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 3ba3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DISLLKQVVQ STNKIALSTA VNNEADVKIV NFVWYEAQPD TLYFSSVKTS DATA SEQUENCE PALKVYDQNP DIAFITIPND GTAGNPYLRA QHVKLQRSTK TXTDLLPQYL DATA SEQUENCE ETVPNYQQVW DAIGSTLVVF ELKLTDLFVD AGVGGEKQTL TF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.320 176.300 0.034 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 I N 0.897 121.518 120.570 0.085 0.000 3.891 3 I HA 0.201 4.371 4.170 -0.000 0.000 0.331 3 I C 1.308 177.483 176.117 0.097 0.000 1.406 3 I CA -0.232 61.147 61.300 0.132 0.000 1.139 3 I CB 0.142 38.312 38.000 0.283 0.000 1.056 3 I HN 0.151 nan 8.210 nan 0.000 0.399 4 S N 1.399 117.129 115.700 0.050 0.000 2.382 4 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 4 S C 1.823 176.413 174.600 -0.016 0.000 1.027 4 S CA 0.926 59.143 58.200 0.028 0.000 0.991 4 S CB -0.542 62.667 63.200 0.015 0.000 0.823 4 S HN 0.529 nan 8.310 nan 0.000 0.469 5 L N 0.934 122.129 121.223 -0.045 0.000 2.072 5 L HA 0.178 4.518 4.340 -0.000 0.000 0.205 5 L C 2.247 179.040 176.870 -0.128 0.000 1.079 5 L CA 1.155 55.941 54.840 -0.091 0.000 0.752 5 L CB -0.800 41.190 42.059 -0.116 0.000 0.906 5 L HN 0.355 nan 8.230 nan 0.000 0.436 6 L N -0.360 120.788 121.223 -0.126 0.000 2.012 6 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 6 L C 2.568 179.240 176.870 -0.330 0.000 1.073 6 L CA 2.046 56.754 54.840 -0.221 0.000 0.748 6 L CB -1.071 40.900 42.059 -0.148 0.000 0.891 6 L HN 0.077 nan 8.230 nan 0.000 0.431 7 K N -0.733 119.560 120.400 -0.179 0.000 2.063 7 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 7 K C 2.119 178.657 176.600 -0.103 0.000 1.048 7 K CA 1.632 57.857 56.287 -0.102 0.000 0.928 7 K CB -0.761 31.805 32.500 0.111 0.000 0.713 7 K HN 0.749 nan 8.250 nan 0.000 0.442 8 Q N 0.195 119.943 119.800 -0.087 0.000 2.050 8 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 8 Q C 2.094 178.033 176.000 -0.101 0.000 0.980 8 Q CA 1.995 57.752 55.803 -0.076 0.000 0.840 8 Q CB -0.176 28.521 28.738 -0.069 0.000 0.898 8 Q HN 0.321 nan 8.270 nan 0.000 0.424 9 V N 0.269 120.098 119.914 -0.141 0.000 2.427 9 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 9 V C 2.348 178.371 176.094 -0.118 0.000 1.051 9 V CA 1.262 63.481 62.300 -0.135 0.000 1.048 9 V CB -0.284 31.433 31.823 -0.176 0.000 0.666 9 V HN 0.256 nan 8.190 nan 0.000 0.456 10 V N -0.004 119.797 119.914 -0.189 0.000 2.568 10 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 10 V C 2.580 178.622 176.094 -0.087 0.000 1.072 10 V CA 1.587 63.796 62.300 -0.152 0.000 1.084 10 V CB -0.657 30.942 31.823 -0.372 0.000 0.676 10 V HN 0.568 nan 8.190 nan 0.000 0.469 11 Q N 0.417 120.169 119.800 -0.080 0.000 2.291 11 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 11 Q C 2.129 178.094 176.000 -0.059 0.000 0.970 11 Q CA 1.607 57.374 55.803 -0.060 0.000 0.876 11 Q CB -0.441 28.273 28.738 -0.040 0.000 0.935 11 Q HN 0.816 nan 8.270 nan 0.000 0.455 12 S N -1.423 114.249 115.700 -0.047 0.000 2.574 12 S HA 0.269 4.739 4.470 -0.000 0.000 0.242 12 S C 0.338 174.928 174.600 -0.017 0.000 0.982 12 S CA -0.342 57.840 58.200 -0.031 0.000 0.977 12 S CB 0.514 63.702 63.200 -0.020 0.000 0.814 12 S HN 0.107 nan 8.310 nan 0.000 0.464 13 T N 1.997 116.537 114.554 -0.024 0.000 2.916 13 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 13 T C -0.902 173.719 174.700 -0.132 0.000 1.119 13 T CA -0.550 61.554 62.100 0.007 0.000 1.008 13 T CB 1.394 70.343 68.868 0.135 0.000 1.129 13 T HN 0.288 nan 8.240 nan 0.000 0.480 14 N N 2.076 120.680 118.700 -0.159 0.000 2.240 14 N HA 0.237 4.977 4.740 -0.000 0.000 0.240 14 N C -0.543 174.819 175.510 -0.246 0.000 1.277 14 N CA -0.586 52.210 53.050 -0.423 0.000 0.873 14 N CB 0.228 38.523 38.487 -0.319 0.000 1.222 14 N HN 0.844 nan 8.380 nan 0.000 0.507 15 K N 0.103 120.580 120.400 0.128 0.000 2.551 15 K HA 0.546 4.866 4.320 -0.000 0.000 0.269 15 K C -1.345 175.402 176.600 0.245 0.000 0.949 15 K CA -1.017 55.407 56.287 0.228 0.000 0.849 15 K CB 1.740 34.296 32.500 0.094 0.000 1.411 15 K HN 0.103 nan 8.250 nan 0.000 0.432 16 I N -1.685 118.948 120.570 0.105 0.000 2.689 16 I HA 0.673 4.843 4.170 -0.000 0.000 0.299 16 I C -0.535 175.570 176.117 -0.020 0.000 1.059 16 I CA -1.291 59.986 61.300 -0.038 0.000 1.055 16 I CB 2.287 40.097 38.000 -0.317 0.000 1.243 16 I HN 0.751 nan 8.210 nan 0.000 0.425 17 A N 5.722 128.552 122.820 0.017 0.000 2.376 17 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 17 A C -0.571 177.023 177.584 0.016 0.000 1.271 17 A CA -0.246 51.798 52.037 0.011 0.000 0.926 17 A CB 0.064 19.076 19.000 0.019 0.000 1.141 17 A HN 0.647 nan 8.150 nan 0.000 0.539 18 L N 4.416 125.617 121.223 -0.037 0.000 2.264 18 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 18 L C 0.494 177.357 176.870 -0.012 0.000 1.039 18 L CA 0.222 55.028 54.840 -0.056 0.000 0.829 18 L CB 0.845 42.769 42.059 -0.225 0.000 1.211 18 L HN 0.632 nan 8.230 nan 0.000 0.427 19 S N 2.478 118.186 115.700 0.013 0.000 2.617 19 S HA 0.932 5.402 4.470 -0.000 0.000 0.283 19 S C -0.044 174.570 174.600 0.024 0.000 1.189 19 S CA -0.144 58.062 58.200 0.010 0.000 1.036 19 S CB 1.533 64.728 63.200 -0.008 0.000 1.014 19 S HN 0.754 nan 8.310 nan 0.000 0.522 20 T N -1.922 112.652 114.554 0.032 0.000 2.903 20 T HA 0.825 5.175 4.350 -0.000 0.000 0.299 20 T C -0.795 173.923 174.700 0.029 0.000 1.093 20 T CA -0.904 61.226 62.100 0.049 0.000 1.002 20 T CB 1.492 70.415 68.868 0.092 0.000 1.127 20 T HN 1.349 nan 8.240 nan 0.000 0.488 21 A N 1.529 124.370 122.820 0.034 0.000 2.357 21 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 21 A C -1.020 176.586 177.584 0.036 0.000 1.121 21 A CA -0.728 51.325 52.037 0.027 0.000 0.742 21 A CB 1.272 20.283 19.000 0.020 0.000 1.181 21 A HN 0.938 nan 8.150 nan 0.000 0.454 22 V N 3.043 122.974 119.914 0.029 0.000 2.623 22 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 22 V C -0.084 176.023 176.094 0.021 0.000 1.054 22 V CA -0.851 61.468 62.300 0.030 0.000 0.882 22 V CB 1.613 33.454 31.823 0.029 0.000 1.002 22 V HN 0.955 nan 8.190 nan 0.000 0.424 23 N N 4.367 123.080 118.700 0.021 0.000 2.721 23 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 23 N C 0.631 176.149 175.510 0.013 0.000 1.072 23 N CA 1.130 54.189 53.050 0.016 0.000 0.710 23 N CB -0.854 37.641 38.487 0.013 0.000 0.993 23 N HN 0.931 nan 8.380 nan 0.000 0.547 24 N N -1.578 117.130 118.700 0.014 0.000 2.800 24 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 24 N C -0.125 175.389 175.510 0.007 0.000 1.078 24 N CA 1.466 54.522 53.050 0.011 0.000 0.804 24 N CB -0.816 37.676 38.487 0.009 0.000 1.135 24 N HN 0.796 nan 8.380 nan 0.000 0.565 25 E N 0.241 120.445 120.200 0.008 0.000 2.166 25 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 25 E C -0.452 176.151 176.600 0.005 0.000 0.941 25 E CA -0.528 55.874 56.400 0.005 0.000 0.784 25 E CB 1.116 30.818 29.700 0.004 0.000 1.115 25 E HN 0.274 nan 8.360 nan 0.000 0.399 26 A N 4.078 126.899 122.820 0.001 0.000 2.310 26 A HA 0.460 4.780 4.320 -0.000 0.000 0.299 26 A C -0.663 176.921 177.584 0.001 0.000 1.147 26 A CA -0.441 51.596 52.037 0.000 0.000 0.818 26 A CB 1.095 20.092 19.000 -0.005 0.000 1.096 26 A HN 0.703 nan 8.150 nan 0.000 0.495 27 D N -0.161 120.241 120.400 0.004 0.000 2.661 27 D HA 0.561 5.201 4.640 -0.000 0.000 0.228 27 D C -1.811 174.494 176.300 0.008 0.000 1.210 27 D CA -0.070 53.932 54.000 0.004 0.000 0.826 27 D CB 2.165 42.965 40.800 0.001 0.000 1.542 27 D HN 0.555 nan 8.370 nan 0.000 0.447 28 V N 2.212 122.130 119.914 0.007 0.000 2.932 28 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 28 V C -1.623 174.477 176.094 0.009 0.000 1.147 28 V CA -0.492 61.812 62.300 0.007 0.000 0.951 28 V CB 1.969 33.792 31.823 0.000 0.000 1.031 28 V HN 0.633 nan 8.190 nan 0.000 0.426 29 K N 5.087 125.492 120.400 0.008 0.000 2.532 29 K HA 0.614 4.934 4.320 -0.000 0.000 0.265 29 K C -1.771 174.830 176.600 0.001 0.000 0.948 29 K CA -0.784 55.511 56.287 0.014 0.000 0.842 29 K CB 2.226 34.745 32.500 0.031 0.000 1.392 29 K HN 0.699 nan 8.250 nan 0.000 0.436 30 I N 4.148 124.729 120.570 0.018 0.000 2.315 30 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 30 I C -0.172 175.967 176.117 0.037 0.000 1.006 30 I CA -0.853 60.459 61.300 0.019 0.000 1.265 30 I CB 1.482 39.502 38.000 0.033 0.000 1.387 30 I HN 0.336 nan 8.210 nan 0.000 0.475 31 V N 2.227 122.149 119.914 0.014 0.000 2.823 31 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 31 V C -0.351 175.812 176.094 0.115 0.000 1.072 31 V CA -0.988 61.355 62.300 0.070 0.000 0.937 31 V CB 1.714 33.531 31.823 -0.010 0.000 1.013 31 V HN 0.685 nan 8.190 nan 0.000 0.430 32 N N 2.160 120.966 118.700 0.176 0.000 2.482 32 N HA 0.608 5.348 4.740 -0.000 0.000 0.260 32 N C -0.744 174.862 175.510 0.160 0.000 1.236 32 N CA 0.113 53.224 53.050 0.102 0.000 0.938 32 N CB 0.656 39.172 38.487 0.048 0.000 1.128 32 N HN 0.813 nan 8.380 nan 0.000 0.448 33 F N -0.973 118.901 119.950 -0.126 0.000 2.629 33 F HA 0.779 5.306 4.527 -0.000 0.000 0.316 33 F C -0.943 174.711 175.800 -0.244 0.000 1.081 33 F CA -1.251 56.693 58.000 -0.094 0.000 0.954 33 F CB 0.550 39.504 39.000 -0.078 0.000 1.337 33 F HN 0.214 nan 8.300 nan 0.000 0.474 34 V N -0.891 118.963 119.914 -0.100 0.000 3.001 34 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 34 V C -2.007 174.255 176.094 0.280 0.000 1.099 34 V CA -1.061 61.105 62.300 -0.224 0.000 0.989 34 V CB 1.761 33.361 31.823 -0.371 0.000 1.040 34 V HN 1.218 nan 8.190 nan 0.000 0.434 35 W N 2.571 123.746 121.300 -0.208 0.000 3.256 35 W HA 0.795 5.455 4.660 -0.000 0.000 0.324 35 W C -2.477 173.822 176.519 -0.367 0.000 1.196 35 W CA -0.685 56.658 57.345 -0.003 0.000 1.206 35 W CB 1.896 31.457 29.460 0.168 0.000 1.385 35 W HN 0.679 nan 8.180 nan 0.000 0.522 36 Y N 4.048 123.949 120.300 -0.666 0.000 2.391 36 Y HA 0.240 4.790 4.550 -0.000 0.000 0.341 36 Y C 1.343 176.464 175.900 -1.299 0.000 0.965 36 Y CA -0.852 56.819 58.100 -0.714 0.000 1.067 36 Y CB 2.105 40.364 38.460 -0.336 0.000 1.199 36 Y HN 0.532 nan 8.280 nan 0.000 0.450 37 E N 2.000 121.684 120.200 -0.860 0.000 2.147 37 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 37 E C 1.842 178.283 176.600 -0.265 0.000 1.005 37 E CA 1.655 57.739 56.400 -0.528 0.000 0.810 37 E CB 0.056 29.692 29.700 -0.107 0.000 0.736 37 E HN 0.856 nan 8.360 nan 0.000 0.460 38 A N 0.487 123.197 122.820 -0.183 0.000 2.015 38 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 38 A C 1.649 179.172 177.584 -0.103 0.000 1.163 38 A CA 0.984 52.961 52.037 -0.099 0.000 0.646 38 A CB 0.093 19.043 19.000 -0.083 0.000 0.806 38 A HN 0.091 nan 8.150 nan 0.000 0.448 39 Q N -0.731 118.969 119.800 -0.167 0.000 3.075 39 Q HA 0.256 4.596 4.340 -0.000 0.000 0.318 39 Q C -2.260 173.610 176.000 -0.217 0.000 0.907 39 Q CA -1.782 53.945 55.803 -0.127 0.000 0.882 39 Q CB 1.352 30.063 28.738 -0.046 0.000 1.386 39 Q HN 0.267 nan 8.270 nan 0.000 0.408 40 P HA -0.076 nan 4.420 nan 0.000 0.226 40 P C 0.181 177.437 177.300 -0.073 0.000 1.153 40 P CA 0.823 63.967 63.100 0.072 0.000 0.777 40 P CB 0.324 32.272 31.700 0.413 0.000 0.794 41 D N -1.028 119.057 120.400 -0.526 0.000 2.336 41 D HA 0.001 4.641 4.640 -0.000 0.000 0.229 41 D C -0.243 175.827 176.300 -0.383 0.000 1.061 41 D CA 0.213 53.631 54.000 -0.970 0.000 0.875 41 D CB -0.687 39.643 40.800 -0.783 0.000 0.904 41 D HN -0.011 nan 8.370 nan 0.000 0.525 42 T N 0.571 115.012 114.554 -0.189 0.000 2.848 42 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 42 T C -0.623 174.043 174.700 -0.057 0.000 0.995 42 T CA -0.701 61.280 62.100 -0.199 0.000 0.970 42 T CB 1.842 70.491 68.868 -0.365 0.000 0.976 42 T HN -0.109 nan 8.240 nan 0.000 0.441 43 L N 3.018 124.192 121.223 -0.081 0.000 2.325 43 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 43 L C -0.944 175.910 176.870 -0.027 0.000 1.023 43 L CA -0.637 54.238 54.840 0.059 0.000 0.811 43 L CB 0.802 42.767 42.059 -0.156 0.000 1.249 43 L HN 0.613 nan 8.230 nan 0.000 0.431 44 Y N 3.099 123.578 120.300 0.297 0.000 2.409 44 Y HA 0.691 5.241 4.550 -0.000 0.000 0.339 44 Y C -0.130 176.013 175.900 0.405 0.000 1.033 44 Y CA -0.653 57.615 58.100 0.279 0.000 1.094 44 Y CB 1.587 40.194 38.460 0.245 0.000 1.210 44 Y HN 0.480 nan 8.280 nan 0.000 0.456 45 F N -0.858 119.317 119.950 0.375 0.000 2.715 45 F HA 0.897 5.424 4.527 -0.000 0.000 0.318 45 F C -1.085 174.961 175.800 0.410 0.000 1.141 45 F CA -1.325 56.898 58.000 0.371 0.000 0.950 45 F CB 1.483 40.632 39.000 0.248 0.000 1.374 45 F HN 0.338 nan 8.300 nan 0.000 0.477 46 S N 0.296 116.264 115.700 0.447 0.000 2.569 46 S HA 0.888 5.358 4.470 -0.000 0.000 0.280 46 S C -1.490 173.375 174.600 0.442 0.000 1.111 46 S CA -0.650 57.724 58.200 0.290 0.000 0.887 46 S CB 1.543 64.871 63.200 0.213 0.000 1.095 46 S HN 0.889 nan 8.310 nan 0.000 0.476 47 S N 0.974 116.915 115.700 0.402 0.000 2.541 47 S HA 0.557 5.027 4.470 -0.000 0.000 0.280 47 S C -0.438 174.334 174.600 0.287 0.000 1.112 47 S CA -0.784 57.663 58.200 0.412 0.000 0.925 47 S CB 1.669 65.194 63.200 0.542 0.000 1.067 47 S HN 1.189 nan 8.310 nan 0.000 0.479 48 V N 3.819 123.861 119.914 0.213 0.000 2.694 48 V HA 0.043 4.162 4.120 -0.000 0.000 0.306 48 V C 1.539 177.715 176.094 0.136 0.000 1.054 48 V CA 0.965 63.348 62.300 0.137 0.000 1.161 48 V CB 0.656 32.537 31.823 0.096 0.000 0.916 48 V HN 1.029 nan 8.190 nan 0.000 0.490 49 K N 2.640 123.099 120.400 0.098 0.000 2.209 49 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 49 K C 1.457 178.107 176.600 0.083 0.000 1.048 49 K CA 1.533 57.878 56.287 0.096 0.000 0.940 49 K CB -1.910 30.622 32.500 0.055 0.000 0.729 49 K HN 1.153 nan 8.250 nan 0.000 0.451 50 T N -2.049 112.541 114.554 0.060 0.000 3.107 50 T HA 0.178 4.528 4.350 -0.000 0.000 0.249 50 T C 0.879 175.602 174.700 0.039 0.000 1.096 50 T CA 0.205 62.330 62.100 0.042 0.000 1.012 50 T CB -0.138 68.746 68.868 0.026 0.000 0.977 50 T HN 0.373 nan 8.240 nan 0.000 0.527 51 S N 3.131 118.864 115.700 0.056 0.000 2.549 51 S HA 0.180 4.650 4.470 -0.000 0.000 0.283 51 S C -0.933 173.663 174.600 -0.006 0.000 1.320 51 S CA -1.326 56.896 58.200 0.037 0.000 1.058 51 S CB 0.897 64.139 63.200 0.071 0.000 0.882 51 S HN 0.180 nan 8.310 nan 0.000 0.498 52 P HA -0.019 nan 4.420 nan 0.000 0.225 52 P C 1.123 178.334 177.300 -0.148 0.000 1.148 52 P CA 0.978 64.041 63.100 -0.062 0.000 0.779 52 P CB -0.162 31.511 31.700 -0.045 0.000 0.780 53 A N 0.151 122.847 122.820 -0.207 0.000 1.940 53 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 53 A C 2.139 179.230 177.584 -0.822 0.000 1.176 53 A CA 1.368 53.093 52.037 -0.521 0.000 0.631 53 A CB -1.500 17.233 19.000 -0.445 0.000 0.814 53 A HN 0.118 nan 8.150 nan 0.000 0.446 54 L N -0.179 120.827 121.223 -0.361 0.000 2.131 54 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 54 L C 3.074 179.889 176.870 -0.092 0.000 1.092 54 L CA 2.399 57.162 54.840 -0.129 0.000 0.759 54 L CB -0.735 41.404 42.059 0.133 0.000 0.903 54 L HN 0.490 nan 8.230 nan 0.000 0.435 55 K N -0.750 119.587 120.400 -0.106 0.000 2.097 55 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 55 K C 2.079 178.640 176.600 -0.066 0.000 1.049 55 K CA 1.836 58.093 56.287 -0.051 0.000 0.933 55 K CB -1.405 31.070 32.500 -0.043 0.000 0.717 55 K HN 0.195 nan 8.250 nan 0.000 0.442 56 V N 0.121 119.936 119.914 -0.166 0.000 2.270 56 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 56 V C 2.558 178.655 176.094 0.006 0.000 1.043 56 V CA 1.573 63.803 62.300 -0.116 0.000 1.014 56 V CB -0.800 30.914 31.823 -0.182 0.000 0.645 56 V HN 0.648 nan 8.190 nan 0.000 0.447 57 Y N 0.536 120.822 120.300 -0.023 0.000 2.256 57 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 57 Y C 2.325 178.244 175.900 0.032 0.000 1.155 57 Y CA 0.724 58.799 58.100 -0.042 0.000 1.203 57 Y CB -1.063 37.264 38.460 -0.222 0.000 0.980 57 Y HN 0.343 nan 8.280 nan 0.000 0.530 58 D N -0.352 120.155 120.400 0.179 0.000 2.348 58 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 58 D C 1.159 177.521 176.300 0.103 0.000 0.970 58 D CA 0.762 54.848 54.000 0.142 0.000 0.889 58 D CB -0.217 40.649 40.800 0.110 0.000 0.912 58 D HN 0.495 nan 8.370 nan 0.000 0.524 59 Q N 0.215 120.070 119.800 0.091 0.000 2.222 59 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 59 Q C -0.281 175.765 176.000 0.077 0.000 0.877 59 Q CA -0.311 55.534 55.803 0.070 0.000 0.958 59 Q CB 0.067 28.835 28.738 0.051 0.000 1.075 59 Q HN 0.037 nan 8.270 nan 0.000 0.483 60 N N 1.596 120.354 118.700 0.097 0.000 2.696 60 N HA -0.105 4.635 4.740 -0.000 0.000 0.256 60 N C -2.613 172.948 175.510 0.086 0.000 1.031 60 N CA 0.122 53.227 53.050 0.091 0.000 0.730 60 N CB -0.127 38.403 38.487 0.072 0.000 0.894 60 N HN 0.232 nan 8.380 nan 0.000 0.544 61 P HA 0.133 nan 4.420 nan 0.000 0.272 61 P C -0.251 177.099 177.300 0.084 0.000 1.230 61 P CA -0.094 63.060 63.100 0.089 0.000 0.788 61 P CB 0.576 32.343 31.700 0.112 0.000 0.949 62 D N 0.316 120.761 120.400 0.076 0.000 2.345 62 D HA 0.346 4.986 4.640 -0.000 0.000 0.247 62 D C -0.451 175.880 176.300 0.051 0.000 1.108 62 D CA 0.026 54.075 54.000 0.082 0.000 0.894 62 D CB 0.152 41.007 40.800 0.093 0.000 1.203 62 D HN 0.177 nan 8.370 nan 0.000 0.430 63 I N 1.870 122.461 120.570 0.036 0.000 2.582 63 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 63 I C -0.586 175.507 176.117 -0.040 0.000 1.066 63 I CA -0.987 60.325 61.300 0.019 0.000 1.053 63 I CB 1.968 40.000 38.000 0.052 0.000 1.241 63 I HN 0.442 nan 8.210 nan 0.000 0.421 64 A N 5.565 128.354 122.820 -0.051 0.000 2.454 64 A HA 0.954 5.274 4.320 -0.000 0.000 0.302 64 A C -1.248 176.318 177.584 -0.030 0.000 1.079 64 A CA -0.401 51.555 52.037 -0.136 0.000 0.731 64 A CB 1.690 20.586 19.000 -0.174 0.000 1.299 64 A HN 0.638 nan 8.150 nan 0.000 0.413 65 F N -0.359 119.538 119.950 -0.088 0.000 2.643 65 F HA 0.872 5.399 4.527 -0.000 0.000 0.314 65 F C -1.188 174.572 175.800 -0.066 0.000 1.096 65 F CA -1.430 56.511 58.000 -0.097 0.000 0.953 65 F CB 1.335 40.247 39.000 -0.146 0.000 1.345 65 F HN 0.598 nan 8.300 nan 0.000 0.468 66 I N 1.783 122.519 120.570 0.277 0.000 2.656 66 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 66 I C -0.462 175.786 176.117 0.219 0.000 1.144 66 I CA -0.553 60.883 61.300 0.226 0.000 1.038 66 I CB 2.420 40.451 38.000 0.051 0.000 1.244 66 I HN 1.037 nan 8.210 nan 0.000 0.420 67 T N 5.002 119.692 114.554 0.227 0.000 2.868 67 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 67 T C -0.202 174.580 174.700 0.136 0.000 1.028 67 T CA -0.379 61.810 62.100 0.148 0.000 1.059 67 T CB 0.932 69.891 68.868 0.151 0.000 0.991 67 T HN 0.391 nan 8.240 nan 0.000 0.531 68 I N 2.770 123.410 120.570 0.118 0.000 2.406 68 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 68 I C -2.325 173.843 176.117 0.084 0.000 0.999 68 I CA -2.931 58.420 61.300 0.085 0.000 1.124 68 I CB 2.230 40.267 38.000 0.061 0.000 1.289 68 I HN 0.467 nan 8.210 nan 0.000 0.441 69 P HA 0.085 nan 4.420 nan 0.000 0.272 69 P C -0.812 176.509 177.300 0.035 0.000 1.223 69 P CA -0.362 62.772 63.100 0.056 0.000 0.784 69 P CB 0.357 32.090 31.700 0.054 0.000 0.923 70 N N 1.297 120.008 118.700 0.019 0.000 2.395 70 N HA -0.059 4.681 4.740 -0.000 0.000 0.246 70 N C 0.298 175.815 175.510 0.012 0.000 1.246 70 N CA 0.486 53.541 53.050 0.008 0.000 0.879 70 N CB -0.159 38.323 38.487 -0.008 0.000 1.098 70 N HN 0.497 nan 8.380 nan 0.000 0.444 71 D N 0.485 120.892 120.400 0.012 0.000 2.533 71 D HA 0.011 4.651 4.640 -0.000 0.000 0.236 71 D C 1.053 177.359 176.300 0.009 0.000 1.137 71 D CA 1.334 55.341 54.000 0.012 0.000 0.867 71 D CB 0.330 41.138 40.800 0.012 0.000 1.170 71 D HN 0.741 nan 8.370 nan 0.000 0.474 72 G N 2.845 111.651 108.800 0.010 0.000 2.195 72 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 72 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 72 G C 0.510 175.414 174.900 0.007 0.000 0.984 72 G CA 0.402 45.506 45.100 0.007 0.000 0.633 72 G HN 0.636 nan 8.290 nan 0.000 0.525 73 T N 1.837 116.397 114.554 0.009 0.000 2.851 73 T HA 0.589 4.939 4.350 -0.000 0.000 0.298 73 T C 0.688 175.396 174.700 0.012 0.000 0.977 73 T CA 0.552 62.657 62.100 0.008 0.000 1.126 73 T CB 1.534 70.408 68.868 0.011 0.000 0.916 73 T HN 1.300 nan 8.240 nan 0.000 0.529 74 A N 2.379 125.203 122.820 0.008 0.000 2.409 74 A HA 0.591 4.911 4.320 -0.000 0.000 0.262 74 A C 1.444 179.036 177.584 0.014 0.000 1.113 74 A CA 0.129 52.171 52.037 0.009 0.000 0.790 74 A CB -0.486 18.516 19.000 0.004 0.000 1.046 74 A HN 1.480 nan 8.150 nan 0.000 0.496 75 G N 0.497 109.310 108.800 0.021 0.000 2.157 75 G HA2 0.137 4.097 3.960 -0.000 0.000 0.239 75 G HA3 0.137 4.097 3.960 -0.000 0.000 0.239 75 G C 0.910 175.840 174.900 0.051 0.000 0.982 75 G CA 1.018 46.135 45.100 0.027 0.000 0.650 75 G HN 2.704 nan 8.290 nan 0.000 0.527 76 N N -0.910 117.828 118.700 0.064 0.000 2.714 76 N HA -0.007 4.733 4.740 -0.000 0.000 0.253 76 N C -0.877 174.744 175.510 0.186 0.000 1.024 76 N CA 1.656 54.775 53.050 0.114 0.000 0.726 76 N CB -1.714 36.839 38.487 0.110 0.000 0.908 76 N HN 1.021 nan 8.380 nan 0.000 0.542 77 P HA 0.595 nan 4.420 nan 0.000 0.274 77 P C -0.314 177.074 177.300 0.147 0.000 1.237 77 P CA 0.382 63.499 63.100 0.029 0.000 0.793 77 P CB 0.288 31.968 31.700 -0.035 0.000 0.977 78 Y N -2.001 118.288 120.300 -0.018 0.000 2.662 78 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 78 Y C -1.895 173.996 175.900 -0.014 0.000 1.185 78 Y CA -1.386 56.719 58.100 0.007 0.000 1.074 78 Y CB 0.347 38.833 38.460 0.043 0.000 1.330 78 Y HN 0.116 nan 8.280 nan 0.000 0.458 79 L N 2.875 124.172 121.223 0.124 0.000 2.334 79 L HA 0.775 5.115 4.340 -0.000 0.000 0.273 79 L C -0.337 176.708 176.870 0.292 0.000 1.013 79 L CA -1.026 53.881 54.840 0.111 0.000 0.816 79 L CB 2.179 44.297 42.059 0.098 0.000 1.278 79 L HN 0.817 nan 8.230 nan 0.000 0.431 80 R N 1.637 122.252 120.500 0.191 0.000 2.604 80 R HA 0.836 5.176 4.340 -0.000 0.000 0.281 80 R C -1.902 174.249 176.300 -0.247 0.000 1.020 80 R CA -0.379 55.740 56.100 0.030 0.000 0.899 80 R CB 2.275 32.739 30.300 0.274 0.000 1.205 80 R HN 0.817 nan 8.270 nan 0.000 0.450 81 A N 3.325 125.732 122.820 -0.688 0.000 2.549 81 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 81 A C -1.507 175.781 177.584 -0.494 0.000 1.061 81 A CA -0.709 50.975 52.037 -0.589 0.000 0.690 81 A CB 2.296 20.871 19.000 -0.708 0.000 1.287 81 A HN 0.679 nan 8.150 nan 0.000 0.402 82 Q N 0.170 119.796 119.800 -0.290 0.000 2.416 82 Q HA 0.493 4.833 4.340 -0.000 0.000 0.279 82 Q C -0.889 175.003 176.000 -0.180 0.000 1.101 82 Q CA -1.026 54.592 55.803 -0.309 0.000 0.830 82 Q CB 1.313 29.823 28.738 -0.378 0.000 1.402 82 Q HN 0.847 nan 8.270 nan 0.000 0.445 83 H N -1.504 117.538 119.070 -0.047 0.000 2.713 83 H HA -0.135 4.421 4.556 -0.000 0.000 0.311 83 H C -0.818 174.512 175.328 0.003 0.000 1.175 83 H CA 0.262 56.302 56.048 -0.014 0.000 1.143 83 H CB -2.132 27.625 29.762 -0.008 0.000 1.434 83 H HN 0.172 nan 8.280 nan 0.000 0.418 84 V N 0.000 119.955 119.914 0.068 0.000 2.583 84 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 84 V C 1.061 177.212 176.094 0.093 0.000 1.051 84 V CA 0.416 62.767 62.300 0.086 0.000 1.010 84 V CB 1.380 33.269 31.823 0.109 0.000 0.988 84 V HN 0.568 nan 8.190 nan 0.000 0.478 85 K N 4.382 124.834 120.400 0.087 0.000 2.227 85 K HA 0.671 4.991 4.320 -0.000 0.000 0.280 85 K C -0.928 175.715 176.600 0.072 0.000 1.041 85 K CA -0.505 55.827 56.287 0.075 0.000 0.905 85 K CB 1.157 33.695 32.500 0.062 0.000 1.068 85 K HN 0.591 nan 8.250 nan 0.000 0.470 86 L N 2.579 123.846 121.223 0.073 0.000 2.317 86 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 86 L C -0.016 176.917 176.870 0.106 0.000 1.024 86 L CA -0.113 54.773 54.840 0.077 0.000 0.810 86 L CB 1.708 43.781 42.059 0.023 0.000 1.240 86 L HN 0.950 nan 8.230 nan 0.000 0.427 87 Q N 3.652 123.531 119.800 0.133 0.000 2.462 87 Q HA 0.581 4.921 4.340 -0.000 0.000 0.285 87 Q C -1.179 174.908 176.000 0.145 0.000 1.035 87 Q CA -1.177 54.706 55.803 0.133 0.000 0.799 87 Q CB 1.404 30.181 28.738 0.065 0.000 1.452 87 Q HN 0.420 nan 8.270 nan 0.000 0.404 88 R N 0.867 121.412 120.500 0.074 0.000 2.643 88 R HA 0.324 4.664 4.340 -0.000 0.000 0.270 88 R C -0.239 176.004 176.300 -0.096 0.000 1.061 88 R CA -0.130 55.892 56.100 -0.131 0.000 1.107 88 R CB 1.272 31.496 30.300 -0.125 0.000 0.999 88 R HN 0.710 nan 8.270 nan 0.000 0.460 89 S N -0.486 115.128 115.700 -0.145 0.000 2.608 89 S HA 0.163 4.633 4.470 -0.000 0.000 0.291 89 S C 1.195 175.764 174.600 -0.051 0.000 1.146 89 S CA -0.462 57.713 58.200 -0.042 0.000 1.043 89 S CB 1.066 64.287 63.200 0.034 0.000 1.037 89 S HN 0.645 nan 8.310 nan 0.000 0.520 90 T N 0.698 115.240 114.554 -0.019 0.000 3.088 90 T HA 0.201 4.551 4.350 -0.000 0.000 0.259 90 T C 0.416 175.091 174.700 -0.041 0.000 1.122 90 T CA 0.208 62.289 62.100 -0.031 0.000 1.095 90 T CB -0.090 68.763 68.868 -0.024 0.000 0.930 90 T HN 0.319 nan 8.240 nan 0.000 0.508 91 K N 3.199 123.578 120.400 -0.034 0.000 2.295 91 K HA 0.305 4.625 4.320 -0.000 0.000 0.270 91 K C 0.820 177.375 176.600 -0.076 0.000 1.011 91 K CA 0.060 56.297 56.287 -0.084 0.000 0.953 91 K CB 1.149 33.556 32.500 -0.155 0.000 0.956 91 K HN 0.553 nan 8.250 nan 0.000 0.477 95 D N 1.839 122.155 120.400 -0.139 0.000 2.144 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.199 95 D C 1.898 178.101 176.300 -0.162 0.000 0.984 95 D CA 1.144 55.045 54.000 -0.164 0.000 0.834 95 D CB 0.004 40.682 40.800 -0.203 0.000 0.955 95 D HN 0.461 nan 8.370 nan 0.000 0.465 96 L N 0.132 121.274 121.223 -0.135 0.000 2.477 96 L HA 0.049 4.389 4.340 -0.000 0.000 0.220 96 L C 2.186 179.086 176.870 0.050 0.000 1.106 96 L CA -0.112 54.734 54.840 0.010 0.000 0.851 96 L CB -0.046 42.074 42.059 0.102 0.000 0.994 96 L HN -0.005 nan 8.230 nan 0.000 0.462 97 L N 1.558 122.677 121.223 -0.172 0.000 2.042 97 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 97 L C -0.443 176.363 176.870 -0.107 0.000 1.076 97 L CA 2.177 56.854 54.840 -0.271 0.000 0.749 97 L CB -1.309 40.373 42.059 -0.628 0.000 0.893 97 L HN 0.068 nan 8.230 nan 0.000 0.432 98 P HA -0.231 nan 4.420 nan 0.000 0.216 98 P C 1.467 178.756 177.300 -0.019 0.000 1.153 98 P CA 1.482 64.558 63.100 -0.040 0.000 0.858 98 P CB 0.015 31.700 31.700 -0.026 0.000 0.789 99 Q N -1.715 118.086 119.800 0.001 0.000 2.123 99 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 99 Q C 1.939 177.848 176.000 -0.152 0.000 0.966 99 Q CA 1.575 57.325 55.803 -0.088 0.000 0.845 99 Q CB -1.128 27.516 28.738 -0.155 0.000 0.907 99 Q HN 0.221 nan 8.270 nan 0.000 0.439 100 Y N 0.060 120.219 120.300 -0.235 0.000 2.128 100 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 100 Y C 1.933 177.710 175.900 -0.205 0.000 1.154 100 Y CA 1.620 59.508 58.100 -0.354 0.000 1.149 100 Y CB -0.246 37.827 38.460 -0.644 0.000 0.976 100 Y HN 0.104 nan 8.280 nan 0.000 0.505 101 L N -0.671 120.585 121.223 0.054 0.000 2.131 101 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 101 L C 2.235 179.114 176.870 0.016 0.000 1.092 101 L CA 1.485 56.366 54.840 0.068 0.000 0.759 101 L CB -0.376 41.709 42.059 0.042 0.000 0.903 101 L HN 0.142 nan 8.230 nan 0.000 0.435 102 E N -0.379 119.803 120.200 -0.030 0.000 2.285 102 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 102 E C 1.795 178.352 176.600 -0.071 0.000 0.997 102 E CA 1.414 57.786 56.400 -0.045 0.000 0.845 102 E CB 0.198 29.864 29.700 -0.057 0.000 0.782 102 E HN 0.493 nan 8.360 nan 0.000 0.491 103 T N -4.045 110.441 114.554 -0.114 0.000 2.958 103 T HA 0.244 4.594 4.350 -0.000 0.000 0.256 103 T C 0.172 174.789 174.700 -0.138 0.000 0.983 103 T CA -0.263 61.743 62.100 -0.155 0.000 0.924 103 T CB 0.431 69.142 68.868 -0.262 0.000 1.136 103 T HN -0.121 nan 8.240 nan 0.000 0.506 104 V N 3.814 123.673 119.914 -0.092 0.000 2.326 104 V HA 0.457 4.577 4.120 -0.000 0.000 0.281 104 V C -2.684 173.463 176.094 0.088 0.000 1.015 104 V CA -2.233 60.057 62.300 -0.016 0.000 0.823 104 V CB 1.086 32.901 31.823 -0.014 0.000 1.009 104 V HN 0.177 nan 8.190 nan 0.000 0.436 105 P HA 0.149 nan 4.420 nan 0.000 0.265 105 P C 0.466 177.839 177.300 0.122 0.000 1.193 105 P CA 0.448 63.595 63.100 0.078 0.000 0.765 105 P CB 0.197 31.927 31.700 0.051 0.000 0.823 106 N N 0.220 118.988 118.700 0.114 0.000 2.800 106 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 106 N C 0.588 176.180 175.510 0.136 0.000 1.078 106 N CA 0.737 53.849 53.050 0.104 0.000 0.804 106 N CB -2.119 36.413 38.487 0.075 0.000 1.135 106 N HN 0.525 nan 8.380 nan 0.000 0.565 107 Y N 1.327 121.681 120.300 0.091 0.000 2.333 107 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 107 Y C 2.524 178.513 175.900 0.148 0.000 1.144 107 Y CA 2.363 60.542 58.100 0.132 0.000 1.228 107 Y CB -0.077 38.485 38.460 0.169 0.000 0.985 107 Y HN 0.238 nan 8.280 nan 0.000 0.542 108 Q N 0.340 120.218 119.800 0.131 0.000 2.152 108 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 108 Q C 1.885 177.918 176.000 0.055 0.000 0.985 108 Q CA 2.293 58.167 55.803 0.119 0.000 0.863 108 Q CB -0.213 28.591 28.738 0.109 0.000 0.904 108 Q HN 0.460 nan 8.270 nan 0.000 0.422 109 Q N -1.263 118.536 119.800 -0.002 0.000 2.230 109 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 109 Q C 1.993 177.937 176.000 -0.094 0.000 0.963 109 Q CA 1.078 56.864 55.803 -0.028 0.000 0.866 109 Q CB 0.030 28.762 28.738 -0.012 0.000 0.931 109 Q HN 0.258 nan 8.270 nan 0.000 0.452 110 V N -0.271 119.525 119.914 -0.198 0.000 2.270 110 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 110 V C 1.772 177.698 176.094 -0.279 0.000 1.043 110 V CA 1.635 63.762 62.300 -0.289 0.000 1.014 110 V CB -0.759 30.775 31.823 -0.482 0.000 0.645 110 V HN 0.608 nan 8.190 nan 0.000 0.447 111 W N 1.412 122.374 121.300 -0.562 0.000 2.318 111 W HA -0.243 4.417 4.660 -0.000 0.000 0.313 111 W C 2.102 178.528 176.519 -0.156 0.000 1.221 111 W CA 2.162 59.322 57.345 -0.308 0.000 1.266 111 W CB -0.239 29.108 29.460 -0.189 0.000 1.150 111 W HN 0.343 nan 8.180 nan 0.000 0.496 112 D N 0.330 120.638 120.400 -0.152 0.000 2.178 112 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 112 D C 2.267 178.425 176.300 -0.238 0.000 0.980 112 D CA 1.844 55.721 54.000 -0.204 0.000 0.842 112 D CB -0.646 40.124 40.800 -0.050 0.000 0.948 112 D HN 0.207 nan 8.370 nan 0.000 0.472 113 A N 0.563 123.265 122.820 -0.197 0.000 1.855 113 A HA 0.010 4.330 4.320 -0.000 0.000 0.213 113 A C 2.045 179.513 177.584 -0.193 0.000 1.195 113 A CA 1.302 53.243 52.037 -0.159 0.000 0.610 113 A CB -0.240 18.694 19.000 -0.109 0.000 0.837 113 A HN 0.365 nan 8.150 nan 0.000 0.444 114 I N -4.859 115.572 120.570 -0.233 0.000 4.310 114 I HA 0.431 4.601 4.170 -0.000 0.000 0.328 114 I C 1.521 177.465 176.117 -0.289 0.000 1.406 114 I CA 0.454 61.634 61.300 -0.199 0.000 1.174 114 I CB 0.081 38.023 38.000 -0.097 0.000 1.279 114 I HN 0.059 nan 8.210 nan 0.000 0.471 115 G N 2.109 110.560 108.800 -0.581 0.000 2.469 115 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 115 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 115 G C 1.702 176.229 174.900 -0.621 0.000 1.150 115 G CA 1.446 45.972 45.100 -0.956 0.000 0.763 115 G HN 0.590 nan 8.290 nan 0.000 0.561 116 S N 0.504 115.895 115.700 -0.514 0.000 2.469 116 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 116 S C 2.142 176.666 174.600 -0.126 0.000 0.998 116 S CA 1.946 59.992 58.200 -0.256 0.000 0.957 116 S CB -0.664 62.411 63.200 -0.209 0.000 0.764 116 S HN 0.558 nan 8.310 nan 0.000 0.514 117 T N -0.530 113.954 114.554 -0.116 0.000 3.107 117 T HA 0.382 4.732 4.350 -0.000 0.000 0.249 117 T C 0.469 175.174 174.700 0.008 0.000 1.096 117 T CA -0.441 61.633 62.100 -0.043 0.000 1.012 117 T CB -0.537 68.308 68.868 -0.038 0.000 0.977 117 T HN 0.342 nan 8.240 nan 0.000 0.527 118 L N 2.049 123.288 121.223 0.028 0.000 2.371 118 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 118 L C -0.392 176.512 176.870 0.057 0.000 1.124 118 L CA -0.930 53.963 54.840 0.088 0.000 0.816 118 L CB 1.336 43.488 42.059 0.156 0.000 1.129 118 L HN 0.007 nan 8.230 nan 0.000 0.448 119 V N 3.660 123.603 119.914 0.048 0.000 2.459 119 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 119 V C 0.079 176.068 176.094 -0.175 0.000 1.029 119 V CA -0.724 61.525 62.300 -0.085 0.000 0.874 119 V CB 1.988 33.747 31.823 -0.106 0.000 0.985 119 V HN 0.397 nan 8.190 nan 0.000 0.438 120 V N 5.299 125.053 119.914 -0.267 0.000 2.465 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 120 V C -0.440 175.308 176.094 -0.577 0.000 1.045 120 V CA -0.152 62.000 62.300 -0.247 0.000 0.938 120 V CB 1.020 32.800 31.823 -0.072 0.000 0.986 120 V HN 0.637 nan 8.190 nan 0.000 0.467 121 F N 2.018 121.759 119.950 -0.348 0.000 2.522 121 F HA 0.554 5.081 4.527 -0.000 0.000 0.324 121 F C 0.438 176.076 175.800 -0.269 0.000 1.077 121 F CA -0.772 56.970 58.000 -0.430 0.000 0.944 121 F CB 1.794 40.220 39.000 -0.957 0.000 1.175 121 F HN 0.424 nan 8.300 nan 0.000 0.468 122 E N 2.635 122.843 120.200 0.014 0.000 2.171 122 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 122 E C -1.277 175.329 176.600 0.009 0.000 0.916 122 E CA -0.685 55.658 56.400 -0.094 0.000 0.774 122 E CB 2.122 31.725 29.700 -0.163 0.000 1.128 122 E HN 0.421 nan 8.360 nan 0.000 0.403 123 L N 3.774 124.998 121.223 0.002 0.000 2.262 123 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 123 L C -0.160 176.707 176.870 -0.004 0.000 1.035 123 L CA -0.758 54.114 54.840 0.053 0.000 0.820 123 L CB 0.512 42.617 42.059 0.076 0.000 1.204 123 L HN 0.192 nan 8.230 nan 0.000 0.424 124 K N 5.393 125.801 120.400 0.014 0.000 2.234 124 K HA 0.522 4.842 4.320 -0.000 0.000 0.277 124 K C -0.522 176.097 176.600 0.031 0.000 1.038 124 K CA -0.411 55.867 56.287 -0.014 0.000 0.888 124 K CB 1.890 34.386 32.500 -0.008 0.000 1.091 124 K HN 0.486 nan 8.250 nan 0.000 0.467 125 L N 1.942 123.163 121.223 -0.003 0.000 2.334 125 L HA 0.291 4.630 4.340 -0.000 0.000 0.277 125 L C 1.362 178.330 176.870 0.163 0.000 1.075 125 L CA -0.278 54.613 54.840 0.085 0.000 0.804 125 L CB 1.210 43.304 42.059 0.059 0.000 1.174 125 L HN 0.624 nan 8.230 nan 0.000 0.438 126 T N -0.621 114.047 114.554 0.191 0.000 3.535 126 T HA 0.090 4.440 4.350 -0.000 0.000 0.223 126 T C -0.138 174.706 174.700 0.240 0.000 0.933 126 T CA 0.117 62.339 62.100 0.202 0.000 1.445 126 T CB 0.206 69.149 68.868 0.126 0.000 1.286 126 T HN 0.486 nan 8.240 nan 0.000 0.436 127 D N 1.059 121.554 120.400 0.158 0.000 2.175 127 D HA 0.586 5.226 4.640 -0.000 0.000 0.248 127 D C -1.080 175.307 176.300 0.145 0.000 1.047 127 D CA -0.391 53.684 54.000 0.125 0.000 0.883 127 D CB 1.738 42.582 40.800 0.074 0.000 1.180 127 D HN 0.046 nan 8.370 nan 0.000 0.438 128 L N 2.861 124.179 121.223 0.158 0.000 2.406 128 L HA 0.451 4.791 4.340 -0.000 0.000 0.272 128 L C -1.597 175.352 176.870 0.132 0.000 0.980 128 L CA -0.799 54.134 54.840 0.154 0.000 0.831 128 L CB 1.348 43.574 42.059 0.278 0.000 1.253 128 L HN 0.165 nan 8.230 nan 0.000 0.406 129 F N 5.721 125.649 119.950 -0.037 0.000 2.404 129 F HA 0.652 5.179 4.527 -0.000 0.000 0.345 129 F C -0.629 175.119 175.800 -0.087 0.000 1.110 129 F CA -0.345 57.624 58.000 -0.051 0.000 1.130 129 F CB 1.138 40.122 39.000 -0.026 0.000 1.129 129 F HN 0.205 nan 8.300 nan 0.000 0.500 130 V N 5.719 125.199 119.914 -0.723 0.000 2.407 130 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 130 V C -1.027 174.505 176.094 -0.937 0.000 1.018 130 V CA -0.749 61.171 62.300 -0.633 0.000 0.842 130 V CB 1.438 33.042 31.823 -0.366 0.000 0.996 130 V HN 0.640 nan 8.190 nan 0.000 0.426 131 D N 3.824 123.673 120.400 -0.918 0.000 2.462 131 D HA 0.525 5.165 4.640 -0.000 0.000 0.245 131 D C 0.661 176.650 176.300 -0.518 0.000 1.122 131 D CA -0.334 53.176 54.000 -0.817 0.000 0.864 131 D CB 2.198 42.355 40.800 -1.070 0.000 1.098 131 D HN 0.548 nan 8.370 nan 0.000 0.541 132 A N 2.655 125.280 122.820 -0.325 0.000 2.239 132 A HA 0.488 4.808 4.320 -0.000 0.000 0.209 132 A C 1.260 178.767 177.584 -0.129 0.000 1.171 132 A CA 0.973 52.889 52.037 -0.201 0.000 0.768 132 A CB -0.670 18.240 19.000 -0.151 0.000 0.790 132 A HN 0.981 nan 8.150 nan 0.000 0.478 133 G N -1.942 106.787 108.800 -0.117 0.000 2.610 133 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.304 133 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.304 133 G C -0.269 174.628 174.900 -0.005 0.000 1.309 133 G CA -0.611 44.476 45.100 -0.021 0.000 0.906 133 G HN 0.899 nan 8.290 nan 0.000 0.521 134 V N 1.539 121.464 119.914 0.018 0.000 2.583 134 V HA 0.304 4.424 4.120 -0.000 0.000 0.302 134 V C 2.111 178.205 176.094 0.000 0.000 1.033 134 V CA 2.403 64.712 62.300 0.016 0.000 1.194 134 V CB 0.053 31.888 31.823 0.020 0.000 0.879 134 V HN 2.862 nan 8.190 nan 0.000 0.482 135 G N 3.488 112.287 108.800 -0.001 0.000 2.184 135 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.264 135 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.264 135 G C 0.499 175.387 174.900 -0.019 0.000 0.975 135 G CA 0.050 45.145 45.100 -0.007 0.000 0.642 135 G HN 1.416 nan 8.290 nan 0.000 0.536 136 G N -0.652 108.130 108.800 -0.030 0.000 2.434 136 G HA2 0.591 4.551 3.960 -0.000 0.000 0.330 136 G HA3 0.591 4.551 3.960 -0.000 0.000 0.330 136 G C -0.186 174.673 174.900 -0.068 0.000 1.155 136 G CA 0.168 45.236 45.100 -0.053 0.000 0.917 136 G HN 0.479 nan 8.290 nan 0.000 0.493 137 E N -0.190 119.959 120.200 -0.085 0.000 2.415 137 E HA 0.235 4.585 4.350 -0.000 0.000 0.262 137 E C -0.528 175.971 176.600 -0.169 0.000 1.038 137 E CA 0.153 56.493 56.400 -0.101 0.000 0.921 137 E CB 0.415 30.057 29.700 -0.096 0.000 0.950 137 E HN 0.199 nan 8.360 nan 0.000 0.438 138 K N 2.537 122.839 120.400 -0.165 0.000 2.316 138 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 138 K C -1.091 175.370 176.600 -0.231 0.000 0.934 138 K CA -0.588 55.521 56.287 -0.297 0.000 0.802 138 K CB 1.940 34.352 32.500 -0.147 0.000 1.171 138 K HN 0.497 nan 8.250 nan 0.000 0.426 139 Q N -0.642 118.940 119.800 -0.364 0.000 2.534 139 Q HA 0.569 4.909 4.340 -0.000 0.000 0.290 139 Q C -1.251 174.669 176.000 -0.134 0.000 0.991 139 Q CA -1.082 54.623 55.803 -0.165 0.000 0.783 139 Q CB 1.722 30.375 28.738 -0.142 0.000 1.470 139 Q HN 0.382 nan 8.270 nan 0.000 0.406 140 T N 1.983 116.548 114.554 0.018 0.000 2.770 140 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 140 T C -0.355 174.316 174.700 -0.049 0.000 0.988 140 T CA -0.576 61.557 62.100 0.055 0.000 0.957 140 T CB 0.376 69.327 68.868 0.138 0.000 0.930 140 T HN 0.360 nan 8.240 nan 0.000 0.443 141 L N 2.985 124.146 121.223 -0.103 0.000 2.312 141 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 141 L C 0.485 177.166 176.870 -0.315 0.000 1.070 141 L CA -0.547 54.129 54.840 -0.273 0.000 0.805 141 L CB 1.043 42.863 42.059 -0.399 0.000 1.174 141 L HN 0.544 nan 8.230 nan 0.000 0.434 142 T N 2.669 117.001 114.554 -0.369 0.000 2.809 142 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 142 T C -0.371 174.142 174.700 -0.312 0.000 0.992 142 T CA -0.323 61.645 62.100 -0.220 0.000 0.957 142 T CB 0.621 69.439 68.868 -0.083 0.000 0.942 142 T HN 0.090 nan 8.240 nan 0.000 0.439 143 F N 0.000 119.980 119.950 0.050 0.000 2.286 143 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 143 F CA 0.000 58.032 58.000 0.053 0.000 1.383 143 F CB 0.000 39.041 39.000 0.069 0.000 1.145 143 F HN 0.000 nan 8.300 nan 0.000 0.574