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 3b6j_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELFDV DATA SEQUENCE SQVRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 1.005 121.432 120.400 0.045 0.000 2.235 3 K HA 0.622 4.943 4.320 0.001 0.000 0.266 3 K C -1.152 175.582 176.600 0.222 0.000 0.980 3 K CA -0.649 55.711 56.287 0.122 0.000 0.849 3 K CB 2.227 34.753 32.500 0.043 0.000 1.098 3 K HN 0.391 nan 8.250 nan 0.000 0.445 4 V N 4.467 124.486 119.914 0.174 0.000 2.409 4 V HA 0.270 4.390 4.120 0.001 0.000 0.291 4 V C -0.713 175.352 176.094 -0.050 0.000 1.020 4 V CA -0.974 61.362 62.300 0.060 0.000 0.848 4 V CB 1.391 33.212 31.823 -0.004 0.000 0.990 4 V HN 0.565 nan 8.190 nan 0.000 0.430 5 L N 6.625 127.667 121.223 -0.302 0.000 2.282 5 L HA 0.607 4.948 4.340 0.001 0.000 0.288 5 L C -0.306 176.370 176.870 -0.324 0.000 1.033 5 L CA 0.151 54.645 54.840 -0.576 0.000 0.807 5 L CB 1.668 43.008 42.059 -1.199 0.000 1.209 5 L HN 0.448 nan 8.230 nan 0.000 0.423 6 V N 6.787 126.586 119.914 -0.191 0.000 2.304 6 V HA 0.329 4.449 4.120 0.001 0.000 0.269 6 V C -0.315 175.774 176.094 -0.008 0.000 1.036 6 V CA -0.432 61.843 62.300 -0.041 0.000 0.840 6 V CB 0.971 32.812 31.823 0.030 0.000 1.036 6 V HN 0.609 nan 8.190 nan 0.000 0.466 7 L N 8.241 129.405 121.223 -0.097 0.000 2.298 7 L HA 0.684 5.024 4.340 0.001 0.000 0.284 7 L C -0.679 176.178 176.870 -0.022 0.000 1.013 7 L CA -0.138 54.601 54.840 -0.167 0.000 0.824 7 L CB 0.906 42.742 42.059 -0.371 0.000 1.221 7 L HN 0.653 nan 8.230 nan 0.000 0.418 8 Y N 3.525 123.754 120.300 -0.119 0.000 2.605 8 Y HA 0.689 5.240 4.550 0.001 0.000 0.343 8 Y C -1.841 174.026 175.900 -0.056 0.000 1.036 8 Y CA -1.496 56.546 58.100 -0.096 0.000 1.065 8 Y CB 1.148 39.589 38.460 -0.031 0.000 1.288 8 Y HN 0.554 nan 8.280 nan 0.000 0.481 9 Y N 1.195 121.474 120.300 -0.036 0.000 2.446 9 Y HA 0.710 5.261 4.550 0.002 0.000 0.345 9 Y C -1.057 174.955 175.900 0.187 0.000 0.984 9 Y CA -0.912 57.146 58.100 -0.070 0.000 1.058 9 Y CB 2.149 40.558 38.460 -0.084 0.000 1.220 9 Y HN 0.876 nan 8.280 nan 0.000 0.455 10 S N 5.930 121.003 115.700 -1.046 0.000 2.566 10 S HA 0.362 4.832 4.470 0.001 0.000 0.273 10 S C -0.145 173.986 174.600 -0.781 0.000 1.157 10 S CA -0.678 57.170 58.200 -0.586 0.000 0.938 10 S CB 1.399 64.591 63.200 -0.014 0.000 1.087 10 S HN 0.998 nan 8.310 nan 0.000 0.474 11 M N 4.066 123.389 119.600 -0.461 0.000 2.412 11 M HA 0.395 4.876 4.480 0.001 0.000 0.263 11 M C 0.098 176.143 176.300 -0.426 0.000 1.122 11 M CA 1.487 56.568 55.300 -0.365 0.000 1.179 11 M CB 0.123 32.367 32.600 -0.594 0.000 1.335 11 M HN 0.818 nan 8.290 nan 0.000 0.465 12 Y N -0.730 119.586 120.300 0.027 0.000 2.507 12 Y HA 0.445 4.996 4.550 0.001 0.000 0.254 12 Y C 1.358 177.241 175.900 -0.028 0.000 1.171 12 Y CA 0.055 58.171 58.100 0.026 0.000 1.238 12 Y CB 0.667 39.192 38.460 0.108 0.000 1.148 12 Y HN 0.481 nan 8.280 nan 0.000 0.525 13 G N -0.351 108.490 108.800 0.068 0.000 2.234 13 G HA2 -0.366 3.595 3.960 0.001 0.000 0.235 13 G HA3 -0.366 3.595 3.960 0.001 0.000 0.235 13 G C 0.666 175.506 174.900 -0.100 0.000 0.997 13 G CA 0.633 45.706 45.100 -0.044 0.000 0.623 13 G HN 0.508 nan 8.290 nan 0.000 0.514 14 H N 0.488 119.577 119.070 0.033 0.000 2.290 14 H HA 0.106 4.663 4.556 0.001 0.000 0.298 14 H C 2.739 178.076 175.328 0.014 0.000 1.087 14 H CA 1.704 57.767 56.048 0.025 0.000 1.291 14 H CB -0.126 29.663 29.762 0.045 0.000 1.369 14 H HN 0.382 nan 8.280 nan 0.000 0.492 15 I N 0.865 121.524 120.570 0.148 0.000 2.286 15 I HA -0.221 3.950 4.170 0.001 0.000 0.248 15 I C 2.382 178.453 176.117 -0.077 0.000 1.115 15 I CA 1.337 62.702 61.300 0.109 0.000 1.392 15 I CB -0.882 37.177 38.000 0.097 0.000 1.065 15 I HN 0.461 nan 8.210 nan 0.000 0.418 16 E N 0.653 120.717 120.200 -0.227 0.000 2.058 16 E HA -0.214 4.137 4.350 0.001 0.000 0.194 16 E C 2.046 178.458 176.600 -0.314 0.000 0.997 16 E CA 2.086 58.176 56.400 -0.517 0.000 0.801 16 E CB 0.147 29.704 29.700 -0.240 0.000 0.746 16 E HN 0.398 nan 8.360 nan 0.000 0.450 17 T N 1.263 115.719 114.554 -0.163 0.000 2.708 17 T HA -0.163 4.188 4.350 0.001 0.000 0.266 17 T C 1.859 176.490 174.700 -0.115 0.000 1.037 17 T CA 1.475 63.502 62.100 -0.120 0.000 1.146 17 T CB -0.102 68.715 68.868 -0.086 0.000 0.865 17 T HN 0.186 nan 8.240 nan 0.000 0.435 18 M N 1.165 120.725 119.600 -0.066 0.000 2.149 18 M HA -0.040 4.441 4.480 0.001 0.000 0.261 18 M C 2.818 178.951 176.300 -0.278 0.000 1.064 18 M CA 1.445 56.685 55.300 -0.099 0.000 1.102 18 M CB -1.359 31.288 32.600 0.077 0.000 1.369 18 M HN 0.328 nan 8.290 nan 0.000 0.408 19 A N 0.198 122.905 122.820 -0.188 0.000 1.933 19 A HA -0.157 4.163 4.320 0.001 0.000 0.218 19 A C 2.246 179.691 177.584 -0.232 0.000 1.175 19 A CA 1.264 53.168 52.037 -0.221 0.000 0.628 19 A CB -0.432 18.413 19.000 -0.258 0.000 0.814 19 A HN 0.346 nan 8.150 nan 0.000 0.444 20 R N -0.281 120.094 120.500 -0.208 0.000 2.092 20 R HA -0.011 4.330 4.340 0.001 0.000 0.231 20 R C 2.380 178.597 176.300 -0.137 0.000 1.119 20 R CA 1.338 57.350 56.100 -0.146 0.000 0.970 20 R CB -1.225 29.004 30.300 -0.118 0.000 0.864 20 R HN 0.526 nan 8.270 nan 0.000 0.440 21 A N 0.805 123.530 122.820 -0.158 0.000 1.902 21 A HA -0.098 4.223 4.320 0.001 0.000 0.217 21 A C 2.490 179.969 177.584 -0.174 0.000 1.181 21 A CA 1.507 53.459 52.037 -0.143 0.000 0.623 21 A CB -0.561 18.359 19.000 -0.133 0.000 0.818 21 A HN 0.084 nan 8.150 nan 0.000 0.443 22 V N -0.091 119.655 119.914 -0.280 0.000 2.261 22 V HA -0.256 3.865 4.120 0.001 0.000 0.246 22 V C 3.072 179.061 176.094 -0.175 0.000 1.047 22 V CA 2.005 64.127 62.300 -0.297 0.000 1.015 22 V CB -1.308 30.189 31.823 -0.543 0.000 0.642 22 V HN 0.611 nan 8.190 nan 0.000 0.446 23 A N -0.496 122.237 122.820 -0.145 0.000 1.940 23 A HA -0.286 4.034 4.320 0.001 0.000 0.219 23 A C 2.316 179.858 177.584 -0.070 0.000 1.176 23 A CA 2.061 54.045 52.037 -0.088 0.000 0.631 23 A CB -0.510 18.450 19.000 -0.067 0.000 0.814 23 A HN 0.661 nan 8.150 nan 0.000 0.446 24 E N -0.451 119.704 120.200 -0.075 0.000 2.106 24 E HA -0.090 4.260 4.350 0.001 0.000 0.192 24 E C 2.075 178.647 176.600 -0.047 0.000 0.984 24 E CA 0.983 57.351 56.400 -0.054 0.000 0.806 24 E CB -0.416 29.251 29.700 -0.054 0.000 0.750 24 E HN 0.493 nan 8.360 nan 0.000 0.458 25 G N 0.897 109.660 108.800 -0.061 0.000 2.421 25 G HA2 -0.251 3.710 3.960 0.001 0.000 0.216 25 G HA3 -0.251 3.710 3.960 0.001 0.000 0.216 25 G C 1.672 176.541 174.900 -0.053 0.000 1.171 25 G CA 0.952 46.021 45.100 -0.051 0.000 0.775 25 G HN 0.403 nan 8.290 nan 0.000 0.543 26 A N 1.161 123.943 122.820 -0.064 0.000 2.019 26 A HA 0.014 4.334 4.320 0.001 0.000 0.219 26 A C 2.677 180.239 177.584 -0.037 0.000 1.164 26 A CA 2.339 54.343 52.037 -0.056 0.000 0.644 26 A CB -0.580 18.385 19.000 -0.059 0.000 0.805 26 A HN 0.736 nan 8.150 nan 0.000 0.449 27 S N -0.481 115.200 115.700 -0.032 0.000 2.453 27 S HA -0.085 4.386 4.470 0.001 0.000 0.231 27 S C 1.592 176.183 174.600 -0.014 0.000 1.005 27 S CA 1.016 59.204 58.200 -0.020 0.000 0.949 27 S CB -0.171 63.018 63.200 -0.019 0.000 0.774 27 S HN 0.383 nan 8.310 nan 0.000 0.510 28 K N 1.411 121.802 120.400 -0.015 0.000 2.280 28 K HA 0.157 4.478 4.320 0.001 0.000 0.202 28 K C 0.323 176.920 176.600 -0.004 0.000 1.047 28 K CA 0.233 56.517 56.287 -0.006 0.000 0.942 28 K CB -0.898 31.602 32.500 -0.001 0.000 0.739 28 K HN 0.372 nan 8.250 nan 0.000 0.457 29 V N 3.318 123.225 119.914 -0.011 0.000 2.389 29 V HA -0.003 4.118 4.120 0.001 0.000 0.264 29 V C 0.887 176.976 176.094 -0.007 0.000 1.049 29 V CA -0.200 62.094 62.300 -0.010 0.000 0.932 29 V CB 1.113 32.923 31.823 -0.022 0.000 1.011 29 V HN 0.120 nan 8.190 nan 0.000 0.475 30 D N 4.933 125.331 120.400 -0.003 0.000 2.123 30 D HA -0.123 4.518 4.640 0.001 0.000 0.196 30 D C 2.075 178.374 176.300 -0.003 0.000 0.992 30 D CA 1.731 55.730 54.000 -0.002 0.000 0.833 30 D CB 0.006 40.806 40.800 0.000 0.000 0.954 30 D HN 0.706 nan 8.370 nan 0.000 0.455 31 G N -0.260 108.537 108.800 -0.005 0.000 2.848 31 G HA2 0.229 4.190 3.960 0.001 0.000 0.208 31 G HA3 0.229 4.190 3.960 0.001 0.000 0.208 31 G C 0.364 175.261 174.900 -0.004 0.000 1.152 31 G CA 0.351 45.448 45.100 -0.005 0.000 0.789 31 G HN 0.356 nan 8.290 nan 0.000 0.531 32 A N 0.384 123.201 122.820 -0.004 0.000 2.260 32 A HA 0.604 4.925 4.320 0.001 0.000 0.314 32 A C -0.148 177.441 177.584 0.007 0.000 1.257 32 A CA -0.570 51.467 52.037 -0.001 0.000 0.871 32 A CB 0.698 19.692 19.000 -0.010 0.000 1.166 32 A HN 0.232 nan 8.150 nan 0.000 0.522 33 E N 2.845 123.057 120.200 0.020 0.000 2.115 33 E HA 0.467 4.817 4.350 0.001 0.000 0.282 33 E C -1.245 175.388 176.600 0.054 0.000 0.987 33 E CA -0.309 56.110 56.400 0.032 0.000 0.797 33 E CB 0.935 30.655 29.700 0.033 0.000 1.086 33 E HN 0.410 nan 8.360 nan 0.000 0.397 34 V N 4.964 124.900 119.914 0.037 0.000 2.435 34 V HA 0.370 4.491 4.120 0.001 0.000 0.290 34 V C -0.213 175.902 176.094 0.034 0.000 1.030 34 V CA -0.736 61.579 62.300 0.025 0.000 0.881 34 V CB 1.642 33.462 31.823 -0.005 0.000 0.983 34 V HN 0.457 nan 8.190 nan 0.000 0.445 35 V N 4.900 124.829 119.914 0.024 0.000 2.656 35 V HA 0.516 4.637 4.120 0.001 0.000 0.307 35 V C -0.426 175.644 176.094 -0.041 0.000 1.051 35 V CA -0.693 61.618 62.300 0.018 0.000 0.893 35 V CB 2.213 34.089 31.823 0.088 0.000 0.999 35 V HN 0.579 nan 8.190 nan 0.000 0.426 36 V N 4.906 124.819 119.914 -0.002 0.000 2.357 36 V HA 0.553 4.673 4.120 0.001 0.000 0.284 36 V C -0.041 176.079 176.094 0.043 0.000 1.018 36 V CA -0.581 61.739 62.300 0.034 0.000 0.841 36 V CB 1.370 33.233 31.823 0.066 0.000 0.991 36 V HN 0.876 nan 8.190 nan 0.000 0.437 37 K N 4.174 124.575 120.400 0.001 0.000 2.444 37 K HA 0.712 5.033 4.320 0.001 0.000 0.252 37 K C -0.752 175.687 176.600 -0.269 0.000 0.993 37 K CA -1.066 55.168 56.287 -0.088 0.000 0.847 37 K CB 3.225 35.653 32.500 -0.119 0.000 1.340 37 K HN 0.764 nan 8.250 nan 0.000 0.446 38 R N -0.696 119.553 120.500 -0.419 0.000 2.732 38 R HA 0.543 4.884 4.340 0.001 0.000 0.278 38 R C -0.060 175.941 176.300 -0.498 0.000 0.976 38 R CA -0.898 54.760 56.100 -0.738 0.000 0.963 38 R CB 0.962 30.738 30.300 -0.872 0.000 1.150 38 R HN 0.380 nan 8.270 nan 0.000 0.478 39 V N -1.400 118.211 119.914 -0.505 0.000 2.834 39 V HA 0.410 4.531 4.120 0.001 0.000 0.301 39 V C -2.273 173.717 176.094 -0.172 0.000 1.066 39 V CA -2.193 59.844 62.300 -0.440 0.000 1.052 39 V CB 0.230 31.747 31.823 -0.511 0.000 1.021 39 V HN 0.695 nan 8.190 nan 0.000 0.480 40 P HA 0.166 nan 4.420 nan 0.000 0.266 40 P C -0.397 176.884 177.300 -0.031 0.000 1.195 40 P CA 0.145 63.225 63.100 -0.034 0.000 0.768 40 P CB 0.319 32.032 31.700 0.022 0.000 0.838 41 E N 1.390 121.552 120.200 -0.063 0.000 2.413 41 E HA 0.034 4.384 4.350 0.001 0.000 0.263 41 E C 0.800 177.357 176.600 -0.071 0.000 1.015 41 E CA 0.541 56.900 56.400 -0.069 0.000 0.916 41 E CB 0.205 29.753 29.700 -0.254 0.000 0.947 41 E HN 0.516 nan 8.360 nan 0.000 0.440 42 T N 0.800 115.312 114.554 -0.069 0.000 2.990 42 T HA 0.230 4.580 4.350 0.001 0.000 0.249 42 T C 1.076 175.762 174.700 -0.023 0.000 1.039 42 T CA -0.246 61.823 62.100 -0.051 0.000 1.036 42 T CB 0.006 68.833 68.868 -0.069 0.000 0.994 42 T HN 0.371 nan 8.240 nan 0.000 0.489 43 M N 2.515 122.118 119.600 0.005 0.000 2.250 43 M HA 0.270 4.751 4.480 0.001 0.000 0.325 43 M C -2.317 174.008 176.300 0.043 0.000 1.084 43 M CA -1.739 53.593 55.300 0.053 0.000 1.161 43 M CB 0.043 32.734 32.600 0.151 0.000 1.481 43 M HN -0.035 nan 8.290 nan 0.000 0.449 44 P HA 0.045 nan 4.420 nan 0.000 0.265 44 P C -2.156 175.193 177.300 0.082 0.000 1.193 44 P CA -0.829 62.300 63.100 0.048 0.000 0.765 44 P CB -0.035 31.693 31.700 0.046 0.000 0.823 45 P HA -0.235 nan 4.420 nan 0.000 0.216 45 P C 1.495 178.878 177.300 0.138 0.000 1.150 45 P CA 1.495 64.640 63.100 0.076 0.000 0.843 45 P CB -0.196 31.518 31.700 0.025 0.000 0.787 46 Q N -0.200 119.658 119.800 0.097 0.000 2.172 46 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 46 Q C 2.022 178.081 176.000 0.099 0.000 0.964 46 Q CA 1.408 57.264 55.803 0.089 0.000 0.855 46 Q CB -1.319 27.454 28.738 0.058 0.000 0.918 46 Q HN 0.296 nan 8.270 nan 0.000 0.444 47 L N -0.396 120.891 121.223 0.107 0.000 2.131 47 L HA -0.014 4.326 4.340 0.001 0.000 0.206 47 L C 2.526 179.468 176.870 0.118 0.000 1.087 47 L CA 0.943 55.841 54.840 0.096 0.000 0.767 47 L CB -0.608 41.501 42.059 0.082 0.000 0.917 47 L HN 0.047 nan 8.230 nan 0.000 0.441 48 F N 1.607 121.569 119.950 0.021 0.000 2.065 48 F HA -0.294 4.234 4.527 0.001 0.000 0.298 48 F C 2.406 178.222 175.800 0.027 0.000 1.112 48 F CA 2.051 60.059 58.000 0.014 0.000 1.212 48 F CB 0.002 39.006 39.000 0.007 0.000 0.975 48 F HN 0.013 nan 8.300 nan 0.000 0.476 49 E N 0.134 120.452 120.200 0.197 0.000 2.047 49 E HA -0.228 4.122 4.350 0.001 0.000 0.191 49 E C 2.218 178.830 176.600 0.020 0.000 0.987 49 E CA 1.385 57.846 56.400 0.102 0.000 0.799 49 E CB -0.280 29.506 29.700 0.143 0.000 0.752 49 E HN 0.314 nan 8.360 nan 0.000 0.449 50 K N 0.312 120.733 120.400 0.036 0.000 2.103 50 K HA -0.139 4.182 4.320 0.001 0.000 0.207 50 K C 1.818 178.423 176.600 0.008 0.000 1.048 50 K CA 1.341 57.642 56.287 0.023 0.000 0.930 50 K CB -0.131 32.389 32.500 0.033 0.000 0.716 50 K HN 0.140 nan 8.250 nan 0.000 0.444 51 A N 0.137 122.951 122.820 -0.011 0.000 2.239 51 A HA 0.118 4.439 4.320 0.001 0.000 0.209 51 A C 1.237 178.858 177.584 0.061 0.000 1.171 51 A CA 1.045 53.093 52.037 0.017 0.000 0.768 51 A CB -0.478 18.530 19.000 0.013 0.000 0.790 51 A HN 0.596 nan 8.150 nan 0.000 0.478 52 G N -1.605 107.188 108.800 -0.013 0.000 2.137 52 G HA2 -0.003 3.958 3.960 0.001 0.000 0.237 52 G HA3 -0.003 3.958 3.960 0.001 0.000 0.237 52 G C 0.656 175.561 174.900 0.007 0.000 1.002 52 G CA 0.210 45.323 45.100 0.023 0.000 0.702 52 G HN 1.433 nan 8.290 nan 0.000 0.515 53 G N -0.187 108.357 108.800 -0.426 0.000 2.353 53 G HA2 0.390 4.350 3.960 0.001 0.000 0.239 53 G HA3 0.390 4.350 3.960 0.001 0.000 0.239 53 G C 0.282 174.992 174.900 -0.316 0.000 1.295 53 G CA 0.484 44.968 45.100 -1.026 0.000 0.884 53 G HN 0.706 nan 8.290 nan 0.000 0.537 54 K N 1.872 122.245 120.400 -0.046 0.000 2.312 54 K HA 0.225 4.546 4.320 0.001 0.000 0.287 54 K C 0.447 177.210 176.600 0.270 0.000 1.062 54 K CA -0.392 55.973 56.287 0.131 0.000 0.934 54 K CB 0.279 32.833 32.500 0.091 0.000 1.027 54 K HN 0.384 nan 8.250 nan 0.000 0.478 55 T N 4.442 119.123 114.554 0.212 0.000 2.928 55 T HA 0.026 4.377 4.350 0.001 0.000 0.305 55 T C -0.395 174.359 174.700 0.090 0.000 1.035 55 T CA 0.115 62.303 62.100 0.147 0.000 1.145 55 T CB 0.563 69.491 68.868 0.100 0.000 0.963 55 T HN 0.574 nan 8.240 nan 0.000 0.545 56 Q N 0.822 120.657 119.800 0.057 0.000 2.323 56 Q HA 0.336 4.677 4.340 0.001 0.000 0.271 56 Q C 1.134 177.156 176.000 0.037 0.000 1.048 56 Q CA -0.699 55.139 55.803 0.058 0.000 0.792 56 Q CB 1.679 30.474 28.738 0.094 0.000 1.280 56 Q HN 0.819 nan 8.270 nan 0.000 0.441 57 T N -1.670 112.910 114.554 0.042 0.000 2.995 57 T HA 0.073 4.424 4.350 0.001 0.000 0.269 57 T C 0.986 175.705 174.700 0.032 0.000 1.091 57 T CA 0.382 62.500 62.100 0.029 0.000 1.128 57 T CB 0.008 68.891 68.868 0.025 0.000 0.891 57 T HN 0.608 nan 8.240 nan 0.000 0.492 58 A N 3.542 126.399 122.820 0.062 0.000 2.540 58 A HA 0.447 4.768 4.320 0.001 0.000 0.239 58 A C -2.031 175.553 177.584 -0.000 0.000 1.061 58 A CA -1.151 50.922 52.037 0.060 0.000 0.758 58 A CB -0.335 18.760 19.000 0.157 0.000 0.991 58 A HN 0.319 nan 8.150 nan 0.000 0.502 59 P HA 0.236 nan 4.420 nan 0.000 0.270 59 P C -0.607 176.660 177.300 -0.055 0.000 1.223 59 P CA -0.247 62.842 63.100 -0.018 0.000 0.785 59 P CB 0.423 32.124 31.700 0.002 0.000 0.923 60 V N 1.554 121.438 119.914 -0.049 0.000 2.432 60 V HA 0.446 4.566 4.120 0.001 0.000 0.275 60 V C 0.720 176.801 176.094 -0.022 0.000 1.043 60 V CA -0.535 61.725 62.300 -0.067 0.000 0.925 60 V CB 0.530 32.325 31.823 -0.046 0.000 0.985 60 V HN 0.683 nan 8.190 nan 0.000 0.466 61 A N 4.027 126.821 122.820 -0.043 0.000 2.322 61 A HA 0.683 5.004 4.320 0.001 0.000 0.269 61 A C 0.578 178.296 177.584 0.224 0.000 1.094 61 A CA -0.068 52.002 52.037 0.056 0.000 0.807 61 A CB 0.524 19.511 19.000 -0.022 0.000 1.047 61 A HN 0.971 nan 8.150 nan 0.000 0.487 62 T N -0.702 113.992 114.554 0.235 0.000 2.928 62 T HA 0.527 4.878 4.350 0.001 0.000 0.284 62 T C -2.124 172.735 174.700 0.265 0.000 1.008 62 T CA -1.706 60.536 62.100 0.236 0.000 1.057 62 T CB 1.308 70.244 68.868 0.113 0.000 1.018 62 T HN 0.277 nan 8.240 nan 0.000 0.493 63 P HA -0.112 nan 4.420 nan 0.000 0.216 63 P C 1.520 178.815 177.300 -0.008 0.000 1.153 63 P CA 1.059 63.998 63.100 -0.270 0.000 0.858 63 P CB 0.031 31.457 31.700 -0.457 0.000 0.789 64 Q N -0.016 119.795 119.800 0.019 0.000 2.135 64 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 64 Q C 1.961 178.015 176.000 0.090 0.000 0.981 64 Q CA 1.721 57.553 55.803 0.048 0.000 0.856 64 Q CB -1.030 27.730 28.738 0.036 0.000 0.902 64 Q HN 0.567 nan 8.270 nan 0.000 0.425 65 E N -0.378 119.903 120.200 0.135 0.000 2.482 65 E HA -0.110 4.241 4.350 0.001 0.000 0.196 65 E C 1.188 177.957 176.600 0.281 0.000 1.047 65 E CA 0.166 56.670 56.400 0.173 0.000 0.869 65 E CB -0.139 29.681 29.700 0.199 0.000 0.836 65 E HN 0.162 nan 8.360 nan 0.000 0.520 66 L N 1.728 123.104 121.223 0.254 0.000 2.081 66 L HA -0.170 4.171 4.340 0.001 0.000 0.212 66 L C 2.588 179.605 176.870 0.244 0.000 1.080 66 L CA 1.962 56.964 54.840 0.269 0.000 0.754 66 L CB -0.867 41.309 42.059 0.194 0.000 0.893 66 L HN 0.330 nan 8.230 nan 0.000 0.433 67 A N -0.924 121.981 122.820 0.141 0.000 2.076 67 A HA -0.195 4.126 4.320 0.001 0.000 0.220 67 A C 1.677 179.277 177.584 0.026 0.000 1.160 67 A CA 1.707 53.793 52.037 0.082 0.000 0.653 67 A CB -0.566 18.468 19.000 0.055 0.000 0.801 67 A HN 0.439 nan 8.150 nan 0.000 0.455 68 D N -1.811 118.567 120.400 -0.036 0.000 2.349 68 D HA 0.129 4.770 4.640 0.001 0.000 0.224 68 D C -0.438 175.557 176.300 -0.509 0.000 1.029 68 D CA 0.522 54.351 54.000 -0.285 0.000 0.879 68 D CB -0.086 40.448 40.800 -0.443 0.000 0.906 68 D HN 0.561 nan 8.370 nan 0.000 0.528 69 Y N 0.126 120.426 120.300 0.000 0.000 2.549 69 Y HA 0.236 4.787 4.550 0.001 0.000 0.339 69 Y C 1.286 177.181 175.900 -0.009 0.000 1.053 69 Y CA -1.000 57.093 58.100 -0.011 0.000 1.105 69 Y CB 1.491 39.934 38.460 -0.028 0.000 1.258 69 Y HN -0.292 nan 8.280 nan 0.000 0.478 70 D N 0.845 121.326 120.400 0.136 0.000 2.346 70 D HA 0.245 4.885 4.640 0.001 0.000 0.206 70 D C -0.088 176.251 176.300 0.065 0.000 1.001 70 D CA 0.630 54.672 54.000 0.071 0.000 0.871 70 D CB 0.584 41.406 40.800 0.036 0.000 0.943 70 D HN 0.447 nan 8.370 nan 0.000 0.518 71 A N 0.605 123.473 122.820 0.080 0.000 2.517 71 A HA 0.627 4.948 4.320 0.001 0.000 0.297 71 A C -1.304 176.260 177.584 -0.033 0.000 1.050 71 A CA -0.576 51.475 52.037 0.024 0.000 0.694 71 A CB 1.320 20.317 19.000 -0.005 0.000 1.277 71 A HN 0.010 nan 8.150 nan 0.000 0.400 72 I N 2.508 123.024 120.570 -0.091 0.000 2.466 72 I HA 0.426 4.597 4.170 0.001 0.000 0.289 72 I C -0.817 175.106 176.117 -0.325 0.000 1.026 72 I CA -0.296 60.795 61.300 -0.348 0.000 1.078 72 I CB 1.952 39.583 38.000 -0.616 0.000 1.249 72 I HN 0.512 nan 8.210 nan 0.000 0.429 73 I N 6.004 126.415 120.570 -0.265 0.000 2.330 73 I HA 0.346 4.517 4.170 0.001 0.000 0.289 73 I C -0.869 175.245 176.117 -0.005 0.000 1.001 73 I CA -0.402 60.910 61.300 0.021 0.000 1.193 73 I CB 0.684 38.770 38.000 0.143 0.000 1.345 73 I HN 0.319 nan 8.210 nan 0.000 0.461 74 F N 3.956 123.989 119.950 0.138 0.000 2.411 74 F HA 0.577 5.105 4.527 0.002 0.000 0.350 74 F C 1.007 176.585 175.800 -0.370 0.000 1.114 74 F CA -0.499 57.487 58.000 -0.024 0.000 1.135 74 F CB 1.552 40.552 39.000 0.001 0.000 1.120 74 F HN 0.404 nan 8.300 nan 0.000 0.495 75 G N 1.121 109.615 108.800 -0.509 0.000 2.470 75 G HA2 0.543 4.504 3.960 0.001 0.000 0.320 75 G HA3 0.543 4.504 3.960 0.001 0.000 0.320 75 G C -1.292 173.369 174.900 -0.399 0.000 1.245 75 G CA -0.605 43.692 45.100 -1.339 0.000 0.935 75 G HN 0.622 nan 8.290 nan 0.000 0.476 76 T N 2.953 117.339 114.554 -0.281 0.000 3.041 76 T HA 0.669 5.020 4.350 0.001 0.000 0.321 76 T C -2.924 171.774 174.700 -0.004 0.000 1.184 76 T CA -1.363 60.720 62.100 -0.030 0.000 1.050 76 T CB 2.471 71.336 68.868 -0.004 0.000 1.159 76 T HN 0.310 nan 8.240 nan 0.000 0.469 77 P HA 0.221 nan 4.420 nan 0.000 0.272 77 P C -0.168 177.141 177.300 0.015 0.000 1.230 77 P CA -0.101 63.034 63.100 0.059 0.000 0.788 77 P CB 0.344 32.112 31.700 0.114 0.000 0.949 78 T N 2.328 116.868 114.554 -0.022 0.000 2.907 78 T HA 0.210 4.561 4.350 0.001 0.000 0.298 78 T C 0.020 174.654 174.700 -0.110 0.000 1.017 78 T CA -0.476 61.591 62.100 -0.055 0.000 1.118 78 T CB -0.329 68.506 68.868 -0.055 0.000 0.948 78 T HN 0.185 nan 8.240 nan 0.000 0.531 79 R N 4.417 124.843 120.500 -0.123 0.000 2.352 79 R HA 0.219 4.559 4.340 0.001 0.000 0.304 79 R C -0.597 175.634 176.300 -0.114 0.000 1.104 79 R CA -0.631 55.324 56.100 -0.242 0.000 0.991 79 R CB -0.100 30.116 30.300 -0.141 0.000 1.140 79 R HN 0.819 nan 8.270 nan 0.000 0.540 80 F N 1.417 121.362 119.950 -0.009 0.000 3.027 80 F HA -0.261 4.267 4.527 0.001 0.000 0.276 80 F C 1.352 177.137 175.800 -0.026 0.000 0.967 80 F CA 1.331 59.321 58.000 -0.016 0.000 0.929 80 F CB -1.963 37.028 39.000 -0.015 0.000 0.873 80 F HN 0.915 nan 8.300 nan 0.000 0.787 81 G N -0.481 108.367 108.800 0.079 0.000 2.148 81 G HA2 -0.347 3.614 3.960 0.001 0.000 0.254 81 G HA3 -0.347 3.614 3.960 0.001 0.000 0.254 81 G C 0.220 175.118 174.900 -0.002 0.000 0.981 81 G CA 0.327 45.443 45.100 0.027 0.000 0.670 81 G HN 0.677 nan 8.290 nan 0.000 0.528 82 N N -0.496 118.207 118.700 0.006 0.000 2.457 82 N HA 0.678 5.418 4.740 0.001 0.000 0.290 82 N C 0.834 176.321 175.510 -0.038 0.000 1.232 82 N CA -0.616 52.421 53.050 -0.021 0.000 0.852 82 N CB 0.857 39.343 38.487 -0.002 0.000 1.313 82 N HN 0.441 nan 8.380 nan 0.000 0.522 83 M N 0.093 119.664 119.600 -0.050 0.000 2.219 83 M HA 0.169 4.650 4.480 0.001 0.000 0.307 83 M C 0.379 176.650 176.300 -0.048 0.000 1.116 83 M CA -0.154 55.117 55.300 -0.048 0.000 1.181 83 M CB 0.233 32.800 32.600 -0.055 0.000 1.410 83 M HN 0.419 nan 8.290 nan 0.000 0.454 84 S N 1.068 116.736 115.700 -0.053 0.000 2.592 84 S HA 0.377 4.848 4.470 0.001 0.000 0.271 84 S C 1.133 175.648 174.600 -0.141 0.000 1.326 84 S CA -0.450 57.689 58.200 -0.102 0.000 1.024 84 S CB 0.969 64.095 63.200 -0.124 0.000 0.921 84 S HN 0.916 nan 8.310 nan 0.000 0.527 85 G N 1.152 109.862 108.800 -0.150 0.000 2.442 85 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 85 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 85 G C 1.220 176.017 174.900 -0.172 0.000 1.141 85 G CA 0.961 45.985 45.100 -0.127 0.000 0.763 85 G HN 0.747 nan 8.290 nan 0.000 0.554 86 Q N -0.755 118.845 119.800 -0.334 0.000 2.050 86 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 86 Q C 2.397 178.292 176.000 -0.175 0.000 0.980 86 Q CA 1.644 57.224 55.803 -0.372 0.000 0.840 86 Q CB -0.367 27.832 28.738 -0.898 0.000 0.898 86 Q HN 0.496 nan 8.270 nan 0.000 0.424 87 M N 0.050 119.555 119.600 -0.158 0.000 2.099 87 M HA -0.073 4.407 4.480 0.001 0.000 0.262 87 M C 1.949 178.284 176.300 0.058 0.000 1.067 87 M CA 1.588 56.884 55.300 -0.006 0.000 1.124 87 M CB -0.118 32.483 32.600 0.002 0.000 1.353 87 M HN -0.020 nan 8.290 nan 0.000 0.410 88 R N -0.531 119.964 120.500 -0.009 0.000 2.083 88 R HA -0.096 4.245 4.340 0.001 0.000 0.237 88 R C 1.883 178.189 176.300 0.010 0.000 1.137 88 R CA 2.528 58.622 56.100 -0.009 0.000 0.951 88 R CB -1.206 29.069 30.300 -0.041 0.000 0.851 88 R HN 0.469 nan 8.270 nan 0.000 0.434 89 T N 0.526 115.083 114.554 0.004 0.000 2.652 89 T HA -0.173 4.178 4.350 0.001 0.000 0.267 89 T C 1.442 176.175 174.700 0.055 0.000 1.039 89 T CA 1.653 63.758 62.100 0.009 0.000 1.153 89 T CB -0.519 68.344 68.868 -0.008 0.000 0.863 89 T HN 0.281 nan 8.240 nan 0.000 0.428 90 F N 1.577 121.503 119.950 -0.040 0.000 2.065 90 F HA -0.097 4.431 4.527 0.002 0.000 0.298 90 F C 1.964 177.777 175.800 0.022 0.000 1.112 90 F CA 1.340 59.336 58.000 -0.007 0.000 1.212 90 F CB -0.401 38.600 39.000 0.001 0.000 0.975 90 F HN 0.058 nan 8.300 nan 0.000 0.476 91 L N -0.239 121.084 121.223 0.166 0.000 2.201 91 L HA -0.188 4.153 4.340 0.001 0.000 0.212 91 L C 1.658 178.525 176.870 -0.005 0.000 1.105 91 L CA 1.007 55.897 54.840 0.084 0.000 0.775 91 L CB -0.785 41.339 42.059 0.108 0.000 0.913 91 L HN 0.062 nan 8.230 nan 0.000 0.440 92 D N -0.073 120.307 120.400 -0.033 0.000 2.350 92 D HA -0.147 4.494 4.640 0.001 0.000 0.216 92 D C 1.722 177.976 176.300 -0.077 0.000 0.968 92 D CA 0.874 54.837 54.000 -0.061 0.000 0.894 92 D CB -0.006 40.758 40.800 -0.059 0.000 0.909 92 D HN 0.429 nan 8.370 nan 0.000 0.520 93 Q N -0.633 119.092 119.800 -0.124 0.000 2.280 93 Q HA 0.057 4.398 4.340 0.001 0.000 0.202 93 Q C 0.839 176.769 176.000 -0.117 0.000 0.903 93 Q CA 0.299 56.015 55.803 -0.145 0.000 0.948 93 Q CB 0.390 28.994 28.738 -0.223 0.000 1.058 93 Q HN 0.207 nan 8.270 nan 0.000 0.493 94 T N -4.453 110.080 114.554 -0.035 0.000 3.223 94 T HA 0.198 4.548 4.350 0.001 0.000 0.259 94 T C 1.518 176.356 174.700 0.230 0.000 1.015 94 T CA 0.175 62.333 62.100 0.097 0.000 0.908 94 T CB 0.586 69.564 68.868 0.183 0.000 1.054 94 T HN 0.228 nan 8.240 nan 0.000 0.567 95 G N 1.705 110.577 108.800 0.119 0.000 2.432 95 G HA2 0.036 3.997 3.960 0.001 0.000 0.219 95 G HA3 0.036 3.997 3.960 0.001 0.000 0.219 95 G C 1.494 176.540 174.900 0.244 0.000 1.135 95 G CA 0.463 45.651 45.100 0.147 0.000 0.767 95 G HN 0.601 nan 8.290 nan 0.000 0.550 96 G N 0.934 109.830 108.800 0.159 0.000 2.418 96 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 96 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 96 G C 1.776 176.779 174.900 0.171 0.000 1.158 96 G CA 0.715 45.899 45.100 0.140 0.000 0.771 96 G HN 0.416 nan 8.290 nan 0.000 0.545 97 L N -1.300 120.051 121.223 0.212 0.000 2.046 97 L HA -0.044 4.297 4.340 0.001 0.000 0.208 97 L C 2.626 179.695 176.870 0.332 0.000 1.077 97 L CA 1.421 56.403 54.840 0.237 0.000 0.747 97 L CB -0.470 41.725 42.059 0.226 0.000 0.896 97 L HN 0.478 nan 8.230 nan 0.000 0.432 98 W N 1.073 122.534 121.300 0.270 0.000 2.335 98 W HA -0.251 4.408 4.660 -0.001 0.000 0.311 98 W C 2.484 179.046 176.519 0.072 0.000 1.213 98 W CA 1.960 59.372 57.345 0.111 0.000 1.274 98 W CB -0.096 29.268 29.460 -0.159 0.000 1.148 98 W HN 0.089 nan 8.180 nan 0.000 0.498 99 A N -0.337 122.575 122.820 0.153 0.000 2.066 99 A HA -0.113 4.208 4.320 0.001 0.000 0.218 99 A C 1.910 179.391 177.584 -0.172 0.000 1.157 99 A CA 1.820 53.804 52.037 -0.088 0.000 0.670 99 A CB -1.155 17.955 19.000 0.183 0.000 0.804 99 A HN 0.362 nan 8.150 nan 0.000 0.453 100 S N -2.080 113.577 115.700 -0.072 0.000 2.577 100 S HA 0.408 4.878 4.470 0.001 0.000 0.219 100 S C 1.256 175.808 174.600 -0.079 0.000 0.962 100 S CA 0.861 59.021 58.200 -0.067 0.000 0.921 100 S CB -0.290 62.905 63.200 -0.008 0.000 0.789 100 S HN 1.808 nan 8.310 nan 0.000 0.497 101 G N 0.972 109.701 108.800 -0.118 0.000 2.179 101 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 101 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 101 G C 0.950 175.899 174.900 0.082 0.000 1.010 101 G CA 0.151 45.221 45.100 -0.052 0.000 0.736 101 G HN 1.185 nan 8.290 nan 0.000 0.513 102 A N -0.821 122.058 122.820 0.099 0.000 2.070 102 A HA 0.340 4.661 4.320 0.001 0.000 0.220 102 A C 2.094 179.753 177.584 0.124 0.000 1.159 102 A CA 1.624 53.721 52.037 0.100 0.000 0.656 102 A CB -0.117 18.936 19.000 0.089 0.000 0.800 102 A HN 0.933 nan 8.150 nan 0.000 0.453 103 L N -2.192 119.135 121.223 0.174 0.000 2.808 103 L HA 0.242 4.583 4.340 0.001 0.000 0.246 103 L C 0.291 177.257 176.870 0.160 0.000 1.153 103 L CA -0.593 54.327 54.840 0.133 0.000 0.956 103 L CB -0.188 41.886 42.059 0.025 0.000 1.270 103 L HN 0.375 nan 8.230 nan 0.000 0.528 104 Y N 1.448 121.796 120.300 0.081 0.000 2.620 104 Y HA 0.258 4.809 4.550 0.001 0.000 0.330 104 Y C 1.542 177.466 175.900 0.041 0.000 1.186 104 Y CA 1.179 59.314 58.100 0.058 0.000 1.467 104 Y CB 0.850 39.316 38.460 0.010 0.000 1.262 104 Y HN 0.278 nan 8.280 nan 0.000 0.550 105 G N 3.828 112.471 108.800 -0.261 0.000 2.189 105 G HA2 -0.331 3.630 3.960 0.001 0.000 0.267 105 G HA3 -0.331 3.630 3.960 0.001 0.000 0.267 105 G C 0.350 175.236 174.900 -0.023 0.000 0.975 105 G CA 0.372 45.421 45.100 -0.085 0.000 0.644 105 G HN 0.581 nan 8.290 nan 0.000 0.537 106 K N 0.021 120.424 120.400 0.004 0.000 2.258 106 K HA 0.522 4.843 4.320 0.001 0.000 0.264 106 K C 0.860 177.468 176.600 0.015 0.000 1.007 106 K CA -0.453 55.851 56.287 0.028 0.000 0.941 106 K CB 0.743 33.281 32.500 0.064 0.000 0.966 106 K HN 0.231 nan 8.250 nan 0.000 0.480 107 L N 1.662 122.895 121.223 0.017 0.000 2.371 107 L HA 0.345 4.686 4.340 0.001 0.000 0.272 107 L C 0.060 176.973 176.870 0.072 0.000 1.124 107 L CA -0.357 54.490 54.840 0.012 0.000 0.816 107 L CB 1.066 43.113 42.059 -0.020 0.000 1.129 107 L HN 0.692 nan 8.230 nan 0.000 0.448 108 A N 2.427 125.308 122.820 0.100 0.000 2.422 108 A HA 0.771 5.092 4.320 0.001 0.000 0.302 108 A C -0.795 176.924 177.584 0.224 0.000 1.041 108 A CA -0.388 51.797 52.037 0.246 0.000 0.708 108 A CB 2.090 21.289 19.000 0.331 0.000 1.257 108 A HN 0.537 nan 8.150 nan 0.000 0.414 109 S N 0.008 115.916 115.700 0.345 0.000 2.579 109 S HA 0.768 5.239 4.470 0.001 0.000 0.272 109 S C -1.547 173.347 174.600 0.491 0.000 1.141 109 S CA -0.338 58.082 58.200 0.367 0.000 0.843 109 S CB 1.685 65.041 63.200 0.259 0.000 1.122 109 S HN 1.189 nan 8.310 nan 0.000 0.468 110 V N 3.901 124.114 119.914 0.498 0.000 2.760 110 V HA 0.684 4.805 4.120 0.001 0.000 0.309 110 V C -0.960 175.374 176.094 0.401 0.000 1.077 110 V CA -0.762 61.780 62.300 0.404 0.000 0.910 110 V CB 1.290 33.280 31.823 0.279 0.000 1.008 110 V HN 0.811 nan 8.190 nan 0.000 0.424 111 F N 1.619 121.667 119.950 0.164 0.000 2.593 111 F HA 0.954 5.481 4.527 0.001 0.000 0.320 111 F C 0.014 175.865 175.800 0.085 0.000 1.060 111 F CA -0.613 57.451 58.000 0.106 0.000 0.940 111 F CB 2.039 41.088 39.000 0.081 0.000 1.268 111 F HN 0.468 nan 8.300 nan 0.000 0.475 112 S N 0.206 116.007 115.700 0.168 0.000 2.911 112 S HA 0.825 5.296 4.470 0.001 0.000 0.319 112 S C -1.411 173.245 174.600 0.093 0.000 1.154 112 S CA -0.327 57.902 58.200 0.050 0.000 0.857 112 S CB 1.596 64.803 63.200 0.011 0.000 1.279 112 S HN 1.086 nan 8.310 nan 0.000 0.593 113 S N 0.255 115.981 115.700 0.043 0.000 2.560 113 S HA 0.602 5.072 4.470 0.001 0.000 0.283 113 S C -1.247 173.345 174.600 -0.012 0.000 1.141 113 S CA 0.040 58.258 58.200 0.031 0.000 0.902 113 S CB 0.921 64.154 63.200 0.056 0.000 1.104 113 S HN 1.225 nan 8.310 nan 0.000 0.454 114 T N 0.691 115.221 114.554 -0.040 0.000 2.841 114 T HA 0.702 5.053 4.350 0.001 0.000 0.296 114 T C 1.141 175.787 174.700 -0.090 0.000 1.166 114 T CA -0.150 61.915 62.100 -0.058 0.000 1.007 114 T CB 0.976 69.821 68.868 -0.038 0.000 1.253 114 T HN 0.893 nan 8.240 nan 0.000 0.511 115 G N 0.230 108.978 108.800 -0.087 0.000 2.404 115 G HA2 0.152 4.113 3.960 0.001 0.000 0.213 115 G HA3 0.152 4.113 3.960 0.001 0.000 0.213 115 G C 1.093 175.953 174.900 -0.067 0.000 1.189 115 G CA 1.122 46.164 45.100 -0.097 0.000 0.796 115 G HN 1.268 nan 8.290 nan 0.000 0.532 116 T N -3.868 110.662 114.554 -0.041 0.000 3.288 116 T HA 0.498 4.848 4.350 0.001 0.000 0.293 116 T C 1.434 176.126 174.700 -0.014 0.000 1.008 116 T CA 0.637 62.722 62.100 -0.025 0.000 0.929 116 T CB 0.649 69.508 68.868 -0.014 0.000 1.152 116 T HN 1.386 nan 8.240 nan 0.000 0.517 117 G N 1.131 109.921 108.800 -0.017 0.000 2.358 117 G HA2 -0.125 3.836 3.960 0.001 0.000 0.224 117 G HA3 -0.125 3.836 3.960 0.001 0.000 0.224 117 G C 0.640 175.541 174.900 0.001 0.000 1.073 117 G CA -0.219 44.877 45.100 -0.006 0.000 0.635 117 G HN 1.171 nan 8.290 nan 0.000 0.509 118 G N -0.123 108.681 108.800 0.006 0.000 2.313 118 G HA2 0.520 4.480 3.960 0.001 0.000 0.250 118 G HA3 0.520 4.480 3.960 0.001 0.000 0.250 118 G C 1.440 176.349 174.900 0.015 0.000 1.281 118 G CA 1.775 46.885 45.100 0.016 0.000 0.917 118 G HN 2.058 nan 8.290 nan 0.000 0.501 119 G N 1.797 110.604 108.800 0.012 0.000 2.176 119 G HA2 -0.310 3.650 3.960 0.001 0.000 0.232 119 G HA3 -0.310 3.650 3.960 0.001 0.000 0.232 119 G C 1.192 176.084 174.900 -0.015 0.000 0.986 119 G CA 0.903 46.005 45.100 0.003 0.000 0.643 119 G HN 1.050 nan 8.290 nan 0.000 0.522 120 Q N 0.119 119.915 119.800 -0.006 0.000 2.167 120 Q HA 0.048 4.388 4.340 0.001 0.000 0.202 120 Q C 1.936 177.931 176.000 -0.009 0.000 0.970 120 Q CA 1.672 57.472 55.803 -0.005 0.000 0.855 120 Q CB -0.330 28.414 28.738 0.010 0.000 0.911 120 Q HN 0.644 nan 8.270 nan 0.000 0.438 121 E N 0.782 120.986 120.200 0.007 0.000 2.046 121 E HA -0.140 4.211 4.350 0.001 0.000 0.190 121 E C 2.298 178.781 176.600 -0.196 0.000 0.982 121 E CA 0.946 57.343 56.400 -0.004 0.000 0.800 121 E CB 0.029 29.789 29.700 0.100 0.000 0.756 121 E HN 0.377 nan 8.360 nan 0.000 0.449 122 Q N 0.308 120.022 119.800 -0.142 0.000 2.170 122 Q HA -0.114 4.227 4.340 0.001 0.000 0.203 122 Q C 2.234 178.131 176.000 -0.171 0.000 0.976 122 Q CA 1.369 57.075 55.803 -0.163 0.000 0.858 122 Q CB -0.507 28.180 28.738 -0.085 0.000 0.907 122 Q HN 0.291 nan 8.270 nan 0.000 0.433 123 T N 1.525 115.998 114.554 -0.133 0.000 2.777 123 T HA -0.062 4.288 4.350 0.001 0.000 0.266 123 T C 2.073 176.658 174.700 -0.191 0.000 1.040 123 T CA 0.924 62.950 62.100 -0.123 0.000 1.141 123 T CB -0.161 68.660 68.868 -0.079 0.000 0.868 123 T HN 0.186 nan 8.240 nan 0.000 0.444 124 I N 1.744 122.160 120.570 -0.256 0.000 2.202 124 I HA -0.172 3.999 4.170 0.001 0.000 0.242 124 I C 2.973 178.626 176.117 -0.772 0.000 1.091 124 I CA 1.603 62.657 61.300 -0.409 0.000 1.368 124 I CB -0.668 37.120 38.000 -0.353 0.000 1.058 124 I HN 0.386 nan 8.210 nan 0.000 0.410 125 T N -1.942 112.109 114.554 -0.839 0.000 2.904 125 T HA -0.094 4.256 4.350 0.001 0.000 0.267 125 T C 1.940 176.459 174.700 -0.301 0.000 1.059 125 T CA 1.068 62.654 62.100 -0.857 0.000 1.137 125 T CB -0.591 67.826 68.868 -0.753 0.000 0.879 125 T HN 0.425 nan 8.240 nan 0.000 0.467 126 S N 1.120 116.681 115.700 -0.232 0.000 2.423 126 S HA -0.092 4.379 4.470 0.001 0.000 0.231 126 S C 2.033 176.591 174.600 -0.070 0.000 1.014 126 S CA 1.151 59.287 58.200 -0.106 0.000 0.965 126 S CB -1.217 61.928 63.200 -0.092 0.000 0.785 126 S HN 0.548 nan 8.310 nan 0.000 0.495 127 T N 0.829 115.318 114.554 -0.109 0.000 2.812 127 T HA -0.020 4.331 4.350 0.001 0.000 0.264 127 T C 1.265 176.010 174.700 0.075 0.000 1.042 127 T CA 1.001 63.061 62.100 -0.066 0.000 1.140 127 T CB -0.405 68.403 68.868 -0.100 0.000 0.870 127 T HN 0.489 nan 8.240 nan 0.000 0.445 128 W N 2.133 123.397 121.300 -0.060 0.000 2.305 128 W HA -0.144 4.517 4.660 0.001 0.000 0.308 128 W C 2.599 179.116 176.519 -0.003 0.000 1.226 128 W CA 0.845 58.175 57.345 -0.025 0.000 1.253 128 W CB -1.837 27.617 29.460 -0.009 0.000 1.146 128 W HN 0.265 nan 8.180 nan 0.000 0.507 129 T N -0.412 114.287 114.554 0.241 0.000 2.699 129 T HA -0.209 4.142 4.350 0.001 0.000 0.268 129 T C 1.718 176.546 174.700 0.213 0.000 1.036 129 T CA 2.516 64.733 62.100 0.195 0.000 1.147 129 T CB -0.711 68.228 68.868 0.118 0.000 0.862 129 T HN 0.083 nan 8.240 nan 0.000 0.446 130 T N 2.095 116.705 114.554 0.094 0.000 2.777 130 T HA -0.004 4.347 4.350 0.001 0.000 0.266 130 T C 1.839 176.637 174.700 0.163 0.000 1.040 130 T CA 0.663 62.797 62.100 0.056 0.000 1.141 130 T CB -0.337 68.507 68.868 -0.039 0.000 0.868 130 T HN 0.076 nan 8.240 nan 0.000 0.444 131 L N 1.324 122.610 121.223 0.105 0.000 2.079 131 L HA 0.022 4.363 4.340 0.001 0.000 0.210 131 L C 2.775 179.744 176.870 0.165 0.000 1.081 131 L CA 1.440 56.350 54.840 0.117 0.000 0.752 131 L CB -1.498 40.596 42.059 0.058 0.000 0.896 131 L HN 0.232 nan 8.230 nan 0.000 0.433 132 A N -1.616 121.293 122.820 0.148 0.000 1.930 132 A HA -0.207 4.114 4.320 0.001 0.000 0.217 132 A C 2.201 179.854 177.584 0.115 0.000 1.175 132 A CA 1.244 53.336 52.037 0.092 0.000 0.627 132 A CB -0.779 18.263 19.000 0.069 0.000 0.815 132 A HN 0.518 nan 8.150 nan 0.000 0.443 133 H N -1.367 117.763 119.070 0.100 0.000 2.422 133 H HA -0.134 4.423 4.556 0.001 0.000 0.298 133 H C 1.352 176.836 175.328 0.260 0.000 1.098 133 H CA 1.599 57.726 56.048 0.132 0.000 1.315 133 H CB -0.099 29.656 29.762 -0.012 0.000 1.382 133 H HN 0.582 nan 8.280 nan 0.000 0.523 134 H N -0.186 119.105 119.070 0.368 0.000 2.556 134 H HA 0.019 4.577 4.556 0.002 0.000 0.268 134 H C 1.333 176.732 175.328 0.118 0.000 0.996 134 H CA 0.747 56.985 56.048 0.317 0.000 1.157 134 H CB 0.154 30.062 29.762 0.243 0.000 1.355 134 H HN 0.587 nan 8.280 nan 0.000 0.597 135 G N 1.244 110.088 108.800 0.075 0.000 2.198 135 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 135 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 135 G C 0.354 175.008 174.900 -0.409 0.000 1.025 135 G CA 0.327 45.201 45.100 -0.376 0.000 0.769 135 G HN 0.263 nan 8.290 nan 0.000 0.507 136 M N -0.089 119.447 119.600 -0.106 0.000 2.250 136 M HA 0.400 4.881 4.480 0.001 0.000 0.344 136 M C 0.787 177.021 176.300 -0.109 0.000 1.150 136 M CA -0.449 54.810 55.300 -0.070 0.000 1.147 136 M CB 1.406 34.043 32.600 0.062 0.000 1.498 136 M HN -0.098 nan 8.290 nan 0.000 0.461 137 V N 4.120 123.973 119.914 -0.101 0.000 2.488 137 V HA 0.228 4.349 4.120 0.001 0.000 0.277 137 V C 0.111 176.139 176.094 -0.109 0.000 1.046 137 V CA -0.160 62.074 62.300 -0.110 0.000 0.986 137 V CB 0.603 32.373 31.823 -0.088 0.000 0.989 137 V HN 0.604 nan 8.190 nan 0.000 0.475 138 I N 5.316 125.775 120.570 -0.185 0.000 2.353 138 I HA 0.339 4.510 4.170 0.001 0.000 0.293 138 I C -0.362 175.592 176.117 -0.271 0.000 0.992 138 I CA -0.398 60.719 61.300 -0.305 0.000 1.268 138 I CB 1.735 39.368 38.000 -0.613 0.000 1.387 138 I HN 0.284 nan 8.210 nan 0.000 0.478 139 V N 8.396 128.226 119.914 -0.140 0.000 2.284 139 V HA 0.312 4.433 4.120 0.001 0.000 0.274 139 V C -2.042 174.145 176.094 0.155 0.000 1.023 139 V CA -1.499 60.810 62.300 0.016 0.000 0.808 139 V CB 0.740 32.583 31.823 0.033 0.000 1.035 139 V HN 0.585 nan 8.190 nan 0.000 0.445 140 P HA 0.364 nan 4.420 nan 0.000 0.276 140 P C 0.857 178.336 177.300 0.299 0.000 1.261 140 P CA -0.387 62.925 63.100 0.353 0.000 0.800 140 P CB 1.597 33.516 31.700 0.366 0.000 1.066 141 I N -3.764 116.936 120.570 0.217 0.000 3.645 141 I HA 0.270 4.441 4.170 0.001 0.000 0.300 141 I C 1.124 177.224 176.117 -0.027 0.000 1.260 141 I CA 0.268 61.639 61.300 0.118 0.000 1.365 141 I CB -0.668 37.439 38.000 0.178 0.000 1.077 141 I HN 0.509 nan 8.210 nan 0.000 0.439 142 G N 2.276 111.045 108.800 -0.052 0.000 2.582 142 G HA2 -0.361 3.600 3.960 0.001 0.000 0.288 142 G HA3 -0.361 3.600 3.960 0.001 0.000 0.288 142 G C -0.157 174.551 174.900 -0.320 0.000 1.247 142 G CA 0.828 45.876 45.100 -0.088 0.000 0.972 142 G HN 0.478 nan 8.290 nan 0.000 0.557 143 Y N 1.527 121.742 120.300 -0.141 0.000 2.720 143 Y HA 0.543 5.093 4.550 0.001 0.000 0.268 143 Y C 2.219 178.030 175.900 -0.148 0.000 1.142 143 Y CA 0.789 58.756 58.100 -0.222 0.000 1.193 143 Y CB 0.260 38.580 38.460 -0.233 0.000 1.176 143 Y HN 0.744 nan 8.280 nan 0.000 0.542 144 A N 0.405 123.125 122.820 -0.166 0.000 2.015 144 A HA 0.165 4.486 4.320 0.001 0.000 0.219 144 A C 1.586 178.870 177.584 -0.499 0.000 1.163 144 A CA 0.883 52.723 52.037 -0.329 0.000 0.646 144 A CB -0.484 18.209 19.000 -0.511 0.000 0.806 144 A HN 0.284 nan 8.150 nan 0.000 0.448 145 A N 0.198 122.684 122.820 -0.556 0.000 2.376 145 A HA 0.418 4.739 4.320 0.001 0.000 0.298 145 A C 0.954 178.469 177.584 -0.115 0.000 1.271 145 A CA -0.465 51.344 52.037 -0.380 0.000 0.926 145 A CB 0.187 19.018 19.000 -0.282 0.000 1.141 145 A HN 0.337 nan 8.150 nan 0.000 0.539 146 Q N 1.938 121.744 119.800 0.009 0.000 2.181 146 Q HA -0.200 4.140 4.340 0.001 0.000 0.205 146 Q C 1.184 177.315 176.000 0.218 0.000 0.980 146 Q CA 1.935 57.871 55.803 0.221 0.000 0.862 146 Q CB -0.213 28.589 28.738 0.107 0.000 0.905 146 Q HN 0.924 nan 8.270 nan 0.000 0.429 147 E N 0.515 120.751 120.200 0.059 0.000 2.267 147 E HA -0.115 4.236 4.350 0.001 0.000 0.197 147 E C 1.880 178.477 176.600 -0.006 0.000 0.998 147 E CA 0.430 56.849 56.400 0.033 0.000 0.830 147 E CB -0.298 29.401 29.700 -0.002 0.000 0.751 147 E HN 0.308 nan 8.360 nan 0.000 0.491 148 L N -0.628 120.532 121.223 -0.105 0.000 2.265 148 L HA -0.133 4.208 4.340 0.001 0.000 0.215 148 L C 1.383 178.114 176.870 -0.231 0.000 1.117 148 L CA 0.816 55.510 54.840 -0.244 0.000 0.782 148 L CB -0.249 41.531 42.059 -0.466 0.000 0.914 148 L HN 0.174 nan 8.230 nan 0.000 0.441 149 F N -1.196 118.795 119.950 0.070 0.000 2.664 149 F HA 0.015 4.543 4.527 0.001 0.000 0.296 149 F C 1.092 176.906 175.800 0.023 0.000 1.125 149 F CA -0.223 57.807 58.000 0.050 0.000 1.444 149 F CB -0.068 38.945 39.000 0.022 0.000 1.114 149 F HN -0.054 nan 8.300 nan 0.000 0.576 150 D N 0.959 121.449 120.400 0.151 0.000 2.338 150 D HA 0.109 4.750 4.640 0.001 0.000 0.255 150 D C 0.692 177.024 176.300 0.053 0.000 1.237 150 D CA 0.139 54.193 54.000 0.089 0.000 0.883 150 D CB 1.208 42.046 40.800 0.064 0.000 1.087 150 D HN 0.083 nan 8.370 nan 0.000 0.485 151 V N 1.695 121.639 119.914 0.051 0.000 3.271 151 V HA 0.139 4.260 4.120 0.001 0.000 0.327 151 V C 1.463 177.572 176.094 0.025 0.000 1.389 151 V CA 0.452 62.772 62.300 0.034 0.000 1.156 151 V CB -0.254 31.590 31.823 0.036 0.000 1.103 151 V HN 0.456 nan 8.190 nan 0.000 0.453 152 S N 0.502 116.217 115.700 0.025 0.000 2.470 152 S HA 0.091 4.562 4.470 0.001 0.000 0.225 152 S C 0.800 175.409 174.600 0.013 0.000 1.006 152 S CA 0.401 58.612 58.200 0.018 0.000 0.934 152 S CB -0.275 62.935 63.200 0.018 0.000 0.778 152 S HN 0.923 nan 8.310 nan 0.000 0.517 153 Q N -0.026 119.782 119.800 0.013 0.000 2.423 153 Q HA 0.678 5.019 4.340 0.001 0.000 0.278 153 Q C -1.345 174.660 176.000 0.008 0.000 1.097 153 Q CA -1.156 54.653 55.803 0.009 0.000 0.809 153 Q CB 1.859 30.603 28.738 0.009 0.000 1.391 153 Q HN -0.020 nan 8.270 nan 0.000 0.428 154 V N 2.400 122.318 119.914 0.006 0.000 2.540 154 V HA 0.173 4.294 4.120 0.001 0.000 0.297 154 V C -0.179 175.917 176.094 0.003 0.000 1.024 154 V CA 0.523 62.825 62.300 0.004 0.000 1.105 154 V CB -0.662 31.162 31.823 0.002 0.000 0.938 154 V HN 0.858 nan 8.190 nan 0.000 0.482 155 R N 3.670 124.170 120.500 0.000 0.000 2.594 155 R HA 0.674 5.014 4.340 0.001 0.000 0.265 155 R C -0.181 176.114 176.300 -0.008 0.000 1.070 155 R CA -0.245 55.853 56.100 -0.002 0.000 0.909 155 R CB 0.809 31.108 30.300 -0.002 0.000 1.243 155 R HN 0.677 nan 8.270 nan 0.000 0.455 156 G N 0.331 109.128 108.800 -0.004 0.000 2.653 156 G HA2 0.491 4.452 3.960 0.001 0.000 0.265 156 G HA3 0.491 4.452 3.960 0.001 0.000 0.265 156 G C 0.131 175.018 174.900 -0.022 0.000 1.237 156 G CA -0.375 44.721 45.100 -0.005 0.000 0.946 156 G HN 1.398 nan 8.290 nan 0.000 0.522 157 G N -1.684 107.100 108.800 -0.027 0.000 3.226 157 G HA2 0.495 4.456 3.960 0.001 0.000 0.685 157 G HA3 0.495 4.456 3.960 0.001 0.000 0.685 157 G C -0.326 174.498 174.900 -0.127 0.000 1.207 157 G CA 0.320 45.382 45.100 -0.064 0.000 0.877 157 G HN 1.954 nan 8.290 nan 0.000 0.585 158 T N 0.074 114.525 114.554 -0.172 0.000 2.865 158 T HA 0.853 5.203 4.350 0.001 0.000 0.294 158 T C -1.731 172.673 174.700 -0.492 0.000 1.119 158 T CA -0.842 61.062 62.100 -0.327 0.000 1.007 158 T CB 2.945 71.675 68.868 -0.229 0.000 1.225 158 T HN 0.362 nan 8.240 nan 0.000 0.515 159 P HA -0.069 nan 4.420 nan 0.000 0.222 159 P C 0.659 177.755 177.300 -0.340 0.000 1.147 159 P CA 1.046 63.704 63.100 -0.737 0.000 0.790 159 P CB -0.222 31.008 31.700 -0.784 0.000 0.780 160 Y N 0.227 120.540 120.300 0.021 0.000 2.420 160 Y HA 0.390 4.941 4.550 0.002 0.000 0.292 160 Y C 1.772 177.805 175.900 0.222 0.000 1.119 160 Y CA 0.363 58.563 58.100 0.166 0.000 1.229 160 Y CB -0.594 37.761 38.460 -0.176 0.000 1.026 160 Y HN -0.003 nan 8.280 nan 0.000 0.554 161 G N -1.238 107.676 108.800 0.190 0.000 2.340 161 G HA2 0.484 4.445 3.960 0.001 0.000 0.300 161 G HA3 0.484 4.445 3.960 0.001 0.000 0.300 161 G C -1.464 173.511 174.900 0.125 0.000 1.488 161 G CA -0.718 44.507 45.100 0.209 0.000 0.878 161 G HN 0.258 nan 8.290 nan 0.000 0.618 162 A N -0.031 122.878 122.820 0.147 0.000 2.445 162 A HA 0.802 5.122 4.320 0.001 0.000 0.242 162 A C 0.948 178.617 177.584 0.142 0.000 1.075 162 A CA 1.125 53.222 52.037 0.100 0.000 0.777 162 A CB 0.270 19.304 19.000 0.057 0.000 1.013 162 A HN 2.342 nan 8.150 nan 0.000 0.493 163 T N -1.398 113.207 114.554 0.086 0.000 2.843 163 T HA 0.705 5.056 4.350 0.001 0.000 0.302 163 T C -0.489 174.250 174.700 0.064 0.000 1.232 163 T CA -0.135 62.020 62.100 0.092 0.000 1.009 163 T CB 1.768 70.669 68.868 0.055 0.000 1.254 163 T HN 1.081 nan 8.240 nan 0.000 0.504 164 T N 0.718 115.312 114.554 0.067 0.000 2.906 164 T HA 0.673 5.024 4.350 0.001 0.000 0.295 164 T C -1.153 173.556 174.700 0.016 0.000 1.061 164 T CA -0.844 61.285 62.100 0.049 0.000 1.000 164 T CB 0.891 69.808 68.868 0.083 0.000 1.103 164 T HN 0.660 nan 8.240 nan 0.000 0.486 165 I N 3.995 124.567 120.570 0.002 0.000 2.307 165 I HA 0.397 4.568 4.170 0.001 0.000 0.289 165 I C 1.250 177.330 176.117 -0.061 0.000 1.021 165 I CA -0.586 60.695 61.300 -0.031 0.000 1.224 165 I CB 1.503 39.492 38.000 -0.019 0.000 1.376 165 I HN 0.849 nan 8.210 nan 0.000 0.470 166 A N 5.044 127.760 122.820 -0.173 0.000 2.169 166 A HA 0.445 4.766 4.320 0.001 0.000 0.212 166 A C 1.211 178.684 177.584 -0.186 0.000 1.153 166 A CA 0.563 52.378 52.037 -0.370 0.000 0.756 166 A CB -0.562 17.892 19.000 -0.910 0.000 0.813 166 A HN 0.996 nan 8.150 nan 0.000 0.471 167 G N -2.434 106.300 108.800 -0.110 0.000 2.731 167 G HA2 0.140 4.101 3.960 0.001 0.000 0.686 167 G HA3 0.140 4.101 3.960 0.001 0.000 0.686 167 G C 0.948 175.796 174.900 -0.088 0.000 1.395 167 G CA -0.268 44.789 45.100 -0.073 0.000 0.870 167 G HN 1.178 nan 8.290 nan 0.000 0.591 168 G N 0.291 109.054 108.800 -0.061 0.000 2.469 168 G HA2 -0.126 3.835 3.960 0.001 0.000 0.219 168 G HA3 -0.126 3.835 3.960 0.001 0.000 0.219 168 G C 1.287 176.140 174.900 -0.078 0.000 1.150 168 G CA 1.959 47.024 45.100 -0.058 0.000 0.763 168 G HN 1.425 nan 8.290 nan 0.000 0.561 169 D N -0.912 119.440 120.400 -0.080 0.000 2.339 169 D HA 0.245 4.886 4.640 0.001 0.000 0.217 169 D C 1.663 177.880 176.300 -0.140 0.000 1.050 169 D CA 0.500 54.437 54.000 -0.106 0.000 0.856 169 D CB -0.549 40.204 40.800 -0.079 0.000 0.922 169 D HN 0.543 nan 8.370 nan 0.000 0.518 170 G N 0.604 109.329 108.800 -0.124 0.000 2.148 170 G HA2 -0.364 3.597 3.960 0.001 0.000 0.254 170 G HA3 -0.364 3.597 3.960 0.001 0.000 0.254 170 G C 1.113 176.059 174.900 0.076 0.000 0.981 170 G CA 0.852 45.906 45.100 -0.077 0.000 0.670 170 G HN 0.630 nan 8.290 nan 0.000 0.528 171 S N -0.922 114.787 115.700 0.015 0.000 2.489 171 S HA 0.218 4.689 4.470 0.001 0.000 0.228 171 S C 1.155 175.795 174.600 0.067 0.000 0.995 171 S CA 0.402 58.620 58.200 0.031 0.000 0.934 171 S CB 0.259 63.455 63.200 -0.007 0.000 0.771 171 S HN 0.634 nan 8.310 nan 0.000 0.522 172 R N 1.769 122.319 120.500 0.084 0.000 2.491 172 R HA 0.303 4.644 4.340 0.001 0.000 0.283 172 R C -0.096 176.309 176.300 0.174 0.000 1.072 172 R CA -0.125 56.029 56.100 0.089 0.000 1.048 172 R CB 0.317 30.646 30.300 0.047 0.000 0.983 172 R HN 0.311 nan 8.270 nan 0.000 0.450 173 Q N 2.471 122.326 119.800 0.092 0.000 2.214 173 Q HA 0.319 4.660 4.340 0.001 0.000 0.251 173 Q C -2.192 173.854 176.000 0.076 0.000 0.936 173 Q CA -2.372 53.471 55.803 0.067 0.000 0.894 173 Q CB 1.077 29.817 28.738 0.003 0.000 1.252 173 Q HN 0.350 nan 8.270 nan 0.000 0.448 174 P HA -0.042 nan 4.420 nan 0.000 0.262 174 P C -0.311 177.003 177.300 0.024 0.000 1.182 174 P CA 0.263 63.395 63.100 0.054 0.000 0.761 174 P CB 0.405 32.129 31.700 0.039 0.000 0.795 175 S N 2.822 118.534 115.700 0.021 0.000 2.600 175 S HA 0.038 4.509 4.470 0.001 0.000 0.265 175 S C 1.289 175.892 174.600 0.004 0.000 1.325 175 S CA -0.421 57.786 58.200 0.011 0.000 1.002 175 S CB 0.575 63.781 63.200 0.010 0.000 0.921 175 S HN 0.338 nan 8.310 nan 0.000 0.554 176 Q N 1.150 120.951 119.800 0.001 0.000 2.112 176 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 176 Q C 2.044 178.044 176.000 -0.000 0.000 0.987 176 Q CA 2.040 57.843 55.803 -0.001 0.000 0.858 176 Q CB -0.623 28.115 28.738 -0.000 0.000 0.905 176 Q HN 0.880 nan 8.270 nan 0.000 0.420 177 E N 0.516 120.717 120.200 0.002 0.000 2.077 177 E HA -0.171 4.180 4.350 0.001 0.000 0.193 177 E C 1.975 178.573 176.600 -0.003 0.000 0.989 177 E CA 0.828 57.229 56.400 0.001 0.000 0.800 177 E CB 0.028 29.730 29.700 0.003 0.000 0.746 177 E HN 0.478 nan 8.360 nan 0.000 0.452 178 E N 0.631 120.831 120.200 -0.001 0.000 2.077 178 E HA -0.169 4.182 4.350 0.001 0.000 0.193 178 E C 2.179 178.774 176.600 -0.007 0.000 0.989 178 E CA 0.822 57.222 56.400 -0.000 0.000 0.800 178 E CB -0.047 29.660 29.700 0.011 0.000 0.746 178 E HN 0.211 nan 8.360 nan 0.000 0.452 179 L N 0.518 121.734 121.223 -0.011 0.000 2.156 179 L HA -0.135 4.206 4.340 0.001 0.000 0.208 179 L C 2.630 179.488 176.870 -0.022 0.000 1.095 179 L CA 0.694 55.518 54.840 -0.027 0.000 0.770 179 L CB -0.325 41.717 42.059 -0.028 0.000 0.914 179 L HN 0.112 nan 8.230 nan 0.000 0.439 180 S N 0.546 116.243 115.700 -0.005 0.000 2.356 180 S HA -0.149 4.321 4.470 0.001 0.000 0.223 180 S C 2.008 176.629 174.600 0.035 0.000 1.032 180 S CA 1.173 59.380 58.200 0.012 0.000 1.005 180 S CB -0.226 62.981 63.200 0.011 0.000 0.867 180 S HN 0.318 nan 8.310 nan 0.000 0.449 181 I N 1.784 122.367 120.570 0.021 0.000 2.264 181 I HA -0.169 4.001 4.170 0.001 0.000 0.248 181 I C 2.801 178.952 176.117 0.058 0.000 1.111 181 I CA 1.146 62.472 61.300 0.043 0.000 1.382 181 I CB -0.509 37.489 38.000 -0.002 0.000 1.060 181 I HN 0.395 nan 8.210 nan 0.000 0.418 182 A N 0.768 123.581 122.820 -0.011 0.000 1.898 182 A HA -0.172 4.149 4.320 0.001 0.000 0.216 182 A C 2.429 179.955 177.584 -0.097 0.000 1.181 182 A CA 1.290 53.269 52.037 -0.097 0.000 0.620 182 A CB -0.498 18.401 19.000 -0.169 0.000 0.819 182 A HN 0.290 nan 8.150 nan 0.000 0.442 183 R N -2.060 118.413 120.500 -0.046 0.000 2.081 183 R HA -0.174 4.166 4.340 0.001 0.000 0.235 183 R C 2.155 178.457 176.300 0.003 0.000 1.131 183 R CA 1.756 57.838 56.100 -0.031 0.000 0.960 183 R CB -0.596 29.701 30.300 -0.005 0.000 0.856 183 R HN 0.705 nan 8.270 nan 0.000 0.436 184 Y N 1.901 122.186 120.300 -0.025 0.000 2.128 184 Y HA -0.328 4.222 4.550 0.001 0.000 0.284 184 Y C 2.561 178.487 175.900 0.044 0.000 1.154 184 Y CA 2.059 60.161 58.100 0.004 0.000 1.149 184 Y CB -0.420 38.029 38.460 -0.018 0.000 0.976 184 Y HN 0.081 nan 8.280 nan 0.000 0.505 185 Q N -0.323 119.419 119.800 -0.098 0.000 2.061 185 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 185 Q C 2.444 178.373 176.000 -0.118 0.000 0.984 185 Q CA 2.073 57.823 55.803 -0.090 0.000 0.846 185 Q CB -0.732 28.017 28.738 0.019 0.000 0.902 185 Q HN 0.625 nan 8.270 nan 0.000 0.421 186 G N 0.096 108.818 108.800 -0.129 0.000 2.421 186 G HA2 -0.275 3.686 3.960 0.001 0.000 0.216 186 G HA3 -0.275 3.686 3.960 0.001 0.000 0.216 186 G C 1.049 175.879 174.900 -0.116 0.000 1.171 186 G CA 0.886 45.916 45.100 -0.116 0.000 0.775 186 G HN 0.459 nan 8.290 nan 0.000 0.543 187 E N -0.670 119.450 120.200 -0.134 0.000 2.049 187 E HA -0.216 4.135 4.350 0.001 0.000 0.198 187 E C 2.139 178.664 176.600 -0.124 0.000 1.007 187 E CA 1.366 57.698 56.400 -0.113 0.000 0.809 187 E CB -0.315 29.329 29.700 -0.093 0.000 0.749 187 E HN 0.503 nan 8.360 nan 0.000 0.450 188 Y N 1.176 121.227 120.300 -0.415 0.000 2.145 188 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 188 Y C 2.144 177.942 175.900 -0.171 0.000 1.145 188 Y CA 1.156 59.044 58.100 -0.352 0.000 1.148 188 Y CB -0.462 37.623 38.460 -0.625 0.000 0.981 188 Y HN -0.168 nan 8.280 nan 0.000 0.507 189 V N 0.445 120.208 119.914 -0.251 0.000 2.343 189 V HA -0.304 3.817 4.120 0.001 0.000 0.247 189 V C 2.700 178.682 176.094 -0.188 0.000 1.051 189 V CA 1.809 63.960 62.300 -0.248 0.000 1.036 189 V CB -1.661 30.108 31.823 -0.090 0.000 0.654 189 V HN 0.544 nan 8.190 nan 0.000 0.451 190 A N 0.603 123.345 122.820 -0.129 0.000 1.902 190 A HA -0.102 4.219 4.320 0.001 0.000 0.217 190 A C 2.433 179.963 177.584 -0.091 0.000 1.181 190 A CA 1.996 53.981 52.037 -0.088 0.000 0.623 190 A CB -1.284 17.678 19.000 -0.062 0.000 0.818 190 A HN 0.525 nan 8.150 nan 0.000 0.443 191 G N -0.147 108.588 108.800 -0.108 0.000 2.446 191 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 191 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 191 G C 1.471 176.297 174.900 -0.124 0.000 1.168 191 G CA 1.265 46.310 45.100 -0.091 0.000 0.771 191 G HN 0.463 nan 8.290 nan 0.000 0.551 192 L N 1.513 122.599 121.223 -0.228 0.000 2.079 192 L HA 0.085 4.426 4.340 0.001 0.000 0.210 192 L C 3.080 179.876 176.870 -0.124 0.000 1.081 192 L CA 2.053 56.766 54.840 -0.211 0.000 0.752 192 L CB -0.883 40.973 42.059 -0.340 0.000 0.896 192 L HN 0.266 nan 8.230 nan 0.000 0.433 193 A N -1.375 121.381 122.820 -0.108 0.000 1.902 193 A HA -0.153 4.168 4.320 0.001 0.000 0.217 193 A C 2.276 179.836 177.584 -0.040 0.000 1.181 193 A CA 2.001 54.003 52.037 -0.059 0.000 0.623 193 A CB -1.024 17.952 19.000 -0.041 0.000 0.818 193 A HN 0.295 nan 8.150 nan 0.000 0.443 194 V N 0.035 119.924 119.914 -0.042 0.000 2.358 194 V HA -0.251 3.870 4.120 0.001 0.000 0.246 194 V C 2.499 178.578 176.094 -0.025 0.000 1.047 194 V CA 2.305 64.588 62.300 -0.027 0.000 1.035 194 V CB -0.644 31.165 31.823 -0.023 0.000 0.658 194 V HN 0.628 nan 8.190 nan 0.000 0.452 195 K N -0.396 119.984 120.400 -0.034 0.000 2.063 195 K HA -0.170 4.151 4.320 0.001 0.000 0.208 195 K C 2.163 178.751 176.600 -0.021 0.000 1.048 195 K CA 1.567 57.839 56.287 -0.026 0.000 0.928 195 K CB -0.140 32.339 32.500 -0.034 0.000 0.713 195 K HN 0.360 nan 8.250 nan 0.000 0.442 196 L N 0.334 121.541 121.223 -0.027 0.000 2.127 196 L HA -0.085 4.256 4.340 0.001 0.000 0.203 196 L C 1.332 178.196 176.870 -0.010 0.000 1.080 196 L CA 1.009 55.838 54.840 -0.018 0.000 0.768 196 L CB -0.004 42.041 42.059 -0.023 0.000 0.924 196 L HN 0.296 nan 8.230 nan 0.000 0.444 197 N N -0.919 117.774 118.700 -0.011 0.000 2.181 197 N HA 0.144 4.884 4.740 0.001 0.000 0.207 197 N C 0.667 176.172 175.510 -0.008 0.000 1.182 197 N CA 0.850 53.896 53.050 -0.007 0.000 0.893 197 N CB 1.516 40.001 38.487 -0.004 0.000 1.032 197 N HN 0.304 nan 8.380 nan 0.000 0.513 198 G N 0.000 108.794 108.800 -0.009 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925