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 2jb0_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKNSISDYTE AEFVQLLKEI EKENVAATDD VLDVLLEHFV KITEHPDGTD DATA SEQUENCE LIYYPSDNRD DSPEGIVKEI KEWRAANGKP GFKQG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.896 176.870 0.043 0.000 1.165 3 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 3 L CB 0.000 41.805 42.059 -0.423 0.000 0.961 4 K N 1.647 122.149 120.400 0.170 0.000 2.219 4 K HA 0.208 4.527 4.320 -0.002 0.000 0.258 4 K C 0.488 177.324 176.600 0.395 0.000 1.008 4 K CA -0.269 56.087 56.287 0.116 0.000 0.928 4 K CB 0.915 33.279 32.500 -0.226 0.000 0.983 4 K HN 0.636 nan 8.250 nan 0.000 0.484 5 N N -0.255 118.585 118.700 0.234 0.000 2.558 5 N HA 0.040 4.779 4.740 -0.002 0.000 0.281 5 N C -0.795 174.807 175.510 0.153 0.000 1.219 5 N CA -0.337 52.848 53.050 0.225 0.000 0.942 5 N CB 0.576 39.152 38.487 0.148 0.000 1.241 5 N HN 0.314 nan 8.380 nan 0.000 0.511 6 S N 0.240 116.061 115.700 0.202 0.000 2.604 6 S HA 0.133 4.602 4.470 -0.002 0.000 0.296 6 S C 0.226 174.971 174.600 0.241 0.000 1.097 6 S CA -0.680 57.606 58.200 0.143 0.000 0.883 6 S CB 0.989 64.237 63.200 0.081 0.000 1.081 6 S HN 0.173 nan 8.310 nan 0.000 0.448 7 I N 4.215 124.863 120.570 0.130 0.000 2.454 7 I HA -0.048 4.121 4.170 -0.002 0.000 0.254 7 I C 2.010 178.195 176.117 0.113 0.000 1.156 7 I CA 1.875 63.229 61.300 0.091 0.000 1.433 7 I CB -0.094 37.756 38.000 -0.250 0.000 1.082 7 I HN 0.690 nan 8.210 nan 0.000 0.432 8 S N 0.219 115.951 115.700 0.054 0.000 2.474 8 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 8 S C 1.366 176.027 174.600 0.101 0.000 0.997 8 S CA 1.083 59.313 58.200 0.051 0.000 0.949 8 S CB -0.385 62.825 63.200 0.016 0.000 0.766 8 S HN 0.528 nan 8.310 nan 0.000 0.517 9 D N -0.204 120.266 120.400 0.116 0.000 2.349 9 D HA 0.076 4.715 4.640 -0.002 0.000 0.215 9 D C -0.455 175.837 176.300 -0.014 0.000 1.016 9 D CA 0.416 54.422 54.000 0.010 0.000 0.870 9 D CB 0.140 40.886 40.800 -0.090 0.000 0.917 9 D HN 0.395 nan 8.370 nan 0.000 0.524 10 Y N 1.154 121.590 120.300 0.226 0.000 2.328 10 Y HA 0.187 4.736 4.550 -0.002 0.000 0.337 10 Y C 1.211 177.304 175.900 0.321 0.000 1.008 10 Y CA -0.906 57.381 58.100 0.311 0.000 1.129 10 Y CB 1.201 39.965 38.460 0.507 0.000 1.185 10 Y HN -0.256 nan 8.280 nan 0.000 0.476 11 T N -1.407 113.346 114.554 0.332 0.000 2.849 11 T HA 0.162 4.511 4.350 -0.002 0.000 0.284 11 T C 0.970 175.715 174.700 0.076 0.000 1.004 11 T CA -0.623 61.594 62.100 0.195 0.000 1.021 11 T CB 1.008 69.944 68.868 0.113 0.000 1.013 11 T HN 0.761 nan 8.240 nan 0.000 0.527 12 E N 0.661 120.790 120.200 -0.118 0.000 2.118 12 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 12 E C 2.444 178.963 176.600 -0.136 0.000 0.992 12 E CA 1.179 57.349 56.400 -0.384 0.000 0.804 12 E CB -0.408 29.101 29.700 -0.318 0.000 0.741 12 E HN 0.809 nan 8.360 nan 0.000 0.458 13 A N 1.492 124.295 122.820 -0.029 0.000 1.902 13 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 13 A C 1.902 179.526 177.584 0.067 0.000 1.181 13 A CA 1.464 53.509 52.037 0.013 0.000 0.623 13 A CB -0.383 18.629 19.000 0.020 0.000 0.818 13 A HN 0.175 nan 8.150 nan 0.000 0.443 14 E N -1.666 118.616 120.200 0.137 0.000 2.150 14 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 14 E C 1.667 178.447 176.600 0.301 0.000 0.985 14 E CA 1.004 57.543 56.400 0.233 0.000 0.814 14 E CB -0.212 29.677 29.700 0.316 0.000 0.752 14 E HN 0.688 nan 8.360 nan 0.000 0.466 15 F N 0.781 120.783 119.950 0.086 0.000 2.259 15 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 15 F C 2.039 177.811 175.800 -0.048 0.000 1.088 15 F CA 0.742 58.712 58.000 -0.050 0.000 1.358 15 F CB 0.057 38.958 39.000 -0.166 0.000 1.040 15 F HN -0.200 nan 8.300 nan 0.000 0.505 16 V N 0.142 120.093 119.914 0.062 0.000 2.407 16 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 16 V C 2.196 178.258 176.094 -0.052 0.000 1.055 16 V CA 2.111 64.405 62.300 -0.009 0.000 1.049 16 V CB -0.730 31.091 31.823 -0.003 0.000 0.662 16 V HN 0.374 nan 8.190 nan 0.000 0.455 17 Q N -0.730 119.061 119.800 -0.015 0.000 2.124 17 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 17 Q C 2.272 178.239 176.000 -0.056 0.000 0.977 17 Q CA 1.630 57.424 55.803 -0.015 0.000 0.850 17 Q CB -0.328 28.429 28.738 0.032 0.000 0.901 17 Q HN 0.536 nan 8.270 nan 0.000 0.429 18 L N 0.696 121.857 121.223 -0.103 0.000 2.046 18 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 18 L C 1.874 178.603 176.870 -0.236 0.000 1.077 18 L CA 1.648 56.381 54.840 -0.178 0.000 0.747 18 L CB -0.461 41.381 42.059 -0.363 0.000 0.896 18 L HN 0.190 nan 8.230 nan 0.000 0.432 19 L N -0.630 120.413 121.223 -0.299 0.000 2.083 19 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 19 L C 2.466 179.229 176.870 -0.179 0.000 1.083 19 L CA 0.897 55.578 54.840 -0.265 0.000 0.752 19 L CB -0.729 41.197 42.059 -0.222 0.000 0.899 19 L HN 0.204 nan 8.230 nan 0.000 0.433 20 K N -0.122 120.203 120.400 -0.125 0.000 2.217 20 K HA -0.152 4.167 4.320 -0.002 0.000 0.202 20 K C 1.923 178.476 176.600 -0.079 0.000 1.051 20 K CA 0.818 57.050 56.287 -0.091 0.000 0.952 20 K CB -0.109 32.354 32.500 -0.062 0.000 0.736 20 K HN 0.167 nan 8.250 nan 0.000 0.453 21 E N 1.375 121.527 120.200 -0.079 0.000 2.107 21 E HA -0.022 4.327 4.350 -0.002 0.000 0.191 21 E C 1.863 178.423 176.600 -0.067 0.000 0.982 21 E CA 0.816 57.181 56.400 -0.059 0.000 0.809 21 E CB -0.158 29.514 29.700 -0.046 0.000 0.756 21 E HN 0.232 nan 8.360 nan 0.000 0.459 22 I N 0.594 121.103 120.570 -0.102 0.000 2.252 22 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 22 I C 2.177 178.237 176.117 -0.094 0.000 1.102 22 I CA 1.266 62.502 61.300 -0.107 0.000 1.385 22 I CB -0.248 37.637 38.000 -0.192 0.000 1.064 22 I HN 0.197 nan 8.210 nan 0.000 0.414 23 E N 0.674 120.806 120.200 -0.112 0.000 2.110 23 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 23 E C 2.130 178.697 176.600 -0.054 0.000 0.988 23 E CA 1.069 57.414 56.400 -0.091 0.000 0.804 23 E CB -0.040 29.601 29.700 -0.099 0.000 0.745 23 E HN 0.374 nan 8.360 nan 0.000 0.458 24 K N 0.930 121.301 120.400 -0.048 0.000 2.057 24 K HA -0.169 4.149 4.320 -0.002 0.000 0.206 24 K C 1.849 178.435 176.600 -0.023 0.000 1.050 24 K CA 1.144 57.411 56.287 -0.032 0.000 0.935 24 K CB 0.192 32.674 32.500 -0.030 0.000 0.715 24 K HN -0.083 nan 8.250 nan 0.000 0.439 25 E N 0.866 121.053 120.200 -0.022 0.000 2.268 25 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 25 E C 1.674 178.274 176.600 -0.001 0.000 0.995 25 E CA 0.457 56.850 56.400 -0.010 0.000 0.836 25 E CB -0.252 29.444 29.700 -0.008 0.000 0.763 25 E HN 0.332 nan 8.360 nan 0.000 0.491 26 N N 0.666 119.368 118.700 0.003 0.000 2.149 26 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 26 N C 1.770 177.286 175.510 0.009 0.000 1.019 26 N CA 1.528 54.593 53.050 0.026 0.000 0.857 26 N CB 0.076 38.584 38.487 0.034 0.000 0.997 26 N HN 0.192 nan 8.380 nan 0.000 0.426 27 V N -2.177 117.735 119.914 -0.003 0.000 3.596 27 V HA 0.520 4.639 4.120 -0.002 0.000 0.289 27 V C 0.776 176.866 176.094 -0.008 0.000 1.336 27 V CA -0.297 61.999 62.300 -0.007 0.000 1.137 27 V CB -0.582 31.234 31.823 -0.011 0.000 0.966 27 V HN 0.125 nan 8.190 nan 0.000 0.428 28 A N 0.307 123.123 122.820 -0.007 0.000 2.313 28 A HA 0.779 5.098 4.320 -0.002 0.000 0.261 28 A C 1.833 179.413 177.584 -0.007 0.000 1.090 28 A CA 0.330 52.363 52.037 -0.007 0.000 0.807 28 A CB 0.604 19.601 19.000 -0.006 0.000 1.055 28 A HN 0.969 nan 8.150 nan 0.000 0.492 29 A N 0.383 123.199 122.820 -0.007 0.000 1.917 29 A HA 0.105 4.424 4.320 -0.002 0.000 0.219 29 A C 1.455 179.034 177.584 -0.008 0.000 1.182 29 A CA 2.473 54.506 52.037 -0.007 0.000 0.633 29 A CB -1.056 17.941 19.000 -0.006 0.000 0.819 29 A HN 1.691 nan 8.150 nan 0.000 0.448 30 T N -5.486 109.064 114.554 -0.007 0.000 2.888 30 T HA 0.566 4.915 4.350 -0.002 0.000 0.288 30 T C -0.526 174.170 174.700 -0.006 0.000 1.063 30 T CA -0.247 61.848 62.100 -0.007 0.000 1.010 30 T CB 1.563 70.428 68.868 -0.005 0.000 1.214 30 T HN -0.015 nan 8.240 nan 0.000 0.533 31 D N -0.057 120.338 120.400 -0.008 0.000 2.363 31 D HA 0.143 4.782 4.640 -0.002 0.000 0.214 31 D C 0.953 177.254 176.300 0.001 0.000 1.093 31 D CA -0.075 53.922 54.000 -0.005 0.000 0.837 31 D CB 0.160 40.951 40.800 -0.014 0.000 0.948 31 D HN 0.500 nan 8.370 nan 0.000 0.507 32 D N 0.417 120.817 120.400 0.001 0.000 2.106 32 D HA -0.130 4.509 4.640 -0.002 0.000 0.191 32 D C 2.080 178.385 176.300 0.009 0.000 0.997 32 D CA 1.020 55.023 54.000 0.005 0.000 0.834 32 D CB 0.220 41.022 40.800 0.003 0.000 0.956 32 D HN 0.126 nan 8.370 nan 0.000 0.448 33 V N 1.166 121.084 119.914 0.007 0.000 2.407 33 V HA -0.161 3.957 4.120 -0.002 0.000 0.245 33 V C 2.469 178.571 176.094 0.015 0.000 1.041 33 V CA 0.708 63.013 62.300 0.009 0.000 1.040 33 V CB -0.448 31.376 31.823 0.003 0.000 0.671 33 V HN 0.075 nan 8.190 nan 0.000 0.455 34 L N 0.926 122.157 121.223 0.013 0.000 1.997 34 L HA -0.260 4.079 4.340 -0.002 0.000 0.216 34 L C 2.070 178.961 176.870 0.036 0.000 1.074 34 L CA 2.371 57.224 54.840 0.021 0.000 0.763 34 L CB -1.017 41.054 42.059 0.021 0.000 0.890 34 L HN 0.308 nan 8.230 nan 0.000 0.434 35 D N -0.888 119.531 120.400 0.031 0.000 2.221 35 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 35 D C 2.291 178.628 176.300 0.061 0.000 0.982 35 D CA 1.486 55.512 54.000 0.042 0.000 0.857 35 D CB -0.217 40.599 40.800 0.026 0.000 0.934 35 D HN 0.341 nan 8.370 nan 0.000 0.475 36 V N 0.652 120.599 119.914 0.055 0.000 2.379 36 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 36 V C 2.527 178.682 176.094 0.102 0.000 1.044 36 V CA 0.905 63.246 62.300 0.068 0.000 1.036 36 V CB -0.311 31.538 31.823 0.044 0.000 0.664 36 V HN 0.208 nan 8.190 nan 0.000 0.453 37 L N -0.709 120.565 121.223 0.084 0.000 2.093 37 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 37 L C 2.379 179.351 176.870 0.171 0.000 1.085 37 L CA 1.379 56.284 54.840 0.109 0.000 0.755 37 L CB -0.569 41.516 42.059 0.043 0.000 0.904 37 L HN 0.298 nan 8.230 nan 0.000 0.435 38 L N -0.461 120.841 121.223 0.132 0.000 2.056 38 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 38 L C 2.534 179.543 176.870 0.232 0.000 1.078 38 L CA 1.192 56.133 54.840 0.169 0.000 0.749 38 L CB -0.493 41.645 42.059 0.131 0.000 0.901 38 L HN 0.267 nan 8.230 nan 0.000 0.433 39 E N -0.827 119.478 120.200 0.175 0.000 2.085 39 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 39 E C 2.107 178.812 176.600 0.176 0.000 0.994 39 E CA 1.243 57.735 56.400 0.154 0.000 0.801 39 E CB -0.215 29.557 29.700 0.120 0.000 0.743 39 E HN 0.516 nan 8.360 nan 0.000 0.453 40 H N -0.041 119.104 119.070 0.126 0.000 2.357 40 H HA -0.156 4.399 4.556 -0.002 0.000 0.301 40 H C 2.084 177.501 175.328 0.149 0.000 1.082 40 H CA 1.514 57.636 56.048 0.124 0.000 1.342 40 H CB -0.179 29.655 29.762 0.119 0.000 1.389 40 H HN 0.192 nan 8.280 nan 0.000 0.511 41 F N 1.350 121.299 119.950 -0.002 0.000 2.095 41 F HA -0.216 4.310 4.527 -0.000 0.000 0.298 41 F C 2.379 178.163 175.800 -0.025 0.000 1.104 41 F CA 1.653 59.629 58.000 -0.040 0.000 1.232 41 F CB -0.654 38.342 39.000 -0.007 0.000 0.987 41 F HN -0.040 nan 8.300 nan 0.000 0.475 42 V N 0.848 120.815 119.914 0.088 0.000 2.343 42 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 42 V C 2.475 178.497 176.094 -0.120 0.000 1.051 42 V CA 2.303 64.581 62.300 -0.036 0.000 1.036 42 V CB -0.810 31.075 31.823 0.102 0.000 0.654 42 V HN 0.357 nan 8.190 nan 0.000 0.451 43 K N 0.588 120.936 120.400 -0.085 0.000 2.026 43 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 43 K C 2.126 178.648 176.600 -0.130 0.000 1.048 43 K CA 2.168 58.405 56.287 -0.083 0.000 0.929 43 K CB -0.254 32.222 32.500 -0.039 0.000 0.713 43 K HN 0.654 nan 8.250 nan 0.000 0.439 44 I N -1.021 119.416 120.570 -0.221 0.000 2.500 44 I HA -0.117 4.052 4.170 -0.002 0.000 0.252 44 I C 2.076 178.084 176.117 -0.182 0.000 1.142 44 I CA 1.430 62.627 61.300 -0.173 0.000 1.451 44 I CB -0.837 37.059 38.000 -0.173 0.000 1.093 44 I HN 0.121 nan 8.210 nan 0.000 0.430 45 T N -1.360 113.017 114.554 -0.296 0.000 2.857 45 T HA -0.041 4.308 4.350 -0.002 0.000 0.266 45 T C 1.018 175.611 174.700 -0.178 0.000 1.048 45 T CA 1.122 63.029 62.100 -0.322 0.000 1.139 45 T CB -0.493 68.019 68.868 -0.594 0.000 0.874 45 T HN 0.654 nan 8.240 nan 0.000 0.455 46 E N -0.236 119.870 120.200 -0.157 0.000 3.286 46 E HA -0.224 4.125 4.350 -0.002 0.000 0.292 46 E C -0.093 176.373 176.600 -0.223 0.000 0.928 46 E CA 0.597 56.953 56.400 -0.073 0.000 0.982 46 E CB -1.922 27.818 29.700 0.068 0.000 1.500 46 E HN 0.751 nan 8.360 nan 0.000 0.441 47 H N 1.235 119.989 119.070 -0.527 0.000 2.646 47 H HA 0.082 4.638 4.556 -0.001 0.000 0.325 47 H C -1.177 173.860 175.328 -0.485 0.000 1.075 47 H CA -1.426 54.065 56.048 -0.929 0.000 1.421 47 H CB 1.265 30.527 29.762 -0.835 0.000 1.461 47 H HN -0.090 nan 8.280 nan 0.000 0.525 48 P HA -0.147 nan 4.420 nan 0.000 0.218 48 P C 0.451 177.767 177.300 0.028 0.000 1.148 48 P CA 1.061 64.083 63.100 -0.129 0.000 0.822 48 P CB 0.523 32.143 31.700 -0.135 0.000 0.784 49 D N -0.644 119.888 120.400 0.220 0.000 2.349 49 D HA 0.073 4.712 4.640 -0.002 0.000 0.224 49 D C 1.704 178.053 176.300 0.081 0.000 1.029 49 D CA 0.950 55.025 54.000 0.124 0.000 0.879 49 D CB -0.176 40.679 40.800 0.092 0.000 0.906 49 D HN 0.171 nan 8.370 nan 0.000 0.528 50 G N 1.772 110.620 108.800 0.079 0.000 2.684 50 G HA2 -0.459 3.500 3.960 -0.002 0.000 0.332 50 G HA3 -0.459 3.500 3.960 -0.002 0.000 0.332 50 G C 1.375 176.425 174.900 0.250 0.000 1.306 50 G CA 2.112 47.284 45.100 0.120 0.000 1.002 50 G HN 0.324 nan 8.290 nan 0.000 0.545 51 T N -1.454 113.268 114.554 0.281 0.000 2.996 51 T HA -0.035 4.314 4.350 -0.002 0.000 0.271 51 T C 1.597 176.459 174.700 0.270 0.000 1.126 51 T CA 2.081 64.358 62.100 0.296 0.000 1.103 51 T CB -0.284 68.774 68.868 0.316 0.000 0.870 51 T HN 0.453 nan 8.240 nan 0.000 0.528 52 D N 1.508 122.040 120.400 0.221 0.000 2.218 52 D HA 0.007 4.646 4.640 -0.002 0.000 0.204 52 D C 1.932 178.308 176.300 0.127 0.000 0.976 52 D CA 0.574 54.720 54.000 0.244 0.000 0.853 52 D CB -0.372 40.508 40.800 0.134 0.000 0.939 52 D HN 0.420 nan 8.370 nan 0.000 0.481 53 L N -0.011 121.235 121.223 0.038 0.000 2.191 53 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 53 L C 2.200 179.033 176.870 -0.062 0.000 1.103 53 L CA 0.739 55.568 54.840 -0.019 0.000 0.769 53 L CB -0.181 41.900 42.059 0.036 0.000 0.908 53 L HN 0.065 nan 8.230 nan 0.000 0.438 54 I N -2.311 118.156 120.570 -0.172 0.000 2.556 54 I HA -0.175 3.994 4.170 -0.002 0.000 0.251 54 I C 1.804 177.608 176.117 -0.523 0.000 1.105 54 I CA 0.855 61.876 61.300 -0.464 0.000 1.436 54 I CB -0.016 37.467 38.000 -0.862 0.000 1.139 54 I HN 0.061 nan 8.210 nan 0.000 0.438 55 Y N -1.100 119.123 120.300 -0.129 0.000 2.500 55 Y HA 0.085 4.634 4.550 -0.002 0.000 0.270 55 Y C 0.115 175.671 175.900 -0.574 0.000 1.134 55 Y CA 0.157 58.083 58.100 -0.289 0.000 1.293 55 Y CB 0.148 38.469 38.460 -0.231 0.000 1.063 55 Y HN 0.059 nan 8.280 nan 0.000 0.534 56 Y N 0.967 121.308 120.300 0.068 0.000 2.477 56 Y HA 0.321 4.870 4.550 -0.002 0.000 0.340 56 Y C -2.510 173.391 175.900 0.002 0.000 0.987 56 Y CA -3.158 54.966 58.100 0.039 0.000 1.127 56 Y CB 0.276 38.764 38.460 0.047 0.000 1.139 56 Y HN -0.109 nan 8.280 nan 0.000 0.637 57 P HA 0.099 nan 4.420 nan 0.000 0.271 57 P C -0.043 177.282 177.300 0.041 0.000 1.216 57 P CA 0.094 63.205 63.100 0.018 0.000 0.776 57 P CB 1.451 33.135 31.700 -0.027 0.000 0.881 58 S N 1.711 117.435 115.700 0.039 0.000 2.560 58 S HA -0.000 4.469 4.470 -0.002 0.000 0.284 58 S C 1.136 175.757 174.600 0.035 0.000 1.327 58 S CA -0.271 57.957 58.200 0.046 0.000 1.055 58 S CB 0.013 63.242 63.200 0.048 0.000 0.868 58 S HN 0.473 nan 8.310 nan 0.000 0.506 59 D N 1.778 122.200 120.400 0.036 0.000 2.378 59 D HA -0.085 4.554 4.640 -0.002 0.000 0.227 59 D C 1.290 177.605 176.300 0.025 0.000 1.012 59 D CA 0.468 54.484 54.000 0.027 0.000 0.905 59 D CB -0.100 40.717 40.800 0.028 0.000 0.895 59 D HN 0.609 nan 8.370 nan 0.000 0.532 60 N N 0.679 119.397 118.700 0.030 0.000 2.322 60 N HA -0.074 4.665 4.740 -0.002 0.000 0.194 60 N C 0.127 175.655 175.510 0.029 0.000 1.126 60 N CA -0.059 53.009 53.050 0.030 0.000 0.845 60 N CB 0.309 38.818 38.487 0.037 0.000 0.976 60 N HN 0.142 nan 8.380 nan 0.000 0.475 61 R N -1.692 118.823 120.500 0.025 0.000 2.752 61 R HA 0.462 4.801 4.340 -0.002 0.000 0.271 61 R C -1.678 174.629 176.300 0.012 0.000 1.026 61 R CA -0.799 55.314 56.100 0.023 0.000 0.901 61 R CB -0.225 30.093 30.300 0.031 0.000 1.243 61 R HN -0.298 nan 8.270 nan 0.000 0.463 62 D N 0.561 120.967 120.400 0.009 0.000 2.389 62 D HA 0.071 4.710 4.640 -0.002 0.000 0.247 62 D C -0.611 175.682 176.300 -0.011 0.000 1.128 62 D CA 0.257 54.256 54.000 -0.001 0.000 0.884 62 D CB 0.851 41.650 40.800 -0.002 0.000 1.194 62 D HN 0.527 nan 8.370 nan 0.000 0.441 63 D N 0.937 121.323 120.400 -0.023 0.000 2.522 63 D HA 0.176 4.815 4.640 -0.002 0.000 0.218 63 D C -0.866 175.404 176.300 -0.049 0.000 1.149 63 D CA -0.360 53.614 54.000 -0.043 0.000 0.981 63 D CB -0.327 40.443 40.800 -0.050 0.000 1.041 63 D HN 0.244 nan 8.370 nan 0.000 0.518 64 S N 1.621 117.294 115.700 -0.044 0.000 2.615 64 S HA 0.500 4.969 4.470 -0.002 0.000 0.269 64 S C -2.410 172.168 174.600 -0.037 0.000 1.161 64 S CA -1.128 57.046 58.200 -0.044 0.000 0.817 64 S CB 1.781 64.964 63.200 -0.028 0.000 1.131 64 S HN -0.066 nan 8.310 nan 0.000 0.467 65 P HA -0.033 nan 4.420 nan 0.000 0.216 65 P C 0.861 178.168 177.300 0.011 0.000 1.150 65 P CA 1.382 64.468 63.100 -0.022 0.000 0.837 65 P CB 0.030 31.709 31.700 -0.035 0.000 0.786 66 E N -0.879 119.320 120.200 -0.002 0.000 2.106 66 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 66 E C 2.257 178.867 176.600 0.017 0.000 0.984 66 E CA 1.462 57.864 56.400 0.003 0.000 0.806 66 E CB -1.365 28.332 29.700 -0.005 0.000 0.750 66 E HN 0.207 nan 8.360 nan 0.000 0.458 67 G N 0.567 109.376 108.800 0.014 0.000 2.408 67 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 67 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 67 G C 1.614 176.541 174.900 0.045 0.000 1.150 67 G CA 0.572 45.685 45.100 0.023 0.000 0.776 67 G HN 0.171 nan 8.290 nan 0.000 0.542 68 I N 0.351 120.953 120.570 0.053 0.000 2.179 68 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 68 I C 2.755 178.968 176.117 0.160 0.000 1.088 68 I CA 0.519 61.882 61.300 0.105 0.000 1.357 68 I CB -0.252 37.824 38.000 0.126 0.000 1.051 68 I HN 0.017 nan 8.210 nan 0.000 0.409 69 V N 1.124 121.124 119.914 0.143 0.000 2.343 69 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 69 V C 2.544 178.715 176.094 0.128 0.000 1.051 69 V CA 2.010 64.373 62.300 0.104 0.000 1.036 69 V CB -0.685 31.104 31.823 -0.057 0.000 0.654 69 V HN 0.435 nan 8.190 nan 0.000 0.451 70 K N 0.233 120.687 120.400 0.089 0.000 2.057 70 K HA -0.266 4.053 4.320 -0.002 0.000 0.207 70 K C 2.212 178.883 176.600 0.118 0.000 1.049 70 K CA 2.094 58.437 56.287 0.094 0.000 0.931 70 K CB -0.140 32.397 32.500 0.062 0.000 0.714 70 K HN 0.594 nan 8.250 nan 0.000 0.440 71 E N 0.653 120.920 120.200 0.112 0.000 2.077 71 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 71 E C 1.988 178.696 176.600 0.179 0.000 0.989 71 E CA 1.326 57.803 56.400 0.127 0.000 0.800 71 E CB -0.088 29.662 29.700 0.082 0.000 0.746 71 E HN 0.385 nan 8.360 nan 0.000 0.452 72 I N 0.827 121.493 120.570 0.160 0.000 2.179 72 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 72 I C 2.510 178.727 176.117 0.166 0.000 1.088 72 I CA 1.261 62.654 61.300 0.156 0.000 1.357 72 I CB -0.258 37.776 38.000 0.056 0.000 1.051 72 I HN 0.092 nan 8.210 nan 0.000 0.409 73 K N 0.699 121.212 120.400 0.189 0.000 2.032 73 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 73 K C 2.026 178.689 176.600 0.105 0.000 1.048 73 K CA 1.711 58.085 56.287 0.146 0.000 0.927 73 K CB -0.187 32.438 32.500 0.208 0.000 0.712 73 K HN 0.384 nan 8.250 nan 0.000 0.441 74 E N -0.420 119.859 120.200 0.133 0.000 2.077 74 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 74 E C 1.755 178.428 176.600 0.121 0.000 0.989 74 E CA 1.163 57.628 56.400 0.109 0.000 0.800 74 E CB -0.133 29.638 29.700 0.119 0.000 0.746 74 E HN 0.398 nan 8.360 nan 0.000 0.452 75 W N 1.665 122.981 121.300 0.026 0.000 2.407 75 W HA -0.079 4.580 4.660 -0.002 0.000 0.305 75 W C 2.085 178.580 176.519 -0.040 0.000 1.196 75 W CA 1.235 58.588 57.345 0.014 0.000 1.311 75 W CB 0.091 29.607 29.460 0.093 0.000 1.135 75 W HN -0.175 nan 8.180 nan 0.000 0.514 76 R N -0.110 120.459 120.500 0.116 0.000 2.115 76 R HA -0.089 4.250 4.340 -0.002 0.000 0.230 76 R C 2.337 178.508 176.300 -0.216 0.000 1.111 76 R CA 1.365 57.399 56.100 -0.109 0.000 0.976 76 R CB -0.768 29.516 30.300 -0.027 0.000 0.870 76 R HN 0.232 nan 8.270 nan 0.000 0.445 77 A N 1.164 123.904 122.820 -0.134 0.000 1.897 77 A HA -0.025 4.294 4.320 -0.002 0.000 0.215 77 A C 2.301 179.782 177.584 -0.172 0.000 1.181 77 A CA 1.426 53.389 52.037 -0.122 0.000 0.620 77 A CB -0.484 18.481 19.000 -0.058 0.000 0.821 77 A HN 0.357 nan 8.150 nan 0.000 0.443 78 A N -0.455 122.239 122.820 -0.210 0.000 2.121 78 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 78 A C 1.570 178.955 177.584 -0.333 0.000 1.154 78 A CA 1.258 53.155 52.037 -0.234 0.000 0.679 78 A CB -0.390 18.483 19.000 -0.212 0.000 0.795 78 A HN 0.564 nan 8.150 nan 0.000 0.458 79 N N -0.809 117.602 118.700 -0.481 0.000 2.214 79 N HA 0.172 4.911 4.740 -0.002 0.000 0.214 79 N C 0.768 176.080 175.510 -0.331 0.000 1.132 79 N CA 0.668 53.414 53.050 -0.507 0.000 0.856 79 N CB 0.573 38.509 38.487 -0.918 0.000 1.020 79 N HN 0.515 nan 8.380 nan 0.000 0.509 80 G N 1.795 110.448 108.800 -0.245 0.000 2.273 80 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.280 80 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.280 80 G C -0.131 174.676 174.900 -0.155 0.000 1.047 80 G CA 0.449 45.448 45.100 -0.167 0.000 0.869 80 G HN 0.281 nan 8.290 nan 0.000 0.502 81 K N 0.648 120.940 120.400 -0.179 0.000 2.156 81 K HA 0.512 4.831 4.320 -0.002 0.000 0.254 81 K C -2.106 174.422 176.600 -0.119 0.000 0.950 81 K CA -1.968 54.236 56.287 -0.137 0.000 0.849 81 K CB 2.033 34.450 32.500 -0.138 0.000 1.100 81 K HN 0.064 nan 8.250 nan 0.000 0.434 82 P HA -0.019 nan 4.420 nan 0.000 0.266 82 P C -0.236 176.976 177.300 -0.147 0.000 1.195 82 P CA -0.049 62.995 63.100 -0.094 0.000 0.768 82 P CB 0.800 32.461 31.700 -0.066 0.000 0.838 83 G N 1.837 110.554 108.800 -0.139 0.000 2.583 83 G HA2 0.457 4.416 3.960 -0.002 0.000 0.280 83 G HA3 0.457 4.416 3.960 -0.002 0.000 0.280 83 G C -0.643 174.119 174.900 -0.229 0.000 1.376 83 G CA -0.792 44.171 45.100 -0.229 0.000 1.043 83 G HN 0.290 nan 8.290 nan 0.000 0.538 84 F N 0.032 119.970 119.950 -0.019 0.000 2.545 84 F HA 0.217 4.744 4.527 -0.000 0.000 0.348 84 F C 1.276 177.097 175.800 0.034 0.000 1.163 84 F CA 0.070 58.077 58.000 0.012 0.000 1.331 84 F CB 0.740 39.741 39.000 0.001 0.000 1.138 84 F HN 0.207 nan 8.300 nan 0.000 0.602 85 K N 2.729 123.289 120.400 0.267 0.000 2.436 85 K HA -0.028 4.291 4.320 -0.002 0.000 0.282 85 K C 0.629 177.312 176.600 0.138 0.000 1.044 85 K CA -0.384 55.997 56.287 0.156 0.000 1.028 85 K CB 0.600 33.180 32.500 0.135 0.000 0.919 85 K HN 0.595 nan 8.250 nan 0.000 0.474 86 Q N 2.466 122.323 119.800 0.095 0.000 1.937 86 Q HA 0.165 4.504 4.340 -0.002 0.000 0.198 86 Q C 0.893 176.926 176.000 0.056 0.000 0.977 86 Q CA 1.264 57.112 55.803 0.075 0.000 0.836 86 Q CB -0.015 28.757 28.738 0.056 0.000 0.899 86 Q HN 0.876 nan 8.270 nan 0.000 0.437 87 G N 0.000 108.827 108.800 0.044 0.000 5.446 87 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 87 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 87 G CA 0.000 nan 45.100 nan 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925