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 1y0z_1_A DATA FIRST_RESID 4 DATA SEQUENCE LLLVETPIPQ QKHYESKPFP AVISPPXXXX XXPALSLPLF TQTIKTQKHY DATA SEQUENCE LDSLLHESGA VLFRGFPVNS ADDFNDVVEA FGFDELPYVG GAAPRTSVVG DATA SEQUENCE RVFTANESPP DQKIPFHHEM AQVREFPSKL FFYCEIEPKC GGETPIVLSH DATA SEQUENCE VVYERMKDKH PEFVQRLEEH GLLYVRVLGE DDDPSSPIGR GWKSTFLTHD DATA SEQUENCE KNLAEQRAVD LGMKLEWTED GGAKTVMGPI PAIKYDESRN RKVWFNSMVA DATA SEQUENCE AYTGWEDKRN DPRKAVTFGD GKPLPADIVH DCLRILEEEC VAVPWQRGDV DATA SEQUENCE LLIDNWAVLH SRRPFDPPRR VLASLCK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.944 176.870 0.123 0.000 1.165 4 L CA 0.000 54.907 54.840 0.111 0.000 0.813 4 L CB 0.000 42.157 42.059 0.163 0.000 0.961 5 L N 4.464 125.763 121.223 0.127 0.000 2.357 5 L HA 0.547 4.888 4.340 0.002 0.000 0.273 5 L C -0.625 176.371 176.870 0.211 0.000 1.080 5 L CA -0.674 54.239 54.840 0.122 0.000 0.803 5 L CB 1.424 43.530 42.059 0.078 0.000 1.174 5 L HN 0.525 nan 8.230 nan 0.000 0.443 6 L N 3.937 125.285 121.223 0.209 0.000 2.276 6 L HA 0.419 4.761 4.340 0.002 0.000 0.286 6 L C -0.676 176.346 176.870 0.253 0.000 1.024 6 L CA -0.617 54.430 54.840 0.344 0.000 0.826 6 L CB 1.541 43.849 42.059 0.415 0.000 1.211 6 L HN 0.278 nan 8.230 nan 0.000 0.422 7 V N 2.929 122.989 119.914 0.244 0.000 2.394 7 V HA 0.189 4.310 4.120 0.002 0.000 0.282 7 V C 0.301 176.502 176.094 0.180 0.000 1.031 7 V CA -0.789 61.611 62.300 0.168 0.000 0.881 7 V CB 1.652 33.537 31.823 0.103 0.000 0.982 7 V HN 0.669 nan 8.190 nan 0.000 0.451 8 E N 3.062 123.367 120.200 0.176 0.000 2.220 8 E HA 0.233 4.584 4.350 0.002 0.000 0.272 8 E C -0.316 176.345 176.600 0.102 0.000 1.099 8 E CA 0.027 56.520 56.400 0.155 0.000 0.907 8 E CB 0.595 30.399 29.700 0.173 0.000 1.022 8 E HN 0.674 nan 8.360 nan 0.000 0.428 9 T N 4.626 119.225 114.554 0.076 0.000 2.855 9 T HA 0.407 4.758 4.350 0.002 0.000 0.281 9 T C -2.392 172.330 174.700 0.037 0.000 1.007 9 T CA -1.765 60.364 62.100 0.048 0.000 1.009 9 T CB 1.584 70.469 68.868 0.029 0.000 0.983 9 T HN 0.204 nan 8.240 nan 0.000 0.455 10 P HA 0.567 nan 4.420 nan 0.000 0.288 10 P C -0.828 176.478 177.300 0.011 0.000 1.267 10 P CA -0.711 62.413 63.100 0.039 0.000 0.815 10 P CB 0.539 32.271 31.700 0.055 0.000 0.989 11 I N -0.516 120.051 120.570 -0.004 0.000 2.892 11 I HA 0.590 4.762 4.170 0.002 0.000 0.306 11 I C -2.123 173.982 176.117 -0.020 0.000 1.078 11 I CA -3.026 58.260 61.300 -0.024 0.000 1.032 11 I CB 2.082 40.050 38.000 -0.055 0.000 1.229 11 I HN 0.066 nan 8.210 nan 0.000 0.435 12 P HA -0.131 nan 4.420 nan 0.000 0.215 12 P C 1.053 178.337 177.300 -0.026 0.000 1.157 12 P CA 1.517 64.607 63.100 -0.017 0.000 0.868 12 P CB 0.103 31.791 31.700 -0.020 0.000 0.788 13 Q N -0.254 119.516 119.800 -0.050 0.000 2.224 13 Q HA -0.106 4.236 4.340 0.002 0.000 0.203 13 Q C 1.022 176.980 176.000 -0.071 0.000 0.970 13 Q CA 0.703 56.469 55.803 -0.061 0.000 0.865 13 Q CB -0.927 27.758 28.738 -0.089 0.000 0.922 13 Q HN 0.552 nan 8.270 nan 0.000 0.445 14 Q N 0.636 120.378 119.800 -0.097 0.000 2.432 14 Q HA 0.136 4.477 4.340 0.002 0.000 0.264 14 Q C -0.527 175.392 176.000 -0.134 0.000 1.035 14 Q CA 0.300 56.018 55.803 -0.141 0.000 0.908 14 Q CB 0.681 29.306 28.738 -0.189 0.000 1.280 14 Q HN -0.065 nan 8.270 nan 0.000 0.455 15 K N 0.593 120.918 120.400 -0.125 0.000 2.316 15 K HA 0.520 4.842 4.320 0.002 0.000 0.234 15 K C -0.776 175.579 176.600 -0.408 0.000 1.054 15 K CA -0.959 55.241 56.287 -0.145 0.000 0.879 15 K CB 1.433 33.930 32.500 -0.004 0.000 1.252 15 K HN 0.569 nan 8.250 nan 0.000 0.471 16 H N 0.268 119.214 119.070 -0.208 0.000 2.771 16 H HA 0.292 4.849 4.556 0.002 0.000 0.361 16 H C -1.418 173.669 175.328 -0.401 0.000 1.108 16 H CA -0.545 55.426 56.048 -0.129 0.000 1.201 16 H CB 1.347 31.065 29.762 -0.072 0.000 1.681 16 H HN 0.474 nan 8.280 nan 0.000 0.534 17 Y N 0.596 120.981 120.300 0.142 0.000 2.346 17 Y HA 0.071 4.623 4.550 0.002 0.000 0.332 17 Y C 0.314 176.267 175.900 0.087 0.000 0.985 17 Y CA -1.001 57.149 58.100 0.083 0.000 1.112 17 Y CB 1.308 39.792 38.460 0.039 0.000 1.170 17 Y HN 0.725 nan 8.280 nan 0.000 0.447 18 E N 1.179 121.484 120.200 0.175 0.000 2.210 18 E HA -0.342 4.009 4.350 0.002 0.000 0.201 18 E C 0.064 176.731 176.600 0.112 0.000 1.339 18 E CA 0.795 57.267 56.400 0.120 0.000 0.699 18 E CB -1.964 27.805 29.700 0.115 0.000 1.126 18 E HN 0.752 nan 8.360 nan 0.000 0.355 19 S N -1.856 113.906 115.700 0.103 0.000 2.981 19 S HA -0.213 4.258 4.470 0.002 0.000 0.274 19 S C 0.168 174.870 174.600 0.170 0.000 1.297 19 S CA 1.752 60.010 58.200 0.096 0.000 1.266 19 S CB -0.526 62.710 63.200 0.060 0.000 1.542 19 S HN 0.553 nan 8.310 nan 0.000 0.674 20 K N 1.385 121.913 120.400 0.214 0.000 2.185 20 K HA 0.530 4.852 4.320 0.002 0.000 0.269 20 K C -2.878 173.884 176.600 0.272 0.000 0.987 20 K CA -2.397 54.024 56.287 0.223 0.000 0.865 20 K CB 0.917 33.514 32.500 0.161 0.000 1.090 20 K HN 0.067 nan 8.250 nan 0.000 0.450 21 P HA 0.219 nan 4.420 nan 0.000 0.275 21 P C -0.922 176.444 177.300 0.109 0.000 1.228 21 P CA -0.295 62.785 63.100 -0.033 0.000 0.786 21 P CB 0.349 32.053 31.700 0.007 0.000 0.927 22 F N 4.530 124.412 119.950 -0.114 0.000 2.745 22 F HA 0.458 4.987 4.527 0.003 0.000 0.343 22 F C -2.825 172.944 175.800 -0.051 0.000 1.196 22 F CA -2.749 55.245 58.000 -0.011 0.000 1.021 22 F CB 1.694 40.775 39.000 0.135 0.000 1.297 22 F HN 0.161 nan 8.300 nan 0.000 0.486 23 P HA 0.419 nan 4.420 nan 0.000 0.280 23 P C -1.071 176.118 177.300 -0.185 0.000 1.272 23 P CA -0.459 62.376 63.100 -0.441 0.000 0.819 23 P CB 1.524 32.923 31.700 -0.502 0.000 1.122 24 A N 0.919 123.678 122.820 -0.102 0.000 2.371 24 A HA 0.458 4.780 4.320 0.002 0.000 0.257 24 A C -0.224 177.286 177.584 -0.124 0.000 1.089 24 A CA -0.234 51.761 52.037 -0.070 0.000 0.794 24 A CB -0.124 18.849 19.000 -0.045 0.000 1.029 24 A HN 0.343 nan 8.150 nan 0.000 0.488 25 V N 3.886 123.755 119.914 -0.076 0.000 2.483 25 V HA 0.342 4.464 4.120 0.002 0.000 0.297 25 V C -0.609 175.480 176.094 -0.008 0.000 1.027 25 V CA -0.485 61.768 62.300 -0.078 0.000 0.855 25 V CB 1.363 33.155 31.823 -0.053 0.000 0.995 25 V HN 0.694 nan 8.190 nan 0.000 0.424 26 I N 3.494 124.057 120.570 -0.011 0.000 2.404 26 I HA 0.643 4.814 4.170 0.002 0.000 0.293 26 I C 0.247 176.573 176.117 0.349 0.000 0.992 26 I CA 0.224 61.643 61.300 0.199 0.000 1.149 26 I CB 1.770 39.934 38.000 0.273 0.000 1.315 26 I HN 0.612 nan 8.210 nan 0.000 0.446 27 S N 6.896 122.744 115.700 0.247 0.000 2.627 27 S HA 0.627 5.098 4.470 0.002 0.000 0.283 27 S C -2.649 171.901 174.600 -0.082 0.000 1.127 27 S CA -1.075 57.100 58.200 -0.042 0.000 0.863 27 S CB 2.814 65.959 63.200 -0.092 0.000 1.121 27 S HN 0.397 nan 8.310 nan 0.000 0.479 28 P HA 0.274 nan 4.420 nan 0.000 0.274 28 P C -2.445 174.815 177.300 -0.066 0.000 1.231 28 P CA -1.096 61.890 63.100 -0.189 0.000 0.790 28 P CB -0.734 30.751 31.700 -0.358 0.000 0.951 37 A N 3.129 125.965 122.820 0.026 0.000 2.540 37 A HA 0.341 4.662 4.320 0.002 0.000 0.239 37 A C 0.743 178.351 177.584 0.039 0.000 1.061 37 A CA -0.185 51.867 52.037 0.026 0.000 0.758 37 A CB -0.037 18.975 19.000 0.020 0.000 0.991 37 A HN 0.594 nan 8.150 nan 0.000 0.502 38 L N 2.245 123.493 121.223 0.042 0.000 2.529 38 L HA 0.231 4.573 4.340 0.002 0.000 0.287 38 L C 0.922 177.833 176.870 0.068 0.000 1.241 38 L CA 0.850 55.729 54.840 0.065 0.000 0.857 38 L CB 0.290 42.377 42.059 0.046 0.000 1.113 38 L HN 1.015 nan 8.230 nan 0.000 0.504 39 S N 1.131 116.890 115.700 0.099 0.000 2.567 39 S HA 0.248 4.719 4.470 0.002 0.000 0.270 39 S C 0.000 174.680 174.600 0.134 0.000 1.152 39 S CA -0.922 57.332 58.200 0.091 0.000 0.835 39 S CB 1.204 64.443 63.200 0.064 0.000 1.115 39 S HN 0.451 nan 8.310 nan 0.000 0.459 40 L N 1.423 122.716 121.223 0.117 0.000 2.017 40 L HA 0.207 4.548 4.340 0.002 0.000 0.208 40 L C -1.147 175.786 176.870 0.105 0.000 1.073 40 L CA 1.916 56.842 54.840 0.144 0.000 0.745 40 L CB -1.474 40.638 42.059 0.088 0.000 0.894 40 L HN 0.617 nan 8.230 nan 0.000 0.432 41 P HA -0.144 nan 4.420 nan 0.000 0.218 41 P C 1.834 179.143 177.300 0.015 0.000 1.149 41 P CA 0.998 64.103 63.100 0.007 0.000 0.817 41 P CB -0.057 31.643 31.700 0.000 0.000 0.785 42 L N -1.685 119.579 121.223 0.067 0.000 2.093 42 L HA -0.073 4.269 4.340 0.002 0.000 0.208 42 L C 2.088 179.034 176.870 0.126 0.000 1.085 42 L CA 1.690 56.579 54.840 0.081 0.000 0.755 42 L CB -1.300 40.822 42.059 0.105 0.000 0.904 42 L HN -0.132 nan 8.230 nan 0.000 0.435 43 F N 0.621 120.553 119.950 -0.030 0.000 2.060 43 F HA -0.168 4.360 4.527 0.002 0.000 0.295 43 F C 2.655 178.323 175.800 -0.220 0.000 1.120 43 F CA 2.062 59.991 58.000 -0.117 0.000 1.205 43 F CB -1.217 37.717 39.000 -0.110 0.000 0.986 43 F HN 0.305 nan 8.300 nan 0.000 0.470 44 T N -1.300 113.041 114.554 -0.355 0.000 2.778 44 T HA -0.284 4.067 4.350 0.002 0.000 0.269 44 T C 1.958 176.415 174.700 -0.406 0.000 1.050 44 T CA 1.650 63.435 62.100 -0.525 0.000 1.137 44 T CB -0.764 67.908 68.868 -0.327 0.000 0.860 44 T HN 0.524 nan 8.240 nan 0.000 0.468 45 Q N 0.828 120.487 119.800 -0.235 0.000 2.123 45 Q HA -0.102 4.240 4.340 0.002 0.000 0.199 45 Q C 2.210 178.104 176.000 -0.176 0.000 0.966 45 Q CA 1.728 57.428 55.803 -0.173 0.000 0.845 45 Q CB -0.485 28.199 28.738 -0.089 0.000 0.907 45 Q HN 0.620 nan 8.270 nan 0.000 0.439 46 T N 1.464 115.928 114.554 -0.150 0.000 2.867 46 T HA -0.050 4.301 4.350 0.002 0.000 0.268 46 T C 1.920 176.497 174.700 -0.204 0.000 1.057 46 T CA 0.982 63.022 62.100 -0.099 0.000 1.136 46 T CB -0.106 68.780 68.868 0.031 0.000 0.874 46 T HN 0.242 nan 8.240 nan 0.000 0.466 47 I N 0.800 121.106 120.570 -0.441 0.000 2.179 47 I HA -0.198 3.974 4.170 0.002 0.000 0.242 47 I C 2.573 178.400 176.117 -0.483 0.000 1.088 47 I CA 1.415 62.335 61.300 -0.633 0.000 1.357 47 I CB -0.248 37.050 38.000 -1.170 0.000 1.051 47 I HN 0.172 nan 8.210 nan 0.000 0.409 48 K N 0.012 120.159 120.400 -0.422 0.000 2.097 48 K HA -0.128 4.194 4.320 0.002 0.000 0.206 48 K C 2.087 178.559 176.600 -0.213 0.000 1.049 48 K CA 1.806 57.904 56.287 -0.314 0.000 0.933 48 K CB -0.280 32.062 32.500 -0.263 0.000 0.717 48 K HN 0.318 nan 8.250 nan 0.000 0.442 49 T N 1.275 115.731 114.554 -0.163 0.000 2.821 49 T HA -0.079 4.272 4.350 0.002 0.000 0.267 49 T C 1.303 175.970 174.700 -0.055 0.000 1.046 49 T CA 1.022 63.066 62.100 -0.092 0.000 1.139 49 T CB 0.051 68.884 68.868 -0.059 0.000 0.871 49 T HN 0.123 nan 8.240 nan 0.000 0.454 50 Q N 0.710 120.485 119.800 -0.042 0.000 2.217 50 Q HA 0.242 4.583 4.340 0.002 0.000 0.226 50 Q C 1.671 177.717 176.000 0.077 0.000 0.875 50 Q CA -0.056 55.792 55.803 0.074 0.000 0.974 50 Q CB 0.269 29.111 28.738 0.174 0.000 1.079 50 Q HN 0.521 nan 8.270 nan 0.000 0.463 51 K N 0.342 120.693 120.400 -0.082 0.000 2.034 51 K HA -0.236 4.085 4.320 0.002 0.000 0.214 51 K C 1.384 177.981 176.600 -0.004 0.000 1.051 51 K CA 1.532 57.748 56.287 -0.119 0.000 0.931 51 K CB 0.122 32.454 32.500 -0.280 0.000 0.715 51 K HN 0.302 nan 8.250 nan 0.000 0.446 52 H N -0.999 118.142 119.070 0.119 0.000 2.321 52 H HA -0.173 4.384 4.556 0.002 0.000 0.300 52 H C 2.071 177.507 175.328 0.180 0.000 1.087 52 H CA 1.789 57.915 56.048 0.130 0.000 1.319 52 H CB -0.821 29.006 29.762 0.107 0.000 1.379 52 H HN 0.382 nan 8.280 nan 0.000 0.501 53 Y N 1.722 122.150 120.300 0.214 0.000 2.151 53 Y HA -0.214 4.337 4.550 0.002 0.000 0.284 53 Y C 2.470 178.494 175.900 0.206 0.000 1.166 53 Y CA 1.293 59.502 58.100 0.182 0.000 1.163 53 Y CB -0.723 37.829 38.460 0.153 0.000 0.974 53 Y HN 0.036 nan 8.280 nan 0.000 0.511 54 L N -0.332 120.953 121.223 0.103 0.000 2.093 54 L HA -0.183 4.158 4.340 0.002 0.000 0.208 54 L C 2.103 179.070 176.870 0.161 0.000 1.085 54 L CA 1.345 56.250 54.840 0.109 0.000 0.755 54 L CB -0.600 41.674 42.059 0.359 0.000 0.904 54 L HN 0.193 nan 8.230 nan 0.000 0.435 55 D N -0.195 120.326 120.400 0.202 0.000 2.144 55 D HA -0.144 4.497 4.640 0.002 0.000 0.200 55 D C 2.394 178.783 176.300 0.149 0.000 0.978 55 D CA 1.752 55.878 54.000 0.211 0.000 0.833 55 D CB 0.041 40.974 40.800 0.222 0.000 0.961 55 D HN 0.340 nan 8.370 nan 0.000 0.470 56 S N 0.331 116.098 115.700 0.112 0.000 2.406 56 S HA -0.109 4.363 4.470 0.002 0.000 0.228 56 S C 2.038 176.686 174.600 0.079 0.000 1.020 56 S CA 0.337 58.606 58.200 0.115 0.000 0.965 56 S CB -0.365 62.900 63.200 0.109 0.000 0.798 56 S HN 0.113 nan 8.310 nan 0.000 0.488 57 L N 0.833 122.025 121.223 -0.052 0.000 2.027 57 L HA 0.215 4.557 4.340 0.002 0.000 0.206 57 L C 2.317 179.192 176.870 0.009 0.000 1.074 57 L CA 1.415 56.202 54.840 -0.087 0.000 0.745 57 L CB -0.824 41.080 42.059 -0.258 0.000 0.898 57 L HN 0.421 nan 8.230 nan 0.000 0.433 58 L N -1.155 120.100 121.223 0.053 0.000 2.131 58 L HA -0.219 4.122 4.340 0.002 0.000 0.210 58 L C 2.498 179.418 176.870 0.083 0.000 1.092 58 L CA 1.956 56.837 54.840 0.068 0.000 0.759 58 L CB -0.744 41.366 42.059 0.086 0.000 0.903 58 L HN 0.531 nan 8.230 nan 0.000 0.435 59 H N -0.509 118.568 119.070 0.011 0.000 2.389 59 H HA -0.076 4.482 4.556 0.002 0.000 0.299 59 H C 1.986 177.310 175.328 -0.006 0.000 1.081 59 H CA 2.165 58.211 56.048 -0.004 0.000 1.345 59 H CB 0.170 29.930 29.762 -0.003 0.000 1.393 59 H HN 0.529 nan 8.280 nan 0.000 0.520 60 E N -0.756 119.389 120.200 -0.092 0.000 2.122 60 E HA -0.025 4.327 4.350 0.002 0.000 0.190 60 E C 2.064 178.632 176.600 -0.054 0.000 0.977 60 E CA 1.054 57.378 56.400 -0.126 0.000 0.820 60 E CB 0.244 29.944 29.700 -0.001 0.000 0.770 60 E HN 0.344 nan 8.360 nan 0.000 0.462 61 S N -1.179 114.531 115.700 0.018 0.000 2.441 61 S HA 0.135 4.606 4.470 0.002 0.000 0.224 61 S C 1.574 176.274 174.600 0.168 0.000 1.043 61 S CA 0.622 58.888 58.200 0.109 0.000 0.948 61 S CB 0.816 64.081 63.200 0.108 0.000 0.810 61 S HN 0.495 nan 8.310 nan 0.000 0.504 62 G N 1.085 109.947 108.800 0.102 0.000 2.258 62 G HA2 -0.063 3.898 3.960 0.002 0.000 0.233 62 G HA3 -0.063 3.898 3.960 0.002 0.000 0.233 62 G C 0.039 175.039 174.900 0.167 0.000 1.006 62 G CA -0.012 45.169 45.100 0.135 0.000 0.620 62 G HN 1.150 nan 8.290 nan 0.000 0.511 63 A N -1.065 121.847 122.820 0.154 0.000 2.547 63 A HA 0.813 5.134 4.320 0.002 0.000 0.297 63 A C -1.108 176.447 177.584 -0.047 0.000 1.056 63 A CA 0.128 52.191 52.037 0.043 0.000 0.688 63 A CB 2.102 21.116 19.000 0.024 0.000 1.282 63 A HN 1.445 nan 8.150 nan 0.000 0.400 64 V N 2.217 122.079 119.914 -0.087 0.000 2.525 64 V HA 0.496 4.617 4.120 0.002 0.000 0.299 64 V C -0.886 175.063 176.094 -0.243 0.000 1.034 64 V CA -0.420 61.757 62.300 -0.205 0.000 0.863 64 V CB 1.428 33.098 31.823 -0.254 0.000 0.999 64 V HN 0.889 nan 8.190 nan 0.000 0.423 65 L N 5.483 126.552 121.223 -0.257 0.000 2.275 65 L HA 0.654 4.995 4.340 0.002 0.000 0.288 65 L C -1.022 175.760 176.870 -0.147 0.000 1.046 65 L CA 0.265 55.038 54.840 -0.111 0.000 0.805 65 L CB 0.723 42.717 42.059 -0.108 0.000 1.193 65 L HN 0.472 nan 8.230 nan 0.000 0.426 66 F N 5.331 125.468 119.950 0.312 0.000 2.334 66 F HA 0.526 5.054 4.527 0.002 0.000 0.367 66 F C 0.377 176.418 175.800 0.402 0.000 1.115 66 F CA -0.373 57.899 58.000 0.454 0.000 1.116 66 F CB 0.790 40.127 39.000 0.561 0.000 1.230 66 F HN 0.454 nan 8.300 nan 0.000 0.484 67 R N 1.538 122.266 120.500 0.380 0.000 2.562 67 R HA 0.662 5.003 4.340 0.002 0.000 0.298 67 R C 0.670 176.909 176.300 -0.101 0.000 0.961 67 R CA 0.044 56.241 56.100 0.161 0.000 0.881 67 R CB 1.634 31.977 30.300 0.071 0.000 1.159 67 R HN 0.803 nan 8.270 nan 0.000 0.450 68 G N 2.493 111.216 108.800 -0.128 0.000 2.176 68 G HA2 -0.226 3.735 3.960 0.002 0.000 0.232 68 G HA3 -0.226 3.735 3.960 0.002 0.000 0.232 68 G C -0.532 174.082 174.900 -0.477 0.000 0.986 68 G CA -0.104 44.809 45.100 -0.312 0.000 0.643 68 G HN 0.428 nan 8.290 nan 0.000 0.522 69 F N 0.501 120.367 119.950 -0.139 0.000 2.377 69 F HA 0.552 5.080 4.527 0.002 0.000 0.328 69 F C -1.536 174.192 175.800 -0.120 0.000 1.094 69 F CA -2.468 55.352 58.000 -0.301 0.000 1.093 69 F CB 1.116 39.584 39.000 -0.887 0.000 1.214 69 F HN -0.227 nan 8.300 nan 0.000 0.518 70 P HA 0.019 nan 4.420 nan 0.000 0.262 70 P C -0.678 176.706 177.300 0.141 0.000 1.647 70 P CA 0.334 63.500 63.100 0.110 0.000 0.865 70 P CB -0.451 31.309 31.700 0.099 0.000 1.834 71 V N 1.054 121.074 119.914 0.176 0.000 2.299 71 V HA 0.135 4.257 4.120 0.002 0.000 0.255 71 V C 0.997 177.215 176.094 0.206 0.000 1.100 71 V CA 0.064 62.454 62.300 0.150 0.000 0.938 71 V CB -0.130 31.777 31.823 0.140 0.000 1.139 71 V HN 0.258 nan 8.190 nan 0.000 0.490 72 N N 2.333 121.123 118.700 0.149 0.000 2.230 72 N HA 0.149 4.890 4.740 0.002 0.000 0.202 72 N C 0.288 175.905 175.510 0.179 0.000 1.119 72 N CA 0.083 53.233 53.050 0.167 0.000 0.851 72 N CB 0.610 39.156 38.487 0.099 0.000 0.990 72 N HN 0.722 nan 8.380 nan 0.000 0.497 73 S N -1.725 114.080 115.700 0.175 0.000 2.636 73 S HA 0.575 5.047 4.470 0.002 0.000 0.268 73 S C 0.554 175.231 174.600 0.128 0.000 1.159 73 S CA -0.522 57.776 58.200 0.164 0.000 0.815 73 S CB 0.916 64.166 63.200 0.084 0.000 1.130 73 S HN -0.066 nan 8.310 nan 0.000 0.471 74 A N 0.756 123.675 122.820 0.164 0.000 1.902 74 A HA -0.080 4.241 4.320 0.002 0.000 0.217 74 A C 1.781 179.391 177.584 0.044 0.000 1.181 74 A CA 2.030 54.162 52.037 0.158 0.000 0.623 74 A CB -1.226 17.858 19.000 0.140 0.000 0.818 74 A HN 0.918 nan 8.150 nan 0.000 0.443 75 D N -0.196 120.213 120.400 0.015 0.000 2.117 75 D HA -0.166 4.475 4.640 0.002 0.000 0.197 75 D C 1.047 177.311 176.300 -0.061 0.000 0.987 75 D CA 1.509 55.493 54.000 -0.027 0.000 0.829 75 D CB -0.139 40.654 40.800 -0.013 0.000 0.961 75 D HN 0.375 nan 8.370 nan 0.000 0.460 76 D N -0.067 120.305 120.400 -0.047 0.000 2.097 76 D HA -0.157 4.484 4.640 0.002 0.000 0.195 76 D C 1.866 178.105 176.300 -0.101 0.000 0.989 76 D CA 0.432 54.398 54.000 -0.057 0.000 0.827 76 D CB -0.673 40.115 40.800 -0.021 0.000 0.966 76 D HN 0.256 nan 8.370 nan 0.000 0.456 77 F N 2.265 121.967 119.950 -0.414 0.000 2.095 77 F HA -0.202 4.326 4.527 0.001 0.000 0.298 77 F C 1.977 177.580 175.800 -0.329 0.000 1.104 77 F CA 1.365 59.052 58.000 -0.522 0.000 1.232 77 F CB -0.787 37.706 39.000 -0.846 0.000 0.987 77 F HN -0.141 nan 8.300 nan 0.000 0.475 78 N N 0.357 118.811 118.700 -0.410 0.000 2.149 78 N HA -0.196 4.545 4.740 0.002 0.000 0.188 78 N C 1.471 176.767 175.510 -0.356 0.000 1.019 78 N CA 1.855 54.630 53.050 -0.459 0.000 0.857 78 N CB -0.397 37.937 38.487 -0.255 0.000 0.997 78 N HN 0.257 nan 8.380 nan 0.000 0.426 79 D N -0.629 119.624 120.400 -0.244 0.000 2.144 79 D HA -0.088 4.553 4.640 0.002 0.000 0.200 79 D C 1.987 178.129 176.300 -0.263 0.000 0.978 79 D CA 0.676 54.550 54.000 -0.210 0.000 0.833 79 D CB -0.327 40.388 40.800 -0.142 0.000 0.961 79 D HN 0.123 nan 8.370 nan 0.000 0.470 80 V N 0.754 120.511 119.914 -0.261 0.000 2.358 80 V HA -0.187 3.934 4.120 0.002 0.000 0.246 80 V C 2.659 178.568 176.094 -0.308 0.000 1.047 80 V CA 0.946 63.077 62.300 -0.281 0.000 1.035 80 V CB -0.373 31.395 31.823 -0.091 0.000 0.658 80 V HN 0.053 nan 8.190 nan 0.000 0.452 81 V N -0.000 119.593 119.914 -0.536 0.000 2.407 81 V HA -0.276 3.846 4.120 0.002 0.000 0.248 81 V C 2.492 178.372 176.094 -0.356 0.000 1.055 81 V CA 2.257 64.125 62.300 -0.720 0.000 1.049 81 V CB -0.563 30.686 31.823 -0.955 0.000 0.662 81 V HN 0.622 nan 8.190 nan 0.000 0.455 82 E N 0.560 120.569 120.200 -0.319 0.000 2.106 82 E HA -0.149 4.202 4.350 0.002 0.000 0.192 82 E C 2.127 178.574 176.600 -0.254 0.000 0.984 82 E CA 1.366 57.623 56.400 -0.238 0.000 0.806 82 E CB -0.359 29.213 29.700 -0.213 0.000 0.750 82 E HN 0.546 nan 8.360 nan 0.000 0.458 83 A N -0.480 122.146 122.820 -0.324 0.000 1.969 83 A HA -0.087 4.234 4.320 0.002 0.000 0.218 83 A C 1.839 179.108 177.584 -0.526 0.000 1.169 83 A CA 0.952 52.730 52.037 -0.432 0.000 0.635 83 A CB -0.730 17.926 19.000 -0.574 0.000 0.810 83 A HN 0.359 nan 8.150 nan 0.000 0.445 84 F N -0.284 119.395 119.950 -0.451 0.000 2.407 84 F HA 0.175 4.703 4.527 0.002 0.000 0.299 84 F C 2.122 177.445 175.800 -0.796 0.000 1.097 84 F CA 1.037 58.666 58.000 -0.620 0.000 1.422 84 F CB -0.295 38.387 39.000 -0.530 0.000 1.067 84 F HN 0.386 nan 8.300 nan 0.000 0.539 85 G N -0.270 108.314 108.800 -0.361 0.000 2.166 85 G HA2 -0.335 3.627 3.960 0.002 0.000 0.260 85 G HA3 -0.335 3.627 3.960 0.002 0.000 0.260 85 G C 0.237 175.056 174.900 -0.135 0.000 0.986 85 G CA -0.093 44.858 45.100 -0.248 0.000 0.683 85 G HN 0.160 nan 8.290 nan 0.000 0.527 86 F N 1.518 121.549 119.950 0.135 0.000 2.459 86 F HA 0.341 4.869 4.527 0.002 0.000 0.346 86 F C 1.024 176.874 175.800 0.083 0.000 1.128 86 F CA -1.366 56.707 58.000 0.123 0.000 1.268 86 F CB 0.387 39.491 39.000 0.174 0.000 1.161 86 F HN -0.020 nan 8.300 nan 0.000 0.583 87 D N 1.545 122.103 120.400 0.264 0.000 2.424 87 D HA -0.023 4.619 4.640 0.002 0.000 0.244 87 D C 0.219 176.611 176.300 0.153 0.000 1.134 87 D CA 0.037 54.129 54.000 0.153 0.000 0.881 87 D CB 0.643 41.510 40.800 0.112 0.000 1.191 87 D HN 0.605 nan 8.370 nan 0.000 0.445 88 E N 1.680 121.945 120.200 0.109 0.000 2.383 88 E HA 0.076 4.427 4.350 0.002 0.000 0.264 88 E C -0.642 176.017 176.600 0.098 0.000 1.050 88 E CA -0.725 55.737 56.400 0.104 0.000 0.896 88 E CB 0.725 30.465 29.700 0.067 0.000 0.982 88 E HN 0.187 nan 8.360 nan 0.000 0.424 89 L N 7.034 128.324 121.223 0.111 0.000 2.315 89 L HA 0.294 4.636 4.340 0.002 0.000 0.283 89 L C -2.141 174.788 176.870 0.097 0.000 1.089 89 L CA -1.572 53.330 54.840 0.103 0.000 0.833 89 L CB 0.683 42.816 42.059 0.125 0.000 1.170 89 L HN 0.459 nan 8.230 nan 0.000 0.442 90 P HA 0.022 nan 4.420 nan 0.000 0.276 90 P C -1.242 176.140 177.300 0.136 0.000 1.235 90 P CA -0.186 62.969 63.100 0.091 0.000 0.772 90 P CB 0.422 32.158 31.700 0.060 0.000 0.871 91 Y N 3.576 123.865 120.300 -0.019 0.000 2.425 91 Y HA 0.132 4.683 4.550 0.003 0.000 0.331 91 Y C 0.640 176.536 175.900 -0.006 0.000 1.157 91 Y CA 0.168 58.247 58.100 -0.034 0.000 1.372 91 Y CB 0.473 38.890 38.460 -0.072 0.000 1.253 91 Y HN 0.196 nan 8.280 nan 0.000 0.536 92 V N 3.397 123.041 119.914 -0.450 0.000 5.043 92 V HA 0.727 4.848 4.120 0.002 0.000 0.147 92 V C 0.536 176.236 176.094 -0.656 0.000 0.943 92 V CA 0.128 62.199 62.300 -0.383 0.000 1.408 92 V CB 0.331 32.069 31.823 -0.141 0.000 2.221 92 V HN 0.891 nan 8.190 nan 0.000 0.440 93 G N -2.362 106.209 108.800 -0.382 0.000 2.606 93 G HA2 0.552 4.514 3.960 0.002 0.000 0.300 93 G HA3 0.552 4.514 3.960 0.002 0.000 0.300 93 G C 0.378 175.216 174.900 -0.103 0.000 1.360 93 G CA 0.123 45.057 45.100 -0.277 0.000 0.783 93 G HN 1.540 nan 8.290 nan 0.000 0.484 94 G N -1.893 106.844 108.800 -0.106 0.000 2.175 94 G HA2 0.250 4.211 3.960 0.002 0.000 0.244 94 G HA3 0.250 4.211 3.960 0.002 0.000 0.244 94 G C 0.661 175.537 174.900 -0.038 0.000 0.982 94 G CA 1.316 46.367 45.100 -0.081 0.000 0.641 94 G HN 2.057 nan 8.290 nan 0.000 0.527 95 A N -0.424 122.408 122.820 0.020 0.000 3.158 95 A HA 1.065 5.387 4.320 0.002 0.000 0.217 95 A C 0.569 178.184 177.584 0.051 0.000 1.469 95 A CA 0.594 52.686 52.037 0.091 0.000 0.885 95 A CB 0.665 19.808 19.000 0.239 0.000 1.662 95 A HN 2.016 nan 8.150 nan 0.000 0.512 96 A N -0.401 122.465 122.820 0.075 0.000 2.322 96 A HA 0.750 5.071 4.320 0.002 0.000 0.327 96 A C -2.640 174.974 177.584 0.049 0.000 1.134 96 A CA -1.900 50.160 52.037 0.039 0.000 0.831 96 A CB 0.078 19.099 19.000 0.035 0.000 1.288 96 A HN 0.510 nan 8.150 nan 0.000 0.472 97 P HA -0.012 nan 4.420 nan 0.000 0.235 97 P C -0.427 176.883 177.300 0.017 0.000 1.080 97 P CA 0.739 63.853 63.100 0.023 0.000 1.096 97 P CB -0.266 31.440 31.700 0.009 0.000 1.085 98 R N 1.921 122.395 120.500 -0.043 0.000 2.459 98 R HA 0.470 4.812 4.340 0.002 0.000 0.281 98 R C 0.130 176.395 176.300 -0.057 0.000 1.050 98 R CA -0.088 55.948 56.100 -0.107 0.000 1.055 98 R CB 0.890 30.897 30.300 -0.489 0.000 1.045 98 R HN 0.234 nan 8.270 nan 0.000 0.495 99 T N 1.249 115.829 114.554 0.043 0.000 2.930 99 T HA 0.118 4.469 4.350 0.002 0.000 0.313 99 T C -0.539 174.226 174.700 0.108 0.000 1.019 99 T CA -0.522 61.610 62.100 0.053 0.000 1.004 99 T CB 1.465 70.371 68.868 0.063 0.000 0.987 99 T HN 0.467 nan 8.240 nan 0.000 0.456 100 S N 2.520 118.254 115.700 0.056 0.000 2.533 100 S HA 0.228 4.699 4.470 0.002 0.000 0.282 100 S C 1.243 175.894 174.600 0.084 0.000 1.304 100 S CA -0.522 57.730 58.200 0.088 0.000 1.063 100 S CB 0.253 63.469 63.200 0.026 0.000 0.881 100 S HN 0.466 nan 8.310 nan 0.000 0.493 101 V N 5.140 125.116 119.914 0.103 0.000 2.484 101 V HA 0.354 4.475 4.120 0.002 0.000 0.236 101 V C 0.599 176.722 176.094 0.048 0.000 1.062 101 V CA 0.684 63.028 62.300 0.074 0.000 1.081 101 V CB 0.196 32.072 31.823 0.088 0.000 0.751 101 V HN 0.702 nan 8.190 nan 0.000 0.484 102 V N -0.629 119.310 119.914 0.041 0.000 2.924 102 V HA 0.661 4.783 4.120 0.002 0.000 0.300 102 V C 0.366 176.452 176.094 -0.014 0.000 1.227 102 V CA 0.331 62.636 62.300 0.009 0.000 0.954 102 V CB 1.026 32.848 31.823 -0.002 0.000 1.055 102 V HN 0.858 nan 8.190 nan 0.000 0.429 103 G N 6.892 115.678 108.800 -0.023 0.000 2.665 103 G HA2 -0.356 3.605 3.960 0.002 0.000 0.326 103 G HA3 -0.356 3.605 3.960 0.002 0.000 0.326 103 G C 0.624 175.509 174.900 -0.026 0.000 1.231 103 G CA 1.046 46.121 45.100 -0.042 0.000 0.992 103 G HN 1.130 nan 8.290 nan 0.000 0.549 104 R N -0.250 120.213 120.500 -0.062 0.000 2.334 104 R HA 0.392 4.734 4.340 0.002 0.000 0.220 104 R C 0.237 176.558 176.300 0.035 0.000 0.917 104 R CA 0.044 56.133 56.100 -0.019 0.000 1.073 104 R CB 0.504 30.763 30.300 -0.068 0.000 1.056 104 R HN 0.246 nan 8.270 nan 0.000 0.506 105 V N 2.214 122.125 119.914 -0.005 0.000 2.481 105 V HA 0.394 4.515 4.120 0.002 0.000 0.286 105 V C -0.309 175.909 176.094 0.206 0.000 1.042 105 V CA -0.543 61.779 62.300 0.038 0.000 0.928 105 V CB 0.853 32.666 31.823 -0.017 0.000 0.986 105 V HN 0.142 nan 8.190 nan 0.000 0.462 106 F N 1.049 121.044 119.950 0.075 0.000 2.685 106 F HA 0.856 5.384 4.527 0.003 0.000 0.315 106 F C -0.366 175.480 175.800 0.077 0.000 1.126 106 F CA -0.942 57.085 58.000 0.045 0.000 0.950 106 F CB 1.763 40.753 39.000 -0.017 0.000 1.360 106 F HN 0.418 nan 8.300 nan 0.000 0.469 107 T N 0.136 114.830 114.554 0.232 0.000 2.812 107 T HA 0.865 5.216 4.350 0.002 0.000 0.282 107 T C -0.706 174.146 174.700 0.254 0.000 0.990 107 T CA -0.427 61.748 62.100 0.125 0.000 0.960 107 T CB 1.190 70.100 68.868 0.069 0.000 0.948 107 T HN 1.196 nan 8.240 nan 0.000 0.438 108 A N 3.535 126.496 122.820 0.236 0.000 2.337 108 A HA 0.735 5.056 4.320 0.002 0.000 0.329 108 A C -0.185 177.478 177.584 0.133 0.000 1.146 108 A CA -1.218 50.961 52.037 0.236 0.000 0.800 108 A CB 0.514 19.717 19.000 0.338 0.000 1.220 108 A HN 0.938 nan 8.150 nan 0.000 0.472 109 N N 1.998 120.758 118.700 0.099 0.000 2.420 109 N HA 0.398 5.139 4.740 0.002 0.000 0.249 109 N C -0.372 175.181 175.510 0.071 0.000 1.033 109 N CA -0.433 52.661 53.050 0.072 0.000 0.944 109 N CB 0.799 39.316 38.487 0.050 0.000 1.113 109 N HN 0.677 nan 8.380 nan 0.000 0.502 110 E N 0.490 120.738 120.200 0.080 0.000 2.790 110 E HA 0.328 4.679 4.350 0.002 0.000 0.256 110 E C 0.062 176.698 176.600 0.061 0.000 1.246 110 E CA -1.045 55.402 56.400 0.079 0.000 1.041 110 E CB 0.417 30.179 29.700 0.103 0.000 1.272 110 E HN 0.680 nan 8.360 nan 0.000 0.603 111 S N 0.126 115.856 115.700 0.050 0.000 2.600 111 S HA 0.213 4.684 4.470 0.002 0.000 0.265 111 S C -2.342 172.275 174.600 0.028 0.000 1.325 111 S CA -1.286 56.929 58.200 0.026 0.000 1.002 111 S CB 0.002 63.211 63.200 0.014 0.000 0.921 111 S HN 0.158 nan 8.310 nan 0.000 0.554 112 P HA 0.067 nan 4.420 nan 0.000 0.269 112 P C -1.575 175.626 177.300 -0.166 0.000 1.205 112 P CA -1.017 62.042 63.100 -0.069 0.000 0.780 112 P CB -0.090 31.564 31.700 -0.076 0.000 0.858 113 P HA -0.219 nan 4.420 nan 0.000 0.219 113 P C 0.828 177.748 177.300 -0.633 0.000 1.146 113 P CA 1.580 64.025 63.100 -1.091 0.000 0.808 113 P CB -0.168 30.590 31.700 -1.570 0.000 0.779 114 D N -0.924 119.270 120.400 -0.343 0.000 2.312 114 D HA -0.102 4.540 4.640 0.002 0.000 0.211 114 D C 0.810 177.039 176.300 -0.118 0.000 0.964 114 D CA 0.459 54.340 54.000 -0.199 0.000 0.877 114 D CB -0.392 40.325 40.800 -0.138 0.000 0.924 114 D HN 0.271 nan 8.370 nan 0.000 0.515 115 Q N 0.177 119.917 119.800 -0.101 0.000 2.256 115 Q HA 0.300 4.642 4.340 0.002 0.000 0.232 115 Q C -0.298 175.694 176.000 -0.014 0.000 0.965 115 Q CA -0.451 55.327 55.803 -0.042 0.000 0.908 115 Q CB 1.576 30.299 28.738 -0.025 0.000 1.209 115 Q HN -0.059 nan 8.270 nan 0.000 0.489 116 K N 1.874 122.273 120.400 -0.002 0.000 2.339 116 K HA 0.371 4.692 4.320 0.002 0.000 0.264 116 K C -1.067 175.532 176.600 -0.002 0.000 0.986 116 K CA -0.348 55.938 56.287 -0.001 0.000 0.866 116 K CB 0.678 33.176 32.500 -0.003 0.000 1.103 116 K HN 0.516 nan 8.250 nan 0.000 0.441 117 I N 6.970 127.535 120.570 -0.007 0.000 2.371 117 I HA 0.190 4.362 4.170 0.002 0.000 0.290 117 I C -1.958 174.125 176.117 -0.056 0.000 1.028 117 I CA -2.309 58.988 61.300 -0.005 0.000 1.345 117 I CB 1.146 39.166 38.000 0.033 0.000 1.407 117 I HN 0.429 nan 8.210 nan 0.000 0.501 118 P HA 0.069 nan 4.420 nan 0.000 0.273 118 P C -0.584 176.726 177.300 0.017 0.000 1.250 118 P CA -0.230 62.865 63.100 -0.010 0.000 0.793 118 P CB 0.392 32.135 31.700 0.071 0.000 1.011 119 F N 1.415 121.425 119.950 0.099 0.000 2.471 119 F HA 0.266 4.794 4.527 0.002 0.000 0.353 119 F C 1.449 177.307 175.800 0.097 0.000 1.113 119 F CA 1.373 59.403 58.000 0.051 0.000 1.262 119 F CB 0.088 39.088 39.000 -0.000 0.000 1.146 119 F HN 0.418 nan 8.300 nan 0.000 0.578 120 H N 0.608 119.650 119.070 -0.047 0.000 2.987 120 H HA 0.296 4.853 4.556 0.002 0.000 0.316 120 H C -1.656 173.466 175.328 -0.343 0.000 1.380 120 H CA -1.003 54.951 56.048 -0.156 0.000 1.160 120 H CB 0.694 30.392 29.762 -0.106 0.000 1.865 120 H HN 0.543 nan 8.280 nan 0.000 0.521 121 H N 0.665 119.541 119.070 -0.323 0.000 2.472 121 H HA 0.141 4.698 4.556 0.002 0.000 0.335 121 H C -0.225 174.967 175.328 -0.227 0.000 1.136 121 H CA -0.437 55.333 56.048 -0.463 0.000 1.264 121 H CB 2.017 31.117 29.762 -1.103 0.000 1.486 121 H HN 0.571 nan 8.280 nan 0.000 0.517 122 E N 2.312 122.564 120.200 0.086 0.000 2.417 122 E HA -0.012 4.339 4.350 0.002 0.000 0.261 122 E C 0.087 176.819 176.600 0.220 0.000 1.000 122 E CA 0.073 56.635 56.400 0.270 0.000 0.919 122 E CB 0.078 29.973 29.700 0.325 0.000 0.955 122 E HN 0.561 nan 8.360 nan 0.000 0.455 123 M N 2.795 122.542 119.600 0.245 0.000 2.206 123 M HA -0.346 4.135 4.480 0.002 0.000 0.197 123 M C 0.890 177.296 176.300 0.176 0.000 0.375 123 M CA 0.656 56.083 55.300 0.212 0.000 0.410 123 M CB -1.296 31.460 32.600 0.259 0.000 1.204 123 M HN 0.586 nan 8.290 nan 0.000 0.932 124 A N -0.535 122.314 122.820 0.049 0.000 2.024 124 A HA -0.164 4.157 4.320 0.002 0.000 0.220 124 A C 1.769 179.409 177.584 0.093 0.000 1.164 124 A CA 1.851 53.864 52.037 -0.041 0.000 0.643 124 A CB -0.127 18.714 19.000 -0.264 0.000 0.806 124 A HN 0.698 nan 8.150 nan 0.000 0.451 125 Q N -0.757 119.070 119.800 0.044 0.000 2.222 125 Q HA 0.319 4.660 4.340 0.002 0.000 0.206 125 Q C -0.555 175.504 176.000 0.098 0.000 0.877 125 Q CA 0.075 55.891 55.803 0.022 0.000 0.958 125 Q CB 0.552 29.236 28.738 -0.091 0.000 1.075 125 Q HN 0.359 nan 8.270 nan 0.000 0.483 126 V N 0.174 120.193 119.914 0.175 0.000 2.547 126 V HA 0.275 4.396 4.120 0.002 0.000 0.299 126 V C 1.215 177.454 176.094 0.241 0.000 1.040 126 V CA -0.662 61.749 62.300 0.184 0.000 0.913 126 V CB 1.879 33.814 31.823 0.186 0.000 0.992 126 V HN 0.196 nan 8.190 nan 0.000 0.449 127 R N 2.105 122.691 120.500 0.143 0.000 2.080 127 R HA -0.098 4.244 4.340 0.002 0.000 0.236 127 R C 0.296 176.603 176.300 0.011 0.000 1.137 127 R CA 1.559 57.716 56.100 0.096 0.000 0.943 127 R CB 0.236 30.565 30.300 0.048 0.000 0.846 127 R HN 0.760 nan 8.270 nan 0.000 0.431 128 E N 0.939 121.131 120.200 -0.014 0.000 2.136 128 E HA 0.128 4.480 4.350 0.002 0.000 0.246 128 E C -1.092 175.463 176.600 -0.075 0.000 1.017 128 E CA -0.411 55.909 56.400 -0.134 0.000 0.883 128 E CB 0.402 30.063 29.700 -0.066 0.000 1.199 128 E HN 0.213 nan 8.360 nan 0.000 0.447 129 F N 0.105 120.086 119.950 0.053 0.000 2.370 129 F HA 0.689 5.218 4.527 0.002 0.000 0.324 129 F C -2.211 173.640 175.800 0.084 0.000 1.116 129 F CA -3.719 54.332 58.000 0.084 0.000 1.123 129 F CB -0.214 38.859 39.000 0.121 0.000 1.238 129 F HN 0.033 nan 8.300 nan 0.000 0.536 130 P HA 0.102 nan 4.420 nan 0.000 0.268 130 P C 0.347 177.834 177.300 0.310 0.000 1.204 130 P CA 0.011 63.257 63.100 0.243 0.000 0.768 130 P CB 1.142 32.976 31.700 0.224 0.000 0.842 131 S N 2.173 118.004 115.700 0.219 0.000 2.425 131 S HA 0.060 4.531 4.470 0.002 0.000 0.225 131 S C 0.483 175.202 174.600 0.199 0.000 1.024 131 S CA 0.707 59.096 58.200 0.315 0.000 0.951 131 S CB -0.171 63.188 63.200 0.264 0.000 0.796 131 S HN 0.373 nan 8.310 nan 0.000 0.498 132 K N 0.339 120.775 120.400 0.061 0.000 2.512 132 K HA 0.742 5.063 4.320 0.002 0.000 0.263 132 K C -1.415 175.150 176.600 -0.059 0.000 0.966 132 K CA -0.877 55.367 56.287 -0.072 0.000 0.851 132 K CB 2.362 34.682 32.500 -0.300 0.000 1.395 132 K HN 0.319 nan 8.250 nan 0.000 0.440 133 L N -2.104 119.012 121.223 -0.178 0.000 2.469 133 L HA 0.709 5.050 4.340 0.002 0.000 0.256 133 L C -1.398 175.265 176.870 -0.345 0.000 1.006 133 L CA -1.005 53.724 54.840 -0.186 0.000 0.832 133 L CB 1.381 43.278 42.059 -0.270 0.000 1.421 133 L HN 0.416 nan 8.230 nan 0.000 0.410 134 F N 0.867 120.686 119.950 -0.219 0.000 2.532 134 F HA 0.734 5.263 4.527 0.003 0.000 0.321 134 F C -0.809 174.897 175.800 -0.158 0.000 1.089 134 F CA -0.283 57.702 58.000 -0.025 0.000 0.926 134 F CB 2.227 41.395 39.000 0.280 0.000 1.168 134 F HN 0.229 nan 8.300 nan 0.000 0.459 135 F N 2.621 122.789 119.950 0.362 0.000 2.529 135 F HA 0.398 4.926 4.527 0.002 0.000 0.320 135 F C -1.020 174.734 175.800 -0.077 0.000 1.118 135 F CA -1.383 56.687 58.000 0.117 0.000 0.915 135 F CB 1.571 40.702 39.000 0.218 0.000 1.161 135 F HN 0.293 nan 8.300 nan 0.000 0.445 136 Y N 3.389 123.389 120.300 -0.499 0.000 2.361 136 Y HA 0.492 5.042 4.550 0.001 0.000 0.337 136 Y C -1.095 174.354 175.900 -0.752 0.000 0.965 136 Y CA -1.841 55.764 58.100 -0.824 0.000 1.091 136 Y CB 1.322 38.681 38.460 -1.835 0.000 1.182 136 Y HN 0.709 nan 8.280 nan 0.000 0.450 137 C N 7.534 126.062 119.300 -1.287 0.000 2.256 137 C HA 0.293 4.754 4.460 0.002 0.000 0.333 137 C C 1.288 175.481 174.990 -1.328 0.000 1.183 137 C CA -0.079 58.186 59.018 -1.255 0.000 1.692 137 C CB -1.250 25.973 27.740 -0.861 0.000 2.274 137 C HN 1.125 nan 8.230 nan 0.000 0.509 138 E N 3.291 122.795 120.200 -1.160 0.000 2.216 138 E HA 0.185 4.536 4.350 0.002 0.000 0.192 138 E C -0.119 176.266 176.600 -0.358 0.000 0.973 138 E CA 0.720 56.694 56.400 -0.711 0.000 0.851 138 E CB 0.334 29.820 29.700 -0.358 0.000 0.804 138 E HN 0.815 nan 8.360 nan 0.000 0.477 139 I N 2.878 123.229 120.570 -0.365 0.000 2.503 139 I HA 0.110 4.281 4.170 0.002 0.000 0.282 139 I C -0.781 175.179 176.117 -0.261 0.000 1.059 139 I CA -0.732 60.426 61.300 -0.237 0.000 1.081 139 I CB 1.719 39.612 38.000 -0.179 0.000 1.210 139 I HN 0.034 nan 8.210 nan 0.000 0.450 140 E N 6.619 126.707 120.200 -0.188 0.000 2.415 140 E HA 0.241 4.592 4.350 0.002 0.000 0.262 140 E C -2.514 174.016 176.600 -0.117 0.000 1.038 140 E CA -1.754 54.561 56.400 -0.142 0.000 0.921 140 E CB -0.217 29.454 29.700 -0.049 0.000 0.950 140 E HN 0.199 nan 8.360 nan 0.000 0.438 141 P HA -0.039 nan 4.420 nan 0.000 0.268 141 P C 0.227 177.531 177.300 0.006 0.000 1.205 141 P CA -0.203 62.855 63.100 -0.070 0.000 0.771 141 P CB 0.787 32.447 31.700 -0.067 0.000 0.858 142 K N 1.515 121.939 120.400 0.040 0.000 2.057 142 K HA -0.097 4.225 4.320 0.002 0.000 0.207 142 K C 0.005 176.635 176.600 0.050 0.000 1.049 142 K CA 1.189 57.500 56.287 0.041 0.000 0.931 142 K CB -0.024 32.507 32.500 0.052 0.000 0.714 142 K HN 0.533 nan 8.250 nan 0.000 0.440 143 C N -0.766 118.583 119.300 0.082 0.000 2.891 143 C HA 0.575 5.037 4.460 0.002 0.000 0.342 143 C C 0.600 175.658 174.990 0.114 0.000 1.126 143 C CA 0.066 59.129 59.018 0.076 0.000 1.322 143 C CB 0.659 28.433 27.740 0.058 0.000 1.763 143 C HN 0.942 nan 8.230 nan 0.000 0.491 144 G N 3.403 112.256 108.800 0.087 0.000 2.583 144 G HA2 0.249 4.211 3.960 0.002 0.000 0.292 144 G HA3 0.249 4.211 3.960 0.002 0.000 0.292 144 G C 1.261 176.239 174.900 0.129 0.000 1.203 144 G CA 1.333 46.494 45.100 0.101 0.000 0.987 144 G HN 2.863 nan 8.290 nan 0.000 0.554 145 G N -0.614 108.300 108.800 0.191 0.000 2.233 145 G HA2 -0.093 3.868 3.960 0.002 0.000 0.270 145 G HA3 -0.093 3.868 3.960 0.002 0.000 0.270 145 G C 0.287 175.264 174.900 0.128 0.000 1.011 145 G CA 1.898 47.085 45.100 0.145 0.000 0.762 145 G HN 1.255 nan 8.290 nan 0.000 0.511 146 E N -0.284 119.970 120.200 0.091 0.000 2.391 146 E HA 0.522 4.873 4.350 0.002 0.000 0.255 146 E C 0.574 177.174 176.600 -0.000 0.000 1.187 146 E CA 0.454 56.857 56.400 0.006 0.000 0.941 146 E CB 0.434 30.070 29.700 -0.106 0.000 1.010 146 E HN 0.066 nan 8.360 nan 0.000 0.458 147 T N 2.977 117.444 114.554 -0.144 0.000 3.253 147 T HA 0.304 4.655 4.350 0.002 0.000 0.391 147 T C -2.503 172.116 174.700 -0.134 0.000 1.527 147 T CA -1.497 60.547 62.100 -0.093 0.000 1.268 147 T CB 0.545 69.401 68.868 -0.021 0.000 1.126 147 T HN 0.196 nan 8.240 nan 0.000 0.620 148 P HA 0.253 nan 4.420 nan 0.000 0.265 148 P C -0.365 177.044 177.300 0.181 0.000 1.193 148 P CA -0.251 62.864 63.100 0.024 0.000 0.765 148 P CB 0.334 32.058 31.700 0.041 0.000 0.823 149 I N -0.130 120.576 120.570 0.227 0.000 2.828 149 I HA 0.819 4.990 4.170 0.002 0.000 0.302 149 I C -1.105 175.265 176.117 0.422 0.000 1.101 149 I CA -1.280 60.216 61.300 0.327 0.000 1.031 149 I CB 2.522 40.623 38.000 0.168 0.000 1.231 149 I HN 0.113 nan 8.210 nan 0.000 0.427 150 V N 5.538 125.654 119.914 0.336 0.000 2.971 150 V HA 0.478 4.600 4.120 0.002 0.000 0.309 150 V C -0.834 175.167 176.094 -0.154 0.000 1.130 150 V CA -0.713 61.635 62.300 0.080 0.000 0.964 150 V CB 2.578 34.222 31.823 -0.298 0.000 1.029 150 V HN 0.723 nan 8.190 nan 0.000 0.427 151 L N 4.437 125.319 121.223 -0.570 0.000 2.369 151 L HA 0.255 4.596 4.340 0.002 0.000 0.279 151 L C 1.746 178.420 176.870 -0.327 0.000 1.108 151 L CA 0.436 54.924 54.840 -0.587 0.000 0.852 151 L CB 1.377 42.831 42.059 -1.008 0.000 1.169 151 L HN 0.888 nan 8.230 nan 0.000 0.452 152 S N 2.359 118.026 115.700 -0.055 0.000 2.383 152 S HA -0.207 4.264 4.470 0.002 0.000 0.229 152 S C 2.007 176.695 174.600 0.147 0.000 1.030 152 S CA 1.610 59.884 58.200 0.124 0.000 1.002 152 S CB -0.154 63.280 63.200 0.390 0.000 0.829 152 S HN 0.849 nan 8.310 nan 0.000 0.467 153 H N -0.072 119.015 119.070 0.029 0.000 2.462 153 H HA 0.080 4.637 4.556 0.002 0.000 0.292 153 H C 2.052 177.407 175.328 0.046 0.000 1.049 153 H CA 1.397 57.490 56.048 0.076 0.000 1.334 153 H CB -0.879 28.887 29.762 0.006 0.000 1.404 153 H HN 0.346 nan 8.280 nan 0.000 0.544 154 V N 1.437 120.866 119.914 -0.809 0.000 2.307 154 V HA -0.207 3.914 4.120 0.002 0.000 0.245 154 V C 3.079 178.981 176.094 -0.321 0.000 1.045 154 V CA 1.337 63.264 62.300 -0.621 0.000 1.024 154 V CB -0.544 30.831 31.823 -0.747 0.000 0.651 154 V HN 0.251 nan 8.190 nan 0.000 0.449 155 V N -0.494 119.237 119.914 -0.306 0.000 2.332 155 V HA -0.329 3.792 4.120 0.002 0.000 0.248 155 V C 2.240 178.105 176.094 -0.382 0.000 1.055 155 V CA 2.656 64.729 62.300 -0.380 0.000 1.038 155 V CB -0.888 30.672 31.823 -0.440 0.000 0.651 155 V HN 0.691 nan 8.190 nan 0.000 0.450 156 Y N 1.340 121.536 120.300 -0.173 0.000 2.145 156 Y HA -0.229 4.322 4.550 0.002 0.000 0.286 156 Y C 2.540 178.435 175.900 -0.007 0.000 1.145 156 Y CA 2.108 60.243 58.100 0.059 0.000 1.148 156 Y CB -0.316 38.323 38.460 0.298 0.000 0.981 156 Y HN 0.347 nan 8.280 nan 0.000 0.507 157 E N -0.083 120.039 120.200 -0.130 0.000 2.110 157 E HA -0.218 4.134 4.350 0.002 0.000 0.193 157 E C 2.290 178.749 176.600 -0.235 0.000 0.988 157 E CA 1.261 57.538 56.400 -0.206 0.000 0.804 157 E CB -0.166 29.517 29.700 -0.030 0.000 0.745 157 E HN 0.531 nan 8.360 nan 0.000 0.458 158 R N -0.214 120.150 120.500 -0.228 0.000 2.115 158 R HA 0.011 4.352 4.340 0.002 0.000 0.226 158 R C 2.306 178.474 176.300 -0.221 0.000 1.100 158 R CA 0.737 56.714 56.100 -0.204 0.000 0.980 158 R CB -0.028 30.154 30.300 -0.197 0.000 0.875 158 R HN 0.158 nan 8.270 nan 0.000 0.445 159 M N 0.734 120.152 119.600 -0.303 0.000 2.132 159 M HA -0.129 4.352 4.480 0.002 0.000 0.263 159 M C 2.145 178.390 176.300 -0.091 0.000 1.065 159 M CA 1.547 56.716 55.300 -0.219 0.000 1.122 159 M CB -0.632 31.671 32.600 -0.495 0.000 1.365 159 M HN -0.013 nan 8.290 nan 0.000 0.411 160 K N 0.029 120.288 120.400 -0.235 0.000 2.148 160 K HA -0.207 4.114 4.320 0.002 0.000 0.204 160 K C 1.525 178.058 176.600 -0.112 0.000 1.050 160 K CA 1.803 57.979 56.287 -0.185 0.000 0.942 160 K CB -0.015 32.233 32.500 -0.419 0.000 0.724 160 K HN 0.184 nan 8.250 nan 0.000 0.446 161 D N 0.177 120.491 120.400 -0.143 0.000 2.123 161 D HA -0.093 4.548 4.640 0.002 0.000 0.200 161 D C 1.746 177.967 176.300 -0.132 0.000 0.976 161 D CA 1.078 55.010 54.000 -0.113 0.000 0.831 161 D CB 0.309 41.041 40.800 -0.113 0.000 0.974 161 D HN 0.018 nan 8.370 nan 0.000 0.469 162 K N -0.701 119.587 120.400 -0.187 0.000 2.076 162 K HA 0.005 4.326 4.320 0.002 0.000 0.204 162 K C 0.278 176.562 176.600 -0.527 0.000 1.051 162 K CA 0.802 56.867 56.287 -0.371 0.000 0.949 162 K CB 0.138 32.369 32.500 -0.448 0.000 0.726 162 K HN 0.391 nan 8.250 nan 0.000 0.443 163 H N 0.390 119.469 119.070 0.015 0.000 2.336 163 H HA 0.163 4.721 4.556 0.002 0.000 0.230 163 H C -1.926 173.486 175.328 0.140 0.000 1.426 163 H CA -1.588 54.515 56.048 0.091 0.000 1.359 163 H CB 1.123 30.967 29.762 0.137 0.000 1.555 163 H HN 0.040 nan 8.280 nan 0.000 0.512 164 P HA -0.193 nan 4.420 nan 0.000 0.216 164 P C 1.206 178.592 177.300 0.144 0.000 1.153 164 P CA 1.251 64.416 63.100 0.109 0.000 0.858 164 P CB 0.675 32.405 31.700 0.051 0.000 0.789 165 E N -1.097 119.201 120.200 0.163 0.000 2.051 165 E HA -0.170 4.181 4.350 0.002 0.000 0.192 165 E C 2.039 178.761 176.600 0.204 0.000 0.991 165 E CA 0.825 57.315 56.400 0.150 0.000 0.799 165 E CB -0.632 29.149 29.700 0.135 0.000 0.748 165 E HN 0.191 nan 8.360 nan 0.000 0.449 166 F N 1.695 121.735 119.950 0.149 0.000 2.095 166 F HA -0.226 4.303 4.527 0.002 0.000 0.298 166 F C 2.145 178.091 175.800 0.243 0.000 1.104 166 F CA 1.120 59.240 58.000 0.200 0.000 1.232 166 F CB -0.399 38.705 39.000 0.174 0.000 0.987 166 F HN -0.224 nan 8.300 nan 0.000 0.475 167 V N 0.672 120.673 119.914 0.144 0.000 2.295 167 V HA -0.352 3.769 4.120 0.002 0.000 0.246 167 V C 2.481 178.598 176.094 0.038 0.000 1.049 167 V CA 2.287 64.635 62.300 0.081 0.000 1.024 167 V CB -0.970 30.975 31.823 0.203 0.000 0.648 167 V HN 0.500 nan 8.190 nan 0.000 0.447 168 Q N 0.107 119.947 119.800 0.067 0.000 2.096 168 Q HA -0.285 4.056 4.340 0.002 0.000 0.204 168 Q C 2.462 178.466 176.000 0.008 0.000 0.982 168 Q CA 2.185 58.016 55.803 0.045 0.000 0.850 168 Q CB -0.161 28.607 28.738 0.049 0.000 0.901 168 Q HN 0.575 nan 8.270 nan 0.000 0.422 169 R N -0.168 120.328 120.500 -0.006 0.000 2.115 169 R HA -0.065 4.276 4.340 0.002 0.000 0.226 169 R C 2.274 178.590 176.300 0.027 0.000 1.100 169 R CA 0.778 56.866 56.100 -0.020 0.000 0.980 169 R CB -0.102 30.111 30.300 -0.145 0.000 0.875 169 R HN 0.333 nan 8.270 nan 0.000 0.445 170 L N 1.123 122.331 121.223 -0.026 0.000 2.046 170 L HA -0.184 4.157 4.340 0.002 0.000 0.208 170 L C 2.145 178.996 176.870 -0.030 0.000 1.077 170 L CA 1.752 56.569 54.840 -0.039 0.000 0.747 170 L CB -0.400 41.490 42.059 -0.281 0.000 0.896 170 L HN 0.365 nan 8.230 nan 0.000 0.432 171 E N -0.454 119.730 120.200 -0.027 0.000 2.418 171 E HA -0.227 4.125 4.350 0.002 0.000 0.197 171 E C 1.665 178.230 176.600 -0.059 0.000 1.026 171 E CA 0.699 57.084 56.400 -0.026 0.000 0.862 171 E CB -0.068 29.639 29.700 0.011 0.000 0.799 171 E HN 0.588 nan 8.360 nan 0.000 0.518 172 E N 0.505 120.648 120.200 -0.094 0.000 2.099 172 E HA -0.070 4.282 4.350 0.002 0.000 0.191 172 E C 1.667 178.058 176.600 -0.349 0.000 0.962 172 E CA 0.417 56.674 56.400 -0.239 0.000 0.826 172 E CB 0.278 29.787 29.700 -0.319 0.000 0.788 172 E HN 0.351 nan 8.360 nan 0.000 0.461 173 H N -0.600 118.456 119.070 -0.023 0.000 2.654 173 H HA 0.216 4.774 4.556 0.002 0.000 0.264 173 H C 1.158 176.504 175.328 0.029 0.000 0.954 173 H CA 0.610 56.660 56.048 0.002 0.000 1.199 173 H CB 1.095 30.852 29.762 -0.009 0.000 1.446 173 H HN 0.301 nan 8.280 nan 0.000 0.516 174 G N 1.460 110.326 108.800 0.110 0.000 2.601 174 G HA2 -0.283 3.678 3.960 0.002 0.000 0.261 174 G HA3 -0.283 3.678 3.960 0.002 0.000 0.261 174 G C -0.410 174.496 174.900 0.009 0.000 1.289 174 G CA 0.058 45.174 45.100 0.027 0.000 0.920 174 G HN 0.219 nan 8.290 nan 0.000 0.571 175 L N -0.971 120.197 121.223 -0.091 0.000 2.301 175 L HA 0.839 5.181 4.340 0.002 0.000 0.264 175 L C -0.496 176.228 176.870 -0.243 0.000 1.016 175 L CA -1.118 53.569 54.840 -0.255 0.000 0.821 175 L CB 1.906 43.676 42.059 -0.481 0.000 1.346 175 L HN 0.681 nan 8.230 nan 0.000 0.429 176 L N 0.959 121.971 121.223 -0.352 0.000 2.385 176 L HA 0.548 4.889 4.340 0.002 0.000 0.273 176 L C -1.562 175.106 176.870 -0.337 0.000 0.990 176 L CA -0.154 54.567 54.840 -0.199 0.000 0.821 176 L CB 1.640 43.660 42.059 -0.065 0.000 1.279 176 L HN 0.245 nan 8.230 nan 0.000 0.412 177 Y N 3.729 124.061 120.300 0.053 0.000 2.364 177 Y HA 0.718 5.270 4.550 0.002 0.000 0.340 177 Y C -0.367 175.627 175.900 0.155 0.000 0.975 177 Y CA -0.834 57.327 58.100 0.102 0.000 1.089 177 Y CB 2.179 40.742 38.460 0.172 0.000 1.192 177 Y HN 0.273 nan 8.280 nan 0.000 0.454 178 V N 4.323 124.440 119.914 0.339 0.000 2.531 178 V HA 0.603 4.724 4.120 0.002 0.000 0.301 178 V C -0.686 175.609 176.094 0.335 0.000 1.034 178 V CA -1.015 61.440 62.300 0.258 0.000 0.865 178 V CB 1.835 33.753 31.823 0.158 0.000 0.995 178 V HN 0.737 nan 8.190 nan 0.000 0.424 179 R N 3.488 124.125 120.500 0.228 0.000 2.512 179 R HA 0.635 4.976 4.340 0.002 0.000 0.291 179 R C -1.673 174.656 176.300 0.049 0.000 1.097 179 R CA -0.398 55.784 56.100 0.138 0.000 0.940 179 R CB 1.992 32.279 30.300 -0.022 0.000 1.198 179 R HN 0.556 nan 8.270 nan 0.000 0.429 180 V N 6.024 125.969 119.914 0.051 0.000 2.583 180 V HA 0.368 4.489 4.120 0.002 0.000 0.287 180 V C 0.155 176.268 176.094 0.033 0.000 1.051 180 V CA -0.379 61.950 62.300 0.048 0.000 1.010 180 V CB 1.187 33.046 31.823 0.060 0.000 0.988 180 V HN 0.596 nan 8.190 nan 0.000 0.478 181 L N 3.588 124.858 121.223 0.078 0.000 2.354 181 L HA 0.789 5.130 4.340 0.002 0.000 0.269 181 L C 0.778 177.763 176.870 0.191 0.000 1.005 181 L CA -0.447 54.456 54.840 0.104 0.000 0.819 181 L CB 1.817 43.957 42.059 0.135 0.000 1.311 181 L HN 0.749 nan 8.230 nan 0.000 0.423 182 G N -0.240 108.640 108.800 0.132 0.000 2.557 182 G HA2 0.187 4.148 3.960 0.002 0.000 0.292 182 G HA3 0.187 4.148 3.960 0.002 0.000 0.292 182 G C 0.351 175.345 174.900 0.158 0.000 1.237 182 G CA -0.235 44.950 45.100 0.142 0.000 0.978 182 G HN 0.807 nan 8.290 nan 0.000 0.498 183 E N -0.977 119.283 120.200 0.100 0.000 2.076 183 E HA -0.048 4.303 4.350 0.002 0.000 0.190 183 E C 0.003 176.413 176.600 -0.317 0.000 0.979 183 E CA 0.581 56.889 56.400 -0.154 0.000 0.807 183 E CB 0.161 29.871 29.700 0.017 0.000 0.761 183 E HN 0.492 nan 8.360 nan 0.000 0.454 184 D N 0.456 120.769 120.400 -0.144 0.000 2.549 184 D HA 0.168 4.810 4.640 0.002 0.000 0.270 184 D C -0.658 175.584 176.300 -0.097 0.000 1.181 184 D CA -0.376 53.543 54.000 -0.135 0.000 1.070 184 D CB 0.693 41.443 40.800 -0.084 0.000 1.154 184 D HN -0.010 nan 8.370 nan 0.000 0.602 185 D N 0.666 121.018 120.400 -0.081 0.000 2.232 185 D HA 0.124 4.765 4.640 0.002 0.000 0.242 185 D C -0.529 175.746 176.300 -0.042 0.000 1.093 185 D CA -0.215 53.748 54.000 -0.062 0.000 0.845 185 D CB 1.427 42.193 40.800 -0.057 0.000 1.124 185 D HN 0.136 nan 8.370 nan 0.000 0.467 186 D N 3.077 123.455 120.400 -0.037 0.000 2.365 186 D HA 0.088 4.729 4.640 0.002 0.000 0.237 186 D C -1.360 174.925 176.300 -0.024 0.000 1.190 186 D CA -1.926 52.058 54.000 -0.026 0.000 0.867 186 D CB 1.669 42.456 40.800 -0.022 0.000 1.050 186 D HN 0.069 nan 8.370 nan 0.000 0.491 187 P HA -0.100 nan 4.420 nan 0.000 0.223 187 P C 1.139 178.432 177.300 -0.013 0.000 1.151 187 P CA 0.447 63.539 63.100 -0.013 0.000 0.787 187 P CB 0.474 32.168 31.700 -0.010 0.000 0.788 188 S N -1.082 114.609 115.700 -0.015 0.000 2.558 188 S HA 0.069 4.541 4.470 0.002 0.000 0.217 188 S C 1.011 175.602 174.600 -0.015 0.000 0.975 188 S CA -0.266 57.925 58.200 -0.016 0.000 0.912 188 S CB -0.507 62.685 63.200 -0.014 0.000 0.776 188 S HN 0.125 nan 8.310 nan 0.000 0.526 189 S N 0.766 116.455 115.700 -0.018 0.000 2.565 189 S HA 0.512 4.984 4.470 0.002 0.000 0.290 189 S C -2.084 172.500 174.600 -0.026 0.000 1.150 189 S CA -1.568 56.619 58.200 -0.021 0.000 1.058 189 S CB 1.234 64.417 63.200 -0.028 0.000 1.032 189 S HN 0.077 nan 8.310 nan 0.000 0.510 190 P HA 0.108 nan 4.420 nan 0.000 0.223 190 P C 0.251 177.513 177.300 -0.065 0.000 1.151 190 P CA 0.896 63.986 63.100 -0.017 0.000 0.787 190 P CB -0.111 31.601 31.700 0.020 0.000 0.788 191 I N -6.211 114.296 120.570 -0.105 0.000 2.900 191 I HA 0.512 4.683 4.170 0.002 0.000 0.331 191 I C 0.909 176.934 176.117 -0.155 0.000 1.427 191 I CA -0.566 60.610 61.300 -0.207 0.000 0.836 191 I CB 0.503 38.271 38.000 -0.385 0.000 2.115 191 I HN -0.275 nan 8.210 nan 0.000 0.578 192 G N 2.368 111.109 108.800 -0.098 0.000 2.848 192 G HA2 -0.020 3.941 3.960 0.002 0.000 0.208 192 G HA3 -0.020 3.941 3.960 0.002 0.000 0.208 192 G C 0.865 175.720 174.900 -0.076 0.000 1.152 192 G CA -0.434 44.623 45.100 -0.072 0.000 0.789 192 G HN 0.646 nan 8.290 nan 0.000 0.531 193 R N 0.472 120.913 120.500 -0.098 0.000 2.537 193 R HA 0.404 4.745 4.340 0.002 0.000 0.280 193 R C 0.508 176.749 176.300 -0.098 0.000 1.058 193 R CA -0.029 56.013 56.100 -0.097 0.000 1.057 193 R CB 0.408 30.642 30.300 -0.110 0.000 0.973 193 R HN -0.009 nan 8.270 nan 0.000 0.438 194 G N 1.902 110.644 108.800 -0.098 0.000 2.535 194 G HA2 0.104 4.066 3.960 0.002 0.000 0.303 194 G HA3 0.104 4.066 3.960 0.002 0.000 0.303 194 G C 0.463 175.322 174.900 -0.068 0.000 1.237 194 G CA -0.950 44.098 45.100 -0.087 0.000 0.986 194 G HN 1.006 nan 8.290 nan 0.000 0.494 195 W N -0.428 120.891 121.300 0.032 0.000 2.584 195 W HA 0.112 4.773 4.660 0.003 0.000 0.264 195 W C 1.184 177.788 176.519 0.142 0.000 1.264 195 W CA 0.239 57.623 57.345 0.064 0.000 1.306 195 W CB -0.218 29.455 29.460 0.356 0.000 1.110 195 W HN 0.346 nan 8.180 nan 0.000 0.606 196 K N 1.331 121.452 120.400 -0.465 0.000 2.001 196 K HA -0.091 4.230 4.320 0.002 0.000 0.208 196 K C 2.207 178.757 176.600 -0.082 0.000 1.048 196 K CA 1.746 57.792 56.287 -0.403 0.000 0.932 196 K CB -0.636 31.519 32.500 -0.575 0.000 0.715 196 K HN 0.034 nan 8.250 nan 0.000 0.437 197 S N 0.640 116.268 115.700 -0.119 0.000 2.406 197 S HA -0.066 4.406 4.470 0.002 0.000 0.228 197 S C 2.031 176.589 174.600 -0.069 0.000 1.020 197 S CA 1.279 59.445 58.200 -0.058 0.000 0.965 197 S CB -0.186 62.977 63.200 -0.061 0.000 0.798 197 S HN 0.335 nan 8.310 nan 0.000 0.488 198 T N 1.545 115.991 114.554 -0.181 0.000 2.708 198 T HA -0.031 4.320 4.350 0.002 0.000 0.266 198 T C 0.769 175.231 174.700 -0.396 0.000 1.037 198 T CA 1.196 63.063 62.100 -0.389 0.000 1.146 198 T CB -0.296 68.138 68.868 -0.724 0.000 0.865 198 T HN 0.396 nan 8.240 nan 0.000 0.435 199 F N 0.543 120.567 119.950 0.123 0.000 2.641 199 F HA 0.478 5.007 4.527 0.002 0.000 0.302 199 F C 0.689 176.543 175.800 0.090 0.000 1.098 199 F CA -0.964 57.104 58.000 0.114 0.000 1.318 199 F CB -0.820 38.309 39.000 0.214 0.000 1.035 199 F HN -0.066 nan 8.300 nan 0.000 0.551 200 L N 0.889 122.210 121.223 0.163 0.000 3.829 200 L HA -0.306 4.035 4.340 0.002 0.000 0.440 200 L C -0.415 176.562 176.870 0.179 0.000 1.192 200 L CA 0.615 55.528 54.840 0.122 0.000 0.848 200 L CB -2.433 39.659 42.059 0.056 0.000 1.744 200 L HN 0.285 nan 8.230 nan 0.000 0.920 201 T N -2.790 111.916 114.554 0.254 0.000 2.821 201 T HA 0.440 4.791 4.350 0.002 0.000 0.306 201 T C 0.433 175.340 174.700 0.345 0.000 1.313 201 T CA -0.179 62.101 62.100 0.300 0.000 1.012 201 T CB 1.555 70.594 68.868 0.285 0.000 1.298 201 T HN 0.364 nan 8.240 nan 0.000 0.502 202 H N -0.736 118.448 119.070 0.190 0.000 2.986 202 H HA 0.305 4.862 4.556 0.002 0.000 0.267 202 H C -0.347 175.194 175.328 0.354 0.000 1.072 202 H CA -0.218 55.924 56.048 0.157 0.000 1.202 202 H CB 0.328 30.107 29.762 0.028 0.000 1.535 202 H HN 0.486 nan 8.280 nan 0.000 0.522 203 D N 1.776 122.065 120.400 -0.185 0.000 2.277 203 D HA 0.129 4.770 4.640 0.002 0.000 0.249 203 D C 0.975 177.264 176.300 -0.018 0.000 1.134 203 D CA -0.360 53.530 54.000 -0.184 0.000 0.863 203 D CB 1.539 42.181 40.800 -0.263 0.000 1.143 203 D HN 0.021 nan 8.370 nan 0.000 0.458 204 K N 2.437 122.705 120.400 -0.220 0.000 2.147 204 K HA -0.109 4.212 4.320 0.002 0.000 0.205 204 K C 1.322 177.903 176.600 -0.031 0.000 1.049 204 K CA 0.731 56.762 56.287 -0.428 0.000 0.936 204 K CB 0.045 31.917 32.500 -1.048 0.000 0.722 204 K HN 0.470 nan 8.250 nan 0.000 0.446 205 N N 1.302 119.961 118.700 -0.068 0.000 2.058 205 N HA -0.138 4.604 4.740 0.002 0.000 0.191 205 N C 1.938 177.440 175.510 -0.014 0.000 1.037 205 N CA 1.149 54.187 53.050 -0.020 0.000 0.848 205 N CB -0.367 38.094 38.487 -0.043 0.000 1.021 205 N HN 0.126 nan 8.380 nan 0.000 0.422 206 L N 0.891 122.105 121.223 -0.016 0.000 2.191 206 L HA -0.109 4.233 4.340 0.002 0.000 0.212 206 L C 2.385 179.244 176.870 -0.018 0.000 1.103 206 L CA 0.728 55.564 54.840 -0.008 0.000 0.769 206 L CB -0.392 41.674 42.059 0.012 0.000 0.908 206 L HN 0.145 nan 8.230 nan 0.000 0.438 207 A N 0.151 122.978 122.820 0.012 0.000 1.835 207 A HA -0.220 4.101 4.320 0.002 0.000 0.213 207 A C 2.200 179.531 177.584 -0.421 0.000 1.210 207 A CA 1.297 53.265 52.037 -0.115 0.000 0.605 207 A CB -0.618 18.506 19.000 0.205 0.000 0.860 207 A HN 0.376 nan 8.150 nan 0.000 0.447 208 E N -0.516 119.572 120.200 -0.187 0.000 2.284 208 E HA -0.305 4.046 4.350 0.002 0.000 0.200 208 E C 2.067 178.517 176.600 -0.250 0.000 1.008 208 E CA 1.630 57.861 56.400 -0.282 0.000 0.829 208 E CB -0.088 29.582 29.700 -0.050 0.000 0.744 208 E HN 0.767 nan 8.360 nan 0.000 0.491 209 Q N 0.011 119.704 119.800 -0.179 0.000 2.061 209 Q HA -0.082 4.259 4.340 0.002 0.000 0.195 209 Q C 2.158 178.065 176.000 -0.155 0.000 0.967 209 Q CA 0.659 56.384 55.803 -0.130 0.000 0.829 209 Q CB 0.069 28.763 28.738 -0.074 0.000 0.900 209 Q HN 0.157 nan 8.270 nan 0.000 0.450 210 R N -0.023 120.368 120.500 -0.181 0.000 2.200 210 R HA -0.110 4.232 4.340 0.002 0.000 0.234 210 R C 2.118 178.304 176.300 -0.190 0.000 1.127 210 R CA 0.916 56.937 56.100 -0.132 0.000 0.989 210 R CB -0.174 30.093 30.300 -0.054 0.000 0.869 210 R HN 0.305 nan 8.270 nan 0.000 0.459 211 A N 0.388 122.936 122.820 -0.453 0.000 1.854 211 A HA -0.068 4.254 4.320 0.002 0.000 0.214 211 A C 2.242 179.740 177.584 -0.145 0.000 1.192 211 A CA 0.991 52.793 52.037 -0.391 0.000 0.611 211 A CB -0.383 18.212 19.000 -0.675 0.000 0.832 211 A HN 0.103 nan 8.150 nan 0.000 0.442 212 V N 1.038 120.857 119.914 -0.157 0.000 2.594 212 V HA -0.228 3.894 4.120 0.002 0.000 0.253 212 V C 1.956 178.024 176.094 -0.045 0.000 1.069 212 V CA 2.165 64.413 62.300 -0.087 0.000 1.082 212 V CB -0.842 30.929 31.823 -0.086 0.000 0.680 212 V HN 0.492 nan 8.190 nan 0.000 0.469 213 D N 0.252 120.625 120.400 -0.045 0.000 2.117 213 D HA -0.081 4.560 4.640 0.002 0.000 0.198 213 D C 1.988 178.294 176.300 0.010 0.000 0.982 213 D CA 1.064 55.054 54.000 -0.016 0.000 0.828 213 D CB -0.165 40.626 40.800 -0.016 0.000 0.967 213 D HN 0.351 nan 8.370 nan 0.000 0.464 214 L N -0.081 121.159 121.223 0.029 0.000 2.622 214 L HA 0.068 4.409 4.340 0.002 0.000 0.233 214 L C 1.006 177.911 176.870 0.059 0.000 1.156 214 L CA 0.442 55.320 54.840 0.062 0.000 0.866 214 L CB -0.315 41.815 42.059 0.119 0.000 0.980 214 L HN 0.124 nan 8.230 nan 0.000 0.448 215 G N 0.431 109.253 108.800 0.037 0.000 2.303 215 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 215 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 215 G C -0.287 174.641 174.900 0.047 0.000 1.106 215 G CA -0.080 45.043 45.100 0.038 0.000 0.900 215 G HN 0.218 nan 8.290 nan 0.000 0.495 216 M N -0.993 118.624 119.600 0.028 0.000 2.690 216 M HA 0.581 5.062 4.480 0.002 0.000 0.302 216 M C 0.027 176.314 176.300 -0.021 0.000 1.234 216 M CA -0.770 54.547 55.300 0.029 0.000 0.853 216 M CB 2.039 34.677 32.600 0.063 0.000 1.748 216 M HN 0.010 nan 8.290 nan 0.000 0.469 217 K N 2.219 122.605 120.400 -0.024 0.000 2.484 217 K HA 0.395 4.716 4.320 0.002 0.000 0.226 217 K C -1.553 174.974 176.600 -0.122 0.000 1.031 217 K CA -0.513 55.735 56.287 -0.066 0.000 1.026 217 K CB 0.873 33.353 32.500 -0.033 0.000 1.412 217 K HN 0.375 nan 8.250 nan 0.000 0.492 218 L N 3.695 124.785 121.223 -0.222 0.000 2.278 218 L HA 0.135 4.476 4.340 0.002 0.000 0.287 218 L C -0.284 176.280 176.870 -0.510 0.000 1.072 218 L CA 0.251 54.857 54.840 -0.390 0.000 0.819 218 L CB 0.290 42.003 42.059 -0.576 0.000 1.176 218 L HN 0.487 nan 8.230 nan 0.000 0.435 219 E N 4.058 123.998 120.200 -0.434 0.000 2.182 219 E HA 0.221 4.572 4.350 0.002 0.000 0.258 219 E C -1.483 174.923 176.600 -0.323 0.000 0.879 219 E CA -0.773 55.420 56.400 -0.345 0.000 0.754 219 E CB 0.389 30.003 29.700 -0.143 0.000 1.162 219 E HN 0.507 nan 8.360 nan 0.000 0.419 220 W N 3.040 124.271 121.300 -0.114 0.000 2.385 220 W HA 0.042 4.703 4.660 0.002 0.000 0.336 220 W C 0.377 176.862 176.519 -0.056 0.000 1.351 220 W CA -0.081 57.186 57.345 -0.130 0.000 1.295 220 W CB 0.571 29.931 29.460 -0.166 0.000 1.239 220 W HN 0.355 nan 8.180 nan 0.000 0.565 221 T N 2.914 117.604 114.554 0.226 0.000 2.899 221 T HA 0.045 4.396 4.350 0.002 0.000 0.284 221 T C 1.147 175.940 174.700 0.155 0.000 1.004 221 T CA -0.653 61.539 62.100 0.154 0.000 1.043 221 T CB 1.336 70.289 68.868 0.142 0.000 1.013 221 T HN 0.460 nan 8.240 nan 0.000 0.518 222 E N 1.085 121.350 120.200 0.109 0.000 2.031 222 E HA -0.144 4.207 4.350 0.002 0.000 0.193 222 E C 1.178 177.835 176.600 0.094 0.000 0.994 222 E CA 1.185 57.638 56.400 0.088 0.000 0.800 222 E CB 0.031 29.770 29.700 0.065 0.000 0.752 222 E HN 0.695 nan 8.360 nan 0.000 0.447 223 D N -0.288 120.173 120.400 0.102 0.000 2.644 223 D HA -0.014 4.627 4.640 0.002 0.000 0.252 223 D C 0.955 177.343 176.300 0.146 0.000 1.254 223 D CA 0.730 54.792 54.000 0.103 0.000 0.884 223 D CB -0.162 40.691 40.800 0.089 0.000 1.034 223 D HN 0.336 nan 8.370 nan 0.000 0.473 224 G N -0.390 108.511 108.800 0.169 0.000 2.196 224 G HA2 -0.291 3.671 3.960 0.002 0.000 0.268 224 G HA3 -0.291 3.671 3.960 0.002 0.000 0.268 224 G C 0.716 175.880 174.900 0.441 0.000 0.975 224 G CA 0.396 45.645 45.100 0.248 0.000 0.648 224 G HN 0.774 nan 8.290 nan 0.000 0.538 225 G N -0.507 108.511 108.800 0.363 0.000 2.546 225 G HA2 0.791 4.752 3.960 0.002 0.000 0.239 225 G HA3 0.791 4.752 3.960 0.002 0.000 0.239 225 G C 0.069 175.224 174.900 0.424 0.000 1.476 225 G CA 0.552 45.922 45.100 0.449 0.000 1.064 225 G HN 1.760 nan 8.290 nan 0.000 0.561 226 A N -1.072 121.919 122.820 0.285 0.000 2.540 226 A HA 0.640 4.961 4.320 0.002 0.000 0.297 226 A C -0.759 176.839 177.584 0.023 0.000 1.056 226 A CA -0.574 51.503 52.037 0.067 0.000 0.700 226 A CB 1.531 20.466 19.000 -0.108 0.000 1.280 226 A HN 0.601 nan 8.150 nan 0.000 0.398 227 K N 1.782 122.154 120.400 -0.048 0.000 2.293 227 K HA 0.573 4.894 4.320 0.002 0.000 0.267 227 K C -0.889 175.681 176.600 -0.050 0.000 1.010 227 K CA -0.053 56.224 56.287 -0.016 0.000 0.875 227 K CB 1.015 33.516 32.500 0.001 0.000 1.106 227 K HN 0.646 nan 8.250 nan 0.000 0.450 228 T N 2.871 117.425 114.554 -0.000 0.000 2.829 228 T HA 0.388 4.740 4.350 0.002 0.000 0.282 228 T C -0.967 173.771 174.700 0.065 0.000 0.990 228 T CA -0.532 61.578 62.100 0.017 0.000 1.028 228 T CB 1.366 70.267 68.868 0.056 0.000 0.951 228 T HN 0.291 nan 8.240 nan 0.000 0.460 229 V N 4.355 124.305 119.914 0.059 0.000 2.577 229 V HA 0.576 4.697 4.120 0.002 0.000 0.303 229 V C -0.434 175.725 176.094 0.109 0.000 1.042 229 V CA -0.807 61.550 62.300 0.094 0.000 0.872 229 V CB 1.817 33.675 31.823 0.059 0.000 0.998 229 V HN 0.864 nan 8.190 nan 0.000 0.423 230 M N 3.955 123.659 119.600 0.174 0.000 2.326 230 M HA 0.807 5.288 4.480 0.002 0.000 0.306 230 M C -0.018 176.407 176.300 0.208 0.000 1.054 230 M CA 0.391 55.801 55.300 0.183 0.000 0.922 230 M CB 1.995 34.718 32.600 0.205 0.000 1.632 230 M HN 1.050 nan 8.290 nan 0.000 0.436 231 G N 3.970 112.857 108.800 0.144 0.000 2.384 231 G HA2 0.015 3.977 3.960 0.002 0.000 0.668 231 G HA3 0.015 3.977 3.960 0.002 0.000 0.668 231 G C -3.285 171.659 174.900 0.073 0.000 1.280 231 G CA -1.061 44.111 45.100 0.119 0.000 0.992 231 G HN 0.596 nan 8.290 nan 0.000 0.512 232 P HA 0.523 nan 4.420 nan 0.000 0.268 232 P C -0.038 177.301 177.300 0.064 0.000 1.204 232 P CA 0.213 63.347 63.100 0.056 0.000 0.768 232 P CB 0.710 32.443 31.700 0.054 0.000 0.842 233 I N -0.639 119.976 120.570 0.075 0.000 2.969 233 I HA 0.631 4.802 4.170 0.002 0.000 0.307 233 I C -2.977 173.169 176.117 0.048 0.000 1.149 233 I CA -3.556 57.792 61.300 0.081 0.000 1.008 233 I CB 2.037 40.121 38.000 0.141 0.000 1.232 233 I HN 0.030 nan 8.210 nan 0.000 0.435 234 P HA 0.232 nan 4.420 nan 0.000 0.270 234 P C -0.129 177.147 177.300 -0.040 0.000 1.223 234 P CA -0.148 62.941 63.100 -0.018 0.000 0.785 234 P CB 1.102 32.786 31.700 -0.027 0.000 0.923 235 A N 1.958 124.708 122.820 -0.117 0.000 2.167 235 A HA 0.207 4.528 4.320 0.002 0.000 0.208 235 A C 0.501 177.918 177.584 -0.278 0.000 1.198 235 A CA 0.637 52.530 52.037 -0.241 0.000 0.863 235 A CB 0.039 18.809 19.000 -0.383 0.000 0.904 235 A HN 0.390 nan 8.150 nan 0.000 0.484 236 I N 0.776 121.250 120.570 -0.161 0.000 2.433 236 I HA 0.444 4.615 4.170 0.002 0.000 0.292 236 I C -0.369 175.712 176.117 -0.059 0.000 1.001 236 I CA -0.274 60.965 61.300 -0.101 0.000 1.119 236 I CB 1.377 39.348 38.000 -0.048 0.000 1.289 236 I HN 0.145 nan 8.210 nan 0.000 0.438 237 K N 4.070 124.452 120.400 -0.031 0.000 2.378 237 K HA 0.497 4.818 4.320 0.002 0.000 0.244 237 K C -1.580 175.111 176.600 0.151 0.000 1.039 237 K CA -0.862 55.438 56.287 0.022 0.000 0.863 237 K CB 2.539 34.957 32.500 -0.136 0.000 1.326 237 K HN 0.344 nan 8.250 nan 0.000 0.460 238 Y N 1.220 121.581 120.300 0.100 0.000 2.341 238 Y HA 0.165 4.716 4.550 0.002 0.000 0.338 238 Y C -0.975 174.975 175.900 0.085 0.000 0.965 238 Y CA -1.093 57.043 58.100 0.059 0.000 1.108 238 Y CB 1.243 39.699 38.460 -0.007 0.000 1.180 238 Y HN 0.484 nan 8.280 nan 0.000 0.458 239 D N 5.261 125.397 120.400 -0.441 0.000 2.393 239 D HA 0.070 4.711 4.640 0.002 0.000 0.232 239 D C 0.660 176.483 176.300 -0.795 0.000 1.192 239 D CA 0.214 53.899 54.000 -0.525 0.000 0.882 239 D CB 0.847 41.503 40.800 -0.240 0.000 1.038 239 D HN 0.669 nan 8.370 nan 0.000 0.499 240 E N 1.731 121.530 120.200 -0.668 0.000 2.110 240 E HA -0.160 4.191 4.350 0.002 0.000 0.193 240 E C 1.813 178.232 176.600 -0.302 0.000 0.988 240 E CA 1.014 57.191 56.400 -0.372 0.000 0.804 240 E CB -0.193 29.364 29.700 -0.238 0.000 0.745 240 E HN 0.611 nan 8.360 nan 0.000 0.458 241 S N 0.448 115.943 115.700 -0.342 0.000 2.447 241 S HA -0.045 4.426 4.470 0.002 0.000 0.233 241 S C 1.696 176.276 174.600 -0.034 0.000 1.006 241 S CA 0.594 58.690 58.200 -0.175 0.000 0.957 241 S CB -0.064 63.041 63.200 -0.158 0.000 0.773 241 S HN 0.164 nan 8.310 nan 0.000 0.507 242 R N 0.465 120.870 120.500 -0.158 0.000 2.535 242 R HA 0.303 4.644 4.340 0.002 0.000 0.323 242 R C -0.680 175.494 176.300 -0.210 0.000 0.979 242 R CA -0.112 55.904 56.100 -0.139 0.000 1.120 242 R CB -0.072 30.087 30.300 -0.236 0.000 1.306 242 R HN 0.292 nan 8.270 nan 0.000 0.540 243 N N 2.511 121.033 118.700 -0.297 0.000 2.688 243 N HA -0.230 4.511 4.740 0.002 0.000 0.258 243 N C -1.082 174.287 175.510 -0.235 0.000 1.016 243 N CA 1.218 54.114 53.050 -0.256 0.000 0.747 243 N CB -0.679 37.816 38.487 0.013 0.000 0.895 243 N HN 0.488 nan 8.380 nan 0.000 0.543 244 R N -1.868 118.330 120.500 -0.504 0.000 2.692 244 R HA 0.469 4.810 4.340 0.002 0.000 0.269 244 R C -1.186 174.983 176.300 -0.219 0.000 1.030 244 R CA -1.172 54.815 56.100 -0.188 0.000 0.882 244 R CB 1.502 31.720 30.300 -0.137 0.000 1.250 244 R HN -0.077 nan 8.270 nan 0.000 0.465 245 K N 1.226 121.593 120.400 -0.055 0.000 2.144 245 K HA 0.443 4.764 4.320 0.002 0.000 0.270 245 K C -0.074 176.425 176.600 -0.169 0.000 1.005 245 K CA -0.758 55.423 56.287 -0.177 0.000 0.932 245 K CB 1.879 34.062 32.500 -0.528 0.000 1.021 245 K HN 0.500 nan 8.250 nan 0.000 0.462 246 V N -1.596 118.294 119.914 -0.040 0.000 3.001 246 V HA 0.381 4.502 4.120 0.002 0.000 0.314 246 V C -0.679 175.572 176.094 0.260 0.000 1.099 246 V CA -1.094 61.310 62.300 0.173 0.000 0.989 246 V CB 1.748 33.725 31.823 0.257 0.000 1.040 246 V HN 0.957 nan 8.190 nan 0.000 0.434 247 W N 4.042 125.450 121.300 0.180 0.000 1.438 247 W HA 0.324 4.985 4.660 0.002 0.000 0.455 247 W C -0.738 175.901 176.519 0.200 0.000 0.656 247 W CA -0.601 56.859 57.345 0.191 0.000 2.049 247 W CB 0.423 29.983 29.460 0.167 0.000 1.683 247 W HN 0.703 nan 8.180 nan 0.000 0.228 248 F N 5.801 125.676 119.950 -0.124 0.000 2.499 248 F HA 0.149 4.678 4.527 0.002 0.000 0.353 248 F C -0.248 175.382 175.800 -0.284 0.000 1.196 248 F CA -0.113 57.661 58.000 -0.376 0.000 1.244 248 F CB -0.543 38.078 39.000 -0.632 0.000 1.577 248 F HN 0.247 nan 8.300 nan 0.000 0.614 249 N N -0.601 118.018 118.700 -0.135 0.000 2.823 249 N HA 0.293 5.034 4.740 0.002 0.000 0.251 249 N C -1.233 174.263 175.510 -0.025 0.000 1.392 249 N CA -0.891 52.107 53.050 -0.086 0.000 0.864 249 N CB 1.276 39.634 38.487 -0.215 0.000 1.481 249 N HN -0.147 nan 8.380 nan 0.000 0.508 250 S N 0.307 116.041 115.700 0.057 0.000 2.506 250 S HA 0.151 4.623 4.470 0.002 0.000 0.245 250 S C 0.881 175.512 174.600 0.053 0.000 1.088 250 S CA -0.623 57.602 58.200 0.043 0.000 1.099 250 S CB -0.625 62.551 63.200 -0.040 0.000 0.805 250 S HN 0.635 nan 8.310 nan 0.000 0.461 251 M N 0.927 120.551 119.600 0.041 0.000 2.059 251 M HA -0.092 4.389 4.480 0.002 0.000 0.259 251 M C 1.648 177.930 176.300 -0.030 0.000 1.072 251 M CA 2.061 57.337 55.300 -0.039 0.000 1.117 251 M CB -0.255 32.313 32.600 -0.053 0.000 1.320 251 M HN 0.293 nan 8.290 nan 0.000 0.408 252 V N 0.945 120.894 119.914 0.060 0.000 2.407 252 V HA -0.231 3.891 4.120 0.002 0.000 0.248 252 V C 2.693 178.797 176.094 0.017 0.000 1.055 252 V CA 1.800 64.129 62.300 0.049 0.000 1.049 252 V CB -1.470 30.417 31.823 0.107 0.000 0.662 252 V HN 0.670 nan 8.190 nan 0.000 0.455 253 A N 0.041 122.867 122.820 0.010 0.000 1.883 253 A HA -0.143 4.178 4.320 0.002 0.000 0.217 253 A C 2.412 179.842 177.584 -0.257 0.000 1.186 253 A CA 2.292 54.320 52.037 -0.016 0.000 0.624 253 A CB -0.765 18.272 19.000 0.062 0.000 0.822 253 A HN 0.563 nan 8.150 nan 0.000 0.444 254 A N -1.972 120.452 122.820 -0.659 0.000 1.872 254 A HA -0.038 4.283 4.320 0.002 0.000 0.214 254 A C 2.151 179.455 177.584 -0.465 0.000 1.187 254 A CA 1.494 52.713 52.037 -1.363 0.000 0.614 254 A CB -0.862 17.211 19.000 -1.544 0.000 0.826 254 A HN 0.612 nan 8.150 nan 0.000 0.442 255 Y N 1.576 121.666 120.300 -0.351 0.000 2.315 255 Y HA -0.194 4.357 4.550 0.002 0.000 0.288 255 Y C 2.655 178.485 175.900 -0.116 0.000 1.154 255 Y CA 2.193 60.174 58.100 -0.198 0.000 1.229 255 Y CB -0.014 38.329 38.460 -0.195 0.000 0.980 255 Y HN 0.469 nan 8.280 nan 0.000 0.540 256 T N -5.482 109.051 114.554 -0.036 0.000 2.985 256 T HA 0.291 4.642 4.350 0.002 0.000 0.254 256 T C 1.654 176.369 174.700 0.025 0.000 1.021 256 T CA 0.475 62.563 62.100 -0.021 0.000 0.957 256 T CB 0.182 69.058 68.868 0.014 0.000 1.047 256 T HN 0.199 nan 8.240 nan 0.000 0.511 257 G N -0.206 108.630 108.800 0.060 0.000 2.944 257 G HA2 0.223 4.184 3.960 0.002 0.000 0.223 257 G HA3 0.223 4.184 3.960 0.002 0.000 0.223 257 G C -0.083 175.031 174.900 0.356 0.000 1.071 257 G CA -0.505 44.700 45.100 0.176 0.000 0.806 257 G HN 0.389 nan 8.290 nan 0.000 0.538 258 W N 2.603 123.901 121.300 -0.003 0.000 1.496 258 W HA 0.528 5.189 4.660 0.002 0.000 0.422 258 W C 0.189 176.702 176.519 -0.010 0.000 0.638 258 W CA -1.622 55.722 57.345 -0.001 0.000 2.105 258 W CB -0.429 29.045 29.460 0.023 0.000 1.639 258 W HN 0.081 nan 8.180 nan 0.000 0.304 259 E N 2.739 123.043 120.200 0.174 0.000 2.185 259 E HA 0.298 4.649 4.350 0.002 0.000 0.261 259 E C -0.710 175.922 176.600 0.053 0.000 0.879 259 E CA -0.163 56.290 56.400 0.088 0.000 0.756 259 E CB 1.101 30.835 29.700 0.056 0.000 1.152 259 E HN 0.214 nan 8.360 nan 0.000 0.416 260 D N 2.240 122.665 120.400 0.042 0.000 2.779 260 D HA 0.084 4.725 4.640 0.002 0.000 0.331 260 D C 0.344 176.659 176.300 0.025 0.000 1.331 260 D CA -0.670 53.344 54.000 0.023 0.000 0.866 260 D CB 0.405 41.211 40.800 0.010 0.000 1.409 260 D HN 0.183 nan 8.370 nan 0.000 0.486 261 K N -0.895 119.517 120.400 0.019 0.000 2.286 261 K HA -0.082 4.240 4.320 0.002 0.000 0.203 261 K C 1.254 177.872 176.600 0.030 0.000 1.045 261 K CA 1.192 57.493 56.287 0.022 0.000 0.935 261 K CB -0.046 32.466 32.500 0.020 0.000 0.737 261 K HN 0.289 nan 8.250 nan 0.000 0.460 262 R N -0.620 119.901 120.500 0.034 0.000 2.404 262 R HA 0.153 4.494 4.340 0.002 0.000 0.237 262 R C -0.029 176.302 176.300 0.051 0.000 0.907 262 R CA -0.043 56.083 56.100 0.043 0.000 1.063 262 R CB 0.517 30.845 30.300 0.045 0.000 1.134 262 R HN 0.061 nan 8.270 nan 0.000 0.529 263 N N 1.118 119.850 118.700 0.054 0.000 2.295 263 N HA 0.075 4.816 4.740 0.002 0.000 0.293 263 N C -1.784 173.768 175.510 0.069 0.000 1.040 263 N CA -0.430 52.667 53.050 0.079 0.000 0.840 263 N CB 2.374 40.929 38.487 0.113 0.000 1.468 263 N HN -0.025 nan 8.380 nan 0.000 0.478 264 D N 2.767 123.204 120.400 0.062 0.000 2.329 264 D HA 0.265 4.907 4.640 0.002 0.000 0.232 264 D C -1.791 174.519 176.300 0.018 0.000 1.088 264 D CA -1.966 52.050 54.000 0.026 0.000 0.835 264 D CB 2.197 43.005 40.800 0.014 0.000 1.078 264 D HN 0.153 nan 8.370 nan 0.000 0.495 265 P HA -0.148 nan 4.420 nan 0.000 0.215 265 P C 1.335 178.498 177.300 -0.228 0.000 1.157 265 P CA 0.933 63.985 63.100 -0.081 0.000 0.874 265 P CB 0.301 31.920 31.700 -0.134 0.000 0.790 266 R N 0.118 120.430 120.500 -0.312 0.000 2.170 266 R HA -0.119 4.222 4.340 0.002 0.000 0.242 266 R C 1.466 177.738 176.300 -0.046 0.000 1.145 266 R CA 1.331 57.226 56.100 -0.342 0.000 0.984 266 R CB -0.689 29.496 30.300 -0.191 0.000 0.869 266 R HN 0.402 nan 8.270 nan 0.000 0.455 267 K N -0.593 119.801 120.400 -0.010 0.000 2.373 267 K HA 0.281 4.602 4.320 0.002 0.000 0.202 267 K C 1.433 178.074 176.600 0.069 0.000 1.025 267 K CA 0.337 56.650 56.287 0.043 0.000 1.115 267 K CB 0.830 33.356 32.500 0.044 0.000 0.858 267 K HN -0.008 nan 8.250 nan 0.000 0.525 268 A N 1.004 123.867 122.820 0.072 0.000 2.016 268 A HA 0.054 4.376 4.320 0.002 0.000 0.217 268 A C 0.764 178.384 177.584 0.060 0.000 1.162 268 A CA 0.641 52.765 52.037 0.145 0.000 0.662 268 A CB 0.426 19.542 19.000 0.194 0.000 0.812 268 A HN 0.130 nan 8.150 nan 0.000 0.450 269 V N 0.034 119.928 119.914 -0.034 0.000 2.851 269 V HA 0.635 4.757 4.120 0.002 0.000 0.307 269 V C -0.620 175.373 176.094 -0.168 0.000 1.129 269 V CA 0.308 62.480 62.300 -0.213 0.000 0.932 269 V CB 2.187 33.789 31.823 -0.368 0.000 1.024 269 V HN 0.694 nan 8.190 nan 0.000 0.426 270 T N 2.586 116.992 114.554 -0.247 0.000 2.778 270 T HA 0.666 5.017 4.350 0.002 0.000 0.293 270 T C -0.473 174.081 174.700 -0.242 0.000 1.144 270 T CA -0.618 61.372 62.100 -0.183 0.000 1.010 270 T CB 1.247 70.093 68.868 -0.038 0.000 1.325 270 T HN 0.423 nan 8.240 nan 0.000 0.515 271 F N 0.920 120.808 119.950 -0.103 0.000 2.545 271 F HA 0.448 4.976 4.527 0.002 0.000 0.348 271 F C 2.091 177.836 175.800 -0.092 0.000 1.163 271 F CA 0.814 58.752 58.000 -0.104 0.000 1.331 271 F CB 0.255 39.196 39.000 -0.099 0.000 1.138 271 F HN 0.883 nan 8.300 nan 0.000 0.602 272 G N 0.711 109.610 108.800 0.164 0.000 2.485 272 G HA2 -0.264 3.698 3.960 0.002 0.000 0.221 272 G HA3 -0.264 3.698 3.960 0.002 0.000 0.221 272 G C 0.863 175.820 174.900 0.095 0.000 1.115 272 G CA 1.007 46.166 45.100 0.097 0.000 0.751 272 G HN 0.720 nan 8.290 nan 0.000 0.567 273 D N -0.913 119.539 120.400 0.087 0.000 2.370 273 D HA 0.276 4.917 4.640 0.002 0.000 0.230 273 D C 1.627 177.926 176.300 -0.001 0.000 1.143 273 D CA 0.357 54.367 54.000 0.016 0.000 0.834 273 D CB -0.408 40.319 40.800 -0.120 0.000 0.944 273 D HN 0.419 nan 8.370 nan 0.000 0.504 274 G N 0.772 109.593 108.800 0.036 0.000 2.320 274 G HA2 -0.366 3.595 3.960 0.002 0.000 0.242 274 G HA3 -0.366 3.595 3.960 0.002 0.000 0.242 274 G C 0.357 175.290 174.900 0.056 0.000 1.033 274 G CA 0.257 45.378 45.100 0.035 0.000 0.620 274 G HN 0.641 nan 8.290 nan 0.000 0.517 275 K N 2.109 122.545 120.400 0.061 0.000 2.484 275 K HA 0.342 4.663 4.320 0.002 0.000 0.280 275 K C -2.051 174.694 176.600 0.241 0.000 1.013 275 K CA -1.029 55.318 56.287 0.100 0.000 1.029 275 K CB 0.521 33.016 32.500 -0.007 0.000 0.902 275 K HN 0.144 nan 8.250 nan 0.000 0.481 276 P HA -0.003 nan 4.420 nan 0.000 0.271 276 P C -0.813 176.610 177.300 0.206 0.000 1.233 276 P CA -0.025 63.165 63.100 0.150 0.000 0.789 276 P CB 0.507 32.277 31.700 0.117 0.000 0.951 277 L N 2.859 124.085 121.223 0.005 0.000 2.357 277 L HA 0.411 4.752 4.340 0.002 0.000 0.273 277 L C -1.994 174.827 176.870 -0.082 0.000 1.080 277 L CA -2.051 52.710 54.840 -0.132 0.000 0.803 277 L CB 0.444 42.209 42.059 -0.490 0.000 1.174 277 L HN 0.209 nan 8.230 nan 0.000 0.443 278 P HA 0.116 nan 4.420 nan 0.000 0.275 278 P C 0.180 177.362 177.300 -0.196 0.000 1.276 278 P CA -0.140 62.896 63.100 -0.106 0.000 0.782 278 P CB 1.313 32.929 31.700 -0.140 0.000 0.851 279 A N 4.550 127.346 122.820 -0.041 0.000 1.927 279 A HA -0.270 4.052 4.320 0.002 0.000 0.220 279 A C 1.793 179.434 177.584 0.096 0.000 1.185 279 A CA 2.312 54.412 52.037 0.105 0.000 0.639 279 A CB -1.086 18.039 19.000 0.209 0.000 0.820 279 A HN 0.581 nan 8.150 nan 0.000 0.451 280 D N 0.079 120.470 120.400 -0.015 0.000 2.178 280 D HA -0.124 4.517 4.640 0.002 0.000 0.202 280 D C 1.624 177.840 176.300 -0.139 0.000 0.974 280 D CA 1.279 55.258 54.000 -0.035 0.000 0.841 280 D CB -0.625 40.150 40.800 -0.043 0.000 0.953 280 D HN 0.553 nan 8.370 nan 0.000 0.478 281 I N 0.254 120.615 120.570 -0.348 0.000 2.406 281 I HA -0.152 4.019 4.170 0.002 0.000 0.249 281 I C 2.266 178.062 176.117 -0.534 0.000 1.122 281 I CA 0.372 61.268 61.300 -0.673 0.000 1.431 281 I CB -0.022 37.281 38.000 -1.162 0.000 1.087 281 I HN -0.066 nan 8.210 nan 0.000 0.424 282 V N 0.543 120.181 119.914 -0.459 0.000 2.295 282 V HA -0.301 3.820 4.120 0.002 0.000 0.246 282 V C 2.248 178.190 176.094 -0.254 0.000 1.049 282 V CA 2.035 64.102 62.300 -0.388 0.000 1.024 282 V CB -1.005 30.444 31.823 -0.624 0.000 0.648 282 V HN 0.416 nan 8.190 nan 0.000 0.447 283 H N -0.865 118.142 119.070 -0.105 0.000 2.521 283 H HA -0.095 4.462 4.556 0.002 0.000 0.286 283 H C 1.991 177.292 175.328 -0.046 0.000 1.034 283 H CA 1.361 57.393 56.048 -0.028 0.000 1.278 283 H CB -0.065 29.699 29.762 0.004 0.000 1.386 283 H HN 0.435 nan 8.280 nan 0.000 0.567 284 D N -0.928 119.468 120.400 -0.007 0.000 2.234 284 D HA -0.114 4.527 4.640 0.002 0.000 0.205 284 D C 2.104 178.374 176.300 -0.050 0.000 0.962 284 D CA 0.537 54.535 54.000 -0.004 0.000 0.855 284 D CB -0.247 40.572 40.800 0.033 0.000 0.951 284 D HN 0.348 nan 8.370 nan 0.000 0.500 285 C N -0.283 118.955 119.300 -0.104 0.000 2.466 285 C HA 0.025 4.486 4.460 0.002 0.000 0.278 285 C C 2.574 177.496 174.990 -0.113 0.000 1.288 285 C CA 0.479 59.412 59.018 -0.143 0.000 1.722 285 C CB -1.356 26.333 27.740 -0.084 0.000 2.017 285 C HN 0.431 nan 8.230 nan 0.000 0.488 286 L N 1.980 123.168 121.223 -0.057 0.000 2.042 286 L HA -0.090 4.251 4.340 0.002 0.000 0.210 286 L C 2.712 179.585 176.870 0.006 0.000 1.076 286 L CA 2.343 57.182 54.840 -0.001 0.000 0.749 286 L CB -1.190 40.878 42.059 0.014 0.000 0.893 286 L HN 0.430 nan 8.230 nan 0.000 0.432 287 R N -0.330 120.171 120.500 0.001 0.000 2.081 287 R HA -0.154 4.187 4.340 0.002 0.000 0.235 287 R C 2.332 178.605 176.300 -0.045 0.000 1.131 287 R CA 2.071 58.172 56.100 0.001 0.000 0.960 287 R CB -0.398 29.907 30.300 0.009 0.000 0.856 287 R HN 0.511 nan 8.270 nan 0.000 0.436 288 I N 0.910 121.422 120.570 -0.096 0.000 2.226 288 I HA -0.299 3.872 4.170 0.002 0.000 0.245 288 I C 2.235 178.235 176.117 -0.195 0.000 1.100 288 I CA 1.087 62.298 61.300 -0.148 0.000 1.374 288 I CB -0.187 37.685 38.000 -0.213 0.000 1.057 288 I HN 0.244 nan 8.210 nan 0.000 0.413 289 L N 0.387 121.462 121.223 -0.246 0.000 2.042 289 L HA -0.235 4.106 4.340 0.002 0.000 0.210 289 L C 2.524 179.209 176.870 -0.308 0.000 1.076 289 L CA 1.622 56.201 54.840 -0.434 0.000 0.749 289 L CB -0.580 41.160 42.059 -0.533 0.000 0.893 289 L HN 0.277 nan 8.230 nan 0.000 0.432 290 E N -0.212 119.958 120.200 -0.050 0.000 2.072 290 E HA -0.217 4.134 4.350 0.002 0.000 0.191 290 E C 2.073 178.695 176.600 0.038 0.000 0.985 290 E CA 1.076 57.529 56.400 0.089 0.000 0.801 290 E CB -0.074 29.693 29.700 0.113 0.000 0.750 290 E HN 0.521 nan 8.360 nan 0.000 0.452 291 E N 0.672 120.867 120.200 -0.008 0.000 2.077 291 E HA -0.164 4.187 4.350 0.002 0.000 0.193 291 E C 1.927 178.530 176.600 0.005 0.000 0.989 291 E CA 0.787 57.185 56.400 -0.004 0.000 0.800 291 E CB 0.106 29.792 29.700 -0.023 0.000 0.746 291 E HN 0.164 nan 8.360 nan 0.000 0.452 292 E N 0.358 120.539 120.200 -0.032 0.000 2.371 292 E HA -0.045 4.306 4.350 0.002 0.000 0.194 292 E C 1.168 177.807 176.600 0.065 0.000 1.012 292 E CA 0.163 56.568 56.400 0.008 0.000 0.860 292 E CB -0.488 29.154 29.700 -0.096 0.000 0.811 292 E HN 0.308 nan 8.360 nan 0.000 0.502 293 C N 0.134 119.455 119.300 0.036 0.000 2.705 293 C HA 0.414 4.875 4.460 0.002 0.000 0.382 293 C C 0.670 175.766 174.990 0.177 0.000 1.322 293 C CA -0.853 58.252 59.018 0.146 0.000 2.290 293 C CB 0.449 28.349 27.740 0.267 0.000 2.650 293 C HN -0.042 nan 8.230 nan 0.000 0.695 294 V N 2.947 122.965 119.914 0.172 0.000 2.525 294 V HA 0.661 4.782 4.120 0.002 0.000 0.299 294 V C 0.358 176.434 176.094 -0.031 0.000 1.034 294 V CA 0.051 62.374 62.300 0.039 0.000 0.863 294 V CB 1.266 33.046 31.823 -0.072 0.000 0.999 294 V HN 1.303 nan 8.190 nan 0.000 0.423 295 A N 5.283 128.073 122.820 -0.049 0.000 2.511 295 A HA 0.710 5.031 4.320 0.002 0.000 0.340 295 A C -0.452 177.034 177.584 -0.164 0.000 1.396 295 A CA -0.407 51.571 52.037 -0.100 0.000 0.887 295 A CB 0.562 19.535 19.000 -0.045 0.000 1.145 295 A HN 0.644 nan 8.150 nan 0.000 0.497 296 V N 5.176 124.928 119.914 -0.270 0.000 2.455 296 V HA 0.236 4.357 4.120 0.002 0.000 0.273 296 V C -1.801 174.085 176.094 -0.347 0.000 1.045 296 V CA -1.258 60.865 62.300 -0.295 0.000 0.976 296 V CB 0.973 32.580 31.823 -0.360 0.000 0.993 296 V HN 0.773 nan 8.190 nan 0.000 0.475 297 P HA 0.002 nan 4.420 nan 0.000 0.267 297 P C -0.485 176.752 177.300 -0.105 0.000 1.209 297 P CA -0.284 62.738 63.100 -0.129 0.000 0.763 297 P CB 0.416 32.085 31.700 -0.053 0.000 0.816 298 W N 2.514 123.764 121.300 -0.084 0.000 2.210 298 W HA 0.138 4.799 4.660 0.002 0.000 0.330 298 W C 0.959 177.426 176.519 -0.086 0.000 1.334 298 W CA -0.080 57.206 57.345 -0.099 0.000 1.227 298 W CB 0.512 29.883 29.460 -0.149 0.000 1.178 298 W HN 0.298 nan 8.180 nan 0.000 0.560 299 Q N 2.203 122.167 119.800 0.272 0.000 2.377 299 Q HA 0.334 4.676 4.340 0.002 0.000 0.271 299 Q C -0.320 175.730 176.000 0.084 0.000 1.077 299 Q CA -1.422 54.455 55.803 0.123 0.000 0.820 299 Q CB 2.334 31.123 28.738 0.085 0.000 1.347 299 Q HN 0.392 nan 8.270 nan 0.000 0.444 300 R N 0.026 120.530 120.500 0.007 0.000 2.570 300 R HA 0.156 4.498 4.340 0.002 0.000 0.277 300 R C 0.750 177.070 176.300 0.034 0.000 1.039 300 R CA 1.804 57.874 56.100 -0.050 0.000 1.065 300 R CB -0.110 30.163 30.300 -0.044 0.000 0.964 300 R HN 0.927 nan 8.270 nan 0.000 0.428 301 G N 2.712 111.550 108.800 0.063 0.000 2.234 301 G HA2 -0.239 3.723 3.960 0.002 0.000 0.235 301 G HA3 -0.239 3.723 3.960 0.002 0.000 0.235 301 G C -0.355 174.750 174.900 0.343 0.000 0.997 301 G CA 0.120 45.381 45.100 0.268 0.000 0.623 301 G HN 0.670 nan 8.290 nan 0.000 0.514 302 D N 0.475 121.040 120.400 0.275 0.000 2.455 302 D HA 0.454 5.095 4.640 0.002 0.000 0.241 302 D C 0.247 176.855 176.300 0.514 0.000 1.138 302 D CA 0.517 54.764 54.000 0.412 0.000 0.877 302 D CB 1.676 42.799 40.800 0.539 0.000 1.187 302 D HN 0.254 nan 8.370 nan 0.000 0.451 303 V N 3.468 123.734 119.914 0.586 0.000 2.525 303 V HA 0.285 4.407 4.120 0.002 0.000 0.299 303 V C -0.546 175.945 176.094 0.662 0.000 1.034 303 V CA -0.874 61.789 62.300 0.605 0.000 0.863 303 V CB 1.905 34.104 31.823 0.628 0.000 0.999 303 V HN 0.298 nan 8.190 nan 0.000 0.423 304 L N 6.166 127.754 121.223 0.610 0.000 2.313 304 L HA 0.729 5.071 4.340 0.002 0.000 0.283 304 L C -0.981 176.066 176.870 0.294 0.000 1.013 304 L CA -0.375 54.721 54.840 0.426 0.000 0.816 304 L CB 1.551 43.832 42.059 0.371 0.000 1.236 304 L HN 0.631 nan 8.230 nan 0.000 0.419 305 L N 6.647 127.940 121.223 0.116 0.000 2.287 305 L HA 0.627 4.969 4.340 0.002 0.000 0.287 305 L C -1.046 175.717 176.870 -0.179 0.000 1.022 305 L CA 0.086 54.761 54.840 -0.275 0.000 0.814 305 L CB 0.933 42.792 42.059 -0.334 0.000 1.217 305 L HN 0.567 nan 8.230 nan 0.000 0.420 306 I N 4.378 124.814 120.570 -0.224 0.000 2.433 306 I HA 0.288 4.459 4.170 0.002 0.000 0.292 306 I C -0.672 175.401 176.117 -0.074 0.000 1.001 306 I CA -0.715 60.539 61.300 -0.077 0.000 1.119 306 I CB 1.883 39.880 38.000 -0.004 0.000 1.289 306 I HN 0.548 nan 8.210 nan 0.000 0.438 307 D N 5.269 125.682 120.400 0.022 0.000 2.339 307 D HA 0.023 4.665 4.640 0.002 0.000 0.241 307 D C 0.659 177.073 176.300 0.191 0.000 1.183 307 D CA 0.106 54.156 54.000 0.082 0.000 0.859 307 D CB 0.825 41.691 40.800 0.111 0.000 1.067 307 D HN 0.426 nan 8.370 nan 0.000 0.484 308 N N 3.125 121.953 118.700 0.213 0.000 2.519 308 N HA -0.114 4.627 4.740 0.002 0.000 0.186 308 N C 1.106 176.822 175.510 0.343 0.000 1.062 308 N CA 0.794 54.003 53.050 0.266 0.000 0.910 308 N CB -0.063 38.569 38.487 0.241 0.000 0.958 308 N HN 0.539 nan 8.380 nan 0.000 0.445 309 W N -0.429 121.034 121.300 0.272 0.000 2.658 309 W HA 0.283 4.945 4.660 0.002 0.000 0.263 309 W C 1.849 178.507 176.519 0.232 0.000 1.274 309 W CA 0.727 58.218 57.345 0.242 0.000 1.343 309 W CB 0.142 29.680 29.460 0.129 0.000 1.106 309 W HN 0.064 nan 8.180 nan 0.000 0.615 310 A N -0.981 122.087 122.820 0.413 0.000 2.469 310 A HA 0.459 4.780 4.320 0.002 0.000 0.245 310 A C -0.113 177.608 177.584 0.228 0.000 1.221 310 A CA 0.256 52.467 52.037 0.289 0.000 0.946 310 A CB 0.147 19.241 19.000 0.156 0.000 1.049 310 A HN -0.127 nan 8.150 nan 0.000 0.529 311 V N 0.488 120.541 119.914 0.233 0.000 2.841 311 V HA 0.520 4.641 4.120 0.002 0.000 0.310 311 V C -1.200 174.812 176.094 -0.137 0.000 1.090 311 V CA -0.612 61.751 62.300 0.105 0.000 0.930 311 V CB 1.851 33.808 31.823 0.224 0.000 1.014 311 V HN 0.277 nan 8.190 nan 0.000 0.425 312 L N 4.770 125.870 121.223 -0.206 0.000 2.334 312 L HA 0.682 5.023 4.340 0.002 0.000 0.276 312 L C -0.030 176.891 176.870 0.085 0.000 1.014 312 L CA -0.304 54.338 54.840 -0.330 0.000 0.815 312 L CB 1.525 43.382 42.059 -0.337 0.000 1.268 312 L HN 0.863 nan 8.230 nan 0.000 0.428 313 H N 0.135 119.174 119.070 -0.052 0.000 2.812 313 H HA 0.943 5.500 4.556 0.003 0.000 0.355 313 H C -0.852 174.410 175.328 -0.109 0.000 1.207 313 H CA -0.684 55.379 56.048 0.025 0.000 1.217 313 H CB 1.829 31.627 29.762 0.059 0.000 1.874 313 H HN 0.596 nan 8.280 nan 0.000 0.581 314 S N 0.572 116.214 115.700 -0.097 0.000 2.843 314 S HA 0.574 5.046 4.470 0.002 0.000 0.301 314 S C -0.819 173.730 174.600 -0.085 0.000 1.206 314 S CA -1.208 56.854 58.200 -0.230 0.000 0.875 314 S CB 2.852 65.569 63.200 -0.804 0.000 1.248 314 S HN 0.836 nan 8.310 nan 0.000 0.555 315 R N 0.617 121.062 120.500 -0.091 0.000 2.548 315 R HA 0.424 4.765 4.340 0.002 0.000 0.280 315 R C -1.379 174.920 176.300 -0.002 0.000 1.061 315 R CA -0.406 55.684 56.100 -0.016 0.000 0.915 315 R CB 1.877 32.203 30.300 0.043 0.000 1.210 315 R HN 0.830 nan 8.270 nan 0.000 0.442 316 R N 3.249 123.770 120.500 0.034 0.000 2.532 316 R HA 0.405 4.746 4.340 0.002 0.000 0.272 316 R C -2.151 174.233 176.300 0.140 0.000 1.032 316 R CA -1.867 54.265 56.100 0.053 0.000 1.089 316 R CB 0.722 31.047 30.300 0.042 0.000 1.098 316 R HN 0.381 nan 8.270 nan 0.000 0.526 317 P HA 0.027 nan 4.420 nan 0.000 0.270 317 P C -0.998 176.394 177.300 0.153 0.000 1.223 317 P CA 0.285 63.414 63.100 0.049 0.000 0.785 317 P CB 0.390 32.077 31.700 -0.021 0.000 0.923 318 F N -1.835 118.109 119.950 -0.010 0.000 2.711 318 F HA 0.588 5.116 4.527 0.002 0.000 0.313 318 F C -1.478 174.315 175.800 -0.012 0.000 1.141 318 F CA -1.113 56.882 58.000 -0.009 0.000 0.941 318 F CB 1.080 40.074 39.000 -0.010 0.000 1.349 318 F HN 0.023 nan 8.300 nan 0.000 0.464 319 D N 2.211 122.741 120.400 0.215 0.000 2.344 319 D HA 0.382 5.024 4.640 0.002 0.000 0.239 319 D C -2.694 173.770 176.300 0.273 0.000 1.064 319 D CA -1.121 52.941 54.000 0.104 0.000 0.829 319 D CB 2.071 42.908 40.800 0.063 0.000 1.129 319 D HN 0.200 nan 8.370 nan 0.000 0.506 320 P HA 0.114 nan 4.420 nan 0.000 0.270 320 P C -2.450 174.919 177.300 0.114 0.000 1.227 320 P CA -0.743 62.502 63.100 0.242 0.000 0.788 320 P CB -0.022 31.772 31.700 0.157 0.000 0.926 321 P HA 0.425 nan 4.420 nan 0.000 0.276 321 P C -0.867 176.423 177.300 -0.018 0.000 1.252 321 P CA -0.219 62.904 63.100 0.037 0.000 0.802 321 P CB 0.679 32.375 31.700 -0.006 0.000 1.035 322 R N 0.567 121.001 120.500 -0.111 0.000 2.764 322 R HA 0.479 4.821 4.340 0.002 0.000 0.250 322 R C -1.690 174.417 176.300 -0.321 0.000 1.122 322 R CA -0.662 55.248 56.100 -0.317 0.000 1.022 322 R CB 1.266 31.140 30.300 -0.712 0.000 1.266 322 R HN 0.445 nan 8.270 nan 0.000 0.454 323 R N 3.935 124.211 120.500 -0.373 0.000 2.512 323 R HA 0.414 4.755 4.340 0.002 0.000 0.291 323 R C -1.939 174.067 176.300 -0.491 0.000 1.097 323 R CA -0.545 55.349 56.100 -0.343 0.000 0.940 323 R CB 2.118 32.275 30.300 -0.238 0.000 1.198 323 R HN 0.315 nan 8.270 nan 0.000 0.429 324 V N 6.260 125.886 119.914 -0.479 0.000 2.483 324 V HA 0.439 4.560 4.120 0.002 0.000 0.297 324 V C 0.045 175.946 176.094 -0.322 0.000 1.027 324 V CA -0.728 61.220 62.300 -0.586 0.000 0.855 324 V CB 1.803 33.194 31.823 -0.719 0.000 0.995 324 V HN 0.629 nan 8.190 nan 0.000 0.424 325 L N 3.544 124.611 121.223 -0.262 0.000 2.400 325 L HA 0.968 5.309 4.340 0.002 0.000 0.264 325 L C 0.396 177.264 176.870 -0.002 0.000 1.061 325 L CA -0.400 54.394 54.840 -0.077 0.000 0.799 325 L CB 1.605 43.745 42.059 0.136 0.000 1.240 325 L HN 0.758 nan 8.230 nan 0.000 0.461 326 A N 0.531 123.260 122.820 -0.151 0.000 2.569 326 A HA 0.792 5.113 4.320 0.002 0.000 0.290 326 A C -1.130 176.285 177.584 -0.282 0.000 1.136 326 A CA -0.473 51.438 52.037 -0.210 0.000 0.710 326 A CB 2.087 20.823 19.000 -0.439 0.000 1.303 326 A HN 0.472 nan 8.150 nan 0.000 0.413 327 S N -0.293 115.402 115.700 -0.009 0.000 2.566 327 S HA 0.608 5.080 4.470 0.002 0.000 0.273 327 S C -1.591 173.165 174.600 0.260 0.000 1.157 327 S CA -0.478 57.812 58.200 0.151 0.000 0.938 327 S CB 0.488 63.652 63.200 -0.060 0.000 1.087 327 S HN 0.670 nan 8.310 nan 0.000 0.474 328 L N 3.534 124.955 121.223 0.331 0.000 2.325 328 L HA 0.673 5.014 4.340 0.002 0.000 0.278 328 L C -0.574 176.426 176.870 0.217 0.000 1.023 328 L CA -0.813 54.178 54.840 0.252 0.000 0.811 328 L CB 1.627 43.843 42.059 0.262 0.000 1.249 328 L HN 0.618 nan 8.230 nan 0.000 0.431 329 C N 1.834 121.246 119.300 0.187 0.000 2.411 329 C HA 0.402 4.863 4.460 0.002 0.000 0.330 329 C C 0.611 175.675 174.990 0.123 0.000 1.224 329 C CA -1.141 57.981 59.018 0.174 0.000 1.770 329 C CB 1.512 29.351 27.740 0.165 0.000 2.297 329 C HN 0.786 nan 8.230 nan 0.000 0.507 330 K N 0.000 120.468 120.400 0.114 0.000 2.780 330 K HA 0.000 4.321 4.320 0.002 0.000 0.191 330 K CA 0.000 56.332 56.287 0.076 0.000 0.838 330 K CB 0.000 32.543 32.500 0.072 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543