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 2cnw_1_C DATA FIRST_RESID 4 DATA SEQUENCE QLSARLQEAI GRLRGRGRIT EEDLKATLRE IRRALMDADV NLEVARDFVE DATA SEQUENCE RVREEALGKQ VLESLTPAEV ILATVYEALK EALGGEARLP VLKDRNLWFL DATA SEQUENCE VGLQGSGKTT TAAKLALYYK GKGRRPLLVA ADTQRPAARE QLRLLGEKVG DATA SEQUENCE VPVLEVMDGE SPESIRRRVE EKARLEARDL ILVDTAGRLQ IDEPLMGELA DATA SEQUENCE RLKEVLGPDE VLLVLDAMTG QEALSVARAF DEKVGVTGLV LTKLDGDARG DATA SEQUENCE GAALSARHVT GKPIYFAGVS EKPEGLEPFY PERLAGRILG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.013 176.000 0.021 0.000 1.003 4 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 4 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 5 L N 2.991 124.226 121.223 0.020 0.000 2.452 5 L HA 0.214 4.554 4.340 0.000 0.000 0.267 5 L C 0.836 177.720 176.870 0.022 0.000 1.188 5 L CA -0.094 54.762 54.840 0.027 0.000 0.821 5 L CB 0.732 42.807 42.059 0.026 0.000 1.102 5 L HN 0.212 nan 8.230 nan 0.000 0.470 6 S N 1.312 117.027 115.700 0.025 0.000 2.572 6 S HA 0.170 4.640 4.470 0.000 0.000 0.279 6 S C 1.182 175.792 174.600 0.016 0.000 1.341 6 S CA -0.247 57.964 58.200 0.019 0.000 1.043 6 S CB 1.372 64.583 63.200 0.019 0.000 0.887 6 S HN 0.732 nan 8.310 nan 0.000 0.516 7 A N 2.896 125.723 122.820 0.013 0.000 1.915 7 A HA -0.242 4.078 4.320 0.000 0.000 0.220 7 A C 2.282 179.873 177.584 0.012 0.000 1.198 7 A CA 2.056 54.099 52.037 0.011 0.000 0.647 7 A CB -0.969 18.036 19.000 0.009 0.000 0.825 7 A HN 0.984 nan 8.150 nan 0.000 0.456 8 R N -0.563 119.945 120.500 0.013 0.000 2.096 8 R HA -0.031 4.309 4.340 0.000 0.000 0.235 8 R C 1.862 178.173 176.300 0.018 0.000 1.127 8 R CA 1.520 57.628 56.100 0.015 0.000 0.968 8 R CB -0.308 30.000 30.300 0.015 0.000 0.861 8 R HN 0.549 nan 8.270 nan 0.000 0.440 9 L N 0.041 121.277 121.223 0.022 0.000 2.270 9 L HA -0.042 4.298 4.340 0.000 0.000 0.210 9 L C 2.368 179.251 176.870 0.021 0.000 1.104 9 L CA 0.849 55.705 54.840 0.027 0.000 0.804 9 L CB -0.155 41.926 42.059 0.036 0.000 0.937 9 L HN 0.308 nan 8.230 nan 0.000 0.450 10 Q N -0.338 119.472 119.800 0.017 0.000 2.230 10 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 10 Q C 1.843 177.848 176.000 0.010 0.000 0.963 10 Q CA 0.947 56.757 55.803 0.012 0.000 0.866 10 Q CB 0.201 28.945 28.738 0.009 0.000 0.931 10 Q HN 0.483 nan 8.270 nan 0.000 0.452 11 E N 0.082 120.288 120.200 0.010 0.000 2.152 11 E HA -0.102 4.248 4.350 0.000 0.000 0.192 11 E C 1.826 178.432 176.600 0.009 0.000 0.983 11 E CA 0.643 57.048 56.400 0.009 0.000 0.818 11 E CB 0.091 29.796 29.700 0.008 0.000 0.758 11 E HN 0.290 nan 8.360 nan 0.000 0.467 12 A N 1.320 124.147 122.820 0.012 0.000 1.930 12 A HA -0.149 4.171 4.320 0.000 0.000 0.217 12 A C 2.035 179.626 177.584 0.011 0.000 1.175 12 A CA 0.843 52.888 52.037 0.013 0.000 0.627 12 A CB -0.265 18.746 19.000 0.018 0.000 0.815 12 A HN 0.101 nan 8.150 nan 0.000 0.443 13 I N 0.242 120.819 120.570 0.011 0.000 2.179 13 I HA -0.171 3.999 4.170 0.000 0.000 0.242 13 I C 2.726 178.846 176.117 0.005 0.000 1.088 13 I CA 1.440 62.745 61.300 0.008 0.000 1.357 13 I CB -2.012 35.992 38.000 0.007 0.000 1.051 13 I HN 0.332 nan 8.210 nan 0.000 0.409 14 G N 1.780 110.583 108.800 0.005 0.000 2.475 14 G HA2 -0.276 3.685 3.960 0.000 0.000 0.220 14 G HA3 -0.276 3.685 3.960 0.000 0.000 0.220 14 G C 1.614 176.515 174.900 0.003 0.000 1.125 14 G CA 0.813 45.915 45.100 0.003 0.000 0.755 14 G HN 0.546 nan 8.290 nan 0.000 0.565 15 R N 0.028 120.530 120.500 0.004 0.000 2.310 15 R HA 0.324 4.664 4.340 0.000 0.000 0.202 15 R C 1.381 177.682 176.300 0.003 0.000 0.933 15 R CA 0.243 56.345 56.100 0.003 0.000 1.054 15 R CB -0.233 30.070 30.300 0.004 0.000 0.985 15 R HN 0.382 nan 8.270 nan 0.000 0.489 16 L N 0.501 121.726 121.223 0.003 0.000 2.664 16 L HA 0.274 4.614 4.340 0.000 0.000 0.233 16 L C 0.944 177.814 176.870 0.000 0.000 1.113 16 L CA -0.391 54.450 54.840 0.002 0.000 0.896 16 L CB 0.201 42.262 42.059 0.003 0.000 1.163 16 L HN 0.102 nan 8.230 nan 0.000 0.497 17 R N 1.156 121.656 120.500 0.000 0.000 2.421 17 R HA 0.212 4.552 4.340 0.000 0.000 0.305 17 R C 0.903 177.203 176.300 -0.001 0.000 1.039 17 R CA 1.008 57.108 56.100 -0.001 0.000 1.003 17 R CB 0.199 30.498 30.300 -0.001 0.000 0.959 17 R HN 0.271 nan 8.270 nan 0.000 0.427 18 G N 4.208 113.007 108.800 -0.002 0.000 2.136 18 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 18 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 18 G C 0.462 175.361 174.900 -0.001 0.000 0.989 18 G CA 0.297 45.396 45.100 -0.002 0.000 0.682 18 G HN 0.720 nan 8.290 nan 0.000 0.522 19 R N -0.007 120.492 120.500 -0.001 0.000 2.509 19 R HA 0.432 4.772 4.340 0.000 0.000 0.300 19 R C 1.815 178.114 176.300 -0.001 0.000 0.985 19 R CA 0.379 56.479 56.100 -0.001 0.000 1.092 19 R CB 0.441 30.740 30.300 -0.000 0.000 1.237 19 R HN 1.190 nan 8.270 nan 0.000 0.546 20 G N 2.423 111.222 108.800 -0.002 0.000 2.596 20 G HA2 -0.389 3.571 3.960 0.000 0.000 0.295 20 G HA3 -0.389 3.571 3.960 0.000 0.000 0.295 20 G C -0.157 174.742 174.900 -0.002 0.000 1.240 20 G CA -0.024 45.075 45.100 -0.002 0.000 0.985 20 G HN 0.360 nan 8.290 nan 0.000 0.555 21 R N 0.387 120.885 120.500 -0.002 0.000 2.784 21 R HA 0.439 4.779 4.340 0.000 0.000 0.266 21 R C 0.776 177.075 176.300 -0.002 0.000 1.044 21 R CA 0.760 56.858 56.100 -0.002 0.000 1.151 21 R CB 0.072 30.371 30.300 -0.002 0.000 1.037 21 R HN 0.702 nan 8.270 nan 0.000 0.478 22 I N -2.037 118.532 120.570 -0.002 0.000 2.646 22 I HA 0.454 4.624 4.170 0.000 0.000 0.299 22 I C 0.195 176.310 176.117 -0.003 0.000 1.036 22 I CA -0.993 60.306 61.300 -0.002 0.000 1.074 22 I CB 2.168 40.167 38.000 -0.002 0.000 1.258 22 I HN 0.552 nan 8.210 nan 0.000 0.430 23 T N 0.032 114.584 114.554 -0.002 0.000 2.828 23 T HA 0.258 4.608 4.350 0.000 0.000 0.290 23 T C 0.776 175.475 174.700 -0.003 0.000 1.019 23 T CA -0.425 61.674 62.100 -0.003 0.000 1.031 23 T CB 1.211 70.078 68.868 -0.002 0.000 1.001 23 T HN 0.752 nan 8.240 nan 0.000 0.531 24 E N 0.102 120.299 120.200 -0.004 0.000 2.209 24 E HA -0.191 4.160 4.350 0.000 0.000 0.196 24 E C 1.907 178.504 176.600 -0.004 0.000 0.993 24 E CA 1.122 57.519 56.400 -0.005 0.000 0.819 24 E CB 0.012 29.709 29.700 -0.005 0.000 0.745 24 E HN 0.844 nan 8.360 nan 0.000 0.477 25 E N 0.775 120.973 120.200 -0.003 0.000 2.107 25 E HA -0.169 4.181 4.350 0.000 0.000 0.191 25 E C 1.812 178.411 176.600 -0.001 0.000 0.982 25 E CA 0.666 57.065 56.400 -0.002 0.000 0.809 25 E CB 0.166 29.866 29.700 -0.001 0.000 0.756 25 E HN 0.080 nan 8.360 nan 0.000 0.459 26 D N 0.502 120.901 120.400 -0.001 0.000 2.183 26 D HA -0.128 4.512 4.640 0.000 0.000 0.203 26 D C 2.256 178.556 176.300 -0.001 0.000 0.969 26 D CA 0.274 54.274 54.000 -0.000 0.000 0.842 26 D CB 0.056 40.856 40.800 -0.000 0.000 0.957 26 D HN 0.187 nan 8.370 nan 0.000 0.484 27 L N 2.135 123.357 121.223 -0.003 0.000 1.951 27 L HA -0.258 4.082 4.340 0.000 0.000 0.222 27 L C 2.379 179.246 176.870 -0.004 0.000 1.078 27 L CA 2.860 57.697 54.840 -0.005 0.000 0.778 27 L CB -0.720 41.334 42.059 -0.008 0.000 0.893 27 L HN -0.035 nan 8.230 nan 0.000 0.436 28 K N -0.504 119.893 120.400 -0.005 0.000 2.360 28 K HA -0.041 4.279 4.320 0.000 0.000 0.201 28 K C 1.606 178.206 176.600 0.000 0.000 1.046 28 K CA 1.220 57.504 56.287 -0.004 0.000 0.945 28 K CB -0.400 32.098 32.500 -0.005 0.000 0.750 28 K HN 0.443 nan 8.250 nan 0.000 0.464 29 A N 0.989 123.810 122.820 0.002 0.000 2.132 29 A HA 0.048 4.368 4.320 0.000 0.000 0.213 29 A C 1.838 179.426 177.584 0.006 0.000 1.154 29 A CA 0.900 52.939 52.037 0.004 0.000 0.753 29 A CB -0.254 18.747 19.000 0.003 0.000 0.826 29 A HN 0.354 nan 8.150 nan 0.000 0.469 30 T N 0.243 114.801 114.554 0.006 0.000 3.009 30 T HA 0.088 4.438 4.350 0.000 0.000 0.258 30 T C 1.723 176.431 174.700 0.013 0.000 1.063 30 T CA 0.764 62.870 62.100 0.009 0.000 1.139 30 T CB -0.224 68.649 68.868 0.007 0.000 0.890 30 T HN 0.339 nan 8.240 nan 0.000 0.471 31 L N 0.884 122.112 121.223 0.009 0.000 2.093 31 L HA 0.001 4.341 4.340 0.000 0.000 0.208 31 L C 2.867 179.749 176.870 0.019 0.000 1.085 31 L CA 1.092 55.938 54.840 0.010 0.000 0.755 31 L CB -0.512 41.544 42.059 -0.004 0.000 0.904 31 L HN 0.143 nan 8.230 nan 0.000 0.435 32 R N 0.309 120.818 120.500 0.015 0.000 2.096 32 R HA -0.177 4.163 4.340 0.000 0.000 0.235 32 R C 2.097 178.410 176.300 0.021 0.000 1.127 32 R CA 1.324 57.434 56.100 0.017 0.000 0.968 32 R CB -0.018 30.289 30.300 0.011 0.000 0.861 32 R HN 0.306 nan 8.270 nan 0.000 0.440 33 E N 0.617 120.830 120.200 0.021 0.000 2.106 33 E HA -0.143 4.207 4.350 0.000 0.000 0.192 33 E C 2.049 178.669 176.600 0.033 0.000 0.984 33 E CA 1.020 57.434 56.400 0.023 0.000 0.806 33 E CB -0.114 29.599 29.700 0.020 0.000 0.750 33 E HN 0.442 nan 8.360 nan 0.000 0.458 34 I N 0.436 121.032 120.570 0.043 0.000 2.179 34 I HA -0.261 3.909 4.170 0.000 0.000 0.242 34 I C 2.758 178.918 176.117 0.073 0.000 1.088 34 I CA 1.041 62.381 61.300 0.067 0.000 1.357 34 I CB -0.271 37.781 38.000 0.086 0.000 1.051 34 I HN -0.004 nan 8.210 nan 0.000 0.409 35 R N 1.163 121.702 120.500 0.065 0.000 2.117 35 R HA -0.181 4.159 4.340 0.000 0.000 0.243 35 R C 2.426 178.748 176.300 0.036 0.000 1.143 35 R CA 1.607 57.742 56.100 0.059 0.000 0.968 35 R CB -0.093 30.234 30.300 0.045 0.000 0.863 35 R HN 0.290 nan 8.270 nan 0.000 0.444 36 R N -0.570 119.947 120.500 0.028 0.000 2.090 36 R HA 0.025 4.365 4.340 0.000 0.000 0.228 36 R C 2.312 178.621 176.300 0.016 0.000 1.110 36 R CA 1.027 57.138 56.100 0.018 0.000 0.973 36 R CB -0.196 30.113 30.300 0.016 0.000 0.869 36 R HN 0.235 nan 8.270 nan 0.000 0.440 37 A N 1.286 124.119 122.820 0.022 0.000 1.969 37 A HA -0.091 4.229 4.320 0.000 0.000 0.218 37 A C 2.121 179.710 177.584 0.009 0.000 1.169 37 A CA 1.061 53.109 52.037 0.019 0.000 0.635 37 A CB -0.394 18.623 19.000 0.029 0.000 0.810 37 A HN 0.155 nan 8.150 nan 0.000 0.445 38 L N -1.444 119.784 121.223 0.008 0.000 2.072 38 L HA -0.130 4.210 4.340 0.000 0.000 0.205 38 L C 2.831 179.685 176.870 -0.026 0.000 1.079 38 L CA 1.228 56.055 54.840 -0.022 0.000 0.752 38 L CB -0.448 41.593 42.059 -0.029 0.000 0.906 38 L HN 0.394 nan 8.230 nan 0.000 0.436 39 M N -0.488 119.105 119.600 -0.011 0.000 2.132 39 M HA -0.222 4.258 4.480 0.000 0.000 0.263 39 M C 1.823 178.117 176.300 -0.009 0.000 1.065 39 M CA 1.522 56.815 55.300 -0.011 0.000 1.122 39 M CB -0.444 32.154 32.600 -0.003 0.000 1.365 39 M HN 0.152 nan 8.290 nan 0.000 0.411 40 D N 0.526 120.923 120.400 -0.004 0.000 2.265 40 D HA -0.094 4.546 4.640 0.000 0.000 0.208 40 D C 1.135 177.432 176.300 -0.006 0.000 0.977 40 D CA 1.135 55.134 54.000 -0.002 0.000 0.871 40 D CB 0.195 40.996 40.800 0.003 0.000 0.925 40 D HN 0.309 nan 8.370 nan 0.000 0.485 41 A N -0.212 122.601 122.820 -0.013 0.000 2.462 41 A HA 0.169 4.489 4.320 0.000 0.000 0.261 41 A C 0.267 177.836 177.584 -0.025 0.000 1.323 41 A CA 0.192 52.219 52.037 -0.018 0.000 0.913 41 A CB 0.115 19.101 19.000 -0.024 0.000 1.028 41 A HN 0.126 nan 8.150 nan 0.000 0.511 42 D N -1.194 119.193 120.400 -0.021 0.000 3.059 42 D HA -0.136 4.504 4.640 0.000 0.000 0.220 42 D C 0.000 176.279 176.300 -0.035 0.000 1.169 42 D CA 1.047 55.034 54.000 -0.023 0.000 0.902 42 D CB -2.025 38.764 40.800 -0.018 0.000 1.116 42 D HN 0.289 nan 8.370 nan 0.000 0.417 43 V N 1.542 121.426 119.914 -0.049 0.000 2.572 43 V HA -0.003 4.117 4.120 0.000 0.000 0.291 43 V C 1.335 177.400 176.094 -0.049 0.000 1.039 43 V CA -0.454 61.805 62.300 -0.069 0.000 1.055 43 V CB 1.289 33.049 31.823 -0.106 0.000 0.969 43 V HN 0.231 nan 8.190 nan 0.000 0.482 44 N N 3.585 122.257 118.700 -0.046 0.000 2.353 44 N HA -0.022 4.718 4.740 0.000 0.000 0.248 44 N C 1.225 176.717 175.510 -0.030 0.000 1.240 44 N CA 0.080 53.113 53.050 -0.029 0.000 0.862 44 N CB 0.908 39.383 38.487 -0.020 0.000 1.086 44 N HN 0.763 nan 8.380 nan 0.000 0.453 45 L N 2.284 123.498 121.223 -0.015 0.000 2.083 45 L HA -0.082 4.258 4.340 0.000 0.000 0.209 45 L C 1.740 178.605 176.870 -0.009 0.000 1.083 45 L CA 1.233 56.068 54.840 -0.008 0.000 0.752 45 L CB -0.304 41.755 42.059 -0.001 0.000 0.899 45 L HN 0.575 nan 8.230 nan 0.000 0.433 46 E N 0.579 120.774 120.200 -0.007 0.000 2.072 46 E HA -0.135 4.215 4.350 0.000 0.000 0.190 46 E C 2.337 178.915 176.600 -0.037 0.000 0.982 46 E CA 1.353 57.751 56.400 -0.003 0.000 0.803 46 E CB -0.230 29.480 29.700 0.018 0.000 0.755 46 E HN 0.418 nan 8.360 nan 0.000 0.453 47 V N 1.633 121.495 119.914 -0.086 0.000 2.343 47 V HA -0.280 3.840 4.120 0.000 0.000 0.247 47 V C 2.370 178.364 176.094 -0.166 0.000 1.051 47 V CA 1.892 64.039 62.300 -0.256 0.000 1.036 47 V CB -0.758 30.920 31.823 -0.241 0.000 0.654 47 V HN 0.329 nan 8.190 nan 0.000 0.451 48 A N -0.202 122.576 122.820 -0.070 0.000 1.972 48 A HA -0.244 4.077 4.320 0.000 0.000 0.219 48 A C 2.435 180.055 177.584 0.061 0.000 1.169 48 A CA 1.983 54.026 52.037 0.010 0.000 0.635 48 A CB -0.541 18.459 19.000 -0.000 0.000 0.810 48 A HN 0.486 nan 8.150 nan 0.000 0.446 49 R N -0.335 120.176 120.500 0.019 0.000 2.057 49 R HA -0.150 4.190 4.340 0.000 0.000 0.229 49 R C 1.557 177.869 176.300 0.020 0.000 1.136 49 R CA 1.880 57.993 56.100 0.021 0.000 0.952 49 R CB -0.457 29.850 30.300 0.012 0.000 0.848 49 R HN 0.442 nan 8.270 nan 0.000 0.430 50 D N -0.257 120.146 120.400 0.005 0.000 2.123 50 D HA -0.185 4.455 4.640 0.000 0.000 0.196 50 D C 1.487 177.811 176.300 0.040 0.000 0.992 50 D CA 1.328 55.340 54.000 0.021 0.000 0.833 50 D CB -0.177 40.636 40.800 0.021 0.000 0.954 50 D HN 0.205 nan 8.370 nan 0.000 0.455 51 F N 0.480 120.361 119.950 -0.115 0.000 2.146 51 F HA -0.136 4.391 4.527 0.000 0.000 0.298 51 F C 1.952 177.732 175.800 -0.033 0.000 1.096 51 F CA 0.930 58.885 58.000 -0.075 0.000 1.275 51 F CB -0.220 38.721 39.000 -0.100 0.000 1.008 51 F HN -0.171 nan 8.300 nan 0.000 0.480 52 V N 0.402 120.290 119.914 -0.043 0.000 2.809 52 V HA -0.166 3.954 4.120 0.000 0.000 0.256 52 V C 2.247 178.260 176.094 -0.135 0.000 1.080 52 V CA 1.509 63.734 62.300 -0.126 0.000 1.102 52 V CB -0.622 31.210 31.823 0.014 0.000 0.705 52 V HN 0.239 nan 8.190 nan 0.000 0.475 53 E N 0.437 120.584 120.200 -0.087 0.000 2.047 53 E HA -0.196 4.154 4.350 0.000 0.000 0.191 53 E C 2.270 178.807 176.600 -0.106 0.000 0.987 53 E CA 1.103 57.461 56.400 -0.069 0.000 0.799 53 E CB -0.433 29.250 29.700 -0.028 0.000 0.752 53 E HN 0.500 nan 8.360 nan 0.000 0.449 54 R N 0.872 121.285 120.500 -0.144 0.000 2.091 54 R HA -0.135 4.205 4.340 0.000 0.000 0.238 54 R C 2.246 178.411 176.300 -0.225 0.000 1.136 54 R CA 1.471 57.473 56.100 -0.164 0.000 0.959 54 R CB -0.275 29.923 30.300 -0.170 0.000 0.856 54 R HN 0.045 nan 8.270 nan 0.000 0.437 55 V N 1.897 121.592 119.914 -0.365 0.000 2.255 55 V HA -0.318 3.802 4.120 0.000 0.000 0.247 55 V C 2.556 178.553 176.094 -0.161 0.000 1.051 55 V CA 2.489 64.595 62.300 -0.322 0.000 1.018 55 V CB -0.628 30.951 31.823 -0.406 0.000 0.641 55 V HN 0.551 nan 8.190 nan 0.000 0.445 56 R N 0.344 120.768 120.500 -0.126 0.000 2.115 56 R HA -0.085 4.255 4.340 0.000 0.000 0.226 56 R C 1.939 178.204 176.300 -0.058 0.000 1.100 56 R CA 1.512 57.567 56.100 -0.074 0.000 0.980 56 R CB -0.596 29.671 30.300 -0.055 0.000 0.875 56 R HN 0.474 nan 8.270 nan 0.000 0.445 57 E N 1.368 121.530 120.200 -0.064 0.000 2.085 57 E HA -0.213 4.137 4.350 0.000 0.000 0.194 57 E C 1.760 178.335 176.600 -0.042 0.000 0.994 57 E CA 1.696 58.068 56.400 -0.046 0.000 0.801 57 E CB -0.018 29.656 29.700 -0.043 0.000 0.743 57 E HN 0.622 nan 8.360 nan 0.000 0.453 58 E N 0.290 120.456 120.200 -0.057 0.000 2.112 58 E HA -0.049 4.301 4.350 0.000 0.000 0.190 58 E C 2.021 178.600 176.600 -0.035 0.000 0.979 58 E CA 0.612 56.985 56.400 -0.045 0.000 0.814 58 E CB 0.011 29.676 29.700 -0.057 0.000 0.762 58 E HN 0.167 nan 8.360 nan 0.000 0.460 59 A N 1.156 123.951 122.820 -0.042 0.000 1.930 59 A HA -0.129 4.192 4.320 0.000 0.000 0.217 59 A C 2.128 179.700 177.584 -0.021 0.000 1.175 59 A CA 0.903 52.923 52.037 -0.029 0.000 0.627 59 A CB -0.511 18.470 19.000 -0.032 0.000 0.815 59 A HN 0.131 nan 8.150 nan 0.000 0.443 60 L N -0.769 120.440 121.223 -0.023 0.000 2.201 60 L HA -0.082 4.258 4.340 0.000 0.000 0.212 60 L C 2.760 179.622 176.870 -0.013 0.000 1.105 60 L CA 0.818 55.647 54.840 -0.017 0.000 0.775 60 L CB -0.756 41.292 42.059 -0.017 0.000 0.913 60 L HN 0.482 nan 8.230 nan 0.000 0.440 61 G N 0.358 109.150 108.800 -0.015 0.000 2.418 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 61 G C 1.489 176.385 174.900 -0.008 0.000 1.158 61 G CA 0.410 45.504 45.100 -0.010 0.000 0.771 61 G HN 0.249 nan 8.290 nan 0.000 0.545 62 K N 0.464 120.859 120.400 -0.008 0.000 2.611 62 K HA 0.153 4.473 4.320 0.000 0.000 0.193 62 K C 0.601 177.198 176.600 -0.005 0.000 1.026 62 K CA -0.091 56.193 56.287 -0.005 0.000 1.063 62 K CB -0.095 32.403 32.500 -0.004 0.000 0.839 62 K HN 0.358 nan 8.250 nan 0.000 0.505 63 Q N -0.567 119.229 119.800 -0.007 0.000 2.437 63 Q HA -0.206 4.134 4.340 0.000 0.000 0.354 63 Q C 0.717 176.714 176.000 -0.006 0.000 1.402 63 Q CA 0.311 56.110 55.803 -0.006 0.000 1.020 63 Q CB -1.429 27.306 28.738 -0.005 0.000 1.220 63 Q HN 0.235 nan 8.270 nan 0.000 0.368 64 V N 0.505 120.414 119.914 -0.008 0.000 2.667 64 V HA -0.153 3.967 4.120 0.000 0.000 0.252 64 V C 1.420 177.510 176.094 -0.006 0.000 1.065 64 V CA 1.893 64.189 62.300 -0.007 0.000 1.083 64 V CB 0.048 31.866 31.823 -0.009 0.000 0.692 64 V HN 0.665 nan 8.190 nan 0.000 0.468 65 L N 0.670 121.889 121.223 -0.006 0.000 2.395 65 L HA 0.024 4.364 4.340 0.000 0.000 0.218 65 L C 2.246 179.113 176.870 -0.004 0.000 1.130 65 L CA 1.429 56.266 54.840 -0.005 0.000 0.826 65 L CB -0.347 41.708 42.059 -0.006 0.000 0.941 65 L HN 0.551 nan 8.230 nan 0.000 0.451 66 E N -0.563 119.635 120.200 -0.004 0.000 2.501 66 E HA 0.048 4.398 4.350 0.000 0.000 0.200 66 E C 0.501 177.099 176.600 -0.004 0.000 1.016 66 E CA -0.138 56.260 56.400 -0.004 0.000 0.921 66 E CB 0.511 30.209 29.700 -0.004 0.000 1.034 66 E HN 0.125 nan 8.360 nan 0.000 0.468 67 S N 0.704 116.402 115.700 -0.004 0.000 2.537 67 S HA 0.208 4.678 4.470 0.000 0.000 0.275 67 S C 0.632 175.230 174.600 -0.003 0.000 1.272 67 S CA -0.671 57.527 58.200 -0.004 0.000 1.050 67 S CB 1.244 64.442 63.200 -0.004 0.000 0.961 67 S HN 0.284 nan 8.310 nan 0.000 0.496 68 L N 4.250 125.471 121.223 -0.004 0.000 2.341 68 L HA 0.224 4.564 4.340 0.000 0.000 0.214 68 L C 1.394 178.262 176.870 -0.004 0.000 1.115 68 L CA 1.247 56.085 54.840 -0.003 0.000 0.820 68 L CB 0.001 42.058 42.059 -0.004 0.000 0.944 68 L HN 0.929 nan 8.230 nan 0.000 0.452 69 T N -3.986 110.566 114.554 -0.004 0.000 3.427 69 T HA 0.340 4.690 4.350 0.000 0.000 0.306 69 T C -1.874 172.824 174.700 -0.004 0.000 1.733 69 T CA -1.423 60.674 62.100 -0.004 0.000 1.599 69 T CB 0.422 69.286 68.868 -0.006 0.000 0.964 69 T HN -0.017 nan 8.240 nan 0.000 0.701 70 P HA 0.028 nan 4.420 nan 0.000 0.223 70 P C 1.698 178.998 177.300 -0.000 0.000 1.151 70 P CA 0.611 63.709 63.100 -0.002 0.000 0.787 70 P CB 0.043 31.742 31.700 -0.002 0.000 0.788 71 A N 1.488 124.308 122.820 0.000 0.000 1.883 71 A HA -0.225 4.095 4.320 0.000 0.000 0.217 71 A C 2.224 179.809 177.584 0.003 0.000 1.186 71 A CA 1.722 53.761 52.037 0.003 0.000 0.624 71 A CB -1.315 17.686 19.000 0.002 0.000 0.822 71 A HN 0.203 nan 8.150 nan 0.000 0.444 72 E N -0.374 119.825 120.200 -0.003 0.000 2.160 72 E HA -0.127 4.223 4.350 0.000 0.000 0.195 72 E C 1.935 178.534 176.600 -0.002 0.000 0.991 72 E CA 1.334 57.730 56.400 -0.007 0.000 0.810 72 E CB -0.305 29.388 29.700 -0.012 0.000 0.742 72 E HN 0.468 nan 8.360 nan 0.000 0.466 73 V N 1.083 120.997 119.914 0.000 0.000 2.453 73 V HA -0.190 3.930 4.120 0.000 0.000 0.247 73 V C 2.155 178.254 176.094 0.008 0.000 1.048 73 V CA 1.242 63.543 62.300 0.003 0.000 1.049 73 V CB -0.273 31.549 31.823 -0.001 0.000 0.672 73 V HN 0.197 nan 8.190 nan 0.000 0.457 74 I N -0.797 119.778 120.570 0.009 0.000 2.235 74 I HA -0.169 4.001 4.170 0.000 0.000 0.241 74 I C 2.329 178.466 176.117 0.033 0.000 1.085 74 I CA 1.087 62.394 61.300 0.012 0.000 1.378 74 I CB -0.297 37.709 38.000 0.009 0.000 1.076 74 I HN 0.222 nan 8.210 nan 0.000 0.415 75 L N 0.957 122.201 121.223 0.035 0.000 2.013 75 L HA -0.257 4.083 4.340 0.000 0.000 0.212 75 L C 2.593 179.512 176.870 0.082 0.000 1.073 75 L CA 2.272 57.145 54.840 0.055 0.000 0.753 75 L CB -0.685 41.391 42.059 0.028 0.000 0.890 75 L HN 0.254 nan 8.230 nan 0.000 0.432 76 A N -2.222 120.629 122.820 0.052 0.000 1.933 76 A HA -0.196 4.124 4.320 0.000 0.000 0.218 76 A C 2.288 179.937 177.584 0.108 0.000 1.175 76 A CA 2.186 54.264 52.037 0.068 0.000 0.628 76 A CB -0.997 18.019 19.000 0.025 0.000 0.814 76 A HN 0.480 nan 8.150 nan 0.000 0.444 77 T N -0.324 114.270 114.554 0.067 0.000 2.777 77 T HA -0.105 4.245 4.350 0.000 0.000 0.266 77 T C 1.913 176.657 174.700 0.074 0.000 1.040 77 T CA 1.566 63.693 62.100 0.045 0.000 1.141 77 T CB -0.407 68.457 68.868 -0.007 0.000 0.868 77 T HN 0.170 nan 8.240 nan 0.000 0.444 78 V N 0.477 120.456 119.914 0.108 0.000 2.237 78 V HA -0.196 3.924 4.120 0.000 0.000 0.245 78 V C 1.990 178.257 176.094 0.289 0.000 1.046 78 V CA 1.797 64.220 62.300 0.206 0.000 1.007 78 V CB -0.813 31.139 31.823 0.214 0.000 0.638 78 V HN 0.473 nan 8.190 nan 0.000 0.445 79 Y N 1.209 121.579 120.300 0.117 0.000 2.069 79 Y HA -0.325 4.225 4.550 -0.000 0.000 0.278 79 Y C 2.579 178.537 175.900 0.096 0.000 1.175 79 Y CA 2.479 60.633 58.100 0.090 0.000 1.134 79 Y CB -0.145 38.345 38.460 0.050 0.000 0.965 79 Y HN 0.367 nan 8.280 nan 0.000 0.498 80 E N -0.553 119.789 120.200 0.237 0.000 2.107 80 E HA -0.107 4.243 4.350 0.000 0.000 0.191 80 E C 2.316 178.971 176.600 0.091 0.000 0.982 80 E CA 0.749 57.235 56.400 0.143 0.000 0.809 80 E CB -0.277 29.517 29.700 0.156 0.000 0.756 80 E HN 0.560 nan 8.360 nan 0.000 0.459 81 A N 1.051 123.951 122.820 0.135 0.000 1.930 81 A HA -0.140 4.180 4.320 0.000 0.000 0.217 81 A C 2.107 179.905 177.584 0.356 0.000 1.175 81 A CA 0.829 52.978 52.037 0.187 0.000 0.627 81 A CB -0.411 18.614 19.000 0.042 0.000 0.815 81 A HN 0.196 nan 8.150 nan 0.000 0.443 82 L N 0.241 121.665 121.223 0.334 0.000 1.994 82 L HA -0.132 4.208 4.340 0.000 0.000 0.208 82 L C 2.341 179.179 176.870 -0.052 0.000 1.071 82 L CA 2.669 57.542 54.840 0.056 0.000 0.745 82 L CB -0.735 41.274 42.059 -0.084 0.000 0.892 82 L HN 0.489 nan 8.230 nan 0.000 0.431 83 K N -0.703 119.610 120.400 -0.145 0.000 2.059 83 K HA -0.308 4.012 4.320 0.000 0.000 0.212 83 K C 2.108 178.689 176.600 -0.033 0.000 1.050 83 K CA 2.058 58.254 56.287 -0.152 0.000 0.927 83 K CB -0.194 32.161 32.500 -0.241 0.000 0.714 83 K HN 0.397 nan 8.250 nan 0.000 0.447 84 E N 0.404 120.612 120.200 0.014 0.000 2.031 84 E HA -0.133 4.217 4.350 0.000 0.000 0.193 84 E C 1.678 178.312 176.600 0.056 0.000 0.994 84 E CA 1.752 58.178 56.400 0.043 0.000 0.800 84 E CB -0.374 29.361 29.700 0.058 0.000 0.752 84 E HN 0.402 nan 8.360 nan 0.000 0.447 85 A N 0.210 123.083 122.820 0.090 0.000 2.070 85 A HA -0.063 4.257 4.320 0.000 0.000 0.220 85 A C 2.098 179.707 177.584 0.041 0.000 1.159 85 A CA 1.116 53.209 52.037 0.093 0.000 0.656 85 A CB -0.538 18.558 19.000 0.161 0.000 0.800 85 A HN 0.358 nan 8.150 nan 0.000 0.453 86 L N -1.902 119.342 121.223 0.034 0.000 2.554 86 L HA 0.212 4.553 4.340 0.000 0.000 0.226 86 L C 1.681 178.616 176.870 0.109 0.000 1.137 86 L CA 0.647 55.532 54.840 0.076 0.000 0.863 86 L CB 0.066 42.207 42.059 0.137 0.000 0.985 86 L HN 0.564 nan 8.230 nan 0.000 0.451 87 G N -1.891 106.945 108.800 0.059 0.000 2.318 87 G HA2 -0.069 3.891 3.960 0.000 0.000 0.172 87 G HA3 -0.069 3.891 3.960 0.000 0.000 0.172 87 G C 0.847 175.770 174.900 0.038 0.000 1.002 87 G CA -0.299 44.826 45.100 0.041 0.000 0.697 87 G HN 0.450 nan 8.290 nan 0.000 0.483 88 G N -0.009 108.813 108.800 0.036 0.000 5.452 88 G HA2 -0.267 3.693 3.960 0.000 0.000 0.310 88 G HA3 -0.267 3.693 3.960 0.000 0.000 0.310 88 G C 0.130 175.048 174.900 0.030 0.000 1.392 88 G CA 1.163 46.278 45.100 0.025 0.000 0.942 88 G HN 1.167 nan 8.290 nan 0.000 0.776 89 E N 1.294 121.518 120.200 0.040 0.000 2.221 89 E HA 0.677 5.027 4.350 0.000 0.000 0.268 89 E C 0.581 177.216 176.600 0.059 0.000 0.933 89 E CA -0.052 56.382 56.400 0.056 0.000 0.809 89 E CB 1.450 31.183 29.700 0.055 0.000 1.190 89 E HN 1.154 nan 8.360 nan 0.000 0.406 90 A N 2.349 125.217 122.820 0.080 0.000 2.565 90 A HA 0.111 4.431 4.320 0.000 0.000 0.237 90 A C 0.348 177.940 177.584 0.013 0.000 1.053 90 A CA 0.617 52.661 52.037 0.011 0.000 0.755 90 A CB 0.010 18.996 19.000 -0.023 0.000 0.980 90 A HN 0.514 nan 8.150 nan 0.000 0.506 91 R N 2.336 122.831 120.500 -0.008 0.000 2.533 91 R HA 0.584 4.924 4.340 0.000 0.000 0.288 91 R C -1.744 174.593 176.300 0.063 0.000 1.039 91 R CA -0.545 55.575 56.100 0.033 0.000 0.909 91 R CB 0.936 31.259 30.300 0.039 0.000 1.195 91 R HN 0.721 nan 8.270 nan 0.000 0.438 92 L N 4.546 125.790 121.223 0.035 0.000 2.334 92 L HA 0.624 4.964 4.340 0.000 0.000 0.270 92 L C -2.002 174.809 176.870 -0.099 0.000 1.018 92 L CA -2.424 52.368 54.840 -0.080 0.000 0.811 92 L CB 1.837 43.874 42.059 -0.037 0.000 1.271 92 L HN 0.524 nan 8.230 nan 0.000 0.443 93 P HA 0.030 nan 4.420 nan 0.000 0.266 93 P C -0.898 176.389 177.300 -0.020 0.000 1.195 93 P CA -0.207 62.620 63.100 -0.456 0.000 0.768 93 P CB 0.499 31.849 31.700 -0.583 0.000 0.838 94 V N 4.841 124.759 119.914 0.008 0.000 2.334 94 V HA 0.110 4.230 4.120 0.000 0.000 0.267 94 V C 0.531 176.677 176.094 0.088 0.000 1.040 94 V CA -0.307 62.033 62.300 0.067 0.000 0.866 94 V CB 0.261 32.117 31.823 0.056 0.000 1.019 94 V HN 0.378 nan 8.190 nan 0.000 0.468 95 L N 5.819 127.110 121.223 0.113 0.000 2.439 95 L HA 0.447 4.787 4.340 0.000 0.000 0.261 95 L C 0.484 177.393 176.870 0.064 0.000 1.153 95 L CA 0.517 55.418 54.840 0.103 0.000 0.808 95 L CB 0.801 42.887 42.059 0.045 0.000 1.126 95 L HN 0.568 nan 8.230 nan 0.000 0.460 96 K N 0.004 120.434 120.400 0.051 0.000 2.401 96 K HA 0.289 4.609 4.320 0.000 0.000 0.255 96 K C 0.319 176.922 176.600 0.005 0.000 1.062 96 K CA -0.596 55.709 56.287 0.031 0.000 0.999 96 K CB 0.363 32.885 32.500 0.038 0.000 1.415 96 K HN 0.469 nan 8.250 nan 0.000 0.576 97 D N -0.281 120.120 120.400 0.002 0.000 2.149 97 D HA -0.031 4.609 4.640 0.000 0.000 0.206 97 D C -0.133 176.154 176.300 -0.022 0.000 0.967 97 D CA 0.903 54.898 54.000 -0.009 0.000 0.848 97 D CB 0.436 41.234 40.800 -0.003 0.000 0.998 97 D HN 0.166 nan 8.370 nan 0.000 0.474 98 R N 0.652 121.145 120.500 -0.013 0.000 2.338 98 R HA 0.388 4.728 4.340 0.000 0.000 0.317 98 R C -1.503 174.791 176.300 -0.010 0.000 0.968 98 R CA -0.466 55.623 56.100 -0.020 0.000 0.849 98 R CB 0.575 30.871 30.300 -0.007 0.000 1.128 98 R HN -0.048 nan 8.270 nan 0.000 0.448 99 N N 5.118 123.787 118.700 -0.052 0.000 2.296 99 N HA 0.367 5.107 4.740 0.000 0.000 0.294 99 N C -1.544 173.920 175.510 -0.077 0.000 1.033 99 N CA -0.623 52.403 53.050 -0.039 0.000 0.839 99 N CB 2.474 40.863 38.487 -0.164 0.000 1.395 99 N HN 0.423 nan 8.380 nan 0.000 0.479 100 L N 2.019 123.303 121.223 0.102 0.000 2.409 100 L HA 0.591 4.931 4.340 0.000 0.000 0.272 100 L C -1.727 175.408 176.870 0.442 0.000 0.980 100 L CA -0.646 54.280 54.840 0.144 0.000 0.826 100 L CB 1.405 43.538 42.059 0.124 0.000 1.268 100 L HN 0.471 nan 8.230 nan 0.000 0.407 101 W N 3.815 125.171 121.300 0.094 0.000 2.736 101 W HA 0.493 5.153 4.660 0.000 0.000 0.335 101 W C -0.738 175.991 176.519 0.350 0.000 1.059 101 W CA -1.200 56.225 57.345 0.133 0.000 1.226 101 W CB 1.396 30.902 29.460 0.077 0.000 1.416 101 W HN 0.111 nan 8.180 nan 0.000 0.505 102 F N 2.532 122.617 119.950 0.225 0.000 2.397 102 F HA 0.531 5.058 4.527 -0.000 0.000 0.331 102 F C -0.123 175.755 175.800 0.131 0.000 1.090 102 F CA -1.811 56.276 58.000 0.144 0.000 1.065 102 F CB 0.898 39.960 39.000 0.103 0.000 1.184 102 F HN -0.183 nan 8.300 nan 0.000 0.499 103 L N 3.822 125.182 121.223 0.228 0.000 2.305 103 L HA 0.679 5.019 4.340 0.000 0.000 0.284 103 L C -0.305 176.610 176.870 0.074 0.000 1.013 103 L CA -0.580 54.340 54.840 0.134 0.000 0.819 103 L CB 1.516 43.634 42.059 0.097 0.000 1.227 103 L HN 0.425 nan 8.230 nan 0.000 0.417 104 V N 0.123 120.062 119.914 0.041 0.000 3.074 104 V HA 1.145 5.265 4.120 0.000 0.000 0.314 104 V C 0.029 175.976 176.094 -0.245 0.000 1.117 104 V CA 0.033 62.334 62.300 0.002 0.000 1.014 104 V CB 1.537 33.456 31.823 0.160 0.000 1.057 104 V HN 0.939 nan 8.190 nan 0.000 0.438 105 G N 0.626 109.183 108.800 -0.405 0.000 2.339 105 G HA2 0.223 4.183 3.960 0.000 0.000 0.275 105 G HA3 0.223 4.183 3.960 0.000 0.000 0.275 105 G C -1.389 173.392 174.900 -0.197 0.000 1.323 105 G CA -0.618 44.091 45.100 -0.651 0.000 0.927 105 G HN 1.003 nan 8.290 nan 0.000 0.486 106 L N 0.421 121.566 121.223 -0.130 0.000 2.453 106 L HA 0.399 4.739 4.340 0.000 0.000 0.261 106 L C 0.871 177.749 176.870 0.013 0.000 1.179 106 L CA -0.672 54.180 54.840 0.019 0.000 0.813 106 L CB 0.669 42.736 42.059 0.013 0.000 1.110 106 L HN 0.580 nan 8.230 nan 0.000 0.466 107 Q N 1.138 120.959 119.800 0.035 0.000 2.262 107 Q HA 0.170 4.510 4.340 0.000 0.000 0.298 107 Q C 0.943 176.947 176.000 0.007 0.000 1.083 107 Q CA 1.247 57.063 55.803 0.022 0.000 0.962 107 Q CB 0.082 28.835 28.738 0.025 0.000 1.104 107 Q HN 0.823 nan 8.270 nan 0.000 0.376 108 G N 1.614 110.415 108.800 0.002 0.000 2.160 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.251 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.251 108 G C 0.846 175.741 174.900 -0.009 0.000 1.008 108 G CA 0.632 45.731 45.100 -0.002 0.000 0.724 108 G HN 0.782 nan 8.290 nan 0.000 0.514 109 S N -1.204 114.485 115.700 -0.018 0.000 2.481 109 S HA 0.391 4.861 4.470 0.000 0.000 0.231 109 S C 1.997 176.583 174.600 -0.022 0.000 0.996 109 S CA 1.374 59.558 58.200 -0.027 0.000 0.942 109 S CB 0.250 63.419 63.200 -0.052 0.000 0.768 109 S HN 2.323 nan 8.310 nan 0.000 0.520 110 G N 0.771 109.561 108.800 -0.016 0.000 2.155 110 G HA2 -0.145 3.815 3.960 0.000 0.000 0.130 110 G HA3 -0.145 3.815 3.960 0.000 0.000 0.130 110 G C 0.577 175.472 174.900 -0.008 0.000 1.027 110 G CA 0.079 45.173 45.100 -0.010 0.000 0.705 110 G HN 0.446 nan 8.290 nan 0.000 0.496 111 K N -0.105 120.289 120.400 -0.010 0.000 2.025 111 K HA 0.002 4.322 4.320 0.000 0.000 0.207 111 K C 2.528 179.130 176.600 0.004 0.000 1.049 111 K CA 1.741 58.027 56.287 -0.002 0.000 0.933 111 K CB -0.236 32.260 32.500 -0.007 0.000 0.714 111 K HN 0.256 nan 8.250 nan 0.000 0.438 112 T N 0.841 115.394 114.554 -0.002 0.000 2.746 112 T HA -0.119 4.231 4.350 0.000 0.000 0.267 112 T C 1.947 176.646 174.700 -0.001 0.000 1.039 112 T CA 1.794 63.892 62.100 -0.002 0.000 1.142 112 T CB -0.333 68.532 68.868 -0.005 0.000 0.866 112 T HN 0.269 nan 8.240 nan 0.000 0.444 113 T N 1.772 116.325 114.554 -0.002 0.000 2.737 113 T HA -0.095 4.255 4.350 0.000 0.000 0.265 113 T C 2.305 177.001 174.700 -0.006 0.000 1.038 113 T CA 1.569 63.667 62.100 -0.004 0.000 1.144 113 T CB -0.695 68.171 68.868 -0.004 0.000 0.866 113 T HN 0.385 nan 8.240 nan 0.000 0.434 114 T N 2.126 116.677 114.554 -0.004 0.000 2.788 114 T HA -0.040 4.310 4.350 0.000 0.000 0.268 114 T C 2.409 177.109 174.700 -0.001 0.000 1.044 114 T CA 1.107 63.201 62.100 -0.009 0.000 1.139 114 T CB -0.589 68.281 68.868 0.004 0.000 0.867 114 T HN 0.432 nan 8.240 nan 0.000 0.454 115 A N 1.681 124.512 122.820 0.018 0.000 1.892 115 A HA 0.009 4.329 4.320 0.000 0.000 0.218 115 A C 2.677 180.268 177.584 0.011 0.000 1.188 115 A CA 2.096 54.151 52.037 0.029 0.000 0.631 115 A CB -1.240 17.775 19.000 0.025 0.000 0.822 115 A HN 0.530 nan 8.150 nan 0.000 0.447 116 A N -0.362 122.459 122.820 0.001 0.000 1.902 116 A HA -0.175 4.145 4.320 0.000 0.000 0.217 116 A C 2.108 179.688 177.584 -0.006 0.000 1.181 116 A CA 1.828 53.863 52.037 -0.003 0.000 0.623 116 A CB -0.451 18.546 19.000 -0.005 0.000 0.818 116 A HN 0.579 nan 8.150 nan 0.000 0.443 117 K N -0.337 120.051 120.400 -0.021 0.000 2.032 117 K HA -0.078 4.242 4.320 0.000 0.000 0.209 117 K C 1.878 178.447 176.600 -0.050 0.000 1.048 117 K CA 1.471 57.732 56.287 -0.044 0.000 0.927 117 K CB -0.447 32.004 32.500 -0.081 0.000 0.712 117 K HN 0.470 nan 8.250 nan 0.000 0.441 118 L N 0.562 121.753 121.223 -0.053 0.000 2.083 118 L HA -0.183 4.157 4.340 0.000 0.000 0.209 118 L C 2.648 179.599 176.870 0.135 0.000 1.083 118 L CA 1.035 55.888 54.840 0.022 0.000 0.752 118 L CB -0.627 41.485 42.059 0.088 0.000 0.899 118 L HN 0.227 nan 8.230 nan 0.000 0.433 119 A N 0.170 123.023 122.820 0.055 0.000 1.858 119 A HA -0.234 4.086 4.320 0.000 0.000 0.216 119 A C 2.203 179.813 177.584 0.045 0.000 1.190 119 A CA 1.698 53.758 52.037 0.038 0.000 0.617 119 A CB -0.761 18.239 19.000 0.001 0.000 0.827 119 A HN 0.314 nan 8.150 nan 0.000 0.443 120 L N -1.455 119.785 121.223 0.028 0.000 2.012 120 L HA -0.193 4.147 4.340 0.000 0.000 0.210 120 L C 2.329 179.205 176.870 0.010 0.000 1.073 120 L CA 2.598 57.447 54.840 0.015 0.000 0.748 120 L CB -0.966 41.099 42.059 0.011 0.000 0.891 120 L HN 0.540 nan 8.230 nan 0.000 0.431 121 Y N -1.411 118.812 120.300 -0.129 0.000 2.224 121 Y HA -0.287 4.263 4.550 0.000 0.000 0.289 121 Y C 2.020 177.749 175.900 -0.285 0.000 1.146 121 Y CA 1.965 59.921 58.100 -0.240 0.000 1.182 121 Y CB -0.330 37.894 38.460 -0.393 0.000 0.983 121 Y HN 0.285 nan 8.280 nan 0.000 0.524 122 Y N 0.159 120.437 120.300 -0.037 0.000 2.448 122 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 122 Y C 2.461 178.280 175.900 -0.134 0.000 1.114 122 Y CA 0.946 58.974 58.100 -0.119 0.000 1.235 122 Y CB -0.343 38.078 38.460 -0.064 0.000 1.045 122 Y HN 0.013 nan 8.280 nan 0.000 0.554 123 K N 0.232 120.645 120.400 0.022 0.000 2.020 123 K HA -0.183 4.137 4.320 0.000 0.000 0.212 123 K C 2.332 178.898 176.600 -0.057 0.000 1.050 123 K CA 1.625 57.901 56.287 -0.018 0.000 0.929 123 K CB -0.735 31.754 32.500 -0.019 0.000 0.714 123 K HN 0.418 nan 8.250 nan 0.000 0.443 124 G N 0.935 109.671 108.800 -0.107 0.000 2.479 124 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 124 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 124 G C 1.095 175.911 174.900 -0.141 0.000 1.115 124 G CA 0.700 45.724 45.100 -0.128 0.000 0.757 124 G HN 0.353 nan 8.290 nan 0.000 0.560 125 K N -0.198 120.103 120.400 -0.164 0.000 2.417 125 K HA 0.269 4.589 4.320 0.000 0.000 0.196 125 K C 1.536 178.116 176.600 -0.034 0.000 1.023 125 K CA 0.366 56.584 56.287 -0.116 0.000 1.122 125 K CB 0.480 32.898 32.500 -0.137 0.000 0.850 125 K HN 0.299 nan 8.250 nan 0.000 0.521 126 G N 1.918 110.699 108.800 -0.031 0.000 2.176 126 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 126 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 126 G C 0.058 174.953 174.900 -0.009 0.000 0.979 126 G CA -0.281 44.809 45.100 -0.017 0.000 0.641 126 G HN 0.089 nan 8.290 nan 0.000 0.530 127 R N 0.079 120.583 120.500 0.006 0.000 2.679 127 R HA 0.487 4.827 4.340 0.000 0.000 0.269 127 R C 0.596 176.879 176.300 -0.029 0.000 1.076 127 R CA -0.167 55.925 56.100 -0.015 0.000 1.160 127 R CB 0.197 30.491 30.300 -0.010 0.000 1.054 127 R HN 0.401 nan 8.270 nan 0.000 0.507 128 R N 1.998 122.467 120.500 -0.053 0.000 2.402 128 R HA 0.307 4.647 4.340 0.000 0.000 0.290 128 R C -2.254 174.004 176.300 -0.070 0.000 1.321 128 R CA -1.694 54.376 56.100 -0.049 0.000 1.283 128 R CB 1.402 31.678 30.300 -0.041 0.000 1.111 128 R HN 0.337 nan 8.270 nan 0.000 0.578 129 P HA 0.118 nan 4.420 nan 0.000 0.276 129 P C -1.109 176.149 177.300 -0.070 0.000 1.244 129 P CA -0.643 62.400 63.100 -0.094 0.000 0.801 129 P CB 0.802 32.455 31.700 -0.078 0.000 1.006 130 L N 2.553 123.730 121.223 -0.077 0.000 2.376 130 L HA 0.427 4.767 4.340 0.000 0.000 0.275 130 L C -1.305 175.537 176.870 -0.047 0.000 0.987 130 L CA -0.533 54.276 54.840 -0.051 0.000 0.828 130 L CB 0.919 42.953 42.059 -0.043 0.000 1.249 130 L HN 0.174 nan 8.230 nan 0.000 0.409 131 L N 5.541 126.744 121.223 -0.032 0.000 2.326 131 L HA 0.559 4.899 4.340 0.000 0.000 0.278 131 L C -0.617 176.242 176.870 -0.019 0.000 1.092 131 L CA -0.595 54.231 54.840 -0.023 0.000 0.810 131 L CB 1.509 43.557 42.059 -0.018 0.000 1.153 131 L HN 0.366 nan 8.230 nan 0.000 0.439 132 V N 2.853 122.757 119.914 -0.017 0.000 2.407 132 V HA 0.441 4.561 4.120 0.000 0.000 0.291 132 V C 0.236 176.311 176.094 -0.031 0.000 1.018 132 V CA -0.664 61.623 62.300 -0.021 0.000 0.842 132 V CB 1.569 33.382 31.823 -0.018 0.000 0.996 132 V HN 0.826 nan 8.190 nan 0.000 0.426 133 A N 3.810 126.613 122.820 -0.028 0.000 2.798 133 A HA 0.674 4.994 4.320 0.000 0.000 0.316 133 A C 1.115 178.677 177.584 -0.038 0.000 1.506 133 A CA 0.253 52.272 52.037 -0.030 0.000 1.162 133 A CB 0.341 19.328 19.000 -0.021 0.000 1.138 133 A HN 1.216 nan 8.150 nan 0.000 0.532 134 A N 1.797 124.582 122.820 -0.058 0.000 2.275 134 A HA 0.211 4.531 4.320 0.000 0.000 0.212 134 A C 0.590 178.142 177.584 -0.054 0.000 1.201 134 A CA 0.176 52.173 52.037 -0.068 0.000 0.843 134 A CB -0.099 18.830 19.000 -0.119 0.000 0.873 134 A HN 0.609 nan 8.150 nan 0.000 0.492 135 D N 0.638 121.014 120.400 -0.040 0.000 2.380 135 D HA 0.222 4.862 4.640 0.000 0.000 0.230 135 D C 1.260 177.549 176.300 -0.019 0.000 1.154 135 D CA 0.708 54.692 54.000 -0.027 0.000 0.859 135 D CB 0.982 41.770 40.800 -0.020 0.000 1.045 135 D HN 0.207 nan 8.370 nan 0.000 0.495 136 T N 0.588 115.132 114.554 -0.017 0.000 3.069 136 T HA 0.023 4.373 4.350 0.000 0.000 0.252 136 T C 1.091 175.786 174.700 -0.008 0.000 1.053 136 T CA 0.102 62.194 62.100 -0.012 0.000 0.964 136 T CB 0.286 69.147 68.868 -0.012 0.000 1.005 136 T HN 0.163 nan 8.240 nan 0.000 0.532 137 Q N 0.979 120.775 119.800 -0.007 0.000 2.324 137 Q HA 0.256 4.596 4.340 0.000 0.000 0.207 137 Q C 1.193 177.192 176.000 -0.002 0.000 0.928 137 Q CA 0.275 56.076 55.803 -0.003 0.000 0.890 137 Q CB 0.043 28.780 28.738 -0.001 0.000 1.001 137 Q HN 0.559 nan 8.270 nan 0.000 0.517 138 R N 2.736 123.235 120.500 -0.002 0.000 2.370 138 R HA 0.160 4.500 4.340 0.000 0.000 0.309 138 R C -2.300 173.998 176.300 -0.003 0.000 1.059 138 R CA -1.485 54.614 56.100 -0.001 0.000 0.981 138 R CB 0.273 30.573 30.300 -0.001 0.000 0.972 138 R HN -0.159 nan 8.270 nan 0.000 0.437 139 P HA -0.057 nan 4.420 nan 0.000 0.262 139 P C -0.416 176.882 177.300 -0.003 0.000 1.182 139 P CA 1.038 64.137 63.100 -0.002 0.000 0.761 139 P CB 0.839 32.538 31.700 -0.001 0.000 0.795 140 A N 3.077 125.895 122.820 -0.003 0.000 2.847 140 A HA -0.246 4.074 4.320 0.000 0.000 0.263 140 A C 1.817 179.398 177.584 -0.005 0.000 1.391 140 A CA 1.287 53.321 52.037 -0.004 0.000 0.866 140 A CB -2.251 16.747 19.000 -0.003 0.000 1.057 140 A HN 0.590 nan 8.150 nan 0.000 0.673 141 A N -0.627 122.189 122.820 -0.006 0.000 1.902 141 A HA -0.090 4.230 4.320 0.000 0.000 0.217 141 A C 2.037 179.616 177.584 -0.009 0.000 1.181 141 A CA 1.839 53.872 52.037 -0.007 0.000 0.623 141 A CB -0.363 18.632 19.000 -0.009 0.000 0.818 141 A HN 0.748 nan 8.150 nan 0.000 0.443 142 R N -0.796 119.698 120.500 -0.010 0.000 2.073 142 R HA -0.084 4.256 4.340 0.000 0.000 0.229 142 R C 2.314 178.608 176.300 -0.009 0.000 1.120 142 R CA 1.327 57.421 56.100 -0.011 0.000 0.967 142 R CB -0.275 30.019 30.300 -0.011 0.000 0.862 142 R HN 0.773 nan 8.270 nan 0.000 0.436 143 E N 1.039 121.235 120.200 -0.007 0.000 2.110 143 E HA -0.285 4.065 4.350 0.000 0.000 0.193 143 E C 2.047 178.643 176.600 -0.006 0.000 0.988 143 E CA 1.230 57.626 56.400 -0.006 0.000 0.804 143 E CB 0.101 29.798 29.700 -0.005 0.000 0.745 143 E HN 0.320 nan 8.360 nan 0.000 0.458 144 Q N 0.107 119.904 119.800 -0.006 0.000 2.061 144 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 144 Q C 2.247 178.243 176.000 -0.006 0.000 0.984 144 Q CA 1.438 57.238 55.803 -0.005 0.000 0.846 144 Q CB -0.079 28.656 28.738 -0.005 0.000 0.902 144 Q HN 0.337 nan 8.270 nan 0.000 0.421 145 L N 0.854 122.072 121.223 -0.008 0.000 2.156 145 L HA -0.056 4.284 4.340 0.000 0.000 0.208 145 L C 2.435 179.300 176.870 -0.008 0.000 1.095 145 L CA 1.619 56.454 54.840 -0.008 0.000 0.770 145 L CB -0.616 41.437 42.059 -0.011 0.000 0.914 145 L HN 0.185 nan 8.230 nan 0.000 0.439 146 R N -0.724 119.771 120.500 -0.008 0.000 2.083 146 R HA -0.180 4.160 4.340 0.000 0.000 0.237 146 R C 2.260 178.556 176.300 -0.007 0.000 1.137 146 R CA 2.012 58.108 56.100 -0.008 0.000 0.951 146 R CB -0.412 29.883 30.300 -0.007 0.000 0.851 146 R HN 0.394 nan 8.270 nan 0.000 0.434 147 L N 0.597 121.817 121.223 -0.006 0.000 2.017 147 L HA -0.214 4.126 4.340 0.000 0.000 0.208 147 L C 2.513 179.380 176.870 -0.005 0.000 1.073 147 L CA 1.321 56.158 54.840 -0.005 0.000 0.745 147 L CB -0.455 41.602 42.059 -0.004 0.000 0.894 147 L HN 0.274 nan 8.230 nan 0.000 0.432 148 L N -0.541 120.679 121.223 -0.005 0.000 2.042 148 L HA -0.178 4.162 4.340 0.000 0.000 0.210 148 L C 2.674 179.541 176.870 -0.006 0.000 1.076 148 L CA 1.458 56.295 54.840 -0.005 0.000 0.749 148 L CB -1.258 40.798 42.059 -0.005 0.000 0.893 148 L HN 0.361 nan 8.230 nan 0.000 0.432 149 G N -0.603 108.192 108.800 -0.007 0.000 2.442 149 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 149 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 149 G C 1.482 176.377 174.900 -0.008 0.000 1.141 149 G CA 0.879 45.974 45.100 -0.009 0.000 0.763 149 G HN 0.463 nan 8.290 nan 0.000 0.554 150 E N 0.209 120.404 120.200 -0.007 0.000 2.072 150 E HA -0.123 4.227 4.350 0.000 0.000 0.191 150 E C 2.336 178.932 176.600 -0.006 0.000 0.985 150 E CA 1.096 57.492 56.400 -0.007 0.000 0.801 150 E CB -0.171 29.525 29.700 -0.006 0.000 0.750 150 E HN 0.424 nan 8.360 nan 0.000 0.452 151 K N 0.354 120.751 120.400 -0.005 0.000 2.103 151 K HA -0.142 4.178 4.320 0.000 0.000 0.207 151 K C 1.986 178.583 176.600 -0.005 0.000 1.048 151 K CA 1.690 57.974 56.287 -0.005 0.000 0.930 151 K CB 0.024 32.522 32.500 -0.004 0.000 0.716 151 K HN 0.256 nan 8.250 nan 0.000 0.444 152 V N -3.496 116.414 119.914 -0.006 0.000 3.650 152 V HA 0.337 4.457 4.120 0.000 0.000 0.271 152 V C 0.710 176.799 176.094 -0.009 0.000 1.281 152 V CA 0.457 62.753 62.300 -0.006 0.000 1.120 152 V CB 0.043 31.863 31.823 -0.005 0.000 0.856 152 V HN 0.369 nan 8.190 nan 0.000 0.443 153 G N 0.210 109.004 108.800 -0.009 0.000 2.248 153 G HA2 -0.147 3.813 3.960 0.000 0.000 0.263 153 G HA3 -0.147 3.813 3.960 0.000 0.000 0.263 153 G C -0.254 174.638 174.900 -0.013 0.000 1.082 153 G CA 0.162 45.255 45.100 -0.011 0.000 0.863 153 G HN 1.072 nan 8.290 nan 0.000 0.495 154 V N 1.425 121.331 119.914 -0.013 0.000 2.577 154 V HA 0.567 4.687 4.120 0.000 0.000 0.303 154 V C -1.780 174.305 176.094 -0.016 0.000 1.042 154 V CA -1.588 60.702 62.300 -0.017 0.000 0.872 154 V CB 2.517 34.330 31.823 -0.017 0.000 0.998 154 V HN 0.231 nan 8.190 nan 0.000 0.423 155 P HA 0.183 nan 4.420 nan 0.000 0.269 155 P C -0.932 176.358 177.300 -0.017 0.000 1.209 155 P CA 0.069 63.159 63.100 -0.017 0.000 0.776 155 P CB 1.076 32.766 31.700 -0.017 0.000 0.876 156 V N 4.090 123.995 119.914 -0.015 0.000 2.409 156 V HA 0.242 4.362 4.120 0.000 0.000 0.290 156 V C 0.299 176.385 176.094 -0.013 0.000 1.017 156 V CA -0.745 61.547 62.300 -0.014 0.000 0.841 156 V CB 1.477 33.292 31.823 -0.013 0.000 1.003 156 V HN 0.450 nan 8.190 nan 0.000 0.426 157 L N 4.733 125.948 121.223 -0.014 0.000 2.313 157 L HA 0.471 4.811 4.340 0.000 0.000 0.282 157 L C 0.259 177.121 176.870 -0.013 0.000 1.092 157 L CA 0.183 55.016 54.840 -0.012 0.000 0.831 157 L CB 0.696 42.749 42.059 -0.010 0.000 1.159 157 L HN 0.662 nan 8.230 nan 0.000 0.442 158 E N 4.225 124.418 120.200 -0.012 0.000 2.109 158 E HA 0.246 4.596 4.350 0.000 0.000 0.278 158 E C -0.762 175.830 176.600 -0.012 0.000 0.954 158 E CA -0.769 55.623 56.400 -0.013 0.000 0.779 158 E CB 1.888 31.581 29.700 -0.011 0.000 1.093 158 E HN 0.394 nan 8.360 nan 0.000 0.401 159 V N 5.015 124.919 119.914 -0.016 0.000 2.585 159 V HA -0.016 4.104 4.120 0.000 0.000 0.296 159 V C 0.593 176.680 176.094 -0.012 0.000 1.035 159 V CA 0.341 62.632 62.300 -0.015 0.000 1.084 159 V CB 0.252 32.062 31.823 -0.022 0.000 0.953 159 V HN 0.710 nan 8.190 nan 0.000 0.483 160 M N 3.412 123.007 119.600 -0.008 0.000 2.240 160 M HA 0.194 4.674 4.480 0.000 0.000 0.333 160 M C 0.241 176.537 176.300 -0.007 0.000 1.110 160 M CA -0.285 55.011 55.300 -0.007 0.000 1.173 160 M CB 0.101 32.698 32.600 -0.004 0.000 1.458 160 M HN 0.518 nan 8.290 nan 0.000 0.458 161 D N 1.654 122.050 120.400 -0.006 0.000 2.493 161 D HA 0.129 4.770 4.640 0.000 0.000 0.240 161 D C 1.167 177.465 176.300 -0.004 0.000 1.142 161 D CA 1.444 55.441 54.000 -0.005 0.000 0.872 161 D CB 0.708 41.505 40.800 -0.004 0.000 1.173 161 D HN 0.898 nan 8.370 nan 0.000 0.467 162 G N 2.784 111.582 108.800 -0.004 0.000 2.267 162 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 162 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 162 G C 0.503 175.402 174.900 -0.002 0.000 0.998 162 G CA 0.462 45.561 45.100 -0.002 0.000 0.620 162 G HN 0.626 nan 8.290 nan 0.000 0.529 163 E N 1.599 121.797 120.200 -0.002 0.000 2.534 163 E HA 0.349 4.699 4.350 0.000 0.000 0.264 163 E C 1.140 177.741 176.600 0.001 0.000 0.981 163 E CA 0.535 56.934 56.400 -0.001 0.000 0.948 163 E CB 0.224 29.922 29.700 -0.002 0.000 0.934 163 E HN 0.687 nan 8.360 nan 0.000 0.459 164 S N 3.411 119.114 115.700 0.005 0.000 2.652 164 S HA 0.299 4.769 4.470 0.000 0.000 0.270 164 S C -1.924 172.684 174.600 0.015 0.000 1.243 164 S CA -1.233 56.973 58.200 0.010 0.000 0.999 164 S CB 1.469 64.675 63.200 0.011 0.000 0.973 164 S HN 0.376 nan 8.310 nan 0.000 0.544 165 P HA -0.014 nan 4.420 nan 0.000 0.220 165 P C 0.760 178.083 177.300 0.038 0.000 1.148 165 P CA 1.075 64.197 63.100 0.037 0.000 0.803 165 P CB 0.025 31.756 31.700 0.053 0.000 0.782 166 E N -0.966 119.251 120.200 0.029 0.000 2.112 166 E HA -0.085 4.265 4.350 0.000 0.000 0.190 166 E C 2.173 178.786 176.600 0.021 0.000 0.979 166 E CA 1.148 57.563 56.400 0.025 0.000 0.814 166 E CB -0.893 28.819 29.700 0.020 0.000 0.762 166 E HN 0.094 nan 8.360 nan 0.000 0.460 167 S N -0.357 115.353 115.700 0.016 0.000 2.428 167 S HA -0.021 4.449 4.470 0.000 0.000 0.230 167 S C 1.846 176.454 174.600 0.013 0.000 1.014 167 S CA 0.430 58.638 58.200 0.012 0.000 0.957 167 S CB -0.151 63.054 63.200 0.008 0.000 0.784 167 S HN 0.156 nan 8.310 nan 0.000 0.499 168 I N 1.251 121.830 120.570 0.016 0.000 2.179 168 I HA -0.150 4.020 4.170 0.000 0.000 0.242 168 I C 2.800 178.933 176.117 0.026 0.000 1.088 168 I CA 1.402 62.712 61.300 0.017 0.000 1.357 168 I CB -0.352 37.657 38.000 0.015 0.000 1.051 168 I HN 0.300 nan 8.210 nan 0.000 0.409 169 R N 1.064 121.585 120.500 0.036 0.000 2.091 169 R HA -0.237 4.103 4.340 0.000 0.000 0.238 169 R C 2.511 178.827 176.300 0.027 0.000 1.136 169 R CA 1.708 57.832 56.100 0.040 0.000 0.959 169 R CB -0.276 30.050 30.300 0.044 0.000 0.856 169 R HN 0.233 nan 8.270 nan 0.000 0.437 170 R N 0.428 120.940 120.500 0.020 0.000 2.097 170 R HA -0.166 4.174 4.340 0.000 0.000 0.236 170 R C 2.299 178.605 176.300 0.011 0.000 1.135 170 R CA 2.119 58.228 56.100 0.014 0.000 0.934 170 R CB -0.195 30.112 30.300 0.011 0.000 0.846 170 R HN 0.279 nan 8.270 nan 0.000 0.431 171 R N -0.158 120.348 120.500 0.010 0.000 2.115 171 R HA -0.064 4.276 4.340 0.000 0.000 0.230 171 R C 2.295 178.598 176.300 0.006 0.000 1.111 171 R CA 1.294 57.397 56.100 0.006 0.000 0.976 171 R CB -0.198 30.104 30.300 0.004 0.000 0.870 171 R HN 0.177 nan 8.270 nan 0.000 0.445 172 V N 1.271 121.192 119.914 0.011 0.000 2.283 172 V HA -0.195 3.925 4.120 0.000 0.000 0.243 172 V C 2.076 178.175 176.094 0.009 0.000 1.039 172 V CA 1.714 64.021 62.300 0.012 0.000 1.016 172 V CB -0.398 31.440 31.823 0.025 0.000 0.650 172 V HN 0.307 nan 8.190 nan 0.000 0.449 173 E N -0.294 119.913 120.200 0.013 0.000 2.150 173 E HA -0.244 4.106 4.350 0.000 0.000 0.193 173 E C 2.210 178.812 176.600 0.003 0.000 0.985 173 E CA 1.210 57.615 56.400 0.009 0.000 0.814 173 E CB -0.027 29.681 29.700 0.012 0.000 0.752 173 E HN 0.688 nan 8.360 nan 0.000 0.466 174 E N 1.471 121.673 120.200 0.003 0.000 2.005 174 E HA -0.268 4.082 4.350 0.000 0.000 0.198 174 E C 2.113 178.711 176.600 -0.003 0.000 1.010 174 E CA 1.410 57.810 56.400 0.000 0.000 0.825 174 E CB 0.016 29.716 29.700 0.001 0.000 0.769 174 E HN -0.017 nan 8.360 nan 0.000 0.456 175 K N -0.109 120.289 120.400 -0.004 0.000 2.063 175 K HA -0.183 4.137 4.320 0.000 0.000 0.208 175 K C 1.988 178.581 176.600 -0.011 0.000 1.048 175 K CA 1.345 57.628 56.287 -0.007 0.000 0.928 175 K CB -0.212 32.283 32.500 -0.008 0.000 0.713 175 K HN 0.211 nan 8.250 nan 0.000 0.442 176 A N 1.287 124.100 122.820 -0.011 0.000 1.930 176 A HA -0.151 4.169 4.320 0.000 0.000 0.217 176 A C 2.155 179.729 177.584 -0.015 0.000 1.175 176 A CA 1.314 53.341 52.037 -0.017 0.000 0.627 176 A CB -0.500 18.490 19.000 -0.018 0.000 0.815 176 A HN 0.331 nan 8.150 nan 0.000 0.443 177 R N -0.200 120.294 120.500 -0.010 0.000 2.057 177 R HA 0.004 4.344 4.340 0.000 0.000 0.229 177 R C 1.948 178.242 176.300 -0.009 0.000 1.136 177 R CA 1.394 57.489 56.100 -0.009 0.000 0.952 177 R CB -0.475 29.822 30.300 -0.005 0.000 0.848 177 R HN 0.507 nan 8.270 nan 0.000 0.430 178 L N 0.579 121.797 121.223 -0.008 0.000 2.263 178 L HA -0.157 4.183 4.340 0.000 0.000 0.216 178 L C 1.044 177.909 176.870 -0.010 0.000 1.111 178 L CA 1.446 56.281 54.840 -0.008 0.000 0.773 178 L CB -0.164 41.891 42.059 -0.006 0.000 0.906 178 L HN 0.319 nan 8.230 nan 0.000 0.439 179 E N -0.870 119.323 120.200 -0.013 0.000 2.660 179 E HA 0.290 4.640 4.350 0.000 0.000 0.216 179 E C 0.585 177.174 176.600 -0.018 0.000 0.986 179 E CA 0.318 56.710 56.400 -0.015 0.000 1.037 179 E CB 0.801 30.491 29.700 -0.016 0.000 1.041 179 E HN 0.256 nan 8.360 nan 0.000 0.480 180 A N 2.486 125.295 122.820 -0.018 0.000 2.560 180 A HA -0.242 4.078 4.320 0.000 0.000 0.299 180 A C -0.170 177.396 177.584 -0.029 0.000 1.484 180 A CA 0.761 52.786 52.037 -0.021 0.000 0.749 180 A CB -1.166 17.823 19.000 -0.018 0.000 1.072 180 A HN 0.177 nan 8.150 nan 0.000 0.426 181 R N 0.392 120.872 120.500 -0.033 0.000 2.207 181 R HA 0.323 4.663 4.340 0.000 0.000 0.334 181 R C 0.273 176.537 176.300 -0.060 0.000 1.013 181 R CA 0.084 56.156 56.100 -0.047 0.000 0.858 181 R CB 0.992 31.265 30.300 -0.044 0.000 1.094 181 R HN 0.658 nan 8.270 nan 0.000 0.457 182 D N 2.029 122.382 120.400 -0.079 0.000 2.398 182 D HA 0.010 4.650 4.640 0.000 0.000 0.210 182 D C 0.078 176.279 176.300 -0.165 0.000 1.094 182 D CA -0.173 53.770 54.000 -0.095 0.000 0.839 182 D CB 0.338 41.092 40.800 -0.078 0.000 0.963 182 D HN 0.159 nan 8.370 nan 0.000 0.506 183 L N 1.361 122.462 121.223 -0.203 0.000 2.442 183 L HA 0.428 4.768 4.340 0.000 0.000 0.261 183 L C -1.359 175.345 176.870 -0.277 0.000 1.000 183 L CA -0.696 53.935 54.840 -0.348 0.000 0.882 183 L CB 1.170 42.947 42.059 -0.470 0.000 1.207 183 L HN -0.108 nan 8.230 nan 0.000 0.443 184 I N 5.364 125.799 120.570 -0.226 0.000 2.325 184 I HA 0.289 4.459 4.170 0.000 0.000 0.291 184 I C -0.528 175.528 176.117 -0.101 0.000 1.019 184 I CA -0.219 61.014 61.300 -0.113 0.000 1.302 184 I CB 0.875 38.858 38.000 -0.029 0.000 1.401 184 I HN 0.408 nan 8.210 nan 0.000 0.485 185 L N 7.482 128.668 121.223 -0.062 0.000 2.294 185 L HA 0.428 4.768 4.340 0.000 0.000 0.283 185 L C -0.536 176.365 176.870 0.052 0.000 1.015 185 L CA -0.741 54.108 54.840 0.015 0.000 0.831 185 L CB 1.385 43.434 42.059 -0.017 0.000 1.217 185 L HN 0.304 nan 8.230 nan 0.000 0.420 186 V N 1.559 121.538 119.914 0.110 0.000 2.348 186 V HA 0.134 4.254 4.120 0.000 0.000 0.270 186 V C -0.129 175.936 176.094 -0.048 0.000 1.037 186 V CA -0.443 61.855 62.300 -0.004 0.000 0.872 186 V CB 1.334 33.096 31.823 -0.103 0.000 1.002 186 V HN 0.623 nan 8.190 nan 0.000 0.464 187 D N 4.551 124.920 120.400 -0.052 0.000 2.411 187 D HA 0.310 4.950 4.640 0.000 0.000 0.225 187 D C 0.480 176.732 176.300 -0.080 0.000 1.156 187 D CA -0.112 53.863 54.000 -0.041 0.000 0.874 187 D CB 1.038 41.827 40.800 -0.019 0.000 1.034 187 D HN 0.686 nan 8.370 nan 0.000 0.502 188 T N 0.656 115.155 114.554 -0.092 0.000 2.934 188 T HA 0.714 5.064 4.350 0.000 0.000 0.283 188 T C 0.382 175.062 174.700 -0.034 0.000 1.005 188 T CA -0.966 61.075 62.100 -0.100 0.000 1.041 188 T CB 1.481 70.264 68.868 -0.141 0.000 1.042 188 T HN 0.390 nan 8.240 nan 0.000 0.505 189 A N 1.253 124.061 122.820 -0.020 0.000 2.425 189 A HA 0.603 4.923 4.320 0.000 0.000 0.249 189 A C 1.057 178.663 177.584 0.038 0.000 1.084 189 A CA -0.232 51.808 52.037 0.005 0.000 0.781 189 A CB -0.627 18.376 19.000 0.004 0.000 1.019 189 A HN 1.327 nan 8.150 nan 0.000 0.490 190 G N 1.511 110.333 108.800 0.037 0.000 2.353 190 G HA2 0.446 4.406 3.960 0.000 0.000 0.239 190 G HA3 0.446 4.406 3.960 0.000 0.000 0.239 190 G C 0.235 175.187 174.900 0.088 0.000 1.295 190 G CA -0.189 44.949 45.100 0.063 0.000 0.884 190 G HN 1.100 nan 8.290 nan 0.000 0.537 191 R N 1.820 122.414 120.500 0.156 0.000 2.707 191 R HA 0.459 4.799 4.340 0.000 0.000 0.272 191 R C -1.033 175.367 176.300 0.168 0.000 1.011 191 R CA -1.090 55.087 56.100 0.128 0.000 0.893 191 R CB 1.105 31.463 30.300 0.096 0.000 1.233 191 R HN 0.345 nan 8.270 nan 0.000 0.464 192 L N 2.675 123.950 121.223 0.086 0.000 2.426 192 L HA 0.050 4.390 4.340 0.000 0.000 0.271 192 L C 1.903 178.776 176.870 0.004 0.000 1.169 192 L CA -0.502 54.383 54.840 0.074 0.000 0.836 192 L CB 0.929 43.008 42.059 0.035 0.000 1.112 192 L HN 0.785 nan 8.230 nan 0.000 0.465 193 Q N 4.447 124.254 119.800 0.012 0.000 2.364 193 Q HA -0.143 4.197 4.340 0.000 0.000 0.207 193 Q C 1.278 177.198 176.000 -0.133 0.000 0.970 193 Q CA 1.592 57.295 55.803 -0.167 0.000 0.888 193 Q CB -0.236 28.478 28.738 -0.040 0.000 0.951 193 Q HN 0.903 nan 8.270 nan 0.000 0.469 194 I N -2.434 118.099 120.570 -0.060 0.000 3.728 194 I HA 0.246 4.416 4.170 0.000 0.000 0.307 194 I C 0.452 176.540 176.117 -0.048 0.000 1.276 194 I CA -0.220 61.051 61.300 -0.048 0.000 1.285 194 I CB 0.044 38.031 38.000 -0.020 0.000 1.038 194 I HN -0.186 nan 8.210 nan 0.000 0.445 195 D N 3.425 123.793 120.400 -0.052 0.000 2.383 195 D HA -0.017 4.623 4.640 0.000 0.000 0.245 195 D C 0.955 177.222 176.300 -0.055 0.000 1.263 195 D CA 0.151 54.126 54.000 -0.041 0.000 0.936 195 D CB 0.815 41.599 40.800 -0.027 0.000 1.053 195 D HN 0.292 nan 8.370 nan 0.000 0.507 196 E N 3.339 123.512 120.200 -0.046 0.000 2.051 196 E HA -0.133 4.217 4.350 0.000 0.000 0.192 196 E C -0.834 175.742 176.600 -0.039 0.000 0.991 196 E CA 0.930 57.302 56.400 -0.047 0.000 0.799 196 E CB -1.393 28.286 29.700 -0.035 0.000 0.748 196 E HN 0.518 nan 8.360 nan 0.000 0.449 197 P HA -0.116 nan 4.420 nan 0.000 0.215 197 P C 1.777 179.065 177.300 -0.020 0.000 1.157 197 P CA 1.056 64.145 63.100 -0.019 0.000 0.868 197 P CB -0.108 31.584 31.700 -0.013 0.000 0.788 198 L N -2.174 119.035 121.223 -0.024 0.000 2.156 198 L HA -0.087 4.253 4.340 0.000 0.000 0.208 198 L C 2.413 179.261 176.870 -0.038 0.000 1.095 198 L CA 1.006 55.833 54.840 -0.021 0.000 0.770 198 L CB -0.653 41.399 42.059 -0.012 0.000 0.914 198 L HN -0.012 nan 8.230 nan 0.000 0.439 199 M N -0.480 119.074 119.600 -0.076 0.000 2.229 199 M HA -0.066 4.415 4.480 0.000 0.000 0.264 199 M C 2.353 178.615 176.300 -0.064 0.000 1.063 199 M CA 1.570 56.796 55.300 -0.122 0.000 1.114 199 M CB -1.559 30.926 32.600 -0.192 0.000 1.387 199 M HN 0.270 nan 8.290 nan 0.000 0.420 200 G N 0.038 108.813 108.800 -0.041 0.000 2.421 200 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 200 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 200 G C 1.444 176.347 174.900 0.005 0.000 1.171 200 G CA 0.959 46.049 45.100 -0.017 0.000 0.775 200 G HN 0.564 nan 8.290 nan 0.000 0.543 201 E N -0.163 120.040 120.200 0.005 0.000 2.070 201 E HA -0.189 4.161 4.350 0.000 0.000 0.197 201 E C 2.427 179.053 176.600 0.044 0.000 1.004 201 E CA 1.232 57.643 56.400 0.018 0.000 0.805 201 E CB -0.226 29.479 29.700 0.008 0.000 0.744 201 E HN 0.310 nan 8.360 nan 0.000 0.451 202 L N 0.928 122.180 121.223 0.049 0.000 2.017 202 L HA -0.097 4.243 4.340 0.000 0.000 0.208 202 L C 2.401 179.368 176.870 0.161 0.000 1.073 202 L CA 2.234 57.141 54.840 0.110 0.000 0.745 202 L CB -0.846 41.280 42.059 0.111 0.000 0.894 202 L HN 0.198 nan 8.230 nan 0.000 0.432 203 A N -0.728 122.143 122.820 0.086 0.000 1.933 203 A HA -0.246 4.074 4.320 0.000 0.000 0.218 203 A C 2.549 180.178 177.584 0.074 0.000 1.175 203 A CA 1.835 53.914 52.037 0.069 0.000 0.628 203 A CB -0.620 18.393 19.000 0.020 0.000 0.814 203 A HN 0.477 nan 8.150 nan 0.000 0.444 204 R N -1.002 119.539 120.500 0.068 0.000 2.075 204 R HA -0.081 4.259 4.340 0.000 0.000 0.232 204 R C 2.087 178.450 176.300 0.104 0.000 1.126 204 R CA 1.450 57.589 56.100 0.064 0.000 0.963 204 R CB -0.419 29.907 30.300 0.044 0.000 0.858 204 R HN 0.440 nan 8.270 nan 0.000 0.435 205 L N 1.994 123.308 121.223 0.152 0.000 2.013 205 L HA -0.248 4.092 4.340 0.000 0.000 0.212 205 L C 2.411 179.504 176.870 0.372 0.000 1.073 205 L CA 1.972 56.959 54.840 0.245 0.000 0.753 205 L CB -0.514 41.673 42.059 0.213 0.000 0.890 205 L HN 0.116 nan 8.230 nan 0.000 0.432 206 K N -0.445 120.161 120.400 0.344 0.000 2.020 206 K HA -0.307 4.013 4.320 0.000 0.000 0.212 206 K C 2.148 178.736 176.600 -0.021 0.000 1.050 206 K CA 2.159 58.439 56.287 -0.012 0.000 0.929 206 K CB -0.315 32.137 32.500 -0.080 0.000 0.714 206 K HN 0.562 nan 8.250 nan 0.000 0.443 207 E N 0.050 120.265 120.200 0.026 0.000 2.070 207 E HA -0.191 4.159 4.350 0.000 0.000 0.197 207 E C 1.842 178.457 176.600 0.025 0.000 1.004 207 E CA 1.777 58.185 56.400 0.013 0.000 0.805 207 E CB 0.067 29.779 29.700 0.021 0.000 0.744 207 E HN 0.199 nan 8.360 nan 0.000 0.451 208 V N 0.841 120.789 119.914 0.057 0.000 2.453 208 V HA -0.188 3.932 4.120 0.000 0.000 0.247 208 V C 2.240 178.375 176.094 0.069 0.000 1.048 208 V CA 1.306 63.642 62.300 0.061 0.000 1.049 208 V CB -0.236 31.630 31.823 0.071 0.000 0.672 208 V HN 0.349 nan 8.190 nan 0.000 0.457 209 L N -0.043 121.242 121.223 0.103 0.000 2.513 209 L HA 0.357 4.697 4.340 0.000 0.000 0.222 209 L C 1.504 178.392 176.870 0.030 0.000 1.096 209 L CA 0.648 55.557 54.840 0.115 0.000 0.857 209 L CB -0.379 41.850 42.059 0.285 0.000 1.026 209 L HN 0.527 nan 8.230 nan 0.000 0.469 210 G N 2.573 111.349 108.800 -0.040 0.000 2.370 210 G HA2 -0.205 3.755 3.960 0.000 0.000 0.293 210 G HA3 -0.205 3.755 3.960 0.000 0.000 0.293 210 G C -2.184 172.648 174.900 -0.113 0.000 0.992 210 G CA -0.535 44.517 45.100 -0.080 0.000 1.247 210 G HN 0.178 nan 8.290 nan 0.000 0.505 211 P HA 0.223 nan 4.420 nan 0.000 0.271 211 P C 0.379 177.615 177.300 -0.106 0.000 1.216 211 P CA -0.248 62.716 63.100 -0.226 0.000 0.776 211 P CB 1.039 32.352 31.700 -0.646 0.000 0.881 212 D N 0.610 121.029 120.400 0.032 0.000 2.249 212 D HA -0.003 4.637 4.640 0.000 0.000 0.205 212 D C 0.263 176.525 176.300 -0.063 0.000 0.962 212 D CA 1.174 55.193 54.000 0.032 0.000 0.860 212 D CB 0.671 41.554 40.800 0.139 0.000 0.955 212 D HN 0.486 nan 8.370 nan 0.000 0.505 213 E N 0.463 120.585 120.200 -0.129 0.000 2.340 213 E HA 0.416 4.766 4.350 0.000 0.000 0.273 213 E C -0.973 175.536 176.600 -0.152 0.000 0.891 213 E CA -0.707 55.503 56.400 -0.316 0.000 0.757 213 E CB 3.472 32.605 29.700 -0.943 0.000 1.231 213 E HN -0.253 nan 8.360 nan 0.000 0.439 214 V N 3.300 123.154 119.914 -0.101 0.000 2.398 214 V HA 0.304 4.424 4.120 0.000 0.000 0.282 214 V C -0.326 175.778 176.094 0.017 0.000 1.014 214 V CA -0.545 61.766 62.300 0.018 0.000 0.838 214 V CB 1.016 32.843 31.823 0.007 0.000 1.018 214 V HN 0.463 nan 8.190 nan 0.000 0.432 215 L N 5.342 126.597 121.223 0.054 0.000 2.264 215 L HA 0.480 4.820 4.340 0.000 0.000 0.289 215 L C -0.293 176.572 176.870 -0.008 0.000 1.044 215 L CA -0.681 54.173 54.840 0.023 0.000 0.807 215 L CB 1.540 43.641 42.059 0.070 0.000 1.192 215 L HN 0.460 nan 8.230 nan 0.000 0.425 216 L N 5.666 126.846 121.223 -0.071 0.000 2.295 216 L HA 0.246 4.586 4.340 0.000 0.000 0.288 216 L C -0.224 176.560 176.870 -0.145 0.000 1.079 216 L CA 0.108 54.852 54.840 -0.160 0.000 0.830 216 L CB 1.027 42.972 42.059 -0.190 0.000 1.200 216 L HN 0.260 nan 8.230 nan 0.000 0.438 217 V N 6.925 126.753 119.914 -0.144 0.000 2.372 217 V HA 0.251 4.371 4.120 0.000 0.000 0.261 217 V C 0.035 176.053 176.094 -0.126 0.000 1.055 217 V CA -0.376 61.866 62.300 -0.097 0.000 0.930 217 V CB 0.868 32.657 31.823 -0.056 0.000 1.031 217 V HN 0.584 nan 8.190 nan 0.000 0.479 218 L N 4.582 125.740 121.223 -0.109 0.000 2.322 218 L HA 0.586 4.926 4.340 0.000 0.000 0.281 218 L C -0.081 176.749 176.870 -0.067 0.000 1.014 218 L CA -0.065 54.712 54.840 -0.104 0.000 0.815 218 L CB 1.702 43.691 42.059 -0.117 0.000 1.247 218 L HN 0.569 nan 8.230 nan 0.000 0.421 219 D N 3.372 123.740 120.400 -0.053 0.000 2.348 219 D HA 0.184 4.825 4.640 0.000 0.000 0.253 219 D C 0.936 177.221 176.300 -0.025 0.000 1.161 219 D CA 0.536 54.518 54.000 -0.030 0.000 0.876 219 D CB 2.033 42.819 40.800 -0.024 0.000 1.160 219 D HN 0.753 nan 8.370 nan 0.000 0.459 220 A N 4.426 127.240 122.820 -0.011 0.000 1.986 220 A HA -0.228 4.093 4.320 0.000 0.000 0.220 220 A C 2.023 179.604 177.584 -0.005 0.000 1.171 220 A CA 1.999 54.034 52.037 -0.003 0.000 0.640 220 A CB -0.688 18.322 19.000 0.016 0.000 0.811 220 A HN 0.808 nan 8.150 nan 0.000 0.451 221 M N -1.574 118.023 119.600 -0.005 0.000 2.561 221 M HA 0.162 4.642 4.480 0.000 0.000 0.238 221 M C -0.037 176.259 176.300 -0.008 0.000 1.131 221 M CA 0.313 55.610 55.300 -0.004 0.000 1.046 221 M CB -0.655 31.944 32.600 -0.001 0.000 1.532 221 M HN 0.020 nan 8.290 nan 0.000 0.497 222 T N 1.930 116.476 114.554 -0.013 0.000 2.934 222 T HA 0.370 4.720 4.350 0.000 0.000 0.306 222 T C 0.902 175.595 174.700 -0.013 0.000 1.042 222 T CA 0.276 62.367 62.100 -0.014 0.000 1.145 222 T CB 1.144 69.999 68.868 -0.023 0.000 0.982 222 T HN 0.554 nan 8.240 nan 0.000 0.544 223 G N 0.972 109.768 108.800 -0.008 0.000 2.882 223 G HA2 0.149 4.109 3.960 0.000 0.000 0.164 223 G HA3 0.149 4.109 3.960 0.000 0.000 0.164 223 G C 0.903 175.799 174.900 -0.007 0.000 1.429 223 G CA -0.365 44.731 45.100 -0.007 0.000 1.059 223 G HN 0.554 nan 8.290 nan 0.000 0.581 224 Q N -0.016 119.782 119.800 -0.003 0.000 2.234 224 Q HA -0.086 4.254 4.340 0.000 0.000 0.206 224 Q C 2.112 178.114 176.000 0.005 0.000 0.980 224 Q CA 0.914 56.716 55.803 -0.002 0.000 0.869 224 Q CB -0.134 28.605 28.738 0.001 0.000 0.912 224 Q HN 0.491 nan 8.270 nan 0.000 0.436 225 E N 0.479 120.685 120.200 0.009 0.000 2.409 225 E HA -0.036 4.315 4.350 0.000 0.000 0.198 225 E C 1.776 178.390 176.600 0.022 0.000 1.024 225 E CA 0.633 57.044 56.400 0.019 0.000 0.861 225 E CB -0.186 29.528 29.700 0.024 0.000 0.788 225 E HN 0.310 nan 8.360 nan 0.000 0.521 226 A N 1.419 124.245 122.820 0.009 0.000 1.892 226 A HA -0.229 4.091 4.320 0.000 0.000 0.218 226 A C 2.234 179.827 177.584 0.015 0.000 1.188 226 A CA 1.682 53.720 52.037 0.002 0.000 0.631 226 A CB -0.717 18.273 19.000 -0.017 0.000 0.822 226 A HN 0.320 nan 8.150 nan 0.000 0.447 227 L N 0.011 121.246 121.223 0.019 0.000 1.971 227 L HA -0.162 4.178 4.340 0.000 0.000 0.215 227 L C 2.593 179.489 176.870 0.043 0.000 1.072 227 L CA 3.011 57.873 54.840 0.036 0.000 0.758 227 L CB -0.978 41.105 42.059 0.041 0.000 0.889 227 L HN 0.366 nan 8.230 nan 0.000 0.433 228 S N -1.438 114.286 115.700 0.041 0.000 2.382 228 S HA -0.145 4.325 4.470 0.000 0.000 0.228 228 S C 1.923 176.566 174.600 0.071 0.000 1.027 228 S CA 1.480 59.707 58.200 0.046 0.000 0.991 228 S CB -0.499 62.722 63.200 0.036 0.000 0.823 228 S HN 0.335 nan 8.310 nan 0.000 0.469 229 V N 2.009 121.978 119.914 0.092 0.000 2.307 229 V HA -0.069 4.051 4.120 0.000 0.000 0.245 229 V C 2.960 179.193 176.094 0.233 0.000 1.045 229 V CA 1.714 64.121 62.300 0.179 0.000 1.024 229 V CB -1.414 30.496 31.823 0.146 0.000 0.651 229 V HN 0.621 nan 8.190 nan 0.000 0.449 230 A N -0.013 122.876 122.820 0.114 0.000 1.877 230 A HA -0.268 4.052 4.320 0.000 0.000 0.216 230 A C 2.394 180.040 177.584 0.104 0.000 1.186 230 A CA 2.145 54.233 52.037 0.085 0.000 0.620 230 A CB -0.611 18.397 19.000 0.013 0.000 0.822 230 A HN 0.478 nan 8.150 nan 0.000 0.443 231 R N -0.398 120.146 120.500 0.073 0.000 2.097 231 R HA -0.185 4.155 4.340 0.000 0.000 0.236 231 R C 2.356 178.688 176.300 0.053 0.000 1.135 231 R CA 1.810 57.939 56.100 0.049 0.000 0.934 231 R CB -0.493 29.827 30.300 0.034 0.000 0.846 231 R HN 0.447 nan 8.270 nan 0.000 0.431 232 A N 0.158 123.013 122.820 0.058 0.000 1.877 232 A HA -0.161 4.159 4.320 0.000 0.000 0.216 232 A C 2.062 179.627 177.584 -0.032 0.000 1.186 232 A CA 1.392 53.427 52.037 -0.004 0.000 0.620 232 A CB -0.828 18.148 19.000 -0.040 0.000 0.822 232 A HN 0.422 nan 8.150 nan 0.000 0.443 233 F N 0.069 120.018 119.950 -0.001 0.000 2.161 233 F HA -0.184 4.343 4.527 0.000 0.000 0.300 233 F C 2.174 177.973 175.800 -0.002 0.000 1.089 233 F CA 1.898 59.900 58.000 0.004 0.000 1.282 233 F CB -0.201 38.802 39.000 0.005 0.000 1.010 233 F HN 0.326 nan 8.300 nan 0.000 0.485 234 D N -0.210 120.281 120.400 0.152 0.000 2.137 234 D HA -0.119 4.521 4.640 0.000 0.000 0.202 234 D C 1.965 178.283 176.300 0.029 0.000 0.970 234 D CA 1.226 55.269 54.000 0.071 0.000 0.837 234 D CB -0.068 40.754 40.800 0.037 0.000 0.981 234 D HN 0.272 nan 8.370 nan 0.000 0.475 235 E N -0.538 119.670 120.200 0.014 0.000 2.152 235 E HA -0.106 4.244 4.350 0.000 0.000 0.192 235 E C 1.786 178.377 176.600 -0.016 0.000 0.983 235 E CA 0.786 57.182 56.400 -0.006 0.000 0.818 235 E CB 0.203 29.896 29.700 -0.012 0.000 0.758 235 E HN 0.081 nan 8.360 nan 0.000 0.467 236 K N -0.669 119.713 120.400 -0.029 0.000 2.262 236 K HA 0.020 4.340 4.320 0.000 0.000 0.200 236 K C 1.505 178.093 176.600 -0.019 0.000 1.049 236 K CA 0.490 56.748 56.287 -0.048 0.000 0.979 236 K CB 0.704 33.136 32.500 -0.112 0.000 0.773 236 K HN -0.052 nan 8.250 nan 0.000 0.474 237 V N -1.984 117.938 119.914 0.014 0.000 3.058 237 V HA 0.340 4.460 4.120 0.000 0.000 0.233 237 V C 0.367 176.481 176.094 0.032 0.000 1.255 237 V CA 0.139 62.469 62.300 0.049 0.000 1.267 237 V CB 0.774 32.676 31.823 0.132 0.000 1.049 237 V HN 0.249 nan 8.190 nan 0.000 0.486 238 G N 1.503 110.327 108.800 0.041 0.000 2.780 238 G HA2 -0.083 3.877 3.960 0.000 0.000 0.364 238 G HA3 -0.083 3.877 3.960 0.000 0.000 0.364 238 G C -0.652 174.254 174.900 0.010 0.000 1.045 238 G CA -0.263 44.843 45.100 0.011 0.000 1.202 238 G HN 0.334 nan 8.290 nan 0.000 0.534 239 V N 2.305 122.230 119.914 0.019 0.000 2.530 239 V HA 0.573 4.693 4.120 0.000 0.000 0.282 239 V C 1.701 177.766 176.094 -0.048 0.000 1.048 239 V CA 0.889 63.188 62.300 -0.002 0.000 0.997 239 V CB 1.412 33.236 31.823 0.002 0.000 0.987 239 V HN 1.218 nan 8.190 nan 0.000 0.477 240 T N 0.589 115.104 114.554 -0.065 0.000 3.023 240 T HA 0.480 4.831 4.350 0.000 0.000 0.253 240 T C 0.572 175.196 174.700 -0.126 0.000 1.038 240 T CA 0.425 62.476 62.100 -0.081 0.000 0.962 240 T CB 0.439 69.263 68.868 -0.072 0.000 1.018 240 T HN 1.024 nan 8.240 nan 0.000 0.521 241 G N 0.370 109.082 108.800 -0.147 0.000 2.495 241 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 241 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 241 G C -2.454 172.322 174.900 -0.206 0.000 1.397 241 G CA -0.974 43.943 45.100 -0.304 0.000 0.790 241 G HN 0.281 nan 8.290 nan 0.000 0.486 242 L N -0.831 120.233 121.223 -0.264 0.000 2.393 242 L HA 0.790 5.130 4.340 0.000 0.000 0.260 242 L C -0.509 176.299 176.870 -0.103 0.000 1.002 242 L CA -0.975 53.754 54.840 -0.185 0.000 0.818 242 L CB 2.559 44.460 42.059 -0.263 0.000 1.369 242 L HN 0.432 nan 8.230 nan 0.000 0.412 243 V N 2.337 122.216 119.914 -0.058 0.000 2.531 243 V HA 0.472 4.593 4.120 0.000 0.000 0.301 243 V C -1.032 175.031 176.094 -0.052 0.000 1.034 243 V CA -0.520 61.787 62.300 0.011 0.000 0.865 243 V CB 1.981 33.856 31.823 0.086 0.000 0.995 243 V HN 0.453 nan 8.190 nan 0.000 0.424 244 L N 5.671 126.863 121.223 -0.052 0.000 2.276 244 L HA 0.689 5.029 4.340 0.000 0.000 0.286 244 L C 0.556 177.436 176.870 0.018 0.000 1.024 244 L CA 0.403 55.216 54.840 -0.045 0.000 0.826 244 L CB 1.451 43.464 42.059 -0.076 0.000 1.211 244 L HN 0.938 nan 8.230 nan 0.000 0.422 245 T N 0.570 115.126 114.554 0.004 0.000 2.944 245 T HA 0.511 4.861 4.350 0.000 0.000 0.284 245 T C 0.278 174.988 174.700 0.017 0.000 1.010 245 T CA -0.648 61.460 62.100 0.014 0.000 1.025 245 T CB 1.161 70.030 68.868 0.000 0.000 1.079 245 T HN 0.580 nan 8.240 nan 0.000 0.516 246 K N -0.051 120.362 120.400 0.021 0.000 3.230 246 K HA -0.132 4.188 4.320 0.000 0.000 0.285 246 K C 0.782 177.398 176.600 0.027 0.000 1.196 246 K CA 0.469 56.767 56.287 0.019 0.000 0.838 246 K CB -2.098 30.409 32.500 0.010 0.000 1.262 246 K HN 0.595 nan 8.250 nan 0.000 0.492 247 L N 0.973 122.221 121.223 0.041 0.000 2.465 247 L HA -0.113 4.227 4.340 0.000 0.000 0.224 247 L C 1.995 178.890 176.870 0.042 0.000 1.145 247 L CA 1.069 55.939 54.840 0.050 0.000 0.834 247 L CB -0.265 41.841 42.059 0.078 0.000 0.944 247 L HN 0.344 nan 8.230 nan 0.000 0.451 248 D N -0.328 120.093 120.400 0.035 0.000 2.378 248 D HA -0.058 4.582 4.640 0.000 0.000 0.222 248 D C 1.117 177.431 176.300 0.022 0.000 0.980 248 D CA 0.438 54.455 54.000 0.028 0.000 0.907 248 D CB -0.218 40.597 40.800 0.025 0.000 0.899 248 D HN 0.201 nan 8.370 nan 0.000 0.527 249 G N 1.258 110.071 108.800 0.021 0.000 2.563 249 G HA2 0.207 4.167 3.960 0.000 0.000 0.283 249 G HA3 0.207 4.167 3.960 0.000 0.000 0.283 249 G C 0.309 175.219 174.900 0.017 0.000 1.309 249 G CA 0.049 45.159 45.100 0.017 0.000 1.022 249 G HN 0.152 nan 8.290 nan 0.000 0.501 250 D N -1.658 118.750 120.400 0.014 0.000 2.431 250 D HA 0.315 4.955 4.640 0.000 0.000 0.213 250 D C 1.125 177.432 176.300 0.012 0.000 1.130 250 D CA 0.009 54.017 54.000 0.013 0.000 0.834 250 D CB -0.147 40.660 40.800 0.011 0.000 0.985 250 D HN 0.478 nan 8.370 nan 0.000 0.504 251 A N 1.081 123.908 122.820 0.011 0.000 2.540 251 A HA 0.127 4.447 4.320 0.000 0.000 0.239 251 A C 1.448 179.039 177.584 0.011 0.000 1.061 251 A CA -0.282 51.760 52.037 0.009 0.000 0.758 251 A CB 0.547 19.551 19.000 0.007 0.000 0.991 251 A HN -0.015 nan 8.150 nan 0.000 0.502 252 R N 1.906 122.410 120.500 0.006 0.000 2.115 252 R HA -0.041 4.299 4.340 0.000 0.000 0.230 252 R C 1.565 177.870 176.300 0.008 0.000 1.111 252 R CA 1.195 57.298 56.100 0.005 0.000 0.976 252 R CB -0.834 29.465 30.300 -0.003 0.000 0.870 252 R HN 1.796 nan 8.270 nan 0.000 0.445 253 G N -0.947 107.856 108.800 0.004 0.000 2.132 253 G HA2 -0.225 3.735 3.960 0.000 0.000 0.228 253 G HA3 -0.225 3.735 3.960 0.000 0.000 0.228 253 G C 0.958 175.850 174.900 -0.013 0.000 1.000 253 G CA 0.536 45.640 45.100 0.007 0.000 0.693 253 G HN 0.497 nan 8.290 nan 0.000 0.515 254 G N 0.453 109.235 108.800 -0.030 0.000 2.462 254 G HA2 0.148 4.108 3.960 0.000 0.000 0.220 254 G HA3 0.148 4.108 3.960 0.000 0.000 0.220 254 G C 1.953 176.816 174.900 -0.061 0.000 1.121 254 G CA 2.261 47.327 45.100 -0.056 0.000 0.758 254 G HN 1.687 nan 8.290 nan 0.000 0.559 255 A N 0.923 123.715 122.820 -0.046 0.000 2.076 255 A HA 0.230 4.550 4.320 0.000 0.000 0.220 255 A C 2.727 180.271 177.584 -0.065 0.000 1.160 255 A CA 2.084 54.092 52.037 -0.048 0.000 0.653 255 A CB -0.504 18.472 19.000 -0.041 0.000 0.801 255 A HN 0.748 nan 8.150 nan 0.000 0.455 256 A N -0.567 122.208 122.820 -0.075 0.000 1.930 256 A HA 0.053 4.373 4.320 0.000 0.000 0.217 256 A C 2.075 179.598 177.584 -0.101 0.000 1.175 256 A CA 1.536 53.505 52.037 -0.113 0.000 0.627 256 A CB -0.484 18.448 19.000 -0.114 0.000 0.815 256 A HN 0.669 nan 8.150 nan 0.000 0.443 257 L N 0.129 121.299 121.223 -0.087 0.000 2.027 257 L HA -0.102 4.238 4.340 0.000 0.000 0.206 257 L C 2.506 179.349 176.870 -0.044 0.000 1.074 257 L CA 2.605 57.388 54.840 -0.094 0.000 0.745 257 L CB -0.757 41.194 42.059 -0.180 0.000 0.898 257 L HN 0.302 nan 8.230 nan 0.000 0.433 258 S N 0.309 115.979 115.700 -0.050 0.000 2.359 258 S HA -0.282 4.188 4.470 0.000 0.000 0.222 258 S C 2.120 176.736 174.600 0.027 0.000 1.038 258 S CA 1.512 59.710 58.200 -0.004 0.000 1.051 258 S CB -1.025 62.164 63.200 -0.018 0.000 0.944 258 S HN 0.698 nan 8.310 nan 0.000 0.433 259 A N 1.567 124.374 122.820 -0.023 0.000 1.883 259 A HA -0.181 4.139 4.320 0.000 0.000 0.217 259 A C 2.158 179.715 177.584 -0.045 0.000 1.186 259 A CA 1.911 53.923 52.037 -0.042 0.000 0.624 259 A CB -0.581 18.365 19.000 -0.090 0.000 0.822 259 A HN 0.449 nan 8.150 nan 0.000 0.444 260 R N -1.801 118.666 120.500 -0.056 0.000 2.093 260 R HA -0.116 4.224 4.340 0.000 0.000 0.224 260 R C 2.249 178.541 176.300 -0.014 0.000 1.101 260 R CA 1.146 57.206 56.100 -0.068 0.000 0.979 260 R CB -0.473 29.769 30.300 -0.096 0.000 0.877 260 R HN 0.805 nan 8.270 nan 0.000 0.441 261 H N -0.126 118.912 119.070 -0.053 0.000 2.387 261 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 261 H C 1.685 177.002 175.328 -0.019 0.000 1.099 261 H CA 1.878 57.912 56.048 -0.023 0.000 1.315 261 H CB 0.247 30.003 29.762 -0.010 0.000 1.380 261 H HN 0.170 nan 8.280 nan 0.000 0.513 262 V N 0.908 120.794 119.914 -0.047 0.000 3.052 262 V HA -0.095 4.025 4.120 0.000 0.000 0.254 262 V C 2.395 178.438 176.094 -0.085 0.000 1.100 262 V CA 1.808 64.058 62.300 -0.084 0.000 1.112 262 V CB -0.098 31.735 31.823 0.016 0.000 0.738 262 V HN 0.757 nan 8.190 nan 0.000 0.469 263 T N -3.833 110.677 114.554 -0.073 0.000 3.034 263 T HA 0.250 4.600 4.350 0.000 0.000 0.248 263 T C 1.653 176.299 174.700 -0.090 0.000 1.040 263 T CA 0.924 62.980 62.100 -0.073 0.000 1.107 263 T CB 0.328 69.155 68.868 -0.068 0.000 0.932 263 T HN 1.190 nan 8.240 nan 0.000 0.474 264 G N 2.190 110.930 108.800 -0.100 0.000 2.179 264 G HA2 -0.214 3.747 3.960 0.000 0.000 0.257 264 G HA3 -0.214 3.747 3.960 0.000 0.000 0.257 264 G C -0.093 174.739 174.900 -0.113 0.000 1.010 264 G CA 0.137 45.178 45.100 -0.097 0.000 0.736 264 G HN 0.606 nan 8.290 nan 0.000 0.513 265 K N 0.662 120.977 120.400 -0.142 0.000 2.110 265 K HA 0.493 4.813 4.320 0.000 0.000 0.263 265 K C -2.134 174.296 176.600 -0.284 0.000 0.975 265 K CA -2.296 53.871 56.287 -0.200 0.000 0.895 265 K CB 1.432 33.814 32.500 -0.197 0.000 1.060 265 K HN 0.128 nan 8.250 nan 0.000 0.448 266 P HA 0.150 nan 4.420 nan 0.000 0.268 266 P C -0.295 176.603 177.300 -0.670 0.000 1.205 266 P CA -0.001 62.778 63.100 -0.535 0.000 0.771 266 P CB 0.387 31.638 31.700 -0.748 0.000 0.858 267 I N 3.651 123.894 120.570 -0.546 0.000 2.287 267 I HA 0.109 4.279 4.170 0.000 0.000 0.290 267 I C 1.077 176.935 176.117 -0.432 0.000 1.069 267 I CA -0.429 60.501 61.300 -0.617 0.000 1.237 267 I CB 0.154 37.497 38.000 -1.095 0.000 1.418 267 I HN 0.290 nan 8.210 nan 0.000 0.481 268 Y N 5.152 125.265 120.300 -0.312 0.000 2.220 268 Y HA 0.093 4.643 4.550 0.000 0.000 0.291 268 Y C 0.549 176.047 175.900 -0.670 0.000 1.129 268 Y CA 0.916 58.711 58.100 -0.507 0.000 1.161 268 Y CB -0.123 37.981 38.460 -0.593 0.000 0.997 268 Y HN 0.279 nan 8.280 nan 0.000 0.522 269 F N -1.376 118.622 119.950 0.080 0.000 2.588 269 F HA 0.693 5.220 4.527 0.000 0.000 0.314 269 F C -0.159 175.664 175.800 0.040 0.000 1.069 269 F CA -1.937 56.076 58.000 0.022 0.000 0.931 269 F CB 1.253 40.235 39.000 -0.030 0.000 1.260 269 F HN -0.279 nan 8.300 nan 0.000 0.465 270 A N 0.896 123.883 122.820 0.278 0.000 2.317 270 A HA 0.748 5.068 4.320 0.000 0.000 0.327 270 A C -0.105 177.556 177.584 0.128 0.000 1.178 270 A CA -0.488 51.672 52.037 0.204 0.000 0.817 270 A CB 0.635 19.761 19.000 0.211 0.000 1.189 270 A HN 0.945 nan 8.150 nan 0.000 0.489 271 G N 0.080 108.932 108.800 0.087 0.000 2.322 271 G HA2 0.511 4.471 3.960 0.000 0.000 0.309 271 G HA3 0.511 4.471 3.960 0.000 0.000 0.309 271 G C 0.266 175.195 174.900 0.049 0.000 1.121 271 G CA 0.271 45.400 45.100 0.048 0.000 0.886 271 G HN 1.715 nan 8.290 nan 0.000 0.447 272 V N -0.355 119.583 119.914 0.040 0.000 3.276 272 V HA 0.622 4.742 4.120 0.000 0.000 0.319 272 V C 0.294 176.406 176.094 0.029 0.000 1.476 272 V CA 0.535 62.860 62.300 0.041 0.000 1.097 272 V CB -0.652 31.203 31.823 0.053 0.000 0.988 272 V HN 1.233 nan 8.190 nan 0.000 0.473 273 S N -1.199 114.514 115.700 0.022 0.000 2.643 273 S HA 0.379 4.849 4.470 0.000 0.000 0.266 273 S C 0.058 174.664 174.600 0.010 0.000 1.130 273 S CA 0.008 58.218 58.200 0.016 0.000 0.817 273 S CB 1.171 64.381 63.200 0.016 0.000 1.107 273 S HN 0.174 nan 8.310 nan 0.000 0.471 274 E N 0.349 120.554 120.200 0.008 0.000 2.358 274 E HA 0.081 4.431 4.350 0.000 0.000 0.195 274 E C 0.085 176.687 176.600 0.003 0.000 1.010 274 E CA 0.461 56.864 56.400 0.005 0.000 0.856 274 E CB 0.008 29.711 29.700 0.004 0.000 0.795 274 E HN 0.400 nan 8.360 nan 0.000 0.504 275 K N 0.897 121.300 120.400 0.005 0.000 2.126 275 K HA 0.078 4.398 4.320 0.000 0.000 0.257 275 K C -1.871 174.730 176.600 0.002 0.000 1.007 275 K CA -1.611 54.678 56.287 0.004 0.000 0.928 275 K CB 0.737 33.241 32.500 0.006 0.000 1.013 275 K HN -0.241 nan 8.250 nan 0.000 0.473 276 P HA -0.116 nan 4.420 nan 0.000 0.220 276 P C 0.013 177.314 177.300 0.002 0.000 1.148 276 P CA 1.075 64.174 63.100 -0.002 0.000 0.803 276 P CB 0.297 31.996 31.700 -0.001 0.000 0.782 277 E N -0.533 119.672 120.200 0.009 0.000 2.338 277 E HA 0.004 4.354 4.350 0.000 0.000 0.197 277 E C 1.632 178.244 176.600 0.020 0.000 1.007 277 E CA 0.748 57.159 56.400 0.019 0.000 0.849 277 E CB -1.110 28.602 29.700 0.020 0.000 0.774 277 E HN 0.161 nan 8.360 nan 0.000 0.506 278 G N 0.857 109.664 108.800 0.011 0.000 3.401 278 G HA2 0.310 4.270 3.960 0.000 0.000 0.251 278 G HA3 0.310 4.270 3.960 0.000 0.000 0.251 278 G C -0.655 174.249 174.900 0.007 0.000 0.960 278 G CA -0.241 44.868 45.100 0.015 0.000 1.900 278 G HN 0.026 nan 8.290 nan 0.000 0.645 279 L N -0.320 120.902 121.223 -0.002 0.000 2.410 279 L HA 0.642 4.982 4.340 0.000 0.000 0.270 279 L C -0.710 176.168 176.870 0.014 0.000 0.983 279 L CA -0.662 54.156 54.840 -0.037 0.000 0.822 279 L CB 2.194 44.144 42.059 -0.183 0.000 1.285 279 L HN 0.247 nan 8.230 nan 0.000 0.409 280 E N 4.718 124.963 120.200 0.074 0.000 2.336 280 E HA 0.535 4.885 4.350 0.000 0.000 0.267 280 E C -2.579 174.096 176.600 0.125 0.000 0.906 280 E CA -2.133 54.329 56.400 0.104 0.000 0.781 280 E CB 1.705 31.475 29.700 0.117 0.000 1.261 280 E HN 0.369 nan 8.360 nan 0.000 0.436 281 P HA -0.024 nan 4.420 nan 0.000 0.269 281 P C -1.001 176.035 177.300 -0.440 0.000 1.215 281 P CA -0.019 62.918 63.100 -0.272 0.000 0.780 281 P CB 0.303 31.745 31.700 -0.429 0.000 0.898 282 F N 3.021 122.684 119.950 -0.477 0.000 2.396 282 F HA 0.363 4.890 4.527 0.000 0.000 0.343 282 F C -0.733 174.781 175.800 -0.476 0.000 1.104 282 F CA -0.149 57.639 58.000 -0.353 0.000 1.161 282 F CB 0.363 39.242 39.000 -0.201 0.000 1.146 282 F HN 0.218 nan 8.300 nan 0.000 0.522 283 Y N 7.659 127.439 120.300 -0.867 0.000 2.464 283 Y HA 0.335 4.885 4.550 0.000 0.000 0.326 283 Y C -1.837 173.551 175.900 -0.853 0.000 0.969 283 Y CA -2.473 55.264 58.100 -0.606 0.000 1.270 283 Y CB 0.943 39.209 38.460 -0.323 0.000 1.103 283 Y HN 0.482 nan 8.280 nan 0.000 0.491 284 P HA -0.266 nan 4.420 nan 0.000 0.216 284 P C 1.546 178.724 177.300 -0.204 0.000 1.154 284 P CA 1.868 64.826 63.100 -0.237 0.000 0.865 284 P CB 0.452 32.154 31.700 0.004 0.000 0.789 285 E N 0.137 120.247 120.200 -0.149 0.000 2.049 285 E HA -0.267 4.083 4.350 0.000 0.000 0.198 285 E C 2.095 178.615 176.600 -0.133 0.000 1.007 285 E CA 1.438 57.750 56.400 -0.146 0.000 0.809 285 E CB -0.347 29.321 29.700 -0.053 0.000 0.749 285 E HN 0.065 nan 8.360 nan 0.000 0.450 286 R N -0.275 120.150 120.500 -0.125 0.000 2.091 286 R HA -0.145 4.195 4.340 0.000 0.000 0.238 286 R C 2.588 178.834 176.300 -0.090 0.000 1.136 286 R CA 1.432 57.477 56.100 -0.092 0.000 0.959 286 R CB -0.420 29.834 30.300 -0.077 0.000 0.856 286 R HN 0.263 nan 8.270 nan 0.000 0.437 287 L N 0.386 121.518 121.223 -0.152 0.000 2.156 287 L HA -0.019 4.321 4.340 0.000 0.000 0.208 287 L C 2.270 179.109 176.870 -0.052 0.000 1.095 287 L CA 1.383 56.189 54.840 -0.055 0.000 0.770 287 L CB -0.368 41.727 42.059 0.060 0.000 0.914 287 L HN 0.123 nan 8.230 nan 0.000 0.439 288 A N -0.555 122.196 122.820 -0.116 0.000 1.883 288 A HA -0.153 4.167 4.320 0.000 0.000 0.217 288 A C 2.326 179.858 177.584 -0.087 0.000 1.186 288 A CA 1.757 53.692 52.037 -0.170 0.000 0.624 288 A CB -1.536 17.239 19.000 -0.374 0.000 0.822 288 A HN 0.481 nan 8.150 nan 0.000 0.444 289 G N -1.094 107.692 108.800 -0.023 0.000 2.408 289 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 289 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 289 G C 1.730 176.656 174.900 0.044 0.000 1.150 289 G CA 0.921 46.075 45.100 0.089 0.000 0.776 289 G HN 0.536 nan 8.290 nan 0.000 0.542 290 R N 0.026 120.534 120.500 0.013 0.000 2.073 290 R HA 0.044 4.384 4.340 0.000 0.000 0.234 290 R C 2.533 178.838 176.300 0.009 0.000 1.134 290 R CA 1.096 57.204 56.100 0.014 0.000 0.952 290 R CB -0.338 29.971 30.300 0.013 0.000 0.850 290 R HN 0.397 nan 8.270 nan 0.000 0.433 291 I N 1.003 121.570 120.570 -0.006 0.000 2.208 291 I HA -0.300 3.870 4.170 0.000 0.000 0.245 291 I C 1.873 177.987 176.117 -0.006 0.000 1.097 291 I CA 1.272 62.560 61.300 -0.020 0.000 1.363 291 I CB -0.070 37.895 38.000 -0.058 0.000 1.051 291 I HN 0.234 nan 8.210 nan 0.000 0.413 292 L N 0.206 121.438 121.223 0.014 0.000 2.554 292 L HA 0.116 4.456 4.340 0.000 0.000 0.226 292 L C 1.473 178.368 176.870 0.042 0.000 1.137 292 L CA -0.278 54.587 54.840 0.041 0.000 0.863 292 L CB -0.888 41.224 42.059 0.088 0.000 0.985 292 L HN 0.181 nan 8.230 nan 0.000 0.451 293 G N 0.000 108.820 108.800 0.033 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 293 G CA 0.000 45.117 45.100 0.028 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925