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 3eis_1_D DATA FIRST_RESID 4 DATA SEQUENCE ASTPTIGMIV PPAAGLVPAD GARLYPDLPF IASGLGLGSV TPEGYDAVIE DATA SEQUENCE SVVDHARRLQ KQGAAVVSLM GTSLSFYRGA AFNAALTVAM REATGLPCTT DATA SEQUENCE MSTAVLNGLR ALGVRRVALA TAYIDDVNER LAAFLAEESL VPTGXRSLGI DATA SEQUENCE TGVEAMARVD TATLVDLCVR AFEAAPDSDG ILLSXGGLLT LDAIPEVERR DATA SEQUENCE LGVPVVSSSP AGFWDAVRLA GGGAKARPGY GRLFDES 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.062 52.037 0.042 0.000 0.836 4 A CB 0.000 19.035 19.000 0.059 0.000 0.831 5 S N 0.030 115.750 115.700 0.033 0.000 2.601 5 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 5 S C 0.589 175.208 174.600 0.032 0.000 1.305 5 S CA 0.584 58.798 58.200 0.023 0.000 1.022 5 S CB 0.362 63.566 63.200 0.008 0.000 0.940 5 S HN 1.701 nan 8.310 nan 0.000 0.525 6 T N 2.366 116.936 114.554 0.027 0.000 3.427 6 T HA 0.431 4.781 4.350 -0.000 0.000 0.306 6 T C -2.650 172.061 174.700 0.018 0.000 1.733 6 T CA -1.453 60.670 62.100 0.038 0.000 1.599 6 T CB 0.342 69.239 68.868 0.048 0.000 0.964 6 T HN 0.425 nan 8.240 nan 0.000 0.701 7 P HA 0.198 nan 4.420 nan 0.000 0.271 7 P C -0.219 177.065 177.300 -0.026 0.000 1.218 7 P CA -0.032 63.049 63.100 -0.032 0.000 0.780 7 P CB 0.627 32.285 31.700 -0.071 0.000 0.901 8 T N 4.077 118.615 114.554 -0.026 0.000 2.779 8 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 8 T C 0.495 175.160 174.700 -0.058 0.000 0.938 8 T CA -0.071 62.021 62.100 -0.013 0.000 1.119 8 T CB -0.190 68.671 68.868 -0.013 0.000 0.891 8 T HN 0.173 nan 8.240 nan 0.000 0.526 9 I N 3.836 124.363 120.570 -0.072 0.000 2.325 9 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 9 I C 1.033 177.098 176.117 -0.087 0.000 1.019 9 I CA -0.514 60.656 61.300 -0.217 0.000 1.302 9 I CB 0.633 38.242 38.000 -0.652 0.000 1.401 9 I HN 0.626 nan 8.210 nan 0.000 0.485 10 G N 7.360 116.107 108.800 -0.088 0.000 2.335 10 G HA2 0.687 4.647 3.960 -0.000 0.000 0.316 10 G HA3 0.687 4.647 3.960 -0.000 0.000 0.316 10 G C -0.523 174.361 174.900 -0.026 0.000 1.129 10 G CA -0.558 44.529 45.100 -0.021 0.000 0.899 10 G HN 0.490 nan 8.290 nan 0.000 0.448 11 M N 1.878 121.495 119.600 0.029 0.000 2.464 11 M HA 0.460 4.940 4.480 -0.000 0.000 0.308 11 M C -0.855 175.472 176.300 0.044 0.000 1.127 11 M CA -0.569 54.748 55.300 0.028 0.000 0.913 11 M CB 2.969 35.600 32.600 0.051 0.000 1.689 11 M HN 0.249 nan 8.290 nan 0.000 0.445 12 I N 3.468 124.052 120.570 0.023 0.000 2.362 12 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 12 I C -0.680 175.428 176.117 -0.014 0.000 0.994 12 I CA -1.005 60.296 61.300 0.002 0.000 1.158 12 I CB 1.475 39.466 38.000 -0.015 0.000 1.315 12 I HN 0.419 nan 8.210 nan 0.000 0.451 13 V N 4.677 124.577 119.914 -0.023 0.000 2.789 13 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 13 V C -2.695 173.373 176.094 -0.043 0.000 1.073 13 V CA -2.305 59.988 62.300 -0.012 0.000 0.921 13 V CB 1.699 33.537 31.823 0.025 0.000 1.009 13 V HN 0.450 nan 8.190 nan 0.000 0.426 14 P HA 0.275 nan 4.420 nan 0.000 0.269 14 P C -2.357 174.933 177.300 -0.016 0.000 1.215 14 P CA -1.339 61.735 63.100 -0.043 0.000 0.780 14 P CB 0.536 32.218 31.700 -0.030 0.000 0.898 15 P HA -0.182 nan 4.420 nan 0.000 0.217 15 P C 1.410 178.715 177.300 0.009 0.000 1.148 15 P CA 2.073 65.173 63.100 0.001 0.000 0.828 15 P CB -0.473 31.226 31.700 -0.001 0.000 0.783 16 A N -0.643 122.182 122.820 0.008 0.000 2.172 16 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 16 A C 1.829 179.424 177.584 0.019 0.000 1.154 16 A CA 1.495 53.540 52.037 0.014 0.000 0.701 16 A CB -0.987 18.023 19.000 0.017 0.000 0.789 16 A HN 0.219 nan 8.150 nan 0.000 0.465 17 A N -0.974 121.860 122.820 0.022 0.000 2.637 17 A HA 0.515 4.835 4.320 -0.000 0.000 0.293 17 A C 1.638 179.242 177.584 0.033 0.000 1.216 17 A CA 0.623 52.678 52.037 0.029 0.000 0.956 17 A CB -0.696 18.327 19.000 0.039 0.000 1.174 17 A HN 0.545 nan 8.150 nan 0.000 0.525 18 G N 0.612 109.431 108.800 0.032 0.000 2.462 18 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 18 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 18 G C 1.266 176.199 174.900 0.056 0.000 1.121 18 G CA 1.541 46.667 45.100 0.045 0.000 0.758 18 G HN 0.867 nan 8.290 nan 0.000 0.559 19 L N -0.800 120.447 121.223 0.039 0.000 2.492 19 L HA 0.324 4.664 4.340 -0.000 0.000 0.223 19 L C 2.368 179.249 176.870 0.020 0.000 1.132 19 L CA 0.329 55.189 54.840 0.033 0.000 0.850 19 L CB -0.746 41.322 42.059 0.016 0.000 0.966 19 L HN -0.063 nan 8.230 nan 0.000 0.454 20 V N 0.975 120.905 119.914 0.028 0.000 2.287 20 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 20 V C 0.351 176.448 176.094 0.006 0.000 1.053 20 V CA 2.366 64.679 62.300 0.022 0.000 1.027 20 V CB -1.578 30.273 31.823 0.046 0.000 0.646 20 V HN 0.404 nan 8.190 nan 0.000 0.447 21 P HA -0.176 nan 4.420 nan 0.000 0.216 21 P C 1.585 178.679 177.300 -0.344 0.000 1.150 21 P CA 2.016 65.099 63.100 -0.029 0.000 0.843 21 P CB -0.160 31.603 31.700 0.105 0.000 0.787 22 A N -0.661 122.008 122.820 -0.252 0.000 2.067 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 22 A C 2.147 179.550 177.584 -0.302 0.000 1.158 22 A CA 1.773 53.632 52.037 -0.296 0.000 0.661 22 A CB -1.360 17.614 19.000 -0.044 0.000 0.801 22 A HN 0.094 nan 8.150 nan 0.000 0.452 23 D N -0.142 120.127 120.400 -0.218 0.000 2.097 23 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 23 D C 2.043 178.144 176.300 -0.332 0.000 0.989 23 D CA 1.702 55.575 54.000 -0.212 0.000 0.827 23 D CB -0.436 40.298 40.800 -0.109 0.000 0.966 23 D HN 0.319 nan 8.370 nan 0.000 0.456 24 G N -0.045 108.539 108.800 -0.359 0.000 2.430 24 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 24 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 24 G C 1.692 175.930 174.900 -1.104 0.000 1.146 24 G CA 0.879 45.661 45.100 -0.529 0.000 0.793 24 G HN 0.387 nan 8.290 nan 0.000 0.537 25 A N 0.826 122.811 122.820 -1.392 0.000 1.986 25 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 25 A C 2.272 179.509 177.584 -0.577 0.000 1.171 25 A CA 1.791 53.092 52.037 -1.227 0.000 0.640 25 A CB -0.478 17.872 19.000 -1.083 0.000 0.811 25 A HN 0.339 nan 8.150 nan 0.000 0.451 26 R N -0.380 119.824 120.500 -0.494 0.000 2.117 26 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 26 R C 1.807 177.861 176.300 -0.410 0.000 1.143 26 R CA 1.744 57.616 56.100 -0.380 0.000 0.968 26 R CB -0.431 29.620 30.300 -0.415 0.000 0.863 26 R HN 0.594 nan 8.270 nan 0.000 0.444 27 L N -0.674 120.217 121.223 -0.553 0.000 2.275 27 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 27 L C 0.301 176.742 176.870 -0.715 0.000 1.119 27 L CA 0.819 55.264 54.840 -0.657 0.000 0.790 27 L CB 0.013 41.540 42.059 -0.887 0.000 0.919 27 L HN 0.137 nan 8.230 nan 0.000 0.443 28 Y N -1.503 118.650 120.300 -0.246 0.000 2.748 28 Y HA 0.273 4.823 4.550 -0.000 0.000 0.359 28 Y C -1.634 174.243 175.900 -0.039 0.000 1.030 28 Y CA -2.160 55.889 58.100 -0.086 0.000 1.169 28 Y CB 0.327 38.792 38.460 0.009 0.000 1.127 28 Y HN -0.108 nan 8.280 nan 0.000 0.644 29 P HA -0.169 nan 4.420 nan 0.000 0.217 29 P C 0.424 177.790 177.300 0.110 0.000 1.151 29 P CA 1.704 64.841 63.100 0.062 0.000 0.849 29 P CB 0.405 32.125 31.700 0.035 0.000 0.787 30 D N -1.293 119.187 120.400 0.134 0.000 2.395 30 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 30 D C -0.065 176.324 176.300 0.147 0.000 1.146 30 D CA 0.131 54.204 54.000 0.121 0.000 0.830 30 D CB 0.080 40.937 40.800 0.095 0.000 0.958 30 D HN 0.148 nan 8.370 nan 0.000 0.501 31 L N 2.185 123.536 121.223 0.214 0.000 2.305 31 L HA 0.355 4.695 4.340 -0.000 0.000 0.284 31 L C -2.183 174.869 176.870 0.303 0.000 1.013 31 L CA -1.764 53.220 54.840 0.239 0.000 0.819 31 L CB 1.584 43.819 42.059 0.293 0.000 1.227 31 L HN -0.237 nan 8.230 nan 0.000 0.417 32 P HA 0.359 nan 4.420 nan 0.000 0.272 32 P C -1.168 176.297 177.300 0.275 0.000 1.223 32 P CA -0.123 63.068 63.100 0.151 0.000 0.784 32 P CB 0.530 32.254 31.700 0.040 0.000 0.923 33 F N -0.539 119.470 119.950 0.098 0.000 2.631 33 F HA 0.764 5.291 4.527 -0.000 0.000 0.308 33 F C -1.538 174.295 175.800 0.055 0.000 1.097 33 F CA -1.283 56.766 58.000 0.082 0.000 0.952 33 F CB 1.177 40.326 39.000 0.250 0.000 1.307 33 F HN 0.051 nan 8.300 nan 0.000 0.450 34 I N 2.420 123.056 120.570 0.110 0.000 2.569 34 I HA 0.707 4.877 4.170 -0.000 0.000 0.290 34 I C -0.656 175.535 176.117 0.124 0.000 1.088 34 I CA -1.148 60.162 61.300 0.017 0.000 1.047 34 I CB 2.048 40.042 38.000 -0.009 0.000 1.237 34 I HN 1.012 nan 8.210 nan 0.000 0.421 35 A N 3.864 126.756 122.820 0.120 0.000 2.325 35 A HA 0.818 5.138 4.320 -0.000 0.000 0.333 35 A C -0.531 177.107 177.584 0.090 0.000 1.155 35 A CA -0.497 51.620 52.037 0.132 0.000 0.814 35 A CB 1.647 20.744 19.000 0.162 0.000 1.206 35 A HN 0.575 nan 8.150 nan 0.000 0.482 36 S N 0.336 116.093 115.700 0.095 0.000 2.561 36 S HA 0.644 5.114 4.470 -0.000 0.000 0.303 36 S C -0.083 174.565 174.600 0.081 0.000 1.110 36 S CA 0.020 58.301 58.200 0.135 0.000 1.034 36 S CB 1.047 64.374 63.200 0.211 0.000 1.010 36 S HN 1.451 nan 8.310 nan 0.000 0.482 37 G N 4.327 113.171 108.800 0.073 0.000 2.335 37 G HA2 0.520 4.480 3.960 -0.000 0.000 0.314 37 G HA3 0.520 4.480 3.960 -0.000 0.000 0.314 37 G C -0.350 174.465 174.900 -0.141 0.000 1.129 37 G CA -0.617 44.472 45.100 -0.018 0.000 0.912 37 G HN 0.775 nan 8.290 nan 0.000 0.443 38 L N 1.649 122.677 121.223 -0.325 0.000 2.543 38 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 38 L C 1.840 178.598 176.870 -0.186 0.000 1.236 38 L CA 0.087 54.631 54.840 -0.493 0.000 0.871 38 L CB 0.749 42.617 42.059 -0.318 0.000 1.121 38 L HN 0.645 nan 8.230 nan 0.000 0.501 39 G N 3.106 111.854 108.800 -0.087 0.000 3.028 39 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.205 39 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.205 39 G C 1.203 176.095 174.900 -0.013 0.000 1.182 39 G CA -0.342 44.768 45.100 0.017 0.000 0.860 39 G HN 0.420 nan 8.290 nan 0.000 0.507 40 L N 1.255 122.451 121.223 -0.045 0.000 2.127 40 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 40 L C 2.809 179.666 176.870 -0.021 0.000 1.089 40 L CA 1.613 56.430 54.840 -0.039 0.000 0.757 40 L CB -1.100 40.928 42.059 -0.052 0.000 0.899 40 L HN 0.288 nan 8.230 nan 0.000 0.434 41 G N -2.668 106.124 108.800 -0.013 0.000 2.679 41 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 41 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 41 G C 1.559 176.458 174.900 -0.001 0.000 1.137 41 G CA 0.932 46.029 45.100 -0.005 0.000 0.787 41 G HN 0.456 nan 8.290 nan 0.000 0.534 42 S N -1.546 114.155 115.700 0.001 0.000 2.731 42 S HA 0.275 4.745 4.470 -0.000 0.000 0.244 42 S C 0.179 174.781 174.600 0.002 0.000 1.084 42 S CA 0.504 58.707 58.200 0.005 0.000 0.877 42 S CB 0.922 64.129 63.200 0.012 0.000 0.798 42 S HN 0.424 nan 8.310 nan 0.000 0.496 43 V N 1.298 121.212 119.914 0.000 0.000 2.808 43 V HA 0.682 4.802 4.120 -0.000 0.000 0.308 43 V C -0.477 175.611 176.094 -0.010 0.000 1.099 43 V CA -1.055 61.244 62.300 -0.002 0.000 0.920 43 V CB 1.106 32.930 31.823 0.003 0.000 1.014 43 V HN 0.286 nan 8.190 nan 0.000 0.425 44 T N 1.847 116.393 114.554 -0.014 0.000 2.794 44 T HA 0.608 4.958 4.350 -0.000 0.000 0.296 44 T C -2.021 172.666 174.700 -0.022 0.000 0.949 44 T CA -1.209 60.877 62.100 -0.023 0.000 1.101 44 T CB 0.705 69.559 68.868 -0.022 0.000 0.905 44 T HN 0.768 nan 8.240 nan 0.000 0.516 45 P HA 0.187 nan 4.420 nan 0.000 0.271 45 P C -0.249 177.037 177.300 -0.023 0.000 1.216 45 P CA -0.382 62.700 63.100 -0.029 0.000 0.776 45 P CB 0.385 32.056 31.700 -0.047 0.000 0.881 46 E N 1.980 122.175 120.200 -0.009 0.000 1.986 46 E HA 0.511 4.861 4.350 -0.000 0.000 0.264 46 E C 0.175 176.784 176.600 0.015 0.000 1.023 46 E CA -0.962 55.438 56.400 0.001 0.000 0.834 46 E CB -0.205 29.497 29.700 0.003 0.000 1.111 46 E HN 0.695 nan 8.360 nan 0.000 0.417 47 G N 1.565 110.383 108.800 0.030 0.000 2.617 47 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.686 47 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.686 47 G C -0.269 174.696 174.900 0.108 0.000 1.214 47 G CA -0.760 44.385 45.100 0.075 0.000 0.796 47 G HN 0.504 nan 8.290 nan 0.000 0.654 48 Y N 0.219 120.498 120.300 -0.035 0.000 2.256 48 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 48 Y C 2.721 178.636 175.900 0.025 0.000 1.155 48 Y CA 1.984 60.071 58.100 -0.022 0.000 1.203 48 Y CB 0.162 38.585 38.460 -0.063 0.000 0.980 48 Y HN 0.646 nan 8.280 nan 0.000 0.530 49 D N -0.404 120.079 120.400 0.138 0.000 2.117 49 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 49 D C 2.203 178.527 176.300 0.039 0.000 0.987 49 D CA 1.348 55.401 54.000 0.087 0.000 0.829 49 D CB -0.461 40.380 40.800 0.068 0.000 0.961 49 D HN 0.390 nan 8.370 nan 0.000 0.460 50 A N 0.488 123.319 122.820 0.019 0.000 1.930 50 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 50 A C 2.515 180.078 177.584 -0.034 0.000 1.175 50 A CA 0.959 52.994 52.037 -0.003 0.000 0.627 50 A CB -0.643 18.355 19.000 -0.004 0.000 0.815 50 A HN 0.134 nan 8.150 nan 0.000 0.443 51 V N 0.260 120.118 119.914 -0.094 0.000 2.295 51 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 51 V C 2.431 178.460 176.094 -0.108 0.000 1.049 51 V CA 2.170 64.367 62.300 -0.171 0.000 1.024 51 V CB -0.691 30.883 31.823 -0.416 0.000 0.648 51 V HN 0.578 nan 8.190 nan 0.000 0.447 52 I N -0.252 120.279 120.570 -0.064 0.000 2.179 52 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 52 I C 2.583 178.705 176.117 0.009 0.000 1.088 52 I CA 1.548 62.852 61.300 0.007 0.000 1.357 52 I CB -0.388 37.665 38.000 0.088 0.000 1.051 52 I HN 0.280 nan 8.210 nan 0.000 0.409 53 E N 0.492 120.701 120.200 0.015 0.000 2.118 53 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 53 E C 2.293 178.910 176.600 0.029 0.000 0.992 53 E CA 1.475 57.886 56.400 0.018 0.000 0.804 53 E CB -0.180 29.530 29.700 0.016 0.000 0.741 53 E HN 0.277 nan 8.360 nan 0.000 0.458 54 S N -1.291 114.428 115.700 0.032 0.000 2.355 54 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 54 S C 1.956 176.644 174.600 0.146 0.000 1.031 54 S CA 1.147 59.402 58.200 0.092 0.000 0.993 54 S CB -0.257 62.975 63.200 0.052 0.000 0.859 54 S HN 0.169 nan 8.310 nan 0.000 0.453 55 V N 1.418 121.361 119.914 0.048 0.000 2.343 55 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 55 V C 2.439 178.568 176.094 0.059 0.000 1.051 55 V CA 1.771 64.093 62.300 0.036 0.000 1.036 55 V CB -0.704 31.107 31.823 -0.020 0.000 0.654 55 V HN 0.390 nan 8.190 nan 0.000 0.451 56 V N 0.209 120.142 119.914 0.032 0.000 2.343 56 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 56 V C 2.280 178.386 176.094 0.020 0.000 1.051 56 V CA 2.262 64.573 62.300 0.018 0.000 1.036 56 V CB -0.671 31.155 31.823 0.006 0.000 0.654 56 V HN 0.574 nan 8.190 nan 0.000 0.451 57 D N -1.358 119.056 120.400 0.023 0.000 2.144 57 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 57 D C 2.100 178.343 176.300 -0.095 0.000 0.984 57 D CA 1.190 55.169 54.000 -0.035 0.000 0.834 57 D CB -0.306 40.462 40.800 -0.054 0.000 0.955 57 D HN 0.543 nan 8.370 nan 0.000 0.465 58 H N 0.341 119.399 119.070 -0.020 0.000 2.357 58 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 58 H C 2.083 177.399 175.328 -0.019 0.000 1.082 58 H CA 1.197 57.235 56.048 -0.017 0.000 1.342 58 H CB 0.057 29.809 29.762 -0.016 0.000 1.389 58 H HN 0.085 nan 8.280 nan 0.000 0.511 59 A N 1.658 124.527 122.820 0.082 0.000 1.883 59 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 59 A C 2.478 180.061 177.584 -0.001 0.000 1.186 59 A CA 1.480 53.534 52.037 0.028 0.000 0.624 59 A CB -0.488 18.518 19.000 0.010 0.000 0.822 59 A HN 0.326 nan 8.150 nan 0.000 0.444 60 R N -0.875 119.616 120.500 -0.015 0.000 2.105 60 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 60 R C 2.464 178.741 176.300 -0.039 0.000 1.135 60 R CA 1.559 57.642 56.100 -0.030 0.000 0.967 60 R CB -0.297 29.981 30.300 -0.036 0.000 0.861 60 R HN 0.528 nan 8.270 nan 0.000 0.442 61 R N 0.430 120.896 120.500 -0.057 0.000 2.075 61 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 61 R C 2.363 178.643 176.300 -0.034 0.000 1.126 61 R CA 1.049 57.111 56.100 -0.064 0.000 0.963 61 R CB -0.315 29.918 30.300 -0.111 0.000 0.858 61 R HN 0.195 nan 8.270 nan 0.000 0.435 62 L N 0.793 122.007 121.223 -0.014 0.000 2.083 62 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 62 L C 2.907 179.767 176.870 -0.017 0.000 1.083 62 L CA 1.108 55.945 54.840 -0.006 0.000 0.752 62 L CB -0.480 41.584 42.059 0.009 0.000 0.899 62 L HN 0.280 nan 8.230 nan 0.000 0.433 63 Q N 1.126 120.914 119.800 -0.020 0.000 2.050 63 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 63 Q C 2.035 178.021 176.000 -0.024 0.000 0.980 63 Q CA 1.745 57.534 55.803 -0.023 0.000 0.840 63 Q CB 0.027 28.751 28.738 -0.023 0.000 0.898 63 Q HN 0.459 nan 8.270 nan 0.000 0.424 64 K N -0.032 120.352 120.400 -0.026 0.000 2.283 64 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 64 K C 1.994 178.579 176.600 -0.025 0.000 1.048 64 K CA 0.955 57.226 56.287 -0.026 0.000 0.948 64 K CB 0.081 32.563 32.500 -0.030 0.000 0.742 64 K HN 0.292 nan 8.250 nan 0.000 0.458 65 Q N -0.752 119.033 119.800 -0.025 0.000 2.403 65 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 65 Q C 0.552 176.537 176.000 -0.024 0.000 0.932 65 Q CA 0.453 56.242 55.803 -0.024 0.000 0.945 65 Q CB 0.877 29.601 28.738 -0.023 0.000 1.045 65 Q HN 0.491 nan 8.270 nan 0.000 0.511 66 G N -0.020 108.766 108.800 -0.023 0.000 2.148 66 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 66 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 66 G C 0.128 175.013 174.900 -0.025 0.000 0.993 66 G CA -0.243 44.843 45.100 -0.023 0.000 0.661 66 G HN 0.461 nan 8.290 nan 0.000 0.518 67 A N 0.049 122.854 122.820 -0.026 0.000 2.483 67 A HA 0.757 5.077 4.320 -0.000 0.000 0.238 67 A C 1.618 179.178 177.584 -0.040 0.000 1.070 67 A CA 1.099 53.117 52.037 -0.033 0.000 0.770 67 A CB 0.622 19.604 19.000 -0.031 0.000 1.008 67 A HN 1.743 nan 8.150 nan 0.000 0.497 68 A N 1.620 124.409 122.820 -0.052 0.000 2.030 68 A HA 0.452 4.772 4.320 -0.000 0.000 0.215 68 A C 0.812 178.356 177.584 -0.067 0.000 1.164 68 A CA 1.287 53.290 52.037 -0.057 0.000 0.697 68 A CB -0.176 18.785 19.000 -0.064 0.000 0.827 68 A HN 1.855 nan 8.150 nan 0.000 0.457 69 V N -1.032 118.834 119.914 -0.081 0.000 3.120 69 V HA 0.570 4.689 4.120 -0.000 0.000 0.303 69 V C -2.013 174.032 176.094 -0.082 0.000 1.238 69 V CA -0.621 61.627 62.300 -0.087 0.000 1.008 69 V CB 2.338 34.088 31.823 -0.122 0.000 1.064 69 V HN 0.028 nan 8.190 nan 0.000 0.434 70 V N 4.017 123.892 119.914 -0.066 0.000 2.483 70 V HA 0.652 4.772 4.120 -0.000 0.000 0.297 70 V C -0.153 175.911 176.094 -0.050 0.000 1.027 70 V CA -0.245 62.025 62.300 -0.050 0.000 0.855 70 V CB 1.779 33.586 31.823 -0.027 0.000 0.995 70 V HN 0.953 nan 8.190 nan 0.000 0.424 71 S N 4.459 120.129 115.700 -0.050 0.000 2.449 71 S HA 0.624 5.094 4.470 -0.000 0.000 0.310 71 S C -0.758 173.836 174.600 -0.010 0.000 1.096 71 S CA -0.564 57.617 58.200 -0.032 0.000 1.095 71 S CB 1.145 64.322 63.200 -0.038 0.000 1.007 71 S HN 0.652 nan 8.310 nan 0.000 0.474 72 L N 6.963 128.183 121.223 -0.005 0.000 2.407 72 L HA 0.476 4.816 4.340 -0.000 0.000 0.282 72 L C -0.661 176.221 176.870 0.019 0.000 1.110 72 L CA 0.597 55.435 54.840 -0.003 0.000 0.863 72 L CB 0.042 42.090 42.059 -0.018 0.000 1.207 72 L HN 0.634 nan 8.230 nan 0.000 0.454 73 M N 3.934 123.549 119.600 0.025 0.000 2.598 73 M HA 0.438 4.918 4.480 -0.000 0.000 0.317 73 M C 1.151 177.486 176.300 0.057 0.000 1.179 73 M CA -0.082 55.250 55.300 0.053 0.000 0.936 73 M CB 1.322 33.958 32.600 0.059 0.000 1.713 73 M HN 0.698 nan 8.290 nan 0.000 0.460 74 G N 1.391 110.245 108.800 0.090 0.000 2.168 74 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 74 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 74 G C 0.151 175.114 174.900 0.105 0.000 0.997 74 G CA 0.897 46.057 45.100 0.100 0.000 0.708 74 G HN 0.892 nan 8.290 nan 0.000 0.520 75 T N -1.124 113.485 114.554 0.091 0.000 2.876 75 T HA 0.621 4.971 4.350 -0.000 0.000 0.289 75 T C 1.600 176.290 174.700 -0.017 0.000 1.014 75 T CA 0.780 62.903 62.100 0.038 0.000 0.986 75 T CB 1.347 70.199 68.868 -0.027 0.000 1.021 75 T HN 0.899 nan 8.240 nan 0.000 0.458 76 S N 4.075 119.681 115.700 -0.158 0.000 2.515 76 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 76 S C 2.102 176.316 174.600 -0.642 0.000 0.987 76 S CA 0.265 58.041 58.200 -0.707 0.000 0.936 76 S CB -0.637 62.153 63.200 -0.683 0.000 0.766 76 S HN 0.711 nan 8.310 nan 0.000 0.528 77 L N 2.299 123.363 121.223 -0.265 0.000 2.089 77 L HA -0.185 4.154 4.340 -0.000 0.000 0.213 77 L C 2.809 179.701 176.870 0.038 0.000 1.079 77 L CA 1.732 56.529 54.840 -0.071 0.000 0.758 77 L CB -0.753 41.291 42.059 -0.024 0.000 0.891 77 L HN 0.609 nan 8.230 nan 0.000 0.433 78 S N -0.969 114.693 115.700 -0.064 0.000 2.555 78 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 78 S C 1.178 175.754 174.600 -0.041 0.000 0.978 78 S CA 0.700 58.901 58.200 0.002 0.000 0.934 78 S CB -0.304 62.902 63.200 0.010 0.000 0.766 78 S HN 0.633 nan 8.310 nan 0.000 0.533 79 F N -2.702 117.170 119.950 -0.130 0.000 2.925 79 F HA 0.482 5.009 4.527 -0.000 0.000 0.359 79 F C 1.422 177.231 175.800 0.015 0.000 1.038 79 F CA -1.164 56.656 58.000 -0.299 0.000 1.130 79 F CB -0.254 38.252 39.000 -0.824 0.000 1.093 79 F HN 0.030 nan 8.300 nan 0.000 0.561 80 Y N 2.207 122.228 120.300 -0.465 0.000 2.181 80 Y HA 0.002 4.552 4.550 -0.000 0.000 0.288 80 Y C 1.964 177.829 175.900 -0.058 0.000 1.146 80 Y CA 1.782 59.715 58.100 -0.278 0.000 1.164 80 Y CB 0.069 38.315 38.460 -0.355 0.000 0.982 80 Y HN -0.136 nan 8.280 nan 0.000 0.515 81 R N 0.730 121.316 120.500 0.144 0.000 2.317 81 R HA 0.282 4.622 4.340 -0.000 0.000 0.208 81 R C 0.466 176.844 176.300 0.130 0.000 0.914 81 R CA 0.721 56.832 56.100 0.019 0.000 1.060 81 R CB -0.171 29.945 30.300 -0.307 0.000 1.015 81 R HN 0.516 nan 8.270 nan 0.000 0.498 82 G N -0.900 108.065 108.800 0.276 0.000 2.462 82 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.685 82 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.685 82 G C 0.398 175.608 174.900 0.518 0.000 1.295 82 G CA -0.378 44.938 45.100 0.359 0.000 0.941 82 G HN 0.072 nan 8.290 nan 0.000 0.554 83 A N -0.543 122.526 122.820 0.416 0.000 1.969 83 A HA 0.405 4.725 4.320 -0.000 0.000 0.218 83 A C 2.846 180.574 177.584 0.240 0.000 1.169 83 A CA 3.149 55.380 52.037 0.323 0.000 0.635 83 A CB -0.823 18.152 19.000 -0.042 0.000 0.810 83 A HN 2.388 nan 8.150 nan 0.000 0.445 84 A N -1.049 121.888 122.820 0.196 0.000 1.897 84 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 84 A C 2.015 179.713 177.584 0.190 0.000 1.181 84 A CA 1.469 53.597 52.037 0.152 0.000 0.620 84 A CB -0.713 18.363 19.000 0.126 0.000 0.821 84 A HN 0.649 nan 8.150 nan 0.000 0.443 85 F N 1.717 121.740 119.950 0.121 0.000 2.095 85 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 85 F C 1.966 177.847 175.800 0.136 0.000 1.104 85 F CA 2.004 60.079 58.000 0.126 0.000 1.232 85 F CB -0.573 38.511 39.000 0.140 0.000 0.987 85 F HN 0.350 nan 8.300 nan 0.000 0.475 86 N N 0.624 119.383 118.700 0.099 0.000 2.060 86 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 86 N C 1.861 177.338 175.510 -0.054 0.000 1.028 86 N CA 2.230 55.285 53.050 0.009 0.000 0.861 86 N CB -0.667 37.987 38.487 0.279 0.000 1.029 86 N HN 0.387 nan 8.380 nan 0.000 0.428 87 A N -0.151 122.683 122.820 0.024 0.000 1.898 87 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 87 A C 2.332 179.887 177.584 -0.048 0.000 1.181 87 A CA 1.896 53.935 52.037 0.004 0.000 0.620 87 A CB -1.149 17.873 19.000 0.036 0.000 0.819 87 A HN 0.479 nan 8.150 nan 0.000 0.442 88 A N -0.549 122.228 122.820 -0.072 0.000 1.897 88 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 88 A C 2.095 179.590 177.584 -0.148 0.000 1.181 88 A CA 1.567 53.561 52.037 -0.072 0.000 0.620 88 A CB -0.613 18.382 19.000 -0.008 0.000 0.821 88 A HN 0.660 nan 8.150 nan 0.000 0.443 89 L N -0.023 120.998 121.223 -0.336 0.000 2.042 89 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 89 L C 2.402 179.164 176.870 -0.181 0.000 1.076 89 L CA 2.779 57.412 54.840 -0.346 0.000 0.749 89 L CB -1.106 40.562 42.059 -0.651 0.000 0.893 89 L HN 0.369 nan 8.230 nan 0.000 0.432 90 T N -1.170 113.297 114.554 -0.146 0.000 2.652 90 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 90 T C 1.932 176.598 174.700 -0.057 0.000 1.039 90 T CA 1.967 64.021 62.100 -0.077 0.000 1.153 90 T CB -0.564 68.278 68.868 -0.044 0.000 0.863 90 T HN 0.358 nan 8.240 nan 0.000 0.428 91 V N 1.318 121.201 119.914 -0.051 0.000 2.548 91 V HA 0.031 4.151 4.120 -0.000 0.000 0.249 91 V C 2.521 178.597 176.094 -0.032 0.000 1.055 91 V CA 1.732 64.012 62.300 -0.033 0.000 1.065 91 V CB -1.099 30.712 31.823 -0.020 0.000 0.681 91 V HN 0.467 nan 8.190 nan 0.000 0.462 92 A N 0.267 123.062 122.820 -0.041 0.000 1.883 92 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 92 A C 2.256 179.824 177.584 -0.027 0.000 1.186 92 A CA 2.556 54.576 52.037 -0.028 0.000 0.624 92 A CB -0.607 18.375 19.000 -0.031 0.000 0.822 92 A HN 0.604 nan 8.150 nan 0.000 0.444 93 M N -1.220 118.357 119.600 -0.037 0.000 2.080 93 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 93 M C 2.439 178.724 176.300 -0.025 0.000 1.068 93 M CA 1.812 57.095 55.300 -0.030 0.000 1.109 93 M CB -0.367 32.211 32.600 -0.036 0.000 1.342 93 M HN 0.352 nan 8.290 nan 0.000 0.405 94 R N -0.033 120.451 120.500 -0.027 0.000 2.091 94 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 94 R C 2.082 178.370 176.300 -0.020 0.000 1.136 94 R CA 1.150 57.235 56.100 -0.024 0.000 0.959 94 R CB -0.374 29.912 30.300 -0.024 0.000 0.856 94 R HN 0.377 nan 8.270 nan 0.000 0.437 95 E N 0.334 120.524 120.200 -0.017 0.000 2.204 95 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 95 E C 1.846 178.438 176.600 -0.012 0.000 0.989 95 E CA 1.080 57.472 56.400 -0.013 0.000 0.824 95 E CB -0.038 29.656 29.700 -0.010 0.000 0.756 95 E HN 0.347 nan 8.360 nan 0.000 0.477 96 A N 0.976 123.788 122.820 -0.014 0.000 1.930 96 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 96 A C 2.359 179.934 177.584 -0.015 0.000 1.176 96 A CA 1.995 54.025 52.037 -0.013 0.000 0.632 96 A CB -0.406 18.587 19.000 -0.012 0.000 0.819 96 A HN 0.356 nan 8.150 nan 0.000 0.445 97 T N -5.469 109.075 114.554 -0.017 0.000 3.023 97 T HA 0.401 4.751 4.350 -0.000 0.000 0.249 97 T C 1.517 176.205 174.700 -0.020 0.000 1.050 97 T CA 1.170 63.259 62.100 -0.019 0.000 1.088 97 T CB 0.096 68.951 68.868 -0.021 0.000 0.946 97 T HN 1.649 nan 8.240 nan 0.000 0.480 98 G N 1.462 110.250 108.800 -0.019 0.000 2.148 98 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 98 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 98 G C -0.102 174.784 174.900 -0.023 0.000 0.981 98 G CA 0.489 45.577 45.100 -0.019 0.000 0.670 98 G HN 0.650 nan 8.290 nan 0.000 0.528 99 L N -0.052 121.155 121.223 -0.026 0.000 2.322 99 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 99 L C -2.126 174.723 176.870 -0.035 0.000 1.012 99 L CA -2.675 52.147 54.840 -0.032 0.000 0.815 99 L CB 1.742 43.781 42.059 -0.034 0.000 1.295 99 L HN -0.193 nan 8.230 nan 0.000 0.438 100 P HA 0.100 nan 4.420 nan 0.000 0.267 100 P C -1.113 176.158 177.300 -0.048 0.000 1.205 100 P CA -0.165 62.908 63.100 -0.045 0.000 0.765 100 P CB 0.490 32.156 31.700 -0.057 0.000 0.828 101 C N 1.989 121.264 119.300 -0.042 0.000 2.889 101 C HA 0.872 5.332 4.460 -0.000 0.000 0.307 101 C C 0.280 175.249 174.990 -0.036 0.000 1.251 101 C CA 0.029 59.023 59.018 -0.040 0.000 1.593 101 C CB 2.271 29.990 27.740 -0.035 0.000 2.104 101 C HN 0.621 nan 8.230 nan 0.000 0.476 102 T N -0.123 114.413 114.554 -0.031 0.000 2.661 102 T HA 0.773 5.123 4.350 -0.000 0.000 0.305 102 T C -1.262 173.436 174.700 -0.002 0.000 1.441 102 T CA 0.102 62.194 62.100 -0.014 0.000 0.999 102 T CB 1.499 70.357 68.868 -0.018 0.000 1.650 102 T HN 1.071 nan 8.240 nan 0.000 0.489 103 T N -0.645 113.925 114.554 0.026 0.000 2.864 103 T HA 0.467 4.817 4.350 -0.000 0.000 0.299 103 T C 1.262 176.008 174.700 0.076 0.000 1.166 103 T CA -0.587 61.536 62.100 0.038 0.000 1.007 103 T CB 1.417 70.305 68.868 0.033 0.000 1.219 103 T HN 0.667 nan 8.240 nan 0.000 0.506 104 M N 1.116 120.768 119.600 0.085 0.000 2.149 104 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 104 M C 2.105 178.487 176.300 0.137 0.000 1.064 104 M CA 1.912 57.285 55.300 0.122 0.000 1.102 104 M CB -0.481 32.197 32.600 0.130 0.000 1.369 104 M HN 0.798 nan 8.290 nan 0.000 0.408 105 S N -0.284 115.478 115.700 0.104 0.000 2.383 105 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 105 S C 1.713 176.471 174.600 0.263 0.000 1.030 105 S CA 1.867 60.120 58.200 0.088 0.000 1.002 105 S CB -0.522 62.546 63.200 -0.220 0.000 0.829 105 S HN 0.569 nan 8.310 nan 0.000 0.467 106 T N 2.208 116.897 114.554 0.226 0.000 2.777 106 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 106 T C 2.173 176.998 174.700 0.209 0.000 1.040 106 T CA 1.104 63.335 62.100 0.219 0.000 1.141 106 T CB -0.435 68.520 68.868 0.144 0.000 0.868 106 T HN 0.465 nan 8.240 nan 0.000 0.444 107 A N 0.998 123.942 122.820 0.208 0.000 1.902 107 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 107 A C 2.566 180.348 177.584 0.329 0.000 1.181 107 A CA 1.244 53.454 52.037 0.289 0.000 0.623 107 A CB -1.031 18.143 19.000 0.290 0.000 0.818 107 A HN 0.342 nan 8.150 nan 0.000 0.443 108 V N 0.270 120.332 119.914 0.247 0.000 2.255 108 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 108 V C 2.600 178.813 176.094 0.198 0.000 1.051 108 V CA 2.075 64.494 62.300 0.198 0.000 1.018 108 V CB -0.768 31.154 31.823 0.166 0.000 0.641 108 V HN 0.587 nan 8.190 nan 0.000 0.445 109 L N -0.063 121.299 121.223 0.231 0.000 2.012 109 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 109 L C 2.262 179.238 176.870 0.176 0.000 1.073 109 L CA 2.354 57.304 54.840 0.184 0.000 0.748 109 L CB -0.917 41.248 42.059 0.178 0.000 0.891 109 L HN 0.456 nan 8.230 nan 0.000 0.431 110 N N -0.346 118.492 118.700 0.230 0.000 2.166 110 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 110 N C 1.894 177.639 175.510 0.392 0.000 1.019 110 N CA 0.904 54.124 53.050 0.283 0.000 0.856 110 N CB -0.262 38.387 38.487 0.270 0.000 0.993 110 N HN 0.376 nan 8.380 nan 0.000 0.426 111 G N 1.320 110.337 108.800 0.362 0.000 2.421 111 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 111 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 111 G C 1.338 176.238 174.900 0.000 0.000 1.171 111 G CA 0.418 45.555 45.100 0.062 0.000 0.775 111 G HN 0.048 nan 8.290 nan 0.000 0.543 112 L N 0.542 121.786 121.223 0.036 0.000 2.046 112 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 112 L C 2.915 179.805 176.870 0.034 0.000 1.077 112 L CA 1.346 56.197 54.840 0.017 0.000 0.747 112 L CB -1.108 40.972 42.059 0.036 0.000 0.896 112 L HN 0.196 nan 8.230 nan 0.000 0.432 113 R N -0.851 119.691 120.500 0.071 0.000 2.073 113 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 113 R C 2.204 178.551 176.300 0.077 0.000 1.134 113 R CA 1.364 57.507 56.100 0.071 0.000 0.952 113 R CB -0.482 29.869 30.300 0.085 0.000 0.850 113 R HN 0.361 nan 8.270 nan 0.000 0.433 114 A N 0.514 123.406 122.820 0.120 0.000 2.076 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 114 A C 1.926 179.535 177.584 0.042 0.000 1.160 114 A CA 1.164 53.274 52.037 0.123 0.000 0.653 114 A CB -0.334 18.810 19.000 0.240 0.000 0.801 114 A HN 0.224 nan 8.150 nan 0.000 0.455 115 L N -1.830 119.393 121.223 -0.001 0.000 2.477 115 L HA 0.211 4.551 4.340 -0.000 0.000 0.220 115 L C 1.635 178.500 176.870 -0.009 0.000 1.106 115 L CA 0.540 55.362 54.840 -0.031 0.000 0.851 115 L CB -0.080 41.935 42.059 -0.074 0.000 0.994 115 L HN 0.536 nan 8.230 nan 0.000 0.462 116 G N 0.874 109.679 108.800 0.008 0.000 2.198 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 116 G C 0.058 174.962 174.900 0.007 0.000 1.042 116 G CA 0.088 45.194 45.100 0.011 0.000 0.791 116 G HN 0.102 nan 8.290 nan 0.000 0.502 117 V N 0.106 120.022 119.914 0.004 0.000 2.432 117 V HA 0.478 4.598 4.120 -0.000 0.000 0.271 117 V C 1.410 177.510 176.094 0.011 0.000 1.046 117 V CA 0.545 62.848 62.300 0.006 0.000 0.945 117 V CB 1.381 33.204 31.823 -0.001 0.000 0.992 117 V HN 0.476 nan 8.190 nan 0.000 0.471 118 R N 3.514 124.021 120.500 0.011 0.000 2.167 118 R HA 0.240 4.580 4.340 -0.000 0.000 0.195 118 R C 0.506 176.811 176.300 0.007 0.000 1.027 118 R CA -0.177 55.928 56.100 0.007 0.000 1.114 118 R CB 0.453 30.756 30.300 0.004 0.000 1.075 118 R HN 0.570 nan 8.270 nan 0.000 0.538 119 R N 1.741 122.248 120.500 0.011 0.000 2.210 119 R HA 0.213 4.553 4.340 -0.000 0.000 0.338 119 R C -0.955 175.359 176.300 0.024 0.000 1.062 119 R CA -0.162 55.944 56.100 0.010 0.000 0.902 119 R CB 1.637 31.940 30.300 0.005 0.000 1.050 119 R HN -0.024 nan 8.270 nan 0.000 0.461 120 V N 2.356 122.283 119.914 0.020 0.000 2.487 120 V HA 0.614 4.734 4.120 -0.000 0.000 0.298 120 V C -0.425 175.689 176.094 0.033 0.000 1.028 120 V CA -0.655 61.665 62.300 0.033 0.000 0.860 120 V CB 1.688 33.526 31.823 0.025 0.000 0.991 120 V HN 0.891 nan 8.190 nan 0.000 0.427 121 A N 7.272 130.127 122.820 0.058 0.000 2.316 121 A HA 0.827 5.147 4.320 -0.000 0.000 0.284 121 A C -0.690 176.923 177.584 0.048 0.000 1.115 121 A CA -0.549 51.520 52.037 0.053 0.000 0.812 121 A CB 0.567 19.624 19.000 0.094 0.000 1.064 121 A HN 0.903 nan 8.150 nan 0.000 0.489 122 L N 1.436 122.681 121.223 0.036 0.000 2.322 122 L HA 0.691 5.031 4.340 -0.000 0.000 0.281 122 L C 0.188 177.078 176.870 0.033 0.000 1.014 122 L CA -0.483 54.376 54.840 0.032 0.000 0.815 122 L CB 1.848 43.924 42.059 0.029 0.000 1.247 122 L HN 0.740 nan 8.230 nan 0.000 0.421 123 A N 2.137 124.972 122.820 0.024 0.000 2.332 123 A HA 0.800 5.120 4.320 -0.000 0.000 0.300 123 A C -0.201 177.374 177.584 -0.015 0.000 1.153 123 A CA -0.359 51.685 52.037 0.012 0.000 0.764 123 A CB 1.353 20.360 19.000 0.012 0.000 1.174 123 A HN 0.743 nan 8.150 nan 0.000 0.467 124 T N -1.793 112.742 114.554 -0.031 0.000 2.778 124 T HA 0.748 5.098 4.350 -0.000 0.000 0.293 124 T C -0.051 174.552 174.700 -0.160 0.000 1.144 124 T CA 0.045 62.068 62.100 -0.128 0.000 1.010 124 T CB 1.670 70.488 68.868 -0.083 0.000 1.325 124 T HN 1.587 nan 8.240 nan 0.000 0.515 125 A N 0.462 123.081 122.820 -0.334 0.000 2.749 125 A HA 0.602 4.922 4.320 -0.000 0.000 0.299 125 A C -0.872 176.603 177.584 -0.181 0.000 1.105 125 A CA -0.583 51.331 52.037 -0.207 0.000 0.987 125 A CB -0.545 18.354 19.000 -0.169 0.000 1.180 125 A HN 0.623 nan 8.150 nan 0.000 0.528 126 Y N -0.816 119.529 120.300 0.075 0.000 2.374 126 Y HA 0.519 5.069 4.550 -0.000 0.000 0.322 126 Y C 0.704 176.651 175.900 0.079 0.000 1.275 126 Y CA -1.558 56.600 58.100 0.097 0.000 1.307 126 Y CB 0.568 39.113 38.460 0.141 0.000 1.282 126 Y HN 0.298 nan 8.280 nan 0.000 0.509 127 I N 1.167 121.908 120.570 0.285 0.000 2.945 127 I HA -0.033 4.137 4.170 -0.000 0.000 0.292 127 I C 0.736 176.950 176.117 0.161 0.000 1.093 127 I CA -0.089 61.315 61.300 0.172 0.000 1.336 127 I CB 0.927 39.008 38.000 0.135 0.000 1.435 127 I HN 0.680 nan 8.210 nan 0.000 0.593 128 D N 2.457 122.923 120.400 0.109 0.000 2.126 128 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 128 D C 1.462 177.809 176.300 0.079 0.000 1.001 128 D CA 1.935 55.986 54.000 0.085 0.000 0.841 128 D CB -0.239 40.596 40.800 0.059 0.000 0.949 128 D HN 0.573 nan 8.370 nan 0.000 0.446 129 D N 0.110 120.557 120.400 0.078 0.000 2.172 129 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 129 D C 2.176 178.511 176.300 0.058 0.000 0.999 129 D CA 0.609 54.648 54.000 0.065 0.000 0.856 129 D CB -0.638 40.216 40.800 0.090 0.000 0.934 129 D HN 0.206 nan 8.370 nan 0.000 0.453 130 V N 0.827 120.806 119.914 0.108 0.000 2.446 130 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 130 V C 1.899 178.042 176.094 0.081 0.000 1.039 130 V CA 1.446 63.800 62.300 0.090 0.000 1.045 130 V CB -0.763 31.084 31.823 0.040 0.000 0.681 130 V HN 0.133 nan 8.190 nan 0.000 0.459 131 N N 0.052 118.826 118.700 0.123 0.000 2.166 131 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 131 N C 1.790 177.324 175.510 0.041 0.000 1.019 131 N CA 1.311 54.423 53.050 0.104 0.000 0.856 131 N CB -0.087 38.480 38.487 0.132 0.000 0.993 131 N HN 0.565 nan 8.380 nan 0.000 0.426 132 E N 0.843 121.062 120.200 0.031 0.000 2.049 132 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 132 E C 1.945 178.541 176.600 -0.007 0.000 1.007 132 E CA 0.972 57.375 56.400 0.004 0.000 0.809 132 E CB 0.014 29.709 29.700 -0.009 0.000 0.749 132 E HN 0.368 nan 8.360 nan 0.000 0.450 133 R N 0.595 121.077 120.500 -0.030 0.000 2.096 133 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 133 R C 2.549 178.930 176.300 0.135 0.000 1.127 133 R CA 0.608 56.699 56.100 -0.016 0.000 0.968 133 R CB -0.644 29.500 30.300 -0.260 0.000 0.861 133 R HN 0.278 nan 8.270 nan 0.000 0.440 134 L N 0.794 122.034 121.223 0.028 0.000 2.012 134 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 134 L C 2.414 179.237 176.870 -0.078 0.000 1.073 134 L CA 1.683 56.299 54.840 -0.373 0.000 0.748 134 L CB -0.497 41.229 42.059 -0.555 0.000 0.891 134 L HN 0.191 nan 8.230 nan 0.000 0.431 135 A N -0.448 122.359 122.820 -0.022 0.000 1.933 135 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 135 A C 2.410 180.015 177.584 0.036 0.000 1.175 135 A CA 1.599 53.642 52.037 0.009 0.000 0.628 135 A CB -0.697 18.306 19.000 0.005 0.000 0.814 135 A HN 0.554 nan 8.150 nan 0.000 0.444 136 A N -1.148 121.701 122.820 0.049 0.000 1.933 136 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 136 A C 2.023 179.659 177.584 0.086 0.000 1.175 136 A CA 1.516 53.582 52.037 0.049 0.000 0.628 136 A CB -0.702 18.320 19.000 0.037 0.000 0.814 136 A HN 0.698 nan 8.150 nan 0.000 0.444 137 F N 0.749 120.705 119.950 0.009 0.000 2.069 137 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 137 F C 1.895 177.702 175.800 0.013 0.000 1.113 137 F CA 1.983 60.008 58.000 0.041 0.000 1.214 137 F CB -0.322 38.732 39.000 0.089 0.000 0.978 137 F HN 0.152 nan 8.300 nan 0.000 0.474 138 L N 0.128 121.388 121.223 0.062 0.000 2.017 138 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 138 L C 2.847 179.653 176.870 -0.107 0.000 1.073 138 L CA 1.294 56.104 54.840 -0.050 0.000 0.745 138 L CB -1.347 40.742 42.059 0.050 0.000 0.894 138 L HN 0.268 nan 8.230 nan 0.000 0.432 139 A N -0.152 122.632 122.820 -0.059 0.000 1.902 139 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 139 A C 2.229 179.764 177.584 -0.083 0.000 1.181 139 A CA 1.807 53.810 52.037 -0.056 0.000 0.623 139 A CB -0.602 18.381 19.000 -0.029 0.000 0.818 139 A HN 0.478 nan 8.150 nan 0.000 0.443 140 E N -0.461 119.676 120.200 -0.106 0.000 2.147 140 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 140 E C 1.293 177.797 176.600 -0.161 0.000 1.005 140 E CA 1.685 58.010 56.400 -0.125 0.000 0.810 140 E CB -0.048 29.558 29.700 -0.157 0.000 0.736 140 E HN 0.553 nan 8.360 nan 0.000 0.460 141 E N -0.573 119.489 120.200 -0.231 0.000 2.437 141 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 141 E C -0.350 176.178 176.600 -0.120 0.000 1.029 141 E CA 0.584 56.855 56.400 -0.215 0.000 0.948 141 E CB 0.040 29.521 29.700 -0.365 0.000 1.082 141 E HN 0.268 nan 8.360 nan 0.000 0.456 142 S N -1.489 114.158 115.700 -0.089 0.000 3.586 142 S HA -0.188 4.282 4.470 -0.000 0.000 0.309 142 S C -0.120 174.457 174.600 -0.039 0.000 1.195 142 S CA 0.572 58.741 58.200 -0.052 0.000 0.895 142 S CB -2.093 61.084 63.200 -0.039 0.000 0.983 142 S HN 0.169 nan 8.310 nan 0.000 0.563 143 L N 0.922 122.119 121.223 -0.043 0.000 2.387 143 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 143 L C 0.484 177.342 176.870 -0.019 0.000 1.059 143 L CA -0.866 53.960 54.840 -0.023 0.000 0.801 143 L CB 1.592 43.642 42.059 -0.014 0.000 1.223 143 L HN 0.341 nan 8.230 nan 0.000 0.456 144 V N 3.180 123.088 119.914 -0.010 0.000 2.275 144 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 144 V C -2.234 173.857 176.094 -0.005 0.000 1.028 144 V CA -1.600 60.694 62.300 -0.010 0.000 0.810 144 V CB 1.060 32.876 31.823 -0.010 0.000 1.043 144 V HN 0.644 nan 8.190 nan 0.000 0.453 145 P HA 0.288 nan 4.420 nan 0.000 0.271 145 P C 0.551 177.846 177.300 -0.007 0.000 1.216 145 P CA 0.156 63.256 63.100 -0.000 0.000 0.771 145 P CB 1.151 32.853 31.700 0.002 0.000 0.864 146 T N 0.002 114.551 114.554 -0.008 0.000 2.638 146 T HA 0.421 4.771 4.350 -0.000 0.000 0.169 146 T C 1.007 175.694 174.700 -0.022 0.000 0.790 146 T CA 0.133 62.219 62.100 -0.023 0.000 1.151 146 T CB -0.823 68.021 68.868 -0.040 0.000 2.581 146 T HN 0.321 nan 8.240 nan 0.000 0.391 150 S N 0.866 116.583 115.700 0.028 0.000 2.548 150 S HA 0.505 4.975 4.470 -0.000 0.000 0.286 150 S C 0.740 175.347 174.600 0.013 0.000 1.098 150 S CA -0.666 57.548 58.200 0.023 0.000 0.930 150 S CB 1.201 64.433 63.200 0.053 0.000 1.070 150 S HN 0.540 nan 8.310 nan 0.000 0.480 151 L N 3.342 124.564 121.223 -0.003 0.000 2.610 151 L HA 0.293 4.633 4.340 -0.000 0.000 0.232 151 L C 1.444 178.320 176.870 0.010 0.000 1.149 151 L CA 0.518 55.357 54.840 -0.001 0.000 0.872 151 L CB -1.341 40.709 42.059 -0.015 0.000 0.992 151 L HN 1.011 nan 8.230 nan 0.000 0.447 152 G N 0.726 109.539 108.800 0.022 0.000 2.855 152 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.352 152 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.352 152 G C -0.272 174.648 174.900 0.035 0.000 1.415 152 G CA -0.737 44.386 45.100 0.038 0.000 0.871 152 G HN 0.071 nan 8.290 nan 0.000 0.543 153 I N 1.075 121.674 120.570 0.049 0.000 2.668 153 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 153 I C 0.745 176.878 176.117 0.026 0.000 1.168 153 I CA 0.861 62.190 61.300 0.048 0.000 1.424 153 I CB 0.397 38.431 38.000 0.055 0.000 1.377 153 I HN 0.449 nan 8.210 nan 0.000 0.560 154 T N 5.884 120.447 114.554 0.015 0.000 2.912 154 T HA 0.412 4.762 4.350 -0.000 0.000 0.326 154 T C 0.438 175.143 174.700 0.008 0.000 1.080 154 T CA -0.610 61.493 62.100 0.006 0.000 1.000 154 T CB 1.205 70.069 68.868 -0.007 0.000 1.008 154 T HN 0.794 nan 8.240 nan 0.000 0.473 155 G N 1.259 110.065 108.800 0.011 0.000 2.574 155 G HA2 0.434 4.394 3.960 -0.000 0.000 0.248 155 G HA3 0.434 4.394 3.960 -0.000 0.000 0.248 155 G C 1.269 176.174 174.900 0.008 0.000 1.422 155 G CA -0.576 44.531 45.100 0.011 0.000 1.051 155 G HN 0.441 nan 8.290 nan 0.000 0.560 156 V N 0.532 120.451 119.914 0.008 0.000 2.233 156 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 156 V C 2.886 178.983 176.094 0.006 0.000 1.050 156 V CA 2.297 64.601 62.300 0.007 0.000 1.010 156 V CB -0.534 31.293 31.823 0.007 0.000 0.637 156 V HN 0.563 nan 8.190 nan 0.000 0.444 157 E N 0.430 120.633 120.200 0.006 0.000 2.051 157 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 157 E C 2.356 178.959 176.600 0.005 0.000 0.991 157 E CA 1.560 57.964 56.400 0.006 0.000 0.799 157 E CB -0.715 28.989 29.700 0.006 0.000 0.748 157 E HN 0.571 nan 8.360 nan 0.000 0.449 158 A N 1.278 124.102 122.820 0.006 0.000 1.972 158 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 158 A C 2.144 179.729 177.584 0.002 0.000 1.169 158 A CA 1.264 53.304 52.037 0.005 0.000 0.635 158 A CB -0.362 18.642 19.000 0.006 0.000 0.810 158 A HN 0.109 nan 8.150 nan 0.000 0.446 159 M N -0.268 119.333 119.600 0.002 0.000 2.267 159 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 159 M C 2.199 178.499 176.300 0.000 0.000 1.063 159 M CA 1.245 56.545 55.300 -0.000 0.000 1.090 159 M CB -1.284 31.317 32.600 0.000 0.000 1.392 159 M HN 0.491 nan 8.290 nan 0.000 0.422 160 A N -0.555 122.266 122.820 0.002 0.000 2.209 160 A HA -0.079 4.241 4.320 -0.000 0.000 0.212 160 A C 1.979 179.564 177.584 0.002 0.000 1.158 160 A CA 0.787 52.826 52.037 0.002 0.000 0.742 160 A CB -0.420 18.581 19.000 0.003 0.000 0.790 160 A HN 0.532 nan 8.150 nan 0.000 0.472 161 R N -0.850 119.651 120.500 0.001 0.000 2.393 161 R HA 0.249 4.589 4.340 -0.000 0.000 0.244 161 R C -0.667 175.633 176.300 0.000 0.000 0.920 161 R CA -0.031 56.069 56.100 0.001 0.000 1.076 161 R CB 0.494 30.795 30.300 0.002 0.000 1.119 161 R HN 0.275 nan 8.270 nan 0.000 0.524 162 V N 1.032 120.945 119.914 -0.001 0.000 2.547 162 V HA 0.302 4.422 4.120 -0.000 0.000 0.299 162 V C -0.331 175.761 176.094 -0.003 0.000 1.040 162 V CA -0.629 61.670 62.300 -0.003 0.000 0.913 162 V CB 2.073 33.892 31.823 -0.006 0.000 0.992 162 V HN 0.003 nan 8.190 nan 0.000 0.449 163 D N 1.326 121.725 120.400 -0.003 0.000 2.596 163 D HA 0.348 4.988 4.640 -0.000 0.000 0.234 163 D C 0.902 177.201 176.300 -0.002 0.000 1.181 163 D CA -0.408 53.591 54.000 -0.002 0.000 0.856 163 D CB 2.725 43.525 40.800 -0.001 0.000 1.498 163 D HN 0.455 nan 8.370 nan 0.000 0.446 164 T N 0.619 115.173 114.554 -0.001 0.000 2.699 164 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 164 T C 1.703 176.402 174.700 -0.001 0.000 1.036 164 T CA 1.977 64.077 62.100 0.001 0.000 1.147 164 T CB -0.156 68.715 68.868 0.005 0.000 0.862 164 T HN 0.521 nan 8.240 nan 0.000 0.446 165 A N 1.225 124.044 122.820 -0.001 0.000 1.940 165 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 165 A C 2.536 180.119 177.584 -0.002 0.000 1.176 165 A CA 2.207 54.243 52.037 -0.002 0.000 0.631 165 A CB -1.260 17.739 19.000 -0.001 0.000 0.814 165 A HN 0.519 nan 8.150 nan 0.000 0.446 166 T N 0.554 115.107 114.554 -0.002 0.000 2.720 166 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 166 T C 1.768 176.466 174.700 -0.004 0.000 1.037 166 T CA 1.559 63.658 62.100 -0.002 0.000 1.144 166 T CB -0.369 68.497 68.868 -0.004 0.000 0.864 166 T HN 0.419 nan 8.240 nan 0.000 0.444 167 L N 0.554 121.774 121.223 -0.005 0.000 2.109 167 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 167 L C 2.693 179.559 176.870 -0.006 0.000 1.086 167 L CA 0.618 55.453 54.840 -0.007 0.000 0.760 167 L CB -0.773 41.281 42.059 -0.008 0.000 0.910 167 L HN 0.132 nan 8.230 nan 0.000 0.437 168 V N 0.594 120.505 119.914 -0.006 0.000 2.255 168 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 168 V C 2.229 178.321 176.094 -0.004 0.000 1.051 168 V CA 2.397 64.692 62.300 -0.009 0.000 1.018 168 V CB -0.563 31.253 31.823 -0.012 0.000 0.641 168 V HN 0.526 nan 8.190 nan 0.000 0.445 169 D N -0.465 119.935 120.400 0.000 0.000 2.149 169 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 169 D C 1.976 178.284 176.300 0.013 0.000 0.990 169 D CA 1.245 55.249 54.000 0.007 0.000 0.839 169 D CB -0.108 40.695 40.800 0.006 0.000 0.948 169 D HN 0.291 nan 8.370 nan 0.000 0.460 170 L N -0.026 121.202 121.223 0.009 0.000 2.046 170 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 170 L C 2.109 178.993 176.870 0.024 0.000 1.077 170 L CA 1.577 56.425 54.840 0.013 0.000 0.747 170 L CB -0.593 41.468 42.059 0.003 0.000 0.896 170 L HN 0.282 nan 8.230 nan 0.000 0.432 171 C N -2.102 117.209 119.300 0.019 0.000 2.457 171 C HA -0.053 4.407 4.460 -0.000 0.000 0.278 171 C C 2.706 177.731 174.990 0.059 0.000 1.309 171 C CA 0.669 59.705 59.018 0.029 0.000 1.735 171 C CB -0.599 27.140 27.740 -0.001 0.000 1.992 171 C HN 0.468 nan 8.230 nan 0.000 0.493 172 V N 0.782 120.721 119.914 0.042 0.000 2.270 172 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 172 V C 2.781 178.940 176.094 0.109 0.000 1.043 172 V CA 1.668 64.010 62.300 0.070 0.000 1.014 172 V CB -0.632 31.210 31.823 0.032 0.000 0.645 172 V HN 0.400 nan 8.190 nan 0.000 0.447 173 R N 0.073 120.613 120.500 0.067 0.000 2.091 173 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 173 R C 2.318 178.655 176.300 0.061 0.000 1.136 173 R CA 1.737 57.870 56.100 0.056 0.000 0.959 173 R CB -1.050 29.270 30.300 0.034 0.000 0.856 173 R HN 0.553 nan 8.270 nan 0.000 0.437 174 A N -0.236 122.627 122.820 0.072 0.000 1.898 174 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 174 A C 2.067 179.703 177.584 0.088 0.000 1.181 174 A CA 1.167 53.244 52.037 0.066 0.000 0.620 174 A CB -0.637 18.402 19.000 0.066 0.000 0.819 174 A HN 0.366 nan 8.150 nan 0.000 0.442 175 F N 0.779 120.724 119.950 -0.009 0.000 2.206 175 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 175 F C 2.037 177.832 175.800 -0.009 0.000 1.090 175 F CA 1.786 59.780 58.000 -0.010 0.000 1.323 175 F CB -0.132 38.860 39.000 -0.014 0.000 1.028 175 F HN 0.313 nan 8.300 nan 0.000 0.492 176 E N 0.076 120.336 120.200 0.099 0.000 2.333 176 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 176 E C 2.025 178.575 176.600 -0.083 0.000 1.007 176 E CA 0.631 57.030 56.400 -0.001 0.000 0.845 176 E CB -0.216 29.522 29.700 0.062 0.000 0.766 176 E HN 0.492 nan 8.360 nan 0.000 0.507 177 A N 0.493 123.269 122.820 -0.072 0.000 2.208 177 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 177 A C 1.058 178.574 177.584 -0.113 0.000 1.161 177 A CA 0.751 52.747 52.037 -0.068 0.000 0.782 177 A CB 0.381 19.363 19.000 -0.031 0.000 0.816 177 A HN 0.134 nan 8.150 nan 0.000 0.477 178 A N -0.383 122.313 122.820 -0.207 0.000 2.893 178 A HA 0.576 4.896 4.320 -0.000 0.000 0.298 178 A C -2.702 174.583 177.584 -0.498 0.000 1.227 178 A CA -0.592 51.298 52.037 -0.246 0.000 0.845 178 A CB 0.366 19.268 19.000 -0.164 0.000 1.430 178 A HN 0.029 nan 8.150 nan 0.000 0.493 179 P HA 0.061 nan 4.420 nan 0.000 0.253 179 P C 0.221 177.199 177.300 -0.537 0.000 1.281 179 P CA 1.022 63.630 63.100 -0.821 0.000 0.792 179 P CB -0.099 31.385 31.700 -0.361 0.000 1.193 180 D N -3.216 116.971 120.400 -0.354 0.000 2.398 180 D HA 0.045 4.685 4.640 -0.000 0.000 0.210 180 D C 0.196 176.445 176.300 -0.084 0.000 1.094 180 D CA -0.153 53.757 54.000 -0.150 0.000 0.839 180 D CB -0.243 40.492 40.800 -0.110 0.000 0.963 180 D HN -0.168 nan 8.370 nan 0.000 0.506 181 S N 1.036 116.661 115.700 -0.126 0.000 2.562 181 S HA 0.023 4.492 4.470 -0.000 0.000 0.281 181 S C 0.574 175.274 174.600 0.167 0.000 1.333 181 S CA -0.476 57.743 58.200 0.032 0.000 1.052 181 S CB 1.018 64.258 63.200 0.066 0.000 0.884 181 S HN 0.161 nan 8.310 nan 0.000 0.506 182 D N 1.092 121.554 120.400 0.104 0.000 2.317 182 D HA 0.195 4.835 4.640 -0.000 0.000 0.211 182 D C 0.987 177.335 176.300 0.081 0.000 0.966 182 D CA 0.614 54.667 54.000 0.088 0.000 0.876 182 D CB 0.136 40.960 40.800 0.041 0.000 0.927 182 D HN 0.655 nan 8.370 nan 0.000 0.519 183 G N -0.403 108.457 108.800 0.100 0.000 2.495 183 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 183 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 183 G C -1.793 173.149 174.900 0.071 0.000 1.397 183 G CA -0.821 44.309 45.100 0.050 0.000 0.790 183 G HN 0.009 nan 8.290 nan 0.000 0.486 184 I N 0.061 120.644 120.570 0.021 0.000 2.545 184 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 184 I C -1.041 175.075 176.117 -0.001 0.000 1.040 184 I CA -0.874 60.445 61.300 0.031 0.000 1.068 184 I CB 2.304 40.317 38.000 0.022 0.000 1.251 184 I HN 0.388 nan 8.210 nan 0.000 0.424 185 L N 7.290 128.520 121.223 0.011 0.000 2.262 185 L HA 0.515 4.854 4.340 -0.000 0.000 0.288 185 L C -1.052 175.822 176.870 0.006 0.000 1.035 185 L CA -0.401 54.441 54.840 0.005 0.000 0.820 185 L CB 1.189 43.257 42.059 0.014 0.000 1.204 185 L HN 0.517 nan 8.230 nan 0.000 0.424 186 L N 4.940 126.162 121.223 -0.002 0.000 2.265 186 L HA 0.670 5.010 4.340 -0.000 0.000 0.288 186 L C -0.128 176.744 176.870 0.003 0.000 1.058 186 L CA 0.858 55.696 54.840 -0.004 0.000 0.809 186 L CB 1.096 43.150 42.059 -0.009 0.000 1.179 186 L HN 0.745 nan 8.230 nan 0.000 0.429 190 G N -0.003 108.788 108.800 -0.014 0.000 3.044 190 G HA2 0.499 4.458 3.960 -0.000 0.000 0.223 190 G HA3 0.499 4.458 3.960 -0.000 0.000 0.223 190 G C -0.060 174.835 174.900 -0.008 0.000 1.123 190 G CA 0.176 45.271 45.100 -0.008 0.000 0.765 190 G HN 0.423 nan 8.290 nan 0.000 0.546 191 L N 0.465 121.681 121.223 -0.012 0.000 2.409 191 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 191 L C -0.564 176.298 176.870 -0.013 0.000 0.992 191 L CA -0.836 53.998 54.840 -0.011 0.000 0.817 191 L CB 2.164 44.215 42.059 -0.012 0.000 1.350 191 L HN -0.092 nan 8.230 nan 0.000 0.411 192 L N 2.761 123.974 121.223 -0.017 0.000 2.513 192 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 192 L C 1.070 177.927 176.870 -0.022 0.000 1.187 192 L CA 0.516 55.339 54.840 -0.029 0.000 0.895 192 L CB 0.700 42.736 42.059 -0.039 0.000 1.147 192 L HN 0.892 nan 8.230 nan 0.000 0.483 193 T N -0.773 113.768 114.554 -0.021 0.000 3.001 193 T HA 0.108 4.458 4.350 -0.000 0.000 0.251 193 T C 1.573 176.279 174.700 0.010 0.000 1.040 193 T CA -0.235 61.864 62.100 -0.003 0.000 0.985 193 T CB 0.218 69.091 68.868 0.008 0.000 1.011 193 T HN 0.450 nan 8.240 nan 0.000 0.509 194 L N 1.330 122.541 121.223 -0.021 0.000 2.079 194 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 194 L C 2.049 178.984 176.870 0.108 0.000 1.081 194 L CA 1.831 56.665 54.840 -0.010 0.000 0.752 194 L CB -0.487 41.427 42.059 -0.241 0.000 0.896 194 L HN 0.260 nan 8.230 nan 0.000 0.433 195 D N -0.271 120.180 120.400 0.085 0.000 2.264 195 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 195 D C 2.069 178.414 176.300 0.075 0.000 0.966 195 D CA 1.142 55.214 54.000 0.121 0.000 0.864 195 D CB 0.229 41.073 40.800 0.074 0.000 0.933 195 D HN 0.328 nan 8.370 nan 0.000 0.499 196 A N 0.278 123.126 122.820 0.047 0.000 2.014 196 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 196 A C 2.270 179.863 177.584 0.014 0.000 1.163 196 A CA 0.378 52.427 52.037 0.021 0.000 0.652 196 A CB -0.392 18.613 19.000 0.008 0.000 0.808 196 A HN 0.159 nan 8.150 nan 0.000 0.449 197 I N 0.663 121.256 120.570 0.037 0.000 2.099 197 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 197 I C -0.290 175.820 176.117 -0.012 0.000 1.066 197 I CA 1.713 63.021 61.300 0.013 0.000 1.324 197 I CB -1.192 36.838 38.000 0.050 0.000 1.037 197 I HN 0.240 nan 8.210 nan 0.000 0.401 198 P HA -0.189 nan 4.420 nan 0.000 0.218 198 P C 1.338 178.609 177.300 -0.048 0.000 1.149 198 P CA 1.622 64.699 63.100 -0.039 0.000 0.817 198 P CB 0.009 31.672 31.700 -0.061 0.000 0.785 199 E N 0.758 120.939 120.200 -0.032 0.000 2.077 199 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 199 E C 1.967 178.535 176.600 -0.052 0.000 0.989 199 E CA 1.141 57.519 56.400 -0.038 0.000 0.800 199 E CB -1.356 28.330 29.700 -0.023 0.000 0.746 199 E HN 0.059 nan 8.360 nan 0.000 0.452 200 V N -0.015 119.866 119.914 -0.055 0.000 2.515 200 V HA -0.177 3.942 4.120 -0.000 0.000 0.250 200 V C 1.707 177.729 176.094 -0.120 0.000 1.058 200 V CA 2.182 64.433 62.300 -0.083 0.000 1.064 200 V CB -0.386 31.391 31.823 -0.077 0.000 0.675 200 V HN 0.283 nan 8.190 nan 0.000 0.461 201 E N 0.319 120.454 120.200 -0.109 0.000 2.072 201 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 201 E C 2.400 178.932 176.600 -0.114 0.000 0.985 201 E CA 1.361 57.686 56.400 -0.126 0.000 0.801 201 E CB -0.324 29.309 29.700 -0.112 0.000 0.750 201 E HN 0.619 nan 8.360 nan 0.000 0.452 202 R N 1.324 121.770 120.500 -0.090 0.000 2.103 202 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 202 R C 2.168 178.419 176.300 -0.081 0.000 1.142 202 R CA 1.495 57.548 56.100 -0.077 0.000 0.960 202 R CB -0.018 30.244 30.300 -0.063 0.000 0.858 202 R HN 0.064 nan 8.270 nan 0.000 0.439 203 R N -0.607 119.839 120.500 -0.089 0.000 2.148 203 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 203 R C 1.421 177.645 176.300 -0.125 0.000 1.088 203 R CA 0.712 56.760 56.100 -0.088 0.000 0.985 203 R CB 0.132 30.389 30.300 -0.072 0.000 0.880 203 R HN 0.193 nan 8.270 nan 0.000 0.451 204 L N -1.949 119.157 121.223 -0.195 0.000 2.717 204 L HA 0.316 4.656 4.340 -0.000 0.000 0.239 204 L C 1.135 177.835 176.870 -0.284 0.000 1.086 204 L CA 0.886 55.528 54.840 -0.330 0.000 0.897 204 L CB 0.162 41.856 42.059 -0.607 0.000 1.214 204 L HN 0.343 nan 8.230 nan 0.000 0.508 205 G N 0.352 109.035 108.800 -0.194 0.000 2.179 205 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 205 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 205 G C 0.062 174.873 174.900 -0.148 0.000 1.010 205 G CA 0.493 45.512 45.100 -0.134 0.000 0.736 205 G HN 0.169 nan 8.290 nan 0.000 0.513 206 V N 1.525 121.310 119.914 -0.215 0.000 2.760 206 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 206 V C -2.026 173.966 176.094 -0.169 0.000 1.077 206 V CA -1.604 60.582 62.300 -0.191 0.000 0.910 206 V CB 2.801 34.455 31.823 -0.283 0.000 1.008 206 V HN 0.151 nan 8.190 nan 0.000 0.424 207 P HA 0.336 nan 4.420 nan 0.000 0.278 207 P C -1.119 176.103 177.300 -0.130 0.000 1.238 207 P CA -0.131 62.890 63.100 -0.132 0.000 0.794 207 P CB 1.541 33.165 31.700 -0.126 0.000 0.955 208 V N 3.211 123.034 119.914 -0.151 0.000 2.459 208 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 208 V C 0.383 176.364 176.094 -0.189 0.000 1.029 208 V CA -0.882 61.339 62.300 -0.132 0.000 0.874 208 V CB 1.978 33.738 31.823 -0.106 0.000 0.985 208 V HN 0.476 nan 8.190 nan 0.000 0.438 209 V N 3.707 123.531 119.914 -0.150 0.000 2.394 209 V HA 0.708 4.828 4.120 -0.000 0.000 0.282 209 V C 0.048 176.097 176.094 -0.074 0.000 1.031 209 V CA 0.132 62.326 62.300 -0.178 0.000 0.881 209 V CB 1.685 33.401 31.823 -0.179 0.000 0.982 209 V HN 0.897 nan 8.190 nan 0.000 0.451 210 S N 3.912 119.588 115.700 -0.040 0.000 2.442 210 S HA 0.376 4.846 4.470 -0.000 0.000 0.297 210 S C 1.345 176.001 174.600 0.094 0.000 1.131 210 S CA 0.000 58.222 58.200 0.036 0.000 1.092 210 S CB 1.462 64.699 63.200 0.061 0.000 0.998 210 S HN 1.427 nan 8.310 nan 0.000 0.478 211 S N 4.383 120.136 115.700 0.087 0.000 2.382 211 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 211 S C 1.886 176.576 174.600 0.149 0.000 1.027 211 S CA 1.429 59.704 58.200 0.124 0.000 0.991 211 S CB -0.735 62.535 63.200 0.117 0.000 0.823 211 S HN 0.626 nan 8.310 nan 0.000 0.469 212 S N 3.666 119.435 115.700 0.115 0.000 2.378 212 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 212 S C -0.361 174.318 174.600 0.132 0.000 1.037 212 S CA 1.702 59.963 58.200 0.103 0.000 1.069 212 S CB -1.463 61.769 63.200 0.054 0.000 1.006 212 S HN 0.608 nan 8.310 nan 0.000 0.423 213 P HA 0.098 nan 4.420 nan 0.000 0.225 213 P C 1.081 178.551 177.300 0.283 0.000 1.156 213 P CA 1.213 64.370 63.100 0.095 0.000 0.787 213 P CB -0.103 31.572 31.700 -0.042 0.000 0.802 214 A N 0.815 123.901 122.820 0.445 0.000 1.972 214 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 214 A C 2.581 180.490 177.584 0.541 0.000 1.169 214 A CA 1.858 54.234 52.037 0.565 0.000 0.635 214 A CB -1.930 17.278 19.000 0.347 0.000 0.810 214 A HN 0.285 nan 8.150 nan 0.000 0.446 215 G N -1.394 107.613 108.800 0.345 0.000 2.442 215 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 215 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 215 G C 1.424 176.459 174.900 0.225 0.000 1.141 215 G CA 1.210 46.459 45.100 0.249 0.000 0.763 215 G HN 0.459 nan 8.290 nan 0.000 0.554 216 F N -0.249 119.768 119.950 0.113 0.000 2.187 216 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 216 F C 2.334 178.160 175.800 0.043 0.000 1.091 216 F CA 1.066 59.076 58.000 0.017 0.000 1.308 216 F CB -0.328 38.653 39.000 -0.032 0.000 1.030 216 F HN 0.290 nan 8.300 nan 0.000 0.487 217 W N 1.383 122.853 121.300 0.284 0.000 2.335 217 W HA -0.277 4.383 4.660 -0.000 0.000 0.311 217 W C 2.000 178.598 176.519 0.132 0.000 1.213 217 W CA 2.277 59.784 57.345 0.270 0.000 1.274 217 W CB -0.689 29.004 29.460 0.389 0.000 1.148 217 W HN 0.092 nan 8.180 nan 0.000 0.498 218 D N -0.241 120.210 120.400 0.085 0.000 2.183 218 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 218 D C 2.336 178.496 176.300 -0.233 0.000 0.969 218 D CA 1.837 55.666 54.000 -0.285 0.000 0.842 218 D CB -0.474 40.314 40.800 -0.020 0.000 0.957 218 D HN 0.161 nan 8.370 nan 0.000 0.484 219 A N -0.190 122.527 122.820 -0.172 0.000 1.933 219 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 219 A C 2.404 179.814 177.584 -0.290 0.000 1.175 219 A CA 1.314 53.210 52.037 -0.235 0.000 0.628 219 A CB -0.743 18.073 19.000 -0.308 0.000 0.814 219 A HN 0.197 nan 8.150 nan 0.000 0.444 220 V N 0.425 120.131 119.914 -0.347 0.000 2.295 220 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 220 V C 2.644 178.581 176.094 -0.262 0.000 1.049 220 V CA 2.212 64.302 62.300 -0.351 0.000 1.024 220 V CB -0.846 30.673 31.823 -0.508 0.000 0.648 220 V HN 0.585 nan 8.190 nan 0.000 0.447 221 R N -0.086 120.228 120.500 -0.310 0.000 2.094 221 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 221 R C 2.317 178.501 176.300 -0.193 0.000 1.137 221 R CA 1.673 57.610 56.100 -0.271 0.000 0.943 221 R CB -0.746 29.309 30.300 -0.409 0.000 0.850 221 R HN 0.380 nan 8.270 nan 0.000 0.433 222 L N 0.562 121.669 121.223 -0.193 0.000 2.131 222 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 222 L C 2.499 179.299 176.870 -0.118 0.000 1.092 222 L CA 1.124 55.881 54.840 -0.138 0.000 0.759 222 L CB -0.392 41.592 42.059 -0.124 0.000 0.903 222 L HN 0.297 nan 8.230 nan 0.000 0.435 223 A N -1.010 121.729 122.820 -0.136 0.000 2.206 223 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 223 A C 1.883 179.416 177.584 -0.085 0.000 1.158 223 A CA 0.920 52.891 52.037 -0.110 0.000 0.761 223 A CB -0.448 18.475 19.000 -0.129 0.000 0.801 223 A HN 0.550 nan 8.150 nan 0.000 0.473 224 G N -1.588 107.160 108.800 -0.087 0.000 2.234 224 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.260 224 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.260 224 G C 0.891 175.764 174.900 -0.044 0.000 0.987 224 G CA 0.357 45.421 45.100 -0.060 0.000 0.625 224 G HN 1.590 nan 8.290 nan 0.000 0.532 225 G N 0.564 109.333 108.800 -0.051 0.000 2.202 225 G HA2 0.503 4.463 3.960 -0.000 0.000 0.251 225 G HA3 0.503 4.463 3.960 -0.000 0.000 0.251 225 G C 1.168 176.061 174.900 -0.011 0.000 1.219 225 G CA 0.495 45.579 45.100 -0.027 0.000 0.943 225 G HN 1.349 nan 8.290 nan 0.000 0.465 226 G N 1.700 110.509 108.800 0.015 0.000 2.916 226 G HA2 0.324 4.284 3.960 -0.000 0.000 0.205 226 G HA3 0.324 4.284 3.960 -0.000 0.000 0.205 226 G C 0.999 175.946 174.900 0.079 0.000 1.163 226 G CA 0.604 45.725 45.100 0.036 0.000 0.821 226 G HN 1.073 nan 8.290 nan 0.000 0.515 227 A N 0.291 123.172 122.820 0.101 0.000 2.540 227 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 227 A C 0.362 178.130 177.584 0.308 0.000 1.061 227 A CA 0.188 52.343 52.037 0.196 0.000 0.758 227 A CB 0.348 19.493 19.000 0.241 0.000 0.991 227 A HN 0.393 nan 8.150 nan 0.000 0.502 228 K N 1.571 122.126 120.400 0.259 0.000 2.164 228 K HA 0.594 4.914 4.320 -0.000 0.000 0.258 228 K C 0.098 176.737 176.600 0.065 0.000 0.951 228 K CA -0.232 56.187 56.287 0.221 0.000 0.844 228 K CB 1.887 34.467 32.500 0.133 0.000 1.099 228 K HN 0.800 nan 8.250 nan 0.000 0.435 229 A N 2.607 125.404 122.820 -0.040 0.000 2.498 229 A HA 0.122 4.442 4.320 -0.000 0.000 0.239 229 A C 0.004 177.483 177.584 -0.175 0.000 1.068 229 A CA -0.249 51.543 52.037 -0.409 0.000 0.766 229 A CB 0.181 19.041 19.000 -0.234 0.000 1.003 229 A HN 0.517 nan 8.150 nan 0.000 0.497 230 R N 1.640 122.013 120.500 -0.212 0.000 2.698 230 R HA 0.209 4.549 4.340 -0.000 0.000 0.266 230 R C -2.279 174.062 176.300 0.068 0.000 1.026 230 R CA -1.486 54.593 56.100 -0.035 0.000 1.102 230 R CB -0.465 29.840 30.300 0.009 0.000 0.978 230 R HN 0.612 nan 8.270 nan 0.000 0.436 231 P HA 0.279 nan 4.420 nan 0.000 0.280 231 P C 0.132 177.354 177.300 -0.131 0.000 1.272 231 P CA -0.253 62.852 63.100 0.008 0.000 0.819 231 P CB 1.167 32.858 31.700 -0.016 0.000 1.122 232 G N -0.472 108.205 108.800 -0.205 0.000 2.184 232 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.206 232 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.206 232 G C -0.157 174.369 174.900 -0.623 0.000 0.995 232 G CA -0.298 44.524 45.100 -0.463 0.000 0.651 232 G HN 0.494 nan 8.290 nan 0.000 0.511 233 Y N 0.901 121.215 120.300 0.023 0.000 2.699 233 Y HA 0.506 5.056 4.550 -0.000 0.000 0.282 233 Y C 1.187 177.117 175.900 0.050 0.000 1.058 233 Y CA 0.194 58.331 58.100 0.062 0.000 1.194 233 Y CB 1.038 39.568 38.460 0.116 0.000 1.193 233 Y HN 1.074 nan 8.280 nan 0.000 0.562 234 G N 0.078 108.897 108.800 0.032 0.000 2.515 234 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 234 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 234 G C 0.098 174.923 174.900 -0.124 0.000 1.274 234 G CA -0.512 44.540 45.100 -0.079 0.000 0.874 234 G HN 0.287 nan 8.290 nan 0.000 0.631 235 R N -0.035 120.372 120.500 -0.154 0.000 2.103 235 R HA -0.105 4.235 4.340 -0.000 0.000 0.242 235 R C 2.710 178.890 176.300 -0.200 0.000 1.142 235 R CA 2.529 58.543 56.100 -0.143 0.000 0.960 235 R CB -0.318 29.907 30.300 -0.125 0.000 0.858 235 R HN 0.709 nan 8.270 nan 0.000 0.439 236 L N 0.043 121.034 121.223 -0.387 0.000 1.989 236 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 236 L C 1.854 178.474 176.870 -0.418 0.000 1.071 236 L CA 1.849 56.361 54.840 -0.546 0.000 0.749 236 L CB -0.507 40.969 42.059 -0.970 0.000 0.890 236 L HN 0.232 nan 8.230 nan 0.000 0.431 237 F N -0.650 119.170 119.950 -0.217 0.000 2.206 237 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 237 F C 2.222 178.006 175.800 -0.026 0.000 1.090 237 F CA 0.454 58.374 58.000 -0.133 0.000 1.323 237 F CB -0.476 38.470 39.000 -0.090 0.000 1.028 237 F HN 0.130 nan 8.300 nan 0.000 0.492 238 D N 0.526 120.992 120.400 0.110 0.000 2.158 238 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 238 D C 1.509 177.850 176.300 0.068 0.000 0.995 238 D CA 1.383 55.420 54.000 0.062 0.000 0.846 238 D CB -0.356 40.448 40.800 0.006 0.000 0.941 238 D HN 0.428 nan 8.370 nan 0.000 0.456 239 E N 0.252 120.489 120.200 0.062 0.000 2.463 239 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 239 E C 0.715 177.410 176.600 0.158 0.000 1.041 239 E CA -0.239 56.210 56.400 0.080 0.000 0.879 239 E CB 0.478 30.202 29.700 0.041 0.000 0.997 239 E HN 0.177 nan 8.360 nan 0.000 0.478 240 S N 0.000 115.847 115.700 0.245 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.449 58.200 0.414 0.000 1.107 240 S CB 0.000 63.587 63.200 0.645 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517