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 3nuf_1_B DATA FIRST_RESID 7 DATA SEQUENCE NVELPTEVKA XIEQSSDAQA ATALVNYVIK LAAAAEIHFT DLQLQVLTNH DATA SEQUENCE LIEXLGRSKS GEQLPAVDPT XFAEVSQKSL DLADQVVQHI GHLEVAEKYV DATA SEQUENCE LSIHFEAAQD KI 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.526 175.510 0.027 0.000 1.280 7 N CA 0.000 53.066 53.050 0.027 0.000 0.885 7 N CB 0.000 38.501 38.487 0.023 0.000 1.341 8 V N -1.152 118.781 119.914 0.032 0.000 2.864 8 V HA 0.895 5.018 4.120 0.005 0.000 0.314 8 V C 0.075 176.189 176.094 0.033 0.000 1.073 8 V CA -0.840 61.481 62.300 0.035 0.000 0.956 8 V CB 1.772 33.622 31.823 0.045 0.000 1.023 8 V HN 0.348 nan 8.190 nan 0.000 0.435 9 E N 4.351 124.570 120.200 0.032 0.000 2.089 9 E HA 0.602 4.955 4.350 0.005 0.000 0.284 9 E C -0.651 175.969 176.600 0.033 0.000 1.023 9 E CA -0.187 56.230 56.400 0.029 0.000 0.819 9 E CB 0.518 30.233 29.700 0.025 0.000 1.076 9 E HN 0.639 nan 8.360 nan 0.000 0.396 10 L N 5.761 127.003 121.223 0.031 0.000 2.375 10 L HA 0.472 4.815 4.340 0.005 0.000 0.271 10 L C -1.844 175.044 176.870 0.030 0.000 1.107 10 L CA -2.310 52.550 54.840 0.033 0.000 0.806 10 L CB 1.103 43.179 42.059 0.028 0.000 1.146 10 L HN 0.490 nan 8.230 nan 0.000 0.447 11 P HA 0.020 nan 4.420 nan 0.000 0.268 11 P C 0.601 177.915 177.300 0.024 0.000 1.208 11 P CA -0.168 62.950 63.100 0.030 0.000 0.777 11 P CB 0.429 32.151 31.700 0.036 0.000 0.875 12 T N -0.516 114.051 114.554 0.021 0.000 2.759 12 T HA -0.222 4.130 4.350 0.005 0.000 0.269 12 T C 1.501 176.211 174.700 0.016 0.000 1.042 12 T CA 1.498 63.608 62.100 0.017 0.000 1.140 12 T CB -0.515 68.363 68.868 0.016 0.000 0.864 12 T HN 0.398 nan 8.240 nan 0.000 0.455 13 E N 1.116 121.327 120.200 0.018 0.000 2.150 13 E HA -0.052 4.301 4.350 0.005 0.000 0.193 13 E C 2.076 178.686 176.600 0.015 0.000 0.985 13 E CA 0.628 57.038 56.400 0.017 0.000 0.814 13 E CB -0.639 29.073 29.700 0.019 0.000 0.752 13 E HN 0.359 nan 8.360 nan 0.000 0.466 14 V N 1.008 120.932 119.914 0.017 0.000 2.295 14 V HA -0.256 3.866 4.120 0.005 0.000 0.246 14 V C 2.208 178.309 176.094 0.011 0.000 1.049 14 V CA 2.198 64.506 62.300 0.013 0.000 1.024 14 V CB -0.421 31.411 31.823 0.014 0.000 0.648 14 V HN 0.268 nan 8.190 nan 0.000 0.447 15 K N 0.306 120.714 120.400 0.014 0.000 2.097 15 K HA -0.018 4.305 4.320 0.005 0.000 0.206 15 K C 1.260 177.866 176.600 0.010 0.000 1.049 15 K CA 1.035 57.329 56.287 0.012 0.000 0.933 15 K CB -0.317 32.191 32.500 0.013 0.000 0.717 15 K HN 0.505 nan 8.250 nan 0.000 0.442 19 E N 2.024 122.225 120.200 0.003 0.000 2.171 19 E HA -0.258 4.095 4.350 0.005 0.000 0.197 19 E C 1.754 178.354 176.600 0.000 0.000 0.997 19 E CA 2.059 58.461 56.400 0.002 0.000 0.810 19 E CB 0.014 29.716 29.700 0.004 0.000 0.738 19 E HN 0.536 nan 8.360 nan 0.000 0.467 20 Q N 0.239 120.039 119.800 -0.000 0.000 2.331 20 Q HA 0.055 4.398 4.340 0.005 0.000 0.203 20 Q C 0.748 176.745 176.000 -0.005 0.000 0.944 20 Q CA 0.515 56.317 55.803 -0.002 0.000 0.892 20 Q CB 0.204 28.941 28.738 -0.000 0.000 0.983 20 Q HN 0.307 nan 8.270 nan 0.000 0.482 21 S N 0.085 115.781 115.700 -0.006 0.000 2.580 21 S HA -0.009 4.464 4.470 0.005 0.000 0.261 21 S C 1.018 175.612 174.600 -0.011 0.000 1.366 21 S CA 0.046 58.239 58.200 -0.010 0.000 0.996 21 S CB 1.036 64.229 63.200 -0.012 0.000 0.902 21 S HN 0.256 nan 8.310 nan 0.000 0.566 22 S N -0.843 114.848 115.700 -0.015 0.000 2.631 22 S HA 0.203 4.676 4.470 0.005 0.000 0.217 22 S C -0.094 174.496 174.600 -0.016 0.000 0.958 22 S CA -0.049 58.142 58.200 -0.015 0.000 0.920 22 S CB -0.432 62.757 63.200 -0.019 0.000 0.776 22 S HN 0.789 nan 8.310 nan 0.000 0.517 23 D N 0.356 120.747 120.400 -0.015 0.000 2.752 23 D HA 0.467 5.110 4.640 0.005 0.000 0.242 23 D C 0.660 176.955 176.300 -0.009 0.000 1.295 23 D CA -0.026 53.966 54.000 -0.014 0.000 0.846 23 D CB 0.600 41.388 40.800 -0.020 0.000 1.454 23 D HN 0.088 nan 8.370 nan 0.000 0.535 24 A N 1.852 124.669 122.820 -0.005 0.000 1.972 24 A HA -0.189 4.134 4.320 0.005 0.000 0.219 24 A C 1.894 179.480 177.584 0.003 0.000 1.169 24 A CA 1.253 53.290 52.037 -0.000 0.000 0.635 24 A CB -0.194 18.806 19.000 0.001 0.000 0.810 24 A HN 0.481 nan 8.150 nan 0.000 0.446 25 Q N 0.180 119.981 119.800 0.002 0.000 2.020 25 Q HA -0.163 4.179 4.340 0.005 0.000 0.202 25 Q C 2.214 178.219 176.000 0.009 0.000 0.982 25 Q CA 2.168 57.974 55.803 0.005 0.000 0.838 25 Q CB -0.512 28.227 28.738 0.002 0.000 0.899 25 Q HN 0.534 nan 8.270 nan 0.000 0.423 26 A N 0.673 123.494 122.820 0.001 0.000 1.930 26 A HA 0.032 4.355 4.320 0.005 0.000 0.217 26 A C 2.310 179.902 177.584 0.012 0.000 1.175 26 A CA 1.747 53.786 52.037 0.002 0.000 0.627 26 A CB -0.748 18.244 19.000 -0.013 0.000 0.815 26 A HN 0.513 nan 8.150 nan 0.000 0.443 27 A N -0.802 122.022 122.820 0.007 0.000 1.902 27 A HA -0.070 4.252 4.320 0.005 0.000 0.217 27 A C 2.301 179.899 177.584 0.022 0.000 1.181 27 A CA 2.257 54.300 52.037 0.010 0.000 0.623 27 A CB -1.226 17.774 19.000 0.000 0.000 0.818 27 A HN 0.415 nan 8.150 nan 0.000 0.443 28 T N 0.414 114.981 114.554 0.023 0.000 2.708 28 T HA -0.036 4.317 4.350 0.005 0.000 0.266 28 T C 2.252 176.981 174.700 0.047 0.000 1.037 28 T CA 1.660 63.778 62.100 0.030 0.000 1.146 28 T CB -0.519 68.364 68.868 0.025 0.000 0.865 28 T HN 0.599 nan 8.240 nan 0.000 0.435 29 A N 1.284 124.135 122.820 0.051 0.000 1.908 29 A HA -0.057 4.265 4.320 0.005 0.000 0.218 29 A C 2.256 179.909 177.584 0.115 0.000 1.181 29 A CA 1.454 53.537 52.037 0.076 0.000 0.627 29 A CB -0.822 18.216 19.000 0.064 0.000 0.818 29 A HN 0.406 nan 8.150 nan 0.000 0.445 30 L N -0.172 121.111 121.223 0.100 0.000 2.027 30 L HA -0.079 4.264 4.340 0.005 0.000 0.206 30 L C 2.388 179.346 176.870 0.146 0.000 1.074 30 L CA 1.899 56.821 54.840 0.137 0.000 0.745 30 L CB -0.585 41.529 42.059 0.092 0.000 0.898 30 L HN 0.143 nan 8.230 nan 0.000 0.433 31 V N 0.375 120.339 119.914 0.083 0.000 2.343 31 V HA -0.283 3.839 4.120 0.005 0.000 0.247 31 V C 2.426 178.560 176.094 0.067 0.000 1.051 31 V CA 1.995 64.328 62.300 0.054 0.000 1.036 31 V CB -0.903 30.934 31.823 0.022 0.000 0.654 31 V HN 0.540 nan 8.190 nan 0.000 0.451 32 N N -0.820 117.928 118.700 0.079 0.000 2.244 32 N HA -0.193 4.550 4.740 0.005 0.000 0.183 32 N C 1.844 177.398 175.510 0.074 0.000 1.016 32 N CA 1.692 54.784 53.050 0.071 0.000 0.866 32 N CB -0.235 38.292 38.487 0.066 0.000 0.980 32 N HN 0.681 nan 8.380 nan 0.000 0.430 33 Y N 2.064 122.353 120.300 -0.019 0.000 2.145 33 Y HA -0.175 4.377 4.550 0.003 0.000 0.286 33 Y C 2.248 178.104 175.900 -0.073 0.000 1.145 33 Y CA 1.266 59.319 58.100 -0.079 0.000 1.148 33 Y CB -0.385 37.980 38.460 -0.159 0.000 0.981 33 Y HN -0.231 nan 8.280 nan 0.000 0.507 34 V N 0.653 120.563 119.914 -0.008 0.000 2.358 34 V HA -0.308 3.815 4.120 0.005 0.000 0.246 34 V C 2.411 178.484 176.094 -0.035 0.000 1.047 34 V CA 2.099 64.371 62.300 -0.046 0.000 1.035 34 V CB -0.659 31.241 31.823 0.128 0.000 0.658 34 V HN 0.469 nan 8.190 nan 0.000 0.452 35 I N -0.362 120.225 120.570 0.028 0.000 2.226 35 I HA -0.265 3.908 4.170 0.005 0.000 0.245 35 I C 2.572 178.676 176.117 -0.021 0.000 1.100 35 I CA 1.700 63.060 61.300 0.099 0.000 1.374 35 I CB -0.364 37.697 38.000 0.101 0.000 1.057 35 I HN 0.264 nan 8.210 nan 0.000 0.413 36 K N 0.225 120.572 120.400 -0.089 0.000 2.057 36 K HA -0.181 4.142 4.320 0.005 0.000 0.206 36 K C 2.085 178.551 176.600 -0.223 0.000 1.050 36 K CA 1.157 57.365 56.287 -0.131 0.000 0.935 36 K CB -0.226 32.202 32.500 -0.119 0.000 0.715 36 K HN 0.133 nan 8.250 nan 0.000 0.439 37 L N 1.050 122.058 121.223 -0.357 0.000 2.017 37 L HA -0.144 4.199 4.340 0.005 0.000 0.208 37 L C 2.225 178.895 176.870 -0.333 0.000 1.073 37 L CA 1.772 56.371 54.840 -0.403 0.000 0.745 37 L CB -0.541 41.156 42.059 -0.603 0.000 0.894 37 L HN 0.115 nan 8.230 nan 0.000 0.432 38 A N -0.490 122.134 122.820 -0.326 0.000 1.877 38 A HA -0.130 4.193 4.320 0.005 0.000 0.216 38 A C 2.447 179.782 177.584 -0.416 0.000 1.186 38 A CA 1.841 53.643 52.037 -0.390 0.000 0.620 38 A CB -1.249 17.576 19.000 -0.292 0.000 0.822 38 A HN 0.570 nan 8.150 nan 0.000 0.443 39 A N -0.202 122.404 122.820 -0.357 0.000 1.933 39 A HA 0.143 4.466 4.320 0.005 0.000 0.218 39 A C 2.452 179.896 177.584 -0.234 0.000 1.175 39 A CA 2.064 53.868 52.037 -0.389 0.000 0.628 39 A CB -0.924 17.997 19.000 -0.131 0.000 0.814 39 A HN 1.096 nan 8.150 nan 0.000 0.444 40 A N -0.520 122.187 122.820 -0.188 0.000 2.015 40 A HA 0.278 4.601 4.320 0.005 0.000 0.219 40 A C 2.115 179.613 177.584 -0.143 0.000 1.163 40 A CA 1.597 53.554 52.037 -0.134 0.000 0.646 40 A CB -0.603 18.319 19.000 -0.130 0.000 0.806 40 A HN 1.094 nan 8.150 nan 0.000 0.448 41 A N -0.930 121.771 122.820 -0.198 0.000 2.337 41 A HA 0.381 4.704 4.320 0.005 0.000 0.227 41 A C 0.478 177.948 177.584 -0.190 0.000 1.259 41 A CA 0.557 52.484 52.037 -0.184 0.000 0.870 41 A CB -0.558 18.314 19.000 -0.213 0.000 0.927 41 A HN 0.544 nan 8.150 nan 0.000 0.497 42 E N -1.102 118.975 120.200 -0.205 0.000 2.513 42 E HA -0.181 4.171 4.350 0.005 0.000 0.257 42 E C -0.718 175.731 176.600 -0.252 0.000 1.098 42 E CA 0.708 57.016 56.400 -0.152 0.000 0.752 42 E CB -1.713 27.958 29.700 -0.048 0.000 1.324 42 E HN 0.712 nan 8.360 nan 0.000 0.403 43 I N 1.109 121.363 120.570 -0.528 0.000 2.436 43 I HA 0.356 4.529 4.170 0.005 0.000 0.289 43 I C 0.263 175.797 176.117 -0.970 0.000 1.010 43 I CA -0.719 60.240 61.300 -0.568 0.000 1.098 43 I CB 1.212 38.903 38.000 -0.515 0.000 1.266 43 I HN 0.055 nan 8.210 nan 0.000 0.434 44 H N 5.433 124.234 119.070 -0.450 0.000 2.747 44 H HA 0.509 5.067 4.556 0.004 0.000 0.371 44 H C -1.357 173.665 175.328 -0.509 0.000 1.161 44 H CA -0.567 55.242 56.048 -0.398 0.000 1.167 44 H CB 2.421 32.087 29.762 -0.160 0.000 1.732 44 H HN 0.273 nan 8.280 nan 0.000 0.544 45 F N 0.806 120.839 119.950 0.139 0.000 2.480 45 F HA 0.214 4.745 4.527 0.006 0.000 0.329 45 F C 1.167 177.024 175.800 0.095 0.000 1.091 45 F CA -0.776 57.290 58.000 0.110 0.000 0.972 45 F CB 1.596 40.660 39.000 0.107 0.000 1.150 45 F HN 0.420 nan 8.300 nan 0.000 0.467 46 T N -2.047 112.657 114.554 0.251 0.000 2.766 46 T HA 0.103 4.455 4.350 0.005 0.000 0.295 46 T C 0.741 175.538 174.700 0.162 0.000 1.024 46 T CA -0.593 61.604 62.100 0.162 0.000 1.018 46 T CB 0.745 69.683 68.868 0.116 0.000 1.002 46 T HN 0.485 nan 8.240 nan 0.000 0.532 47 D N -0.096 120.369 120.400 0.108 0.000 2.144 47 D HA -0.070 4.573 4.640 0.005 0.000 0.199 47 D C 1.900 178.248 176.300 0.080 0.000 0.984 47 D CA 0.717 54.769 54.000 0.087 0.000 0.834 47 D CB -0.402 40.435 40.800 0.061 0.000 0.955 47 D HN 0.414 nan 8.370 nan 0.000 0.465 48 L N 0.950 122.220 121.223 0.078 0.000 2.017 48 L HA -0.185 4.158 4.340 0.005 0.000 0.208 48 L C 2.045 178.966 176.870 0.085 0.000 1.073 48 L CA 1.764 56.645 54.840 0.069 0.000 0.745 48 L CB -0.679 41.416 42.059 0.059 0.000 0.894 48 L HN -0.008 nan 8.230 nan 0.000 0.432 49 Q N -1.094 118.782 119.800 0.127 0.000 2.135 49 Q HA -0.230 4.113 4.340 0.005 0.000 0.204 49 Q C 2.194 178.250 176.000 0.093 0.000 0.981 49 Q CA 1.760 57.665 55.803 0.171 0.000 0.856 49 Q CB -0.363 28.567 28.738 0.320 0.000 0.902 49 Q HN 0.458 nan 8.270 nan 0.000 0.425 50 L N 0.835 122.100 121.223 0.070 0.000 2.093 50 L HA -0.194 4.149 4.340 0.005 0.000 0.208 50 L C 2.041 178.891 176.870 -0.033 0.000 1.085 50 L CA 1.761 56.569 54.840 -0.052 0.000 0.755 50 L CB -0.324 41.752 42.059 0.028 0.000 0.904 50 L HN 0.169 nan 8.230 nan 0.000 0.435 51 Q N -1.388 118.423 119.800 0.018 0.000 2.050 51 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 51 Q C 2.154 178.173 176.000 0.031 0.000 0.980 51 Q CA 2.009 57.825 55.803 0.022 0.000 0.840 51 Q CB -0.281 28.477 28.738 0.033 0.000 0.898 51 Q HN 0.436 nan 8.270 nan 0.000 0.424 52 V N 0.916 120.865 119.914 0.059 0.000 2.343 52 V HA -0.244 3.879 4.120 0.005 0.000 0.247 52 V C 2.162 178.344 176.094 0.146 0.000 1.051 52 V CA 1.463 63.830 62.300 0.112 0.000 1.036 52 V CB -0.552 31.339 31.823 0.114 0.000 0.654 52 V HN 0.324 nan 8.190 nan 0.000 0.451 53 L N 0.077 121.339 121.223 0.066 0.000 2.017 53 L HA -0.157 4.185 4.340 0.005 0.000 0.208 53 L C 2.446 179.242 176.870 -0.123 0.000 1.073 53 L CA 2.525 57.282 54.840 -0.140 0.000 0.745 53 L CB -1.019 40.846 42.059 -0.324 0.000 0.894 53 L HN 0.329 nan 8.230 nan 0.000 0.432 54 T N -0.255 114.252 114.554 -0.077 0.000 2.684 54 T HA -0.216 4.137 4.350 0.005 0.000 0.267 54 T C 1.741 176.427 174.700 -0.022 0.000 1.036 54 T CA 1.776 63.847 62.100 -0.048 0.000 1.148 54 T CB -0.484 68.366 68.868 -0.029 0.000 0.863 54 T HN 0.469 nan 8.240 nan 0.000 0.436 55 N N 0.319 119.024 118.700 0.007 0.000 2.120 55 N HA -0.154 4.589 4.740 0.005 0.000 0.188 55 N C 1.699 177.215 175.510 0.009 0.000 1.024 55 N CA 1.619 54.679 53.050 0.016 0.000 0.852 55 N CB -0.306 38.208 38.487 0.044 0.000 1.003 55 N HN 0.517 nan 8.380 nan 0.000 0.424 56 H N -0.171 118.856 119.070 -0.072 0.000 2.321 56 H HA 0.038 4.596 4.556 0.004 0.000 0.300 56 H C 1.897 177.154 175.328 -0.119 0.000 1.087 56 H CA 1.836 57.816 56.048 -0.113 0.000 1.319 56 H CB -0.264 29.335 29.762 -0.271 0.000 1.379 56 H HN 0.202 nan 8.280 nan 0.000 0.501 57 L N -0.368 120.797 121.223 -0.097 0.000 2.083 57 L HA -0.150 4.193 4.340 0.005 0.000 0.209 57 L C 2.428 179.240 176.870 -0.096 0.000 1.083 57 L CA 1.140 55.923 54.840 -0.094 0.000 0.752 57 L CB -0.341 41.695 42.059 -0.038 0.000 0.899 57 L HN 0.349 nan 8.230 nan 0.000 0.433 58 I N -1.091 119.434 120.570 -0.076 0.000 2.226 58 I HA -0.178 3.994 4.170 0.005 0.000 0.245 58 I C 1.632 177.698 176.117 -0.084 0.000 1.100 58 I CA 0.678 61.941 61.300 -0.061 0.000 1.374 58 I CB -0.217 37.761 38.000 -0.038 0.000 1.057 58 I HN 0.240 nan 8.210 nan 0.000 0.413 62 G N 0.607 109.373 108.800 -0.058 0.000 2.440 62 G HA2 -0.246 3.717 3.960 0.005 0.000 0.218 62 G HA3 -0.246 3.717 3.960 0.005 0.000 0.218 62 G C 1.472 176.343 174.900 -0.049 0.000 1.154 62 G CA 1.180 46.249 45.100 -0.051 0.000 0.767 62 G HN 0.372 nan 8.290 nan 0.000 0.552 63 R N 0.121 120.589 120.500 -0.053 0.000 2.092 63 R HA -0.021 4.322 4.340 0.005 0.000 0.231 63 R C 2.922 179.205 176.300 -0.029 0.000 1.119 63 R CA 1.205 57.280 56.100 -0.041 0.000 0.970 63 R CB -0.461 29.812 30.300 -0.045 0.000 0.864 63 R HN 0.417 nan 8.270 nan 0.000 0.440 64 S N 0.940 116.624 115.700 -0.026 0.000 2.370 64 S HA -0.181 4.292 4.470 0.005 0.000 0.226 64 S C 1.712 176.288 174.600 -0.040 0.000 1.033 64 S CA 1.487 59.687 58.200 -0.001 0.000 1.011 64 S CB 0.081 63.283 63.200 0.004 0.000 0.852 64 S HN 0.250 nan 8.310 nan 0.000 0.457 65 K N 0.646 121.009 120.400 -0.061 0.000 2.076 65 K HA 0.018 4.341 4.320 0.005 0.000 0.204 65 K C 2.632 179.183 176.600 -0.081 0.000 1.051 65 K CA 1.414 57.648 56.287 -0.088 0.000 0.949 65 K CB -0.240 32.217 32.500 -0.070 0.000 0.726 65 K HN 0.564 nan 8.250 nan 0.000 0.443 66 S N -0.706 114.960 115.700 -0.056 0.000 2.425 66 S HA 0.066 4.538 4.470 0.005 0.000 0.225 66 S C 1.661 176.237 174.600 -0.040 0.000 1.024 66 S CA 0.711 58.883 58.200 -0.046 0.000 0.951 66 S CB 0.184 63.362 63.200 -0.036 0.000 0.796 66 S HN 0.443 nan 8.310 nan 0.000 0.498 67 G N 1.252 110.032 108.800 -0.033 0.000 2.175 67 G HA2 -0.297 3.666 3.960 0.005 0.000 0.244 67 G HA3 -0.297 3.666 3.960 0.005 0.000 0.244 67 G C -0.123 174.770 174.900 -0.011 0.000 0.982 67 G CA 0.264 45.353 45.100 -0.018 0.000 0.641 67 G HN 0.833 nan 8.290 nan 0.000 0.527 68 E N 0.738 120.928 120.200 -0.015 0.000 2.415 68 E HA 0.368 4.721 4.350 0.005 0.000 0.262 68 E C 0.079 176.675 176.600 -0.007 0.000 1.038 68 E CA 0.265 56.658 56.400 -0.011 0.000 0.921 68 E CB 0.225 29.916 29.700 -0.015 0.000 0.950 68 E HN 0.527 nan 8.360 nan 0.000 0.438 69 Q N 2.900 122.699 119.800 -0.001 0.000 2.365 69 Q HA 0.407 4.749 4.340 0.005 0.000 0.269 69 Q C -0.549 175.457 176.000 0.009 0.000 1.061 69 Q CA -0.799 55.007 55.803 0.005 0.000 0.816 69 Q CB 2.073 30.817 28.738 0.010 0.000 1.325 69 Q HN 0.547 nan 8.270 nan 0.000 0.446 70 L N 1.936 123.168 121.223 0.015 0.000 2.456 70 L HA 0.402 4.745 4.340 0.005 0.000 0.257 70 L C -1.892 174.998 176.870 0.033 0.000 1.162 70 L CA -1.912 52.944 54.840 0.027 0.000 0.808 70 L CB -0.094 41.988 42.059 0.038 0.000 1.136 70 L HN 0.362 nan 8.230 nan 0.000 0.466 71 P HA 0.073 nan 4.420 nan 0.000 0.268 71 P C -0.786 176.544 177.300 0.050 0.000 1.208 71 P CA -0.313 62.809 63.100 0.038 0.000 0.777 71 P CB 0.465 32.188 31.700 0.037 0.000 0.875 72 A N 2.136 124.984 122.820 0.046 0.000 2.511 72 A HA 0.368 4.690 4.320 0.005 0.000 0.242 72 A C 0.449 178.075 177.584 0.069 0.000 1.069 72 A CA -0.291 51.779 52.037 0.055 0.000 0.763 72 A CB -0.417 18.610 19.000 0.045 0.000 1.001 72 A HN 0.471 nan 8.150 nan 0.000 0.498 73 V N 0.215 120.182 119.914 0.089 0.000 2.863 73 V HA 0.547 4.669 4.120 0.005 0.000 0.307 73 V C -0.001 176.142 176.094 0.081 0.000 1.061 73 V CA -0.879 61.494 62.300 0.122 0.000 1.024 73 V CB 1.591 33.526 31.823 0.186 0.000 1.049 73 V HN 0.784 nan 8.190 nan 0.000 0.471 74 D N 2.810 123.267 120.400 0.095 0.000 2.396 74 D HA 0.437 5.080 4.640 0.005 0.000 0.225 74 D C -1.741 174.575 176.300 0.026 0.000 1.121 74 D CA -2.171 51.849 54.000 0.033 0.000 0.853 74 D CB 1.682 42.489 40.800 0.011 0.000 1.043 74 D HN 0.392 nan 8.370 nan 0.000 0.500 75 P HA -0.063 nan 4.420 nan 0.000 0.222 75 P C 0.527 177.770 177.300 -0.095 0.000 1.147 75 P CA 0.817 63.723 63.100 -0.323 0.000 0.790 75 P CB -0.073 31.388 31.700 -0.399 0.000 0.780 79 A N 0.175 123.036 122.820 0.068 0.000 2.019 79 A HA -0.131 4.192 4.320 0.005 0.000 0.219 79 A C 1.837 179.455 177.584 0.057 0.000 1.164 79 A CA 1.897 53.970 52.037 0.060 0.000 0.644 79 A CB -0.332 18.679 19.000 0.018 0.000 0.805 79 A HN 0.514 nan 8.150 nan 0.000 0.449 80 E N -0.433 119.789 120.200 0.037 0.000 2.479 80 E HA 0.141 4.493 4.350 0.005 0.000 0.193 80 E C -0.479 176.158 176.600 0.062 0.000 1.049 80 E CA -0.359 56.061 56.400 0.034 0.000 0.870 80 E CB 0.294 29.996 29.700 0.003 0.000 0.944 80 E HN 0.352 nan 8.360 nan 0.000 0.492 81 V N 2.780 122.759 119.914 0.108 0.000 2.637 81 V HA -0.028 4.095 4.120 0.005 0.000 0.296 81 V C 0.698 176.861 176.094 0.115 0.000 1.046 81 V CA -0.388 61.992 62.300 0.134 0.000 1.066 81 V CB 1.121 33.076 31.823 0.220 0.000 0.968 81 V HN 0.227 nan 8.190 nan 0.000 0.483 82 S N 3.440 119.198 115.700 0.097 0.000 2.563 82 S HA -0.005 4.468 4.470 0.005 0.000 0.284 82 S C 0.861 175.513 174.600 0.088 0.000 1.331 82 S CA 0.002 58.250 58.200 0.079 0.000 1.047 82 S CB 0.890 64.128 63.200 0.063 0.000 0.859 82 S HN 0.725 nan 8.310 nan 0.000 0.514 83 Q N 1.716 121.557 119.800 0.068 0.000 2.124 83 Q HA -0.111 4.232 4.340 0.005 0.000 0.202 83 Q C 2.087 178.123 176.000 0.060 0.000 0.977 83 Q CA 2.051 57.892 55.803 0.064 0.000 0.850 83 Q CB -0.315 28.451 28.738 0.047 0.000 0.901 83 Q HN 0.889 nan 8.270 nan 0.000 0.429 84 K N -0.919 119.510 120.400 0.048 0.000 2.032 84 K HA -0.127 4.196 4.320 0.005 0.000 0.209 84 K C 2.075 178.716 176.600 0.068 0.000 1.048 84 K CA 1.627 57.934 56.287 0.033 0.000 0.927 84 K CB -0.187 32.318 32.500 0.010 0.000 0.712 84 K HN 0.154 nan 8.250 nan 0.000 0.441 85 S N 1.094 116.865 115.700 0.118 0.000 2.368 85 S HA -0.080 4.393 4.470 0.005 0.000 0.224 85 S C 1.866 176.612 174.600 0.243 0.000 1.029 85 S CA 1.123 59.461 58.200 0.230 0.000 0.988 85 S CB -0.209 63.134 63.200 0.238 0.000 0.838 85 S HN 0.241 nan 8.310 nan 0.000 0.462 86 L N 1.382 122.696 121.223 0.152 0.000 2.046 86 L HA -0.172 4.171 4.340 0.005 0.000 0.208 86 L C 2.132 179.048 176.870 0.077 0.000 1.077 86 L CA 1.159 56.059 54.840 0.100 0.000 0.747 86 L CB -0.593 41.520 42.059 0.090 0.000 0.896 86 L HN 0.193 nan 8.230 nan 0.000 0.432 87 D N -0.111 120.333 120.400 0.074 0.000 2.117 87 D HA -0.139 4.504 4.640 0.005 0.000 0.198 87 D C 2.391 178.733 176.300 0.069 0.000 0.982 87 D CA 1.122 55.151 54.000 0.049 0.000 0.828 87 D CB -0.175 40.642 40.800 0.030 0.000 0.967 87 D HN 0.238 nan 8.370 nan 0.000 0.464 88 L N 0.662 121.941 121.223 0.094 0.000 2.046 88 L HA -0.155 4.187 4.340 0.005 0.000 0.208 88 L C 2.514 179.563 176.870 0.297 0.000 1.077 88 L CA 1.228 56.120 54.840 0.086 0.000 0.747 88 L CB -0.400 41.572 42.059 -0.145 0.000 0.896 88 L HN -0.021 nan 8.230 nan 0.000 0.432 89 A N -0.137 122.926 122.820 0.405 0.000 1.902 89 A HA -0.300 4.023 4.320 0.005 0.000 0.217 89 A C 1.961 179.616 177.584 0.118 0.000 1.181 89 A CA 2.148 54.353 52.037 0.280 0.000 0.623 89 A CB -0.716 18.326 19.000 0.069 0.000 0.818 89 A HN 0.477 nan 8.150 nan 0.000 0.443 90 D N -0.955 119.477 120.400 0.054 0.000 2.117 90 D HA -0.192 4.451 4.640 0.005 0.000 0.197 90 D C 2.122 178.456 176.300 0.056 0.000 0.987 90 D CA 1.663 55.666 54.000 0.004 0.000 0.829 90 D CB -0.146 40.639 40.800 -0.024 0.000 0.961 90 D HN 0.588 nan 8.370 nan 0.000 0.460 91 Q N -0.355 119.500 119.800 0.092 0.000 2.077 91 Q HA -0.160 4.183 4.340 0.005 0.000 0.206 91 Q C 2.421 178.539 176.000 0.197 0.000 0.989 91 Q CA 1.551 57.429 55.803 0.125 0.000 0.853 91 Q CB -0.088 28.715 28.738 0.108 0.000 0.907 91 Q HN 0.269 nan 8.270 nan 0.000 0.418 92 V N 0.159 120.215 119.914 0.236 0.000 2.295 92 V HA -0.243 3.880 4.120 0.005 0.000 0.246 92 V C 2.285 178.494 176.094 0.192 0.000 1.049 92 V CA 1.504 63.983 62.300 0.299 0.000 1.024 92 V CB -0.556 31.462 31.823 0.325 0.000 0.648 92 V HN 0.194 nan 8.190 nan 0.000 0.447 93 V N -0.322 119.659 119.914 0.111 0.000 2.287 93 V HA -0.279 3.843 4.120 0.005 0.000 0.248 93 V C 2.604 178.715 176.094 0.027 0.000 1.053 93 V CA 1.944 64.269 62.300 0.043 0.000 1.027 93 V CB -0.689 31.130 31.823 -0.006 0.000 0.646 93 V HN 0.533 nan 8.190 nan 0.000 0.447 94 Q N -0.742 119.079 119.800 0.036 0.000 2.172 94 Q HA -0.190 4.152 4.340 0.005 0.000 0.200 94 Q C 2.137 178.139 176.000 0.004 0.000 0.964 94 Q CA 1.910 57.716 55.803 0.005 0.000 0.855 94 Q CB -0.619 28.125 28.738 0.011 0.000 0.918 94 Q HN 0.887 nan 8.270 nan 0.000 0.444 95 H N 0.783 119.826 119.070 -0.045 0.000 2.319 95 H HA -0.050 4.508 4.556 0.004 0.000 0.299 95 H C 1.938 177.180 175.328 -0.143 0.000 1.092 95 H CA 1.801 57.772 56.048 -0.128 0.000 1.302 95 H CB -0.166 29.450 29.762 -0.244 0.000 1.373 95 H HN 0.135 nan 8.280 nan 0.000 0.497 96 I N -0.031 120.457 120.570 -0.137 0.000 2.179 96 I HA -0.043 4.130 4.170 0.005 0.000 0.242 96 I C 1.394 177.435 176.117 -0.127 0.000 1.088 96 I CA 0.856 62.064 61.300 -0.153 0.000 1.357 96 I CB -0.660 37.325 38.000 -0.025 0.000 1.051 96 I HN 0.643 nan 8.210 nan 0.000 0.409 97 G N -0.425 108.317 108.800 -0.096 0.000 2.758 97 G HA2 -0.268 3.695 3.960 0.005 0.000 0.686 97 G HA3 -0.268 3.695 3.960 0.005 0.000 0.686 97 G C -0.033 174.853 174.900 -0.024 0.000 1.389 97 G CA -0.176 44.850 45.100 -0.123 0.000 0.845 97 G HN 0.619 nan 8.290 nan 0.000 0.572 98 H N -2.601 116.436 119.070 -0.056 0.000 2.820 98 H HA -0.159 4.400 4.556 0.005 0.000 0.295 98 H C 0.772 176.075 175.328 -0.042 0.000 1.187 98 H CA 1.285 57.305 56.048 -0.046 0.000 1.144 98 H CB -1.541 28.193 29.762 -0.048 0.000 1.354 98 H HN 0.637 nan 8.280 nan 0.000 0.395 99 L N -0.011 121.222 121.223 0.017 0.000 2.323 99 L HA 0.351 4.694 4.340 0.005 0.000 0.265 99 L C 0.681 177.543 176.870 -0.012 0.000 1.012 99 L CA -0.989 53.852 54.840 0.003 0.000 0.820 99 L CB 1.664 43.716 42.059 -0.012 0.000 1.334 99 L HN 0.192 nan 8.230 nan 0.000 0.427 100 E N 0.323 120.517 120.200 -0.009 0.000 2.414 100 E HA -0.004 4.349 4.350 0.005 0.000 0.263 100 E C 0.766 177.346 176.600 -0.033 0.000 1.000 100 E CA -0.261 56.132 56.400 -0.012 0.000 0.914 100 E CB 1.451 31.152 29.700 0.002 0.000 0.948 100 E HN 0.346 nan 8.360 nan 0.000 0.444 101 V N 3.173 123.063 119.914 -0.039 0.000 2.380 101 V HA -0.315 3.808 4.120 0.005 0.000 0.251 101 V C 1.976 177.988 176.094 -0.137 0.000 1.063 101 V CA 2.380 64.636 62.300 -0.075 0.000 1.055 101 V CB -0.602 31.187 31.823 -0.057 0.000 0.657 101 V HN 0.838 nan 8.190 nan 0.000 0.455 102 A N -0.860 121.913 122.820 -0.079 0.000 2.248 102 A HA -0.121 4.201 4.320 0.005 0.000 0.210 102 A C 2.035 179.557 177.584 -0.104 0.000 1.174 102 A CA 0.844 52.833 52.037 -0.080 0.000 0.750 102 A CB -0.409 18.674 19.000 0.138 0.000 0.780 102 A HN 0.567 nan 8.150 nan 0.000 0.478 103 E N 0.682 120.830 120.200 -0.086 0.000 2.333 103 E HA -0.226 4.126 4.350 0.005 0.000 0.198 103 E C 1.825 178.355 176.600 -0.117 0.000 1.007 103 E CA 1.371 57.739 56.400 -0.053 0.000 0.845 103 E CB -0.181 29.501 29.700 -0.029 0.000 0.766 103 E HN 0.954 nan 8.360 nan 0.000 0.507 104 K N -0.040 120.201 120.400 -0.264 0.000 2.209 104 K HA -0.166 4.157 4.320 0.005 0.000 0.204 104 K C 1.633 178.019 176.600 -0.356 0.000 1.048 104 K CA 1.128 57.231 56.287 -0.307 0.000 0.940 104 K CB -0.394 31.875 32.500 -0.384 0.000 0.729 104 K HN 0.048 nan 8.250 nan 0.000 0.451 105 Y N 1.803 121.899 120.300 -0.340 0.000 2.109 105 Y HA -0.159 4.394 4.550 0.004 0.000 0.285 105 Y C 2.587 178.163 175.900 -0.539 0.000 1.131 105 Y CA 0.850 58.498 58.100 -0.753 0.000 1.121 105 Y CB -0.758 36.782 38.460 -1.534 0.000 0.987 105 Y HN -0.189 nan 8.280 nan 0.000 0.495 106 V N -0.115 119.709 119.914 -0.150 0.000 2.407 106 V HA -0.250 3.873 4.120 0.005 0.000 0.248 106 V C 2.322 178.385 176.094 -0.053 0.000 1.055 106 V CA 1.492 63.826 62.300 0.057 0.000 1.049 106 V CB -0.850 31.046 31.823 0.121 0.000 0.662 106 V HN 0.346 nan 8.190 nan 0.000 0.455 107 L N 1.244 122.385 121.223 -0.138 0.000 2.083 107 L HA -0.156 4.187 4.340 0.005 0.000 0.209 107 L C 2.716 179.363 176.870 -0.372 0.000 1.083 107 L CA 2.459 57.118 54.840 -0.302 0.000 0.752 107 L CB -0.795 41.128 42.059 -0.227 0.000 0.899 107 L HN 0.507 nan 8.230 nan 0.000 0.433 108 S N -0.787 114.804 115.700 -0.182 0.000 2.419 108 S HA -0.181 4.292 4.470 0.005 0.000 0.235 108 S C 1.983 176.598 174.600 0.025 0.000 1.019 108 S CA 1.286 59.453 58.200 -0.056 0.000 0.982 108 S CB -0.809 62.439 63.200 0.080 0.000 0.789 108 S HN 0.408 nan 8.310 nan 0.000 0.490 109 I N 2.373 122.975 120.570 0.054 0.000 2.394 109 I HA -0.115 4.058 4.170 0.005 0.000 0.251 109 I C 2.536 178.641 176.117 -0.019 0.000 1.136 109 I CA 1.228 62.557 61.300 0.048 0.000 1.425 109 I CB -1.775 36.244 38.000 0.031 0.000 1.079 109 I HN 0.479 nan 8.210 nan 0.000 0.425 110 H N -0.173 118.804 119.070 -0.155 0.000 2.357 110 H HA -0.129 4.429 4.556 0.004 0.000 0.301 110 H C 2.216 177.663 175.328 0.199 0.000 1.082 110 H CA 1.426 57.433 56.048 -0.068 0.000 1.342 110 H CB -0.100 29.513 29.762 -0.247 0.000 1.389 110 H HN 0.206 nan 8.280 nan 0.000 0.511 111 F N 1.263 121.387 119.950 0.291 0.000 2.259 111 F HA -0.059 4.470 4.527 0.003 0.000 0.298 111 F C 2.518 178.377 175.800 0.099 0.000 1.088 111 F CA 0.622 58.743 58.000 0.203 0.000 1.358 111 F CB -0.745 38.340 39.000 0.142 0.000 1.040 111 F HN 0.095 nan 8.300 nan 0.000 0.505 112 E N 0.679 121.030 120.200 0.252 0.000 2.031 112 E HA -0.144 4.208 4.350 0.005 0.000 0.193 112 E C 2.355 179.019 176.600 0.108 0.000 0.994 112 E CA 1.490 57.977 56.400 0.146 0.000 0.800 112 E CB -0.455 29.311 29.700 0.110 0.000 0.752 112 E HN 0.186 nan 8.360 nan 0.000 0.447 113 A N 0.498 123.381 122.820 0.105 0.000 1.933 113 A HA -0.081 4.241 4.320 0.005 0.000 0.218 113 A C 2.340 179.980 177.584 0.094 0.000 1.175 113 A CA 1.969 54.052 52.037 0.075 0.000 0.628 113 A CB -0.850 18.177 19.000 0.045 0.000 0.814 113 A HN 0.345 nan 8.150 nan 0.000 0.444 114 A N -1.107 121.798 122.820 0.141 0.000 2.119 114 A HA -0.064 4.259 4.320 0.005 0.000 0.217 114 A C 1.854 179.423 177.584 -0.025 0.000 1.153 114 A CA 1.256 53.325 52.037 0.053 0.000 0.692 114 A CB -0.312 18.628 19.000 -0.100 0.000 0.799 114 A HN 0.654 nan 8.150 nan 0.000 0.458 115 Q N -0.682 119.122 119.800 0.007 0.000 2.280 115 Q HA 0.076 4.419 4.340 0.005 0.000 0.201 115 Q C -0.674 175.332 176.000 0.010 0.000 0.890 115 Q CA 0.009 55.807 55.803 -0.007 0.000 0.947 115 Q CB 0.426 29.166 28.738 0.002 0.000 1.081 115 Q HN 0.487 nan 8.270 nan 0.000 0.502 116 D N 0.523 120.936 120.400 0.020 0.000 2.772 116 D HA -0.181 4.461 4.640 0.005 0.000 0.233 116 D C -0.024 176.287 176.300 0.018 0.000 1.143 116 D CA 1.023 55.034 54.000 0.019 0.000 0.700 116 D CB -0.720 40.087 40.800 0.012 0.000 1.076 116 D HN 0.321 nan 8.370 nan 0.000 0.430 117 K N -0.490 119.926 120.400 0.026 0.000 2.373 117 K HA 0.259 4.582 4.320 0.005 0.000 0.202 117 K C 1.221 177.835 176.600 0.023 0.000 1.025 117 K CA -0.173 56.129 56.287 0.026 0.000 1.115 117 K CB 1.018 33.539 32.500 0.035 0.000 0.858 117 K HN 0.279 nan 8.250 nan 0.000 0.525 118 I N 0.000 120.581 120.570 0.019 0.000 2.984 118 I HA 0.000 4.173 4.170 0.005 0.000 0.288 118 I CA 0.000 61.304 61.300 0.007 0.000 1.566 118 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494