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_F DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV 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 0.000 177.698 177.584 0.190 0.000 1.274 1 A CA 0.000 52.109 52.037 0.120 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 W N 1.729 123.040 121.300 0.018 0.000 2.819 2 W HA 0.746 5.406 4.660 0.000 0.000 0.337 2 W C -0.628 175.902 176.519 0.018 0.000 1.077 2 W CA -0.378 56.978 57.345 0.019 0.000 1.226 2 W CB 1.596 31.069 29.460 0.022 0.000 1.419 2 W HN 0.815 nan 8.180 nan 0.000 0.502 3 K N 4.248 124.182 120.400 -0.776 0.000 2.482 3 K HA 0.763 5.083 4.320 0.000 0.000 0.251 3 K C -0.558 175.191 176.600 -1.419 0.000 0.936 3 K CA -0.601 55.202 56.287 -0.807 0.000 0.791 3 K CB 1.648 33.925 32.500 -0.371 0.000 1.213 3 K HN 0.792 nan 8.250 nan 0.000 0.428 4 G N 1.995 110.067 108.800 -1.212 0.000 2.430 4 G HA2 0.230 4.190 3.960 0.000 0.000 0.300 4 G HA3 0.230 4.190 3.960 0.000 0.000 0.300 4 G C -1.714 173.096 174.900 -0.150 0.000 1.330 4 G CA -0.674 43.953 45.100 -0.788 0.000 0.813 4 G HN 0.442 nan 8.290 nan 0.000 0.487 5 E N -0.475 119.757 120.200 0.052 0.000 2.202 5 E HA 0.554 4.904 4.350 0.000 0.000 0.272 5 E C -0.834 175.905 176.600 0.231 0.000 0.951 5 E CA -0.727 55.755 56.400 0.136 0.000 0.813 5 E CB 2.682 32.421 29.700 0.065 0.000 1.151 5 E HN 0.251 nan 8.360 nan 0.000 0.398 6 V N 3.288 123.331 119.914 0.215 0.000 2.350 6 V HA 0.146 4.266 4.120 0.000 0.000 0.285 6 V C -0.270 175.862 176.094 0.063 0.000 1.014 6 V CA -0.895 61.516 62.300 0.186 0.000 0.831 6 V CB 0.957 32.935 31.823 0.258 0.000 1.000 6 V HN 0.453 nan 8.190 nan 0.000 0.433 7 L N 3.799 125.039 121.223 0.029 0.000 2.410 7 L HA 0.323 4.663 4.340 0.000 0.000 0.273 7 L C 1.590 178.390 176.870 -0.117 0.000 1.152 7 L CA 0.719 55.524 54.840 -0.059 0.000 0.855 7 L CB 0.645 42.691 42.059 -0.021 0.000 1.129 7 L HN 0.757 nan 8.230 nan 0.000 0.463 8 A N 3.742 126.348 122.820 -0.357 0.000 2.019 8 A HA -0.167 4.153 4.320 0.000 0.000 0.219 8 A C 1.502 178.953 177.584 -0.221 0.000 1.164 8 A CA 1.540 53.140 52.037 -0.727 0.000 0.644 8 A CB -0.645 17.606 19.000 -1.250 0.000 0.805 8 A HN 0.890 nan 8.150 nan 0.000 0.449 9 N N -0.418 118.246 118.700 -0.060 0.000 2.322 9 N HA -0.016 4.724 4.740 0.000 0.000 0.194 9 N C -0.178 175.439 175.510 0.178 0.000 1.126 9 N CA 0.056 53.176 53.050 0.116 0.000 0.845 9 N CB -0.610 37.899 38.487 0.038 0.000 0.976 9 N HN 0.252 nan 8.380 nan 0.000 0.475 10 N N 1.488 120.272 118.700 0.140 0.000 2.602 10 N HA 0.030 4.770 4.740 0.000 0.000 0.238 10 N C 0.570 176.044 175.510 -0.060 0.000 1.084 10 N CA -0.114 52.963 53.050 0.045 0.000 0.952 10 N CB 0.669 39.179 38.487 0.038 0.000 1.244 10 N HN 0.276 nan 8.380 nan 0.000 0.512 11 E N 2.777 122.795 120.200 -0.304 0.000 2.150 11 E HA -0.139 4.211 4.350 0.000 0.000 0.193 11 E C 1.328 177.684 176.600 -0.406 0.000 0.985 11 E CA 1.015 56.917 56.400 -0.829 0.000 0.814 11 E CB 0.142 29.383 29.700 -0.766 0.000 0.752 11 E HN 0.698 nan 8.360 nan 0.000 0.466 12 A N 0.651 123.348 122.820 -0.204 0.000 1.969 12 A HA 0.172 4.492 4.320 0.000 0.000 0.218 12 A C 1.235 178.773 177.584 -0.077 0.000 1.169 12 A CA 1.322 53.289 52.037 -0.117 0.000 0.635 12 A CB -0.700 18.256 19.000 -0.073 0.000 0.810 12 A HN 0.466 nan 8.150 nan 0.000 0.445 13 G N -1.871 106.901 108.800 -0.047 0.000 2.662 13 G HA2 0.134 4.094 3.960 0.000 0.000 0.686 13 G HA3 0.134 4.094 3.960 0.000 0.000 0.686 13 G C -0.684 174.219 174.900 0.003 0.000 1.271 13 G CA -0.056 45.044 45.100 -0.001 0.000 0.816 13 G HN 0.816 nan 8.290 nan 0.000 0.608 14 Q N -0.256 119.554 119.800 0.017 0.000 2.340 14 Q HA 0.597 4.937 4.340 0.000 0.000 0.259 14 Q C 0.103 176.053 176.000 -0.082 0.000 0.964 14 Q CA -0.600 55.215 55.803 0.020 0.000 0.900 14 Q CB 1.440 30.245 28.738 0.112 0.000 1.228 14 Q HN 1.004 nan 8.270 nan 0.000 0.449 15 V N 4.362 124.228 119.914 -0.080 0.000 2.488 15 V HA 0.373 4.493 4.120 0.000 0.000 0.277 15 V C 0.737 176.671 176.094 -0.266 0.000 1.046 15 V CA -0.060 62.151 62.300 -0.148 0.000 0.986 15 V CB 0.670 32.444 31.823 -0.082 0.000 0.989 15 V HN 0.962 nan 8.190 nan 0.000 0.475 16 T N 0.905 115.169 114.554 -0.483 0.000 2.897 16 T HA 0.280 4.630 4.350 0.000 0.000 0.278 16 T C 1.162 175.603 174.700 -0.433 0.000 0.981 16 T CA 0.031 61.583 62.100 -0.914 0.000 0.973 16 T CB 1.516 69.505 68.868 -1.464 0.000 1.092 16 T HN 0.734 nan 8.240 nan 0.000 0.543 17 S N -0.032 115.470 115.700 -0.329 0.000 2.561 17 S HA 0.127 4.597 4.470 0.000 0.000 0.225 17 S C 0.859 175.439 174.600 -0.033 0.000 0.977 17 S CA -0.375 57.807 58.200 -0.030 0.000 0.926 17 S CB -0.513 62.792 63.200 0.175 0.000 0.769 17 S HN 0.640 nan 8.310 nan 0.000 0.533 18 I N 3.638 124.147 120.570 -0.102 0.000 2.452 18 I HA 0.218 4.388 4.170 0.000 0.000 0.287 18 I C -0.202 175.908 176.117 -0.011 0.000 1.079 18 I CA -0.853 60.435 61.300 -0.019 0.000 1.387 18 I CB -0.038 37.962 38.000 0.001 0.000 1.404 18 I HN 0.197 nan 8.210 nan 0.000 0.522 19 I N 7.873 128.451 120.570 0.013 0.000 2.291 19 I HA 0.114 4.284 4.170 0.000 0.000 0.290 19 I C -0.037 176.103 176.117 0.039 0.000 1.050 19 I CA -0.935 60.380 61.300 0.024 0.000 1.245 19 I CB -0.151 37.851 38.000 0.003 0.000 1.405 19 I HN 0.390 nan 8.210 nan 0.000 0.478 20 Y N 7.546 127.847 120.300 0.001 0.000 2.496 20 Y HA 0.191 4.741 4.550 0.000 0.000 0.334 20 Y C 0.257 176.167 175.900 0.017 0.000 1.080 20 Y CA 0.411 58.526 58.100 0.025 0.000 1.355 20 Y CB 0.284 38.778 38.460 0.056 0.000 1.193 20 Y HN 0.508 nan 8.280 nan 0.000 0.523 21 N N 7.634 126.001 118.700 -0.556 0.000 2.370 21 N HA 0.354 5.094 4.740 0.000 0.000 0.303 21 N C -2.883 172.360 175.510 -0.444 0.000 1.103 21 N CA -1.964 50.880 53.050 -0.343 0.000 0.848 21 N CB 1.552 39.906 38.487 -0.222 0.000 1.235 21 N HN 0.370 nan 8.380 nan 0.000 0.496 22 P HA 0.061 nan 4.420 nan 0.000 0.264 22 P C 0.870 178.090 177.300 -0.132 0.000 1.183 22 P CA 0.861 63.916 63.100 -0.074 0.000 0.763 22 P CB 0.374 32.062 31.700 -0.020 0.000 0.807 23 G N 1.791 110.540 108.800 -0.085 0.000 2.241 23 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 23 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 23 G C 0.058 174.887 174.900 -0.118 0.000 0.998 23 G CA -0.218 44.830 45.100 -0.087 0.000 0.621 23 G HN 0.509 nan 8.290 nan 0.000 0.519 24 D N 0.616 120.846 120.400 -0.284 0.000 2.414 24 D HA 0.442 5.082 4.640 0.000 0.000 0.242 24 D C 0.562 176.866 176.300 0.008 0.000 1.129 24 D CA 0.274 54.110 54.000 -0.273 0.000 0.885 24 D CB 1.627 42.031 40.800 -0.659 0.000 1.198 24 D HN 0.238 nan 8.370 nan 0.000 0.437 25 V N 3.986 123.921 119.914 0.036 0.000 2.398 25 V HA 0.458 4.578 4.120 0.000 0.000 0.286 25 V C 0.451 176.626 176.094 0.136 0.000 1.026 25 V CA -0.752 61.608 62.300 0.100 0.000 0.868 25 V CB 1.137 32.968 31.823 0.014 0.000 0.982 25 V HN 0.374 nan 8.190 nan 0.000 0.443 26 I N 1.220 121.931 120.570 0.236 0.000 2.785 26 I HA 0.824 4.994 4.170 0.000 0.000 0.302 26 I C -0.512 175.677 176.117 0.120 0.000 1.069 26 I CA -0.366 61.048 61.300 0.191 0.000 1.045 26 I CB 2.786 40.948 38.000 0.269 0.000 1.236 26 I HN 0.438 nan 8.210 nan 0.000 0.429 27 T N 5.997 120.582 114.554 0.051 0.000 2.824 27 T HA 0.633 4.983 4.350 0.000 0.000 0.282 27 T C -0.344 174.379 174.700 0.038 0.000 0.993 27 T CA -0.343 61.768 62.100 0.018 0.000 0.967 27 T CB 1.395 70.236 68.868 -0.044 0.000 0.960 27 T HN 0.404 nan 8.240 nan 0.000 0.441 28 I N 2.979 123.561 120.570 0.020 0.000 2.436 28 I HA 0.500 4.670 4.170 0.000 0.000 0.289 28 I C -0.700 175.427 176.117 0.018 0.000 1.010 28 I CA -1.144 60.161 61.300 0.009 0.000 1.098 28 I CB 2.010 39.973 38.000 -0.061 0.000 1.266 28 I HN 0.243 nan 8.210 nan 0.000 0.434 29 V N 5.236 125.169 119.914 0.032 0.000 2.409 29 V HA 0.704 4.824 4.120 0.000 0.000 0.291 29 V C 0.163 176.254 176.094 -0.005 0.000 1.020 29 V CA -0.460 61.848 62.300 0.012 0.000 0.848 29 V CB 1.481 33.320 31.823 0.026 0.000 0.990 29 V HN 0.842 nan 8.190 nan 0.000 0.430 30 A N 4.033 126.817 122.820 -0.060 0.000 2.342 30 A HA 1.014 5.334 4.320 0.000 0.000 0.323 30 A C -0.225 177.264 177.584 -0.158 0.000 1.125 30 A CA -0.222 51.759 52.037 -0.094 0.000 0.785 30 A CB 1.701 20.599 19.000 -0.169 0.000 1.221 30 A HN 1.415 nan 8.150 nan 0.000 0.463 31 A N 0.841 123.597 122.820 -0.106 0.000 2.556 31 A HA 1.020 5.340 4.320 0.000 0.000 0.294 31 A C 0.164 177.736 177.584 -0.021 0.000 1.091 31 A CA 0.043 51.998 52.037 -0.136 0.000 0.704 31 A CB 1.289 20.236 19.000 -0.088 0.000 1.300 31 A HN 2.847 nan 8.150 nan 0.000 0.406 32 G N -1.146 107.543 108.800 -0.186 0.000 2.331 32 G HA2 0.240 4.200 3.960 0.000 0.000 0.479 32 G HA3 0.240 4.200 3.960 0.000 0.000 0.479 32 G C -1.586 173.148 174.900 -0.277 0.000 1.262 32 G CA -0.390 44.617 45.100 -0.155 0.000 1.029 32 G HN 1.340 nan 8.290 nan 0.000 0.487 33 W N 0.051 121.523 121.300 0.285 0.000 2.781 33 W HA 0.768 5.428 4.660 0.000 0.000 0.333 33 W C 0.184 176.713 176.519 0.016 0.000 1.047 33 W CA -0.067 57.397 57.345 0.197 0.000 1.236 33 W CB 2.498 32.000 29.460 0.070 0.000 1.394 33 W HN 1.285 nan 8.180 nan 0.000 0.466 34 A N 1.757 124.751 122.820 0.291 0.000 2.594 34 A HA 0.860 5.180 4.320 0.000 0.000 0.291 34 A C -1.348 176.399 177.584 0.273 0.000 1.105 34 A CA -0.731 51.319 52.037 0.022 0.000 0.694 34 A CB 2.086 20.802 19.000 -0.474 0.000 1.291 34 A HN 0.374 nan 8.150 nan 0.000 0.410 35 S N -0.932 114.840 115.700 0.119 0.000 2.536 35 S HA 0.546 5.016 4.470 0.000 0.000 0.287 35 S C -0.143 174.554 174.600 0.163 0.000 1.101 35 S CA -0.332 58.008 58.200 0.234 0.000 0.950 35 S CB 0.791 64.016 63.200 0.041 0.000 1.056 35 S HN 1.271 nan 8.310 nan 0.000 0.481 36 Y N 2.436 122.906 120.300 0.284 0.000 2.490 36 Y HA 0.579 5.129 4.550 0.000 0.000 0.281 36 Y C 1.286 177.206 175.900 0.033 0.000 1.174 36 Y CA 0.393 58.575 58.100 0.135 0.000 1.295 36 Y CB -0.056 38.412 38.460 0.014 0.000 1.062 36 Y HN 0.749 nan 8.280 nan 0.000 0.522 37 G N -0.715 107.946 108.800 -0.232 0.000 4.203 37 G HA2 -0.012 3.948 3.960 0.000 0.000 0.197 37 G HA3 -0.012 3.948 3.960 0.000 0.000 0.197 37 G C -2.231 172.572 174.900 -0.162 0.000 1.112 37 G CA -0.389 44.626 45.100 -0.142 0.000 0.856 37 G HN 0.226 nan 8.290 nan 0.000 0.317 38 P HA 0.302 nan 4.420 nan 0.000 0.271 38 P C 0.888 178.120 177.300 -0.114 0.000 1.244 38 P CA 0.593 63.622 63.100 -0.118 0.000 0.793 38 P CB 0.495 32.182 31.700 -0.021 0.000 0.984 39 T N -2.037 112.452 114.554 -0.108 0.000 2.867 39 T HA -0.118 4.232 4.350 0.000 0.000 0.268 39 T C 0.919 175.480 174.700 -0.232 0.000 1.057 39 T CA 0.888 62.905 62.100 -0.137 0.000 1.136 39 T CB -0.291 68.512 68.868 -0.109 0.000 0.874 39 T HN 0.485 nan 8.240 nan 0.000 0.466 40 Q N 1.135 120.741 119.800 -0.324 0.000 2.474 40 Q HA 0.168 4.508 4.340 0.000 0.000 0.256 40 Q C -0.660 174.835 176.000 -0.841 0.000 1.048 40 Q CA 0.399 55.827 55.803 -0.625 0.000 0.922 40 Q CB 0.462 28.756 28.738 -0.740 0.000 1.288 40 Q HN 0.254 nan 8.270 nan 0.000 0.484 41 K N 1.453 121.321 120.400 -0.886 0.000 2.435 41 K HA 0.476 4.796 4.320 0.000 0.000 0.251 41 K C -1.418 174.912 176.600 -0.450 0.000 0.954 41 K CA -0.739 55.266 56.287 -0.471 0.000 0.820 41 K CB 1.566 33.995 32.500 -0.119 0.000 1.292 41 K HN 0.533 nan 8.250 nan 0.000 0.436 42 W N 0.266 121.826 121.300 0.435 0.000 2.864 42 W HA 0.401 5.061 4.660 0.000 0.000 0.343 42 W C 0.293 177.180 176.519 0.613 0.000 1.109 42 W CA -1.034 56.618 57.345 0.512 0.000 1.192 42 W CB 1.788 31.469 29.460 0.367 0.000 1.426 42 W HN 0.766 nan 8.180 nan 0.000 0.529 43 G N 1.437 110.587 108.800 0.584 0.000 2.535 43 G HA2 0.249 4.209 3.960 0.000 0.000 0.282 43 G HA3 0.249 4.209 3.960 0.000 0.000 0.282 43 G C -1.601 173.382 174.900 0.138 0.000 1.350 43 G CA -0.746 44.434 45.100 0.133 0.000 1.039 43 G HN 0.152 nan 8.290 nan 0.000 0.509 44 P HA -0.038 nan 4.420 nan 0.000 0.234 44 P C 1.054 178.217 177.300 -0.228 0.000 1.167 44 P CA 0.936 63.569 63.100 -0.778 0.000 0.763 44 P CB 0.270 31.327 31.700 -1.072 0.000 0.835 45 Q N -0.534 119.235 119.800 -0.052 0.000 2.432 45 Q HA 0.208 4.548 4.340 0.000 0.000 0.205 45 Q C 1.150 177.272 176.000 0.203 0.000 0.945 45 Q CA 0.495 56.341 55.803 0.072 0.000 0.924 45 Q CB -0.129 28.677 28.738 0.114 0.000 1.016 45 Q HN 0.239 nan 8.270 nan 0.000 0.503 46 G N 1.824 110.750 108.800 0.210 0.000 2.632 46 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 46 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 46 G C -1.093 173.815 174.900 0.014 0.000 1.341 46 G CA -0.249 44.948 45.100 0.161 0.000 0.880 46 G HN 0.310 nan 8.290 nan 0.000 0.566 47 D N 0.397 120.585 120.400 -0.354 0.000 2.454 47 D HA 0.420 5.060 4.640 0.000 0.000 0.225 47 D C 1.824 177.712 176.300 -0.687 0.000 1.081 47 D CA -0.250 53.331 54.000 -0.698 0.000 0.864 47 D CB 0.494 40.543 40.800 -1.251 0.000 1.040 47 D HN 0.674 nan 8.370 nan 0.000 0.517 48 R N 2.817 122.820 120.500 -0.829 0.000 2.328 48 R HA -0.012 4.328 4.340 0.000 0.000 0.207 48 R C 0.190 176.082 176.300 -0.681 0.000 1.056 48 R CA 0.787 56.018 56.100 -1.449 0.000 1.016 48 R CB 0.055 29.809 30.300 -0.909 0.000 0.872 48 R HN 0.292 nan 8.270 nan 0.000 0.471 49 E N 0.445 120.439 120.200 -0.343 0.000 2.415 49 E HA -0.028 4.322 4.350 0.000 0.000 0.197 49 E C -0.321 176.230 176.600 -0.081 0.000 1.007 49 E CA 0.221 56.540 56.400 -0.135 0.000 0.890 49 E CB 0.013 29.707 29.700 -0.010 0.000 0.891 49 E HN 0.404 nan 8.360 nan 0.000 0.496 50 H N 2.751 121.674 119.070 -0.244 0.000 2.562 50 H HA 0.180 4.737 4.556 0.000 0.000 0.314 50 H C -2.080 173.156 175.328 -0.153 0.000 1.079 50 H CA -1.892 54.033 56.048 -0.207 0.000 1.349 50 H CB 0.847 30.390 29.762 -0.365 0.000 1.432 50 H HN -0.132 nan 8.280 nan 0.000 0.479 51 P HA 0.033 nan 4.420 nan 0.000 0.272 51 P C -0.466 176.685 177.300 -0.248 0.000 1.230 51 P CA -0.385 62.539 63.100 -0.292 0.000 0.788 51 P CB 0.858 32.396 31.700 -0.271 0.000 0.949 52 D N 1.252 121.592 120.400 -0.101 0.000 2.344 52 D HA 0.016 4.656 4.640 0.000 0.000 0.253 52 D C 0.322 176.595 176.300 -0.045 0.000 1.255 52 D CA 0.232 54.209 54.000 -0.037 0.000 0.894 52 D CB 0.351 41.166 40.800 0.025 0.000 1.067 52 D HN 0.220 nan 8.370 nan 0.000 0.492 53 Q N 2.195 121.976 119.800 -0.032 0.000 2.204 53 Q HA 0.326 4.666 4.340 0.000 0.000 0.209 53 Q C 0.564 176.590 176.000 0.043 0.000 0.861 53 Q CA -0.220 55.577 55.803 -0.010 0.000 0.971 53 Q CB 0.921 29.652 28.738 -0.012 0.000 1.095 53 Q HN 0.681 nan 8.270 nan 0.000 0.486 54 G N 1.156 110.018 108.800 0.103 0.000 2.468 54 G HA2 -0.153 3.807 3.960 0.000 0.000 0.143 54 G HA3 -0.153 3.807 3.960 0.000 0.000 0.143 54 G C -0.337 174.649 174.900 0.144 0.000 1.065 54 G CA -0.696 44.517 45.100 0.189 0.000 0.776 54 G HN 0.183 nan 8.290 nan 0.000 0.486 55 L N 0.633 121.921 121.223 0.109 0.000 2.461 55 L HA 0.311 4.651 4.340 0.000 0.000 0.272 55 L C 2.514 179.247 176.870 -0.229 0.000 1.197 55 L CA -0.092 54.715 54.840 -0.056 0.000 0.836 55 L CB 0.487 42.510 42.059 -0.060 0.000 1.105 55 L HN 0.445 nan 8.230 nan 0.000 0.477 56 I N -0.594 119.906 120.570 -0.117 0.000 2.423 56 I HA -0.141 4.029 4.170 0.000 0.000 0.254 56 I C 0.858 176.823 176.117 -0.254 0.000 1.151 56 I CA 0.929 62.146 61.300 -0.138 0.000 1.421 56 I CB -0.126 37.872 38.000 -0.003 0.000 1.079 56 I HN 0.494 nan 8.210 nan 0.000 0.431 57 C N 2.275 121.418 119.300 -0.262 0.000 2.407 57 C HA 0.440 4.900 4.460 0.000 0.000 0.328 57 C C 1.297 176.156 174.990 -0.219 0.000 1.137 57 C CA -0.654 58.220 59.018 -0.241 0.000 1.390 57 C CB 0.165 27.821 27.740 -0.140 0.000 1.989 57 C HN 0.392 nan 8.230 nan 0.000 0.432 58 H N 1.385 120.419 119.070 -0.059 0.000 2.555 58 H HA 0.047 4.603 4.556 0.000 0.000 0.269 58 H C 0.716 175.984 175.328 -0.100 0.000 0.988 58 H CA 0.839 56.846 56.048 -0.069 0.000 1.178 58 H CB 0.241 29.974 29.762 -0.049 0.000 1.373 58 H HN 0.692 nan 8.280 nan 0.000 0.588 59 D N 0.231 120.612 120.400 -0.031 0.000 2.368 59 D HA 0.327 4.967 4.640 0.000 0.000 0.218 59 D C 0.406 176.590 176.300 -0.194 0.000 1.112 59 D CA 0.098 54.039 54.000 -0.098 0.000 0.834 59 D CB 0.583 41.343 40.800 -0.067 0.000 0.953 59 D HN 0.262 nan 8.370 nan 0.000 0.505 60 A N -0.230 122.462 122.820 -0.214 0.000 2.527 60 A HA 0.608 4.928 4.320 0.000 0.000 0.293 60 A C -0.803 176.615 177.584 -0.277 0.000 1.117 60 A CA -0.619 51.238 52.037 -0.299 0.000 0.723 60 A CB 1.056 19.940 19.000 -0.192 0.000 1.313 60 A HN -0.111 nan 8.150 nan 0.000 0.411 61 F N -0.053 119.834 119.950 -0.106 0.000 2.444 61 F HA 0.359 4.886 4.527 0.000 0.000 0.331 61 F C 1.352 177.020 175.800 -0.220 0.000 1.167 61 F CA -0.762 57.153 58.000 -0.142 0.000 1.262 61 F CB 0.488 39.409 39.000 -0.131 0.000 1.196 61 F HN 0.599 nan 8.300 nan 0.000 0.583 62 C N 2.517 121.781 119.300 -0.061 0.000 2.596 62 C HA 0.387 4.847 4.460 0.000 0.000 0.414 62 C C 1.350 176.107 174.990 -0.387 0.000 1.396 62 C CA 0.978 59.793 59.018 -0.339 0.000 1.698 62 C CB -1.274 26.130 27.740 -0.561 0.000 2.572 62 C HN 1.169 nan 8.230 nan 0.000 0.604 63 G N 3.952 112.463 108.800 -0.482 0.000 2.176 63 G HA2 0.023 3.983 3.960 0.000 0.000 0.253 63 G HA3 0.023 3.983 3.960 0.000 0.000 0.253 63 G C 0.188 174.955 174.900 -0.221 0.000 0.979 63 G CA 0.267 45.093 45.100 -0.458 0.000 0.641 63 G HN 1.696 nan 8.290 nan 0.000 0.530 64 A N -0.378 122.328 122.820 -0.190 0.000 2.304 64 A HA 0.787 5.107 4.320 0.000 0.000 0.271 64 A C 0.276 177.851 177.584 -0.014 0.000 1.091 64 A CA -0.128 51.885 52.037 -0.040 0.000 0.812 64 A CB 0.919 19.889 19.000 -0.050 0.000 1.056 64 A HN 1.417 nan 8.150 nan 0.000 0.489 65 L N 2.418 123.642 121.223 0.001 0.000 2.319 65 L HA 0.536 4.876 4.340 0.000 0.000 0.280 65 L C 0.103 176.954 176.870 -0.031 0.000 1.099 65 L CA 0.335 55.210 54.840 0.058 0.000 0.828 65 L CB 0.872 42.894 42.059 -0.062 0.000 1.150 65 L HN 0.793 nan 8.230 nan 0.000 0.442 66 V N 3.445 123.359 119.914 0.000 0.000 3.158 66 V HA 0.789 4.909 4.120 0.000 0.000 0.311 66 V C -0.500 175.564 176.094 -0.051 0.000 1.181 66 V CA -0.824 61.443 62.300 -0.055 0.000 1.054 66 V CB 1.973 33.759 31.823 -0.061 0.000 1.085 66 V HN 1.010 nan 8.190 nan 0.000 0.446 67 M N 0.189 119.735 119.600 -0.091 0.000 2.569 67 M HA 0.724 5.204 4.480 0.000 0.000 0.279 67 M C -1.544 174.703 176.300 -0.087 0.000 1.253 67 M CA -0.805 54.437 55.300 -0.096 0.000 0.867 67 M CB 2.616 35.126 32.600 -0.149 0.000 1.727 67 M HN 0.619 nan 8.290 nan 0.000 0.467 68 K N 1.594 121.948 120.400 -0.076 0.000 2.203 68 K HA 0.740 5.060 4.320 0.000 0.000 0.251 68 K C -1.450 175.112 176.600 -0.063 0.000 0.944 68 K CA -0.613 55.638 56.287 -0.060 0.000 0.829 68 K CB 2.691 35.164 32.500 -0.046 0.000 1.125 68 K HN 0.658 nan 8.250 nan 0.000 0.430 69 I N 2.576 123.121 120.570 -0.042 0.000 2.354 69 I HA 0.212 4.382 4.170 0.000 0.000 0.286 69 I C 0.829 176.951 176.117 0.007 0.000 1.007 69 I CA 0.108 61.398 61.300 -0.017 0.000 1.167 69 I CB 1.160 39.144 38.000 -0.027 0.000 1.320 69 I HN 0.965 nan 8.210 nan 0.000 0.458 70 G N 6.031 114.837 108.800 0.009 0.000 2.611 70 G HA2 -0.380 3.580 3.960 0.000 0.000 0.301 70 G HA3 -0.380 3.580 3.960 0.000 0.000 0.301 70 G C 0.438 175.334 174.900 -0.005 0.000 1.233 70 G CA 0.414 45.519 45.100 0.008 0.000 0.993 70 G HN 0.656 nan 8.290 nan 0.000 0.553 71 N N 1.281 119.980 118.700 -0.002 0.000 2.451 71 N HA 0.402 5.142 4.740 0.000 0.000 0.264 71 N C 1.009 176.515 175.510 -0.007 0.000 1.167 71 N CA 0.944 53.989 53.050 -0.008 0.000 0.898 71 N CB -0.245 38.238 38.487 -0.006 0.000 1.176 71 N HN 0.929 nan 8.380 nan 0.000 0.507 72 S N -1.935 113.761 115.700 -0.007 0.000 2.606 72 S HA 0.459 4.929 4.470 0.000 0.000 0.257 72 S C 1.057 175.648 174.600 -0.014 0.000 1.327 72 S CA -0.404 57.792 58.200 -0.007 0.000 0.984 72 S CB 0.488 63.684 63.200 -0.005 0.000 0.941 72 S HN 0.224 nan 8.310 nan 0.000 0.576 73 G N 0.342 109.134 108.800 -0.013 0.000 2.667 73 G HA2 0.424 4.385 3.960 0.000 0.000 0.250 73 G HA3 0.424 4.385 3.960 0.000 0.000 0.250 73 G C 0.264 175.145 174.900 -0.031 0.000 1.212 73 G CA -0.173 44.915 45.100 -0.021 0.000 0.874 73 G HN 1.153 nan 8.290 nan 0.000 0.561 74 T N -1.637 112.890 114.554 -0.045 0.000 2.916 74 T HA 0.450 4.800 4.350 0.000 0.000 0.303 74 T C 0.137 174.802 174.700 -0.057 0.000 1.025 74 T CA -0.144 61.921 62.100 -0.057 0.000 1.142 74 T CB 0.544 69.368 68.868 -0.073 0.000 0.947 74 T HN 0.308 nan 8.240 nan 0.000 0.544 75 I N 3.962 124.489 120.570 -0.072 0.000 2.465 75 I HA 0.364 4.534 4.170 0.000 0.000 0.291 75 I C -2.492 173.551 176.117 -0.125 0.000 1.014 75 I CA -3.153 58.099 61.300 -0.079 0.000 1.093 75 I CB 2.321 40.271 38.000 -0.084 0.000 1.267 75 I HN 0.395 nan 8.210 nan 0.000 0.431 76 P HA 0.046 nan 4.420 nan 0.000 0.267 76 P C 0.335 177.515 177.300 -0.199 0.000 1.205 76 P CA 0.068 63.083 63.100 -0.142 0.000 0.765 76 P CB 1.015 32.641 31.700 -0.125 0.000 0.828 77 V N 1.830 121.627 119.914 -0.195 0.000 2.911 77 V HA 0.008 4.128 4.120 0.000 0.000 0.237 77 V C 1.092 177.075 176.094 -0.185 0.000 1.156 77 V CA 0.525 62.687 62.300 -0.231 0.000 1.180 77 V CB -0.881 30.816 31.823 -0.209 0.000 0.932 77 V HN 0.624 nan 8.190 nan 0.000 0.483 78 N N 0.640 119.241 118.700 -0.165 0.000 1.222 78 N HA -0.288 4.452 4.740 0.000 0.000 0.134 78 N C 1.499 176.889 175.510 -0.200 0.000 0.787 78 N CA 2.756 55.709 53.050 -0.162 0.000 0.929 78 N CB -1.402 37.016 38.487 -0.115 0.000 1.170 78 N HN 0.562 nan 8.380 nan 0.000 0.541 79 T N -1.783 112.676 114.554 -0.158 0.000 2.995 79 T HA 0.394 4.744 4.350 0.000 0.000 0.269 79 T C 1.035 175.660 174.700 -0.124 0.000 1.091 79 T CA 1.750 63.754 62.100 -0.160 0.000 1.128 79 T CB -0.184 68.619 68.868 -0.108 0.000 0.891 79 T HN 1.230 nan 8.240 nan 0.000 0.492 80 G N 0.067 108.799 108.800 -0.113 0.000 2.356 80 G HA2 0.411 4.371 3.960 0.000 0.000 0.288 80 G HA3 0.411 4.371 3.960 0.000 0.000 0.288 80 G C -2.328 172.516 174.900 -0.093 0.000 1.302 80 G CA -1.008 44.038 45.100 -0.091 0.000 0.887 80 G HN 0.426 nan 8.290 nan 0.000 0.521 81 L N -0.493 120.690 121.223 -0.065 0.000 2.431 81 L HA 0.705 5.045 4.340 0.000 0.000 0.266 81 L C -1.332 175.622 176.870 0.141 0.000 0.978 81 L CA -0.690 54.124 54.840 -0.044 0.000 0.822 81 L CB 2.581 44.445 42.059 -0.325 0.000 1.310 81 L HN 0.566 nan 8.230 nan 0.000 0.409 82 F N 3.209 123.208 119.950 0.081 0.000 2.403 82 F HA 0.496 5.023 4.527 0.000 0.000 0.355 82 F C 0.545 176.435 175.800 0.149 0.000 1.119 82 F CA -0.509 57.547 58.000 0.093 0.000 1.007 82 F CB 0.679 39.717 39.000 0.062 0.000 1.194 82 F HN 0.474 nan 8.300 nan 0.000 0.443 83 R N 3.664 123.952 120.500 -0.354 0.000 3.158 83 R HA -0.274 4.067 4.340 0.000 0.000 0.244 83 R C -1.397 174.937 176.300 0.057 0.000 0.900 83 R CA 0.762 56.711 56.100 -0.251 0.000 0.618 83 R CB -1.360 28.633 30.300 -0.510 0.000 1.061 83 R HN 0.708 nan 8.270 nan 0.000 0.471 84 W N 1.168 122.438 121.300 -0.049 0.000 2.469 84 W HA 0.490 5.151 4.660 0.000 0.000 0.320 84 W C -0.462 176.077 176.519 0.034 0.000 1.086 84 W CA -0.648 56.697 57.345 0.001 0.000 1.211 84 W CB 1.123 30.581 29.460 -0.003 0.000 1.298 84 W HN -0.031 nan 8.180 nan 0.000 0.525 85 V N 6.284 125.902 119.914 -0.493 0.000 2.459 85 V HA 0.554 4.674 4.120 0.000 0.000 0.295 85 V C 0.413 175.772 176.094 -1.226 0.000 1.029 85 V CA -1.234 60.765 62.300 -0.502 0.000 0.874 85 V CB 0.858 32.539 31.823 -0.235 0.000 0.985 85 V HN 0.756 nan 8.190 nan 0.000 0.438 86 A N 7.072 129.250 122.820 -1.069 0.000 2.545 86 A HA 0.367 4.687 4.320 0.000 0.000 0.253 86 A C -0.920 176.355 177.584 -0.515 0.000 1.074 86 A CA -0.647 50.763 52.037 -1.045 0.000 0.760 86 A CB -0.106 18.529 19.000 -0.608 0.000 1.005 86 A HN 0.761 nan 8.150 nan 0.000 0.506 87 P HA 0.013 nan 4.420 nan 0.000 0.245 87 P C -0.053 177.178 177.300 -0.116 0.000 1.212 87 P CA 0.654 63.616 63.100 -0.230 0.000 0.774 87 P CB 0.071 31.669 31.700 -0.171 0.000 0.999 88 N N -0.815 117.832 118.700 -0.088 0.000 3.038 88 N HA 0.228 4.968 4.740 0.000 0.000 0.307 88 N C 0.188 175.691 175.510 -0.012 0.000 1.441 88 N CA -0.774 52.253 53.050 -0.039 0.000 0.772 88 N CB 0.634 39.109 38.487 -0.019 0.000 1.651 88 N HN -0.306 nan 8.380 nan 0.000 0.593 89 N N 0.675 119.379 118.700 0.007 0.000 2.530 89 N HA 0.026 4.767 4.740 0.000 0.000 0.216 89 N C -0.484 175.060 175.510 0.057 0.000 1.315 89 N CA 0.082 53.151 53.050 0.032 0.000 0.858 89 N CB -0.693 37.805 38.487 0.019 0.000 1.138 89 N HN 0.297 nan 8.380 nan 0.000 0.473 90 V N -1.327 118.626 119.914 0.065 0.000 2.843 90 V HA 0.242 4.362 4.120 0.000 0.000 0.305 90 V C 0.403 176.605 176.094 0.179 0.000 1.065 90 V CA -0.272 62.077 62.300 0.081 0.000 1.116 90 V CB 1.203 33.047 31.823 0.035 0.000 0.968 90 V HN 0.112 nan 8.190 nan 0.000 0.487 91 Q N 1.685 121.571 119.800 0.143 0.000 2.391 91 Q HA 0.658 4.998 4.340 0.000 0.000 0.279 91 Q C -0.470 175.597 176.000 0.111 0.000 1.028 91 Q CA 0.301 56.203 55.803 0.166 0.000 0.836 91 Q CB 2.172 30.964 28.738 0.090 0.000 1.414 91 Q HN 1.797 nan 8.270 nan 0.000 0.397 92 G N 0.780 109.649 108.800 0.113 0.000 2.347 92 G HA2 0.382 4.342 3.960 0.000 0.000 0.477 92 G HA3 0.382 4.342 3.960 0.000 0.000 0.477 92 G C -1.101 173.833 174.900 0.058 0.000 1.349 92 G CA -0.283 44.852 45.100 0.059 0.000 1.000 92 G HN 0.875 nan 8.290 nan 0.000 0.605 93 A N -0.391 122.437 122.820 0.013 0.000 2.598 93 A HA 0.411 4.731 4.320 0.000 0.000 0.239 93 A C 0.821 178.382 177.584 -0.039 0.000 1.032 93 A CA 0.594 52.617 52.037 -0.023 0.000 0.760 93 A CB -0.300 18.671 19.000 -0.048 0.000 0.946 93 A HN 1.118 nan 8.150 nan 0.000 0.512 94 I N 2.640 123.165 120.570 -0.076 0.000 2.396 94 I HA 0.139 4.309 4.170 0.000 0.000 0.289 94 I C 0.285 176.290 176.117 -0.187 0.000 1.056 94 I CA 0.319 61.550 61.300 -0.117 0.000 1.365 94 I CB 0.905 38.831 38.000 -0.125 0.000 1.407 94 I HN 0.569 nan 8.210 nan 0.000 0.509 95 T N 7.701 122.170 114.554 -0.142 0.000 2.758 95 T HA 0.492 4.843 4.350 0.000 0.000 0.285 95 T C -0.063 174.571 174.700 -0.111 0.000 0.981 95 T CA -0.508 61.511 62.100 -0.135 0.000 0.965 95 T CB 0.853 69.671 68.868 -0.085 0.000 0.927 95 T HN 0.280 nan 8.240 nan 0.000 0.448 96 L N 4.876 126.034 121.223 -0.109 0.000 2.292 96 L HA 0.624 4.964 4.340 0.000 0.000 0.284 96 L C -0.286 176.615 176.870 0.052 0.000 1.065 96 L CA -0.629 54.194 54.840 -0.028 0.000 0.806 96 L CB 0.682 42.739 42.059 -0.004 0.000 1.175 96 L HN 0.504 nan 8.230 nan 0.000 0.431 97 I N 1.991 122.616 120.570 0.093 0.000 2.686 97 I HA 0.257 4.427 4.170 0.000 0.000 0.295 97 I C -1.014 175.264 176.117 0.269 0.000 1.114 97 I CA -0.875 60.523 61.300 0.163 0.000 1.038 97 I CB 2.152 40.213 38.000 0.102 0.000 1.238 97 I HN 0.353 nan 8.210 nan 0.000 0.420 98 Y N 4.342 124.778 120.300 0.226 0.000 2.359 98 Y HA 0.218 4.768 4.550 0.000 0.000 0.330 98 Y C 0.403 176.428 175.900 0.210 0.000 1.143 98 Y CA -0.028 58.211 58.100 0.233 0.000 1.318 98 Y CB 0.686 39.260 38.460 0.190 0.000 1.234 98 Y HN 0.529 nan 8.280 nan 0.000 0.522 99 N N 4.993 123.539 118.700 -0.257 0.000 2.402 99 N HA 0.133 4.873 4.740 0.000 0.000 0.252 99 N C -1.374 173.941 175.510 -0.325 0.000 1.118 99 N CA 0.223 53.149 53.050 -0.207 0.000 0.945 99 N CB 0.068 38.427 38.487 -0.213 0.000 1.147 99 N HN 0.750 nan 8.380 nan 0.000 0.495 100 D N 1.207 121.504 120.400 -0.171 0.000 2.752 100 D HA 0.354 4.994 4.640 0.000 0.000 0.313 100 D C -1.078 175.187 176.300 -0.059 0.000 1.225 100 D CA -0.485 53.347 54.000 -0.279 0.000 0.976 100 D CB 1.547 41.947 40.800 -0.667 0.000 1.443 100 D HN 0.055 nan 8.370 nan 0.000 0.515 101 V N 2.327 122.223 119.914 -0.030 0.000 2.530 101 V HA 0.321 4.441 4.120 0.000 0.000 0.282 101 V C -1.923 174.306 176.094 0.224 0.000 1.048 101 V CA -1.174 61.177 62.300 0.085 0.000 0.997 101 V CB 1.011 32.871 31.823 0.063 0.000 0.987 101 V HN 0.449 nan 8.190 nan 0.000 0.477 102 P HA 0.167 nan 4.420 nan 0.000 0.267 102 P C 0.985 178.401 177.300 0.193 0.000 1.200 102 P CA 1.316 64.557 63.100 0.235 0.000 0.772 102 P CB 0.530 32.295 31.700 0.108 0.000 0.855 103 G N 1.802 110.717 108.800 0.192 0.000 2.184 103 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 103 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 103 G C 0.627 175.633 174.900 0.176 0.000 0.975 103 G CA 0.681 45.869 45.100 0.146 0.000 0.642 103 G HN 0.748 nan 8.290 nan 0.000 0.536 104 T N -3.415 111.289 114.554 0.250 0.000 3.182 104 T HA 0.437 4.787 4.350 0.000 0.000 0.277 104 T C 1.326 176.126 174.700 0.167 0.000 1.013 104 T CA 0.398 62.599 62.100 0.169 0.000 0.900 104 T CB -0.042 68.890 68.868 0.106 0.000 1.098 104 T HN 0.212 nan 8.240 nan 0.000 0.543 105 Y N 1.595 121.943 120.300 0.079 0.000 2.561 105 Y HA 0.328 4.878 4.550 0.000 0.000 0.291 105 Y C 2.476 178.405 175.900 0.048 0.000 1.141 105 Y CA 0.238 58.387 58.100 0.081 0.000 1.303 105 Y CB -0.473 38.029 38.460 0.071 0.000 1.015 105 Y HN 0.455 nan 8.280 nan 0.000 0.547 106 G N 0.692 109.596 108.800 0.172 0.000 2.448 106 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 106 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 106 G C 1.357 176.292 174.900 0.059 0.000 1.127 106 G CA 1.036 46.196 45.100 0.100 0.000 0.766 106 G HN 0.470 nan 8.290 nan 0.000 0.552 107 N N 0.511 119.242 118.700 0.052 0.000 2.268 107 N HA 0.057 4.797 4.740 0.000 0.000 0.204 107 N C -0.123 175.385 175.510 -0.002 0.000 1.124 107 N CA -0.391 52.672 53.050 0.022 0.000 0.838 107 N CB -0.282 38.220 38.487 0.025 0.000 0.994 107 N HN 0.036 nan 8.380 nan 0.000 0.489 108 N N 0.518 119.215 118.700 -0.006 0.000 2.445 108 N HA 0.370 5.110 4.740 0.000 0.000 0.264 108 N C -0.237 175.214 175.510 -0.099 0.000 1.227 108 N CA -0.200 52.811 53.050 -0.064 0.000 0.963 108 N CB 1.347 39.767 38.487 -0.110 0.000 1.188 108 N HN 0.412 nan 8.380 nan 0.000 0.491 109 S N -1.878 113.728 115.700 -0.157 0.000 2.588 109 S HA 0.839 5.309 4.470 0.000 0.000 0.269 109 S C 0.019 174.505 174.600 -0.190 0.000 1.157 109 S CA -0.230 57.886 58.200 -0.139 0.000 0.824 109 S CB 1.337 64.485 63.200 -0.086 0.000 1.126 109 S HN 0.988 nan 8.310 nan 0.000 0.464 110 G N 0.535 109.246 108.800 -0.148 0.000 2.725 110 G HA2 0.371 4.331 3.960 0.000 0.000 0.220 110 G HA3 0.371 4.331 3.960 0.000 0.000 0.220 110 G C -0.216 174.534 174.900 -0.250 0.000 1.357 110 G CA 0.273 45.283 45.100 -0.150 0.000 0.866 110 G HN 2.585 nan 8.290 nan 0.000 0.548 111 S N -1.836 113.699 115.700 -0.276 0.000 2.615 111 S HA 0.766 5.236 4.470 0.000 0.000 0.268 111 S C -1.393 173.036 174.600 -0.285 0.000 1.146 111 S CA -0.737 57.279 58.200 -0.307 0.000 0.818 111 S CB 1.641 64.778 63.200 -0.104 0.000 1.111 111 S HN 1.583 nan 8.310 nan 0.000 0.465 112 F N 1.275 121.265 119.950 0.066 0.000 2.508 112 F HA 0.761 5.288 4.527 0.000 0.000 0.325 112 F C 0.705 176.535 175.800 0.050 0.000 1.090 112 F CA -0.884 57.146 58.000 0.051 0.000 0.945 112 F CB 2.164 41.213 39.000 0.081 0.000 1.156 112 F HN 0.703 nan 8.300 nan 0.000 0.463 113 S N 2.099 117.933 115.700 0.223 0.000 2.457 113 S HA 0.752 5.222 4.470 0.000 0.000 0.289 113 S C -1.082 173.587 174.600 0.116 0.000 1.163 113 S CA -0.401 57.869 58.200 0.118 0.000 1.078 113 S CB 0.393 63.623 63.200 0.051 0.000 0.987 113 S HN 0.387 nan 8.310 nan 0.000 0.482 114 V N 6.344 126.339 119.914 0.135 0.000 2.588 114 V HA 0.493 4.613 4.120 0.000 0.000 0.304 114 V C -0.281 175.907 176.094 0.156 0.000 1.042 114 V CA -1.055 61.356 62.300 0.185 0.000 0.877 114 V CB 1.948 33.962 31.823 0.318 0.000 0.996 114 V HN 0.852 nan 8.190 nan 0.000 0.425 115 N N 4.526 123.300 118.700 0.123 0.000 2.400 115 N HA 0.652 5.392 4.740 0.000 0.000 0.288 115 N C -1.183 174.437 175.510 0.184 0.000 1.024 115 N CA -0.359 52.767 53.050 0.125 0.000 0.894 115 N CB 2.571 41.092 38.487 0.056 0.000 1.173 115 N HN 0.531 nan 8.380 nan 0.000 0.487 116 I N 0.851 121.577 120.570 0.261 0.000 2.466 116 I HA 0.410 4.580 4.170 0.000 0.000 0.289 116 I C 0.409 176.623 176.117 0.162 0.000 1.026 116 I CA -0.820 60.596 61.300 0.193 0.000 1.078 116 I CB 2.145 40.261 38.000 0.193 0.000 1.249 116 I HN 0.391 nan 8.210 nan 0.000 0.429 117 G N 4.794 113.657 108.800 0.106 0.000 2.481 117 G HA2 0.533 4.493 3.960 0.000 0.000 0.315 117 G HA3 0.533 4.493 3.960 0.000 0.000 0.315 117 G C -1.016 173.927 174.900 0.072 0.000 1.231 117 G CA -0.723 44.426 45.100 0.083 0.000 0.968 117 G HN 0.462 nan 8.290 nan 0.000 0.482 118 K N 1.866 122.301 120.400 0.059 0.000 2.258 118 K HA 0.204 4.524 4.320 0.000 0.000 0.284 118 K C -0.604 176.004 176.600 0.015 0.000 1.051 118 K CA -0.503 55.808 56.287 0.040 0.000 0.923 118 K CB 1.228 33.741 32.500 0.021 0.000 1.046 118 K HN 0.464 nan 8.250 nan 0.000 0.474 119 D N 2.397 122.797 120.400 0.001 0.000 2.377 119 D HA 0.022 4.663 4.640 0.000 0.000 0.245 119 D C 0.378 176.664 176.300 -0.024 0.000 1.196 119 D CA -0.128 53.855 54.000 -0.027 0.000 0.962 119 D CB 0.780 41.540 40.800 -0.066 0.000 1.127 119 D HN 0.323 nan 8.370 nan 0.000 0.471 120 Q N 0.015 119.798 119.800 -0.028 0.000 2.395 120 Q HA 0.254 4.594 4.340 0.000 0.000 0.271 120 Q C 0.064 176.047 176.000 -0.028 0.000 1.026 120 Q CA 0.322 56.111 55.803 -0.024 0.000 0.900 120 Q CB 0.765 29.491 28.738 -0.019 0.000 1.266 120 Q HN 0.491 nan 8.270 nan 0.000 0.430 121 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 58.182 58.200 -0.030 0.000 1.107 121 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517