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 1z72_1_B DATA FIRST_RESID 3 DATA SEQUENCE TQDYAFQPGL TVGELLKSSQ KDWQAAINHR FVKELFAGTI ENKVLKDYLI DATA SEQUENCE QDYHFFDAFL SXLGACVAHA DKLESKLRFA KQLGFLEADE DGYFQKAFKE DATA SEQUENCE LKVAENDYLE VTLHPVTKAF QDLXYSAVAS SDYAHLLVXL VIAEGLYLDW DATA SEQUENCE GSKDLALPEV YIHSEWINLH RGPFFAEWVQ FLVDELNRVG KXRXXLTELQ DATA SEQUENCE QRWNQAVALE LAFFDIGY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.656 174.700 -0.074 0.000 1.109 3 T CA 0.000 62.076 62.100 -0.039 0.000 1.349 3 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 4 Q N 2.661 122.405 119.800 -0.092 0.000 2.311 4 Q HA 0.447 4.783 4.340 -0.006 0.000 0.272 4 Q C -0.452 175.334 176.000 -0.355 0.000 1.012 4 Q CA 0.272 55.931 55.803 -0.241 0.000 0.891 4 Q CB 0.682 29.235 28.738 -0.308 0.000 1.201 4 Q HN 0.437 nan 8.270 nan 0.000 0.391 5 D N 2.486 122.649 120.400 -0.394 0.000 2.304 5 D HA 0.291 4.927 4.640 -0.006 0.000 0.247 5 D C -1.320 174.578 176.300 -0.670 0.000 1.089 5 D CA 0.152 53.942 54.000 -0.351 0.000 0.910 5 D CB 0.383 41.062 40.800 -0.203 0.000 1.199 5 D HN 0.495 nan 8.370 nan 0.000 0.426 6 Y N 0.474 120.603 120.300 -0.286 0.000 2.605 6 Y HA 0.494 5.042 4.550 -0.004 0.000 0.343 6 Y C 0.980 176.681 175.900 -0.333 0.000 1.036 6 Y CA -1.050 56.800 58.100 -0.416 0.000 1.065 6 Y CB 1.847 39.690 38.460 -1.028 0.000 1.288 6 Y HN 0.426 nan 8.280 nan 0.000 0.481 7 A N 0.916 123.721 122.820 -0.025 0.000 2.119 7 A HA 0.050 4.367 4.320 -0.006 0.000 0.217 7 A C 0.230 177.880 177.584 0.109 0.000 1.153 7 A CA 0.940 53.029 52.037 0.085 0.000 0.692 7 A CB -0.914 18.217 19.000 0.217 0.000 0.799 7 A HN 0.533 nan 8.150 nan 0.000 0.458 8 F N -3.041 116.993 119.950 0.140 0.000 2.572 8 F HA 0.724 5.250 4.527 -0.003 0.000 0.342 8 F C -0.161 175.668 175.800 0.047 0.000 1.064 8 F CA -1.584 56.450 58.000 0.056 0.000 1.008 8 F CB 0.775 39.782 39.000 0.012 0.000 1.303 8 F HN -0.240 nan 8.300 nan 0.000 0.492 9 Q N 1.505 121.426 119.800 0.201 0.000 2.430 9 Q HA 0.289 4.625 4.340 -0.006 0.000 0.245 9 Q C -2.104 173.983 176.000 0.145 0.000 1.021 9 Q CA -1.979 53.875 55.803 0.085 0.000 0.867 9 Q CB 1.373 30.142 28.738 0.053 0.000 1.210 9 Q HN 0.437 nan 8.270 nan 0.000 0.487 10 P HA -0.102 nan 4.420 nan 0.000 0.220 10 P C 0.581 177.876 177.300 -0.008 0.000 1.148 10 P CA 1.262 64.412 63.100 0.083 0.000 0.803 10 P CB 0.364 32.010 31.700 -0.089 0.000 0.782 11 G N -0.292 108.492 108.800 -0.026 0.000 2.601 11 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.261 11 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.261 11 G C 0.445 175.297 174.900 -0.079 0.000 1.289 11 G CA -0.092 44.978 45.100 -0.050 0.000 0.920 11 G HN 0.287 nan 8.290 nan 0.000 0.571 12 L N -0.158 121.013 121.223 -0.087 0.000 2.034 12 L HA 0.064 4.400 4.340 -0.006 0.000 0.203 12 L C 3.044 179.834 176.870 -0.133 0.000 1.074 12 L CA 3.314 58.096 54.840 -0.097 0.000 0.748 12 L CB -1.415 40.596 42.059 -0.081 0.000 0.905 12 L HN 0.799 nan 8.230 nan 0.000 0.439 13 T N -0.293 114.172 114.554 -0.148 0.000 2.809 13 T HA -0.077 4.269 4.350 -0.006 0.000 0.260 13 T C 2.044 176.578 174.700 -0.277 0.000 1.039 13 T CA 1.268 63.252 62.100 -0.192 0.000 1.141 13 T CB -0.130 68.632 68.868 -0.175 0.000 0.869 13 T HN 0.141 nan 8.240 nan 0.000 0.437 14 V N 1.574 121.333 119.914 -0.258 0.000 2.427 14 V HA -0.067 4.050 4.120 -0.006 0.000 0.248 14 V C 2.873 178.754 176.094 -0.356 0.000 1.051 14 V CA 1.862 63.959 62.300 -0.339 0.000 1.048 14 V CB -1.371 30.346 31.823 -0.175 0.000 0.666 14 V HN 0.587 nan 8.190 nan 0.000 0.456 15 G N -0.179 108.481 108.800 -0.235 0.000 2.440 15 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.218 15 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.218 15 G C 1.517 176.275 174.900 -0.236 0.000 1.154 15 G CA 1.209 46.183 45.100 -0.210 0.000 0.767 15 G HN 0.545 nan 8.290 nan 0.000 0.552 16 E N 0.340 120.392 120.200 -0.247 0.000 2.072 16 E HA 0.018 4.364 4.350 -0.006 0.000 0.190 16 E C 2.534 178.930 176.600 -0.341 0.000 0.982 16 E CA 0.552 56.810 56.400 -0.235 0.000 0.803 16 E CB -0.418 29.166 29.700 -0.193 0.000 0.755 16 E HN 0.430 nan 8.360 nan 0.000 0.453 17 L N 0.044 120.934 121.223 -0.556 0.000 2.083 17 L HA -0.168 4.168 4.340 -0.006 0.000 0.209 17 L C 2.461 178.788 176.870 -0.904 0.000 1.083 17 L CA 0.928 55.206 54.840 -0.938 0.000 0.752 17 L CB -0.412 40.674 42.059 -1.620 0.000 0.899 17 L HN 0.212 nan 8.230 nan 0.000 0.433 18 L N -0.431 120.406 121.223 -0.643 0.000 2.191 18 L HA -0.215 4.121 4.340 -0.006 0.000 0.212 18 L C 2.518 179.360 176.870 -0.047 0.000 1.103 18 L CA 1.120 55.830 54.840 -0.218 0.000 0.769 18 L CB -0.422 41.425 42.059 -0.354 0.000 0.908 18 L HN 0.216 nan 8.230 nan 0.000 0.438 19 K N -0.645 119.692 120.400 -0.106 0.000 2.211 19 K HA -0.108 4.208 4.320 -0.006 0.000 0.204 19 K C 1.862 178.481 176.600 0.032 0.000 1.047 19 K CA 1.399 57.669 56.287 -0.028 0.000 0.935 19 K CB -0.065 32.399 32.500 -0.060 0.000 0.728 19 K HN 0.184 nan 8.250 nan 0.000 0.452 20 S N -0.034 115.692 115.700 0.043 0.000 2.556 20 S HA 0.009 4.475 4.470 -0.006 0.000 0.216 20 S C 1.072 175.794 174.600 0.203 0.000 0.970 20 S CA 0.252 58.512 58.200 0.100 0.000 0.912 20 S CB 0.544 63.787 63.200 0.072 0.000 0.790 20 S HN 0.300 nan 8.310 nan 0.000 0.504 21 S N 0.119 115.995 115.700 0.294 0.000 2.749 21 S HA 0.253 4.720 4.470 -0.006 0.000 0.246 21 S C 1.061 175.901 174.600 0.400 0.000 1.023 21 S CA -0.504 57.936 58.200 0.400 0.000 1.012 21 S CB -0.013 63.568 63.200 0.635 0.000 0.942 21 S HN 0.266 nan 8.310 nan 0.000 0.531 22 Q N 1.966 121.941 119.800 0.292 0.000 2.084 22 Q HA -0.057 4.279 4.340 -0.006 0.000 0.202 22 Q C 1.733 177.904 176.000 0.286 0.000 0.978 22 Q CA 1.481 57.452 55.803 0.280 0.000 0.844 22 Q CB -0.219 28.620 28.738 0.169 0.000 0.898 22 Q HN 0.577 nan 8.270 nan 0.000 0.426 23 K N 0.482 121.015 120.400 0.221 0.000 2.026 23 K HA -0.164 4.153 4.320 -0.006 0.000 0.208 23 K C 1.653 178.390 176.600 0.230 0.000 1.048 23 K CA 1.480 57.880 56.287 0.189 0.000 0.929 23 K CB -0.027 32.558 32.500 0.142 0.000 0.713 23 K HN 0.169 nan 8.250 nan 0.000 0.439 24 D N -0.084 120.470 120.400 0.257 0.000 2.144 24 D HA -0.182 4.454 4.640 -0.006 0.000 0.200 24 D C 1.488 177.982 176.300 0.323 0.000 0.978 24 D CA 0.600 54.752 54.000 0.253 0.000 0.833 24 D CB -0.221 40.712 40.800 0.223 0.000 0.961 24 D HN 0.317 nan 8.370 nan 0.000 0.470 25 W N 1.544 122.978 121.300 0.223 0.000 2.355 25 W HA -0.163 4.494 4.660 -0.005 0.000 0.309 25 W C 1.773 178.445 176.519 0.254 0.000 1.206 25 W CA 1.051 58.559 57.345 0.273 0.000 1.284 25 W CB -0.106 29.565 29.460 0.351 0.000 1.145 25 W HN -0.017 nan 8.180 nan 0.000 0.502 26 Q N 0.224 120.334 119.800 0.518 0.000 2.124 26 Q HA -0.122 4.214 4.340 -0.006 0.000 0.202 26 Q C 2.374 178.517 176.000 0.237 0.000 0.977 26 Q CA 1.906 57.915 55.803 0.343 0.000 0.850 26 Q CB -1.162 27.713 28.738 0.228 0.000 0.901 26 Q HN 0.348 nan 8.270 nan 0.000 0.429 27 A N 0.945 123.897 122.820 0.221 0.000 1.933 27 A HA -0.056 4.260 4.320 -0.006 0.000 0.218 27 A C 2.305 180.030 177.584 0.234 0.000 1.175 27 A CA 1.780 53.927 52.037 0.183 0.000 0.628 27 A CB -0.553 18.550 19.000 0.171 0.000 0.814 27 A HN 0.353 nan 8.150 nan 0.000 0.444 28 A N 0.728 123.705 122.820 0.261 0.000 1.873 28 A HA -0.061 4.256 4.320 -0.006 0.000 0.215 28 A C 2.099 179.854 177.584 0.285 0.000 1.186 28 A CA 1.457 53.695 52.037 0.336 0.000 0.616 28 A CB -0.755 18.385 19.000 0.233 0.000 0.823 28 A HN 0.988 nan 8.150 nan 0.000 0.442 29 I N -3.403 117.304 120.570 0.228 0.000 2.830 29 I HA -0.017 4.150 4.170 -0.006 0.000 0.263 29 I C 0.769 176.967 176.117 0.134 0.000 1.230 29 I CA 1.684 63.127 61.300 0.238 0.000 1.480 29 I CB -0.418 37.773 38.000 0.318 0.000 1.095 29 I HN 0.191 nan 8.210 nan 0.000 0.455 30 N N -0.081 118.681 118.700 0.104 0.000 2.238 30 N HA 0.092 4.828 4.740 -0.006 0.000 0.222 30 N C 0.239 175.740 175.510 -0.015 0.000 1.133 30 N CA -0.221 52.848 53.050 0.032 0.000 0.854 30 N CB 0.024 38.533 38.487 0.036 0.000 1.041 30 N HN 0.352 nan 8.380 nan 0.000 0.510 31 H N 1.483 120.469 119.070 -0.139 0.000 2.771 31 H HA 0.064 4.616 4.556 -0.006 0.000 0.364 31 H C 1.328 176.523 175.328 -0.222 0.000 1.133 31 H CA 0.611 56.554 56.048 -0.175 0.000 1.423 31 H CB 0.918 30.525 29.762 -0.258 0.000 1.425 31 H HN 0.091 nan 8.280 nan 0.000 0.606 32 R N 3.172 123.450 120.500 -0.371 0.000 2.133 32 R HA -0.226 4.110 4.340 -0.006 0.000 0.247 32 R C 1.938 178.225 176.300 -0.021 0.000 1.151 32 R CA 1.967 57.926 56.100 -0.234 0.000 0.971 32 R CB -0.402 29.622 30.300 -0.461 0.000 0.866 32 R HN 0.650 nan 8.270 nan 0.000 0.447 33 F N 0.638 120.655 119.950 0.112 0.000 2.095 33 F HA -0.239 4.284 4.527 -0.007 0.000 0.298 33 F C 1.991 177.520 175.800 -0.453 0.000 1.104 33 F CA 1.809 59.728 58.000 -0.135 0.000 1.232 33 F CB -0.299 38.448 39.000 -0.422 0.000 0.987 33 F HN -0.163 nan 8.300 nan 0.000 0.475 34 V N 0.689 120.337 119.914 -0.443 0.000 2.358 34 V HA -0.300 3.816 4.120 -0.006 0.000 0.246 34 V C 2.328 178.325 176.094 -0.161 0.000 1.047 34 V CA 2.260 64.279 62.300 -0.469 0.000 1.035 34 V CB -0.708 30.850 31.823 -0.442 0.000 0.658 34 V HN 0.290 nan 8.190 nan 0.000 0.452 35 K N -0.065 120.252 120.400 -0.138 0.000 2.057 35 K HA -0.198 4.118 4.320 -0.006 0.000 0.207 35 K C 2.132 178.670 176.600 -0.103 0.000 1.049 35 K CA 1.794 58.034 56.287 -0.078 0.000 0.931 35 K CB -0.197 32.241 32.500 -0.103 0.000 0.714 35 K HN 0.562 nan 8.250 nan 0.000 0.440 36 E N 0.652 120.734 120.200 -0.196 0.000 2.152 36 E HA -0.153 4.193 4.350 -0.006 0.000 0.192 36 E C 1.976 178.353 176.600 -0.371 0.000 0.983 36 E CA 0.468 56.727 56.400 -0.235 0.000 0.818 36 E CB 0.005 29.585 29.700 -0.200 0.000 0.758 36 E HN 0.098 nan 8.360 nan 0.000 0.467 37 L N 0.187 121.095 121.223 -0.525 0.000 1.994 37 L HA -0.138 4.199 4.340 -0.006 0.000 0.208 37 L C 1.969 178.619 176.870 -0.367 0.000 1.071 37 L CA 1.643 56.119 54.840 -0.607 0.000 0.745 37 L CB -0.409 41.187 42.059 -0.772 0.000 0.892 37 L HN 0.018 nan 8.230 nan 0.000 0.431 38 F N -0.289 119.525 119.950 -0.227 0.000 2.161 38 F HA -0.222 4.303 4.527 -0.004 0.000 0.300 38 F C 2.454 178.189 175.800 -0.109 0.000 1.089 38 F CA 1.401 59.337 58.000 -0.106 0.000 1.282 38 F CB -0.660 38.304 39.000 -0.060 0.000 1.010 38 F HN 0.210 nan 8.300 nan 0.000 0.485 39 A N -0.427 122.413 122.820 0.035 0.000 2.015 39 A HA 0.189 4.505 4.320 -0.006 0.000 0.219 39 A C 2.093 179.647 177.584 -0.050 0.000 1.163 39 A CA 1.288 53.319 52.037 -0.010 0.000 0.646 39 A CB -1.236 17.736 19.000 -0.046 0.000 0.806 39 A HN 0.683 nan 8.150 nan 0.000 0.448 40 G N -1.848 106.851 108.800 -0.168 0.000 2.143 40 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.249 40 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.249 40 G C 0.842 175.624 174.900 -0.198 0.000 0.981 40 G CA 1.430 46.412 45.100 -0.196 0.000 0.665 40 G HN 1.365 nan 8.290 nan 0.000 0.528 41 T N -1.784 112.645 114.554 -0.208 0.000 3.060 41 T HA 0.479 4.825 4.350 -0.006 0.000 0.249 41 T C 1.357 175.967 174.700 -0.151 0.000 1.079 41 T CA 0.374 62.401 62.100 -0.122 0.000 1.013 41 T CB 0.547 69.367 68.868 -0.081 0.000 0.975 41 T HN 0.797 nan 8.240 nan 0.000 0.518 42 I N 2.422 122.816 120.570 -0.293 0.000 2.775 42 I HA 0.046 4.212 4.170 -0.006 0.000 0.290 42 I C 0.209 176.248 176.117 -0.130 0.000 1.203 42 I CA -0.164 60.983 61.300 -0.255 0.000 1.433 42 I CB 0.588 38.309 38.000 -0.464 0.000 1.354 42 I HN 0.269 nan 8.210 nan 0.000 0.579 43 E N 6.052 126.211 120.200 -0.068 0.000 2.392 43 E HA -0.025 4.321 4.350 -0.006 0.000 0.264 43 E C 0.606 177.199 176.600 -0.011 0.000 1.024 43 E CA -0.357 56.031 56.400 -0.021 0.000 0.903 43 E CB 0.540 30.237 29.700 -0.005 0.000 0.963 43 E HN 0.612 nan 8.360 nan 0.000 0.432 44 N N 2.519 121.234 118.700 0.025 0.000 2.094 44 N HA -0.207 4.529 4.740 -0.006 0.000 0.191 44 N C 1.486 177.014 175.510 0.029 0.000 1.023 44 N CA 1.213 54.286 53.050 0.038 0.000 0.857 44 N CB -0.080 38.429 38.487 0.038 0.000 1.013 44 N HN 0.417 nan 8.380 nan 0.000 0.426 45 K N 0.793 121.204 120.400 0.018 0.000 2.063 45 K HA -0.078 4.238 4.320 -0.006 0.000 0.208 45 K C 1.794 178.395 176.600 0.002 0.000 1.048 45 K CA 0.967 57.265 56.287 0.019 0.000 0.928 45 K CB 0.015 32.523 32.500 0.014 0.000 0.713 45 K HN -0.070 nan 8.250 nan 0.000 0.442 46 V N 1.451 121.332 119.914 -0.056 0.000 2.261 46 V HA -0.248 3.868 4.120 -0.006 0.000 0.246 46 V C 2.289 178.373 176.094 -0.016 0.000 1.047 46 V CA 1.557 63.767 62.300 -0.150 0.000 1.015 46 V CB -0.457 31.141 31.823 -0.374 0.000 0.642 46 V HN 0.354 nan 8.190 nan 0.000 0.446 47 L N 0.427 121.653 121.223 0.006 0.000 2.046 47 L HA -0.175 4.161 4.340 -0.006 0.000 0.208 47 L C 2.437 179.414 176.870 0.179 0.000 1.077 47 L CA 2.206 57.109 54.840 0.106 0.000 0.747 47 L CB -0.835 41.242 42.059 0.029 0.000 0.896 47 L HN 0.292 nan 8.230 nan 0.000 0.432 48 K N -0.751 119.725 120.400 0.127 0.000 2.009 48 K HA -0.223 4.093 4.320 -0.006 0.000 0.210 48 K C 1.757 178.478 176.600 0.203 0.000 1.049 48 K CA 2.002 58.390 56.287 0.167 0.000 0.929 48 K CB -0.205 32.372 32.500 0.127 0.000 0.714 48 K HN 0.354 nan 8.250 nan 0.000 0.440 49 D N -0.454 120.034 120.400 0.146 0.000 2.117 49 D HA -0.175 4.461 4.640 -0.006 0.000 0.197 49 D C 1.693 178.082 176.300 0.148 0.000 0.987 49 D CA 1.000 55.072 54.000 0.121 0.000 0.829 49 D CB -0.366 40.470 40.800 0.060 0.000 0.961 49 D HN 0.343 nan 8.370 nan 0.000 0.460 50 Y N 1.282 121.612 120.300 0.050 0.000 2.145 50 Y HA -0.164 4.382 4.550 -0.006 0.000 0.286 50 Y C 2.130 178.145 175.900 0.192 0.000 1.145 50 Y CA 1.424 59.566 58.100 0.070 0.000 1.148 50 Y CB -0.333 38.181 38.460 0.091 0.000 0.981 50 Y HN -0.091 nan 8.280 nan 0.000 0.507 51 L N -0.307 121.094 121.223 0.297 0.000 2.093 51 L HA -0.199 4.137 4.340 -0.006 0.000 0.208 51 L C 2.430 179.580 176.870 0.467 0.000 1.085 51 L CA 1.216 56.206 54.840 0.250 0.000 0.755 51 L CB -0.501 41.622 42.059 0.106 0.000 0.904 51 L HN 0.318 nan 8.230 nan 0.000 0.435 52 I N -0.611 120.238 120.570 0.465 0.000 2.163 52 I HA -0.304 3.863 4.170 -0.006 0.000 0.243 52 I C 2.709 179.084 176.117 0.429 0.000 1.085 52 I CA 1.180 62.735 61.300 0.426 0.000 1.347 52 I CB -0.291 37.853 38.000 0.240 0.000 1.044 52 I HN 0.357 nan 8.210 nan 0.000 0.408 53 Q N 0.005 119.973 119.800 0.281 0.000 2.119 53 Q HA -0.243 4.094 4.340 -0.006 0.000 0.201 53 Q C 1.736 178.034 176.000 0.496 0.000 0.972 53 Q CA 1.616 57.598 55.803 0.298 0.000 0.847 53 Q CB -0.547 28.189 28.738 -0.003 0.000 0.903 53 Q HN 0.486 nan 8.270 nan 0.000 0.433 54 D N -0.574 120.038 120.400 0.353 0.000 2.219 54 D HA -0.156 4.480 4.640 -0.006 0.000 0.205 54 D C 1.489 177.983 176.300 0.322 0.000 0.970 54 D CA 0.457 54.594 54.000 0.229 0.000 0.851 54 D CB -0.003 40.708 40.800 -0.147 0.000 0.943 54 D HN 0.158 nan 8.370 nan 0.000 0.488 55 Y N 0.252 120.585 120.300 0.056 0.000 2.293 55 Y HA -0.125 4.421 4.550 -0.007 0.000 0.291 55 Y C 2.029 177.861 175.900 -0.112 0.000 1.137 55 Y CA 1.463 59.360 58.100 -0.338 0.000 1.202 55 Y CB -0.201 38.086 38.460 -0.287 0.000 0.990 55 Y HN 0.242 nan 8.280 nan 0.000 0.537 56 H N -2.144 117.048 119.070 0.204 0.000 2.403 56 H HA -0.144 4.408 4.556 -0.007 0.000 0.298 56 H C 2.110 177.532 175.328 0.158 0.000 1.059 56 H CA 1.450 57.586 56.048 0.146 0.000 1.363 56 H CB -0.685 29.189 29.762 0.188 0.000 1.410 56 H HN 0.419 nan 8.280 nan 0.000 0.528 57 F N 1.179 121.222 119.950 0.156 0.000 2.095 57 F HA -0.278 4.245 4.527 -0.006 0.000 0.298 57 F C 2.462 178.269 175.800 0.011 0.000 1.104 57 F CA 1.143 59.135 58.000 -0.013 0.000 1.232 57 F CB -0.482 38.368 39.000 -0.249 0.000 0.987 57 F HN -0.027 nan 8.300 nan 0.000 0.475 58 F N 1.504 121.528 119.950 0.124 0.000 2.126 58 F HA -0.229 4.294 4.527 -0.007 0.000 0.299 58 F C 2.282 178.037 175.800 -0.075 0.000 1.096 58 F CA 2.138 60.174 58.000 0.060 0.000 1.255 58 F CB -1.012 37.952 39.000 -0.060 0.000 0.997 58 F HN 0.124 nan 8.300 nan 0.000 0.479 59 D N 0.260 120.510 120.400 -0.250 0.000 2.092 59 D HA -0.205 4.432 4.640 -0.006 0.000 0.193 59 D C 2.190 178.353 176.300 -0.228 0.000 0.994 59 D CA 1.768 55.581 54.000 -0.311 0.000 0.828 59 D CB -0.522 40.141 40.800 -0.228 0.000 0.963 59 D HN 0.318 nan 8.370 nan 0.000 0.450 60 A N -0.849 121.828 122.820 -0.239 0.000 1.968 60 A HA -0.043 4.273 4.320 -0.006 0.000 0.217 60 A C 2.208 179.509 177.584 -0.472 0.000 1.169 60 A CA 0.935 52.693 52.037 -0.465 0.000 0.638 60 A CB -1.037 17.555 19.000 -0.680 0.000 0.812 60 A HN 0.382 nan 8.150 nan 0.000 0.446 61 F N 0.735 120.341 119.950 -0.574 0.000 2.102 61 F HA -0.141 4.382 4.527 -0.007 0.000 0.298 61 F C 1.896 177.541 175.800 -0.258 0.000 1.105 61 F CA 1.698 59.436 58.000 -0.437 0.000 1.239 61 F CB -0.282 38.538 39.000 -0.301 0.000 0.991 61 F HN 0.144 nan 8.300 nan 0.000 0.474 62 L N -0.375 120.705 121.223 -0.238 0.000 2.013 62 L HA -0.239 4.097 4.340 -0.006 0.000 0.212 62 L C 1.722 178.452 176.870 -0.233 0.000 1.073 62 L CA 0.882 55.559 54.840 -0.272 0.000 0.753 62 L CB -1.166 40.675 42.059 -0.363 0.000 0.890 62 L HN 0.021 nan 8.230 nan 0.000 0.432 66 G N 0.581 109.312 108.800 -0.116 0.000 2.418 66 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.217 66 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.217 66 G C 1.551 176.358 174.900 -0.155 0.000 1.158 66 G CA 1.191 46.227 45.100 -0.107 0.000 0.771 66 G HN 0.405 nan 8.290 nan 0.000 0.545 67 A N -0.223 122.519 122.820 -0.131 0.000 1.972 67 A HA -0.043 4.273 4.320 -0.006 0.000 0.219 67 A C 2.535 180.030 177.584 -0.148 0.000 1.169 67 A CA 1.697 53.685 52.037 -0.082 0.000 0.635 67 A CB -0.841 18.189 19.000 0.050 0.000 0.810 67 A HN 0.424 nan 8.150 nan 0.000 0.446 68 C N -1.295 117.826 119.300 -0.297 0.000 2.446 68 C HA -0.044 4.413 4.460 -0.006 0.000 0.277 68 C C 2.702 177.348 174.990 -0.573 0.000 1.275 68 C CA 0.967 59.651 59.018 -0.557 0.000 1.727 68 C CB -1.159 25.807 27.740 -1.289 0.000 2.010 68 C HN 0.479 nan 8.230 nan 0.000 0.486 69 V N 1.597 121.269 119.914 -0.403 0.000 2.407 69 V HA -0.219 3.897 4.120 -0.006 0.000 0.248 69 V C 2.694 178.634 176.094 -0.257 0.000 1.055 69 V CA 2.218 64.389 62.300 -0.214 0.000 1.049 69 V CB -1.299 30.474 31.823 -0.085 0.000 0.662 69 V HN 0.601 nan 8.190 nan 0.000 0.455 70 A N -1.084 121.528 122.820 -0.347 0.000 1.930 70 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 70 A C 1.987 179.217 177.584 -0.590 0.000 1.175 70 A CA 1.744 53.471 52.037 -0.517 0.000 0.627 70 A CB -0.457 18.095 19.000 -0.747 0.000 0.815 70 A HN 0.698 nan 8.150 nan 0.000 0.443 71 H N -1.630 117.317 119.070 -0.204 0.000 2.893 71 H HA 0.463 5.015 4.556 -0.006 0.000 0.270 71 H C 0.934 176.049 175.328 -0.354 0.000 1.095 71 H CA 0.063 55.993 56.048 -0.197 0.000 1.186 71 H CB -0.352 29.343 29.762 -0.111 0.000 1.562 71 H HN 0.495 nan 8.280 nan 0.000 0.536 72 A N 1.948 124.450 122.820 -0.530 0.000 2.466 72 A HA 0.023 4.340 4.320 -0.006 0.000 0.238 72 A C 1.157 178.521 177.584 -0.367 0.000 1.074 72 A CA 0.310 51.801 52.037 -0.910 0.000 0.774 72 A CB 0.350 18.828 19.000 -0.869 0.000 1.015 72 A HN 0.372 nan 8.150 nan 0.000 0.498 73 D N 0.000 120.252 120.400 -0.248 0.000 2.349 73 D HA 0.063 4.699 4.640 -0.006 0.000 0.214 73 D C -0.237 176.053 176.300 -0.016 0.000 1.063 73 D CA 0.438 54.401 54.000 -0.061 0.000 0.847 73 D CB 0.273 41.084 40.800 0.019 0.000 0.933 73 D HN 0.261 nan 8.370 nan 0.000 0.513 74 K N 0.845 121.240 120.400 -0.007 0.000 2.426 74 K HA 0.183 4.500 4.320 -0.006 0.000 0.254 74 K C 0.557 177.188 176.600 0.051 0.000 0.936 74 K CA -0.813 55.501 56.287 0.046 0.000 0.801 74 K CB 2.856 35.416 32.500 0.101 0.000 1.139 74 K HN -0.097 nan 8.250 nan 0.000 0.424 75 L N 2.982 124.230 121.223 0.042 0.000 2.042 75 L HA -0.169 4.167 4.340 -0.006 0.000 0.210 75 L C 2.105 179.018 176.870 0.073 0.000 1.076 75 L CA 2.100 56.966 54.840 0.043 0.000 0.749 75 L CB -0.299 41.777 42.059 0.029 0.000 0.893 75 L HN 0.863 nan 8.230 nan 0.000 0.432 76 E N -1.085 119.166 120.200 0.085 0.000 2.118 76 E HA -0.217 4.130 4.350 -0.006 0.000 0.195 76 E C 2.010 178.701 176.600 0.151 0.000 0.992 76 E CA 1.468 57.925 56.400 0.095 0.000 0.804 76 E CB -0.032 29.727 29.700 0.098 0.000 0.741 76 E HN 0.635 nan 8.360 nan 0.000 0.458 77 S N 0.492 116.344 115.700 0.253 0.000 2.368 77 S HA -0.106 4.360 4.470 -0.006 0.000 0.224 77 S C 1.738 176.623 174.600 0.475 0.000 1.029 77 S CA 1.075 59.564 58.200 0.481 0.000 0.988 77 S CB -0.113 63.407 63.200 0.534 0.000 0.838 77 S HN 0.243 nan 8.310 nan 0.000 0.462 78 K N 1.102 121.662 120.400 0.267 0.000 2.074 78 K HA -0.070 4.246 4.320 -0.006 0.000 0.209 78 K C 1.997 178.718 176.600 0.202 0.000 1.048 78 K CA 1.150 57.563 56.287 0.211 0.000 0.926 78 K CB -0.468 32.069 32.500 0.062 0.000 0.713 78 K HN 0.280 nan 8.250 nan 0.000 0.444 79 L N 0.429 121.725 121.223 0.121 0.000 2.083 79 L HA -0.184 4.153 4.340 -0.006 0.000 0.209 79 L C 2.619 179.505 176.870 0.027 0.000 1.083 79 L CA 0.988 55.866 54.840 0.063 0.000 0.752 79 L CB -0.270 41.808 42.059 0.031 0.000 0.899 79 L HN 0.089 nan 8.230 nan 0.000 0.433 80 R N -0.051 120.425 120.500 -0.040 0.000 2.092 80 R HA -0.139 4.197 4.340 -0.006 0.000 0.231 80 R C 2.043 178.254 176.300 -0.149 0.000 1.119 80 R CA 1.576 57.519 56.100 -0.262 0.000 0.970 80 R CB -0.620 29.167 30.300 -0.855 0.000 0.864 80 R HN 0.140 nan 8.270 nan 0.000 0.440 81 F N 0.165 120.189 119.950 0.123 0.000 2.134 81 F HA -0.041 4.482 4.527 -0.007 0.000 0.299 81 F C 2.364 178.192 175.800 0.047 0.000 1.097 81 F CA 1.420 59.538 58.000 0.195 0.000 1.264 81 F CB -0.750 38.392 39.000 0.237 0.000 1.001 81 F HN 0.164 nan 8.300 nan 0.000 0.479 82 A N -0.167 122.773 122.820 0.201 0.000 1.908 82 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 82 A C 2.243 179.862 177.584 0.058 0.000 1.181 82 A CA 1.991 54.090 52.037 0.105 0.000 0.627 82 A CB -0.789 18.256 19.000 0.074 0.000 0.818 82 A HN 0.362 nan 8.150 nan 0.000 0.445 83 K N -1.050 119.363 120.400 0.021 0.000 2.097 83 K HA -0.230 4.086 4.320 -0.006 0.000 0.206 83 K C 2.254 178.866 176.600 0.021 0.000 1.049 83 K CA 1.732 58.030 56.287 0.018 0.000 0.933 83 K CB -0.124 32.373 32.500 -0.005 0.000 0.717 83 K HN 0.429 nan 8.250 nan 0.000 0.442 84 Q N 0.803 120.525 119.800 -0.129 0.000 2.119 84 Q HA -0.034 4.302 4.340 -0.006 0.000 0.201 84 Q C 1.925 177.949 176.000 0.041 0.000 0.972 84 Q CA 1.259 56.917 55.803 -0.241 0.000 0.847 84 Q CB -0.058 28.059 28.738 -1.036 0.000 0.903 84 Q HN 0.351 nan 8.270 nan 0.000 0.433 85 L N -0.913 120.344 121.223 0.057 0.000 2.046 85 L HA -0.128 4.208 4.340 -0.006 0.000 0.208 85 L C 2.202 179.138 176.870 0.110 0.000 1.077 85 L CA 1.258 56.157 54.840 0.098 0.000 0.747 85 L CB -0.776 41.330 42.059 0.077 0.000 0.896 85 L HN 0.420 nan 8.230 nan 0.000 0.432 86 G N -0.440 108.422 108.800 0.104 0.000 2.418 86 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.217 86 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.217 86 G C 1.476 176.451 174.900 0.126 0.000 1.158 86 G CA 0.713 45.872 45.100 0.098 0.000 0.771 86 G HN 0.361 nan 8.290 nan 0.000 0.545 87 F N 1.252 121.218 119.950 0.026 0.000 2.134 87 F HA 0.014 4.537 4.527 -0.006 0.000 0.299 87 F C 2.334 178.185 175.800 0.085 0.000 1.097 87 F CA 1.256 59.270 58.000 0.022 0.000 1.264 87 F CB -0.240 38.791 39.000 0.052 0.000 1.001 87 F HN 0.059 nan 8.300 nan 0.000 0.479 88 L N 0.213 121.444 121.223 0.014 0.000 2.093 88 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 88 L C 2.648 179.601 176.870 0.137 0.000 1.085 88 L CA 1.583 56.448 54.840 0.043 0.000 0.755 88 L CB -0.857 41.424 42.059 0.370 0.000 0.904 88 L HN 0.214 nan 8.230 nan 0.000 0.435 89 E N 0.612 120.890 120.200 0.131 0.000 2.150 89 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 89 E C 1.963 178.615 176.600 0.086 0.000 0.985 89 E CA 1.396 57.886 56.400 0.151 0.000 0.814 89 E CB 0.217 29.979 29.700 0.103 0.000 0.752 89 E HN 0.454 nan 8.360 nan 0.000 0.466 90 A N 1.105 123.922 122.820 -0.006 0.000 1.843 90 A HA -0.089 4.227 4.320 -0.006 0.000 0.213 90 A C 1.905 179.436 177.584 -0.088 0.000 1.239 90 A CA 1.441 53.458 52.037 -0.033 0.000 0.606 90 A CB -0.432 18.544 19.000 -0.039 0.000 0.903 90 A HN 0.133 nan 8.150 nan 0.000 0.455 91 D N -1.110 119.125 120.400 -0.275 0.000 2.183 91 D HA -0.014 4.622 4.640 -0.006 0.000 0.205 91 D C 1.887 178.046 176.300 -0.236 0.000 0.962 91 D CA 1.375 55.193 54.000 -0.303 0.000 0.849 91 D CB -0.090 40.394 40.800 -0.527 0.000 0.978 91 D HN 0.662 nan 8.370 nan 0.000 0.488 92 E N 0.350 120.377 120.200 -0.289 0.000 2.060 92 E HA -0.129 4.218 4.350 -0.006 0.000 0.189 92 E C 1.404 178.052 176.600 0.080 0.000 0.974 92 E CA 0.760 57.091 56.400 -0.116 0.000 0.808 92 E CB 0.137 29.784 29.700 -0.088 0.000 0.768 92 E HN -0.021 nan 8.360 nan 0.000 0.453 93 D N -0.518 119.993 120.400 0.185 0.000 2.144 93 D HA -0.099 4.537 4.640 -0.006 0.000 0.199 93 D C 1.853 178.269 176.300 0.194 0.000 0.984 93 D CA 1.511 55.702 54.000 0.318 0.000 0.834 93 D CB -0.417 40.637 40.800 0.424 0.000 0.955 93 D HN 0.295 nan 8.370 nan 0.000 0.465 94 G N -0.782 108.085 108.800 0.111 0.000 2.440 94 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.218 94 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.218 94 G C 1.545 176.478 174.900 0.054 0.000 1.154 94 G CA 1.064 46.204 45.100 0.066 0.000 0.767 94 G HN 0.430 nan 8.290 nan 0.000 0.552 95 Y N 0.714 120.991 120.300 -0.038 0.000 2.114 95 Y HA -0.096 4.451 4.550 -0.006 0.000 0.284 95 Y C 2.437 178.195 175.900 -0.237 0.000 1.143 95 Y CA 1.606 59.659 58.100 -0.079 0.000 1.135 95 Y CB -0.480 37.868 38.460 -0.186 0.000 0.980 95 Y HN 0.148 nan 8.280 nan 0.000 0.499 96 F N 0.851 120.546 119.950 -0.426 0.000 2.091 96 F HA -0.304 4.219 4.527 -0.006 0.000 0.299 96 F C 2.557 177.802 175.800 -0.924 0.000 1.103 96 F CA 2.037 59.491 58.000 -0.909 0.000 1.228 96 F CB -0.758 37.794 39.000 -0.748 0.000 0.984 96 F HN 0.152 nan 8.300 nan 0.000 0.477 97 Q N 0.465 120.107 119.800 -0.264 0.000 2.084 97 Q HA -0.189 4.147 4.340 -0.006 0.000 0.202 97 Q C 2.161 178.054 176.000 -0.177 0.000 0.978 97 Q CA 1.513 57.225 55.803 -0.152 0.000 0.844 97 Q CB -0.510 28.223 28.738 -0.009 0.000 0.898 97 Q HN 0.448 nan 8.270 nan 0.000 0.426 98 K N 0.322 120.585 120.400 -0.227 0.000 2.097 98 K HA -0.012 4.305 4.320 -0.006 0.000 0.205 98 K C 2.099 178.540 176.600 -0.266 0.000 1.050 98 K CA 1.000 57.162 56.287 -0.208 0.000 0.938 98 K CB -0.105 32.282 32.500 -0.189 0.000 0.718 98 K HN 0.126 nan 8.250 nan 0.000 0.442 99 A N 0.906 123.405 122.820 -0.534 0.000 1.898 99 A HA -0.123 4.194 4.320 -0.006 0.000 0.216 99 A C 1.842 179.217 177.584 -0.348 0.000 1.181 99 A CA 1.203 52.891 52.037 -0.582 0.000 0.620 99 A CB -0.612 17.715 19.000 -1.122 0.000 0.819 99 A HN 0.149 nan 8.150 nan 0.000 0.442 100 F N 0.261 120.039 119.950 -0.288 0.000 2.171 100 F HA -0.085 4.438 4.527 -0.006 0.000 0.300 100 F C 2.191 177.946 175.800 -0.075 0.000 1.090 100 F CA 1.416 59.305 58.000 -0.185 0.000 1.293 100 F CB -0.603 38.193 39.000 -0.340 0.000 1.013 100 F HN 0.238 nan 8.300 nan 0.000 0.486 101 K N 0.439 120.887 120.400 0.079 0.000 2.026 101 K HA -0.249 4.067 4.320 -0.006 0.000 0.208 101 K C 2.153 178.761 176.600 0.013 0.000 1.048 101 K CA 1.733 58.048 56.287 0.046 0.000 0.929 101 K CB -0.161 32.340 32.500 0.001 0.000 0.713 101 K HN 0.085 nan 8.250 nan 0.000 0.439 102 E N 0.768 120.949 120.200 -0.031 0.000 2.110 102 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 102 E C 1.540 178.138 176.600 -0.004 0.000 0.988 102 E CA 1.328 57.708 56.400 -0.034 0.000 0.804 102 E CB -0.095 29.570 29.700 -0.059 0.000 0.745 102 E HN 0.404 nan 8.360 nan 0.000 0.458 103 L N 0.225 121.460 121.223 0.020 0.000 2.591 103 L HA 0.172 4.508 4.340 -0.006 0.000 0.228 103 L C 0.255 177.170 176.870 0.074 0.000 1.133 103 L CA 0.227 55.099 54.840 0.053 0.000 0.880 103 L CB -0.238 41.871 42.059 0.083 0.000 1.033 103 L HN 0.078 nan 8.230 nan 0.000 0.450 104 K N -0.521 119.921 120.400 0.071 0.000 3.117 104 K HA -0.135 4.182 4.320 -0.006 0.000 0.269 104 K C -0.562 176.084 176.600 0.077 0.000 1.098 104 K CA 0.032 56.356 56.287 0.062 0.000 0.785 104 K CB -2.037 30.486 32.500 0.038 0.000 1.242 104 K HN 0.083 nan 8.250 nan 0.000 0.491 105 V N 1.016 121.007 119.914 0.128 0.000 2.348 105 V HA 0.441 4.557 4.120 -0.006 0.000 0.270 105 V C 0.903 177.063 176.094 0.110 0.000 1.037 105 V CA -0.308 62.059 62.300 0.112 0.000 0.872 105 V CB 1.189 33.090 31.823 0.131 0.000 1.002 105 V HN 0.410 nan 8.190 nan 0.000 0.464 106 A N 3.362 126.184 122.820 0.003 0.000 2.406 106 A HA 0.231 4.547 4.320 -0.006 0.000 0.243 106 A C 1.424 178.825 177.584 -0.306 0.000 1.082 106 A CA 0.175 52.171 52.037 -0.067 0.000 0.786 106 A CB 0.157 19.113 19.000 -0.075 0.000 1.029 106 A HN 0.976 nan 8.150 nan 0.000 0.495 107 E N 1.248 121.205 120.200 -0.404 0.000 2.065 107 E HA -0.280 4.067 4.350 -0.006 0.000 0.201 107 E C 1.498 177.614 176.600 -0.808 0.000 1.016 107 E CA 2.196 58.052 56.400 -0.907 0.000 0.818 107 E CB -0.258 29.207 29.700 -0.391 0.000 0.749 107 E HN 0.863 nan 8.360 nan 0.000 0.453 108 N N -0.021 118.446 118.700 -0.387 0.000 2.289 108 N HA -0.131 4.605 4.740 -0.006 0.000 0.184 108 N C 0.841 176.211 175.510 -0.234 0.000 1.016 108 N CA 1.022 53.921 53.050 -0.252 0.000 0.872 108 N CB 0.078 38.479 38.487 -0.142 0.000 0.973 108 N HN 0.185 nan 8.380 nan 0.000 0.433 109 D N -0.603 119.640 120.400 -0.262 0.000 2.340 109 D HA -0.037 4.599 4.640 -0.006 0.000 0.220 109 D C 0.871 177.087 176.300 -0.141 0.000 1.039 109 D CA 0.417 54.325 54.000 -0.155 0.000 0.866 109 D CB 0.183 40.927 40.800 -0.094 0.000 0.913 109 D HN 0.599 nan 8.370 nan 0.000 0.523 110 Y N -1.823 118.339 120.300 -0.230 0.000 2.483 110 Y HA 0.363 4.909 4.550 -0.006 0.000 0.258 110 Y C 1.703 177.643 175.900 0.067 0.000 1.083 110 Y CA -0.188 57.734 58.100 -0.297 0.000 1.283 110 Y CB -0.326 37.475 38.460 -1.099 0.000 1.178 110 Y HN -0.194 nan 8.280 nan 0.000 0.515 111 L N 0.218 121.427 121.223 -0.023 0.000 2.253 111 L HA 0.152 4.488 4.340 -0.006 0.000 0.205 111 L C 0.299 177.280 176.870 0.185 0.000 1.078 111 L CA 0.698 55.639 54.840 0.168 0.000 0.805 111 L CB 0.052 42.112 42.059 0.001 0.000 0.963 111 L HN 0.049 nan 8.230 nan 0.000 0.459 112 E N 1.656 121.877 120.200 0.036 0.000 2.751 112 E HA 0.328 4.675 4.350 -0.006 0.000 0.219 112 E C -0.757 175.831 176.600 -0.021 0.000 1.060 112 E CA 0.013 56.417 56.400 0.008 0.000 0.893 112 E CB 1.221 30.907 29.700 -0.023 0.000 1.300 112 E HN 0.043 nan 8.360 nan 0.000 0.433 113 V N -1.638 118.247 119.914 -0.048 0.000 3.160 113 V HA 0.609 4.725 4.120 -0.006 0.000 0.310 113 V C 0.199 176.236 176.094 -0.095 0.000 1.181 113 V CA -1.014 61.246 62.300 -0.066 0.000 1.047 113 V CB 1.859 33.652 31.823 -0.049 0.000 1.068 113 V HN 0.161 nan 8.190 nan 0.000 0.441 114 T N 3.373 117.891 114.554 -0.060 0.000 2.779 114 T HA 0.489 4.835 4.350 -0.006 0.000 0.296 114 T C 0.006 174.674 174.700 -0.053 0.000 0.938 114 T CA 0.030 62.100 62.100 -0.049 0.000 1.119 114 T CB -0.024 68.828 68.868 -0.027 0.000 0.891 114 T HN 0.551 nan 8.240 nan 0.000 0.526 115 L N 4.437 125.627 121.223 -0.055 0.000 2.360 115 L HA 0.215 4.551 4.340 -0.006 0.000 0.276 115 L C 1.298 178.192 176.870 0.039 0.000 1.121 115 L CA -0.724 54.109 54.840 -0.013 0.000 0.845 115 L CB 0.243 42.305 42.059 0.006 0.000 1.143 115 L HN 0.634 nan 8.230 nan 0.000 0.452 116 H N 5.873 124.925 119.070 -0.029 0.000 2.871 116 H HA 0.015 4.568 4.556 -0.006 0.000 0.355 116 H C -1.780 173.546 175.328 -0.002 0.000 1.092 116 H CA -1.076 54.951 56.048 -0.035 0.000 1.420 116 H CB 1.583 31.286 29.762 -0.097 0.000 1.400 116 H HN 0.376 nan 8.280 nan 0.000 0.604 117 P HA -0.184 nan 4.420 nan 0.000 0.216 117 P C 1.689 179.087 177.300 0.163 0.000 1.150 117 P CA 0.961 64.046 63.100 -0.025 0.000 0.843 117 P CB 0.257 31.879 31.700 -0.130 0.000 0.787 118 V N -0.686 119.464 119.914 0.393 0.000 2.358 118 V HA -0.219 3.897 4.120 -0.006 0.000 0.246 118 V C 2.258 178.551 176.094 0.332 0.000 1.047 118 V CA 2.480 64.942 62.300 0.271 0.000 1.035 118 V CB -1.782 30.135 31.823 0.156 0.000 0.658 118 V HN 0.201 nan 8.190 nan 0.000 0.452 119 T N -0.362 114.390 114.554 0.329 0.000 2.746 119 T HA -0.203 4.144 4.350 -0.006 0.000 0.267 119 T C 1.927 176.850 174.700 0.372 0.000 1.039 119 T CA 1.404 63.776 62.100 0.453 0.000 1.142 119 T CB -0.201 68.867 68.868 0.333 0.000 0.866 119 T HN 0.457 nan 8.240 nan 0.000 0.444 120 K N 1.175 121.723 120.400 0.246 0.000 2.026 120 K HA 0.000 4.317 4.320 -0.006 0.000 0.208 120 K C 2.752 179.471 176.600 0.198 0.000 1.048 120 K CA 1.254 57.655 56.287 0.190 0.000 0.929 120 K CB -0.369 32.201 32.500 0.116 0.000 0.713 120 K HN 0.299 nan 8.250 nan 0.000 0.439 121 A N 0.979 123.905 122.820 0.177 0.000 1.908 121 A HA -0.171 4.146 4.320 -0.006 0.000 0.218 121 A C 2.019 179.715 177.584 0.187 0.000 1.181 121 A CA 1.257 53.373 52.037 0.131 0.000 0.627 121 A CB -0.801 18.236 19.000 0.061 0.000 0.818 121 A HN 0.274 nan 8.150 nan 0.000 0.445 122 F N 0.022 120.082 119.950 0.183 0.000 2.102 122 F HA -0.235 4.288 4.527 -0.007 0.000 0.298 122 F C 2.916 178.763 175.800 0.078 0.000 1.105 122 F CA 1.570 59.675 58.000 0.175 0.000 1.239 122 F CB -0.097 39.100 39.000 0.328 0.000 0.991 122 F HN 0.299 nan 8.300 nan 0.000 0.474 123 Q N -0.052 119.941 119.800 0.322 0.000 2.096 123 Q HA -0.240 4.097 4.340 -0.006 0.000 0.204 123 Q C 1.687 177.817 176.000 0.216 0.000 0.982 123 Q CA 1.680 57.587 55.803 0.172 0.000 0.850 123 Q CB -0.284 28.615 28.738 0.268 0.000 0.901 123 Q HN 0.402 nan 8.270 nan 0.000 0.422 124 D N 0.426 120.960 120.400 0.223 0.000 2.117 124 D HA -0.100 4.536 4.640 -0.006 0.000 0.197 124 D C 0.943 177.337 176.300 0.156 0.000 0.987 124 D CA 0.549 54.663 54.000 0.189 0.000 0.829 124 D CB -0.251 40.630 40.800 0.134 0.000 0.961 124 D HN 0.052 nan 8.370 nan 0.000 0.460 128 S N 0.478 116.258 115.700 0.133 0.000 2.406 128 S HA -0.041 4.425 4.470 -0.006 0.000 0.228 128 S C 2.064 176.676 174.600 0.020 0.000 1.020 128 S CA 0.960 59.197 58.200 0.062 0.000 0.965 128 S CB -0.368 62.858 63.200 0.043 0.000 0.798 128 S HN 0.332 nan 8.310 nan 0.000 0.488 129 A N 1.768 124.608 122.820 0.034 0.000 1.877 129 A HA 0.073 4.389 4.320 -0.006 0.000 0.216 129 A C 2.417 180.014 177.584 0.022 0.000 1.186 129 A CA 1.636 53.692 52.037 0.033 0.000 0.620 129 A CB -1.227 17.807 19.000 0.056 0.000 0.822 129 A HN 0.448 nan 8.150 nan 0.000 0.443 130 V N -0.018 119.917 119.914 0.035 0.000 2.287 130 V HA -0.300 3.816 4.120 -0.006 0.000 0.248 130 V C 3.036 179.157 176.094 0.046 0.000 1.053 130 V CA 2.133 64.472 62.300 0.065 0.000 1.027 130 V CB -1.265 30.641 31.823 0.138 0.000 0.646 130 V HN 0.618 nan 8.190 nan 0.000 0.447 131 A N 0.521 123.366 122.820 0.042 0.000 2.015 131 A HA -0.173 4.143 4.320 -0.006 0.000 0.219 131 A C 2.487 180.039 177.584 -0.054 0.000 1.163 131 A CA 1.900 53.940 52.037 0.005 0.000 0.646 131 A CB -0.658 18.349 19.000 0.012 0.000 0.806 131 A HN 0.712 nan 8.150 nan 0.000 0.448 132 S N -0.902 114.750 115.700 -0.079 0.000 2.447 132 S HA -0.069 4.397 4.470 -0.006 0.000 0.233 132 S C 1.023 175.521 174.600 -0.169 0.000 1.006 132 S CA 1.117 59.239 58.200 -0.131 0.000 0.957 132 S CB -0.701 62.386 63.200 -0.188 0.000 0.773 132 S HN 0.941 nan 8.310 nan 0.000 0.507 133 S N 1.130 116.687 115.700 -0.239 0.000 3.473 133 S HA -0.158 4.308 4.470 -0.006 0.000 0.339 133 S C -0.351 174.011 174.600 -0.398 0.000 1.148 133 S CA 1.105 58.935 58.200 -0.618 0.000 0.969 133 S CB -1.859 60.890 63.200 -0.751 0.000 0.936 133 S HN 0.863 nan 8.310 nan 0.000 0.530 134 D N -0.436 119.893 120.400 -0.118 0.000 2.414 134 D HA 0.319 4.955 4.640 -0.006 0.000 0.232 134 D C 0.655 177.046 176.300 0.151 0.000 1.070 134 D CA -0.694 53.330 54.000 0.039 0.000 0.839 134 D CB 0.435 41.302 40.800 0.112 0.000 1.079 134 D HN 0.110 nan 8.370 nan 0.000 0.521 135 Y N 4.272 124.574 120.300 0.004 0.000 2.193 135 Y HA -0.218 4.329 4.550 -0.005 0.000 0.285 135 Y C 1.873 177.773 175.900 -0.000 0.000 1.166 135 Y CA 2.051 60.151 58.100 -0.001 0.000 1.181 135 Y CB -0.374 38.086 38.460 0.000 0.000 0.976 135 Y HN 0.518 nan 8.280 nan 0.000 0.520 136 A N -0.621 122.192 122.820 -0.013 0.000 1.930 136 A HA -0.197 4.119 4.320 -0.006 0.000 0.217 136 A C 2.151 179.653 177.584 -0.136 0.000 1.175 136 A CA 1.706 53.648 52.037 -0.158 0.000 0.627 136 A CB -1.044 17.874 19.000 -0.137 0.000 0.815 136 A HN 0.651 nan 8.150 nan 0.000 0.443 137 H N -0.440 118.621 119.070 -0.016 0.000 2.389 137 H HA -0.028 4.524 4.556 -0.006 0.000 0.299 137 H C 2.079 177.410 175.328 0.006 0.000 1.081 137 H CA 1.681 57.735 56.048 0.010 0.000 1.345 137 H CB -0.138 29.633 29.762 0.015 0.000 1.393 137 H HN 0.412 nan 8.280 nan 0.000 0.520 138 L N 0.340 121.626 121.223 0.105 0.000 2.046 138 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 138 L C 2.665 179.532 176.870 -0.005 0.000 1.077 138 L CA 0.787 55.653 54.840 0.044 0.000 0.747 138 L CB -0.417 41.677 42.059 0.059 0.000 0.896 138 L HN 0.150 nan 8.230 nan 0.000 0.432 139 L N -0.931 120.239 121.223 -0.087 0.000 2.083 139 L HA -0.129 4.207 4.340 -0.006 0.000 0.209 139 L C 1.395 178.238 176.870 -0.045 0.000 1.083 139 L CA 0.331 55.087 54.840 -0.139 0.000 0.752 139 L CB -0.415 41.436 42.059 -0.347 0.000 0.899 139 L HN 0.002 nan 8.230 nan 0.000 0.433 143 V N 1.139 121.014 119.914 -0.065 0.000 2.332 143 V HA -0.284 3.832 4.120 -0.006 0.000 0.248 143 V C 2.201 178.245 176.094 -0.083 0.000 1.055 143 V CA 2.612 64.834 62.300 -0.130 0.000 1.038 143 V CB -0.266 31.536 31.823 -0.036 0.000 0.651 143 V HN 0.298 nan 8.190 nan 0.000 0.450 144 I N 0.100 120.588 120.570 -0.137 0.000 2.163 144 I HA -0.197 3.970 4.170 -0.006 0.000 0.240 144 I C 2.674 178.745 176.117 -0.077 0.000 1.081 144 I CA 1.452 62.647 61.300 -0.175 0.000 1.353 144 I CB -0.621 37.156 38.000 -0.371 0.000 1.054 144 I HN 0.273 nan 8.210 nan 0.000 0.407 145 A N 0.345 123.168 122.820 0.005 0.000 1.908 145 A HA -0.194 4.122 4.320 -0.006 0.000 0.218 145 A C 2.241 179.820 177.584 -0.009 0.000 1.181 145 A CA 1.668 53.694 52.037 -0.019 0.000 0.627 145 A CB -0.376 18.748 19.000 0.208 0.000 0.818 145 A HN 0.376 nan 8.150 nan 0.000 0.445 146 E N -0.867 119.412 120.200 0.132 0.000 2.102 146 E HA -0.016 4.330 4.350 -0.006 0.000 0.190 146 E C 2.253 178.933 176.600 0.133 0.000 0.971 146 E CA 0.950 57.488 56.400 0.230 0.000 0.821 146 E CB -0.802 28.992 29.700 0.158 0.000 0.777 146 E HN 0.532 nan 8.360 nan 0.000 0.460 147 G N 1.846 110.645 108.800 -0.003 0.000 2.418 147 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.217 147 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.217 147 G C 1.694 176.879 174.900 0.474 0.000 1.158 147 G CA 0.548 45.691 45.100 0.072 0.000 0.771 147 G HN 0.201 nan 8.290 nan 0.000 0.545 148 L N -1.226 120.111 121.223 0.190 0.000 2.093 148 L HA 0.022 4.358 4.340 -0.006 0.000 0.208 148 L C 2.618 179.598 176.870 0.184 0.000 1.085 148 L CA 1.132 55.901 54.840 -0.119 0.000 0.755 148 L CB -0.157 41.481 42.059 -0.701 0.000 0.904 148 L HN 0.216 nan 8.230 nan 0.000 0.435 149 Y N -0.776 119.488 120.300 -0.060 0.000 2.242 149 Y HA -0.224 4.323 4.550 -0.006 0.000 0.291 149 Y C 2.201 177.844 175.900 -0.429 0.000 1.137 149 Y CA 1.317 59.166 58.100 -0.418 0.000 1.181 149 Y CB -0.457 37.770 38.460 -0.389 0.000 0.989 149 Y HN 0.202 nan 8.280 nan 0.000 0.527 150 L N 0.032 121.428 121.223 0.288 0.000 2.083 150 L HA -0.194 4.142 4.340 -0.006 0.000 0.209 150 L C 1.835 178.825 176.870 0.200 0.000 1.083 150 L CA 1.946 56.980 54.840 0.323 0.000 0.752 150 L CB -0.711 41.564 42.059 0.360 0.000 0.899 150 L HN 0.018 nan 8.230 nan 0.000 0.433 151 D N -0.937 119.651 120.400 0.313 0.000 2.117 151 D HA -0.224 4.412 4.640 -0.006 0.000 0.197 151 D C 2.028 178.503 176.300 0.292 0.000 0.987 151 D CA 1.741 55.968 54.000 0.378 0.000 0.829 151 D CB -0.281 40.908 40.800 0.647 0.000 0.961 151 D HN 0.679 nan 8.370 nan 0.000 0.460 152 W N 0.236 121.652 121.300 0.193 0.000 2.453 152 W HA 0.157 4.812 4.660 -0.008 0.000 0.289 152 W C 1.748 178.409 176.519 0.236 0.000 1.215 152 W CA 0.694 58.126 57.345 0.145 0.000 1.297 152 W CB -1.011 28.479 29.460 0.051 0.000 1.113 152 W HN -0.070 nan 8.180 nan 0.000 0.551 153 G N 1.306 109.900 108.800 -0.343 0.000 2.448 153 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.219 153 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.219 153 G C 1.424 176.423 174.900 0.165 0.000 1.127 153 G CA 1.280 46.197 45.100 -0.306 0.000 0.766 153 G HN 0.302 nan 8.290 nan 0.000 0.552 154 S N 0.031 115.824 115.700 0.155 0.000 2.593 154 S HA 0.161 4.628 4.470 -0.006 0.000 0.217 154 S C 0.959 175.632 174.600 0.122 0.000 0.966 154 S CA -0.189 58.104 58.200 0.156 0.000 0.914 154 S CB 0.200 63.485 63.200 0.142 0.000 0.776 154 S HN 0.395 nan 8.310 nan 0.000 0.523 155 K N 2.211 122.675 120.400 0.107 0.000 2.518 155 K HA -0.020 4.297 4.320 -0.006 0.000 0.276 155 K C -0.586 175.903 176.600 -0.186 0.000 0.974 155 K CA 0.277 56.500 56.287 -0.106 0.000 0.986 155 K CB 0.183 32.490 32.500 -0.322 0.000 0.901 155 K HN -0.010 nan 8.250 nan 0.000 0.497 156 D N 3.461 123.767 120.400 -0.156 0.000 2.608 156 D HA 0.125 4.762 4.640 -0.006 0.000 0.224 156 D C -0.639 175.551 176.300 -0.183 0.000 1.123 156 D CA 0.358 54.288 54.000 -0.117 0.000 1.030 156 D CB -0.269 40.490 40.800 -0.069 0.000 1.093 156 D HN 0.207 nan 8.370 nan 0.000 0.497 157 L N 0.521 121.580 121.223 -0.274 0.000 2.408 157 L HA 0.541 4.877 4.340 -0.006 0.000 0.268 157 L C 0.295 177.172 176.870 0.012 0.000 0.986 157 L CA -1.276 53.423 54.840 -0.235 0.000 0.820 157 L CB 1.963 43.681 42.059 -0.568 0.000 1.303 157 L HN 0.051 nan 8.230 nan 0.000 0.411 158 A N 2.802 125.656 122.820 0.057 0.000 2.540 158 A HA 0.328 4.644 4.320 -0.006 0.000 0.239 158 A C -0.291 177.417 177.584 0.206 0.000 1.061 158 A CA -0.182 51.921 52.037 0.110 0.000 0.758 158 A CB -0.021 19.019 19.000 0.066 0.000 0.991 158 A HN 0.512 nan 8.150 nan 0.000 0.502 159 L N 4.598 125.932 121.223 0.187 0.000 2.461 159 L HA 0.277 4.613 4.340 -0.006 0.000 0.272 159 L C -1.289 175.642 176.870 0.102 0.000 1.197 159 L CA -0.594 54.343 54.840 0.161 0.000 0.836 159 L CB 0.079 42.191 42.059 0.089 0.000 1.105 159 L HN 0.592 nan 8.230 nan 0.000 0.477 160 P HA 0.095 nan 4.420 nan 0.000 0.274 160 P C -0.229 177.114 177.300 0.071 0.000 1.246 160 P CA -0.329 62.816 63.100 0.076 0.000 0.795 160 P CB 0.795 32.541 31.700 0.078 0.000 1.006 161 E N -0.397 119.849 120.200 0.077 0.000 2.122 161 E HA 0.036 4.382 4.350 -0.006 0.000 0.190 161 E C 0.354 176.981 176.600 0.045 0.000 0.977 161 E CA 0.617 57.050 56.400 0.055 0.000 0.820 161 E CB -0.064 29.664 29.700 0.047 0.000 0.770 161 E HN 0.202 nan 8.360 nan 0.000 0.462 162 V N 2.421 122.354 119.914 0.031 0.000 2.530 162 V HA -0.083 4.034 4.120 -0.006 0.000 0.282 162 V C 1.063 177.129 176.094 -0.047 0.000 1.048 162 V CA 0.045 62.313 62.300 -0.053 0.000 0.997 162 V CB 0.629 32.316 31.823 -0.228 0.000 0.987 162 V HN 0.207 nan 8.190 nan 0.000 0.477 163 Y N 5.884 126.130 120.300 -0.090 0.000 2.102 163 Y HA -0.302 4.245 4.550 -0.006 0.000 0.280 163 Y C 2.044 177.950 175.900 0.010 0.000 1.178 163 Y CA 2.637 60.718 58.100 -0.032 0.000 1.146 163 Y CB -0.077 38.365 38.460 -0.031 0.000 0.968 163 Y HN 0.700 nan 8.280 nan 0.000 0.504 164 I N -2.231 118.316 120.570 -0.037 0.000 2.567 164 I HA -0.233 3.933 4.170 -0.006 0.000 0.257 164 I C 1.742 177.864 176.117 0.008 0.000 1.184 164 I CA 1.898 63.173 61.300 -0.042 0.000 1.451 164 I CB -0.772 37.180 38.000 -0.080 0.000 1.089 164 I HN 0.293 nan 8.210 nan 0.000 0.441 165 H N 1.329 120.369 119.070 -0.049 0.000 2.344 165 H HA -0.024 4.529 4.556 -0.006 0.000 0.307 165 H C 2.709 177.955 175.328 -0.137 0.000 1.057 165 H CA 1.122 57.114 56.048 -0.094 0.000 1.373 165 H CB -0.020 29.676 29.762 -0.109 0.000 1.421 165 H HN 0.445 nan 8.280 nan 0.000 0.532 166 S N 0.892 116.574 115.700 -0.030 0.000 2.382 166 S HA -0.196 4.270 4.470 -0.006 0.000 0.228 166 S C 2.050 176.529 174.600 -0.201 0.000 1.027 166 S CA 1.594 59.732 58.200 -0.103 0.000 0.991 166 S CB -0.050 63.116 63.200 -0.057 0.000 0.823 166 S HN 0.290 nan 8.310 nan 0.000 0.469 167 E N 0.831 120.822 120.200 -0.348 0.000 2.152 167 E HA -0.041 4.305 4.350 -0.006 0.000 0.192 167 E C 1.640 177.915 176.600 -0.541 0.000 0.983 167 E CA 0.987 57.094 56.400 -0.487 0.000 0.818 167 E CB -0.575 28.646 29.700 -0.798 0.000 0.758 167 E HN 0.766 nan 8.360 nan 0.000 0.467 168 W N 0.381 121.236 121.300 -0.742 0.000 2.388 168 W HA -0.147 4.510 4.660 -0.006 0.000 0.294 168 W C 1.514 177.958 176.519 -0.126 0.000 1.212 168 W CA 1.001 58.002 57.345 -0.572 0.000 1.271 168 W CB -0.030 29.261 29.460 -0.282 0.000 1.126 168 W HN 0.095 nan 8.180 nan 0.000 0.535 169 I N 0.982 121.486 120.570 -0.110 0.000 2.179 169 I HA -0.373 3.793 4.170 -0.006 0.000 0.242 169 I C 2.145 178.077 176.117 -0.309 0.000 1.088 169 I CA 1.332 62.506 61.300 -0.209 0.000 1.357 169 I CB -0.881 36.915 38.000 -0.340 0.000 1.051 169 I HN -0.093 nan 8.210 nan 0.000 0.409 170 N N 0.843 119.375 118.700 -0.278 0.000 2.223 170 N HA -0.101 4.635 4.740 -0.006 0.000 0.185 170 N C 1.836 177.136 175.510 -0.350 0.000 1.016 170 N CA 1.139 54.045 53.050 -0.239 0.000 0.863 170 N CB -0.287 38.101 38.487 -0.165 0.000 0.983 170 N HN 0.333 nan 8.380 nan 0.000 0.429 171 L N -0.280 120.603 121.223 -0.565 0.000 2.456 171 L HA -0.106 4.230 4.340 -0.006 0.000 0.224 171 L C 0.280 176.306 176.870 -1.407 0.000 1.148 171 L CA 0.985 55.340 54.840 -0.807 0.000 0.825 171 L CB -0.213 41.239 42.059 -1.011 0.000 0.937 171 L HN 0.233 nan 8.230 nan 0.000 0.450 172 H N -1.553 116.965 119.070 -0.920 0.000 2.549 172 H HA 0.376 4.928 4.556 -0.006 0.000 0.253 172 H C -0.172 174.813 175.328 -0.572 0.000 1.170 172 H CA -0.268 55.012 56.048 -1.279 0.000 0.943 172 H CB 0.473 29.516 29.762 -1.199 0.000 1.849 172 H HN 0.039 nan 8.280 nan 0.000 0.603 173 R N 0.390 120.749 120.500 -0.234 0.000 2.604 173 R HA 0.545 4.881 4.340 -0.006 0.000 0.270 173 R C -0.959 175.392 176.300 0.085 0.000 1.052 173 R CA -0.129 55.973 56.100 0.004 0.000 0.902 173 R CB 1.479 31.754 30.300 -0.042 0.000 1.233 173 R HN 0.423 nan 8.270 nan 0.000 0.455 174 G N 3.342 112.223 108.800 0.135 0.000 2.541 174 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.686 174 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.686 174 G C -2.469 172.522 174.900 0.152 0.000 1.286 174 G CA -0.634 44.540 45.100 0.123 0.000 0.894 174 G HN 0.437 nan 8.290 nan 0.000 0.575 175 P HA -0.014 nan 4.420 nan 0.000 0.216 175 P C 1.767 179.143 177.300 0.128 0.000 1.150 175 P CA 1.605 64.772 63.100 0.112 0.000 0.837 175 P CB -0.004 31.752 31.700 0.094 0.000 0.786 176 F N -0.689 119.267 119.950 0.009 0.000 2.075 176 F HA -0.162 4.362 4.527 -0.006 0.000 0.297 176 F C 2.132 177.944 175.800 0.019 0.000 1.113 176 F CA 1.304 59.279 58.000 -0.042 0.000 1.218 176 F CB -0.972 37.938 39.000 -0.149 0.000 0.984 176 F HN -0.218 nan 8.300 nan 0.000 0.472 177 F N 0.907 120.802 119.950 -0.091 0.000 2.171 177 F HA -0.044 4.479 4.527 -0.007 0.000 0.300 177 F C 2.338 178.140 175.800 0.003 0.000 1.090 177 F CA 1.270 59.214 58.000 -0.094 0.000 1.293 177 F CB -1.037 37.961 39.000 -0.003 0.000 1.013 177 F HN 0.044 nan 8.300 nan 0.000 0.486 178 A N 0.027 122.865 122.820 0.031 0.000 1.902 178 A HA -0.228 4.088 4.320 -0.006 0.000 0.217 178 A C 2.321 179.857 177.584 -0.081 0.000 1.181 178 A CA 1.752 53.778 52.037 -0.019 0.000 0.623 178 A CB -0.983 18.061 19.000 0.073 0.000 0.818 178 A HN 0.490 nan 8.150 nan 0.000 0.443 179 E N -0.416 119.738 120.200 -0.077 0.000 2.058 179 E HA -0.242 4.104 4.350 -0.006 0.000 0.194 179 E C 2.007 178.545 176.600 -0.103 0.000 0.997 179 E CA 1.627 57.978 56.400 -0.081 0.000 0.801 179 E CB -0.568 29.079 29.700 -0.087 0.000 0.746 179 E HN 0.826 nan 8.360 nan 0.000 0.450 180 W N 1.477 122.514 121.300 -0.438 0.000 2.335 180 W HA -0.218 4.439 4.660 -0.006 0.000 0.311 180 W C 1.877 178.217 176.519 -0.300 0.000 1.213 180 W CA 1.661 58.743 57.345 -0.439 0.000 1.274 180 W CB -0.333 28.737 29.460 -0.649 0.000 1.148 180 W HN -0.033 nan 8.180 nan 0.000 0.498 181 V N 1.371 120.933 119.914 -0.587 0.000 2.343 181 V HA -0.344 3.773 4.120 -0.006 0.000 0.247 181 V C 2.465 178.281 176.094 -0.463 0.000 1.051 181 V CA 2.533 64.436 62.300 -0.662 0.000 1.036 181 V CB -1.183 30.323 31.823 -0.529 0.000 0.654 181 V HN 0.193 nan 8.190 nan 0.000 0.451 182 Q N -0.366 119.287 119.800 -0.246 0.000 2.170 182 Q HA -0.198 4.138 4.340 -0.006 0.000 0.203 182 Q C 1.879 177.781 176.000 -0.164 0.000 0.976 182 Q CA 1.916 57.633 55.803 -0.142 0.000 0.858 182 Q CB -0.577 28.141 28.738 -0.032 0.000 0.907 182 Q HN 0.662 nan 8.270 nan 0.000 0.433 183 F N -0.165 119.596 119.950 -0.315 0.000 2.102 183 F HA -0.168 4.355 4.527 -0.006 0.000 0.298 183 F C 1.431 176.999 175.800 -0.388 0.000 1.105 183 F CA 1.417 59.233 58.000 -0.306 0.000 1.239 183 F CB -0.280 38.543 39.000 -0.295 0.000 0.991 183 F HN 0.104 nan 8.300 nan 0.000 0.474 184 L N -0.321 120.442 121.223 -0.766 0.000 2.017 184 L HA -0.227 4.109 4.340 -0.006 0.000 0.208 184 L C 2.446 178.975 176.870 -0.568 0.000 1.073 184 L CA 1.191 55.546 54.840 -0.808 0.000 0.745 184 L CB -0.981 40.625 42.059 -0.755 0.000 0.894 184 L HN 0.071 nan 8.230 nan 0.000 0.432 185 V N -0.160 119.477 119.914 -0.462 0.000 2.295 185 V HA -0.303 3.813 4.120 -0.006 0.000 0.246 185 V C 2.150 178.079 176.094 -0.276 0.000 1.049 185 V CA 1.996 64.100 62.300 -0.328 0.000 1.024 185 V CB -0.553 31.106 31.823 -0.273 0.000 0.648 185 V HN 0.435 nan 8.190 nan 0.000 0.447 186 D N -0.379 119.855 120.400 -0.276 0.000 2.123 186 D HA -0.151 4.485 4.640 -0.006 0.000 0.196 186 D C 2.289 178.428 176.300 -0.268 0.000 0.992 186 D CA 1.079 54.949 54.000 -0.218 0.000 0.833 186 D CB -0.203 40.500 40.800 -0.162 0.000 0.954 186 D HN 0.419 nan 8.370 nan 0.000 0.455 187 E N 0.150 120.091 120.200 -0.432 0.000 2.072 187 E HA -0.115 4.231 4.350 -0.006 0.000 0.191 187 E C 2.186 178.577 176.600 -0.348 0.000 0.985 187 E CA 0.203 56.360 56.400 -0.405 0.000 0.801 187 E CB -0.334 29.009 29.700 -0.595 0.000 0.750 187 E HN 0.211 nan 8.360 nan 0.000 0.452 188 L N 2.039 123.049 121.223 -0.355 0.000 2.093 188 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 188 L C 1.579 178.322 176.870 -0.211 0.000 1.085 188 L CA 1.541 56.210 54.840 -0.284 0.000 0.755 188 L CB -0.633 41.290 42.059 -0.226 0.000 0.904 188 L HN -0.015 nan 8.230 nan 0.000 0.435 189 N N -0.169 118.417 118.700 -0.190 0.000 2.166 189 N HA -0.206 4.530 4.740 -0.006 0.000 0.186 189 N C 1.991 177.429 175.510 -0.120 0.000 1.019 189 N CA 1.335 54.298 53.050 -0.145 0.000 0.856 189 N CB -0.310 38.102 38.487 -0.125 0.000 0.993 189 N HN 0.417 nan 8.380 nan 0.000 0.426 190 R N 1.049 121.477 120.500 -0.120 0.000 2.066 190 R HA -0.081 4.255 4.340 -0.006 0.000 0.232 190 R C 2.002 178.263 176.300 -0.064 0.000 1.131 190 R CA 1.598 57.652 56.100 -0.077 0.000 0.955 190 R CB -0.087 30.177 30.300 -0.059 0.000 0.851 190 R HN 0.199 nan 8.270 nan 0.000 0.432 191 V N -2.376 117.484 119.914 -0.091 0.000 2.951 191 V HA 0.219 4.335 4.120 -0.006 0.000 0.255 191 V C 1.891 177.937 176.094 -0.079 0.000 1.088 191 V CA 1.486 63.748 62.300 -0.062 0.000 1.109 191 V CB -0.255 31.534 31.823 -0.056 0.000 0.724 191 V HN 0.370 nan 8.190 nan 0.000 0.471 192 G N 1.401 110.133 108.800 -0.113 0.000 2.511 192 G HA2 -0.022 3.934 3.960 -0.006 0.000 0.217 192 G HA3 -0.022 3.934 3.960 -0.006 0.000 0.217 192 G C 0.853 175.698 174.900 -0.091 0.000 1.133 192 G CA 0.566 45.597 45.100 -0.115 0.000 0.792 192 G HN 0.800 nan 8.290 nan 0.000 0.539 199 T N 0.905 115.457 114.554 -0.004 0.000 2.620 199 T HA -0.257 4.090 4.350 -0.006 0.000 0.267 199 T C 1.473 176.200 174.700 0.046 0.000 1.044 199 T CA 2.443 64.553 62.100 0.017 0.000 1.161 199 T CB -0.088 68.793 68.868 0.023 0.000 0.862 199 T HN 0.371 nan 8.240 nan 0.000 0.438 200 E N 0.451 120.693 120.200 0.069 0.000 2.077 200 E HA -0.044 4.303 4.350 -0.006 0.000 0.193 200 E C 2.301 178.987 176.600 0.143 0.000 0.989 200 E CA 0.821 57.302 56.400 0.136 0.000 0.800 200 E CB -0.284 29.537 29.700 0.202 0.000 0.746 200 E HN 0.418 nan 8.360 nan 0.000 0.452 201 L N 0.581 121.812 121.223 0.015 0.000 2.046 201 L HA -0.236 4.101 4.340 -0.006 0.000 0.208 201 L C 2.702 179.608 176.870 0.060 0.000 1.077 201 L CA 1.136 55.921 54.840 -0.091 0.000 0.747 201 L CB -0.257 41.681 42.059 -0.201 0.000 0.896 201 L HN 0.130 nan 8.230 nan 0.000 0.432 202 Q N 0.002 119.827 119.800 0.041 0.000 2.119 202 Q HA -0.215 4.121 4.340 -0.006 0.000 0.201 202 Q C 2.189 178.292 176.000 0.172 0.000 0.972 202 Q CA 1.582 57.430 55.803 0.075 0.000 0.847 202 Q CB -0.030 28.705 28.738 -0.005 0.000 0.903 202 Q HN 0.444 nan 8.270 nan 0.000 0.433 203 Q N -0.399 119.482 119.800 0.135 0.000 2.079 203 Q HA -0.175 4.161 4.340 -0.006 0.000 0.200 203 Q C 2.165 178.267 176.000 0.169 0.000 0.974 203 Q CA 1.420 57.307 55.803 0.140 0.000 0.840 203 Q CB -0.223 28.579 28.738 0.107 0.000 0.898 203 Q HN 0.343 nan 8.270 nan 0.000 0.430 204 R N 0.351 120.965 120.500 0.190 0.000 2.073 204 R HA -0.184 4.152 4.340 -0.006 0.000 0.234 204 R C 2.107 178.536 176.300 0.215 0.000 1.134 204 R CA 1.450 57.667 56.100 0.196 0.000 0.952 204 R CB -0.403 30.039 30.300 0.237 0.000 0.850 204 R HN 0.456 nan 8.270 nan 0.000 0.433 205 W N 2.135 123.480 121.300 0.075 0.000 2.317 205 W HA -0.240 4.416 4.660 -0.008 0.000 0.318 205 W C 1.256 177.848 176.519 0.122 0.000 1.227 205 W CA 1.848 59.251 57.345 0.096 0.000 1.269 205 W CB -0.694 28.803 29.460 0.061 0.000 1.155 205 W HN 0.205 nan 8.180 nan 0.000 0.484 206 N N 0.633 119.583 118.700 0.416 0.000 2.104 206 N HA -0.230 4.507 4.740 -0.006 0.000 0.190 206 N C 1.614 177.208 175.510 0.139 0.000 1.024 206 N CA 2.079 55.309 53.050 0.300 0.000 0.853 206 N CB -0.961 37.674 38.487 0.247 0.000 1.008 206 N HN 0.266 nan 8.380 nan 0.000 0.424 207 Q N 0.801 120.661 119.800 0.101 0.000 2.079 207 Q HA 0.121 4.457 4.340 -0.006 0.000 0.200 207 Q C 1.826 177.793 176.000 -0.055 0.000 0.974 207 Q CA 1.597 57.416 55.803 0.027 0.000 0.840 207 Q CB -0.448 28.309 28.738 0.031 0.000 0.898 207 Q HN 0.341 nan 8.270 nan 0.000 0.430 208 A N -0.653 122.145 122.820 -0.037 0.000 1.898 208 A HA -0.096 4.221 4.320 -0.006 0.000 0.216 208 A C 2.235 179.777 177.584 -0.070 0.000 1.181 208 A CA 1.535 53.536 52.037 -0.060 0.000 0.620 208 A CB -0.739 18.300 19.000 0.066 0.000 0.819 208 A HN 0.259 nan 8.150 nan 0.000 0.442 209 V N -0.039 119.822 119.914 -0.089 0.000 2.343 209 V HA -0.246 3.870 4.120 -0.006 0.000 0.247 209 V C 3.037 179.141 176.094 0.016 0.000 1.051 209 V CA 1.856 64.139 62.300 -0.027 0.000 1.036 209 V CB -1.289 30.592 31.823 0.098 0.000 0.654 209 V HN 0.604 nan 8.190 nan 0.000 0.451 210 A N -0.142 122.688 122.820 0.016 0.000 1.940 210 A HA -0.161 4.155 4.320 -0.006 0.000 0.219 210 A C 2.213 179.768 177.584 -0.049 0.000 1.176 210 A CA 1.808 53.856 52.037 0.018 0.000 0.631 210 A CB -0.528 18.488 19.000 0.026 0.000 0.814 210 A HN 0.519 nan 8.150 nan 0.000 0.446 211 L N -0.665 120.437 121.223 -0.203 0.000 2.141 211 L HA -0.136 4.200 4.340 -0.006 0.000 0.209 211 L C 2.569 179.376 176.870 -0.106 0.000 1.094 211 L CA 0.938 55.551 54.840 -0.379 0.000 0.763 211 L CB -0.514 40.852 42.059 -1.156 0.000 0.908 211 L HN 0.351 nan 8.230 nan 0.000 0.437 212 E N 0.200 120.421 120.200 0.034 0.000 2.085 212 E HA -0.247 4.099 4.350 -0.006 0.000 0.194 212 E C 2.134 178.697 176.600 -0.062 0.000 0.994 212 E CA 1.196 57.650 56.400 0.089 0.000 0.801 212 E CB -0.353 29.359 29.700 0.019 0.000 0.743 212 E HN 0.297 nan 8.360 nan 0.000 0.453 213 L N 1.076 122.312 121.223 0.022 0.000 2.017 213 L HA -0.083 4.253 4.340 -0.006 0.000 0.208 213 L C 2.246 179.179 176.870 0.105 0.000 1.073 213 L CA 2.262 57.167 54.840 0.109 0.000 0.745 213 L CB -0.853 41.298 42.059 0.153 0.000 0.894 213 L HN 0.038 nan 8.230 nan 0.000 0.432 214 A N -1.222 121.647 122.820 0.082 0.000 1.972 214 A HA -0.252 4.064 4.320 -0.006 0.000 0.219 214 A C 2.283 179.896 177.584 0.048 0.000 1.169 214 A CA 1.757 53.844 52.037 0.083 0.000 0.635 214 A CB -1.223 17.813 19.000 0.059 0.000 0.810 214 A HN 0.546 nan 8.150 nan 0.000 0.446 215 F N -0.920 118.965 119.950 -0.108 0.000 2.216 215 F HA -0.145 4.378 4.527 -0.007 0.000 0.300 215 F C 1.703 177.402 175.800 -0.169 0.000 1.085 215 F CA 1.432 59.336 58.000 -0.161 0.000 1.326 215 F CB -0.145 38.735 39.000 -0.199 0.000 1.027 215 F HN 0.257 nan 8.300 nan 0.000 0.497 216 F N 0.183 120.099 119.950 -0.057 0.000 2.451 216 F HA -0.127 4.396 4.527 -0.007 0.000 0.299 216 F C 2.017 177.709 175.800 -0.181 0.000 1.101 216 F CA 0.943 58.697 58.000 -0.409 0.000 1.436 216 F CB -0.864 37.499 39.000 -1.061 0.000 1.074 216 F HN -0.064 nan 8.300 nan 0.000 0.553 217 D N -0.321 120.176 120.400 0.161 0.000 2.347 217 D HA 0.007 4.643 4.640 -0.006 0.000 0.213 217 D C 2.444 178.847 176.300 0.171 0.000 0.985 217 D CA 0.420 54.617 54.000 0.328 0.000 0.879 217 D CB -0.136 40.826 40.800 0.270 0.000 0.919 217 D HN 0.208 nan 8.370 nan 0.000 0.526 218 I N 0.566 121.075 120.570 -0.102 0.000 2.151 218 I HA -0.237 3.929 4.170 -0.006 0.000 0.243 218 I C 2.329 178.389 176.117 -0.096 0.000 1.080 218 I CA 1.535 62.635 61.300 -0.334 0.000 1.339 218 I CB -0.275 37.297 38.000 -0.712 0.000 1.039 218 I HN 0.069 nan 8.210 nan 0.000 0.409 219 G N -0.749 108.016 108.800 -0.058 0.000 2.534 219 G HA2 -0.106 3.850 3.960 -0.006 0.000 0.217 219 G HA3 -0.106 3.850 3.960 -0.006 0.000 0.217 219 G C 0.503 175.277 174.900 -0.211 0.000 1.128 219 G CA 0.152 45.176 45.100 -0.126 0.000 0.784 219 G HN 0.233 nan 8.290 nan 0.000 0.542 220 Y N 0.000 120.369 120.300 0.115 0.000 2.660 220 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 220 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 220 Y CB 0.000 38.534 38.460 0.123 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758