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_V 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 0.000 177.700 177.584 0.194 0.000 1.274 1 A CA 0.000 52.109 52.037 0.121 0.000 0.836 1 A CB 0.000 19.052 19.000 0.087 0.000 0.831 2 W N 0.626 121.936 121.300 0.017 0.000 2.819 2 W HA 0.737 5.397 4.660 0.000 0.000 0.337 2 W C -0.665 175.866 176.519 0.019 0.000 1.077 2 W CA -0.362 56.994 57.345 0.019 0.000 1.226 2 W CB 1.765 31.238 29.460 0.023 0.000 1.419 2 W HN 0.861 nan 8.180 nan 0.000 0.502 3 K N 4.346 124.225 120.400 -0.869 0.000 2.443 3 K HA 0.843 5.163 4.320 0.000 0.000 0.252 3 K C -0.552 175.155 176.600 -1.489 0.000 0.933 3 K CA -0.337 55.383 56.287 -0.944 0.000 0.792 3 K CB 1.760 34.011 32.500 -0.415 0.000 1.185 3 K HN 0.717 nan 8.250 nan 0.000 0.425 4 G N 1.643 109.628 108.800 -1.358 0.000 2.561 4 G HA2 0.441 4.401 3.960 0.000 0.000 0.310 4 G HA3 0.441 4.401 3.960 0.000 0.000 0.310 4 G C -1.712 173.082 174.900 -0.177 0.000 1.292 4 G CA -0.570 44.050 45.100 -0.800 0.000 0.811 4 G HN 0.493 nan 8.290 nan 0.000 0.482 5 E N -0.943 119.306 120.200 0.081 0.000 2.272 5 E HA 0.597 4.947 4.350 0.000 0.000 0.269 5 E C -1.089 175.631 176.600 0.199 0.000 0.877 5 E CA -0.507 55.965 56.400 0.120 0.000 0.755 5 E CB 2.250 31.979 29.700 0.048 0.000 1.192 5 E HN 0.375 nan 8.360 nan 0.000 0.422 6 V N 4.998 125.028 119.914 0.194 0.000 2.293 6 V HA 0.304 4.424 4.120 0.000 0.000 0.275 6 V C -0.450 175.664 176.094 0.035 0.000 1.021 6 V CA -0.851 61.552 62.300 0.172 0.000 0.815 6 V CB 0.507 32.493 31.823 0.272 0.000 1.025 6 V HN 0.601 nan 8.190 nan 0.000 0.448 7 L N 3.664 124.892 121.223 0.008 0.000 2.416 7 L HA 0.322 4.662 4.340 0.000 0.000 0.272 7 L C 1.594 178.376 176.870 -0.147 0.000 1.161 7 L CA 0.862 55.653 54.840 -0.081 0.000 0.845 7 L CB 0.855 42.893 42.059 -0.036 0.000 1.119 7 L HN 0.690 nan 8.230 nan 0.000 0.464 8 A N 3.334 125.932 122.820 -0.371 0.000 2.015 8 A HA -0.162 4.159 4.320 0.000 0.000 0.219 8 A C 1.560 179.025 177.584 -0.198 0.000 1.163 8 A CA 1.483 53.093 52.037 -0.712 0.000 0.646 8 A CB -0.677 17.625 19.000 -1.164 0.000 0.806 8 A HN 0.903 nan 8.150 nan 0.000 0.448 9 N N -0.218 118.445 118.700 -0.063 0.000 2.398 9 N HA -0.029 4.711 4.740 0.000 0.000 0.188 9 N C -0.075 175.519 175.510 0.140 0.000 1.122 9 N CA 0.209 53.316 53.050 0.096 0.000 0.866 9 N CB -0.678 37.826 38.487 0.028 0.000 0.970 9 N HN 0.258 nan 8.380 nan 0.000 0.462 10 N N 1.413 120.176 118.700 0.106 0.000 2.602 10 N HA 0.023 4.763 4.740 0.000 0.000 0.238 10 N C 0.573 176.040 175.510 -0.071 0.000 1.084 10 N CA -0.091 52.977 53.050 0.029 0.000 0.952 10 N CB 0.568 39.072 38.487 0.029 0.000 1.244 10 N HN 0.304 nan 8.380 nan 0.000 0.512 11 E N 2.750 122.773 120.200 -0.295 0.000 2.150 11 E HA -0.137 4.213 4.350 0.000 0.000 0.193 11 E C 1.332 177.686 176.600 -0.409 0.000 0.985 11 E CA 1.065 56.986 56.400 -0.797 0.000 0.814 11 E CB 0.136 29.388 29.700 -0.747 0.000 0.752 11 E HN 0.691 nan 8.360 nan 0.000 0.466 12 A N 0.565 123.263 122.820 -0.204 0.000 1.968 12 A HA 0.208 4.528 4.320 0.000 0.000 0.217 12 A C 1.237 178.776 177.584 -0.075 0.000 1.169 12 A CA 1.266 53.232 52.037 -0.118 0.000 0.638 12 A CB -0.664 18.292 19.000 -0.073 0.000 0.812 12 A HN 0.470 nan 8.150 nan 0.000 0.446 13 G N -1.805 106.967 108.800 -0.046 0.000 2.712 13 G HA2 0.097 4.057 3.960 0.000 0.000 0.683 13 G HA3 0.097 4.057 3.960 0.000 0.000 0.683 13 G C -0.642 174.263 174.900 0.008 0.000 1.320 13 G CA -0.064 45.038 45.100 0.003 0.000 0.847 13 G HN 0.791 nan 8.290 nan 0.000 0.553 14 Q N -0.366 119.448 119.800 0.023 0.000 2.368 14 Q HA 0.591 4.931 4.340 0.000 0.000 0.256 14 Q C 0.111 176.071 176.000 -0.067 0.000 0.980 14 Q CA -0.579 55.240 55.803 0.027 0.000 0.887 14 Q CB 1.419 30.225 28.738 0.114 0.000 1.221 14 Q HN 0.963 nan 8.270 nan 0.000 0.458 15 V N 4.645 124.519 119.914 -0.067 0.000 2.470 15 V HA 0.265 4.385 4.120 0.000 0.000 0.276 15 V C 0.788 176.735 176.094 -0.245 0.000 1.040 15 V CA 0.101 62.322 62.300 -0.132 0.000 1.008 15 V CB 0.393 32.172 31.823 -0.073 0.000 0.990 15 V HN 0.963 nan 8.190 nan 0.000 0.477 16 T N 1.364 115.622 114.554 -0.494 0.000 2.862 16 T HA 0.250 4.600 4.350 0.000 0.000 0.276 16 T C 1.159 175.545 174.700 -0.524 0.000 0.974 16 T CA 0.033 61.529 62.100 -1.005 0.000 0.966 16 T CB 1.420 69.344 68.868 -1.574 0.000 1.072 16 T HN 0.729 nan 8.240 nan 0.000 0.538 17 S N -0.312 115.102 115.700 -0.476 0.000 2.593 17 S HA 0.183 4.654 4.470 0.000 0.000 0.217 17 S C 0.720 175.284 174.600 -0.060 0.000 0.966 17 S CA -0.542 57.614 58.200 -0.074 0.000 0.914 17 S CB -0.452 62.863 63.200 0.191 0.000 0.776 17 S HN 0.616 nan 8.310 nan 0.000 0.523 18 I N 3.429 123.912 120.570 -0.144 0.000 2.396 18 I HA 0.286 4.456 4.170 0.000 0.000 0.289 18 I C -0.219 175.883 176.117 -0.025 0.000 1.056 18 I CA -0.750 60.524 61.300 -0.042 0.000 1.365 18 I CB 0.488 38.474 38.000 -0.024 0.000 1.407 18 I HN 0.216 nan 8.210 nan 0.000 0.509 19 I N 7.732 128.305 120.570 0.004 0.000 2.328 19 I HA 0.135 4.305 4.170 0.000 0.000 0.287 19 I C -0.118 176.021 176.117 0.036 0.000 1.012 19 I CA -0.849 60.462 61.300 0.020 0.000 1.195 19 I CB 0.453 38.453 38.000 0.001 0.000 1.350 19 I HN 0.421 nan 8.210 nan 0.000 0.464 20 Y N 7.887 128.188 120.300 0.001 0.000 2.436 20 Y HA 0.222 4.772 4.550 0.000 0.000 0.336 20 Y C 0.148 176.056 175.900 0.013 0.000 1.049 20 Y CA 0.325 58.440 58.100 0.024 0.000 1.294 20 Y CB 0.374 38.868 38.460 0.057 0.000 1.179 20 Y HN 0.514 nan 8.280 nan 0.000 0.520 21 N N 7.296 125.659 118.700 -0.562 0.000 2.404 21 N HA 0.358 5.098 4.740 0.000 0.000 0.297 21 N C -2.938 172.328 175.510 -0.408 0.000 1.163 21 N CA -1.988 50.871 53.050 -0.318 0.000 0.864 21 N CB 1.466 39.831 38.487 -0.204 0.000 1.247 21 N HN 0.375 nan 8.380 nan 0.000 0.510 22 P HA 0.048 nan 4.420 nan 0.000 0.262 22 P C 0.858 178.092 177.300 -0.110 0.000 1.182 22 P CA 0.914 63.986 63.100 -0.046 0.000 0.761 22 P CB 0.216 31.909 31.700 -0.012 0.000 0.795 23 G N 2.033 110.790 108.800 -0.071 0.000 2.217 23 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 23 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 23 G C 0.061 174.891 174.900 -0.117 0.000 0.990 23 G CA -0.240 44.814 45.100 -0.077 0.000 0.627 23 G HN 0.496 nan 8.290 nan 0.000 0.522 24 D N 0.280 120.510 120.400 -0.285 0.000 2.399 24 D HA 0.459 5.100 4.640 0.000 0.000 0.241 24 D C 0.454 176.727 176.300 -0.044 0.000 1.133 24 D CA 0.289 54.107 54.000 -0.302 0.000 0.890 24 D CB 1.676 42.062 40.800 -0.690 0.000 1.201 24 D HN 0.222 nan 8.370 nan 0.000 0.432 25 V N 3.453 123.371 119.914 0.006 0.000 2.448 25 V HA 0.455 4.576 4.120 0.000 0.000 0.295 25 V C 0.320 176.486 176.094 0.119 0.000 1.025 25 V CA -0.753 61.598 62.300 0.084 0.000 0.859 25 V CB 1.235 33.065 31.823 0.011 0.000 0.988 25 V HN 0.384 nan 8.190 nan 0.000 0.431 26 I N 1.321 122.033 120.570 0.236 0.000 2.892 26 I HA 0.865 5.035 4.170 0.000 0.000 0.306 26 I C -0.520 175.673 176.117 0.127 0.000 1.078 26 I CA -0.393 61.025 61.300 0.196 0.000 1.032 26 I CB 2.833 41.010 38.000 0.295 0.000 1.229 26 I HN 0.439 nan 8.210 nan 0.000 0.435 27 T N 5.508 120.095 114.554 0.055 0.000 2.848 27 T HA 0.631 4.981 4.350 0.000 0.000 0.285 27 T C -0.428 174.297 174.700 0.041 0.000 0.995 27 T CA -0.334 61.778 62.100 0.019 0.000 0.970 27 T CB 1.402 70.235 68.868 -0.058 0.000 0.976 27 T HN 0.405 nan 8.240 nan 0.000 0.441 28 I N 2.682 123.265 120.570 0.021 0.000 2.509 28 I HA 0.606 4.776 4.170 0.000 0.000 0.293 28 I C -0.762 175.368 176.117 0.021 0.000 1.020 28 I CA -1.199 60.110 61.300 0.016 0.000 1.088 28 I CB 2.186 40.156 38.000 -0.050 0.000 1.267 28 I HN 0.235 nan 8.210 nan 0.000 0.430 29 V N 4.785 124.718 119.914 0.032 0.000 2.443 29 V HA 0.650 4.770 4.120 0.000 0.000 0.293 29 V C -0.045 176.046 176.094 -0.006 0.000 1.021 29 V CA -0.469 61.838 62.300 0.011 0.000 0.848 29 V CB 1.601 33.440 31.823 0.026 0.000 0.998 29 V HN 0.844 nan 8.190 nan 0.000 0.424 30 A N 4.071 126.855 122.820 -0.060 0.000 2.342 30 A HA 1.015 5.335 4.320 0.000 0.000 0.323 30 A C -0.162 177.325 177.584 -0.162 0.000 1.125 30 A CA -0.129 51.850 52.037 -0.095 0.000 0.785 30 A CB 1.605 20.499 19.000 -0.176 0.000 1.221 30 A HN 1.421 nan 8.150 nan 0.000 0.463 31 A N 0.990 123.744 122.820 -0.109 0.000 2.556 31 A HA 1.020 5.340 4.320 0.000 0.000 0.294 31 A C 0.169 177.742 177.584 -0.020 0.000 1.091 31 A CA 0.014 51.970 52.037 -0.135 0.000 0.704 31 A CB 1.250 20.202 19.000 -0.080 0.000 1.300 31 A HN 2.850 nan 8.150 nan 0.000 0.406 32 G N -1.332 107.365 108.800 -0.170 0.000 2.373 32 G HA2 0.241 4.201 3.960 0.000 0.000 0.634 32 G HA3 0.241 4.201 3.960 0.000 0.000 0.634 32 G C -1.470 173.319 174.900 -0.184 0.000 1.267 32 G CA -0.363 44.687 45.100 -0.083 0.000 1.008 32 G HN 1.402 nan 8.290 nan 0.000 0.497 33 W N -0.168 121.307 121.300 0.291 0.000 2.883 33 W HA 0.799 5.459 4.660 0.000 0.000 0.335 33 W C 0.209 176.751 176.519 0.037 0.000 1.083 33 W CA -0.028 57.450 57.345 0.222 0.000 1.233 33 W CB 2.533 32.048 29.460 0.093 0.000 1.412 33 W HN 1.419 nan 8.180 nan 0.000 0.490 34 A N 1.561 124.572 122.820 0.318 0.000 2.609 34 A HA 0.850 5.171 4.320 0.000 0.000 0.291 34 A C -1.442 176.308 177.584 0.277 0.000 1.096 34 A CA -0.704 51.349 52.037 0.027 0.000 0.684 34 A CB 2.001 20.704 19.000 -0.495 0.000 1.282 34 A HN 0.416 nan 8.150 nan 0.000 0.412 35 S N -1.199 114.572 115.700 0.118 0.000 2.549 35 S HA 0.578 5.048 4.470 0.000 0.000 0.280 35 S C -0.365 174.318 174.600 0.139 0.000 1.109 35 S CA -0.211 58.118 58.200 0.216 0.000 0.905 35 S CB 0.931 64.173 63.200 0.070 0.000 1.081 35 S HN 1.393 nan 8.310 nan 0.000 0.477 36 Y N 1.896 122.333 120.300 0.228 0.000 2.466 36 Y HA 0.624 5.174 4.550 0.000 0.000 0.272 36 Y C 1.263 177.172 175.900 0.015 0.000 1.169 36 Y CA 0.306 58.469 58.100 0.106 0.000 1.285 36 Y CB -0.024 38.421 38.460 -0.024 0.000 1.078 36 Y HN 0.772 nan 8.280 nan 0.000 0.523 37 G N -0.643 108.039 108.800 -0.198 0.000 4.205 37 G HA2 -0.047 3.913 3.960 0.000 0.000 0.200 37 G HA3 -0.047 3.913 3.960 0.000 0.000 0.200 37 G C -2.242 172.577 174.900 -0.134 0.000 1.190 37 G CA -0.432 44.603 45.100 -0.107 0.000 0.861 37 G HN 0.237 nan 8.290 nan 0.000 0.326 38 P HA 0.219 nan 4.420 nan 0.000 0.270 38 P C 1.328 178.587 177.300 -0.068 0.000 1.227 38 P CA 1.174 64.222 63.100 -0.087 0.000 0.788 38 P CB 0.677 32.377 31.700 -0.000 0.000 0.926 39 T N -2.558 111.956 114.554 -0.067 0.000 2.904 39 T HA -0.118 4.232 4.350 0.000 0.000 0.267 39 T C 0.914 175.514 174.700 -0.166 0.000 1.059 39 T CA 0.525 62.568 62.100 -0.095 0.000 1.137 39 T CB -0.477 68.342 68.868 -0.082 0.000 0.879 39 T HN 0.470 nan 8.240 nan 0.000 0.467 40 Q N 1.269 120.929 119.800 -0.234 0.000 2.474 40 Q HA 0.205 4.545 4.340 0.000 0.000 0.256 40 Q C -0.692 174.935 176.000 -0.622 0.000 1.048 40 Q CA 0.264 55.773 55.803 -0.490 0.000 0.922 40 Q CB 0.442 28.796 28.738 -0.640 0.000 1.288 40 Q HN 0.398 nan 8.270 nan 0.000 0.484 41 K N 1.637 121.607 120.400 -0.717 0.000 2.435 41 K HA 0.464 4.785 4.320 0.000 0.000 0.251 41 K C -1.255 175.140 176.600 -0.342 0.000 0.954 41 K CA -0.770 55.326 56.287 -0.319 0.000 0.820 41 K CB 1.601 34.093 32.500 -0.012 0.000 1.292 41 K HN 0.569 nan 8.250 nan 0.000 0.436 42 W N 0.015 121.567 121.300 0.419 0.000 2.882 42 W HA 0.413 5.073 4.660 0.000 0.000 0.345 42 W C 0.249 177.110 176.519 0.571 0.000 1.125 42 W CA -0.990 56.656 57.345 0.501 0.000 1.167 42 W CB 1.825 31.498 29.460 0.355 0.000 1.431 42 W HN 0.758 nan 8.180 nan 0.000 0.543 43 G N 1.056 110.168 108.800 0.520 0.000 2.525 43 G HA2 0.305 4.265 3.960 0.000 0.000 0.287 43 G HA3 0.305 4.265 3.960 0.000 0.000 0.287 43 G C -1.697 173.246 174.900 0.072 0.000 1.350 43 G CA -0.874 44.263 45.100 0.061 0.000 1.039 43 G HN 0.135 nan 8.290 nan 0.000 0.513 44 P HA -0.043 nan 4.420 nan 0.000 0.234 44 P C 0.935 178.075 177.300 -0.267 0.000 1.167 44 P CA 0.921 63.511 63.100 -0.851 0.000 0.763 44 P CB 0.267 31.311 31.700 -1.095 0.000 0.835 45 Q N -0.557 119.196 119.800 -0.078 0.000 2.451 45 Q HA 0.222 4.562 4.340 0.000 0.000 0.206 45 Q C 1.224 177.335 176.000 0.185 0.000 0.947 45 Q CA 0.396 56.233 55.803 0.056 0.000 0.937 45 Q CB -0.145 28.657 28.738 0.105 0.000 1.025 45 Q HN 0.218 nan 8.270 nan 0.000 0.511 46 G N 1.965 110.882 108.800 0.196 0.000 2.598 46 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 46 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 46 G C -0.904 173.995 174.900 -0.002 0.000 1.302 46 G CA -0.176 45.015 45.100 0.151 0.000 0.903 46 G HN 0.326 nan 8.290 nan 0.000 0.575 47 D N 0.721 120.899 120.400 -0.371 0.000 2.443 47 D HA 0.388 5.028 4.640 0.000 0.000 0.221 47 D C 1.872 177.799 176.300 -0.621 0.000 1.097 47 D CA -0.262 53.347 54.000 -0.651 0.000 0.865 47 D CB 0.464 40.580 40.800 -1.141 0.000 1.034 47 D HN 0.637 nan 8.370 nan 0.000 0.511 48 R N 2.455 122.494 120.500 -0.769 0.000 2.328 48 R HA 0.002 4.342 4.340 0.000 0.000 0.207 48 R C 0.542 176.425 176.300 -0.694 0.000 1.056 48 R CA 0.932 56.164 56.100 -1.447 0.000 1.016 48 R CB 0.067 29.844 30.300 -0.871 0.000 0.872 48 R HN 0.362 nan 8.270 nan 0.000 0.471 49 E N -0.141 119.863 120.200 -0.326 0.000 2.415 49 E HA 0.001 4.351 4.350 0.000 0.000 0.197 49 E C -0.384 176.175 176.600 -0.069 0.000 1.007 49 E CA -0.121 56.203 56.400 -0.126 0.000 0.890 49 E CB 0.219 29.919 29.700 0.001 0.000 0.891 49 E HN 0.310 nan 8.360 nan 0.000 0.496 50 H N 2.086 121.020 119.070 -0.226 0.000 2.610 50 H HA 0.119 4.675 4.556 0.000 0.000 0.336 50 H C -2.112 173.128 175.328 -0.146 0.000 1.087 50 H CA -1.902 54.029 56.048 -0.194 0.000 1.405 50 H CB 0.680 30.230 29.762 -0.353 0.000 1.460 50 H HN -0.076 nan 8.280 nan 0.000 0.538 51 P HA 0.089 nan 4.420 nan 0.000 0.279 51 P C -0.652 176.531 177.300 -0.195 0.000 1.252 51 P CA -0.587 62.380 63.100 -0.223 0.000 0.811 51 P CB 0.916 32.483 31.700 -0.221 0.000 1.035 52 D N 1.158 121.516 120.400 -0.071 0.000 2.344 52 D HA 0.014 4.654 4.640 0.000 0.000 0.253 52 D C 0.155 176.436 176.300 -0.032 0.000 1.255 52 D CA 0.267 54.256 54.000 -0.018 0.000 0.894 52 D CB 0.315 41.143 40.800 0.046 0.000 1.067 52 D HN 0.210 nan 8.370 nan 0.000 0.492 53 Q N 2.300 122.081 119.800 -0.032 0.000 2.211 53 Q HA 0.350 4.690 4.340 0.000 0.000 0.231 53 Q C 0.575 176.594 176.000 0.031 0.000 0.865 53 Q CA -0.257 55.536 55.803 -0.017 0.000 0.997 53 Q CB 0.815 29.535 28.738 -0.029 0.000 1.101 53 Q HN 0.684 nan 8.270 nan 0.000 0.468 54 G N 0.994 109.847 108.800 0.087 0.000 2.337 54 G HA2 -0.162 3.798 3.960 0.000 0.000 0.134 54 G HA3 -0.162 3.798 3.960 0.000 0.000 0.134 54 G C -0.307 174.667 174.900 0.124 0.000 1.052 54 G CA -0.688 44.508 45.100 0.160 0.000 0.737 54 G HN 0.219 nan 8.290 nan 0.000 0.485 55 L N 0.479 121.757 121.223 0.092 0.000 2.452 55 L HA 0.352 4.693 4.340 0.000 0.000 0.267 55 L C 2.469 179.195 176.870 -0.239 0.000 1.188 55 L CA -0.151 54.649 54.840 -0.067 0.000 0.821 55 L CB 0.537 42.550 42.059 -0.076 0.000 1.102 55 L HN 0.413 nan 8.230 nan 0.000 0.470 56 I N -0.815 119.675 120.570 -0.134 0.000 2.567 56 I HA -0.091 4.079 4.170 0.000 0.000 0.257 56 I C 0.779 176.737 176.117 -0.264 0.000 1.184 56 I CA 0.740 61.954 61.300 -0.143 0.000 1.451 56 I CB -0.092 37.907 38.000 -0.002 0.000 1.089 56 I HN 0.450 nan 8.210 nan 0.000 0.441 57 C N 2.063 121.187 119.300 -0.292 0.000 2.442 57 C HA 0.442 4.902 4.460 0.000 0.000 0.335 57 C C 1.201 176.038 174.990 -0.255 0.000 1.134 57 C CA -0.623 58.235 59.018 -0.266 0.000 1.344 57 C CB 0.386 28.036 27.740 -0.150 0.000 1.956 57 C HN 0.391 nan 8.230 nan 0.000 0.438 58 H N 1.556 120.590 119.070 -0.059 0.000 2.555 58 H HA 0.073 4.629 4.556 0.000 0.000 0.269 58 H C 0.643 175.911 175.328 -0.100 0.000 0.988 58 H CA 0.768 56.776 56.048 -0.068 0.000 1.178 58 H CB 0.285 30.017 29.762 -0.049 0.000 1.373 58 H HN 0.708 nan 8.280 nan 0.000 0.588 59 D N 0.305 120.681 120.400 -0.039 0.000 2.368 59 D HA 0.346 4.987 4.640 0.000 0.000 0.218 59 D C 0.435 176.611 176.300 -0.207 0.000 1.112 59 D CA 0.118 54.055 54.000 -0.105 0.000 0.834 59 D CB 0.740 41.496 40.800 -0.074 0.000 0.953 59 D HN 0.245 nan 8.370 nan 0.000 0.505 60 A N -0.061 122.620 122.820 -0.230 0.000 2.587 60 A HA 0.558 4.878 4.320 0.000 0.000 0.293 60 A C -0.916 176.505 177.584 -0.272 0.000 1.087 60 A CA -0.678 51.165 52.037 -0.322 0.000 0.692 60 A CB 1.066 19.943 19.000 -0.205 0.000 1.291 60 A HN -0.120 nan 8.150 nan 0.000 0.407 61 F N 0.094 119.981 119.950 -0.104 0.000 2.440 61 F HA 0.369 4.896 4.527 0.000 0.000 0.323 61 F C 1.421 177.088 175.800 -0.221 0.000 1.192 61 F CA -0.647 57.270 58.000 -0.139 0.000 1.252 61 F CB 0.426 39.351 39.000 -0.125 0.000 1.214 61 F HN 0.635 nan 8.300 nan 0.000 0.578 62 C N 2.253 121.512 119.300 -0.068 0.000 2.642 62 C HA 0.407 4.867 4.460 0.000 0.000 0.420 62 C C 1.359 176.109 174.990 -0.400 0.000 1.349 62 C CA 0.808 59.620 59.018 -0.345 0.000 1.821 62 C CB -1.118 26.297 27.740 -0.543 0.000 2.637 62 C HN 1.180 nan 8.230 nan 0.000 0.605 63 G N 3.891 112.381 108.800 -0.517 0.000 2.176 63 G HA2 0.010 3.970 3.960 0.000 0.000 0.253 63 G HA3 0.010 3.970 3.960 0.000 0.000 0.253 63 G C 0.222 174.974 174.900 -0.247 0.000 0.979 63 G CA 0.296 45.091 45.100 -0.509 0.000 0.641 63 G HN 1.738 nan 8.290 nan 0.000 0.530 64 A N -0.279 122.424 122.820 -0.194 0.000 2.304 64 A HA 0.766 5.086 4.320 0.000 0.000 0.271 64 A C 0.333 177.912 177.584 -0.008 0.000 1.091 64 A CA -0.106 51.903 52.037 -0.047 0.000 0.812 64 A CB 0.865 19.831 19.000 -0.055 0.000 1.056 64 A HN 1.408 nan 8.150 nan 0.000 0.489 65 L N 2.566 123.798 121.223 0.015 0.000 2.367 65 L HA 0.508 4.848 4.340 0.000 0.000 0.275 65 L C 0.110 176.967 176.870 -0.023 0.000 1.129 65 L CA 0.460 55.341 54.840 0.069 0.000 0.839 65 L CB 0.806 42.839 42.059 -0.043 0.000 1.133 65 L HN 0.788 nan 8.230 nan 0.000 0.453 66 V N 3.504 123.422 119.914 0.007 0.000 3.158 66 V HA 0.767 4.887 4.120 0.000 0.000 0.311 66 V C -0.474 175.596 176.094 -0.040 0.000 1.181 66 V CA -0.859 61.412 62.300 -0.048 0.000 1.054 66 V CB 1.941 33.730 31.823 -0.057 0.000 1.085 66 V HN 1.006 nan 8.190 nan 0.000 0.446 67 M N 0.587 120.140 119.600 -0.079 0.000 2.667 67 M HA 0.767 5.247 4.480 0.000 0.000 0.286 67 M C -1.437 174.821 176.300 -0.070 0.000 1.270 67 M CA -0.818 54.435 55.300 -0.079 0.000 0.826 67 M CB 2.677 35.202 32.600 -0.125 0.000 1.743 67 M HN 0.623 nan 8.290 nan 0.000 0.460 68 K N 1.373 121.736 120.400 -0.061 0.000 2.318 68 K HA 0.727 5.047 4.320 0.000 0.000 0.249 68 K C -1.436 175.135 176.600 -0.048 0.000 0.942 68 K CA -0.535 55.723 56.287 -0.048 0.000 0.808 68 K CB 2.777 35.254 32.500 -0.038 0.000 1.189 68 K HN 0.632 nan 8.250 nan 0.000 0.428 69 I N 2.710 123.261 120.570 -0.032 0.000 2.355 69 I HA 0.254 4.424 4.170 0.000 0.000 0.288 69 I C 0.917 177.036 176.117 0.005 0.000 0.999 69 I CA -0.043 61.250 61.300 -0.012 0.000 1.163 69 I CB 1.066 39.047 38.000 -0.031 0.000 1.316 69 I HN 0.963 nan 8.210 nan 0.000 0.454 70 G N 6.317 115.123 108.800 0.011 0.000 2.611 70 G HA2 -0.393 3.567 3.960 0.000 0.000 0.301 70 G HA3 -0.393 3.567 3.960 0.000 0.000 0.301 70 G C 0.380 175.278 174.900 -0.004 0.000 1.233 70 G CA 0.810 45.916 45.100 0.010 0.000 0.993 70 G HN 0.917 nan 8.290 nan 0.000 0.553 71 N N 0.931 119.631 118.700 -0.001 0.000 2.295 71 N HA 0.363 5.103 4.740 0.000 0.000 0.221 71 N C 0.934 176.440 175.510 -0.007 0.000 1.129 71 N CA 0.985 54.031 53.050 -0.007 0.000 0.836 71 N CB 0.155 38.639 38.487 -0.004 0.000 1.040 71 N HN 1.143 nan 8.380 nan 0.000 0.494 72 S N -1.198 114.498 115.700 -0.007 0.000 2.580 72 S HA 0.388 4.858 4.470 0.000 0.000 0.266 72 S C 0.958 175.550 174.600 -0.014 0.000 1.354 72 S CA -0.371 57.823 58.200 -0.009 0.000 1.008 72 S CB 0.251 63.446 63.200 -0.008 0.000 0.898 72 S HN 0.375 nan 8.310 nan 0.000 0.555 73 G N 0.743 109.536 108.800 -0.013 0.000 2.684 73 G HA2 0.417 4.377 3.960 0.000 0.000 0.255 73 G HA3 0.417 4.377 3.960 0.000 0.000 0.255 73 G C 0.309 175.192 174.900 -0.027 0.000 1.219 73 G CA -0.157 44.931 45.100 -0.020 0.000 0.901 73 G HN 1.223 nan 8.290 nan 0.000 0.548 74 T N -1.826 112.703 114.554 -0.041 0.000 2.919 74 T HA 0.482 4.832 4.350 0.000 0.000 0.302 74 T C 0.069 174.738 174.700 -0.051 0.000 1.031 74 T CA -0.149 61.920 62.100 -0.052 0.000 1.127 74 T CB 0.675 69.502 68.868 -0.069 0.000 0.952 74 T HN 0.298 nan 8.240 nan 0.000 0.540 75 I N 3.914 124.448 120.570 -0.060 0.000 2.498 75 I HA 0.371 4.542 4.170 0.000 0.000 0.290 75 I C -2.485 173.567 176.117 -0.108 0.000 1.032 75 I CA -3.074 58.190 61.300 -0.060 0.000 1.073 75 I CB 2.618 40.591 38.000 -0.044 0.000 1.251 75 I HN 0.435 nan 8.210 nan 0.000 0.426 76 P HA 0.089 nan 4.420 nan 0.000 0.271 76 P C 0.286 177.471 177.300 -0.191 0.000 1.216 76 P CA -0.049 62.968 63.100 -0.138 0.000 0.771 76 P CB 1.166 32.787 31.700 -0.131 0.000 0.864 77 V N 1.418 121.221 119.914 -0.185 0.000 2.911 77 V HA 0.008 4.128 4.120 0.000 0.000 0.237 77 V C 1.050 177.034 176.094 -0.182 0.000 1.156 77 V CA 0.534 62.702 62.300 -0.221 0.000 1.180 77 V CB -0.904 30.805 31.823 -0.191 0.000 0.932 77 V HN 0.633 nan 8.190 nan 0.000 0.483 78 N N 0.655 119.258 118.700 -0.162 0.000 1.192 78 N HA -0.291 4.449 4.740 0.000 0.000 0.127 78 N C 1.500 176.889 175.510 -0.200 0.000 0.811 78 N CA 2.754 55.706 53.050 -0.163 0.000 0.897 78 N CB -1.394 37.021 38.487 -0.120 0.000 1.110 78 N HN 0.559 nan 8.380 nan 0.000 0.573 79 T N -1.707 112.749 114.554 -0.163 0.000 3.035 79 T HA 0.382 4.732 4.350 0.000 0.000 0.268 79 T C 1.042 175.669 174.700 -0.123 0.000 1.109 79 T CA 1.756 63.759 62.100 -0.163 0.000 1.119 79 T CB -0.264 68.534 68.868 -0.117 0.000 0.900 79 T HN 1.253 nan 8.240 nan 0.000 0.503 80 G N 0.077 108.808 108.800 -0.115 0.000 2.362 80 G HA2 0.388 4.348 3.960 0.000 0.000 0.288 80 G HA3 0.388 4.348 3.960 0.000 0.000 0.288 80 G C -2.278 172.561 174.900 -0.103 0.000 1.305 80 G CA -0.969 44.074 45.100 -0.095 0.000 0.910 80 G HN 0.429 nan 8.290 nan 0.000 0.518 81 L N -0.394 120.782 121.223 -0.079 0.000 2.431 81 L HA 0.688 5.028 4.340 0.000 0.000 0.266 81 L C -1.319 175.631 176.870 0.133 0.000 0.978 81 L CA -0.672 54.126 54.840 -0.071 0.000 0.822 81 L CB 2.514 44.342 42.059 -0.385 0.000 1.310 81 L HN 0.583 nan 8.230 nan 0.000 0.409 82 F N 3.322 123.309 119.950 0.062 0.000 2.427 82 F HA 0.500 5.027 4.527 0.000 0.000 0.348 82 F C 0.591 176.480 175.800 0.148 0.000 1.125 82 F CA -0.474 57.578 58.000 0.086 0.000 0.989 82 F CB 0.765 39.798 39.000 0.056 0.000 1.165 82 F HN 0.482 nan 8.300 nan 0.000 0.442 83 R N 3.751 124.060 120.500 -0.318 0.000 3.188 83 R HA -0.270 4.070 4.340 0.000 0.000 0.247 83 R C -1.520 174.836 176.300 0.094 0.000 0.918 83 R CA 0.782 56.759 56.100 -0.205 0.000 0.629 83 R CB -1.316 28.734 30.300 -0.417 0.000 1.087 83 R HN 0.710 nan 8.270 nan 0.000 0.462 84 W N 1.209 122.493 121.300 -0.027 0.000 2.478 84 W HA 0.505 5.165 4.660 0.000 0.000 0.318 84 W C -0.475 176.077 176.519 0.055 0.000 1.062 84 W CA -0.687 56.670 57.345 0.020 0.000 1.210 84 W CB 1.124 30.594 29.460 0.017 0.000 1.325 84 W HN -0.037 nan 8.180 nan 0.000 0.496 85 V N 6.562 126.214 119.914 -0.437 0.000 2.435 85 V HA 0.676 4.796 4.120 0.000 0.000 0.290 85 V C 0.621 175.995 176.094 -1.199 0.000 1.030 85 V CA -0.990 61.024 62.300 -0.477 0.000 0.881 85 V CB 0.575 32.256 31.823 -0.235 0.000 0.983 85 V HN 0.759 nan 8.190 nan 0.000 0.445 86 A N 6.513 128.721 122.820 -1.019 0.000 2.313 86 A HA 0.749 5.069 4.320 0.000 0.000 0.261 86 A C -2.222 175.032 177.584 -0.549 0.000 1.090 86 A CA -1.262 50.071 52.037 -1.172 0.000 0.807 86 A CB -0.330 18.057 19.000 -1.023 0.000 1.055 86 A HN 0.717 nan 8.150 nan 0.000 0.492 87 P HA 0.026 nan 4.420 nan 0.000 0.269 87 P C -0.371 176.862 177.300 -0.113 0.000 1.217 87 P CA -0.258 62.741 63.100 -0.168 0.000 0.783 87 P CB 0.267 31.920 31.700 -0.079 0.000 0.898 88 N N 2.837 121.491 118.700 -0.076 0.000 2.492 88 N HA -0.038 4.702 4.740 0.000 0.000 0.262 88 N C 0.483 175.979 175.510 -0.022 0.000 1.202 88 N CA 0.393 53.417 53.050 -0.043 0.000 0.926 88 N CB 0.012 38.477 38.487 -0.037 0.000 1.078 88 N HN 0.427 nan 8.380 nan 0.000 0.454 89 N N -0.963 117.736 118.700 -0.001 0.000 2.972 89 N HA -0.171 4.569 4.740 0.000 0.000 0.225 89 N C -0.626 174.899 175.510 0.024 0.000 0.883 89 N CA 0.455 53.513 53.050 0.012 0.000 1.010 89 N CB -0.965 37.524 38.487 0.002 0.000 1.052 89 N HN 0.228 nan 8.380 nan 0.000 0.598 90 V N 2.421 122.344 119.914 0.015 0.000 2.508 90 V HA 0.271 4.391 4.120 0.000 0.000 0.281 90 V C 0.668 176.829 176.094 0.111 0.000 1.041 90 V CA 0.458 62.768 62.300 0.016 0.000 1.016 90 V CB 1.151 32.944 31.823 -0.050 0.000 0.984 90 V HN 0.312 nan 8.190 nan 0.000 0.478 91 Q N 4.075 123.949 119.800 0.123 0.000 2.633 91 Q HA 0.777 5.117 4.340 0.000 0.000 0.289 91 Q C -0.396 175.679 176.000 0.124 0.000 0.940 91 Q CA -0.410 55.520 55.803 0.211 0.000 0.785 91 Q CB 2.282 31.119 28.738 0.164 0.000 1.467 91 Q HN 1.127 nan 8.270 nan 0.000 0.401 92 G N 0.008 108.889 108.800 0.135 0.000 2.331 92 G HA2 0.399 4.359 3.960 0.000 0.000 0.479 92 G HA3 0.399 4.359 3.960 0.000 0.000 0.479 92 G C -1.031 173.909 174.900 0.067 0.000 1.262 92 G CA -0.374 44.768 45.100 0.070 0.000 1.029 92 G HN 1.301 nan 8.290 nan 0.000 0.487 93 A N -0.457 122.374 122.820 0.018 0.000 2.511 93 A HA 0.542 4.862 4.320 0.000 0.000 0.242 93 A C 0.705 178.270 177.584 -0.031 0.000 1.069 93 A CA 0.322 52.348 52.037 -0.018 0.000 0.763 93 A CB -0.215 18.759 19.000 -0.044 0.000 1.001 93 A HN 1.066 nan 8.150 nan 0.000 0.498 94 I N 2.439 122.970 120.570 -0.066 0.000 2.352 94 I HA 0.180 4.350 4.170 0.000 0.000 0.290 94 I C 0.085 176.097 176.117 -0.174 0.000 1.036 94 I CA 0.270 61.509 61.300 -0.101 0.000 1.336 94 I CB 1.038 38.976 38.000 -0.104 0.000 1.407 94 I HN 0.555 nan 8.210 nan 0.000 0.497 95 T N 7.539 122.015 114.554 -0.129 0.000 2.770 95 T HA 0.505 4.855 4.350 0.000 0.000 0.283 95 T C -0.096 174.548 174.700 -0.094 0.000 0.988 95 T CA -0.544 61.483 62.100 -0.122 0.000 0.957 95 T CB 0.929 69.751 68.868 -0.076 0.000 0.930 95 T HN 0.276 nan 8.240 nan 0.000 0.443 96 L N 4.644 125.814 121.223 -0.089 0.000 2.292 96 L HA 0.640 4.980 4.340 0.000 0.000 0.284 96 L C -0.339 176.566 176.870 0.059 0.000 1.065 96 L CA -0.690 54.144 54.840 -0.010 0.000 0.806 96 L CB 0.687 42.760 42.059 0.024 0.000 1.175 96 L HN 0.526 nan 8.230 nan 0.000 0.431 97 I N 2.048 122.678 120.570 0.099 0.000 2.656 97 I HA 0.224 4.394 4.170 0.000 0.000 0.292 97 I C -0.932 175.345 176.117 0.266 0.000 1.144 97 I CA -0.813 60.582 61.300 0.158 0.000 1.038 97 I CB 2.032 40.088 38.000 0.094 0.000 1.244 97 I HN 0.345 nan 8.210 nan 0.000 0.420 98 Y N 4.808 125.237 120.300 0.216 0.000 2.526 98 Y HA 0.125 4.675 4.550 0.000 0.000 0.330 98 Y C 0.615 176.646 175.900 0.219 0.000 1.156 98 Y CA 0.129 58.371 58.100 0.236 0.000 1.419 98 Y CB 0.432 39.011 38.460 0.197 0.000 1.250 98 Y HN 0.536 nan 8.280 nan 0.000 0.540 99 N N 5.109 123.692 118.700 -0.195 0.000 2.406 99 N HA 0.091 4.832 4.740 0.000 0.000 0.265 99 N C -1.311 173.984 175.510 -0.358 0.000 1.203 99 N CA 0.390 53.315 53.050 -0.209 0.000 0.945 99 N CB -0.036 38.324 38.487 -0.211 0.000 1.165 99 N HN 0.729 nan 8.380 nan 0.000 0.485 100 D N 1.123 121.388 120.400 -0.226 0.000 2.664 100 D HA 0.330 4.970 4.640 0.000 0.000 0.292 100 D C -1.074 175.141 176.300 -0.141 0.000 1.214 100 D CA -0.513 53.267 54.000 -0.368 0.000 0.932 100 D CB 1.500 41.837 40.800 -0.772 0.000 1.420 100 D HN 0.042 nan 8.370 nan 0.000 0.471 101 V N 2.470 122.322 119.914 -0.103 0.000 2.555 101 V HA 0.287 4.407 4.120 0.000 0.000 0.286 101 V C -1.884 174.323 176.094 0.189 0.000 1.044 101 V CA -1.092 61.232 62.300 0.040 0.000 1.026 101 V CB 1.025 32.864 31.823 0.027 0.000 0.981 101 V HN 0.476 nan 8.190 nan 0.000 0.480 102 P HA 0.121 nan 4.420 nan 0.000 0.264 102 P C 0.990 178.408 177.300 0.197 0.000 1.183 102 P CA 1.494 64.738 63.100 0.240 0.000 0.763 102 P CB 0.426 32.198 31.700 0.119 0.000 0.807 103 G N 2.205 111.132 108.800 0.212 0.000 2.212 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.266 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.266 103 G C 0.672 175.678 174.900 0.178 0.000 0.978 103 G CA 0.666 45.860 45.100 0.157 0.000 0.632 103 G HN 0.738 nan 8.290 nan 0.000 0.537 104 T N -3.056 111.632 114.554 0.223 0.000 3.215 104 T HA 0.490 4.841 4.350 0.000 0.000 0.271 104 T C 1.285 176.061 174.700 0.128 0.000 1.012 104 T CA 0.329 62.513 62.100 0.140 0.000 0.899 104 T CB -0.096 68.817 68.868 0.076 0.000 1.089 104 T HN 0.259 nan 8.240 nan 0.000 0.552 105 Y N 1.213 121.561 120.300 0.079 0.000 2.544 105 Y HA 0.343 4.893 4.550 0.000 0.000 0.286 105 Y C 2.498 178.429 175.900 0.051 0.000 1.141 105 Y CA 0.270 58.420 58.100 0.084 0.000 1.299 105 Y CB -0.306 38.199 38.460 0.074 0.000 1.030 105 Y HN 0.459 nan 8.280 nan 0.000 0.543 106 G N 0.674 109.578 108.800 0.174 0.000 2.443 106 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 106 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 106 G C 1.353 176.292 174.900 0.065 0.000 1.131 106 G CA 1.028 46.190 45.100 0.103 0.000 0.775 106 G HN 0.456 nan 8.290 nan 0.000 0.547 107 N N 0.631 119.367 118.700 0.060 0.000 2.268 107 N HA 0.046 4.787 4.740 0.000 0.000 0.204 107 N C -0.193 175.324 175.510 0.012 0.000 1.124 107 N CA -0.410 52.659 53.050 0.032 0.000 0.838 107 N CB -0.345 38.162 38.487 0.034 0.000 0.994 107 N HN 0.031 nan 8.380 nan 0.000 0.489 108 N N 0.565 119.272 118.700 0.011 0.000 2.467 108 N HA 0.277 5.017 4.740 0.000 0.000 0.262 108 N C -0.155 175.303 175.510 -0.087 0.000 1.234 108 N CA -0.180 52.844 53.050 -0.044 0.000 0.952 108 N CB 1.270 39.711 38.487 -0.077 0.000 1.158 108 N HN 0.430 nan 8.380 nan 0.000 0.463 109 S N -1.646 113.971 115.700 -0.139 0.000 2.607 109 S HA 0.849 5.319 4.470 0.000 0.000 0.273 109 S C 0.079 174.570 174.600 -0.180 0.000 1.148 109 S CA -0.115 58.008 58.200 -0.128 0.000 0.833 109 S CB 1.429 64.585 63.200 -0.074 0.000 1.130 109 S HN 0.997 nan 8.310 nan 0.000 0.470 110 G N 0.702 109.417 108.800 -0.143 0.000 2.741 110 G HA2 0.346 4.306 3.960 0.000 0.000 0.222 110 G HA3 0.346 4.306 3.960 0.000 0.000 0.222 110 G C -0.201 174.545 174.900 -0.255 0.000 1.364 110 G CA 0.208 45.224 45.100 -0.140 0.000 0.866 110 G HN 2.508 nan 8.290 nan 0.000 0.555 111 S N -1.743 113.799 115.700 -0.265 0.000 2.636 111 S HA 0.793 5.263 4.470 0.000 0.000 0.268 111 S C -1.304 173.106 174.600 -0.316 0.000 1.159 111 S CA -0.844 57.151 58.200 -0.343 0.000 0.815 111 S CB 1.782 64.904 63.200 -0.129 0.000 1.130 111 S HN 1.481 nan 8.310 nan 0.000 0.471 112 F N 1.290 121.277 119.950 0.062 0.000 2.469 112 F HA 0.731 5.259 4.527 0.000 0.000 0.332 112 F C 0.782 176.611 175.800 0.049 0.000 1.103 112 F CA -1.007 57.024 58.000 0.052 0.000 0.979 112 F CB 2.028 41.076 39.000 0.079 0.000 1.137 112 F HN 0.670 nan 8.300 nan 0.000 0.463 113 S N 2.369 118.201 115.700 0.219 0.000 2.452 113 S HA 0.704 5.174 4.470 0.000 0.000 0.284 113 S C -0.914 173.747 174.600 0.102 0.000 1.171 113 S CA -0.374 57.889 58.200 0.106 0.000 1.064 113 S CB 0.165 63.393 63.200 0.048 0.000 0.967 113 S HN 0.400 nan 8.310 nan 0.000 0.484 114 V N 5.649 125.622 119.914 0.099 0.000 2.588 114 V HA 0.457 4.577 4.120 0.000 0.000 0.304 114 V C -0.548 175.607 176.094 0.101 0.000 1.042 114 V CA -1.059 61.333 62.300 0.153 0.000 0.877 114 V CB 1.985 33.994 31.823 0.311 0.000 0.996 114 V HN 0.890 nan 8.190 nan 0.000 0.425 115 N N 3.559 122.316 118.700 0.096 0.000 2.400 115 N HA 0.748 5.489 4.740 0.000 0.000 0.288 115 N C -1.158 174.460 175.510 0.180 0.000 1.024 115 N CA -0.459 52.649 53.050 0.098 0.000 0.894 115 N CB 1.865 40.376 38.487 0.040 0.000 1.173 115 N HN 0.599 nan 8.380 nan 0.000 0.487 116 I N 0.958 121.687 120.570 0.265 0.000 2.466 116 I HA 0.586 4.756 4.170 0.000 0.000 0.289 116 I C 0.296 176.514 176.117 0.168 0.000 1.026 116 I CA -0.768 60.657 61.300 0.209 0.000 1.078 116 I CB 2.046 40.181 38.000 0.225 0.000 1.249 116 I HN 0.482 nan 8.210 nan 0.000 0.429 117 G N 4.494 113.359 108.800 0.108 0.000 2.533 117 G HA2 0.555 4.516 3.960 0.000 0.000 0.304 117 G HA3 0.555 4.516 3.960 0.000 0.000 0.304 117 G C -1.217 173.724 174.900 0.068 0.000 1.263 117 G CA -0.746 44.404 45.100 0.083 0.000 0.964 117 G HN 0.445 nan 8.290 nan 0.000 0.479 118 K N 1.229 121.659 120.400 0.050 0.000 2.234 118 K HA 0.259 4.579 4.320 0.000 0.000 0.282 118 K C -0.646 175.957 176.600 0.004 0.000 1.039 118 K CA -0.522 55.782 56.287 0.028 0.000 0.928 118 K CB 1.211 33.715 32.500 0.007 0.000 1.039 118 K HN 0.444 nan 8.250 nan 0.000 0.470 119 D N 2.019 122.412 120.400 -0.011 0.000 2.423 119 D HA 0.059 4.699 4.640 0.000 0.000 0.255 119 D C 0.243 176.523 176.300 -0.032 0.000 1.174 119 D CA -0.295 53.682 54.000 -0.037 0.000 1.008 119 D CB 0.780 41.533 40.800 -0.078 0.000 1.101 119 D HN 0.325 nan 8.370 nan 0.000 0.516 120 Q N 0.004 119.783 119.800 -0.035 0.000 2.364 120 Q HA 0.304 4.644 4.340 0.000 0.000 0.267 120 Q C -0.033 175.948 176.000 -0.031 0.000 0.999 120 Q CA 0.191 55.977 55.803 -0.028 0.000 0.886 120 Q CB 0.874 29.599 28.738 -0.022 0.000 1.243 120 Q HN 0.457 nan 8.270 nan 0.000 0.415 121 S N 0.000 115.682 115.700 -0.031 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 -0.032 0.000 1.107 121 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517