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 1fxk_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVQHQLAQFQ QLQQQAQAIS VQKQTVEXQI NETQKALEEL SRAADDAEVY DATA SEQUENCE KSSGNILIRV AKDELTEELQ EKLETLQLRE KTIERQEERV XKKLQEXQVN DATA SEQUENCE IQEAXKGAG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.553 175.510 0.071 0.000 1.280 6 N CA 0.000 53.078 53.050 0.046 0.000 0.885 6 N CB 0.000 38.518 38.487 0.052 0.000 1.341 7 V N 2.365 122.308 119.914 0.048 0.000 3.174 7 V HA 0.001 4.121 4.120 0.000 0.000 0.254 7 V C 2.114 178.232 176.094 0.040 0.000 1.120 7 V CA 1.083 63.404 62.300 0.035 0.000 1.114 7 V CB 0.073 31.902 31.823 0.009 0.000 0.756 7 V HN 0.696 nan 8.190 nan 0.000 0.467 8 Q N -0.221 119.612 119.800 0.056 0.000 2.378 8 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 8 Q C 2.090 178.145 176.000 0.092 0.000 0.954 8 Q CA 1.069 56.905 55.803 0.056 0.000 0.901 8 Q CB -0.006 28.762 28.738 0.049 0.000 0.981 8 Q HN 0.824 nan 8.270 nan 0.000 0.483 9 H N -0.341 118.739 119.070 0.017 0.000 2.512 9 H HA 0.063 4.619 4.556 0.000 0.000 0.279 9 H C 1.424 176.773 175.328 0.035 0.000 0.999 9 H CA 1.351 57.413 56.048 0.023 0.000 1.283 9 H CB 0.444 30.216 29.762 0.017 0.000 1.421 9 H HN 0.270 nan 8.280 nan 0.000 0.554 10 Q N -0.634 119.169 119.800 0.004 0.000 2.269 10 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 10 Q C 1.898 177.905 176.000 0.011 0.000 0.946 10 Q CA 0.696 56.484 55.803 -0.024 0.000 0.877 10 Q CB 0.217 28.968 28.738 0.021 0.000 0.963 10 Q HN 0.358 nan 8.270 nan 0.000 0.472 11 L N 0.947 122.177 121.223 0.012 0.000 2.056 11 L HA -0.034 4.306 4.340 0.000 0.000 0.207 11 L C 2.180 179.109 176.870 0.098 0.000 1.078 11 L CA 1.889 56.755 54.840 0.043 0.000 0.749 11 L CB -0.738 41.329 42.059 0.012 0.000 0.901 11 L HN 0.104 nan 8.230 nan 0.000 0.433 12 A N -1.036 121.798 122.820 0.023 0.000 1.877 12 A HA -0.275 4.045 4.320 0.000 0.000 0.216 12 A C 2.241 179.813 177.584 -0.021 0.000 1.186 12 A CA 1.937 53.975 52.037 0.002 0.000 0.620 12 A CB -0.689 18.294 19.000 -0.028 0.000 0.822 12 A HN 0.638 nan 8.150 nan 0.000 0.443 13 Q N -1.984 117.762 119.800 -0.089 0.000 2.124 13 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 13 Q C 1.887 177.886 176.000 -0.001 0.000 0.977 13 Q CA 1.658 57.410 55.803 -0.085 0.000 0.850 13 Q CB -0.266 28.385 28.738 -0.145 0.000 0.901 13 Q HN 0.790 nan 8.270 nan 0.000 0.429 14 F N 1.270 121.175 119.950 -0.074 0.000 2.186 14 F HA -0.176 4.351 4.527 0.000 0.000 0.299 14 F C 2.029 177.807 175.800 -0.036 0.000 1.090 14 F CA 1.344 59.317 58.000 -0.046 0.000 1.307 14 F CB 0.121 39.099 39.000 -0.036 0.000 1.019 14 F HN 0.007 nan 8.300 nan 0.000 0.489 15 Q N -0.197 119.645 119.800 0.071 0.000 2.187 15 Q HA -0.166 4.174 4.340 0.000 0.000 0.199 15 Q C 2.131 178.074 176.000 -0.096 0.000 0.957 15 Q CA 1.361 57.153 55.803 -0.018 0.000 0.857 15 Q CB -0.261 28.527 28.738 0.084 0.000 0.929 15 Q HN 0.593 nan 8.270 nan 0.000 0.453 16 Q N 0.320 120.076 119.800 -0.073 0.000 2.119 16 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 16 Q C 1.961 177.896 176.000 -0.108 0.000 0.972 16 Q CA 0.753 56.513 55.803 -0.072 0.000 0.847 16 Q CB -0.037 28.669 28.738 -0.054 0.000 0.903 16 Q HN 0.189 nan 8.270 nan 0.000 0.433 17 L N 0.871 121.999 121.223 -0.158 0.000 2.217 17 L HA -0.128 4.212 4.340 0.000 0.000 0.211 17 L C 1.933 178.665 176.870 -0.229 0.000 1.107 17 L CA 1.631 56.362 54.840 -0.182 0.000 0.783 17 L CB -0.224 41.716 42.059 -0.199 0.000 0.919 17 L HN 0.156 nan 8.230 nan 0.000 0.442 18 Q N -1.292 118.324 119.800 -0.306 0.000 2.172 18 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 18 Q C 2.094 178.007 176.000 -0.145 0.000 0.964 18 Q CA 1.433 57.073 55.803 -0.272 0.000 0.855 18 Q CB 0.003 28.562 28.738 -0.298 0.000 0.918 18 Q HN 0.642 nan 8.270 nan 0.000 0.444 19 Q N 0.238 119.970 119.800 -0.114 0.000 2.123 19 Q HA -0.189 4.151 4.340 0.000 0.000 0.199 19 Q C 2.032 177.993 176.000 -0.064 0.000 0.966 19 Q CA 1.046 56.806 55.803 -0.071 0.000 0.845 19 Q CB 0.003 28.709 28.738 -0.053 0.000 0.907 19 Q HN 0.354 nan 8.270 nan 0.000 0.439 20 Q N 0.578 120.334 119.800 -0.073 0.000 2.084 20 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 20 Q C 2.002 177.967 176.000 -0.058 0.000 0.978 20 Q CA 1.466 57.234 55.803 -0.059 0.000 0.844 20 Q CB -0.181 28.520 28.738 -0.062 0.000 0.898 20 Q HN 0.366 nan 8.270 nan 0.000 0.426 21 A N 0.435 123.209 122.820 -0.076 0.000 1.940 21 A HA -0.278 4.042 4.320 0.000 0.000 0.219 21 A C 1.984 179.538 177.584 -0.050 0.000 1.176 21 A CA 1.822 53.819 52.037 -0.067 0.000 0.631 21 A CB -0.707 18.240 19.000 -0.087 0.000 0.814 21 A HN 0.538 nan 8.150 nan 0.000 0.446 22 Q N -0.112 119.657 119.800 -0.051 0.000 2.083 22 Q HA 0.072 4.412 4.340 0.000 0.000 0.198 22 Q C 2.030 178.012 176.000 -0.030 0.000 0.969 22 Q CA 2.088 57.868 55.803 -0.037 0.000 0.838 22 Q CB -0.678 28.038 28.738 -0.037 0.000 0.900 22 Q HN 0.504 nan 8.270 nan 0.000 0.436 23 A N 0.692 123.493 122.820 -0.031 0.000 1.858 23 A HA -0.157 4.163 4.320 0.000 0.000 0.216 23 A C 2.191 179.761 177.584 -0.022 0.000 1.190 23 A CA 1.695 53.717 52.037 -0.024 0.000 0.617 23 A CB -0.962 18.023 19.000 -0.025 0.000 0.827 23 A HN 0.482 nan 8.150 nan 0.000 0.443 24 I N -0.197 120.358 120.570 -0.025 0.000 2.315 24 I HA -0.258 3.912 4.170 0.000 0.000 0.251 24 I C 2.793 178.899 176.117 -0.019 0.000 1.125 24 I CA 1.567 62.854 61.300 -0.022 0.000 1.392 24 I CB -0.261 37.724 38.000 -0.025 0.000 1.065 24 I HN 0.446 nan 8.210 nan 0.000 0.424 25 S N 0.372 116.060 115.700 -0.021 0.000 2.382 25 S HA -0.114 4.356 4.470 0.000 0.000 0.228 25 S C 2.034 176.625 174.600 -0.014 0.000 1.027 25 S CA 1.249 59.438 58.200 -0.017 0.000 0.991 25 S CB -0.150 63.039 63.200 -0.019 0.000 0.823 25 S HN 0.253 nan 8.310 nan 0.000 0.469 26 V N 1.714 121.619 119.914 -0.014 0.000 2.379 26 V HA -0.132 3.988 4.120 0.000 0.000 0.245 26 V C 2.618 178.706 176.094 -0.010 0.000 1.044 26 V CA 1.848 64.141 62.300 -0.011 0.000 1.036 26 V CB -0.816 31.001 31.823 -0.012 0.000 0.664 26 V HN 0.539 nan 8.190 nan 0.000 0.453 27 Q N 0.040 119.833 119.800 -0.011 0.000 2.135 27 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 27 Q C 2.349 178.344 176.000 -0.008 0.000 0.981 27 Q CA 1.841 57.638 55.803 -0.009 0.000 0.856 27 Q CB -0.268 28.464 28.738 -0.010 0.000 0.902 27 Q HN 0.579 nan 8.270 nan 0.000 0.425 28 K N 1.037 121.431 120.400 -0.009 0.000 2.057 28 K HA -0.237 4.083 4.320 0.000 0.000 0.207 28 K C 2.139 178.735 176.600 -0.006 0.000 1.049 28 K CA 1.443 57.725 56.287 -0.008 0.000 0.931 28 K CB 0.001 32.495 32.500 -0.009 0.000 0.714 28 K HN 0.151 nan 8.250 nan 0.000 0.440 29 Q N -0.204 119.592 119.800 -0.007 0.000 2.124 29 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 29 Q C 1.592 177.589 176.000 -0.005 0.000 0.977 29 Q CA 1.917 57.717 55.803 -0.005 0.000 0.850 29 Q CB 0.082 28.817 28.738 -0.006 0.000 0.901 29 Q HN 0.319 nan 8.270 nan 0.000 0.429 30 T N -0.048 114.503 114.554 -0.005 0.000 2.737 30 T HA -0.101 4.249 4.350 0.000 0.000 0.265 30 T C 1.822 176.520 174.700 -0.003 0.000 1.038 30 T CA 1.347 63.444 62.100 -0.004 0.000 1.144 30 T CB -0.199 68.666 68.868 -0.004 0.000 0.866 30 T HN 0.099 nan 8.240 nan 0.000 0.434 31 V N 1.153 121.065 119.914 -0.004 0.000 2.407 31 V HA -0.093 4.027 4.120 0.000 0.000 0.248 31 V C 1.475 177.567 176.094 -0.003 0.000 1.055 31 V CA 1.302 63.600 62.300 -0.003 0.000 1.049 31 V CB -0.505 31.316 31.823 -0.004 0.000 0.662 31 V HN 0.530 nan 8.190 nan 0.000 0.455 35 I N 1.518 122.088 120.570 -0.000 0.000 2.233 35 I HA -0.207 3.963 4.170 0.000 0.000 0.243 35 I C 1.633 177.750 176.117 0.001 0.000 1.093 35 I CA 1.562 62.862 61.300 0.000 0.000 1.380 35 I CB -0.217 37.782 38.000 -0.001 0.000 1.067 35 I HN 0.284 nan 8.210 nan 0.000 0.413 36 N N 0.411 119.111 118.700 0.000 0.000 2.104 36 N HA -0.271 4.469 4.740 0.000 0.000 0.190 36 N C 1.825 177.336 175.510 0.002 0.000 1.024 36 N CA 1.317 54.368 53.050 0.001 0.000 0.853 36 N CB -0.088 38.399 38.487 0.000 0.000 1.008 36 N HN 0.370 nan 8.380 nan 0.000 0.424 37 E N 0.375 120.576 120.200 0.002 0.000 2.072 37 E HA -0.139 4.211 4.350 0.000 0.000 0.191 37 E C 1.434 178.037 176.600 0.004 0.000 0.985 37 E CA 1.300 57.702 56.400 0.003 0.000 0.801 37 E CB 0.132 29.834 29.700 0.003 0.000 0.750 37 E HN 0.232 nan 8.360 nan 0.000 0.452 38 T N 0.730 115.286 114.554 0.003 0.000 2.777 38 T HA -0.152 4.198 4.350 0.000 0.000 0.266 38 T C 1.800 176.502 174.700 0.003 0.000 1.040 38 T CA 1.404 63.506 62.100 0.004 0.000 1.141 38 T CB -0.190 68.680 68.868 0.002 0.000 0.868 38 T HN 0.267 nan 8.240 nan 0.000 0.444 39 Q N 0.673 120.475 119.800 0.003 0.000 2.084 39 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 39 Q C 2.383 178.385 176.000 0.003 0.000 0.978 39 Q CA 1.289 57.094 55.803 0.002 0.000 0.844 39 Q CB -0.159 28.580 28.738 0.002 0.000 0.898 39 Q HN 0.428 nan 8.270 nan 0.000 0.426 40 K N 0.453 120.856 120.400 0.004 0.000 2.057 40 K HA -0.155 4.165 4.320 0.000 0.000 0.207 40 K C 2.038 178.642 176.600 0.006 0.000 1.049 40 K CA 1.197 57.486 56.287 0.004 0.000 0.931 40 K CB -0.140 32.363 32.500 0.004 0.000 0.714 40 K HN 0.181 nan 8.250 nan 0.000 0.440 41 A N 1.022 123.847 122.820 0.007 0.000 1.898 41 A HA -0.107 4.213 4.320 0.000 0.000 0.216 41 A C 2.087 179.676 177.584 0.008 0.000 1.181 41 A CA 1.200 53.243 52.037 0.009 0.000 0.620 41 A CB -0.559 18.447 19.000 0.011 0.000 0.819 41 A HN 0.318 nan 8.150 nan 0.000 0.442 42 L N -0.709 120.518 121.223 0.006 0.000 2.131 42 L HA -0.165 4.176 4.340 0.000 0.000 0.210 42 L C 2.719 179.591 176.870 0.004 0.000 1.092 42 L CA 1.437 56.280 54.840 0.004 0.000 0.759 42 L CB -0.345 41.716 42.059 0.002 0.000 0.903 42 L HN 0.478 nan 8.230 nan 0.000 0.435 43 E N 0.209 120.412 120.200 0.004 0.000 2.051 43 E HA -0.222 4.128 4.350 0.000 0.000 0.192 43 E C 1.976 178.579 176.600 0.005 0.000 0.991 43 E CA 1.147 57.550 56.400 0.004 0.000 0.799 43 E CB 0.143 29.845 29.700 0.004 0.000 0.748 43 E HN 0.432 nan 8.360 nan 0.000 0.449 44 E N 0.639 120.843 120.200 0.007 0.000 2.051 44 E HA -0.165 4.185 4.350 0.000 0.000 0.192 44 E C 2.437 179.043 176.600 0.010 0.000 0.991 44 E CA 0.656 57.062 56.400 0.010 0.000 0.799 44 E CB -0.332 29.376 29.700 0.013 0.000 0.748 44 E HN 0.334 nan 8.360 nan 0.000 0.449 45 L N 1.296 122.524 121.223 0.009 0.000 2.079 45 L HA -0.190 4.151 4.340 0.000 0.000 0.210 45 L C 2.660 179.532 176.870 0.003 0.000 1.081 45 L CA 1.523 56.367 54.840 0.007 0.000 0.752 45 L CB -0.483 41.578 42.059 0.004 0.000 0.896 45 L HN 0.149 nan 8.230 nan 0.000 0.433 46 S N -0.702 114.999 115.700 0.003 0.000 2.453 46 S HA -0.114 4.356 4.470 0.000 0.000 0.231 46 S C 1.988 176.590 174.600 0.002 0.000 1.005 46 S CA 0.371 58.572 58.200 0.001 0.000 0.949 46 S CB -0.205 62.996 63.200 0.001 0.000 0.774 46 S HN 0.375 nan 8.310 nan 0.000 0.510 47 R N 1.136 121.638 120.500 0.004 0.000 2.240 47 R HA 0.379 4.719 4.340 0.000 0.000 0.203 47 R C 0.975 177.278 176.300 0.005 0.000 1.011 47 R CA 0.516 56.619 56.100 0.004 0.000 1.007 47 R CB -0.165 30.138 30.300 0.005 0.000 0.911 47 R HN 0.511 nan 8.270 nan 0.000 0.468 48 A N 1.071 123.894 122.820 0.006 0.000 2.332 48 A HA 0.592 4.912 4.320 0.000 0.000 0.258 48 A C 0.112 177.699 177.584 0.003 0.000 1.087 48 A CA -0.374 51.667 52.037 0.007 0.000 0.802 48 A CB 0.443 19.449 19.000 0.010 0.000 1.042 48 A HN 0.303 nan 8.150 nan 0.000 0.489 49 A N 0.383 123.205 122.820 0.003 0.000 2.386 49 A HA 0.359 4.679 4.320 0.000 0.000 0.246 49 A C 0.675 178.256 177.584 -0.004 0.000 1.089 49 A CA 0.041 52.078 52.037 0.000 0.000 0.790 49 A CB -0.015 18.986 19.000 0.001 0.000 1.042 49 A HN 0.798 nan 8.150 nan 0.000 0.497 50 D N 0.211 120.608 120.400 -0.005 0.000 2.265 50 D HA -0.122 4.518 4.640 0.000 0.000 0.208 50 D C 0.580 176.872 176.300 -0.013 0.000 0.977 50 D CA 1.738 55.732 54.000 -0.009 0.000 0.871 50 D CB 0.022 40.817 40.800 -0.008 0.000 0.925 50 D HN 0.722 nan 8.370 nan 0.000 0.485 51 D N -0.434 119.959 120.400 -0.011 0.000 2.424 51 D HA 0.190 4.830 4.640 0.000 0.000 0.220 51 D C 0.314 176.604 176.300 -0.016 0.000 1.150 51 D CA -0.403 53.588 54.000 -0.016 0.000 0.831 51 D CB -0.415 40.378 40.800 -0.011 0.000 0.981 51 D HN -0.055 nan 8.370 nan 0.000 0.500 52 A N 0.560 123.372 122.820 -0.013 0.000 2.483 52 A HA 0.152 4.472 4.320 0.000 0.000 0.238 52 A C 0.307 177.875 177.584 -0.027 0.000 1.070 52 A CA -0.078 51.956 52.037 -0.005 0.000 0.770 52 A CB 0.177 19.179 19.000 0.004 0.000 1.008 52 A HN 0.236 nan 8.150 nan 0.000 0.497 53 E N 0.452 120.643 120.200 -0.014 0.000 2.167 53 E HA 0.406 4.756 4.350 0.000 0.000 0.284 53 E C -0.338 176.197 176.600 -0.109 0.000 1.016 53 E CA -0.411 55.935 56.400 -0.090 0.000 0.817 53 E CB 1.219 30.907 29.700 -0.019 0.000 1.080 53 E HN 0.574 nan 8.360 nan 0.000 0.397 54 V N 1.041 120.789 119.914 -0.277 0.000 2.864 54 V HA 0.630 4.750 4.120 0.000 0.000 0.314 54 V C -1.129 174.701 176.094 -0.440 0.000 1.073 54 V CA -0.768 61.431 62.300 -0.169 0.000 0.956 54 V CB 0.966 32.750 31.823 -0.064 0.000 1.023 54 V HN 0.495 nan 8.190 nan 0.000 0.435 55 Y N 0.842 121.141 120.300 -0.001 0.000 2.576 55 Y HA 0.741 5.291 4.550 0.000 0.000 0.346 55 Y C -0.054 175.846 175.900 -0.001 0.000 1.018 55 Y CA -0.913 57.186 58.100 -0.001 0.000 1.050 55 Y CB 2.287 40.747 38.460 -0.001 0.000 1.280 55 Y HN 0.774 nan 8.280 nan 0.000 0.474 56 K N 1.329 121.819 120.400 0.151 0.000 2.345 56 K HA 0.618 4.938 4.320 0.000 0.000 0.255 56 K C -1.064 175.585 176.600 0.081 0.000 0.934 56 K CA -0.616 55.722 56.287 0.085 0.000 0.801 56 K CB 1.273 33.799 32.500 0.043 0.000 1.137 56 K HN 0.764 nan 8.250 nan 0.000 0.424 57 S N 1.676 117.410 115.700 0.057 0.000 2.480 57 S HA 0.349 4.820 4.470 0.000 0.000 0.286 57 S C -0.491 174.126 174.600 0.028 0.000 1.180 57 S CA -0.643 57.581 58.200 0.040 0.000 1.075 57 S CB 1.563 64.779 63.200 0.026 0.000 0.996 57 S HN 0.420 nan 8.310 nan 0.000 0.487 58 S N 2.869 118.583 115.700 0.024 0.000 2.652 58 S HA 0.626 5.096 4.470 0.000 0.000 0.252 58 S C 0.706 175.314 174.600 0.013 0.000 1.219 58 S CA 0.295 58.505 58.200 0.017 0.000 1.151 58 S CB -0.462 62.748 63.200 0.017 0.000 1.080 58 S HN 2.112 nan 8.310 nan 0.000 0.481 59 G N 4.942 113.748 108.800 0.010 0.000 2.536 59 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 59 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 59 G C 0.483 175.386 174.900 0.006 0.000 1.152 59 G CA 0.279 45.383 45.100 0.007 0.000 0.970 59 G HN 0.624 nan 8.290 nan 0.000 0.549 60 N N 1.564 120.267 118.700 0.005 0.000 2.336 60 N HA 0.172 4.912 4.740 0.000 0.000 0.189 60 N C 0.966 176.479 175.510 0.005 0.000 1.113 60 N CA 1.095 54.147 53.050 0.003 0.000 0.858 60 N CB 0.308 38.796 38.487 0.002 0.000 0.970 60 N HN 0.783 nan 8.380 nan 0.000 0.471 61 I N -2.152 118.424 120.570 0.010 0.000 2.797 61 I HA 0.570 4.740 4.170 0.000 0.000 0.307 61 I C -1.019 175.113 176.117 0.024 0.000 1.033 61 I CA -1.147 60.163 61.300 0.015 0.000 1.071 61 I CB 1.905 39.917 38.000 0.019 0.000 1.255 61 I HN -0.322 nan 8.210 nan 0.000 0.445 62 L N 5.629 126.872 121.223 0.033 0.000 2.381 62 L HA 0.686 5.026 4.340 0.000 0.000 0.274 62 L C -1.297 175.640 176.870 0.112 0.000 0.988 62 L CA -0.399 54.477 54.840 0.060 0.000 0.824 62 L CB 1.617 43.684 42.059 0.014 0.000 1.263 62 L HN 0.773 nan 8.230 nan 0.000 0.410 63 I N 3.936 124.595 120.570 0.149 0.000 2.582 63 I HA 0.519 4.689 4.170 0.000 0.000 0.292 63 I C -0.691 175.514 176.117 0.146 0.000 1.066 63 I CA -0.766 60.620 61.300 0.144 0.000 1.053 63 I CB 1.515 39.554 38.000 0.065 0.000 1.241 63 I HN 0.751 nan 8.210 nan 0.000 0.421 64 R N 6.562 127.105 120.500 0.072 0.000 2.389 64 R HA 0.547 4.887 4.340 0.000 0.000 0.295 64 R C -1.238 174.955 176.300 -0.178 0.000 1.075 64 R CA -0.255 55.681 56.100 -0.274 0.000 1.005 64 R CB 0.910 31.015 30.300 -0.324 0.000 0.987 64 R HN 0.551 nan 8.270 nan 0.000 0.452 65 V N 0.990 120.775 119.914 -0.215 0.000 2.876 65 V HA 0.721 4.841 4.120 0.000 0.000 0.312 65 V C -0.210 175.809 176.094 -0.125 0.000 1.085 65 V CA -1.155 61.074 62.300 -0.120 0.000 0.945 65 V CB 1.650 33.432 31.823 -0.067 0.000 1.017 65 V HN 0.939 nan 8.190 nan 0.000 0.428 66 A N 2.244 125.014 122.820 -0.084 0.000 2.540 66 A HA 0.247 4.567 4.320 0.000 0.000 0.239 66 A C 1.231 178.777 177.584 -0.063 0.000 1.061 66 A CA 0.650 52.644 52.037 -0.071 0.000 0.758 66 A CB 0.010 18.981 19.000 -0.047 0.000 0.991 66 A HN 1.151 nan 8.150 nan 0.000 0.502 67 K N 1.202 121.565 120.400 -0.061 0.000 2.147 67 K HA -0.197 4.123 4.320 0.000 0.000 0.205 67 K C 1.289 177.871 176.600 -0.030 0.000 1.049 67 K CA 1.916 58.176 56.287 -0.046 0.000 0.936 67 K CB -0.042 32.434 32.500 -0.040 0.000 0.722 67 K HN 0.918 nan 8.250 nan 0.000 0.446 68 D N 0.187 120.570 120.400 -0.027 0.000 2.149 68 D HA -0.187 4.453 4.640 0.000 0.000 0.201 68 D C 1.304 177.593 176.300 -0.018 0.000 0.972 68 D CA 1.188 55.176 54.000 -0.020 0.000 0.835 68 D CB -0.260 40.529 40.800 -0.017 0.000 0.966 68 D HN 0.375 nan 8.370 nan 0.000 0.476 69 E N -0.298 119.889 120.200 -0.022 0.000 2.106 69 E HA -0.074 4.276 4.350 0.000 0.000 0.192 69 E C 2.087 178.678 176.600 -0.016 0.000 0.984 69 E CA 0.295 56.684 56.400 -0.018 0.000 0.806 69 E CB -0.071 29.617 29.700 -0.021 0.000 0.750 69 E HN 0.133 nan 8.360 nan 0.000 0.458 70 L N 0.843 122.054 121.223 -0.021 0.000 2.046 70 L HA -0.151 4.189 4.340 0.000 0.000 0.208 70 L C 2.132 178.997 176.870 -0.010 0.000 1.077 70 L CA 1.880 56.711 54.840 -0.016 0.000 0.747 70 L CB -0.707 41.339 42.059 -0.021 0.000 0.896 70 L HN 0.039 nan 8.230 nan 0.000 0.432 71 T N -0.715 113.833 114.554 -0.011 0.000 2.708 71 T HA -0.214 4.136 4.350 0.000 0.000 0.266 71 T C 1.710 176.407 174.700 -0.006 0.000 1.037 71 T CA 1.565 63.661 62.100 -0.007 0.000 1.146 71 T CB -0.222 68.641 68.868 -0.008 0.000 0.865 71 T HN 0.412 nan 8.240 nan 0.000 0.435 72 E N 1.450 121.646 120.200 -0.007 0.000 2.118 72 E HA -0.175 4.175 4.350 0.000 0.000 0.195 72 E C 2.075 178.672 176.600 -0.004 0.000 0.992 72 E CA 1.666 58.062 56.400 -0.006 0.000 0.804 72 E CB -0.263 29.433 29.700 -0.007 0.000 0.741 72 E HN 0.644 nan 8.360 nan 0.000 0.458 73 E N -0.254 119.943 120.200 -0.005 0.000 2.051 73 E HA -0.173 4.177 4.350 0.000 0.000 0.192 73 E C 2.134 178.733 176.600 -0.001 0.000 0.991 73 E CA 1.306 57.705 56.400 -0.003 0.000 0.799 73 E CB -0.175 29.523 29.700 -0.003 0.000 0.748 73 E HN 0.376 nan 8.360 nan 0.000 0.449 74 L N 0.493 121.715 121.223 -0.001 0.000 2.093 74 L HA -0.174 4.166 4.340 0.000 0.000 0.208 74 L C 2.782 179.652 176.870 -0.000 0.000 1.085 74 L CA 0.944 55.784 54.840 0.001 0.000 0.755 74 L CB -0.343 41.718 42.059 0.002 0.000 0.904 74 L HN 0.214 nan 8.230 nan 0.000 0.435 75 Q N 0.710 120.509 119.800 -0.001 0.000 2.096 75 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 75 Q C 1.977 177.976 176.000 -0.001 0.000 0.982 75 Q CA 1.830 57.632 55.803 -0.001 0.000 0.850 75 Q CB -0.045 28.692 28.738 -0.002 0.000 0.901 75 Q HN 0.460 nan 8.270 nan 0.000 0.422 76 E N -0.179 120.020 120.200 -0.001 0.000 2.077 76 E HA -0.217 4.133 4.350 0.000 0.000 0.193 76 E C 1.904 178.504 176.600 -0.001 0.000 0.989 76 E CA 1.283 57.682 56.400 -0.001 0.000 0.800 76 E CB -0.175 29.524 29.700 -0.002 0.000 0.746 76 E HN 0.327 nan 8.360 nan 0.000 0.452 77 K N 1.091 121.491 120.400 -0.000 0.000 2.057 77 K HA -0.189 4.131 4.320 0.000 0.000 0.207 77 K C 2.263 178.862 176.600 -0.000 0.000 1.049 77 K CA 0.911 57.198 56.287 0.000 0.000 0.931 77 K CB -0.131 32.369 32.500 0.001 0.000 0.714 77 K HN 0.030 nan 8.250 nan 0.000 0.440 78 L N 1.913 123.136 121.223 -0.000 0.000 1.989 78 L HA -0.177 4.163 4.340 0.000 0.000 0.211 78 L C 1.817 178.686 176.870 -0.001 0.000 1.071 78 L CA 1.956 56.796 54.840 -0.000 0.000 0.749 78 L CB -0.556 41.503 42.059 0.000 0.000 0.890 78 L HN 0.275 nan 8.230 nan 0.000 0.431 79 E N -1.202 118.997 120.200 -0.001 0.000 2.110 79 E HA -0.195 4.155 4.350 0.000 0.000 0.193 79 E C 1.955 178.554 176.600 -0.001 0.000 0.988 79 E CA 1.647 58.046 56.400 -0.001 0.000 0.804 79 E CB -0.181 29.518 29.700 -0.001 0.000 0.745 79 E HN 0.561 nan 8.360 nan 0.000 0.458 80 T N 1.095 115.648 114.554 -0.001 0.000 2.821 80 T HA -0.059 4.291 4.350 0.000 0.000 0.267 80 T C 1.866 176.565 174.700 -0.002 0.000 1.046 80 T CA 0.633 62.733 62.100 -0.001 0.000 1.139 80 T CB -0.048 68.820 68.868 -0.001 0.000 0.871 80 T HN 0.077 nan 8.240 nan 0.000 0.454 81 L N 0.619 121.842 121.223 -0.001 0.000 2.093 81 L HA -0.093 4.247 4.340 0.000 0.000 0.208 81 L C 2.838 179.707 176.870 -0.002 0.000 1.085 81 L CA 1.268 56.107 54.840 -0.002 0.000 0.755 81 L CB -0.469 41.589 42.059 -0.001 0.000 0.904 81 L HN 0.289 nan 8.230 nan 0.000 0.435 82 Q N -0.489 119.310 119.800 -0.002 0.000 2.079 82 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 82 Q C 2.224 178.223 176.000 -0.002 0.000 0.974 82 Q CA 1.287 57.089 55.803 -0.002 0.000 0.840 82 Q CB -0.206 28.531 28.738 -0.002 0.000 0.898 82 Q HN 0.321 nan 8.270 nan 0.000 0.430 83 L N 0.950 122.172 121.223 -0.002 0.000 2.046 83 L HA -0.184 4.156 4.340 0.000 0.000 0.208 83 L C 2.323 179.192 176.870 -0.003 0.000 1.077 83 L CA 1.747 56.586 54.840 -0.002 0.000 0.747 83 L CB -0.360 41.698 42.059 -0.002 0.000 0.896 83 L HN 0.010 nan 8.230 nan 0.000 0.432 84 R N 0.326 120.825 120.500 -0.003 0.000 2.081 84 R HA -0.217 4.123 4.340 0.000 0.000 0.235 84 R C 2.283 178.581 176.300 -0.004 0.000 1.131 84 R CA 2.078 58.176 56.100 -0.003 0.000 0.960 84 R CB -0.746 29.552 30.300 -0.003 0.000 0.856 84 R HN 0.658 nan 8.270 nan 0.000 0.436 85 E N 0.340 120.538 120.200 -0.004 0.000 2.085 85 E HA -0.237 4.113 4.350 0.000 0.000 0.194 85 E C 1.537 178.135 176.600 -0.004 0.000 0.994 85 E CA 1.505 57.903 56.400 -0.004 0.000 0.801 85 E CB 0.008 29.706 29.700 -0.003 0.000 0.743 85 E HN 0.377 nan 8.360 nan 0.000 0.453 86 K N -0.391 120.007 120.400 -0.004 0.000 2.097 86 K HA -0.067 4.253 4.320 0.000 0.000 0.205 86 K C 2.206 178.803 176.600 -0.004 0.000 1.050 86 K CA 1.628 57.913 56.287 -0.004 0.000 0.938 86 K CB -0.039 32.459 32.500 -0.003 0.000 0.718 86 K HN 0.110 nan 8.250 nan 0.000 0.442 87 T N 1.631 116.183 114.554 -0.004 0.000 2.821 87 T HA -0.057 4.293 4.350 0.000 0.000 0.267 87 T C 1.850 176.546 174.700 -0.006 0.000 1.046 87 T CA 0.897 62.994 62.100 -0.005 0.000 1.139 87 T CB -0.091 68.775 68.868 -0.005 0.000 0.871 87 T HN 0.131 nan 8.240 nan 0.000 0.454 88 I N 0.898 121.464 120.570 -0.007 0.000 2.179 88 I HA -0.153 4.017 4.170 0.000 0.000 0.242 88 I C 2.598 178.710 176.117 -0.009 0.000 1.088 88 I CA 1.410 62.705 61.300 -0.008 0.000 1.357 88 I CB -0.300 37.695 38.000 -0.008 0.000 1.051 88 I HN 0.324 nan 8.210 nan 0.000 0.409 89 E N 0.262 120.458 120.200 -0.008 0.000 2.110 89 E HA -0.260 4.090 4.350 0.000 0.000 0.193 89 E C 2.243 178.838 176.600 -0.008 0.000 0.988 89 E CA 0.878 57.273 56.400 -0.008 0.000 0.804 89 E CB -0.105 29.591 29.700 -0.006 0.000 0.745 89 E HN 0.334 nan 8.360 nan 0.000 0.458 90 R N 1.042 121.538 120.500 -0.007 0.000 2.092 90 R HA -0.161 4.179 4.340 0.000 0.000 0.231 90 R C 2.367 178.663 176.300 -0.008 0.000 1.119 90 R CA 1.457 57.553 56.100 -0.006 0.000 0.970 90 R CB -0.000 30.297 30.300 -0.005 0.000 0.864 90 R HN 0.135 nan 8.270 nan 0.000 0.440 91 Q N 0.250 120.044 119.800 -0.009 0.000 2.167 91 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 91 Q C 1.727 177.718 176.000 -0.015 0.000 0.970 91 Q CA 1.585 57.381 55.803 -0.012 0.000 0.855 91 Q CB 0.094 28.824 28.738 -0.013 0.000 0.911 91 Q HN 0.440 nan 8.270 nan 0.000 0.438 92 E N 0.318 120.509 120.200 -0.015 0.000 2.051 92 E HA -0.222 4.128 4.350 0.000 0.000 0.192 92 E C 1.706 178.296 176.600 -0.017 0.000 0.991 92 E CA 1.507 57.896 56.400 -0.018 0.000 0.799 92 E CB 0.118 29.809 29.700 -0.015 0.000 0.748 92 E HN 0.438 nan 8.360 nan 0.000 0.449 93 E N 0.069 120.262 120.200 -0.012 0.000 2.077 93 E HA -0.188 4.162 4.350 0.000 0.000 0.193 93 E C 2.287 178.882 176.600 -0.008 0.000 0.989 93 E CA 0.778 57.173 56.400 -0.008 0.000 0.800 93 E CB -0.081 29.616 29.700 -0.005 0.000 0.746 93 E HN 0.186 nan 8.360 nan 0.000 0.452 94 R N 0.917 121.411 120.500 -0.009 0.000 2.083 94 R HA -0.064 4.276 4.340 0.000 0.000 0.237 94 R C 1.401 177.694 176.300 -0.013 0.000 1.137 94 R CA 0.630 56.725 56.100 -0.008 0.000 0.951 94 R CB -0.529 29.766 30.300 -0.008 0.000 0.851 94 R HN 0.028 nan 8.270 nan 0.000 0.434 98 K N 1.391 121.796 120.400 0.008 0.000 2.209 98 K HA -0.060 4.260 4.320 0.000 0.000 0.204 98 K C 1.795 178.415 176.600 0.032 0.000 1.048 98 K CA 1.007 57.303 56.287 0.015 0.000 0.940 98 K CB 0.139 32.638 32.500 -0.001 0.000 0.729 98 K HN -0.030 nan 8.250 nan 0.000 0.451 99 L N 1.493 122.726 121.223 0.016 0.000 1.993 99 L HA -0.114 4.226 4.340 0.000 0.000 0.206 99 L C 2.165 179.132 176.870 0.161 0.000 1.074 99 L CA 1.667 56.529 54.840 0.037 0.000 0.746 99 L CB -0.639 41.381 42.059 -0.066 0.000 0.896 99 L HN 0.193 nan 8.230 nan 0.000 0.435 100 Q N -0.509 119.355 119.800 0.106 0.000 2.248 100 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 100 Q C 0.843 176.897 176.000 0.090 0.000 0.984 100 Q CA 0.952 56.818 55.803 0.105 0.000 0.875 100 Q CB -0.130 28.643 28.738 0.059 0.000 0.910 100 Q HN 0.534 nan 8.270 nan 0.000 0.433 104 V N 2.298 122.203 119.914 -0.015 0.000 2.295 104 V HA -0.227 3.893 4.120 0.000 0.000 0.246 104 V C 1.414 177.496 176.094 -0.021 0.000 1.049 104 V CA 2.413 64.703 62.300 -0.017 0.000 1.024 104 V CB -0.676 31.149 31.823 0.003 0.000 0.648 104 V HN 0.353 nan 8.190 nan 0.000 0.447 105 N N -0.272 118.423 118.700 -0.009 0.000 2.443 105 N HA -0.059 4.681 4.740 0.000 0.000 0.184 105 N C 1.468 176.965 175.510 -0.023 0.000 1.037 105 N CA 1.170 54.216 53.050 -0.006 0.000 0.896 105 N CB -0.155 38.339 38.487 0.012 0.000 0.959 105 N HN 0.505 nan 8.380 nan 0.000 0.442 106 I N -0.328 120.209 120.570 -0.055 0.000 2.810 106 I HA -0.048 4.122 4.170 0.000 0.000 0.262 106 I C 1.422 177.493 176.117 -0.076 0.000 1.131 106 I CA 0.270 61.523 61.300 -0.078 0.000 1.453 106 I CB -0.079 37.833 38.000 -0.148 0.000 1.161 106 I HN 0.024 nan 8.210 nan 0.000 0.444 107 Q N 1.077 120.828 119.800 -0.083 0.000 2.576 107 Q HA -0.165 4.175 4.340 0.000 0.000 0.218 107 Q C 0.852 176.827 176.000 -0.041 0.000 0.983 107 Q CA 1.002 56.765 55.803 -0.066 0.000 0.920 107 Q CB 0.112 28.814 28.738 -0.059 0.000 0.973 107 Q HN 0.604 nan 8.270 nan 0.000 0.528 108 E N -1.576 118.604 120.200 -0.034 0.000 2.614 108 E HA 0.165 4.515 4.350 0.000 0.000 0.201 108 E C 0.090 176.679 176.600 -0.017 0.000 0.889 108 E CA 0.136 56.523 56.400 -0.022 0.000 1.564 108 E CB 0.337 30.028 29.700 -0.015 0.000 1.623 108 E HN 0.152 nan 8.360 nan 0.000 0.898 112 G N 1.920 110.715 108.800 -0.008 0.000 2.215 112 G HA2 0.197 4.157 3.960 0.000 0.000 0.266 112 G HA3 0.197 4.157 3.960 0.000 0.000 0.266 112 G C 0.501 175.399 174.900 -0.004 0.000 0.831 112 G CA 0.810 45.907 45.100 -0.005 0.000 1.010 112 G HN 0.724 nan 8.290 nan 0.000 0.346 113 A N 1.571 124.389 122.820 -0.003 0.000 2.428 113 A HA 0.491 4.811 4.320 0.000 0.000 0.683 113 A C 1.494 179.076 177.584 -0.003 0.000 0.144 113 A CA 1.238 53.274 52.037 -0.002 0.000 0.064 113 A CB -1.161 17.838 19.000 -0.002 0.000 3.958 113 A HN 3.363 nan 8.150 nan 0.000 0.546 114 G N 0.000 108.799 108.800 -0.002 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 114 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925