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 3ke5_1_C DATA FIRST_RESID 3 DATA SEQUENCE LYTKTGDKGT TSVIGGRVDK DDIRVEAYGT IDEANSHIGY AMTKLQGGAF DATA SEQUENCE IDIYNELENI QHELFDCGGD LAIVEQKIPY KVTIVMVESL ERKIDLYIEE DATA SEQUENCE APPLERFILP GGSEAAATIH IARTVVRRAE RSIVSLQKEV KINEVVLKYV DATA SEQUENCE NRLSDYLFAI ARVINARLQV KDVEYNRSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.886 176.870 0.026 0.000 1.165 3 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 3 L CB 0.000 42.114 42.059 0.092 0.000 0.961 4 Y N 0.052 120.358 120.300 0.011 0.000 2.326 4 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 4 Y C 1.333 177.237 175.900 0.007 0.000 1.023 4 Y CA -0.023 58.083 58.100 0.009 0.000 1.143 4 Y CB 0.646 39.111 38.460 0.008 0.000 1.183 4 Y HN 0.127 nan 8.280 nan 0.000 0.485 5 T N -1.256 113.347 114.554 0.082 0.000 3.015 5 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 5 T C 0.765 175.513 174.700 0.080 0.000 1.057 5 T CA 0.328 62.446 62.100 0.030 0.000 1.066 5 T CB -0.299 68.574 68.868 0.009 0.000 0.959 5 T HN 0.821 nan 8.240 nan 0.000 0.488 6 K N 0.100 120.571 120.400 0.119 0.000 3.547 6 K HA -0.209 4.111 4.320 -0.000 0.000 0.309 6 K C 1.333 177.964 176.600 0.052 0.000 1.324 6 K CA 1.299 57.642 56.287 0.093 0.000 0.988 6 K CB -2.529 30.033 32.500 0.103 0.000 1.261 6 K HN 0.692 nan 8.250 nan 0.000 0.444 7 T N -2.802 111.776 114.554 0.040 0.000 3.035 7 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 7 T C 1.621 176.332 174.700 0.019 0.000 1.109 7 T CA 1.109 63.223 62.100 0.023 0.000 1.119 7 T CB 0.172 69.048 68.868 0.014 0.000 0.900 7 T HN 0.386 nan 8.240 nan 0.000 0.503 8 G N 0.416 109.231 108.800 0.025 0.000 3.233 8 G HA2 0.152 4.112 3.960 -0.000 0.000 0.234 8 G HA3 0.152 4.112 3.960 -0.000 0.000 0.234 8 G C 0.771 175.682 174.900 0.018 0.000 1.137 8 G CA -0.219 44.892 45.100 0.018 0.000 0.763 8 G HN 0.317 nan 8.290 nan 0.000 0.549 9 D N 0.890 121.303 120.400 0.021 0.000 2.350 9 D HA -0.014 4.626 4.640 -0.000 0.000 0.216 9 D C 1.910 178.217 176.300 0.010 0.000 0.968 9 D CA 0.794 54.804 54.000 0.016 0.000 0.894 9 D CB 0.283 41.094 40.800 0.019 0.000 0.909 9 D HN 0.337 nan 8.370 nan 0.000 0.520 10 K N -1.155 119.251 120.400 0.009 0.000 2.358 10 K HA 0.278 4.598 4.320 -0.000 0.000 0.197 10 K C 1.111 177.714 176.600 0.005 0.000 1.025 10 K CA 0.358 56.649 56.287 0.006 0.000 1.104 10 K CB 1.378 33.881 32.500 0.006 0.000 0.855 10 K HN 0.068 nan 8.250 nan 0.000 0.531 11 G N 1.471 110.275 108.800 0.006 0.000 2.211 11 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.201 11 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.201 11 G C 0.302 175.204 174.900 0.002 0.000 0.997 11 G CA 0.156 45.258 45.100 0.004 0.000 0.652 11 G HN 0.353 nan 8.290 nan 0.000 0.500 12 T N -1.712 112.843 114.554 0.001 0.000 2.952 12 T HA 0.787 5.137 4.350 -0.000 0.000 0.286 12 T C -0.243 174.453 174.700 -0.007 0.000 1.024 12 T CA 0.342 62.440 62.100 -0.004 0.000 1.029 12 T CB 2.949 71.814 68.868 -0.005 0.000 1.094 12 T HN 0.940 nan 8.240 nan 0.000 0.515 13 T N -0.447 114.098 114.554 -0.016 0.000 2.762 13 T HA 0.574 4.923 4.350 -0.000 0.000 0.301 13 T C -1.130 173.546 174.700 -0.039 0.000 1.299 13 T CA -0.633 61.452 62.100 -0.024 0.000 1.005 13 T CB 1.721 70.572 68.868 -0.030 0.000 1.377 13 T HN 0.902 nan 8.240 nan 0.000 0.504 14 S N 0.964 116.635 115.700 -0.049 0.000 2.541 14 S HA 0.786 5.256 4.470 -0.000 0.000 0.283 14 S C -0.758 173.783 174.600 -0.098 0.000 1.196 14 S CA -0.393 57.772 58.200 -0.058 0.000 1.062 14 S CB 0.549 63.723 63.200 -0.043 0.000 1.009 14 S HN 0.587 nan 8.310 nan 0.000 0.502 15 V N 4.148 124.007 119.914 -0.092 0.000 3.141 15 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 15 V C -0.552 175.494 176.094 -0.081 0.000 1.157 15 V CA -1.081 61.145 62.300 -0.123 0.000 1.041 15 V CB 2.042 33.797 31.823 -0.114 0.000 1.071 15 V HN 0.798 nan 8.190 nan 0.000 0.441 16 I N 3.047 123.571 120.570 -0.077 0.000 2.671 16 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 16 I C 1.365 177.463 176.117 -0.032 0.000 1.148 16 I CA 1.606 62.880 61.300 -0.042 0.000 1.386 16 I CB -0.641 37.344 38.000 -0.025 0.000 1.406 16 I HN 1.037 nan 8.210 nan 0.000 0.540 17 G N 4.218 113.001 108.800 -0.028 0.000 2.131 17 G HA2 0.012 3.972 3.960 -0.000 0.000 0.223 17 G HA3 0.012 3.972 3.960 -0.000 0.000 0.223 17 G C 0.392 175.278 174.900 -0.023 0.000 0.990 17 G CA 0.037 45.123 45.100 -0.024 0.000 0.671 17 G HN 1.404 nan 8.290 nan 0.000 0.521 18 G N -1.619 107.164 108.800 -0.027 0.000 2.356 18 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 18 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 18 G C -1.021 173.860 174.900 -0.031 0.000 1.331 18 G CA -0.372 44.713 45.100 -0.025 0.000 0.905 18 G HN 0.622 nan 8.290 nan 0.000 0.587 19 R N -0.942 119.543 120.500 -0.025 0.000 2.711 19 R HA 0.808 5.148 4.340 -0.000 0.000 0.284 19 R C -0.137 176.149 176.300 -0.023 0.000 0.968 19 R CA -0.753 55.331 56.100 -0.027 0.000 0.924 19 R CB 2.304 32.592 30.300 -0.020 0.000 1.162 19 R HN 1.081 nan 8.270 nan 0.000 0.465 20 V N -2.062 117.836 119.914 -0.026 0.000 3.182 20 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 20 V C -0.994 175.090 176.094 -0.016 0.000 1.240 20 V CA -1.285 61.003 62.300 -0.019 0.000 1.063 20 V CB 2.156 33.967 31.823 -0.021 0.000 1.076 20 V HN 0.512 nan 8.190 nan 0.000 0.446 21 D N 0.895 121.289 120.400 -0.009 0.000 2.382 21 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 21 D C 0.861 177.159 176.300 -0.004 0.000 1.120 21 D CA -0.028 53.968 54.000 -0.005 0.000 0.890 21 D CB 1.360 42.159 40.800 -0.001 0.000 1.201 21 D HN 0.623 nan 8.370 nan 0.000 0.433 22 K N 0.784 121.183 120.400 -0.001 0.000 2.442 22 K HA -0.114 4.205 4.320 -0.000 0.000 0.198 22 K C 0.642 177.249 176.600 0.011 0.000 1.044 22 K CA 0.869 57.159 56.287 0.004 0.000 0.948 22 K CB 0.135 32.640 32.500 0.008 0.000 0.762 22 K HN 0.455 nan 8.250 nan 0.000 0.472 23 D N -0.079 120.327 120.400 0.009 0.000 2.368 23 D HA -0.061 4.579 4.640 -0.000 0.000 0.218 23 D C 0.038 176.345 176.300 0.012 0.000 1.112 23 D CA -0.114 53.893 54.000 0.012 0.000 0.834 23 D CB -0.171 40.635 40.800 0.010 0.000 0.953 23 D HN -0.046 nan 8.370 nan 0.000 0.505 24 D N 1.070 121.476 120.400 0.009 0.000 2.425 24 D HA -0.082 4.558 4.640 -0.000 0.000 0.247 24 D C 1.328 177.637 176.300 0.015 0.000 1.147 24 D CA -0.401 53.604 54.000 0.008 0.000 0.879 24 D CB 1.115 41.916 40.800 0.001 0.000 1.179 24 D HN -0.048 nan 8.370 nan 0.000 0.456 25 I N 5.005 125.585 120.570 0.016 0.000 2.399 25 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 25 I C 2.294 178.428 176.117 0.029 0.000 1.146 25 I CA 1.379 62.692 61.300 0.021 0.000 1.412 25 I CB -0.287 37.723 38.000 0.017 0.000 1.076 25 I HN 0.482 nan 8.210 nan 0.000 0.432 26 R N -0.353 120.163 120.500 0.026 0.000 2.075 26 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 26 R C 2.079 178.413 176.300 0.057 0.000 1.126 26 R CA 1.828 57.948 56.100 0.033 0.000 0.963 26 R CB -0.134 30.174 30.300 0.014 0.000 0.858 26 R HN 0.352 nan 8.270 nan 0.000 0.435 27 V N 0.702 120.640 119.914 0.041 0.000 2.719 27 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 27 V C 2.064 178.226 176.094 0.114 0.000 1.065 27 V CA 1.633 63.974 62.300 0.068 0.000 1.086 27 V CB -0.199 31.637 31.823 0.021 0.000 0.700 27 V HN 0.329 nan 8.190 nan 0.000 0.467 28 E N 1.270 121.513 120.200 0.071 0.000 2.072 28 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 28 E C 2.172 178.807 176.600 0.057 0.000 0.985 28 E CA 1.594 58.028 56.400 0.056 0.000 0.801 28 E CB -0.428 29.293 29.700 0.035 0.000 0.750 28 E HN 0.470 nan 8.360 nan 0.000 0.452 29 A N -0.118 122.739 122.820 0.062 0.000 1.858 29 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 29 A C 2.283 179.897 177.584 0.050 0.000 1.190 29 A CA 1.695 53.760 52.037 0.048 0.000 0.617 29 A CB -1.240 17.788 19.000 0.048 0.000 0.827 29 A HN 0.550 nan 8.150 nan 0.000 0.443 30 Y N 0.817 121.098 120.300 -0.031 0.000 2.165 30 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 30 Y C 2.403 178.270 175.900 -0.054 0.000 1.155 30 Y CA 1.706 59.774 58.100 -0.054 0.000 1.164 30 Y CB -0.647 37.777 38.460 -0.060 0.000 0.978 30 Y HN 0.224 nan 8.280 nan 0.000 0.513 31 G N -1.461 107.370 108.800 0.053 0.000 2.408 31 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 31 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 31 G C 1.595 176.449 174.900 -0.076 0.000 1.150 31 G CA 1.275 46.363 45.100 -0.020 0.000 0.776 31 G HN 0.421 nan 8.290 nan 0.000 0.542 32 T N 1.529 116.057 114.554 -0.042 0.000 2.951 32 T HA 0.028 4.378 4.350 -0.000 0.000 0.268 32 T C 2.299 176.965 174.700 -0.057 0.000 1.073 32 T CA 0.284 62.366 62.100 -0.031 0.000 1.134 32 T CB 0.024 68.887 68.868 -0.008 0.000 0.884 32 T HN 0.073 nan 8.240 nan 0.000 0.479 33 I N 1.837 122.339 120.570 -0.114 0.000 2.252 33 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 33 I C 2.427 178.450 176.117 -0.155 0.000 1.102 33 I CA 1.356 62.580 61.300 -0.126 0.000 1.385 33 I CB -0.976 36.916 38.000 -0.180 0.000 1.064 33 I HN 0.224 nan 8.210 nan 0.000 0.414 34 D N 0.866 121.109 120.400 -0.261 0.000 2.117 34 D HA -0.252 4.388 4.640 -0.000 0.000 0.197 34 D C 2.146 178.398 176.300 -0.081 0.000 0.987 34 D CA 1.452 55.318 54.000 -0.224 0.000 0.829 34 D CB 0.029 40.648 40.800 -0.300 0.000 0.961 34 D HN 0.362 nan 8.370 nan 0.000 0.460 35 E N -0.479 119.696 120.200 -0.041 0.000 2.058 35 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 35 E C 2.003 178.683 176.600 0.132 0.000 0.997 35 E CA 1.157 57.584 56.400 0.045 0.000 0.801 35 E CB -0.205 29.532 29.700 0.061 0.000 0.746 35 E HN 0.304 nan 8.360 nan 0.000 0.450 36 A N 1.063 123.931 122.820 0.080 0.000 1.902 36 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 36 A C 1.972 179.617 177.584 0.101 0.000 1.181 36 A CA 1.792 53.886 52.037 0.095 0.000 0.623 36 A CB -0.932 18.088 19.000 0.034 0.000 0.818 36 A HN 0.443 nan 8.150 nan 0.000 0.443 37 N N -0.600 118.127 118.700 0.045 0.000 2.223 37 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 37 N C 1.786 177.321 175.510 0.042 0.000 1.016 37 N CA 1.171 54.243 53.050 0.036 0.000 0.863 37 N CB -0.020 38.471 38.487 0.007 0.000 0.983 37 N HN 0.430 nan 8.380 nan 0.000 0.429 38 S N -0.448 115.272 115.700 0.033 0.000 2.368 38 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 38 S C 1.531 176.126 174.600 -0.008 0.000 1.029 38 S CA 0.626 58.819 58.200 -0.011 0.000 0.988 38 S CB -0.369 62.789 63.200 -0.069 0.000 0.838 38 S HN 0.461 nan 8.310 nan 0.000 0.462 39 H N 0.754 119.848 119.070 0.041 0.000 2.387 39 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 39 H C 2.097 177.483 175.328 0.096 0.000 1.090 39 H CA 1.196 57.293 56.048 0.083 0.000 1.332 39 H CB -0.239 29.558 29.762 0.058 0.000 1.386 39 H HN 0.355 nan 8.280 nan 0.000 0.516 40 I N 0.128 120.792 120.570 0.158 0.000 2.315 40 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 40 I C 2.767 178.904 176.117 0.033 0.000 1.117 40 I CA 0.985 62.331 61.300 0.076 0.000 1.404 40 I CB -0.401 37.626 38.000 0.045 0.000 1.071 40 I HN 0.222 nan 8.210 nan 0.000 0.419 41 G N 0.093 108.918 108.800 0.043 0.000 2.418 41 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 41 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 41 G C 1.589 176.531 174.900 0.070 0.000 1.158 41 G CA 0.636 45.752 45.100 0.027 0.000 0.771 41 G HN 0.330 nan 8.290 nan 0.000 0.545 42 Y N 2.011 122.291 120.300 -0.032 0.000 2.133 42 Y HA 0.085 4.635 4.550 0.000 0.000 0.287 42 Y C 2.922 178.817 175.900 -0.009 0.000 1.134 42 Y CA 1.146 59.230 58.100 -0.027 0.000 1.133 42 Y CB -0.680 37.749 38.460 -0.052 0.000 0.987 42 Y HN 0.238 nan 8.280 nan 0.000 0.502 43 A N 0.454 123.225 122.820 -0.081 0.000 1.948 43 A HA -0.271 4.048 4.320 -0.000 0.000 0.220 43 A C 2.335 179.815 177.584 -0.173 0.000 1.177 43 A CA 2.260 54.191 52.037 -0.178 0.000 0.636 43 A CB -0.929 18.036 19.000 -0.057 0.000 0.815 43 A HN 0.618 nan 8.150 nan 0.000 0.449 44 M N -0.136 119.402 119.600 -0.105 0.000 2.202 44 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 44 M C 2.194 178.539 176.300 0.075 0.000 1.063 44 M CA 1.844 57.111 55.300 -0.056 0.000 1.097 44 M CB -0.616 31.880 32.600 -0.174 0.000 1.382 44 M HN 0.694 nan 8.290 nan 0.000 0.413 45 T N -2.024 112.512 114.554 -0.030 0.000 3.155 45 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 45 T C 1.314 175.960 174.700 -0.090 0.000 1.160 45 T CA 0.795 62.880 62.100 -0.025 0.000 1.075 45 T CB -0.222 68.609 68.868 -0.061 0.000 0.921 45 T HN 0.425 nan 8.240 nan 0.000 0.533 46 K N 0.048 120.357 120.400 -0.152 0.000 2.374 46 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 46 K C 0.187 176.667 176.600 -0.200 0.000 1.040 46 K CA -0.225 55.951 56.287 -0.185 0.000 1.085 46 K CB 0.648 32.992 32.500 -0.261 0.000 0.873 46 K HN 0.242 nan 8.250 nan 0.000 0.539 47 L N 1.400 122.557 121.223 -0.110 0.000 3.218 47 L HA 0.212 4.552 4.340 -0.000 0.000 0.279 47 L C 0.818 177.767 176.870 0.132 0.000 1.287 47 L CA 0.604 55.371 54.840 -0.121 0.000 1.024 47 L CB 0.334 42.328 42.059 -0.108 0.000 1.409 47 L HN 0.144 nan 8.230 nan 0.000 0.580 48 Q N -0.074 119.735 119.800 0.015 0.000 2.432 48 Q HA 0.100 4.440 4.340 -0.000 0.000 0.205 48 Q C 1.315 177.260 176.000 -0.092 0.000 0.945 48 Q CA 0.184 55.875 55.803 -0.186 0.000 0.924 48 Q CB 0.639 29.277 28.738 -0.168 0.000 1.016 48 Q HN 0.520 nan 8.270 nan 0.000 0.503 49 G N -0.338 108.512 108.800 0.082 0.000 2.594 49 G HA2 0.208 4.168 3.960 -0.000 0.000 0.243 49 G HA3 0.208 4.168 3.960 -0.000 0.000 0.243 49 G C 0.908 175.852 174.900 0.074 0.000 1.229 49 G CA -0.020 45.141 45.100 0.101 0.000 0.843 49 G HN 0.239 nan 8.290 nan 0.000 0.578 50 G N 0.434 109.238 108.800 0.006 0.000 2.450 50 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.220 50 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.220 50 G C 1.873 176.731 174.900 -0.070 0.000 1.130 50 G CA 1.527 46.611 45.100 -0.026 0.000 0.760 50 G HN 1.011 nan 8.290 nan 0.000 0.557 51 A N -0.368 122.357 122.820 -0.158 0.000 2.178 51 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 51 A C 1.385 178.572 177.584 -0.663 0.000 1.157 51 A CA 0.661 52.440 52.037 -0.430 0.000 0.689 51 A CB -0.325 18.310 19.000 -0.608 0.000 0.787 51 A HN 0.371 nan 8.150 nan 0.000 0.465 52 F N -2.128 117.834 119.950 0.020 0.000 2.735 52 F HA 0.279 4.806 4.527 0.000 0.000 0.308 52 F C 1.180 177.038 175.800 0.097 0.000 1.112 52 F CA -0.643 57.388 58.000 0.052 0.000 1.235 52 F CB 0.238 39.268 39.000 0.050 0.000 1.027 52 F HN -0.009 nan 8.300 nan 0.000 0.528 53 I N 1.467 122.135 120.570 0.164 0.000 2.194 53 I HA -0.334 3.836 4.170 -0.000 0.000 0.246 53 I C 2.427 178.672 176.117 0.213 0.000 1.093 53 I CA 1.623 63.016 61.300 0.155 0.000 1.355 53 I CB -0.667 37.376 38.000 0.072 0.000 1.046 53 I HN 0.227 nan 8.210 nan 0.000 0.413 54 D N 0.581 121.095 120.400 0.190 0.000 2.087 54 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 54 D C 2.172 178.645 176.300 0.288 0.000 0.993 54 D CA 1.802 55.934 54.000 0.221 0.000 0.828 54 D CB -1.051 39.880 40.800 0.219 0.000 0.968 54 D HN 0.399 nan 8.370 nan 0.000 0.448 55 I N -0.680 120.073 120.570 0.305 0.000 2.286 55 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 55 I C 2.525 178.790 176.117 0.247 0.000 1.115 55 I CA 1.052 62.510 61.300 0.262 0.000 1.392 55 I CB -0.338 37.756 38.000 0.156 0.000 1.065 55 I HN -0.038 nan 8.210 nan 0.000 0.418 56 Y N 2.108 122.500 120.300 0.153 0.000 2.200 56 Y HA -0.242 4.308 4.550 -0.000 0.000 0.290 56 Y C 2.416 178.379 175.900 0.106 0.000 1.137 56 Y CA 1.663 59.829 58.100 0.109 0.000 1.163 56 Y CB -0.248 38.273 38.460 0.101 0.000 0.988 56 Y HN 0.179 nan 8.280 nan 0.000 0.518 57 N N 0.537 119.433 118.700 0.327 0.000 2.188 57 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 57 N C 1.587 177.166 175.510 0.115 0.000 1.018 57 N CA 1.734 54.915 53.050 0.219 0.000 0.858 57 N CB -0.309 38.295 38.487 0.195 0.000 0.989 57 N HN 0.587 nan 8.380 nan 0.000 0.426 58 E N 0.189 120.472 120.200 0.138 0.000 2.106 58 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 58 E C 1.534 178.150 176.600 0.027 0.000 0.984 58 E CA 0.471 56.932 56.400 0.103 0.000 0.806 58 E CB 0.019 29.846 29.700 0.211 0.000 0.750 58 E HN 0.099 nan 8.360 nan 0.000 0.458 59 L N 1.487 122.717 121.223 0.010 0.000 2.093 59 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 59 L C 1.990 178.807 176.870 -0.088 0.000 1.085 59 L CA 1.623 56.428 54.840 -0.058 0.000 0.755 59 L CB -0.576 41.406 42.059 -0.129 0.000 0.904 59 L HN 0.099 nan 8.230 nan 0.000 0.435 60 E N -0.814 119.316 120.200 -0.116 0.000 2.058 60 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 60 E C 1.874 178.568 176.600 0.156 0.000 0.997 60 E CA 1.435 57.822 56.400 -0.022 0.000 0.801 60 E CB -0.209 29.514 29.700 0.038 0.000 0.746 60 E HN 0.477 nan 8.360 nan 0.000 0.450 61 N N 1.133 119.902 118.700 0.115 0.000 2.120 61 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 61 N C 1.714 177.304 175.510 0.133 0.000 1.024 61 N CA 0.952 54.078 53.050 0.127 0.000 0.852 61 N CB -0.100 38.412 38.487 0.042 0.000 1.003 61 N HN 0.088 nan 8.380 nan 0.000 0.424 62 I N 0.335 120.945 120.570 0.066 0.000 2.361 62 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 62 I C 2.182 178.353 176.117 0.089 0.000 1.133 62 I CA 0.979 62.325 61.300 0.076 0.000 1.413 62 I CB -0.306 37.686 38.000 -0.013 0.000 1.073 62 I HN 0.359 nan 8.210 nan 0.000 0.424 63 Q N -0.256 119.572 119.800 0.046 0.000 2.124 63 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 63 Q C 2.149 178.136 176.000 -0.021 0.000 0.977 63 Q CA 1.161 56.957 55.803 -0.010 0.000 0.850 63 Q CB -0.128 28.549 28.738 -0.100 0.000 0.901 63 Q HN 0.657 nan 8.270 nan 0.000 0.429 64 H N 0.574 119.659 119.070 0.025 0.000 2.357 64 H HA -0.059 4.497 4.556 0.000 0.000 0.301 64 H C 1.856 177.211 175.328 0.046 0.000 1.082 64 H CA 1.193 57.251 56.048 0.018 0.000 1.342 64 H CB 0.250 29.995 29.762 -0.028 0.000 1.389 64 H HN 0.388 nan 8.280 nan 0.000 0.511 65 E N 0.376 120.644 120.200 0.113 0.000 2.077 65 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 65 E C 2.200 178.749 176.600 -0.085 0.000 0.989 65 E CA 0.420 56.778 56.400 -0.070 0.000 0.800 65 E CB 0.026 29.608 29.700 -0.196 0.000 0.746 65 E HN 0.100 nan 8.360 nan 0.000 0.452 66 L N 0.200 121.450 121.223 0.046 0.000 2.093 66 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 66 L C 2.058 178.948 176.870 0.034 0.000 1.085 66 L CA 1.414 56.294 54.840 0.066 0.000 0.755 66 L CB -0.609 41.506 42.059 0.094 0.000 0.904 66 L HN 0.089 nan 8.230 nan 0.000 0.435 67 F N 0.409 120.322 119.950 -0.061 0.000 2.171 67 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 67 F C 2.170 177.958 175.800 -0.020 0.000 1.090 67 F CA 1.564 59.529 58.000 -0.058 0.000 1.293 67 F CB -0.171 38.790 39.000 -0.065 0.000 1.013 67 F HN 0.190 nan 8.300 nan 0.000 0.486 68 D N -0.551 119.983 120.400 0.223 0.000 2.178 68 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 68 D C 2.515 178.829 176.300 0.022 0.000 0.974 68 D CA 1.251 55.333 54.000 0.137 0.000 0.841 68 D CB -0.825 40.015 40.800 0.067 0.000 0.953 68 D HN 0.320 nan 8.370 nan 0.000 0.478 69 C N 0.763 120.035 119.300 -0.046 0.000 2.429 69 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 69 C C 2.800 177.772 174.990 -0.029 0.000 1.262 69 C CA 1.031 60.015 59.018 -0.057 0.000 1.733 69 C CB -1.168 26.546 27.740 -0.044 0.000 2.010 69 C HN 0.448 nan 8.230 nan 0.000 0.483 70 G N 0.394 109.141 108.800 -0.088 0.000 2.446 70 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.217 70 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.217 70 G C 1.817 176.814 174.900 0.162 0.000 1.168 70 G CA 1.192 46.249 45.100 -0.072 0.000 0.771 70 G HN 0.573 nan 8.290 nan 0.000 0.551 71 G N 0.621 109.463 108.800 0.071 0.000 2.422 71 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 71 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 71 G C 1.464 176.441 174.900 0.129 0.000 1.146 71 G CA 1.299 46.467 45.100 0.113 0.000 0.769 71 G HN 0.340 nan 8.290 nan 0.000 0.547 72 D N -0.073 120.404 120.400 0.128 0.000 2.178 72 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 72 D C 2.355 178.744 176.300 0.148 0.000 0.974 72 D CA 0.330 54.440 54.000 0.184 0.000 0.841 72 D CB -0.021 40.803 40.800 0.040 0.000 0.953 72 D HN 0.134 nan 8.370 nan 0.000 0.478 73 L N 0.243 121.521 121.223 0.093 0.000 2.162 73 L HA 0.163 4.503 4.340 -0.000 0.000 0.205 73 L C 1.536 178.458 176.870 0.086 0.000 1.086 73 L CA 0.560 55.450 54.840 0.083 0.000 0.778 73 L CB -1.068 41.039 42.059 0.080 0.000 0.928 73 L HN -0.117 nan 8.230 nan 0.000 0.446 74 A N -0.124 122.741 122.820 0.075 0.000 3.117 74 A HA 0.357 4.677 4.320 -0.000 0.000 0.255 74 A C 0.406 177.975 177.584 -0.025 0.000 1.583 74 A CA -0.029 51.983 52.037 -0.042 0.000 1.234 74 A CB -1.199 17.637 19.000 -0.273 0.000 1.076 74 A HN 0.229 nan 8.150 nan 0.000 0.653 75 I N 0.868 121.460 120.570 0.036 0.000 2.595 75 I HA 0.103 4.273 4.170 -0.000 0.000 0.275 75 I C 0.938 177.072 176.117 0.028 0.000 1.092 75 I CA -0.387 60.935 61.300 0.036 0.000 1.145 75 I CB 1.481 39.531 38.000 0.084 0.000 1.276 75 I HN 0.132 nan 8.210 nan 0.000 0.497 76 V N 3.570 123.484 119.914 0.001 0.000 2.223 76 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 76 V C 1.047 177.141 176.094 -0.001 0.000 1.045 76 V CA 1.568 63.868 62.300 0.001 0.000 1.000 76 V CB -0.341 31.475 31.823 -0.012 0.000 0.635 76 V HN 0.627 nan 8.190 nan 0.000 0.445 77 E N 1.028 121.220 120.200 -0.013 0.000 2.081 77 E HA 0.191 4.541 4.350 -0.000 0.000 0.281 77 E C -0.450 176.128 176.600 -0.037 0.000 0.986 77 E CA -0.374 56.013 56.400 -0.021 0.000 0.796 77 E CB 0.737 30.424 29.700 -0.021 0.000 1.085 77 E HN 0.331 nan 8.360 nan 0.000 0.398 78 Q N 3.009 122.776 119.800 -0.056 0.000 2.364 78 Q HA -0.072 4.268 4.340 -0.000 0.000 0.263 78 Q C 0.218 176.165 176.000 -0.088 0.000 1.276 78 Q CA 0.785 56.523 55.803 -0.108 0.000 0.923 78 Q CB 0.051 28.695 28.738 -0.156 0.000 1.477 78 Q HN 0.418 nan 8.270 nan 0.000 0.484 79 K N 1.334 121.692 120.400 -0.070 0.000 2.374 79 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 79 K C 0.075 176.642 176.600 -0.056 0.000 1.023 79 K CA 0.350 56.606 56.287 -0.052 0.000 1.103 79 K CB 0.456 32.936 32.500 -0.033 0.000 0.848 79 K HN 0.340 nan 8.250 nan 0.000 0.528 80 I N -2.534 117.987 120.570 -0.083 0.000 2.908 80 I HA 0.332 4.502 4.170 -0.000 0.000 0.300 80 I C -3.084 172.947 176.117 -0.144 0.000 1.385 80 I CA -3.245 58.008 61.300 -0.078 0.000 1.004 80 I CB 0.545 38.525 38.000 -0.033 0.000 1.309 80 I HN -0.270 nan 8.210 nan 0.000 0.449 81 P HA 0.217 nan 4.420 nan 0.000 0.271 81 P C -1.136 176.099 177.300 -0.108 0.000 1.244 81 P CA 0.130 63.137 63.100 -0.154 0.000 0.793 81 P CB 0.142 31.808 31.700 -0.057 0.000 0.984 82 Y N 0.157 120.461 120.300 0.006 0.000 2.326 82 Y HA 0.139 4.688 4.550 -0.000 0.000 0.333 82 Y C 1.797 177.699 175.900 0.003 0.000 1.240 82 Y CA 0.352 58.455 58.100 0.006 0.000 1.365 82 Y CB 0.498 38.960 38.460 0.003 0.000 1.289 82 Y HN 0.312 nan 8.280 nan 0.000 0.548 83 K N 0.573 121.086 120.400 0.188 0.000 2.313 83 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 83 K C -0.323 176.296 176.600 0.033 0.000 1.061 83 K CA 0.263 56.603 56.287 0.089 0.000 0.980 83 K CB 0.346 32.894 32.500 0.080 0.000 0.888 83 K HN 0.266 nan 8.250 nan 0.000 0.502 84 V N 3.562 123.475 119.914 -0.001 0.000 2.470 84 V HA 0.029 4.149 4.120 -0.000 0.000 0.276 84 V C 0.386 176.453 176.094 -0.044 0.000 1.040 84 V CA -0.038 62.209 62.300 -0.089 0.000 1.008 84 V CB 0.567 32.290 31.823 -0.166 0.000 0.990 84 V HN 0.351 nan 8.190 nan 0.000 0.477 85 T N 1.829 116.360 114.554 -0.038 0.000 2.932 85 T HA 0.504 4.854 4.350 -0.000 0.000 0.289 85 T C 0.852 175.561 174.700 0.016 0.000 1.039 85 T CA -0.669 61.431 62.100 0.001 0.000 1.024 85 T CB 1.741 70.616 68.868 0.012 0.000 1.090 85 T HN 0.262 nan 8.240 nan 0.000 0.496 86 I N 1.807 122.394 120.570 0.029 0.000 2.423 86 I HA -0.124 4.046 4.170 -0.000 0.000 0.254 86 I C 2.117 178.263 176.117 0.049 0.000 1.151 86 I CA 1.317 62.643 61.300 0.043 0.000 1.421 86 I CB -0.402 37.619 38.000 0.034 0.000 1.079 86 I HN 0.657 nan 8.210 nan 0.000 0.431 87 V N 0.352 120.288 119.914 0.037 0.000 2.392 87 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 87 V C 2.426 178.551 176.094 0.051 0.000 1.059 87 V CA 2.425 64.746 62.300 0.035 0.000 1.051 87 V CB -0.737 31.099 31.823 0.023 0.000 0.658 87 V HN 0.438 nan 8.190 nan 0.000 0.455 88 M N -0.838 118.798 119.600 0.059 0.000 2.319 88 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 88 M C 2.060 178.489 176.300 0.215 0.000 1.068 88 M CA 1.193 56.555 55.300 0.103 0.000 1.118 88 M CB -0.412 32.197 32.600 0.014 0.000 1.395 88 M HN 0.218 nan 8.290 nan 0.000 0.435 89 V N 0.254 120.287 119.914 0.199 0.000 2.323 89 V HA -0.206 3.913 4.120 -0.000 0.000 0.244 89 V C 1.986 178.130 176.094 0.084 0.000 1.041 89 V CA 1.823 64.225 62.300 0.169 0.000 1.025 89 V CB -0.725 31.174 31.823 0.127 0.000 0.656 89 V HN 0.441 nan 8.190 nan 0.000 0.451 90 E N 0.223 120.464 120.200 0.068 0.000 2.160 90 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 90 E C 2.391 179.020 176.600 0.047 0.000 0.991 90 E CA 1.505 57.934 56.400 0.047 0.000 0.810 90 E CB -0.253 29.470 29.700 0.038 0.000 0.742 90 E HN 0.530 nan 8.360 nan 0.000 0.466 91 S N 0.236 115.969 115.700 0.056 0.000 2.368 91 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 91 S C 1.878 176.511 174.600 0.055 0.000 1.030 91 S CA 0.689 58.919 58.200 0.051 0.000 0.999 91 S CB -0.064 63.168 63.200 0.053 0.000 0.844 91 S HN 0.100 nan 8.310 nan 0.000 0.459 92 L N 1.816 123.067 121.223 0.047 0.000 2.046 92 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 92 L C 2.420 179.352 176.870 0.103 0.000 1.077 92 L CA 1.864 56.724 54.840 0.033 0.000 0.747 92 L CB -1.076 40.943 42.059 -0.066 0.000 0.896 92 L HN 0.389 nan 8.230 nan 0.000 0.432 93 E N -1.083 119.157 120.200 0.065 0.000 2.051 93 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 93 E C 2.295 178.931 176.600 0.059 0.000 0.991 93 E CA 1.165 57.602 56.400 0.061 0.000 0.799 93 E CB -0.094 29.629 29.700 0.038 0.000 0.748 93 E HN 0.406 nan 8.360 nan 0.000 0.449 94 R N 0.785 121.313 120.500 0.046 0.000 2.096 94 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 94 R C 2.221 178.526 176.300 0.008 0.000 1.127 94 R CA 1.270 57.383 56.100 0.021 0.000 0.968 94 R CB -0.151 30.157 30.300 0.014 0.000 0.861 94 R HN 0.080 nan 8.270 nan 0.000 0.440 95 K N 0.452 120.889 120.400 0.061 0.000 2.103 95 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 95 K C 2.106 178.756 176.600 0.083 0.000 1.052 95 K CA 1.021 57.339 56.287 0.051 0.000 0.945 95 K CB -0.071 32.623 32.500 0.324 0.000 0.722 95 K HN 0.137 nan 8.250 nan 0.000 0.443 96 I N 1.834 122.527 120.570 0.205 0.000 2.208 96 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 96 I C 1.583 177.757 176.117 0.094 0.000 1.097 96 I CA 1.247 62.662 61.300 0.192 0.000 1.363 96 I CB -0.366 37.730 38.000 0.160 0.000 1.051 96 I HN 0.169 nan 8.210 nan 0.000 0.413 97 D N 0.701 121.124 120.400 0.039 0.000 2.144 97 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 97 D C 2.039 178.321 176.300 -0.031 0.000 0.984 97 D CA 1.110 55.115 54.000 0.008 0.000 0.834 97 D CB -0.293 40.506 40.800 -0.003 0.000 0.955 97 D HN 0.210 nan 8.370 nan 0.000 0.465 98 L N -0.046 121.108 121.223 -0.114 0.000 2.056 98 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 98 L C 1.977 178.731 176.870 -0.194 0.000 1.078 98 L CA 1.544 56.255 54.840 -0.214 0.000 0.749 98 L CB -0.620 41.206 42.059 -0.389 0.000 0.901 98 L HN -0.032 nan 8.230 nan 0.000 0.433 99 Y N -0.779 119.525 120.300 0.006 0.000 2.373 99 Y HA -0.039 4.511 4.550 0.000 0.000 0.293 99 Y C 2.385 178.278 175.900 -0.012 0.000 1.129 99 Y CA 0.870 58.958 58.100 -0.019 0.000 1.226 99 Y CB -0.555 37.863 38.460 -0.070 0.000 1.000 99 Y HN 0.156 nan 8.280 nan 0.000 0.549 100 I N -0.391 120.259 120.570 0.133 0.000 2.439 100 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 100 I C 2.310 178.462 176.117 0.060 0.000 1.139 100 I CA 1.319 62.675 61.300 0.093 0.000 1.438 100 I CB -0.068 37.977 38.000 0.076 0.000 1.085 100 I HN 0.093 nan 8.210 nan 0.000 0.427 101 E N 1.320 121.543 120.200 0.039 0.000 2.107 101 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 101 E C 1.980 178.596 176.600 0.028 0.000 0.982 101 E CA 1.348 57.760 56.400 0.020 0.000 0.809 101 E CB -0.014 29.684 29.700 -0.004 0.000 0.756 101 E HN 0.452 nan 8.360 nan 0.000 0.459 102 E N -0.122 120.107 120.200 0.048 0.000 2.046 102 E HA 0.002 4.351 4.350 -0.000 0.000 0.190 102 E C 0.370 177.000 176.600 0.051 0.000 0.982 102 E CA 0.599 57.034 56.400 0.058 0.000 0.800 102 E CB -0.179 29.588 29.700 0.111 0.000 0.756 102 E HN 0.253 nan 8.360 nan 0.000 0.449 103 A N 2.412 125.268 122.820 0.060 0.000 2.466 103 A HA 0.191 4.511 4.320 -0.000 0.000 0.238 103 A C -2.061 175.538 177.584 0.025 0.000 1.074 103 A CA -1.000 51.057 52.037 0.034 0.000 0.774 103 A CB -0.217 18.798 19.000 0.024 0.000 1.015 103 A HN 0.247 nan 8.150 nan 0.000 0.498 104 P HA 0.214 nan 4.420 nan 0.000 0.272 104 P C -2.591 174.720 177.300 0.018 0.000 1.240 104 P CA -1.074 62.035 63.100 0.014 0.000 0.791 104 P CB -0.575 31.131 31.700 0.010 0.000 0.978 105 P HA 0.041 nan 4.420 nan 0.000 0.265 105 P C -0.264 177.046 177.300 0.017 0.000 1.193 105 P CA -0.130 62.980 63.100 0.016 0.000 0.765 105 P CB 0.331 32.037 31.700 0.010 0.000 0.823 106 L N 3.805 125.040 121.223 0.020 0.000 2.433 106 L HA 0.055 4.395 4.340 -0.000 0.000 0.284 106 L C 1.341 178.207 176.870 -0.007 0.000 1.120 106 L CA 0.671 55.523 54.840 0.021 0.000 0.879 106 L CB -0.307 41.777 42.059 0.041 0.000 1.232 106 L HN 0.269 nan 8.230 nan 0.000 0.454 107 E N 4.017 124.220 120.200 0.005 0.000 2.140 107 E HA 0.125 4.475 4.350 -0.000 0.000 0.191 107 E C 0.400 177.004 176.600 0.006 0.000 0.973 107 E CA 0.700 57.103 56.400 0.005 0.000 0.829 107 E CB 0.333 30.046 29.700 0.022 0.000 0.781 107 E HN 0.603 nan 8.360 nan 0.000 0.466 108 R N -0.566 119.951 120.500 0.029 0.000 2.950 108 R HA 0.415 4.755 4.340 -0.000 0.000 0.253 108 R C -0.557 175.782 176.300 0.064 0.000 1.168 108 R CA -0.914 55.239 56.100 0.089 0.000 1.014 108 R CB 0.774 31.176 30.300 0.169 0.000 1.228 108 R HN -0.123 nan 8.270 nan 0.000 0.487 109 F N 1.468 121.472 119.950 0.089 0.000 2.484 109 F HA 0.168 4.695 4.527 -0.000 0.000 0.360 109 F C 0.797 176.678 175.800 0.135 0.000 1.101 109 F CA -0.074 57.984 58.000 0.096 0.000 1.251 109 F CB 0.432 39.451 39.000 0.032 0.000 1.132 109 F HN 0.045 nan 8.300 nan 0.000 0.570 110 I N 4.736 125.485 120.570 0.299 0.000 2.472 110 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 110 I C -0.108 176.103 176.117 0.156 0.000 1.016 110 I CA -0.501 60.919 61.300 0.199 0.000 1.348 110 I CB 0.997 39.105 38.000 0.179 0.000 1.417 110 I HN 0.249 nan 8.210 nan 0.000 0.521 111 L N 7.143 128.392 121.223 0.042 0.000 2.334 111 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 111 L C -2.128 174.604 176.870 -0.231 0.000 1.013 111 L CA -1.876 52.950 54.840 -0.022 0.000 0.816 111 L CB 1.630 43.692 42.059 0.005 0.000 1.278 111 L HN 0.300 nan 8.230 nan 0.000 0.431 112 P HA 0.369 nan 4.420 nan 0.000 0.271 112 P C -0.079 177.041 177.300 -0.301 0.000 1.220 112 P CA 0.335 63.065 63.100 -0.617 0.000 0.768 112 P CB 1.388 32.913 31.700 -0.292 0.000 0.848 113 G N 0.741 109.396 108.800 -0.241 0.000 2.357 113 G HA2 0.460 4.420 3.960 -0.000 0.000 0.289 113 G HA3 0.460 4.420 3.960 -0.000 0.000 0.289 113 G C -0.362 174.534 174.900 -0.008 0.000 1.302 113 G CA 0.592 45.658 45.100 -0.055 0.000 0.936 113 G HN 0.860 nan 8.290 nan 0.000 0.513 114 G N -1.031 107.767 108.800 -0.003 0.000 2.713 114 G HA2 0.426 4.386 3.960 -0.000 0.000 0.215 114 G HA3 0.426 4.386 3.960 -0.000 0.000 0.215 114 G C 0.772 175.675 174.900 0.005 0.000 1.265 114 G CA 0.948 46.049 45.100 0.003 0.000 1.204 114 G HN 2.562 nan 8.290 nan 0.000 0.545 115 S N 0.808 116.510 115.700 0.003 0.000 2.593 115 S HA 0.514 4.983 4.470 -0.000 0.000 0.269 115 S C 1.033 175.623 174.600 -0.016 0.000 1.334 115 S CA 0.848 59.043 58.200 -0.009 0.000 1.015 115 S CB 1.831 65.021 63.200 -0.017 0.000 0.912 115 S HN 0.693 nan 8.310 nan 0.000 0.541 116 E N 1.213 121.398 120.200 -0.026 0.000 2.058 116 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 116 E C 2.376 178.938 176.600 -0.063 0.000 0.997 116 E CA 1.335 57.719 56.400 -0.028 0.000 0.801 116 E CB -0.495 29.184 29.700 -0.035 0.000 0.746 116 E HN 0.826 nan 8.360 nan 0.000 0.450 117 A N 1.465 124.214 122.820 -0.119 0.000 1.883 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 117 A C 2.393 179.887 177.584 -0.149 0.000 1.186 117 A CA 1.897 53.821 52.037 -0.187 0.000 0.624 117 A CB -0.694 18.120 19.000 -0.311 0.000 0.822 117 A HN 0.310 nan 8.150 nan 0.000 0.444 118 A N -0.344 122.410 122.820 -0.111 0.000 1.930 118 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 118 A C 2.482 180.081 177.584 0.025 0.000 1.175 118 A CA 1.965 53.950 52.037 -0.085 0.000 0.627 118 A CB -0.939 18.038 19.000 -0.038 0.000 0.815 118 A HN 1.048 nan 8.150 nan 0.000 0.443 119 A N -0.055 122.803 122.820 0.063 0.000 1.902 119 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 119 A C 2.472 180.122 177.584 0.110 0.000 1.181 119 A CA 2.600 54.706 52.037 0.114 0.000 0.623 119 A CB -1.449 17.591 19.000 0.067 0.000 0.818 119 A HN 0.774 nan 8.150 nan 0.000 0.443 120 T N -1.750 112.843 114.554 0.066 0.000 2.788 120 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 120 T C 1.750 176.495 174.700 0.075 0.000 1.044 120 T CA 1.350 63.518 62.100 0.114 0.000 1.139 120 T CB -0.408 68.504 68.868 0.074 0.000 0.867 120 T HN 0.199 nan 8.240 nan 0.000 0.454 121 I N 1.423 121.980 120.570 -0.022 0.000 2.286 121 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 121 I C 2.665 178.729 176.117 -0.089 0.000 1.115 121 I CA 1.361 62.611 61.300 -0.084 0.000 1.392 121 I CB -1.274 36.606 38.000 -0.200 0.000 1.065 121 I HN 0.376 nan 8.210 nan 0.000 0.418 122 H N 0.454 119.510 119.070 -0.023 0.000 2.389 122 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 122 H C 2.435 177.760 175.328 -0.006 0.000 1.081 122 H CA 1.296 57.337 56.048 -0.011 0.000 1.345 122 H CB 0.167 29.919 29.762 -0.017 0.000 1.393 122 H HN 0.309 nan 8.280 nan 0.000 0.520 123 I N 0.251 120.885 120.570 0.106 0.000 2.202 123 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 123 I C 2.804 178.855 176.117 -0.111 0.000 1.091 123 I CA 0.885 62.186 61.300 0.002 0.000 1.368 123 I CB -0.332 37.684 38.000 0.026 0.000 1.058 123 I HN 0.119 nan 8.210 nan 0.000 0.410 124 A N 0.895 123.686 122.820 -0.049 0.000 1.940 124 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 124 A C 2.436 180.001 177.584 -0.032 0.000 1.176 124 A CA 1.868 53.879 52.037 -0.043 0.000 0.631 124 A CB -0.703 18.337 19.000 0.068 0.000 0.814 124 A HN 0.383 nan 8.150 nan 0.000 0.446 125 R N -0.214 120.285 120.500 -0.001 0.000 2.081 125 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 125 R C 2.330 178.642 176.300 0.020 0.000 1.131 125 R CA 2.255 58.372 56.100 0.028 0.000 0.960 125 R CB -0.588 29.752 30.300 0.067 0.000 0.856 125 R HN 0.651 nan 8.270 nan 0.000 0.436 126 T N -2.154 112.405 114.554 0.007 0.000 2.867 126 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 126 T C 1.901 176.576 174.700 -0.041 0.000 1.057 126 T CA 1.183 63.280 62.100 -0.005 0.000 1.136 126 T CB -0.259 68.606 68.868 -0.005 0.000 0.874 126 T HN 0.060 nan 8.240 nan 0.000 0.466 127 V N 1.210 121.068 119.914 -0.094 0.000 2.379 127 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 127 V C 2.927 178.999 176.094 -0.037 0.000 1.044 127 V CA 1.077 63.320 62.300 -0.095 0.000 1.036 127 V CB -0.677 31.034 31.823 -0.186 0.000 0.664 127 V HN 0.372 nan 8.190 nan 0.000 0.453 128 V N 0.229 120.130 119.914 -0.022 0.000 2.343 128 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 128 V C 2.621 178.713 176.094 -0.003 0.000 1.051 128 V CA 2.073 64.372 62.300 -0.002 0.000 1.036 128 V CB -0.765 31.062 31.823 0.006 0.000 0.654 128 V HN 0.502 nan 8.190 nan 0.000 0.451 129 R N -0.326 120.172 120.500 -0.003 0.000 2.115 129 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 129 R C 2.457 178.755 176.300 -0.003 0.000 1.111 129 R CA 1.412 57.511 56.100 -0.001 0.000 0.976 129 R CB -0.346 29.957 30.300 0.005 0.000 0.870 129 R HN 0.445 nan 8.270 nan 0.000 0.445 130 R N 0.953 121.448 120.500 -0.007 0.000 2.090 130 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 130 R C 2.097 178.396 176.300 -0.003 0.000 1.110 130 R CA 1.306 57.403 56.100 -0.006 0.000 0.973 130 R CB -0.145 30.148 30.300 -0.011 0.000 0.869 130 R HN 0.185 nan 8.270 nan 0.000 0.440 131 A N 0.853 123.671 122.820 -0.003 0.000 1.930 131 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 131 A C 2.026 179.612 177.584 0.003 0.000 1.175 131 A CA 1.541 53.577 52.037 -0.001 0.000 0.627 131 A CB -0.568 18.430 19.000 -0.003 0.000 0.815 131 A HN 0.611 nan 8.150 nan 0.000 0.443 132 E N -0.047 120.155 120.200 0.003 0.000 2.118 132 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 132 E C 2.183 178.784 176.600 0.002 0.000 0.992 132 E CA 1.174 57.576 56.400 0.003 0.000 0.804 132 E CB -0.111 29.589 29.700 -0.001 0.000 0.741 132 E HN 0.615 nan 8.360 nan 0.000 0.458 133 R N -0.015 120.485 120.500 0.001 0.000 2.092 133 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 133 R C 2.610 178.912 176.300 0.004 0.000 1.119 133 R CA 1.321 57.422 56.100 0.002 0.000 0.970 133 R CB -0.186 30.115 30.300 0.001 0.000 0.864 133 R HN 0.071 nan 8.270 nan 0.000 0.440 134 S N 1.073 116.776 115.700 0.006 0.000 2.383 134 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 134 S C 1.977 176.583 174.600 0.011 0.000 1.026 134 S CA 0.939 59.144 58.200 0.010 0.000 0.981 134 S CB -0.100 63.107 63.200 0.012 0.000 0.818 134 S HN 0.213 nan 8.310 nan 0.000 0.472 135 I N 0.978 121.553 120.570 0.009 0.000 2.315 135 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 135 I C 2.081 178.201 176.117 0.004 0.000 1.117 135 I CA 0.779 62.083 61.300 0.007 0.000 1.404 135 I CB -0.413 37.590 38.000 0.005 0.000 1.071 135 I HN 0.138 nan 8.210 nan 0.000 0.419 136 V N 0.129 120.045 119.914 0.003 0.000 2.407 136 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 136 V C 2.518 178.614 176.094 0.004 0.000 1.055 136 V CA 2.038 64.339 62.300 0.002 0.000 1.049 136 V CB -0.449 31.375 31.823 0.001 0.000 0.662 136 V HN 0.374 nan 8.190 nan 0.000 0.455 137 S N -0.034 115.669 115.700 0.006 0.000 2.368 137 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 137 S C 1.873 176.478 174.600 0.009 0.000 1.029 137 S CA 1.619 59.823 58.200 0.007 0.000 0.988 137 S CB -0.373 62.832 63.200 0.008 0.000 0.838 137 S HN 0.463 nan 8.310 nan 0.000 0.462 138 L N 2.108 123.338 121.223 0.011 0.000 1.989 138 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 138 L C 2.405 179.282 176.870 0.012 0.000 1.071 138 L CA 2.030 56.878 54.840 0.014 0.000 0.749 138 L CB -0.879 41.190 42.059 0.017 0.000 0.890 138 L HN 0.317 nan 8.230 nan 0.000 0.431 139 Q N -0.539 119.266 119.800 0.008 0.000 2.197 139 Q HA -0.276 4.064 4.340 -0.000 0.000 0.207 139 Q C 2.027 178.032 176.000 0.009 0.000 0.984 139 Q CA 1.901 57.708 55.803 0.006 0.000 0.869 139 Q CB -0.070 28.668 28.738 0.001 0.000 0.906 139 Q HN 0.563 nan 8.270 nan 0.000 0.426 140 K N -0.343 120.062 120.400 0.008 0.000 2.365 140 K HA -0.103 4.217 4.320 -0.000 0.000 0.199 140 K C 1.412 178.018 176.600 0.009 0.000 1.045 140 K CA 1.177 57.468 56.287 0.008 0.000 0.962 140 K CB 0.214 32.717 32.500 0.006 0.000 0.759 140 K HN 0.365 nan 8.250 nan 0.000 0.469 141 E N -0.041 120.166 120.200 0.011 0.000 2.290 141 E HA 0.006 4.356 4.350 -0.000 0.000 0.199 141 E C 0.478 177.087 176.600 0.015 0.000 0.912 141 E CA 0.224 56.631 56.400 0.012 0.000 0.924 141 E CB 0.954 30.660 29.700 0.011 0.000 0.901 141 E HN 0.054 nan 8.360 nan 0.000 0.487 142 V N -0.706 119.219 119.914 0.019 0.000 3.141 142 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 142 V C -0.898 175.214 176.094 0.031 0.000 1.157 142 V CA -1.381 60.934 62.300 0.025 0.000 1.041 142 V CB 2.029 33.870 31.823 0.029 0.000 1.071 142 V HN -0.166 nan 8.190 nan 0.000 0.441 143 K N 1.770 122.196 120.400 0.043 0.000 2.276 143 K HA 0.674 4.994 4.320 -0.000 0.000 0.283 143 K C -0.399 176.245 176.600 0.074 0.000 1.044 143 K CA -0.026 56.294 56.287 0.055 0.000 0.944 143 K CB 0.414 32.954 32.500 0.067 0.000 1.012 143 K HN 0.869 nan 8.250 nan 0.000 0.472 144 I N -0.421 120.173 120.570 0.040 0.000 3.206 144 I HA 0.536 4.706 4.170 -0.000 0.000 0.313 144 I C -0.530 175.502 176.117 -0.142 0.000 1.103 144 I CA -1.249 60.042 61.300 -0.015 0.000 0.985 144 I CB 1.784 39.756 38.000 -0.047 0.000 1.240 144 I HN 0.394 nan 8.210 nan 0.000 0.464 145 N N 2.050 120.459 118.700 -0.485 0.000 2.421 145 N HA 0.074 4.814 4.740 -0.000 0.000 0.260 145 N C 0.476 175.810 175.510 -0.294 0.000 1.173 145 N CA 0.307 52.925 53.050 -0.721 0.000 0.960 145 N CB 0.283 37.969 38.487 -1.336 0.000 1.273 145 N HN 0.689 nan 8.380 nan 0.000 0.497 146 E N 1.763 121.875 120.200 -0.147 0.000 2.267 146 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 146 E C 1.275 177.843 176.600 -0.054 0.000 0.998 146 E CA 0.816 57.173 56.400 -0.071 0.000 0.830 146 E CB 0.251 29.933 29.700 -0.029 0.000 0.751 146 E HN 0.447 nan 8.360 nan 0.000 0.491 147 V N 0.500 120.371 119.914 -0.072 0.000 2.626 147 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 147 V C 2.176 178.272 176.094 0.002 0.000 1.067 147 V CA 1.007 63.292 62.300 -0.025 0.000 1.081 147 V CB -0.144 31.662 31.823 -0.028 0.000 0.686 147 V HN 0.152 nan 8.190 nan 0.000 0.468 148 V N -0.172 119.708 119.914 -0.057 0.000 2.427 148 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 148 V C 2.325 178.449 176.094 0.051 0.000 1.051 148 V CA 1.826 64.120 62.300 -0.011 0.000 1.048 148 V CB -0.427 31.345 31.823 -0.084 0.000 0.666 148 V HN 0.515 nan 8.190 nan 0.000 0.456 149 L N 0.097 121.326 121.223 0.010 0.000 2.093 149 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 149 L C 2.315 179.202 176.870 0.029 0.000 1.085 149 L CA 1.873 56.723 54.840 0.016 0.000 0.755 149 L CB -0.693 41.364 42.059 -0.003 0.000 0.904 149 L HN 0.212 nan 8.230 nan 0.000 0.435 150 K N -1.707 118.716 120.400 0.038 0.000 2.057 150 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 150 K C 2.143 178.772 176.600 0.048 0.000 1.050 150 K CA 1.761 58.070 56.287 0.036 0.000 0.935 150 K CB -0.492 32.033 32.500 0.041 0.000 0.715 150 K HN 0.320 nan 8.250 nan 0.000 0.439 151 Y N 1.595 121.884 120.300 -0.019 0.000 2.145 151 Y HA -0.247 4.302 4.550 -0.000 0.000 0.286 151 Y C 2.008 177.902 175.900 -0.010 0.000 1.145 151 Y CA 1.210 59.300 58.100 -0.016 0.000 1.148 151 Y CB -0.202 38.245 38.460 -0.023 0.000 0.981 151 Y HN -0.254 nan 8.280 nan 0.000 0.507 152 V N 0.846 120.790 119.914 0.049 0.000 2.515 152 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 152 V C 2.149 178.201 176.094 -0.070 0.000 1.058 152 V CA 1.971 64.262 62.300 -0.015 0.000 1.064 152 V CB -0.913 30.945 31.823 0.058 0.000 0.675 152 V HN 0.472 nan 8.190 nan 0.000 0.461 153 N N 0.743 119.415 118.700 -0.047 0.000 2.106 153 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 153 N C 1.909 177.378 175.510 -0.067 0.000 1.029 153 N CA 1.613 54.637 53.050 -0.043 0.000 0.848 153 N CB -0.227 38.246 38.487 -0.024 0.000 1.007 153 N HN 0.241 nan 8.380 nan 0.000 0.423 154 R N -0.203 120.235 120.500 -0.103 0.000 2.115 154 R HA 0.075 4.415 4.340 -0.000 0.000 0.226 154 R C 1.964 178.194 176.300 -0.118 0.000 1.100 154 R CA 0.522 56.561 56.100 -0.101 0.000 0.980 154 R CB -0.786 29.449 30.300 -0.109 0.000 0.875 154 R HN 0.327 nan 8.270 nan 0.000 0.445 155 L N 0.401 121.476 121.223 -0.246 0.000 2.042 155 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 155 L C 1.957 178.830 176.870 0.004 0.000 1.076 155 L CA 2.388 57.107 54.840 -0.201 0.000 0.749 155 L CB -0.852 41.007 42.059 -0.334 0.000 0.893 155 L HN 0.362 nan 8.230 nan 0.000 0.432 156 S N -1.817 113.879 115.700 -0.008 0.000 2.419 156 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 156 S C 1.680 176.327 174.600 0.080 0.000 1.016 156 S CA 1.124 59.348 58.200 0.041 0.000 0.974 156 S CB -0.703 62.509 63.200 0.020 0.000 0.786 156 S HN 0.516 nan 8.310 nan 0.000 0.492 157 D N 0.514 120.948 120.400 0.056 0.000 2.149 157 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 157 D C 1.588 177.975 176.300 0.146 0.000 0.972 157 D CA 1.089 55.130 54.000 0.068 0.000 0.835 157 D CB -0.512 40.300 40.800 0.020 0.000 0.966 157 D HN 0.602 nan 8.370 nan 0.000 0.476 158 Y N 1.619 121.934 120.300 0.025 0.000 2.181 158 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 158 Y C 2.118 178.029 175.900 0.017 0.000 1.146 158 Y CA 1.343 59.468 58.100 0.042 0.000 1.164 158 Y CB -0.397 38.065 38.460 0.004 0.000 0.982 158 Y HN -0.110 nan 8.280 nan 0.000 0.515 159 L N -1.064 120.222 121.223 0.106 0.000 2.083 159 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 159 L C 2.363 179.144 176.870 -0.149 0.000 1.083 159 L CA 1.602 56.419 54.840 -0.038 0.000 0.752 159 L CB -0.793 41.295 42.059 0.048 0.000 0.899 159 L HN 0.316 nan 8.230 nan 0.000 0.433 160 F N 0.872 120.722 119.950 -0.167 0.000 2.102 160 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 160 F C 2.482 178.171 175.800 -0.185 0.000 1.105 160 F CA 1.365 59.272 58.000 -0.155 0.000 1.239 160 F CB -0.200 38.774 39.000 -0.043 0.000 0.991 160 F HN -0.007 nan 8.300 nan 0.000 0.474 161 A N 1.254 124.094 122.820 0.034 0.000 1.883 161 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 161 A C 2.221 179.618 177.584 -0.313 0.000 1.186 161 A CA 2.205 54.202 52.037 -0.068 0.000 0.624 161 A CB -1.557 17.451 19.000 0.013 0.000 0.822 161 A HN 0.653 nan 8.150 nan 0.000 0.444 162 I N -2.843 117.396 120.570 -0.552 0.000 2.546 162 I HA 0.044 4.214 4.170 -0.000 0.000 0.255 162 I C 2.388 178.247 176.117 -0.431 0.000 1.163 162 I CA 1.187 62.096 61.300 -0.652 0.000 1.457 162 I CB -0.536 36.971 38.000 -0.822 0.000 1.092 162 I HN 0.182 nan 8.210 nan 0.000 0.434 163 A N 2.161 124.712 122.820 -0.448 0.000 1.908 163 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 163 A C 2.518 179.916 177.584 -0.310 0.000 1.181 163 A CA 1.734 53.503 52.037 -0.447 0.000 0.627 163 A CB -0.640 17.861 19.000 -0.832 0.000 0.818 163 A HN 0.486 nan 8.150 nan 0.000 0.445 164 R N -0.906 119.393 120.500 -0.336 0.000 2.090 164 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 164 R C 2.013 178.239 176.300 -0.123 0.000 1.110 164 R CA 1.254 57.225 56.100 -0.216 0.000 0.973 164 R CB -0.526 29.628 30.300 -0.245 0.000 0.869 164 R HN 0.382 nan 8.270 nan 0.000 0.440 165 V N 1.555 121.385 119.914 -0.140 0.000 2.343 165 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 165 V C 2.243 178.336 176.094 -0.001 0.000 1.051 165 V CA 1.645 63.906 62.300 -0.065 0.000 1.036 165 V CB -0.329 31.422 31.823 -0.119 0.000 0.654 165 V HN 0.261 nan 8.190 nan 0.000 0.451 166 I N 0.202 120.756 120.570 -0.027 0.000 2.179 166 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 166 I C 2.416 178.580 176.117 0.078 0.000 1.088 166 I CA 1.457 62.811 61.300 0.090 0.000 1.357 166 I CB -0.532 37.403 38.000 -0.107 0.000 1.051 166 I HN 0.347 nan 8.210 nan 0.000 0.409 167 N N 1.127 119.826 118.700 -0.002 0.000 2.084 167 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 167 N C 1.919 177.446 175.510 0.027 0.000 1.030 167 N CA 1.707 54.763 53.050 0.009 0.000 0.849 167 N CB -0.414 38.066 38.487 -0.011 0.000 1.012 167 N HN 0.362 nan 8.380 nan 0.000 0.423 168 A N 1.685 124.514 122.820 0.016 0.000 1.865 168 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 168 A C 2.248 179.849 177.584 0.028 0.000 1.191 168 A CA 1.423 53.471 52.037 0.017 0.000 0.623 168 A CB -0.553 18.453 19.000 0.009 0.000 0.826 168 A HN 0.275 nan 8.150 nan 0.000 0.444 169 R N -0.716 119.813 120.500 0.047 0.000 2.120 169 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 169 R C 1.351 177.682 176.300 0.051 0.000 1.123 169 R CA 1.208 57.320 56.100 0.020 0.000 0.975 169 R CB -0.421 29.858 30.300 -0.035 0.000 0.866 169 R HN 0.486 nan 8.270 nan 0.000 0.446 170 L N 1.433 122.725 121.223 0.116 0.000 2.627 170 L HA 0.027 4.367 4.340 -0.000 0.000 0.232 170 L C -0.044 176.857 176.870 0.052 0.000 1.150 170 L CA -0.031 54.873 54.840 0.107 0.000 0.917 170 L CB 0.005 42.143 42.059 0.131 0.000 1.104 170 L HN 0.190 nan 8.230 nan 0.000 0.445 171 Q N -0.787 119.033 119.800 0.034 0.000 2.475 171 Q HA -0.165 4.175 4.340 -0.000 0.000 0.280 171 Q C -0.646 175.364 176.000 0.017 0.000 1.234 171 Q CA 0.534 56.348 55.803 0.019 0.000 0.873 171 Q CB -2.295 26.452 28.738 0.015 0.000 1.256 171 Q HN 0.267 nan 8.270 nan 0.000 0.475 172 V N 0.259 120.184 119.914 0.018 0.000 2.588 172 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 172 V C 0.579 176.678 176.094 0.007 0.000 1.042 172 V CA -0.868 61.440 62.300 0.012 0.000 0.877 172 V CB 2.257 34.087 31.823 0.012 0.000 0.996 172 V HN 0.092 nan 8.190 nan 0.000 0.425 173 K N 2.213 122.616 120.400 0.005 0.000 2.202 173 K HA 0.260 4.580 4.320 -0.000 0.000 0.264 173 K C -0.342 176.257 176.600 -0.001 0.000 1.010 173 K CA -0.604 55.685 56.287 0.003 0.000 0.940 173 K CB 0.573 33.076 32.500 0.005 0.000 0.983 173 K HN 0.622 nan 8.250 nan 0.000 0.475 174 D N 1.063 121.461 120.400 -0.003 0.000 2.382 174 D HA 0.024 4.664 4.640 -0.000 0.000 0.240 174 D C -0.264 176.034 176.300 -0.004 0.000 1.146 174 D CA -0.069 53.926 54.000 -0.008 0.000 0.897 174 D CB 0.953 41.743 40.800 -0.016 0.000 1.197 174 D HN 0.015 nan 8.370 nan 0.000 0.432 175 V N 2.352 122.256 119.914 -0.018 0.000 2.488 175 V HA 0.105 4.225 4.120 -0.000 0.000 0.277 175 V C 0.584 176.687 176.094 0.015 0.000 1.046 175 V CA -0.001 62.290 62.300 -0.015 0.000 0.986 175 V CB 0.603 32.401 31.823 -0.041 0.000 0.989 175 V HN 0.380 nan 8.190 nan 0.000 0.475 176 E N 2.578 122.801 120.200 0.039 0.000 2.263 176 E HA 0.369 4.719 4.350 -0.000 0.000 0.264 176 E C -1.391 175.282 176.600 0.122 0.000 0.923 176 E CA -0.964 55.498 56.400 0.103 0.000 0.802 176 E CB 2.180 31.943 29.700 0.104 0.000 1.228 176 E HN 0.631 nan 8.360 nan 0.000 0.417 177 Y N 2.661 123.013 120.300 0.088 0.000 2.531 177 Y HA 0.213 4.763 4.550 -0.000 0.000 0.347 177 Y C -0.751 175.183 175.900 0.056 0.000 1.024 177 Y CA -0.036 58.099 58.100 0.059 0.000 1.306 177 Y CB 0.125 38.620 38.460 0.059 0.000 1.149 177 Y HN 0.465 nan 8.280 nan 0.000 0.527 178 N N 4.730 123.381 118.700 -0.081 0.000 2.875 178 N HA 0.214 4.954 4.740 -0.000 0.000 0.253 178 N C -0.545 174.907 175.510 -0.096 0.000 1.296 178 N CA -0.518 52.536 53.050 0.007 0.000 0.816 178 N CB 0.653 39.168 38.487 0.047 0.000 1.504 178 N HN 0.672 nan 8.380 nan 0.000 0.582 179 R N 0.746 121.190 120.500 -0.094 0.000 2.313 179 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 179 R C 0.537 176.819 176.300 -0.030 0.000 0.958 179 R CA 0.374 56.419 56.100 -0.091 0.000 1.047 179 R CB 0.252 30.508 30.300 -0.072 0.000 0.955 179 R HN 0.323 nan 8.270 nan 0.000 0.481 180 S N 0.293 115.991 115.700 -0.003 0.000 2.548 180 S HA 0.187 4.657 4.470 -0.000 0.000 0.215 180 S C 0.692 175.291 174.600 -0.002 0.000 0.976 180 S CA -0.052 58.151 58.200 0.007 0.000 0.908 180 S CB 0.456 63.670 63.200 0.024 0.000 0.781 180 S HN 0.388 nan 8.310 nan 0.000 0.519 181 A N 0.000 122.812 122.820 -0.013 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 181 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486