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 3ohy_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 0.000 176.300 176.300 0.001 0.000 0.893 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 0.001 0.000 0.687 9 N N 3.166 121.867 118.700 0.002 0.000 2.147 9 N HA -0.056 4.684 4.740 0.000 0.000 0.243 9 N C -0.744 174.768 175.510 0.004 0.000 1.234 9 N CA 0.682 53.734 53.050 0.003 0.000 0.847 9 N CB 0.974 39.465 38.487 0.007 0.000 1.083 9 N HN 0.210 nan 8.380 nan 0.000 0.457 10 L N 0.821 122.047 121.223 0.005 0.000 2.752 10 L HA 0.109 4.449 4.340 0.000 0.000 0.257 10 L C -0.221 176.653 176.870 0.008 0.000 0.968 10 L CA -0.162 54.681 54.840 0.005 0.000 0.953 10 L CB 1.222 43.282 42.059 0.001 0.000 1.286 10 L HN 0.599 nan 8.230 nan 0.000 0.443 11 S N 2.791 118.497 115.700 0.010 0.000 3.282 11 S HA -0.025 4.445 4.470 0.000 0.000 0.247 11 S C 1.566 176.176 174.600 0.016 0.000 1.018 11 S CA 0.666 58.875 58.200 0.014 0.000 1.207 11 S CB -0.356 62.851 63.200 0.012 0.000 1.071 11 S HN 0.695 nan 8.310 nan 0.000 0.496 12 A N 0.396 123.225 122.820 0.016 0.000 2.218 12 A HA 0.218 4.538 4.320 0.000 0.000 0.209 12 A C 1.654 179.259 177.584 0.035 0.000 1.168 12 A CA 0.169 52.217 52.037 0.019 0.000 0.804 12 A CB -0.261 18.745 19.000 0.009 0.000 0.834 12 A HN 0.526 nan 8.150 nan 0.000 0.482 13 L N 0.045 121.292 121.223 0.040 0.000 2.261 13 L HA -0.160 4.180 4.340 0.000 0.000 0.216 13 L C 2.271 179.191 176.870 0.083 0.000 1.114 13 L CA 2.002 56.886 54.840 0.072 0.000 0.777 13 L CB -0.554 41.541 42.059 0.059 0.000 0.910 13 L HN 0.507 nan 8.230 nan 0.000 0.440 14 K N -0.370 120.061 120.400 0.051 0.000 2.097 14 K HA -0.154 4.166 4.320 0.000 0.000 0.206 14 K C 2.351 178.980 176.600 0.048 0.000 1.049 14 K CA 0.961 57.271 56.287 0.038 0.000 0.933 14 K CB -0.008 32.506 32.500 0.024 0.000 0.717 14 K HN 0.037 nan 8.250 nan 0.000 0.442 15 R N 0.072 120.607 120.500 0.058 0.000 2.096 15 R HA -0.135 4.205 4.340 0.000 0.000 0.235 15 R C 2.217 178.583 176.300 0.109 0.000 1.127 15 R CA 1.621 57.759 56.100 0.063 0.000 0.968 15 R CB -0.726 29.603 30.300 0.049 0.000 0.861 15 R HN 0.580 nan 8.270 nan 0.000 0.440 16 H N 0.525 119.596 119.070 0.002 0.000 2.256 16 H HA -0.062 4.494 4.556 0.000 0.000 0.299 16 H C 2.052 177.382 175.328 0.003 0.000 1.071 16 H CA 1.561 57.611 56.048 0.002 0.000 1.280 16 H CB 0.244 30.008 29.762 0.002 0.000 1.370 16 H HN 0.059 nan 8.280 nan 0.000 0.490 17 R N 0.329 120.801 120.500 -0.046 0.000 2.159 17 R HA -0.245 4.095 4.340 0.000 0.000 0.252 17 R C 2.655 178.910 176.300 -0.074 0.000 1.144 17 R CA 2.238 58.275 56.100 -0.106 0.000 0.961 17 R CB -0.361 29.915 30.300 -0.039 0.000 0.877 17 R HN 0.597 nan 8.270 nan 0.000 0.444 18 Q N -0.252 119.534 119.800 -0.023 0.000 2.077 18 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 18 Q C 2.319 178.309 176.000 -0.017 0.000 0.989 18 Q CA 1.855 57.651 55.803 -0.012 0.000 0.853 18 Q CB -0.249 28.494 28.738 0.008 0.000 0.907 18 Q HN 0.267 nan 8.270 nan 0.000 0.418 19 S N 0.386 116.083 115.700 -0.006 0.000 2.374 19 S HA -0.173 4.297 4.470 0.000 0.000 0.227 19 S C 1.896 176.476 174.600 -0.033 0.000 1.037 19 S CA 1.016 59.218 58.200 0.005 0.000 1.024 19 S CB -0.261 62.976 63.200 0.062 0.000 0.861 19 S HN 0.270 nan 8.310 nan 0.000 0.456 20 L N 0.988 122.154 121.223 -0.094 0.000 1.955 20 L HA -0.183 4.157 4.340 0.000 0.000 0.213 20 L C 2.712 179.549 176.870 -0.055 0.000 1.072 20 L CA 1.892 56.672 54.840 -0.099 0.000 0.755 20 L CB -0.755 41.209 42.059 -0.158 0.000 0.888 20 L HN 0.323 nan 8.230 nan 0.000 0.432 21 K N 0.049 120.420 120.400 -0.049 0.000 2.052 21 K HA -0.267 4.053 4.320 0.000 0.000 0.215 21 K C 2.183 178.771 176.600 -0.020 0.000 1.053 21 K CA 1.970 58.238 56.287 -0.030 0.000 0.934 21 K CB -0.336 32.150 32.500 -0.024 0.000 0.717 21 K HN 0.330 nan 8.250 nan 0.000 0.450 22 R N 0.434 120.926 120.500 -0.015 0.000 2.066 22 R HA -0.100 4.240 4.340 0.000 0.000 0.232 22 R C 2.528 178.825 176.300 -0.006 0.000 1.131 22 R CA 1.360 57.456 56.100 -0.006 0.000 0.955 22 R CB -0.388 29.913 30.300 0.002 0.000 0.851 22 R HN 0.234 nan 8.270 nan 0.000 0.432 23 R N 1.304 121.800 120.500 -0.007 0.000 2.113 23 R HA -0.189 4.151 4.340 0.000 0.000 0.244 23 R C 2.242 178.537 176.300 -0.007 0.000 1.142 23 R CA 1.676 57.773 56.100 -0.004 0.000 0.953 23 R CB -0.545 29.752 30.300 -0.005 0.000 0.860 23 R HN 0.240 nan 8.270 nan 0.000 0.438 24 L N 1.215 122.430 121.223 -0.014 0.000 2.021 24 L HA -0.243 4.097 4.340 0.000 0.000 0.215 24 L C 2.337 179.201 176.870 -0.010 0.000 1.074 24 L CA 2.026 56.858 54.840 -0.013 0.000 0.760 24 L CB -0.817 41.231 42.059 -0.018 0.000 0.889 24 L HN 0.369 nan 8.230 nan 0.000 0.433 25 R N 0.164 120.658 120.500 -0.010 0.000 2.061 25 R HA -0.135 4.205 4.340 0.000 0.000 0.230 25 R C 1.974 178.269 176.300 -0.009 0.000 1.140 25 R CA 1.849 57.944 56.100 -0.009 0.000 0.940 25 R CB -0.234 30.061 30.300 -0.009 0.000 0.839 25 R HN 0.716 nan 8.270 nan 0.000 0.429 26 N N 0.309 119.004 118.700 -0.007 0.000 2.494 26 N HA -0.122 4.618 4.740 0.000 0.000 0.182 26 N C 1.438 176.944 175.510 -0.006 0.000 1.076 26 N CA 0.196 53.241 53.050 -0.008 0.000 0.908 26 N CB 0.046 38.530 38.487 -0.005 0.000 0.967 26 N HN -0.002 nan 8.380 nan 0.000 0.449 27 K N 2.133 122.530 120.400 -0.005 0.000 1.987 27 K HA -0.079 4.241 4.320 0.000 0.000 0.216 27 K C 2.174 178.770 176.600 -0.006 0.000 1.051 27 K CA 1.703 57.988 56.287 -0.004 0.000 0.942 27 K CB -0.831 31.666 32.500 -0.005 0.000 0.722 27 K HN 0.208 nan 8.250 nan 0.000 0.444 28 A N 2.374 125.189 122.820 -0.007 0.000 1.842 28 A HA -0.280 4.040 4.320 0.000 0.000 0.217 28 A C 2.094 179.672 177.584 -0.009 0.000 1.206 28 A CA 3.251 55.284 52.037 -0.008 0.000 0.630 28 A CB -0.845 18.150 19.000 -0.009 0.000 0.839 28 A HN 0.571 nan 8.150 nan 0.000 0.447 29 K N -0.839 119.554 120.400 -0.012 0.000 2.074 29 K HA -0.270 4.050 4.320 0.000 0.000 0.209 29 K C 1.936 178.528 176.600 -0.014 0.000 1.048 29 K CA 1.796 58.074 56.287 -0.014 0.000 0.926 29 K CB -0.283 32.206 32.500 -0.019 0.000 0.713 29 K HN 0.257 nan 8.250 nan 0.000 0.444 30 K N 1.971 122.364 120.400 -0.012 0.000 2.009 30 K HA -0.137 4.183 4.320 0.000 0.000 0.210 30 K C 2.279 178.875 176.600 -0.008 0.000 1.049 30 K CA 2.305 58.585 56.287 -0.010 0.000 0.929 30 K CB -0.629 31.866 32.500 -0.007 0.000 0.714 30 K HN 0.399 nan 8.250 nan 0.000 0.440 31 S N -0.049 115.647 115.700 -0.006 0.000 2.383 31 S HA -0.074 4.396 4.470 0.000 0.000 0.227 31 S C 2.224 176.821 174.600 -0.006 0.000 1.026 31 S CA 1.046 59.243 58.200 -0.005 0.000 0.981 31 S CB -0.698 62.500 63.200 -0.004 0.000 0.818 31 S HN 0.355 nan 8.310 nan 0.000 0.472 32 A N 2.545 125.361 122.820 -0.007 0.000 1.908 32 A HA -0.001 4.319 4.320 0.000 0.000 0.218 32 A C 2.173 179.753 177.584 -0.008 0.000 1.181 32 A CA 1.552 53.585 52.037 -0.007 0.000 0.627 32 A CB -0.795 18.200 19.000 -0.008 0.000 0.818 32 A HN 0.480 nan 8.150 nan 0.000 0.445 33 I N 0.271 120.836 120.570 -0.009 0.000 2.113 33 I HA -0.301 3.869 4.170 0.000 0.000 0.242 33 I C 2.264 178.377 176.117 -0.007 0.000 1.064 33 I CA 2.006 63.301 61.300 -0.009 0.000 1.320 33 I CB -1.506 36.488 38.000 -0.011 0.000 1.028 33 I HN 0.380 nan 8.210 nan 0.000 0.406 34 K N 0.447 120.843 120.400 -0.006 0.000 2.009 34 K HA -0.179 4.141 4.320 0.000 0.000 0.210 34 K C 2.055 178.652 176.600 -0.004 0.000 1.049 34 K CA 2.374 58.659 56.287 -0.004 0.000 0.929 34 K CB -0.584 31.915 32.500 -0.003 0.000 0.714 34 K HN 0.530 nan 8.250 nan 0.000 0.440 35 T N 1.119 115.670 114.554 -0.004 0.000 2.720 35 T HA -0.135 4.215 4.350 0.000 0.000 0.268 35 T C 1.863 176.561 174.700 -0.004 0.000 1.037 35 T CA 0.894 62.992 62.100 -0.004 0.000 1.144 35 T CB -0.270 68.596 68.868 -0.004 0.000 0.864 35 T HN -0.058 nan 8.240 nan 0.000 0.444 36 L N 1.554 122.774 121.223 -0.004 0.000 1.988 36 L HA -0.021 4.319 4.340 0.000 0.000 0.207 36 L C 3.032 179.899 176.870 -0.004 0.000 1.071 36 L CA 1.771 56.608 54.840 -0.004 0.000 0.744 36 L CB -1.787 40.269 42.059 -0.005 0.000 0.893 36 L HN 0.327 nan 8.230 nan 0.000 0.433 37 S N -0.250 115.447 115.700 -0.004 0.000 2.389 37 S HA -0.272 4.198 4.470 0.000 0.000 0.231 37 S C 1.940 176.539 174.600 -0.003 0.000 1.052 37 S CA 1.594 59.792 58.200 -0.003 0.000 1.053 37 S CB -0.189 63.009 63.200 -0.003 0.000 0.886 37 S HN 0.368 nan 8.310 nan 0.000 0.456 38 K N 0.870 121.269 120.400 -0.002 0.000 1.973 38 K HA -0.029 4.291 4.320 0.000 0.000 0.210 38 K C 2.319 178.918 176.600 -0.002 0.000 1.045 38 K CA 1.046 57.332 56.287 -0.002 0.000 0.937 38 K CB -0.237 32.262 32.500 -0.002 0.000 0.721 38 K HN 0.152 nan 8.250 nan 0.000 0.438 39 K N 0.575 120.974 120.400 -0.002 0.000 2.127 39 K HA -0.275 4.045 4.320 0.000 0.000 0.212 39 K C 1.992 178.591 176.600 -0.002 0.000 1.050 39 K CA 1.641 57.927 56.287 -0.002 0.000 0.929 39 K CB -0.174 32.324 32.500 -0.003 0.000 0.715 39 K HN 0.213 nan 8.250 nan 0.000 0.457 40 A N 1.620 124.439 122.820 -0.002 0.000 1.834 40 A HA -0.193 4.128 4.320 0.000 0.000 0.216 40 A C 2.052 179.635 177.584 -0.002 0.000 1.203 40 A CA 2.032 54.067 52.037 -0.002 0.000 0.621 40 A CB -0.876 18.122 19.000 -0.002 0.000 0.841 40 A HN 0.429 nan 8.150 nan 0.000 0.446 41 I N -1.080 119.489 120.570 -0.001 0.000 2.423 41 I HA -0.296 3.874 4.170 0.000 0.000 0.254 41 I C 2.539 178.655 176.117 -0.001 0.000 1.151 41 I CA 2.069 63.368 61.300 -0.001 0.000 1.421 41 I CB -0.888 37.112 38.000 -0.001 0.000 1.079 41 I HN 0.424 nan 8.210 nan 0.000 0.431 42 Q N 2.213 122.012 119.800 -0.001 0.000 2.020 42 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 42 Q C 2.211 178.210 176.000 -0.001 0.000 0.982 42 Q CA 1.898 57.700 55.803 -0.001 0.000 0.838 42 Q CB -0.482 28.255 28.738 -0.001 0.000 0.899 42 Q HN 0.576 nan 8.270 nan 0.000 0.423 43 L N -0.109 121.113 121.223 -0.001 0.000 2.012 43 L HA -0.194 4.146 4.340 0.000 0.000 0.210 43 L C 2.457 179.327 176.870 -0.001 0.000 1.073 43 L CA 1.167 56.007 54.840 -0.001 0.000 0.748 43 L CB -0.995 41.064 42.059 -0.001 0.000 0.891 43 L HN 0.361 nan 8.230 nan 0.000 0.431 44 A N -0.353 122.467 122.820 -0.001 0.000 1.851 44 A HA -0.297 4.023 4.320 0.000 0.000 0.216 44 A C 2.287 179.870 177.584 -0.001 0.000 1.195 44 A CA 1.959 53.995 52.037 -0.001 0.000 0.622 44 A CB -0.851 18.149 19.000 -0.001 0.000 0.831 44 A HN 0.489 nan 8.150 nan 0.000 0.444 45 Q N -0.116 119.684 119.800 -0.001 0.000 2.133 45 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 45 Q C 1.908 177.908 176.000 -0.000 0.000 0.991 45 Q CA 2.315 58.117 55.803 -0.000 0.000 0.867 45 Q CB -0.313 28.425 28.738 -0.000 0.000 0.911 45 Q HN 0.810 nan 8.270 nan 0.000 0.417 46 E N -0.760 119.439 120.200 -0.001 0.000 2.333 46 E HA -0.090 4.260 4.350 0.000 0.000 0.198 46 E C 0.324 176.924 176.600 -0.001 0.000 1.007 46 E CA 0.645 57.045 56.400 -0.001 0.000 0.845 46 E CB -0.241 29.459 29.700 -0.001 0.000 0.766 46 E HN 0.631 nan 8.360 nan 0.000 0.507 47 G N 1.379 110.178 108.800 -0.001 0.000 2.303 47 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 47 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 47 G C -0.186 174.714 174.900 -0.001 0.000 1.106 47 G CA 0.328 45.427 45.100 -0.000 0.000 0.900 47 G HN 0.054 nan 8.290 nan 0.000 0.495 48 K N -1.062 119.338 120.400 -0.001 0.000 2.450 48 K HA 0.954 5.274 4.320 0.000 0.000 0.248 48 K C 0.986 177.585 176.600 -0.001 0.000 1.056 48 K CA -0.107 56.179 56.287 -0.001 0.000 0.974 48 K CB 1.280 33.779 32.500 -0.001 0.000 1.334 48 K HN 0.779 nan 8.250 nan 0.000 0.516 49 A N 0.010 122.829 122.820 -0.001 0.000 1.748 49 A HA -0.001 4.319 4.320 0.000 0.000 0.171 49 A C 1.761 179.344 177.584 -0.001 0.000 1.736 49 A CA 0.622 52.659 52.037 -0.001 0.000 1.179 49 A CB -0.379 18.621 19.000 -0.001 0.000 0.961 49 A HN 0.725 nan 8.150 nan 0.000 0.653 50 E N 1.337 121.536 120.200 -0.001 0.000 2.072 50 E HA -0.209 4.141 4.350 0.000 0.000 0.191 50 E C 1.491 178.090 176.600 -0.001 0.000 0.985 50 E CA 1.462 57.861 56.400 -0.001 0.000 0.801 50 E CB -0.572 29.127 29.700 -0.001 0.000 0.750 50 E HN 0.742 nan 8.360 nan 0.000 0.452 51 E N 1.674 121.874 120.200 -0.001 0.000 2.051 51 E HA -0.207 4.143 4.350 0.000 0.000 0.192 51 E C 2.346 178.945 176.600 -0.002 0.000 0.991 51 E CA 1.042 57.441 56.400 -0.001 0.000 0.799 51 E CB -0.381 29.318 29.700 -0.001 0.000 0.748 51 E HN 0.368 nan 8.360 nan 0.000 0.449 52 A N 2.550 125.369 122.820 -0.001 0.000 1.859 52 A HA -0.211 4.109 4.320 0.000 0.000 0.218 52 A C 2.401 179.984 177.584 -0.002 0.000 1.209 52 A CA 1.773 53.809 52.037 -0.001 0.000 0.639 52 A CB -0.987 18.012 19.000 -0.001 0.000 0.835 52 A HN 0.207 nan 8.150 nan 0.000 0.450 53 L N -0.902 120.320 121.223 -0.001 0.000 2.093 53 L HA -0.188 4.152 4.340 0.000 0.000 0.208 53 L C 2.629 179.498 176.870 -0.002 0.000 1.085 53 L CA 1.832 56.671 54.840 -0.002 0.000 0.755 53 L CB -0.687 41.371 42.059 -0.001 0.000 0.904 53 L HN 0.550 nan 8.230 nan 0.000 0.435 54 K N 0.724 121.123 120.400 -0.002 0.000 2.052 54 K HA -0.257 4.063 4.320 0.000 0.000 0.215 54 K C 2.089 178.688 176.600 -0.003 0.000 1.053 54 K CA 1.763 58.049 56.287 -0.002 0.000 0.934 54 K CB 0.004 32.503 32.500 -0.002 0.000 0.717 54 K HN 0.120 nan 8.250 nan 0.000 0.450 55 I N 1.129 121.697 120.570 -0.003 0.000 2.113 55 I HA -0.298 3.872 4.170 0.000 0.000 0.238 55 I C 2.575 178.690 176.117 -0.003 0.000 1.070 55 I CA 1.353 62.651 61.300 -0.003 0.000 1.332 55 I CB -1.129 36.869 38.000 -0.003 0.000 1.044 55 I HN 0.444 nan 8.210 nan 0.000 0.402 56 M N 0.097 119.695 119.600 -0.003 0.000 2.124 56 M HA -0.340 4.140 4.480 0.000 0.000 0.253 56 M C 2.477 178.775 176.300 -0.003 0.000 1.077 56 M CA 2.051 57.350 55.300 -0.003 0.000 1.085 56 M CB -0.397 32.202 32.600 -0.002 0.000 1.320 56 M HN 0.146 nan 8.290 nan 0.000 0.404 57 R N 0.281 120.779 120.500 -0.003 0.000 2.088 57 R HA -0.240 4.100 4.340 0.000 0.000 0.232 57 R C 2.119 178.416 176.300 -0.005 0.000 1.136 57 R CA 2.435 58.533 56.100 -0.004 0.000 0.926 57 R CB -0.380 29.918 30.300 -0.003 0.000 0.837 57 R HN 0.142 nan 8.270 nan 0.000 0.429 58 K N 0.252 120.649 120.400 -0.005 0.000 2.059 58 K HA -0.180 4.140 4.320 0.000 0.000 0.212 58 K C 1.732 178.328 176.600 -0.007 0.000 1.050 58 K CA 2.067 58.351 56.287 -0.006 0.000 0.927 58 K CB -0.663 31.834 32.500 -0.005 0.000 0.714 58 K HN 0.317 nan 8.250 nan 0.000 0.447 59 A N 0.783 123.599 122.820 -0.006 0.000 1.851 59 A HA -0.274 4.046 4.320 0.000 0.000 0.216 59 A C 2.221 179.800 177.584 -0.008 0.000 1.195 59 A CA 2.175 54.207 52.037 -0.007 0.000 0.622 59 A CB -0.993 18.003 19.000 -0.006 0.000 0.831 59 A HN 0.655 nan 8.150 nan 0.000 0.444 60 E N -0.365 119.831 120.200 -0.007 0.000 2.048 60 E HA -0.261 4.089 4.350 0.000 0.000 0.202 60 E C 2.218 178.812 176.600 -0.010 0.000 1.021 60 E CA 1.859 58.255 56.400 -0.007 0.000 0.825 60 E CB -0.347 29.350 29.700 -0.005 0.000 0.756 60 E HN 0.528 nan 8.360 nan 0.000 0.454 61 S N -0.156 115.538 115.700 -0.009 0.000 2.368 61 S HA -0.219 4.251 4.470 0.000 0.000 0.226 61 S C 2.073 176.664 174.600 -0.015 0.000 1.044 61 S CA 1.676 59.869 58.200 -0.011 0.000 1.062 61 S CB -0.456 62.739 63.200 -0.009 0.000 0.931 61 S HN 0.377 nan 8.310 nan 0.000 0.440 62 L N 0.828 122.042 121.223 -0.014 0.000 2.012 62 L HA -0.134 4.206 4.340 0.000 0.000 0.210 62 L C 2.423 179.279 176.870 -0.023 0.000 1.073 62 L CA 1.623 56.453 54.840 -0.017 0.000 0.748 62 L CB -0.497 41.554 42.059 -0.014 0.000 0.891 62 L HN 0.408 nan 8.230 nan 0.000 0.431 63 I N -0.229 120.328 120.570 -0.021 0.000 2.127 63 I HA -0.364 3.806 4.170 0.000 0.000 0.241 63 I C 1.939 178.034 176.117 -0.036 0.000 1.075 63 I CA 1.874 63.158 61.300 -0.025 0.000 1.334 63 I CB -0.454 37.535 38.000 -0.018 0.000 1.040 63 I HN 0.286 nan 8.210 nan 0.000 0.405 64 D N 0.602 120.985 120.400 -0.030 0.000 2.178 64 D HA -0.157 4.483 4.640 0.000 0.000 0.201 64 D C 2.134 178.406 176.300 -0.046 0.000 0.980 64 D CA 1.010 54.990 54.000 -0.034 0.000 0.842 64 D CB 0.049 40.837 40.800 -0.020 0.000 0.948 64 D HN 0.291 nan 8.370 nan 0.000 0.472 65 K N 0.277 120.652 120.400 -0.041 0.000 2.155 65 K HA 0.033 4.353 4.320 0.000 0.000 0.203 65 K C 2.101 178.662 176.600 -0.065 0.000 1.052 65 K CA 0.847 57.108 56.287 -0.044 0.000 0.948 65 K CB 0.029 32.510 32.500 -0.030 0.000 0.728 65 K HN 0.059 nan 8.250 nan 0.000 0.448 66 A N 1.957 124.735 122.820 -0.069 0.000 1.877 66 A HA -0.102 4.218 4.320 0.000 0.000 0.216 66 A C 2.445 179.929 177.584 -0.167 0.000 1.186 66 A CA 1.771 53.754 52.037 -0.090 0.000 0.620 66 A CB -0.713 18.246 19.000 -0.068 0.000 0.822 66 A HN 0.306 nan 8.150 nan 0.000 0.443 67 A N -0.150 122.561 122.820 -0.182 0.000 2.024 67 A HA -0.179 4.141 4.320 0.000 0.000 0.220 67 A C 2.053 179.362 177.584 -0.458 0.000 1.164 67 A CA 1.795 53.640 52.037 -0.320 0.000 0.643 67 A CB -0.423 18.486 19.000 -0.152 0.000 0.806 67 A HN 0.592 nan 8.150 nan 0.000 0.451 68 K N -0.253 120.015 120.400 -0.221 0.000 1.991 68 K HA -0.063 4.257 4.320 0.000 0.000 0.212 68 K C 1.625 178.153 176.600 -0.120 0.000 1.049 68 K CA 0.999 57.212 56.287 -0.123 0.000 0.932 68 K CB -0.623 31.844 32.500 -0.056 0.000 0.717 68 K HN 0.448 nan 8.250 nan 0.000 0.441 69 G N 0.341 109.070 108.800 -0.119 0.000 2.468 69 G HA2 -0.023 3.937 3.960 0.000 0.000 0.264 69 G HA3 -0.023 3.937 3.960 0.000 0.000 0.264 69 G C 0.189 175.079 174.900 -0.017 0.000 1.460 69 G CA -0.404 44.672 45.100 -0.039 0.000 1.060 69 G HN 0.169 nan 8.290 nan 0.000 0.543 70 S N -0.330 115.402 115.700 0.054 0.000 2.685 70 S HA 0.165 4.635 4.470 0.000 0.000 0.240 70 S C 1.370 176.012 174.600 0.070 0.000 0.967 70 S CA 0.013 58.289 58.200 0.127 0.000 1.009 70 S CB 0.041 63.297 63.200 0.093 0.000 0.776 70 S HN 0.532 nan 8.310 nan 0.000 0.467 71 T N 2.025 116.570 114.554 -0.015 0.000 3.311 71 T HA 0.250 4.600 4.350 0.000 0.000 0.202 71 T C 1.008 175.699 174.700 -0.014 0.000 0.880 71 T CA 0.053 62.140 62.100 -0.022 0.000 2.029 71 T CB -0.125 68.711 68.868 -0.053 0.000 1.693 71 T HN 0.161 nan 8.240 nan 0.000 0.438 72 L N 0.224 121.408 121.223 -0.066 0.000 2.505 72 L HA 0.358 4.698 4.340 0.000 0.000 0.226 72 L C 0.626 177.456 176.870 -0.067 0.000 1.211 72 L CA -0.127 54.689 54.840 -0.039 0.000 0.828 72 L CB 0.142 42.170 42.059 -0.051 0.000 1.331 72 L HN 0.560 nan 8.230 nan 0.000 0.513 73 H N -1.541 117.530 119.070 0.001 0.000 3.082 73 H HA 0.162 4.718 4.556 0.000 0.000 0.255 73 H C -0.633 174.696 175.328 0.001 0.000 1.540 73 H CA -0.654 55.395 56.048 0.001 0.000 1.202 73 H CB 0.857 30.620 29.762 0.001 0.000 1.918 73 H HN 0.410 nan 8.280 nan 0.000 0.744 74 K N 0.011 120.548 120.400 0.229 0.000 2.373 74 K HA -0.252 4.068 4.320 0.000 0.000 0.170 74 K C 0.509 177.149 176.600 0.067 0.000 1.479 74 K CA 1.270 57.616 56.287 0.098 0.000 0.737 74 K CB -1.179 31.355 32.500 0.057 0.000 0.601 74 K HN 0.716 nan 8.250 nan 0.000 0.972 75 N N 1.498 120.223 118.700 0.041 0.000 2.627 75 N HA 0.016 4.756 4.740 0.000 0.000 0.196 75 N C 1.337 176.863 175.510 0.026 0.000 1.268 75 N CA 0.745 53.811 53.050 0.028 0.000 0.904 75 N CB -0.075 38.424 38.487 0.019 0.000 1.016 75 N HN 0.507 nan 8.380 nan 0.000 0.448 76 A N 1.569 124.410 122.820 0.035 0.000 1.844 76 A HA 0.178 4.498 4.320 0.000 0.000 0.212 76 A C 2.436 180.029 177.584 0.016 0.000 1.221 76 A CA 1.131 53.184 52.037 0.027 0.000 0.607 76 A CB -0.896 18.125 19.000 0.036 0.000 0.878 76 A HN 0.249 nan 8.150 nan 0.000 0.451 77 A N 0.136 122.964 122.820 0.014 0.000 1.915 77 A HA -0.055 4.265 4.320 0.000 0.000 0.220 77 A C 2.513 180.099 177.584 0.003 0.000 1.198 77 A CA 2.959 54.995 52.037 -0.003 0.000 0.647 77 A CB -1.263 17.729 19.000 -0.014 0.000 0.825 77 A HN 1.247 nan 8.150 nan 0.000 0.456 78 A N -0.819 122.008 122.820 0.011 0.000 1.908 78 A HA -0.192 4.128 4.320 0.000 0.000 0.218 78 A C 2.267 179.856 177.584 0.007 0.000 1.181 78 A CA 1.890 53.932 52.037 0.010 0.000 0.627 78 A CB -0.509 18.500 19.000 0.014 0.000 0.818 78 A HN 0.594 nan 8.150 nan 0.000 0.445 79 R N -0.648 119.857 120.500 0.009 0.000 2.081 79 R HA -0.108 4.232 4.340 0.000 0.000 0.235 79 R C 2.205 178.507 176.300 0.004 0.000 1.131 79 R CA 1.154 57.258 56.100 0.007 0.000 0.960 79 R CB -0.206 30.100 30.300 0.009 0.000 0.856 79 R HN 0.385 nan 8.270 nan 0.000 0.436 80 R N 0.706 121.208 120.500 0.003 0.000 2.200 80 R HA -0.136 4.204 4.340 0.000 0.000 0.234 80 R C 1.853 178.153 176.300 -0.000 0.000 1.127 80 R CA 1.398 57.498 56.100 0.000 0.000 0.989 80 R CB -0.102 30.196 30.300 -0.002 0.000 0.869 80 R HN 0.358 nan 8.270 nan 0.000 0.459 81 K N 0.227 120.627 120.400 0.000 0.000 2.063 81 K HA 0.003 4.323 4.320 0.000 0.000 0.204 81 K C 2.101 178.701 176.600 0.001 0.000 1.039 81 K CA 1.114 57.401 56.287 -0.000 0.000 0.957 81 K CB -0.175 32.325 32.500 -0.000 0.000 0.764 81 K HN 0.094 nan 8.250 nan 0.000 0.447 82 S N 1.355 117.056 115.700 0.002 0.000 2.461 82 S HA -0.200 4.271 4.470 0.000 0.000 0.246 82 S C 1.843 176.445 174.600 0.002 0.000 1.007 82 S CA 1.242 59.443 58.200 0.003 0.000 0.976 82 S CB -0.271 62.932 63.200 0.004 0.000 0.763 82 S HN 0.236 nan 8.310 nan 0.000 0.508 83 R N -0.875 119.626 120.500 0.002 0.000 2.225 83 R HA 0.365 4.705 4.340 0.000 0.000 0.194 83 R C 2.232 178.532 176.300 0.001 0.000 0.949 83 R CA 0.163 56.263 56.100 0.001 0.000 1.088 83 R CB -0.361 29.940 30.300 0.002 0.000 1.106 83 R HN 0.256 nan 8.270 nan 0.000 0.566 84 L N 2.189 123.412 121.223 0.000 0.000 1.937 84 L HA -0.169 4.172 4.340 0.000 0.000 0.213 84 L C 2.284 179.154 176.870 -0.001 0.000 1.077 84 L CA 2.191 57.031 54.840 -0.001 0.000 0.758 84 L CB -0.842 41.216 42.059 -0.002 0.000 0.888 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 M N -0.938 118.661 119.600 -0.001 0.000 2.159 85 M HA -0.217 4.263 4.480 0.000 0.000 0.263 85 M C 2.281 178.581 176.300 -0.000 0.000 1.063 85 M CA 1.972 57.272 55.300 -0.000 0.000 1.110 85 M CB -1.026 31.573 32.600 -0.001 0.000 1.374 85 M HN 0.197 nan 8.290 nan 0.000 0.411 86 R N 1.122 121.622 120.500 0.000 0.000 2.154 86 R HA -0.217 4.123 4.340 0.000 0.000 0.248 86 R C 2.074 178.374 176.300 0.000 0.000 1.155 86 R CA 2.184 58.285 56.100 0.001 0.000 0.979 86 R CB -0.155 30.145 30.300 0.001 0.000 0.869 86 R HN 0.355 nan 8.270 nan 0.000 0.452 87 K N -0.111 120.289 120.400 0.000 0.000 2.128 87 K HA 0.027 4.347 4.320 0.000 0.000 0.202 87 K C 1.836 178.436 176.600 -0.000 0.000 1.050 87 K CA 1.143 57.430 56.287 0.000 0.000 0.966 87 K CB -0.108 32.393 32.500 0.000 0.000 0.759 87 K HN 0.055 nan 8.250 nan 0.000 0.454 88 V N 1.542 121.455 119.914 -0.000 0.000 2.287 88 V HA -0.261 3.859 4.120 0.000 0.000 0.248 88 V C 2.544 178.638 176.094 -0.000 0.000 1.053 88 V CA 2.271 64.571 62.300 -0.000 0.000 1.027 88 V CB -0.613 31.210 31.823 -0.001 0.000 0.646 88 V HN 0.393 nan 8.190 nan 0.000 0.447 89 R N 0.242 120.742 120.500 -0.000 0.000 2.112 89 R HA -0.256 4.084 4.340 0.000 0.000 0.242 89 R C 2.211 178.511 176.300 0.000 0.000 1.137 89 R CA 2.217 58.317 56.100 -0.000 0.000 0.944 89 R CB -0.304 29.997 30.300 0.000 0.000 0.857 89 R HN 0.580 nan 8.270 nan 0.000 0.435 90 Q N -0.281 119.519 119.800 0.000 0.000 2.466 90 Q HA 0.019 4.359 4.340 0.000 0.000 0.210 90 Q C 1.401 177.401 176.000 0.000 0.000 0.961 90 Q CA 0.292 56.096 55.803 0.000 0.000 0.953 90 Q CB 0.364 29.102 28.738 0.000 0.000 1.011 90 Q HN 0.464 nan 8.270 nan 0.000 0.516 91 L N -1.390 119.833 121.223 -0.000 0.000 2.526 91 L HA 0.052 4.392 4.340 0.000 0.000 0.210 91 L C 1.735 178.605 176.870 -0.000 0.000 1.048 91 L CA 0.188 55.028 54.840 -0.000 0.000 0.852 91 L CB -0.020 42.039 42.059 -0.000 0.000 1.128 91 L HN 0.202 nan 8.230 nan 0.000 0.482 92 L N 0.812 122.034 121.223 -0.000 0.000 2.191 92 L HA -0.149 4.191 4.340 0.000 0.000 0.212 92 L C 2.353 179.223 176.870 -0.000 0.000 1.103 92 L CA 0.805 55.645 54.840 -0.000 0.000 0.769 92 L CB -0.534 41.525 42.059 -0.000 0.000 0.908 92 L HN 0.383 nan 8.230 nan 0.000 0.438 93 E N 1.825 122.025 120.200 -0.000 0.000 2.520 93 E HA -0.123 4.227 4.350 0.000 0.000 0.201 93 E C 0.550 177.150 176.600 0.000 0.000 1.122 93 E CA 0.621 57.021 56.400 0.000 0.000 0.896 93 E CB -0.012 29.689 29.700 0.000 0.000 0.891 93 E HN 0.330 nan 8.360 nan 0.000 0.533 94 A N 0.256 123.076 122.820 -0.000 0.000 3.173 94 A HA 0.705 5.025 4.320 0.000 0.000 0.304 94 A C 0.930 178.514 177.584 -0.000 0.000 1.318 94 A CA 0.273 52.310 52.037 -0.000 0.000 1.069 94 A CB -0.269 18.731 19.000 -0.000 0.000 1.147 94 A HN 0.581 nan 8.150 nan 0.000 0.547 95 A N -0.061 122.758 122.820 -0.000 0.000 1.567 95 A HA -0.167 4.153 4.320 0.000 0.000 0.210 95 A C 2.446 180.030 177.584 -0.000 0.000 0.582 95 A CA 1.324 53.361 52.037 -0.000 0.000 1.171 95 A CB -2.000 17.000 19.000 -0.000 0.000 1.436 95 A HN 2.074 nan 8.150 nan 0.000 0.715 96 G N 0.241 109.041 108.800 -0.000 0.000 2.732 96 G HA2 0.272 4.232 3.960 0.000 0.000 0.222 96 G HA3 0.272 4.232 3.960 0.000 0.000 0.222 96 G C 1.489 176.388 174.900 -0.000 0.000 1.203 96 G CA 3.199 48.299 45.100 -0.000 0.000 0.780 96 G HN 2.912 nan 8.290 nan 0.000 0.621 97 A N -1.502 121.317 122.820 -0.000 0.000 2.434 97 A HA 0.128 4.448 4.320 0.000 0.000 0.686 97 A C -1.763 175.821 177.584 -0.000 0.000 0.139 97 A CA 0.349 52.386 52.037 -0.000 0.000 0.029 97 A CB -1.291 17.709 19.000 -0.000 0.000 3.971 97 A HN 0.349 nan 8.150 nan 0.000 0.548 98 P HA 0.094 nan 4.420 nan 0.000 0.218 98 P C 1.047 178.347 177.300 -0.000 0.000 1.473 98 P CA 0.311 63.411 63.100 -0.000 0.000 0.957 98 P CB -0.286 31.414 31.700 -0.000 0.000 1.772 99 L N -0.996 120.227 121.223 -0.000 0.000 2.450 99 L HA -0.094 4.246 4.340 0.000 0.000 0.224 99 L C 0.767 177.637 176.870 -0.001 0.000 1.149 99 L CA 0.846 55.686 54.840 -0.000 0.000 0.816 99 L CB -0.309 41.750 42.059 -0.000 0.000 0.932 99 L HN 0.157 nan 8.230 nan 0.000 0.449 100 I N -0.634 119.935 120.570 -0.001 0.000 2.418 100 I HA 0.246 4.416 4.170 0.000 0.000 0.287 100 I C 0.900 177.016 176.117 -0.001 0.000 1.008 100 I CA -0.281 61.019 61.300 -0.001 0.000 1.104 100 I CB 1.554 39.553 38.000 -0.001 0.000 1.264 100 I HN -0.195 nan 8.210 nan 0.000 0.438 101 G N 5.124 113.923 108.800 -0.001 0.000 2.687 101 G HA2 0.418 4.378 3.960 0.000 0.000 0.288 101 G HA3 0.418 4.378 3.960 0.000 0.000 0.288 101 G C 0.381 175.281 174.900 -0.001 0.000 0.713 101 G CA 0.031 45.131 45.100 -0.001 0.000 2.023 101 G HN 0.813 nan 8.290 nan 0.000 0.529 102 G N 0.432 109.232 108.800 -0.001 0.000 2.887 102 G HA2 0.534 4.494 3.960 0.000 0.000 0.277 102 G HA3 0.534 4.494 3.960 0.000 0.000 0.277 102 G C 1.278 176.177 174.900 -0.001 0.000 1.346 102 G CA 0.105 45.204 45.100 -0.001 0.000 1.058 102 G HN 0.588 nan 8.290 nan 0.000 0.535 103 G N -0.335 108.464 108.800 -0.001 0.000 2.783 103 G HA2 -0.272 3.688 3.960 0.000 0.000 0.225 103 G HA3 -0.272 3.688 3.960 0.000 0.000 0.225 103 G C 1.025 175.924 174.900 -0.001 0.000 1.191 103 G CA 1.080 46.179 45.100 -0.001 0.000 0.774 103 G HN 0.722 nan 8.290 nan 0.000 0.632 104 L N 2.169 123.391 121.223 -0.001 0.000 2.462 104 L HA 0.375 4.715 4.340 0.000 0.000 0.272 104 L C 0.611 177.481 176.870 -0.000 0.000 1.166 104 L CA -0.388 54.452 54.840 -0.000 0.000 0.880 104 L CB 0.695 42.754 42.059 -0.000 0.000 1.142 104 L HN 0.297 nan 8.230 nan 0.000 0.473 105 S N 4.725 120.425 115.700 0.000 0.000 2.499 105 S HA 0.603 5.073 4.470 0.000 0.000 0.275 105 S C 0.384 174.984 174.600 0.000 0.000 1.257 105 S CA -0.590 57.610 58.200 0.000 0.000 1.050 105 S CB 1.343 64.543 63.200 0.000 0.000 0.937 105 S HN 0.886 nan 8.310 nan 0.000 0.490 106 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