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 2yzv_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLKERQDRRL GAFLGLAVGD ALGAQVEGLP KGTFPEVREM KGGGPHRLPP DATA SEQUENCE GFWTDDTSQA LCLAESLLQR GFDPKDQMDR YLRWYREGYX XXXXXXXXXX DATA SEQUENCE XATRRALERY AATGDPYAGD EAGAGNGPLM RLAPLVLAYE NHPDLLSLAR DATA SEQUENCE RAARTTHGAR EALEATEVLA WLLREALRGA PKEALLALEP FRGADLHPAL DATA SEQUENCE RRVVEGGFWE APEEGPGYAP GTLAAALWAF ARGRDFEEGM RLAVNLGGDA DATA SEQUENCE DTVGAVYGQL AGAYYGLGAI PGRWLRALHL REEMEALALA LYRMSMAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 3 G C 0.000 174.910 174.900 0.016 0.000 0.946 3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 4 L N 0.419 121.658 121.223 0.027 0.000 2.013 4 L HA -0.001 4.307 4.340 -0.054 0.000 0.212 4 L C 2.763 179.661 176.870 0.047 0.000 1.073 4 L CA 2.801 57.674 54.840 0.055 0.000 0.753 4 L CB -0.216 41.871 42.059 0.046 0.000 0.890 4 L HN 0.700 nan 8.230 nan 0.000 0.432 5 K N -0.360 120.051 120.400 0.018 0.000 2.032 5 K HA -0.283 4.004 4.320 -0.054 0.000 0.209 5 K C 2.197 178.784 176.600 -0.021 0.000 1.048 5 K CA 1.850 58.138 56.287 0.001 0.000 0.927 5 K CB -0.300 32.196 32.500 -0.007 0.000 0.712 5 K HN 0.405 nan 8.250 nan 0.000 0.441 6 E N 1.120 121.305 120.200 -0.024 0.000 2.085 6 E HA -0.215 4.102 4.350 -0.054 0.000 0.194 6 E C 1.984 178.542 176.600 -0.069 0.000 0.994 6 E CA 1.402 57.776 56.400 -0.044 0.000 0.801 6 E CB 0.048 29.726 29.700 -0.036 0.000 0.743 6 E HN 0.336 nan 8.360 nan 0.000 0.453 7 R N -0.139 120.328 120.500 -0.055 0.000 2.073 7 R HA -0.072 4.236 4.340 -0.054 0.000 0.229 7 R C 2.668 178.805 176.300 -0.271 0.000 1.120 7 R CA 1.342 57.377 56.100 -0.108 0.000 0.967 7 R CB -0.215 30.096 30.300 0.017 0.000 0.862 7 R HN 0.296 nan 8.270 nan 0.000 0.436 8 Q N 0.439 120.137 119.800 -0.169 0.000 2.124 8 Q HA -0.196 4.112 4.340 -0.054 0.000 0.202 8 Q C 1.592 177.473 176.000 -0.199 0.000 0.977 8 Q CA 1.470 57.141 55.803 -0.221 0.000 0.850 8 Q CB -0.148 28.587 28.738 -0.005 0.000 0.901 8 Q HN 0.244 nan 8.270 nan 0.000 0.429 9 D N 0.582 120.904 120.400 -0.130 0.000 2.158 9 D HA -0.167 4.441 4.640 -0.054 0.000 0.197 9 D C 1.713 177.942 176.300 -0.119 0.000 0.995 9 D CA 1.212 55.150 54.000 -0.104 0.000 0.846 9 D CB 0.149 40.902 40.800 -0.078 0.000 0.941 9 D HN 0.118 nan 8.370 nan 0.000 0.456 10 R N -0.675 119.730 120.500 -0.158 0.000 2.073 10 R HA 0.012 4.320 4.340 -0.054 0.000 0.229 10 R C 2.324 178.532 176.300 -0.154 0.000 1.120 10 R CA 0.901 56.913 56.100 -0.147 0.000 0.967 10 R CB -0.036 30.165 30.300 -0.166 0.000 0.862 10 R HN 0.048 nan 8.270 nan 0.000 0.436 11 R N 0.494 120.849 120.500 -0.243 0.000 2.075 11 R HA 0.008 4.316 4.340 -0.054 0.000 0.232 11 R C 2.173 178.435 176.300 -0.063 0.000 1.126 11 R CA 0.945 56.931 56.100 -0.190 0.000 0.963 11 R CB -0.553 29.540 30.300 -0.344 0.000 0.858 11 R HN 0.107 nan 8.270 nan 0.000 0.435 12 L N -0.436 120.738 121.223 -0.082 0.000 2.083 12 L HA -0.028 4.280 4.340 -0.054 0.000 0.209 12 L C 2.193 179.057 176.870 -0.010 0.000 1.083 12 L CA 2.107 56.923 54.840 -0.040 0.000 0.752 12 L CB -1.537 40.481 42.059 -0.068 0.000 0.899 12 L HN 0.384 nan 8.230 nan 0.000 0.433 13 G N -0.398 108.380 108.800 -0.037 0.000 2.418 13 G HA2 -0.200 3.728 3.960 -0.054 0.000 0.217 13 G HA3 -0.200 3.728 3.960 -0.054 0.000 0.217 13 G C 1.776 176.693 174.900 0.028 0.000 1.158 13 G CA 0.891 45.973 45.100 -0.030 0.000 0.771 13 G HN 0.471 nan 8.290 nan 0.000 0.545 14 A N 0.083 122.915 122.820 0.020 0.000 1.898 14 A HA 0.127 4.414 4.320 -0.054 0.000 0.216 14 A C 2.193 179.806 177.584 0.048 0.000 1.181 14 A CA 1.317 53.362 52.037 0.013 0.000 0.620 14 A CB -0.492 18.482 19.000 -0.044 0.000 0.819 14 A HN 0.391 nan 8.150 nan 0.000 0.442 15 F N -0.043 119.866 119.950 -0.068 0.000 2.098 15 F HA -0.086 4.458 4.527 0.028 0.000 0.294 15 F C 2.041 177.791 175.800 -0.083 0.000 1.107 15 F CA 0.879 58.829 58.000 -0.083 0.000 1.234 15 F CB 0.077 39.024 39.000 -0.088 0.000 1.002 15 F HN 0.061 nan 8.300 nan 0.000 0.472 16 L N 0.148 121.516 121.223 0.243 0.000 2.093 16 L HA -0.132 4.176 4.340 -0.054 0.000 0.208 16 L C 2.717 179.667 176.870 0.134 0.000 1.085 16 L CA 1.819 56.734 54.840 0.126 0.000 0.755 16 L CB -2.266 39.813 42.059 0.033 0.000 0.904 16 L HN 0.311 nan 8.230 nan 0.000 0.435 17 G N -0.218 108.669 108.800 0.144 0.000 2.422 17 G HA2 -0.264 3.663 3.960 -0.054 0.000 0.218 17 G HA3 -0.264 3.663 3.960 -0.054 0.000 0.218 17 G C 1.783 176.828 174.900 0.241 0.000 1.146 17 G CA 0.668 45.939 45.100 0.286 0.000 0.769 17 G HN 0.340 nan 8.290 nan 0.000 0.547 18 L N 0.522 121.809 121.223 0.105 0.000 1.989 18 L HA -0.037 4.270 4.340 -0.054 0.000 0.211 18 L C 3.163 180.041 176.870 0.013 0.000 1.071 18 L CA 1.860 56.707 54.840 0.011 0.000 0.749 18 L CB -0.302 41.682 42.059 -0.124 0.000 0.890 18 L HN 0.277 nan 8.230 nan 0.000 0.431 19 A N -0.939 121.877 122.820 -0.007 0.000 1.930 19 A HA -0.135 4.153 4.320 -0.054 0.000 0.217 19 A C 2.186 179.841 177.584 0.120 0.000 1.175 19 A CA 1.673 53.675 52.037 -0.059 0.000 0.627 19 A CB -0.885 17.993 19.000 -0.204 0.000 0.815 19 A HN 0.348 nan 8.150 nan 0.000 0.443 20 V N -0.089 119.922 119.914 0.162 0.000 2.295 20 V HA -0.195 3.892 4.120 -0.054 0.000 0.246 20 V C 2.806 178.966 176.094 0.110 0.000 1.049 20 V CA 2.054 64.463 62.300 0.180 0.000 1.024 20 V CB -1.339 30.665 31.823 0.302 0.000 0.648 20 V HN 0.610 nan 8.190 nan 0.000 0.447 21 G N -0.596 108.298 108.800 0.158 0.000 2.408 21 G HA2 -0.308 3.620 3.960 -0.054 0.000 0.217 21 G HA3 -0.308 3.620 3.960 -0.054 0.000 0.217 21 G C 1.372 176.312 174.900 0.067 0.000 1.150 21 G CA 1.045 46.206 45.100 0.103 0.000 0.776 21 G HN 0.542 nan 8.290 nan 0.000 0.542 22 D N 1.124 121.579 120.400 0.092 0.000 2.097 22 D HA -0.017 4.591 4.640 -0.054 0.000 0.195 22 D C 2.753 179.143 176.300 0.150 0.000 0.989 22 D CA 1.470 55.539 54.000 0.116 0.000 0.827 22 D CB -0.515 40.362 40.800 0.128 0.000 0.966 22 D HN 0.212 nan 8.370 nan 0.000 0.456 23 A N 0.373 123.307 122.820 0.191 0.000 1.877 23 A HA -0.110 4.178 4.320 -0.054 0.000 0.216 23 A C 2.632 180.243 177.584 0.045 0.000 1.186 23 A CA 1.329 53.470 52.037 0.173 0.000 0.620 23 A CB -0.916 18.211 19.000 0.213 0.000 0.822 23 A HN 0.370 nan 8.150 nan 0.000 0.443 24 L N -0.859 120.335 121.223 -0.050 0.000 2.027 24 L HA -0.110 4.198 4.340 -0.054 0.000 0.206 24 L C 2.855 179.683 176.870 -0.070 0.000 1.074 24 L CA 1.176 55.932 54.840 -0.140 0.000 0.745 24 L CB -0.764 41.107 42.059 -0.314 0.000 0.898 24 L HN 0.496 nan 8.230 nan 0.000 0.433 25 G N -0.727 108.054 108.800 -0.031 0.000 2.432 25 G HA2 -0.225 3.703 3.960 -0.054 0.000 0.219 25 G HA3 -0.225 3.703 3.960 -0.054 0.000 0.219 25 G C 1.732 176.628 174.900 -0.008 0.000 1.135 25 G CA 0.696 45.788 45.100 -0.012 0.000 0.767 25 G HN 0.466 nan 8.290 nan 0.000 0.550 26 A N 0.565 123.405 122.820 0.032 0.000 2.024 26 A HA -0.112 4.176 4.320 -0.054 0.000 0.220 26 A C 2.286 179.870 177.584 0.000 0.000 1.164 26 A CA 1.838 53.909 52.037 0.058 0.000 0.643 26 A CB -0.361 18.717 19.000 0.129 0.000 0.806 26 A HN 0.493 nan 8.150 nan 0.000 0.451 27 Q N -0.639 119.142 119.800 -0.032 0.000 2.226 27 Q HA -0.080 4.227 4.340 -0.054 0.000 0.204 27 Q C 1.299 177.206 176.000 -0.155 0.000 0.975 27 Q CA 1.692 57.452 55.803 -0.072 0.000 0.866 27 Q CB -0.238 28.461 28.738 -0.066 0.000 0.915 27 Q HN 0.776 nan 8.270 nan 0.000 0.440 28 V N -2.462 117.328 119.914 -0.207 0.000 3.070 28 V HA 0.232 4.320 4.120 -0.054 0.000 0.345 28 V C 0.020 175.957 176.094 -0.262 0.000 1.403 28 V CA -0.607 61.464 62.300 -0.381 0.000 1.155 28 V CB -0.032 31.347 31.823 -0.740 0.000 1.140 28 V HN 0.110 nan 8.190 nan 0.000 0.505 29 E N 1.619 121.736 120.200 -0.138 0.000 2.465 29 E HA 0.375 4.692 4.350 -0.054 0.000 0.260 29 E C 1.403 177.950 176.600 -0.088 0.000 0.980 29 E CA 1.203 57.558 56.400 -0.075 0.000 0.927 29 E CB 0.227 29.914 29.700 -0.021 0.000 0.934 29 E HN 0.912 nan 8.360 nan 0.000 0.459 30 G N 3.794 112.565 108.800 -0.048 0.000 2.176 30 G HA2 -0.269 3.659 3.960 -0.054 0.000 0.253 30 G HA3 -0.269 3.659 3.960 -0.054 0.000 0.253 30 G C 0.139 175.022 174.900 -0.027 0.000 0.979 30 G CA 0.242 45.321 45.100 -0.034 0.000 0.641 30 G HN 0.480 nan 8.290 nan 0.000 0.530 31 L N 1.384 122.573 121.223 -0.056 0.000 2.326 31 L HA 0.430 4.738 4.340 -0.054 0.000 0.278 31 L C -1.977 174.987 176.870 0.155 0.000 1.092 31 L CA -2.094 52.748 54.840 0.003 0.000 0.810 31 L CB 1.180 43.127 42.059 -0.187 0.000 1.153 31 L HN -0.115 nan 8.230 nan 0.000 0.439 32 P HA 0.050 nan 4.420 nan 0.000 0.271 32 P C -0.664 176.772 177.300 0.226 0.000 1.216 32 P CA -0.442 62.751 63.100 0.154 0.000 0.776 32 P CB 0.579 32.332 31.700 0.089 0.000 0.881 33 K N 2.166 122.646 120.400 0.134 0.000 2.485 33 K HA 0.149 4.437 4.320 -0.054 0.000 0.277 33 K C 1.077 177.608 176.600 -0.115 0.000 0.990 33 K CA 0.987 57.290 56.287 0.027 0.000 0.994 33 K CB -0.617 31.878 32.500 -0.009 0.000 0.906 33 K HN 0.758 nan 8.250 nan 0.000 0.488 34 G N 2.369 110.965 108.800 -0.339 0.000 2.168 34 G HA2 -0.291 3.637 3.960 -0.054 0.000 0.257 34 G HA3 -0.291 3.637 3.960 -0.054 0.000 0.257 34 G C 0.474 175.234 174.900 -0.233 0.000 0.997 34 G CA 0.950 45.871 45.100 -0.299 0.000 0.708 34 G HN 0.813 nan 8.290 nan 0.000 0.520 35 T N -2.316 112.111 114.554 -0.212 0.000 3.044 35 T HA 0.602 4.919 4.350 -0.054 0.000 0.260 35 T C 0.354 175.105 174.700 0.086 0.000 1.019 35 T CA 0.453 62.548 62.100 -0.009 0.000 0.921 35 T CB -0.060 68.871 68.868 0.105 0.000 1.053 35 T HN 1.366 nan 8.240 nan 0.000 0.533 36 F N -0.534 119.423 119.950 0.011 0.000 2.613 36 F HA 0.859 5.354 4.527 -0.054 0.000 0.310 36 F C -3.210 172.602 175.800 0.019 0.000 1.085 36 F CA -3.044 54.964 58.000 0.013 0.000 0.945 36 F CB -0.320 38.687 39.000 0.011 0.000 1.298 36 F HN -0.297 nan 8.300 nan 0.000 0.455 37 P HA 0.071 nan 4.420 nan 0.000 0.267 37 P C -0.761 176.645 177.300 0.175 0.000 1.200 37 P CA -0.280 62.887 63.100 0.112 0.000 0.772 37 P CB 0.572 32.342 31.700 0.117 0.000 0.855 38 E N 1.777 122.029 120.200 0.086 0.000 2.558 38 E HA 0.016 4.334 4.350 -0.054 0.000 0.255 38 E C -0.775 175.932 176.600 0.178 0.000 0.968 38 E CA -0.229 56.243 56.400 0.120 0.000 0.939 38 E CB 0.331 30.077 29.700 0.076 0.000 0.921 38 E HN 0.102 nan 8.360 nan 0.000 0.477 39 V N 6.435 126.487 119.914 0.231 0.000 2.488 39 V HA 0.135 4.222 4.120 -0.054 0.000 0.277 39 V C 1.063 177.253 176.094 0.159 0.000 1.046 39 V CA 0.232 62.636 62.300 0.174 0.000 0.986 39 V CB 1.085 32.994 31.823 0.143 0.000 0.989 39 V HN 0.798 nan 8.190 nan 0.000 0.475 40 R N 1.786 122.389 120.500 0.170 0.000 2.576 40 R HA 0.285 4.593 4.340 -0.054 0.000 0.237 40 R C -0.076 176.450 176.300 0.377 0.000 0.917 40 R CA -0.213 56.040 56.100 0.254 0.000 1.002 40 R CB 0.926 31.348 30.300 0.204 0.000 1.428 40 R HN 0.591 nan 8.270 nan 0.000 0.603 41 E N 0.317 120.673 120.200 0.260 0.000 2.423 41 E HA 0.321 4.638 4.350 -0.054 0.000 0.269 41 E C -0.563 176.104 176.600 0.112 0.000 0.948 41 E CA -0.831 55.763 56.400 0.323 0.000 0.802 41 E CB 1.050 30.913 29.700 0.271 0.000 1.339 41 E HN -0.116 nan 8.360 nan 0.000 0.445 42 M N 2.122 121.789 119.600 0.112 0.000 2.821 42 M HA 0.107 4.555 4.480 -0.054 0.000 0.305 42 M C 0.639 176.978 176.300 0.064 0.000 1.466 42 M CA 0.288 55.605 55.300 0.028 0.000 1.526 42 M CB -0.347 32.297 32.600 0.073 0.000 1.321 42 M HN 0.152 nan 8.290 nan 0.000 0.492 43 K N 0.946 121.369 120.400 0.038 0.000 2.354 43 K HA 0.276 4.563 4.320 -0.054 0.000 0.194 43 K C 1.039 177.647 176.600 0.014 0.000 1.038 43 K CA 0.416 56.724 56.287 0.035 0.000 1.052 43 K CB 0.731 33.251 32.500 0.033 0.000 0.861 43 K HN 0.883 nan 8.250 nan 0.000 0.535 44 G N 0.633 109.439 108.800 0.011 0.000 2.642 44 G HA2 -0.042 3.886 3.960 -0.054 0.000 0.231 44 G HA3 -0.042 3.886 3.960 -0.054 0.000 0.231 44 G C 0.313 175.204 174.900 -0.014 0.000 1.338 44 G CA -0.056 45.044 45.100 0.001 0.000 0.883 44 G HN 0.614 nan 8.290 nan 0.000 0.570 45 G N -1.983 106.803 108.800 -0.024 0.000 2.464 45 G HA2 0.493 4.421 3.960 -0.054 0.000 0.216 45 G HA3 0.493 4.421 3.960 -0.054 0.000 0.216 45 G C 1.090 175.970 174.900 -0.033 0.000 1.186 45 G CA 1.407 46.487 45.100 -0.033 0.000 1.010 45 G HN 3.333 nan 8.290 nan 0.000 0.585 46 G N -1.060 107.702 108.800 -0.063 0.000 2.828 46 G HA2 0.254 4.182 3.960 -0.054 0.000 0.463 46 G HA3 0.254 4.182 3.960 -0.054 0.000 0.463 46 G C -0.711 174.116 174.900 -0.122 0.000 1.394 46 G CA 0.647 45.692 45.100 -0.092 0.000 0.862 46 G HN 1.417 nan 8.290 nan 0.000 0.540 47 P HA -0.056 nan 4.420 nan 0.000 0.231 47 P C 0.613 177.697 177.300 -0.361 0.000 1.158 47 P CA 1.465 64.378 63.100 -0.312 0.000 0.763 47 P CB -0.021 31.434 31.700 -0.410 0.000 0.805 48 H N -1.060 118.007 119.070 -0.005 0.000 2.592 48 H HA 0.243 4.766 4.556 -0.054 0.000 0.279 48 H C 0.503 175.816 175.328 -0.026 0.000 1.089 48 H CA -0.435 55.613 56.048 -0.000 0.000 1.150 48 H CB 0.259 30.037 29.762 0.027 0.000 1.575 48 H HN -0.102 nan 8.280 nan 0.000 0.547 49 R N 1.067 121.584 120.500 0.029 0.000 3.225 49 R HA -0.159 4.149 4.340 -0.054 0.000 0.245 49 R C -0.436 175.841 176.300 -0.039 0.000 0.928 49 R CA 0.131 56.221 56.100 -0.016 0.000 0.632 49 R CB -2.464 27.819 30.300 -0.029 0.000 1.038 49 R HN 0.407 nan 8.270 nan 0.000 0.461 50 L N 1.086 122.302 121.223 -0.013 0.000 2.439 50 L HA 0.217 4.524 4.340 -0.054 0.000 0.269 50 L C -1.439 175.343 176.870 -0.147 0.000 1.179 50 L CA -1.671 53.130 54.840 -0.065 0.000 0.828 50 L CB 0.192 42.280 42.059 0.048 0.000 1.106 50 L HN -0.061 nan 8.230 nan 0.000 0.467 51 P HA 0.175 nan 4.420 nan 0.000 0.274 51 P C -2.512 174.737 177.300 -0.084 0.000 1.246 51 P CA -1.231 61.660 63.100 -0.347 0.000 0.795 51 P CB 0.037 31.239 31.700 -0.831 0.000 1.006 52 P HA 0.057 nan 4.420 nan 0.000 0.265 52 P C 0.909 178.318 177.300 0.182 0.000 1.193 52 P CA 1.261 64.406 63.100 0.076 0.000 0.765 52 P CB 0.026 31.765 31.700 0.066 0.000 0.823 53 G N 1.138 110.040 108.800 0.170 0.000 2.184 53 G HA2 -0.272 3.655 3.960 -0.054 0.000 0.264 53 G HA3 -0.272 3.655 3.960 -0.054 0.000 0.264 53 G C -0.019 174.993 174.900 0.186 0.000 0.975 53 G CA -0.450 44.770 45.100 0.200 0.000 0.642 53 G HN 0.378 nan 8.290 nan 0.000 0.536 54 F N 1.556 121.445 119.950 -0.101 0.000 2.384 54 F HA 0.651 5.148 4.527 -0.050 0.000 0.338 54 F C 1.317 177.019 175.800 -0.164 0.000 1.103 54 F CA -1.091 56.720 58.000 -0.315 0.000 1.157 54 F CB 0.500 39.312 39.000 -0.313 0.000 1.167 54 F HN 0.287 nan 8.300 nan 0.000 0.529 55 W N 0.959 122.377 121.300 0.196 0.000 3.052 55 W HA 0.697 5.341 4.660 -0.027 0.000 0.366 55 W C -0.314 176.298 176.519 0.155 0.000 1.438 55 W CA -0.518 56.910 57.345 0.137 0.000 1.266 55 W CB -0.117 29.384 29.460 0.069 0.000 1.720 55 W HN 0.535 nan 8.180 nan 0.000 0.657 56 T N -2.234 112.620 114.554 0.500 0.000 2.769 56 T HA 0.172 4.490 4.350 -0.054 0.000 0.258 56 T C 0.690 175.595 174.700 0.341 0.000 1.008 56 T CA 0.431 62.737 62.100 0.343 0.000 1.021 56 T CB 0.413 69.414 68.868 0.223 0.000 1.788 56 T HN 0.394 nan 8.240 nan 0.000 0.577 57 D N -0.082 120.454 120.400 0.225 0.000 2.264 57 D HA -0.056 4.552 4.640 -0.054 0.000 0.208 57 D C 1.043 177.356 176.300 0.023 0.000 0.966 57 D CA 0.913 55.013 54.000 0.166 0.000 0.864 57 D CB -0.596 40.303 40.800 0.164 0.000 0.933 57 D HN 0.542 nan 8.370 nan 0.000 0.499 58 D N 0.220 120.638 120.400 0.030 0.000 2.087 58 D HA -0.142 4.465 4.640 -0.054 0.000 0.192 58 D C 1.965 178.176 176.300 -0.148 0.000 0.993 58 D CA 2.148 56.114 54.000 -0.056 0.000 0.828 58 D CB -0.631 40.157 40.800 -0.021 0.000 0.968 58 D HN 0.183 nan 8.370 nan 0.000 0.448 59 T N -0.255 114.201 114.554 -0.162 0.000 2.821 59 T HA -0.082 4.236 4.350 -0.054 0.000 0.267 59 T C 2.101 176.497 174.700 -0.508 0.000 1.046 59 T CA 1.082 62.915 62.100 -0.445 0.000 1.139 59 T CB -0.274 68.066 68.868 -0.881 0.000 0.871 59 T HN 0.003 nan 8.240 nan 0.000 0.454 60 S N 1.648 117.155 115.700 -0.321 0.000 2.359 60 S HA -0.172 4.266 4.470 -0.054 0.000 0.224 60 S C 2.209 176.502 174.600 -0.512 0.000 1.035 60 S CA 1.169 59.060 58.200 -0.515 0.000 1.018 60 S CB -0.338 62.475 63.200 -0.645 0.000 0.876 60 S HN 0.561 nan 8.310 nan 0.000 0.448 61 Q N 0.468 120.057 119.800 -0.351 0.000 2.119 61 Q HA 0.008 4.316 4.340 -0.054 0.000 0.201 61 Q C 2.506 178.430 176.000 -0.127 0.000 0.972 61 Q CA 1.193 56.859 55.803 -0.229 0.000 0.847 61 Q CB -0.337 28.196 28.738 -0.341 0.000 0.903 61 Q HN 0.600 nan 8.270 nan 0.000 0.433 62 A N 0.825 123.509 122.820 -0.227 0.000 1.933 62 A HA -0.163 4.125 4.320 -0.054 0.000 0.218 62 A C 2.024 179.498 177.584 -0.183 0.000 1.175 62 A CA 1.081 52.962 52.037 -0.259 0.000 0.628 62 A CB -0.604 18.157 19.000 -0.400 0.000 0.814 62 A HN 0.287 nan 8.150 nan 0.000 0.444 63 L N -0.994 120.123 121.223 -0.177 0.000 2.056 63 L HA -0.221 4.086 4.340 -0.054 0.000 0.207 63 L C 2.721 179.556 176.870 -0.059 0.000 1.078 63 L CA 1.150 55.947 54.840 -0.073 0.000 0.749 63 L CB -0.684 41.260 42.059 -0.190 0.000 0.901 63 L HN 0.484 nan 8.230 nan 0.000 0.433 64 C N -0.460 118.786 119.300 -0.090 0.000 2.432 64 C HA -0.167 4.261 4.460 -0.054 0.000 0.277 64 C C 2.719 177.669 174.990 -0.065 0.000 1.249 64 C CA 0.497 59.483 59.018 -0.052 0.000 1.725 64 C CB -0.717 27.043 27.740 0.033 0.000 2.028 64 C HN 0.474 nan 8.230 nan 0.000 0.477 65 L N 1.970 123.186 121.223 -0.012 0.000 2.046 65 L HA -0.042 4.266 4.340 -0.054 0.000 0.208 65 L C 2.568 179.422 176.870 -0.027 0.000 1.077 65 L CA 2.362 57.175 54.840 -0.045 0.000 0.747 65 L CB -1.026 41.042 42.059 0.015 0.000 0.896 65 L HN 0.276 nan 8.230 nan 0.000 0.432 66 A N -0.625 122.200 122.820 0.008 0.000 1.883 66 A HA -0.244 4.043 4.320 -0.054 0.000 0.217 66 A C 2.163 179.778 177.584 0.051 0.000 1.186 66 A CA 1.979 54.066 52.037 0.083 0.000 0.624 66 A CB -0.708 18.439 19.000 0.244 0.000 0.822 66 A HN 0.633 nan 8.150 nan 0.000 0.444 67 E N -0.627 119.583 120.200 0.017 0.000 2.110 67 E HA -0.138 4.179 4.350 -0.054 0.000 0.193 67 E C 2.277 178.863 176.600 -0.023 0.000 0.988 67 E CA 1.114 57.512 56.400 -0.003 0.000 0.804 67 E CB -0.224 29.469 29.700 -0.013 0.000 0.745 67 E HN 0.588 nan 8.360 nan 0.000 0.458 68 S N 0.808 116.472 115.700 -0.059 0.000 2.356 68 S HA -0.115 4.323 4.470 -0.054 0.000 0.223 68 S C 2.052 176.626 174.600 -0.043 0.000 1.032 68 S CA 0.776 58.921 58.200 -0.093 0.000 1.005 68 S CB -0.148 62.938 63.200 -0.191 0.000 0.867 68 S HN 0.153 nan 8.310 nan 0.000 0.449 69 L N 0.870 122.096 121.223 0.003 0.000 2.046 69 L HA -0.076 4.231 4.340 -0.054 0.000 0.208 69 L C 2.397 179.313 176.870 0.078 0.000 1.077 69 L CA 1.113 56.010 54.840 0.095 0.000 0.747 69 L CB -0.505 41.656 42.059 0.170 0.000 0.896 69 L HN 0.339 nan 8.230 nan 0.000 0.432 70 L N -0.869 120.379 121.223 0.042 0.000 2.156 70 L HA -0.184 4.124 4.340 -0.054 0.000 0.208 70 L C 2.556 179.434 176.870 0.013 0.000 1.095 70 L CA 1.036 55.890 54.840 0.023 0.000 0.770 70 L CB -0.321 41.748 42.059 0.016 0.000 0.914 70 L HN 0.371 nan 8.230 nan 0.000 0.439 71 Q N 0.767 120.570 119.800 0.006 0.000 2.354 71 Q HA -0.026 4.282 4.340 -0.054 0.000 0.203 71 Q C 0.723 176.725 176.000 0.003 0.000 0.933 71 Q CA 0.438 56.241 55.803 -0.001 0.000 0.901 71 Q CB 0.552 29.282 28.738 -0.012 0.000 1.007 71 Q HN 0.468 nan 8.270 nan 0.000 0.495 72 R N -1.688 118.818 120.500 0.010 0.000 2.481 72 R HA 0.288 4.596 4.340 -0.054 0.000 0.396 72 R C 0.399 176.731 176.300 0.053 0.000 0.950 72 R CA 0.195 56.306 56.100 0.017 0.000 1.095 72 R CB -0.220 30.072 30.300 -0.013 0.000 1.472 72 R HN 0.181 nan 8.270 nan 0.000 0.628 73 G N 1.953 110.820 108.800 0.112 0.000 2.574 73 G HA2 -0.381 3.547 3.960 -0.054 0.000 0.282 73 G HA3 -0.381 3.547 3.960 -0.054 0.000 0.282 73 G C -0.581 174.454 174.900 0.225 0.000 1.257 73 G CA 0.376 45.628 45.100 0.253 0.000 0.956 73 G HN 0.345 nan 8.290 nan 0.000 0.560 74 F N 2.839 122.819 119.950 0.050 0.000 2.405 74 F HA 0.536 4.997 4.527 -0.110 0.000 0.358 74 F C 0.148 175.895 175.800 -0.087 0.000 1.151 74 F CA -0.160 57.761 58.000 -0.132 0.000 1.161 74 F CB 0.734 39.500 39.000 -0.389 0.000 1.245 74 F HN 0.381 nan 8.300 nan 0.000 0.545 75 D N 8.331 128.452 120.400 -0.464 0.000 2.363 75 D HA 0.307 4.915 4.640 -0.054 0.000 0.258 75 D C -2.193 173.803 176.300 -0.506 0.000 1.259 75 D CA -2.242 51.545 54.000 -0.355 0.000 0.921 75 D CB 1.660 42.347 40.800 -0.187 0.000 1.201 75 D HN 0.173 nan 8.370 nan 0.000 0.524 76 P HA -0.160 nan 4.420 nan 0.000 0.216 76 P C 1.322 178.301 177.300 -0.535 0.000 1.150 76 P CA 1.133 63.871 63.100 -0.604 0.000 0.843 76 P CB 0.400 31.712 31.700 -0.646 0.000 0.787 77 K N 0.040 120.191 120.400 -0.414 0.000 2.026 77 K HA -0.230 4.057 4.320 -0.054 0.000 0.208 77 K C 1.874 178.288 176.600 -0.312 0.000 1.048 77 K CA 2.111 58.203 56.287 -0.325 0.000 0.929 77 K CB -0.608 31.812 32.500 -0.132 0.000 0.713 77 K HN -0.022 nan 8.250 nan 0.000 0.439 78 D N -0.071 120.168 120.400 -0.269 0.000 2.178 78 D HA -0.146 4.462 4.640 -0.054 0.000 0.202 78 D C 1.922 178.011 176.300 -0.351 0.000 0.974 78 D CA 1.188 55.048 54.000 -0.234 0.000 0.841 78 D CB 0.206 40.897 40.800 -0.182 0.000 0.953 78 D HN 0.308 nan 8.370 nan 0.000 0.478 79 Q N -0.811 118.700 119.800 -0.482 0.000 2.061 79 Q HA -0.154 4.154 4.340 -0.054 0.000 0.204 79 Q C 2.078 177.512 176.000 -0.943 0.000 0.984 79 Q CA 1.198 56.566 55.803 -0.725 0.000 0.846 79 Q CB -0.070 28.257 28.738 -0.685 0.000 0.902 79 Q HN 0.385 nan 8.270 nan 0.000 0.421 80 M N 0.551 119.731 119.600 -0.701 0.000 2.229 80 M HA -0.131 4.316 4.480 -0.054 0.000 0.264 80 M C 1.306 177.413 176.300 -0.323 0.000 1.063 80 M CA 1.193 56.139 55.300 -0.589 0.000 1.114 80 M CB -0.680 31.268 32.600 -1.086 0.000 1.387 80 M HN 0.159 nan 8.290 nan 0.000 0.420 81 D N 0.173 120.432 120.400 -0.235 0.000 2.117 81 D HA -0.133 4.475 4.640 -0.054 0.000 0.197 81 D C 2.187 178.489 176.300 0.003 0.000 0.987 81 D CA 1.148 55.158 54.000 0.017 0.000 0.829 81 D CB -0.165 40.643 40.800 0.013 0.000 0.961 81 D HN 0.390 nan 8.370 nan 0.000 0.460 82 R N -0.378 120.050 120.500 -0.120 0.000 2.073 82 R HA -0.103 4.204 4.340 -0.054 0.000 0.229 82 R C 2.423 178.790 176.300 0.113 0.000 1.120 82 R CA 0.785 56.856 56.100 -0.047 0.000 0.967 82 R CB -0.338 29.864 30.300 -0.162 0.000 0.862 82 R HN 0.246 nan 8.270 nan 0.000 0.436 83 Y N 0.850 121.176 120.300 0.044 0.000 2.181 83 Y HA -0.190 4.305 4.550 -0.092 0.000 0.288 83 Y C 2.170 178.199 175.900 0.215 0.000 1.146 83 Y CA 0.529 58.690 58.100 0.102 0.000 1.164 83 Y CB -0.853 37.608 38.460 0.002 0.000 0.982 83 Y HN 0.031 nan 8.280 nan 0.000 0.515 84 L N 0.508 121.928 121.223 0.328 0.000 2.046 84 L HA -0.160 4.147 4.340 -0.054 0.000 0.208 84 L C 2.562 179.603 176.870 0.286 0.000 1.077 84 L CA 1.762 56.796 54.840 0.324 0.000 0.747 84 L CB -0.640 41.594 42.059 0.293 0.000 0.896 84 L HN 0.095 nan 8.230 nan 0.000 0.432 85 R N -1.226 119.411 120.500 0.228 0.000 2.120 85 R HA -0.237 4.071 4.340 -0.054 0.000 0.234 85 R C 2.279 178.697 176.300 0.196 0.000 1.123 85 R CA 1.795 57.997 56.100 0.169 0.000 0.975 85 R CB -0.616 29.770 30.300 0.143 0.000 0.866 85 R HN 0.724 nan 8.270 nan 0.000 0.446 86 W N 0.215 121.586 121.300 0.119 0.000 2.453 86 W HA -0.199 4.443 4.660 -0.031 0.000 0.289 86 W C 1.292 177.880 176.519 0.115 0.000 1.215 86 W CA 0.830 58.244 57.345 0.115 0.000 1.297 86 W CB -0.408 29.145 29.460 0.155 0.000 1.113 86 W HN 0.135 nan 8.180 nan 0.000 0.551 87 Y N 2.071 122.448 120.300 0.129 0.000 2.200 87 Y HA -0.108 4.411 4.550 -0.052 0.000 0.290 87 Y C 2.589 178.399 175.900 -0.149 0.000 1.137 87 Y CA 2.204 60.306 58.100 0.004 0.000 1.163 87 Y CB -0.705 37.815 38.460 0.101 0.000 0.988 87 Y HN -0.168 nan 8.280 nan 0.000 0.518 88 R N 0.084 120.444 120.500 -0.234 0.000 2.153 88 R HA -0.074 4.234 4.340 -0.054 0.000 0.218 88 R C 1.923 177.940 176.300 -0.472 0.000 1.072 88 R CA 1.337 57.207 56.100 -0.383 0.000 0.990 88 R CB -0.186 30.019 30.300 -0.159 0.000 0.889 88 R HN 0.499 nan 8.270 nan 0.000 0.452 89 E N 0.209 120.164 120.200 -0.408 0.000 2.358 89 E HA -0.001 4.317 4.350 -0.054 0.000 0.195 89 E C 0.915 177.099 176.600 -0.693 0.000 1.010 89 E CA 0.310 56.441 56.400 -0.448 0.000 0.856 89 E CB 0.207 29.732 29.700 -0.291 0.000 0.795 89 E HN 0.254 nan 8.360 nan 0.000 0.504 90 G N -0.408 107.939 108.800 -0.755 0.000 2.502 90 G HA2 0.411 4.339 3.960 -0.054 0.000 0.305 90 G HA3 0.411 4.339 3.960 -0.054 0.000 0.305 90 G C -0.927 173.488 174.900 -0.808 0.000 1.190 90 G CA -0.378 44.327 45.100 -0.659 0.000 0.933 90 G HN -0.036 nan 8.290 nan 0.000 0.503 105 T N 1.354 115.792 114.554 -0.193 0.000 2.857 105 T HA -0.076 4.241 4.350 -0.054 0.000 0.266 105 T C 2.036 176.586 174.700 -0.250 0.000 1.048 105 T CA 1.584 63.562 62.100 -0.202 0.000 1.139 105 T CB -0.353 68.434 68.868 -0.135 0.000 0.874 105 T HN 0.691 nan 8.240 nan 0.000 0.455 106 R N 1.612 121.954 120.500 -0.264 0.000 2.096 106 R HA 0.003 4.310 4.340 -0.054 0.000 0.235 106 R C 2.429 178.588 176.300 -0.236 0.000 1.127 106 R CA 1.394 57.241 56.100 -0.422 0.000 0.968 106 R CB -0.364 29.826 30.300 -0.183 0.000 0.861 106 R HN 0.253 nan 8.270 nan 0.000 0.440 107 R N 0.943 121.366 120.500 -0.127 0.000 2.075 107 R HA -0.035 4.273 4.340 -0.054 0.000 0.232 107 R C 2.312 178.576 176.300 -0.060 0.000 1.126 107 R CA 1.420 57.480 56.100 -0.066 0.000 0.963 107 R CB -0.333 29.936 30.300 -0.052 0.000 0.858 107 R HN 0.350 nan 8.270 nan 0.000 0.435 108 A N 1.109 123.875 122.820 -0.090 0.000 1.902 108 A HA -0.118 4.170 4.320 -0.054 0.000 0.217 108 A C 2.179 179.764 177.584 0.001 0.000 1.181 108 A CA 1.270 53.279 52.037 -0.047 0.000 0.623 108 A CB -0.555 18.398 19.000 -0.079 0.000 0.818 108 A HN 0.355 nan 8.150 nan 0.000 0.443 109 L N -0.681 120.504 121.223 -0.062 0.000 2.046 109 L HA -0.153 4.154 4.340 -0.054 0.000 0.208 109 L C 2.527 179.453 176.870 0.092 0.000 1.077 109 L CA 1.211 56.057 54.840 0.011 0.000 0.747 109 L CB -0.557 41.399 42.059 -0.172 0.000 0.896 109 L HN 0.338 nan 8.230 nan 0.000 0.432 110 E N -0.082 120.140 120.200 0.035 0.000 2.208 110 E HA -0.173 4.145 4.350 -0.054 0.000 0.193 110 E C 2.133 178.761 176.600 0.048 0.000 0.988 110 E CA 0.603 57.043 56.400 0.067 0.000 0.828 110 E CB -0.093 29.646 29.700 0.065 0.000 0.763 110 E HN 0.400 nan 8.360 nan 0.000 0.478 111 R N -0.029 120.500 120.500 0.050 0.000 2.075 111 R HA -0.176 4.132 4.340 -0.054 0.000 0.232 111 R C 2.346 178.686 176.300 0.067 0.000 1.126 111 R CA 1.140 57.269 56.100 0.048 0.000 0.963 111 R CB -0.345 29.984 30.300 0.048 0.000 0.858 111 R HN 0.148 nan 8.270 nan 0.000 0.435 112 Y N 0.781 121.077 120.300 -0.007 0.000 2.181 112 Y HA -0.110 4.415 4.550 -0.041 0.000 0.288 112 Y C 2.047 177.946 175.900 -0.003 0.000 1.146 112 Y CA 1.399 59.493 58.100 -0.010 0.000 1.164 112 Y CB -0.617 37.834 38.460 -0.016 0.000 0.982 112 Y HN 0.179 nan 8.280 nan 0.000 0.515 113 A N 0.357 123.082 122.820 -0.158 0.000 1.978 113 A HA -0.096 4.191 4.320 -0.054 0.000 0.220 113 A C 2.351 179.818 177.584 -0.195 0.000 1.170 113 A CA 2.042 53.948 52.037 -0.219 0.000 0.636 113 A CB -1.328 17.660 19.000 -0.019 0.000 0.810 113 A HN 0.629 nan 8.150 nan 0.000 0.448 114 A N -1.238 121.512 122.820 -0.117 0.000 1.997 114 A HA 0.140 4.428 4.320 -0.054 0.000 0.212 114 A C 2.208 179.737 177.584 -0.090 0.000 1.178 114 A CA 1.910 53.898 52.037 -0.082 0.000 0.698 114 A CB -0.489 18.490 19.000 -0.034 0.000 0.842 114 A HN 0.725 nan 8.150 nan 0.000 0.458 115 T N -5.946 108.549 114.554 -0.099 0.000 2.971 115 T HA 0.415 4.733 4.350 -0.054 0.000 0.252 115 T C 1.465 176.109 174.700 -0.092 0.000 1.022 115 T CA 1.174 63.235 62.100 -0.066 0.000 0.980 115 T CB 0.359 69.221 68.868 -0.010 0.000 1.044 115 T HN 1.615 nan 8.240 nan 0.000 0.501 116 G N 1.665 110.335 108.800 -0.216 0.000 2.179 116 G HA2 -0.234 3.694 3.960 -0.054 0.000 0.260 116 G HA3 -0.234 3.694 3.960 -0.054 0.000 0.260 116 G C -0.182 174.762 174.900 0.073 0.000 0.977 116 G CA 0.149 45.118 45.100 -0.219 0.000 0.641 116 G HN 0.751 nan 8.290 nan 0.000 0.533 117 D N 1.147 121.628 120.400 0.134 0.000 2.338 117 D HA 0.370 4.978 4.640 -0.054 0.000 0.255 117 D C 0.054 176.503 176.300 0.248 0.000 1.237 117 D CA -1.774 52.330 54.000 0.172 0.000 0.883 117 D CB 1.261 42.139 40.800 0.130 0.000 1.087 117 D HN 0.208 nan 8.370 nan 0.000 0.485 118 P HA -0.136 nan 4.420 nan 0.000 0.221 118 P C 0.050 177.125 177.300 -0.375 0.000 1.150 118 P CA 0.669 63.560 63.100 -0.349 0.000 0.800 118 P CB 0.020 31.372 31.700 -0.580 0.000 0.787 119 Y N 0.449 120.761 120.300 0.019 0.000 2.767 119 Y HA 0.438 4.948 4.550 -0.066 0.000 0.354 119 Y C 1.761 177.683 175.900 0.036 0.000 1.292 119 Y CA -0.626 57.487 58.100 0.021 0.000 1.749 119 Y CB -0.806 37.672 38.460 0.029 0.000 1.841 119 Y HN -0.016 nan 8.280 nan 0.000 0.454 120 A N 0.566 123.457 122.820 0.118 0.000 2.259 120 A HA 0.258 4.545 4.320 -0.054 0.000 0.208 120 A C 1.582 179.202 177.584 0.060 0.000 1.201 120 A CA 0.371 52.466 52.037 0.097 0.000 0.824 120 A CB -0.571 18.489 19.000 0.101 0.000 0.838 120 A HN 0.611 nan 8.150 nan 0.000 0.485 121 G N 0.526 109.369 108.800 0.071 0.000 2.483 121 G HA2 0.415 4.343 3.960 -0.054 0.000 0.248 121 G HA3 0.415 4.343 3.960 -0.054 0.000 0.248 121 G C -0.469 174.445 174.900 0.024 0.000 1.248 121 G CA 0.196 45.310 45.100 0.024 0.000 0.838 121 G HN 0.528 nan 8.290 nan 0.000 0.566 122 D N -0.977 119.417 120.400 -0.010 0.000 2.467 122 D HA 0.278 4.886 4.640 -0.054 0.000 0.245 122 D C 0.705 177.010 176.300 0.007 0.000 1.038 122 D CA -0.863 53.139 54.000 0.004 0.000 1.038 122 D CB 1.323 42.120 40.800 -0.005 0.000 1.278 122 D HN 0.361 nan 8.370 nan 0.000 0.564 123 E N -0.578 119.632 120.200 0.018 0.000 2.401 123 E HA -0.088 4.230 4.350 -0.054 0.000 0.199 123 E C 1.404 178.021 176.600 0.028 0.000 1.023 123 E CA 0.831 57.248 56.400 0.028 0.000 0.859 123 E CB -0.149 29.570 29.700 0.031 0.000 0.780 123 E HN 0.530 nan 8.360 nan 0.000 0.523 124 A N 1.136 123.963 122.820 0.012 0.000 2.178 124 A HA 0.117 4.405 4.320 -0.054 0.000 0.211 124 A C 1.595 179.184 177.584 0.008 0.000 1.157 124 A CA 0.470 52.514 52.037 0.011 0.000 0.780 124 A CB 0.089 19.087 19.000 -0.003 0.000 0.828 124 A HN 0.187 nan 8.150 nan 0.000 0.476 125 G N -0.280 108.511 108.800 -0.014 0.000 2.770 125 G HA2 0.454 4.382 3.960 -0.054 0.000 0.307 125 G HA3 0.454 4.382 3.960 -0.054 0.000 0.307 125 G C 0.472 175.449 174.900 0.128 0.000 0.863 125 G CA 0.416 45.494 45.100 -0.036 0.000 1.595 125 G HN 0.542 nan 8.290 nan 0.000 0.496 126 A N 2.197 125.112 122.820 0.160 0.000 2.470 126 A HA 0.629 4.917 4.320 -0.054 0.000 0.251 126 A C 1.459 179.140 177.584 0.162 0.000 1.245 126 A CA 0.352 52.485 52.037 0.160 0.000 0.932 126 A CB 0.158 19.301 19.000 0.239 0.000 1.037 126 A HN 0.799 nan 8.150 nan 0.000 0.522 127 G N 0.443 109.397 108.800 0.257 0.000 2.683 127 G HA2 0.243 4.170 3.960 -0.054 0.000 0.260 127 G HA3 0.243 4.170 3.960 -0.054 0.000 0.260 127 G C 0.485 175.365 174.900 -0.034 0.000 1.238 127 G CA 0.167 45.372 45.100 0.174 0.000 0.934 127 G HN 0.492 nan 8.290 nan 0.000 0.534 128 N N -0.771 117.887 118.700 -0.069 0.000 2.383 128 N HA 0.059 4.767 4.740 -0.054 0.000 0.192 128 N C 1.808 177.168 175.510 -0.251 0.000 1.141 128 N CA 0.775 53.725 53.050 -0.167 0.000 0.851 128 N CB -0.014 38.419 38.487 -0.091 0.000 0.976 128 N HN 0.506 nan 8.380 nan 0.000 0.465 129 G N 1.665 110.261 108.800 -0.341 0.000 2.505 129 G HA2 -0.219 3.709 3.960 -0.054 0.000 0.220 129 G HA3 -0.219 3.709 3.960 -0.054 0.000 0.220 129 G C -0.653 174.020 174.900 -0.378 0.000 1.145 129 G CA 0.619 45.525 45.100 -0.324 0.000 0.761 129 G HN 0.410 nan 8.290 nan 0.000 0.571 130 P HA 0.020 nan 4.420 nan 0.000 0.220 130 P C 1.880 179.053 177.300 -0.212 0.000 1.148 130 P CA 0.610 63.528 63.100 -0.303 0.000 0.803 130 P CB -0.037 31.489 31.700 -0.289 0.000 0.782 131 L N -1.235 119.856 121.223 -0.220 0.000 2.131 131 L HA -0.004 4.303 4.340 -0.054 0.000 0.206 131 L C 2.457 179.235 176.870 -0.153 0.000 1.087 131 L CA 1.114 55.852 54.840 -0.170 0.000 0.767 131 L CB -1.076 40.886 42.059 -0.162 0.000 0.917 131 L HN 0.033 nan 8.230 nan 0.000 0.441 132 M N 0.480 119.989 119.600 -0.153 0.000 2.460 132 M HA -0.118 4.329 4.480 -0.054 0.000 0.263 132 M C 1.842 178.042 176.300 -0.166 0.000 1.071 132 M CA 1.579 56.798 55.300 -0.135 0.000 1.096 132 M CB -0.446 32.088 32.600 -0.110 0.000 1.408 132 M HN 0.232 nan 8.290 nan 0.000 0.463 133 R N 0.006 120.399 120.500 -0.178 0.000 2.508 133 R HA 0.326 4.634 4.340 -0.054 0.000 0.300 133 R C 1.484 177.671 176.300 -0.189 0.000 0.970 133 R CA -0.252 55.729 56.100 -0.199 0.000 1.102 133 R CB -0.284 29.912 30.300 -0.174 0.000 1.246 133 R HN 0.354 nan 8.270 nan 0.000 0.539 134 L N 1.283 122.407 121.223 -0.164 0.000 2.012 134 L HA -0.163 4.144 4.340 -0.054 0.000 0.210 134 L C 2.519 179.299 176.870 -0.150 0.000 1.073 134 L CA 1.989 56.751 54.840 -0.131 0.000 0.748 134 L CB -0.664 41.326 42.059 -0.115 0.000 0.891 134 L HN 0.442 nan 8.230 nan 0.000 0.431 135 A N 0.611 123.306 122.820 -0.210 0.000 1.923 135 A HA -0.265 4.022 4.320 -0.054 0.000 0.222 135 A C -0.125 177.335 177.584 -0.206 0.000 1.258 135 A CA 2.645 54.548 52.037 -0.225 0.000 0.670 135 A CB -2.177 16.639 19.000 -0.307 0.000 0.834 135 A HN 0.354 nan 8.150 nan 0.000 0.470 136 P HA -0.166 nan 4.420 nan 0.000 0.216 136 P C 1.666 178.976 177.300 0.016 0.000 1.153 136 P CA 1.278 64.283 63.100 -0.158 0.000 0.858 136 P CB -0.111 31.468 31.700 -0.202 0.000 0.789 137 L N -0.633 120.608 121.223 0.031 0.000 2.017 137 L HA -0.125 4.183 4.340 -0.054 0.000 0.208 137 L C 2.104 179.069 176.870 0.158 0.000 1.073 137 L CA 1.915 56.843 54.840 0.146 0.000 0.745 137 L CB -1.150 40.976 42.059 0.112 0.000 0.894 137 L HN -0.183 nan 8.230 nan 0.000 0.432 138 V N -0.712 119.239 119.914 0.062 0.000 2.515 138 V HA -0.237 3.851 4.120 -0.054 0.000 0.250 138 V C 2.534 178.665 176.094 0.062 0.000 1.058 138 V CA 1.316 63.648 62.300 0.053 0.000 1.064 138 V CB -0.576 31.241 31.823 -0.010 0.000 0.675 138 V HN 0.353 nan 8.190 nan 0.000 0.461 139 L N 0.437 121.691 121.223 0.052 0.000 2.046 139 L HA -0.120 4.187 4.340 -0.054 0.000 0.208 139 L C 2.474 179.402 176.870 0.096 0.000 1.077 139 L CA 2.397 57.283 54.840 0.077 0.000 0.747 139 L CB -0.924 41.194 42.059 0.098 0.000 0.896 139 L HN 0.312 nan 8.230 nan 0.000 0.432 140 A N -2.764 120.097 122.820 0.069 0.000 1.984 140 A HA -0.040 4.247 4.320 -0.054 0.000 0.214 140 A C 1.262 178.690 177.584 -0.261 0.000 1.173 140 A CA 0.631 52.620 52.037 -0.079 0.000 0.673 140 A CB -0.366 18.579 19.000 -0.093 0.000 0.830 140 A HN 0.416 nan 8.150 nan 0.000 0.453 141 Y N -0.105 120.228 120.300 0.055 0.000 2.720 141 Y HA 0.215 4.720 4.550 -0.074 0.000 0.277 141 Y C 1.623 177.559 175.900 0.060 0.000 1.144 141 Y CA -0.267 57.865 58.100 0.055 0.000 1.221 141 Y CB 0.119 38.571 38.460 -0.013 0.000 1.163 141 Y HN 0.482 nan 8.280 nan 0.000 0.537 142 E N 1.036 121.311 120.200 0.126 0.000 2.114 142 E HA -0.260 4.058 4.350 -0.054 0.000 0.199 142 E C 0.856 177.507 176.600 0.086 0.000 1.008 142 E CA 1.740 58.193 56.400 0.087 0.000 0.810 142 E CB 0.096 29.835 29.700 0.065 0.000 0.739 142 E HN 0.496 nan 8.360 nan 0.000 0.456 143 N N -0.177 118.575 118.700 0.086 0.000 2.336 143 N HA -0.049 4.658 4.740 -0.054 0.000 0.189 143 N C -0.165 175.396 175.510 0.084 0.000 1.113 143 N CA 0.140 53.227 53.050 0.063 0.000 0.858 143 N CB -0.096 38.406 38.487 0.024 0.000 0.970 143 N HN 0.244 nan 8.380 nan 0.000 0.471 144 H N 3.244 122.360 119.070 0.077 0.000 2.886 144 H HA 0.048 4.577 4.556 -0.045 0.000 0.329 144 H C -0.997 174.354 175.328 0.039 0.000 1.044 144 H CA -0.942 55.157 56.048 0.084 0.000 1.456 144 H CB 1.322 31.183 29.762 0.165 0.000 1.464 144 H HN -0.008 nan 8.280 nan 0.000 0.573 145 P HA -0.142 nan 4.420 nan 0.000 0.220 145 P C -0.164 177.205 177.300 0.114 0.000 1.148 145 P CA 1.113 64.214 63.100 0.002 0.000 0.803 145 P CB 0.490 32.139 31.700 -0.085 0.000 0.782 146 D N -0.533 120.068 120.400 0.334 0.000 2.491 146 D HA 0.064 4.671 4.640 -0.054 0.000 0.228 146 D C 1.612 177.939 176.300 0.045 0.000 1.183 146 D CA -0.362 53.750 54.000 0.187 0.000 0.827 146 D CB -0.016 40.874 40.800 0.151 0.000 0.989 146 D HN 0.040 nan 8.370 nan 0.000 0.494 147 L N 0.518 121.795 121.223 0.090 0.000 2.013 147 L HA -0.203 4.104 4.340 -0.054 0.000 0.212 147 L C 1.865 178.709 176.870 -0.043 0.000 1.073 147 L CA 1.801 56.640 54.840 -0.002 0.000 0.753 147 L CB -0.464 41.642 42.059 0.079 0.000 0.890 147 L HN 0.076 nan 8.230 nan 0.000 0.432 148 L N -1.285 119.950 121.223 0.020 0.000 2.131 148 L HA -0.178 4.130 4.340 -0.054 0.000 0.210 148 L C 2.684 179.535 176.870 -0.032 0.000 1.092 148 L CA 1.444 56.303 54.840 0.032 0.000 0.759 148 L CB -0.945 41.169 42.059 0.092 0.000 0.903 148 L HN 0.418 nan 8.230 nan 0.000 0.435 149 S N 0.245 115.902 115.700 -0.070 0.000 2.387 149 S HA -0.068 4.369 4.470 -0.054 0.000 0.226 149 S C 2.003 176.477 174.600 -0.209 0.000 1.026 149 S CA 0.809 58.942 58.200 -0.112 0.000 0.972 149 S CB -0.092 63.046 63.200 -0.103 0.000 0.814 149 S HN 0.314 nan 8.310 nan 0.000 0.477 150 L N 1.050 122.053 121.223 -0.366 0.000 2.093 150 L HA -0.014 4.293 4.340 -0.054 0.000 0.208 150 L C 2.965 179.646 176.870 -0.314 0.000 1.085 150 L CA 1.132 55.546 54.840 -0.709 0.000 0.755 150 L CB -0.716 40.689 42.059 -1.089 0.000 0.904 150 L HN 0.400 nan 8.230 nan 0.000 0.435 151 A N 0.306 123.032 122.820 -0.157 0.000 1.902 151 A HA -0.237 4.051 4.320 -0.054 0.000 0.217 151 A C 2.450 180.036 177.584 0.003 0.000 1.181 151 A CA 1.727 53.743 52.037 -0.034 0.000 0.623 151 A CB -0.546 18.441 19.000 -0.022 0.000 0.818 151 A HN 0.363 nan 8.150 nan 0.000 0.443 152 R N -0.429 120.058 120.500 -0.022 0.000 2.081 152 R HA -0.110 4.198 4.340 -0.054 0.000 0.235 152 R C 2.325 178.642 176.300 0.029 0.000 1.131 152 R CA 1.563 57.656 56.100 -0.011 0.000 0.960 152 R CB -0.246 30.032 30.300 -0.035 0.000 0.856 152 R HN 0.505 nan 8.270 nan 0.000 0.436 153 R N -0.125 120.407 120.500 0.054 0.000 2.096 153 R HA -0.052 4.255 4.340 -0.054 0.000 0.235 153 R C 2.327 178.864 176.300 0.395 0.000 1.127 153 R CA 1.355 57.575 56.100 0.200 0.000 0.968 153 R CB -0.301 30.188 30.300 0.314 0.000 0.861 153 R HN 0.277 nan 8.270 nan 0.000 0.440 154 A N 0.975 124.021 122.820 0.376 0.000 1.972 154 A HA -0.069 4.219 4.320 -0.054 0.000 0.219 154 A C 2.275 179.955 177.584 0.161 0.000 1.169 154 A CA 1.603 53.804 52.037 0.274 0.000 0.635 154 A CB -0.443 18.712 19.000 0.260 0.000 0.810 154 A HN 0.396 nan 8.150 nan 0.000 0.446 155 A N -0.239 122.650 122.820 0.116 0.000 1.898 155 A HA -0.043 4.245 4.320 -0.054 0.000 0.214 155 A C 2.134 179.796 177.584 0.131 0.000 1.183 155 A CA 1.078 53.154 52.037 0.065 0.000 0.622 155 A CB -0.390 18.613 19.000 0.004 0.000 0.824 155 A HN 0.495 nan 8.150 nan 0.000 0.444 156 R N 0.034 120.628 120.500 0.158 0.000 2.249 156 R HA -0.106 4.201 4.340 -0.054 0.000 0.230 156 R C 2.202 178.661 176.300 0.265 0.000 1.121 156 R CA 1.592 57.807 56.100 0.191 0.000 0.997 156 R CB -0.641 29.733 30.300 0.124 0.000 0.867 156 R HN 0.792 nan 8.270 nan 0.000 0.465 157 T N -2.436 112.266 114.554 0.248 0.000 2.833 157 T HA -0.136 4.182 4.350 -0.054 0.000 0.269 157 T C 1.866 176.621 174.700 0.093 0.000 1.054 157 T CA 1.756 63.930 62.100 0.124 0.000 1.135 157 T CB -0.166 68.740 68.868 0.063 0.000 0.869 157 T HN 0.370 nan 8.240 nan 0.000 0.466 158 T N -2.713 111.919 114.554 0.129 0.000 2.969 158 T HA 0.291 4.609 4.350 -0.054 0.000 0.258 158 T C -0.067 174.610 174.700 -0.038 0.000 0.962 158 T CA -0.447 61.694 62.100 0.067 0.000 0.903 158 T CB 0.070 68.996 68.868 0.096 0.000 1.177 158 T HN 0.493 nan 8.240 nan 0.000 0.511 159 H N -0.576 118.494 119.070 0.000 0.000 2.667 159 H HA 0.704 5.234 4.556 -0.043 0.000 0.353 159 H C 0.678 176.012 175.328 0.009 0.000 1.072 159 H CA -0.361 55.684 56.048 -0.005 0.000 1.214 159 H CB 2.048 31.794 29.762 -0.027 0.000 1.600 159 H HN 0.194 nan 8.280 nan 0.000 0.527 160 G N 1.129 109.981 108.800 0.088 0.000 3.228 160 G HA2 0.379 4.307 3.960 -0.054 0.000 0.245 160 G HA3 0.379 4.307 3.960 -0.054 0.000 0.245 160 G C 0.348 175.277 174.900 0.048 0.000 1.051 160 G CA 0.259 45.396 45.100 0.061 0.000 0.809 160 G HN 0.777 nan 8.290 nan 0.000 0.531 161 A N 0.717 123.570 122.820 0.055 0.000 2.477 161 A HA 0.436 4.724 4.320 -0.054 0.000 0.246 161 A C 1.582 179.174 177.584 0.013 0.000 1.078 161 A CA -0.031 52.030 52.037 0.040 0.000 0.770 161 A CB 0.398 19.427 19.000 0.047 0.000 1.011 161 A HN 0.336 nan 8.150 nan 0.000 0.494 162 R N 1.290 121.806 120.500 0.027 0.000 2.113 162 R HA -0.214 4.094 4.340 -0.054 0.000 0.244 162 R C 1.864 178.144 176.300 -0.032 0.000 1.142 162 R CA 2.226 58.342 56.100 0.028 0.000 0.953 162 R CB -0.186 30.174 30.300 0.101 0.000 0.860 162 R HN 0.940 nan 8.270 nan 0.000 0.438 163 E N 0.115 120.234 120.200 -0.135 0.000 2.204 163 E HA -0.158 4.160 4.350 -0.054 0.000 0.194 163 E C 1.660 178.115 176.600 -0.243 0.000 0.989 163 E CA 1.281 57.520 56.400 -0.268 0.000 0.824 163 E CB -0.211 29.117 29.700 -0.620 0.000 0.756 163 E HN 0.486 nan 8.360 nan 0.000 0.477 164 A N 1.958 124.671 122.820 -0.179 0.000 1.898 164 A HA 0.031 4.319 4.320 -0.054 0.000 0.214 164 A C 2.477 179.988 177.584 -0.123 0.000 1.183 164 A CA 0.781 52.720 52.037 -0.162 0.000 0.622 164 A CB -0.575 18.378 19.000 -0.077 0.000 0.824 164 A HN 0.204 nan 8.150 nan 0.000 0.444 165 L N -0.549 120.632 121.223 -0.071 0.000 2.017 165 L HA -0.207 4.101 4.340 -0.054 0.000 0.208 165 L C 2.557 179.387 176.870 -0.066 0.000 1.073 165 L CA 1.763 56.574 54.840 -0.049 0.000 0.745 165 L CB -0.761 41.285 42.059 -0.021 0.000 0.894 165 L HN 0.470 nan 8.230 nan 0.000 0.432 166 E N 0.327 120.482 120.200 -0.075 0.000 2.106 166 E HA -0.170 4.148 4.350 -0.054 0.000 0.192 166 E C 2.313 178.817 176.600 -0.160 0.000 0.984 166 E CA 1.035 57.384 56.400 -0.085 0.000 0.806 166 E CB -0.153 29.510 29.700 -0.060 0.000 0.750 166 E HN 0.483 nan 8.360 nan 0.000 0.458 167 A N 0.962 123.671 122.820 -0.185 0.000 1.933 167 A HA -0.164 4.124 4.320 -0.054 0.000 0.218 167 A C 2.330 179.799 177.584 -0.192 0.000 1.175 167 A CA 1.715 53.618 52.037 -0.222 0.000 0.628 167 A CB -0.737 18.120 19.000 -0.240 0.000 0.814 167 A HN 0.160 nan 8.150 nan 0.000 0.444 168 T N 0.074 114.538 114.554 -0.149 0.000 2.777 168 T HA -0.116 4.202 4.350 -0.054 0.000 0.266 168 T C 1.716 176.370 174.700 -0.077 0.000 1.040 168 T CA 1.584 63.616 62.100 -0.114 0.000 1.141 168 T CB -0.233 68.580 68.868 -0.091 0.000 0.868 168 T HN 0.675 nan 8.240 nan 0.000 0.444 169 E N 0.572 120.735 120.200 -0.063 0.000 2.077 169 E HA -0.080 4.238 4.350 -0.054 0.000 0.193 169 E C 2.346 178.958 176.600 0.019 0.000 0.989 169 E CA 0.854 57.263 56.400 0.015 0.000 0.800 169 E CB -0.235 29.500 29.700 0.058 0.000 0.746 169 E HN 0.247 nan 8.360 nan 0.000 0.452 170 V N 1.385 121.156 119.914 -0.240 0.000 2.343 170 V HA -0.229 3.859 4.120 -0.054 0.000 0.247 170 V C 2.266 178.302 176.094 -0.096 0.000 1.051 170 V CA 1.324 63.335 62.300 -0.482 0.000 1.036 170 V CB -0.333 31.041 31.823 -0.749 0.000 0.654 170 V HN 0.216 nan 8.190 nan 0.000 0.451 171 L N 0.730 121.888 121.223 -0.108 0.000 2.093 171 L HA -0.014 4.293 4.340 -0.054 0.000 0.208 171 L C 2.425 179.282 176.870 -0.021 0.000 1.085 171 L CA 2.150 56.941 54.840 -0.080 0.000 0.755 171 L CB -0.896 41.090 42.059 -0.122 0.000 0.904 171 L HN 0.219 nan 8.230 nan 0.000 0.435 172 A N -1.166 121.667 122.820 0.021 0.000 1.902 172 A HA -0.286 4.002 4.320 -0.054 0.000 0.217 172 A C 2.149 179.794 177.584 0.102 0.000 1.181 172 A CA 1.747 53.810 52.037 0.043 0.000 0.623 172 A CB -1.450 17.585 19.000 0.058 0.000 0.818 172 A HN 0.724 nan 8.150 nan 0.000 0.443 173 W N 0.593 121.921 121.300 0.047 0.000 2.355 173 W HA -0.144 4.479 4.660 -0.062 0.000 0.309 173 W C 1.787 178.331 176.519 0.041 0.000 1.206 173 W CA 1.885 59.293 57.345 0.105 0.000 1.284 173 W CB -0.362 29.292 29.460 0.323 0.000 1.145 173 W HN 0.253 nan 8.180 nan 0.000 0.502 174 L N 0.160 121.466 121.223 0.138 0.000 2.012 174 L HA -0.293 4.014 4.340 -0.054 0.000 0.210 174 L C 2.570 179.277 176.870 -0.272 0.000 1.073 174 L CA 1.527 56.291 54.840 -0.125 0.000 0.748 174 L CB -1.053 40.974 42.059 -0.054 0.000 0.891 174 L HN 0.082 nan 8.230 nan 0.000 0.431 175 L N -0.861 120.249 121.223 -0.190 0.000 2.056 175 L HA -0.214 4.094 4.340 -0.054 0.000 0.207 175 L C 2.827 179.581 176.870 -0.192 0.000 1.078 175 L CA 1.159 55.887 54.840 -0.186 0.000 0.749 175 L CB -0.571 41.406 42.059 -0.137 0.000 0.901 175 L HN 0.281 nan 8.230 nan 0.000 0.433 176 R N 0.241 120.623 120.500 -0.197 0.000 2.083 176 R HA -0.177 4.131 4.340 -0.054 0.000 0.237 176 R C 2.233 178.372 176.300 -0.268 0.000 1.137 176 R CA 1.494 57.480 56.100 -0.189 0.000 0.951 176 R CB -0.010 30.194 30.300 -0.161 0.000 0.851 176 R HN 0.289 nan 8.270 nan 0.000 0.434 177 E N 0.328 120.248 120.200 -0.467 0.000 2.077 177 E HA -0.162 4.156 4.350 -0.054 0.000 0.193 177 E C 1.890 178.328 176.600 -0.270 0.000 0.989 177 E CA 1.307 57.423 56.400 -0.473 0.000 0.800 177 E CB -0.311 28.863 29.700 -0.877 0.000 0.746 177 E HN 0.472 nan 8.360 nan 0.000 0.452 178 A N 1.269 123.943 122.820 -0.243 0.000 1.902 178 A HA -0.127 4.161 4.320 -0.054 0.000 0.217 178 A C 2.383 179.907 177.584 -0.101 0.000 1.181 178 A CA 1.060 53.028 52.037 -0.115 0.000 0.623 178 A CB -0.737 18.178 19.000 -0.142 0.000 0.818 178 A HN 0.190 nan 8.150 nan 0.000 0.443 179 L N -1.212 119.933 121.223 -0.130 0.000 2.191 179 L HA -0.126 4.181 4.340 -0.054 0.000 0.212 179 L C 2.411 179.220 176.870 -0.102 0.000 1.103 179 L CA 1.029 55.797 54.840 -0.120 0.000 0.769 179 L CB -0.310 41.680 42.059 -0.116 0.000 0.908 179 L HN 0.333 nan 8.230 nan 0.000 0.438 180 R N -0.247 120.193 120.500 -0.099 0.000 2.310 180 R HA 0.124 4.431 4.340 -0.054 0.000 0.202 180 R C 1.177 177.440 176.300 -0.062 0.000 0.933 180 R CA 0.562 56.618 56.100 -0.073 0.000 1.054 180 R CB 0.280 30.533 30.300 -0.079 0.000 0.985 180 R HN 0.409 nan 8.270 nan 0.000 0.489 181 G N 0.489 109.249 108.800 -0.066 0.000 2.141 181 G HA2 -0.298 3.630 3.960 -0.054 0.000 0.242 181 G HA3 -0.298 3.630 3.960 -0.054 0.000 0.242 181 G C 0.238 175.132 174.900 -0.010 0.000 0.982 181 G CA -0.060 45.009 45.100 -0.052 0.000 0.662 181 G HN 0.486 nan 8.290 nan 0.000 0.527 182 A N 1.166 123.982 122.820 -0.008 0.000 2.498 182 A HA 0.591 4.879 4.320 -0.054 0.000 0.239 182 A C -0.734 176.933 177.584 0.139 0.000 1.068 182 A CA -0.024 52.028 52.037 0.026 0.000 0.766 182 A CB 0.222 19.191 19.000 -0.052 0.000 1.003 182 A HN 0.359 nan 8.150 nan 0.000 0.497 183 P HA 0.109 nan 4.420 nan 0.000 0.274 183 P C 0.405 177.811 177.300 0.177 0.000 1.237 183 P CA -0.424 62.810 63.100 0.223 0.000 0.793 183 P CB 0.907 32.690 31.700 0.139 0.000 0.977 184 K N 1.739 122.199 120.400 0.100 0.000 2.074 184 K HA -0.208 4.080 4.320 -0.054 0.000 0.209 184 K C 1.857 178.458 176.600 0.002 0.000 1.048 184 K CA 1.887 58.065 56.287 -0.183 0.000 0.926 184 K CB -0.106 32.107 32.500 -0.479 0.000 0.713 184 K HN 0.484 nan 8.250 nan 0.000 0.444 185 E N 0.423 120.666 120.200 0.072 0.000 2.085 185 E HA -0.214 4.104 4.350 -0.054 0.000 0.194 185 E C 1.875 178.580 176.600 0.176 0.000 0.994 185 E CA 1.394 57.879 56.400 0.142 0.000 0.801 185 E CB -0.407 29.369 29.700 0.127 0.000 0.743 185 E HN 0.404 nan 8.360 nan 0.000 0.453 186 A N 1.850 124.765 122.820 0.159 0.000 1.898 186 A HA -0.026 4.261 4.320 -0.054 0.000 0.216 186 A C 2.509 180.256 177.584 0.272 0.000 1.181 186 A CA 1.098 53.255 52.037 0.201 0.000 0.620 186 A CB -0.689 18.409 19.000 0.162 0.000 0.819 186 A HN 0.213 nan 8.150 nan 0.000 0.442 187 L N -0.588 120.751 121.223 0.194 0.000 2.017 187 L HA -0.180 4.127 4.340 -0.054 0.000 0.208 187 L C 2.467 179.466 176.870 0.216 0.000 1.073 187 L CA 1.208 56.171 54.840 0.204 0.000 0.745 187 L CB -0.578 41.534 42.059 0.088 0.000 0.894 187 L HN 0.353 nan 8.230 nan 0.000 0.432 188 L N -0.531 120.772 121.223 0.134 0.000 2.275 188 L HA -0.109 4.199 4.340 -0.054 0.000 0.215 188 L C 2.744 179.751 176.870 0.229 0.000 1.119 188 L CA 0.708 55.568 54.840 0.033 0.000 0.790 188 L CB -0.684 41.425 42.059 0.083 0.000 0.919 188 L HN 0.228 nan 8.230 nan 0.000 0.443 189 A N -0.087 122.902 122.820 0.281 0.000 2.014 189 A HA -0.036 4.252 4.320 -0.054 0.000 0.218 189 A C 1.567 179.275 177.584 0.207 0.000 1.163 189 A CA 0.295 52.498 52.037 0.277 0.000 0.652 189 A CB -0.359 18.782 19.000 0.236 0.000 0.808 189 A HN 0.399 nan 8.150 nan 0.000 0.449 190 L N -0.792 120.550 121.223 0.198 0.000 3.829 190 L HA -0.340 3.968 4.340 -0.054 0.000 0.440 190 L C 1.317 178.131 176.870 -0.093 0.000 1.192 190 L CA 0.707 55.565 54.840 0.030 0.000 0.848 190 L CB -1.941 40.177 42.059 0.098 0.000 1.744 190 L HN 0.694 nan 8.230 nan 0.000 0.920 191 E N 1.513 121.667 120.200 -0.075 0.000 2.108 191 E HA -0.232 4.086 4.350 -0.054 0.000 0.203 191 E C -0.441 176.008 176.600 -0.252 0.000 1.022 191 E CA 1.997 58.342 56.400 -0.091 0.000 0.823 191 E CB -0.256 29.444 29.700 -0.002 0.000 0.744 191 E HN 0.601 nan 8.360 nan 0.000 0.456 192 P HA -0.130 nan 4.420 nan 0.000 0.228 192 P C 0.409 177.221 177.300 -0.814 0.000 1.151 192 P CA 1.075 63.745 63.100 -0.716 0.000 0.770 192 P CB -0.077 31.008 31.700 -1.024 0.000 0.786 193 F N -0.619 119.128 119.950 -0.338 0.000 2.721 193 F HA 0.196 4.690 4.527 -0.056 0.000 0.301 193 F C 1.292 177.017 175.800 -0.125 0.000 1.096 193 F CA -0.331 57.534 58.000 -0.225 0.000 1.308 193 F CB -0.155 38.697 39.000 -0.247 0.000 1.086 193 F HN -0.336 nan 8.300 nan 0.000 0.587 194 R N 0.914 121.419 120.500 0.009 0.000 2.370 194 R HA 0.334 4.642 4.340 -0.054 0.000 0.309 194 R C 1.288 177.591 176.300 0.004 0.000 1.059 194 R CA 0.285 56.401 56.100 0.027 0.000 0.981 194 R CB -0.577 29.735 30.300 0.021 0.000 0.972 194 R HN 0.442 nan 8.270 nan 0.000 0.437 195 G N 1.036 109.849 108.800 0.021 0.000 2.179 195 G HA2 -0.324 3.604 3.960 -0.054 0.000 0.260 195 G HA3 -0.324 3.604 3.960 -0.054 0.000 0.260 195 G C 0.363 175.267 174.900 0.006 0.000 0.977 195 G CA 0.259 45.365 45.100 0.009 0.000 0.641 195 G HN 0.889 nan 8.290 nan 0.000 0.533 196 A N -0.007 122.823 122.820 0.017 0.000 2.386 196 A HA 0.534 4.822 4.320 -0.054 0.000 0.248 196 A C 0.402 178.006 177.584 0.034 0.000 1.082 196 A CA 0.625 52.675 52.037 0.021 0.000 0.789 196 A CB 0.368 19.401 19.000 0.054 0.000 1.025 196 A HN 0.585 nan 8.150 nan 0.000 0.490 197 D N 1.462 121.878 120.400 0.026 0.000 2.455 197 D HA 0.391 4.999 4.640 -0.054 0.000 0.234 197 D C -0.392 175.931 176.300 0.039 0.000 1.224 197 D CA 0.432 54.446 54.000 0.024 0.000 0.999 197 D CB -0.639 40.169 40.800 0.013 0.000 1.072 197 D HN 0.374 nan 8.370 nan 0.000 0.514 198 L N 1.810 123.061 121.223 0.046 0.000 2.303 198 L HA 0.348 4.656 4.340 -0.054 0.000 0.266 198 L C 0.651 177.566 176.870 0.077 0.000 1.011 198 L CA -1.385 53.493 54.840 0.064 0.000 0.818 198 L CB 1.513 43.607 42.059 0.060 0.000 1.326 198 L HN 0.350 nan 8.230 nan 0.000 0.435 199 H N 2.018 121.090 119.070 0.003 0.000 3.001 199 H HA -0.006 4.520 4.556 -0.051 0.000 0.334 199 H C -1.992 173.348 175.328 0.021 0.000 1.034 199 H CA -0.806 55.251 56.048 0.015 0.000 1.420 199 H CB 1.536 31.306 29.762 0.015 0.000 1.405 199 H HN 0.286 nan 8.280 nan 0.000 0.593 200 P HA -0.206 nan 4.420 nan 0.000 0.216 200 P C 1.098 178.480 177.300 0.137 0.000 1.154 200 P CA 2.511 65.587 63.100 -0.040 0.000 0.865 200 P CB 0.003 31.616 31.700 -0.145 0.000 0.789 201 A N -1.156 121.899 122.820 0.391 0.000 1.898 201 A HA -0.162 4.125 4.320 -0.054 0.000 0.216 201 A C 2.119 179.808 177.584 0.176 0.000 1.181 201 A CA 1.405 53.634 52.037 0.320 0.000 0.620 201 A CB -1.551 17.713 19.000 0.440 0.000 0.819 201 A HN 0.163 nan 8.150 nan 0.000 0.442 202 L N -0.310 121.006 121.223 0.154 0.000 2.156 202 L HA 0.005 4.312 4.340 -0.054 0.000 0.208 202 L C 2.383 179.275 176.870 0.036 0.000 1.095 202 L CA 1.923 56.778 54.840 0.025 0.000 0.770 202 L CB -0.596 41.444 42.059 -0.032 0.000 0.914 202 L HN 0.460 nan 8.230 nan 0.000 0.439 203 R N -0.659 119.883 120.500 0.069 0.000 2.081 203 R HA -0.164 4.144 4.340 -0.054 0.000 0.235 203 R C 2.424 178.758 176.300 0.058 0.000 1.131 203 R CA 1.497 57.630 56.100 0.055 0.000 0.960 203 R CB -0.167 30.162 30.300 0.048 0.000 0.856 203 R HN 0.310 nan 8.270 nan 0.000 0.436 204 R N -0.234 120.305 120.500 0.065 0.000 2.120 204 R HA -0.082 4.226 4.340 -0.054 0.000 0.234 204 R C 2.209 178.546 176.300 0.061 0.000 1.123 204 R CA 1.329 57.465 56.100 0.059 0.000 0.975 204 R CB -0.055 30.283 30.300 0.063 0.000 0.866 204 R HN 0.129 nan 8.270 nan 0.000 0.446 205 V N -0.011 119.947 119.914 0.073 0.000 2.270 205 V HA -0.198 3.890 4.120 -0.054 0.000 0.245 205 V C 2.255 178.459 176.094 0.183 0.000 1.043 205 V CA 1.511 63.880 62.300 0.115 0.000 1.014 205 V CB -0.262 31.604 31.823 0.071 0.000 0.645 205 V HN 0.109 nan 8.190 nan 0.000 0.447 206 V N 0.036 120.016 119.914 0.110 0.000 2.469 206 V HA -0.249 3.839 4.120 -0.054 0.000 0.251 206 V C 2.063 178.259 176.094 0.170 0.000 1.064 206 V CA 1.824 64.203 62.300 0.132 0.000 1.066 206 V CB -0.726 31.132 31.823 0.058 0.000 0.667 206 V HN 0.640 nan 8.190 nan 0.000 0.461 207 E N -0.391 119.874 120.200 0.107 0.000 2.463 207 E HA 0.267 4.585 4.350 -0.054 0.000 0.191 207 E C 1.474 178.107 176.600 0.055 0.000 1.083 207 E CA 0.553 57.007 56.400 0.090 0.000 0.872 207 E CB 0.216 29.956 29.700 0.066 0.000 0.966 207 E HN 0.659 nan 8.360 nan 0.000 0.491 208 G N 0.105 108.855 108.800 -0.083 0.000 2.183 208 G HA2 -0.211 3.717 3.960 -0.054 0.000 0.168 208 G HA3 -0.211 3.717 3.960 -0.054 0.000 0.168 208 G C 0.927 175.591 174.900 -0.393 0.000 1.008 208 G CA -0.230 44.657 45.100 -0.356 0.000 0.677 208 G HN 0.425 nan 8.290 nan 0.000 0.498 209 G N 1.144 109.823 108.800 -0.202 0.000 2.448 209 G HA2 0.107 4.035 3.960 -0.054 0.000 0.219 209 G HA3 0.107 4.035 3.960 -0.054 0.000 0.219 209 G C 1.518 176.367 174.900 -0.085 0.000 1.127 209 G CA 1.636 46.691 45.100 -0.074 0.000 0.766 209 G HN 1.135 nan 8.290 nan 0.000 0.552 210 F N -1.645 118.257 119.950 -0.079 0.000 2.604 210 F HA 0.211 4.710 4.527 -0.047 0.000 0.298 210 F C 1.880 177.726 175.800 0.076 0.000 1.131 210 F CA -0.673 57.292 58.000 -0.057 0.000 1.457 210 F CB -0.636 38.267 39.000 -0.162 0.000 1.095 210 F HN 0.161 nan 8.300 nan 0.000 0.574 211 W N 1.220 122.381 121.300 -0.232 0.000 2.525 211 W HA 0.019 4.651 4.660 -0.047 0.000 0.259 211 W C 0.977 177.610 176.519 0.190 0.000 1.253 211 W CA 0.129 57.481 57.345 0.012 0.000 1.262 211 W CB -0.109 29.249 29.460 -0.170 0.000 1.122 211 W HN -0.038 nan 8.180 nan 0.000 0.607 212 E N 0.904 121.265 120.200 0.269 0.000 2.231 212 E HA 0.466 4.783 4.350 -0.054 0.000 0.277 212 E C -0.220 176.282 176.600 -0.163 0.000 0.999 212 E CA -0.517 55.952 56.400 0.115 0.000 0.827 212 E CB 0.966 30.686 29.700 0.033 0.000 1.101 212 E HN -0.010 nan 8.360 nan 0.000 0.393 213 A N 5.512 128.114 122.820 -0.364 0.000 2.488 213 A HA 0.381 4.668 4.320 -0.054 0.000 0.249 213 A C -2.154 175.006 177.584 -0.707 0.000 1.083 213 A CA -1.024 50.335 52.037 -1.131 0.000 0.768 213 A CB -0.332 18.277 19.000 -0.652 0.000 1.017 213 A HN 0.561 nan 8.150 nan 0.000 0.496 214 P HA 0.168 nan 4.420 nan 0.000 0.272 214 P C 0.421 177.550 177.300 -0.286 0.000 1.230 214 P CA -0.299 62.578 63.100 -0.371 0.000 0.788 214 P CB 0.624 32.155 31.700 -0.282 0.000 0.949 215 E N 0.777 120.882 120.200 -0.158 0.000 2.435 215 E HA -0.019 4.299 4.350 -0.054 0.000 0.195 215 E C 0.657 177.214 176.600 -0.072 0.000 1.029 215 E CA 0.903 57.239 56.400 -0.107 0.000 0.865 215 E CB 0.253 29.913 29.700 -0.068 0.000 0.833 215 E HN 0.588 nan 8.360 nan 0.000 0.510 216 E N -1.076 119.085 120.200 -0.065 0.000 2.432 216 E HA 0.251 4.569 4.350 -0.054 0.000 0.279 216 E C -0.542 176.055 176.600 -0.004 0.000 1.099 216 E CA -0.744 55.648 56.400 -0.014 0.000 0.859 216 E CB 0.041 29.747 29.700 0.009 0.000 1.402 216 E HN -0.094 nan 8.360 nan 0.000 0.451 217 G N 1.833 110.653 108.800 0.033 0.000 2.391 217 G HA2 0.526 4.454 3.960 -0.054 0.000 0.305 217 G HA3 0.526 4.454 3.960 -0.054 0.000 0.305 217 G C -2.493 172.433 174.900 0.042 0.000 1.072 217 G CA -1.063 44.063 45.100 0.043 0.000 1.016 217 G HN 0.193 nan 8.290 nan 0.000 0.418 218 P HA 0.218 nan 4.420 nan 0.000 0.274 218 P C 0.989 178.330 177.300 0.069 0.000 1.231 218 P CA -0.222 62.917 63.100 0.064 0.000 0.790 218 P CB 1.599 33.351 31.700 0.087 0.000 0.951 219 G N 0.421 109.273 108.800 0.088 0.000 2.796 219 G HA2 -0.065 3.863 3.960 -0.054 0.000 0.210 219 G HA3 -0.065 3.863 3.960 -0.054 0.000 0.210 219 G C -0.169 174.804 174.900 0.122 0.000 1.146 219 G CA 0.365 45.516 45.100 0.084 0.000 0.779 219 G HN 0.449 nan 8.290 nan 0.000 0.535 220 Y N 2.433 122.728 120.300 -0.008 0.000 2.465 220 Y HA 0.415 4.937 4.550 -0.047 0.000 0.331 220 Y C 1.493 177.370 175.900 -0.039 0.000 1.102 220 Y CA -0.989 57.098 58.100 -0.021 0.000 1.358 220 Y CB 1.218 39.664 38.460 -0.022 0.000 1.213 220 Y HN 0.098 nan 8.280 nan 0.000 0.525 221 A N 7.551 130.170 122.820 -0.335 0.000 1.896 221 A HA -0.213 4.074 4.320 -0.054 0.000 0.220 221 A C -0.474 176.872 177.584 -0.397 0.000 1.206 221 A CA 2.210 54.032 52.037 -0.358 0.000 0.647 221 A CB -1.937 16.849 19.000 -0.356 0.000 0.828 221 A HN 0.739 nan 8.150 nan 0.000 0.455 222 P HA -0.078 nan 4.420 nan 0.000 0.216 222 P C 1.685 178.889 177.300 -0.161 0.000 1.150 222 P CA 1.705 64.578 63.100 -0.378 0.000 0.837 222 P CB -0.354 31.087 31.700 -0.432 0.000 0.786 223 G N -1.286 107.465 108.800 -0.082 0.000 2.408 223 G HA2 -0.193 3.735 3.960 -0.054 0.000 0.217 223 G HA3 -0.193 3.735 3.960 -0.054 0.000 0.217 223 G C 1.414 176.325 174.900 0.018 0.000 1.150 223 G CA 1.195 46.326 45.100 0.052 0.000 0.776 223 G HN 0.179 nan 8.290 nan 0.000 0.542 224 T N 1.151 115.693 114.554 -0.020 0.000 2.777 224 T HA -0.099 4.219 4.350 -0.054 0.000 0.266 224 T C 2.233 176.922 174.700 -0.019 0.000 1.040 224 T CA 1.097 63.190 62.100 -0.011 0.000 1.141 224 T CB -0.216 68.629 68.868 -0.038 0.000 0.868 224 T HN 0.131 nan 8.240 nan 0.000 0.444 225 L N 1.639 122.821 121.223 -0.069 0.000 2.017 225 L HA 0.054 4.362 4.340 -0.054 0.000 0.208 225 L C 2.608 179.455 176.870 -0.038 0.000 1.073 225 L CA 1.931 56.720 54.840 -0.084 0.000 0.745 225 L CB -1.076 40.898 42.059 -0.140 0.000 0.894 225 L HN 0.227 nan 8.230 nan 0.000 0.432 226 A N -0.621 122.202 122.820 0.005 0.000 1.933 226 A HA -0.093 4.195 4.320 -0.054 0.000 0.218 226 A C 2.431 180.116 177.584 0.167 0.000 1.175 226 A CA 1.780 53.874 52.037 0.095 0.000 0.628 226 A CB -1.103 17.961 19.000 0.106 0.000 0.814 226 A HN 0.586 nan 8.150 nan 0.000 0.444 227 A N -0.266 122.635 122.820 0.135 0.000 1.930 227 A HA 0.229 4.517 4.320 -0.054 0.000 0.217 227 A C 2.474 180.242 177.584 0.308 0.000 1.175 227 A CA 1.858 54.022 52.037 0.212 0.000 0.627 227 A CB -0.890 18.186 19.000 0.126 0.000 0.815 227 A HN 0.988 nan 8.150 nan 0.000 0.443 228 A N -0.265 122.667 122.820 0.187 0.000 1.898 228 A HA 0.018 4.306 4.320 -0.054 0.000 0.216 228 A C 2.141 179.847 177.584 0.203 0.000 1.181 228 A CA 1.362 53.522 52.037 0.204 0.000 0.620 228 A CB -0.554 18.497 19.000 0.084 0.000 0.819 228 A HN 0.453 nan 8.150 nan 0.000 0.442 229 L N -2.339 118.926 121.223 0.070 0.000 2.093 229 L HA -0.186 4.122 4.340 -0.054 0.000 0.208 229 L C 2.500 179.437 176.870 0.111 0.000 1.085 229 L CA 1.538 56.332 54.840 -0.076 0.000 0.755 229 L CB -0.457 41.297 42.059 -0.510 0.000 0.904 229 L HN 0.802 nan 8.230 nan 0.000 0.435 230 W N 0.964 122.327 121.300 0.105 0.000 2.355 230 W HA -0.215 4.410 4.660 -0.058 0.000 0.309 230 W C 2.479 179.100 176.519 0.171 0.000 1.206 230 W CA 1.652 59.108 57.345 0.185 0.000 1.284 230 W CB -0.248 29.308 29.460 0.161 0.000 1.145 230 W HN 0.073 nan 8.180 nan 0.000 0.502 231 A N -0.136 122.671 122.820 -0.020 0.000 1.933 231 A HA -0.185 4.102 4.320 -0.054 0.000 0.218 231 A C 1.964 179.532 177.584 -0.027 0.000 1.175 231 A CA 1.574 53.391 52.037 -0.366 0.000 0.628 231 A CB -1.445 17.437 19.000 -0.198 0.000 0.814 231 A HN 0.501 nan 8.150 nan 0.000 0.444 232 F N 0.964 120.977 119.950 0.105 0.000 2.146 232 F HA 0.023 4.526 4.527 -0.040 0.000 0.298 232 F C 2.467 178.257 175.800 -0.017 0.000 1.096 232 F CA 0.839 58.915 58.000 0.127 0.000 1.275 232 F CB -0.594 38.366 39.000 -0.067 0.000 1.008 232 F HN 0.237 nan 8.300 nan 0.000 0.480 233 A N 0.544 123.296 122.820 -0.113 0.000 1.898 233 A HA -0.126 4.162 4.320 -0.054 0.000 0.216 233 A C 2.232 179.756 177.584 -0.101 0.000 1.181 233 A CA 1.357 53.331 52.037 -0.106 0.000 0.620 233 A CB -0.434 18.670 19.000 0.173 0.000 0.819 233 A HN 0.304 nan 8.150 nan 0.000 0.442 234 R N -0.100 120.264 120.500 -0.225 0.000 2.173 234 R HA 0.061 4.369 4.340 -0.054 0.000 0.208 234 R C 1.249 177.441 176.300 -0.179 0.000 1.035 234 R CA 0.500 56.459 56.100 -0.235 0.000 1.004 234 R CB -1.318 28.701 30.300 -0.468 0.000 0.917 234 R HN 0.396 nan 8.270 nan 0.000 0.462 235 G N 0.721 109.423 108.800 -0.163 0.000 2.378 235 G HA2 0.118 4.045 3.960 -0.054 0.000 0.255 235 G HA3 0.118 4.045 3.960 -0.054 0.000 0.255 235 G C 0.435 175.353 174.900 0.030 0.000 1.270 235 G CA -0.438 44.630 45.100 -0.053 0.000 0.876 235 G HN 0.167 nan 8.290 nan 0.000 0.521 236 R N 0.422 120.937 120.500 0.026 0.000 2.246 236 R HA 0.145 4.452 4.340 -0.054 0.000 0.199 236 R C -0.106 176.238 176.300 0.073 0.000 0.984 236 R CA 0.894 57.032 56.100 0.063 0.000 1.015 236 R CB 0.250 30.566 30.300 0.027 0.000 0.930 236 R HN 0.824 nan 8.270 nan 0.000 0.475 237 D N -3.167 117.195 120.400 -0.062 0.000 2.643 237 D HA -0.006 4.602 4.640 -0.054 0.000 0.283 237 D C 0.115 176.152 176.300 -0.438 0.000 1.242 237 D CA -0.826 52.900 54.000 -0.457 0.000 0.863 237 D CB -0.103 40.547 40.800 -0.251 0.000 1.382 237 D HN -0.210 nan 8.370 nan 0.000 0.444 238 F N 0.368 119.844 119.950 -0.790 0.000 2.065 238 F HA -0.159 4.331 4.527 -0.061 0.000 0.298 238 F C 2.185 178.102 175.800 0.195 0.000 1.112 238 F CA 2.304 60.258 58.000 -0.076 0.000 1.212 238 F CB 0.104 39.108 39.000 0.007 0.000 0.975 238 F HN 0.630 nan 8.300 nan 0.000 0.476 239 E N 0.037 120.404 120.200 0.279 0.000 2.038 239 E HA -0.329 3.989 4.350 -0.054 0.000 0.195 239 E C 2.267 178.954 176.600 0.146 0.000 1.000 239 E CA 1.695 58.222 56.400 0.212 0.000 0.803 239 E CB -0.395 29.263 29.700 -0.071 0.000 0.750 239 E HN 0.649 nan 8.360 nan 0.000 0.448 240 E N -0.753 119.470 120.200 0.039 0.000 2.077 240 E HA -0.161 4.157 4.350 -0.054 0.000 0.193 240 E C 2.014 178.567 176.600 -0.078 0.000 0.989 240 E CA 1.255 57.654 56.400 -0.002 0.000 0.800 240 E CB -0.324 29.364 29.700 -0.021 0.000 0.746 240 E HN 0.372 nan 8.360 nan 0.000 0.452 241 G N 0.807 109.555 108.800 -0.087 0.000 2.408 241 G HA2 -0.282 3.645 3.960 -0.054 0.000 0.217 241 G HA3 -0.282 3.645 3.960 -0.054 0.000 0.217 241 G C 1.470 175.828 174.900 -0.903 0.000 1.150 241 G CA 0.970 45.875 45.100 -0.326 0.000 0.776 241 G HN 0.258 nan 8.290 nan 0.000 0.542 242 M N 0.632 119.829 119.600 -0.672 0.000 2.117 242 M HA 0.085 4.533 4.480 -0.054 0.000 0.262 242 M C 2.489 178.648 176.300 -0.235 0.000 1.065 242 M CA 1.305 56.280 55.300 -0.542 0.000 1.114 242 M CB -0.364 32.223 32.600 -0.022 0.000 1.361 242 M HN 0.139 nan 8.290 nan 0.000 0.408 243 R N -0.561 119.914 120.500 -0.041 0.000 2.096 243 R HA -0.066 4.242 4.340 -0.054 0.000 0.235 243 R C 2.208 178.509 176.300 0.003 0.000 1.127 243 R CA 1.553 57.675 56.100 0.038 0.000 0.968 243 R CB -0.612 29.757 30.300 0.115 0.000 0.861 243 R HN 0.408 nan 8.270 nan 0.000 0.440 244 L N -0.030 121.144 121.223 -0.083 0.000 2.046 244 L HA -0.172 4.135 4.340 -0.054 0.000 0.208 244 L C 2.659 179.611 176.870 0.136 0.000 1.077 244 L CA 1.283 56.120 54.840 -0.005 0.000 0.747 244 L CB -0.611 41.272 42.059 -0.293 0.000 0.896 244 L HN 0.266 nan 8.230 nan 0.000 0.432 245 A N 0.196 122.974 122.820 -0.070 0.000 1.858 245 A HA -0.180 4.107 4.320 -0.054 0.000 0.216 245 A C 2.281 179.912 177.584 0.079 0.000 1.190 245 A CA 2.096 54.147 52.037 0.023 0.000 0.617 245 A CB -0.972 17.911 19.000 -0.196 0.000 0.827 245 A HN 0.324 nan 8.150 nan 0.000 0.443 246 V N -2.071 117.860 119.914 0.029 0.000 2.667 246 V HA -0.114 3.973 4.120 -0.054 0.000 0.252 246 V C 1.413 177.609 176.094 0.170 0.000 1.065 246 V CA 2.030 64.370 62.300 0.067 0.000 1.083 246 V CB -1.026 30.805 31.823 0.012 0.000 0.692 246 V HN 0.488 nan 8.190 nan 0.000 0.468 247 N N 0.536 119.362 118.700 0.210 0.000 2.521 247 N HA 0.153 4.861 4.740 -0.054 0.000 0.188 247 N C 1.440 177.113 175.510 0.272 0.000 1.146 247 N CA 0.781 54.020 53.050 0.316 0.000 0.893 247 N CB 0.097 38.698 38.487 0.189 0.000 0.975 247 N HN 0.524 nan 8.380 nan 0.000 0.451 248 L N -0.210 121.146 121.223 0.221 0.000 2.395 248 L HA 0.069 4.376 4.340 -0.054 0.000 0.218 248 L C 1.461 178.447 176.870 0.194 0.000 1.130 248 L CA 0.186 55.108 54.840 0.138 0.000 0.826 248 L CB -0.556 41.553 42.059 0.083 0.000 0.941 248 L HN 0.131 nan 8.230 nan 0.000 0.451 249 G N -0.296 108.678 108.800 0.289 0.000 2.569 249 G HA2 -0.061 3.867 3.960 -0.054 0.000 0.259 249 G HA3 -0.061 3.867 3.960 -0.054 0.000 0.259 249 G C 0.576 175.537 174.900 0.102 0.000 1.263 249 G CA -0.265 44.975 45.100 0.233 0.000 0.928 249 G HN 0.756 nan 8.290 nan 0.000 0.572 250 G N -0.450 108.393 108.800 0.071 0.000 2.583 250 G HA2 -0.120 3.807 3.960 -0.054 0.000 0.292 250 G HA3 -0.120 3.807 3.960 -0.054 0.000 0.292 250 G C 0.422 175.340 174.900 0.031 0.000 1.203 250 G CA 1.433 46.560 45.100 0.045 0.000 0.987 250 G HN 2.017 nan 8.290 nan 0.000 0.554 251 D N 1.995 122.419 120.400 0.039 0.000 2.934 251 D HA 0.593 5.201 4.640 -0.054 0.000 0.237 251 D C 1.725 178.050 176.300 0.042 0.000 1.158 251 D CA 1.242 55.266 54.000 0.041 0.000 0.971 251 D CB -0.336 40.491 40.800 0.045 0.000 1.123 251 D HN 0.805 nan 8.370 nan 0.000 0.467 252 A N 1.409 124.249 122.820 0.034 0.000 1.972 252 A HA -0.198 4.090 4.320 -0.054 0.000 0.219 252 A C 1.928 179.533 177.584 0.037 0.000 1.169 252 A CA 1.532 53.591 52.037 0.036 0.000 0.635 252 A CB -0.227 18.782 19.000 0.014 0.000 0.810 252 A HN 0.534 nan 8.150 nan 0.000 0.446 253 D N -0.642 119.783 120.400 0.042 0.000 2.117 253 D HA -0.130 4.478 4.640 -0.054 0.000 0.197 253 D C 1.577 177.909 176.300 0.052 0.000 0.987 253 D CA 1.952 55.987 54.000 0.059 0.000 0.829 253 D CB -1.158 39.696 40.800 0.089 0.000 0.961 253 D HN 0.321 nan 8.370 nan 0.000 0.460 254 T N 0.346 114.926 114.554 0.043 0.000 2.896 254 T HA 0.010 4.328 4.350 -0.054 0.000 0.263 254 T C 2.247 176.962 174.700 0.026 0.000 1.050 254 T CA 0.686 62.800 62.100 0.023 0.000 1.140 254 T CB -0.147 68.728 68.868 0.011 0.000 0.877 254 T HN 0.013 nan 8.240 nan 0.000 0.457 255 V N 1.642 121.582 119.914 0.043 0.000 2.358 255 V HA -0.071 4.017 4.120 -0.054 0.000 0.246 255 V C 2.859 179.006 176.094 0.088 0.000 1.047 255 V CA 1.976 64.314 62.300 0.063 0.000 1.035 255 V CB -1.274 30.596 31.823 0.077 0.000 0.658 255 V HN 0.583 nan 8.190 nan 0.000 0.452 256 G N -0.413 108.431 108.800 0.073 0.000 2.418 256 G HA2 -0.198 3.730 3.960 -0.054 0.000 0.217 256 G HA3 -0.198 3.730 3.960 -0.054 0.000 0.217 256 G C 1.749 176.719 174.900 0.116 0.000 1.158 256 G CA 1.014 46.166 45.100 0.087 0.000 0.771 256 G HN 0.601 nan 8.290 nan 0.000 0.545 257 A N 0.023 122.883 122.820 0.066 0.000 1.930 257 A HA 0.138 4.426 4.320 -0.054 0.000 0.217 257 A C 2.584 180.172 177.584 0.006 0.000 1.175 257 A CA 1.710 53.767 52.037 0.033 0.000 0.627 257 A CB -0.474 18.521 19.000 -0.008 0.000 0.815 257 A HN 0.243 nan 8.150 nan 0.000 0.443 258 V N -1.402 118.514 119.914 0.003 0.000 2.307 258 V HA -0.250 3.838 4.120 -0.054 0.000 0.245 258 V C 2.351 178.418 176.094 -0.044 0.000 1.045 258 V CA 1.952 64.227 62.300 -0.041 0.000 1.024 258 V CB -1.047 30.750 31.823 -0.043 0.000 0.651 258 V HN 0.729 nan 8.190 nan 0.000 0.449 259 Y N 2.059 122.315 120.300 -0.073 0.000 2.165 259 Y HA -0.151 4.368 4.550 -0.051 0.000 0.286 259 Y C 2.321 178.166 175.900 -0.091 0.000 1.155 259 Y CA 1.796 59.841 58.100 -0.093 0.000 1.164 259 Y CB -0.826 37.596 38.460 -0.063 0.000 0.978 259 Y HN 0.191 nan 8.280 nan 0.000 0.513 260 G N -0.272 108.537 108.800 0.014 0.000 2.440 260 G HA2 -0.286 3.642 3.960 -0.054 0.000 0.218 260 G HA3 -0.286 3.642 3.960 -0.054 0.000 0.218 260 G C 1.427 176.353 174.900 0.044 0.000 1.154 260 G CA 1.050 46.208 45.100 0.097 0.000 0.767 260 G HN 0.529 nan 8.290 nan 0.000 0.552 261 Q N -0.755 119.006 119.800 -0.065 0.000 2.046 261 Q HA -0.021 4.287 4.340 -0.054 0.000 0.200 261 Q C 2.501 178.394 176.000 -0.178 0.000 0.975 261 Q CA 1.161 56.901 55.803 -0.105 0.000 0.836 261 Q CB -0.278 28.373 28.738 -0.144 0.000 0.896 261 Q HN 0.421 nan 8.270 nan 0.000 0.428 262 L N 0.580 121.610 121.223 -0.321 0.000 2.005 262 L HA -0.060 4.247 4.340 -0.054 0.000 0.207 262 L C 2.140 178.682 176.870 -0.545 0.000 1.072 262 L CA 2.152 56.691 54.840 -0.502 0.000 0.744 262 L CB -0.834 40.798 42.059 -0.712 0.000 0.895 262 L HN 0.123 nan 8.230 nan 0.000 0.433 263 A N -0.692 121.773 122.820 -0.592 0.000 1.969 263 A HA 0.007 4.295 4.320 -0.054 0.000 0.218 263 A C 2.284 180.077 177.584 0.348 0.000 1.169 263 A CA 1.296 53.218 52.037 -0.192 0.000 0.635 263 A CB -1.454 17.188 19.000 -0.597 0.000 0.810 263 A HN 0.543 nan 8.150 nan 0.000 0.445 264 G N -0.465 108.519 108.800 0.306 0.000 2.402 264 G HA2 0.043 3.971 3.960 -0.054 0.000 0.216 264 G HA3 0.043 3.971 3.960 -0.054 0.000 0.216 264 G C 1.699 176.656 174.900 0.096 0.000 1.162 264 G CA 1.229 46.493 45.100 0.273 0.000 0.777 264 G HN 0.740 nan 8.290 nan 0.000 0.539 265 A N -0.395 122.428 122.820 0.005 0.000 1.969 265 A HA 0.060 4.348 4.320 -0.054 0.000 0.218 265 A C 2.179 179.745 177.584 -0.030 0.000 1.169 265 A CA 1.556 53.563 52.037 -0.050 0.000 0.635 265 A CB -0.515 18.422 19.000 -0.106 0.000 0.810 265 A HN 0.444 nan 8.150 nan 0.000 0.445 266 Y N -1.143 119.062 120.300 -0.160 0.000 2.176 266 Y HA -0.131 4.384 4.550 -0.058 0.000 0.291 266 Y C 1.986 177.801 175.900 -0.141 0.000 1.122 266 Y CA 1.761 59.744 58.100 -0.195 0.000 1.128 266 Y CB -0.268 38.024 38.460 -0.280 0.000 1.005 266 Y HN 0.343 nan 8.280 nan 0.000 0.509 267 Y N 0.053 120.424 120.300 0.120 0.000 2.448 267 Y HA 0.349 4.866 4.550 -0.055 0.000 0.289 267 Y C 1.391 177.268 175.900 -0.039 0.000 1.114 267 Y CA 0.432 58.551 58.100 0.032 0.000 1.235 267 Y CB -0.343 38.267 38.460 0.251 0.000 1.045 267 Y HN 0.170 nan 8.280 nan 0.000 0.554 268 G N 0.026 108.888 108.800 0.103 0.000 2.712 268 G HA2 -0.230 3.698 3.960 -0.054 0.000 0.686 268 G HA3 -0.230 3.698 3.960 -0.054 0.000 0.686 268 G C 0.176 175.047 174.900 -0.048 0.000 1.321 268 G CA -0.276 44.821 45.100 -0.005 0.000 0.813 268 G HN 0.254 nan 8.290 nan 0.000 0.599 269 L N 1.807 122.982 121.223 -0.080 0.000 2.043 269 L HA 0.110 4.418 4.340 -0.054 0.000 0.212 269 L C 2.856 179.656 176.870 -0.116 0.000 1.075 269 L CA 3.626 58.399 54.840 -0.111 0.000 0.752 269 L CB -0.787 41.222 42.059 -0.082 0.000 0.891 269 L HN 1.331 nan 8.230 nan 0.000 0.432 270 G N -1.514 107.237 108.800 -0.081 0.000 2.470 270 G HA2 -0.174 3.753 3.960 -0.054 0.000 0.220 270 G HA3 -0.174 3.753 3.960 -0.054 0.000 0.220 270 G C 1.418 176.267 174.900 -0.085 0.000 1.121 270 G CA 0.624 45.681 45.100 -0.073 0.000 0.766 270 G HN 0.621 nan 8.290 nan 0.000 0.553 271 A N -0.238 122.529 122.820 -0.089 0.000 2.178 271 A HA 0.456 4.744 4.320 -0.054 0.000 0.211 271 A C 0.969 178.444 177.584 -0.183 0.000 1.157 271 A CA -0.277 51.707 52.037 -0.090 0.000 0.780 271 A CB 0.023 19.028 19.000 0.008 0.000 0.828 271 A HN 0.311 nan 8.150 nan 0.000 0.476 272 I N 1.419 121.803 120.570 -0.310 0.000 2.441 272 I HA 0.171 4.308 4.170 -0.054 0.000 0.287 272 I C -2.288 173.686 176.117 -0.239 0.000 1.049 272 I CA -2.076 58.957 61.300 -0.444 0.000 1.381 272 I CB 0.968 38.624 38.000 -0.572 0.000 1.409 272 I HN -0.006 nan 8.210 nan 0.000 0.523 273 P HA -0.077 nan 4.420 nan 0.000 0.258 273 P C 0.993 178.180 177.300 -0.188 0.000 1.172 273 P CA 0.401 63.263 63.100 -0.397 0.000 0.762 273 P CB 0.604 31.691 31.700 -1.021 0.000 0.764 274 G N 4.756 113.478 108.800 -0.131 0.000 2.442 274 G HA2 -0.290 3.638 3.960 -0.054 0.000 0.219 274 G HA3 -0.290 3.638 3.960 -0.054 0.000 0.219 274 G C 1.380 176.290 174.900 0.016 0.000 1.141 274 G CA 0.539 45.612 45.100 -0.045 0.000 0.763 274 G HN 0.599 nan 8.290 nan 0.000 0.554 275 R N -1.255 119.242 120.500 -0.005 0.000 2.120 275 R HA -0.069 4.238 4.340 -0.054 0.000 0.234 275 R C 2.155 178.614 176.300 0.265 0.000 1.123 275 R CA 1.318 57.473 56.100 0.092 0.000 0.975 275 R CB -0.498 29.842 30.300 0.067 0.000 0.866 275 R HN 0.406 nan 8.270 nan 0.000 0.446 276 W N 1.566 122.905 121.300 0.065 0.000 2.409 276 W HA 0.110 4.737 4.660 -0.055 0.000 0.299 276 W C 2.134 178.703 176.519 0.085 0.000 1.203 276 W CA 0.178 57.578 57.345 0.092 0.000 1.298 276 W CB -0.796 28.734 29.460 0.117 0.000 1.127 276 W HN 0.016 nan 8.180 nan 0.000 0.528 277 L N -0.154 121.238 121.223 0.282 0.000 2.056 277 L HA -0.149 4.159 4.340 -0.054 0.000 0.207 277 L C 2.577 179.530 176.870 0.139 0.000 1.078 277 L CA 1.311 56.252 54.840 0.168 0.000 0.749 277 L CB -0.811 41.299 42.059 0.085 0.000 0.901 277 L HN -0.116 nan 8.230 nan 0.000 0.433 278 R N -0.120 120.456 120.500 0.126 0.000 2.152 278 R HA -0.092 4.215 4.340 -0.054 0.000 0.232 278 R C 2.133 178.509 176.300 0.126 0.000 1.117 278 R CA 1.170 57.333 56.100 0.104 0.000 0.981 278 R CB -0.261 30.089 30.300 0.084 0.000 0.870 278 R HN 0.341 nan 8.270 nan 0.000 0.451 279 A N 0.660 123.577 122.820 0.163 0.000 2.178 279 A HA 0.054 4.341 4.320 -0.054 0.000 0.211 279 A C 0.720 178.412 177.584 0.180 0.000 1.157 279 A CA -0.245 51.892 52.037 0.167 0.000 0.780 279 A CB 0.102 19.210 19.000 0.182 0.000 0.828 279 A HN 0.134 nan 8.150 nan 0.000 0.476 280 L N 1.184 122.520 121.223 0.189 0.000 2.462 280 L HA 0.059 4.366 4.340 -0.054 0.000 0.272 280 L C 0.586 177.584 176.870 0.214 0.000 1.166 280 L CA 0.132 55.103 54.840 0.219 0.000 0.880 280 L CB -0.310 41.880 42.059 0.219 0.000 1.142 280 L HN 0.478 nan 8.230 nan 0.000 0.473 281 H N 6.329 125.410 119.070 0.019 0.000 2.886 281 H HA 0.117 4.642 4.556 -0.052 0.000 0.329 281 H C 0.558 175.967 175.328 0.136 0.000 1.044 281 H CA -0.096 55.833 56.048 -0.198 0.000 1.456 281 H CB 0.390 29.491 29.762 -1.101 0.000 1.464 281 H HN 0.823 nan 8.280 nan 0.000 0.573 282 L N 4.111 125.277 121.223 -0.095 0.000 3.865 282 L HA -0.343 3.965 4.340 -0.054 0.000 0.408 282 L C 2.060 178.923 176.870 -0.012 0.000 1.209 282 L CA 0.863 55.647 54.840 -0.094 0.000 0.940 282 L CB -1.216 40.760 42.059 -0.138 0.000 1.971 282 L HN 0.762 nan 8.230 nan 0.000 0.899 283 R N 1.027 121.548 120.500 0.035 0.000 2.094 283 R HA -0.240 4.068 4.340 -0.054 0.000 0.239 283 R C 1.742 178.011 176.300 -0.052 0.000 1.137 283 R CA 2.491 58.598 56.100 0.011 0.000 0.943 283 R CB 0.056 30.383 30.300 0.045 0.000 0.850 283 R HN 0.470 nan 8.270 nan 0.000 0.433 284 E N 0.388 120.565 120.200 -0.037 0.000 2.110 284 E HA -0.177 4.141 4.350 -0.054 0.000 0.193 284 E C 1.915 178.458 176.600 -0.095 0.000 0.988 284 E CA 1.684 58.050 56.400 -0.056 0.000 0.804 284 E CB -0.067 29.616 29.700 -0.028 0.000 0.745 284 E HN 0.448 nan 8.360 nan 0.000 0.458 285 E N -0.176 119.964 120.200 -0.099 0.000 2.110 285 E HA -0.096 4.221 4.350 -0.054 0.000 0.193 285 E C 1.900 178.361 176.600 -0.232 0.000 0.988 285 E CA 1.044 57.368 56.400 -0.127 0.000 0.804 285 E CB -0.090 29.552 29.700 -0.097 0.000 0.745 285 E HN 0.281 nan 8.360 nan 0.000 0.458 286 M N 0.035 119.455 119.600 -0.300 0.000 2.175 286 M HA -0.124 4.324 4.480 -0.054 0.000 0.264 286 M C 1.905 177.841 176.300 -0.607 0.000 1.063 286 M CA 1.287 56.224 55.300 -0.604 0.000 1.119 286 M CB -0.194 32.086 32.600 -0.532 0.000 1.377 286 M HN 0.097 nan 8.290 nan 0.000 0.415 287 E N 0.643 120.648 120.200 -0.326 0.000 2.077 287 E HA -0.161 4.157 4.350 -0.054 0.000 0.193 287 E C 2.117 178.597 176.600 -0.201 0.000 0.989 287 E CA 1.309 57.571 56.400 -0.229 0.000 0.800 287 E CB -0.160 29.462 29.700 -0.130 0.000 0.746 287 E HN 0.499 nan 8.360 nan 0.000 0.452 288 A N 1.166 123.878 122.820 -0.179 0.000 1.902 288 A HA -0.159 4.129 4.320 -0.054 0.000 0.217 288 A C 2.196 179.694 177.584 -0.142 0.000 1.181 288 A CA 1.058 53.019 52.037 -0.127 0.000 0.623 288 A CB -0.624 18.316 19.000 -0.100 0.000 0.818 288 A HN 0.123 nan 8.150 nan 0.000 0.443 289 L N -0.811 120.273 121.223 -0.232 0.000 2.017 289 L HA -0.194 4.114 4.340 -0.054 0.000 0.208 289 L C 3.131 179.920 176.870 -0.136 0.000 1.073 289 L CA 1.075 55.797 54.840 -0.196 0.000 0.745 289 L CB -0.586 41.299 42.059 -0.290 0.000 0.894 289 L HN 0.441 nan 8.230 nan 0.000 0.432 290 A N 0.132 122.783 122.820 -0.282 0.000 1.908 290 A HA -0.189 4.099 4.320 -0.054 0.000 0.218 290 A C 2.253 179.862 177.584 0.043 0.000 1.181 290 A CA 1.560 53.573 52.037 -0.039 0.000 0.627 290 A CB -0.741 18.197 19.000 -0.104 0.000 0.818 290 A HN 0.364 nan 8.150 nan 0.000 0.445 291 L N -0.988 120.234 121.223 -0.002 0.000 2.093 291 L HA -0.171 4.136 4.340 -0.054 0.000 0.208 291 L C 3.107 180.016 176.870 0.065 0.000 1.085 291 L CA 0.967 55.846 54.840 0.065 0.000 0.755 291 L CB -0.539 41.532 42.059 0.020 0.000 0.904 291 L HN 0.453 nan 8.230 nan 0.000 0.435 292 A N 0.200 123.030 122.820 0.016 0.000 1.902 292 A HA -0.162 4.126 4.320 -0.054 0.000 0.217 292 A C 2.233 179.829 177.584 0.020 0.000 1.181 292 A CA 1.386 53.426 52.037 0.004 0.000 0.623 292 A CB -0.668 18.325 19.000 -0.011 0.000 0.818 292 A HN 0.347 nan 8.150 nan 0.000 0.443 293 L N -2.068 119.191 121.223 0.061 0.000 2.046 293 L HA -0.185 4.123 4.340 -0.054 0.000 0.208 293 L C 2.609 179.534 176.870 0.092 0.000 1.077 293 L CA 1.617 56.501 54.840 0.073 0.000 0.747 293 L CB -0.630 41.509 42.059 0.133 0.000 0.896 293 L HN 0.572 nan 8.230 nan 0.000 0.432 294 Y N 1.318 121.608 120.300 -0.016 0.000 2.181 294 Y HA -0.206 4.308 4.550 -0.059 0.000 0.288 294 Y C 2.661 178.535 175.900 -0.043 0.000 1.146 294 Y CA 1.341 59.425 58.100 -0.027 0.000 1.164 294 Y CB -0.316 38.132 38.460 -0.020 0.000 0.982 294 Y HN 0.012 nan 8.280 nan 0.000 0.515 295 R N -0.492 119.911 120.500 -0.162 0.000 2.120 295 R HA -0.185 4.122 4.340 -0.054 0.000 0.234 295 R C 2.466 178.649 176.300 -0.196 0.000 1.123 295 R CA 1.693 57.642 56.100 -0.252 0.000 0.975 295 R CB -0.462 29.759 30.300 -0.132 0.000 0.866 295 R HN 0.428 nan 8.270 nan 0.000 0.446 296 M N 0.995 120.516 119.600 -0.132 0.000 2.229 296 M HA -0.141 4.307 4.480 -0.054 0.000 0.264 296 M C 2.010 178.204 176.300 -0.177 0.000 1.063 296 M CA 1.873 57.090 55.300 -0.137 0.000 1.114 296 M CB 0.040 32.566 32.600 -0.124 0.000 1.387 296 M HN 0.180 nan 8.290 nan 0.000 0.420 297 S N -0.143 115.458 115.700 -0.165 0.000 2.453 297 S HA -0.059 4.379 4.470 -0.054 0.000 0.231 297 S C 1.610 176.125 174.600 -0.142 0.000 1.005 297 S CA 0.773 58.889 58.200 -0.139 0.000 0.949 297 S CB -0.465 62.719 63.200 -0.027 0.000 0.774 297 S HN 0.619 nan 8.310 nan 0.000 0.510 298 M N 0.932 120.404 119.600 -0.213 0.000 2.509 298 M HA 0.352 4.800 4.480 -0.054 0.000 0.250 298 M C 1.465 177.682 176.300 -0.139 0.000 1.132 298 M CA 0.396 55.576 55.300 -0.199 0.000 1.080 298 M CB -0.162 32.252 32.600 -0.310 0.000 1.408 298 M HN 0.500 nan 8.290 nan 0.000 0.484 299 A N 0.214 122.956 122.820 -0.129 0.000 3.204 299 A HA 0.454 4.742 4.320 -0.054 0.000 0.197 299 A C 0.796 178.337 177.584 -0.071 0.000 1.915 299 A CA -0.225 51.756 52.037 -0.093 0.000 0.878 299 A CB -0.540 18.407 19.000 -0.088 0.000 1.868 299 A HN 0.218 nan 8.150 nan 0.000 0.685 300 S N 0.000 115.668 115.700 -0.053 0.000 2.498 300 S HA 0.000 4.438 4.470 -0.054 0.000 0.327 300 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 300 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 300 S HN 0.000 nan 8.310 nan 0.000 0.517