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 2ev2_1_B DATA FIRST_RESID 12 DATA SEQUENCE NIDDLLGDLG GTARAERAKL VEWLLEQGIT PDEIRATNPP LLLATRHLVG DATA SEQUENCE DDGTYVSARE ISENYGVDLE LLQRVQRAVG LARVDDPDAV VHMRADGEAA DATA SEQUENCE ARAQRFVELG LNPDQVVLVV RVLAEGLSHA AEAMRYTALE AIMRPGATEL DATA SEQUENCE DIAKGSQALV SQIVPLLGPM IQDMLFMQLR HMM 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.515 175.510 0.008 0.000 1.280 12 N CA 0.000 53.054 53.050 0.007 0.000 0.885 12 N CB 0.000 38.491 38.487 0.006 0.000 1.341 13 I N 0.241 120.818 120.570 0.011 0.000 2.617 13 I HA -0.131 4.039 4.170 -0.001 0.000 0.256 13 I C 1.413 177.537 176.117 0.012 0.000 1.167 13 I CA 0.681 61.989 61.300 0.014 0.000 1.469 13 I CB -0.167 37.844 38.000 0.018 0.000 1.098 13 I HN 0.561 nan 8.210 nan 0.000 0.436 14 D N 1.856 122.263 120.400 0.010 0.000 2.242 14 D HA -0.282 4.358 4.640 -0.001 0.000 0.190 14 D C 1.617 177.922 176.300 0.009 0.000 1.012 14 D CA 2.098 56.103 54.000 0.009 0.000 0.875 14 D CB -0.291 40.513 40.800 0.007 0.000 0.922 14 D HN 0.538 nan 8.370 nan 0.000 0.448 15 D N -0.245 120.159 120.400 0.008 0.000 2.264 15 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 15 D C 2.186 178.491 176.300 0.009 0.000 0.966 15 D CA 0.390 54.394 54.000 0.007 0.000 0.864 15 D CB -0.820 39.984 40.800 0.005 0.000 0.933 15 D HN 0.311 nan 8.370 nan 0.000 0.499 16 L N -0.349 120.881 121.223 0.012 0.000 2.141 16 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 16 L C 2.515 179.394 176.870 0.016 0.000 1.094 16 L CA 0.682 55.531 54.840 0.015 0.000 0.763 16 L CB -0.321 41.750 42.059 0.019 0.000 0.908 16 L HN 0.044 nan 8.230 nan 0.000 0.437 17 L N -0.996 120.236 121.223 0.015 0.000 2.179 17 L HA 0.078 4.417 4.340 -0.001 0.000 0.208 17 L C 1.721 178.598 176.870 0.011 0.000 1.096 17 L CA 0.585 55.434 54.840 0.014 0.000 0.779 17 L CB -0.879 41.188 42.059 0.014 0.000 0.922 17 L HN 0.450 nan 8.230 nan 0.000 0.443 18 G N 0.673 109.479 108.800 0.009 0.000 2.583 18 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.292 18 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.292 18 G C 0.344 175.247 174.900 0.006 0.000 1.203 18 G CA 0.379 45.483 45.100 0.007 0.000 0.987 18 G HN 0.271 nan 8.290 nan 0.000 0.554 19 D N 0.970 121.373 120.400 0.005 0.000 2.363 19 D HA 0.089 4.729 4.640 -0.001 0.000 0.220 19 D C 1.521 177.823 176.300 0.004 0.000 0.994 19 D CA 0.287 54.290 54.000 0.004 0.000 0.890 19 D CB -0.097 40.705 40.800 0.003 0.000 0.906 19 D HN 0.390 nan 8.370 nan 0.000 0.530 20 L N 0.646 121.872 121.223 0.005 0.000 2.525 20 L HA 0.198 4.538 4.340 -0.001 0.000 0.278 20 L C 1.269 178.142 176.870 0.005 0.000 1.218 20 L CA 0.149 54.992 54.840 0.005 0.000 0.878 20 L CB 0.631 42.694 42.059 0.007 0.000 1.127 20 L HN -0.067 nan 8.230 nan 0.000 0.492 21 G N 0.741 109.543 108.800 0.003 0.000 2.818 21 G HA2 0.654 4.614 3.960 -0.001 0.000 0.286 21 G HA3 0.654 4.614 3.960 -0.001 0.000 0.286 21 G C -0.084 174.817 174.900 0.002 0.000 1.364 21 G CA -0.147 44.955 45.100 0.003 0.000 0.938 21 G HN 0.972 nan 8.290 nan 0.000 0.490 22 G N -0.764 108.037 108.800 0.002 0.000 2.566 22 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.280 22 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.280 22 G C 1.569 176.469 174.900 -0.000 0.000 1.225 22 G CA 1.574 46.674 45.100 0.000 0.000 0.966 22 G HN 1.993 nan 8.290 nan 0.000 0.560 23 T N -1.199 113.354 114.554 -0.002 0.000 2.788 23 T HA 0.173 4.522 4.350 -0.001 0.000 0.268 23 T C 2.660 177.359 174.700 -0.003 0.000 1.044 23 T CA 3.048 65.146 62.100 -0.003 0.000 1.139 23 T CB -0.656 68.209 68.868 -0.005 0.000 0.867 23 T HN 1.970 nan 8.240 nan 0.000 0.454 24 A N 2.006 124.825 122.820 -0.002 0.000 1.877 24 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 24 A C 2.533 180.118 177.584 0.003 0.000 1.186 24 A CA 1.775 53.811 52.037 -0.001 0.000 0.620 24 A CB -0.849 18.152 19.000 0.000 0.000 0.822 24 A HN 0.523 nan 8.150 nan 0.000 0.443 25 R N -0.512 119.991 120.500 0.004 0.000 2.083 25 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 25 R C 2.345 178.650 176.300 0.008 0.000 1.137 25 R CA 1.489 57.593 56.100 0.007 0.000 0.951 25 R CB -0.431 29.873 30.300 0.006 0.000 0.851 25 R HN 0.461 nan 8.270 nan 0.000 0.434 26 A N 0.755 123.578 122.820 0.005 0.000 1.940 26 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 26 A C 1.893 179.479 177.584 0.004 0.000 1.176 26 A CA 1.705 53.745 52.037 0.004 0.000 0.631 26 A CB -0.387 18.613 19.000 0.001 0.000 0.814 26 A HN 0.498 nan 8.150 nan 0.000 0.446 27 E N -1.272 118.928 120.200 0.000 0.000 2.076 27 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 27 E C 2.306 178.909 176.600 0.004 0.000 0.979 27 E CA 0.881 57.278 56.400 -0.005 0.000 0.807 27 E CB -0.110 29.583 29.700 -0.012 0.000 0.761 27 E HN 0.441 nan 8.360 nan 0.000 0.454 28 R N 1.429 121.935 120.500 0.010 0.000 2.105 28 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 28 R C 1.950 178.270 176.300 0.032 0.000 1.135 28 R CA 1.598 57.711 56.100 0.022 0.000 0.967 28 R CB -0.652 29.660 30.300 0.020 0.000 0.861 28 R HN 0.143 nan 8.270 nan 0.000 0.442 29 A N 0.876 123.712 122.820 0.027 0.000 1.883 29 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 29 A C 1.858 179.470 177.584 0.046 0.000 1.186 29 A CA 1.698 53.755 52.037 0.033 0.000 0.624 29 A CB -0.425 18.589 19.000 0.024 0.000 0.822 29 A HN 0.204 nan 8.150 nan 0.000 0.444 30 K N -0.596 119.827 120.400 0.038 0.000 2.097 30 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 30 K C 1.879 178.530 176.600 0.085 0.000 1.050 30 K CA 1.189 57.505 56.287 0.048 0.000 0.938 30 K CB -0.834 31.675 32.500 0.015 0.000 0.718 30 K HN 0.480 nan 8.250 nan 0.000 0.442 31 L N 0.887 122.152 121.223 0.070 0.000 2.027 31 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 31 L C 2.071 179.060 176.870 0.197 0.000 1.074 31 L CA 1.344 56.256 54.840 0.121 0.000 0.745 31 L CB -0.414 41.687 42.059 0.070 0.000 0.898 31 L HN -0.158 nan 8.230 nan 0.000 0.433 32 V N -0.113 119.877 119.914 0.125 0.000 2.407 32 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 32 V C 2.553 178.713 176.094 0.109 0.000 1.055 32 V CA 1.904 64.267 62.300 0.105 0.000 1.049 32 V CB -0.689 31.173 31.823 0.065 0.000 0.662 32 V HN 0.597 nan 8.190 nan 0.000 0.455 33 E N -0.775 119.494 120.200 0.115 0.000 2.033 33 E HA -0.333 4.017 4.350 -0.001 0.000 0.199 33 E C 2.024 178.718 176.600 0.156 0.000 1.011 33 E CA 2.350 58.817 56.400 0.111 0.000 0.815 33 E CB -0.319 29.444 29.700 0.105 0.000 0.755 33 E HN 0.681 nan 8.360 nan 0.000 0.451 34 W N 0.964 122.268 121.300 0.006 0.000 2.363 34 W HA -0.141 4.519 4.660 -0.000 0.000 0.296 34 W C 1.801 178.326 176.519 0.009 0.000 1.212 34 W CA 1.334 58.683 57.345 0.007 0.000 1.260 34 W CB -0.177 29.288 29.460 0.009 0.000 1.131 34 W HN 0.109 nan 8.180 nan 0.000 0.530 35 L N 0.019 121.319 121.223 0.127 0.000 2.093 35 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 35 L C 2.463 179.254 176.870 -0.133 0.000 1.085 35 L CA 1.059 55.856 54.840 -0.070 0.000 0.755 35 L CB -0.880 41.229 42.059 0.084 0.000 0.904 35 L HN 0.034 nan 8.230 nan 0.000 0.435 36 L N -0.568 120.621 121.223 -0.058 0.000 2.141 36 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 36 L C 2.386 179.196 176.870 -0.100 0.000 1.094 36 L CA 0.825 55.629 54.840 -0.060 0.000 0.763 36 L CB -0.396 41.652 42.059 -0.019 0.000 0.908 36 L HN 0.288 nan 8.230 nan 0.000 0.437 37 E N -0.555 119.564 120.200 -0.135 0.000 2.435 37 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 37 E C 1.820 178.274 176.600 -0.244 0.000 1.029 37 E CA 0.399 56.707 56.400 -0.153 0.000 0.865 37 E CB 0.014 29.646 29.700 -0.113 0.000 0.833 37 E HN 0.348 nan 8.360 nan 0.000 0.510 38 Q N 0.229 119.807 119.800 -0.369 0.000 2.482 38 Q HA 0.085 4.424 4.340 -0.001 0.000 0.209 38 Q C 0.711 176.553 176.000 -0.264 0.000 0.961 38 Q CA 0.836 56.384 55.803 -0.426 0.000 0.945 38 Q CB 0.068 28.399 28.738 -0.678 0.000 1.012 38 Q HN 0.335 nan 8.270 nan 0.000 0.515 39 G N -0.073 108.614 108.800 -0.188 0.000 2.142 39 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.225 39 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.225 39 G C -0.311 174.525 174.900 -0.106 0.000 1.015 39 G CA 0.137 45.158 45.100 -0.131 0.000 0.716 39 G HN 0.242 nan 8.290 nan 0.000 0.508 40 I N 1.711 122.220 120.570 -0.101 0.000 2.437 40 I HA 0.540 4.710 4.170 -0.001 0.000 0.298 40 I C 1.161 177.258 176.117 -0.035 0.000 0.984 40 I CA -0.064 61.201 61.300 -0.059 0.000 1.214 40 I CB 1.730 39.702 38.000 -0.046 0.000 1.365 40 I HN 0.286 nan 8.210 nan 0.000 0.469 41 T N 2.582 117.126 114.554 -0.017 0.000 2.913 41 T HA 0.345 4.694 4.350 -0.001 0.000 0.287 41 T C -2.006 172.695 174.700 0.001 0.000 1.008 41 T CA -1.680 60.415 62.100 -0.009 0.000 1.067 41 T CB 1.213 70.078 68.868 -0.004 0.000 0.996 41 T HN 0.325 nan 8.240 nan 0.000 0.513 42 P HA -0.074 nan 4.420 nan 0.000 0.218 42 P C 0.820 178.125 177.300 0.009 0.000 1.148 42 P CA 0.965 64.070 63.100 0.007 0.000 0.822 42 P CB -0.029 31.674 31.700 0.005 0.000 0.784 43 D N -0.193 120.211 120.400 0.007 0.000 2.106 43 D HA -0.197 4.443 4.640 -0.001 0.000 0.191 43 D C 2.283 178.591 176.300 0.014 0.000 0.997 43 D CA 2.119 56.124 54.000 0.009 0.000 0.834 43 D CB -1.091 39.714 40.800 0.008 0.000 0.956 43 D HN 0.271 nan 8.370 nan 0.000 0.448 44 E N 0.600 120.811 120.200 0.019 0.000 2.106 44 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 44 E C 2.180 178.799 176.600 0.032 0.000 0.984 44 E CA 0.943 57.361 56.400 0.029 0.000 0.806 44 E CB -0.933 28.786 29.700 0.032 0.000 0.750 44 E HN 0.395 nan 8.360 nan 0.000 0.458 45 I N -0.223 120.364 120.570 0.028 0.000 2.315 45 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 45 I C 2.878 179.011 176.117 0.027 0.000 1.117 45 I CA 1.273 62.592 61.300 0.033 0.000 1.404 45 I CB -0.173 37.847 38.000 0.033 0.000 1.071 45 I HN 0.152 nan 8.210 nan 0.000 0.419 46 R N 0.881 121.393 120.500 0.019 0.000 2.073 46 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 46 R C 2.391 178.698 176.300 0.011 0.000 1.134 46 R CA 1.669 57.777 56.100 0.013 0.000 0.952 46 R CB -0.501 29.804 30.300 0.007 0.000 0.850 46 R HN 0.354 nan 8.270 nan 0.000 0.433 47 A N 0.109 122.935 122.820 0.010 0.000 2.119 47 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 47 A C 0.468 178.059 177.584 0.013 0.000 1.153 47 A CA 0.901 52.940 52.037 0.004 0.000 0.692 47 A CB 0.047 19.046 19.000 -0.002 0.000 0.799 47 A HN 0.201 nan 8.150 nan 0.000 0.458 48 T N 1.496 116.065 114.554 0.024 0.000 2.788 48 T HA 0.417 4.766 4.350 -0.001 0.000 0.296 48 T C -0.676 174.042 174.700 0.029 0.000 1.009 48 T CA -0.587 61.532 62.100 0.032 0.000 0.949 48 T CB 0.621 69.516 68.868 0.046 0.000 0.946 48 T HN 0.225 nan 8.240 nan 0.000 0.453 49 N N 4.369 123.083 118.700 0.024 0.000 2.461 49 N HA 0.398 5.138 4.740 -0.001 0.000 0.284 49 N C -2.342 173.180 175.510 0.020 0.000 1.049 49 N CA -0.943 52.119 53.050 0.021 0.000 0.889 49 N CB 2.287 40.783 38.487 0.015 0.000 1.365 49 N HN 0.474 nan 8.380 nan 0.000 0.499 50 P HA 0.453 nan 4.420 nan 0.000 0.276 50 P C -2.302 175.020 177.300 0.036 0.000 1.244 50 P CA -1.099 62.016 63.100 0.025 0.000 0.801 50 P CB 0.929 32.641 31.700 0.020 0.000 1.006 51 P HA -0.033 nan 4.420 nan 0.000 0.234 51 P C 1.553 178.902 177.300 0.082 0.000 1.167 51 P CA 0.069 63.206 63.100 0.062 0.000 0.763 51 P CB -0.030 31.710 31.700 0.066 0.000 0.835 52 L N -0.206 121.057 121.223 0.067 0.000 2.011 52 L HA -0.209 4.131 4.340 -0.001 0.000 0.225 52 L C 1.776 178.704 176.870 0.097 0.000 1.084 52 L CA 2.036 56.917 54.840 0.069 0.000 0.791 52 L CB -1.163 40.916 42.059 0.033 0.000 0.898 52 L HN -0.059 nan 8.230 nan 0.000 0.440 53 L N -0.996 120.274 121.223 0.077 0.000 2.672 53 L HA -0.013 4.327 4.340 -0.001 0.000 0.236 53 L C 1.809 178.740 176.870 0.102 0.000 1.186 53 L CA -0.268 54.621 54.840 0.081 0.000 0.977 53 L CB -0.368 41.720 42.059 0.049 0.000 1.203 53 L HN 0.314 nan 8.230 nan 0.000 0.448 54 L N 0.300 121.596 121.223 0.123 0.000 2.109 54 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 54 L C 2.284 179.242 176.870 0.147 0.000 1.086 54 L CA 0.921 55.831 54.840 0.116 0.000 0.760 54 L CB -0.227 41.891 42.059 0.097 0.000 0.910 54 L HN 0.370 nan 8.230 nan 0.000 0.437 55 A N -1.657 121.276 122.820 0.188 0.000 2.411 55 A HA 0.147 4.466 4.320 -0.001 0.000 0.251 55 A C 1.450 179.204 177.584 0.285 0.000 1.317 55 A CA 0.409 52.575 52.037 0.215 0.000 0.904 55 A CB -0.348 18.691 19.000 0.065 0.000 0.993 55 A HN 0.302 nan 8.150 nan 0.000 0.504 56 T N -1.028 113.617 114.554 0.150 0.000 3.010 56 T HA 0.027 4.377 4.350 -0.001 0.000 0.252 56 T C 1.922 176.534 174.700 -0.146 0.000 0.963 56 T CA 0.445 62.530 62.100 -0.025 0.000 0.952 56 T CB 0.012 68.902 68.868 0.037 0.000 1.182 56 T HN 0.734 nan 8.240 nan 0.000 0.495 57 R N 2.092 122.576 120.500 -0.026 0.000 2.148 57 R HA -0.093 4.247 4.340 -0.001 0.000 0.227 57 R C 2.296 178.576 176.300 -0.034 0.000 1.103 57 R CA 1.632 57.719 56.100 -0.022 0.000 0.983 57 R CB -1.012 29.309 30.300 0.034 0.000 0.874 57 R HN 0.582 nan 8.270 nan 0.000 0.451 58 H N 1.545 120.623 119.070 0.013 0.000 2.422 58 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 58 H C 1.772 177.103 175.328 0.006 0.000 1.098 58 H CA 1.377 57.427 56.048 0.004 0.000 1.315 58 H CB -0.356 29.405 29.762 -0.001 0.000 1.382 58 H HN 0.298 nan 8.280 nan 0.000 0.523 59 L N 1.562 122.384 121.223 -0.668 0.000 2.265 59 L HA -0.097 4.243 4.340 -0.001 0.000 0.215 59 L C 2.312 179.097 176.870 -0.141 0.000 1.117 59 L CA 1.028 55.645 54.840 -0.372 0.000 0.782 59 L CB -0.085 41.756 42.059 -0.364 0.000 0.914 59 L HN 0.276 nan 8.230 nan 0.000 0.441 60 V N -4.156 115.694 119.914 -0.107 0.000 3.376 60 V HA 0.546 4.666 4.120 -0.001 0.000 0.313 60 V C 1.187 177.263 176.094 -0.029 0.000 1.393 60 V CA 0.247 62.516 62.300 -0.051 0.000 1.125 60 V CB -0.145 31.654 31.823 -0.040 0.000 1.037 60 V HN 0.418 nan 8.190 nan 0.000 0.440 61 G N 0.523 109.312 108.800 -0.019 0.000 2.141 61 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.231 61 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.231 61 G C -0.128 174.765 174.900 -0.012 0.000 0.984 61 G CA 0.170 45.267 45.100 -0.004 0.000 0.660 61 G HN 0.639 nan 8.290 nan 0.000 0.525 62 D N 1.255 121.650 120.400 -0.007 0.000 2.441 62 D HA 0.424 5.063 4.640 -0.001 0.000 0.221 62 D C 1.231 177.545 176.300 0.023 0.000 1.156 62 D CA -0.026 53.963 54.000 -0.018 0.000 0.896 62 D CB 0.283 41.078 40.800 -0.007 0.000 1.028 62 D HN 0.478 nan 8.370 nan 0.000 0.509 63 D N 1.687 122.090 120.400 0.005 0.000 2.339 63 D HA 0.188 4.827 4.640 -0.001 0.000 0.217 63 D C 1.404 177.719 176.300 0.025 0.000 1.050 63 D CA 0.298 54.316 54.000 0.030 0.000 0.856 63 D CB 0.289 41.101 40.800 0.020 0.000 0.922 63 D HN 0.437 nan 8.370 nan 0.000 0.518 64 G N -0.487 108.319 108.800 0.009 0.000 2.213 64 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.236 64 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.236 64 G C 0.506 175.464 174.900 0.096 0.000 0.991 64 G CA 0.200 45.346 45.100 0.077 0.000 0.629 64 G HN 0.413 nan 8.290 nan 0.000 0.517 65 T N 0.871 115.421 114.554 -0.006 0.000 2.930 65 T HA 0.526 4.875 4.350 -0.001 0.000 0.306 65 T C -0.470 174.169 174.700 -0.102 0.000 1.045 65 T CA 0.606 62.718 62.100 0.019 0.000 1.134 65 T CB 1.002 69.871 68.868 0.002 0.000 0.961 65 T HN 0.260 nan 8.240 nan 0.000 0.545 66 Y N 0.541 120.867 120.300 0.042 0.000 2.545 66 Y HA 0.593 5.143 4.550 -0.001 0.000 0.348 66 Y C 0.025 175.964 175.900 0.066 0.000 1.002 66 Y CA -0.893 57.237 58.100 0.049 0.000 1.039 66 Y CB 1.969 40.444 38.460 0.025 0.000 1.271 66 Y HN 0.542 nan 8.280 nan 0.000 0.467 67 V N -1.097 118.969 119.914 0.252 0.000 3.159 67 V HA 0.846 4.966 4.120 -0.001 0.000 0.308 67 V C -0.613 175.644 176.094 0.271 0.000 1.190 67 V CA -1.056 61.368 62.300 0.207 0.000 1.037 67 V CB 1.515 33.434 31.823 0.161 0.000 1.060 67 V HN 0.767 nan 8.190 nan 0.000 0.437 68 S N 1.287 117.116 115.700 0.215 0.000 2.617 68 S HA 0.759 5.228 4.470 -0.001 0.000 0.283 68 S C 1.272 175.982 174.600 0.184 0.000 1.189 68 S CA -0.029 58.316 58.200 0.242 0.000 1.036 68 S CB 1.506 64.791 63.200 0.142 0.000 1.014 68 S HN 2.110 nan 8.310 nan 0.000 0.522 69 A N 1.967 124.878 122.820 0.152 0.000 1.948 69 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 69 A C 2.287 179.891 177.584 0.033 0.000 1.177 69 A CA 1.763 53.796 52.037 -0.006 0.000 0.636 69 A CB -0.831 18.157 19.000 -0.020 0.000 0.815 69 A HN 0.934 nan 8.150 nan 0.000 0.449 70 R N -0.472 120.063 120.500 0.058 0.000 2.066 70 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 70 R C 2.129 178.460 176.300 0.051 0.000 1.131 70 R CA 1.691 57.820 56.100 0.048 0.000 0.955 70 R CB -0.263 30.064 30.300 0.045 0.000 0.851 70 R HN 0.701 nan 8.270 nan 0.000 0.432 71 E N 0.198 120.436 120.200 0.063 0.000 2.085 71 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 71 E C 1.995 178.645 176.600 0.082 0.000 0.994 71 E CA 1.654 58.091 56.400 0.060 0.000 0.801 71 E CB -0.140 29.604 29.700 0.073 0.000 0.743 71 E HN 0.377 nan 8.360 nan 0.000 0.453 72 I N 0.491 121.131 120.570 0.117 0.000 2.127 72 I HA -0.322 3.847 4.170 -0.001 0.000 0.241 72 I C 2.648 178.878 176.117 0.187 0.000 1.075 72 I CA 1.044 62.462 61.300 0.197 0.000 1.334 72 I CB -0.428 37.627 38.000 0.092 0.000 1.040 72 I HN 0.082 nan 8.210 nan 0.000 0.405 73 S N 0.338 116.095 115.700 0.094 0.000 2.372 73 S HA -0.278 4.192 4.470 -0.001 0.000 0.227 73 S C 1.936 176.571 174.600 0.058 0.000 1.044 73 S CA 2.098 60.339 58.200 0.069 0.000 1.050 73 S CB -0.272 62.952 63.200 0.040 0.000 0.901 73 S HN 0.462 nan 8.310 nan 0.000 0.447 74 E N 0.207 120.428 120.200 0.035 0.000 2.051 74 E HA -0.041 4.309 4.350 -0.001 0.000 0.189 74 E C 2.059 178.633 176.600 -0.044 0.000 0.979 74 E CA 1.042 57.442 56.400 0.001 0.000 0.803 74 E CB -0.180 29.518 29.700 -0.004 0.000 0.761 74 E HN 0.455 nan 8.360 nan 0.000 0.451 75 N N 0.072 118.719 118.700 -0.088 0.000 2.188 75 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 75 N C 0.925 176.145 175.510 -0.483 0.000 1.018 75 N CA 1.101 53.970 53.050 -0.302 0.000 0.858 75 N CB -0.050 38.195 38.487 -0.403 0.000 0.989 75 N HN 0.261 nan 8.380 nan 0.000 0.426 76 Y N -0.691 119.607 120.300 -0.003 0.000 2.467 76 Y HA 0.326 4.876 4.550 -0.001 0.000 0.250 76 Y C 1.352 177.248 175.900 -0.006 0.000 1.155 76 Y CA -0.201 57.896 58.100 -0.006 0.000 1.249 76 Y CB 0.259 38.715 38.460 -0.007 0.000 1.146 76 Y HN -0.010 nan 8.280 nan 0.000 0.524 77 G N 1.620 110.463 108.800 0.071 0.000 2.323 77 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.292 77 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.292 77 G C -0.101 174.832 174.900 0.056 0.000 1.040 77 G CA 0.455 45.582 45.100 0.045 0.000 0.942 77 G HN 0.396 nan 8.290 nan 0.000 0.506 78 V N -3.086 116.870 119.914 0.070 0.000 2.769 78 V HA 0.804 4.923 4.120 -0.001 0.000 0.312 78 V C 0.414 176.529 176.094 0.036 0.000 1.058 78 V CA -1.245 61.086 62.300 0.051 0.000 0.952 78 V CB 2.073 33.928 31.823 0.054 0.000 1.019 78 V HN 0.260 nan 8.190 nan 0.000 0.445 79 D N 1.640 122.056 120.400 0.027 0.000 2.487 79 D HA 0.009 4.649 4.640 -0.001 0.000 0.243 79 D C 0.653 176.963 176.300 0.018 0.000 1.154 79 D CA 0.104 54.116 54.000 0.021 0.000 0.876 79 D CB 1.291 42.102 40.800 0.018 0.000 1.161 79 D HN 0.687 nan 8.370 nan 0.000 0.478 80 L N 4.458 125.691 121.223 0.017 0.000 2.056 80 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 80 L C 1.844 178.719 176.870 0.009 0.000 1.078 80 L CA 1.672 56.520 54.840 0.013 0.000 0.749 80 L CB -0.378 41.691 42.059 0.017 0.000 0.901 80 L HN 0.445 nan 8.230 nan 0.000 0.433 81 E N -0.396 119.811 120.200 0.011 0.000 2.047 81 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 81 E C 2.193 178.797 176.600 0.007 0.000 0.987 81 E CA 1.393 57.798 56.400 0.010 0.000 0.799 81 E CB -0.793 28.914 29.700 0.011 0.000 0.752 81 E HN 0.433 nan 8.360 nan 0.000 0.449 82 L N 1.245 122.473 121.223 0.009 0.000 2.042 82 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 82 L C 2.364 179.235 176.870 0.002 0.000 1.076 82 L CA 1.282 56.127 54.840 0.009 0.000 0.749 82 L CB -0.709 41.359 42.059 0.016 0.000 0.893 82 L HN 0.121 nan 8.230 nan 0.000 0.432 83 L N -0.506 120.715 121.223 -0.003 0.000 2.042 83 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 83 L C 2.446 179.295 176.870 -0.035 0.000 1.076 83 L CA 1.902 56.729 54.840 -0.021 0.000 0.749 83 L CB -0.708 41.337 42.059 -0.024 0.000 0.893 83 L HN 0.465 nan 8.230 nan 0.000 0.432 84 Q N -0.966 118.821 119.800 -0.022 0.000 2.230 84 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 84 Q C 2.253 178.251 176.000 -0.004 0.000 0.963 84 Q CA 1.086 56.880 55.803 -0.015 0.000 0.866 84 Q CB -0.059 28.682 28.738 0.004 0.000 0.931 84 Q HN 0.574 nan 8.270 nan 0.000 0.452 85 R N 0.001 120.500 120.500 -0.002 0.000 2.081 85 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 85 R C 2.312 178.608 176.300 -0.006 0.000 1.131 85 R CA 1.258 57.357 56.100 -0.001 0.000 0.960 85 R CB -0.368 29.932 30.300 0.000 0.000 0.856 85 R HN 0.076 nan 8.270 nan 0.000 0.436 86 V N 1.424 121.331 119.914 -0.012 0.000 2.307 86 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 86 V C 2.305 178.388 176.094 -0.019 0.000 1.045 86 V CA 1.732 64.021 62.300 -0.018 0.000 1.024 86 V CB -0.520 31.292 31.823 -0.019 0.000 0.651 86 V HN 0.355 nan 8.190 nan 0.000 0.449 87 Q N -0.306 119.479 119.800 -0.025 0.000 2.096 87 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 87 Q C 2.484 178.496 176.000 0.020 0.000 0.982 87 Q CA 1.758 57.554 55.803 -0.012 0.000 0.850 87 Q CB -0.258 28.457 28.738 -0.040 0.000 0.901 87 Q HN 0.590 nan 8.270 nan 0.000 0.422 88 R N 0.167 120.678 120.500 0.018 0.000 2.091 88 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 88 R C 2.274 178.580 176.300 0.010 0.000 1.136 88 R CA 1.260 57.373 56.100 0.021 0.000 0.959 88 R CB -0.393 29.916 30.300 0.016 0.000 0.856 88 R HN 0.217 nan 8.270 nan 0.000 0.437 89 A N 0.588 123.408 122.820 0.000 0.000 1.930 89 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 89 A C 2.344 179.922 177.584 -0.008 0.000 1.175 89 A CA 1.162 53.195 52.037 -0.007 0.000 0.627 89 A CB -0.374 18.616 19.000 -0.016 0.000 0.815 89 A HN 0.111 nan 8.150 nan 0.000 0.443 90 V N -0.505 119.405 119.914 -0.006 0.000 2.358 90 V HA 0.048 4.167 4.120 -0.001 0.000 0.246 90 V C 1.927 178.023 176.094 0.003 0.000 1.047 90 V CA 1.564 63.862 62.300 -0.004 0.000 1.035 90 V CB -1.518 30.305 31.823 -0.000 0.000 0.658 90 V HN 1.227 nan 8.190 nan 0.000 0.452 91 G N -0.366 108.443 108.800 0.014 0.000 2.256 91 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.272 91 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.272 91 G C 0.381 175.293 174.900 0.019 0.000 1.076 91 G CA 0.603 45.712 45.100 0.016 0.000 0.882 91 G HN 0.454 nan 8.290 nan 0.000 0.497 92 L N -1.201 120.044 121.223 0.036 0.000 2.642 92 L HA 0.566 4.905 4.340 -0.001 0.000 0.233 92 L C 1.471 178.371 176.870 0.050 0.000 1.077 92 L CA 0.843 55.706 54.840 0.038 0.000 0.879 92 L CB 0.348 42.432 42.059 0.041 0.000 1.151 92 L HN 0.522 nan 8.230 nan 0.000 0.495 93 A N -0.670 122.191 122.820 0.069 0.000 2.355 93 A HA 0.580 4.900 4.320 -0.001 0.000 0.317 93 A C 0.174 177.778 177.584 0.033 0.000 1.094 93 A CA -0.483 51.579 52.037 0.041 0.000 0.764 93 A CB 1.367 20.376 19.000 0.015 0.000 1.230 93 A HN -0.024 nan 8.150 nan 0.000 0.448 94 R N 0.538 121.040 120.500 0.004 0.000 2.275 94 R HA 0.139 4.478 4.340 -0.001 0.000 0.199 94 R C 0.106 176.411 176.300 0.008 0.000 0.989 94 R CA 0.440 56.544 56.100 0.008 0.000 1.016 94 R CB -0.216 30.083 30.300 -0.002 0.000 0.918 94 R HN 0.487 nan 8.270 nan 0.000 0.473 95 V N 1.435 121.344 119.914 -0.008 0.000 2.406 95 V HA 0.169 4.289 4.120 -0.001 0.000 0.272 95 V C -0.003 176.123 176.094 0.054 0.000 1.043 95 V CA -0.575 61.726 62.300 0.001 0.000 0.915 95 V CB 1.604 33.407 31.823 -0.033 0.000 0.988 95 V HN -0.006 nan 8.190 nan 0.000 0.466 96 D N 3.525 123.957 120.400 0.054 0.000 2.930 96 D HA 0.248 4.887 4.640 -0.001 0.000 0.304 96 D C -0.725 175.610 176.300 0.058 0.000 1.298 96 D CA -0.094 53.947 54.000 0.069 0.000 0.949 96 D CB 0.503 41.331 40.800 0.047 0.000 1.013 96 D HN 0.707 nan 8.370 nan 0.000 0.510 97 D N 0.217 120.659 120.400 0.071 0.000 2.696 97 D HA 0.287 4.926 4.640 -0.001 0.000 0.251 97 D C -1.729 174.620 176.300 0.082 0.000 1.188 97 D CA -1.978 52.056 54.000 0.057 0.000 0.876 97 D CB 2.258 43.081 40.800 0.039 0.000 1.334 97 D HN -0.116 nan 8.370 nan 0.000 0.540 98 P HA -0.097 nan 4.420 nan 0.000 0.217 98 P C 0.215 177.565 177.300 0.083 0.000 1.148 98 P CA 1.070 64.214 63.100 0.072 0.000 0.828 98 P CB 0.361 32.090 31.700 0.047 0.000 0.783 99 D N -1.273 119.167 120.400 0.067 0.000 2.369 99 D HA 0.144 4.784 4.640 -0.001 0.000 0.211 99 D C 0.680 177.015 176.300 0.058 0.000 1.077 99 D CA 0.022 54.057 54.000 0.060 0.000 0.842 99 D CB 0.199 41.023 40.800 0.040 0.000 0.947 99 D HN 0.071 nan 8.370 nan 0.000 0.509 100 A N 1.229 124.084 122.820 0.059 0.000 2.491 100 A HA 0.211 4.530 4.320 -0.001 0.000 0.261 100 A C 0.612 178.221 177.584 0.041 0.000 1.101 100 A CA -0.133 51.922 52.037 0.029 0.000 0.772 100 A CB 0.368 19.371 19.000 0.006 0.000 1.043 100 A HN -0.024 nan 8.150 nan 0.000 0.501 101 V N 4.858 124.786 119.914 0.025 0.000 2.071 101 V HA 0.138 4.258 4.120 -0.001 0.000 0.254 101 V C 0.904 177.003 176.094 0.008 0.000 1.456 101 V CA 0.727 63.065 62.300 0.062 0.000 1.383 101 V CB -0.226 31.634 31.823 0.061 0.000 1.433 101 V HN 0.989 nan 8.190 nan 0.000 0.499 102 V N -1.106 118.764 119.914 -0.072 0.000 3.276 102 V HA 0.418 4.538 4.120 -0.001 0.000 0.319 102 V C 0.361 176.410 176.094 -0.075 0.000 1.476 102 V CA -0.174 62.039 62.300 -0.144 0.000 1.097 102 V CB -0.320 31.342 31.823 -0.268 0.000 0.988 102 V HN 0.646 nan 8.190 nan 0.000 0.473 103 H N 1.492 120.748 119.070 0.310 0.000 2.476 103 H HA 0.580 5.135 4.556 -0.001 0.000 0.328 103 H C -0.045 175.281 175.328 -0.003 0.000 1.073 103 H CA -0.629 55.517 56.048 0.163 0.000 1.229 103 H CB 1.635 31.444 29.762 0.078 0.000 1.432 103 H HN 0.276 nan 8.280 nan 0.000 0.477 104 M N 2.228 121.746 119.600 -0.136 0.000 2.251 104 M HA -0.046 4.434 4.480 -0.001 0.000 0.343 104 M C 1.990 178.186 176.300 -0.173 0.000 1.245 104 M CA 0.459 55.482 55.300 -0.461 0.000 1.061 104 M CB 1.028 33.424 32.600 -0.339 0.000 1.723 104 M HN 0.612 nan 8.290 nan 0.000 0.449 105 R N 2.643 123.040 120.500 -0.173 0.000 2.113 105 R HA -0.221 4.118 4.340 -0.001 0.000 0.244 105 R C 1.918 178.188 176.300 -0.050 0.000 1.142 105 R CA 2.368 58.439 56.100 -0.048 0.000 0.953 105 R CB -0.252 30.041 30.300 -0.011 0.000 0.860 105 R HN 0.900 nan 8.270 nan 0.000 0.438 106 A N 0.579 123.357 122.820 -0.070 0.000 2.015 106 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 106 A C 1.516 179.058 177.584 -0.069 0.000 1.163 106 A CA 1.735 53.734 52.037 -0.064 0.000 0.646 106 A CB -0.301 18.669 19.000 -0.051 0.000 0.806 106 A HN 0.392 nan 8.150 nan 0.000 0.448 107 D N -0.273 120.092 120.400 -0.058 0.000 2.183 107 D HA -0.033 4.606 4.640 -0.001 0.000 0.203 107 D C 2.043 178.307 176.300 -0.060 0.000 0.969 107 D CA 1.338 55.315 54.000 -0.038 0.000 0.842 107 D CB -0.552 40.252 40.800 0.005 0.000 0.957 107 D HN 0.423 nan 8.370 nan 0.000 0.484 108 G N 0.746 109.505 108.800 -0.067 0.000 2.394 108 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 108 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 108 G C 1.493 176.279 174.900 -0.190 0.000 1.165 108 G CA 0.279 45.316 45.100 -0.104 0.000 0.784 108 G HN 0.249 nan 8.290 nan 0.000 0.535 109 E N 0.693 120.734 120.200 -0.265 0.000 2.058 109 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 109 E C 2.952 179.397 176.600 -0.258 0.000 0.997 109 E CA 0.850 56.984 56.400 -0.443 0.000 0.801 109 E CB -0.218 29.251 29.700 -0.386 0.000 0.746 109 E HN 0.388 nan 8.360 nan 0.000 0.450 110 A N 1.689 124.419 122.820 -0.150 0.000 1.883 110 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 110 A C 2.444 179.987 177.584 -0.068 0.000 1.186 110 A CA 1.894 53.881 52.037 -0.084 0.000 0.624 110 A CB -0.750 18.217 19.000 -0.054 0.000 0.822 110 A HN 0.304 nan 8.150 nan 0.000 0.444 111 A N -0.297 122.474 122.820 -0.081 0.000 1.978 111 A HA 0.143 4.463 4.320 -0.001 0.000 0.220 111 A C 2.406 179.956 177.584 -0.056 0.000 1.170 111 A CA 2.014 54.011 52.037 -0.065 0.000 0.636 111 A CB -0.883 18.064 19.000 -0.087 0.000 0.810 111 A HN 1.141 nan 8.150 nan 0.000 0.448 112 A N -0.356 122.404 122.820 -0.100 0.000 2.121 112 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 112 A C 2.107 179.668 177.584 -0.038 0.000 1.154 112 A CA 1.149 53.137 52.037 -0.082 0.000 0.679 112 A CB -0.408 18.486 19.000 -0.176 0.000 0.795 112 A HN 0.573 nan 8.150 nan 0.000 0.458 113 R N -0.421 120.064 120.500 -0.025 0.000 2.189 113 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 113 R C 2.301 178.687 176.300 0.143 0.000 1.092 113 R CA 0.921 57.040 56.100 0.031 0.000 0.989 113 R CB -0.372 29.970 30.300 0.069 0.000 0.876 113 R HN 0.499 nan 8.270 nan 0.000 0.457 114 A N 1.054 123.970 122.820 0.160 0.000 1.972 114 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 114 A C 2.072 179.796 177.584 0.233 0.000 1.169 114 A CA 1.263 53.450 52.037 0.251 0.000 0.635 114 A CB -0.394 18.664 19.000 0.097 0.000 0.810 114 A HN 0.360 nan 8.150 nan 0.000 0.446 115 Q N -0.825 119.041 119.800 0.110 0.000 2.224 115 Q HA -0.209 4.131 4.340 -0.001 0.000 0.203 115 Q C 2.128 178.158 176.000 0.050 0.000 0.970 115 Q CA 1.504 57.350 55.803 0.073 0.000 0.865 115 Q CB -0.063 28.699 28.738 0.040 0.000 0.922 115 Q HN 0.455 nan 8.270 nan 0.000 0.445 116 R N -0.107 120.389 120.500 -0.007 0.000 2.115 116 R HA -0.093 4.247 4.340 -0.001 0.000 0.230 116 R C 1.479 177.682 176.300 -0.161 0.000 1.111 116 R CA 1.491 57.516 56.100 -0.126 0.000 0.976 116 R CB -0.664 29.488 30.300 -0.247 0.000 0.870 116 R HN 0.346 nan 8.270 nan 0.000 0.445 117 F N -0.867 119.082 119.950 -0.002 0.000 2.186 117 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 117 F C 2.264 178.063 175.800 -0.002 0.000 1.090 117 F CA 1.112 59.110 58.000 -0.003 0.000 1.307 117 F CB -0.310 38.685 39.000 -0.008 0.000 1.019 117 F HN -0.166 nan 8.300 nan 0.000 0.489 118 V N -0.241 119.776 119.914 0.171 0.000 2.453 118 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 118 V C 1.771 177.897 176.094 0.054 0.000 1.048 118 V CA 1.712 64.070 62.300 0.095 0.000 1.049 118 V CB -0.553 31.314 31.823 0.074 0.000 0.672 118 V HN 0.287 nan 8.190 nan 0.000 0.457 119 E N -0.252 119.967 120.200 0.031 0.000 2.515 119 E HA -0.029 4.321 4.350 -0.001 0.000 0.201 119 E C 1.602 178.206 176.600 0.006 0.000 1.071 119 E CA 0.418 56.825 56.400 0.011 0.000 0.880 119 E CB 0.005 29.701 29.700 -0.006 0.000 0.828 119 E HN 0.512 nan 8.360 nan 0.000 0.540 120 L N -1.024 120.210 121.223 0.017 0.000 2.693 120 L HA 0.238 4.578 4.340 -0.001 0.000 0.235 120 L C 1.201 178.091 176.870 0.034 0.000 1.127 120 L CA 0.191 55.042 54.840 0.018 0.000 0.914 120 L CB 0.645 42.712 42.059 0.014 0.000 1.193 120 L HN 0.295 nan 8.230 nan 0.000 0.502 121 G N 0.004 108.827 108.800 0.038 0.000 2.179 121 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 121 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 121 G C 0.253 175.178 174.900 0.042 0.000 0.990 121 G CA -0.492 44.628 45.100 0.035 0.000 0.646 121 G HN 0.129 nan 8.290 nan 0.000 0.517 122 L N 1.405 122.666 121.223 0.063 0.000 2.453 122 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 122 L C 0.988 177.883 176.870 0.043 0.000 1.182 122 L CA -0.555 54.321 54.840 0.060 0.000 0.858 122 L CB 0.503 42.617 42.059 0.091 0.000 1.120 122 L HN 0.270 nan 8.230 nan 0.000 0.474 123 N N 4.334 123.049 118.700 0.025 0.000 2.468 123 N HA 0.034 4.774 4.740 -0.001 0.000 0.265 123 N C -1.834 173.685 175.510 0.014 0.000 1.199 123 N CA -1.152 51.908 53.050 0.016 0.000 0.928 123 N CB 1.641 40.132 38.487 0.008 0.000 1.059 123 N HN 0.310 nan 8.380 nan 0.000 0.467 124 P HA -0.078 nan 4.420 nan 0.000 0.218 124 P C 0.422 177.723 177.300 0.001 0.000 1.148 124 P CA 1.036 64.144 63.100 0.014 0.000 0.822 124 P CB 0.355 32.065 31.700 0.016 0.000 0.784 125 D N -0.898 119.502 120.400 -0.001 0.000 2.117 125 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 125 D C 2.096 178.387 176.300 -0.015 0.000 0.982 125 D CA 1.034 55.030 54.000 -0.006 0.000 0.828 125 D CB -0.482 40.316 40.800 -0.004 0.000 0.967 125 D HN 0.150 nan 8.370 nan 0.000 0.464 126 Q N 0.473 120.263 119.800 -0.016 0.000 2.079 126 Q HA -0.058 4.282 4.340 -0.001 0.000 0.200 126 Q C 2.579 178.550 176.000 -0.048 0.000 0.974 126 Q CA 0.444 56.230 55.803 -0.028 0.000 0.840 126 Q CB -0.647 28.077 28.738 -0.023 0.000 0.898 126 Q HN 0.216 nan 8.270 nan 0.000 0.430 127 V N 0.523 120.409 119.914 -0.046 0.000 2.255 127 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 127 V C 2.521 178.569 176.094 -0.077 0.000 1.051 127 V CA 1.600 63.852 62.300 -0.079 0.000 1.018 127 V CB -0.758 31.044 31.823 -0.037 0.000 0.641 127 V HN 0.102 nan 8.190 nan 0.000 0.445 128 V N -0.355 119.533 119.914 -0.043 0.000 2.392 128 V HA -0.253 3.866 4.120 -0.001 0.000 0.249 128 V C 2.355 178.424 176.094 -0.041 0.000 1.059 128 V CA 2.156 64.435 62.300 -0.036 0.000 1.051 128 V CB -0.590 31.222 31.823 -0.019 0.000 0.658 128 V HN 0.519 nan 8.190 nan 0.000 0.455 129 L N -0.128 121.071 121.223 -0.040 0.000 2.056 129 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 129 L C 2.372 179.210 176.870 -0.052 0.000 1.078 129 L CA 1.752 56.569 54.840 -0.038 0.000 0.749 129 L CB -0.536 41.504 42.059 -0.032 0.000 0.901 129 L HN 0.125 nan 8.230 nan 0.000 0.433 130 V N -0.963 118.906 119.914 -0.075 0.000 2.324 130 V HA -0.324 3.796 4.120 -0.001 0.000 0.250 130 V C 2.537 178.573 176.094 -0.097 0.000 1.060 130 V CA 1.771 64.012 62.300 -0.099 0.000 1.042 130 V CB -0.677 31.056 31.823 -0.149 0.000 0.650 130 V HN 0.365 nan 8.190 nan 0.000 0.450 131 V N -0.197 119.659 119.914 -0.095 0.000 2.255 131 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 131 V C 2.556 178.619 176.094 -0.051 0.000 1.051 131 V CA 2.548 64.801 62.300 -0.078 0.000 1.018 131 V CB -0.800 30.985 31.823 -0.064 0.000 0.641 131 V HN 0.487 nan 8.190 nan 0.000 0.445 132 R N -0.306 120.170 120.500 -0.041 0.000 2.091 132 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 132 R C 2.155 178.442 176.300 -0.022 0.000 1.136 132 R CA 1.925 58.009 56.100 -0.026 0.000 0.959 132 R CB -0.284 30.003 30.300 -0.021 0.000 0.856 132 R HN 0.427 nan 8.270 nan 0.000 0.437 133 V N 0.892 120.788 119.914 -0.030 0.000 2.407 133 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 133 V C 2.329 178.410 176.094 -0.021 0.000 1.041 133 V CA 1.345 63.632 62.300 -0.022 0.000 1.040 133 V CB -0.322 31.483 31.823 -0.030 0.000 0.671 133 V HN 0.321 nan 8.190 nan 0.000 0.455 134 L N 0.186 121.385 121.223 -0.039 0.000 2.017 134 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 134 L C 2.782 179.638 176.870 -0.023 0.000 1.073 134 L CA 1.692 56.509 54.840 -0.039 0.000 0.745 134 L CB -0.767 41.255 42.059 -0.062 0.000 0.894 134 L HN 0.367 nan 8.230 nan 0.000 0.432 135 A N -0.172 122.633 122.820 -0.025 0.000 1.892 135 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 135 A C 2.145 179.722 177.584 -0.012 0.000 1.188 135 A CA 2.029 54.055 52.037 -0.020 0.000 0.631 135 A CB -0.527 18.460 19.000 -0.021 0.000 0.822 135 A HN 0.502 nan 8.150 nan 0.000 0.447 136 E N -1.013 119.188 120.200 0.002 0.000 2.072 136 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 136 E C 2.196 178.859 176.600 0.105 0.000 0.985 136 E CA 0.737 57.156 56.400 0.032 0.000 0.801 136 E CB -0.388 29.345 29.700 0.055 0.000 0.750 136 E HN 0.623 nan 8.360 nan 0.000 0.452 137 G N 1.354 110.201 108.800 0.078 0.000 2.422 137 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 137 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 137 G C 1.592 176.539 174.900 0.078 0.000 1.146 137 G CA 0.394 45.547 45.100 0.089 0.000 0.769 137 G HN 0.081 nan 8.290 nan 0.000 0.547 138 L N 1.352 122.595 121.223 0.033 0.000 2.179 138 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 138 L C 3.279 180.152 176.870 0.005 0.000 1.096 138 L CA 1.198 56.048 54.840 0.017 0.000 0.779 138 L CB -0.279 41.780 42.059 -0.001 0.000 0.922 138 L HN 0.419 nan 8.230 nan 0.000 0.443 139 S N -1.297 114.386 115.700 -0.029 0.000 2.382 139 S HA -0.228 4.241 4.470 -0.001 0.000 0.228 139 S C 1.746 176.273 174.600 -0.122 0.000 1.027 139 S CA 1.125 59.269 58.200 -0.094 0.000 0.991 139 S CB -0.579 62.523 63.200 -0.162 0.000 0.823 139 S HN 0.479 nan 8.310 nan 0.000 0.469 140 H N 1.938 121.006 119.070 -0.004 0.000 2.326 140 H HA 0.226 4.781 4.556 -0.001 0.000 0.301 140 H C 2.642 177.968 175.328 -0.003 0.000 1.081 140 H CA 1.490 57.534 56.048 -0.006 0.000 1.334 140 H CB -0.535 29.220 29.762 -0.011 0.000 1.385 140 H HN 0.564 nan 8.280 nan 0.000 0.504 141 A N 1.092 123.983 122.820 0.117 0.000 1.883 141 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 141 A C 2.546 180.158 177.584 0.047 0.000 1.186 141 A CA 1.789 53.865 52.037 0.065 0.000 0.624 141 A CB -1.257 17.769 19.000 0.045 0.000 0.822 141 A HN 0.493 nan 8.150 nan 0.000 0.444 142 A N -0.557 122.281 122.820 0.031 0.000 1.940 142 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 142 A C 1.981 179.582 177.584 0.028 0.000 1.176 142 A CA 2.301 54.350 52.037 0.020 0.000 0.631 142 A CB -0.475 18.526 19.000 0.002 0.000 0.814 142 A HN 0.565 nan 8.150 nan 0.000 0.446 143 E N -0.016 120.201 120.200 0.028 0.000 2.107 143 E HA 0.039 4.388 4.350 -0.001 0.000 0.191 143 E C 1.963 178.608 176.600 0.076 0.000 0.982 143 E CA 1.292 57.718 56.400 0.044 0.000 0.809 143 E CB -0.420 29.297 29.700 0.028 0.000 0.756 143 E HN 0.470 nan 8.360 nan 0.000 0.459 144 A N 0.111 122.971 122.820 0.068 0.000 1.969 144 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 144 A C 2.204 179.844 177.584 0.095 0.000 1.169 144 A CA 1.469 53.548 52.037 0.071 0.000 0.635 144 A CB -0.455 18.572 19.000 0.045 0.000 0.810 144 A HN 0.322 nan 8.150 nan 0.000 0.445 145 M N -1.416 118.226 119.600 0.071 0.000 2.132 145 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 145 M C 2.398 178.737 176.300 0.066 0.000 1.065 145 M CA 1.628 56.964 55.300 0.060 0.000 1.122 145 M CB -0.265 32.358 32.600 0.038 0.000 1.365 145 M HN 0.495 nan 8.290 nan 0.000 0.411 146 R N -0.316 120.226 120.500 0.070 0.000 2.073 146 R HA -0.221 4.118 4.340 -0.001 0.000 0.234 146 R C 2.199 178.543 176.300 0.074 0.000 1.134 146 R CA 1.867 58.002 56.100 0.058 0.000 0.952 146 R CB -0.497 29.836 30.300 0.055 0.000 0.850 146 R HN 0.372 nan 8.270 nan 0.000 0.433 147 Y N 1.168 121.470 120.300 0.004 0.000 2.224 147 Y HA -0.180 4.370 4.550 -0.001 0.000 0.289 147 Y C 2.241 178.142 175.900 0.002 0.000 1.146 147 Y CA 2.238 60.340 58.100 0.004 0.000 1.182 147 Y CB -0.169 38.294 38.460 0.006 0.000 0.983 147 Y HN 0.086 nan 8.280 nan 0.000 0.524 148 T N 0.318 114.984 114.554 0.187 0.000 2.746 148 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 148 T C 2.072 176.779 174.700 0.011 0.000 1.039 148 T CA 1.412 63.574 62.100 0.104 0.000 1.142 148 T CB -0.704 68.218 68.868 0.089 0.000 0.866 148 T HN 0.497 nan 8.240 nan 0.000 0.444 149 A N 1.278 124.098 122.820 -0.000 0.000 1.873 149 A HA 0.037 4.357 4.320 -0.001 0.000 0.215 149 A C 2.325 179.872 177.584 -0.061 0.000 1.186 149 A CA 1.148 53.171 52.037 -0.022 0.000 0.616 149 A CB -0.900 18.093 19.000 -0.012 0.000 0.823 149 A HN 0.462 nan 8.150 nan 0.000 0.442 150 L N -0.812 120.350 121.223 -0.101 0.000 2.043 150 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 150 L C 2.649 179.412 176.870 -0.179 0.000 1.075 150 L CA 2.017 56.767 54.840 -0.151 0.000 0.752 150 L CB -0.593 41.338 42.059 -0.213 0.000 0.891 150 L HN 0.592 nan 8.230 nan 0.000 0.432 151 E N 0.244 120.305 120.200 -0.231 0.000 2.085 151 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 151 E C 2.165 178.710 176.600 -0.091 0.000 0.994 151 E CA 1.451 57.744 56.400 -0.179 0.000 0.801 151 E CB -0.034 29.580 29.700 -0.143 0.000 0.743 151 E HN 0.457 nan 8.360 nan 0.000 0.453 152 A N 0.047 122.828 122.820 -0.066 0.000 1.968 152 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 152 A C 2.097 179.653 177.584 -0.046 0.000 1.169 152 A CA 1.106 53.118 52.037 -0.041 0.000 0.638 152 A CB -0.301 18.683 19.000 -0.025 0.000 0.812 152 A HN 0.329 nan 8.150 nan 0.000 0.446 153 I N -0.675 119.861 120.570 -0.057 0.000 2.494 153 I HA -0.012 4.158 4.170 -0.001 0.000 0.250 153 I C 0.444 176.523 176.117 -0.063 0.000 1.112 153 I CA 0.223 61.489 61.300 -0.056 0.000 1.438 153 I CB -0.078 37.889 38.000 -0.056 0.000 1.111 153 I HN 0.173 nan 8.210 nan 0.000 0.431 154 M N 2.236 121.791 119.600 -0.075 0.000 2.220 154 M HA 0.177 4.657 4.480 -0.001 0.000 0.343 154 M C -0.295 175.968 176.300 -0.060 0.000 1.470 154 M CA 0.557 55.814 55.300 -0.072 0.000 1.161 154 M CB 0.105 32.653 32.600 -0.088 0.000 1.737 154 M HN 0.029 nan 8.290 nan 0.000 0.464 155 R N 3.170 123.638 120.500 -0.052 0.000 2.828 155 R HA 0.628 4.968 4.340 -0.001 0.000 0.264 155 R C -2.267 174.010 176.300 -0.038 0.000 1.022 155 R CA -1.618 54.456 56.100 -0.042 0.000 1.021 155 R CB 0.263 30.539 30.300 -0.040 0.000 1.163 155 R HN 0.327 nan 8.270 nan 0.000 0.494 156 P HA 0.038 nan 4.420 nan 0.000 0.260 156 P C -0.085 177.199 177.300 -0.028 0.000 1.172 156 P CA 0.819 63.903 63.100 -0.026 0.000 0.760 156 P CB 0.345 32.032 31.700 -0.021 0.000 0.773 157 G N 2.777 111.561 108.800 -0.026 0.000 2.441 157 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.298 157 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.298 157 G C 0.497 175.377 174.900 -0.033 0.000 0.949 157 G CA 0.107 45.191 45.100 -0.027 0.000 1.072 157 G HN 0.853 nan 8.290 nan 0.000 0.512 158 A N 0.316 123.112 122.820 -0.040 0.000 2.401 158 A HA 0.730 5.049 4.320 -0.001 0.000 0.259 158 A C 1.120 178.673 177.584 -0.051 0.000 1.103 158 A CA 0.708 52.715 52.037 -0.050 0.000 0.789 158 A CB 0.346 19.311 19.000 -0.057 0.000 1.035 158 A HN 1.608 nan 8.150 nan 0.000 0.491 159 T N 0.119 114.637 114.554 -0.059 0.000 2.754 159 T HA 0.256 4.605 4.350 -0.001 0.000 0.286 159 T C 0.868 175.526 174.700 -0.070 0.000 0.997 159 T CA 0.163 62.228 62.100 -0.058 0.000 0.982 159 T CB 0.523 69.355 68.868 -0.062 0.000 1.027 159 T HN 0.674 nan 8.240 nan 0.000 0.529 160 E N -0.365 119.800 120.200 -0.059 0.000 2.085 160 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 160 E C 1.890 178.425 176.600 -0.107 0.000 0.994 160 E CA 1.013 57.377 56.400 -0.060 0.000 0.801 160 E CB -0.248 29.433 29.700 -0.031 0.000 0.743 160 E HN 0.533 nan 8.360 nan 0.000 0.453 161 L N 1.436 122.577 121.223 -0.138 0.000 2.056 161 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 161 L C 1.507 178.180 176.870 -0.328 0.000 1.078 161 L CA 1.844 56.526 54.840 -0.262 0.000 0.749 161 L CB -0.229 41.688 42.059 -0.237 0.000 0.901 161 L HN -0.074 nan 8.230 nan 0.000 0.433 162 D N -0.200 120.070 120.400 -0.216 0.000 2.123 162 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 162 D C 2.275 178.470 176.300 -0.176 0.000 0.992 162 D CA 1.865 55.751 54.000 -0.189 0.000 0.833 162 D CB -0.184 40.543 40.800 -0.122 0.000 0.954 162 D HN 0.421 nan 8.370 nan 0.000 0.455 163 I N 0.775 121.259 120.570 -0.143 0.000 2.179 163 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 163 I C 2.415 178.454 176.117 -0.130 0.000 1.088 163 I CA 1.134 62.367 61.300 -0.111 0.000 1.357 163 I CB -0.215 37.737 38.000 -0.079 0.000 1.051 163 I HN -0.051 nan 8.210 nan 0.000 0.409 164 A N 0.671 123.380 122.820 -0.186 0.000 1.902 164 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 164 A C 2.323 179.738 177.584 -0.282 0.000 1.181 164 A CA 1.730 53.648 52.037 -0.198 0.000 0.623 164 A CB -0.441 18.406 19.000 -0.254 0.000 0.818 164 A HN 0.320 nan 8.150 nan 0.000 0.443 165 K N -0.938 119.173 120.400 -0.480 0.000 2.025 165 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 165 K C 2.194 178.724 176.600 -0.116 0.000 1.049 165 K CA 1.029 57.105 56.287 -0.352 0.000 0.933 165 K CB -0.511 31.747 32.500 -0.404 0.000 0.714 165 K HN 0.449 nan 8.250 nan 0.000 0.438 166 G N 0.718 109.447 108.800 -0.118 0.000 2.442 166 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 166 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 166 G C 1.487 176.367 174.900 -0.033 0.000 1.141 166 G CA 1.161 46.223 45.100 -0.064 0.000 0.763 166 G HN 0.210 nan 8.290 nan 0.000 0.554 167 S N -0.264 115.416 115.700 -0.032 0.000 2.406 167 S HA -0.064 4.406 4.470 -0.001 0.000 0.228 167 S C 2.161 176.774 174.600 0.022 0.000 1.020 167 S CA 1.126 59.322 58.200 -0.007 0.000 0.965 167 S CB -0.135 63.062 63.200 -0.005 0.000 0.798 167 S HN 0.542 nan 8.310 nan 0.000 0.488 168 Q N 0.973 120.810 119.800 0.062 0.000 2.049 168 Q HA -0.044 4.295 4.340 -0.001 0.000 0.198 168 Q C 2.345 178.393 176.000 0.079 0.000 0.971 168 Q CA 1.210 57.080 55.803 0.110 0.000 0.833 168 Q CB -0.311 28.581 28.738 0.256 0.000 0.896 168 Q HN 0.554 nan 8.270 nan 0.000 0.434 169 A N 0.822 123.682 122.820 0.067 0.000 1.865 169 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 169 A C 1.989 179.589 177.584 0.026 0.000 1.191 169 A CA 1.452 53.517 52.037 0.047 0.000 0.623 169 A CB -0.865 18.155 19.000 0.032 0.000 0.826 169 A HN 0.452 nan 8.150 nan 0.000 0.444 170 L N -0.237 120.994 121.223 0.013 0.000 2.017 170 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 170 L C 2.430 179.302 176.870 0.003 0.000 1.073 170 L CA 1.859 56.701 54.840 0.004 0.000 0.745 170 L CB -0.379 41.677 42.059 -0.005 0.000 0.894 170 L HN 0.162 nan 8.230 nan 0.000 0.432 171 V N -1.144 118.770 119.914 -0.000 0.000 2.407 171 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 171 V C 2.564 178.651 176.094 -0.012 0.000 1.055 171 V CA 1.740 64.033 62.300 -0.011 0.000 1.049 171 V CB -0.570 31.238 31.823 -0.025 0.000 0.662 171 V HN 0.471 nan 8.190 nan 0.000 0.455 172 S N -0.533 115.167 115.700 -0.000 0.000 2.383 172 S HA -0.272 4.198 4.470 -0.001 0.000 0.229 172 S C 1.991 176.599 174.600 0.012 0.000 1.030 172 S CA 1.624 59.829 58.200 0.009 0.000 1.002 172 S CB -0.251 62.969 63.200 0.035 0.000 0.829 172 S HN 0.692 nan 8.310 nan 0.000 0.467 173 Q N -0.069 119.739 119.800 0.013 0.000 2.187 173 Q HA 0.143 4.483 4.340 -0.001 0.000 0.199 173 Q C 2.013 178.019 176.000 0.010 0.000 0.957 173 Q CA 0.854 56.665 55.803 0.013 0.000 0.857 173 Q CB -0.111 28.635 28.738 0.013 0.000 0.929 173 Q HN 0.516 nan 8.270 nan 0.000 0.453 174 I N -0.395 120.178 120.570 0.006 0.000 2.400 174 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 174 I C 2.139 178.259 176.117 0.005 0.000 1.109 174 I CA 0.387 61.691 61.300 0.006 0.000 1.425 174 I CB -0.076 37.926 38.000 0.005 0.000 1.094 174 I HN -0.002 nan 8.210 nan 0.000 0.425 175 V N 2.082 121.996 119.914 0.000 0.000 2.252 175 V HA -0.217 3.902 4.120 -0.001 0.000 0.249 175 V C -0.231 175.867 176.094 0.006 0.000 1.056 175 V CA 2.393 64.692 62.300 -0.002 0.000 1.022 175 V CB -1.837 29.977 31.823 -0.014 0.000 0.641 175 V HN 0.305 nan 8.190 nan 0.000 0.445 176 P HA -0.171 nan 4.420 nan 0.000 0.217 176 P C 1.690 178.998 177.300 0.015 0.000 1.148 176 P CA 1.555 64.663 63.100 0.013 0.000 0.834 176 P CB -0.094 31.614 31.700 0.014 0.000 0.783 177 L N -2.450 118.781 121.223 0.014 0.000 2.270 177 L HA -0.023 4.317 4.340 -0.001 0.000 0.210 177 L C 2.407 179.289 176.870 0.019 0.000 1.104 177 L CA 0.622 55.472 54.840 0.016 0.000 0.804 177 L CB -0.652 41.416 42.059 0.015 0.000 0.937 177 L HN -0.036 nan 8.230 nan 0.000 0.450 178 L N -0.251 120.983 121.223 0.017 0.000 2.044 178 L HA -0.058 4.281 4.340 -0.001 0.000 0.205 178 L C 2.654 179.538 176.870 0.024 0.000 1.075 178 L CA 1.292 56.143 54.840 0.019 0.000 0.747 178 L CB -0.889 41.179 42.059 0.013 0.000 0.903 178 L HN 0.280 nan 8.230 nan 0.000 0.435 179 G N 0.585 109.400 108.800 0.024 0.000 2.545 179 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 179 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 179 G C -0.712 174.214 174.900 0.043 0.000 1.218 179 G CA 0.895 46.014 45.100 0.031 0.000 0.787 179 G HN 0.289 nan 8.290 nan 0.000 0.571 180 P HA -0.152 nan 4.420 nan 0.000 0.216 180 P C 1.978 179.311 177.300 0.055 0.000 1.150 180 P CA 1.564 64.691 63.100 0.046 0.000 0.843 180 P CB -0.098 31.620 31.700 0.031 0.000 0.787 181 M N -1.149 118.477 119.600 0.045 0.000 2.099 181 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 181 M C 1.870 178.202 176.300 0.053 0.000 1.067 181 M CA 1.732 57.059 55.300 0.045 0.000 1.124 181 M CB -1.209 31.410 32.600 0.033 0.000 1.353 181 M HN -0.189 nan 8.290 nan 0.000 0.410 182 I N 0.129 120.727 120.570 0.047 0.000 2.394 182 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 182 I C 2.343 178.496 176.117 0.060 0.000 1.136 182 I CA 1.733 63.059 61.300 0.042 0.000 1.425 182 I CB -0.667 37.350 38.000 0.027 0.000 1.079 182 I HN 0.651 nan 8.210 nan 0.000 0.425 183 Q N 0.079 119.936 119.800 0.095 0.000 2.079 183 Q HA -0.244 4.096 4.340 -0.001 0.000 0.200 183 Q C 1.737 177.907 176.000 0.283 0.000 0.974 183 Q CA 2.089 57.998 55.803 0.176 0.000 0.840 183 Q CB -0.154 28.700 28.738 0.192 0.000 0.898 183 Q HN 0.454 nan 8.270 nan 0.000 0.430 184 D N -0.120 120.398 120.400 0.197 0.000 2.149 184 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 184 D C 1.822 178.224 176.300 0.170 0.000 0.990 184 D CA 1.223 55.336 54.000 0.187 0.000 0.839 184 D CB 0.003 40.865 40.800 0.103 0.000 0.948 184 D HN 0.327 nan 8.370 nan 0.000 0.460 185 M N -0.268 119.397 119.600 0.108 0.000 2.132 185 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 185 M C 2.164 178.491 176.300 0.045 0.000 1.065 185 M CA 0.660 56.001 55.300 0.068 0.000 1.122 185 M CB -0.925 31.698 32.600 0.038 0.000 1.365 185 M HN 0.107 nan 8.290 nan 0.000 0.411 186 L N 0.277 121.503 121.223 0.005 0.000 2.012 186 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 186 L C 2.160 178.943 176.870 -0.146 0.000 1.073 186 L CA 1.950 56.720 54.840 -0.117 0.000 0.748 186 L CB -0.971 40.939 42.059 -0.249 0.000 0.891 186 L HN 0.085 nan 8.230 nan 0.000 0.431 187 F N -1.144 118.825 119.950 0.032 0.000 2.171 187 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 187 F C 2.534 178.363 175.800 0.049 0.000 1.090 187 F CA 1.682 59.702 58.000 0.033 0.000 1.293 187 F CB -0.404 38.612 39.000 0.027 0.000 1.013 187 F HN 0.153 nan 8.300 nan 0.000 0.486 188 M N -0.090 119.646 119.600 0.228 0.000 2.080 188 M HA -0.260 4.219 4.480 -0.001 0.000 0.260 188 M C 2.319 178.759 176.300 0.232 0.000 1.068 188 M CA 1.692 57.120 55.300 0.213 0.000 1.109 188 M CB -0.166 32.525 32.600 0.152 0.000 1.342 188 M HN 0.011 nan 8.290 nan 0.000 0.405 189 Q N 0.241 120.113 119.800 0.121 0.000 2.124 189 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 189 Q C 2.134 178.182 176.000 0.080 0.000 0.977 189 Q CA 1.563 57.418 55.803 0.086 0.000 0.850 189 Q CB -0.580 28.167 28.738 0.015 0.000 0.901 189 Q HN 0.593 nan 8.270 nan 0.000 0.429 190 L N 0.019 121.268 121.223 0.043 0.000 2.217 190 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 190 L C 2.470 179.364 176.870 0.040 0.000 1.107 190 L CA 0.693 55.547 54.840 0.024 0.000 0.783 190 L CB -0.225 41.826 42.059 -0.014 0.000 0.919 190 L HN 0.140 nan 8.230 nan 0.000 0.442 191 R N -0.919 119.608 120.500 0.045 0.000 2.148 191 R HA -0.059 4.280 4.340 -0.001 0.000 0.227 191 R C 0.619 176.749 176.300 -0.284 0.000 1.103 191 R CA 0.722 56.755 56.100 -0.111 0.000 0.983 191 R CB -0.072 30.130 30.300 -0.163 0.000 0.874 191 R HN 0.451 nan 8.270 nan 0.000 0.451 192 H N -0.654 118.431 119.070 0.025 0.000 2.507 192 H HA 0.183 4.739 4.556 -0.001 0.000 0.271 192 H C 0.732 176.065 175.328 0.007 0.000 1.224 192 H CA -0.123 55.934 56.048 0.015 0.000 1.000 192 H CB 0.777 30.547 29.762 0.012 0.000 1.663 192 H HN 0.017 nan 8.280 nan 0.000 0.548 193 M N 0.089 119.720 119.600 0.050 0.000 2.510 193 M HA 0.119 4.598 4.480 -0.001 0.000 0.256 193 M C 0.517 176.831 176.300 0.024 0.000 1.132 193 M CA 0.404 55.724 55.300 0.034 0.000 1.105 193 M CB -0.059 32.550 32.600 0.014 0.000 1.375 193 M HN 0.448 nan 8.290 nan 0.000 0.477 194 M N 0.000 119.612 119.600 0.019 0.000 2.572 194 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 194 M CA 0.000 55.309 55.300 0.016 0.000 0.988 194 M CB 0.000 32.613 32.600 0.021 0.000 1.302 194 M HN 0.000 nan 8.290 nan 0.000 0.411