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 2xen_1_A DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAQDKFGKT AFDISIDNGN EDLAEILQKA A 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.305 176.300 0.008 0.000 2.045 13 D CA 0.000 54.005 54.000 0.007 0.000 0.868 13 D CB 0.000 40.805 40.800 0.008 0.000 0.688 14 L N 1.726 122.954 121.223 0.008 0.000 2.275 14 L HA 0.027 4.352 4.340 -0.025 0.000 0.215 14 L C 2.564 179.441 176.870 0.012 0.000 1.119 14 L CA 1.513 56.358 54.840 0.009 0.000 0.790 14 L CB -0.183 41.880 42.059 0.008 0.000 0.919 14 L HN 0.417 nan 8.230 nan 0.000 0.443 15 G N 0.458 109.266 108.800 0.014 0.000 2.440 15 G HA2 -0.310 3.635 3.960 -0.025 0.000 0.218 15 G HA3 -0.310 3.635 3.960 -0.025 0.000 0.218 15 G C 1.711 176.624 174.900 0.021 0.000 1.154 15 G CA 0.842 45.954 45.100 0.019 0.000 0.767 15 G HN 0.302 nan 8.290 nan 0.000 0.552 16 K N 0.414 120.825 120.400 0.018 0.000 2.103 16 K HA 0.012 4.317 4.320 -0.025 0.000 0.204 16 K C 2.459 179.068 176.600 0.015 0.000 1.052 16 K CA 1.015 57.313 56.287 0.018 0.000 0.945 16 K CB -0.105 32.404 32.500 0.015 0.000 0.722 16 K HN 0.208 nan 8.250 nan 0.000 0.443 17 K N 0.392 120.799 120.400 0.011 0.000 2.057 17 K HA -0.147 4.158 4.320 -0.025 0.000 0.207 17 K C 2.021 178.626 176.600 0.009 0.000 1.049 17 K CA 1.113 57.404 56.287 0.008 0.000 0.931 17 K CB -0.161 32.342 32.500 0.005 0.000 0.714 17 K HN 0.085 nan 8.250 nan 0.000 0.440 18 L N 1.439 122.670 121.223 0.013 0.000 2.083 18 L HA -0.113 4.212 4.340 -0.025 0.000 0.209 18 L C 1.827 178.711 176.870 0.024 0.000 1.083 18 L CA 1.419 56.269 54.840 0.017 0.000 0.752 18 L CB -0.270 41.801 42.059 0.021 0.000 0.899 18 L HN 0.125 nan 8.230 nan 0.000 0.433 19 L N -0.844 120.397 121.223 0.029 0.000 2.083 19 L HA -0.203 4.122 4.340 -0.025 0.000 0.209 19 L C 2.435 179.321 176.870 0.025 0.000 1.083 19 L CA 1.369 56.231 54.840 0.037 0.000 0.752 19 L CB -0.363 41.720 42.059 0.041 0.000 0.899 19 L HN 0.357 nan 8.230 nan 0.000 0.433 20 E N -0.302 119.907 120.200 0.014 0.000 2.051 20 E HA -0.145 4.190 4.350 -0.025 0.000 0.189 20 E C 2.315 178.914 176.600 -0.001 0.000 0.979 20 E CA 0.976 57.379 56.400 0.006 0.000 0.803 20 E CB -0.174 29.527 29.700 0.002 0.000 0.761 20 E HN 0.475 nan 8.360 nan 0.000 0.451 21 A N 1.651 124.467 122.820 -0.005 0.000 1.902 21 A HA -0.105 4.200 4.320 -0.025 0.000 0.217 21 A C 2.385 179.949 177.584 -0.033 0.000 1.181 21 A CA 1.662 53.686 52.037 -0.021 0.000 0.623 21 A CB -0.671 18.319 19.000 -0.017 0.000 0.818 21 A HN 0.281 nan 8.150 nan 0.000 0.443 22 A N -0.252 122.566 122.820 -0.004 0.000 1.858 22 A HA -0.190 4.115 4.320 -0.025 0.000 0.216 22 A C 2.271 179.879 177.584 0.039 0.000 1.190 22 A CA 1.775 53.821 52.037 0.014 0.000 0.617 22 A CB -0.628 18.401 19.000 0.049 0.000 0.827 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 R N -0.300 120.237 120.500 0.061 0.000 2.119 23 R HA -0.191 4.134 4.340 -0.025 0.000 0.246 23 R C 2.062 178.428 176.300 0.109 0.000 1.146 23 R CA 1.679 57.841 56.100 0.104 0.000 0.962 23 R CB -0.408 29.922 30.300 0.050 0.000 0.863 23 R HN 0.459 nan 8.270 nan 0.000 0.442 24 A N -0.316 122.498 122.820 -0.010 0.000 2.206 24 A HA 0.134 4.438 4.320 -0.025 0.000 0.211 24 A C 1.344 178.725 177.584 -0.339 0.000 1.158 24 A CA 0.912 52.908 52.037 -0.068 0.000 0.761 24 A CB -0.312 18.657 19.000 -0.053 0.000 0.801 24 A HN 0.615 nan 8.150 nan 0.000 0.473 25 G N -0.586 107.876 108.800 -0.563 0.000 2.221 25 G HA2 -0.278 3.667 3.960 -0.025 0.000 0.265 25 G HA3 -0.278 3.667 3.960 -0.025 0.000 0.265 25 G C -0.067 174.622 174.900 -0.352 0.000 1.041 25 G CA 0.365 44.959 45.100 -0.842 0.000 0.807 25 G HN 0.687 nan 8.290 nan 0.000 0.502 26 Q N -0.211 119.472 119.800 -0.195 0.000 2.389 26 Q HA 0.344 4.669 4.340 -0.025 0.000 0.244 26 Q C 1.165 177.121 176.000 -0.073 0.000 1.056 26 Q CA 0.132 55.869 55.803 -0.109 0.000 0.908 26 Q CB 0.884 29.578 28.738 -0.072 0.000 1.273 26 Q HN 0.468 nan 8.270 nan 0.000 0.471 27 D N 2.507 122.871 120.400 -0.061 0.000 2.097 27 D HA -0.241 4.384 4.640 -0.025 0.000 0.195 27 D C 1.284 177.570 176.300 -0.023 0.000 0.989 27 D CA 1.548 55.527 54.000 -0.034 0.000 0.827 27 D CB 0.335 41.121 40.800 -0.024 0.000 0.966 27 D HN 0.544 nan 8.370 nan 0.000 0.456 28 D N 0.019 120.406 120.400 -0.022 0.000 2.087 28 D HA -0.204 4.421 4.640 -0.025 0.000 0.192 28 D C 1.897 178.189 176.300 -0.014 0.000 0.993 28 D CA 1.260 55.251 54.000 -0.015 0.000 0.828 28 D CB -0.343 40.449 40.800 -0.014 0.000 0.968 28 D HN 0.401 nan 8.370 nan 0.000 0.448 29 E N -0.341 119.848 120.200 -0.018 0.000 2.077 29 E HA -0.143 4.192 4.350 -0.025 0.000 0.193 29 E C 2.235 178.828 176.600 -0.011 0.000 0.989 29 E CA 0.858 57.250 56.400 -0.014 0.000 0.800 29 E CB 0.034 29.724 29.700 -0.018 0.000 0.746 29 E HN 0.121 nan 8.360 nan 0.000 0.452 30 V N 1.152 121.057 119.914 -0.015 0.000 2.282 30 V HA -0.303 3.802 4.120 -0.025 0.000 0.249 30 V C 2.489 178.582 176.094 -0.002 0.000 1.057 30 V CA 2.341 64.637 62.300 -0.008 0.000 1.032 30 V CB -0.472 31.345 31.823 -0.010 0.000 0.645 30 V HN 0.277 nan 8.190 nan 0.000 0.447 31 R N -0.694 119.804 120.500 -0.003 0.000 2.090 31 R HA 0.013 4.338 4.340 -0.025 0.000 0.228 31 R C 2.209 178.509 176.300 0.000 0.000 1.110 31 R CA 1.311 57.411 56.100 0.000 0.000 0.973 31 R CB -0.323 29.977 30.300 -0.000 0.000 0.869 31 R HN 0.457 nan 8.270 nan 0.000 0.440 32 I N 0.760 121.329 120.570 -0.002 0.000 2.286 32 I HA -0.291 3.864 4.170 -0.025 0.000 0.248 32 I C 2.072 178.190 176.117 0.001 0.000 1.115 32 I CA 1.316 62.615 61.300 -0.001 0.000 1.392 32 I CB -0.215 37.784 38.000 -0.002 0.000 1.065 32 I HN 0.149 nan 8.210 nan 0.000 0.418 33 L N -0.280 120.944 121.223 0.001 0.000 2.093 33 L HA -0.183 4.142 4.340 -0.025 0.000 0.208 33 L C 2.615 179.489 176.870 0.006 0.000 1.085 33 L CA 1.309 56.151 54.840 0.003 0.000 0.755 33 L CB -0.304 41.757 42.059 0.004 0.000 0.904 33 L HN 0.253 nan 8.230 nan 0.000 0.435 34 M N -1.051 118.552 119.600 0.006 0.000 2.200 34 M HA -0.115 4.350 4.480 -0.025 0.000 0.265 34 M C 2.450 178.754 176.300 0.007 0.000 1.066 34 M CA 1.565 56.870 55.300 0.008 0.000 1.127 34 M CB -0.489 32.117 32.600 0.009 0.000 1.379 34 M HN 0.273 nan 8.290 nan 0.000 0.420 35 A N 0.408 123.231 122.820 0.005 0.000 2.015 35 A HA -0.136 4.169 4.320 -0.025 0.000 0.219 35 A C 1.793 179.379 177.584 0.004 0.000 1.163 35 A CA 1.721 53.761 52.037 0.004 0.000 0.646 35 A CB -0.747 18.254 19.000 0.003 0.000 0.806 35 A HN 0.469 nan 8.150 nan 0.000 0.448 36 N N -0.859 117.843 118.700 0.004 0.000 2.461 36 N HA 0.177 4.902 4.740 -0.025 0.000 0.188 36 N C 0.881 176.393 175.510 0.005 0.000 1.134 36 N CA 1.084 54.136 53.050 0.004 0.000 0.878 36 N CB 0.057 38.546 38.487 0.003 0.000 0.972 36 N HN 0.571 nan 8.380 nan 0.000 0.456 37 G N -1.367 107.436 108.800 0.006 0.000 2.134 37 G HA2 -0.179 3.766 3.960 -0.025 0.000 0.209 37 G HA3 -0.179 3.766 3.960 -0.025 0.000 0.209 37 G C 0.157 175.062 174.900 0.008 0.000 0.993 37 G CA -0.001 45.103 45.100 0.006 0.000 0.669 37 G HN 0.586 nan 8.290 nan 0.000 0.519 38 A N 0.262 123.087 122.820 0.009 0.000 2.546 38 A HA 0.436 4.740 4.320 -0.025 0.000 0.243 38 A C 0.598 178.190 177.584 0.014 0.000 1.063 38 A CA 0.803 52.846 52.037 0.011 0.000 0.757 38 A CB 0.268 19.275 19.000 0.012 0.000 0.991 38 A HN 0.606 nan 8.150 nan 0.000 0.503 39 D N 2.703 123.112 120.400 0.015 0.000 2.349 39 D HA 0.043 4.668 4.640 -0.025 0.000 0.266 39 D C 1.051 177.364 176.300 0.022 0.000 1.293 39 D CA 0.251 54.261 54.000 0.017 0.000 0.926 39 D CB 0.866 41.675 40.800 0.016 0.000 1.090 39 D HN 0.199 nan 8.370 nan 0.000 0.502 40 V N 4.591 124.519 119.914 0.023 0.000 2.720 40 V HA -0.174 3.931 4.120 -0.025 0.000 0.256 40 V C 1.014 177.130 176.094 0.036 0.000 1.082 40 V CA 1.412 63.729 62.300 0.029 0.000 1.101 40 V CB -0.323 31.516 31.823 0.026 0.000 0.693 40 V HN 0.518 nan 8.190 nan 0.000 0.479 41 N N 0.767 119.487 118.700 0.032 0.000 2.320 41 N HA 0.295 5.020 4.740 -0.025 0.000 0.237 41 N C 0.217 175.748 175.510 0.035 0.000 1.129 41 N CA 0.594 53.666 53.050 0.036 0.000 0.854 41 N CB 0.413 38.917 38.487 0.028 0.000 1.083 41 N HN 0.502 nan 8.380 nan 0.000 0.504 42 A N 0.793 123.635 122.820 0.036 0.000 2.483 42 A HA 0.222 4.527 4.320 -0.025 0.000 0.238 42 A C 0.468 178.079 177.584 0.045 0.000 1.070 42 A CA 0.284 52.341 52.037 0.034 0.000 0.770 42 A CB 0.618 19.637 19.000 0.032 0.000 1.008 42 A HN 0.114 nan 8.150 nan 0.000 0.497 43 K N 0.980 121.402 120.400 0.037 0.000 2.316 43 K HA 0.372 4.676 4.320 -0.025 0.000 0.251 43 K C -0.928 175.698 176.600 0.044 0.000 0.934 43 K CA -0.792 55.520 56.287 0.042 0.000 0.802 43 K CB 1.756 34.267 32.500 0.019 0.000 1.171 43 K HN 0.901 nan 8.250 nan 0.000 0.426 44 D N 0.968 121.409 120.400 0.068 0.000 2.507 44 D HA 0.059 4.684 4.640 -0.025 0.000 0.280 44 D C 1.011 177.346 176.300 0.059 0.000 1.219 44 D CA -0.380 53.661 54.000 0.068 0.000 1.085 44 D CB 0.468 41.320 40.800 0.088 0.000 1.134 44 D HN 0.185 nan 8.370 nan 0.000 0.583 45 K N -0.451 119.986 120.400 0.061 0.000 2.032 45 K HA -0.175 4.130 4.320 -0.025 0.000 0.218 45 K C 0.828 177.448 176.600 0.033 0.000 1.054 45 K CA 2.015 58.328 56.287 0.043 0.000 0.941 45 K CB -0.782 31.748 32.500 0.049 0.000 0.720 45 K HN 0.434 nan 8.250 nan 0.000 0.449 46 D N -1.249 119.210 120.400 0.099 0.000 2.319 46 D HA 0.148 4.773 4.640 -0.025 0.000 0.230 46 D C 0.577 176.770 176.300 -0.179 0.000 1.094 46 D CA 0.892 54.915 54.000 0.038 0.000 0.856 46 D CB 0.172 41.150 40.800 0.297 0.000 0.915 46 D HN 0.510 nan 8.370 nan 0.000 0.517 47 G N 0.529 109.264 108.800 -0.110 0.000 2.141 47 G HA2 -0.298 3.647 3.960 -0.025 0.000 0.242 47 G HA3 -0.298 3.647 3.960 -0.025 0.000 0.242 47 G C -0.049 174.733 174.900 -0.197 0.000 0.982 47 G CA -0.366 44.637 45.100 -0.162 0.000 0.662 47 G HN 0.325 nan 8.290 nan 0.000 0.527 48 Y N 1.568 121.833 120.300 -0.058 0.000 2.346 48 Y HA 0.498 5.033 4.550 -0.025 0.000 0.330 48 Y C 1.429 177.325 175.900 -0.006 0.000 1.178 48 Y CA 0.584 58.615 58.100 -0.115 0.000 1.331 48 Y CB 1.135 39.478 38.460 -0.194 0.000 1.253 48 Y HN 0.306 nan 8.280 nan 0.000 0.529 49 T N -0.531 114.154 114.554 0.218 0.000 2.949 49 T HA 0.361 4.696 4.350 -0.025 0.000 0.287 49 T C -2.279 172.526 174.700 0.175 0.000 1.034 49 T CA -2.470 59.733 62.100 0.171 0.000 1.018 49 T CB 1.956 70.918 68.868 0.157 0.000 1.135 49 T HN 0.216 nan 8.240 nan 0.000 0.532 50 P HA -0.039 nan 4.420 nan 0.000 0.215 50 P C 1.729 179.106 177.300 0.128 0.000 1.153 50 P CA 0.298 63.462 63.100 0.107 0.000 0.853 50 P CB -0.053 31.691 31.700 0.073 0.000 0.788 51 L N -0.790 120.509 121.223 0.126 0.000 1.990 51 L HA -0.231 4.094 4.340 -0.025 0.000 0.213 51 L C 2.467 179.437 176.870 0.166 0.000 1.072 51 L CA 2.055 56.968 54.840 0.122 0.000 0.755 51 L CB -1.581 40.536 42.059 0.097 0.000 0.889 51 L HN 0.062 nan 8.230 nan 0.000 0.432 52 H N -0.489 118.649 119.070 0.113 0.000 2.353 52 H HA -0.159 4.384 4.556 -0.022 0.000 0.298 52 H C 2.213 177.620 175.328 0.132 0.000 1.103 52 H CA 2.408 58.544 56.048 0.147 0.000 1.293 52 H CB -0.061 29.834 29.762 0.221 0.000 1.372 52 H HN 0.369 nan 8.280 nan 0.000 0.501 53 L N -0.493 120.907 121.223 0.294 0.000 2.044 53 L HA -0.073 4.251 4.340 -0.025 0.000 0.205 53 L C 3.052 180.012 176.870 0.151 0.000 1.075 53 L CA 0.888 55.830 54.840 0.169 0.000 0.747 53 L CB -0.688 41.426 42.059 0.091 0.000 0.903 53 L HN 0.225 nan 8.230 nan 0.000 0.435 54 A N 0.395 123.312 122.820 0.161 0.000 1.892 54 A HA -0.247 4.058 4.320 -0.025 0.000 0.218 54 A C 2.536 180.189 177.584 0.115 0.000 1.188 54 A CA 2.050 54.201 52.037 0.190 0.000 0.631 54 A CB -0.789 18.306 19.000 0.159 0.000 0.822 54 A HN 0.421 nan 8.150 nan 0.000 0.447 55 A N -0.412 122.464 122.820 0.093 0.000 1.865 55 A HA -0.218 4.087 4.320 -0.025 0.000 0.217 55 A C 2.283 179.873 177.584 0.010 0.000 1.191 55 A CA 1.958 54.020 52.037 0.042 0.000 0.623 55 A CB -0.579 18.439 19.000 0.030 0.000 0.826 55 A HN 0.569 nan 8.150 nan 0.000 0.444 56 R N -0.484 120.050 120.500 0.056 0.000 2.105 56 R HA -0.138 4.187 4.340 -0.025 0.000 0.239 56 R C 1.241 177.514 176.300 -0.044 0.000 1.135 56 R CA 1.599 57.717 56.100 0.031 0.000 0.967 56 R CB -0.137 30.224 30.300 0.101 0.000 0.861 56 R HN 0.451 nan 8.270 nan 0.000 0.442 57 E N -0.627 119.525 120.200 -0.079 0.000 2.502 57 E HA 0.034 4.369 4.350 -0.025 0.000 0.194 57 E C 0.765 177.096 176.600 -0.448 0.000 1.062 57 E CA 0.771 57.035 56.400 -0.227 0.000 0.867 57 E CB 0.473 30.070 29.700 -0.171 0.000 0.888 57 E HN 0.601 nan 8.360 nan 0.000 0.510 58 G N 2.460 111.096 108.800 -0.273 0.000 2.198 58 G HA2 -0.238 3.707 3.960 -0.025 0.000 0.257 58 G HA3 -0.238 3.707 3.960 -0.025 0.000 0.257 58 G C -0.188 174.567 174.900 -0.242 0.000 1.042 58 G CA -0.052 44.918 45.100 -0.217 0.000 0.791 58 G HN 0.321 nan 8.290 nan 0.000 0.502 59 H N -0.057 119.020 119.070 0.012 0.000 2.908 59 H HA 0.362 4.903 4.556 -0.026 0.000 0.269 59 H C 1.511 176.847 175.328 0.014 0.000 1.303 59 H CA -0.531 55.524 56.048 0.012 0.000 1.341 59 H CB 0.927 30.698 29.762 0.014 0.000 1.519 59 H HN 0.156 nan 8.280 nan 0.000 0.505 60 L N 1.505 122.786 121.223 0.098 0.000 2.056 60 L HA -0.124 4.201 4.340 -0.025 0.000 0.207 60 L C 2.558 179.466 176.870 0.064 0.000 1.078 60 L CA 1.402 56.279 54.840 0.062 0.000 0.749 60 L CB -0.192 41.889 42.059 0.037 0.000 0.901 60 L HN 0.536 nan 8.230 nan 0.000 0.433 61 E N 0.105 120.345 120.200 0.067 0.000 2.058 61 E HA -0.224 4.111 4.350 -0.025 0.000 0.194 61 E C 2.204 178.831 176.600 0.046 0.000 0.997 61 E CA 1.313 57.742 56.400 0.048 0.000 0.801 61 E CB 0.016 29.739 29.700 0.039 0.000 0.746 61 E HN 0.319 nan 8.360 nan 0.000 0.450 62 I N 0.952 121.559 120.570 0.061 0.000 2.226 62 I HA -0.224 3.931 4.170 -0.025 0.000 0.245 62 I C 2.672 178.824 176.117 0.057 0.000 1.100 62 I CA 0.663 61.993 61.300 0.050 0.000 1.374 62 I CB -1.356 36.677 38.000 0.055 0.000 1.057 62 I HN -0.000 nan 8.210 nan 0.000 0.413 63 V N 1.198 121.155 119.914 0.072 0.000 2.287 63 V HA -0.261 3.844 4.120 -0.025 0.000 0.248 63 V C 2.612 178.734 176.094 0.047 0.000 1.053 63 V CA 1.765 64.103 62.300 0.063 0.000 1.027 63 V CB -0.637 31.223 31.823 0.062 0.000 0.646 63 V HN 0.412 nan 8.190 nan 0.000 0.447 64 E N 0.000 120.225 120.200 0.042 0.000 2.038 64 E HA -0.199 4.136 4.350 -0.025 0.000 0.195 64 E C 2.331 178.948 176.600 0.028 0.000 1.000 64 E CA 1.675 58.094 56.400 0.032 0.000 0.803 64 E CB -0.570 29.148 29.700 0.029 0.000 0.750 64 E HN 0.503 nan 8.360 nan 0.000 0.448 65 V N 2.029 121.959 119.914 0.027 0.000 2.282 65 V HA -0.272 3.833 4.120 -0.025 0.000 0.249 65 V C 2.579 178.687 176.094 0.024 0.000 1.057 65 V CA 1.625 63.938 62.300 0.022 0.000 1.032 65 V CB -0.612 31.222 31.823 0.019 0.000 0.645 65 V HN 0.211 nan 8.190 nan 0.000 0.447 66 L N -0.973 120.268 121.223 0.031 0.000 2.017 66 L HA -0.181 4.144 4.340 -0.025 0.000 0.208 66 L C 2.455 179.344 176.870 0.031 0.000 1.073 66 L CA 1.494 56.353 54.840 0.033 0.000 0.745 66 L CB -0.555 41.531 42.059 0.044 0.000 0.894 66 L HN 0.302 nan 8.230 nan 0.000 0.432 67 L N -0.180 121.062 121.223 0.032 0.000 2.012 67 L HA -0.256 4.069 4.340 -0.025 0.000 0.210 67 L C 2.611 179.493 176.870 0.020 0.000 1.073 67 L CA 1.518 56.374 54.840 0.027 0.000 0.748 67 L CB -0.518 41.558 42.059 0.028 0.000 0.891 67 L HN 0.248 nan 8.230 nan 0.000 0.431 68 K N -0.102 120.310 120.400 0.019 0.000 2.280 68 K HA -0.077 4.228 4.320 -0.025 0.000 0.202 68 K C 1.644 178.252 176.600 0.014 0.000 1.047 68 K CA 1.120 57.416 56.287 0.015 0.000 0.942 68 K CB -0.108 32.400 32.500 0.014 0.000 0.739 68 K HN 0.282 nan 8.250 nan 0.000 0.457 69 A N 0.340 123.170 122.820 0.016 0.000 2.379 69 A HA 0.311 4.616 4.320 -0.025 0.000 0.236 69 A C 1.077 178.670 177.584 0.015 0.000 1.272 69 A CA 0.493 52.538 52.037 0.015 0.000 0.886 69 A CB 0.025 19.034 19.000 0.015 0.000 0.962 69 A HN 0.345 nan 8.150 nan 0.000 0.504 70 G N -1.534 107.275 108.800 0.015 0.000 2.134 70 G HA2 0.141 4.086 3.960 -0.025 0.000 0.209 70 G HA3 0.141 4.086 3.960 -0.025 0.000 0.209 70 G C 0.391 175.302 174.900 0.018 0.000 0.993 70 G CA 0.057 45.165 45.100 0.014 0.000 0.669 70 G HN 1.600 nan 8.290 nan 0.000 0.519 71 A N 0.169 123.003 122.820 0.024 0.000 2.546 71 A HA 0.447 4.752 4.320 -0.025 0.000 0.243 71 A C 0.506 178.106 177.584 0.028 0.000 1.063 71 A CA 0.859 52.915 52.037 0.031 0.000 0.757 71 A CB 0.276 19.300 19.000 0.040 0.000 0.991 71 A HN 0.611 nan 8.150 nan 0.000 0.503 72 D N 2.655 123.072 120.400 0.029 0.000 2.338 72 D HA 0.240 4.865 4.640 -0.025 0.000 0.255 72 D C 1.012 177.329 176.300 0.028 0.000 1.237 72 D CA -0.060 53.954 54.000 0.023 0.000 0.883 72 D CB 0.756 41.569 40.800 0.021 0.000 1.087 72 D HN 0.111 nan 8.370 nan 0.000 0.485 73 V N 4.162 124.087 119.914 0.018 0.000 2.626 73 V HA -0.163 3.942 4.120 -0.025 0.000 0.252 73 V C 1.609 177.712 176.094 0.015 0.000 1.067 73 V CA 1.202 63.513 62.300 0.020 0.000 1.081 73 V CB -0.433 31.394 31.823 0.006 0.000 0.686 73 V HN 0.609 nan 8.190 nan 0.000 0.468 74 N N 0.458 119.162 118.700 0.005 0.000 2.383 74 N HA 0.164 4.889 4.740 -0.025 0.000 0.192 74 N C 0.629 176.149 175.510 0.017 0.000 1.141 74 N CA 0.468 53.520 53.050 0.003 0.000 0.851 74 N CB 0.122 38.602 38.487 -0.012 0.000 0.976 74 N HN 0.454 nan 8.380 nan 0.000 0.465 75 A N 1.017 123.855 122.820 0.031 0.000 2.492 75 A HA 0.137 4.442 4.320 -0.025 0.000 0.254 75 A C 0.335 177.955 177.584 0.060 0.000 1.091 75 A CA -0.020 52.041 52.037 0.041 0.000 0.768 75 A CB 0.255 19.288 19.000 0.055 0.000 1.028 75 A HN 0.215 nan 8.150 nan 0.000 0.498 76 Q N 1.394 121.216 119.800 0.038 0.000 2.235 76 Q HA 0.388 4.712 4.340 -0.025 0.000 0.256 76 Q C -0.520 175.475 176.000 -0.010 0.000 0.951 76 Q CA -0.885 54.942 55.803 0.039 0.000 0.890 76 Q CB 1.470 30.219 28.738 0.018 0.000 1.279 76 Q HN 0.880 nan 8.270 nan 0.000 0.444 77 D N 0.473 120.851 120.400 -0.037 0.000 2.440 77 D HA -0.034 4.591 4.640 -0.025 0.000 0.269 77 D C 0.654 176.818 176.300 -0.228 0.000 1.249 77 D CA -0.439 53.405 54.000 -0.260 0.000 1.055 77 D CB 0.486 40.925 40.800 -0.603 0.000 1.104 77 D HN 0.556 nan 8.370 nan 0.000 0.561 78 K N -0.893 119.269 120.400 -0.398 0.000 2.442 78 K HA -0.072 4.233 4.320 -0.025 0.000 0.198 78 K C 0.546 176.777 176.600 -0.616 0.000 1.044 78 K CA 0.904 56.877 56.287 -0.524 0.000 0.948 78 K CB -0.523 31.583 32.500 -0.656 0.000 0.762 78 K HN 0.349 nan 8.250 nan 0.000 0.472 79 F N 0.570 120.476 119.950 -0.073 0.000 2.639 79 F HA 0.360 4.871 4.527 -0.027 0.000 0.302 79 F C 1.336 177.130 175.800 -0.009 0.000 1.097 79 F CA -0.092 57.894 58.000 -0.025 0.000 1.294 79 F CB 0.875 39.874 39.000 -0.002 0.000 1.027 79 F HN 0.238 nan 8.300 nan 0.000 0.550 80 G N 0.119 108.968 108.800 0.081 0.000 2.162 80 G HA2 -0.265 3.680 3.960 -0.025 0.000 0.260 80 G HA3 -0.265 3.680 3.960 -0.025 0.000 0.260 80 G C 0.372 175.329 174.900 0.094 0.000 0.976 80 G CA -0.165 44.975 45.100 0.067 0.000 0.655 80 G HN 0.129 nan 8.290 nan 0.000 0.533 81 K N 1.270 121.756 120.400 0.144 0.000 2.118 81 K HA 0.642 4.947 4.320 -0.025 0.000 0.267 81 K C 0.843 177.523 176.600 0.134 0.000 0.991 81 K CA 0.351 56.729 56.287 0.152 0.000 0.916 81 K CB 1.400 34.026 32.500 0.209 0.000 1.041 81 K HN 0.518 nan 8.250 nan 0.000 0.455 82 T N -2.848 111.730 114.554 0.041 0.000 2.919 82 T HA 0.499 4.834 4.350 -0.025 0.000 0.282 82 T C 1.327 175.836 174.700 -0.318 0.000 1.020 82 T CA -0.341 61.721 62.100 -0.064 0.000 0.994 82 T CB 1.457 70.345 68.868 0.034 0.000 1.180 82 T HN 0.355 nan 8.240 nan 0.000 0.566 83 A N 0.158 122.783 122.820 -0.324 0.000 1.948 83 A HA 0.001 4.306 4.320 -0.025 0.000 0.220 83 A C 1.916 179.448 177.584 -0.085 0.000 1.177 83 A CA 1.730 53.603 52.037 -0.273 0.000 0.636 83 A CB -1.304 17.648 19.000 -0.079 0.000 0.815 83 A HN 0.851 nan 8.150 nan 0.000 0.449 84 F N 1.234 121.113 119.950 -0.118 0.000 2.146 84 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 84 F C 1.749 177.514 175.800 -0.059 0.000 1.096 84 F CA 1.968 59.928 58.000 -0.067 0.000 1.275 84 F CB -0.164 38.809 39.000 -0.044 0.000 1.008 84 F HN 0.239 nan 8.300 nan 0.000 0.480 85 D N 0.489 120.886 120.400 -0.006 0.000 2.117 85 D HA -0.202 4.422 4.640 -0.025 0.000 0.197 85 D C 2.208 178.428 176.300 -0.134 0.000 0.987 85 D CA 1.598 55.556 54.000 -0.069 0.000 0.829 85 D CB -0.588 40.237 40.800 0.041 0.000 0.961 85 D HN 0.384 nan 8.370 nan 0.000 0.460 86 I N 0.589 121.093 120.570 -0.110 0.000 2.439 86 I HA -0.165 3.990 4.170 -0.025 0.000 0.251 86 I C 1.974 178.021 176.117 -0.117 0.000 1.139 86 I CA 0.956 62.215 61.300 -0.068 0.000 1.438 86 I CB -0.137 37.879 38.000 0.026 0.000 1.085 86 I HN -0.212 nan 8.210 nan 0.000 0.427 87 S N 0.703 116.298 115.700 -0.176 0.000 2.359 87 S HA -0.132 4.323 4.470 -0.025 0.000 0.224 87 S C 2.011 176.470 174.600 -0.235 0.000 1.035 87 S CA 1.559 59.645 58.200 -0.191 0.000 1.018 87 S CB -0.340 62.733 63.200 -0.211 0.000 0.876 87 S HN 0.385 nan 8.310 nan 0.000 0.448 88 I N 2.209 122.559 120.570 -0.366 0.000 2.142 88 I HA -0.156 3.999 4.170 -0.025 0.000 0.240 88 I C 1.947 177.958 176.117 -0.176 0.000 1.078 88 I CA 1.470 62.578 61.300 -0.320 0.000 1.343 88 I CB -1.366 36.382 38.000 -0.421 0.000 1.046 88 I HN 0.217 nan 8.210 nan 0.000 0.405 89 D N 0.803 121.117 120.400 -0.143 0.000 2.178 89 D HA -0.162 4.463 4.640 -0.025 0.000 0.201 89 D C 1.710 177.967 176.300 -0.073 0.000 0.980 89 D CA 0.979 54.928 54.000 -0.085 0.000 0.842 89 D CB -0.294 40.469 40.800 -0.060 0.000 0.948 89 D HN 0.272 nan 8.370 nan 0.000 0.472 90 N N -0.355 118.297 118.700 -0.081 0.000 2.463 90 N HA 0.042 4.767 4.740 -0.025 0.000 0.181 90 N C 1.137 176.607 175.510 -0.067 0.000 1.078 90 N CA 0.882 53.893 53.050 -0.066 0.000 0.902 90 N CB 0.517 38.966 38.487 -0.064 0.000 0.970 90 N HN 0.213 nan 8.380 nan 0.000 0.451 91 G N 0.864 109.616 108.800 -0.080 0.000 2.147 91 G HA2 -0.288 3.656 3.960 -0.025 0.000 0.244 91 G HA3 -0.288 3.656 3.960 -0.025 0.000 0.244 91 G C 0.005 174.864 174.900 -0.068 0.000 1.005 91 G CA -0.031 45.027 45.100 -0.070 0.000 0.713 91 G HN 0.382 nan 8.290 nan 0.000 0.515 92 N N 0.848 119.499 118.700 -0.081 0.000 2.868 92 N HA 0.244 4.969 4.740 -0.025 0.000 0.252 92 N C 1.496 176.963 175.510 -0.071 0.000 1.130 92 N CA -0.251 52.758 53.050 -0.068 0.000 1.026 92 N CB 0.428 38.874 38.487 -0.068 0.000 1.335 92 N HN 0.391 nan 8.380 nan 0.000 0.516 93 E N 1.210 121.378 120.200 -0.053 0.000 2.107 93 E HA -0.129 4.206 4.350 -0.025 0.000 0.191 93 E C 0.587 177.177 176.600 -0.016 0.000 0.982 93 E CA 0.813 57.188 56.400 -0.041 0.000 0.809 93 E CB 0.134 29.819 29.700 -0.025 0.000 0.756 93 E HN 0.534 nan 8.360 nan 0.000 0.459 94 D N 0.900 121.293 120.400 -0.012 0.000 2.133 94 D HA -0.158 4.467 4.640 -0.025 0.000 0.195 94 D C 1.985 178.290 176.300 0.009 0.000 0.997 94 D CA 0.690 54.691 54.000 0.001 0.000 0.840 94 D CB -0.169 40.630 40.800 -0.001 0.000 0.947 94 D HN 0.112 nan 8.370 nan 0.000 0.452 95 L N 0.581 121.800 121.223 -0.005 0.000 2.095 95 L HA 0.111 4.436 4.340 -0.025 0.000 0.204 95 L C 2.089 178.975 176.870 0.025 0.000 1.080 95 L CA 1.524 56.367 54.840 0.004 0.000 0.759 95 L CB -0.946 41.101 42.059 -0.020 0.000 0.914 95 L HN -0.036 nan 8.230 nan 0.000 0.439 96 A N -0.525 122.286 122.820 -0.014 0.000 1.908 96 A HA -0.298 4.006 4.320 -0.025 0.000 0.218 96 A C 2.330 180.043 177.584 0.215 0.000 1.181 96 A CA 1.993 54.035 52.037 0.008 0.000 0.627 96 A CB -0.782 18.097 19.000 -0.201 0.000 0.818 96 A HN 0.632 nan 8.150 nan 0.000 0.445 97 E N -0.203 120.072 120.200 0.125 0.000 2.051 97 E HA -0.173 4.162 4.350 -0.025 0.000 0.192 97 E C 1.887 178.544 176.600 0.095 0.000 0.991 97 E CA 1.276 57.747 56.400 0.119 0.000 0.799 97 E CB -0.275 29.466 29.700 0.068 0.000 0.748 97 E HN 0.646 nan 8.360 nan 0.000 0.449 98 I N 0.959 121.573 120.570 0.073 0.000 2.151 98 I HA -0.342 3.813 4.170 -0.025 0.000 0.243 98 I C 2.455 178.614 176.117 0.070 0.000 1.080 98 I CA 1.160 62.495 61.300 0.059 0.000 1.339 98 I CB -0.271 37.758 38.000 0.047 0.000 1.039 98 I HN 0.249 nan 8.210 nan 0.000 0.409 99 L N -0.022 121.269 121.223 0.113 0.000 2.093 99 L HA -0.220 4.105 4.340 -0.025 0.000 0.208 99 L C 2.726 179.643 176.870 0.078 0.000 1.085 99 L CA 1.136 56.052 54.840 0.128 0.000 0.755 99 L CB -0.707 41.488 42.059 0.228 0.000 0.904 99 L HN 0.398 nan 8.230 nan 0.000 0.435 100 Q N 1.196 121.056 119.800 0.100 0.000 2.084 100 Q HA -0.248 4.077 4.340 -0.025 0.000 0.202 100 Q C 2.049 178.024 176.000 -0.042 0.000 0.978 100 Q CA 1.760 57.531 55.803 -0.055 0.000 0.844 100 Q CB -0.008 28.735 28.738 0.007 0.000 0.898 100 Q HN 0.442 nan 8.270 nan 0.000 0.426 101 K N -0.235 120.167 120.400 0.004 0.000 2.147 101 K HA -0.049 4.255 4.320 -0.025 0.000 0.205 101 K C 1.880 178.475 176.600 -0.008 0.000 1.049 101 K CA 1.062 57.348 56.287 -0.002 0.000 0.936 101 K CB -0.046 32.462 32.500 0.012 0.000 0.722 101 K HN 0.251 nan 8.250 nan 0.000 0.446 102 A N 1.005 123.824 122.820 -0.002 0.000 2.178 102 A HA 0.248 4.553 4.320 -0.025 0.000 0.211 102 A C 1.074 178.647 177.584 -0.017 0.000 1.157 102 A CA 0.369 52.404 52.037 -0.003 0.000 0.780 102 A CB -0.131 18.875 19.000 0.011 0.000 0.828 102 A HN 0.285 nan 8.150 nan 0.000 0.476 103 A N 0.000 122.796 122.820 -0.040 0.000 2.254 103 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 103 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 103 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486