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 2uuc_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.298 176.300 -0.003 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 N N 0.724 119.421 118.700 -0.005 0.000 2.729 9 N HA -0.160 4.580 4.740 -0.000 0.000 0.259 9 N C -1.524 173.985 175.510 -0.001 0.000 1.119 9 N CA 0.097 53.145 53.050 -0.004 0.000 0.679 9 N CB -0.413 38.072 38.487 -0.004 0.000 0.892 9 N HN 0.369 nan 8.380 nan 0.000 0.558 10 L N 1.566 122.789 121.223 -0.000 0.000 2.328 10 L HA 0.477 4.817 4.340 -0.000 0.000 0.280 10 L C 1.134 178.008 176.870 0.006 0.000 1.111 10 L CA 0.302 55.144 54.840 0.003 0.000 0.909 10 L CB -0.054 42.008 42.059 0.005 0.000 1.277 10 L HN 0.353 nan 8.230 nan 0.000 0.433 11 S N 3.299 119.003 115.700 0.006 0.000 2.453 11 S HA -0.232 4.238 4.470 -0.000 0.000 0.250 11 S C 1.364 175.973 174.600 0.014 0.000 1.044 11 S CA 1.545 59.750 58.200 0.008 0.000 1.010 11 S CB -0.323 62.882 63.200 0.007 0.000 0.793 11 S HN 0.857 nan 8.310 nan 0.000 0.493 12 A N 0.767 123.596 122.820 0.015 0.000 3.033 12 A HA 0.389 4.709 4.320 -0.000 0.000 0.250 12 A C 0.749 178.353 177.584 0.032 0.000 1.633 12 A CA -0.238 51.811 52.037 0.021 0.000 1.290 12 A CB -0.598 18.413 19.000 0.017 0.000 1.048 12 A HN 0.389 nan 8.150 nan 0.000 0.648 13 L N -2.401 118.845 121.223 0.037 0.000 2.858 13 L HA 0.364 4.704 4.340 -0.000 0.000 0.251 13 L C 1.475 178.393 176.870 0.080 0.000 1.149 13 L CA 0.439 55.314 54.840 0.058 0.000 0.955 13 L CB -0.778 41.294 42.059 0.021 0.000 1.289 13 L HN 0.358 nan 8.230 nan 0.000 0.542 14 K N 0.538 120.970 120.400 0.053 0.000 2.211 14 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 14 K C 1.987 178.618 176.600 0.053 0.000 1.050 14 K CA 0.656 56.970 56.287 0.046 0.000 0.945 14 K CB 0.133 32.651 32.500 0.028 0.000 0.732 14 K HN 0.179 nan 8.250 nan 0.000 0.451 15 R N 0.201 120.733 120.500 0.053 0.000 2.096 15 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 15 R C 2.272 178.595 176.300 0.039 0.000 1.127 15 R CA 1.157 57.279 56.100 0.036 0.000 0.968 15 R CB -0.803 29.515 30.300 0.031 0.000 0.861 15 R HN 0.482 nan 8.270 nan 0.000 0.440 16 H N 1.368 120.439 119.070 0.002 0.000 2.270 16 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 16 H C 1.899 177.229 175.328 0.002 0.000 1.077 16 H CA 1.803 57.852 56.048 0.002 0.000 1.294 16 H CB 0.195 29.958 29.762 0.002 0.000 1.371 16 H HN 0.066 nan 8.280 nan 0.000 0.491 17 R N 0.295 120.908 120.500 0.190 0.000 2.136 17 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 17 R C 2.699 179.016 176.300 0.028 0.000 1.131 17 R CA 2.397 58.566 56.100 0.115 0.000 0.937 17 R CB -0.393 29.951 30.300 0.074 0.000 0.863 17 R HN 0.581 nan 8.270 nan 0.000 0.435 18 Q N 0.276 120.082 119.800 0.010 0.000 2.045 18 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 18 Q C 2.375 178.350 176.000 -0.042 0.000 0.991 18 Q CA 2.041 57.837 55.803 -0.011 0.000 0.851 18 Q CB -0.376 28.358 28.738 -0.006 0.000 0.911 18 Q HN 0.469 nan 8.270 nan 0.000 0.418 19 S N 1.370 117.019 115.700 -0.085 0.000 2.372 19 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 19 S C 2.034 176.568 174.600 -0.110 0.000 1.044 19 S CA 1.373 59.502 58.200 -0.119 0.000 1.050 19 S CB -0.807 62.269 63.200 -0.208 0.000 0.901 19 S HN 0.336 nan 8.310 nan 0.000 0.447 20 L N 1.041 122.190 121.223 -0.124 0.000 2.042 20 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 20 L C 2.890 179.742 176.870 -0.029 0.000 1.076 20 L CA 1.919 56.721 54.840 -0.065 0.000 0.749 20 L CB -0.657 41.394 42.059 -0.012 0.000 0.893 20 L HN 0.394 nan 8.230 nan 0.000 0.432 21 K N -0.068 120.320 120.400 -0.020 0.000 2.057 21 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 21 K C 2.261 178.851 176.600 -0.016 0.000 1.050 21 K CA 1.156 57.436 56.287 -0.011 0.000 0.935 21 K CB -0.142 32.355 32.500 -0.005 0.000 0.715 21 K HN 0.263 nan 8.250 nan 0.000 0.439 22 R N 0.735 121.221 120.500 -0.023 0.000 2.070 22 R HA -0.125 4.215 4.340 -0.000 0.000 0.233 22 R C 2.455 178.741 176.300 -0.023 0.000 1.137 22 R CA 1.518 57.605 56.100 -0.022 0.000 0.945 22 R CB -0.358 29.927 30.300 -0.025 0.000 0.845 22 R HN 0.172 nan 8.270 nan 0.000 0.430 23 R N 0.857 121.338 120.500 -0.032 0.000 2.185 23 R HA -0.198 4.142 4.340 -0.000 0.000 0.247 23 R C 1.977 178.266 176.300 -0.019 0.000 1.159 23 R CA 1.374 57.457 56.100 -0.029 0.000 0.988 23 R CB -0.199 30.078 30.300 -0.039 0.000 0.871 23 R HN 0.140 nan 8.270 nan 0.000 0.458 24 L N 0.756 121.969 121.223 -0.016 0.000 2.068 24 L HA -0.003 4.337 4.340 -0.000 0.000 0.204 24 L C 2.320 179.184 176.870 -0.010 0.000 1.076 24 L CA 1.536 56.369 54.840 -0.010 0.000 0.753 24 L CB -0.414 41.640 42.059 -0.007 0.000 0.910 24 L HN 0.075 nan 8.230 nan 0.000 0.439 25 R N -0.431 120.061 120.500 -0.012 0.000 2.094 25 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 25 R C 2.070 178.362 176.300 -0.014 0.000 1.137 25 R CA 1.644 57.736 56.100 -0.013 0.000 0.943 25 R CB -0.642 29.650 30.300 -0.014 0.000 0.850 25 R HN 0.472 nan 8.270 nan 0.000 0.433 26 N N 1.015 119.706 118.700 -0.014 0.000 2.007 26 N HA -0.239 4.501 4.740 -0.000 0.000 0.197 26 N C 1.640 177.143 175.510 -0.012 0.000 1.050 26 N CA 1.371 54.413 53.050 -0.014 0.000 0.856 26 N CB -0.446 38.034 38.487 -0.012 0.000 1.050 26 N HN 0.226 nan 8.380 nan 0.000 0.423 27 K N 0.845 121.239 120.400 -0.010 0.000 2.127 27 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 27 K C 1.915 178.511 176.600 -0.007 0.000 1.050 27 K CA 1.885 58.167 56.287 -0.008 0.000 0.929 27 K CB -0.177 32.319 32.500 -0.007 0.000 0.715 27 K HN 0.190 nan 8.250 nan 0.000 0.457 28 A N 1.128 123.943 122.820 -0.008 0.000 1.855 28 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 28 A C 1.915 179.493 177.584 -0.009 0.000 1.191 28 A CA 1.818 53.850 52.037 -0.008 0.000 0.613 28 A CB -0.427 18.568 19.000 -0.008 0.000 0.829 28 A HN 0.390 nan 8.150 nan 0.000 0.442 29 K N -0.010 120.383 120.400 -0.012 0.000 2.113 29 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 29 K C 2.052 178.645 176.600 -0.012 0.000 1.047 29 K CA 1.501 57.780 56.287 -0.015 0.000 0.928 29 K CB -0.158 32.330 32.500 -0.020 0.000 0.716 29 K HN 0.313 nan 8.250 nan 0.000 0.446 30 K N 0.795 121.189 120.400 -0.011 0.000 1.985 30 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 30 K C 2.376 178.972 176.600 -0.006 0.000 1.047 30 K CA 1.471 57.754 56.287 -0.008 0.000 0.932 30 K CB -0.419 32.077 32.500 -0.006 0.000 0.716 30 K HN 0.043 nan 8.250 nan 0.000 0.439 31 S N 1.662 117.359 115.700 -0.006 0.000 2.378 31 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 31 S C 2.220 176.817 174.600 -0.005 0.000 1.052 31 S CA 1.660 59.858 58.200 -0.005 0.000 1.084 31 S CB -0.594 62.604 63.200 -0.004 0.000 0.950 31 S HN 0.485 nan 8.310 nan 0.000 0.440 32 A N 1.938 124.754 122.820 -0.006 0.000 1.859 32 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 32 A C 2.111 179.692 177.584 -0.006 0.000 1.209 32 A CA 1.960 53.994 52.037 -0.006 0.000 0.639 32 A CB -1.143 17.852 19.000 -0.008 0.000 0.835 32 A HN 0.477 nan 8.150 nan 0.000 0.450 33 I N -0.371 120.195 120.570 -0.007 0.000 2.091 33 I HA -0.413 3.757 4.170 -0.000 0.000 0.240 33 I C 2.574 178.688 176.117 -0.004 0.000 1.046 33 I CA 2.340 63.637 61.300 -0.006 0.000 1.306 33 I CB -0.556 37.440 38.000 -0.007 0.000 1.018 33 I HN 0.391 nan 8.210 nan 0.000 0.404 34 K N 0.306 120.703 120.400 -0.004 0.000 1.987 34 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 34 K C 2.072 178.670 176.600 -0.002 0.000 1.051 34 K CA 2.343 58.629 56.287 -0.003 0.000 0.942 34 K CB -0.758 31.740 32.500 -0.002 0.000 0.722 34 K HN 0.307 nan 8.250 nan 0.000 0.444 35 T N 2.227 116.780 114.554 -0.003 0.000 2.649 35 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 35 T C 1.890 176.588 174.700 -0.002 0.000 1.036 35 T CA 1.536 63.634 62.100 -0.002 0.000 1.157 35 T CB -0.304 68.562 68.868 -0.003 0.000 0.861 35 T HN 0.136 nan 8.240 nan 0.000 0.445 36 L N 0.391 121.613 121.223 -0.003 0.000 2.044 36 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 36 L C 2.931 179.799 176.870 -0.002 0.000 1.075 36 L CA 0.946 55.784 54.840 -0.003 0.000 0.747 36 L CB -0.784 41.273 42.059 -0.004 0.000 0.903 36 L HN 0.218 nan 8.230 nan 0.000 0.435 37 S N 0.390 116.088 115.700 -0.002 0.000 2.369 37 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 37 S C 1.905 176.505 174.600 -0.001 0.000 1.043 37 S CA 1.767 59.966 58.200 -0.002 0.000 1.074 37 S CB -0.277 62.922 63.200 -0.002 0.000 0.962 37 S HN 0.349 nan 8.310 nan 0.000 0.433 38 K N 1.133 121.532 120.400 -0.001 0.000 1.987 38 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 38 K C 2.275 178.874 176.600 -0.001 0.000 1.051 38 K CA 1.570 57.856 56.287 -0.001 0.000 0.942 38 K CB -0.305 32.194 32.500 -0.001 0.000 0.722 38 K HN 0.237 nan 8.250 nan 0.000 0.444 39 K N 0.736 121.135 120.400 -0.001 0.000 2.052 39 K HA -0.283 4.037 4.320 -0.000 0.000 0.215 39 K C 2.211 178.810 176.600 -0.001 0.000 1.053 39 K CA 1.813 58.099 56.287 -0.001 0.000 0.934 39 K CB -0.287 32.212 32.500 -0.002 0.000 0.717 39 K HN 0.238 nan 8.250 nan 0.000 0.450 40 A N 1.325 124.145 122.820 -0.001 0.000 1.873 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 40 A C 2.160 179.744 177.584 -0.001 0.000 1.193 40 A CA 2.056 54.092 52.037 -0.001 0.000 0.629 40 A CB -0.789 18.210 19.000 -0.001 0.000 0.826 40 A HN 0.416 nan 8.150 nan 0.000 0.447 41 I N -0.983 119.587 120.570 -0.001 0.000 2.091 41 I HA -0.354 3.816 4.170 -0.000 0.000 0.239 41 I C 2.883 179.000 176.117 -0.001 0.000 1.061 41 I CA 1.757 63.056 61.300 -0.001 0.000 1.317 41 I CB -0.522 37.478 38.000 -0.000 0.000 1.031 41 I HN 0.378 nan 8.210 nan 0.000 0.401 42 Q N 0.643 120.443 119.800 -0.001 0.000 2.047 42 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 42 Q C 2.321 178.321 176.000 -0.001 0.000 1.005 42 Q CA 2.049 57.851 55.803 -0.001 0.000 0.866 42 Q CB -0.730 28.007 28.738 -0.001 0.000 0.938 42 Q HN 0.558 nan 8.270 nan 0.000 0.414 43 L N -0.370 120.853 121.223 -0.001 0.000 2.042 43 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 43 L C 2.498 179.368 176.870 -0.001 0.000 1.076 43 L CA 1.243 56.083 54.840 -0.001 0.000 0.749 43 L CB -0.854 41.204 42.059 -0.001 0.000 0.893 43 L HN 0.117 nan 8.230 nan 0.000 0.432 44 A N -0.351 122.469 122.820 -0.001 0.000 1.933 44 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 44 A C 2.303 179.887 177.584 -0.000 0.000 1.175 44 A CA 1.639 53.676 52.037 -0.000 0.000 0.628 44 A CB -0.549 18.451 19.000 -0.000 0.000 0.814 44 A HN 0.482 nan 8.150 nan 0.000 0.444 45 Q N -0.083 119.717 119.800 -0.000 0.000 2.482 45 Q HA -0.025 4.315 4.340 -0.000 0.000 0.209 45 Q C 0.522 176.522 176.000 -0.000 0.000 0.961 45 Q CA 0.942 56.745 55.803 -0.000 0.000 0.945 45 Q CB -0.033 28.705 28.738 -0.000 0.000 1.012 45 Q HN 0.788 nan 8.270 nan 0.000 0.515 46 E N -1.674 118.526 120.200 -0.000 0.000 2.562 46 E HA 0.196 4.546 4.350 -0.000 0.000 0.214 46 E C 0.597 177.197 176.600 -0.000 0.000 0.979 46 E CA 0.307 56.707 56.400 -0.000 0.000 1.002 46 E CB 0.841 30.541 29.700 -0.000 0.000 1.048 46 E HN 0.494 nan 8.360 nan 0.000 0.488 47 G N 2.001 110.801 108.800 -0.000 0.000 2.225 47 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 47 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 47 G C 0.405 175.304 174.900 -0.000 0.000 0.988 47 G CA 0.035 45.135 45.100 -0.000 0.000 0.625 47 G HN 0.071 nan 8.290 nan 0.000 0.527 48 K N 1.865 122.264 120.400 -0.000 0.000 2.081 48 K HA 0.668 4.988 4.320 -0.000 0.000 0.230 48 K C 1.616 178.215 176.600 -0.001 0.000 1.199 48 K CA 0.698 56.985 56.287 -0.001 0.000 1.130 48 K CB 0.135 32.635 32.500 -0.001 0.000 1.386 48 K HN 0.518 nan 8.250 nan 0.000 0.280 49 A N 2.004 124.824 122.820 -0.000 0.000 1.828 49 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 49 A C 2.101 179.684 177.584 -0.001 0.000 1.203 49 A CA 1.637 53.674 52.037 -0.000 0.000 0.614 49 A CB -0.511 18.489 19.000 -0.000 0.000 0.844 49 A HN 0.755 nan 8.150 nan 0.000 0.445 50 E N -0.644 119.556 120.200 -0.001 0.000 2.114 50 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 50 E C 1.967 178.566 176.600 -0.001 0.000 1.008 50 E CA 1.881 58.281 56.400 -0.001 0.000 0.810 50 E CB -0.108 29.591 29.700 -0.001 0.000 0.739 50 E HN 0.660 nan 8.360 nan 0.000 0.456 51 E N -0.009 120.191 120.200 -0.001 0.000 2.046 51 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 51 E C 1.785 178.385 176.600 -0.001 0.000 0.982 51 E CA 1.386 57.785 56.400 -0.001 0.000 0.800 51 E CB -0.311 29.388 29.700 -0.001 0.000 0.756 51 E HN 0.326 nan 8.360 nan 0.000 0.449 52 A N 0.603 123.422 122.820 -0.001 0.000 1.877 52 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 52 A C 2.290 179.873 177.584 -0.001 0.000 1.186 52 A CA 1.516 53.552 52.037 -0.001 0.000 0.620 52 A CB -0.849 18.150 19.000 -0.001 0.000 0.822 52 A HN 0.332 nan 8.150 nan 0.000 0.443 53 L N -0.526 120.696 121.223 -0.001 0.000 1.989 53 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 53 L C 2.600 179.469 176.870 -0.001 0.000 1.071 53 L CA 2.081 56.921 54.840 -0.001 0.000 0.749 53 L CB -0.528 41.531 42.059 -0.001 0.000 0.890 53 L HN 0.481 nan 8.230 nan 0.000 0.431 54 K N 0.731 121.130 120.400 -0.001 0.000 2.032 54 K HA -0.272 4.048 4.320 -0.000 0.000 0.218 54 K C 2.067 178.666 176.600 -0.002 0.000 1.054 54 K CA 2.132 58.418 56.287 -0.002 0.000 0.941 54 K CB -0.285 32.214 32.500 -0.002 0.000 0.720 54 K HN 0.227 nan 8.250 nan 0.000 0.449 55 I N 0.753 121.322 120.570 -0.002 0.000 2.179 55 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 55 I C 2.745 178.860 176.117 -0.002 0.000 1.088 55 I CA 1.303 62.602 61.300 -0.002 0.000 1.357 55 I CB -0.297 37.701 38.000 -0.002 0.000 1.051 55 I HN 0.445 nan 8.210 nan 0.000 0.409 56 M N 0.891 120.490 119.600 -0.002 0.000 2.089 56 M HA -0.327 4.153 4.480 -0.000 0.000 0.257 56 M C 2.463 178.762 176.300 -0.002 0.000 1.071 56 M CA 2.119 57.418 55.300 -0.002 0.000 1.096 56 M CB -0.273 32.326 32.600 -0.001 0.000 1.330 56 M HN 0.093 nan 8.290 nan 0.000 0.403 57 R N 0.421 120.920 120.500 -0.002 0.000 2.103 57 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 57 R C 2.189 178.487 176.300 -0.004 0.000 1.142 57 R CA 1.777 57.875 56.100 -0.003 0.000 0.960 57 R CB -0.511 29.788 30.300 -0.002 0.000 0.858 57 R HN 0.458 nan 8.270 nan 0.000 0.439 58 K N 0.198 120.596 120.400 -0.004 0.000 1.978 58 K HA -0.136 4.184 4.320 -0.000 0.000 0.214 58 K C 2.239 178.836 176.600 -0.006 0.000 1.049 58 K CA 1.571 57.855 56.287 -0.005 0.000 0.939 58 K CB -0.457 32.041 32.500 -0.005 0.000 0.721 58 K HN 0.222 nan 8.250 nan 0.000 0.441 59 A N 1.779 124.596 122.820 -0.005 0.000 1.915 59 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 59 A C 2.141 179.722 177.584 -0.005 0.000 1.198 59 A CA 2.277 54.311 52.037 -0.005 0.000 0.647 59 A CB -0.772 18.226 19.000 -0.004 0.000 0.825 59 A HN 0.534 nan 8.150 nan 0.000 0.456 60 E N -0.581 119.617 120.200 -0.004 0.000 2.013 60 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 60 E C 2.281 178.878 176.600 -0.006 0.000 1.018 60 E CA 1.699 58.097 56.400 -0.004 0.000 0.834 60 E CB -0.330 29.369 29.700 -0.003 0.000 0.770 60 E HN 0.567 nan 8.360 nan 0.000 0.459 61 S N 0.090 115.786 115.700 -0.007 0.000 2.380 61 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 61 S C 2.134 176.726 174.600 -0.013 0.000 1.050 61 S CA 1.781 59.975 58.200 -0.009 0.000 1.100 61 S CB -0.604 62.591 63.200 -0.008 0.000 0.984 61 S HN 0.408 nan 8.310 nan 0.000 0.434 62 L N 0.602 121.818 121.223 -0.012 0.000 2.043 62 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 62 L C 2.343 179.202 176.870 -0.019 0.000 1.075 62 L CA 1.649 56.479 54.840 -0.015 0.000 0.752 62 L CB -0.395 41.657 42.059 -0.012 0.000 0.891 62 L HN 0.461 nan 8.230 nan 0.000 0.432 63 I N -0.824 119.738 120.570 -0.015 0.000 2.090 63 I HA -0.328 3.842 4.170 -0.000 0.000 0.236 63 I C 2.159 178.264 176.117 -0.021 0.000 1.064 63 I CA 1.462 62.753 61.300 -0.014 0.000 1.324 63 I CB -0.528 37.467 38.000 -0.008 0.000 1.044 63 I HN 0.257 nan 8.210 nan 0.000 0.399 64 D N 0.999 121.389 120.400 -0.017 0.000 2.158 64 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 64 D C 2.165 178.443 176.300 -0.038 0.000 0.995 64 D CA 1.450 55.438 54.000 -0.019 0.000 0.846 64 D CB -0.075 40.718 40.800 -0.011 0.000 0.941 64 D HN 0.362 nan 8.370 nan 0.000 0.456 65 K N 0.422 120.799 120.400 -0.039 0.000 2.031 65 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 65 K C 2.182 178.736 176.600 -0.077 0.000 1.049 65 K CA 0.922 57.178 56.287 -0.051 0.000 0.939 65 K CB -0.071 32.407 32.500 -0.037 0.000 0.717 65 K HN -0.018 nan 8.250 nan 0.000 0.438 66 A N 1.361 124.143 122.820 -0.064 0.000 2.024 66 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 66 A C 2.220 179.731 177.584 -0.122 0.000 1.164 66 A CA 1.880 53.873 52.037 -0.073 0.000 0.643 66 A CB -0.583 18.390 19.000 -0.044 0.000 0.806 66 A HN 0.354 nan 8.150 nan 0.000 0.451 67 A N -0.445 122.300 122.820 -0.124 0.000 2.119 67 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 67 A C 1.958 179.245 177.584 -0.494 0.000 1.152 67 A CA 1.139 53.069 52.037 -0.180 0.000 0.708 67 A CB -0.268 18.707 19.000 -0.041 0.000 0.805 67 A HN 0.542 nan 8.150 nan 0.000 0.460 68 K N -0.117 120.071 120.400 -0.353 0.000 2.097 68 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 68 K C 1.358 177.632 176.600 -0.542 0.000 1.049 68 K CA 1.044 57.122 56.287 -0.348 0.000 0.933 68 K CB -0.145 32.265 32.500 -0.150 0.000 0.717 68 K HN 0.449 nan 8.250 nan 0.000 0.442 69 G N -0.269 108.260 108.800 -0.450 0.000 2.857 69 G HA2 0.112 4.072 3.960 -0.000 0.000 0.217 69 G HA3 0.112 4.072 3.960 -0.000 0.000 0.217 69 G C 0.503 175.282 174.900 -0.202 0.000 1.357 69 G CA -0.459 44.484 45.100 -0.261 0.000 1.033 69 G HN -0.011 nan 8.290 nan 0.000 0.571 70 S N -0.336 115.372 115.700 0.013 0.000 2.489 70 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 70 S C 2.452 177.073 174.600 0.036 0.000 0.995 70 S CA 1.316 59.569 58.200 0.088 0.000 0.934 70 S CB -0.298 62.941 63.200 0.065 0.000 0.771 70 S HN 0.614 nan 8.310 nan 0.000 0.522 71 T N 2.759 117.302 114.554 -0.018 0.000 2.531 71 T HA -0.202 4.148 4.350 -0.000 0.000 0.261 71 T C 1.302 176.003 174.700 0.002 0.000 1.141 71 T CA 1.913 64.003 62.100 -0.017 0.000 1.176 71 T CB -0.352 68.494 68.868 -0.038 0.000 0.863 71 T HN 0.598 nan 8.240 nan 0.000 0.424 72 L N -0.755 120.468 121.223 -0.000 0.000 3.483 72 L HA 0.459 4.799 4.340 -0.000 0.000 0.327 72 L C -0.047 176.862 176.870 0.065 0.000 1.318 72 L CA -0.670 54.185 54.840 0.026 0.000 0.979 72 L CB 0.100 42.163 42.059 0.007 0.000 1.404 72 L HN 0.059 nan 8.230 nan 0.000 0.615 73 H N 2.716 121.784 119.070 -0.005 0.000 3.152 73 H HA 0.147 4.703 4.556 -0.000 0.000 0.328 73 H C 0.100 175.425 175.328 -0.004 0.000 1.032 73 H CA 1.544 57.589 56.048 -0.004 0.000 1.337 73 H CB 0.587 30.347 29.762 -0.004 0.000 1.256 73 H HN 0.428 nan 8.280 nan 0.000 0.599 74 K N 0.853 121.389 120.400 0.226 0.000 10.134 74 K HA -0.126 4.194 4.320 -0.000 0.000 1.117 74 K C 0.896 177.532 176.600 0.060 0.000 1.222 74 K CA 0.135 56.476 56.287 0.089 0.000 0.780 74 K CB -0.978 31.552 32.500 0.050 0.000 1.420 74 K HN 0.618 nan 8.250 nan 0.000 0.532 75 N N 0.857 119.576 118.700 0.032 0.000 2.463 75 N HA 0.044 4.784 4.740 -0.000 0.000 0.181 75 N C 1.397 176.920 175.510 0.021 0.000 1.078 75 N CA 1.048 54.111 53.050 0.022 0.000 0.902 75 N CB -0.146 38.348 38.487 0.012 0.000 0.970 75 N HN 0.515 nan 8.380 nan 0.000 0.451 76 A N 1.391 124.227 122.820 0.027 0.000 1.908 76 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 76 A C 2.401 179.997 177.584 0.020 0.000 1.181 76 A CA 1.896 53.947 52.037 0.022 0.000 0.627 76 A CB -0.762 18.255 19.000 0.028 0.000 0.818 76 A HN 0.312 nan 8.150 nan 0.000 0.445 77 A N -0.074 122.762 122.820 0.026 0.000 1.845 77 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 77 A C 2.581 180.173 177.584 0.014 0.000 1.195 77 A CA 2.431 54.479 52.037 0.018 0.000 0.616 77 A CB -1.334 17.679 19.000 0.022 0.000 0.832 77 A HN 1.218 nan 8.150 nan 0.000 0.443 78 A N -0.455 122.376 122.820 0.017 0.000 1.903 78 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 78 A C 2.251 179.841 177.584 0.009 0.000 1.191 78 A CA 2.256 54.301 52.037 0.012 0.000 0.638 78 A CB -0.616 18.392 19.000 0.013 0.000 0.823 78 A HN 0.563 nan 8.150 nan 0.000 0.451 79 R N -0.839 119.667 120.500 0.009 0.000 2.097 79 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 79 R C 2.622 178.925 176.300 0.005 0.000 1.135 79 R CA 1.854 57.958 56.100 0.007 0.000 0.934 79 R CB -0.258 30.046 30.300 0.007 0.000 0.846 79 R HN 0.542 nan 8.270 nan 0.000 0.431 80 R N 0.631 121.134 120.500 0.006 0.000 2.097 80 R HA -0.190 4.151 4.340 -0.000 0.000 0.236 80 R C 2.286 178.588 176.300 0.003 0.000 1.135 80 R CA 1.839 57.941 56.100 0.004 0.000 0.934 80 R CB -0.554 29.748 30.300 0.003 0.000 0.846 80 R HN 0.278 nan 8.270 nan 0.000 0.431 81 K N 0.510 120.912 120.400 0.003 0.000 2.020 81 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 81 K C 2.414 179.015 176.600 0.002 0.000 1.050 81 K CA 1.842 58.130 56.287 0.002 0.000 0.929 81 K CB -0.331 32.171 32.500 0.003 0.000 0.714 81 K HN 0.076 nan 8.250 nan 0.000 0.443 82 S N 0.723 116.425 115.700 0.003 0.000 2.378 82 S HA -0.208 4.262 4.470 -0.000 0.000 0.221 82 S C 1.877 176.478 174.600 0.002 0.000 1.037 82 S CA 1.530 59.731 58.200 0.003 0.000 1.069 82 S CB -0.185 63.017 63.200 0.003 0.000 1.006 82 S HN 0.238 nan 8.310 nan 0.000 0.423 83 R N 0.398 120.900 120.500 0.002 0.000 2.154 83 R HA -0.123 4.217 4.340 -0.000 0.000 0.248 83 R C 2.393 178.693 176.300 0.001 0.000 1.155 83 R CA 1.575 57.676 56.100 0.002 0.000 0.979 83 R CB -0.602 29.699 30.300 0.002 0.000 0.869 83 R HN 0.472 nan 8.270 nan 0.000 0.452 84 L N 0.235 121.458 121.223 0.001 0.000 2.034 84 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 84 L C 2.190 179.060 176.870 0.000 0.000 1.074 84 L CA 1.190 56.030 54.840 0.000 0.000 0.748 84 L CB -0.035 42.024 42.059 0.000 0.000 0.905 84 L HN 0.187 nan 8.230 nan 0.000 0.439 85 M N -0.881 118.719 119.600 0.001 0.000 2.629 85 M HA -0.185 4.295 4.480 -0.000 0.000 0.257 85 M C 1.966 178.267 176.300 0.001 0.000 1.071 85 M CA 0.907 56.207 55.300 0.001 0.000 1.077 85 M CB -0.176 32.424 32.600 0.001 0.000 1.423 85 M HN 0.163 nan 8.290 nan 0.000 0.508 86 R N 0.845 121.346 120.500 0.001 0.000 2.043 86 R HA 0.028 4.368 4.340 -0.000 0.000 0.221 86 R C 1.938 178.238 176.300 0.001 0.000 1.196 86 R CA 1.510 57.611 56.100 0.001 0.000 0.949 86 R CB -0.186 30.114 30.300 0.001 0.000 0.838 86 R HN 0.055 nan 8.270 nan 0.000 0.446 87 K N -0.360 120.040 120.400 0.000 0.000 2.059 87 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 87 K C 1.927 178.527 176.600 0.000 0.000 1.050 87 K CA 1.972 58.260 56.287 0.000 0.000 0.927 87 K CB -0.333 32.167 32.500 0.000 0.000 0.714 87 K HN 0.023 nan 8.250 nan 0.000 0.447 88 V N 0.921 120.835 119.914 0.000 0.000 2.233 88 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 88 V C 2.418 178.512 176.094 -0.000 0.000 1.050 88 V CA 1.954 64.254 62.300 -0.000 0.000 1.010 88 V CB -0.532 31.291 31.823 -0.000 0.000 0.637 88 V HN 0.362 nan 8.190 nan 0.000 0.444 89 R N -0.555 119.945 120.500 0.000 0.000 2.083 89 R HA -0.257 4.083 4.340 -0.000 0.000 0.237 89 R C 2.453 178.754 176.300 0.000 0.000 1.137 89 R CA 2.227 58.327 56.100 0.000 0.000 0.951 89 R CB -0.235 30.065 30.300 0.000 0.000 0.851 89 R HN 0.552 nan 8.270 nan 0.000 0.434 90 Q N 0.390 120.190 119.800 0.000 0.000 1.985 90 Q HA -0.168 4.172 4.340 -0.000 0.000 0.207 90 Q C 2.223 178.223 176.000 0.000 0.000 0.996 90 Q CA 2.151 57.954 55.803 0.000 0.000 0.851 90 Q CB -0.292 28.446 28.738 0.000 0.000 0.921 90 Q HN 0.341 nan 8.270 nan 0.000 0.418 91 L N -0.093 121.130 121.223 0.000 0.000 2.043 91 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 91 L C 2.326 179.196 176.870 -0.000 0.000 1.075 91 L CA 1.118 55.958 54.840 0.000 0.000 0.752 91 L CB -0.559 41.500 42.059 -0.000 0.000 0.891 91 L HN 0.302 nan 8.230 nan 0.000 0.432 92 L N -0.616 120.607 121.223 -0.000 0.000 2.017 92 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 92 L C 2.548 179.418 176.870 -0.000 0.000 1.073 92 L CA 1.310 56.150 54.840 -0.000 0.000 0.745 92 L CB -0.504 41.555 42.059 -0.000 0.000 0.894 92 L HN 0.293 nan 8.230 nan 0.000 0.432 93 E N 0.172 120.372 120.200 0.000 0.000 2.273 93 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 93 E C 1.537 178.137 176.600 0.000 0.000 1.002 93 E CA 0.891 57.291 56.400 0.000 0.000 0.828 93 E CB -0.138 29.562 29.700 0.000 0.000 0.747 93 E HN 0.457 nan 8.360 nan 0.000 0.491 94 A N -0.011 122.809 122.820 0.000 0.000 2.324 94 A HA 0.404 4.724 4.320 -0.000 0.000 0.240 94 A C 0.849 178.433 177.584 -0.000 0.000 1.347 94 A CA 0.838 52.875 52.037 0.000 0.000 1.036 94 A CB -0.397 18.603 19.000 0.000 0.000 0.917 94 A HN 0.265 nan 8.150 nan 0.000 0.519 95 A N -1.906 120.914 122.820 -0.000 0.000 3.531 95 A HA 0.419 4.739 4.320 -0.000 0.000 0.103 95 A C 1.050 178.634 177.584 -0.000 0.000 1.307 95 A CA 0.318 52.355 52.037 -0.000 0.000 1.258 95 A CB -0.900 18.100 19.000 -0.000 0.000 0.953 95 A HN 1.569 nan 8.150 nan 0.000 0.444 96 G N 0.344 109.144 108.800 -0.000 0.000 2.476 96 G HA2 0.663 4.623 3.960 -0.000 0.000 0.269 96 G HA3 0.663 4.623 3.960 -0.000 0.000 0.269 96 G C 0.230 175.130 174.900 -0.000 0.000 1.195 96 G CA 0.612 45.712 45.100 -0.000 0.000 0.843 96 G HN 1.705 nan 8.290 nan 0.000 0.545 97 A N 2.457 125.276 122.820 -0.000 0.000 2.388 97 A HA 0.610 4.930 4.320 -0.000 0.000 0.257 97 A C -1.732 175.852 177.584 -0.000 0.000 1.095 97 A CA -1.277 50.760 52.037 -0.000 0.000 0.791 97 A CB 0.391 19.391 19.000 -0.000 0.000 1.029 97 A HN 0.537 nan 8.150 nan 0.000 0.489 98 P HA 0.099 nan 4.420 nan 0.000 0.266 98 P C 0.556 177.856 177.300 -0.000 0.000 1.419 98 P CA 0.088 63.188 63.100 -0.000 0.000 1.112 98 P CB 0.098 31.797 31.700 -0.000 0.000 1.438 99 L N 4.238 125.461 121.223 -0.000 0.000 1.925 99 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 99 L C 2.573 179.443 176.870 -0.000 0.000 1.082 99 L CA 1.287 56.126 54.840 -0.000 0.000 0.764 99 L CB -0.935 41.124 42.059 -0.000 0.000 0.887 99 L HN 0.189 nan 8.230 nan 0.000 0.432 100 I N 0.522 121.092 120.570 -0.001 0.000 2.454 100 I HA -0.150 4.020 4.170 -0.000 0.000 0.254 100 I C 1.602 177.719 176.117 -0.001 0.000 1.156 100 I CA 1.063 62.362 61.300 -0.001 0.000 1.433 100 I CB -0.562 37.437 38.000 -0.001 0.000 1.082 100 I HN 0.569 nan 8.210 nan 0.000 0.432 101 G N 0.981 109.780 108.800 -0.000 0.000 2.393 101 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.304 101 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.304 101 G C 0.918 175.818 174.900 -0.000 0.000 0.977 101 G CA 0.479 45.579 45.100 -0.000 0.000 0.803 101 G HN 0.685 nan 8.290 nan 0.000 0.511 102 G N -0.916 107.884 108.800 -0.001 0.000 3.229 102 G HA2 0.452 4.412 3.960 -0.000 0.000 0.214 102 G HA3 0.452 4.412 3.960 -0.000 0.000 0.214 102 G C 1.081 175.981 174.900 -0.001 0.000 1.256 102 G CA 1.080 46.180 45.100 -0.001 0.000 1.042 102 G HN 1.470 nan 8.290 nan 0.000 0.497 103 G N -0.618 108.181 108.800 -0.001 0.000 3.990 103 G HA2 0.113 4.073 3.960 -0.000 0.000 0.204 103 G HA3 0.113 4.073 3.960 -0.000 0.000 0.204 103 G C 0.367 175.267 174.900 -0.000 0.000 1.420 103 G CA -0.572 44.527 45.100 -0.000 0.000 0.942 103 G HN 0.260 nan 8.290 nan 0.000 0.606 104 L N 2.269 123.492 121.223 -0.000 0.000 2.417 104 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 104 L C 0.875 177.745 176.870 0.000 0.000 1.158 104 L CA -0.352 54.488 54.840 0.000 0.000 0.819 104 L CB 1.503 43.562 42.059 0.000 0.000 1.112 104 L HN 0.236 nan 8.230 nan 0.000 0.458 105 S N 1.457 117.157 115.700 0.000 0.000 2.576 105 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 105 S C 0.505 175.106 174.600 0.000 0.000 1.339 105 S CA -0.366 57.834 58.200 0.000 0.000 1.039 105 S CB 0.963 64.163 63.200 0.001 0.000 0.902 105 S HN 0.689 nan 8.310 nan 0.000 0.516 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486