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_T 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 0.000 177.715 177.584 0.218 0.000 1.274 1 A CA 0.000 52.115 52.037 0.131 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 W N 0.878 122.188 121.300 0.017 0.000 3.022 2 W HA 0.722 5.382 4.660 0.000 0.000 0.335 2 W C -0.809 175.721 176.519 0.019 0.000 1.133 2 W CA -0.288 57.068 57.345 0.018 0.000 1.219 2 W CB 1.696 31.169 29.460 0.022 0.000 1.409 2 W HN 0.899 nan 8.180 nan 0.000 0.507 3 K N 4.280 124.187 120.400 -0.823 0.000 2.468 3 K HA 0.830 5.150 4.320 -0.000 0.000 0.252 3 K C -0.502 175.217 176.600 -1.469 0.000 0.932 3 K CA -0.450 55.307 56.287 -0.883 0.000 0.794 3 K CB 1.780 34.045 32.500 -0.392 0.000 1.241 3 K HN 0.782 nan 8.250 nan 0.000 0.428 4 G N 1.866 109.866 108.800 -1.333 0.000 2.428 4 G HA2 0.189 4.149 3.960 -0.000 0.000 0.304 4 G HA3 0.189 4.149 3.960 -0.000 0.000 0.304 4 G C -1.652 173.119 174.900 -0.216 0.000 1.303 4 G CA -0.757 43.892 45.100 -0.751 0.000 0.825 4 G HN 0.529 nan 8.290 nan 0.000 0.484 5 E N -0.891 119.313 120.200 0.006 0.000 2.231 5 E HA 0.536 4.886 4.350 -0.000 0.000 0.277 5 E C -0.792 175.934 176.600 0.209 0.000 0.999 5 E CA -0.615 55.846 56.400 0.103 0.000 0.827 5 E CB 2.378 32.110 29.700 0.053 0.000 1.101 5 E HN 0.221 nan 8.360 nan 0.000 0.393 6 V N 4.420 124.460 119.914 0.210 0.000 2.326 6 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 6 V C -0.397 175.741 176.094 0.074 0.000 1.015 6 V CA -0.787 61.631 62.300 0.196 0.000 0.823 6 V CB 0.802 32.792 31.823 0.278 0.000 1.009 6 V HN 0.538 nan 8.190 nan 0.000 0.436 7 L N 3.991 125.234 121.223 0.032 0.000 2.410 7 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 7 L C 1.734 178.532 176.870 -0.120 0.000 1.144 7 L CA 0.958 55.761 54.840 -0.061 0.000 0.863 7 L CB 0.935 42.976 42.059 -0.030 0.000 1.140 7 L HN 0.770 nan 8.230 nan 0.000 0.463 8 A N 3.864 126.448 122.820 -0.393 0.000 1.958 8 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 8 A C 1.648 179.088 177.584 -0.240 0.000 1.178 8 A CA 2.120 53.661 52.037 -0.827 0.000 0.642 8 A CB -0.741 17.514 19.000 -1.242 0.000 0.816 8 A HN 0.930 nan 8.150 nan 0.000 0.453 9 N N -0.534 118.124 118.700 -0.071 0.000 2.322 9 N HA -0.017 4.723 4.740 -0.000 0.000 0.194 9 N C -0.108 175.482 175.510 0.133 0.000 1.126 9 N CA 0.174 53.292 53.050 0.113 0.000 0.845 9 N CB -0.674 37.834 38.487 0.036 0.000 0.976 9 N HN 0.282 nan 8.380 nan 0.000 0.475 10 N N 1.562 120.319 118.700 0.095 0.000 2.555 10 N HA 0.019 4.759 4.740 -0.000 0.000 0.244 10 N C 0.623 176.070 175.510 -0.105 0.000 1.114 10 N CA -0.052 53.006 53.050 0.012 0.000 0.963 10 N CB 0.542 39.045 38.487 0.026 0.000 1.276 10 N HN 0.315 nan 8.380 nan 0.000 0.510 11 E N 2.778 122.785 120.200 -0.322 0.000 2.110 11 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 11 E C 1.458 177.809 176.600 -0.416 0.000 0.988 11 E CA 1.203 57.121 56.400 -0.803 0.000 0.804 11 E CB 0.111 29.381 29.700 -0.717 0.000 0.745 11 E HN 0.678 nan 8.360 nan 0.000 0.458 12 A N 0.575 123.268 122.820 -0.212 0.000 1.940 12 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 12 A C 1.286 178.820 177.584 -0.084 0.000 1.176 12 A CA 1.523 53.487 52.037 -0.122 0.000 0.631 12 A CB -0.881 18.075 19.000 -0.075 0.000 0.814 12 A HN 0.514 nan 8.150 nan 0.000 0.446 13 G N -2.130 106.635 108.800 -0.059 0.000 2.663 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 -0.672 174.229 174.900 0.000 0.000 1.288 13 G CA -0.036 45.059 45.100 -0.008 0.000 0.836 13 G HN 0.870 nan 8.290 nan 0.000 0.584 14 Q N -0.218 119.592 119.800 0.017 0.000 2.368 14 Q HA 0.597 4.936 4.340 -0.000 0.000 0.256 14 Q C 0.212 176.166 176.000 -0.077 0.000 0.980 14 Q CA -0.601 55.215 55.803 0.021 0.000 0.887 14 Q CB 1.418 30.223 28.738 0.111 0.000 1.221 14 Q HN 0.994 nan 8.270 nan 0.000 0.458 15 V N 4.147 124.015 119.914 -0.077 0.000 2.637 15 V HA 0.301 4.421 4.120 -0.000 0.000 0.296 15 V C 0.790 176.706 176.094 -0.297 0.000 1.046 15 V CA 0.178 62.388 62.300 -0.150 0.000 1.066 15 V CB 0.625 32.399 31.823 -0.082 0.000 0.968 15 V HN 0.978 nan 8.190 nan 0.000 0.483 16 T N 0.625 114.864 114.554 -0.524 0.000 2.923 16 T HA 0.307 4.657 4.350 -0.000 0.000 0.281 16 T C 1.072 175.472 174.700 -0.499 0.000 0.995 16 T CA 0.020 61.497 62.100 -1.038 0.000 0.985 16 T CB 1.510 69.488 68.868 -1.484 0.000 1.114 16 T HN 0.750 nan 8.240 nan 0.000 0.548 17 S N -0.275 115.188 115.700 -0.396 0.000 2.603 17 S HA 0.158 4.628 4.470 -0.000 0.000 0.220 17 S C 0.790 175.361 174.600 -0.048 0.000 0.967 17 S CA -0.466 57.703 58.200 -0.051 0.000 0.920 17 S CB -0.517 62.785 63.200 0.170 0.000 0.773 17 S HN 0.631 nan 8.310 nan 0.000 0.529 18 I N 3.652 124.150 120.570 -0.120 0.000 2.379 18 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 18 I C -0.200 175.904 176.117 -0.021 0.000 1.063 18 I CA -0.740 60.539 61.300 -0.035 0.000 1.351 18 I CB -0.035 37.957 38.000 -0.013 0.000 1.410 18 I HN 0.199 nan 8.210 nan 0.000 0.505 19 I N 7.729 128.301 120.570 0.003 0.000 2.291 19 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 19 I C 0.003 176.140 176.117 0.033 0.000 1.050 19 I CA -0.827 60.484 61.300 0.019 0.000 1.245 19 I CB -0.041 37.960 38.000 0.002 0.000 1.405 19 I HN 0.398 nan 8.210 nan 0.000 0.478 20 Y N 7.882 128.184 120.300 0.004 0.000 2.537 20 Y HA 0.170 4.719 4.550 -0.000 0.000 0.339 20 Y C 0.268 176.179 175.900 0.018 0.000 1.066 20 Y CA 0.346 58.463 58.100 0.028 0.000 1.357 20 Y CB 0.233 38.732 38.460 0.064 0.000 1.175 20 Y HN 0.510 nan 8.280 nan 0.000 0.525 21 N N 7.563 125.974 118.700 -0.482 0.000 2.384 21 N HA 0.346 5.086 4.740 -0.000 0.000 0.301 21 N C -2.903 172.403 175.510 -0.341 0.000 1.133 21 N CA -1.965 50.924 53.050 -0.269 0.000 0.853 21 N CB 1.359 39.733 38.487 -0.189 0.000 1.241 21 N HN 0.365 nan 8.380 nan 0.000 0.502 22 P HA 0.025 nan 4.420 nan 0.000 0.261 22 P C 0.893 178.132 177.300 -0.101 0.000 1.173 22 P CA 0.959 64.034 63.100 -0.042 0.000 0.760 22 P CB 0.206 31.898 31.700 -0.013 0.000 0.783 23 G N 2.135 110.898 108.800 -0.062 0.000 2.225 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 23 G C 0.063 174.894 174.900 -0.114 0.000 0.988 23 G CA -0.195 44.863 45.100 -0.070 0.000 0.625 23 G HN 0.502 nan 8.290 nan 0.000 0.527 24 D N 0.397 120.621 120.400 -0.292 0.000 2.443 24 D HA 0.418 5.058 4.640 -0.000 0.000 0.239 24 D C 0.494 176.776 176.300 -0.030 0.000 1.136 24 D CA 0.348 54.158 54.000 -0.316 0.000 0.879 24 D CB 1.592 41.955 40.800 -0.728 0.000 1.195 24 D HN 0.217 nan 8.370 nan 0.000 0.443 25 V N 4.002 123.925 119.914 0.015 0.000 2.384 25 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 25 V C 0.399 176.567 176.094 0.122 0.000 1.020 25 V CA -0.736 61.619 62.300 0.091 0.000 0.850 25 V CB 1.064 32.896 31.823 0.014 0.000 0.987 25 V HN 0.362 nan 8.190 nan 0.000 0.436 26 I N 1.504 122.219 120.570 0.241 0.000 2.740 26 I HA 0.844 5.014 4.170 -0.000 0.000 0.303 26 I C -0.428 175.763 176.117 0.123 0.000 1.044 26 I CA -0.373 61.043 61.300 0.193 0.000 1.064 26 I CB 2.751 40.923 38.000 0.288 0.000 1.249 26 I HN 0.421 nan 8.210 nan 0.000 0.433 27 T N 5.809 120.396 114.554 0.054 0.000 2.841 27 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 27 T C -0.316 174.409 174.700 0.041 0.000 0.991 27 T CA -0.336 61.777 62.100 0.022 0.000 0.966 27 T CB 1.274 70.111 68.868 -0.051 0.000 0.962 27 T HN 0.398 nan 8.240 nan 0.000 0.438 28 I N 2.817 123.401 120.570 0.022 0.000 2.404 28 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 28 I C -0.627 175.503 176.117 0.021 0.000 0.992 28 I CA -1.202 60.108 61.300 0.017 0.000 1.149 28 I CB 1.924 39.897 38.000 -0.046 0.000 1.315 28 I HN 0.223 nan 8.210 nan 0.000 0.446 29 V N 5.027 124.961 119.914 0.033 0.000 2.407 29 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 29 V C 0.079 176.173 176.094 -0.001 0.000 1.018 29 V CA -0.453 61.855 62.300 0.013 0.000 0.842 29 V CB 1.558 33.398 31.823 0.028 0.000 0.996 29 V HN 0.870 nan 8.190 nan 0.000 0.426 30 A N 4.049 126.837 122.820 -0.054 0.000 2.342 30 A HA 1.019 5.339 4.320 -0.000 0.000 0.323 30 A C -0.163 177.330 177.584 -0.151 0.000 1.125 30 A CA -0.121 51.864 52.037 -0.087 0.000 0.785 30 A CB 1.667 20.572 19.000 -0.158 0.000 1.221 30 A HN 1.392 nan 8.150 nan 0.000 0.463 31 A N 0.814 123.576 122.820 -0.097 0.000 2.527 31 A HA 1.032 5.352 4.320 -0.000 0.000 0.293 31 A C 0.202 177.784 177.584 -0.004 0.000 1.117 31 A CA -0.039 51.926 52.037 -0.120 0.000 0.723 31 A CB 1.207 20.167 19.000 -0.066 0.000 1.313 31 A HN 2.856 nan 8.150 nan 0.000 0.411 32 G N -1.705 107.000 108.800 -0.158 0.000 2.373 32 G HA2 0.227 4.187 3.960 -0.000 0.000 0.634 32 G HA3 0.227 4.187 3.960 -0.000 0.000 0.634 32 G C -1.435 173.288 174.900 -0.296 0.000 1.267 32 G CA -0.363 44.684 45.100 -0.089 0.000 1.008 32 G HN 1.371 nan 8.290 nan 0.000 0.497 33 W N -0.139 121.325 121.300 0.273 0.000 2.883 33 W HA 0.793 5.453 4.660 -0.000 0.000 0.335 33 W C 0.226 176.767 176.519 0.036 0.000 1.083 33 W CA -0.006 57.466 57.345 0.211 0.000 1.233 33 W CB 2.552 32.065 29.460 0.087 0.000 1.412 33 W HN 1.388 nan 8.180 nan 0.000 0.490 34 A N 1.561 124.578 122.820 0.328 0.000 2.609 34 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 34 A C -1.417 176.353 177.584 0.310 0.000 1.096 34 A CA -0.693 51.381 52.037 0.062 0.000 0.684 34 A CB 2.000 20.743 19.000 -0.429 0.000 1.282 34 A HN 0.400 nan 8.150 nan 0.000 0.412 35 S N -1.264 114.527 115.700 0.152 0.000 2.570 35 S HA 0.582 5.052 4.470 -0.000 0.000 0.286 35 S C -0.296 174.423 174.600 0.199 0.000 1.099 35 S CA -0.225 58.141 58.200 0.276 0.000 0.913 35 S CB 0.928 64.191 63.200 0.105 0.000 1.085 35 S HN 1.357 nan 8.310 nan 0.000 0.480 36 Y N 1.727 122.186 120.300 0.264 0.000 2.466 36 Y HA 0.619 5.169 4.550 -0.000 0.000 0.272 36 Y C 1.238 177.162 175.900 0.041 0.000 1.169 36 Y CA 0.306 58.490 58.100 0.140 0.000 1.285 36 Y CB -0.081 38.393 38.460 0.023 0.000 1.078 36 Y HN 0.763 nan 8.280 nan 0.000 0.523 37 G N -0.609 108.051 108.800 -0.232 0.000 4.205 37 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.200 37 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.200 37 G C -2.286 172.520 174.900 -0.157 0.000 1.190 37 G CA -0.456 44.558 45.100 -0.144 0.000 0.861 37 G HN 0.218 nan 8.290 nan 0.000 0.326 38 P HA 0.215 nan 4.420 nan 0.000 0.269 38 P C 1.294 178.542 177.300 -0.087 0.000 1.217 38 P CA 1.167 64.203 63.100 -0.107 0.000 0.783 38 P CB 0.829 32.522 31.700 -0.011 0.000 0.898 39 T N -1.839 112.663 114.554 -0.087 0.000 2.915 39 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 39 T C 0.907 175.497 174.700 -0.184 0.000 1.071 39 T CA 0.510 62.544 62.100 -0.110 0.000 1.132 39 T CB -0.486 68.328 68.868 -0.091 0.000 0.878 39 T HN 0.490 nan 8.240 nan 0.000 0.479 40 Q N 1.303 120.943 119.800 -0.267 0.000 2.479 40 Q HA 0.177 4.517 4.340 -0.000 0.000 0.267 40 Q C -0.638 174.986 176.000 -0.626 0.000 1.071 40 Q CA 0.337 55.821 55.803 -0.532 0.000 0.935 40 Q CB 0.430 28.718 28.738 -0.750 0.000 1.295 40 Q HN 0.399 nan 8.270 nan 0.000 0.476 41 K N 1.688 121.682 120.400 -0.677 0.000 2.385 41 K HA 0.462 4.782 4.320 -0.000 0.000 0.248 41 K C -1.331 175.138 176.600 -0.218 0.000 0.955 41 K CA -0.759 55.371 56.287 -0.261 0.000 0.816 41 K CB 1.519 34.020 32.500 0.002 0.000 1.250 41 K HN 0.572 nan 8.250 nan 0.000 0.434 42 W N 0.179 121.753 121.300 0.455 0.000 2.864 42 W HA 0.372 5.032 4.660 0.000 0.000 0.343 42 W C 0.264 177.104 176.519 0.534 0.000 1.109 42 W CA -1.016 56.631 57.345 0.503 0.000 1.192 42 W CB 1.843 31.514 29.460 0.352 0.000 1.426 42 W HN 0.755 nan 8.180 nan 0.000 0.529 43 G N 1.460 110.535 108.800 0.459 0.000 2.553 43 G HA2 0.239 4.199 3.960 -0.000 0.000 0.278 43 G HA3 0.239 4.199 3.960 -0.000 0.000 0.278 43 G C -1.551 173.384 174.900 0.059 0.000 1.349 43 G CA -0.789 44.331 45.100 0.034 0.000 1.037 43 G HN 0.148 nan 8.290 nan 0.000 0.508 44 P HA -0.067 nan 4.420 nan 0.000 0.228 44 P C 1.046 178.170 177.300 -0.294 0.000 1.151 44 P CA 1.025 63.573 63.100 -0.920 0.000 0.770 44 P CB 0.233 31.317 31.700 -1.026 0.000 0.786 45 Q N -0.650 119.091 119.800 -0.098 0.000 2.451 45 Q HA 0.220 4.560 4.340 -0.000 0.000 0.206 45 Q C 1.206 177.299 176.000 0.154 0.000 0.947 45 Q CA 0.422 56.248 55.803 0.039 0.000 0.937 45 Q CB -0.130 28.660 28.738 0.086 0.000 1.025 45 Q HN 0.217 nan 8.270 nan 0.000 0.511 46 G N 1.943 110.840 108.800 0.162 0.000 2.642 46 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 46 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 46 G C -0.949 173.916 174.900 -0.060 0.000 1.338 46 G CA -0.227 44.939 45.100 0.110 0.000 0.883 46 G HN 0.309 nan 8.290 nan 0.000 0.570 47 D N 0.924 121.051 120.400 -0.455 0.000 2.428 47 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 47 D C 1.923 177.803 176.300 -0.701 0.000 1.123 47 D CA -0.255 53.282 54.000 -0.771 0.000 0.869 47 D CB 0.443 40.509 40.800 -1.224 0.000 1.032 47 D HN 0.630 nan 8.370 nan 0.000 0.506 48 R N 2.816 122.830 120.500 -0.811 0.000 2.285 48 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 48 R C 0.382 176.253 176.300 -0.714 0.000 1.068 48 R CA 0.774 55.997 56.100 -1.462 0.000 1.004 48 R CB 0.083 29.872 30.300 -0.852 0.000 0.873 48 R HN 0.301 nan 8.270 nan 0.000 0.467 49 E N 0.382 120.374 120.200 -0.348 0.000 2.400 49 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 49 E C -0.265 176.301 176.600 -0.057 0.000 1.012 49 E CA 0.163 56.487 56.400 -0.126 0.000 0.875 49 E CB 0.024 29.725 29.700 0.003 0.000 0.859 49 E HN 0.356 nan 8.360 nan 0.000 0.498 50 H N 2.432 121.353 119.070 -0.249 0.000 2.548 50 H HA 0.165 4.721 4.556 -0.000 0.000 0.331 50 H C -2.073 173.174 175.328 -0.134 0.000 1.093 50 H CA -1.944 53.983 56.048 -0.202 0.000 1.367 50 H CB 0.764 30.295 29.762 -0.384 0.000 1.455 50 H HN -0.111 nan 8.280 nan 0.000 0.519 51 P HA 0.084 nan 4.420 nan 0.000 0.277 51 P C -0.589 176.560 177.300 -0.252 0.000 1.240 51 P CA -0.540 62.409 63.100 -0.252 0.000 0.798 51 P CB 0.897 32.458 31.700 -0.232 0.000 0.979 52 D N 1.427 121.766 120.400 -0.102 0.000 2.344 52 D HA 0.017 4.657 4.640 -0.000 0.000 0.253 52 D C 0.030 176.302 176.300 -0.047 0.000 1.255 52 D CA 0.215 54.190 54.000 -0.041 0.000 0.894 52 D CB 0.325 41.143 40.800 0.030 0.000 1.067 52 D HN 0.220 nan 8.370 nan 0.000 0.492 53 Q N 2.385 122.156 119.800 -0.049 0.000 2.225 53 Q HA 0.367 4.707 4.340 -0.000 0.000 0.259 53 Q C 0.637 176.654 176.000 0.029 0.000 0.872 53 Q CA -0.327 55.460 55.803 -0.026 0.000 1.042 53 Q CB 0.865 29.575 28.738 -0.047 0.000 1.142 53 Q HN 0.694 nan 8.270 nan 0.000 0.463 54 G N 0.910 109.763 108.800 0.090 0.000 2.181 54 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.152 54 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.152 54 G C -0.125 174.814 174.900 0.066 0.000 1.026 54 G CA -0.688 44.493 45.100 0.135 0.000 0.699 54 G HN 0.263 nan 8.290 nan 0.000 0.497 55 L N 0.566 121.807 121.223 0.031 0.000 2.506 55 L HA 0.222 4.562 4.340 -0.000 0.000 0.281 55 L C 2.488 179.220 176.870 -0.229 0.000 1.228 55 L CA 0.215 55.005 54.840 -0.083 0.000 0.850 55 L CB 0.368 42.379 42.059 -0.080 0.000 1.110 55 L HN 0.399 nan 8.230 nan 0.000 0.496 56 I N -0.689 119.807 120.570 -0.122 0.000 2.614 56 I HA -0.075 4.095 4.170 -0.000 0.000 0.258 56 I C 0.851 176.838 176.117 -0.216 0.000 1.189 56 I CA 0.689 61.912 61.300 -0.128 0.000 1.462 56 I CB -0.070 37.934 38.000 0.008 0.000 1.092 56 I HN 0.460 nan 8.210 nan 0.000 0.442 57 C N 2.082 121.246 119.300 -0.227 0.000 2.356 57 C HA 0.434 4.894 4.460 -0.000 0.000 0.324 57 C C 1.456 176.323 174.990 -0.205 0.000 1.167 57 C CA -0.615 58.276 59.018 -0.210 0.000 1.420 57 C CB 0.086 27.750 27.740 -0.125 0.000 2.036 57 C HN 0.384 nan 8.230 nan 0.000 0.435 58 H N 1.395 120.427 119.070 -0.064 0.000 2.521 58 H HA -0.004 4.552 4.556 -0.000 0.000 0.286 58 H C 0.936 176.195 175.328 -0.114 0.000 1.034 58 H CA 1.215 57.217 56.048 -0.077 0.000 1.278 58 H CB 0.199 29.927 29.762 -0.057 0.000 1.386 58 H HN 0.704 nan 8.280 nan 0.000 0.567 59 D N 0.168 120.550 120.400 -0.029 0.000 2.325 59 D HA 0.287 4.927 4.640 -0.000 0.000 0.225 59 D C 0.516 176.697 176.300 -0.198 0.000 1.096 59 D CA 0.138 54.076 54.000 -0.102 0.000 0.844 59 D CB 0.459 41.215 40.800 -0.073 0.000 0.925 59 D HN 0.253 nan 8.370 nan 0.000 0.513 60 A N -0.174 122.514 122.820 -0.220 0.000 2.527 60 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 60 A C -0.788 176.620 177.584 -0.293 0.000 1.117 60 A CA -0.680 51.177 52.037 -0.300 0.000 0.723 60 A CB 1.078 19.966 19.000 -0.187 0.000 1.313 60 A HN -0.116 nan 8.150 nan 0.000 0.411 61 F N 0.046 119.927 119.950 -0.114 0.000 2.450 61 F HA 0.322 4.849 4.527 -0.000 0.000 0.339 61 F C 1.402 177.058 175.800 -0.240 0.000 1.146 61 F CA -0.542 57.364 58.000 -0.157 0.000 1.267 61 F CB 0.415 39.325 39.000 -0.150 0.000 1.178 61 F HN 0.596 nan 8.300 nan 0.000 0.585 62 C N 2.793 122.048 119.300 -0.075 0.000 2.523 62 C HA 0.373 4.832 4.460 -0.000 0.000 0.406 62 C C 1.360 176.079 174.990 -0.450 0.000 1.449 62 C CA 1.042 59.842 59.018 -0.364 0.000 1.588 62 C CB -1.378 26.032 27.740 -0.550 0.000 2.514 62 C HN 1.171 nan 8.230 nan 0.000 0.606 63 G N 3.958 112.437 108.800 -0.535 0.000 2.175 63 G HA2 0.014 3.974 3.960 -0.000 0.000 0.244 63 G HA3 0.014 3.974 3.960 -0.000 0.000 0.244 63 G C 0.221 174.952 174.900 -0.282 0.000 0.982 63 G CA 0.227 45.005 45.100 -0.536 0.000 0.641 63 G HN 1.744 nan 8.290 nan 0.000 0.527 64 A N -0.056 122.639 122.820 -0.208 0.000 2.351 64 A HA 0.721 5.041 4.320 -0.000 0.000 0.257 64 A C 0.437 178.000 177.584 -0.036 0.000 1.087 64 A CA -0.027 51.966 52.037 -0.073 0.000 0.798 64 A CB 0.753 19.708 19.000 -0.074 0.000 1.033 64 A HN 1.425 nan 8.150 nan 0.000 0.488 65 L N 2.956 124.179 121.223 0.000 0.000 2.410 65 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 65 L C 0.206 177.055 176.870 -0.035 0.000 1.152 65 L CA 0.614 55.485 54.840 0.051 0.000 0.855 65 L CB 0.749 42.768 42.059 -0.066 0.000 1.129 65 L HN 0.816 nan 8.230 nan 0.000 0.463 66 V N 3.487 123.399 119.914 -0.002 0.000 3.158 66 V HA 0.776 4.896 4.120 -0.000 0.000 0.311 66 V C -0.529 175.537 176.094 -0.047 0.000 1.181 66 V CA -0.830 61.438 62.300 -0.054 0.000 1.054 66 V CB 1.982 33.771 31.823 -0.058 0.000 1.085 66 V HN 1.012 nan 8.190 nan 0.000 0.446 67 M N 0.230 119.780 119.600 -0.084 0.000 2.618 67 M HA 0.734 5.214 4.480 -0.000 0.000 0.281 67 M C -1.486 174.769 176.300 -0.076 0.000 1.267 67 M CA -0.808 54.440 55.300 -0.086 0.000 0.845 67 M CB 2.654 35.173 32.600 -0.135 0.000 1.732 67 M HN 0.623 nan 8.290 nan 0.000 0.461 68 K N 1.512 121.873 120.400 -0.066 0.000 2.316 68 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 68 K C -1.526 175.043 176.600 -0.051 0.000 0.934 68 K CA -0.611 55.645 56.287 -0.052 0.000 0.802 68 K CB 2.665 35.141 32.500 -0.040 0.000 1.171 68 K HN 0.680 nan 8.250 nan 0.000 0.426 69 I N 3.002 123.553 120.570 -0.033 0.000 2.359 69 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 69 I C 0.894 177.015 176.117 0.007 0.000 1.018 69 I CA -0.104 61.190 61.300 -0.010 0.000 1.173 69 I CB 1.021 39.012 38.000 -0.015 0.000 1.326 69 I HN 0.973 nan 8.210 nan 0.000 0.462 70 G N 6.062 114.867 108.800 0.008 0.000 2.611 70 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.301 70 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.301 70 G C 0.387 175.285 174.900 -0.003 0.000 1.233 70 G CA 0.595 45.699 45.100 0.007 0.000 0.993 70 G HN 0.734 nan 8.290 nan 0.000 0.553 71 N N 1.393 120.094 118.700 0.001 0.000 2.375 71 N HA 0.389 5.128 4.740 -0.000 0.000 0.220 71 N C 0.938 176.445 175.510 -0.004 0.000 1.170 71 N CA 0.415 53.462 53.050 -0.004 0.000 0.833 71 N CB 0.206 38.691 38.487 -0.002 0.000 1.069 71 N HN 0.786 nan 8.380 nan 0.000 0.479 72 S N -0.815 114.883 115.700 -0.004 0.000 2.596 72 S HA 0.294 4.764 4.470 -0.000 0.000 0.260 72 S C 1.029 175.622 174.600 -0.012 0.000 1.336 72 S CA -0.706 57.491 58.200 -0.005 0.000 0.993 72 S CB 0.947 64.145 63.200 -0.003 0.000 0.923 72 S HN 0.153 nan 8.310 nan 0.000 0.567 73 G N 0.567 109.361 108.800 -0.011 0.000 2.651 73 G HA2 0.447 4.407 3.960 -0.000 0.000 0.260 73 G HA3 0.447 4.407 3.960 -0.000 0.000 0.260 73 G C 0.245 175.130 174.900 -0.026 0.000 1.216 73 G CA -0.223 44.867 45.100 -0.018 0.000 0.913 73 G HN 1.156 nan 8.290 nan 0.000 0.535 74 T N -1.782 112.749 114.554 -0.038 0.000 2.926 74 T HA 0.486 4.835 4.350 -0.000 0.000 0.307 74 T C 0.102 174.773 174.700 -0.048 0.000 1.059 74 T CA -0.095 61.975 62.100 -0.049 0.000 1.122 74 T CB 0.694 69.524 68.868 -0.063 0.000 0.972 74 T HN 0.320 nan 8.240 nan 0.000 0.545 75 I N 2.894 123.426 120.570 -0.064 0.000 2.534 75 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 75 I C -2.637 173.411 176.117 -0.116 0.000 1.077 75 I CA -3.010 58.249 61.300 -0.069 0.000 1.051 75 I CB 2.581 40.539 38.000 -0.069 0.000 1.234 75 I HN 0.407 nan 8.210 nan 0.000 0.425 76 P HA 0.090 nan 4.420 nan 0.000 0.268 76 P C 0.317 177.499 177.300 -0.197 0.000 1.204 76 P CA -0.050 62.966 63.100 -0.140 0.000 0.768 76 P CB 1.270 32.893 31.700 -0.128 0.000 0.842 77 V N 1.283 121.085 119.914 -0.187 0.000 2.911 77 V HA 0.016 4.136 4.120 -0.000 0.000 0.237 77 V C 1.042 177.029 176.094 -0.178 0.000 1.156 77 V CA 0.505 62.674 62.300 -0.217 0.000 1.180 77 V CB -0.867 30.840 31.823 -0.192 0.000 0.932 77 V HN 0.643 nan 8.190 nan 0.000 0.483 78 N N 0.657 119.259 118.700 -0.163 0.000 1.192 78 N HA -0.295 4.445 4.740 -0.000 0.000 0.127 78 N C 1.519 176.906 175.510 -0.204 0.000 0.811 78 N CA 2.736 55.687 53.050 -0.165 0.000 0.897 78 N CB -1.399 37.019 38.487 -0.115 0.000 1.110 78 N HN 0.559 nan 8.380 nan 0.000 0.573 79 T N -1.604 112.853 114.554 -0.162 0.000 3.007 79 T HA 0.360 4.710 4.350 -0.000 0.000 0.270 79 T C 1.044 175.671 174.700 -0.122 0.000 1.107 79 T CA 1.790 63.794 62.100 -0.160 0.000 1.118 79 T CB -0.321 68.482 68.868 -0.109 0.000 0.889 79 T HN 1.293 nan 8.240 nan 0.000 0.506 80 G N -0.035 108.698 108.800 -0.111 0.000 2.368 80 G HA2 0.386 4.345 3.960 -0.000 0.000 0.302 80 G HA3 0.386 4.345 3.960 -0.000 0.000 0.302 80 G C -2.212 172.637 174.900 -0.085 0.000 1.329 80 G CA -1.011 44.038 45.100 -0.085 0.000 0.935 80 G HN 0.425 nan 8.290 nan 0.000 0.590 81 L N -0.368 120.815 121.223 -0.066 0.000 2.408 81 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 81 L C -1.233 175.714 176.870 0.128 0.000 0.986 81 L CA -0.717 54.095 54.840 -0.047 0.000 0.820 81 L CB 2.486 44.359 42.059 -0.309 0.000 1.303 81 L HN 0.561 nan 8.230 nan 0.000 0.411 82 F N 3.622 123.612 119.950 0.068 0.000 2.347 82 F HA 0.469 4.996 4.527 -0.000 0.000 0.366 82 F C 0.621 176.506 175.800 0.141 0.000 1.107 82 F CA -0.454 57.598 58.000 0.086 0.000 1.058 82 F CB 0.449 39.485 39.000 0.059 0.000 1.236 82 F HN 0.486 nan 8.300 nan 0.000 0.456 83 R N 3.499 123.854 120.500 -0.242 0.000 3.264 83 R HA -0.273 4.067 4.340 -0.000 0.000 0.251 83 R C -1.330 175.035 176.300 0.109 0.000 0.971 83 R CA 0.753 56.757 56.100 -0.159 0.000 0.658 83 R CB -1.509 28.563 30.300 -0.379 0.000 1.095 83 R HN 0.721 nan 8.270 nan 0.000 0.443 84 W N 0.841 122.132 121.300 -0.014 0.000 2.417 84 W HA 0.499 5.159 4.660 -0.000 0.000 0.317 84 W C -0.368 176.184 176.519 0.054 0.000 1.121 84 W CA -0.608 56.750 57.345 0.023 0.000 1.208 84 W CB 1.094 30.563 29.460 0.016 0.000 1.253 84 W HN -0.043 nan 8.180 nan 0.000 0.533 85 V N 6.163 125.824 119.914 -0.421 0.000 2.513 85 V HA 0.674 4.794 4.120 -0.000 0.000 0.299 85 V C 0.530 175.892 176.094 -1.220 0.000 1.035 85 V CA -1.139 60.891 62.300 -0.450 0.000 0.889 85 V CB 0.766 32.460 31.823 -0.216 0.000 0.988 85 V HN 0.770 nan 8.190 nan 0.000 0.440 86 A N 5.871 128.110 122.820 -0.969 0.000 2.366 86 A HA 0.677 4.997 4.320 -0.000 0.000 0.249 86 A C -2.155 175.131 177.584 -0.497 0.000 1.084 86 A CA -1.015 50.407 52.037 -1.025 0.000 0.794 86 A CB -0.474 18.052 19.000 -0.790 0.000 1.034 86 A HN 0.734 nan 8.150 nan 0.000 0.491 87 P HA 0.057 nan 4.420 nan 0.000 0.269 87 P C -0.459 176.779 177.300 -0.102 0.000 1.217 87 P CA -0.222 62.777 63.100 -0.168 0.000 0.783 87 P CB 0.231 31.875 31.700 -0.093 0.000 0.898 88 N N 1.587 120.247 118.700 -0.067 0.000 2.454 88 N HA -0.007 4.733 4.740 -0.000 0.000 0.254 88 N C 0.291 175.791 175.510 -0.016 0.000 1.228 88 N CA 0.458 53.488 53.050 -0.033 0.000 0.900 88 N CB -0.806 37.663 38.487 -0.029 0.000 1.089 88 N HN 0.392 nan 8.380 nan 0.000 0.449 89 N N -2.049 116.653 118.700 0.004 0.000 2.800 89 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 89 N C -1.353 174.170 175.510 0.022 0.000 1.078 89 N CA 0.406 53.465 53.050 0.014 0.000 0.804 89 N CB -1.051 37.438 38.487 0.004 0.000 1.135 89 N HN 0.161 nan 8.380 nan 0.000 0.565 90 V N 0.541 120.471 119.914 0.027 0.000 2.394 90 V HA 0.601 4.721 4.120 -0.000 0.000 0.282 90 V C 0.222 176.387 176.094 0.118 0.000 1.031 90 V CA -0.138 62.180 62.300 0.029 0.000 0.881 90 V CB 1.709 33.515 31.823 -0.028 0.000 0.982 90 V HN 0.260 nan 8.190 nan 0.000 0.451 91 Q N 3.223 123.099 119.800 0.126 0.000 2.545 91 Q HA 0.588 4.927 4.340 -0.000 0.000 0.273 91 Q C -0.516 175.557 176.000 0.121 0.000 0.975 91 Q CA 0.260 56.173 55.803 0.183 0.000 0.876 91 Q CB 2.234 31.039 28.738 0.111 0.000 1.472 91 Q HN 1.260 nan 8.270 nan 0.000 0.389 92 G N 0.897 109.775 108.800 0.129 0.000 2.373 92 G HA2 0.350 4.310 3.960 -0.000 0.000 0.634 92 G HA3 0.350 4.310 3.960 -0.000 0.000 0.634 92 G C -0.940 173.999 174.900 0.065 0.000 1.267 92 G CA -0.382 44.760 45.100 0.070 0.000 1.008 92 G HN 1.138 nan 8.290 nan 0.000 0.497 93 A N -0.494 122.337 122.820 0.018 0.000 2.498 93 A HA 0.558 4.878 4.320 -0.000 0.000 0.239 93 A C 0.735 178.300 177.584 -0.032 0.000 1.068 93 A CA 0.319 52.346 52.037 -0.016 0.000 0.766 93 A CB -0.155 18.820 19.000 -0.042 0.000 1.003 93 A HN 1.100 nan 8.150 nan 0.000 0.497 94 I N 2.216 122.744 120.570 -0.071 0.000 2.352 94 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 94 I C 0.143 176.153 176.117 -0.178 0.000 1.036 94 I CA 0.181 61.415 61.300 -0.109 0.000 1.336 94 I CB 1.147 39.077 38.000 -0.117 0.000 1.407 94 I HN 0.533 nan 8.210 nan 0.000 0.497 95 T N 7.524 121.998 114.554 -0.134 0.000 2.779 95 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 95 T C -0.119 174.518 174.700 -0.104 0.000 0.987 95 T CA -0.501 61.521 62.100 -0.131 0.000 0.966 95 T CB 1.078 69.897 68.868 -0.082 0.000 0.933 95 T HN 0.271 nan 8.240 nan 0.000 0.442 96 L N 4.345 125.509 121.223 -0.098 0.000 2.325 96 L HA 0.676 5.016 4.340 -0.000 0.000 0.279 96 L C -0.402 176.501 176.870 0.055 0.000 1.054 96 L CA -0.747 54.083 54.840 -0.016 0.000 0.804 96 L CB 0.916 42.988 42.059 0.021 0.000 1.200 96 L HN 0.521 nan 8.230 nan 0.000 0.436 97 I N 1.569 122.198 120.570 0.100 0.000 2.607 97 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 97 I C -1.000 175.279 176.117 0.270 0.000 1.129 97 I CA -0.771 60.627 61.300 0.162 0.000 1.042 97 I CB 1.918 39.979 38.000 0.102 0.000 1.242 97 I HN 0.347 nan 8.210 nan 0.000 0.421 98 Y N 4.698 125.137 120.300 0.232 0.000 2.526 98 Y HA 0.088 4.638 4.550 -0.000 0.000 0.330 98 Y C 0.596 176.635 175.900 0.232 0.000 1.156 98 Y CA 0.251 58.502 58.100 0.252 0.000 1.419 98 Y CB 0.468 39.065 38.460 0.229 0.000 1.250 98 Y HN 0.548 nan 8.280 nan 0.000 0.540 99 N N 4.968 123.555 118.700 -0.187 0.000 2.415 99 N HA 0.121 4.861 4.740 -0.000 0.000 0.250 99 N C -1.381 173.945 175.510 -0.307 0.000 1.127 99 N CA 0.140 53.087 53.050 -0.171 0.000 0.945 99 N CB 0.005 38.377 38.487 -0.193 0.000 1.196 99 N HN 0.706 nan 8.380 nan 0.000 0.499 100 D N 1.071 121.341 120.400 -0.216 0.000 2.744 100 D HA 0.391 5.031 4.640 -0.000 0.000 0.304 100 D C -1.039 175.185 176.300 -0.127 0.000 1.179 100 D CA -0.498 53.281 54.000 -0.368 0.000 1.024 100 D CB 1.605 41.920 40.800 -0.809 0.000 1.453 100 D HN 0.039 nan 8.370 nan 0.000 0.529 101 V N 2.221 122.086 119.914 -0.082 0.000 2.498 101 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 101 V C -1.966 174.247 176.094 0.198 0.000 1.048 101 V CA -1.383 60.951 62.300 0.057 0.000 0.967 101 V CB 1.227 33.075 31.823 0.042 0.000 0.988 101 V HN 0.469 nan 8.190 nan 0.000 0.473 102 P HA 0.115 nan 4.420 nan 0.000 0.263 102 P C 0.983 178.394 177.300 0.184 0.000 1.175 102 P CA 1.594 64.824 63.100 0.217 0.000 0.761 102 P CB 0.420 32.184 31.700 0.108 0.000 0.794 103 G N 2.246 111.167 108.800 0.202 0.000 2.225 103 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 103 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 103 G C 0.684 175.689 174.900 0.175 0.000 0.988 103 G CA 0.580 45.770 45.100 0.151 0.000 0.625 103 G HN 0.716 nan 8.290 nan 0.000 0.527 104 T N -2.999 111.690 114.554 0.225 0.000 3.214 104 T HA 0.480 4.830 4.350 -0.000 0.000 0.264 104 T C 1.296 176.087 174.700 0.151 0.000 1.012 104 T CA 0.389 62.580 62.100 0.151 0.000 0.901 104 T CB -0.089 68.834 68.868 0.091 0.000 1.070 104 T HN 0.267 nan 8.240 nan 0.000 0.561 105 Y N 1.241 121.590 120.300 0.082 0.000 2.523 105 Y HA 0.362 4.912 4.550 -0.000 0.000 0.279 105 Y C 2.480 178.409 175.900 0.049 0.000 1.139 105 Y CA 0.047 58.197 58.100 0.085 0.000 1.296 105 Y CB -0.304 38.202 38.460 0.075 0.000 1.045 105 Y HN 0.434 nan 8.280 nan 0.000 0.538 106 G N 1.017 109.925 108.800 0.180 0.000 2.442 106 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 106 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 106 G C 1.372 176.312 174.900 0.066 0.000 1.141 106 G CA 1.176 46.338 45.100 0.105 0.000 0.763 106 G HN 0.469 nan 8.290 nan 0.000 0.554 107 N N 0.835 119.570 118.700 0.059 0.000 2.370 107 N HA 0.045 4.785 4.740 -0.000 0.000 0.198 107 N C -0.112 175.402 175.510 0.008 0.000 1.156 107 N CA -0.323 52.744 53.050 0.028 0.000 0.839 107 N CB -0.372 38.131 38.487 0.027 0.000 0.989 107 N HN 0.076 nan 8.380 nan 0.000 0.468 108 N N 0.514 119.220 118.700 0.010 0.000 2.483 108 N HA 0.330 5.070 4.740 -0.000 0.000 0.269 108 N C -0.264 175.192 175.510 -0.090 0.000 1.209 108 N CA -0.190 52.831 53.050 -0.048 0.000 0.969 108 N CB 1.236 39.672 38.487 -0.085 0.000 1.173 108 N HN 0.406 nan 8.380 nan 0.000 0.475 109 S N -1.795 113.816 115.700 -0.148 0.000 2.570 109 S HA 0.845 5.315 4.470 -0.000 0.000 0.270 109 S C 0.022 174.513 174.600 -0.181 0.000 1.149 109 S CA -0.270 57.852 58.200 -0.130 0.000 0.837 109 S CB 1.469 64.624 63.200 -0.075 0.000 1.124 109 S HN 0.979 nan 8.310 nan 0.000 0.465 110 G N 0.669 109.383 108.800 -0.143 0.000 2.725 110 G HA2 0.366 4.325 3.960 -0.000 0.000 0.220 110 G HA3 0.366 4.325 3.960 -0.000 0.000 0.220 110 G C -0.267 174.484 174.900 -0.248 0.000 1.357 110 G CA 0.183 45.200 45.100 -0.139 0.000 0.866 110 G HN 2.524 nan 8.290 nan 0.000 0.548 111 S N -1.693 113.848 115.700 -0.265 0.000 2.587 111 S HA 0.767 5.237 4.470 -0.000 0.000 0.269 111 S C -1.257 173.163 174.600 -0.300 0.000 1.154 111 S CA -0.818 57.197 58.200 -0.308 0.000 0.824 111 S CB 1.688 64.827 63.200 -0.102 0.000 1.118 111 S HN 1.493 nan 8.310 nan 0.000 0.462 112 F N 1.398 121.396 119.950 0.080 0.000 2.443 112 F HA 0.667 5.194 4.527 -0.000 0.000 0.335 112 F C 0.692 176.526 175.800 0.057 0.000 1.104 112 F CA -0.797 57.240 58.000 0.062 0.000 1.013 112 F CB 1.988 41.039 39.000 0.086 0.000 1.136 112 F HN 0.605 nan 8.300 nan 0.000 0.470 113 S N 2.156 117.993 115.700 0.228 0.000 2.475 113 S HA 0.668 5.138 4.470 -0.000 0.000 0.281 113 S C -0.454 174.211 174.600 0.108 0.000 1.198 113 S CA -0.656 57.612 58.200 0.113 0.000 1.063 113 S CB 1.119 64.350 63.200 0.052 0.000 0.972 113 S HN 0.337 nan 8.310 nan 0.000 0.486 114 V N 4.045 124.021 119.914 0.104 0.000 2.656 114 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 114 V C -0.379 175.778 176.094 0.105 0.000 1.051 114 V CA -0.991 61.401 62.300 0.152 0.000 0.893 114 V CB 2.004 34.017 31.823 0.317 0.000 0.999 114 V HN 0.781 nan 8.190 nan 0.000 0.426 115 N N 4.048 122.808 118.700 0.101 0.000 2.400 115 N HA 0.666 5.406 4.740 -0.000 0.000 0.288 115 N C -1.176 174.441 175.510 0.178 0.000 1.024 115 N CA -0.324 52.788 53.050 0.102 0.000 0.894 115 N CB 2.559 41.073 38.487 0.046 0.000 1.173 115 N HN 0.534 nan 8.380 nan 0.000 0.487 116 I N 0.568 121.293 120.570 0.259 0.000 2.465 116 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 116 I C 0.449 176.661 176.117 0.159 0.000 1.014 116 I CA -0.865 60.557 61.300 0.203 0.000 1.093 116 I CB 2.242 40.374 38.000 0.220 0.000 1.267 116 I HN 0.378 nan 8.210 nan 0.000 0.431 117 G N 4.468 113.330 108.800 0.104 0.000 2.571 117 G HA2 0.538 4.498 3.960 -0.000 0.000 0.304 117 G HA3 0.538 4.498 3.960 -0.000 0.000 0.304 117 G C -1.248 173.689 174.900 0.061 0.000 1.314 117 G CA -0.733 44.412 45.100 0.076 0.000 0.975 117 G HN 0.454 nan 8.290 nan 0.000 0.485 118 K N 1.550 121.978 120.400 0.046 0.000 2.205 118 K HA 0.290 4.610 4.320 -0.000 0.000 0.279 118 K C -0.680 175.921 176.600 0.003 0.000 1.027 118 K CA -0.602 55.701 56.287 0.027 0.000 0.932 118 K CB 1.403 33.907 32.500 0.005 0.000 1.032 118 K HN 0.443 nan 8.250 nan 0.000 0.466 119 D N 1.876 122.270 120.400 -0.010 0.000 2.466 119 D HA 0.077 4.717 4.640 -0.000 0.000 0.262 119 D C 0.150 176.430 176.300 -0.032 0.000 1.177 119 D CA -0.357 53.621 54.000 -0.037 0.000 1.035 119 D CB 0.834 41.589 40.800 -0.075 0.000 1.105 119 D HN 0.317 nan 8.370 nan 0.000 0.551 120 Q N 0.023 119.802 119.800 -0.035 0.000 2.364 120 Q HA 0.322 4.662 4.340 -0.000 0.000 0.267 120 Q C -0.076 175.906 176.000 -0.030 0.000 0.999 120 Q CA 0.183 55.969 55.803 -0.028 0.000 0.886 120 Q CB 0.873 29.598 28.738 -0.021 0.000 1.243 120 Q HN 0.440 nan 8.270 nan 0.000 0.415 121 S N 0.000 115.683 115.700 -0.029 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 -0.039 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517