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_H 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 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.464 120.869 120.400 0.009 0.000 2.411 2 D HA 0.386 5.026 4.640 0.000 0.000 0.251 2 D C 1.139 177.455 176.300 0.026 0.000 1.201 2 D CA -0.121 53.887 54.000 0.013 0.000 0.996 2 D CB 0.320 41.126 40.800 0.009 0.000 1.101 2 D HN 0.486 nan 8.370 nan 0.000 0.504 3 L N -0.515 120.733 121.223 0.041 0.000 2.012 3 L HA -0.191 4.149 4.340 0.000 0.000 0.210 3 L C 2.360 179.280 176.870 0.084 0.000 1.073 3 L CA 1.618 56.507 54.840 0.082 0.000 0.748 3 L CB -0.239 41.888 42.059 0.113 0.000 0.891 3 L HN 0.564 nan 8.230 nan 0.000 0.431 4 E N -0.328 119.907 120.200 0.057 0.000 2.085 4 E HA -0.263 4.087 4.350 0.000 0.000 0.194 4 E C 1.702 178.329 176.600 0.045 0.000 0.994 4 E CA 1.620 58.049 56.400 0.048 0.000 0.801 4 E CB 0.096 29.812 29.700 0.027 0.000 0.743 4 E HN 0.524 nan 8.360 nan 0.000 0.453 5 D N -0.067 120.353 120.400 0.035 0.000 2.117 5 D HA -0.121 4.519 4.640 0.000 0.000 0.198 5 D C 1.517 177.838 176.300 0.035 0.000 0.982 5 D CA 0.943 54.960 54.000 0.029 0.000 0.828 5 D CB -0.451 40.360 40.800 0.019 0.000 0.967 5 D HN 0.240 nan 8.370 nan 0.000 0.464 6 N N -0.129 118.594 118.700 0.038 0.000 2.166 6 N HA -0.102 4.638 4.740 0.000 0.000 0.186 6 N C 1.779 177.333 175.510 0.073 0.000 1.019 6 N CA 0.738 53.810 53.050 0.037 0.000 0.856 6 N CB 0.023 38.516 38.487 0.009 0.000 0.993 6 N HN 0.036 nan 8.380 nan 0.000 0.426 7 M N 0.914 120.576 119.600 0.103 0.000 2.175 7 M HA -0.131 4.349 4.480 0.000 0.000 0.264 7 M C 2.181 178.539 176.300 0.096 0.000 1.063 7 M CA 1.287 56.667 55.300 0.134 0.000 1.119 7 M CB -0.964 31.722 32.600 0.143 0.000 1.377 7 M HN 0.267 nan 8.290 nan 0.000 0.415 8 E N -0.044 120.196 120.200 0.066 0.000 2.058 8 E HA -0.180 4.170 4.350 0.000 0.000 0.194 8 E C 1.660 178.288 176.600 0.047 0.000 0.997 8 E CA 2.082 58.511 56.400 0.049 0.000 0.801 8 E CB 0.040 29.761 29.700 0.035 0.000 0.746 8 E HN 0.404 nan 8.360 nan 0.000 0.450 9 T N 1.677 116.257 114.554 0.045 0.000 2.746 9 T HA -0.128 4.222 4.350 0.000 0.000 0.267 9 T C 1.912 176.641 174.700 0.048 0.000 1.039 9 T CA 1.261 63.384 62.100 0.039 0.000 1.142 9 T CB -0.230 68.656 68.868 0.030 0.000 0.866 9 T HN 0.155 nan 8.240 nan 0.000 0.444 10 L N 0.974 122.236 121.223 0.066 0.000 1.989 10 L HA -0.182 4.158 4.340 0.000 0.000 0.211 10 L C 2.686 179.600 176.870 0.073 0.000 1.071 10 L CA 1.521 56.409 54.840 0.080 0.000 0.749 10 L CB -0.578 41.553 42.059 0.120 0.000 0.890 10 L HN 0.270 nan 8.230 nan 0.000 0.431 11 N N -0.116 118.630 118.700 0.077 0.000 2.106 11 N HA -0.191 4.549 4.740 0.000 0.000 0.188 11 N C 1.465 177.004 175.510 0.049 0.000 1.029 11 N CA 1.475 54.566 53.050 0.069 0.000 0.848 11 N CB -0.055 38.475 38.487 0.072 0.000 1.007 11 N HN 0.177 nan 8.380 nan 0.000 0.423 12 D N -0.154 120.271 120.400 0.042 0.000 2.104 12 D HA -0.126 4.514 4.640 0.000 0.000 0.194 12 D C 1.423 177.741 176.300 0.029 0.000 0.994 12 D CA 1.202 55.221 54.000 0.032 0.000 0.830 12 D CB -0.616 40.200 40.800 0.027 0.000 0.959 12 D HN 0.422 nan 8.370 nan 0.000 0.452 13 N N -0.295 118.424 118.700 0.031 0.000 2.270 13 N HA -0.053 4.687 4.740 0.000 0.000 0.181 13 N C 1.573 177.100 175.510 0.028 0.000 1.016 13 N CA 0.045 53.111 53.050 0.027 0.000 0.870 13 N CB -0.020 38.483 38.487 0.027 0.000 0.979 13 N HN -0.002 nan 8.380 nan 0.000 0.431 14 L N 1.614 122.857 121.223 0.034 0.000 2.046 14 L HA -0.113 4.227 4.340 0.000 0.000 0.208 14 L C 1.599 178.484 176.870 0.026 0.000 1.077 14 L CA 1.751 56.609 54.840 0.032 0.000 0.747 14 L CB -0.285 41.797 42.059 0.039 0.000 0.896 14 L HN 0.053 nan 8.230 nan 0.000 0.432 15 K N -1.448 118.968 120.400 0.027 0.000 2.097 15 K HA -0.097 4.223 4.320 0.000 0.000 0.205 15 K C 1.967 178.578 176.600 0.019 0.000 1.050 15 K CA 1.329 57.629 56.287 0.023 0.000 0.938 15 K CB -0.324 32.190 32.500 0.023 0.000 0.718 15 K HN 0.215 nan 8.250 nan 0.000 0.442 16 V N 2.098 122.024 119.914 0.019 0.000 2.287 16 V HA -0.278 3.842 4.120 0.000 0.000 0.248 16 V C 2.205 178.307 176.094 0.014 0.000 1.053 16 V CA 1.766 64.076 62.300 0.015 0.000 1.027 16 V CB -0.414 31.419 31.823 0.015 0.000 0.646 16 V HN 0.270 nan 8.190 nan 0.000 0.447 17 I N -0.262 120.317 120.570 0.016 0.000 2.226 17 I HA -0.258 3.912 4.170 0.000 0.000 0.245 17 I C 2.510 178.635 176.117 0.013 0.000 1.100 17 I CA 1.702 63.010 61.300 0.014 0.000 1.374 17 I CB -0.469 37.540 38.000 0.015 0.000 1.057 17 I HN 0.376 nan 8.210 nan 0.000 0.413 18 E N 0.803 121.012 120.200 0.014 0.000 2.118 18 E HA -0.228 4.122 4.350 0.000 0.000 0.195 18 E C 1.727 178.334 176.600 0.011 0.000 0.992 18 E CA 1.135 57.542 56.400 0.013 0.000 0.804 18 E CB -0.021 29.687 29.700 0.014 0.000 0.741 18 E HN 0.430 nan 8.360 nan 0.000 0.458 19 K N 0.115 120.522 120.400 0.011 0.000 2.374 19 K HA 0.223 4.543 4.320 0.000 0.000 0.196 19 K C 0.050 176.655 176.600 0.009 0.000 1.023 19 K CA -0.258 56.035 56.287 0.010 0.000 1.103 19 K CB 0.945 33.451 32.500 0.010 0.000 0.848 19 K HN -0.011 nan 8.250 nan 0.000 0.528 20 A N 1.380 124.206 122.820 0.009 0.000 2.445 20 A HA 0.025 4.345 4.320 0.000 0.000 0.242 20 A C 0.201 177.790 177.584 0.008 0.000 1.075 20 A CA -0.003 52.039 52.037 0.009 0.000 0.777 20 A CB 0.255 19.260 19.000 0.009 0.000 1.013 20 A HN 0.183 nan 8.150 nan 0.000 0.493 21 D N -0.054 120.350 120.400 0.007 0.000 2.423 21 D HA 0.046 4.686 4.640 0.000 0.000 0.212 21 D C -0.127 176.176 176.300 0.006 0.000 1.060 21 D CA 0.727 54.731 54.000 0.006 0.000 0.872 21 D CB 0.223 41.026 40.800 0.006 0.000 1.012 21 D HN 0.782 nan 8.370 nan 0.000 0.503 22 N N -0.982 117.722 118.700 0.007 0.000 2.571 22 N HA 0.424 5.164 4.740 0.000 0.000 0.273 22 N C 0.386 175.900 175.510 0.008 0.000 1.340 22 N CA -0.635 52.419 53.050 0.007 0.000 0.789 22 N CB 1.370 39.860 38.487 0.006 0.000 1.514 22 N HN -0.230 nan 8.380 nan 0.000 0.499 23 A N 0.204 123.028 122.820 0.008 0.000 1.933 23 A HA 0.066 4.386 4.320 0.000 0.000 0.218 23 A C 2.090 179.679 177.584 0.009 0.000 1.175 23 A CA 1.911 53.953 52.037 0.009 0.000 0.628 23 A CB -1.511 17.495 19.000 0.010 0.000 0.814 23 A HN 0.872 nan 8.150 nan 0.000 0.444 24 A N -0.551 122.274 122.820 0.008 0.000 1.908 24 A HA -0.240 4.080 4.320 0.000 0.000 0.218 24 A C 2.112 179.699 177.584 0.007 0.000 1.181 24 A CA 1.766 53.807 52.037 0.007 0.000 0.627 24 A CB -0.581 18.422 19.000 0.006 0.000 0.818 24 A HN 0.655 nan 8.150 nan 0.000 0.445 25 Q N -0.559 119.245 119.800 0.007 0.000 2.084 25 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 25 Q C 2.141 178.145 176.000 0.008 0.000 0.978 25 Q CA 1.746 57.553 55.803 0.007 0.000 0.844 25 Q CB -0.361 28.382 28.738 0.008 0.000 0.898 25 Q HN 0.515 nan 8.270 nan 0.000 0.426 26 V N 1.164 121.083 119.914 0.009 0.000 2.307 26 V HA -0.259 3.861 4.120 0.000 0.000 0.245 26 V C 2.032 178.131 176.094 0.008 0.000 1.045 26 V CA 1.767 64.073 62.300 0.009 0.000 1.024 26 V CB -0.484 31.345 31.823 0.010 0.000 0.651 26 V HN 0.284 nan 8.190 nan 0.000 0.449 27 K N 0.035 120.439 120.400 0.006 0.000 2.032 27 K HA -0.217 4.103 4.320 0.000 0.000 0.209 27 K C 1.956 178.558 176.600 0.002 0.000 1.048 27 K CA 1.959 58.248 56.287 0.003 0.000 0.927 27 K CB -0.388 32.115 32.500 0.004 0.000 0.712 27 K HN 0.446 nan 8.250 nan 0.000 0.441 28 D N 0.543 120.946 120.400 0.004 0.000 2.104 28 D HA -0.160 4.480 4.640 0.000 0.000 0.194 28 D C 1.834 178.137 176.300 0.006 0.000 0.994 28 D CA 1.526 55.529 54.000 0.004 0.000 0.830 28 D CB -0.317 40.486 40.800 0.005 0.000 0.959 28 D HN 0.235 nan 8.370 nan 0.000 0.452 29 A N 0.438 123.263 122.820 0.008 0.000 1.902 29 A HA -0.105 4.215 4.320 0.000 0.000 0.217 29 A C 2.375 179.967 177.584 0.013 0.000 1.181 29 A CA 0.929 52.973 52.037 0.012 0.000 0.623 29 A CB -0.800 18.208 19.000 0.014 0.000 0.818 29 A HN 0.209 nan 8.150 nan 0.000 0.443 30 L N -0.731 120.498 121.223 0.011 0.000 2.083 30 L HA -0.150 4.190 4.340 0.000 0.000 0.209 30 L C 2.757 179.632 176.870 0.008 0.000 1.083 30 L CA 1.646 56.493 54.840 0.011 0.000 0.752 30 L CB -0.756 41.307 42.059 0.007 0.000 0.899 30 L HN 0.345 nan 8.230 nan 0.000 0.433 31 T N -0.478 114.077 114.554 0.001 0.000 2.746 31 T HA -0.195 4.155 4.350 0.000 0.000 0.267 31 T C 1.917 176.617 174.700 -0.000 0.000 1.039 31 T CA 1.297 63.395 62.100 -0.004 0.000 1.142 31 T CB -0.061 68.803 68.868 -0.007 0.000 0.866 31 T HN 0.283 nan 8.240 nan 0.000 0.444 32 K N 0.628 121.031 120.400 0.005 0.000 2.057 32 K HA 0.068 4.388 4.320 0.000 0.000 0.206 32 K C 2.401 179.008 176.600 0.012 0.000 1.050 32 K CA 1.169 57.460 56.287 0.007 0.000 0.935 32 K CB -0.220 32.286 32.500 0.010 0.000 0.715 32 K HN 0.331 nan 8.250 nan 0.000 0.439 33 M N 0.393 120.004 119.600 0.019 0.000 2.117 33 M HA -0.170 4.310 4.480 0.000 0.000 0.262 33 M C 2.457 178.774 176.300 0.028 0.000 1.065 33 M CA 1.632 56.950 55.300 0.031 0.000 1.114 33 M CB -0.438 32.186 32.600 0.040 0.000 1.361 33 M HN 0.216 nan 8.290 nan 0.000 0.408 34 A N 0.571 123.403 122.820 0.019 0.000 1.908 34 A HA -0.110 4.210 4.320 0.000 0.000 0.218 34 A C 2.396 179.978 177.584 -0.004 0.000 1.181 34 A CA 2.107 54.152 52.037 0.013 0.000 0.627 34 A CB -0.992 18.009 19.000 0.002 0.000 0.818 34 A HN 0.510 nan 8.150 nan 0.000 0.445 35 A N -0.236 122.578 122.820 -0.009 0.000 1.877 35 A HA 0.158 4.478 4.320 0.000 0.000 0.216 35 A C 2.530 180.099 177.584 -0.025 0.000 1.186 35 A CA 2.190 54.217 52.037 -0.018 0.000 0.620 35 A CB -1.070 17.922 19.000 -0.013 0.000 0.822 35 A HN 1.093 nan 8.150 nan 0.000 0.443 36 A N -0.162 122.648 122.820 -0.016 0.000 1.902 36 A HA 0.153 4.473 4.320 0.000 0.000 0.217 36 A C 2.513 180.048 177.584 -0.081 0.000 1.181 36 A CA 2.160 54.181 52.037 -0.026 0.000 0.623 36 A CB -1.032 17.971 19.000 0.006 0.000 0.818 36 A HN 1.066 nan 8.150 nan 0.000 0.443 37 A N -0.198 122.585 122.820 -0.062 0.000 1.902 37 A HA 0.172 4.492 4.320 0.000 0.000 0.217 37 A C 2.491 179.950 177.584 -0.210 0.000 1.181 37 A CA 2.062 54.016 52.037 -0.137 0.000 0.623 37 A CB -0.974 18.061 19.000 0.058 0.000 0.818 37 A HN 1.060 nan 8.150 nan 0.000 0.443 38 A N -0.392 122.377 122.820 -0.085 0.000 1.930 38 A HA -0.164 4.156 4.320 0.000 0.000 0.217 38 A C 1.813 179.367 177.584 -0.049 0.000 1.175 38 A CA 2.043 54.045 52.037 -0.058 0.000 0.627 38 A CB -0.611 18.359 19.000 -0.050 0.000 0.815 38 A HN 0.538 nan 8.150 nan 0.000 0.443 39 D N -0.607 119.751 120.400 -0.071 0.000 2.224 39 D HA 0.102 4.742 4.640 0.000 0.000 0.205 39 D C 1.838 178.093 176.300 -0.076 0.000 0.965 39 D CA 1.050 55.023 54.000 -0.046 0.000 0.852 39 D CB -0.086 40.692 40.800 -0.037 0.000 0.947 39 D HN 0.347 nan 8.370 nan 0.000 0.494 40 A N -0.731 121.952 122.820 -0.228 0.000 2.167 40 A HA -0.023 4.297 4.320 0.000 0.000 0.214 40 A C 1.793 179.162 177.584 -0.357 0.000 1.151 40 A CA 0.282 52.105 52.037 -0.357 0.000 0.735 40 A CB -1.128 17.452 19.000 -0.700 0.000 0.802 40 A HN 0.535 nan 8.150 nan 0.000 0.467 41 W N 1.987 123.021 121.300 -0.444 0.000 2.321 41 W HA -0.271 4.389 4.660 0.000 0.000 0.306 41 W C 2.096 178.594 176.519 -0.035 0.000 1.217 41 W CA 2.462 59.651 57.345 -0.260 0.000 1.257 41 W CB -0.014 29.344 29.460 -0.170 0.000 1.145 41 W HN 0.398 nan 8.180 nan 0.000 0.509 42 S N -0.590 115.166 115.700 0.093 0.000 2.575 42 S HA 0.469 4.939 4.470 0.000 0.000 0.215 42 S C 0.716 175.302 174.600 -0.023 0.000 0.966 42 S CA -0.017 58.181 58.200 -0.004 0.000 0.911 42 S CB -0.604 62.679 63.200 0.139 0.000 0.780 42 S HN 0.276 nan 8.310 nan 0.000 0.514 43 A N 1.747 124.598 122.820 0.052 0.000 2.407 43 A HA 0.551 4.871 4.320 0.000 0.000 0.248 43 A C 0.261 177.793 177.584 -0.086 0.000 1.082 43 A CA -0.197 51.863 52.037 0.038 0.000 0.785 43 A CB 0.125 19.194 19.000 0.115 0.000 1.020 43 A HN 0.273 nan 8.150 nan 0.000 0.489 44 T N 4.847 119.287 114.554 -0.190 0.000 2.756 44 T HA 0.516 4.866 4.350 0.000 0.000 0.290 44 T C -2.497 171.987 174.700 -0.359 0.000 0.985 44 T CA -0.788 61.096 62.100 -0.361 0.000 0.955 44 T CB 0.988 69.703 68.868 -0.255 0.000 0.930 44 T HN 0.587 nan 8.240 nan 0.000 0.451 45 P HA 0.212 nan 4.420 nan 0.000 0.271 45 P C -2.178 174.986 177.300 -0.226 0.000 1.218 45 P CA -1.514 61.377 63.100 -0.349 0.000 0.780 45 P CB 0.620 32.052 31.700 -0.448 0.000 0.901 46 P HA -0.190 nan 4.420 nan 0.000 0.218 46 P C 1.117 178.366 177.300 -0.085 0.000 1.154 46 P CA 2.120 65.169 63.100 -0.086 0.000 0.872 46 P CB -0.124 31.547 31.700 -0.048 0.000 0.790 47 K N -1.112 119.245 120.400 -0.071 0.000 2.504 47 K HA 0.055 4.375 4.320 0.000 0.000 0.195 47 K C 1.227 177.781 176.600 -0.077 0.000 1.036 47 K CA 0.641 56.903 56.287 -0.041 0.000 0.984 47 K CB -0.153 32.361 32.500 0.023 0.000 0.788 47 K HN 0.263 nan 8.250 nan 0.000 0.488 48 L N 0.320 121.442 121.223 -0.168 0.000 2.959 48 L HA 0.130 4.470 4.340 0.000 0.000 0.259 48 L C 1.361 178.115 176.870 -0.194 0.000 1.185 48 L CA -0.154 54.556 54.840 -0.217 0.000 0.998 48 L CB 0.245 42.070 42.059 -0.389 0.000 1.337 48 L HN 0.024 nan 8.230 nan 0.000 0.555 49 E N 1.322 121.432 120.200 -0.150 0.000 2.204 49 E HA -0.196 4.154 4.350 0.000 0.000 0.195 49 E C 0.951 177.491 176.600 -0.100 0.000 0.990 49 E CA 1.411 57.736 56.400 -0.125 0.000 0.821 49 E CB 0.121 29.764 29.700 -0.096 0.000 0.750 49 E HN 0.654 nan 8.360 nan 0.000 0.477 50 D N 0.416 120.765 120.400 -0.085 0.000 2.340 50 D HA -0.023 4.617 4.640 0.000 0.000 0.220 50 D C 0.451 176.709 176.300 -0.069 0.000 1.039 50 D CA 0.262 54.223 54.000 -0.065 0.000 0.866 50 D CB 0.238 41.010 40.800 -0.047 0.000 0.913 50 D HN -0.073 nan 8.370 nan 0.000 0.523 51 K N 1.018 121.362 120.400 -0.094 0.000 2.118 51 K HA 0.267 4.587 4.320 0.000 0.000 0.254 51 K C 0.174 176.709 176.600 -0.107 0.000 0.961 51 K CA -0.634 55.596 56.287 -0.095 0.000 0.876 51 K CB 2.044 34.475 32.500 -0.115 0.000 1.077 51 K HN -0.019 nan 8.250 nan 0.000 0.440 52 S N 2.036 117.682 115.700 -0.090 0.000 2.572 52 S HA 0.080 4.550 4.470 0.000 0.000 0.279 52 S C -1.278 173.237 174.600 -0.141 0.000 1.341 52 S CA -0.939 57.206 58.200 -0.091 0.000 1.043 52 S CB 0.381 63.547 63.200 -0.057 0.000 0.887 52 S HN 0.352 nan 8.310 nan 0.000 0.516 53 P HA -0.061 nan 4.420 nan 0.000 0.223 53 P C 0.355 177.484 177.300 -0.284 0.000 1.144 53 P CA 1.127 64.104 63.100 -0.205 0.000 0.783 53 P CB -0.020 31.592 31.700 -0.147 0.000 0.771 54 D N -0.440 119.845 120.400 -0.191 0.000 2.369 54 D HA 0.002 4.642 4.640 0.000 0.000 0.211 54 D C 0.428 176.708 176.300 -0.032 0.000 1.077 54 D CA -0.112 53.809 54.000 -0.132 0.000 0.842 54 D CB 0.023 40.851 40.800 0.047 0.000 0.947 54 D HN 0.043 nan 8.370 nan 0.000 0.509 55 S N -0.366 115.268 115.700 -0.110 0.000 2.584 55 S HA 0.179 4.649 4.470 0.000 0.000 0.270 55 S C -1.495 173.165 174.600 0.101 0.000 1.346 55 S CA -0.896 57.301 58.200 -0.005 0.000 1.018 55 S CB 1.474 64.639 63.200 -0.057 0.000 0.899 55 S HN -0.132 nan 8.310 nan 0.000 0.542 56 P HA -0.080 nan 4.420 nan 0.000 0.216 56 P C 1.059 178.428 177.300 0.116 0.000 1.150 56 P CA 1.286 64.486 63.100 0.167 0.000 0.837 56 P CB -0.009 31.747 31.700 0.094 0.000 0.786 57 E N -1.330 118.893 120.200 0.039 0.000 2.051 57 E HA -0.133 4.217 4.350 0.000 0.000 0.192 57 E C 2.006 178.499 176.600 -0.178 0.000 0.991 57 E CA 1.290 57.672 56.400 -0.031 0.000 0.799 57 E CB -0.722 28.925 29.700 -0.087 0.000 0.748 57 E HN 0.123 nan 8.360 nan 0.000 0.449 58 M N -0.047 119.425 119.600 -0.214 0.000 2.254 58 M HA -0.082 4.399 4.480 0.000 0.000 0.265 58 M C 1.920 178.085 176.300 -0.226 0.000 1.066 58 M CA 1.444 56.576 55.300 -0.280 0.000 1.123 58 M CB -0.867 31.519 32.600 -0.356 0.000 1.388 58 M HN 0.244 nan 8.290 nan 0.000 0.425 59 H N -0.591 118.434 119.070 -0.075 0.000 2.353 59 H HA -0.145 4.411 4.556 0.000 0.000 0.300 59 H C 1.721 177.045 175.328 -0.007 0.000 1.090 59 H CA 1.895 57.911 56.048 -0.053 0.000 1.327 59 H CB -0.453 29.304 29.762 -0.009 0.000 1.383 59 H HN 0.383 nan 8.280 nan 0.000 0.508 60 D N 0.315 120.809 120.400 0.157 0.000 2.144 60 D HA -0.167 4.473 4.640 0.000 0.000 0.199 60 D C 2.189 178.600 176.300 0.184 0.000 0.984 60 D CA 0.541 54.652 54.000 0.186 0.000 0.834 60 D CB -0.377 40.573 40.800 0.251 0.000 0.955 60 D HN 0.159 nan 8.370 nan 0.000 0.465 61 F N 1.191 121.077 119.950 -0.106 0.000 2.069 61 F HA -0.091 4.436 4.527 0.000 0.000 0.298 61 F C 2.328 178.008 175.800 -0.200 0.000 1.113 61 F CA 1.626 59.499 58.000 -0.212 0.000 1.214 61 F CB -0.229 38.505 39.000 -0.443 0.000 0.978 61 F HN -0.154 nan 8.300 nan 0.000 0.474 62 R N -0.909 119.437 120.500 -0.257 0.000 2.081 62 R HA -0.198 4.142 4.340 0.000 0.000 0.235 62 R C 2.507 178.587 176.300 -0.367 0.000 1.131 62 R CA 1.415 57.194 56.100 -0.535 0.000 0.960 62 R CB -0.973 28.852 30.300 -0.792 0.000 0.856 62 R HN 0.462 nan 8.270 nan 0.000 0.436 63 H N 0.036 118.972 119.070 -0.225 0.000 2.353 63 H HA -0.119 4.437 4.556 0.000 0.000 0.298 63 H C 1.922 177.282 175.328 0.054 0.000 1.103 63 H CA 1.905 57.969 56.048 0.027 0.000 1.293 63 H CB -0.094 29.742 29.762 0.124 0.000 1.372 63 H HN 0.336 nan 8.280 nan 0.000 0.501 64 G N -0.554 108.202 108.800 -0.073 0.000 2.432 64 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 64 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 64 G C 1.638 176.375 174.900 -0.273 0.000 1.135 64 G CA 0.547 45.524 45.100 -0.204 0.000 0.767 64 G HN 0.389 nan 8.290 nan 0.000 0.550 65 F N -0.928 118.925 119.950 -0.162 0.000 2.206 65 F HA 0.060 4.587 4.527 0.000 0.000 0.298 65 F C 2.528 178.422 175.800 0.157 0.000 1.090 65 F CA 0.184 58.162 58.000 -0.037 0.000 1.323 65 F CB -0.051 38.923 39.000 -0.043 0.000 1.028 65 F HN 0.056 nan 8.300 nan 0.000 0.492 66 W N 0.526 121.957 121.300 0.217 0.000 2.321 66 W HA -0.223 4.437 4.660 0.000 0.000 0.306 66 W C 2.270 178.772 176.519 -0.029 0.000 1.217 66 W CA 0.824 58.212 57.345 0.071 0.000 1.257 66 W CB -1.116 28.349 29.460 0.008 0.000 1.145 66 W HN -0.023 nan 8.180 nan 0.000 0.509 67 I N -0.528 120.110 120.570 0.113 0.000 2.179 67 I HA -0.264 3.906 4.170 0.000 0.000 0.242 67 I C 2.374 178.532 176.117 0.069 0.000 1.088 67 I CA 1.162 62.481 61.300 0.032 0.000 1.357 67 I CB -1.738 36.246 38.000 -0.027 0.000 1.051 67 I HN -0.045 nan 8.210 nan 0.000 0.409 68 L N 0.917 122.191 121.223 0.086 0.000 2.012 68 L HA -0.181 4.159 4.340 0.000 0.000 0.210 68 L C 2.441 179.391 176.870 0.132 0.000 1.073 68 L CA 1.756 56.659 54.840 0.105 0.000 0.748 68 L CB -0.459 41.691 42.059 0.152 0.000 0.891 68 L HN 0.086 nan 8.230 nan 0.000 0.431 69 I N -0.947 119.730 120.570 0.179 0.000 2.226 69 I HA -0.257 3.913 4.170 0.000 0.000 0.245 69 I C 2.451 178.647 176.117 0.132 0.000 1.100 69 I CA 1.397 62.787 61.300 0.150 0.000 1.374 69 I CB -1.025 37.077 38.000 0.169 0.000 1.057 69 I HN 0.415 nan 8.210 nan 0.000 0.413 70 G N -0.117 108.758 108.800 0.126 0.000 2.440 70 G HA2 -0.259 3.702 3.960 0.000 0.000 0.218 70 G HA3 -0.259 3.702 3.960 0.000 0.000 0.218 70 G C 1.567 176.521 174.900 0.090 0.000 1.154 70 G CA 0.508 45.685 45.100 0.128 0.000 0.767 70 G HN 0.416 nan 8.290 nan 0.000 0.552 71 Q N -0.347 119.490 119.800 0.062 0.000 2.119 71 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 71 Q C 2.583 178.601 176.000 0.030 0.000 0.972 71 Q CA 0.713 56.535 55.803 0.030 0.000 0.847 71 Q CB -0.125 28.629 28.738 0.026 0.000 0.903 71 Q HN 0.528 nan 8.270 nan 0.000 0.433 72 I N 0.145 120.750 120.570 0.059 0.000 2.252 72 I HA -0.312 3.858 4.170 0.000 0.000 0.245 72 I C 2.574 178.724 176.117 0.054 0.000 1.102 72 I CA 1.292 62.623 61.300 0.052 0.000 1.385 72 I CB -0.496 37.541 38.000 0.061 0.000 1.064 72 I HN 0.374 nan 8.210 nan 0.000 0.414 73 H N 0.754 119.808 119.070 -0.026 0.000 2.289 73 H HA -0.289 4.267 4.556 0.000 0.000 0.296 73 H C 1.806 177.094 175.328 -0.067 0.000 1.091 73 H CA 2.413 58.417 56.048 -0.073 0.000 1.274 73 H CB -0.011 29.723 29.762 -0.047 0.000 1.364 73 H HN 0.317 nan 8.280 nan 0.000 0.490 74 D N -0.070 120.173 120.400 -0.261 0.000 2.117 74 D HA -0.057 4.583 4.640 0.000 0.000 0.198 74 D C 2.375 178.643 176.300 -0.053 0.000 0.982 74 D CA 1.380 55.261 54.000 -0.197 0.000 0.828 74 D CB -0.282 40.434 40.800 -0.140 0.000 0.967 74 D HN 0.508 nan 8.370 nan 0.000 0.464 75 A N 0.026 122.826 122.820 -0.033 0.000 1.940 75 A HA -0.141 4.179 4.320 0.000 0.000 0.219 75 A C 2.089 179.671 177.584 -0.004 0.000 1.176 75 A CA 1.160 53.193 52.037 -0.007 0.000 0.631 75 A CB -0.804 18.197 19.000 0.001 0.000 0.814 75 A HN 0.380 nan 8.150 nan 0.000 0.446 76 L N -1.044 120.162 121.223 -0.028 0.000 2.093 76 L HA -0.126 4.214 4.340 0.000 0.000 0.208 76 L C 2.320 179.170 176.870 -0.033 0.000 1.085 76 L CA 1.926 56.742 54.840 -0.041 0.000 0.755 76 L CB -0.717 41.303 42.059 -0.064 0.000 0.904 76 L HN 0.485 nan 8.230 nan 0.000 0.435 77 H N -0.357 118.712 119.070 -0.002 0.000 2.319 77 H HA -0.138 4.418 4.556 0.000 0.000 0.299 77 H C 2.302 177.621 175.328 -0.014 0.000 1.092 77 H CA 2.173 58.215 56.048 -0.010 0.000 1.302 77 H CB -0.342 29.390 29.762 -0.050 0.000 1.373 77 H HN 0.339 nan 8.280 nan 0.000 0.497 78 L N -0.092 121.196 121.223 0.109 0.000 2.046 78 L HA -0.152 4.188 4.340 0.000 0.000 0.208 78 L C 2.896 179.789 176.870 0.039 0.000 1.077 78 L CA 1.021 55.893 54.840 0.052 0.000 0.747 78 L CB -0.525 41.550 42.059 0.027 0.000 0.896 78 L HN 0.203 nan 8.230 nan 0.000 0.432 79 A N 0.316 123.155 122.820 0.032 0.000 1.933 79 A HA -0.226 4.094 4.320 0.000 0.000 0.218 79 A C 2.005 179.606 177.584 0.028 0.000 1.175 79 A CA 2.065 54.116 52.037 0.023 0.000 0.628 79 A CB -0.823 18.185 19.000 0.014 0.000 0.814 79 A HN 0.537 nan 8.150 nan 0.000 0.444 80 N N -0.423 118.301 118.700 0.041 0.000 2.223 80 N HA -0.138 4.602 4.740 0.000 0.000 0.185 80 N C 1.335 176.873 175.510 0.046 0.000 1.016 80 N CA 1.170 54.248 53.050 0.047 0.000 0.863 80 N CB -0.144 38.389 38.487 0.076 0.000 0.983 80 N HN 0.619 nan 8.380 nan 0.000 0.429 81 E N -0.215 120.014 120.200 0.048 0.000 2.482 81 E HA 0.022 4.372 4.350 0.000 0.000 0.196 81 E C 1.003 177.616 176.600 0.020 0.000 1.047 81 E CA 0.215 56.634 56.400 0.031 0.000 0.869 81 E CB 0.162 29.877 29.700 0.025 0.000 0.836 81 E HN 0.441 nan 8.360 nan 0.000 0.520 82 G N 2.042 110.855 108.800 0.020 0.000 2.143 82 G HA2 -0.325 3.635 3.960 0.000 0.000 0.249 82 G HA3 -0.325 3.635 3.960 0.000 0.000 0.249 82 G C 0.117 175.024 174.900 0.012 0.000 0.981 82 G CA 0.026 45.135 45.100 0.014 0.000 0.665 82 G HN 0.192 nan 8.290 nan 0.000 0.528 83 K N 1.208 121.616 120.400 0.013 0.000 2.187 83 K HA 0.437 4.757 4.320 0.000 0.000 0.242 83 K C 1.783 178.389 176.600 0.010 0.000 1.179 83 K CA -0.202 56.091 56.287 0.010 0.000 1.097 83 K CB 0.925 33.430 32.500 0.009 0.000 1.634 83 K HN 0.148 nan 8.250 nan 0.000 0.335 84 V N 1.981 121.900 119.914 0.009 0.000 2.231 84 V HA -0.340 3.780 4.120 0.000 0.000 0.248 84 V C 2.168 178.267 176.094 0.007 0.000 1.054 84 V CA 1.705 64.010 62.300 0.008 0.000 1.015 84 V CB -0.315 31.513 31.823 0.008 0.000 0.638 84 V HN 0.647 nan 8.190 nan 0.000 0.444 85 K N -0.246 120.158 120.400 0.006 0.000 2.063 85 K HA -0.245 4.075 4.320 0.000 0.000 0.208 85 K C 2.188 178.791 176.600 0.005 0.000 1.048 85 K CA 1.947 58.237 56.287 0.005 0.000 0.928 85 K CB -0.266 32.237 32.500 0.004 0.000 0.713 85 K HN 0.492 nan 8.250 nan 0.000 0.442 86 E N 0.609 120.811 120.200 0.005 0.000 2.077 86 E HA -0.155 4.195 4.350 0.000 0.000 0.193 86 E C 1.882 178.485 176.600 0.005 0.000 0.989 86 E CA 1.325 57.727 56.400 0.004 0.000 0.800 86 E CB -0.162 29.540 29.700 0.003 0.000 0.746 86 E HN 0.342 nan 8.360 nan 0.000 0.452 87 A N 0.617 123.442 122.820 0.008 0.000 1.898 87 A HA -0.237 4.083 4.320 0.000 0.000 0.216 87 A C 2.060 179.648 177.584 0.008 0.000 1.181 87 A CA 1.410 53.452 52.037 0.009 0.000 0.620 87 A CB -0.418 18.589 19.000 0.011 0.000 0.819 87 A HN 0.187 nan 8.150 nan 0.000 0.442 88 Q N -0.621 119.184 119.800 0.008 0.000 2.084 88 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 88 Q C 2.442 178.446 176.000 0.007 0.000 0.978 88 Q CA 1.447 57.255 55.803 0.008 0.000 0.844 88 Q CB -0.387 28.356 28.738 0.008 0.000 0.898 88 Q HN 0.687 nan 8.270 nan 0.000 0.426 89 A N 1.049 123.872 122.820 0.005 0.000 1.902 89 A HA -0.144 4.176 4.320 0.000 0.000 0.217 89 A C 2.299 179.885 177.584 0.003 0.000 1.181 89 A CA 1.605 53.644 52.037 0.004 0.000 0.623 89 A CB -0.810 18.192 19.000 0.003 0.000 0.818 89 A HN 0.413 nan 8.150 nan 0.000 0.443 90 A N -0.096 122.726 122.820 0.003 0.000 1.908 90 A HA 0.116 4.437 4.320 0.000 0.000 0.218 90 A C 2.501 180.088 177.584 0.005 0.000 1.181 90 A CA 2.210 54.249 52.037 0.002 0.000 0.627 90 A CB -1.014 17.987 19.000 0.001 0.000 0.818 90 A HN 1.091 nan 8.150 nan 0.000 0.445 91 A N -0.560 122.265 122.820 0.008 0.000 1.930 91 A HA -0.125 4.195 4.320 0.000 0.000 0.217 91 A C 1.941 179.531 177.584 0.010 0.000 1.175 91 A CA 1.998 54.042 52.037 0.011 0.000 0.627 91 A CB -0.458 18.550 19.000 0.014 0.000 0.815 91 A HN 0.574 nan 8.150 nan 0.000 0.443 92 E N 0.050 120.255 120.200 0.008 0.000 2.077 92 E HA -0.217 4.133 4.350 0.000 0.000 0.193 92 E C 2.097 178.699 176.600 0.003 0.000 0.989 92 E CA 1.667 58.071 56.400 0.006 0.000 0.800 92 E CB -0.246 29.458 29.700 0.006 0.000 0.746 92 E HN 0.727 nan 8.360 nan 0.000 0.452 93 Q N -0.497 119.304 119.800 0.002 0.000 2.291 93 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 93 Q C 2.129 178.127 176.000 -0.004 0.000 0.970 93 Q CA 1.119 56.922 55.803 -0.001 0.000 0.876 93 Q CB -0.202 28.535 28.738 -0.001 0.000 0.935 93 Q HN 0.395 nan 8.270 nan 0.000 0.455 94 L N -1.222 120.001 121.223 -0.000 0.000 2.275 94 L HA -0.045 4.295 4.340 0.000 0.000 0.215 94 L C 1.630 178.489 176.870 -0.018 0.000 1.119 94 L CA 1.539 56.378 54.840 -0.003 0.000 0.790 94 L CB -0.339 41.726 42.059 0.011 0.000 0.919 94 L HN -0.140 nan 8.230 nan 0.000 0.443 95 K N -0.151 120.240 120.400 -0.015 0.000 2.152 95 K HA -0.128 4.192 4.320 0.000 0.000 0.206 95 K C 2.065 178.637 176.600 -0.046 0.000 1.048 95 K CA 1.628 57.899 56.287 -0.026 0.000 0.933 95 K CB -0.561 31.934 32.500 -0.008 0.000 0.721 95 K HN 0.508 nan 8.250 nan 0.000 0.447 96 C N 0.378 119.658 119.300 -0.034 0.000 2.413 96 C HA -0.125 4.335 4.460 0.000 0.000 0.277 96 C C 2.690 177.642 174.990 -0.062 0.000 1.265 96 C CA 1.175 60.170 59.018 -0.038 0.000 1.752 96 C CB -0.949 26.777 27.740 -0.022 0.000 1.998 96 C HN 0.535 nan 8.230 nan 0.000 0.489 97 T N 0.004 114.517 114.554 -0.067 0.000 2.770 97 T HA -0.141 4.209 4.350 0.000 0.000 0.263 97 T C 1.863 176.455 174.700 -0.179 0.000 1.039 97 T CA 1.749 63.792 62.100 -0.095 0.000 1.142 97 T CB -0.474 68.355 68.868 -0.066 0.000 0.868 97 T HN 0.625 nan 8.240 nan 0.000 0.435 98 C N 2.049 121.229 119.300 -0.200 0.000 2.388 98 C HA -0.143 4.317 4.460 0.000 0.000 0.277 98 C C 2.657 177.314 174.990 -0.555 0.000 1.210 98 C CA 0.884 59.668 59.018 -0.391 0.000 1.743 98 C CB -1.599 25.989 27.740 -0.254 0.000 2.047 98 C HN 0.646 nan 8.230 nan 0.000 0.458 99 N N 1.117 119.654 118.700 -0.271 0.000 2.166 99 N HA -0.069 4.671 4.740 0.000 0.000 0.186 99 N C 1.852 177.291 175.510 -0.118 0.000 1.019 99 N CA 1.186 54.147 53.050 -0.148 0.000 0.856 99 N CB -0.232 38.224 38.487 -0.052 0.000 0.993 99 N HN 0.565 nan 8.380 nan 0.000 0.426 100 A N 0.342 123.085 122.820 -0.129 0.000 1.902 100 A HA -0.179 4.141 4.320 0.000 0.000 0.217 100 A C 2.472 179.980 177.584 -0.128 0.000 1.181 100 A CA 1.144 53.118 52.037 -0.105 0.000 0.623 100 A CB -1.112 17.839 19.000 -0.082 0.000 0.818 100 A HN 0.553 nan 8.150 nan 0.000 0.443 101 C N -0.793 118.412 119.300 -0.157 0.000 2.466 101 C HA -0.033 4.427 4.460 0.000 0.000 0.278 101 C C 2.526 177.537 174.990 0.036 0.000 1.288 101 C CA 1.179 60.143 59.018 -0.090 0.000 1.722 101 C CB -1.593 26.064 27.740 -0.139 0.000 2.017 101 C HN 0.743 nan 8.230 nan 0.000 0.488 102 H N -0.198 118.860 119.070 -0.020 0.000 2.319 102 H HA -0.186 4.370 4.556 0.000 0.000 0.299 102 H C 2.437 177.744 175.328 -0.034 0.000 1.092 102 H CA 1.809 57.860 56.048 0.005 0.000 1.302 102 H CB -0.186 29.582 29.762 0.011 0.000 1.373 102 H HN 0.604 nan 8.280 nan 0.000 0.497 103 Q N 0.723 120.555 119.800 0.052 0.000 2.112 103 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 103 Q C 2.027 177.966 176.000 -0.103 0.000 0.987 103 Q CA 1.495 57.283 55.803 -0.025 0.000 0.858 103 Q CB 0.054 28.760 28.738 -0.053 0.000 0.905 103 Q HN 0.489 nan 8.270 nan 0.000 0.420 104 K N -1.139 119.117 120.400 -0.241 0.000 2.128 104 K HA -0.039 4.281 4.320 0.000 0.000 0.202 104 K C 1.125 177.460 176.600 -0.442 0.000 1.050 104 K CA 0.956 56.929 56.287 -0.525 0.000 0.966 104 K CB 0.336 32.184 32.500 -1.086 0.000 0.759 104 K HN 0.273 nan 8.250 nan 0.000 0.454 105 Y N -0.648 119.697 120.300 0.075 0.000 2.499 105 Y HA 0.222 4.772 4.550 0.000 0.000 0.253 105 Y C 1.052 176.986 175.900 0.056 0.000 1.105 105 Y CA -0.831 57.309 58.100 0.068 0.000 1.240 105 Y CB 0.839 39.374 38.460 0.125 0.000 1.289 105 Y HN -0.146 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.606 120.500 0.177 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.151 56.100 0.085 0.000 0.921 106 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535