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 2vxj_1_J DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAXNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.712 177.584 0.213 0.000 1.274 1 A CA 0.000 52.119 52.037 0.137 0.000 0.836 1 A CB 0.000 19.052 19.000 0.086 0.000 0.831 2 W N 1.609 122.921 121.300 0.021 0.000 2.998 2 W HA 0.712 5.372 4.660 0.000 0.000 0.335 2 W C -0.891 175.640 176.519 0.021 0.000 1.110 2 W CA -0.278 57.080 57.345 0.021 0.000 1.230 2 W CB 1.584 31.059 29.460 0.025 0.000 1.405 2 W HN 0.825 nan 8.180 nan 0.000 0.493 3 K N 4.540 124.457 120.400 -0.805 0.000 2.397 3 K HA 0.800 5.120 4.320 0.000 0.000 0.253 3 K C -0.411 175.332 176.600 -1.428 0.000 0.932 3 K CA -0.526 55.233 56.287 -0.880 0.000 0.795 3 K CB 1.667 33.931 32.500 -0.392 0.000 1.159 3 K HN 0.782 nan 8.250 nan 0.000 0.424 4 G N 1.898 109.893 108.800 -1.341 0.000 2.561 4 G HA2 0.231 4.191 3.960 0.000 0.000 0.310 4 G HA3 0.231 4.191 3.960 0.000 0.000 0.310 4 G C -1.771 173.000 174.900 -0.215 0.000 1.292 4 G CA -0.552 44.042 45.100 -0.844 0.000 0.811 4 G HN 0.541 nan 8.290 nan 0.000 0.482 5 E N -1.023 119.206 120.200 0.049 0.000 2.238 5 E HA 0.602 4.952 4.350 0.000 0.000 0.267 5 E C -1.264 175.470 176.600 0.223 0.000 0.887 5 E CA -0.681 55.792 56.400 0.121 0.000 0.769 5 E CB 2.439 32.175 29.700 0.059 0.000 1.187 5 E HN 0.265 nan 8.360 nan 0.000 0.416 6 V N 4.826 124.866 119.914 0.209 0.000 2.326 6 V HA 0.253 4.373 4.120 0.000 0.000 0.281 6 V C -0.565 175.562 176.094 0.054 0.000 1.015 6 V CA -0.862 61.549 62.300 0.185 0.000 0.823 6 V CB 0.865 32.847 31.823 0.265 0.000 1.009 6 V HN 0.613 nan 8.190 nan 0.000 0.436 7 L N 3.739 124.974 121.223 0.020 0.000 2.367 7 L HA 0.377 4.717 4.340 0.000 0.000 0.275 7 L C 1.652 178.443 176.870 -0.131 0.000 1.129 7 L CA 0.780 55.576 54.840 -0.072 0.000 0.839 7 L CB 0.912 42.951 42.059 -0.033 0.000 1.133 7 L HN 0.738 nan 8.230 nan 0.000 0.453 8 A N 3.664 126.260 122.820 -0.374 0.000 2.032 8 A HA -0.203 4.117 4.320 0.000 0.000 0.221 8 A C 1.557 179.018 177.584 -0.206 0.000 1.165 8 A CA 1.838 53.435 52.037 -0.734 0.000 0.645 8 A CB -0.712 17.579 19.000 -1.181 0.000 0.807 8 A HN 0.906 nan 8.150 nan 0.000 0.453 9 N N -0.417 118.250 118.700 -0.055 0.000 2.322 9 N HA -0.027 4.713 4.740 0.000 0.000 0.194 9 N C -0.151 175.445 175.510 0.142 0.000 1.126 9 N CA 0.064 53.184 53.050 0.117 0.000 0.845 9 N CB -0.617 37.893 38.487 0.039 0.000 0.976 9 N HN 0.258 nan 8.380 nan 0.000 0.475 10 N N 1.652 120.415 118.700 0.105 0.000 2.555 10 N HA 0.016 4.756 4.740 0.000 0.000 0.244 10 N C 0.597 176.043 175.510 -0.107 0.000 1.114 10 N CA -0.045 53.015 53.050 0.017 0.000 0.963 10 N CB 0.630 39.133 38.487 0.027 0.000 1.276 10 N HN 0.313 nan 8.380 nan 0.000 0.510 11 E N 2.798 122.807 120.200 -0.319 0.000 2.072 11 E HA -0.124 4.226 4.350 0.000 0.000 0.191 11 E C 1.347 177.690 176.600 -0.428 0.000 0.985 11 E CA 1.014 56.928 56.400 -0.810 0.000 0.801 11 E CB 0.123 29.386 29.700 -0.729 0.000 0.750 11 E HN 0.671 nan 8.360 nan 0.000 0.452 12 A N 0.566 123.253 122.820 -0.222 0.000 2.015 12 A HA 0.174 4.494 4.320 0.000 0.000 0.219 12 A C 1.157 178.684 177.584 -0.095 0.000 1.163 12 A CA 1.329 53.286 52.037 -0.132 0.000 0.646 12 A CB -0.601 18.350 19.000 -0.083 0.000 0.806 12 A HN 0.465 nan 8.150 nan 0.000 0.448 13 G N -1.802 106.953 108.800 -0.075 0.000 2.629 13 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 13 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 13 G C -0.683 174.210 174.900 -0.013 0.000 1.232 13 G CA -0.120 44.963 45.100 -0.028 0.000 0.803 13 G HN 0.729 nan 8.290 nan 0.000 0.638 14 Q N 0.165 119.970 119.800 0.007 0.000 2.406 14 Q HA 0.550 4.890 4.340 0.000 0.000 0.242 14 Q C 0.277 176.225 176.000 -0.087 0.000 1.036 14 Q CA -0.505 55.305 55.803 0.012 0.000 0.904 14 Q CB 1.107 29.904 28.738 0.098 0.000 1.244 14 Q HN 0.952 nan 8.270 nan 0.000 0.478 15 V N 4.766 124.630 119.914 -0.084 0.000 2.479 15 V HA 0.214 4.334 4.120 0.000 0.000 0.281 15 V C 0.827 176.766 176.094 -0.258 0.000 1.031 15 V CA 0.057 62.270 62.300 -0.145 0.000 1.038 15 V CB 0.173 31.948 31.823 -0.081 0.000 0.981 15 V HN 0.943 nan 8.190 nan 0.000 0.478 16 T N 1.413 115.658 114.554 -0.515 0.000 2.824 16 T HA 0.210 4.560 4.350 0.000 0.000 0.277 16 T C 1.286 175.701 174.700 -0.475 0.000 0.975 16 T CA 0.026 61.533 62.100 -0.988 0.000 0.966 16 T CB 1.304 69.218 68.868 -1.589 0.000 1.054 16 T HN 0.765 nan 8.240 nan 0.000 0.533 17 S N -0.104 115.370 115.700 -0.376 0.000 2.561 17 S HA 0.099 4.569 4.470 0.000 0.000 0.225 17 S C 0.884 175.463 174.600 -0.035 0.000 0.977 17 S CA -0.366 57.811 58.200 -0.037 0.000 0.926 17 S CB -0.522 62.796 63.200 0.196 0.000 0.769 17 S HN 0.635 nan 8.310 nan 0.000 0.533 18 I N 3.599 124.105 120.570 -0.107 0.000 2.436 18 I HA 0.208 4.378 4.170 0.000 0.000 0.289 18 I C -0.077 176.031 176.117 -0.015 0.000 1.083 18 I CA -0.611 60.677 61.300 -0.020 0.000 1.372 18 I CB 0.015 38.018 38.000 0.004 0.000 1.408 18 I HN 0.224 nan 8.210 nan 0.000 0.516 19 I N 7.843 128.417 120.570 0.008 0.000 2.301 19 I HA 0.074 4.244 4.170 0.000 0.000 0.292 19 I C 0.042 176.177 176.117 0.030 0.000 1.046 19 I CA -0.744 60.567 61.300 0.019 0.000 1.282 19 I CB 0.038 38.038 38.000 -0.000 0.000 1.409 19 I HN 0.406 nan 8.210 nan 0.000 0.484 20 Y N 7.947 128.248 120.300 0.002 0.000 2.537 20 Y HA 0.132 4.682 4.550 0.000 0.000 0.339 20 Y C 0.251 176.160 175.900 0.014 0.000 1.066 20 Y CA 0.418 58.533 58.100 0.025 0.000 1.357 20 Y CB 0.220 38.714 38.460 0.057 0.000 1.175 20 Y HN 0.511 nan 8.280 nan 0.000 0.525 21 N N 7.592 125.912 118.700 -0.634 0.000 2.384 21 N HA 0.338 5.078 4.740 0.000 0.000 0.301 21 N C -2.911 172.322 175.510 -0.462 0.000 1.133 21 N CA -2.002 50.825 53.050 -0.372 0.000 0.853 21 N CB 1.475 39.824 38.487 -0.229 0.000 1.241 21 N HN 0.365 nan 8.380 nan 0.000 0.502 22 P HA 0.020 nan 4.420 nan 0.000 0.260 22 P C 0.858 178.082 177.300 -0.128 0.000 1.172 22 P CA 0.981 64.034 63.100 -0.079 0.000 0.760 22 P CB 0.163 31.844 31.700 -0.031 0.000 0.773 23 G N 2.147 110.896 108.800 -0.084 0.000 2.199 23 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 23 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 23 G C 0.067 174.900 174.900 -0.112 0.000 0.982 23 G CA -0.222 44.830 45.100 -0.080 0.000 0.632 23 G HN 0.493 nan 8.290 nan 0.000 0.529 24 D N 0.354 120.597 120.400 -0.262 0.000 2.443 24 D HA 0.425 5.065 4.640 0.000 0.000 0.239 24 D C 0.603 176.907 176.300 0.007 0.000 1.136 24 D CA 0.341 54.184 54.000 -0.261 0.000 0.879 24 D CB 1.559 41.973 40.800 -0.642 0.000 1.195 24 D HN 0.252 nan 8.370 nan 0.000 0.443 25 V N 3.788 123.722 119.914 0.033 0.000 2.417 25 V HA 0.463 4.583 4.120 0.000 0.000 0.291 25 V C 0.397 176.568 176.094 0.129 0.000 1.024 25 V CA -0.790 61.563 62.300 0.089 0.000 0.861 25 V CB 1.040 32.867 31.823 0.007 0.000 0.985 25 V HN 0.365 nan 8.190 nan 0.000 0.436 26 I N 1.256 121.967 120.570 0.236 0.000 2.689 26 I HA 0.875 5.045 4.170 0.000 0.000 0.299 26 I C -0.420 175.779 176.117 0.136 0.000 1.059 26 I CA -0.375 61.048 61.300 0.205 0.000 1.055 26 I CB 2.723 40.905 38.000 0.303 0.000 1.243 26 I HN 0.435 nan 8.210 nan 0.000 0.425 27 T N 5.938 120.530 114.554 0.064 0.000 2.861 27 T HA 0.662 5.012 4.350 0.000 0.000 0.287 27 T C -0.427 174.305 174.700 0.054 0.000 1.003 27 T CA -0.373 61.747 62.100 0.033 0.000 0.977 27 T CB 1.588 70.433 68.868 -0.038 0.000 0.996 27 T HN 0.434 nan 8.240 nan 0.000 0.448 28 I N 2.649 123.243 120.570 0.039 0.000 2.499 28 I HA 0.510 4.680 4.170 0.000 0.000 0.288 28 I C -0.907 175.227 176.117 0.029 0.000 1.048 28 I CA -1.112 60.206 61.300 0.030 0.000 1.062 28 I CB 2.158 40.136 38.000 -0.037 0.000 1.238 28 I HN 0.253 nan 8.210 nan 0.000 0.426 29 V N 5.128 125.066 119.914 0.040 0.000 2.444 29 V HA 0.718 4.838 4.120 0.000 0.000 0.294 29 V C 0.043 176.137 176.094 0.001 0.000 1.022 29 V CA -0.443 61.867 62.300 0.016 0.000 0.850 29 V CB 1.613 33.455 31.823 0.030 0.000 0.992 29 V HN 0.832 nan 8.190 nan 0.000 0.426 30 A N 4.050 126.839 122.820 -0.052 0.000 2.342 30 A HA 1.024 5.344 4.320 0.000 0.000 0.323 30 A C -0.230 177.261 177.584 -0.154 0.000 1.125 30 A CA -0.139 51.849 52.037 -0.082 0.000 0.785 30 A CB 1.712 20.628 19.000 -0.140 0.000 1.221 30 A HN 1.441 nan 8.150 nan 0.000 0.463 31 A N 0.801 123.559 122.820 -0.104 0.000 2.566 31 A HA 1.027 5.348 4.320 0.000 0.000 0.292 31 A C 0.140 177.714 177.584 -0.016 0.000 1.112 31 A CA 0.029 51.979 52.037 -0.146 0.000 0.707 31 A CB 1.187 20.126 19.000 -0.102 0.000 1.302 31 A HN 2.845 nan 8.150 nan 0.000 0.409 32 G N -1.481 107.222 108.800 -0.162 0.000 2.316 32 G HA2 0.272 4.232 3.960 0.000 0.000 0.349 32 G HA3 0.272 4.232 3.960 0.000 0.000 0.349 32 G C -1.612 173.166 174.900 -0.203 0.000 1.274 32 G CA -0.334 44.721 45.100 -0.075 0.000 1.018 32 G HN 1.395 nan 8.290 nan 0.000 0.486 33 W N -0.114 121.382 121.300 0.327 0.000 2.998 33 W HA 0.788 5.448 4.660 0.000 0.000 0.335 33 W C 0.175 176.727 176.519 0.053 0.000 1.110 33 W CA -0.003 57.489 57.345 0.245 0.000 1.230 33 W CB 2.549 32.070 29.460 0.102 0.000 1.405 33 W HN 1.429 nan 8.180 nan 0.000 0.493 34 A N 1.631 124.652 122.820 0.335 0.000 2.610 34 A HA 0.847 5.167 4.320 0.000 0.000 0.291 34 A C -1.442 176.340 177.584 0.331 0.000 1.086 34 A CA -0.697 51.369 52.037 0.048 0.000 0.677 34 A CB 1.982 20.666 19.000 -0.527 0.000 1.278 34 A HN 0.456 nan 8.150 nan 0.000 0.414 35 S N -1.082 114.722 115.700 0.173 0.000 2.540 35 S HA 0.546 5.016 4.470 0.000 0.000 0.275 35 S C -0.256 174.466 174.600 0.203 0.000 1.123 35 S CA -0.166 58.232 58.200 0.331 0.000 0.907 35 S CB 0.886 64.183 63.200 0.162 0.000 1.081 35 S HN 1.508 nan 8.310 nan 0.000 0.476 36 Y N 2.348 122.795 120.300 0.246 0.000 2.529 36 Y HA 0.580 5.130 4.550 0.000 0.000 0.290 36 Y C 1.332 177.245 175.900 0.021 0.000 1.177 36 Y CA 0.476 58.648 58.100 0.119 0.000 1.305 36 Y CB -0.164 38.283 38.460 -0.022 0.000 1.047 36 Y HN 0.823 nan 8.280 nan 0.000 0.522 37 G N -0.846 107.847 108.800 -0.179 0.000 4.205 37 G HA2 -0.063 3.897 3.960 0.000 0.000 0.200 37 G HA3 -0.063 3.897 3.960 0.000 0.000 0.200 37 G C -2.204 172.604 174.900 -0.154 0.000 1.190 37 G CA -0.429 44.589 45.100 -0.137 0.000 0.861 37 G HN 0.252 nan 8.290 nan 0.000 0.326 38 P HA 0.212 nan 4.420 nan 0.000 0.270 38 P C 1.383 178.637 177.300 -0.076 0.000 1.227 38 P CA 1.203 64.240 63.100 -0.105 0.000 0.788 38 P CB 0.625 32.316 31.700 -0.015 0.000 0.926 39 T N -2.210 112.296 114.554 -0.079 0.000 2.788 39 T HA -0.166 4.184 4.350 0.000 0.000 0.268 39 T C 0.938 175.534 174.700 -0.173 0.000 1.044 39 T CA 0.708 62.746 62.100 -0.103 0.000 1.139 39 T CB -0.572 68.242 68.868 -0.090 0.000 0.867 39 T HN 0.503 nan 8.240 nan 0.000 0.454 40 Q N 1.392 121.039 119.800 -0.255 0.000 2.474 40 Q HA 0.187 4.527 4.340 0.000 0.000 0.256 40 Q C -0.696 174.908 176.000 -0.661 0.000 1.048 40 Q CA 0.259 55.752 55.803 -0.517 0.000 0.922 40 Q CB 0.437 28.770 28.738 -0.674 0.000 1.288 40 Q HN 0.395 nan 8.270 nan 0.000 0.484 41 K N 1.904 121.862 120.400 -0.737 0.000 2.385 41 K HA 0.471 4.791 4.320 0.000 0.000 0.248 41 K C -1.276 175.132 176.600 -0.319 0.000 0.955 41 K CA -0.759 55.338 56.287 -0.317 0.000 0.816 41 K CB 1.568 34.049 32.500 -0.031 0.000 1.250 41 K HN 0.570 nan 8.250 nan 0.000 0.434 42 W N 0.055 121.639 121.300 0.473 0.000 2.962 42 W HA 0.367 5.027 4.660 0.000 0.000 0.341 42 W C 0.293 177.173 176.519 0.601 0.000 1.155 42 W CA -1.011 56.655 57.345 0.535 0.000 1.165 42 W CB 1.764 31.452 29.460 0.380 0.000 1.435 42 W HN 0.756 nan 8.180 nan 0.000 0.546 43 G N 1.213 110.333 108.800 0.534 0.000 2.588 43 G HA2 0.225 4.185 3.960 0.000 0.000 0.278 43 G HA3 0.225 4.185 3.960 0.000 0.000 0.278 43 G C -1.760 173.172 174.900 0.054 0.000 1.307 43 G CA -0.710 44.412 45.100 0.037 0.000 1.016 43 G HN 0.114 nan 8.290 nan 0.000 0.503 44 P HA -0.038 nan 4.420 nan 0.000 0.228 44 P C 1.203 178.344 177.300 -0.266 0.000 1.151 44 P CA 0.996 63.574 63.100 -0.871 0.000 0.770 44 P CB 0.194 31.310 31.700 -0.973 0.000 0.786 45 Q N -0.885 118.868 119.800 -0.079 0.000 2.451 45 Q HA 0.227 4.567 4.340 0.000 0.000 0.206 45 Q C 1.192 177.294 176.000 0.170 0.000 0.947 45 Q CA 0.363 56.196 55.803 0.049 0.000 0.937 45 Q CB -0.178 28.619 28.738 0.097 0.000 1.025 45 Q HN 0.185 nan 8.270 nan 0.000 0.511 46 G N 2.012 110.924 108.800 0.186 0.000 2.598 46 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 46 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 46 G C -0.881 174.024 174.900 0.008 0.000 1.302 46 G CA -0.161 45.023 45.100 0.141 0.000 0.903 46 G HN 0.338 nan 8.290 nan 0.000 0.575 47 D N 0.529 120.693 120.400 -0.392 0.000 2.412 47 D HA 0.413 5.053 4.640 0.000 0.000 0.224 47 D C 1.817 177.724 176.300 -0.655 0.000 1.093 47 D CA -0.336 53.264 54.000 -0.667 0.000 0.850 47 D CB 0.544 40.628 40.800 -1.194 0.000 1.046 47 D HN 0.650 nan 8.370 nan 0.000 0.507 48 R N 2.446 122.486 120.500 -0.767 0.000 2.285 48 R HA 0.020 4.360 4.340 0.000 0.000 0.213 48 R C 0.671 176.543 176.300 -0.713 0.000 1.068 48 R CA 0.921 56.138 56.100 -1.471 0.000 1.004 48 R CB -0.009 29.727 30.300 -0.941 0.000 0.873 48 R HN 0.344 nan 8.270 nan 0.000 0.467 49 E N 0.031 120.033 120.200 -0.330 0.000 2.474 49 E HA -0.018 4.332 4.350 0.000 0.000 0.194 49 E C -0.445 176.119 176.600 -0.061 0.000 1.041 49 E CA -0.042 56.283 56.400 -0.124 0.000 0.874 49 E CB 0.170 29.869 29.700 -0.002 0.000 0.914 49 E HN 0.345 nan 8.360 nan 0.000 0.498 50 H N 2.109 121.038 119.070 -0.234 0.000 2.527 50 H HA 0.147 4.703 4.556 0.000 0.000 0.321 50 H C -2.086 173.162 175.328 -0.134 0.000 1.087 50 H CA -2.213 53.721 56.048 -0.190 0.000 1.337 50 H CB 0.721 30.269 29.762 -0.357 0.000 1.440 50 H HN -0.099 nan 8.280 nan 0.000 0.490 51 P HA 0.046 nan 4.420 nan 0.000 0.274 51 P C -0.530 176.641 177.300 -0.215 0.000 1.237 51 P CA -0.425 62.517 63.100 -0.264 0.000 0.793 51 P CB 0.875 32.421 31.700 -0.256 0.000 0.977 52 D N 1.348 121.704 120.400 -0.075 0.000 2.352 52 D HA 0.024 4.664 4.640 0.000 0.000 0.245 52 D C 0.104 176.391 176.300 -0.022 0.000 1.224 52 D CA 0.236 54.230 54.000 -0.009 0.000 0.879 52 D CB 0.292 41.124 40.800 0.053 0.000 1.057 52 D HN 0.219 nan 8.370 nan 0.000 0.491 53 Q N 2.202 121.995 119.800 -0.012 0.000 2.225 53 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 53 Q C 0.490 176.520 176.000 0.050 0.000 0.872 53 Q CA -0.335 55.468 55.803 0.000 0.000 1.042 53 Q CB 0.852 29.584 28.738 -0.010 0.000 1.142 53 Q HN 0.703 nan 8.270 nan 0.000 0.463 54 G N 1.001 109.873 108.800 0.119 0.000 2.327 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.159 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.159 54 G C -0.266 174.721 174.900 0.145 0.000 1.056 54 G CA -0.652 44.564 45.100 0.193 0.000 0.751 54 G HN 0.242 nan 8.290 nan 0.000 0.488 55 L N 0.463 121.758 121.223 0.120 0.000 2.461 55 L HA 0.332 4.672 4.340 0.000 0.000 0.272 55 L C 2.499 179.179 176.870 -0.318 0.000 1.197 55 L CA -0.076 54.706 54.840 -0.098 0.000 0.836 55 L CB 0.478 42.479 42.059 -0.096 0.000 1.105 55 L HN 0.421 nan 8.230 nan 0.000 0.477 56 I N -0.661 119.806 120.570 -0.172 0.000 2.454 56 I HA -0.109 4.061 4.170 0.000 0.000 0.254 56 I C 0.868 176.824 176.117 -0.268 0.000 1.156 56 I CA 0.858 62.060 61.300 -0.163 0.000 1.433 56 I CB -0.052 37.941 38.000 -0.011 0.000 1.082 56 I HN 0.487 nan 8.210 nan 0.000 0.432 57 C N 2.289 121.414 119.300 -0.292 0.000 2.356 57 C HA 0.447 4.907 4.460 0.000 0.000 0.324 57 C C 1.312 176.132 174.990 -0.282 0.000 1.167 57 C CA -0.639 58.219 59.018 -0.266 0.000 1.420 57 C CB 0.195 27.843 27.740 -0.154 0.000 2.036 57 C HN 0.398 nan 8.230 nan 0.000 0.435 58 H N 1.564 120.597 119.070 -0.062 0.000 2.555 58 H HA 0.049 4.605 4.556 0.000 0.000 0.269 58 H C 0.741 176.006 175.328 -0.105 0.000 0.988 58 H CA 0.816 56.821 56.048 -0.072 0.000 1.178 58 H CB 0.227 29.958 29.762 -0.052 0.000 1.373 58 H HN 0.706 nan 8.280 nan 0.000 0.588 59 D N 0.336 120.713 120.400 -0.038 0.000 2.342 59 D HA 0.320 4.960 4.640 0.000 0.000 0.221 59 D C 0.398 176.581 176.300 -0.195 0.000 1.101 59 D CA 0.127 54.067 54.000 -0.100 0.000 0.837 59 D CB 0.569 41.325 40.800 -0.073 0.000 0.938 59 D HN 0.266 nan 8.370 nan 0.000 0.508 60 A N -0.192 122.497 122.820 -0.218 0.000 2.556 60 A HA 0.565 4.885 4.320 0.000 0.000 0.294 60 A C -0.853 176.568 177.584 -0.271 0.000 1.091 60 A CA -0.680 51.177 52.037 -0.301 0.000 0.704 60 A CB 0.975 19.857 19.000 -0.197 0.000 1.300 60 A HN -0.113 nan 8.150 nan 0.000 0.406 61 F N 0.058 119.941 119.950 -0.112 0.000 2.490 61 F HA 0.338 4.865 4.527 0.000 0.000 0.336 61 F C 1.420 177.075 175.800 -0.241 0.000 1.178 61 F CA -0.544 57.365 58.000 -0.153 0.000 1.301 61 F CB 0.391 39.306 39.000 -0.141 0.000 1.175 61 F HN 0.602 nan 8.300 nan 0.000 0.593 62 C N 2.668 121.916 119.300 -0.086 0.000 2.590 62 C HA 0.384 4.844 4.460 0.000 0.000 0.411 62 C C 1.337 176.031 174.990 -0.493 0.000 1.420 62 C CA 0.926 59.710 59.018 -0.389 0.000 1.643 62 C CB -1.393 25.988 27.740 -0.598 0.000 2.528 62 C HN 1.174 nan 8.230 nan 0.000 0.606 63 G N 4.126 112.572 108.800 -0.590 0.000 2.157 63 G HA2 0.016 3.976 3.960 0.000 0.000 0.248 63 G HA3 0.016 3.976 3.960 0.000 0.000 0.248 63 G C 0.220 174.955 174.900 -0.275 0.000 0.979 63 G CA 0.272 44.997 45.100 -0.625 0.000 0.650 63 G HN 1.690 nan 8.290 nan 0.000 0.529 64 A N -0.422 122.274 122.820 -0.206 0.000 2.332 64 A HA 0.765 5.085 4.320 0.000 0.000 0.258 64 A C 0.329 177.903 177.584 -0.017 0.000 1.087 64 A CA -0.030 51.975 52.037 -0.053 0.000 0.802 64 A CB 0.835 19.796 19.000 -0.065 0.000 1.042 64 A HN 1.432 nan 8.150 nan 0.000 0.489 65 L N 2.323 123.551 121.223 0.010 0.000 2.331 65 L HA 0.555 4.895 4.340 0.000 0.000 0.278 65 L C 0.076 176.928 176.870 -0.030 0.000 1.106 65 L CA 0.320 55.199 54.840 0.065 0.000 0.824 65 L CB 0.955 43.006 42.059 -0.014 0.000 1.142 65 L HN 0.832 nan 8.230 nan 0.000 0.443 66 V N 3.387 123.297 119.914 -0.005 0.000 3.167 66 V HA 0.766 4.886 4.120 0.000 0.000 0.310 66 V C -0.555 175.507 176.094 -0.052 0.000 1.207 66 V CA -0.864 61.400 62.300 -0.060 0.000 1.059 66 V CB 1.998 33.779 31.823 -0.071 0.000 1.079 66 V HN 1.003 nan 8.190 nan 0.000 0.446 67 M N 0.359 119.904 119.600 -0.093 0.000 2.618 67 M HA 0.738 5.218 4.480 0.000 0.000 0.281 67 M C -1.497 174.752 176.300 -0.085 0.000 1.267 67 M CA -0.837 54.406 55.300 -0.095 0.000 0.845 67 M CB 2.691 35.204 32.600 -0.145 0.000 1.732 67 M HN 0.643 nan 8.290 nan 0.000 0.461 68 K N 1.801 122.157 120.400 -0.074 0.000 2.203 68 K HA 0.741 5.061 4.320 0.000 0.000 0.251 68 K C -1.317 175.247 176.600 -0.059 0.000 0.944 68 K CA -0.670 55.582 56.287 -0.059 0.000 0.829 68 K CB 2.695 35.168 32.500 -0.045 0.000 1.125 68 K HN 0.696 nan 8.250 nan 0.000 0.430 69 I N 2.153 122.700 120.570 -0.039 0.000 2.382 69 I HA 0.196 4.366 4.170 0.000 0.000 0.286 69 I C 0.900 177.020 176.117 0.006 0.000 1.002 69 I CA -0.060 61.230 61.300 -0.015 0.000 1.135 69 I CB 1.165 39.148 38.000 -0.028 0.000 1.288 69 I HN 1.011 nan 8.210 nan 0.000 0.448 70 G N 6.648 115.455 108.800 0.012 0.000 2.622 70 G HA2 -0.316 3.645 3.960 0.000 0.000 0.307 70 G HA3 -0.316 3.645 3.960 0.000 0.000 0.307 70 G C 0.351 175.249 174.900 -0.004 0.000 1.226 70 G CA 0.126 45.231 45.100 0.010 0.000 0.997 70 G HN 0.654 nan 8.290 nan 0.000 0.551 71 N N 1.813 120.512 118.700 -0.001 0.000 2.635 71 N HA 0.371 5.111 4.740 0.000 0.000 0.307 71 N C 0.752 176.259 175.510 -0.005 0.000 1.433 71 N CA 0.682 53.728 53.050 -0.007 0.000 0.973 71 N CB 0.675 39.158 38.487 -0.006 0.000 1.304 71 N HN 0.915 nan 8.380 nan 0.000 0.507 72 S N -1.134 114.563 115.700 -0.005 0.000 2.596 72 S HA 0.397 4.867 4.470 0.000 0.000 0.260 72 S C 1.115 175.708 174.600 -0.012 0.000 1.336 72 S CA -0.512 57.684 58.200 -0.006 0.000 0.993 72 S CB 0.866 64.063 63.200 -0.004 0.000 0.923 72 S HN 0.234 nan 8.310 nan 0.000 0.567 73 G N 0.459 109.253 108.800 -0.011 0.000 2.684 73 G HA2 0.418 4.378 3.960 0.000 0.000 0.255 73 G HA3 0.418 4.378 3.960 0.000 0.000 0.255 73 G C 0.269 175.151 174.900 -0.030 0.000 1.219 73 G CA -0.180 44.909 45.100 -0.018 0.000 0.901 73 G HN 1.171 nan 8.290 nan 0.000 0.548 74 T N -1.702 112.826 114.554 -0.043 0.000 2.930 74 T HA 0.460 4.810 4.350 0.000 0.000 0.306 74 T C 0.133 174.797 174.700 -0.060 0.000 1.045 74 T CA -0.123 61.942 62.100 -0.058 0.000 1.134 74 T CB 0.601 69.424 68.868 -0.075 0.000 0.961 74 T HN 0.313 nan 8.240 nan 0.000 0.545 75 I N 3.778 124.302 120.570 -0.077 0.000 2.498 75 I HA 0.370 4.540 4.170 0.000 0.000 0.290 75 I C -2.496 173.543 176.117 -0.131 0.000 1.032 75 I CA -3.161 58.086 61.300 -0.088 0.000 1.073 75 I CB 2.408 40.348 38.000 -0.099 0.000 1.251 75 I HN 0.411 nan 8.210 nan 0.000 0.426 76 P HA 0.079 nan 4.420 nan 0.000 0.268 76 P C 0.321 177.499 177.300 -0.202 0.000 1.204 76 P CA -0.035 62.975 63.100 -0.149 0.000 0.768 76 P CB 1.203 32.821 31.700 -0.137 0.000 0.842 77 V N 1.526 121.327 119.914 -0.189 0.000 2.911 77 V HA 0.007 4.127 4.120 0.000 0.000 0.237 77 V C 1.073 177.062 176.094 -0.176 0.000 1.156 77 V CA 0.535 62.706 62.300 -0.215 0.000 1.180 77 V CB -0.907 30.804 31.823 -0.186 0.000 0.932 77 V HN 0.643 nan 8.190 nan 0.000 0.483 78 N N 0.615 119.221 118.700 -0.156 0.000 1.192 78 N HA -0.286 4.454 4.740 0.000 0.000 0.127 78 N C 1.463 176.857 175.510 -0.194 0.000 0.811 78 N CA 2.638 55.594 53.050 -0.156 0.000 0.897 78 N CB -1.369 37.049 38.487 -0.115 0.000 1.110 78 N HN 0.555 nan 8.380 nan 0.000 0.573 79 T N -1.537 112.922 114.554 -0.159 0.000 3.007 79 T HA 0.370 4.720 4.350 0.000 0.000 0.270 79 T C 1.064 175.691 174.700 -0.122 0.000 1.107 79 T CA 1.681 63.684 62.100 -0.162 0.000 1.118 79 T CB -0.303 68.497 68.868 -0.113 0.000 0.889 79 T HN 1.261 nan 8.240 nan 0.000 0.506 80 G N 0.036 108.769 108.800 -0.111 0.000 2.369 80 G HA2 0.375 4.335 3.960 0.000 0.000 0.295 80 G HA3 0.375 4.335 3.960 0.000 0.000 0.295 80 G C -2.243 172.608 174.900 -0.083 0.000 1.298 80 G CA -1.044 44.006 45.100 -0.083 0.000 0.940 80 G HN 0.413 nan 8.290 nan 0.000 0.536 81 L N -0.244 120.946 121.223 -0.055 0.000 2.438 81 L HA 0.619 4.959 4.340 0.000 0.000 0.270 81 L C -1.223 175.729 176.870 0.138 0.000 0.972 81 L CA -0.648 54.162 54.840 -0.049 0.000 0.831 81 L CB 2.350 44.211 42.059 -0.330 0.000 1.273 81 L HN 0.562 nan 8.230 nan 0.000 0.405 82 F N 4.027 124.018 119.950 0.069 0.000 2.388 82 F HA 0.470 4.997 4.527 0.000 0.000 0.358 82 F C 0.727 176.616 175.800 0.149 0.000 1.122 82 F CA -0.463 57.591 58.000 0.089 0.000 1.056 82 F CB 0.490 39.526 39.000 0.061 0.000 1.155 82 F HN 0.479 nan 8.300 nan 0.000 0.461 83 R N 3.770 124.066 120.500 -0.341 0.000 3.188 83 R HA -0.273 4.067 4.340 0.000 0.000 0.247 83 R C -1.432 174.902 176.300 0.057 0.000 0.918 83 R CA 0.756 56.708 56.100 -0.246 0.000 0.629 83 R CB -1.468 28.527 30.300 -0.510 0.000 1.087 83 R HN 0.719 nan 8.270 nan 0.000 0.462 84 W N 1.098 122.369 121.300 -0.049 0.000 2.520 84 W HA 0.527 5.187 4.660 0.000 0.000 0.323 84 W C -0.605 175.931 176.519 0.029 0.000 1.062 84 W CA -0.666 56.678 57.345 -0.002 0.000 1.215 84 W CB 1.205 30.663 29.460 -0.003 0.000 1.340 84 W HN -0.038 nan 8.180 nan 0.000 0.516 85 V N 6.467 126.009 119.914 -0.621 0.000 2.555 85 V HA 0.658 4.778 4.120 0.000 0.000 0.302 85 V C 0.674 176.001 176.094 -1.280 0.000 1.038 85 V CA -0.942 61.010 62.300 -0.581 0.000 0.887 85 V CB 0.732 32.397 31.823 -0.263 0.000 0.991 85 V HN 0.832 nan 8.190 nan 0.000 0.434 89 N N -0.188 118.506 118.700 -0.009 0.000 2.693 89 N HA -0.183 4.557 4.740 0.000 0.000 0.249 89 N C -0.180 175.352 175.510 0.037 0.000 1.119 89 N CA 1.052 54.112 53.050 0.017 0.000 0.717 89 N CB -1.098 37.394 38.487 0.009 0.000 1.071 89 N HN 0.433 nan 8.380 nan 0.000 0.555 90 V N -1.301 118.631 119.914 0.029 0.000 2.881 90 V HA 0.594 4.714 4.120 0.000 0.000 0.303 90 V C 0.393 176.560 176.094 0.123 0.000 1.070 90 V CA 0.291 62.615 62.300 0.040 0.000 1.074 90 V CB 1.562 33.386 31.823 0.002 0.000 1.012 90 V HN 0.430 nan 8.190 nan 0.000 0.482 91 Q N 2.707 122.587 119.800 0.134 0.000 2.756 91 Q HA 0.728 5.068 4.340 0.000 0.000 0.295 91 Q C -0.280 175.805 176.000 0.142 0.000 0.903 91 Q CA -0.568 55.372 55.803 0.230 0.000 0.768 91 Q CB 1.420 30.259 28.738 0.168 0.000 1.472 91 Q HN 2.258 nan 8.270 nan 0.000 0.416 92 G N -0.078 108.811 108.800 0.149 0.000 2.422 92 G HA2 0.373 4.333 3.960 0.000 0.000 0.607 92 G HA3 0.373 4.333 3.960 0.000 0.000 0.607 92 G C -0.802 174.143 174.900 0.075 0.000 1.270 92 G CA -0.269 44.878 45.100 0.079 0.000 0.992 92 G HN 1.358 nan 8.290 nan 0.000 0.499 93 A N -0.511 122.322 122.820 0.023 0.000 2.511 93 A HA 0.544 4.864 4.320 0.000 0.000 0.242 93 A C 0.695 178.261 177.584 -0.030 0.000 1.069 93 A CA 0.416 52.444 52.037 -0.014 0.000 0.763 93 A CB -0.179 18.797 19.000 -0.040 0.000 1.001 93 A HN 1.134 nan 8.150 nan 0.000 0.498 94 I N 2.434 122.962 120.570 -0.070 0.000 2.325 94 I HA 0.193 4.363 4.170 0.000 0.000 0.291 94 I C 0.131 176.135 176.117 -0.187 0.000 1.019 94 I CA 0.162 61.396 61.300 -0.110 0.000 1.302 94 I CB 1.190 39.118 38.000 -0.119 0.000 1.401 94 I HN 0.542 nan 8.210 nan 0.000 0.485 95 T N 7.568 122.037 114.554 -0.141 0.000 2.771 95 T HA 0.540 4.890 4.350 0.000 0.000 0.281 95 T C -0.103 174.529 174.700 -0.114 0.000 0.982 95 T CA -0.495 61.522 62.100 -0.138 0.000 0.978 95 T CB 0.975 69.790 68.868 -0.088 0.000 0.930 95 T HN 0.276 nan 8.240 nan 0.000 0.447 96 L N 4.550 125.708 121.223 -0.109 0.000 2.307 96 L HA 0.670 5.010 4.340 0.000 0.000 0.282 96 L C -0.422 176.475 176.870 0.044 0.000 1.051 96 L CA -0.805 54.018 54.840 -0.028 0.000 0.804 96 L CB 0.963 43.023 42.059 0.003 0.000 1.197 96 L HN 0.519 nan 8.230 nan 0.000 0.431 97 I N 1.453 122.074 120.570 0.084 0.000 2.686 97 I HA 0.270 4.440 4.170 0.000 0.000 0.295 97 I C -0.985 175.286 176.117 0.258 0.000 1.114 97 I CA -0.859 60.530 61.300 0.149 0.000 1.038 97 I CB 2.054 40.107 38.000 0.088 0.000 1.238 97 I HN 0.333 nan 8.210 nan 0.000 0.420 98 Y N 4.145 124.574 120.300 0.216 0.000 2.442 98 Y HA 0.173 4.723 4.550 0.000 0.000 0.330 98 Y C 0.499 176.528 175.900 0.215 0.000 1.129 98 Y CA 0.006 58.246 58.100 0.233 0.000 1.365 98 Y CB 0.498 39.079 38.460 0.201 0.000 1.233 98 Y HN 0.535 nan 8.280 nan 0.000 0.529 99 N N 5.101 123.647 118.700 -0.256 0.000 2.399 99 N HA 0.115 4.855 4.740 0.000 0.000 0.259 99 N C -1.325 173.964 175.510 -0.368 0.000 1.160 99 N CA 0.359 53.267 53.050 -0.236 0.000 0.946 99 N CB -0.000 38.347 38.487 -0.233 0.000 1.156 99 N HN 0.731 nan 8.380 nan 0.000 0.489 100 D N 1.129 121.397 120.400 -0.220 0.000 2.677 100 D HA 0.342 4.982 4.640 0.000 0.000 0.298 100 D C -1.091 175.136 176.300 -0.122 0.000 1.250 100 D CA -0.464 53.331 54.000 -0.342 0.000 0.888 100 D CB 1.561 41.888 40.800 -0.788 0.000 1.397 100 D HN 0.050 nan 8.370 nan 0.000 0.461 101 V N 2.245 122.108 119.914 -0.084 0.000 2.583 101 V HA 0.329 4.449 4.120 0.000 0.000 0.287 101 V C -1.933 174.269 176.094 0.180 0.000 1.051 101 V CA -1.239 61.090 62.300 0.048 0.000 1.010 101 V CB 1.102 32.950 31.823 0.043 0.000 0.988 101 V HN 0.453 nan 8.190 nan 0.000 0.478 102 P HA 0.137 nan 4.420 nan 0.000 0.264 102 P C 0.936 178.350 177.300 0.189 0.000 1.183 102 P CA 1.342 64.579 63.100 0.228 0.000 0.763 102 P CB 0.422 32.191 31.700 0.115 0.000 0.807 103 G N 2.224 111.151 108.800 0.212 0.000 2.162 103 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 103 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 103 G C 0.574 175.578 174.900 0.173 0.000 0.976 103 G CA 0.653 45.848 45.100 0.158 0.000 0.655 103 G HN 0.740 nan 8.290 nan 0.000 0.533 104 T N -3.566 111.120 114.554 0.221 0.000 3.228 104 T HA 0.447 4.797 4.350 0.000 0.000 0.278 104 T C 1.297 176.069 174.700 0.120 0.000 1.014 104 T CA 0.308 62.489 62.100 0.134 0.000 0.904 104 T CB -0.035 68.876 68.868 0.073 0.000 1.110 104 T HN 0.217 nan 8.240 nan 0.000 0.541 105 Y N 1.558 121.903 120.300 0.076 0.000 2.519 105 Y HA 0.326 4.876 4.550 0.000 0.000 0.287 105 Y C 2.528 178.458 175.900 0.049 0.000 1.128 105 Y CA 0.434 58.583 58.100 0.080 0.000 1.282 105 Y CB -0.393 38.110 38.460 0.070 0.000 1.027 105 Y HN 0.457 nan 8.280 nan 0.000 0.551 106 G N 0.594 109.498 108.800 0.172 0.000 2.470 106 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 106 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 106 G C 1.346 176.283 174.900 0.060 0.000 1.121 106 G CA 1.065 46.226 45.100 0.101 0.000 0.766 106 G HN 0.468 nan 8.290 nan 0.000 0.553 107 N N 0.463 119.195 118.700 0.052 0.000 2.268 107 N HA 0.043 4.783 4.740 0.000 0.000 0.204 107 N C -0.161 175.351 175.510 0.003 0.000 1.124 107 N CA -0.384 52.680 53.050 0.023 0.000 0.838 107 N CB -0.289 38.212 38.487 0.023 0.000 0.994 107 N HN 0.023 nan 8.380 nan 0.000 0.489 108 N N 0.658 119.359 118.700 0.002 0.000 2.483 108 N HA 0.283 5.023 4.740 0.000 0.000 0.269 108 N C -0.182 175.272 175.510 -0.093 0.000 1.209 108 N CA -0.144 52.873 53.050 -0.054 0.000 0.969 108 N CB 1.278 39.707 38.487 -0.096 0.000 1.173 108 N HN 0.417 nan 8.380 nan 0.000 0.475 109 S N -1.711 113.903 115.700 -0.144 0.000 2.607 109 S HA 0.859 5.329 4.470 0.000 0.000 0.273 109 S C 0.089 174.581 174.600 -0.181 0.000 1.148 109 S CA -0.187 57.936 58.200 -0.129 0.000 0.833 109 S CB 1.512 64.668 63.200 -0.073 0.000 1.130 109 S HN 0.977 nan 8.310 nan 0.000 0.470 110 G N 0.651 109.367 108.800 -0.140 0.000 2.725 110 G HA2 0.356 4.316 3.960 0.000 0.000 0.220 110 G HA3 0.356 4.316 3.960 0.000 0.000 0.220 110 G C -0.212 174.540 174.900 -0.246 0.000 1.357 110 G CA 0.247 45.265 45.100 -0.137 0.000 0.866 110 G HN 2.542 nan 8.290 nan 0.000 0.548 111 S N -1.848 113.692 115.700 -0.266 0.000 2.615 111 S HA 0.771 5.241 4.470 0.000 0.000 0.268 111 S C -1.449 172.987 174.600 -0.273 0.000 1.146 111 S CA -0.784 57.232 58.200 -0.307 0.000 0.818 111 S CB 1.749 64.889 63.200 -0.100 0.000 1.111 111 S HN 1.564 nan 8.310 nan 0.000 0.465 112 F N 1.422 121.413 119.950 0.069 0.000 2.507 112 F HA 0.727 5.254 4.527 0.000 0.000 0.325 112 F C 0.690 176.522 175.800 0.053 0.000 1.116 112 F CA -0.961 57.073 58.000 0.056 0.000 0.930 112 F CB 2.106 41.157 39.000 0.086 0.000 1.146 112 F HN 0.716 nan 8.300 nan 0.000 0.447 113 S N 2.679 118.511 115.700 0.220 0.000 2.489 113 S HA 0.727 5.197 4.470 0.000 0.000 0.277 113 S C -0.950 173.713 174.600 0.104 0.000 1.230 113 S CA -0.339 57.925 58.200 0.106 0.000 1.053 113 S CB 0.224 63.454 63.200 0.050 0.000 0.955 113 S HN 0.403 nan 8.310 nan 0.000 0.488 114 V N 6.073 126.047 119.914 0.099 0.000 2.638 114 V HA 0.496 4.616 4.120 0.000 0.000 0.306 114 V C -0.435 175.720 176.094 0.101 0.000 1.052 114 V CA -1.119 61.273 62.300 0.154 0.000 0.885 114 V CB 2.090 34.101 31.823 0.313 0.000 0.999 114 V HN 0.845 nan 8.190 nan 0.000 0.424 115 N N 4.042 122.803 118.700 0.102 0.000 2.400 115 N HA 0.663 5.403 4.740 0.000 0.000 0.288 115 N C -1.126 174.498 175.510 0.189 0.000 1.024 115 N CA -0.295 52.818 53.050 0.106 0.000 0.894 115 N CB 2.448 40.962 38.487 0.045 0.000 1.173 115 N HN 0.569 nan 8.380 nan 0.000 0.487 116 I N 0.829 121.561 120.570 0.270 0.000 2.447 116 I HA 0.437 4.607 4.170 0.000 0.000 0.287 116 I C 0.510 176.733 176.117 0.176 0.000 1.023 116 I CA -0.840 60.591 61.300 0.219 0.000 1.083 116 I CB 2.118 40.259 38.000 0.236 0.000 1.245 116 I HN 0.358 nan 8.210 nan 0.000 0.434 117 G N 4.763 113.633 108.800 0.116 0.000 2.498 117 G HA2 0.561 4.521 3.960 0.000 0.000 0.312 117 G HA3 0.561 4.521 3.960 0.000 0.000 0.312 117 G C -1.090 173.855 174.900 0.076 0.000 1.230 117 G CA -0.719 44.434 45.100 0.088 0.000 0.968 117 G HN 0.448 nan 8.290 nan 0.000 0.481 118 K N 1.501 121.936 120.400 0.058 0.000 2.211 118 K HA 0.241 4.561 4.320 0.000 0.000 0.275 118 K C -0.682 175.926 176.600 0.013 0.000 1.024 118 K CA -0.571 55.739 56.287 0.040 0.000 0.887 118 K CB 1.425 33.937 32.500 0.019 0.000 1.084 118 K HN 0.470 nan 8.250 nan 0.000 0.463 119 D N 2.152 122.551 120.400 -0.001 0.000 2.411 119 D HA 0.038 4.678 4.640 0.000 0.000 0.251 119 D C 0.301 176.586 176.300 -0.026 0.000 1.201 119 D CA -0.150 53.832 54.000 -0.029 0.000 0.996 119 D CB 0.802 41.560 40.800 -0.069 0.000 1.101 119 D HN 0.318 nan 8.370 nan 0.000 0.504 120 Q N -0.030 119.753 119.800 -0.030 0.000 2.364 120 Q HA 0.300 4.640 4.340 0.000 0.000 0.267 120 Q C 0.009 175.991 176.000 -0.029 0.000 0.999 120 Q CA 0.178 55.967 55.803 -0.024 0.000 0.886 120 Q CB 0.908 29.635 28.738 -0.019 0.000 1.243 120 Q HN 0.465 nan 8.270 nan 0.000 0.415 121 S N 0.000 115.683 115.700 -0.028 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 121 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517