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 2oeq_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEPLHALARQ LEQAIRASEP FQQLKRAYED VRRDETAYRX FANVRDIQLR DATA SEQUENCE LHEKQXRGAA ILPDEIEQAQ KAXALAQQNE KLARLXALEQ QXSITIAEVQ DATA SEQUENCE QIAXKPLEEL HRSF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 E N 3.982 124.187 120.200 0.008 0.000 2.975 3 E HA -0.068 4.282 4.350 -0.000 0.000 0.269 3 E C -2.000 174.638 176.600 0.063 0.000 0.905 3 E CA -0.028 56.388 56.400 0.027 0.000 0.967 3 E CB 0.533 30.242 29.700 0.015 0.000 0.925 3 E HN 0.107 nan 8.360 nan 0.000 0.507 4 P HA -0.063 nan 4.420 nan 0.000 0.217 4 P C 0.918 178.242 177.300 0.039 0.000 1.154 4 P CA 0.419 63.541 63.100 0.035 0.000 0.841 4 P CB 0.138 31.848 31.700 0.018 0.000 0.788 5 L N -1.360 119.890 121.223 0.045 0.000 2.083 5 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 5 L C 2.505 179.406 176.870 0.051 0.000 1.083 5 L CA 1.801 56.662 54.840 0.036 0.000 0.752 5 L CB -1.686 40.394 42.059 0.034 0.000 0.899 5 L HN 0.053 nan 8.230 nan 0.000 0.433 6 H N -0.404 118.658 119.070 -0.013 0.000 2.267 6 H HA -0.141 4.414 4.556 -0.000 0.000 0.297 6 H C 2.141 177.460 175.328 -0.016 0.000 1.080 6 H CA 1.835 57.875 56.048 -0.014 0.000 1.278 6 H CB -0.142 29.613 29.762 -0.011 0.000 1.365 6 H HN 0.264 nan 8.280 nan 0.000 0.489 7 A N 0.585 123.427 122.820 0.037 0.000 1.917 7 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 7 A C 2.669 180.217 177.584 -0.060 0.000 1.182 7 A CA 1.793 53.816 52.037 -0.023 0.000 0.633 7 A CB -1.086 17.925 19.000 0.019 0.000 0.819 7 A HN 0.488 nan 8.150 nan 0.000 0.448 8 L N -1.008 120.192 121.223 -0.039 0.000 2.042 8 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 8 L C 3.139 179.965 176.870 -0.073 0.000 1.076 8 L CA 1.137 55.950 54.840 -0.045 0.000 0.749 8 L CB -0.551 41.492 42.059 -0.027 0.000 0.893 8 L HN 0.486 nan 8.230 nan 0.000 0.432 9 A N -0.004 122.755 122.820 -0.102 0.000 1.858 9 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 9 A C 2.336 179.830 177.584 -0.149 0.000 1.190 9 A CA 1.645 53.606 52.037 -0.128 0.000 0.617 9 A CB -0.545 18.358 19.000 -0.160 0.000 0.827 9 A HN 0.308 nan 8.150 nan 0.000 0.443 10 R N -1.006 119.378 120.500 -0.194 0.000 2.103 10 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 10 R C 2.531 178.765 176.300 -0.110 0.000 1.142 10 R CA 1.627 57.631 56.100 -0.159 0.000 0.960 10 R CB -0.323 29.887 30.300 -0.148 0.000 0.858 10 R HN 0.551 nan 8.270 nan 0.000 0.439 11 Q N 0.473 120.219 119.800 -0.090 0.000 2.061 11 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 11 Q C 2.207 178.160 176.000 -0.078 0.000 0.984 11 Q CA 1.314 57.075 55.803 -0.070 0.000 0.846 11 Q CB -0.364 28.342 28.738 -0.054 0.000 0.902 11 Q HN 0.221 nan 8.270 nan 0.000 0.421 12 L N 1.322 122.496 121.223 -0.082 0.000 2.012 12 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 12 L C 2.301 179.106 176.870 -0.109 0.000 1.073 12 L CA 2.166 56.955 54.840 -0.084 0.000 0.748 12 L CB -0.704 41.309 42.059 -0.077 0.000 0.891 12 L HN 0.272 nan 8.230 nan 0.000 0.431 13 E N -1.177 118.951 120.200 -0.121 0.000 2.065 13 E HA -0.316 4.034 4.350 -0.000 0.000 0.201 13 E C 2.123 178.621 176.600 -0.169 0.000 1.016 13 E CA 1.768 58.079 56.400 -0.148 0.000 0.818 13 E CB -0.106 29.514 29.700 -0.133 0.000 0.749 13 E HN 0.511 nan 8.360 nan 0.000 0.453 14 Q N -0.357 119.366 119.800 -0.129 0.000 2.170 14 Q HA -0.114 4.225 4.340 -0.000 0.000 0.203 14 Q C 1.972 177.902 176.000 -0.117 0.000 0.976 14 Q CA 1.303 57.035 55.803 -0.117 0.000 0.858 14 Q CB -0.320 28.370 28.738 -0.080 0.000 0.907 14 Q HN 0.407 nan 8.270 nan 0.000 0.433 15 A N 0.711 123.468 122.820 -0.105 0.000 1.855 15 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 15 A C 2.178 179.697 177.584 -0.108 0.000 1.191 15 A CA 1.113 53.100 52.037 -0.084 0.000 0.613 15 A CB -0.664 18.296 19.000 -0.066 0.000 0.829 15 A HN 0.314 nan 8.150 nan 0.000 0.442 16 I N -1.060 119.416 120.570 -0.157 0.000 2.127 16 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 16 I C 2.730 178.623 176.117 -0.375 0.000 1.075 16 I CA 1.837 63.010 61.300 -0.213 0.000 1.334 16 I CB -0.392 37.450 38.000 -0.263 0.000 1.040 16 I HN 0.346 nan 8.210 nan 0.000 0.405 17 R N 0.954 121.159 120.500 -0.491 0.000 2.103 17 R HA -0.202 4.137 4.340 -0.000 0.000 0.242 17 R C 2.071 178.278 176.300 -0.155 0.000 1.142 17 R CA 1.912 57.661 56.100 -0.584 0.000 0.960 17 R CB -0.213 29.871 30.300 -0.359 0.000 0.858 17 R HN 0.420 nan 8.270 nan 0.000 0.439 18 A N 0.225 122.998 122.820 -0.079 0.000 2.238 18 A HA 0.094 4.414 4.320 -0.000 0.000 0.210 18 A C 0.695 178.304 177.584 0.042 0.000 1.179 18 A CA 0.294 52.337 52.037 0.010 0.000 0.827 18 A CB -0.097 18.899 19.000 -0.007 0.000 0.856 18 A HN 0.471 nan 8.150 nan 0.000 0.488 19 S N -0.079 115.642 115.700 0.035 0.000 2.569 19 S HA 0.025 4.495 4.470 -0.000 0.000 0.274 19 S C 0.911 175.569 174.600 0.095 0.000 1.353 19 S CA 0.510 58.743 58.200 0.055 0.000 1.023 19 S CB 0.863 64.093 63.200 0.049 0.000 0.876 19 S HN 0.529 nan 8.310 nan 0.000 0.540 20 E N 2.110 122.349 120.200 0.065 0.000 2.058 20 E HA -0.100 4.249 4.350 -0.000 0.000 0.194 20 E C -0.621 176.020 176.600 0.068 0.000 0.997 20 E CA 1.551 57.985 56.400 0.057 0.000 0.801 20 E CB -1.002 28.720 29.700 0.036 0.000 0.746 20 E HN 0.707 nan 8.360 nan 0.000 0.450 21 P HA -0.123 nan 4.420 nan 0.000 0.223 21 P C 1.113 178.473 177.300 0.101 0.000 1.151 21 P CA 0.847 63.993 63.100 0.076 0.000 0.787 21 P CB -0.107 31.638 31.700 0.074 0.000 0.788 22 F N 1.415 121.364 119.950 -0.002 0.000 2.187 22 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 22 F C 2.352 178.148 175.800 -0.006 0.000 1.091 22 F CA 1.291 59.286 58.000 -0.008 0.000 1.308 22 F CB -0.534 38.454 39.000 -0.021 0.000 1.030 22 F HN -0.228 nan 8.300 nan 0.000 0.487 23 Q N 0.138 119.984 119.800 0.078 0.000 2.170 23 Q HA -0.225 4.115 4.340 -0.000 0.000 0.203 23 Q C 2.122 178.086 176.000 -0.059 0.000 0.976 23 Q CA 1.387 57.190 55.803 -0.000 0.000 0.858 23 Q CB -0.533 28.235 28.738 0.050 0.000 0.907 23 Q HN 0.507 nan 8.270 nan 0.000 0.433 24 Q N 0.315 120.091 119.800 -0.040 0.000 2.046 24 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 24 Q C 2.081 178.041 176.000 -0.068 0.000 0.975 24 Q CA 0.735 56.516 55.803 -0.037 0.000 0.836 24 Q CB -0.173 28.557 28.738 -0.013 0.000 0.896 24 Q HN 0.298 nan 8.270 nan 0.000 0.428 25 L N 0.597 121.743 121.223 -0.127 0.000 1.955 25 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 25 L C 2.389 179.201 176.870 -0.097 0.000 1.072 25 L CA 1.881 56.647 54.840 -0.125 0.000 0.755 25 L CB -0.418 41.482 42.059 -0.264 0.000 0.888 25 L HN 0.255 nan 8.230 nan 0.000 0.432 26 K N -0.255 119.959 120.400 -0.311 0.000 2.127 26 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 26 K C 2.145 178.719 176.600 -0.044 0.000 1.047 26 K CA 1.749 57.898 56.287 -0.229 0.000 0.927 26 K CB -0.100 32.220 32.500 -0.301 0.000 0.716 26 K HN 0.297 nan 8.250 nan 0.000 0.450 27 R N -0.411 120.060 120.500 -0.048 0.000 2.115 27 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 27 R C 2.376 178.673 176.300 -0.006 0.000 1.111 27 R CA 0.989 57.078 56.100 -0.018 0.000 0.976 27 R CB -0.226 30.062 30.300 -0.020 0.000 0.870 27 R HN 0.280 nan 8.270 nan 0.000 0.445 28 A N 0.194 123.012 122.820 -0.003 0.000 1.933 28 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 28 A C 1.733 179.279 177.584 -0.063 0.000 1.175 28 A CA 1.078 53.099 52.037 -0.028 0.000 0.628 28 A CB -0.579 18.403 19.000 -0.029 0.000 0.814 28 A HN 0.278 nan 8.150 nan 0.000 0.444 29 Y N -0.202 120.018 120.300 -0.134 0.000 2.097 29 Y HA -0.216 4.333 4.550 -0.000 0.000 0.282 29 Y C 2.575 178.392 175.900 -0.139 0.000 1.152 29 Y CA 2.103 60.101 58.100 -0.170 0.000 1.136 29 Y CB -0.312 38.039 38.460 -0.181 0.000 0.975 29 Y HN 0.422 nan 8.280 nan 0.000 0.498 30 E N 0.567 120.801 120.200 0.055 0.000 2.118 30 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 30 E C 1.504 178.094 176.600 -0.016 0.000 0.992 30 E CA 1.832 58.241 56.400 0.014 0.000 0.804 30 E CB -0.367 29.338 29.700 0.009 0.000 0.741 30 E HN 0.424 nan 8.360 nan 0.000 0.458 31 D N -0.681 119.700 120.400 -0.031 0.000 2.120 31 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 31 D C 2.021 178.296 176.300 -0.042 0.000 0.994 31 D CA 2.050 56.029 54.000 -0.035 0.000 0.838 31 D CB -0.546 40.229 40.800 -0.042 0.000 0.976 31 D HN 0.083 nan 8.370 nan 0.000 0.447 32 V N 0.693 120.557 119.914 -0.083 0.000 2.231 32 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 32 V C 2.548 178.637 176.094 -0.009 0.000 1.054 32 V CA 1.922 64.171 62.300 -0.085 0.000 1.015 32 V CB -0.521 31.166 31.823 -0.228 0.000 0.638 32 V HN 0.233 nan 8.190 nan 0.000 0.444 33 R N 0.382 120.866 120.500 -0.028 0.000 2.133 33 R HA -0.259 4.081 4.340 -0.000 0.000 0.247 33 R C 2.483 178.815 176.300 0.052 0.000 1.151 33 R CA 2.429 58.599 56.100 0.117 0.000 0.971 33 R CB -0.287 30.052 30.300 0.065 0.000 0.866 33 R HN 0.739 nan 8.270 nan 0.000 0.447 34 R N -0.265 120.238 120.500 0.004 0.000 2.161 34 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 34 R C 0.461 176.745 176.300 -0.027 0.000 1.055 34 R CA 0.868 56.953 56.100 -0.026 0.000 0.996 34 R CB -0.156 30.131 30.300 -0.021 0.000 0.901 34 R HN -0.018 nan 8.270 nan 0.000 0.456 35 D N 1.548 121.948 120.400 0.000 0.000 2.380 35 D HA -0.021 4.619 4.640 -0.000 0.000 0.230 35 D C 0.347 176.670 176.300 0.038 0.000 1.154 35 D CA -0.078 53.926 54.000 0.007 0.000 0.859 35 D CB 1.193 41.998 40.800 0.008 0.000 1.045 35 D HN 0.108 nan 8.370 nan 0.000 0.495 36 E N 2.616 122.819 120.200 0.004 0.000 2.119 36 E HA -0.313 4.037 4.350 -0.000 0.000 0.221 36 E C 1.599 178.258 176.600 0.098 0.000 1.062 36 E CA 2.385 58.795 56.400 0.016 0.000 0.894 36 E CB -0.664 29.031 29.700 -0.009 0.000 0.785 36 E HN 0.720 nan 8.360 nan 0.000 0.472 37 T N -0.502 114.093 114.554 0.069 0.000 2.607 37 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 37 T C 1.970 176.728 174.700 0.096 0.000 1.049 37 T CA 3.136 65.280 62.100 0.074 0.000 1.162 37 T CB -0.564 68.329 68.868 0.042 0.000 0.863 37 T HN 0.260 nan 8.240 nan 0.000 0.424 38 A N 0.267 123.137 122.820 0.084 0.000 1.883 38 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 38 A C 2.282 179.943 177.584 0.129 0.000 1.186 38 A CA 2.057 54.140 52.037 0.077 0.000 0.624 38 A CB -1.579 17.443 19.000 0.037 0.000 0.822 38 A HN 0.783 nan 8.150 nan 0.000 0.444 39 Y N 0.515 120.825 120.300 0.017 0.000 2.151 39 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 39 Y C 1.574 177.540 175.900 0.110 0.000 1.166 39 Y CA 1.876 59.999 58.100 0.039 0.000 1.163 39 Y CB -0.384 38.074 38.460 -0.003 0.000 0.974 39 Y HN 0.322 nan 8.280 nan 0.000 0.511 43 A N 0.775 123.521 122.820 -0.124 0.000 1.969 43 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 43 A C 1.751 179.248 177.584 -0.145 0.000 1.169 43 A CA 2.082 54.024 52.037 -0.158 0.000 0.635 43 A CB -0.998 17.935 19.000 -0.111 0.000 0.810 43 A HN 0.574 nan 8.150 nan 0.000 0.445 44 N N 0.478 119.114 118.700 -0.106 0.000 2.022 44 N HA -0.148 4.592 4.740 -0.000 0.000 0.194 44 N C 1.549 176.984 175.510 -0.125 0.000 1.057 44 N CA 2.143 55.145 53.050 -0.080 0.000 0.849 44 N CB -0.670 37.789 38.487 -0.048 0.000 1.044 44 N HN 0.104 nan 8.380 nan 0.000 0.424 45 V N 1.391 121.205 119.914 -0.165 0.000 2.363 45 V HA -0.296 3.824 4.120 -0.000 0.000 0.254 45 V C 2.615 178.574 176.094 -0.224 0.000 1.074 45 V CA 2.238 64.425 62.300 -0.188 0.000 1.069 45 V CB -0.696 30.993 31.823 -0.224 0.000 0.659 45 V HN 0.425 nan 8.190 nan 0.000 0.455 46 R N 0.161 120.468 120.500 -0.322 0.000 2.075 46 R HA -0.182 4.157 4.340 -0.000 0.000 0.230 46 R C 2.111 178.330 176.300 -0.137 0.000 1.140 46 R CA 2.250 58.183 56.100 -0.279 0.000 0.928 46 R CB -0.524 29.578 30.300 -0.330 0.000 0.834 46 R HN 0.494 nan 8.270 nan 0.000 0.429 47 D N 0.866 121.203 120.400 -0.105 0.000 2.116 47 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 47 D C 1.997 178.273 176.300 -0.041 0.000 0.998 47 D CA 1.358 55.328 54.000 -0.050 0.000 0.836 47 D CB -0.253 40.527 40.800 -0.033 0.000 0.951 47 D HN 0.232 nan 8.370 nan 0.000 0.449 48 I N 1.063 121.600 120.570 -0.056 0.000 2.052 48 I HA -0.280 3.890 4.170 -0.000 0.000 0.235 48 I C 2.496 178.594 176.117 -0.032 0.000 1.046 48 I CA 1.392 62.666 61.300 -0.042 0.000 1.308 48 I CB -1.355 36.613 38.000 -0.052 0.000 1.031 48 I HN 0.135 nan 8.210 nan 0.000 0.395 49 Q N -0.052 119.718 119.800 -0.050 0.000 2.112 49 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 49 Q C 2.257 178.264 176.000 0.011 0.000 0.987 49 Q CA 1.744 57.529 55.803 -0.029 0.000 0.858 49 Q CB -0.362 28.338 28.738 -0.062 0.000 0.905 49 Q HN 0.429 nan 8.270 nan 0.000 0.420 50 L N 0.681 121.904 121.223 -0.000 0.000 2.042 50 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 50 L C 2.109 179.016 176.870 0.063 0.000 1.076 50 L CA 1.770 56.638 54.840 0.046 0.000 0.749 50 L CB -0.233 41.838 42.059 0.021 0.000 0.893 50 L HN -0.002 nan 8.230 nan 0.000 0.432 51 R N -0.590 119.924 120.500 0.023 0.000 2.070 51 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 51 R C 2.330 178.636 176.300 0.010 0.000 1.137 51 R CA 2.053 58.159 56.100 0.011 0.000 0.945 51 R CB -0.668 29.631 30.300 -0.001 0.000 0.845 51 R HN 0.386 nan 8.270 nan 0.000 0.430 52 L N -0.522 120.712 121.223 0.017 0.000 1.990 52 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 52 L C 2.628 179.517 176.870 0.031 0.000 1.072 52 L CA 1.921 56.772 54.840 0.018 0.000 0.755 52 L CB -0.778 41.293 42.059 0.021 0.000 0.889 52 L HN 0.362 nan 8.230 nan 0.000 0.432 53 H N 0.206 119.266 119.070 -0.016 0.000 2.289 53 H HA -0.261 4.295 4.556 -0.000 0.000 0.296 53 H C 2.114 177.437 175.328 -0.008 0.000 1.091 53 H CA 2.294 58.334 56.048 -0.012 0.000 1.274 53 H CB -0.110 29.645 29.762 -0.012 0.000 1.364 53 H HN 0.211 nan 8.280 nan 0.000 0.490 54 E N 0.409 120.510 120.200 -0.166 0.000 2.065 54 E HA -0.198 4.151 4.350 -0.000 0.000 0.201 54 E C 2.302 178.798 176.600 -0.173 0.000 1.016 54 E CA 1.854 58.136 56.400 -0.196 0.000 0.818 54 E CB -0.099 29.565 29.700 -0.060 0.000 0.749 54 E HN 0.496 nan 8.360 nan 0.000 0.453 55 K N 0.117 120.457 120.400 -0.099 0.000 1.991 55 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 55 K C 1.453 178.004 176.600 -0.081 0.000 1.049 55 K CA 1.077 57.322 56.287 -0.071 0.000 0.932 55 K CB -0.240 32.237 32.500 -0.039 0.000 0.717 55 K HN 0.242 nan 8.250 nan 0.000 0.441 59 G N 0.908 109.679 108.800 -0.048 0.000 2.136 59 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 59 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 59 G C 0.163 175.047 174.900 -0.025 0.000 0.989 59 G CA 0.143 45.224 45.100 -0.031 0.000 0.682 59 G HN 0.526 nan 8.290 nan 0.000 0.522 60 A N -0.175 122.628 122.820 -0.029 0.000 2.271 60 A HA 0.936 5.256 4.320 -0.000 0.000 0.288 60 A C 1.024 178.597 177.584 -0.018 0.000 1.094 60 A CA 0.706 52.730 52.037 -0.022 0.000 0.828 60 A CB 0.609 19.594 19.000 -0.024 0.000 1.091 60 A HN 2.097 nan 8.150 nan 0.000 0.493 61 A N 0.277 123.089 122.820 -0.014 0.000 2.498 61 A HA 0.510 4.830 4.320 -0.000 0.000 0.239 61 A C -0.057 177.520 177.584 -0.011 0.000 1.068 61 A CA 0.174 52.204 52.037 -0.011 0.000 0.766 61 A CB -0.305 18.690 19.000 -0.009 0.000 1.003 61 A HN 0.718 nan 8.150 nan 0.000 0.497 62 I N 4.195 124.760 120.570 -0.009 0.000 2.782 62 I HA 0.098 4.268 4.170 -0.000 0.000 0.279 62 I C -0.849 175.265 176.117 -0.006 0.000 1.247 62 I CA -0.676 60.619 61.300 -0.008 0.000 1.062 62 I CB 0.575 38.571 38.000 -0.007 0.000 1.421 62 I HN 0.562 nan 8.210 nan 0.000 0.558 63 L N 4.167 125.386 121.223 -0.006 0.000 2.483 63 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 63 L C -1.394 175.473 176.870 -0.005 0.000 1.220 63 L CA -1.242 53.595 54.840 -0.005 0.000 0.833 63 L CB -0.974 41.081 42.059 -0.005 0.000 1.102 63 L HN 0.156 nan 8.230 nan 0.000 0.490 64 P HA -0.165 nan 4.420 nan 0.000 0.226 64 P C 0.289 177.586 177.300 -0.006 0.000 1.146 64 P CA 1.032 64.129 63.100 -0.005 0.000 0.773 64 P CB 0.135 31.833 31.700 -0.004 0.000 0.772 65 D N 0.095 120.492 120.400 -0.005 0.000 2.403 65 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 65 D C 1.537 177.833 176.300 -0.007 0.000 0.995 65 D CA 0.889 54.886 54.000 -0.006 0.000 0.928 65 D CB 0.194 40.991 40.800 -0.005 0.000 0.887 65 D HN 0.470 nan 8.370 nan 0.000 0.529 66 E N -0.403 119.793 120.200 -0.007 0.000 2.629 66 E HA 0.055 4.405 4.350 -0.000 0.000 0.197 66 E C 1.772 178.366 176.600 -0.009 0.000 0.955 66 E CA -0.300 56.095 56.400 -0.008 0.000 1.191 66 E CB 0.170 29.866 29.700 -0.008 0.000 1.175 66 E HN 0.058 nan 8.360 nan 0.000 0.501 67 I N 1.541 122.106 120.570 -0.008 0.000 3.010 67 I HA -0.138 4.032 4.170 -0.000 0.000 0.271 67 I C 1.742 177.854 176.117 -0.009 0.000 1.293 67 I CA 1.175 62.471 61.300 -0.008 0.000 1.452 67 I CB 0.112 38.108 38.000 -0.006 0.000 1.082 67 I HN 0.009 nan 8.210 nan 0.000 0.484 68 E N 1.137 121.332 120.200 -0.009 0.000 2.011 68 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 68 E C 2.089 178.682 176.600 -0.011 0.000 0.980 68 E CA 1.769 58.163 56.400 -0.009 0.000 0.814 68 E CB -0.649 29.047 29.700 -0.007 0.000 0.775 68 E HN 0.825 nan 8.360 nan 0.000 0.454 69 Q N 0.640 120.433 119.800 -0.011 0.000 2.045 69 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 69 Q C 2.113 178.102 176.000 -0.018 0.000 0.991 69 Q CA 2.124 57.919 55.803 -0.013 0.000 0.851 69 Q CB -0.623 28.108 28.738 -0.012 0.000 0.911 69 Q HN 0.136 nan 8.270 nan 0.000 0.418 70 A N 1.351 124.159 122.820 -0.020 0.000 1.971 70 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 70 A C 2.134 179.701 177.584 -0.027 0.000 1.182 70 A CA 2.108 54.129 52.037 -0.026 0.000 0.649 70 A CB -0.803 18.183 19.000 -0.024 0.000 0.818 70 A HN 0.615 nan 8.150 nan 0.000 0.458 71 Q N -1.107 118.681 119.800 -0.020 0.000 2.436 71 Q HA -0.091 4.249 4.340 -0.000 0.000 0.209 71 Q C 1.768 177.757 176.000 -0.018 0.000 0.965 71 Q CA 1.218 57.010 55.803 -0.019 0.000 0.910 71 Q CB -0.010 28.720 28.738 -0.014 0.000 0.980 71 Q HN 0.744 nan 8.270 nan 0.000 0.491 72 K N 0.597 120.986 120.400 -0.018 0.000 2.063 72 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 72 K C 1.139 177.726 176.600 -0.021 0.000 1.039 72 K CA 0.466 56.743 56.287 -0.016 0.000 0.957 72 K CB -0.112 32.380 32.500 -0.013 0.000 0.764 72 K HN 0.047 nan 8.250 nan 0.000 0.447 76 L N 1.568 122.784 121.223 -0.012 0.000 2.798 76 L HA 0.419 4.759 4.340 -0.000 0.000 0.254 76 L C 1.721 178.587 176.870 -0.008 0.000 1.176 76 L CA 1.347 56.182 54.840 -0.008 0.000 0.991 76 L CB -0.359 41.697 42.059 -0.005 0.000 1.225 76 L HN 0.667 nan 8.230 nan 0.000 0.420 77 A N -1.639 121.174 122.820 -0.012 0.000 1.997 77 A HA 0.028 4.348 4.320 -0.000 0.000 0.198 77 A C 1.972 179.550 177.584 -0.010 0.000 1.449 77 A CA 0.149 52.179 52.037 -0.012 0.000 0.908 77 A CB -0.102 18.881 19.000 -0.028 0.000 0.984 77 A HN 0.315 nan 8.150 nan 0.000 0.487 78 Q N -0.340 119.452 119.800 -0.013 0.000 2.364 78 Q HA -0.151 4.189 4.340 -0.000 0.000 0.209 78 Q C 1.933 177.928 176.000 -0.007 0.000 0.977 78 Q CA 1.600 57.397 55.803 -0.011 0.000 0.885 78 Q CB -0.130 28.601 28.738 -0.011 0.000 0.941 78 Q HN 0.539 nan 8.270 nan 0.000 0.464 79 Q N 0.205 120.001 119.800 -0.006 0.000 2.061 79 Q HA 0.019 4.359 4.340 -0.000 0.000 0.195 79 Q C 0.273 176.271 176.000 -0.003 0.000 0.967 79 Q CA 0.546 56.346 55.803 -0.004 0.000 0.829 79 Q CB -0.563 28.173 28.738 -0.003 0.000 0.900 79 Q HN 0.421 nan 8.270 nan 0.000 0.450 80 N N 2.613 121.313 118.700 -0.001 0.000 2.332 80 N HA -0.144 4.596 4.740 -0.000 0.000 0.274 80 N C 0.715 176.224 175.510 -0.003 0.000 1.351 80 N CA 0.433 53.483 53.050 0.001 0.000 0.875 80 N CB 0.542 39.033 38.487 0.007 0.000 1.140 80 N HN 0.216 nan 8.380 nan 0.000 0.489 81 E N 3.859 124.056 120.200 -0.004 0.000 2.086 81 E HA -0.285 4.065 4.350 -0.000 0.000 0.205 81 E C 1.233 177.825 176.600 -0.013 0.000 1.027 81 E CA 1.830 58.225 56.400 -0.008 0.000 0.830 81 E CB 0.115 29.811 29.700 -0.007 0.000 0.751 81 E HN 0.663 nan 8.360 nan 0.000 0.456 82 K N 0.212 120.603 120.400 -0.015 0.000 2.009 82 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 82 K C 2.205 178.781 176.600 -0.040 0.000 1.049 82 K CA 1.159 57.429 56.287 -0.028 0.000 0.929 82 K CB -0.296 32.189 32.500 -0.025 0.000 0.714 82 K HN 0.033 nan 8.250 nan 0.000 0.440 83 L N 0.856 122.064 121.223 -0.025 0.000 2.141 83 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 83 L C 2.091 178.951 176.870 -0.018 0.000 1.094 83 L CA 1.524 56.353 54.840 -0.018 0.000 0.763 83 L CB -0.627 41.444 42.059 0.020 0.000 0.908 83 L HN 0.162 nan 8.230 nan 0.000 0.437 84 A N -0.553 122.259 122.820 -0.014 0.000 1.858 84 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 84 A C 2.429 180.003 177.584 -0.016 0.000 1.190 84 A CA 1.721 53.751 52.037 -0.012 0.000 0.617 84 A CB -0.600 18.395 19.000 -0.009 0.000 0.827 84 A HN 0.383 nan 8.150 nan 0.000 0.443 85 R N -0.367 120.120 120.500 -0.021 0.000 2.113 85 R HA -0.063 4.277 4.340 -0.000 0.000 0.244 85 R C 1.230 177.514 176.300 -0.028 0.000 1.142 85 R CA 1.155 57.242 56.100 -0.021 0.000 0.953 85 R CB -1.080 29.206 30.300 -0.024 0.000 0.860 85 R HN 0.576 nan 8.270 nan 0.000 0.438 89 L N 0.870 122.104 121.223 0.017 0.000 2.089 89 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 89 L C 2.514 179.411 176.870 0.046 0.000 1.079 89 L CA 2.487 57.342 54.840 0.025 0.000 0.758 89 L CB -0.416 41.653 42.059 0.016 0.000 0.891 89 L HN 0.829 nan 8.230 nan 0.000 0.433 90 E N 0.372 120.612 120.200 0.066 0.000 2.058 90 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 90 E C 2.184 178.831 176.600 0.077 0.000 0.997 90 E CA 1.842 58.304 56.400 0.103 0.000 0.801 90 E CB -0.139 29.640 29.700 0.132 0.000 0.746 90 E HN 0.430 nan 8.360 nan 0.000 0.450 91 Q N 0.027 119.860 119.800 0.055 0.000 2.119 91 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 91 Q C 1.038 177.063 176.000 0.041 0.000 0.972 91 Q CA 0.708 56.536 55.803 0.043 0.000 0.847 91 Q CB 0.016 28.772 28.738 0.030 0.000 0.903 91 Q HN 0.369 nan 8.270 nan 0.000 0.433 95 I N 3.030 123.621 120.570 0.035 0.000 2.179 95 I HA -0.047 4.123 4.170 -0.000 0.000 0.242 95 I C 2.455 178.587 176.117 0.025 0.000 1.088 95 I CA 2.322 63.638 61.300 0.026 0.000 1.357 95 I CB -1.009 37.004 38.000 0.023 0.000 1.051 95 I HN 0.441 nan 8.210 nan 0.000 0.409 96 T N 1.160 115.733 114.554 0.031 0.000 2.652 96 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 96 T C 1.978 176.692 174.700 0.023 0.000 1.039 96 T CA 2.151 64.268 62.100 0.029 0.000 1.153 96 T CB -0.622 68.269 68.868 0.039 0.000 0.863 96 T HN 0.540 nan 8.240 nan 0.000 0.428 97 I N 0.956 121.543 120.570 0.028 0.000 2.394 97 I HA 0.043 4.213 4.170 -0.000 0.000 0.251 97 I C 2.517 178.639 176.117 0.009 0.000 1.136 97 I CA 1.433 62.742 61.300 0.015 0.000 1.425 97 I CB -0.557 37.452 38.000 0.016 0.000 1.079 97 I HN 0.135 nan 8.210 nan 0.000 0.425 98 A N 0.977 123.806 122.820 0.014 0.000 1.940 98 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 98 A C 2.245 179.832 177.584 0.006 0.000 1.176 98 A CA 2.080 54.123 52.037 0.010 0.000 0.631 98 A CB -0.803 18.205 19.000 0.013 0.000 0.814 98 A HN 0.685 nan 8.150 nan 0.000 0.446 99 E N -0.302 119.902 120.200 0.007 0.000 2.107 99 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 99 E C 1.955 178.555 176.600 -0.000 0.000 0.982 99 E CA 1.171 57.573 56.400 0.004 0.000 0.809 99 E CB -0.265 29.439 29.700 0.006 0.000 0.756 99 E HN 0.453 nan 8.360 nan 0.000 0.459 100 V N 1.658 121.571 119.914 -0.001 0.000 2.407 100 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 100 V C 2.218 178.306 176.094 -0.011 0.000 1.055 100 V CA 1.764 64.059 62.300 -0.008 0.000 1.049 100 V CB -0.637 31.178 31.823 -0.012 0.000 0.662 100 V HN 0.240 nan 8.190 nan 0.000 0.455 101 Q N -0.569 119.226 119.800 -0.008 0.000 2.170 101 Q HA -0.269 4.071 4.340 -0.000 0.000 0.203 101 Q C 2.382 178.378 176.000 -0.007 0.000 0.976 101 Q CA 1.497 57.296 55.803 -0.008 0.000 0.858 101 Q CB -0.177 28.559 28.738 -0.004 0.000 0.907 101 Q HN 0.537 nan 8.270 nan 0.000 0.433 102 Q N 0.692 120.489 119.800 -0.004 0.000 2.046 102 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 102 Q C 1.847 177.841 176.000 -0.009 0.000 0.975 102 Q CA 1.260 57.060 55.803 -0.004 0.000 0.836 102 Q CB -0.082 28.656 28.738 -0.001 0.000 0.896 102 Q HN 0.389 nan 8.270 nan 0.000 0.428 103 I N 0.338 120.902 120.570 -0.010 0.000 2.335 103 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 103 I C 1.201 177.306 176.117 -0.019 0.000 1.129 103 I CA 0.393 61.685 61.300 -0.014 0.000 1.402 103 I CB -0.545 37.447 38.000 -0.013 0.000 1.069 103 I HN 0.099 nan 8.210 nan 0.000 0.424 107 P HA -0.182 nan 4.420 nan 0.000 0.216 107 P C 1.277 178.481 177.300 -0.159 0.000 1.157 107 P CA 1.248 64.290 63.100 -0.097 0.000 0.880 107 P CB 0.141 31.794 31.700 -0.078 0.000 0.791 108 L N -0.333 120.779 121.223 -0.186 0.000 2.141 108 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 108 L C 2.010 178.632 176.870 -0.413 0.000 1.094 108 L CA 1.812 56.450 54.840 -0.336 0.000 0.763 108 L CB -0.936 40.942 42.059 -0.301 0.000 0.908 108 L HN -0.050 nan 8.230 nan 0.000 0.437 109 E N -0.707 119.379 120.200 -0.191 0.000 2.152 109 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 109 E C 1.877 178.427 176.600 -0.082 0.000 0.983 109 E CA 1.106 57.463 56.400 -0.072 0.000 0.818 109 E CB 0.008 29.700 29.700 -0.012 0.000 0.758 109 E HN 0.645 nan 8.360 nan 0.000 0.467 110 E N 0.888 121.020 120.200 -0.115 0.000 2.107 110 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 110 E C 2.193 178.704 176.600 -0.147 0.000 0.982 110 E CA 0.413 56.756 56.400 -0.095 0.000 0.809 110 E CB 0.056 29.708 29.700 -0.080 0.000 0.756 110 E HN 0.192 nan 8.360 nan 0.000 0.459 111 L N 0.339 121.403 121.223 -0.264 0.000 2.109 111 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 111 L C 2.133 178.605 176.870 -0.663 0.000 1.086 111 L CA 1.295 55.875 54.840 -0.433 0.000 0.760 111 L CB -0.167 41.571 42.059 -0.536 0.000 0.910 111 L HN 0.261 nan 8.230 nan 0.000 0.437 112 H N -1.340 117.393 119.070 -0.562 0.000 2.421 112 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 112 H C 2.286 177.511 175.328 -0.172 0.000 1.087 112 H CA 0.887 56.666 56.048 -0.447 0.000 1.330 112 H CB 0.308 29.952 29.762 -0.196 0.000 1.388 112 H HN 0.125 nan 8.280 nan 0.000 0.526 113 R N 0.660 121.153 120.500 -0.011 0.000 2.094 113 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 113 R C 2.410 178.733 176.300 0.039 0.000 1.137 113 R CA 1.856 57.965 56.100 0.015 0.000 0.943 113 R CB -0.358 29.936 30.300 -0.009 0.000 0.850 113 R HN 0.143 nan 8.270 nan 0.000 0.433 114 S N -0.052 115.657 115.700 0.014 0.000 2.354 114 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 114 S C 0.929 175.656 174.600 0.213 0.000 1.035 114 S CA 0.920 59.172 58.200 0.087 0.000 1.037 114 S CB -0.581 62.666 63.200 0.079 0.000 0.956 114 S HN 0.284 nan 8.310 nan 0.000 0.428 115 F N 0.000 119.983 119.950 0.055 0.000 2.286 115 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 115 F CA 0.000 58.034 58.000 0.057 0.000 1.383 115 F CB 0.000 39.062 39.000 0.103 0.000 1.145 115 F HN 0.000 nan 8.300 nan 0.000 0.574