.829 177.584 0.014 0.000 1.181 29 A CA 0.935 52.980 52.037 0.013 0.000 0.623 29 A CB -0.782 18.227 19.000 0.015 0.000 0.818 29 A HN 0.208 nan 8.150 nan 0.000 0.443 30 L N -0.768 120.462 121.223 0.012 0.000 2.093 30 L HA -0.148 4.192 4.340 0.000 0.000 0.208 30 L C 2.774 179.649 176.870 0.009 0.000 1.085 30 L CA 1.652 56.500 54.840 0.013 0.000 0.755 30 L CB -0.756 41.308 42.059 0.010 0.000 0.904 30 L HN 0.340 nan 8.230 nan 0.000 0.435 31 T N -0.449 114.107 114.554 0.003 0.000 2.720 31 T HA -0.211 4.140 4.350 0.000 0.000 0.268 31 T C 1.922 176.621 174.700 -0.000 0.000 1.037 31 T CA 1.346 63.444 62.100 -0.003 0.000 1.144 31 T CB -0.078 68.787 68.868 -0.005 0.000 0.864 31 T HN 0.276 nan 8.240 nan 0.000 0.444 32 K N 0.570 120.973 120.400 0.004 0.000 2.057 32 K HA 0.039 4.359 4.320 0.000 0.000 0.207 32 K C 2.414 179.021 176.600 0.011 0.000 1.049 32 K CA 1.252 57.542 56.287 0.006 0.000 0.931 32 K CB -0.235 32.270 32.500 0.009 0.000 0.714 32 K HN 0.333 nan 8.250 nan 0.000 0.440 33 M N 0.319 119.930 119.600 0.018 0.000 2.117 33 M HA -0.175 4.305 4.480 0.000 0.000 0.262 33 M C 2.436 178.752 176.300 0.027 0.000 1.065 33 M CA 1.622 56.940 55.300 0.029 0.000 1.114 33 M CB -0.409 32.213 32.600 0.037 0.000 1.361 33 M HN 0.220 nan 8.290 nan 0.000 0.408 34 A N 0.511 123.342 122.820 0.019 0.000 1.908 34 A HA -0.112 4.208 4.320 0.000 0.000 0.218 34 A C 2.381 179.963 177.584 -0.003 0.000 1.181 34 A CA 2.096 54.140 52.037 0.013 0.000 0.627 34 A CB -0.975 18.025 19.000 0.000 0.000 0.818 34 A HN 0.513 nan 8.150 nan 0.000 0.445 35 A N -0.279 122.536 122.820 -0.009 0.000 1.902 35 A HA 0.182 4.502 4.320 0.000 0.000 0.217 35 A C 2.519 180.088 177.584 -0.025 0.000 1.181 35 A CA 2.097 54.123 52.037 -0.019 0.000 0.623 35 A CB -1.029 17.961 19.000 -0.015 0.000 0.818 35 A HN 1.073 nan 8.150 nan 0.000 0.443 36 A N -0.163 122.649 122.820 -0.015 0.000 1.902 36 A HA 0.174 4.494 4.320 0.000 0.000 0.217 36 A C 2.497 180.042 177.584 -0.065 0.000 1.181 36 A CA 2.065 54.088 52.037 -0.023 0.000 0.623 36 A CB -0.983 18.020 19.000 0.006 0.000 0.818 36 A HN 1.037 nan 8.150 nan 0.000 0.443 37 A N -0.194 122.601 122.820 -0.041 0.000 1.898 37 A HA 0.189 4.509 4.320 0.000 0.000 0.216 37 A C 2.484 179.970 177.584 -0.162 0.000 1.181 37 A CA 1.994 53.978 52.037 -0.088 0.000 0.620 37 A CB -0.939 18.104 19.000 0.073 0.000 0.819 37 A HN 1.023 nan 8.150 nan 0.000 0.442 38 A N -0.244 122.536 122.820 -0.067 0.000 1.930 38 A HA -0.159 4.161 4.320 0.000 0.000 0.217 38 A C 1.833 179.384 177.584 -0.055 0.000 1.175 38 A CA 2.048 54.054 52.037 -0.051 0.000 0.627 38 A CB -0.612 18.357 19.000 -0.053 0.000 0.815 38 A HN 0.509 nan 8.150 nan 0.000 0.443 39 D N -0.295 120.059 120.400 -0.077 0.000 2.178 39 D HA 0.043 4.683 4.640 0.000 0.000 0.202 39 D C 1.824 178.061 176.300 -0.105 0.000 0.974 39 D CA 1.220 55.182 54.000 -0.064 0.000 0.841 39 D CB -0.124 40.646 40.800 -0.051 0.000 0.953 39 D HN 0.336 nan 8.370 nan 0.000 0.478 40 A N 0.115 122.787 122.820 -0.248 0.000 2.167 40 A HA -0.059 4.261 4.320 0.000 0.000 0.214 40 A C 1.973 179.246 177.584 -0.519 0.000 1.151 40 A CA 0.310 52.096 52.037 -0.417 0.000 0.735 40 A CB -1.215 17.368 19.000 -0.694 0.000 0.802 40 A HN 0.581 nan 8.150 nan 0.000 0.467 41 W N 2.047 123.019 121.300 -0.547 0.000 2.290 41 W HA -0.308 4.352 4.660 0.000 0.000 0.323 41 W C 1.515 177.935 176.519 -0.165 0.000 1.260 41 W CA 2.529 59.646 57.345 -0.380 0.000 1.266 41 W CB -0.435 28.874 29.460 -0.252 0.000 1.149 41 W HN 0.489 nan 8.180 nan 0.000 0.482 42 S N -0.283 115.390 115.700 -0.045 0.000 2.575 42 S HA 0.416 4.886 4.470 0.000 0.000 0.215 42 S C 0.658 175.225 174.600 -0.056 0.000 0.966 42 S CA 0.138 58.312 58.200 -0.043 0.000 0.911 42 S CB -0.341 62.918 63.200 0.098 0.000 0.780 42 S HN 0.329 nan 8.310 nan 0.000 0.514 43 A N 1.769 124.574 122.820 -0.025 0.000 2.407 43 A HA 0.544 4.864 4.320 0.000 0.000 0.248 43 A C 0.274 177.848 177.584 -0.016 0.000 1.082 43 A CA -0.160 51.888 52.037 0.017 0.000 0.785 43 A CB 0.108 19.152 19.000 0.074 0.000 1.020 43 A HN 0.272 nan 8.150 nan 0.000 0.489 44 T N 4.789 119.277 114.554 -0.110 0.000 2.756 44 T HA 0.534 4.884 4.350 0.000 0.000 0.290 44 T C -2.475 172.055 174.700 -0.283 0.000 0.985 44 T CA -0.755 61.192 62.100 -0.255 0.000 0.955 44 T CB 1.040 69.792 68.868 -0.193 0.000 0.930 44 T HN 0.602 nan 8.240 nan 0.000 0.451 45 P HA 0.257 nan 4.420 nan 0.000 0.275 45 P C -2.220 174.945 177.300 -0.226 0.000 1.228 45 P CA -1.658 61.232 63.100 -0.351 0.000 0.786 45 P CB 0.682 32.034 31.700 -0.581 0.000 0.927 46 P HA -0.173 nan 4.420 nan 0.000 0.216 46 P C 1.216 178.468 177.300 -0.079 0.000 1.154 46 P CA 2.027 65.080 63.100 -0.078 0.000 0.865 46 P CB -0.076 31.599 31.700 -0.042 0.000 0.789 47 K N -1.089 119.269 120.400 -0.070 0.000 2.439 47 K HA 0.032 4.352 4.320 0.000 0.000 0.197 47 K C 1.269 177.830 176.600 -0.065 0.000 1.041 47 K CA 0.690 56.955 56.287 -0.036 0.000 0.970 47 K CB -0.186 32.330 32.500 0.027 0.000 0.773 47 K HN 0.248 nan 8.250 nan 0.000 0.479 48 L N -0.044 121.085 121.223 -0.157 0.000 2.910 48 L HA 0.131 4.471 4.340 0.000 0.000 0.252 48 L C 1.105 177.876 176.870 -0.166 0.000 1.195 48 L CA -0.031 54.695 54.840 -0.189 0.000 1.003 48 L CB 0.256 42.102 42.059 -0.355 0.000 1.328 48 L HN 0.079 nan 8.230 nan 0.000 0.540 49 E N 1.046 121.169 120.200 -0.128 0.000 2.160 49 E HA -0.232 4.118 4.350 0.000 0.000 0.195 49 E C 1.327 177.881 176.600 -0.077 0.000 0.991 49 E CA 1.566 57.905 56.400 -0.102 0.000 0.810 49 E CB 0.126 29.779 29.700 -0.078 0.000 0.742 49 E HN 0.543 nan 8.360 nan 0.000 0.466 50 D N 0.070 120.432 120.400 -0.063 0.000 2.340 50 D HA -0.049 4.591 4.640 0.000 0.000 0.220 50 D C 0.332 176.605 176.300 -0.045 0.000 1.039 50 D CA 0.355 54.328 54.000 -0.045 0.000 0.866 50 D CB 0.237 41.017 40.800 -0.032 0.000 0.913 50 D HN -0.139 nan 8.370 nan 0.000 0.523 51 K N 0.745 121.107 120.400 -0.063 0.000 2.098 51 K HA 0.255 4.575 4.320 0.000 0.000 0.258 51 K C -0.054 176.509 176.600 -0.061 0.000 0.973 51 K CA -0.636 55.617 56.287 -0.057 0.000 0.898 51 K CB 1.816 34.274 32.500 -0.070 0.000 1.057 51 K HN -0.001 nan 8.250 nan 0.000 0.447 52 S N 1.647 117.324 115.700 -0.040 0.000 2.562 52 S HA 0.119 4.589 4.470 0.000 0.000 0.281 52 S C -1.654 172.914 174.600 -0.053 0.000 1.333 52 S CA -0.986 57.194 58.200 -0.033 0.000 1.052 52 S CB 0.433 63.629 63.200 -0.007 0.000 0.884 52 S HN 0.226 nan 8.310 nan 0.000 0.506 53 P HA -0.004 nan 4.420 nan 0.000 0.223 53 P C 0.169 177.411 177.300 -0.097 0.000 1.144 53 P CA 0.961 64.003 63.100 -0.096 0.000 0.783 53 P CB 0.101 31.756 31.700 -0.075 0.000 0.771 54 D N -1.692 118.704 120.400 -0.005 0.000 2.395 54 D HA 0.027 4.667 4.640 0.000 0.000 0.213 54 D C 0.024 176.434 176.300 0.184 0.000 1.110 54 D CA -0.016 54.053 54.000 0.115 0.000 0.835 54 D CB -0.014 40.862 40.800 0.126 0.000 0.965 54 D HN 0.048 nan 8.370 nan 0.000 0.505 55 S N -0.437 115.316 115.700 0.087 0.000 2.579 55 S HA 0.174 4.644 4.470 0.000 0.000 0.275 55 S C -1.577 173.103 174.600 0.134 0.000 1.345 55 S CA -0.964 57.283 58.200 0.079 0.000 1.031 55 S CB 1.342 64.554 63.200 0.019 0.000 0.892 55 S HN -0.114 nan 8.310 nan 0.000 0.529 56 P HA -0.134 nan 4.420 nan 0.000 0.216 56 P C 1.015 178.384 177.300 0.115 0.000 1.150 56 P CA 1.375 64.538 63.100 0.105 0.000 0.843 56 P CB -0.005 31.735 31.700 0.067 0.000 0.787 57 E N -1.427 118.820 120.200 0.079 0.000 2.051 57 E HA -0.125 4.225 4.350 0.000 0.000 0.192 57 E C 2.027 178.575 176.600 -0.086 0.000 0.991 57 E CA 1.223 57.656 56.400 0.054 0.000 0.799 57 E CB -0.774 28.947 29.700 0.034 0.000 0.748 57 E HN 0.142 nan 8.360 nan 0.000 0.449 58 M N -0.025 119.516 119.600 -0.098 0.000 2.200 58 M HA -0.089 4.391 4.480 0.000 0.000 0.265 58 M C 2.006 178.224 176.300 -0.138 0.000 1.066 58 M CA 1.457 56.658 55.300 -0.165 0.000 1.127 58 M CB -0.780 31.700 32.600 -0.200 0.000 1.379 58 M HN 0.255 nan 8.290 nan 0.000 0.420 59 H N -0.727 118.318 119.070 -0.043 0.000 2.353 59 H HA -0.145 4.411 4.556 0.000 0.000 0.300 59 H C 1.593 176.933 175.328 0.019 0.000 1.090 59 H CA 1.910 57.950 56.048 -0.013 0.000 1.327 59 H CB -0.190 29.597 29.762 0.042 0.000 1.383 59 H HN 0.393 nan 8.280 nan 0.000 0.508 60 D N 0.013 120.507 120.400 0.158 0.000 2.144 60 D HA -0.151 4.489 4.640 0.000 0.000 0.200 60 D C 2.130 178.501 176.300 0.119 0.000 0.978 60 D CA 0.410 54.508 54.000 0.164 0.000 0.833 60 D CB -0.254 40.675 40.800 0.214 0.000 0.961 60 D HN 0.129 nan 8.370 nan 0.000 0.470 61 F N 1.275 121.087 119.950 -0.231 0.000 2.075 61 F HA -0.069 4.458 4.527 0.000 0.000 0.297 61 F C 2.253 177.839 175.800 -0.357 0.000 1.113 61 F CA 1.536 59.287 58.000 -0.415 0.000 1.218 61 F CB -0.128 38.471 39.000 -0.668 0.000 0.984 61 F HN -0.153 nan 8.300 nan 0.000 0.472 62 R N -1.010 119.249 120.500 -0.402 0.000 2.092 62 R HA -0.197 4.143 4.340 0.000 0.000 0.231 62 R C 2.442 178.373 176.300 -0.615 0.000 1.119 62 R CA 1.286 56.888 56.100 -0.829 0.000 0.970 62 R CB -1.004 28.578 30.300 -1.197 0.000 0.864 62 R HN 0.457 nan 8.270 nan 0.000 0.440 63 H N 0.354 119.255 119.070 -0.282 0.000 2.387 63 H HA -0.103 4.453 4.556 0.000 0.000 0.299 63 H C 1.892 177.275 175.328 0.091 0.000 1.099 63 H CA 1.893 58.002 56.048 0.102 0.000 1.315 63 H CB -0.084 29.807 29.762 0.215 0.000 1.380 63 H HN 0.303 nan 8.280 nan 0.000 0.513 64 G N -0.502 108.268 108.800 -0.050 0.000 2.432 64 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 64 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 64 G C 1.658 176.397 174.900 -0.268 0.000 1.135 64 G CA 0.512 45.498 45.100 -0.189 0.000 0.767 64 G HN 0.398 nan 8.290 nan 0.000 0.550 65 F N -0.953 118.883 119.950 -0.190 0.000 2.186 65 F HA 0.039 4.566 4.527 0.000 0.000 0.299 65 F C 2.532 178.445 175.800 0.188 0.000 1.090 65 F CA 0.185 58.151 58.000 -0.057 0.000 1.307 65 F CB -0.036 38.885 39.000 -0.132 0.000 1.019 65 F HN 0.065 nan 8.300 nan 0.000 0.489 66 W N 0.557 122.039 121.300 0.304 0.000 2.335 66 W HA -0.207 4.453 4.660 -0.000 0.000 0.311 66 W C 2.278 178.808 176.519 0.019 0.000 1.213 66 W CA 0.968 58.411 57.345 0.162 0.000 1.274 66 W CB -0.992 28.488 29.460 0.032 0.000 1.148 66 W HN -0.041 nan 8.180 nan 0.000 0.498 67 I N -0.346 120.326 120.570 0.170 0.000 2.142 67 I HA -0.272 3.898 4.170 0.000 0.000 0.240 67 I C 2.393 178.570 176.117 0.100 0.000 1.078 67 I CA 1.155 62.504 61.300 0.083 0.000 1.343 67 I CB -1.861 36.166 38.000 0.044 0.000 1.046 67 I HN -0.045 nan 8.210 nan 0.000 0.405 68 L N 0.989 122.276 121.223 0.107 0.000 2.012 68 L HA -0.187 4.153 4.340 0.000 0.000 0.210 68 L C 2.459 179.414 176.870 0.142 0.000 1.073 68 L CA 1.790 56.698 54.840 0.113 0.000 0.748 68 L CB -0.534 41.612 42.059 0.144 0.000 0.891 68 L HN 0.087 nan 8.230 nan 0.000 0.431 69 I N -0.774 119.913 120.570 0.194 0.000 2.208 69 I HA -0.268 3.902 4.170 0.000 0.000 0.245 69 I C 2.452 178.659 176.117 0.150 0.000 1.097 69 I CA 1.448 62.848 61.300 0.167 0.000 1.363 69 I CB -1.022 37.096 38.000 0.198 0.000 1.051 69 I HN 0.437 nan 8.210 nan 0.000 0.413 70 G N -0.272 108.620 108.800 0.153 0.000 2.440 70 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 70 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 70 G C 1.572 176.542 174.900 0.118 0.000 1.154 70 G CA 0.502 45.692 45.100 0.150 0.000 0.767 70 G HN 0.408 nan 8.290 nan 0.000 0.552 71 Q N -0.408 119.443 119.800 0.084 0.000 2.119 71 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 71 Q C 2.585 178.615 176.000 0.050 0.000 0.972 71 Q CA 0.710 56.544 55.803 0.051 0.000 0.847 71 Q CB -0.122 28.642 28.738 0.042 0.000 0.903 71 Q HN 0.528 nan 8.270 nan 0.000 0.433 72 I N -0.103 120.511 120.570 0.074 0.000 2.252 72 I HA -0.307 3.863 4.170 0.000 0.000 0.245 72 I C 2.495 178.653 176.117 0.069 0.000 1.102 72 I CA 1.197 62.535 61.300 0.063 0.000 1.385 72 I CB -0.429 37.611 38.000 0.067 0.000 1.064 72 I HN 0.371 nan 8.210 nan 0.000 0.414 73 H N 0.697 119.752 119.070 -0.025 0.000 2.289 73 H HA -0.295 4.261 4.556 -0.000 0.000 0.296 73 H C 1.872 177.151 175.328 -0.081 0.000 1.091 73 H CA 2.377 58.378 56.048 -0.078 0.000 1.274 73 H CB 0.021 29.759 29.762 -0.039 0.000 1.364 73 H HN 0.309 nan 8.280 nan 0.000 0.490 74 D N -0.165 120.128 120.400 -0.179 0.000 2.117 74 D HA -0.081 4.559 4.640 0.000 0.000 0.197 74 D C 2.333 178.609 176.300 -0.040 0.000 0.987 74 D CA 1.399 55.300 54.000 -0.165 0.000 0.829 74 D CB -0.281 40.453 40.800 -0.109 0.000 0.961 74 D HN 0.503 nan 8.370 nan 0.000 0.460 75 A N -0.044 122.766 122.820 -0.017 0.000 1.972 75 A HA -0.115 4.205 4.320 0.000 0.000 0.219 75 A C 2.059 179.647 177.584 0.006 0.000 1.169 75 A CA 1.103 53.142 52.037 0.004 0.000 0.635 75 A CB -0.722 18.284 19.000 0.010 0.000 0.810 75 A HN 0.389 nan 8.150 nan 0.000 0.446 76 L N -1.059 120.154 121.223 -0.017 0.000 2.109 76 L HA -0.100 4.240 4.340 0.000 0.000 0.207 76 L C 2.241 179.106 176.870 -0.009 0.000 1.086 76 L CA 1.951 56.773 54.840 -0.030 0.000 0.760 76 L CB -0.832 41.191 42.059 -0.060 0.000 0.910 76 L HN 0.476 nan 8.230 nan 0.000 0.437 77 H N -0.216 118.858 119.070 0.006 0.000 2.319 77 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 77 H C 2.300 177.621 175.328 -0.012 0.000 1.092 77 H CA 2.168 58.211 56.048 -0.008 0.000 1.302 77 H CB -0.345 29.386 29.762 -0.053 0.000 1.373 77 H HN 0.340 nan 8.280 nan 0.000 0.497 78 L N -0.112 121.177 121.223 0.110 0.000 2.046 78 L HA -0.142 4.198 4.340 0.000 0.000 0.208 78 L C 2.875 179.770 176.870 0.042 0.000 1.077 78 L CA 1.006 55.878 54.840 0.054 0.000 0.747 78 L CB -0.521 41.556 42.059 0.030 0.000 0.896 78 L HN 0.199 nan 8.230 nan 0.000 0.432 79 A N 0.203 123.046 122.820 0.038 0.000 1.933 79 A HA -0.197 4.123 4.320 0.000 0.000 0.218 79 A C 2.045 179.650 177.584 0.034 0.000 1.175 79 A CA 1.809 53.863 52.037 0.029 0.000 0.628 79 A CB -0.536 18.476 19.000 0.020 0.000 0.814 79 A HN 0.414 nan 8.150 nan 0.000 0.444 80 N N 0.278 119.009 118.700 0.051 0.000 2.223 80 N HA -0.119 4.621 4.740 0.000 0.000 0.185 80 N C 1.344 176.884 175.510 0.050 0.000 1.016 80 N CA 1.390 54.474 53.050 0.058 0.000 0.863 80 N CB -0.373 38.173 38.487 0.097 0.000 0.983 80 N HN 0.674 nan 8.380 nan 0.000 0.429 81 E N -0.469 119.760 120.200 0.048 0.000 2.511 81 E HA 0.089 4.439 4.350 0.000 0.000 0.196 81 E C 0.821 177.433 176.600 0.020 0.000 1.066 81 E CA 0.314 56.732 56.400 0.029 0.000 0.871 81 E CB -0.024 29.689 29.700 0.022 0.000 0.863 81 E HN 0.395 nan 8.360 nan 0.000 0.520 82 G N 2.103 110.916 108.800 0.022 0.000 2.143 82 G HA2 -0.329 3.631 3.960 0.000 0.000 0.249 82 G HA3 -0.329 3.631 3.960 0.000 0.000 0.249 82 G C 0.159 175.067 174.900 0.013 0.000 0.981 82 G CA 0.051 45.161 45.100 0.016 0.000 0.665 82 G HN 0.189 nan 8.290 nan 0.000 0.528 83 K N 1.114 121.523 120.400 0.015 0.000 2.187 83 K HA 0.433 4.753 4.320 0.000 0.000 0.242 83 K C 1.776 178.383 176.600 0.012 0.000 1.179 83 K CA -0.224 56.070 56.287 0.012 0.000 1.097 83 K CB 0.810 33.316 32.500 0.011 0.000 1.634 83 K HN 0.151 nan 8.250 nan 0.000 0.335 84 V N 1.873 121.794 119.914 0.011 0.000 2.255 84 V HA -0.318 3.802 4.120 0.000 0.000 0.247 84 V C 2.118 178.218 176.094 0.010 0.000 1.051 84 V CA 1.591 63.898 62.300 0.011 0.000 1.018 84 V CB -0.266 31.563 31.823 0.009 0.000 0.641 84 V HN 0.612 nan 8.190 nan 0.000 0.445 85 K N 0.259 120.664 120.400 0.008 0.000 2.063 85 K HA -0.215 4.105 4.320 0.000 0.000 0.208 85 K C 2.074 178.678 176.600 0.007 0.000 1.048 85 K CA 1.712 58.003 56.287 0.007 0.000 0.928 85 K CB -0.444 32.059 32.500 0.006 0.000 0.713 85 K HN 0.518 nan 8.250 nan 0.000 0.442 86 E N 0.941 121.145 120.200 0.007 0.000 2.110 86 E HA -0.108 4.242 4.350 0.000 0.000 0.193 86 E C 1.987 178.592 176.600 0.008 0.000 0.988 86 E CA 1.333 57.737 56.400 0.007 0.000 0.804 86 E CB -0.266 29.438 29.700 0.006 0.000 0.745 86 E HN 0.367 nan 8.360 nan 0.000 0.458 87 A N 0.673 123.499 122.820 0.011 0.000 1.930 87 A HA -0.222 4.098 4.320 0.000 0.000 0.217 87 A C 2.040 179.631 177.584 0.012 0.000 1.175 87 A CA 1.326 53.370 52.037 0.013 0.000 0.627 87 A CB -0.374 18.635 19.000 0.015 0.000 0.815 87 A HN 0.184 nan 8.150 nan 0.000 0.443 88 Q N -0.574 119.233 119.800 0.011 0.000 2.084 88 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 88 Q C 2.428 178.434 176.000 0.010 0.000 0.978 88 Q CA 1.338 57.147 55.803 0.011 0.000 0.844 88 Q CB -0.377 28.367 28.738 0.010 0.000 0.898 88 Q HN 0.680 nan 8.270 nan 0.000 0.426 89 A N 1.183 124.008 122.820 0.008 0.000 1.902 89 A HA -0.130 4.190 4.320 0.000 0.000 0.217 89 A C 2.313 179.901 177.584 0.007 0.000 1.181 89 A CA 1.572 53.614 52.037 0.007 0.000 0.623 89 A CB -0.780 18.224 19.000 0.006 0.000 0.818 89 A HN 0.399 nan 8.150 nan 0.000 0.443 90 A N -0.051 122.773 122.820 0.008 0.000 1.908 90 A HA 0.118 4.438 4.320 0.000 0.000 0.218 90 A C 2.513 180.103 177.584 0.011 0.000 1.181 90 A CA 2.218 54.259 52.037 0.008 0.000 0.627 90 A CB -1.052 17.952 19.000 0.007 0.000 0.818 90 A HN 1.092 nan 8.150 nan 0.000 0.445 91 A N -0.695 122.132 122.820 0.013 0.000 1.933 91 A HA -0.147 4.173 4.320 0.000 0.000 0.218 91 A C 1.953 179.545 177.584 0.014 0.000 1.175 91 A CA 1.736 53.782 52.037 0.015 0.000 0.628 91 A CB -0.423 18.587 19.000 0.017 0.000 0.814 91 A HN 0.441 nan 8.150 nan 0.000 0.444 92 E N -0.147 120.060 120.200 0.012 0.000 2.077 92 E HA -0.216 4.134 4.350 0.000 0.000 0.193 92 E C 2.089 178.694 176.600 0.007 0.000 0.989 92 E CA 1.257 57.663 56.400 0.010 0.000 0.800 92 E CB -0.400 29.306 29.700 0.009 0.000 0.746 92 E HN 0.769 nan 8.360 nan 0.000 0.452 93 Q N 0.018 119.822 119.800 0.007 0.000 2.226 93 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 93 Q C 2.329 178.330 176.000 0.003 0.000 0.975 93 Q CA 0.485 56.290 55.803 0.005 0.000 0.866 93 Q CB -0.051 28.690 28.738 0.006 0.000 0.915 93 Q HN 0.273 nan 8.270 nan 0.000 0.440 94 L N 0.270 121.497 121.223 0.006 0.000 2.131 94 L HA -0.233 4.107 4.340 0.000 0.000 0.210 94 L C 2.171 179.034 176.870 -0.012 0.000 1.092 94 L CA 1.213 56.056 54.840 0.004 0.000 0.759 94 L CB -0.296 41.772 42.059 0.015 0.000 0.903 94 L HN 0.123 nan 8.230 nan 0.000 0.435 95 K N -0.716 119.679 120.400 -0.008 0.000 2.152 95 K HA -0.179 4.141 4.320 0.000 0.000 0.206 95 K C 2.209 178.789 176.600 -0.034 0.000 1.048 95 K CA 1.508 57.784 56.287 -0.017 0.000 0.933 95 K CB -0.388 32.112 32.500 -0.000 0.000 0.721 95 K HN 0.380 nan 8.250 nan 0.000 0.447 96 C N 0.495 119.780 119.300 -0.024 0.000 2.401 96 C HA -0.138 4.322 4.460 0.000 0.000 0.276 96 C C 2.737 177.697 174.990 -0.049 0.000 1.233 96 C CA 1.260 60.262 59.018 -0.027 0.000 1.753 96 C CB -0.922 26.810 27.740 -0.013 0.000 2.029 96 C HN 0.540 nan 8.230 nan 0.000 0.478 97 T N -0.110 114.411 114.554 -0.054 0.000 2.812 97 T HA -0.142 4.208 4.350 0.000 0.000 0.264 97 T C 1.833 176.435 174.700 -0.165 0.000 1.042 97 T CA 1.732 63.784 62.100 -0.081 0.000 1.140 97 T CB -0.455 68.382 68.868 -0.052 0.000 0.870 97 T HN 0.630 nan 8.240 nan 0.000 0.445 98 C N 2.059 121.249 119.300 -0.183 0.000 2.388 98 C HA -0.141 4.319 4.460 0.000 0.000 0.277 98 C C 2.655 177.344 174.990 -0.502 0.000 1.210 98 C CA 0.799 59.600 59.018 -0.362 0.000 1.743 98 C CB -1.588 26.018 27.740 -0.223 0.000 2.047 98 C HN 0.647 nan 8.230 nan 0.000 0.458 99 N N 1.093 119.657 118.700 -0.228 0.000 2.166 99 N HA -0.096 4.644 4.740 0.000 0.000 0.186 99 N C 1.872 177.329 175.510 -0.088 0.000 1.019 99 N CA 1.209 54.195 53.050 -0.106 0.000 0.856 99 N CB -0.234 38.234 38.487 -0.031 0.000 0.993 99 N HN 0.568 nan 8.380 nan 0.000 0.426 100 A N 0.401 123.158 122.820 -0.104 0.000 1.898 100 A HA -0.171 4.149 4.320 0.000 0.000 0.216 100 A C 2.490 180.018 177.584 -0.094 0.000 1.181 100 A CA 1.058 53.047 52.037 -0.080 0.000 0.620 100 A CB -1.067 17.896 19.000 -0.062 0.000 0.819 100 A HN 0.546 nan 8.150 nan 0.000 0.442 101 C N -0.815 118.408 119.300 -0.128 0.000 2.466 101 C HA -0.046 4.414 4.460 0.000 0.000 0.278 101 C C 2.533 177.572 174.990 0.083 0.000 1.288 101 C CA 1.222 60.211 59.018 -0.047 0.000 1.722 101 C CB -1.575 26.067 27.740 -0.163 0.000 2.017 101 C HN 0.746 nan 8.230 nan 0.000 0.488 102 H N 0.180 119.255 119.070 0.008 0.000 2.352 102 H HA -0.202 4.354 4.556 0.000 0.000 0.299 102 H C 2.301 177.620 175.328 -0.015 0.000 1.097 102 H CA 1.879 57.943 56.048 0.027 0.000 1.311 102 H CB -0.157 29.618 29.762 0.021 0.000 1.377 102 H HN 0.654 nan 8.280 nan 0.000 0.504 103 Q N 1.667 121.508 119.800 0.069 0.000 2.170 103 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 103 Q C 1.682 177.625 176.000 -0.095 0.000 0.976 103 Q CA 1.556 57.353 55.803 -0.009 0.000 0.858 103 Q CB 0.062 28.786 28.738 -0.024 0.000 0.907 103 Q HN 0.281 nan 8.270 nan 0.000 0.433 104 K N -1.203 119.067 120.400 -0.217 0.000 2.166 104 K HA 0.020 4.340 4.320 0.000 0.000 0.201 104 K C 0.841 177.133 176.600 -0.513 0.000 1.052 104 K CA 1.154 57.136 56.287 -0.508 0.000 0.969 104 K CB 0.230 32.163 32.500 -0.944 0.000 0.761 104 K HN 0.364 nan 8.250 nan 0.000 0.459 105 Y N -0.717 119.637 120.300 0.090 0.000 2.499 105 Y HA 0.225 4.775 4.550 0.000 0.000 0.253 105 Y C 1.073 177.016 175.900 0.072 0.000 1.105 105 Y CA -0.742 57.410 58.100 0.087 0.000 1.240 105 Y CB 0.814 39.384 38.460 0.183 0.000 1.289 105 Y HN -0.177 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.614 120.500 0.190 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.158 56.100 0.096 0.000 0.921 106 R CB 0.000 30.309 30.300 0.015 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535