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 3kiq_1_t DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.302 30.300 0.004 0.000 0.687 9 N N 2.716 121.420 118.700 0.006 0.000 2.305 9 N HA 0.086 4.826 4.740 -0.000 0.000 0.232 9 N C -0.576 174.939 175.510 0.007 0.000 1.274 9 N CA 0.798 53.852 53.050 0.008 0.000 0.870 9 N CB 0.637 39.129 38.487 0.008 0.000 1.105 9 N HN 0.108 nan 8.380 nan 0.000 0.436 10 L N 0.212 121.441 121.223 0.009 0.000 2.811 10 L HA 0.118 4.458 4.340 -0.000 0.000 0.251 10 L C -0.588 176.289 176.870 0.012 0.000 0.971 10 L CA -0.308 54.537 54.840 0.008 0.000 0.990 10 L CB 0.443 42.505 42.059 0.006 0.000 1.320 10 L HN 0.378 nan 8.230 nan 0.000 0.473 11 S N 3.395 119.102 115.700 0.012 0.000 3.679 11 S HA 0.251 4.721 4.470 -0.000 0.000 0.178 11 S C 1.318 175.929 174.600 0.018 0.000 0.971 11 S CA 0.641 58.850 58.200 0.015 0.000 1.090 11 S CB -0.356 62.851 63.200 0.012 0.000 1.529 11 S HN 0.791 nan 8.310 nan 0.000 0.480 12 A N 0.629 123.462 122.820 0.021 0.000 2.324 12 A HA 0.329 4.649 4.320 -0.000 0.000 0.220 12 A C 1.486 179.095 177.584 0.042 0.000 1.209 12 A CA -0.108 51.943 52.037 0.023 0.000 0.918 12 A CB 0.001 19.009 19.000 0.013 0.000 0.959 12 A HN 0.524 nan 8.150 nan 0.000 0.507 13 L N 0.565 121.818 121.223 0.049 0.000 2.131 13 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 13 L C 2.263 179.178 176.870 0.075 0.000 1.092 13 L CA 2.076 56.964 54.840 0.080 0.000 0.759 13 L CB -0.642 41.453 42.059 0.060 0.000 0.903 13 L HN 0.484 nan 8.230 nan 0.000 0.435 14 K N -0.352 120.074 120.400 0.044 0.000 2.059 14 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 14 K C 2.389 179.016 176.600 0.044 0.000 1.050 14 K CA 1.386 57.692 56.287 0.032 0.000 0.927 14 K CB 0.001 32.514 32.500 0.022 0.000 0.714 14 K HN 0.104 nan 8.250 nan 0.000 0.447 15 R N -0.096 120.437 120.500 0.055 0.000 2.091 15 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 15 R C 2.310 178.679 176.300 0.114 0.000 1.136 15 R CA 1.739 57.878 56.100 0.064 0.000 0.959 15 R CB -0.982 29.348 30.300 0.050 0.000 0.856 15 R HN 0.600 nan 8.270 nan 0.000 0.437 16 H N 0.490 119.561 119.070 0.002 0.000 2.299 16 H HA -0.037 4.519 4.556 -0.000 0.000 0.302 16 H C 2.094 177.423 175.328 0.003 0.000 1.078 16 H CA 1.441 57.490 56.048 0.002 0.000 1.323 16 H CB 0.283 30.046 29.762 0.002 0.000 1.381 16 H HN 0.072 nan 8.280 nan 0.000 0.498 17 R N 0.351 120.814 120.500 -0.061 0.000 2.103 17 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 17 R C 2.629 178.889 176.300 -0.068 0.000 1.142 17 R CA 1.818 57.837 56.100 -0.134 0.000 0.960 17 R CB -0.318 29.941 30.300 -0.069 0.000 0.858 17 R HN 0.520 nan 8.270 nan 0.000 0.439 18 Q N 0.206 119.999 119.800 -0.011 0.000 2.050 18 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 18 Q C 2.232 178.239 176.000 0.012 0.000 0.980 18 Q CA 1.916 57.722 55.803 0.004 0.000 0.840 18 Q CB -0.093 28.657 28.738 0.020 0.000 0.898 18 Q HN 0.248 nan 8.270 nan 0.000 0.424 19 S N -0.016 115.711 115.700 0.044 0.000 2.368 19 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 19 S C 1.884 176.506 174.600 0.037 0.000 1.044 19 S CA 1.528 59.770 58.200 0.070 0.000 1.062 19 S CB -0.419 62.885 63.200 0.172 0.000 0.931 19 S HN 0.414 nan 8.310 nan 0.000 0.440 20 L N 0.921 122.138 121.223 -0.010 0.000 1.955 20 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 20 L C 2.747 179.604 176.870 -0.023 0.000 1.072 20 L CA 1.967 56.784 54.840 -0.038 0.000 0.755 20 L CB -0.615 41.370 42.059 -0.122 0.000 0.888 20 L HN 0.306 nan 8.230 nan 0.000 0.432 21 K N -0.229 120.154 120.400 -0.028 0.000 2.127 21 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 21 K C 2.197 178.793 176.600 -0.005 0.000 1.047 21 K CA 1.608 57.885 56.287 -0.017 0.000 0.927 21 K CB -0.233 32.257 32.500 -0.016 0.000 0.716 21 K HN 0.330 nan 8.250 nan 0.000 0.450 22 R N 0.395 120.896 120.500 0.002 0.000 2.061 22 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 22 R C 2.494 178.800 176.300 0.010 0.000 1.140 22 R CA 1.271 57.377 56.100 0.009 0.000 0.940 22 R CB -0.413 29.897 30.300 0.017 0.000 0.839 22 R HN 0.187 nan 8.270 nan 0.000 0.429 23 R N 1.097 121.606 120.500 0.015 0.000 2.136 23 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 23 R C 2.231 178.536 176.300 0.008 0.000 1.131 23 R CA 1.800 57.909 56.100 0.016 0.000 0.937 23 R CB -0.561 29.752 30.300 0.022 0.000 0.863 23 R HN 0.180 nan 8.270 nan 0.000 0.435 24 L N 1.579 122.804 121.223 0.003 0.000 2.043 24 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 24 L C 2.523 179.393 176.870 -0.001 0.000 1.075 24 L CA 2.089 56.928 54.840 -0.001 0.000 0.752 24 L CB -1.149 40.906 42.059 -0.007 0.000 0.891 24 L HN 0.383 nan 8.230 nan 0.000 0.432 25 R N 0.540 121.040 120.500 -0.000 0.000 2.109 25 R HA -0.210 4.130 4.340 -0.000 0.000 0.227 25 R C 1.974 178.273 176.300 -0.000 0.000 1.132 25 R CA 2.339 58.438 56.100 -0.001 0.000 0.907 25 R CB -0.460 29.841 30.300 0.001 0.000 0.825 25 R HN 0.739 nan 8.270 nan 0.000 0.432 26 N N 0.094 118.795 118.700 0.002 0.000 2.381 26 N HA -0.161 4.579 4.740 -0.000 0.000 0.182 26 N C 1.689 177.200 175.510 0.002 0.000 1.025 26 N CA 0.290 53.341 53.050 0.001 0.000 0.888 26 N CB -0.131 38.359 38.487 0.005 0.000 0.965 26 N HN 0.110 nan 8.380 nan 0.000 0.438 27 K N 1.727 122.129 120.400 0.004 0.000 2.103 27 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 27 K C 1.887 178.487 176.600 0.001 0.000 1.048 27 K CA 1.420 57.709 56.287 0.004 0.000 0.930 27 K CB -0.373 32.130 32.500 0.005 0.000 0.716 27 K HN 0.300 nan 8.250 nan 0.000 0.444 28 A N 2.273 125.093 122.820 -0.000 0.000 1.824 28 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 28 A C 2.032 179.614 177.584 -0.003 0.000 1.244 28 A CA 2.234 54.270 52.037 -0.002 0.000 0.604 28 A CB -0.740 18.258 19.000 -0.003 0.000 0.900 28 A HN 0.478 nan 8.150 nan 0.000 0.455 29 K N -0.614 119.783 120.400 -0.005 0.000 2.173 29 K HA -0.284 4.036 4.320 -0.000 0.000 0.207 29 K C 1.808 178.403 176.600 -0.008 0.000 1.046 29 K CA 1.989 58.271 56.287 -0.008 0.000 0.929 29 K CB -0.249 32.244 32.500 -0.011 0.000 0.720 29 K HN 0.239 nan 8.250 nan 0.000 0.453 30 K N 1.985 122.381 120.400 -0.006 0.000 2.057 30 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 30 K C 2.158 178.756 176.600 -0.003 0.000 1.050 30 K CA 2.056 58.340 56.287 -0.005 0.000 0.935 30 K CB -0.487 32.012 32.500 -0.001 0.000 0.715 30 K HN 0.401 nan 8.250 nan 0.000 0.439 31 S N -0.510 115.189 115.700 -0.002 0.000 2.428 31 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 31 S C 2.138 176.737 174.600 -0.003 0.000 1.014 31 S CA 0.750 58.949 58.200 -0.001 0.000 0.957 31 S CB -0.321 62.878 63.200 -0.001 0.000 0.784 31 S HN 0.311 nan 8.310 nan 0.000 0.499 32 A N 1.918 124.736 122.820 -0.004 0.000 1.968 32 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 32 A C 2.127 179.708 177.584 -0.005 0.000 1.169 32 A CA 1.030 53.065 52.037 -0.004 0.000 0.638 32 A CB -0.708 18.289 19.000 -0.005 0.000 0.812 32 A HN 0.571 nan 8.150 nan 0.000 0.446 33 I N -0.327 120.240 120.570 -0.006 0.000 2.142 33 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 33 I C 2.464 178.578 176.117 -0.004 0.000 1.078 33 I CA 1.710 63.006 61.300 -0.006 0.000 1.343 33 I CB -0.401 37.595 38.000 -0.008 0.000 1.046 33 I HN 0.299 nan 8.210 nan 0.000 0.405 34 K N 0.663 121.061 120.400 -0.003 0.000 1.988 34 K HA -0.233 4.087 4.320 -0.000 0.000 0.221 34 K C 2.115 178.714 176.600 -0.002 0.000 1.053 34 K CA 2.639 58.925 56.287 -0.002 0.000 0.959 34 K CB -0.839 31.660 32.500 -0.001 0.000 0.728 34 K HN 0.485 nan 8.250 nan 0.000 0.447 35 T N 1.061 115.614 114.554 -0.002 0.000 2.721 35 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 35 T C 1.838 176.537 174.700 -0.002 0.000 1.038 35 T CA 1.048 63.147 62.100 -0.002 0.000 1.145 35 T CB -0.309 68.558 68.868 -0.002 0.000 0.858 35 T HN -0.010 nan 8.240 nan 0.000 0.459 36 L N 1.394 122.615 121.223 -0.003 0.000 2.005 36 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 36 L C 2.816 179.684 176.870 -0.003 0.000 1.072 36 L CA 1.811 56.649 54.840 -0.003 0.000 0.744 36 L CB -1.495 40.561 42.059 -0.004 0.000 0.895 36 L HN 0.363 nan 8.230 nan 0.000 0.433 37 S N 0.055 115.753 115.700 -0.003 0.000 2.365 37 S HA -0.243 4.227 4.470 -0.000 0.000 0.221 37 S C 1.815 176.414 174.600 -0.002 0.000 1.037 37 S CA 1.494 59.692 58.200 -0.003 0.000 1.060 37 S CB -0.276 62.922 63.200 -0.002 0.000 0.974 37 S HN 0.368 nan 8.310 nan 0.000 0.427 38 K N 1.179 121.579 120.400 -0.001 0.000 2.077 38 K HA -0.227 4.093 4.320 -0.000 0.000 0.213 38 K C 2.269 178.869 176.600 -0.001 0.000 1.051 38 K CA 1.604 57.890 56.287 -0.001 0.000 0.929 38 K CB -0.265 32.235 32.500 -0.001 0.000 0.715 38 K HN 0.256 nan 8.250 nan 0.000 0.451 39 K N 0.483 120.882 120.400 -0.001 0.000 2.074 39 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 39 K C 2.089 178.688 176.600 -0.001 0.000 1.048 39 K CA 1.503 57.789 56.287 -0.001 0.000 0.926 39 K CB -0.116 32.383 32.500 -0.002 0.000 0.713 39 K HN 0.217 nan 8.250 nan 0.000 0.444 40 A N 1.363 124.182 122.820 -0.002 0.000 1.832 40 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 40 A C 2.025 179.608 177.584 -0.001 0.000 1.200 40 A CA 1.637 53.673 52.037 -0.002 0.000 0.610 40 A CB -0.706 18.293 19.000 -0.002 0.000 0.842 40 A HN 0.365 nan 8.150 nan 0.000 0.444 41 I N -0.116 120.453 120.570 -0.001 0.000 2.623 41 I HA -0.300 3.870 4.170 -0.000 0.000 0.261 41 I C 2.521 178.638 176.117 -0.001 0.000 1.204 41 I CA 1.699 62.999 61.300 -0.001 0.000 1.444 41 I CB -0.509 37.491 38.000 -0.001 0.000 1.094 41 I HN 0.442 nan 8.210 nan 0.000 0.451 42 Q N 2.049 121.848 119.800 -0.001 0.000 1.990 42 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 42 Q C 2.162 178.162 176.000 -0.001 0.000 0.980 42 Q CA 1.816 57.619 55.803 -0.001 0.000 0.832 42 Q CB -0.371 28.366 28.738 -0.001 0.000 0.897 42 Q HN 0.552 nan 8.270 nan 0.000 0.427 43 L N 0.055 121.278 121.223 -0.001 0.000 2.141 43 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 43 L C 2.463 179.333 176.870 -0.001 0.000 1.094 43 L CA 0.813 55.653 54.840 -0.001 0.000 0.763 43 L CB -1.008 41.050 42.059 -0.001 0.000 0.908 43 L HN 0.313 nan 8.230 nan 0.000 0.437 44 A N -0.107 122.713 122.820 -0.001 0.000 1.917 44 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 44 A C 2.330 179.913 177.584 -0.000 0.000 1.182 44 A CA 2.122 54.159 52.037 -0.001 0.000 0.633 44 A CB -0.585 18.415 19.000 -0.001 0.000 0.819 44 A HN 0.504 nan 8.150 nan 0.000 0.448 45 Q N -0.804 118.995 119.800 -0.000 0.000 2.331 45 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 45 Q C 1.700 177.700 176.000 -0.000 0.000 0.944 45 Q CA 1.100 56.903 55.803 -0.000 0.000 0.892 45 Q CB -0.009 28.729 28.738 -0.000 0.000 0.983 45 Q HN 0.825 nan 8.270 nan 0.000 0.482 46 E N -1.170 119.030 120.200 -0.000 0.000 2.511 46 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 46 E C 0.847 177.447 176.600 -0.000 0.000 1.066 46 E CA 0.571 56.971 56.400 -0.000 0.000 0.871 46 E CB 0.003 29.703 29.700 -0.000 0.000 0.863 46 E HN 0.561 nan 8.360 nan 0.000 0.520 47 G N 1.357 110.157 108.800 -0.000 0.000 2.579 47 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 47 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 47 G C 0.018 174.918 174.900 -0.000 0.000 1.201 47 G CA 0.107 45.207 45.100 -0.000 0.000 0.710 47 G HN 0.193 nan 8.290 nan 0.000 0.516 48 K N 2.126 122.525 120.400 -0.001 0.000 2.321 48 K HA 0.306 4.626 4.320 -0.000 0.000 0.266 48 K C 1.483 178.083 176.600 -0.001 0.000 1.215 48 K CA 0.824 57.111 56.287 -0.001 0.000 1.225 48 K CB 0.319 32.819 32.500 -0.001 0.000 0.827 48 K HN 0.717 nan 8.250 nan 0.000 0.478 49 A N 3.703 126.523 122.820 -0.001 0.000 1.861 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.212 49 A C 2.099 179.682 177.584 -0.001 0.000 1.199 49 A CA 1.124 53.160 52.037 -0.001 0.000 0.613 49 A CB -0.219 18.780 19.000 -0.001 0.000 0.846 49 A HN 0.801 nan 8.150 nan 0.000 0.446 50 E N 0.569 120.769 120.200 -0.001 0.000 1.995 50 E HA -0.289 4.061 4.350 -0.000 0.000 0.207 50 E C 1.912 178.511 176.600 -0.001 0.000 1.016 50 E CA 1.737 58.137 56.400 -0.001 0.000 0.865 50 E CB -0.366 29.334 29.700 -0.001 0.000 0.797 50 E HN 0.741 nan 8.360 nan 0.000 0.491 51 E N 0.212 120.411 120.200 -0.001 0.000 2.273 51 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 51 E C 1.878 178.477 176.600 -0.001 0.000 1.002 51 E CA 0.944 57.343 56.400 -0.001 0.000 0.828 51 E CB -0.269 29.430 29.700 -0.001 0.000 0.747 51 E HN 0.336 nan 8.360 nan 0.000 0.491 52 A N 1.719 124.539 122.820 -0.001 0.000 1.902 52 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 52 A C 2.241 179.824 177.584 -0.001 0.000 1.181 52 A CA 1.174 53.211 52.037 -0.001 0.000 0.623 52 A CB -0.522 18.477 19.000 -0.001 0.000 0.818 52 A HN 0.269 nan 8.150 nan 0.000 0.443 53 L N -0.822 120.400 121.223 -0.001 0.000 2.179 53 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 53 L C 2.485 179.354 176.870 -0.002 0.000 1.096 53 L CA 1.255 56.094 54.840 -0.002 0.000 0.779 53 L CB -0.323 41.735 42.059 -0.001 0.000 0.922 53 L HN 0.429 nan 8.230 nan 0.000 0.443 54 K N 0.730 121.129 120.400 -0.002 0.000 2.113 54 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 54 K C 2.014 178.612 176.600 -0.003 0.000 1.047 54 K CA 1.469 57.755 56.287 -0.002 0.000 0.928 54 K CB 0.101 32.600 32.500 -0.002 0.000 0.716 54 K HN 0.172 nan 8.250 nan 0.000 0.446 55 I N 1.282 121.850 120.570 -0.002 0.000 2.206 55 I HA -0.234 3.936 4.170 -0.000 0.000 0.239 55 I C 2.563 178.678 176.117 -0.003 0.000 1.078 55 I CA 1.091 62.389 61.300 -0.003 0.000 1.367 55 I CB -1.136 36.863 38.000 -0.002 0.000 1.078 55 I HN 0.366 nan 8.210 nan 0.000 0.413 56 M N 0.424 120.023 119.600 -0.003 0.000 2.192 56 M HA -0.308 4.172 4.480 -0.000 0.000 0.259 56 M C 2.418 178.716 176.300 -0.003 0.000 1.071 56 M CA 1.884 57.182 55.300 -0.003 0.000 1.082 56 M CB -0.119 32.480 32.600 -0.002 0.000 1.373 56 M HN 0.086 nan 8.290 nan 0.000 0.408 57 R N 0.311 120.809 120.500 -0.003 0.000 2.062 57 R HA -0.171 4.169 4.340 -0.000 0.000 0.229 57 R C 2.104 178.401 176.300 -0.005 0.000 1.128 57 R CA 1.818 57.915 56.100 -0.004 0.000 0.960 57 R CB -0.175 30.123 30.300 -0.003 0.000 0.855 57 R HN 0.175 nan 8.270 nan 0.000 0.432 58 K N 0.185 120.583 120.400 -0.005 0.000 2.442 58 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 58 K C 1.308 177.905 176.600 -0.006 0.000 1.042 58 K CA 1.310 57.594 56.287 -0.005 0.000 0.958 58 K CB 0.009 32.506 32.500 -0.005 0.000 0.766 58 K HN 0.290 nan 8.250 nan 0.000 0.474 59 A N 0.502 123.318 122.820 -0.006 0.000 1.861 59 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 59 A C 2.107 179.686 177.584 -0.008 0.000 1.199 59 A CA 1.131 53.164 52.037 -0.006 0.000 0.613 59 A CB -0.666 18.331 19.000 -0.005 0.000 0.846 59 A HN 0.515 nan 8.150 nan 0.000 0.446 60 E N 0.231 120.427 120.200 -0.007 0.000 2.086 60 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 60 E C 2.109 178.702 176.600 -0.011 0.000 1.012 60 E CA 1.735 58.130 56.400 -0.008 0.000 0.812 60 E CB -0.206 29.491 29.700 -0.006 0.000 0.743 60 E HN 0.546 nan 8.360 nan 0.000 0.453 61 S N 0.173 115.867 115.700 -0.010 0.000 2.398 61 S HA -0.222 4.247 4.470 -0.000 0.000 0.220 61 S C 2.078 176.668 174.600 -0.016 0.000 1.038 61 S CA 1.799 59.992 58.200 -0.012 0.000 1.080 61 S CB -0.670 62.524 63.200 -0.010 0.000 1.039 61 S HN 0.413 nan 8.310 nan 0.000 0.419 62 L N 1.118 122.332 121.223 -0.014 0.000 2.085 62 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 62 L C 2.450 179.307 176.870 -0.022 0.000 1.080 62 L CA 1.902 56.732 54.840 -0.017 0.000 0.776 62 L CB -0.733 41.318 42.059 -0.013 0.000 0.891 62 L HN 0.467 nan 8.230 nan 0.000 0.437 63 I N -0.218 120.340 120.570 -0.020 0.000 2.058 63 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 63 I C 2.093 178.187 176.117 -0.037 0.000 1.053 63 I CA 2.033 63.319 61.300 -0.025 0.000 1.313 63 I CB -0.548 37.441 38.000 -0.018 0.000 1.039 63 I HN 0.259 nan 8.210 nan 0.000 0.396 64 D N 0.831 121.211 120.400 -0.033 0.000 2.158 64 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 64 D C 2.063 178.331 176.300 -0.053 0.000 0.995 64 D CA 1.247 55.222 54.000 -0.042 0.000 0.846 64 D CB -0.129 40.654 40.800 -0.028 0.000 0.941 64 D HN 0.245 nan 8.370 nan 0.000 0.456 65 K N -0.057 120.318 120.400 -0.040 0.000 2.360 65 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 65 K C 1.805 178.372 176.600 -0.054 0.000 1.046 65 K CA 0.881 57.144 56.287 -0.040 0.000 0.940 65 K CB 0.055 32.538 32.500 -0.027 0.000 0.748 65 K HN 0.131 nan 8.250 nan 0.000 0.465 66 A N 0.619 123.401 122.820 -0.063 0.000 2.044 66 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 66 A C 2.166 179.667 177.584 -0.138 0.000 1.169 66 A CA 0.865 52.858 52.037 -0.074 0.000 0.724 66 A CB -0.085 18.883 19.000 -0.053 0.000 0.840 66 A HN 0.245 nan 8.150 nan 0.000 0.463 67 A N 0.517 123.235 122.820 -0.170 0.000 2.067 67 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 67 A C 2.002 179.313 177.584 -0.454 0.000 1.158 67 A CA 1.466 53.308 52.037 -0.325 0.000 0.661 67 A CB -0.320 18.559 19.000 -0.201 0.000 0.801 67 A HN 0.510 nan 8.150 nan 0.000 0.452 68 K N -0.070 120.198 120.400 -0.219 0.000 2.002 68 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 68 K C 1.640 178.173 176.600 -0.111 0.000 1.048 68 K CA 0.960 57.168 56.287 -0.131 0.000 0.930 68 K CB -0.470 31.994 32.500 -0.061 0.000 0.714 68 K HN 0.438 nan 8.250 nan 0.000 0.438 69 G N 0.322 109.060 108.800 -0.102 0.000 2.514 69 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.245 69 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.245 69 G C 0.380 175.285 174.900 0.007 0.000 1.488 69 G CA -0.323 44.760 45.100 -0.028 0.000 1.063 69 G HN 0.146 nan 8.290 nan 0.000 0.557 70 S N -0.640 115.099 115.700 0.065 0.000 2.575 70 S HA 0.177 4.647 4.470 -0.000 0.000 0.237 70 S C 1.583 176.240 174.600 0.095 0.000 0.975 70 S CA -0.009 58.284 58.200 0.155 0.000 0.960 70 S CB 0.363 63.629 63.200 0.111 0.000 0.822 70 S HN 0.527 nan 8.310 nan 0.000 0.472 71 T N 2.749 117.318 114.554 0.024 0.000 2.845 71 T HA 0.154 4.504 4.350 -0.000 0.000 0.224 71 T C 0.794 175.506 174.700 0.021 0.000 1.102 71 T CA 0.506 62.612 62.100 0.010 0.000 1.937 71 T CB -0.266 68.591 68.868 -0.018 0.000 1.225 71 T HN 0.202 nan 8.240 nan 0.000 0.383 72 L N 0.607 121.820 121.223 -0.016 0.000 2.439 72 L HA 0.396 4.736 4.340 -0.000 0.000 0.261 72 L C 0.631 177.494 176.870 -0.012 0.000 1.153 72 L CA -0.424 54.417 54.840 0.002 0.000 0.808 72 L CB 0.524 42.572 42.059 -0.018 0.000 1.126 72 L HN 0.499 nan 8.230 nan 0.000 0.460 73 H N 0.374 119.445 119.070 0.002 0.000 4.096 73 H HA 0.301 4.857 4.556 0.000 0.000 0.389 73 H C -0.216 175.113 175.328 0.002 0.000 1.525 73 H CA -0.520 55.529 56.048 0.002 0.000 1.038 73 H CB 0.928 30.691 29.762 0.002 0.000 1.365 73 H HN 0.383 nan 8.280 nan 0.000 0.780 74 K N 0.285 120.876 120.400 0.319 0.000 2.308 74 K HA -0.311 4.009 4.320 -0.000 0.000 0.107 74 K C 0.688 177.345 176.600 0.095 0.000 1.310 74 K CA 1.874 58.246 56.287 0.141 0.000 0.644 74 K CB -1.476 31.063 32.500 0.065 0.000 0.481 74 K HN 0.758 nan 8.250 nan 0.000 1.032 75 N N 1.587 120.320 118.700 0.055 0.000 2.362 75 N HA 0.180 4.920 4.740 -0.000 0.000 0.204 75 N C 1.317 176.845 175.510 0.030 0.000 1.166 75 N CA 0.203 53.274 53.050 0.036 0.000 0.831 75 N CB 0.122 38.623 38.487 0.024 0.000 1.008 75 N HN 0.500 nan 8.380 nan 0.000 0.472 76 A N 1.642 124.485 122.820 0.039 0.000 1.832 76 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 76 A C 2.459 180.052 177.584 0.014 0.000 1.204 76 A CA 1.448 53.502 52.037 0.027 0.000 0.606 76 A CB -0.940 18.082 19.000 0.036 0.000 0.849 76 A HN 0.312 nan 8.150 nan 0.000 0.445 77 A N -0.129 122.695 122.820 0.007 0.000 1.948 77 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 77 A C 2.484 180.067 177.584 -0.001 0.000 1.177 77 A CA 2.610 54.642 52.037 -0.007 0.000 0.636 77 A CB -1.112 17.873 19.000 -0.025 0.000 0.815 77 A HN 1.107 nan 8.150 nan 0.000 0.449 78 A N -0.625 122.199 122.820 0.006 0.000 1.835 78 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 78 A C 2.237 179.824 177.584 0.006 0.000 1.199 78 A CA 1.750 53.791 52.037 0.006 0.000 0.615 78 A CB -0.661 18.346 19.000 0.011 0.000 0.838 78 A HN 0.519 nan 8.150 nan 0.000 0.444 79 R N -0.782 119.724 120.500 0.008 0.000 2.140 79 R HA -0.216 4.124 4.340 -0.000 0.000 0.250 79 R C 2.433 178.736 176.300 0.005 0.000 1.150 79 R CA 1.793 57.897 56.100 0.007 0.000 0.966 79 R CB -0.224 30.082 30.300 0.009 0.000 0.869 79 R HN 0.424 nan 8.270 nan 0.000 0.445 80 R N 0.651 121.153 120.500 0.004 0.000 2.070 80 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 80 R C 2.217 178.517 176.300 0.000 0.000 1.137 80 R CA 1.698 57.799 56.100 0.001 0.000 0.945 80 R CB -0.480 29.819 30.300 -0.001 0.000 0.845 80 R HN 0.315 nan 8.270 nan 0.000 0.430 81 K N 1.022 121.422 120.400 -0.001 0.000 2.032 81 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 81 K C 1.957 178.557 176.600 0.000 0.000 1.048 81 K CA 1.796 58.083 56.287 -0.001 0.000 0.927 81 K CB -0.276 32.223 32.500 -0.002 0.000 0.712 81 K HN 0.216 nan 8.250 nan 0.000 0.441 82 S N 0.548 116.249 115.700 0.001 0.000 2.641 82 S HA -0.039 4.431 4.470 -0.000 0.000 0.239 82 S C 1.492 176.093 174.600 0.002 0.000 0.972 82 S CA 0.660 58.861 58.200 0.002 0.000 0.954 82 S CB -0.091 63.111 63.200 0.003 0.000 0.767 82 S HN 0.230 nan 8.310 nan 0.000 0.539 83 R N -1.001 119.500 120.500 0.001 0.000 2.342 83 R HA 0.363 4.703 4.340 -0.000 0.000 0.179 83 R C 2.058 178.359 176.300 0.000 0.000 0.989 83 R CA 0.099 56.200 56.100 0.001 0.000 1.125 83 R CB -0.699 29.602 30.300 0.002 0.000 1.211 83 R HN 0.231 nan 8.270 nan 0.000 0.568 84 L N 2.434 123.657 121.223 -0.000 0.000 1.991 84 L HA -0.251 4.089 4.340 -0.000 0.000 0.221 84 L C 2.150 179.020 176.870 -0.001 0.000 1.079 84 L CA 2.373 57.213 54.840 -0.001 0.000 0.778 84 L CB -0.644 41.414 42.059 -0.002 0.000 0.893 84 L HN 0.351 nan 8.230 nan 0.000 0.437 85 M N -1.914 117.686 119.600 -0.001 0.000 2.334 85 M HA -0.088 4.392 4.480 -0.000 0.000 0.266 85 M C 2.232 178.532 176.300 -0.000 0.000 1.082 85 M CA 1.279 56.579 55.300 -0.001 0.000 1.141 85 M CB -0.804 31.795 32.600 -0.001 0.000 1.380 85 M HN 0.091 nan 8.290 nan 0.000 0.440 86 R N 1.175 121.675 120.500 0.000 0.000 2.200 86 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 86 R C 1.915 178.215 176.300 0.000 0.000 1.127 86 R CA 1.629 57.729 56.100 0.001 0.000 0.989 86 R CB 0.042 30.343 30.300 0.001 0.000 0.869 86 R HN 0.289 nan 8.270 nan 0.000 0.459 87 K N -0.363 120.037 120.400 0.000 0.000 2.108 87 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 87 K C 1.820 178.420 176.600 0.000 0.000 1.036 87 K CA 1.081 57.368 56.287 0.000 0.000 0.965 87 K CB -0.319 32.181 32.500 0.000 0.000 0.804 87 K HN -0.036 nan 8.250 nan 0.000 0.454 88 V N 1.862 121.776 119.914 -0.000 0.000 2.277 88 V HA -0.363 3.757 4.120 -0.000 0.000 0.255 88 V C 2.546 178.640 176.094 -0.000 0.000 1.074 88 V CA 2.502 64.802 62.300 -0.000 0.000 1.058 88 V CB -0.560 31.263 31.823 -0.001 0.000 0.656 88 V HN 0.389 nan 8.190 nan 0.000 0.449 89 R N -0.300 120.200 120.500 -0.000 0.000 2.073 89 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 89 R C 2.391 178.691 176.300 0.000 0.000 1.134 89 R CA 1.958 58.058 56.100 -0.000 0.000 0.952 89 R CB -0.244 30.055 30.300 0.000 0.000 0.850 89 R HN 0.649 nan 8.270 nan 0.000 0.433 90 Q N -0.137 119.663 119.800 0.000 0.000 2.291 90 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 90 Q C 1.979 177.979 176.000 0.000 0.000 0.970 90 Q CA 0.974 56.778 55.803 0.000 0.000 0.876 90 Q CB 0.134 28.873 28.738 0.000 0.000 0.935 90 Q HN 0.422 nan 8.270 nan 0.000 0.455 91 L N -0.391 120.832 121.223 0.000 0.000 2.298 91 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 91 L C 2.001 178.871 176.870 -0.000 0.000 1.084 91 L CA 0.298 55.138 54.840 -0.000 0.000 0.816 91 L CB -0.024 42.035 42.059 -0.000 0.000 0.967 91 L HN 0.207 nan 8.230 nan 0.000 0.460 92 L N 0.283 121.506 121.223 -0.000 0.000 2.217 92 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 92 L C 2.623 179.493 176.870 -0.000 0.000 1.107 92 L CA 0.669 55.509 54.840 -0.000 0.000 0.783 92 L CB -0.405 41.654 42.059 -0.000 0.000 0.919 92 L HN 0.357 nan 8.230 nan 0.000 0.442 93 E N 1.788 121.988 120.200 -0.000 0.000 2.396 93 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 93 E C 1.152 177.752 176.600 -0.000 0.000 1.023 93 E CA 0.928 57.328 56.400 0.000 0.000 0.857 93 E CB 0.035 29.735 29.700 0.000 0.000 0.775 93 E HN 0.359 nan 8.360 nan 0.000 0.525 94 A N 0.981 123.801 122.820 -0.000 0.000 2.900 94 A HA 0.409 4.729 4.320 -0.000 0.000 0.246 94 A C 0.878 178.462 177.584 -0.000 0.000 1.725 94 A CA 0.730 52.767 52.037 -0.000 0.000 1.400 94 A CB -1.343 17.657 19.000 -0.000 0.000 0.973 94 A HN 0.687 nan 8.150 nan 0.000 0.635 95 A N -1.325 121.495 122.820 -0.000 0.000 2.578 95 A HA -0.004 4.316 4.320 -0.000 0.000 0.298 95 A C 1.272 178.856 177.584 -0.000 0.000 1.472 95 A CA 1.191 53.228 52.037 -0.000 0.000 0.734 95 A CB -1.528 17.472 19.000 -0.000 0.000 1.091 95 A HN 1.813 nan 8.150 nan 0.000 0.426 96 G N -0.822 107.978 108.800 -0.000 0.000 2.945 96 G HA2 0.622 4.582 3.960 -0.000 0.000 0.225 96 G HA3 0.622 4.582 3.960 -0.000 0.000 0.225 96 G C 0.893 175.792 174.900 -0.000 0.000 1.046 96 G CA 1.472 46.572 45.100 -0.000 0.000 0.842 96 G HN 2.535 nan 8.290 nan 0.000 0.543 97 A N 1.311 124.131 122.820 -0.000 0.000 1.495 97 A HA -0.007 4.313 4.320 -0.000 0.000 0.189 97 A C -1.639 175.945 177.584 -0.000 0.000 1.244 97 A CA 0.257 52.294 52.037 -0.000 0.000 0.636 97 A CB -1.142 17.858 19.000 -0.000 0.000 1.124 97 A HN 0.308 nan 8.150 nan 0.000 0.176 98 P HA 0.052 nan 4.420 nan 0.000 0.243 98 P C 0.914 178.214 177.300 -0.000 0.000 1.134 98 P CA 0.537 63.637 63.100 -0.000 0.000 1.109 98 P CB -0.005 31.695 31.700 -0.000 0.000 1.140 99 L N 4.087 125.309 121.223 -0.001 0.000 2.296 99 L HA 0.039 4.379 4.340 -0.000 0.000 0.219 99 L C 1.545 178.415 176.870 -0.001 0.000 1.196 99 L CA -0.571 54.268 54.840 -0.001 0.000 2.661 99 L CB -0.877 41.182 42.059 -0.001 0.000 2.461 99 L HN 0.142 nan 8.230 nan 0.000 1.064 100 I N 1.742 122.312 120.570 -0.001 0.000 3.475 100 I HA -0.181 3.989 4.170 -0.000 0.000 0.350 100 I C 1.165 177.281 176.117 -0.001 0.000 1.223 100 I CA 0.292 61.592 61.300 -0.001 0.000 1.517 100 I CB -0.028 37.971 38.000 -0.001 0.000 1.308 100 I HN 0.427 nan 8.210 nan 0.000 0.465 101 G N 7.065 115.864 108.800 -0.001 0.000 3.327 101 G HA2 0.232 4.192 3.960 -0.000 0.000 0.218 101 G HA3 0.232 4.192 3.960 -0.000 0.000 0.218 101 G C 0.754 175.654 174.900 -0.001 0.000 1.261 101 G CA 0.101 45.201 45.100 -0.001 0.000 1.438 101 G HN 1.039 nan 8.290 nan 0.000 0.530 102 G N -1.138 107.661 108.800 -0.001 0.000 2.616 102 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 102 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 102 G C 1.333 176.233 174.900 -0.001 0.000 1.213 102 G CA 0.147 45.246 45.100 -0.001 0.000 0.926 102 G HN 0.751 nan 8.290 nan 0.000 0.523 103 G N -0.042 108.757 108.800 -0.002 0.000 3.534 103 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.278 103 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.278 103 G C 1.013 175.912 174.900 -0.001 0.000 0.991 103 G CA 1.067 46.166 45.100 -0.002 0.000 0.904 103 G HN 1.094 nan 8.290 nan 0.000 1.258 104 L N 1.921 123.143 121.223 -0.001 0.000 2.615 104 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 104 L C 1.013 177.882 176.870 -0.001 0.000 1.237 104 L CA 0.359 55.198 54.840 -0.001 0.000 0.905 104 L CB 0.317 42.376 42.059 -0.001 0.000 1.149 104 L HN 0.659 nan 8.230 nan 0.000 0.499 105 S N 4.613 120.313 115.700 -0.000 0.000 2.525 105 S HA 0.694 5.164 4.470 -0.000 0.000 0.278 105 S C 0.176 174.776 174.600 -0.000 0.000 1.234 105 S CA -0.583 57.617 58.200 -0.000 0.000 1.058 105 S CB 1.696 64.896 63.200 0.000 0.000 0.983 105 S HN 0.867 nan 8.310 nan 0.000 0.495 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486