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 2f3t_1_F DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA 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 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 Q N -0.277 119.516 119.800 -0.011 0.000 2.638 3 Q HA 0.399 4.739 4.340 -0.000 0.000 0.227 3 Q C -0.321 175.664 176.000 -0.024 0.000 0.842 3 Q CA 0.514 56.301 55.803 -0.026 0.000 1.095 3 Q CB 1.007 29.714 28.738 -0.052 0.000 1.595 3 Q HN 0.912 nan 8.270 nan 0.000 0.511 4 G N 0.711 109.501 108.800 -0.018 0.000 2.491 4 G HA2 0.722 4.682 3.960 -0.000 0.000 0.327 4 G HA3 0.722 4.682 3.960 -0.000 0.000 0.327 4 G C -0.543 174.324 174.900 -0.055 0.000 1.189 4 G CA -0.220 44.876 45.100 -0.008 0.000 0.956 4 G HN 0.291 nan 8.290 nan 0.000 0.491 5 T N 0.042 114.555 114.554 -0.069 0.000 2.907 5 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 5 T C -0.642 173.872 174.700 -0.309 0.000 1.004 5 T CA -0.158 61.800 62.100 -0.236 0.000 1.063 5 T CB 1.488 70.133 68.868 -0.372 0.000 0.992 5 T HN 0.328 nan 8.240 nan 0.000 0.483 6 L N 3.593 124.582 121.223 -0.391 0.000 2.287 6 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 6 L C -1.671 174.900 176.870 -0.500 0.000 1.022 6 L CA -0.611 54.047 54.840 -0.303 0.000 0.814 6 L CB 0.306 42.281 42.059 -0.141 0.000 1.217 6 L HN 0.586 nan 8.230 nan 0.000 0.420 7 Y N 5.755 125.860 120.300 -0.326 0.000 2.342 7 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 7 Y C 0.057 175.826 175.900 -0.219 0.000 0.965 7 Y CA -0.508 57.358 58.100 -0.390 0.000 1.159 7 Y CB 1.172 39.064 38.460 -0.946 0.000 1.157 7 Y HN 0.417 nan 8.280 nan 0.000 0.486 8 I N 5.044 125.658 120.570 0.074 0.000 2.312 8 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 8 I C -0.736 175.524 176.117 0.238 0.000 1.031 8 I CA -0.615 60.768 61.300 0.138 0.000 1.293 8 I CB 0.523 38.605 38.000 0.137 0.000 1.403 8 I HN 0.254 nan 8.210 nan 0.000 0.484 9 V N 5.629 125.662 119.914 0.197 0.000 2.417 9 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 9 V C -0.054 176.102 176.094 0.103 0.000 1.024 9 V CA -0.287 62.113 62.300 0.168 0.000 0.861 9 V CB 1.613 33.530 31.823 0.157 0.000 0.985 9 V HN 0.777 nan 8.190 nan 0.000 0.436 10 S N 2.547 118.231 115.700 -0.027 0.000 2.569 10 S HA 0.983 5.453 4.470 -0.000 0.000 0.280 10 S C -0.475 173.704 174.600 -0.702 0.000 1.111 10 S CA -0.449 57.654 58.200 -0.163 0.000 0.887 10 S CB 2.181 65.459 63.200 0.131 0.000 1.095 10 S HN 1.326 nan 8.310 nan 0.000 0.476 11 A N 2.207 124.692 122.820 -0.559 0.000 2.590 11 A HA 0.776 5.096 4.320 -0.000 0.000 0.296 11 A C -3.297 174.140 177.584 -0.244 0.000 1.050 11 A CA -1.246 50.366 52.037 -0.709 0.000 0.697 11 A CB 0.767 19.476 19.000 -0.484 0.000 1.277 11 A HN 0.513 nan 8.150 nan 0.000 0.411 12 P HA 0.222 nan 4.420 nan 0.000 0.275 12 P C 0.232 177.528 177.300 -0.006 0.000 1.228 12 P CA 0.133 63.248 63.100 0.026 0.000 0.786 12 P CB 1.177 32.925 31.700 0.080 0.000 0.927 13 S N 1.183 116.896 115.700 0.022 0.000 2.544 13 S HA 0.318 4.788 4.470 -0.000 0.000 0.290 13 S C 1.232 175.838 174.600 0.010 0.000 1.276 13 S CA 1.177 59.386 58.200 0.014 0.000 1.075 13 S CB -1.475 61.742 63.200 0.028 0.000 0.849 13 S HN 0.905 nan 8.310 nan 0.000 0.494 14 G N 2.718 111.519 108.800 0.002 0.000 2.151 14 G HA2 0.036 3.996 3.960 -0.000 0.000 0.156 14 G HA3 0.036 3.996 3.960 -0.000 0.000 0.156 14 G C 0.286 175.187 174.900 0.001 0.000 1.017 14 G CA -0.077 45.026 45.100 0.005 0.000 0.686 14 G HN 1.333 nan 8.290 nan 0.000 0.503 15 A N -1.063 121.751 122.820 -0.010 0.000 2.427 15 A HA 0.706 5.026 4.320 -0.000 0.000 0.225 15 A C 2.214 179.803 177.584 0.007 0.000 1.257 15 A CA 1.761 53.788 52.037 -0.017 0.000 0.985 15 A CB 0.179 19.138 19.000 -0.067 0.000 1.136 15 A HN 2.298 nan 8.150 nan 0.000 0.538 16 G N 0.558 109.370 108.800 0.019 0.000 2.176 16 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.232 16 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.232 16 G C 1.045 175.968 174.900 0.039 0.000 0.986 16 G CA 1.076 46.220 45.100 0.072 0.000 0.643 16 G HN 0.609 nan 8.290 nan 0.000 0.522 17 K N 1.009 121.394 120.400 -0.025 0.000 2.117 17 K HA -0.266 4.054 4.320 -0.000 0.000 0.215 17 K C 2.512 179.105 176.600 -0.012 0.000 1.053 17 K CA 2.635 58.895 56.287 -0.046 0.000 0.935 17 K CB -0.447 32.003 32.500 -0.083 0.000 0.719 17 K HN 0.476 nan 8.250 nan 0.000 0.460 18 S N 0.553 116.253 115.700 0.000 0.000 2.363 18 S HA -0.151 4.319 4.470 -0.000 0.000 0.218 18 S C 2.088 176.699 174.600 0.019 0.000 1.035 18 S CA 1.735 59.937 58.200 0.004 0.000 1.043 18 S CB -0.550 62.652 63.200 0.005 0.000 0.986 18 S HN 0.430 nan 8.310 nan 0.000 0.423 19 S N 2.320 118.056 115.700 0.060 0.000 2.365 19 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 19 S C 1.904 176.620 174.600 0.193 0.000 1.039 19 S CA 1.267 59.537 58.200 0.118 0.000 1.033 19 S CB -0.765 62.524 63.200 0.147 0.000 0.887 19 S HN 0.301 nan 8.310 nan 0.000 0.447 20 L N 1.022 122.345 121.223 0.166 0.000 2.012 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 20 L C 2.336 179.150 176.870 -0.094 0.000 1.073 20 L CA 1.393 56.220 54.840 -0.022 0.000 0.748 20 L CB -0.657 41.321 42.059 -0.136 0.000 0.891 20 L HN 0.309 nan 8.230 nan 0.000 0.431 21 I N -0.997 119.515 120.570 -0.096 0.000 2.286 21 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 21 I C 2.734 178.739 176.117 -0.187 0.000 1.115 21 I CA 0.921 62.106 61.300 -0.192 0.000 1.392 21 I CB -0.388 37.542 38.000 -0.116 0.000 1.065 21 I HN 0.403 nan 8.210 nan 0.000 0.418 22 Q N 0.904 120.649 119.800 -0.092 0.000 1.993 22 Q HA -0.204 4.135 4.340 -0.000 0.000 0.202 22 Q C 2.549 178.503 176.000 -0.076 0.000 0.984 22 Q CA 2.037 57.793 55.803 -0.077 0.000 0.837 22 Q CB -0.577 28.142 28.738 -0.032 0.000 0.902 22 Q HN 0.558 nan 8.270 nan 0.000 0.423 23 A N 1.094 123.906 122.820 -0.014 0.000 1.948 23 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 23 A C 2.188 179.719 177.584 -0.089 0.000 1.177 23 A CA 1.629 53.669 52.037 0.005 0.000 0.636 23 A CB -0.797 18.291 19.000 0.148 0.000 0.815 23 A HN 0.343 nan 8.150 nan 0.000 0.449 24 L N -0.423 120.697 121.223 -0.172 0.000 2.017 24 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 24 L C 2.256 178.976 176.870 -0.249 0.000 1.073 24 L CA 1.757 56.443 54.840 -0.257 0.000 0.745 24 L CB -0.306 41.497 42.059 -0.427 0.000 0.894 24 L HN 0.406 nan 8.230 nan 0.000 0.432 25 L N -0.779 120.295 121.223 -0.249 0.000 2.275 25 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 25 L C 2.350 179.133 176.870 -0.144 0.000 1.119 25 L CA 0.972 55.688 54.840 -0.208 0.000 0.790 25 L CB -0.494 41.449 42.059 -0.194 0.000 0.919 25 L HN 0.271 nan 8.230 nan 0.000 0.443 26 K N -0.441 119.890 120.400 -0.115 0.000 2.439 26 K HA -0.072 4.248 4.320 -0.000 0.000 0.197 26 K C 1.372 177.924 176.600 -0.080 0.000 1.041 26 K CA 1.459 57.697 56.287 -0.082 0.000 0.970 26 K CB -0.042 32.424 32.500 -0.058 0.000 0.773 26 K HN 0.374 nan 8.250 nan 0.000 0.479 27 T N -2.592 111.903 114.554 -0.098 0.000 3.228 27 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 27 T C -0.168 174.465 174.700 -0.111 0.000 1.014 27 T CA -0.572 61.475 62.100 -0.089 0.000 0.904 27 T CB 0.346 69.166 68.868 -0.079 0.000 1.110 27 T HN -0.169 nan 8.240 nan 0.000 0.541 28 Q N 2.669 122.386 119.800 -0.138 0.000 2.304 28 Q HA 0.509 4.849 4.340 -0.000 0.000 0.270 28 Q C -2.846 173.023 176.000 -0.218 0.000 1.035 28 Q CA -1.955 53.744 55.803 -0.173 0.000 0.781 28 Q CB 2.638 31.268 28.738 -0.180 0.000 1.261 28 Q HN 0.157 nan 8.270 nan 0.000 0.444 29 P HA 0.050 nan 4.420 nan 0.000 0.272 29 P C 0.272 177.291 177.300 -0.469 0.000 1.223 29 P CA -0.116 62.702 63.100 -0.470 0.000 0.784 29 P CB 0.981 32.141 31.700 -0.899 0.000 0.923 30 L N 1.159 122.214 121.223 -0.281 0.000 2.349 30 L HA -0.183 4.157 4.340 -0.000 0.000 0.220 30 L C 2.023 178.843 176.870 -0.084 0.000 1.130 30 L CA 1.468 56.229 54.840 -0.132 0.000 0.791 30 L CB -0.911 41.134 42.059 -0.023 0.000 0.918 30 L HN 0.516 nan 8.230 nan 0.000 0.444 31 Y N -3.784 116.521 120.300 0.008 0.000 2.466 31 Y HA 0.192 4.742 4.550 -0.000 0.000 0.272 31 Y C 1.393 177.303 175.900 0.017 0.000 1.169 31 Y CA -0.309 57.799 58.100 0.012 0.000 1.285 31 Y CB -0.397 38.067 38.460 0.007 0.000 1.078 31 Y HN 0.002 nan 8.280 nan 0.000 0.523 32 D N 0.123 120.380 120.400 -0.239 0.000 2.943 32 D HA 0.154 4.794 4.640 -0.000 0.000 0.282 32 D C -0.145 176.136 176.300 -0.033 0.000 1.148 32 D CA 1.262 55.193 54.000 -0.114 0.000 1.006 32 D CB 0.457 41.118 40.800 -0.230 0.000 1.168 32 D HN 0.119 nan 8.370 nan 0.000 0.450 33 T N -0.075 114.433 114.554 -0.077 0.000 2.881 33 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 33 T C -0.586 174.101 174.700 -0.021 0.000 1.000 33 T CA -0.591 61.513 62.100 0.006 0.000 0.978 33 T CB 1.669 70.523 68.868 -0.023 0.000 0.997 33 T HN 0.111 nan 8.240 nan 0.000 0.443 34 Q N 0.536 120.367 119.800 0.050 0.000 2.456 34 Q HA 0.904 5.244 4.340 -0.000 0.000 0.284 34 Q C -0.675 175.369 176.000 0.072 0.000 1.061 34 Q CA -0.752 55.062 55.803 0.018 0.000 0.799 34 Q CB 1.023 29.767 28.738 0.010 0.000 1.445 34 Q HN 1.223 nan 8.270 nan 0.000 0.411 35 V N 0.041 119.960 119.914 0.008 0.000 2.904 35 V HA 0.912 5.031 4.120 -0.000 0.000 0.305 35 V C 0.902 176.985 176.094 -0.018 0.000 1.067 35 V CA -0.079 62.234 62.300 0.022 0.000 1.044 35 V CB 0.918 32.709 31.823 -0.054 0.000 1.050 35 V HN 1.650 nan 8.190 nan 0.000 0.475 36 S N 1.322 117.018 115.700 -0.007 0.000 2.603 36 S HA 0.659 5.129 4.470 -0.000 0.000 0.268 36 S C -0.196 174.311 174.600 -0.154 0.000 1.317 36 S CA -0.231 57.941 58.200 -0.045 0.000 1.012 36 S CB 0.713 63.913 63.200 -0.002 0.000 0.926 36 S HN 1.478 nan 8.310 nan 0.000 0.539 37 V N 2.577 122.364 119.914 -0.210 0.000 2.443 37 V HA 0.458 4.578 4.120 -0.000 0.000 0.293 37 V C -0.014 175.895 176.094 -0.308 0.000 1.021 37 V CA -0.798 61.254 62.300 -0.415 0.000 0.848 37 V CB 1.017 32.383 31.823 -0.762 0.000 0.998 37 V HN 0.836 nan 8.190 nan 0.000 0.424 38 S N 3.080 118.661 115.700 -0.199 0.000 2.632 38 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 38 S C -0.354 174.339 174.600 0.156 0.000 1.260 38 S CA -0.582 57.671 58.200 0.089 0.000 1.010 38 S CB 0.620 63.976 63.200 0.259 0.000 0.965 38 S HN 0.703 nan 8.310 nan 0.000 0.534 39 H N 0.915 120.188 119.070 0.338 0.000 2.473 39 H HA 0.512 5.068 4.556 -0.000 0.000 0.327 39 H C 0.019 175.552 175.328 0.341 0.000 1.105 39 H CA 0.177 56.453 56.048 0.379 0.000 1.280 39 H CB 1.677 31.695 29.762 0.428 0.000 1.450 39 H HN 0.477 nan 8.280 nan 0.000 0.492 40 T N 0.457 115.171 114.554 0.267 0.000 2.883 40 T HA 0.166 4.516 4.350 -0.000 0.000 0.301 40 T C 0.950 175.661 174.700 0.020 0.000 1.158 40 T CA -0.326 61.696 62.100 -0.129 0.000 1.007 40 T CB 1.176 69.607 68.868 -0.728 0.000 1.186 40 T HN 0.714 nan 8.240 nan 0.000 0.499 41 T N -0.018 114.440 114.554 -0.160 0.000 3.022 41 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 41 T C 0.837 175.549 174.700 0.021 0.000 1.060 41 T CA -0.315 61.793 62.100 0.013 0.000 1.013 41 T CB -0.165 68.702 68.868 -0.002 0.000 0.982 41 T HN 0.744 nan 8.240 nan 0.000 0.508 42 R N 1.408 121.857 120.500 -0.084 0.000 2.641 42 R HA 0.294 4.633 4.340 -0.000 0.000 0.269 42 R C -0.426 175.903 176.300 0.048 0.000 1.074 42 R CA -0.694 55.394 56.100 -0.020 0.000 1.133 42 R CB 0.264 30.536 30.300 -0.048 0.000 1.029 42 R HN 0.037 nan 8.270 nan 0.000 0.488 43 Q N 2.643 122.440 119.800 -0.004 0.000 2.337 43 Q HA 0.143 4.483 4.340 -0.000 0.000 0.270 43 Q C -1.911 173.992 176.000 -0.162 0.000 1.002 43 Q CA -1.593 54.162 55.803 -0.081 0.000 0.888 43 Q CB 0.615 29.311 28.738 -0.070 0.000 1.222 43 Q HN 0.565 nan 8.270 nan 0.000 0.400 44 P HA 0.111 nan 4.420 nan 0.000 0.271 44 P C -0.379 176.779 177.300 -0.236 0.000 1.216 44 P CA 0.019 62.760 63.100 -0.597 0.000 0.776 44 P CB 0.919 31.837 31.700 -1.303 0.000 0.881 45 R N 2.857 123.301 120.500 -0.093 0.000 2.580 45 R HA 0.401 4.741 4.340 -0.000 0.000 0.267 45 R C -1.988 174.271 176.300 -0.069 0.000 1.125 45 R CA -1.746 54.326 56.100 -0.048 0.000 1.188 45 R CB -0.916 29.395 30.300 0.019 0.000 1.155 45 R HN 0.361 nan 8.270 nan 0.000 0.586 46 P HA 0.026 nan 4.420 nan 0.000 0.267 46 P C 0.336 177.612 177.300 -0.039 0.000 1.209 46 P CA 0.950 64.025 63.100 -0.041 0.000 0.763 46 P CB 0.710 32.396 31.700 -0.023 0.000 0.816 47 G N 2.113 110.883 108.800 -0.049 0.000 2.279 47 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 47 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 47 G C 0.270 175.092 174.900 -0.130 0.000 1.015 47 G CA -0.357 44.715 45.100 -0.047 0.000 0.621 47 G HN 0.534 nan 8.290 nan 0.000 0.506 48 E N -0.167 119.905 120.200 -0.212 0.000 2.416 48 E HA 0.473 4.823 4.350 -0.000 0.000 0.254 48 E C -0.201 176.309 176.600 -0.150 0.000 1.241 48 E CA 0.553 56.694 56.400 -0.431 0.000 0.969 48 E CB 1.971 31.586 29.700 -0.143 0.000 0.999 48 E HN 0.934 nan 8.360 nan 0.000 0.481 49 V N 0.904 120.845 119.914 0.045 0.000 2.852 49 V HA 0.081 4.201 4.120 -0.000 0.000 0.300 49 V C -0.930 175.461 176.094 0.496 0.000 1.205 49 V CA -0.825 61.634 62.300 0.264 0.000 0.940 49 V CB 1.782 33.727 31.823 0.203 0.000 1.047 49 V HN 0.775 nan 8.190 nan 0.000 0.429 50 H N 4.835 124.194 119.070 0.481 0.000 3.004 50 H HA 0.401 4.957 4.556 -0.000 0.000 0.316 50 H C 1.167 176.690 175.328 0.325 0.000 1.014 50 H CA 2.166 58.523 56.048 0.514 0.000 1.454 50 H CB 1.306 31.375 29.762 0.512 0.000 1.472 50 H HN 1.621 nan 8.280 nan 0.000 0.571 51 G N 4.059 112.789 108.800 -0.116 0.000 2.313 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.215 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.215 51 G C 1.031 175.812 174.900 -0.198 0.000 1.023 51 G CA 0.459 45.538 45.100 -0.035 0.000 0.626 51 G HN 0.600 nan 8.290 nan 0.000 0.503 52 E N -0.350 119.817 120.200 -0.054 0.000 2.075 52 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 52 E C 2.077 178.562 176.600 -0.191 0.000 0.950 52 E CA 0.645 57.003 56.400 -0.071 0.000 0.859 52 E CB 0.221 29.983 29.700 0.103 0.000 0.846 52 E HN 0.554 nan 8.360 nan 0.000 0.467 53 H N -1.388 117.593 119.070 -0.148 0.000 2.307 53 H HA 0.137 4.693 4.556 -0.000 0.000 0.303 53 H C -0.033 174.960 175.328 -0.558 0.000 1.073 53 H CA 1.403 57.314 56.048 -0.229 0.000 1.338 53 H CB 0.039 29.843 29.762 0.070 0.000 1.389 53 H HN 0.113 nan 8.280 nan 0.000 0.503 54 Y N -2.286 117.796 120.300 -0.365 0.000 2.715 54 Y HA 0.331 4.881 4.550 -0.000 0.000 0.331 54 Y C -1.133 174.184 175.900 -0.971 0.000 1.197 54 Y CA -1.324 56.337 58.100 -0.732 0.000 1.079 54 Y CB 1.492 39.390 38.460 -0.937 0.000 1.298 54 Y HN -0.113 nan 8.280 nan 0.000 0.477 55 F N 2.420 122.009 119.950 -0.600 0.000 2.310 55 F HA 0.380 4.907 4.527 -0.000 0.000 0.365 55 F C -0.998 174.655 175.800 -0.246 0.000 1.080 55 F CA -0.762 56.833 58.000 -0.675 0.000 1.187 55 F CB 0.239 38.681 39.000 -0.930 0.000 1.465 55 F HN 0.232 nan 8.300 nan 0.000 0.496 56 F N 3.594 123.825 119.950 0.467 0.000 2.502 56 F HA 0.322 4.849 4.527 -0.000 0.000 0.371 56 F C 0.425 176.468 175.800 0.404 0.000 1.083 56 F CA -0.649 57.592 58.000 0.401 0.000 1.174 56 F CB 0.217 39.414 39.000 0.329 0.000 1.096 56 F HN 0.062 nan 8.300 nan 0.000 0.545 57 V N 0.705 120.903 119.914 0.473 0.000 3.001 57 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 57 V C -0.348 175.908 176.094 0.271 0.000 1.099 57 V CA -1.264 61.249 62.300 0.354 0.000 0.989 57 V CB 1.845 33.886 31.823 0.363 0.000 1.040 57 V HN 0.573 nan 8.190 nan 0.000 0.434 58 N N 0.549 119.363 118.700 0.190 0.000 2.503 58 N HA 0.151 4.891 4.740 -0.000 0.000 0.267 58 N C 0.936 176.542 175.510 0.161 0.000 1.214 58 N CA 0.352 53.497 53.050 0.158 0.000 0.959 58 N CB 0.821 39.376 38.487 0.112 0.000 1.142 58 N HN 1.108 nan 8.380 nan 0.000 0.455 59 H N 1.127 120.236 119.070 0.065 0.000 2.394 59 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 59 H C 0.742 176.075 175.328 0.008 0.000 1.113 59 H CA 2.060 58.120 56.048 0.020 0.000 1.277 59 H CB 0.372 30.138 29.762 0.007 0.000 1.370 59 H HN 0.551 nan 8.280 nan 0.000 0.506 60 D N -0.081 120.337 120.400 0.030 0.000 2.149 60 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 60 D C 1.997 178.258 176.300 -0.064 0.000 0.972 60 D CA 1.180 55.160 54.000 -0.034 0.000 0.835 60 D CB -0.057 40.765 40.800 0.036 0.000 0.966 60 D HN 0.662 nan 8.370 nan 0.000 0.476 61 E N 0.237 120.429 120.200 -0.013 0.000 2.058 61 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 61 E C 2.011 178.570 176.600 -0.070 0.000 0.997 61 E CA 0.560 56.939 56.400 -0.036 0.000 0.801 61 E CB -0.296 29.411 29.700 0.012 0.000 0.746 61 E HN 0.205 nan 8.360 nan 0.000 0.450 62 F N 2.147 122.010 119.950 -0.144 0.000 2.126 62 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 62 F C 2.095 177.764 175.800 -0.218 0.000 1.096 62 F CA 1.439 59.364 58.000 -0.125 0.000 1.255 62 F CB 0.152 39.029 39.000 -0.205 0.000 0.997 62 F HN -0.184 nan 8.300 nan 0.000 0.479 63 K N 0.477 120.801 120.400 -0.125 0.000 2.062 63 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 63 K C 1.984 178.490 176.600 -0.156 0.000 1.051 63 K CA 1.482 57.659 56.287 -0.183 0.000 0.941 63 K CB -0.650 31.700 32.500 -0.249 0.000 0.719 63 K HN 0.418 nan 8.250 nan 0.000 0.440 64 E N 0.423 120.530 120.200 -0.156 0.000 2.130 64 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 64 E C 2.061 178.527 176.600 -0.223 0.000 0.998 64 E CA 1.295 57.602 56.400 -0.156 0.000 0.806 64 E CB -0.138 29.478 29.700 -0.140 0.000 0.738 64 E HN 0.281 nan 8.360 nan 0.000 0.459 65 M N 0.150 119.552 119.600 -0.330 0.000 2.123 65 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 65 M C 2.262 178.298 176.300 -0.439 0.000 1.069 65 M CA 0.889 55.871 55.300 -0.530 0.000 1.133 65 M CB -0.163 31.845 32.600 -0.987 0.000 1.356 65 M HN 0.086 nan 8.290 nan 0.000 0.415 66 I N 0.887 121.282 120.570 -0.292 0.000 2.145 66 I HA -0.320 3.850 4.170 -0.000 0.000 0.244 66 I C 2.757 178.806 176.117 -0.114 0.000 1.075 66 I CA 2.220 63.419 61.300 -0.169 0.000 1.332 66 I CB -1.816 36.105 38.000 -0.132 0.000 1.033 66 I HN 0.411 nan 8.210 nan 0.000 0.410 67 S N 2.653 118.285 115.700 -0.112 0.000 2.353 67 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 67 S C 1.831 176.379 174.600 -0.088 0.000 1.035 67 S CA 1.288 59.443 58.200 -0.076 0.000 1.025 67 S CB -0.817 62.338 63.200 -0.075 0.000 0.902 67 S HN 0.657 nan 8.310 nan 0.000 0.440 68 R N 1.279 121.698 120.500 -0.135 0.000 2.391 68 R HA 0.240 4.580 4.340 -0.000 0.000 0.225 68 R C 0.099 176.317 176.300 -0.137 0.000 1.079 68 R CA 0.644 56.666 56.100 -0.131 0.000 1.147 68 R CB -1.205 29.003 30.300 -0.153 0.000 1.103 68 R HN 0.329 nan 8.270 nan 0.000 0.499 69 D N -0.470 119.861 120.400 -0.115 0.000 2.701 69 D HA -0.250 4.390 4.640 -0.000 0.000 0.235 69 D C 0.713 176.931 176.300 -0.138 0.000 1.155 69 D CA 0.904 54.856 54.000 -0.079 0.000 0.649 69 D CB -0.697 40.081 40.800 -0.037 0.000 1.050 69 D HN 0.572 nan 8.370 nan 0.000 0.425 70 A N -0.531 122.112 122.820 -0.295 0.000 2.072 70 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 70 A C 0.663 177.997 177.584 -0.417 0.000 1.156 70 A CA 0.391 52.171 52.037 -0.427 0.000 0.701 70 A CB 0.062 18.654 19.000 -0.680 0.000 0.816 70 A HN 0.259 nan 8.150 nan 0.000 0.458 71 F N -1.309 118.573 119.950 -0.114 0.000 2.385 71 F HA 0.443 4.970 4.527 -0.000 0.000 0.336 71 F C 0.952 176.774 175.800 0.037 0.000 1.100 71 F CA -1.082 56.894 58.000 -0.040 0.000 1.116 71 F CB 1.247 40.225 39.000 -0.038 0.000 1.166 71 F HN -0.049 nan 8.300 nan 0.000 0.511 72 L N 1.248 122.642 121.223 0.286 0.000 2.240 72 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 72 L C -0.043 176.926 176.870 0.165 0.000 1.106 72 L CA 1.219 56.160 54.840 0.168 0.000 0.793 72 L CB -0.523 41.615 42.059 0.133 0.000 0.927 72 L HN 0.777 nan 8.230 nan 0.000 0.446 73 E N -1.636 118.698 120.200 0.224 0.000 2.401 73 E HA 0.368 4.718 4.350 -0.000 0.000 0.283 73 E C -0.974 175.736 176.600 0.183 0.000 1.053 73 E CA -0.867 55.624 56.400 0.152 0.000 0.842 73 E CB 0.528 30.257 29.700 0.047 0.000 1.222 73 E HN 0.175 nan 8.360 nan 0.000 0.429 74 H N -0.027 119.063 119.070 0.033 0.000 2.981 74 H HA 0.945 5.501 4.556 -0.000 0.000 0.327 74 H C -1.672 173.687 175.328 0.051 0.000 1.342 74 H CA -0.766 55.302 56.048 0.033 0.000 1.123 74 H CB 1.096 30.880 29.762 0.038 0.000 1.851 74 H HN 1.277 nan 8.280 nan 0.000 0.531 75 A N 1.022 123.883 122.820 0.069 0.000 2.594 75 A HA 0.344 4.664 4.320 -0.000 0.000 0.296 75 A C -1.337 176.203 177.584 -0.073 0.000 1.056 75 A CA -0.606 51.379 52.037 -0.087 0.000 0.693 75 A CB 1.842 20.737 19.000 -0.175 0.000 1.278 75 A HN 0.775 nan 8.150 nan 0.000 0.408 76 E N 1.351 121.407 120.200 -0.240 0.000 2.115 76 E HA 0.536 4.886 4.350 -0.000 0.000 0.282 76 E C -1.279 175.155 176.600 -0.277 0.000 0.987 76 E CA -0.352 55.765 56.400 -0.471 0.000 0.797 76 E CB 1.017 30.265 29.700 -0.754 0.000 1.086 76 E HN 0.428 nan 8.360 nan 0.000 0.397 77 V N 7.079 126.885 119.914 -0.180 0.000 2.384 77 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 77 V C 0.041 176.094 176.094 -0.069 0.000 1.020 77 V CA -0.710 61.393 62.300 -0.329 0.000 0.850 77 V CB 0.542 32.028 31.823 -0.562 0.000 0.987 77 V HN 0.818 nan 8.190 nan 0.000 0.436 78 F N 3.644 123.569 119.950 -0.041 0.000 2.317 78 F HA -0.162 4.365 4.527 -0.000 0.000 0.143 78 F C 1.031 176.821 175.800 -0.018 0.000 1.075 78 F CA 0.276 58.260 58.000 -0.026 0.000 0.767 78 F CB -1.435 37.559 39.000 -0.010 0.000 0.612 78 F HN 0.913 nan 8.300 nan 0.000 0.807 79 G N 1.030 109.945 108.800 0.191 0.000 2.792 79 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.201 79 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.201 79 G C -0.262 174.670 174.900 0.054 0.000 1.322 79 G CA 0.004 45.167 45.100 0.107 0.000 0.910 79 G HN 0.710 nan 8.290 nan 0.000 0.535 80 N N -0.445 118.299 118.700 0.073 0.000 2.471 80 N HA 0.698 5.438 4.740 -0.000 0.000 0.288 80 N C -1.176 174.189 175.510 -0.242 0.000 1.220 80 N CA -0.577 52.450 53.050 -0.039 0.000 0.893 80 N CB 0.929 39.354 38.487 -0.102 0.000 1.256 80 N HN 0.274 nan 8.380 nan 0.000 0.534 81 Y N -0.048 119.949 120.300 -0.505 0.000 2.361 81 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 81 Y C -0.818 174.575 175.900 -0.845 0.000 1.101 81 Y CA -0.174 57.454 58.100 -0.787 0.000 1.137 81 Y CB 0.815 38.213 38.460 -1.770 0.000 1.207 81 Y HN 0.402 nan 8.280 nan 0.000 0.463 82 Y N 0.425 120.647 120.300 -0.130 0.000 2.442 82 Y HA 0.721 5.271 4.550 -0.000 0.000 0.344 82 Y C 0.295 176.329 175.900 0.223 0.000 0.976 82 Y CA -1.208 56.955 58.100 0.105 0.000 1.040 82 Y CB 2.463 40.950 38.460 0.046 0.000 1.228 82 Y HN 0.695 nan 8.280 nan 0.000 0.451 83 G N 0.343 109.314 108.800 0.284 0.000 2.718 83 G HA2 0.512 4.472 3.960 -0.000 0.000 0.295 83 G HA3 0.512 4.472 3.960 -0.000 0.000 0.295 83 G C -1.545 173.393 174.900 0.063 0.000 1.421 83 G CA -0.927 44.060 45.100 -0.189 0.000 0.902 83 G HN 0.343 nan 8.290 nan 0.000 0.501 84 T N 1.006 115.660 114.554 0.166 0.000 2.929 84 T HA 0.403 4.753 4.350 -0.000 0.000 0.331 84 T C 0.595 175.567 174.700 0.452 0.000 1.120 84 T CA -0.135 62.138 62.100 0.289 0.000 0.973 84 T CB 0.947 69.921 68.868 0.176 0.000 1.036 84 T HN 0.656 nan 8.240 nan 0.000 0.502 85 S N 2.709 118.758 115.700 0.581 0.000 2.555 85 S HA -0.005 4.465 4.470 -0.000 0.000 0.293 85 S C 1.854 176.578 174.600 0.206 0.000 1.248 85 S CA -0.481 57.955 58.200 0.394 0.000 1.096 85 S CB 0.164 63.612 63.200 0.413 0.000 0.881 85 S HN 0.795 nan 8.310 nan 0.000 0.498 86 R N 3.958 124.525 120.500 0.112 0.000 2.127 86 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 86 R C 1.866 178.198 176.300 0.052 0.000 1.134 86 R CA 2.031 58.175 56.100 0.072 0.000 0.975 86 R CB -0.340 29.980 30.300 0.033 0.000 0.865 86 R HN 0.786 nan 8.270 nan 0.000 0.447 87 E N 0.409 120.626 120.200 0.029 0.000 2.051 87 E HA -0.100 4.249 4.350 -0.000 0.000 0.189 87 E C 2.060 178.704 176.600 0.073 0.000 0.979 87 E CA 0.857 57.273 56.400 0.026 0.000 0.803 87 E CB -0.139 29.550 29.700 -0.019 0.000 0.761 87 E HN 0.472 nan 8.360 nan 0.000 0.451 88 A N 1.122 124.022 122.820 0.133 0.000 1.958 88 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 88 A C 2.107 179.784 177.584 0.156 0.000 1.178 88 A CA 1.540 53.701 52.037 0.206 0.000 0.642 88 A CB -0.639 18.599 19.000 0.397 0.000 0.816 88 A HN 0.332 nan 8.150 nan 0.000 0.453 89 I N -1.071 119.576 120.570 0.128 0.000 2.235 89 I HA -0.188 3.982 4.170 -0.000 0.000 0.241 89 I C 2.410 178.564 176.117 0.063 0.000 1.085 89 I CA 1.297 62.648 61.300 0.087 0.000 1.378 89 I CB -0.438 37.609 38.000 0.079 0.000 1.076 89 I HN 0.362 nan 8.210 nan 0.000 0.415 90 E N 0.372 120.605 120.200 0.056 0.000 2.187 90 E HA -0.330 4.020 4.350 -0.000 0.000 0.199 90 E C 2.146 178.767 176.600 0.036 0.000 1.004 90 E CA 1.366 57.788 56.400 0.037 0.000 0.813 90 E CB -0.101 29.617 29.700 0.029 0.000 0.736 90 E HN 0.515 nan 8.360 nan 0.000 0.468 91 Q N 0.006 119.836 119.800 0.049 0.000 1.965 91 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 91 Q C 2.416 178.444 176.000 0.047 0.000 0.981 91 Q CA 1.584 57.416 55.803 0.047 0.000 0.834 91 Q CB 0.029 28.804 28.738 0.061 0.000 0.900 91 Q HN 0.178 nan 8.270 nan 0.000 0.426 92 V N 1.529 121.477 119.914 0.057 0.000 2.233 92 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 92 V C 2.378 178.497 176.094 0.043 0.000 1.050 92 V CA 1.794 64.125 62.300 0.053 0.000 1.010 92 V CB -0.784 31.072 31.823 0.054 0.000 0.637 92 V HN 0.399 nan 8.190 nan 0.000 0.444 93 L N 0.284 121.528 121.223 0.035 0.000 2.197 93 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 93 L C 2.580 179.459 176.870 0.016 0.000 1.095 93 L CA 1.534 56.386 54.840 0.020 0.000 0.764 93 L CB -0.794 41.268 42.059 0.005 0.000 0.897 93 L HN 0.421 nan 8.230 nan 0.000 0.436 94 A N -0.416 122.416 122.820 0.020 0.000 2.119 94 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 94 A C 2.164 179.760 177.584 0.019 0.000 1.153 94 A CA 1.660 53.706 52.037 0.016 0.000 0.692 94 A CB -0.615 18.395 19.000 0.018 0.000 0.799 94 A HN 0.507 nan 8.150 nan 0.000 0.458 95 T N -4.819 109.753 114.554 0.030 0.000 3.163 95 T HA 0.419 4.769 4.350 -0.000 0.000 0.252 95 T C 1.201 175.926 174.700 0.041 0.000 1.056 95 T CA 0.972 63.093 62.100 0.035 0.000 0.947 95 T CB -0.084 68.811 68.868 0.046 0.000 1.016 95 T HN 1.601 nan 8.240 nan 0.000 0.554 96 G N 0.595 109.415 108.800 0.034 0.000 2.136 96 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 96 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 96 G C -0.020 174.916 174.900 0.060 0.000 0.989 96 G CA -0.011 45.112 45.100 0.039 0.000 0.682 96 G HN 0.693 nan 8.290 nan 0.000 0.522 97 V N 0.740 120.692 119.914 0.062 0.000 2.644 97 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 97 V C 0.111 176.256 176.094 0.084 0.000 1.053 97 V CA -0.747 61.598 62.300 0.075 0.000 0.987 97 V CB 1.715 33.580 31.823 0.070 0.000 1.006 97 V HN 0.231 nan 8.190 nan 0.000 0.472 98 D N 2.337 122.811 120.400 0.124 0.000 2.225 98 D HA 0.453 5.093 4.640 -0.000 0.000 0.248 98 D C -0.532 175.903 176.300 0.225 0.000 1.096 98 D CA 0.049 54.163 54.000 0.190 0.000 0.863 98 D CB 1.875 42.859 40.800 0.306 0.000 1.156 98 D HN 0.230 nan 8.370 nan 0.000 0.450 99 V N 3.112 123.125 119.914 0.165 0.000 2.459 99 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 99 V C -0.389 175.783 176.094 0.131 0.000 1.029 99 V CA -0.816 61.583 62.300 0.166 0.000 0.874 99 V CB 1.128 32.994 31.823 0.072 0.000 0.985 99 V HN 0.312 nan 8.190 nan 0.000 0.438 100 F N 4.496 124.492 119.950 0.076 0.000 2.411 100 F HA 0.562 5.089 4.527 -0.000 0.000 0.352 100 F C -0.015 175.807 175.800 0.037 0.000 1.123 100 F CA -0.493 57.554 58.000 0.079 0.000 1.044 100 F CB 1.462 40.470 39.000 0.013 0.000 1.135 100 F HN 0.260 nan 8.300 nan 0.000 0.461 101 L N 4.505 125.805 121.223 0.127 0.000 2.294 101 L HA 0.359 4.699 4.340 -0.000 0.000 0.283 101 L C -0.682 176.246 176.870 0.097 0.000 1.015 101 L CA -0.570 54.322 54.840 0.087 0.000 0.831 101 L CB 0.790 42.883 42.059 0.056 0.000 1.217 101 L HN 0.453 nan 8.230 nan 0.000 0.420 102 D N 6.975 127.417 120.400 0.070 0.000 2.347 102 D HA 0.433 5.073 4.640 -0.000 0.000 0.235 102 D C -0.567 175.755 176.300 0.037 0.000 1.149 102 D CA -0.005 54.029 54.000 0.056 0.000 0.850 102 D CB 0.571 41.386 40.800 0.026 0.000 1.061 102 D HN 0.453 nan 8.370 nan 0.000 0.487 103 I N -0.057 120.547 120.570 0.057 0.000 3.195 103 I HA 0.431 4.601 4.170 -0.000 0.000 0.313 103 I C -0.275 175.881 176.117 0.064 0.000 1.237 103 I CA -1.157 60.164 61.300 0.036 0.000 0.963 103 I CB 1.921 39.938 38.000 0.028 0.000 1.278 103 I HN 0.116 nan 8.210 nan 0.000 0.460 104 D N 2.068 122.473 120.400 0.008 0.000 2.383 104 D HA -0.008 4.632 4.640 -0.000 0.000 0.248 104 D C 1.050 177.388 176.300 0.063 0.000 1.170 104 D CA -0.569 53.455 54.000 0.039 0.000 0.977 104 D CB 0.978 41.714 40.800 -0.108 0.000 1.120 104 D HN 0.943 nan 8.370 nan 0.000 0.481 105 W N 0.545 121.937 121.300 0.153 0.000 2.350 105 W HA -0.217 4.443 4.660 -0.000 0.000 0.289 105 W C 1.365 177.854 176.519 -0.051 0.000 1.215 105 W CA 0.642 58.068 57.345 0.135 0.000 1.236 105 W CB -1.053 28.435 29.460 0.046 0.000 1.130 105 W HN 0.402 nan 8.180 nan 0.000 0.541 106 Q N 0.957 120.053 119.800 -1.172 0.000 1.967 106 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 106 Q C 2.872 178.604 176.000 -0.447 0.000 0.985 106 Q CA 2.109 57.272 55.803 -1.067 0.000 0.839 106 Q CB -1.102 26.953 28.738 -1.139 0.000 0.906 106 Q HN 0.391 nan 8.270 nan 0.000 0.423 107 G N 0.837 109.437 108.800 -0.333 0.000 2.475 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 107 G C 1.504 176.350 174.900 -0.090 0.000 1.125 107 G CA 1.037 46.036 45.100 -0.168 0.000 0.755 107 G HN 0.420 nan 8.290 nan 0.000 0.565 108 A N 0.533 123.321 122.820 -0.054 0.000 1.865 108 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 108 A C 2.335 179.878 177.584 -0.068 0.000 1.191 108 A CA 2.054 54.088 52.037 -0.006 0.000 0.623 108 A CB -0.596 18.460 19.000 0.093 0.000 0.826 108 A HN 0.453 nan 8.150 nan 0.000 0.444 109 Q N -0.772 118.978 119.800 -0.085 0.000 2.096 109 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 109 Q C 2.401 178.359 176.000 -0.070 0.000 0.982 109 Q CA 1.840 57.595 55.803 -0.079 0.000 0.850 109 Q CB -0.258 28.445 28.738 -0.057 0.000 0.901 109 Q HN 0.782 nan 8.270 nan 0.000 0.422 110 Q N 0.253 120.006 119.800 -0.079 0.000 2.020 110 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 110 Q C 2.231 178.219 176.000 -0.019 0.000 0.982 110 Q CA 1.217 56.990 55.803 -0.051 0.000 0.838 110 Q CB -0.172 28.528 28.738 -0.064 0.000 0.899 110 Q HN 0.433 nan 8.270 nan 0.000 0.423 111 I N 0.546 121.109 120.570 -0.013 0.000 2.163 111 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 111 I C 2.631 178.740 176.117 -0.013 0.000 1.085 111 I CA 1.181 62.485 61.300 0.007 0.000 1.347 111 I CB -0.437 37.572 38.000 0.014 0.000 1.044 111 I HN 0.194 nan 8.210 nan 0.000 0.408 112 R N 0.768 121.246 120.500 -0.037 0.000 2.249 112 R HA -0.257 4.083 4.340 -0.000 0.000 0.230 112 R C 2.162 178.432 176.300 -0.049 0.000 1.121 112 R CA 1.535 57.602 56.100 -0.054 0.000 0.997 112 R CB -0.025 30.220 30.300 -0.092 0.000 0.867 112 R HN 0.342 nan 8.270 nan 0.000 0.465 113 Q N 0.479 120.257 119.800 -0.036 0.000 2.226 113 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 113 Q C 0.994 176.981 176.000 -0.021 0.000 0.945 113 Q CA 1.375 57.159 55.803 -0.031 0.000 0.861 113 Q CB 0.431 29.155 28.738 -0.024 0.000 0.953 113 Q HN 0.164 nan 8.270 nan 0.000 0.490 114 K N -0.639 119.759 120.400 -0.004 0.000 2.444 114 K HA 0.231 4.551 4.320 -0.000 0.000 0.193 114 K C -0.246 176.356 176.600 0.004 0.000 1.024 114 K CA 0.192 56.483 56.287 0.008 0.000 1.077 114 K CB 0.489 33.010 32.500 0.036 0.000 0.833 114 K HN 0.196 nan 8.250 nan 0.000 0.517 115 M N 1.243 120.838 119.600 -0.008 0.000 3.303 115 M HA 0.092 4.572 4.480 -0.000 0.000 0.371 115 M C -2.388 173.898 176.300 -0.023 0.000 1.569 115 M CA -0.816 54.483 55.300 -0.003 0.000 0.694 115 M CB 1.947 34.559 32.600 0.020 0.000 2.534 115 M HN -0.212 nan 8.290 nan 0.000 0.447 116 P HA -0.085 nan 4.420 nan 0.000 0.259 116 P C 0.382 177.617 177.300 -0.108 0.000 1.307 116 P CA 0.984 64.020 63.100 -0.106 0.000 0.768 116 P CB -0.081 31.530 31.700 -0.149 0.000 1.199 117 H N -0.863 118.177 119.070 -0.049 0.000 2.652 117 H HA 0.398 4.954 4.556 -0.000 0.000 0.274 117 H C 0.885 176.157 175.328 -0.093 0.000 1.021 117 H CA -0.366 55.647 56.048 -0.059 0.000 1.187 117 H CB 0.408 30.140 29.762 -0.051 0.000 1.505 117 H HN 0.106 nan 8.280 nan 0.000 0.530 118 A N 1.377 124.209 122.820 0.019 0.000 2.351 118 A HA 0.478 4.798 4.320 -0.000 0.000 0.257 118 A C 0.438 177.975 177.584 -0.079 0.000 1.087 118 A CA -0.374 51.615 52.037 -0.080 0.000 0.798 118 A CB 0.755 19.718 19.000 -0.063 0.000 1.033 118 A HN 0.129 nan 8.150 nan 0.000 0.488 119 R N 0.576 120.980 120.500 -0.160 0.000 2.668 119 R HA 0.613 4.953 4.340 -0.000 0.000 0.279 119 R C -0.632 175.729 176.300 0.103 0.000 0.976 119 R CA -0.269 55.828 56.100 -0.004 0.000 0.978 119 R CB 1.735 32.021 30.300 -0.024 0.000 1.133 119 R HN 0.878 nan 8.270 nan 0.000 0.484 120 S N 1.335 117.185 115.700 0.250 0.000 2.521 120 S HA 0.674 5.144 4.470 -0.000 0.000 0.295 120 S C -0.164 174.773 174.600 0.562 0.000 1.098 120 S CA -0.853 57.563 58.200 0.360 0.000 0.999 120 S CB 1.408 64.737 63.200 0.215 0.000 1.034 120 S HN 0.470 nan 8.310 nan 0.000 0.483 121 I N 2.474 123.363 120.570 0.532 0.000 2.509 121 I HA 0.525 4.694 4.170 -0.000 0.000 0.293 121 I C -1.349 174.916 176.117 0.248 0.000 1.020 121 I CA -0.687 60.862 61.300 0.414 0.000 1.088 121 I CB 1.880 40.023 38.000 0.238 0.000 1.267 121 I HN 0.696 nan 8.210 nan 0.000 0.430 122 F N 6.750 126.702 119.950 0.002 0.000 2.467 122 F HA 0.631 5.158 4.527 -0.000 0.000 0.336 122 F C -0.732 175.021 175.800 -0.079 0.000 1.123 122 F CA -0.618 57.232 58.000 -0.251 0.000 0.964 122 F CB 1.200 39.938 39.000 -0.437 0.000 1.136 122 F HN 0.162 nan 8.300 nan 0.000 0.447 123 I N 6.180 126.456 120.570 -0.490 0.000 2.392 123 I HA 0.428 4.598 4.170 -0.000 0.000 0.295 123 I C -0.748 175.244 176.117 -0.209 0.000 0.985 123 I CA -0.274 60.889 61.300 -0.229 0.000 1.221 123 I CB 1.507 39.389 38.000 -0.197 0.000 1.366 123 I HN 0.448 nan 8.210 nan 0.000 0.467 124 L N 7.013 128.222 121.223 -0.023 0.000 2.341 124 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 124 L C -2.365 174.505 176.870 -0.001 0.000 1.009 124 L CA -1.823 53.034 54.840 0.029 0.000 0.819 124 L CB 2.629 44.731 42.059 0.073 0.000 1.323 124 L HN 0.350 nan 8.230 nan 0.000 0.425 125 P HA 0.187 nan 4.420 nan 0.000 0.276 125 P C -2.376 174.922 177.300 -0.003 0.000 1.244 125 P CA -1.449 61.652 63.100 0.001 0.000 0.801 125 P CB 0.649 32.352 31.700 0.005 0.000 1.006 126 P HA -0.046 nan 4.420 nan 0.000 0.229 126 P C 0.144 177.438 177.300 -0.010 0.000 1.160 126 P CA 0.927 64.024 63.100 -0.006 0.000 0.777 126 P CB 0.293 31.994 31.700 0.000 0.000 0.814 127 S N -2.839 112.856 115.700 -0.008 0.000 2.615 127 S HA 0.323 4.793 4.470 -0.000 0.000 0.268 127 S C 0.487 175.083 174.600 -0.007 0.000 1.146 127 S CA -0.898 57.296 58.200 -0.010 0.000 0.818 127 S CB 1.589 64.784 63.200 -0.007 0.000 1.111 127 S HN -0.210 nan 8.310 nan 0.000 0.465 128 K N -0.017 120.378 120.400 -0.008 0.000 2.103 128 K HA 0.207 4.527 4.320 -0.000 0.000 0.204 128 K C 1.723 178.322 176.600 -0.001 0.000 1.052 128 K CA 1.240 57.524 56.287 -0.005 0.000 0.945 128 K CB -0.417 32.079 32.500 -0.007 0.000 0.722 128 K HN 0.656 nan 8.250 nan 0.000 0.443 129 I N 0.826 121.394 120.570 -0.002 0.000 2.163 129 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 129 I C 2.308 178.426 176.117 0.001 0.000 1.085 129 I CA 1.267 62.566 61.300 -0.001 0.000 1.347 129 I CB -0.224 37.775 38.000 -0.002 0.000 1.044 129 I HN 0.225 nan 8.210 nan 0.000 0.408 130 E N 1.213 121.414 120.200 0.001 0.000 2.106 130 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 130 E C 1.953 178.556 176.600 0.005 0.000 0.984 130 E CA 1.048 57.450 56.400 0.003 0.000 0.806 130 E CB -0.251 29.451 29.700 0.004 0.000 0.750 130 E HN 0.320 nan 8.360 nan 0.000 0.458 131 L N 1.129 122.355 121.223 0.005 0.000 2.017 131 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 131 L C 1.980 178.855 176.870 0.008 0.000 1.073 131 L CA 2.461 57.306 54.840 0.007 0.000 0.745 131 L CB -0.942 41.122 42.059 0.009 0.000 0.894 131 L HN 0.256 nan 8.230 nan 0.000 0.432 132 D N -0.370 120.034 120.400 0.006 0.000 2.087 132 D HA -0.312 4.328 4.640 -0.000 0.000 0.192 132 D C 2.298 178.601 176.300 0.005 0.000 0.993 132 D CA 1.756 55.759 54.000 0.006 0.000 0.828 132 D CB -0.112 40.691 40.800 0.004 0.000 0.968 132 D HN 0.415 nan 8.370 nan 0.000 0.448 133 R N 0.282 120.784 120.500 0.003 0.000 2.096 133 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 133 R C 2.696 178.996 176.300 0.001 0.000 1.139 133 R CA 1.470 57.571 56.100 0.002 0.000 0.952 133 R CB -0.041 30.259 30.300 0.000 0.000 0.854 133 R HN 0.159 nan 8.270 nan 0.000 0.436 134 R N 0.068 120.569 120.500 0.003 0.000 2.092 134 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 134 R C 2.444 178.746 176.300 0.004 0.000 1.119 134 R CA 1.343 57.444 56.100 0.002 0.000 0.970 134 R CB -0.308 29.995 30.300 0.005 0.000 0.864 134 R HN 0.286 nan 8.270 nan 0.000 0.440 135 L N 0.352 121.579 121.223 0.007 0.000 2.027 135 L HA -0.155 4.184 4.340 -0.000 0.000 0.206 135 L C 2.405 179.281 176.870 0.009 0.000 1.074 135 L CA 1.341 56.187 54.840 0.010 0.000 0.745 135 L CB -0.312 41.755 42.059 0.014 0.000 0.898 135 L HN 0.144 nan 8.230 nan 0.000 0.433 136 R N 0.037 120.541 120.500 0.007 0.000 2.303 136 R HA -0.095 4.245 4.340 -0.000 0.000 0.225 136 R C 1.478 177.780 176.300 0.003 0.000 1.114 136 R CA 0.457 56.560 56.100 0.005 0.000 1.007 136 R CB -0.599 29.703 30.300 0.004 0.000 0.861 136 R HN 0.563 nan 8.270 nan 0.000 0.471 137 G N 1.438 110.239 108.800 0.002 0.000 2.672 137 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.324 137 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.324 137 G C 0.708 175.605 174.900 -0.004 0.000 1.286 137 G CA 0.962 46.061 45.100 -0.002 0.000 1.004 137 G HN 0.348 nan 8.290 nan 0.000 0.548 138 R N 1.981 122.478 120.500 -0.004 0.000 2.249 138 R HA 0.202 4.542 4.340 -0.000 0.000 0.230 138 R C 2.064 178.362 176.300 -0.004 0.000 1.121 138 R CA 2.236 58.333 56.100 -0.006 0.000 0.997 138 R CB -0.900 29.397 30.300 -0.004 0.000 0.867 138 R HN 2.425 nan 8.270 nan 0.000 0.465 139 G N -0.352 108.447 108.800 -0.002 0.000 2.165 139 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 139 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 139 G C -0.598 174.302 174.900 0.000 0.000 1.035 139 G CA 0.202 45.301 45.100 -0.001 0.000 0.744 139 G HN 0.460 nan 8.290 nan 0.000 0.501 140 Q N 0.523 120.324 119.800 0.002 0.000 3.244 140 Q HA 0.454 4.794 4.340 -0.000 0.000 0.249 140 Q C -1.226 174.777 176.000 0.004 0.000 0.951 140 Q CA -0.568 55.236 55.803 0.002 0.000 0.740 140 Q CB 1.479 30.217 28.738 0.001 0.000 1.334 140 Q HN 0.402 nan 8.270 nan 0.000 0.448 141 D N 0.435 120.838 120.400 0.005 0.000 2.622 141 D HA 0.149 4.789 4.640 -0.000 0.000 0.255 141 D C -0.589 175.715 176.300 0.007 0.000 1.246 141 D CA -0.434 53.570 54.000 0.007 0.000 0.795 141 D CB 1.844 42.649 40.800 0.009 0.000 1.369 141 D HN 0.341 nan 8.370 nan 0.000 0.425 142 S N 0.212 115.917 115.700 0.008 0.000 2.548 142 S HA 0.108 4.578 4.470 -0.000 0.000 0.277 142 S C 1.054 175.659 174.600 0.009 0.000 1.315 142 S CA -0.448 57.756 58.200 0.008 0.000 1.050 142 S CB 1.614 64.819 63.200 0.008 0.000 0.918 142 S HN 0.308 nan 8.310 nan 0.000 0.497 143 E N 1.911 122.115 120.200 0.007 0.000 2.273 143 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 143 E C 1.297 177.902 176.600 0.009 0.000 1.002 143 E CA 1.374 57.779 56.400 0.008 0.000 0.828 143 E CB -0.118 29.586 29.700 0.006 0.000 0.747 143 E HN 0.782 nan 8.360 nan 0.000 0.491 144 E N -0.160 120.047 120.200 0.010 0.000 2.072 144 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 144 E C 2.247 178.856 176.600 0.015 0.000 0.982 144 E CA 0.532 56.940 56.400 0.012 0.000 0.803 144 E CB -0.260 29.447 29.700 0.011 0.000 0.755 144 E HN 0.025 nan 8.360 nan 0.000 0.453 145 V N 1.261 121.184 119.914 0.015 0.000 2.427 145 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 145 V C 2.061 178.167 176.094 0.020 0.000 1.051 145 V CA 1.090 63.401 62.300 0.019 0.000 1.048 145 V CB -0.411 31.423 31.823 0.018 0.000 0.666 145 V HN 0.252 nan 8.190 nan 0.000 0.456 146 I N 0.938 121.518 120.570 0.016 0.000 2.142 146 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 146 I C 2.781 178.908 176.117 0.018 0.000 1.078 146 I CA 2.057 63.367 61.300 0.016 0.000 1.343 146 I CB -1.721 36.286 38.000 0.012 0.000 1.046 146 I HN 0.318 nan 8.210 nan 0.000 0.405 147 A N 0.387 123.216 122.820 0.016 0.000 1.986 147 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 147 A C 2.460 180.056 177.584 0.020 0.000 1.171 147 A CA 2.090 54.136 52.037 0.016 0.000 0.640 147 A CB -0.600 18.408 19.000 0.013 0.000 0.811 147 A HN 0.447 nan 8.150 nan 0.000 0.451 148 K N -0.739 119.675 120.400 0.023 0.000 2.021 148 K HA -0.049 4.270 4.320 -0.000 0.000 0.205 148 K C 2.320 178.940 176.600 0.035 0.000 1.047 148 K CA 0.841 57.146 56.287 0.029 0.000 0.943 148 K CB -0.176 32.343 32.500 0.032 0.000 0.725 148 K HN 0.419 nan 8.250 nan 0.000 0.439 149 R N 0.202 120.722 120.500 0.034 0.000 2.105 149 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 149 R C 2.317 178.639 176.300 0.036 0.000 1.135 149 R CA 1.673 57.795 56.100 0.038 0.000 0.967 149 R CB -0.323 29.997 30.300 0.033 0.000 0.861 149 R HN 0.248 nan 8.270 nan 0.000 0.442 150 M N 0.680 120.297 119.600 0.029 0.000 2.159 150 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 150 M C 2.040 178.357 176.300 0.028 0.000 1.063 150 M CA 1.692 57.008 55.300 0.025 0.000 1.110 150 M CB -0.183 32.428 32.600 0.018 0.000 1.374 150 M HN 0.103 nan 8.290 nan 0.000 0.411 151 A N -0.627 122.209 122.820 0.028 0.000 1.897 151 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 151 A C 2.174 179.781 177.584 0.039 0.000 1.181 151 A CA 1.713 53.766 52.037 0.027 0.000 0.620 151 A CB -0.909 18.107 19.000 0.026 0.000 0.821 151 A HN 0.716 nan 8.150 nan 0.000 0.443 152 Q N -0.506 119.325 119.800 0.053 0.000 2.170 152 Q HA -0.108 4.231 4.340 -0.000 0.000 0.203 152 Q C 2.102 178.155 176.000 0.088 0.000 0.976 152 Q CA 1.357 57.206 55.803 0.077 0.000 0.858 152 Q CB -0.291 28.495 28.738 0.079 0.000 0.907 152 Q HN 0.619 nan 8.270 nan 0.000 0.433 153 A N -0.156 122.706 122.820 0.070 0.000 1.873 153 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 153 A C 2.167 179.795 177.584 0.073 0.000 1.186 153 A CA 1.401 53.484 52.037 0.077 0.000 0.616 153 A CB -0.700 18.333 19.000 0.055 0.000 0.823 153 A HN 0.285 nan 8.150 nan 0.000 0.442 154 V N 0.189 120.127 119.914 0.041 0.000 2.392 154 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 154 V C 3.000 179.084 176.094 -0.017 0.000 1.059 154 V CA 1.887 64.195 62.300 0.014 0.000 1.051 154 V CB -1.463 30.359 31.823 -0.003 0.000 0.658 154 V HN 0.617 nan 8.190 nan 0.000 0.455 155 A N 0.212 123.027 122.820 -0.007 0.000 1.851 155 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 155 A C 2.219 179.743 177.584 -0.099 0.000 1.195 155 A CA 2.180 54.181 52.037 -0.061 0.000 0.622 155 A CB -0.670 18.346 19.000 0.027 0.000 0.831 155 A HN 0.527 nan 8.150 nan 0.000 0.444 156 E N -0.091 120.158 120.200 0.080 0.000 2.086 156 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 156 E C 1.972 178.721 176.600 0.247 0.000 1.012 156 E CA 2.098 58.641 56.400 0.237 0.000 0.812 156 E CB -0.392 29.498 29.700 0.316 0.000 0.743 156 E HN 0.625 nan 8.360 nan 0.000 0.453 157 M N -0.185 119.535 119.600 0.201 0.000 2.446 157 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 157 M C 2.061 178.344 176.300 -0.029 0.000 1.066 157 M CA 1.001 56.411 55.300 0.183 0.000 1.087 157 M CB -0.011 32.681 32.600 0.154 0.000 1.406 157 M HN 0.004 nan 8.290 nan 0.000 0.459 158 S N -0.661 114.910 115.700 -0.215 0.000 2.419 158 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 158 S C 1.351 175.618 174.600 -0.554 0.000 1.016 158 S CA 0.888 58.850 58.200 -0.397 0.000 0.974 158 S CB -0.486 62.327 63.200 -0.645 0.000 0.786 158 S HN 0.537 nan 8.310 nan 0.000 0.492 159 H N 0.182 119.077 119.070 -0.292 0.000 2.533 159 H HA 0.083 4.639 4.556 -0.000 0.000 0.271 159 H C 1.705 176.827 175.328 -0.344 0.000 1.000 159 H CA 0.462 56.350 56.048 -0.267 0.000 1.149 159 H CB -0.474 29.231 29.762 -0.095 0.000 1.375 159 H HN 0.714 nan 8.280 nan 0.000 0.582 160 Y N 1.258 121.185 120.300 -0.622 0.000 2.139 160 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 160 Y C 2.431 178.189 175.900 -0.238 0.000 1.179 160 Y CA 1.150 58.673 58.100 -0.961 0.000 1.161 160 Y CB -0.777 37.183 38.460 -0.833 0.000 0.970 160 Y HN 0.061 nan 8.280 nan 0.000 0.511 161 A N 0.616 122.699 122.820 -1.229 0.000 2.125 161 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 161 A C 1.966 179.408 177.584 -0.236 0.000 1.156 161 A CA 1.517 53.124 52.037 -0.717 0.000 0.671 161 A CB -0.786 17.718 19.000 -0.827 0.000 0.794 161 A HN 0.727 nan 8.150 nan 0.000 0.459 162 E N -1.622 118.505 120.200 -0.122 0.000 2.358 162 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 162 E C -0.355 176.173 176.600 -0.120 0.000 1.010 162 E CA 0.103 56.445 56.400 -0.097 0.000 0.856 162 E CB -0.033 29.609 29.700 -0.097 0.000 0.795 162 E HN 0.760 nan 8.360 nan 0.000 0.504 163 Y N 0.687 120.982 120.300 -0.008 0.000 2.334 163 Y HA 0.026 4.575 4.550 -0.000 0.000 0.325 163 Y C 1.430 177.358 175.900 0.047 0.000 1.308 163 Y CA -0.465 57.688 58.100 0.088 0.000 1.389 163 Y CB 0.556 39.153 38.460 0.229 0.000 1.328 163 Y HN -0.161 nan 8.280 nan 0.000 0.532 164 D N -0.375 120.150 120.400 0.207 0.000 2.162 164 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 164 D C -0.550 175.635 176.300 -0.192 0.000 0.964 164 D CA 1.501 55.481 54.000 -0.032 0.000 0.847 164 D CB 0.097 40.868 40.800 -0.049 0.000 0.988 164 D HN 0.374 nan 8.370 nan 0.000 0.480 165 Y N -0.426 120.008 120.300 0.224 0.000 2.524 165 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 165 Y C -0.402 175.626 175.900 0.213 0.000 1.012 165 Y CA -1.175 57.035 58.100 0.184 0.000 1.068 165 Y CB 1.950 40.503 38.460 0.155 0.000 1.249 165 Y HN -0.259 nan 8.280 nan 0.000 0.468 166 L N 3.887 125.303 121.223 0.322 0.000 2.376 166 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 166 L C -1.546 175.430 176.870 0.177 0.000 0.987 166 L CA -0.497 54.497 54.840 0.257 0.000 0.828 166 L CB 0.962 43.149 42.059 0.213 0.000 1.249 166 L HN 0.572 nan 8.230 nan 0.000 0.409 167 I N 5.462 126.111 120.570 0.131 0.000 2.378 167 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 167 I C -0.701 175.434 176.117 0.030 0.000 0.992 167 I CA -0.935 60.400 61.300 0.058 0.000 1.154 167 I CB 2.072 40.079 38.000 0.011 0.000 1.315 167 I HN 0.246 nan 8.210 nan 0.000 0.448 168 V N 6.193 126.116 119.914 0.014 0.000 2.334 168 V HA 0.155 4.274 4.120 -0.000 0.000 0.267 168 V C 0.494 176.580 176.094 -0.014 0.000 1.040 168 V CA -0.601 61.699 62.300 0.001 0.000 0.866 168 V CB 0.993 32.815 31.823 -0.002 0.000 1.019 168 V HN 0.629 nan 8.190 nan 0.000 0.468 169 N N 4.311 123.000 118.700 -0.019 0.000 2.819 169 N HA -0.005 4.735 4.740 -0.000 0.000 0.284 169 N C 0.641 176.154 175.510 0.005 0.000 1.196 169 N CA 0.221 53.259 53.050 -0.020 0.000 1.114 169 N CB 0.481 38.959 38.487 -0.014 0.000 1.437 169 N HN 0.716 nan 8.380 nan 0.000 0.518 170 D N 0.818 121.219 120.400 0.002 0.000 2.178 170 D HA -0.087 4.553 4.640 -0.000 0.000 0.217 170 D C -0.377 175.941 176.300 0.031 0.000 0.992 170 D CA 0.834 54.842 54.000 0.012 0.000 0.895 170 D CB 0.198 41.001 40.800 0.004 0.000 1.031 170 D HN 0.468 nan 8.370 nan 0.000 0.453 171 D N -0.422 119.994 120.400 0.026 0.000 2.233 171 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 171 D C 0.988 177.329 176.300 0.068 0.000 1.074 171 D CA -0.570 53.463 54.000 0.054 0.000 0.838 171 D CB 0.957 41.777 40.800 0.034 0.000 1.124 171 D HN -0.035 nan 8.370 nan 0.000 0.475 172 F N 4.119 124.054 119.950 -0.025 0.000 2.043 172 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 172 F C 1.794 177.574 175.800 -0.034 0.000 1.118 172 F CA 1.837 59.819 58.000 -0.031 0.000 1.202 172 F CB 0.057 39.037 39.000 -0.032 0.000 0.965 172 F HN 0.447 nan 8.300 nan 0.000 0.482 173 D N -0.480 119.962 120.400 0.071 0.000 2.103 173 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 173 D C 2.197 178.419 176.300 -0.129 0.000 0.997 173 D CA 2.468 56.445 54.000 -0.039 0.000 0.833 173 D CB -0.559 40.267 40.800 0.043 0.000 0.961 173 D HN 0.321 nan 8.370 nan 0.000 0.447 174 T N 1.117 115.625 114.554 -0.076 0.000 2.653 174 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 174 T C 1.992 176.616 174.700 -0.128 0.000 1.035 174 T CA 1.902 63.955 62.100 -0.078 0.000 1.154 174 T CB -0.398 68.445 68.868 -0.042 0.000 0.862 174 T HN 0.245 nan 8.240 nan 0.000 0.441 175 A N 1.172 123.886 122.820 -0.177 0.000 1.908 175 A HA -0.043 4.276 4.320 -0.000 0.000 0.218 175 A C 2.248 179.660 177.584 -0.287 0.000 1.181 175 A CA 1.510 53.417 52.037 -0.217 0.000 0.627 175 A CB -0.799 18.051 19.000 -0.251 0.000 0.818 175 A HN 0.435 nan 8.150 nan 0.000 0.445 176 L N -0.353 120.616 121.223 -0.424 0.000 2.201 176 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 176 L C 2.251 178.981 176.870 -0.232 0.000 1.105 176 L CA 2.632 57.234 54.840 -0.397 0.000 0.775 176 L CB -0.826 40.946 42.059 -0.479 0.000 0.913 176 L HN 0.344 nan 8.230 nan 0.000 0.440 177 T N -0.891 113.555 114.554 -0.179 0.000 2.851 177 T HA -0.098 4.252 4.350 -0.000 0.000 0.262 177 T C 1.480 176.115 174.700 -0.108 0.000 1.043 177 T CA 1.186 63.214 62.100 -0.120 0.000 1.140 177 T CB -0.254 68.563 68.868 -0.085 0.000 0.872 177 T HN 0.365 nan 8.240 nan 0.000 0.446 178 D N 1.149 121.485 120.400 -0.106 0.000 2.104 178 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 178 D C 2.091 178.325 176.300 -0.109 0.000 0.994 178 D CA 0.790 54.740 54.000 -0.083 0.000 0.830 178 D CB -0.345 40.416 40.800 -0.065 0.000 0.959 178 D HN 0.133 nan 8.370 nan 0.000 0.452 179 L N 1.640 122.782 121.223 -0.135 0.000 1.955 179 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 179 L C 2.150 178.927 176.870 -0.155 0.000 1.072 179 L CA 1.869 56.621 54.840 -0.146 0.000 0.755 179 L CB -0.568 41.394 42.059 -0.162 0.000 0.888 179 L HN -0.111 nan 8.230 nan 0.000 0.432 180 K N -1.457 118.852 120.400 -0.152 0.000 2.127 180 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 180 K C 1.891 178.427 176.600 -0.107 0.000 1.047 180 K CA 2.034 58.242 56.287 -0.132 0.000 0.927 180 K CB -0.479 31.951 32.500 -0.117 0.000 0.716 180 K HN 0.440 nan 8.250 nan 0.000 0.450 181 T N 1.554 116.049 114.554 -0.098 0.000 2.708 181 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 181 T C 1.891 176.534 174.700 -0.095 0.000 1.037 181 T CA 1.183 63.239 62.100 -0.074 0.000 1.146 181 T CB -0.188 68.647 68.868 -0.054 0.000 0.865 181 T HN 0.150 nan 8.240 nan 0.000 0.435 182 I N 0.895 121.364 120.570 -0.169 0.000 2.163 182 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 182 I C 2.212 178.209 176.117 -0.201 0.000 1.085 182 I CA 0.967 62.091 61.300 -0.293 0.000 1.347 182 I CB -0.445 37.217 38.000 -0.563 0.000 1.044 182 I HN 0.194 nan 8.210 nan 0.000 0.408 183 I N 0.580 121.028 120.570 -0.202 0.000 2.099 183 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 183 I C 2.663 178.772 176.117 -0.014 0.000 1.066 183 I CA 1.605 62.827 61.300 -0.130 0.000 1.324 183 I CB -1.461 36.471 38.000 -0.113 0.000 1.037 183 I HN 0.314 nan 8.210 nan 0.000 0.401 184 R N 0.846 121.330 120.500 -0.026 0.000 2.103 184 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 184 R C 2.293 178.609 176.300 0.027 0.000 1.142 184 R CA 2.058 58.161 56.100 0.005 0.000 0.960 184 R CB -0.206 30.089 30.300 -0.008 0.000 0.858 184 R HN 0.388 nan 8.270 nan 0.000 0.439 185 A N 1.138 123.971 122.820 0.020 0.000 1.877 185 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 185 A C 1.968 179.596 177.584 0.074 0.000 1.186 185 A CA 1.488 53.553 52.037 0.047 0.000 0.620 185 A CB -0.443 18.587 19.000 0.050 0.000 0.822 185 A HN 0.370 nan 8.150 nan 0.000 0.443 186 E N -0.075 120.180 120.200 0.092 0.000 2.085 186 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 186 E C 2.073 178.730 176.600 0.096 0.000 0.994 186 E CA 1.039 57.513 56.400 0.124 0.000 0.801 186 E CB -0.334 29.485 29.700 0.198 0.000 0.743 186 E HN 0.587 nan 8.360 nan 0.000 0.453 187 R N 0.175 120.728 120.500 0.089 0.000 2.293 187 R HA 0.007 4.346 4.340 -0.000 0.000 0.219 187 R C 1.956 178.299 176.300 0.071 0.000 1.091 187 R CA 0.336 56.481 56.100 0.075 0.000 1.004 187 R CB -0.060 30.281 30.300 0.069 0.000 0.865 187 R HN 0.134 nan 8.270 nan 0.000 0.469 188 L N 0.290 121.555 121.223 0.070 0.000 2.607 188 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 188 L C 0.541 177.450 176.870 0.065 0.000 1.123 188 L CA -0.211 54.671 54.840 0.070 0.000 0.890 188 L CB 0.063 42.158 42.059 0.060 0.000 1.103 188 L HN -0.019 nan 8.230 nan 0.000 0.468 189 R N 0.077 120.615 120.500 0.063 0.000 2.734 189 R HA -0.050 4.290 4.340 -0.000 0.000 0.266 189 R C 1.112 177.442 176.300 0.050 0.000 1.044 189 R CA -0.031 56.102 56.100 0.055 0.000 1.128 189 R CB 0.487 30.817 30.300 0.051 0.000 1.010 189 R HN -0.002 nan 8.270 nan 0.000 0.461 190 M N 2.189 121.815 119.600 0.042 0.000 2.080 190 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 190 M C 2.007 178.328 176.300 0.036 0.000 1.068 190 M CA 2.290 57.613 55.300 0.040 0.000 1.109 190 M CB -0.493 32.126 32.600 0.031 0.000 1.342 190 M HN 0.742 nan 8.290 nan 0.000 0.405 191 S N 0.137 115.852 115.700 0.025 0.000 2.365 191 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 191 S C 2.071 176.680 174.600 0.015 0.000 1.039 191 S CA 1.474 59.681 58.200 0.013 0.000 1.033 191 S CB -0.849 62.348 63.200 -0.005 0.000 0.887 191 S HN 0.598 nan 8.310 nan 0.000 0.447 192 R N 0.743 121.255 120.500 0.021 0.000 2.062 192 R HA 0.022 4.362 4.340 -0.000 0.000 0.231 192 R C 2.779 179.102 176.300 0.038 0.000 1.136 192 R CA 1.380 57.494 56.100 0.023 0.000 0.948 192 R CB -0.510 29.808 30.300 0.031 0.000 0.845 192 R HN 0.457 nan 8.270 nan 0.000 0.430 193 Q N 0.940 120.785 119.800 0.075 0.000 2.124 193 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 193 Q C 1.945 178.035 176.000 0.151 0.000 0.977 193 Q CA 1.220 57.114 55.803 0.152 0.000 0.850 193 Q CB -0.204 28.634 28.738 0.167 0.000 0.901 193 Q HN 0.300 nan 8.270 nan 0.000 0.429 194 K N 0.466 120.918 120.400 0.086 0.000 2.097 194 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 194 K C 2.027 178.657 176.600 0.051 0.000 1.049 194 K CA 1.420 57.748 56.287 0.068 0.000 0.933 194 K CB 0.205 32.729 32.500 0.041 0.000 0.717 194 K HN 0.017 nan 8.250 nan 0.000 0.442 195 Q N 0.953 120.770 119.800 0.027 0.000 1.969 195 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 195 Q C 2.062 178.045 176.000 -0.027 0.000 0.978 195 Q CA 1.627 57.431 55.803 0.002 0.000 0.830 195 Q CB -0.218 28.516 28.738 -0.007 0.000 0.896 195 Q HN 0.188 nan 8.270 nan 0.000 0.431 196 R N -1.085 119.371 120.500 -0.073 0.000 2.103 196 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 196 R C 0.627 176.747 176.300 -0.299 0.000 1.142 196 R CA 1.875 57.846 56.100 -0.214 0.000 0.960 196 R CB -0.213 29.887 30.300 -0.334 0.000 0.858 196 R HN 0.466 nan 8.270 nan 0.000 0.439 197 H N -0.369 118.707 119.070 0.011 0.000 2.577 197 H HA 0.067 4.622 4.556 -0.000 0.000 0.306 197 H C 0.625 175.957 175.328 0.007 0.000 1.109 197 H CA -0.240 55.813 56.048 0.009 0.000 1.063 197 H CB 0.374 30.142 29.762 0.010 0.000 1.535 197 H HN 0.265 nan 8.280 nan 0.000 0.532 198 D N 1.400 121.841 120.400 0.068 0.000 2.103 198 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 198 D C 2.290 178.619 176.300 0.048 0.000 0.997 198 D CA 1.452 55.480 54.000 0.048 0.000 0.833 198 D CB 0.238 41.050 40.800 0.020 0.000 0.961 198 D HN 0.451 nan 8.370 nan 0.000 0.447 199 A N 1.057 123.901 122.820 0.040 0.000 1.873 199 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 199 A C 2.371 179.981 177.584 0.045 0.000 1.193 199 A CA 2.132 54.190 52.037 0.034 0.000 0.629 199 A CB -1.135 17.881 19.000 0.027 0.000 0.826 199 A HN 0.428 nan 8.150 nan 0.000 0.447 200 L N 0.127 121.393 121.223 0.071 0.000 1.989 200 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 200 L C 2.269 179.163 176.870 0.040 0.000 1.071 200 L CA 2.091 56.968 54.840 0.062 0.000 0.749 200 L CB -0.600 41.514 42.059 0.092 0.000 0.890 200 L HN 0.466 nan 8.230 nan 0.000 0.431 201 I N -0.832 119.767 120.570 0.050 0.000 2.208 201 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 201 I C 2.414 178.544 176.117 0.022 0.000 1.097 201 I CA 1.332 62.650 61.300 0.029 0.000 1.363 201 I CB -0.582 37.440 38.000 0.037 0.000 1.051 201 I HN 0.304 nan 8.210 nan 0.000 0.413 202 S N 0.729 116.444 115.700 0.025 0.000 2.365 202 S HA -0.214 4.256 4.470 -0.000 0.000 0.221 202 S C 2.058 176.666 174.600 0.014 0.000 1.037 202 S CA 1.311 59.521 58.200 0.018 0.000 1.060 202 S CB -0.265 62.946 63.200 0.017 0.000 0.974 202 S HN 0.290 nan 8.310 nan 0.000 0.427 203 K N 1.147 121.556 120.400 0.015 0.000 2.074 203 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 203 K C 2.055 178.659 176.600 0.008 0.000 1.048 203 K CA 1.176 57.470 56.287 0.011 0.000 0.926 203 K CB -0.883 31.624 32.500 0.013 0.000 0.713 203 K HN 0.368 nan 8.250 nan 0.000 0.444 204 L N 0.432 121.659 121.223 0.007 0.000 2.046 204 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 204 L C 2.282 179.153 176.870 0.003 0.000 1.077 204 L CA 0.980 55.822 54.840 0.003 0.000 0.747 204 L CB -0.340 41.718 42.059 -0.002 0.000 0.896 204 L HN 0.135 nan 8.230 nan 0.000 0.432 205 L N -0.857 120.369 121.223 0.005 0.000 2.478 205 L HA 0.059 4.399 4.340 -0.000 0.000 0.223 205 L C 1.273 178.145 176.870 0.004 0.000 1.140 205 L CA -0.277 54.565 54.840 0.004 0.000 0.842 205 L CB -0.403 41.660 42.059 0.006 0.000 0.953 205 L HN 0.171 nan 8.230 nan 0.000 0.452 206 A N 0.000 122.823 122.820 0.005 0.000 2.254 206 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 206 A CA 0.000 52.040 52.037 0.004 0.000 0.836 206 A CB 0.000 19.003 19.000 0.005 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486