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 3nkz_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXERHQHL LSEYQQILTL SEQXLVLATE GNWDALVDLE XTYLKAVEST DATA SEQUENCE ANITISSCSS LXLQDLLREK LRAILDNEIE IKRLLQLRLD RLSDLV 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 0.000 174.558 174.600 -0.070 0.000 1.055 -2 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 -2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 -1 N N 2.108 120.766 118.700 -0.070 0.000 2.396 -1 N HA 0.177 4.873 4.740 -0.073 0.000 0.180 -1 N C 0.983 176.415 175.510 -0.131 0.000 1.028 -1 N CA 1.047 54.051 53.050 -0.076 0.000 0.893 -1 N CB -0.106 38.347 38.487 -0.057 0.000 0.967 -1 N HN 0.773 nan 8.380 nan 0.000 0.440 3 R N 0.798 121.276 120.500 -0.037 0.000 2.120 3 R HA -0.020 4.276 4.340 -0.073 0.000 0.234 3 R C 1.825 178.241 176.300 0.193 0.000 1.123 3 R CA 1.745 57.875 56.100 0.050 0.000 0.975 3 R CB -0.123 30.162 30.300 -0.025 0.000 0.866 3 R HN 0.337 nan 8.270 nan 0.000 0.446 4 H N -0.863 118.243 119.070 0.061 0.000 2.428 4 H HA -0.053 4.458 4.556 -0.075 0.000 0.296 4 H C 1.980 177.340 175.328 0.053 0.000 1.062 4 H CA 0.908 56.983 56.048 0.045 0.000 1.350 4 H CB 0.265 30.041 29.762 0.023 0.000 1.403 4 H HN 0.317 nan 8.280 nan 0.000 0.533 5 Q N -0.099 119.810 119.800 0.182 0.000 2.083 5 Q HA -0.160 4.136 4.340 -0.073 0.000 0.198 5 Q C 2.079 178.164 176.000 0.141 0.000 0.969 5 Q CA 1.166 57.047 55.803 0.130 0.000 0.838 5 Q CB -0.102 28.695 28.738 0.099 0.000 0.900 5 Q HN 0.522 nan 8.270 nan 0.000 0.436 6 H N 1.277 120.386 119.070 0.064 0.000 2.265 6 H HA -0.187 4.370 4.556 0.002 0.000 0.295 6 H C 1.898 177.275 175.328 0.082 0.000 1.084 6 H CA 1.799 57.882 56.048 0.058 0.000 1.261 6 H CB -0.322 29.468 29.762 0.046 0.000 1.360 6 H HN 0.168 nan 8.280 nan 0.000 0.487 7 L N -0.123 121.130 121.223 0.049 0.000 1.994 7 L HA -0.095 4.202 4.340 -0.073 0.000 0.208 7 L C 2.454 179.365 176.870 0.068 0.000 1.071 7 L CA 1.851 56.706 54.840 0.025 0.000 0.745 7 L CB -1.190 40.932 42.059 0.105 0.000 0.892 7 L HN 0.472 nan 8.230 nan 0.000 0.431 8 L N -0.974 120.283 121.223 0.056 0.000 2.012 8 L HA -0.215 4.082 4.340 -0.073 0.000 0.210 8 L C 2.700 179.606 176.870 0.061 0.000 1.073 8 L CA 2.269 57.138 54.840 0.050 0.000 0.748 8 L CB -1.146 40.932 42.059 0.032 0.000 0.891 8 L HN 0.473 nan 8.230 nan 0.000 0.431 9 S N -0.983 114.734 115.700 0.028 0.000 2.370 9 S HA -0.216 4.211 4.470 -0.073 0.000 0.226 9 S C 1.951 176.537 174.600 -0.023 0.000 1.033 9 S CA 1.437 59.643 58.200 0.010 0.000 1.011 9 S CB -0.449 62.761 63.200 0.017 0.000 0.852 9 S HN 0.611 nan 8.310 nan 0.000 0.457 10 E N -0.227 119.918 120.200 -0.092 0.000 2.077 10 E HA -0.131 4.175 4.350 -0.073 0.000 0.193 10 E C 1.830 178.368 176.600 -0.102 0.000 0.989 10 E CA 1.317 57.627 56.400 -0.149 0.000 0.800 10 E CB -0.414 29.133 29.700 -0.256 0.000 0.746 10 E HN 0.746 nan 8.360 nan 0.000 0.452 11 Y N 1.396 121.645 120.300 -0.085 0.000 2.263 11 Y HA -0.122 4.382 4.550 -0.077 0.000 0.292 11 Y C 2.639 178.522 175.900 -0.029 0.000 1.130 11 Y CA 1.073 59.142 58.100 -0.052 0.000 1.179 11 Y CB 0.028 38.463 38.460 -0.042 0.000 0.998 11 Y HN 0.079 nan 8.280 nan 0.000 0.532 12 Q N -0.050 119.822 119.800 0.119 0.000 2.096 12 Q HA -0.283 4.014 4.340 -0.073 0.000 0.204 12 Q C 2.055 178.078 176.000 0.039 0.000 0.982 12 Q CA 1.874 57.718 55.803 0.069 0.000 0.850 12 Q CB -0.236 28.531 28.738 0.048 0.000 0.901 12 Q HN 0.613 nan 8.270 nan 0.000 0.422 13 Q N -0.049 119.758 119.800 0.011 0.000 2.167 13 Q HA -0.084 4.212 4.340 -0.073 0.000 0.202 13 Q C 1.976 177.977 176.000 0.002 0.000 0.970 13 Q CA 0.888 56.691 55.803 -0.000 0.000 0.855 13 Q CB 0.083 28.807 28.738 -0.023 0.000 0.911 13 Q HN 0.444 nan 8.270 nan 0.000 0.438 14 I N -0.068 120.484 120.570 -0.030 0.000 2.333 14 I HA -0.190 3.936 4.170 -0.073 0.000 0.246 14 I C 2.075 178.239 176.117 0.078 0.000 1.106 14 I CA 0.345 61.632 61.300 -0.022 0.000 1.411 14 I CB -0.111 37.782 38.000 -0.178 0.000 1.082 14 I HN 0.194 nan 8.210 nan 0.000 0.420 15 L N 0.682 121.947 121.223 0.070 0.000 2.131 15 L HA -0.165 4.131 4.340 -0.073 0.000 0.210 15 L C 2.382 179.293 176.870 0.069 0.000 1.092 15 L CA 2.066 56.958 54.840 0.087 0.000 0.759 15 L CB -0.945 41.167 42.059 0.089 0.000 0.903 15 L HN 0.136 nan 8.230 nan 0.000 0.435 16 T N -0.344 114.245 114.554 0.057 0.000 2.777 16 T HA -0.136 4.170 4.350 -0.073 0.000 0.266 16 T C 1.931 176.658 174.700 0.047 0.000 1.040 16 T CA 1.792 63.917 62.100 0.043 0.000 1.141 16 T CB -0.232 68.656 68.868 0.034 0.000 0.868 16 T HN 0.308 nan 8.240 nan 0.000 0.444 17 L N 0.594 121.863 121.223 0.077 0.000 2.093 17 L HA -0.055 4.241 4.340 -0.073 0.000 0.208 17 L C 2.858 179.759 176.870 0.053 0.000 1.085 17 L CA 0.828 55.722 54.840 0.090 0.000 0.755 17 L CB -0.660 41.511 42.059 0.186 0.000 0.904 17 L HN 0.255 nan 8.230 nan 0.000 0.435 18 S N 0.111 115.866 115.700 0.092 0.000 2.359 18 S HA -0.269 4.157 4.470 -0.073 0.000 0.223 18 S C 1.872 176.464 174.600 -0.013 0.000 1.039 18 S CA 2.010 60.223 58.200 0.021 0.000 1.042 18 S CB -0.126 63.131 63.200 0.094 0.000 0.915 18 S HN 0.461 nan 8.310 nan 0.000 0.439 19 E N 0.423 120.629 120.200 0.009 0.000 2.051 19 E HA -0.091 4.216 4.350 -0.073 0.000 0.192 19 E C 1.222 177.808 176.600 -0.023 0.000 0.991 19 E CA 0.696 57.093 56.400 -0.004 0.000 0.799 19 E CB -0.091 29.613 29.700 0.007 0.000 0.748 19 E HN 0.522 nan 8.360 nan 0.000 0.449 23 V N 0.584 120.449 119.914 -0.081 0.000 2.535 23 V HA -0.049 4.027 4.120 -0.073 0.000 0.246 23 V C 2.213 178.221 176.094 -0.143 0.000 1.045 23 V CA 1.951 64.195 62.300 -0.093 0.000 1.058 23 V CB -0.074 31.708 31.823 -0.068 0.000 0.689 23 V HN 0.405 nan 8.190 nan 0.000 0.461 24 L N 0.458 121.588 121.223 -0.154 0.000 2.042 24 L HA -0.153 4.143 4.340 -0.073 0.000 0.210 24 L C 2.817 179.461 176.870 -0.376 0.000 1.076 24 L CA 1.930 56.641 54.840 -0.215 0.000 0.749 24 L CB -0.870 41.086 42.059 -0.172 0.000 0.893 24 L HN 0.460 nan 8.230 nan 0.000 0.432 25 A N -0.770 121.823 122.820 -0.378 0.000 1.897 25 A HA -0.171 4.105 4.320 -0.073 0.000 0.215 25 A C 2.317 179.597 177.584 -0.507 0.000 1.181 25 A CA 2.032 53.688 52.037 -0.636 0.000 0.620 25 A CB -0.866 17.995 19.000 -0.230 0.000 0.821 25 A HN 0.363 nan 8.150 nan 0.000 0.443 26 T N 0.489 114.898 114.554 -0.242 0.000 2.721 26 T HA -0.181 4.126 4.350 -0.073 0.000 0.268 26 T C 1.427 176.024 174.700 -0.171 0.000 1.038 26 T CA 1.901 63.916 62.100 -0.143 0.000 1.145 26 T CB -0.286 68.528 68.868 -0.091 0.000 0.858 26 T HN 0.693 nan 8.240 nan 0.000 0.459 27 E N -0.281 119.775 120.200 -0.240 0.000 2.479 27 E HA 0.293 4.599 4.350 -0.073 0.000 0.193 27 E C 1.463 177.882 176.600 -0.302 0.000 1.049 27 E CA 0.232 56.508 56.400 -0.208 0.000 0.870 27 E CB 0.293 29.893 29.700 -0.167 0.000 0.944 27 E HN 0.514 nan 8.360 nan 0.000 0.492 28 G N 2.638 111.084 108.800 -0.589 0.000 2.143 28 G HA2 -0.270 3.646 3.960 -0.073 0.000 0.249 28 G HA3 -0.270 3.646 3.960 -0.073 0.000 0.249 28 G C 0.283 174.502 174.900 -1.135 0.000 0.981 28 G CA 0.102 44.649 45.100 -0.922 0.000 0.665 28 G HN 0.208 nan 8.290 nan 0.000 0.528 29 N N 0.632 118.867 118.700 -0.776 0.000 2.971 29 N HA 0.212 4.908 4.740 -0.073 0.000 0.294 29 N C 1.025 176.278 175.510 -0.428 0.000 1.210 29 N CA -0.634 52.145 53.050 -0.451 0.000 1.157 29 N CB -0.556 37.777 38.487 -0.258 0.000 1.450 29 N HN 0.526 nan 8.380 nan 0.000 0.527 30 W N 0.252 121.541 121.300 -0.017 0.000 2.982 30 W HA 0.047 4.663 4.660 -0.074 0.000 0.239 30 W C 0.806 177.315 176.519 -0.017 0.000 1.303 30 W CA -0.454 56.879 57.345 -0.020 0.000 1.448 30 W CB 0.229 29.678 29.460 -0.018 0.000 1.133 30 W HN 0.300 nan 8.180 nan 0.000 0.698 31 D N 0.254 120.708 120.400 0.089 0.000 2.414 31 D HA -0.001 4.596 4.640 -0.073 0.000 0.237 31 D C 2.265 178.578 176.300 0.022 0.000 0.975 31 D CA 1.220 55.256 54.000 0.061 0.000 0.917 31 D CB -0.887 39.938 40.800 0.041 0.000 1.061 31 D HN -0.005 nan 8.370 nan 0.000 0.480 32 A N 0.153 122.963 122.820 -0.018 0.000 2.259 32 A HA -0.029 4.247 4.320 -0.073 0.000 0.212 32 A C 1.783 179.356 177.584 -0.020 0.000 1.178 32 A CA 0.702 52.724 52.037 -0.025 0.000 0.734 32 A CB -0.455 18.515 19.000 -0.050 0.000 0.774 32 A HN 0.145 nan 8.150 nan 0.000 0.481 33 L N -1.241 119.979 121.223 -0.004 0.000 2.202 33 L HA 0.023 4.319 4.340 -0.073 0.000 0.205 33 L C 2.282 179.165 176.870 0.022 0.000 1.083 33 L CA 1.117 55.960 54.840 0.004 0.000 0.790 33 L CB -0.027 42.061 42.059 0.048 0.000 0.942 33 L HN 0.171 nan 8.230 nan 0.000 0.452 34 V N -0.739 119.199 119.914 0.040 0.000 2.970 34 V HA -0.192 3.884 4.120 -0.073 0.000 0.260 34 V C 1.962 178.075 176.094 0.031 0.000 1.100 34 V CA 1.550 63.874 62.300 0.040 0.000 1.122 34 V CB -0.498 31.352 31.823 0.045 0.000 0.721 34 V HN 0.423 nan 8.190 nan 0.000 0.483 35 D N 0.123 120.538 120.400 0.024 0.000 2.162 35 D HA -0.029 4.567 4.640 -0.073 0.000 0.205 35 D C 2.050 178.367 176.300 0.028 0.000 0.964 35 D CA 0.796 54.810 54.000 0.023 0.000 0.847 35 D CB -0.052 40.758 40.800 0.017 0.000 0.988 35 D HN 0.284 nan 8.370 nan 0.000 0.480 36 L N 0.585 121.820 121.223 0.020 0.000 2.187 36 L HA -0.105 4.191 4.340 -0.073 0.000 0.213 36 L C 1.347 178.252 176.870 0.057 0.000 1.100 36 L CA 0.777 55.633 54.840 0.027 0.000 0.765 36 L CB -0.486 41.572 42.059 -0.002 0.000 0.904 36 L HN 0.142 nan 8.230 nan 0.000 0.437 40 Y N 3.000 123.291 120.300 -0.014 0.000 2.163 40 Y HA 0.055 4.565 4.550 -0.067 0.000 0.288 40 Y C 1.943 177.825 175.900 -0.029 0.000 1.136 40 Y CA 1.196 59.282 58.100 -0.023 0.000 1.147 40 Y CB -0.323 38.129 38.460 -0.015 0.000 0.987 40 Y HN 0.090 nan 8.280 nan 0.000 0.509 41 L N 0.724 121.964 121.223 0.029 0.000 2.083 41 L HA -0.197 4.099 4.340 -0.073 0.000 0.209 41 L C 2.049 178.843 176.870 -0.127 0.000 1.083 41 L CA 1.697 56.485 54.840 -0.087 0.000 0.752 41 L CB -1.158 40.923 42.059 0.036 0.000 0.899 41 L HN 0.220 nan 8.230 nan 0.000 0.433 42 K N -0.771 119.587 120.400 -0.070 0.000 2.305 42 K HA 0.168 4.445 4.320 -0.073 0.000 0.199 42 K C 2.071 178.617 176.600 -0.089 0.000 1.047 42 K CA 0.924 57.174 56.287 -0.061 0.000 0.976 42 K CB -0.507 31.980 32.500 -0.022 0.000 0.765 42 K HN 0.207 nan 8.250 nan 0.000 0.474 43 A N 0.922 123.667 122.820 -0.124 0.000 1.898 43 A HA -0.094 4.183 4.320 -0.073 0.000 0.216 43 A C 2.390 179.838 177.584 -0.227 0.000 1.181 43 A CA 1.408 53.352 52.037 -0.156 0.000 0.620 43 A CB -0.619 18.285 19.000 -0.159 0.000 0.819 43 A HN 0.025 nan 8.150 nan 0.000 0.442 44 V N 0.163 119.888 119.914 -0.315 0.000 2.295 44 V HA -0.285 3.791 4.120 -0.073 0.000 0.246 44 V C 2.539 178.514 176.094 -0.198 0.000 1.049 44 V CA 2.351 64.454 62.300 -0.328 0.000 1.024 44 V CB -0.740 30.831 31.823 -0.421 0.000 0.648 44 V HN 0.794 nan 8.190 nan 0.000 0.447 45 E N -0.149 119.963 120.200 -0.146 0.000 2.085 45 E HA -0.259 4.047 4.350 -0.073 0.000 0.194 45 E C 2.384 178.944 176.600 -0.067 0.000 0.994 45 E CA 1.614 57.963 56.400 -0.086 0.000 0.801 45 E CB -0.204 29.460 29.700 -0.059 0.000 0.743 45 E HN 0.513 nan 8.360 nan 0.000 0.453 46 S N -1.074 114.583 115.700 -0.072 0.000 2.406 46 S HA -0.083 4.343 4.470 -0.073 0.000 0.228 46 S C 1.825 176.402 174.600 -0.039 0.000 1.020 46 S CA 1.525 59.706 58.200 -0.033 0.000 0.965 46 S CB -0.192 62.993 63.200 -0.024 0.000 0.798 46 S HN 0.377 nan 8.310 nan 0.000 0.488 47 T N 1.671 116.157 114.554 -0.112 0.000 2.851 47 T HA 0.165 4.472 4.350 -0.073 0.000 0.262 47 T C 2.109 176.771 174.700 -0.063 0.000 1.043 47 T CA 1.007 63.030 62.100 -0.129 0.000 1.140 47 T CB -0.568 68.135 68.868 -0.275 0.000 0.872 47 T HN 0.450 nan 8.240 nan 0.000 0.446 48 A N 2.520 125.296 122.820 -0.073 0.000 1.933 48 A HA -0.151 4.125 4.320 -0.073 0.000 0.218 48 A C 2.217 179.799 177.584 -0.004 0.000 1.175 48 A CA 1.313 53.328 52.037 -0.036 0.000 0.628 48 A CB -0.622 18.349 19.000 -0.047 0.000 0.814 48 A HN 0.351 nan 8.150 nan 0.000 0.444 49 N N 0.098 118.799 118.700 0.001 0.000 2.364 49 N HA -0.075 4.621 4.740 -0.073 0.000 0.183 49 N C 1.561 177.097 175.510 0.044 0.000 1.022 49 N CA 1.027 54.089 53.050 0.020 0.000 0.883 49 N CB -0.389 38.111 38.487 0.022 0.000 0.965 49 N HN 0.606 nan 8.380 nan 0.000 0.438 50 I N 0.535 121.145 120.570 0.066 0.000 2.118 50 I HA -0.296 3.830 4.170 -0.073 0.000 0.241 50 I C 1.971 178.129 176.117 0.068 0.000 1.070 50 I CA 1.254 62.614 61.300 0.099 0.000 1.327 50 I CB -0.523 37.552 38.000 0.124 0.000 1.034 50 I HN 0.101 nan 8.210 nan 0.000 0.405 51 T N 0.972 115.558 114.554 0.054 0.000 2.857 51 T HA -0.012 4.294 4.350 -0.073 0.000 0.266 51 T C 1.875 176.594 174.700 0.031 0.000 1.048 51 T CA 1.056 63.182 62.100 0.043 0.000 1.139 51 T CB -0.136 68.756 68.868 0.040 0.000 0.874 51 T HN 0.209 nan 8.240 nan 0.000 0.455 52 I N 1.062 121.647 120.570 0.025 0.000 2.113 52 I HA -0.155 3.971 4.170 -0.073 0.000 0.238 52 I C 2.601 178.728 176.117 0.017 0.000 1.070 52 I CA 1.043 62.353 61.300 0.017 0.000 1.332 52 I CB -0.512 37.495 38.000 0.012 0.000 1.044 52 I HN 0.138 nan 8.210 nan 0.000 0.402 53 S N -0.004 115.708 115.700 0.019 0.000 2.440 53 S HA -0.176 4.250 4.470 -0.073 0.000 0.238 53 S C 1.975 176.584 174.600 0.015 0.000 1.010 53 S CA 1.527 59.736 58.200 0.015 0.000 0.972 53 S CB -0.303 62.906 63.200 0.014 0.000 0.774 53 S HN 0.425 nan 8.310 nan 0.000 0.501 54 S N -0.106 115.607 115.700 0.022 0.000 2.603 54 S HA 0.069 4.495 4.470 -0.073 0.000 0.220 54 S C 0.679 175.289 174.600 0.017 0.000 0.967 54 S CA -0.339 57.874 58.200 0.021 0.000 0.920 54 S CB -0.495 62.724 63.200 0.032 0.000 0.773 54 S HN 0.622 nan 8.310 nan 0.000 0.529 55 C N 2.543 121.852 119.300 0.015 0.000 2.435 55 C HA 0.571 4.987 4.460 -0.073 0.000 0.375 55 C C 2.168 177.163 174.990 0.009 0.000 1.281 55 C CA 0.040 59.065 59.018 0.012 0.000 1.963 55 C CB 0.261 28.008 27.740 0.012 0.000 2.490 55 C HN 0.618 nan 8.230 nan 0.000 0.557 56 S N 3.555 119.260 115.700 0.008 0.000 2.461 56 S HA -0.043 4.384 4.470 -0.073 0.000 0.228 56 S C 0.936 175.539 174.600 0.005 0.000 1.005 56 S CA 0.886 59.090 58.200 0.006 0.000 0.942 56 S CB -0.299 62.905 63.200 0.006 0.000 0.776 56 S HN 0.953 nan 8.310 nan 0.000 0.514 57 S N 1.423 117.127 115.700 0.005 0.000 2.505 57 S HA 0.428 4.855 4.470 -0.073 0.000 0.276 57 S C 0.118 174.720 174.600 0.004 0.000 1.274 57 S CA -0.812 57.391 58.200 0.004 0.000 1.053 57 S CB -0.225 62.977 63.200 0.005 0.000 0.919 57 S HN 0.447 nan 8.310 nan 0.000 0.490 61 Q N 0.448 120.251 119.800 0.005 0.000 2.133 61 Q HA -0.237 4.060 4.340 -0.073 0.000 0.208 61 Q C 1.031 177.034 176.000 0.003 0.000 0.991 61 Q CA 2.245 58.050 55.803 0.005 0.000 0.867 61 Q CB -0.115 28.626 28.738 0.004 0.000 0.911 61 Q HN 0.593 nan 8.270 nan 0.000 0.417 62 D N 0.564 120.965 120.400 0.003 0.000 2.088 62 D HA -0.175 4.421 4.640 -0.073 0.000 0.191 62 D C 1.880 178.181 176.300 0.002 0.000 0.992 62 D CA 0.849 54.850 54.000 0.002 0.000 0.831 62 D CB -0.433 40.368 40.800 0.002 0.000 0.973 62 D HN 0.103 nan 8.370 nan 0.000 0.447 63 L N 0.762 121.986 121.223 0.002 0.000 2.081 63 L HA -0.171 4.125 4.340 -0.073 0.000 0.212 63 L C 2.189 179.060 176.870 0.002 0.000 1.080 63 L CA 1.492 56.333 54.840 0.002 0.000 0.754 63 L CB -0.545 41.515 42.059 0.003 0.000 0.893 63 L HN 0.063 nan 8.230 nan 0.000 0.433 64 L N -1.519 119.706 121.223 0.003 0.000 2.179 64 L HA -0.066 4.230 4.340 -0.073 0.000 0.208 64 L C 2.669 179.539 176.870 0.001 0.000 1.096 64 L CA 0.610 55.452 54.840 0.002 0.000 0.779 64 L CB -0.501 41.560 42.059 0.004 0.000 0.922 64 L HN 0.178 nan 8.230 nan 0.000 0.443 65 R N 0.319 120.819 120.500 0.001 0.000 2.092 65 R HA -0.141 4.155 4.340 -0.073 0.000 0.231 65 R C 2.082 178.381 176.300 -0.001 0.000 1.119 65 R CA 1.178 57.278 56.100 -0.000 0.000 0.970 65 R CB -0.245 30.055 30.300 0.000 0.000 0.864 65 R HN 0.480 nan 8.270 nan 0.000 0.440 66 E N 0.882 121.082 120.200 0.000 0.000 2.038 66 E HA -0.203 4.103 4.350 -0.073 0.000 0.195 66 E C 1.967 178.567 176.600 0.000 0.000 1.000 66 E CA 1.336 57.736 56.400 0.000 0.000 0.803 66 E CB -0.002 29.698 29.700 0.001 0.000 0.750 66 E HN 0.298 nan 8.360 nan 0.000 0.448 67 K N 0.450 120.851 120.400 0.000 0.000 2.057 67 K HA -0.138 4.138 4.320 -0.073 0.000 0.206 67 K C 2.270 178.869 176.600 -0.001 0.000 1.050 67 K CA 0.714 57.001 56.287 0.000 0.000 0.935 67 K CB -0.183 32.318 32.500 0.001 0.000 0.715 67 K HN 0.025 nan 8.250 nan 0.000 0.439 68 L N 1.594 122.815 121.223 -0.003 0.000 2.046 68 L HA -0.151 4.145 4.340 -0.073 0.000 0.208 68 L C 2.358 179.223 176.870 -0.008 0.000 1.077 68 L CA 1.609 56.444 54.840 -0.007 0.000 0.747 68 L CB -0.332 41.721 42.059 -0.010 0.000 0.896 68 L HN 0.045 nan 8.230 nan 0.000 0.432 69 R N -0.428 120.069 120.500 -0.005 0.000 2.081 69 R HA -0.152 4.145 4.340 -0.073 0.000 0.235 69 R C 2.099 178.398 176.300 -0.001 0.000 1.131 69 R CA 1.434 57.532 56.100 -0.004 0.000 0.960 69 R CB -0.399 29.900 30.300 -0.002 0.000 0.856 69 R HN 0.543 nan 8.270 nan 0.000 0.436 70 A N 1.165 123.985 122.820 -0.000 0.000 1.873 70 A HA -0.120 4.156 4.320 -0.073 0.000 0.215 70 A C 2.207 179.793 177.584 0.003 0.000 1.186 70 A CA 1.222 53.260 52.037 0.002 0.000 0.616 70 A CB -0.485 18.516 19.000 0.002 0.000 0.823 70 A HN 0.323 nan 8.150 nan 0.000 0.442 71 I N -0.157 120.414 120.570 0.002 0.000 2.151 71 I HA -0.324 3.802 4.170 -0.073 0.000 0.243 71 I C 2.428 178.549 176.117 0.005 0.000 1.080 71 I CA 1.479 62.781 61.300 0.003 0.000 1.339 71 I CB -0.380 37.620 38.000 -0.000 0.000 1.039 71 I HN 0.316 nan 8.210 nan 0.000 0.409 72 L N -0.019 121.205 121.223 0.001 0.000 2.027 72 L HA -0.221 4.075 4.340 -0.073 0.000 0.206 72 L C 2.137 179.014 176.870 0.012 0.000 1.074 72 L CA 1.248 56.090 54.840 0.004 0.000 0.745 72 L CB -0.769 41.286 42.059 -0.005 0.000 0.898 72 L HN 0.242 nan 8.230 nan 0.000 0.433 73 D N -0.129 120.276 120.400 0.008 0.000 2.178 73 D HA -0.143 4.453 4.640 -0.073 0.000 0.201 73 D C 1.962 178.269 176.300 0.011 0.000 0.980 73 D CA 0.835 54.841 54.000 0.010 0.000 0.842 73 D CB -0.274 40.530 40.800 0.007 0.000 0.948 73 D HN 0.273 nan 8.370 nan 0.000 0.472 74 N N 0.795 119.501 118.700 0.011 0.000 2.106 74 N HA -0.112 4.584 4.740 -0.073 0.000 0.188 74 N C 1.654 177.173 175.510 0.016 0.000 1.029 74 N CA 0.611 53.668 53.050 0.011 0.000 0.848 74 N CB -0.210 38.283 38.487 0.009 0.000 1.007 74 N HN 0.193 nan 8.380 nan 0.000 0.423 75 E N 0.851 121.064 120.200 0.021 0.000 2.130 75 E HA -0.136 4.170 4.350 -0.073 0.000 0.196 75 E C 1.974 178.594 176.600 0.032 0.000 0.998 75 E CA 0.552 56.971 56.400 0.032 0.000 0.806 75 E CB -0.111 29.616 29.700 0.046 0.000 0.738 75 E HN 0.270 nan 8.360 nan 0.000 0.459 76 I N 0.838 121.425 120.570 0.030 0.000 2.113 76 I HA -0.248 3.878 4.170 -0.073 0.000 0.238 76 I C 2.497 178.626 176.117 0.019 0.000 1.070 76 I CA 1.230 62.547 61.300 0.028 0.000 1.332 76 I CB -1.222 36.792 38.000 0.023 0.000 1.044 76 I HN 0.104 nan 8.210 nan 0.000 0.402 77 E N 1.392 121.601 120.200 0.014 0.000 2.038 77 E HA -0.202 4.105 4.350 -0.073 0.000 0.195 77 E C 2.203 178.807 176.600 0.007 0.000 1.000 77 E CA 1.478 57.884 56.400 0.009 0.000 0.803 77 E CB -0.383 29.321 29.700 0.007 0.000 0.750 77 E HN 0.445 nan 8.360 nan 0.000 0.448 78 I N 0.387 120.962 120.570 0.008 0.000 2.118 78 I HA -0.363 3.763 4.170 -0.073 0.000 0.241 78 I C 2.333 178.451 176.117 0.003 0.000 1.070 78 I CA 1.693 62.996 61.300 0.005 0.000 1.327 78 I CB -0.290 37.714 38.000 0.007 0.000 1.034 78 I HN 0.118 nan 8.210 nan 0.000 0.405 79 K N 0.139 120.545 120.400 0.010 0.000 2.063 79 K HA -0.236 4.041 4.320 -0.073 0.000 0.208 79 K C 2.227 178.830 176.600 0.005 0.000 1.048 79 K CA 1.305 57.597 56.287 0.009 0.000 0.928 79 K CB -0.311 32.203 32.500 0.022 0.000 0.713 79 K HN 0.264 nan 8.250 nan 0.000 0.442 80 R N 0.987 121.492 120.500 0.008 0.000 2.083 80 R HA -0.187 4.109 4.340 -0.073 0.000 0.237 80 R C 2.084 178.382 176.300 -0.003 0.000 1.137 80 R CA 1.298 57.401 56.100 0.005 0.000 0.951 80 R CB -0.208 30.096 30.300 0.007 0.000 0.851 80 R HN 0.052 nan 8.270 nan 0.000 0.434 81 L N 0.903 122.122 121.223 -0.006 0.000 1.989 81 L HA -0.196 4.100 4.340 -0.073 0.000 0.211 81 L C 2.400 179.257 176.870 -0.022 0.000 1.071 81 L CA 1.538 56.371 54.840 -0.012 0.000 0.749 81 L CB -1.149 40.904 42.059 -0.011 0.000 0.890 81 L HN 0.219 nan 8.230 nan 0.000 0.431 82 L N -1.060 120.146 121.223 -0.027 0.000 2.013 82 L HA -0.249 4.047 4.340 -0.073 0.000 0.212 82 L C 2.616 179.453 176.870 -0.054 0.000 1.073 82 L CA 1.578 56.390 54.840 -0.047 0.000 0.753 82 L CB -1.058 40.969 42.059 -0.053 0.000 0.890 82 L HN 0.318 nan 8.230 nan 0.000 0.432 83 Q N -0.641 119.137 119.800 -0.036 0.000 2.197 83 Q HA -0.226 4.070 4.340 -0.073 0.000 0.207 83 Q C 2.083 178.066 176.000 -0.029 0.000 0.984 83 Q CA 1.597 57.382 55.803 -0.029 0.000 0.869 83 Q CB -0.440 28.296 28.738 -0.003 0.000 0.906 83 Q HN 0.364 nan 8.270 nan 0.000 0.426 84 L N 0.435 121.644 121.223 -0.024 0.000 2.027 84 L HA -0.089 4.207 4.340 -0.073 0.000 0.206 84 L C 2.427 179.280 176.870 -0.029 0.000 1.074 84 L CA 2.291 57.119 54.840 -0.020 0.000 0.745 84 L CB -0.716 41.334 42.059 -0.015 0.000 0.898 84 L HN 0.383 nan 8.230 nan 0.000 0.433 85 R N -0.907 119.570 120.500 -0.039 0.000 2.073 85 R HA -0.148 4.148 4.340 -0.073 0.000 0.229 85 R C 2.227 178.490 176.300 -0.061 0.000 1.120 85 R CA 1.539 57.611 56.100 -0.046 0.000 0.967 85 R CB -0.814 29.457 30.300 -0.049 0.000 0.862 85 R HN 0.318 nan 8.270 nan 0.000 0.436 86 L N 2.230 123.403 121.223 -0.082 0.000 1.990 86 L HA -0.197 4.099 4.340 -0.073 0.000 0.213 86 L C 1.325 178.148 176.870 -0.078 0.000 1.072 86 L CA 2.132 56.903 54.840 -0.115 0.000 0.755 86 L CB -0.649 41.312 42.059 -0.164 0.000 0.889 86 L HN 0.213 nan 8.230 nan 0.000 0.432 87 D N -1.055 119.316 120.400 -0.049 0.000 2.144 87 D HA -0.203 4.394 4.640 -0.073 0.000 0.199 87 D C 2.240 178.527 176.300 -0.023 0.000 0.984 87 D CA 1.132 55.118 54.000 -0.025 0.000 0.834 87 D CB -0.135 40.658 40.800 -0.011 0.000 0.955 87 D HN 0.230 nan 8.370 nan 0.000 0.465 88 R N 0.535 121.018 120.500 -0.028 0.000 2.082 88 R HA -0.103 4.193 4.340 -0.073 0.000 0.228 88 R C 2.174 178.459 176.300 -0.026 0.000 1.140 88 R CA 1.058 57.144 56.100 -0.023 0.000 0.920 88 R CB -0.951 29.334 30.300 -0.024 0.000 0.828 88 R HN 0.046 nan 8.270 nan 0.000 0.430 89 L N 0.491 121.693 121.223 -0.036 0.000 1.997 89 L HA -0.249 4.047 4.340 -0.073 0.000 0.216 89 L C 2.575 179.428 176.870 -0.030 0.000 1.074 89 L CA 2.348 57.166 54.840 -0.036 0.000 0.763 89 L CB -1.233 40.794 42.059 -0.052 0.000 0.890 89 L HN 0.337 nan 8.230 nan 0.000 0.434 90 S N -0.644 115.036 115.700 -0.033 0.000 2.392 90 S HA -0.300 4.126 4.470 -0.073 0.000 0.225 90 S C 1.791 176.387 174.600 -0.007 0.000 1.041 90 S CA 1.868 60.057 58.200 -0.018 0.000 1.100 90 S CB -0.467 62.725 63.200 -0.013 0.000 1.029 90 S HN 0.504 nan 8.310 nan 0.000 0.424 91 D N 0.756 121.152 120.400 -0.006 0.000 2.248 91 D HA -0.151 4.445 4.640 -0.073 0.000 0.189 91 D C 1.871 178.170 176.300 -0.003 0.000 1.011 91 D CA 1.441 55.439 54.000 -0.002 0.000 0.868 91 D CB -0.626 40.171 40.800 -0.004 0.000 0.931 91 D HN 0.280 nan 8.370 nan 0.000 0.449 92 L N 0.063 121.282 121.223 -0.007 0.000 2.046 92 L HA -0.061 4.236 4.340 -0.073 0.000 0.208 92 L C 1.266 178.133 176.870 -0.005 0.000 1.077 92 L CA 0.821 55.657 54.840 -0.007 0.000 0.747 92 L CB -0.660 41.393 42.059 -0.010 0.000 0.896 92 L HN -0.091 nan 8.230 nan 0.000 0.432 93 V N 0.000 119.911 119.914 -0.005 0.000 2.409 93 V HA 0.000 4.076 4.120 -0.073 0.000 0.244 93 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 93 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 93 V HN 0.000 nan 8.190 nan 0.000 0.556