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 3kni_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 4.106 125.265 121.223 -0.107 0.000 2.502 2 L HA 0.610 4.950 4.340 -0.000 0.000 0.247 2 L C -0.798 175.918 176.870 -0.257 0.000 1.180 2 L CA 0.074 54.783 54.840 -0.218 0.000 0.956 2 L CB 0.355 42.239 42.059 -0.292 0.000 1.282 2 L HN 0.492 nan 8.230 nan 0.000 0.470 3 M N 1.625 121.104 119.600 -0.201 0.000 2.518 3 M HA 0.608 5.088 4.480 -0.000 0.000 0.300 3 M C -1.968 174.260 176.300 -0.121 0.000 1.175 3 M CA -1.639 53.422 55.300 -0.398 0.000 0.890 3 M CB 1.814 33.912 32.600 -0.837 0.000 1.710 3 M HN -0.060 nan 8.290 nan 0.000 0.453 4 P HA -0.242 nan 4.420 nan 0.000 0.224 4 P C -0.100 177.129 177.300 -0.118 0.000 1.138 4 P CA 1.412 64.441 63.100 -0.119 0.000 0.780 4 P CB -0.498 31.131 31.700 -0.119 0.000 0.755 5 R N -1.160 119.270 120.500 -0.117 0.000 3.424 5 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 5 R C -0.111 176.155 176.300 -0.057 0.000 1.000 5 R CA 0.853 56.910 56.100 -0.071 0.000 0.672 5 R CB -2.290 27.985 30.300 -0.041 0.000 1.042 5 R HN 0.277 nan 8.270 nan 0.000 0.470 6 R N -1.500 118.966 120.500 -0.055 0.000 8.020 6 R HA 0.120 4.460 4.340 -0.000 0.000 0.247 6 R C -1.127 175.143 176.300 -0.049 0.000 0.831 6 R CA 0.021 56.095 56.100 -0.044 0.000 1.970 6 R CB 0.002 30.271 30.300 -0.052 0.000 1.134 6 R HN 0.304 nan 8.270 nan 0.000 0.962 7 M N 1.503 121.081 119.600 -0.038 0.000 2.843 7 M HA 0.445 4.925 4.480 -0.000 0.000 0.273 7 M C 0.722 176.950 176.300 -0.119 0.000 1.286 7 M CA -0.717 54.551 55.300 -0.053 0.000 0.807 7 M CB 1.995 34.605 32.600 0.018 0.000 1.684 7 M HN 0.418 nan 8.290 nan 0.000 0.458 8 K N -0.588 119.679 120.400 -0.222 0.000 2.370 8 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 8 K C -0.890 175.299 176.600 -0.685 0.000 1.070 8 K CA 0.555 56.554 56.287 -0.480 0.000 0.998 8 K CB 0.805 32.911 32.500 -0.656 0.000 0.911 8 K HN 0.432 nan 8.250 nan 0.000 0.533 9 Y N 0.114 120.422 120.300 0.014 0.000 2.373 9 Y HA 0.280 4.830 4.550 -0.000 0.000 0.336 9 Y C 0.944 176.859 175.900 0.025 0.000 0.979 9 Y CA -0.951 57.158 58.100 0.014 0.000 1.080 9 Y CB 1.851 40.315 38.460 0.008 0.000 1.190 9 Y HN -0.205 nan 8.280 nan 0.000 0.446 10 R N 2.205 122.809 120.500 0.174 0.000 2.092 10 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 10 R C -0.617 175.729 176.300 0.076 0.000 1.119 10 R CA 1.244 57.409 56.100 0.108 0.000 0.970 10 R CB 0.275 30.621 30.300 0.077 0.000 0.864 10 R HN 0.614 nan 8.270 nan 0.000 0.440 11 K N 0.910 121.354 120.400 0.073 0.000 2.565 11 K HA 0.186 4.506 4.320 -0.000 0.000 0.249 11 K C -1.358 175.254 176.600 0.020 0.000 0.958 11 K CA -0.775 55.523 56.287 0.018 0.000 0.806 11 K CB 2.146 34.636 32.500 -0.016 0.000 1.194 11 K HN 0.055 nan 8.250 nan 0.000 0.434 12 Q N 1.721 121.528 119.800 0.013 0.000 2.240 12 Q HA 0.340 4.680 4.340 -0.000 0.000 0.260 12 Q C -0.287 175.715 176.000 0.004 0.000 1.018 12 Q CA -1.143 54.662 55.803 0.003 0.000 0.898 12 Q CB 0.947 29.700 28.738 0.025 0.000 1.301 12 Q HN 0.418 nan 8.270 nan 0.000 0.469 13 Q N -0.210 119.594 119.800 0.007 0.000 2.837 13 Q HA 0.012 4.352 4.340 -0.000 0.000 0.187 13 Q C 1.132 177.195 176.000 0.105 0.000 1.175 13 Q CA 0.863 56.689 55.803 0.038 0.000 1.271 13 Q CB 0.440 29.194 28.738 0.027 0.000 1.349 13 Q HN 0.524 nan 8.270 nan 0.000 0.694 14 R N -1.195 119.396 120.500 0.152 0.000 2.098 14 R HA 0.293 4.633 4.340 -0.000 0.000 0.203 14 R C -0.032 176.458 176.300 0.317 0.000 1.166 14 R CA 0.395 56.679 56.100 0.307 0.000 1.090 14 R CB 0.013 30.471 30.300 0.264 0.000 0.992 14 R HN 0.746 nan 8.270 nan 0.000 0.477 15 G N 2.274 111.183 108.800 0.183 0.000 2.978 15 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.686 15 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.686 15 G C -0.790 174.212 174.900 0.170 0.000 1.288 15 G CA -0.198 44.992 45.100 0.151 0.000 1.026 15 G HN 0.291 nan 8.290 nan 0.000 0.587 16 R N 1.165 121.724 120.500 0.099 0.000 2.577 16 R HA 0.505 4.845 4.340 -0.000 0.000 0.269 16 R C 0.797 177.154 176.300 0.095 0.000 1.084 16 R CA -0.870 55.273 56.100 0.072 0.000 1.163 16 R CB 0.226 30.542 30.300 0.027 0.000 1.100 16 R HN 0.498 nan 8.270 nan 0.000 0.547 17 L N 4.782 126.047 121.223 0.069 0.000 2.512 17 L HA 0.257 4.597 4.340 -0.000 0.000 0.247 17 L C -0.188 176.711 176.870 0.049 0.000 1.204 17 L CA -0.500 54.391 54.840 0.084 0.000 1.153 17 L CB 0.148 42.258 42.059 0.085 0.000 1.415 17 L HN 0.311 nan 8.230 nan 0.000 0.406 18 K N 2.192 122.619 120.400 0.045 0.000 2.363 18 K HA 0.201 4.521 4.320 -0.000 0.000 0.289 18 K C 0.913 177.531 176.600 0.030 0.000 1.063 18 K CA -0.074 56.231 56.287 0.030 0.000 0.967 18 K CB 1.046 33.562 32.500 0.027 0.000 0.987 18 K HN 0.514 nan 8.250 nan 0.000 0.473 19 G N 1.942 110.757 108.800 0.024 0.000 3.255 19 G HA2 0.189 4.149 3.960 -0.000 0.000 0.249 19 G HA3 0.189 4.149 3.960 -0.000 0.000 0.249 19 G C 0.140 175.051 174.900 0.018 0.000 1.269 19 G CA 0.411 45.524 45.100 0.021 0.000 0.904 19 G HN 0.957 nan 8.290 nan 0.000 0.627 20 A N -2.353 120.474 122.820 0.013 0.000 6.137 20 A HA 0.430 4.750 4.320 -0.000 0.000 0.222 20 A C 0.172 177.757 177.584 0.001 0.000 2.471 20 A CA 0.635 52.675 52.037 0.005 0.000 0.679 20 A CB -1.130 17.873 19.000 0.005 0.000 0.895 20 A HN 2.532 nan 8.150 nan 0.000 0.338 21 T N -0.495 114.054 114.554 -0.008 0.000 4.307 21 T HA 0.372 4.722 4.350 -0.000 0.000 0.339 21 T C 0.146 174.828 174.700 -0.030 0.000 0.801 21 T CA -0.042 62.047 62.100 -0.020 0.000 0.962 21 T CB 1.169 70.016 68.868 -0.035 0.000 1.110 21 T HN 0.836 nan 8.240 nan 0.000 0.466 22 K N 1.258 121.646 120.400 -0.021 0.000 2.442 22 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 22 K C 1.206 177.781 176.600 -0.043 0.000 1.045 22 K CA 1.013 57.287 56.287 -0.022 0.000 0.937 22 K CB 0.085 32.578 32.500 -0.012 0.000 0.757 22 K HN 0.792 nan 8.250 nan 0.000 0.474 23 G N -2.546 106.211 108.800 -0.071 0.000 2.550 23 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 23 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 23 G C -0.110 174.686 174.900 -0.174 0.000 1.402 23 G CA -0.207 44.816 45.100 -0.129 0.000 0.784 23 G HN 0.005 nan 8.290 nan 0.000 0.482 24 G N -0.454 108.175 108.800 -0.286 0.000 2.147 24 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 24 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 24 G C 0.664 175.416 174.900 -0.246 0.000 1.005 24 G CA 1.234 46.175 45.100 -0.265 0.000 0.713 24 G HN 0.934 nan 8.290 nan 0.000 0.515 25 D N -0.646 119.559 120.400 -0.326 0.000 2.162 25 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 25 D C 1.239 177.463 176.300 -0.127 0.000 0.964 25 D CA 1.186 55.074 54.000 -0.187 0.000 0.847 25 D CB -0.269 40.444 40.800 -0.144 0.000 0.988 25 D HN 0.681 nan 8.370 nan 0.000 0.480 26 Y N 0.718 121.002 120.300 -0.028 0.000 2.304 26 Y HA 0.389 4.939 4.550 0.000 0.000 0.328 26 Y C 1.548 177.581 175.900 0.221 0.000 1.123 26 Y CA -1.506 56.598 58.100 0.008 0.000 1.218 26 Y CB 0.616 39.070 38.460 -0.010 0.000 1.207 26 Y HN -0.372 nan 8.280 nan 0.000 0.495 27 V N 3.274 123.609 119.914 0.701 0.000 2.233 27 V HA -0.424 3.696 4.120 -0.000 0.000 0.252 27 V C 2.263 178.612 176.094 0.426 0.000 1.063 27 V CA 3.765 66.347 62.300 0.470 0.000 1.032 27 V CB -1.428 30.592 31.823 0.329 0.000 0.645 27 V HN 1.282 nan 8.190 nan 0.000 0.446 28 A N -2.818 120.258 122.820 0.426 0.000 4.529 28 A HA -0.357 3.963 4.320 -0.000 0.000 0.259 28 A C 1.367 178.974 177.584 0.039 0.000 0.736 28 A CA 2.664 54.877 52.037 0.293 0.000 1.138 28 A CB -1.676 17.717 19.000 0.656 0.000 1.079 28 A HN 0.568 nan 8.150 nan 0.000 0.725 29 F N -1.895 117.958 119.950 -0.162 0.000 2.495 29 F HA 0.480 5.007 4.527 0.000 0.000 0.272 29 F C 1.920 177.454 175.800 -0.443 0.000 0.919 29 F CA 0.783 58.513 58.000 -0.450 0.000 1.178 29 F CB -0.385 38.039 39.000 -0.960 0.000 1.030 29 F HN 0.502 nan 8.300 nan 0.000 0.777 30 G N -0.748 107.980 108.800 -0.121 0.000 2.971 30 G HA2 0.239 4.199 3.960 -0.000 0.000 0.235 30 G HA3 0.239 4.199 3.960 -0.000 0.000 0.235 30 G C -0.031 174.869 174.900 0.001 0.000 1.351 30 G CA -0.143 44.983 45.100 0.043 0.000 1.039 30 G HN -0.034 nan 8.290 nan 0.000 0.563 31 D N -0.971 119.404 120.400 -0.041 0.000 2.085 31 D HA 0.039 4.679 4.640 -0.000 0.000 0.199 31 D C 0.002 176.169 176.300 -0.222 0.000 0.981 31 D CA 1.391 55.226 54.000 -0.275 0.000 0.834 31 D CB -0.038 40.462 40.800 -0.500 0.000 0.992 31 D HN 0.357 nan 8.370 nan 0.000 0.457 32 Y N -0.716 119.635 120.300 0.086 0.000 2.499 32 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 32 Y C 0.917 176.892 175.900 0.126 0.000 0.987 32 Y CA -1.208 56.939 58.100 0.079 0.000 1.044 32 Y CB 2.381 40.886 38.460 0.075 0.000 1.245 32 Y HN -0.134 nan 8.280 nan 0.000 0.461 33 G N 0.737 109.719 108.800 0.304 0.000 2.990 33 G HA2 0.567 4.527 3.960 -0.000 0.000 0.208 33 G HA3 0.567 4.527 3.960 -0.000 0.000 0.208 33 G C -1.825 173.202 174.900 0.212 0.000 1.334 33 G CA -0.656 44.595 45.100 0.252 0.000 1.024 33 G HN 0.375 nan 8.290 nan 0.000 0.574 34 L N 0.552 121.900 121.223 0.209 0.000 2.422 34 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 34 L C -0.209 176.761 176.870 0.166 0.000 1.372 34 L CA -0.505 54.447 54.840 0.186 0.000 0.857 34 L CB 0.870 43.080 42.059 0.251 0.000 1.024 34 L HN 0.393 nan 8.230 nan 0.000 0.507 35 V N 3.074 123.065 119.914 0.127 0.000 2.655 35 V HA 0.673 4.793 4.120 -0.000 0.000 0.300 35 V C 1.068 177.211 176.094 0.082 0.000 1.044 35 V CA 0.489 62.847 62.300 0.097 0.000 1.095 35 V CB 1.204 33.079 31.823 0.087 0.000 0.952 35 V HN 0.851 nan 8.190 nan 0.000 0.485 36 A N 6.350 129.211 122.820 0.069 0.000 2.280 36 A HA 0.548 4.868 4.320 -0.000 0.000 0.268 36 A C 0.458 178.071 177.584 0.047 0.000 1.111 36 A CA -0.310 51.764 52.037 0.063 0.000 0.814 36 A CB 0.548 19.582 19.000 0.056 0.000 1.093 36 A HN 0.864 nan 8.150 nan 0.000 0.498 37 L N -0.877 120.371 121.223 0.043 0.000 3.174 37 L HA 0.272 4.612 4.340 -0.000 0.000 0.283 37 L C 0.049 176.936 176.870 0.029 0.000 1.187 37 L CA 0.753 55.613 54.840 0.033 0.000 1.018 37 L CB -0.511 41.567 42.059 0.031 0.000 1.433 37 L HN 0.979 nan 8.230 nan 0.000 0.593 38 E N -0.743 119.476 120.200 0.033 0.000 2.400 38 E HA 0.368 4.718 4.350 -0.000 0.000 0.285 38 E C -2.860 173.761 176.600 0.035 0.000 1.005 38 E CA -1.802 54.614 56.400 0.028 0.000 0.816 38 E CB 1.225 30.938 29.700 0.022 0.000 1.220 38 E HN -0.243 nan 8.360 nan 0.000 0.426 39 P HA 0.183 nan 4.420 nan 0.000 0.266 39 P C -1.072 176.258 177.300 0.050 0.000 1.180 39 P CA 0.827 63.954 63.100 0.045 0.000 0.765 39 P CB 0.414 32.133 31.700 0.031 0.000 0.806 40 A N 1.605 124.480 122.820 0.093 0.000 2.606 40 A HA 0.336 4.656 4.320 -0.000 0.000 0.303 40 A C -1.994 175.742 177.584 0.253 0.000 0.981 40 A CA -0.796 51.308 52.037 0.112 0.000 0.742 40 A CB -0.033 19.016 19.000 0.081 0.000 1.229 40 A HN 0.265 nan 8.150 nan 0.000 0.401 41 W N 1.749 123.050 121.300 0.001 0.000 2.322 41 W HA 0.640 5.300 4.660 -0.000 0.000 0.307 41 W C -0.299 176.208 176.519 -0.020 0.000 1.220 41 W CA -0.577 56.764 57.345 -0.006 0.000 1.210 41 W CB 0.999 30.450 29.460 -0.016 0.000 1.223 41 W HN 0.494 nan 8.180 nan 0.000 0.511 42 I N 2.358 123.031 120.570 0.171 0.000 2.648 42 I HA 0.396 4.566 4.170 -0.000 0.000 0.304 42 I C 0.663 176.803 176.117 0.039 0.000 1.009 42 I CA -0.748 60.609 61.300 0.094 0.000 1.114 42 I CB 1.807 39.854 38.000 0.078 0.000 1.293 42 I HN 0.301 nan 8.210 nan 0.000 0.449 43 T N 1.000 115.566 114.554 0.019 0.000 2.888 43 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 43 T C 0.878 175.569 174.700 -0.016 0.000 1.017 43 T CA -0.242 61.848 62.100 -0.017 0.000 1.022 43 T CB 1.663 70.504 68.868 -0.044 0.000 1.013 43 T HN 0.608 nan 8.240 nan 0.000 0.465 44 A N 1.674 124.476 122.820 -0.030 0.000 1.908 44 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 44 A C 2.366 179.936 177.584 -0.023 0.000 1.181 44 A CA 1.395 53.400 52.037 -0.054 0.000 0.627 44 A CB -0.927 18.038 19.000 -0.058 0.000 0.818 44 A HN 0.853 nan 8.150 nan 0.000 0.445 45 Q N -0.004 119.792 119.800 -0.006 0.000 2.156 45 Q HA -0.294 4.046 4.340 -0.000 0.000 0.211 45 Q C 2.045 178.047 176.000 0.004 0.000 0.995 45 Q CA 2.238 58.042 55.803 0.002 0.000 0.877 45 Q CB -0.618 28.121 28.738 0.003 0.000 0.920 45 Q HN 0.881 nan 8.270 nan 0.000 0.416 46 Q N 0.057 119.863 119.800 0.011 0.000 1.922 46 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 46 Q C 2.404 178.434 176.000 0.050 0.000 0.979 46 Q CA 0.864 56.683 55.803 0.028 0.000 0.841 46 Q CB -0.213 28.550 28.738 0.041 0.000 0.903 46 Q HN 0.274 nan 8.270 nan 0.000 0.431 47 I N 1.014 121.634 120.570 0.084 0.000 2.576 47 I HA -0.454 3.716 4.170 -0.000 0.000 0.221 47 I C 2.502 178.691 176.117 0.121 0.000 0.924 47 I CA 2.048 63.447 61.300 0.165 0.000 1.228 47 I CB -0.769 37.264 38.000 0.055 0.000 0.939 47 I HN 0.351 nan 8.210 nan 0.000 0.375 48 E N 1.166 121.391 120.200 0.041 0.000 2.065 48 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 48 E C 2.024 178.630 176.600 0.010 0.000 1.016 48 E CA 2.191 58.601 56.400 0.017 0.000 0.818 48 E CB -0.319 29.374 29.700 -0.012 0.000 0.749 48 E HN 0.507 nan 8.360 nan 0.000 0.453 49 A N 0.112 122.935 122.820 0.005 0.000 2.024 49 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 49 A C 2.313 179.879 177.584 -0.031 0.000 1.164 49 A CA 2.167 54.198 52.037 -0.009 0.000 0.643 49 A CB -0.732 18.265 19.000 -0.004 0.000 0.806 49 A HN 0.446 nan 8.150 nan 0.000 0.451 50 A N -0.717 122.080 122.820 -0.039 0.000 2.014 50 A HA 0.074 4.394 4.320 -0.000 0.000 0.210 50 A C 2.081 179.553 177.584 -0.186 0.000 1.188 50 A CA 0.837 52.797 52.037 -0.128 0.000 0.731 50 A CB -0.255 18.633 19.000 -0.186 0.000 0.858 50 A HN 0.425 nan 8.150 nan 0.000 0.464 51 R N 0.304 120.755 120.500 -0.081 0.000 2.328 51 R HA 0.118 4.458 4.340 -0.000 0.000 0.200 51 R C 0.585 176.858 176.300 -0.045 0.000 0.983 51 R CA 0.934 57.011 56.100 -0.039 0.000 1.062 51 R CB -0.293 30.103 30.300 0.159 0.000 0.956 51 R HN 0.287 nan 8.270 nan 0.000 0.479 52 V N 0.441 120.322 119.914 -0.056 0.000 2.788 52 V HA 0.085 4.205 4.120 -0.000 0.000 0.241 52 V C 2.310 178.361 176.094 -0.071 0.000 1.083 52 V CA 1.188 63.462 62.300 -0.044 0.000 1.103 52 V CB 0.239 32.045 31.823 -0.027 0.000 0.800 52 V HN 0.426 nan 8.190 nan 0.000 0.476 53 A N -0.521 122.245 122.820 -0.090 0.000 2.024 53 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 53 A C 2.106 179.602 177.584 -0.147 0.000 1.164 53 A CA 2.539 54.517 52.037 -0.099 0.000 0.643 53 A CB -0.431 18.505 19.000 -0.106 0.000 0.806 53 A HN 0.526 nan 8.150 nan 0.000 0.451 54 M N -0.975 118.494 119.600 -0.219 0.000 2.191 54 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 54 M C 2.113 178.098 176.300 -0.524 0.000 1.083 54 M CA 1.662 56.721 55.300 -0.401 0.000 1.154 54 M CB -0.039 32.347 32.600 -0.356 0.000 1.344 54 M HN 0.304 nan 8.290 nan 0.000 0.431 55 V N 0.210 119.995 119.914 -0.216 0.000 2.594 55 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 55 V C 2.130 178.239 176.094 0.025 0.000 1.069 55 V CA 1.765 64.057 62.300 -0.013 0.000 1.082 55 V CB -0.605 31.245 31.823 0.046 0.000 0.680 55 V HN 0.468 nan 8.190 nan 0.000 0.469 56 R N -0.873 119.614 120.500 -0.022 0.000 2.057 56 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 56 R C 2.254 178.602 176.300 0.080 0.000 1.136 56 R CA 1.571 57.687 56.100 0.027 0.000 0.952 56 R CB -0.889 29.413 30.300 0.005 0.000 0.848 56 R HN 0.840 nan 8.270 nan 0.000 0.430 57 H N 1.001 120.005 119.070 -0.109 0.000 2.650 57 H HA -0.200 4.356 4.556 0.000 0.000 0.297 57 H C 0.627 175.979 175.328 0.040 0.000 1.038 57 H CA 1.825 57.823 56.048 -0.082 0.000 1.103 57 H CB -0.324 29.331 29.762 -0.179 0.000 1.451 57 H HN 0.147 nan 8.280 nan 0.000 0.680 58 F N 3.199 123.040 119.950 -0.183 0.000 2.625 58 F HA 0.189 4.716 4.527 0.000 0.000 0.373 58 F C 0.208 175.970 175.800 -0.063 0.000 1.158 58 F CA -0.778 57.091 58.000 -0.219 0.000 1.354 58 F CB -1.903 36.883 39.000 -0.356 0.000 1.692 58 F HN 0.205 nan 8.300 nan 0.000 0.634 59 R N 1.070 121.735 120.500 0.275 0.000 2.545 59 R HA -0.095 4.245 4.340 -0.000 0.000 0.269 59 R C 0.289 176.672 176.300 0.139 0.000 0.970 59 R CA 0.335 56.544 56.100 0.182 0.000 1.096 59 R CB -0.274 30.094 30.300 0.114 0.000 0.889 59 R HN 0.644 nan 8.270 nan 0.000 0.422 60 R N 0.060 120.616 120.500 0.094 0.000 3.201 60 R HA -0.149 4.191 4.340 -0.000 0.000 0.254 60 R C 0.292 176.563 176.300 -0.048 0.000 0.978 60 R CA 0.561 56.674 56.100 0.021 0.000 0.661 60 R CB -2.070 28.231 30.300 0.002 0.000 1.170 60 R HN 0.937 nan 8.270 nan 0.000 0.430 61 G N -0.246 108.550 108.800 -0.008 0.000 2.562 61 G HA2 0.502 4.462 3.960 -0.000 0.000 0.275 61 G HA3 0.502 4.462 3.960 -0.000 0.000 0.275 61 G C 0.410 175.128 174.900 -0.304 0.000 1.196 61 G CA 0.016 44.926 45.100 -0.316 0.000 0.908 61 G HN 0.281 nan 8.290 nan 0.000 0.524 62 G N -0.017 108.487 108.800 -0.494 0.000 2.741 62 G HA2 0.472 4.432 3.960 -0.000 0.000 0.336 62 G HA3 0.472 4.432 3.960 -0.000 0.000 0.336 62 G C 0.026 174.837 174.900 -0.148 0.000 1.022 62 G CA -0.442 44.501 45.100 -0.262 0.000 1.193 62 G HN 0.701 nan 8.290 nan 0.000 0.455 63 K N 0.624 120.945 120.400 -0.133 0.000 6.729 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.698 63 K C -0.432 176.025 176.600 -0.238 0.000 2.405 63 K CA 0.644 56.785 56.287 -0.245 0.000 1.737 63 K CB -0.160 32.158 32.500 -0.304 0.000 1.870 63 K HN 0.460 nan 8.250 nan 0.000 0.294 64 I N 4.848 125.254 120.570 -0.273 0.000 2.378 64 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 64 I C -0.305 175.660 176.117 -0.254 0.000 0.992 64 I CA -0.726 60.520 61.300 -0.089 0.000 1.154 64 I CB 0.783 38.812 38.000 0.049 0.000 1.315 64 I HN 0.248 nan 8.210 nan 0.000 0.448 65 F N 6.940 126.971 119.950 0.135 0.000 2.388 65 F HA 0.421 4.948 4.527 0.000 0.000 0.358 65 F C 0.452 176.263 175.800 0.018 0.000 1.122 65 F CA -0.771 57.263 58.000 0.056 0.000 1.056 65 F CB 1.107 40.135 39.000 0.047 0.000 1.155 65 F HN 0.225 nan 8.300 nan 0.000 0.461 66 I N 1.798 122.426 120.570 0.097 0.000 2.310 66 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 66 I C 0.540 176.567 176.117 -0.149 0.000 1.073 66 I CA -0.550 60.679 61.300 -0.118 0.000 1.216 66 I CB 0.949 38.879 38.000 -0.118 0.000 1.415 66 I HN 0.601 nan 8.210 nan 0.000 0.480 67 R N 5.441 125.820 120.500 -0.202 0.000 2.325 67 R HA 0.328 4.668 4.340 -0.000 0.000 0.214 67 R C 0.204 176.411 176.300 -0.155 0.000 0.961 67 R CA 0.290 56.283 56.100 -0.177 0.000 1.086 67 R CB -0.197 30.007 30.300 -0.160 0.000 1.037 67 R HN 0.751 nan 8.270 nan 0.000 0.493 68 I N -3.881 116.578 120.570 -0.184 0.000 2.892 68 I HA 0.576 4.746 4.170 -0.000 0.000 0.306 68 I C -1.125 174.973 176.117 -0.032 0.000 1.078 68 I CA -1.310 59.923 61.300 -0.112 0.000 1.032 68 I CB 2.138 40.038 38.000 -0.167 0.000 1.229 68 I HN -0.252 nan 8.210 nan 0.000 0.435 69 F N 4.576 124.454 119.950 -0.119 0.000 2.557 69 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 69 F C -2.491 173.262 175.800 -0.078 0.000 1.141 69 F CA -2.023 55.919 58.000 -0.096 0.000 0.922 69 F CB 2.835 41.783 39.000 -0.087 0.000 1.194 69 F HN 0.302 nan 8.300 nan 0.000 0.443 70 P HA 0.115 nan 4.420 nan 0.000 0.263 70 P C -0.952 176.551 177.300 0.338 0.000 1.601 70 P CA 0.139 63.248 63.100 0.015 0.000 1.161 70 P CB 0.178 31.780 31.700 -0.165 0.000 1.730 71 D N 1.266 121.887 120.400 0.368 0.000 2.571 71 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 71 D C 0.106 176.524 176.300 0.198 0.000 1.267 71 D CA -0.342 53.841 54.000 0.305 0.000 0.823 71 D CB 0.253 41.114 40.800 0.102 0.000 1.056 71 D HN 0.184 nan 8.370 nan 0.000 0.494 72 K N 1.242 121.713 120.400 0.120 0.000 2.235 72 K HA 0.438 4.758 4.320 -0.000 0.000 0.266 72 K C -2.852 173.730 176.600 -0.029 0.000 0.980 72 K CA -2.092 54.176 56.287 -0.031 0.000 0.849 72 K CB 1.646 33.975 32.500 -0.285 0.000 1.098 72 K HN -0.181 nan 8.250 nan 0.000 0.445 73 P HA -0.037 nan 4.420 nan 0.000 0.269 73 P C -1.609 175.600 177.300 -0.151 0.000 1.215 73 P CA -0.012 62.937 63.100 -0.253 0.000 0.780 73 P CB 0.239 31.855 31.700 -0.140 0.000 0.898 74 Y N 1.586 121.694 120.300 -0.320 0.000 2.376 74 Y HA 0.326 4.876 4.550 -0.000 0.000 0.326 74 Y C -0.356 175.498 175.900 -0.077 0.000 0.970 74 Y CA -0.443 57.573 58.100 -0.140 0.000 1.248 74 Y CB 0.549 38.957 38.460 -0.087 0.000 1.117 74 Y HN 0.199 nan 8.280 nan 0.000 0.476 75 T N 6.217 120.437 114.554 -0.556 0.000 2.884 75 T HA 0.306 4.656 4.350 -0.000 0.000 0.298 75 T C -0.715 173.617 174.700 -0.613 0.000 0.998 75 T CA -0.242 61.586 62.100 -0.454 0.000 1.124 75 T CB 0.304 69.029 68.868 -0.239 0.000 0.931 75 T HN 0.581 nan 8.240 nan 0.000 0.531 76 K N 2.923 123.129 120.400 -0.323 0.000 2.762 76 K HA 0.275 4.595 4.320 -0.000 0.000 0.272 76 K C -0.621 175.919 176.600 -0.100 0.000 1.093 76 K CA -0.557 55.605 56.287 -0.208 0.000 1.048 76 K CB 0.639 33.055 32.500 -0.141 0.000 1.304 76 K HN 0.346 nan 8.250 nan 0.000 0.511 77 K N 3.624 123.977 120.400 -0.078 0.000 2.397 77 K HA 0.115 4.434 4.320 -0.000 0.000 0.265 77 K C -2.103 174.479 176.600 -0.029 0.000 0.982 77 K CA -1.259 55.000 56.287 -0.047 0.000 0.931 77 K CB 0.282 32.760 32.500 -0.037 0.000 0.943 77 K HN 0.402 nan 8.250 nan 0.000 0.501 78 P HA -0.009 nan 4.420 nan 0.000 0.280 78 P C -0.844 176.454 177.300 -0.003 0.000 1.278 78 P CA -0.391 62.705 63.100 -0.007 0.000 0.787 78 P CB 0.358 32.055 31.700 -0.005 0.000 1.163 79 L N -0.212 121.012 121.223 0.002 0.000 2.418 79 L HA 0.144 4.484 4.340 -0.000 0.000 0.265 79 L C 1.216 178.086 176.870 0.001 0.000 1.143 79 L CA 0.491 55.334 54.840 0.004 0.000 0.809 79 L CB -0.912 41.151 42.059 0.008 0.000 1.124 79 L HN 0.470 nan 8.230 nan 0.000 0.456 80 E N -1.748 118.453 120.200 0.001 0.000 3.708 80 E HA -0.263 4.087 4.350 -0.000 0.000 0.307 80 E C 0.291 176.890 176.600 -0.002 0.000 0.696 80 E CA 1.419 57.819 56.400 -0.000 0.000 1.048 80 E CB -1.794 27.906 29.700 0.001 0.000 1.556 80 E HN 0.461 nan 8.360 nan 0.000 0.448 81 V N 0.269 120.181 119.914 -0.003 0.000 3.376 81 V HA 0.151 4.271 4.120 -0.000 0.000 0.303 81 V C 0.866 176.956 176.094 -0.006 0.000 1.100 81 V CA -0.121 62.176 62.300 -0.005 0.000 1.126 81 V CB 1.066 32.885 31.823 -0.007 0.000 1.085 81 V HN 0.219 nan 8.190 nan 0.000 0.480 82 R N 2.837 123.333 120.500 -0.007 0.000 2.602 82 R HA 0.524 4.864 4.340 -0.000 0.000 0.237 82 R C -0.436 175.858 176.300 -0.010 0.000 1.219 82 R CA -1.117 54.979 56.100 -0.007 0.000 1.121 82 R CB 0.467 30.763 30.300 -0.006 0.000 1.408 82 R HN 0.642 nan 8.270 nan 0.000 0.559 83 M N 0.775 120.369 119.600 -0.009 0.000 2.217 83 M HA 0.255 4.735 4.480 -0.000 0.000 0.354 83 M C 0.783 177.076 176.300 -0.011 0.000 1.225 83 M CA 0.322 55.616 55.300 -0.011 0.000 1.137 83 M CB 0.054 32.648 32.600 -0.010 0.000 1.576 83 M HN 0.883 nan 8.290 nan 0.000 0.461 84 G N 2.296 111.088 108.800 -0.012 0.000 2.526 84 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.250 84 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.250 84 G C -0.691 174.202 174.900 -0.012 0.000 1.289 84 G CA -0.705 44.388 45.100 -0.012 0.000 0.947 84 G HN 0.664 nan 8.290 nan 0.000 0.517 85 K N -1.239 119.155 120.400 -0.010 0.000 3.181 85 K HA 0.090 4.410 4.320 -0.000 0.000 0.269 85 K C 1.325 177.917 176.600 -0.012 0.000 1.097 85 K CA 2.154 58.435 56.287 -0.010 0.000 0.783 85 K CB -1.947 30.548 32.500 -0.009 0.000 1.267 85 K HN 2.919 nan 8.250 nan 0.000 0.484 86 G N -0.272 108.520 108.800 -0.013 0.000 2.855 86 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.352 86 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.352 86 G C 0.176 175.063 174.900 -0.021 0.000 1.415 86 G CA 0.268 45.359 45.100 -0.016 0.000 0.871 86 G HN 0.416 nan 8.290 nan 0.000 0.543 87 K N -0.547 119.838 120.400 -0.025 0.000 2.614 87 K HA 0.532 4.852 4.320 -0.000 0.000 0.275 87 K C 1.498 178.073 176.600 -0.041 0.000 1.055 87 K CA 0.405 56.671 56.287 -0.034 0.000 0.961 87 K CB -0.224 32.255 32.500 -0.036 0.000 1.220 87 K HN 0.985 nan 8.250 nan 0.000 0.491 88 G N -0.472 108.292 108.800 -0.059 0.000 2.828 88 G HA2 0.274 4.234 3.960 -0.000 0.000 0.244 88 G HA3 0.274 4.234 3.960 -0.000 0.000 0.244 88 G C -1.065 173.799 174.900 -0.060 0.000 1.365 88 G CA -0.803 44.258 45.100 -0.064 0.000 1.041 88 G HN 0.726 nan 8.290 nan 0.000 0.560 89 N N -1.820 116.844 118.700 -0.060 0.000 2.482 89 N HA 0.490 5.230 4.740 -0.000 0.000 0.279 89 N C -0.921 174.543 175.510 -0.077 0.000 1.182 89 N CA -0.703 52.319 53.050 -0.048 0.000 0.969 89 N CB 2.303 40.774 38.487 -0.027 0.000 1.201 89 N HN 0.212 nan 8.380 nan 0.000 0.523 90 V N 1.380 121.250 119.914 -0.072 0.000 2.370 90 V HA 0.185 4.305 4.120 -0.000 0.000 0.279 90 V C 0.412 176.461 176.094 -0.075 0.000 1.029 90 V CA -0.324 61.902 62.300 -0.122 0.000 0.870 90 V CB 1.241 32.955 31.823 -0.182 0.000 0.984 90 V HN 0.749 nan 8.190 nan 0.000 0.451 91 E N 3.042 123.221 120.200 -0.035 0.000 2.447 91 E HA 0.297 4.647 4.350 -0.000 0.000 0.204 91 E C 0.794 177.439 176.600 0.076 0.000 0.977 91 E CA 0.553 56.979 56.400 0.042 0.000 0.950 91 E CB 1.698 31.447 29.700 0.081 0.000 0.975 91 E HN 0.796 nan 8.360 nan 0.000 0.496 92 G N -0.020 108.812 108.800 0.053 0.000 2.660 92 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 92 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 92 G C -1.824 173.006 174.900 -0.118 0.000 1.432 92 G CA -0.687 44.451 45.100 0.064 0.000 0.807 92 G HN -0.097 nan 8.290 nan 0.000 0.485 93 Y N -0.837 119.491 120.300 0.046 0.000 2.509 93 Y HA 0.711 5.261 4.550 0.000 0.000 0.341 93 Y C 0.620 176.482 175.900 -0.063 0.000 1.038 93 Y CA -0.706 57.401 58.100 0.011 0.000 1.089 93 Y CB 2.513 40.989 38.460 0.026 0.000 1.241 93 Y HN 0.600 nan 8.280 nan 0.000 0.468 94 V N -1.124 118.799 119.914 0.015 0.000 3.167 94 V HA 1.038 5.158 4.120 -0.000 0.000 0.310 94 V C -1.140 174.895 176.094 -0.098 0.000 1.207 94 V CA -1.425 60.822 62.300 -0.089 0.000 1.059 94 V CB 1.570 33.265 31.823 -0.214 0.000 1.079 94 V HN 0.927 nan 8.190 nan 0.000 0.446 95 A N 0.739 123.500 122.820 -0.098 0.000 2.355 95 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 95 A C -0.563 176.966 177.584 -0.091 0.000 1.094 95 A CA -0.708 51.288 52.037 -0.068 0.000 0.764 95 A CB 1.582 20.564 19.000 -0.031 0.000 1.230 95 A HN 1.525 nan 8.150 nan 0.000 0.448 96 V N 1.648 121.503 119.914 -0.097 0.000 2.583 96 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 96 V C -0.039 176.087 176.094 0.055 0.000 1.051 96 V CA -0.315 61.982 62.300 -0.005 0.000 1.010 96 V CB 0.983 32.811 31.823 0.010 0.000 0.988 96 V HN 0.592 nan 8.190 nan 0.000 0.478 97 V N 4.899 124.882 119.914 0.115 0.000 2.569 97 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 97 V C -0.213 175.931 176.094 0.083 0.000 1.044 97 V CA -0.864 61.480 62.300 0.073 0.000 0.874 97 V CB 1.881 33.741 31.823 0.062 0.000 1.002 97 V HN 0.940 nan 8.190 nan 0.000 0.424 98 K N 4.418 124.850 120.400 0.054 0.000 2.295 98 K HA 0.642 4.962 4.320 -0.000 0.000 0.239 98 K C -2.814 173.805 176.600 0.031 0.000 0.991 98 K CA -2.085 54.231 56.287 0.048 0.000 0.845 98 K CB 1.763 34.288 32.500 0.041 0.000 1.197 98 K HN 0.319 nan 8.250 nan 0.000 0.441 99 P HA -0.084 nan 4.420 nan 0.000 0.266 99 P C 0.542 177.849 177.300 0.012 0.000 1.193 99 P CA 1.079 64.193 63.100 0.022 0.000 0.770 99 P CB 0.517 32.228 31.700 0.020 0.000 0.836 100 G N 1.623 110.431 108.800 0.012 0.000 2.527 100 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 100 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 100 G C 0.489 175.385 174.900 -0.006 0.000 1.177 100 G CA 0.033 45.133 45.100 -0.001 0.000 0.695 100 G HN 0.733 nan 8.290 nan 0.000 0.517 101 R N 0.872 121.365 120.500 -0.011 0.000 2.587 101 R HA 0.308 4.648 4.340 -0.000 0.000 0.268 101 R C 0.044 176.343 176.300 -0.001 0.000 0.978 101 R CA 1.032 57.117 56.100 -0.025 0.000 1.097 101 R CB 0.306 30.593 30.300 -0.022 0.000 0.917 101 R HN 0.546 nan 8.270 nan 0.000 0.414 102 V N 7.792 127.698 119.914 -0.014 0.000 2.284 102 V HA 0.106 4.226 4.120 -0.000 0.000 0.274 102 V C 1.029 177.115 176.094 -0.014 0.000 1.023 102 V CA -0.458 61.862 62.300 0.033 0.000 0.808 102 V CB 0.909 32.777 31.823 0.075 0.000 1.035 102 V HN 0.890 nan 8.190 nan 0.000 0.445 103 M N 2.968 122.550 119.600 -0.030 0.000 2.098 103 M HA 0.191 4.671 4.480 -0.000 0.000 0.262 103 M C 0.001 176.057 176.300 -0.405 0.000 1.072 103 M CA 2.046 57.184 55.300 -0.270 0.000 1.133 103 M CB -0.119 32.288 32.600 -0.322 0.000 1.344 103 M HN 0.417 nan 8.290 nan 0.000 0.414 104 F N 0.604 120.591 119.950 0.062 0.000 2.579 104 F HA 0.585 5.112 4.527 -0.000 0.000 0.324 104 F C -0.139 175.743 175.800 0.137 0.000 1.058 104 F CA -1.375 56.680 58.000 0.092 0.000 0.944 104 F CB 1.364 40.404 39.000 0.066 0.000 1.245 104 F HN 0.083 nan 8.300 nan 0.000 0.477 105 E N -0.330 120.116 120.200 0.410 0.000 2.388 105 E HA 0.622 4.972 4.350 -0.000 0.000 0.280 105 E C -2.029 174.828 176.600 0.429 0.000 1.019 105 E CA -1.133 55.485 56.400 0.363 0.000 0.806 105 E CB 2.230 32.107 29.700 0.295 0.000 1.246 105 E HN 0.520 nan 8.360 nan 0.000 0.443 106 V N -1.531 118.603 119.914 0.367 0.000 2.919 106 V HA 1.000 5.120 4.120 -0.000 0.000 0.316 106 V C -0.336 175.911 176.094 0.254 0.000 1.077 106 V CA -0.093 62.416 62.300 0.348 0.000 0.977 106 V CB 1.109 33.155 31.823 0.373 0.000 1.039 106 V HN 1.069 nan 8.190 nan 0.000 0.441 107 A N 1.398 124.328 122.820 0.183 0.000 2.443 107 A HA 0.868 5.188 4.320 -0.000 0.000 0.278 107 A C 1.016 178.563 177.584 -0.063 0.000 1.252 107 A CA -0.485 51.609 52.037 0.096 0.000 0.816 107 A CB 0.662 19.806 19.000 0.239 0.000 1.369 107 A HN 2.686 nan 8.150 nan 0.000 0.446 108 G N -0.969 107.789 108.800 -0.070 0.000 2.332 108 G HA2 0.070 4.030 3.960 -0.000 0.000 0.275 108 G HA3 0.070 4.030 3.960 -0.000 0.000 0.275 108 G C -0.009 174.771 174.900 -0.199 0.000 0.825 108 G CA 1.114 46.142 45.100 -0.120 0.000 1.070 108 G HN 1.348 nan 8.290 nan 0.000 0.470 109 V N -0.924 118.869 119.914 -0.201 0.000 3.114 109 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 109 V C 0.557 176.581 176.094 -0.117 0.000 1.168 109 V CA -0.313 61.842 62.300 -0.242 0.000 1.015 109 V CB 2.184 33.764 31.823 -0.405 0.000 1.050 109 V HN 0.579 nan 8.190 nan 0.000 0.433 110 T N -0.174 114.339 114.554 -0.069 0.000 2.870 110 T HA 0.133 4.483 4.350 -0.000 0.000 0.300 110 T C 1.209 175.963 174.700 0.091 0.000 0.989 110 T CA 0.698 62.801 62.100 0.005 0.000 1.139 110 T CB 0.820 69.697 68.868 0.016 0.000 0.920 110 T HN 1.003 nan 8.240 nan 0.000 0.537 111 E N 3.083 123.371 120.200 0.147 0.000 2.114 111 E HA -0.328 4.022 4.350 -0.000 0.000 0.199 111 E C 1.703 178.435 176.600 0.221 0.000 1.008 111 E CA 2.207 58.807 56.400 0.335 0.000 0.810 111 E CB -0.349 29.556 29.700 0.342 0.000 0.739 111 E HN 0.945 nan 8.360 nan 0.000 0.456 112 E N 0.332 120.615 120.200 0.137 0.000 2.110 112 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 112 E C 2.328 179.010 176.600 0.137 0.000 0.988 112 E CA 1.338 57.805 56.400 0.112 0.000 0.804 112 E CB -0.137 29.615 29.700 0.087 0.000 0.745 112 E HN 0.476 nan 8.360 nan 0.000 0.458 113 Q N 0.017 119.896 119.800 0.131 0.000 1.990 113 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 113 Q C 2.276 178.385 176.000 0.181 0.000 0.980 113 Q CA 1.568 57.446 55.803 0.125 0.000 0.832 113 Q CB -0.239 28.545 28.738 0.076 0.000 0.897 113 Q HN 0.445 nan 8.270 nan 0.000 0.427 114 A N 0.805 123.782 122.820 0.262 0.000 1.845 114 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 114 A C 1.984 179.687 177.584 0.198 0.000 1.195 114 A CA 1.474 53.700 52.037 0.314 0.000 0.616 114 A CB -0.713 18.529 19.000 0.402 0.000 0.832 114 A HN 0.397 nan 8.150 nan 0.000 0.443 115 M N -0.451 119.260 119.600 0.185 0.000 2.408 115 M HA -0.237 4.243 4.480 -0.000 0.000 0.256 115 M C 1.679 178.012 176.300 0.054 0.000 1.090 115 M CA 2.264 57.605 55.300 0.067 0.000 1.038 115 M CB -0.807 31.812 32.600 0.032 0.000 1.385 115 M HN 0.804 nan 8.290 nan 0.000 0.432 116 E N -1.226 119.038 120.200 0.106 0.000 2.354 116 E HA 0.185 4.535 4.350 -0.000 0.000 0.203 116 E C 1.663 178.336 176.600 0.121 0.000 0.841 116 E CA 0.824 57.291 56.400 0.111 0.000 1.046 116 E CB -0.469 29.350 29.700 0.198 0.000 1.040 116 E HN 0.191 nan 8.360 nan 0.000 0.504 117 A N 1.198 124.120 122.820 0.170 0.000 2.186 117 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 117 A C 2.001 179.522 177.584 -0.105 0.000 1.159 117 A CA 1.110 53.167 52.037 0.035 0.000 0.680 117 A CB -0.610 18.121 19.000 -0.449 0.000 0.787 117 A HN 0.366 nan 8.150 nan 0.000 0.467 118 L N -1.769 119.423 121.223 -0.051 0.000 2.115 118 L HA -0.044 4.296 4.340 -0.000 0.000 0.200 118 L C 2.575 179.362 176.870 -0.138 0.000 1.094 118 L CA 1.148 55.936 54.840 -0.087 0.000 0.769 118 L CB -0.561 41.488 42.059 -0.017 0.000 0.931 118 L HN 0.477 nan 8.230 nan 0.000 0.455 119 R N 0.675 121.101 120.500 -0.123 0.000 2.261 119 R HA -0.298 4.042 4.340 -0.000 0.000 0.252 119 R C 2.152 178.246 176.300 -0.343 0.000 1.116 119 R CA 2.688 58.656 56.100 -0.219 0.000 0.942 119 R CB -0.494 29.710 30.300 -0.161 0.000 0.932 119 R HN 0.274 nan 8.270 nan 0.000 0.441 120 I N 0.677 121.119 120.570 -0.214 0.000 2.151 120 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 120 I C 2.666 178.677 176.117 -0.176 0.000 1.080 120 I CA 1.795 62.999 61.300 -0.160 0.000 1.339 120 I CB -1.954 35.990 38.000 -0.093 0.000 1.039 120 I HN 0.416 nan 8.210 nan 0.000 0.409 121 A N 1.360 124.046 122.820 -0.224 0.000 1.908 121 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 121 A C 2.571 180.015 177.584 -0.232 0.000 1.181 121 A CA 1.954 53.823 52.037 -0.280 0.000 0.627 121 A CB -1.407 17.325 19.000 -0.446 0.000 0.818 121 A HN 0.456 nan 8.150 nan 0.000 0.445 122 G N -1.128 107.537 108.800 -0.226 0.000 2.440 122 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 122 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 122 G C 1.440 176.318 174.900 -0.036 0.000 1.154 122 G CA 1.217 46.233 45.100 -0.141 0.000 0.767 122 G HN 0.632 nan 8.290 nan 0.000 0.552 123 H N 0.957 119.994 119.070 -0.055 0.000 2.422 123 H HA -0.002 4.554 4.556 0.000 0.000 0.298 123 H C 2.224 177.526 175.328 -0.042 0.000 1.098 123 H CA 1.219 57.241 56.048 -0.043 0.000 1.315 123 H CB 0.069 29.804 29.762 -0.046 0.000 1.382 123 H HN 0.245 nan 8.280 nan 0.000 0.523 124 K N 0.465 120.902 120.400 0.061 0.000 2.525 124 K HA 0.089 4.409 4.320 -0.000 0.000 0.192 124 K C 0.580 177.190 176.600 0.016 0.000 1.029 124 K CA 0.118 56.413 56.287 0.013 0.000 1.029 124 K CB 0.359 32.835 32.500 -0.039 0.000 0.814 124 K HN 0.209 nan 8.250 nan 0.000 0.503 125 L N 2.403 123.643 121.223 0.029 0.000 2.325 125 L HA 0.199 4.539 4.340 -0.000 0.000 0.278 125 L C -1.326 175.576 176.870 0.054 0.000 1.023 125 L CA -1.601 53.269 54.840 0.050 0.000 0.811 125 L CB 1.697 43.795 42.059 0.064 0.000 1.249 125 L HN -0.184 nan 8.230 nan 0.000 0.431 126 P HA -0.034 nan 4.420 nan 0.000 0.236 126 P C -0.012 177.314 177.300 0.044 0.000 1.172 126 P CA 1.052 64.178 63.100 0.044 0.000 0.759 126 P CB 0.187 31.915 31.700 0.046 0.000 0.843 127 I N -5.024 115.578 120.570 0.054 0.000 3.509 127 I HA 0.544 4.714 4.170 -0.000 0.000 0.311 127 I C -0.679 175.468 176.117 0.050 0.000 1.178 127 I CA -1.719 59.610 61.300 0.049 0.000 0.963 127 I CB 1.361 39.394 38.000 0.055 0.000 1.352 127 I HN -0.477 nan 8.210 nan 0.000 0.482 128 K N 1.638 122.065 120.400 0.044 0.000 2.098 128 K HA 0.606 4.926 4.320 -0.000 0.000 0.261 128 K C -0.360 176.265 176.600 0.041 0.000 0.987 128 K CA -0.226 56.084 56.287 0.039 0.000 0.916 128 K CB 1.657 34.177 32.500 0.033 0.000 1.039 128 K HN 0.936 nan 8.250 nan 0.000 0.455 129 T N -1.592 112.980 114.554 0.030 0.000 2.816 129 T HA 0.584 4.934 4.350 -0.000 0.000 0.299 129 T C -0.903 173.812 174.700 0.024 0.000 1.230 129 T CA -0.984 61.137 62.100 0.035 0.000 1.007 129 T CB 2.390 71.278 68.868 0.033 0.000 1.289 129 T HN 0.424 nan 8.240 nan 0.000 0.508 130 K N 0.385 120.806 120.400 0.036 0.000 2.477 130 K HA 0.734 5.054 4.320 -0.000 0.000 0.255 130 K C -1.149 175.474 176.600 0.039 0.000 0.952 130 K CA -0.998 55.306 56.287 0.029 0.000 0.826 130 K CB 1.955 34.477 32.500 0.036 0.000 1.331 130 K HN 0.667 nan 8.250 nan 0.000 0.437 131 I N 3.003 123.583 120.570 0.016 0.000 2.498 131 I HA 0.434 4.604 4.170 -0.000 0.000 0.301 131 I C -0.177 175.948 176.117 0.014 0.000 0.984 131 I CA -1.150 60.159 61.300 0.015 0.000 1.204 131 I CB 1.674 39.652 38.000 -0.036 0.000 1.362 131 I HN 0.325 nan 8.210 nan 0.000 0.471 132 V N 2.147 122.089 119.914 0.048 0.000 3.040 132 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 132 V C 0.398 176.513 176.094 0.034 0.000 1.115 132 V CA -0.805 61.534 62.300 0.066 0.000 0.998 132 V CB 2.011 33.954 31.823 0.199 0.000 1.042 132 V HN 0.846 nan 8.190 nan 0.000 0.433 133 R N 0.771 121.273 120.500 0.002 0.000 2.094 133 R HA 0.374 4.714 4.340 -0.000 0.000 0.214 133 R C 0.162 176.501 176.300 0.065 0.000 1.174 133 R CA 0.877 57.009 56.100 0.053 0.000 0.919 133 R CB 0.130 30.427 30.300 -0.005 0.000 0.795 133 R HN 0.820 nan 8.270 nan 0.000 0.465 134 R N 0.220 120.522 120.500 -0.329 0.000 4.076 134 R HA -0.037 4.303 4.340 -0.000 0.000 0.289 134 R C -1.996 174.020 176.300 -0.473 0.000 0.753 134 R CA 0.352 56.108 56.100 -0.574 0.000 1.113 134 R CB -0.872 29.301 30.300 -0.211 0.000 1.483 134 R HN 0.686 nan 8.270 nan 0.000 0.507 135 D N 0.941 120.939 120.400 -0.669 0.000 2.729 135 D HA 0.175 4.815 4.640 -0.000 0.000 0.103 135 D C 0.658 177.079 176.300 0.202 0.000 1.389 135 D CA -0.024 53.916 54.000 -0.100 0.000 1.457 135 D CB -0.534 40.270 40.800 0.008 0.000 2.172 135 D HN 0.254 nan 8.370 nan 0.000 0.227 136 A N -0.349 122.682 122.820 0.352 0.000 2.121 136 A HA -0.026 4.294 4.320 -0.000 0.000 0.204 136 A C 0.445 178.222 177.584 0.321 0.000 1.365 136 A CA 0.863 53.060 52.037 0.266 0.000 1.070 136 A CB -1.693 17.413 19.000 0.177 0.000 0.756 136 A HN 0.476 nan 8.150 nan 0.000 0.521 137 Y N -0.490 119.814 120.300 0.006 0.000 2.301 137 Y HA -0.001 4.549 4.550 -0.000 0.000 0.295 137 Y C 0.528 176.367 175.900 -0.102 0.000 1.126 137 Y CA -0.618 57.477 58.100 -0.009 0.000 1.154 137 Y CB -0.185 38.296 38.460 0.036 0.000 1.075 137 Y HN 0.291 nan 8.280 nan 0.000 0.534 138 D N 1.709 122.166 120.400 0.094 0.000 2.877 138 D HA -0.111 4.529 4.640 -0.000 0.000 0.220 138 D C 0.189 176.446 176.300 -0.071 0.000 1.089 138 D CA 0.776 54.760 54.000 -0.027 0.000 0.811 138 D CB 0.279 41.068 40.800 -0.018 0.000 1.162 138 D HN 0.171 nan 8.370 nan 0.000 0.513 139 E N 0.897 121.013 120.200 -0.141 0.000 2.423 139 E HA 0.342 4.692 4.350 -0.000 0.000 0.198 139 E C -0.559 175.986 176.600 -0.093 0.000 1.038 139 E CA -0.325 55.991 56.400 -0.140 0.000 1.011 139 E CB 0.267 29.828 29.700 -0.231 0.000 1.118 139 E HN 0.492 nan 8.360 nan 0.000 0.451 140 A N 0.207 122.984 122.820 -0.071 0.000 2.294 140 A HA 0.662 4.982 4.320 -0.000 0.000 0.330 140 A C -0.062 177.500 177.584 -0.036 0.000 1.133 140 A CA -0.702 51.303 52.037 -0.054 0.000 0.836 140 A CB 0.940 19.907 19.000 -0.055 0.000 1.190 140 A HN 0.062 nan 8.150 nan 0.000 0.492 141 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 141 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481