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 2xdj_1_D DATA FIRST_RESID 2 DATA SEQUENCE GSVEDRVTQL ERISNAHSQL LTQLQQQLSD NQSDIDSLRG QIQENQYQLN DATA SEQUENCE QVVERQKQIL LQIDSLS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.898 174.900 -0.003 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 S N 0.903 116.601 115.700 -0.003 0.000 2.566 3 S HA 0.320 4.789 4.470 -0.001 0.000 0.280 3 S C 1.579 176.177 174.600 -0.004 0.000 1.343 3 S CA 0.225 58.423 58.200 -0.003 0.000 1.036 3 S CB 1.734 64.933 63.200 -0.003 0.000 0.866 3 S HN 0.471 nan 8.310 nan 0.000 0.526 4 V N 2.117 122.029 119.914 -0.003 0.000 2.469 4 V HA -0.171 3.949 4.120 -0.001 0.000 0.251 4 V C 2.477 178.568 176.094 -0.004 0.000 1.064 4 V CA 2.318 64.616 62.300 -0.003 0.000 1.066 4 V CB -1.290 30.531 31.823 -0.003 0.000 0.667 4 V HN 0.880 nan 8.190 nan 0.000 0.461 5 E N -0.185 120.013 120.200 -0.004 0.000 2.107 5 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 5 E C 1.964 178.560 176.600 -0.007 0.000 0.982 5 E CA 1.180 57.577 56.400 -0.005 0.000 0.809 5 E CB -0.263 29.434 29.700 -0.005 0.000 0.756 5 E HN 0.547 nan 8.360 nan 0.000 0.459 6 D N 0.300 120.696 120.400 -0.006 0.000 2.123 6 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 6 D C 1.882 178.176 176.300 -0.010 0.000 0.992 6 D CA 1.088 55.083 54.000 -0.008 0.000 0.833 6 D CB -0.076 40.720 40.800 -0.006 0.000 0.954 6 D HN 0.098 nan 8.370 nan 0.000 0.455 7 R N 0.163 120.658 120.500 -0.008 0.000 2.093 7 R HA -0.021 4.319 4.340 -0.001 0.000 0.224 7 R C 2.435 178.727 176.300 -0.012 0.000 1.101 7 R CA 0.784 56.879 56.100 -0.010 0.000 0.979 7 R CB -0.342 29.954 30.300 -0.007 0.000 0.877 7 R HN 0.184 nan 8.270 nan 0.000 0.441 8 V N -0.097 119.811 119.914 -0.010 0.000 2.548 8 V HA -0.156 3.964 4.120 -0.001 0.000 0.249 8 V C 1.693 177.778 176.094 -0.015 0.000 1.055 8 V CA 2.096 64.389 62.300 -0.012 0.000 1.065 8 V CB -0.388 31.430 31.823 -0.008 0.000 0.681 8 V HN 0.202 nan 8.190 nan 0.000 0.462 9 T N 0.134 114.679 114.554 -0.014 0.000 2.635 9 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 9 T C 2.006 176.692 174.700 -0.023 0.000 1.040 9 T CA 2.275 64.365 62.100 -0.016 0.000 1.156 9 T CB -0.360 68.500 68.868 -0.013 0.000 0.863 9 T HN 0.521 nan 8.240 nan 0.000 0.430 10 Q N 0.258 120.044 119.800 -0.023 0.000 2.119 10 Q HA 0.064 4.403 4.340 -0.001 0.000 0.201 10 Q C 2.455 178.428 176.000 -0.045 0.000 0.972 10 Q CA 1.036 56.821 55.803 -0.031 0.000 0.847 10 Q CB -0.446 28.277 28.738 -0.025 0.000 0.903 10 Q HN 0.506 nan 8.270 nan 0.000 0.433 11 L N 0.236 121.435 121.223 -0.039 0.000 2.141 11 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 11 L C 2.127 178.963 176.870 -0.058 0.000 1.094 11 L CA 1.011 55.822 54.840 -0.048 0.000 0.763 11 L CB -0.129 41.914 42.059 -0.027 0.000 0.908 11 L HN 0.194 nan 8.230 nan 0.000 0.437 12 E N -0.622 119.552 120.200 -0.042 0.000 2.152 12 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 12 E C 2.243 178.811 176.600 -0.052 0.000 0.983 12 E CA 0.574 56.951 56.400 -0.039 0.000 0.818 12 E CB 0.068 29.753 29.700 -0.025 0.000 0.758 12 E HN 0.262 nan 8.360 nan 0.000 0.467 13 R N 0.693 121.159 120.500 -0.057 0.000 2.062 13 R HA -0.098 4.241 4.340 -0.001 0.000 0.231 13 R C 2.259 178.497 176.300 -0.103 0.000 1.136 13 R CA 1.210 57.273 56.100 -0.062 0.000 0.948 13 R CB -0.198 30.072 30.300 -0.050 0.000 0.845 13 R HN 0.154 nan 8.270 nan 0.000 0.430 14 I N 0.245 120.725 120.570 -0.150 0.000 2.208 14 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 14 I C 2.595 178.457 176.117 -0.425 0.000 1.097 14 I CA 1.388 62.507 61.300 -0.301 0.000 1.363 14 I CB -0.408 37.412 38.000 -0.300 0.000 1.051 14 I HN 0.275 nan 8.210 nan 0.000 0.413 15 S N 1.131 116.688 115.700 -0.238 0.000 2.370 15 S HA -0.268 4.201 4.470 -0.001 0.000 0.226 15 S C 1.822 176.387 174.600 -0.058 0.000 1.033 15 S CA 2.326 60.448 58.200 -0.131 0.000 1.011 15 S CB -0.496 62.675 63.200 -0.049 0.000 0.852 15 S HN 0.540 nan 8.310 nan 0.000 0.457 16 N N 0.713 119.378 118.700 -0.059 0.000 2.270 16 N HA 0.058 4.797 4.740 -0.001 0.000 0.181 16 N C 1.728 177.233 175.510 -0.008 0.000 1.016 16 N CA 1.271 54.309 53.050 -0.021 0.000 0.870 16 N CB -0.511 37.963 38.487 -0.021 0.000 0.979 16 N HN 0.408 nan 8.380 nan 0.000 0.431 17 A N -0.010 122.784 122.820 -0.043 0.000 1.877 17 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 17 A C 1.881 179.524 177.584 0.099 0.000 1.186 17 A CA 1.601 53.638 52.037 -0.000 0.000 0.620 17 A CB -1.199 17.778 19.000 -0.039 0.000 0.822 17 A HN 0.604 nan 8.150 nan 0.000 0.443 18 H N -0.920 118.150 119.070 0.000 0.000 2.387 18 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 18 H C 2.600 177.928 175.328 0.000 0.000 1.090 18 H CA 0.925 56.973 56.048 0.000 0.000 1.332 18 H CB 0.116 29.878 29.762 0.000 0.000 1.386 18 H HN 0.498 nan 8.280 nan 0.000 0.516 19 S N 0.608 116.387 115.700 0.132 0.000 2.359 19 S HA -0.212 4.258 4.470 -0.001 0.000 0.224 19 S C 2.073 176.703 174.600 0.049 0.000 1.035 19 S CA 1.309 59.550 58.200 0.069 0.000 1.018 19 S CB -0.179 63.047 63.200 0.043 0.000 0.876 19 S HN 0.442 nan 8.310 nan 0.000 0.448 20 Q N 0.141 119.969 119.800 0.047 0.000 2.050 20 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 20 Q C 2.258 178.279 176.000 0.034 0.000 0.980 20 Q CA 1.169 56.992 55.803 0.033 0.000 0.840 20 Q CB -0.305 28.450 28.738 0.027 0.000 0.898 20 Q HN 0.339 nan 8.270 nan 0.000 0.424 21 L N 0.419 121.671 121.223 0.048 0.000 2.046 21 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 21 L C 1.846 178.725 176.870 0.016 0.000 1.077 21 L CA 1.602 56.462 54.840 0.034 0.000 0.747 21 L CB -0.449 41.638 42.059 0.047 0.000 0.896 21 L HN 0.236 nan 8.230 nan 0.000 0.432 22 L N -1.260 119.974 121.223 0.018 0.000 2.046 22 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 22 L C 2.340 179.214 176.870 0.006 0.000 1.077 22 L CA 1.840 56.683 54.840 0.004 0.000 0.747 22 L CB -0.966 41.098 42.059 0.009 0.000 0.896 22 L HN 0.277 nan 8.230 nan 0.000 0.432 23 T N -1.112 113.450 114.554 0.012 0.000 2.720 23 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 23 T C 1.888 176.592 174.700 0.006 0.000 1.037 23 T CA 1.137 63.242 62.100 0.009 0.000 1.144 23 T CB -0.164 68.711 68.868 0.011 0.000 0.864 23 T HN 0.326 nan 8.240 nan 0.000 0.444 24 Q N 0.252 120.057 119.800 0.008 0.000 2.124 24 Q HA -0.004 4.335 4.340 -0.001 0.000 0.202 24 Q C 2.368 178.369 176.000 0.003 0.000 0.977 24 Q CA 0.915 56.721 55.803 0.006 0.000 0.850 24 Q CB -0.537 28.205 28.738 0.008 0.000 0.901 24 Q HN 0.367 nan 8.270 nan 0.000 0.429 25 L N 0.950 122.173 121.223 0.001 0.000 2.109 25 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 25 L C 2.184 179.053 176.870 -0.003 0.000 1.086 25 L CA 1.623 56.461 54.840 -0.004 0.000 0.760 25 L CB -0.345 41.709 42.059 -0.009 0.000 0.910 25 L HN 0.145 nan 8.230 nan 0.000 0.437 26 Q N -1.331 118.468 119.800 -0.002 0.000 2.167 26 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 26 Q C 2.161 178.161 176.000 -0.001 0.000 0.970 26 Q CA 1.521 57.323 55.803 -0.002 0.000 0.855 26 Q CB -0.067 28.670 28.738 -0.000 0.000 0.911 26 Q HN 0.621 nan 8.270 nan 0.000 0.438 27 Q N 0.264 120.064 119.800 0.000 0.000 2.049 27 Q HA -0.165 4.174 4.340 -0.001 0.000 0.198 27 Q C 1.994 177.994 176.000 0.000 0.000 0.971 27 Q CA 1.132 56.936 55.803 0.001 0.000 0.833 27 Q CB 0.078 28.817 28.738 0.002 0.000 0.896 27 Q HN 0.433 nan 8.270 nan 0.000 0.434 28 Q N 0.092 119.892 119.800 -0.000 0.000 2.230 28 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 28 Q C 2.013 178.012 176.000 -0.001 0.000 0.963 28 Q CA 0.529 56.332 55.803 -0.000 0.000 0.866 28 Q CB 0.002 28.739 28.738 -0.000 0.000 0.931 28 Q HN 0.212 nan 8.270 nan 0.000 0.452 29 L N 0.299 121.521 121.223 -0.002 0.000 2.027 29 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 29 L C 2.330 179.199 176.870 -0.002 0.000 1.074 29 L CA 1.912 56.750 54.840 -0.003 0.000 0.745 29 L CB -0.918 41.138 42.059 -0.004 0.000 0.898 29 L HN 0.069 nan 8.230 nan 0.000 0.433 30 S N -0.766 114.933 115.700 -0.002 0.000 2.359 30 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 30 S C 1.738 176.338 174.600 -0.001 0.000 1.035 30 S CA 1.642 59.841 58.200 -0.001 0.000 1.018 30 S CB -0.472 62.727 63.200 -0.001 0.000 0.876 30 S HN 0.600 nan 8.310 nan 0.000 0.448 31 D N 1.005 121.405 120.400 -0.001 0.000 2.104 31 D HA -0.104 4.536 4.640 -0.001 0.000 0.194 31 D C 1.887 178.186 176.300 -0.000 0.000 0.994 31 D CA 1.276 55.276 54.000 -0.000 0.000 0.830 31 D CB -0.884 39.916 40.800 -0.000 0.000 0.959 31 D HN 0.477 nan 8.370 nan 0.000 0.452 32 N N 0.335 119.034 118.700 -0.001 0.000 2.166 32 N HA -0.149 4.590 4.740 -0.001 0.000 0.186 32 N C 1.675 177.184 175.510 -0.001 0.000 1.019 32 N CA 1.093 54.142 53.050 -0.001 0.000 0.856 32 N CB 0.063 38.549 38.487 -0.001 0.000 0.993 32 N HN 0.231 nan 8.380 nan 0.000 0.426 33 Q N -0.737 119.062 119.800 -0.001 0.000 2.119 33 Q HA -0.030 4.309 4.340 -0.001 0.000 0.201 33 Q C 1.975 177.974 176.000 -0.001 0.000 0.972 33 Q CA 1.307 57.109 55.803 -0.001 0.000 0.847 33 Q CB 0.012 28.749 28.738 -0.002 0.000 0.903 33 Q HN 0.345 nan 8.270 nan 0.000 0.433 34 S N 1.344 117.043 115.700 -0.001 0.000 2.356 34 S HA -0.159 4.310 4.470 -0.001 0.000 0.223 34 S C 1.368 175.967 174.600 -0.000 0.000 1.032 34 S CA 1.453 59.653 58.200 -0.001 0.000 1.005 34 S CB -0.284 62.916 63.200 -0.001 0.000 0.867 34 S HN 0.346 nan 8.310 nan 0.000 0.449 35 D N 1.461 121.861 120.400 -0.000 0.000 2.123 35 D HA -0.038 4.601 4.640 -0.001 0.000 0.196 35 D C 1.813 178.113 176.300 0.001 0.000 0.992 35 D CA 0.735 54.735 54.000 0.000 0.000 0.833 35 D CB -0.441 40.359 40.800 0.001 0.000 0.954 35 D HN 0.345 nan 8.370 nan 0.000 0.455 36 I N 1.118 121.688 120.570 0.000 0.000 2.151 36 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 36 I C 1.805 177.922 176.117 0.001 0.000 1.080 36 I CA 1.246 62.546 61.300 0.001 0.000 1.339 36 I CB -0.182 37.818 38.000 0.000 0.000 1.039 36 I HN -0.085 nan 8.210 nan 0.000 0.409 37 D N 0.404 120.804 120.400 -0.000 0.000 2.117 37 D HA -0.124 4.516 4.640 -0.001 0.000 0.197 37 D C 2.410 178.710 176.300 -0.000 0.000 0.987 37 D CA 1.294 55.294 54.000 -0.001 0.000 0.829 37 D CB -0.184 40.615 40.800 -0.002 0.000 0.961 37 D HN 0.203 nan 8.370 nan 0.000 0.460 38 S N 0.406 116.106 115.700 0.000 0.000 2.368 38 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 38 S C 1.828 176.430 174.600 0.002 0.000 1.029 38 S CA 0.309 58.510 58.200 0.000 0.000 0.988 38 S CB -0.184 63.016 63.200 0.001 0.000 0.838 38 S HN 0.165 nan 8.310 nan 0.000 0.462 39 L N 2.140 123.364 121.223 0.003 0.000 2.093 39 L HA 0.091 4.431 4.340 -0.001 0.000 0.208 39 L C 2.255 179.128 176.870 0.006 0.000 1.085 39 L CA 1.561 56.404 54.840 0.004 0.000 0.755 39 L CB -0.532 41.529 42.059 0.004 0.000 0.904 39 L HN 0.120 nan 8.230 nan 0.000 0.435 40 R N -0.611 119.891 120.500 0.004 0.000 2.083 40 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 40 R C 2.171 178.474 176.300 0.006 0.000 1.137 40 R CA 1.512 57.614 56.100 0.005 0.000 0.951 40 R CB -0.810 29.491 30.300 0.003 0.000 0.851 40 R HN 0.548 nan 8.270 nan 0.000 0.434 41 G N 0.182 108.983 108.800 0.003 0.000 2.440 41 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.218 41 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.218 41 G C 1.289 176.193 174.900 0.007 0.000 1.154 41 G CA 0.804 45.904 45.100 0.001 0.000 0.767 41 G HN 0.460 nan 8.290 nan 0.000 0.552 42 Q N -0.148 119.657 119.800 0.008 0.000 2.079 42 Q HA -0.036 4.303 4.340 -0.001 0.000 0.200 42 Q C 2.556 178.567 176.000 0.020 0.000 0.974 42 Q CA 1.041 56.852 55.803 0.013 0.000 0.840 42 Q CB -0.223 28.521 28.738 0.011 0.000 0.898 42 Q HN 0.565 nan 8.270 nan 0.000 0.430 43 I N 0.685 121.266 120.570 0.018 0.000 2.163 43 I HA -0.349 3.820 4.170 -0.001 0.000 0.243 43 I C 2.475 178.612 176.117 0.033 0.000 1.085 43 I CA 1.545 62.858 61.300 0.022 0.000 1.347 43 I CB -0.300 37.710 38.000 0.017 0.000 1.044 43 I HN 0.327 nan 8.210 nan 0.000 0.408 44 Q N 0.073 119.891 119.800 0.031 0.000 2.135 44 Q HA -0.281 4.058 4.340 -0.001 0.000 0.204 44 Q C 2.132 178.174 176.000 0.070 0.000 0.981 44 Q CA 1.799 57.627 55.803 0.042 0.000 0.856 44 Q CB -0.121 28.630 28.738 0.021 0.000 0.902 44 Q HN 0.372 nan 8.270 nan 0.000 0.425 45 E N 0.918 121.151 120.200 0.055 0.000 2.107 45 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 45 E C 1.485 178.157 176.600 0.119 0.000 0.982 45 E CA 1.391 57.841 56.400 0.082 0.000 0.809 45 E CB -0.196 29.530 29.700 0.044 0.000 0.756 45 E HN 0.277 nan 8.360 nan 0.000 0.459 46 N N -0.076 118.668 118.700 0.074 0.000 2.120 46 N HA -0.213 4.526 4.740 -0.001 0.000 0.188 46 N C 1.877 177.421 175.510 0.056 0.000 1.024 46 N CA 1.670 54.755 53.050 0.058 0.000 0.852 46 N CB -0.127 38.381 38.487 0.034 0.000 1.003 46 N HN 0.210 nan 8.380 nan 0.000 0.424 47 Q N -1.370 118.468 119.800 0.063 0.000 2.084 47 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 47 Q C 1.733 177.769 176.000 0.061 0.000 0.978 47 Q CA 1.569 57.404 55.803 0.052 0.000 0.844 47 Q CB -0.240 28.533 28.738 0.058 0.000 0.898 47 Q HN 0.613 nan 8.270 nan 0.000 0.426 48 Y N 0.913 121.212 120.300 -0.000 0.000 2.145 48 Y HA -0.263 4.286 4.550 -0.001 0.000 0.286 48 Y C 2.006 177.906 175.900 -0.000 0.000 1.145 48 Y CA 2.089 60.189 58.100 -0.000 0.000 1.148 48 Y CB -0.074 38.386 38.460 -0.000 0.000 0.981 48 Y HN 0.152 nan 8.280 nan 0.000 0.507 49 Q N -0.028 119.747 119.800 -0.043 0.000 2.124 49 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 49 Q C 2.406 178.324 176.000 -0.137 0.000 0.977 49 Q CA 1.653 57.388 55.803 -0.114 0.000 0.850 49 Q CB -0.249 28.501 28.738 0.019 0.000 0.901 49 Q HN 0.536 nan 8.270 nan 0.000 0.429 50 L N 0.864 122.038 121.223 -0.082 0.000 2.046 50 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 50 L C 1.802 178.611 176.870 -0.101 0.000 1.077 50 L CA 1.018 55.816 54.840 -0.069 0.000 0.747 50 L CB -0.306 41.733 42.059 -0.034 0.000 0.896 50 L HN 0.327 nan 8.230 nan 0.000 0.432 51 N N 0.014 118.633 118.700 -0.136 0.000 2.094 51 N HA -0.253 4.487 4.740 -0.001 0.000 0.191 51 N C 1.768 177.171 175.510 -0.179 0.000 1.023 51 N CA 1.447 54.411 53.050 -0.143 0.000 0.857 51 N CB -0.267 38.117 38.487 -0.170 0.000 1.013 51 N HN 0.481 nan 8.380 nan 0.000 0.426 52 Q N 0.000 119.634 119.800 -0.277 0.000 2.083 52 Q HA 0.003 4.342 4.340 -0.001 0.000 0.198 52 Q C 2.125 178.047 176.000 -0.131 0.000 0.969 52 Q CA 0.813 56.475 55.803 -0.235 0.000 0.838 52 Q CB 0.025 28.580 28.738 -0.304 0.000 0.900 52 Q HN 0.139 nan 8.270 nan 0.000 0.436 53 V N 0.394 120.242 119.914 -0.110 0.000 2.332 53 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 53 V C 2.237 178.299 176.094 -0.054 0.000 1.055 53 V CA 1.438 63.698 62.300 -0.067 0.000 1.038 53 V CB -0.485 31.306 31.823 -0.053 0.000 0.651 53 V HN 0.194 nan 8.190 nan 0.000 0.450 54 V N -0.352 119.527 119.914 -0.058 0.000 2.332 54 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 54 V C 2.551 178.620 176.094 -0.041 0.000 1.055 54 V CA 2.231 64.504 62.300 -0.044 0.000 1.038 54 V CB -0.566 31.232 31.823 -0.043 0.000 0.651 54 V HN 0.523 nan 8.190 nan 0.000 0.450 55 E N -0.133 120.036 120.200 -0.052 0.000 2.106 55 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 55 E C 2.260 178.839 176.600 -0.036 0.000 0.984 55 E CA 0.922 57.296 56.400 -0.043 0.000 0.806 55 E CB -0.265 29.402 29.700 -0.055 0.000 0.750 55 E HN 0.398 nan 8.360 nan 0.000 0.458 56 R N 0.499 120.975 120.500 -0.040 0.000 2.092 56 R HA -0.091 4.248 4.340 -0.001 0.000 0.231 56 R C 2.178 178.465 176.300 -0.023 0.000 1.119 56 R CA 1.834 57.916 56.100 -0.030 0.000 0.970 56 R CB -0.353 29.928 30.300 -0.032 0.000 0.864 56 R HN 0.240 nan 8.270 nan 0.000 0.440 57 Q N 0.288 120.074 119.800 -0.024 0.000 2.050 57 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 57 Q C 1.632 177.622 176.000 -0.016 0.000 0.980 57 Q CA 1.924 57.716 55.803 -0.019 0.000 0.840 57 Q CB 0.019 28.745 28.738 -0.020 0.000 0.898 57 Q HN 0.311 nan 8.270 nan 0.000 0.424 58 K N -0.037 120.352 120.400 -0.018 0.000 2.044 58 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 58 K C 2.323 178.916 176.600 -0.013 0.000 1.049 58 K CA 1.632 57.910 56.287 -0.015 0.000 0.927 58 K CB -0.132 32.358 32.500 -0.016 0.000 0.713 58 K HN 0.300 nan 8.250 nan 0.000 0.443 59 Q N 0.643 120.435 119.800 -0.014 0.000 2.061 59 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 59 Q C 2.266 178.260 176.000 -0.010 0.000 0.984 59 Q CA 1.492 57.288 55.803 -0.011 0.000 0.846 59 Q CB -0.236 28.495 28.738 -0.012 0.000 0.902 59 Q HN 0.377 nan 8.270 nan 0.000 0.421 60 I N 0.689 121.252 120.570 -0.011 0.000 2.151 60 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 60 I C 2.305 178.417 176.117 -0.008 0.000 1.080 60 I CA 1.124 62.418 61.300 -0.009 0.000 1.339 60 I CB -0.225 37.769 38.000 -0.010 0.000 1.039 60 I HN 0.184 nan 8.210 nan 0.000 0.409 61 L N -0.079 121.139 121.223 -0.008 0.000 2.131 61 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 61 L C 2.415 179.282 176.870 -0.006 0.000 1.092 61 L CA 1.000 55.836 54.840 -0.007 0.000 0.759 61 L CB -0.487 41.567 42.059 -0.008 0.000 0.903 61 L HN 0.325 nan 8.230 nan 0.000 0.435 62 L N -2.675 118.544 121.223 -0.006 0.000 2.109 62 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 62 L C 2.330 179.197 176.870 -0.005 0.000 1.086 62 L CA 1.297 56.134 54.840 -0.005 0.000 0.760 62 L CB -1.124 40.932 42.059 -0.005 0.000 0.910 62 L HN 0.141 nan 8.230 nan 0.000 0.437 63 Q N 0.564 120.361 119.800 -0.005 0.000 2.084 63 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 63 Q C 2.445 178.443 176.000 -0.004 0.000 0.978 63 Q CA 1.958 57.758 55.803 -0.004 0.000 0.844 63 Q CB -0.411 28.324 28.738 -0.004 0.000 0.898 63 Q HN 0.555 nan 8.270 nan 0.000 0.426 64 I N 1.331 121.898 120.570 -0.004 0.000 2.163 64 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 64 I C 1.793 177.908 176.117 -0.003 0.000 1.085 64 I CA 1.220 62.518 61.300 -0.004 0.000 1.347 64 I CB -0.235 37.762 38.000 -0.004 0.000 1.044 64 I HN 0.161 nan 8.210 nan 0.000 0.408 65 D N 0.364 120.762 120.400 -0.004 0.000 2.116 65 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 65 D C 2.388 178.686 176.300 -0.003 0.000 0.998 65 D CA 1.991 55.989 54.000 -0.003 0.000 0.836 65 D CB -0.325 40.473 40.800 -0.003 0.000 0.951 65 D HN 0.419 nan 8.370 nan 0.000 0.449 66 S N 0.852 116.551 115.700 -0.003 0.000 2.348 66 S HA -0.135 4.334 4.470 -0.001 0.000 0.221 66 S C 2.327 176.925 174.600 -0.002 0.000 1.033 66 S CA 0.750 58.949 58.200 -0.002 0.000 1.010 66 S CB -0.891 62.307 63.200 -0.002 0.000 0.891 66 S HN 0.266 nan 8.310 nan 0.000 0.442 67 L N 1.433 122.654 121.223 -0.002 0.000 2.265 67 L HA 0.011 4.350 4.340 -0.001 0.000 0.215 67 L C 1.696 178.565 176.870 -0.002 0.000 1.117 67 L CA 0.322 55.161 54.840 -0.002 0.000 0.782 67 L CB -0.780 41.278 42.059 -0.002 0.000 0.914 67 L HN 0.269 nan 8.230 nan 0.000 0.441 68 S N 0.000 115.699 115.700 -0.002 0.000 2.498 68 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 68 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 68 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517