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 2o0y_1_C DATA FIRST_RESID 6 DATA SEQUENCE TDSAEKPAVA DAGVRSVTRV IDLLELFDAA HPTRSLKELV EGTKLPKTTV DATA SEQUENCE VRLVATXCAR SVLTSRADGS YSLGPEXLRW VRLAGRTWAP PEEVVDIXRQ DATA SEQUENCE LSADTGETVN LYIRQGLSRV VVAQCESTAT VRSVIPLGVP YPLWAGAAGK DATA SEQUENCE ILLLAAPELI DDVAADSPHG PEFADQLREK VEDGRERGYQ LVHGERELGS DATA SEQUENCE SGLSFPLVDS HGTVVAALTL GGPTGRFTED RTPHYIECTR AAAEEISAIG DATA SEQUENCE LPGLD 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.731 174.700 0.052 0.000 1.109 6 T CA 0.000 62.136 62.100 0.060 0.000 1.349 6 T CB 0.000 68.899 68.868 0.052 0.000 0.612 7 D N 2.534 122.975 120.400 0.069 0.000 2.533 7 D HA 0.281 4.921 4.640 -0.000 0.000 0.236 7 D C 1.469 177.799 176.300 0.050 0.000 1.137 7 D CA 0.793 54.831 54.000 0.063 0.000 0.867 7 D CB 1.752 42.606 40.800 0.090 0.000 1.170 7 D HN 0.406 nan 8.370 nan 0.000 0.474 8 S N 1.844 117.569 115.700 0.041 0.000 2.382 8 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 8 S C 0.515 175.137 174.600 0.038 0.000 1.027 8 S CA 0.926 59.147 58.200 0.035 0.000 0.991 8 S CB 0.204 63.421 63.200 0.029 0.000 0.823 8 S HN 0.549 nan 8.310 nan 0.000 0.469 9 A N 0.797 123.646 122.820 0.047 0.000 2.343 9 A HA 0.583 4.903 4.320 -0.000 0.000 0.308 9 A C -0.503 177.129 177.584 0.079 0.000 1.092 9 A CA -0.620 51.452 52.037 0.057 0.000 0.751 9 A CB 1.029 20.064 19.000 0.059 0.000 1.203 9 A HN 0.506 nan 8.150 nan 0.000 0.452 10 E N 1.493 121.744 120.200 0.085 0.000 2.415 10 E HA 0.384 4.734 4.350 -0.000 0.000 0.263 10 E C 0.482 177.215 176.600 0.222 0.000 0.995 10 E CA 0.139 56.615 56.400 0.127 0.000 0.915 10 E CB 0.373 30.116 29.700 0.071 0.000 0.951 10 E HN 0.698 nan 8.360 nan 0.000 0.449 11 K N 5.134 125.627 120.400 0.156 0.000 2.297 11 K HA 0.278 4.598 4.320 -0.000 0.000 0.286 11 K C -2.636 173.932 176.600 -0.053 0.000 1.053 11 K CA -1.556 54.778 56.287 0.079 0.000 0.940 11 K CB 0.240 32.783 32.500 0.073 0.000 1.019 11 K HN 0.384 nan 8.250 nan 0.000 0.475 12 P HA 0.156 nan 4.420 nan 0.000 0.268 12 P C -0.174 176.925 177.300 -0.334 0.000 1.208 12 P CA -0.136 62.512 63.100 -0.754 0.000 0.777 12 P CB 0.720 32.052 31.700 -0.612 0.000 0.875 13 A N 2.315 124.956 122.820 -0.298 0.000 2.498 13 A HA 0.211 4.531 4.320 -0.000 0.000 0.239 13 A C -0.024 177.505 177.584 -0.093 0.000 1.068 13 A CA -0.071 51.897 52.037 -0.115 0.000 0.766 13 A CB -0.296 18.660 19.000 -0.074 0.000 1.003 13 A HN 0.375 nan 8.150 nan 0.000 0.497 14 V N 2.326 122.220 119.914 -0.033 0.000 2.432 14 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 14 V C 0.961 177.045 176.094 -0.016 0.000 1.043 14 V CA -0.168 62.116 62.300 -0.027 0.000 0.925 14 V CB 0.846 32.664 31.823 -0.008 0.000 0.985 14 V HN 1.123 nan 8.190 nan 0.000 0.466 15 A N 3.544 126.349 122.820 -0.024 0.000 2.488 15 A HA 0.478 4.797 4.320 -0.000 0.000 0.249 15 A C 0.651 178.231 177.584 -0.006 0.000 1.083 15 A CA 0.325 52.353 52.037 -0.016 0.000 0.768 15 A CB -0.356 18.631 19.000 -0.020 0.000 1.017 15 A HN 1.079 nan 8.150 nan 0.000 0.496 16 D N 1.344 121.744 120.400 0.000 0.000 2.443 16 D HA 0.505 5.145 4.640 -0.000 0.000 0.239 16 D C 0.693 176.992 176.300 -0.002 0.000 1.136 16 D CA 0.237 54.239 54.000 0.003 0.000 0.879 16 D CB 0.483 41.288 40.800 0.008 0.000 1.195 16 D HN 1.501 nan 8.370 nan 0.000 0.443 17 A N 0.713 123.532 122.820 -0.002 0.000 2.507 17 A HA 0.615 4.935 4.320 -0.000 0.000 0.235 17 A C 1.190 178.771 177.584 -0.003 0.000 1.070 17 A CA 0.793 52.828 52.037 -0.004 0.000 0.768 17 A CB 0.053 19.051 19.000 -0.003 0.000 1.011 17 A HN 1.667 nan 8.150 nan 0.000 0.502 18 G N -1.183 107.615 108.800 -0.005 0.000 2.753 18 G HA2 0.491 4.450 3.960 -0.000 0.000 0.303 18 G HA3 0.491 4.450 3.960 -0.000 0.000 0.303 18 G C -0.794 174.103 174.900 -0.006 0.000 1.242 18 G CA -0.146 44.951 45.100 -0.005 0.000 0.810 18 G HN 1.041 nan 8.290 nan 0.000 0.515 19 V N 1.761 121.672 119.914 -0.006 0.000 2.509 19 V HA 0.038 4.158 4.120 -0.000 0.000 0.297 19 V C 2.081 178.171 176.094 -0.007 0.000 1.014 19 V CA 0.598 62.894 62.300 -0.006 0.000 1.127 19 V CB 0.857 32.675 31.823 -0.008 0.000 0.925 19 V HN 0.816 nan 8.190 nan 0.000 0.480 20 R N 3.506 124.003 120.500 -0.005 0.000 2.091 20 R HA -0.177 4.162 4.340 -0.000 0.000 0.238 20 R C 2.392 178.689 176.300 -0.005 0.000 1.136 20 R CA 2.067 58.164 56.100 -0.005 0.000 0.959 20 R CB -0.160 30.137 30.300 -0.004 0.000 0.856 20 R HN 0.938 nan 8.270 nan 0.000 0.437 21 S N -0.538 115.160 115.700 -0.004 0.000 2.368 21 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 21 S C 2.078 176.676 174.600 -0.004 0.000 1.029 21 S CA 1.311 59.509 58.200 -0.003 0.000 0.988 21 S CB -0.542 62.657 63.200 -0.002 0.000 0.838 21 S HN 0.151 nan 8.310 nan 0.000 0.462 22 V N 2.445 122.354 119.914 -0.009 0.000 2.295 22 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 22 V C 2.931 179.019 176.094 -0.010 0.000 1.049 22 V CA 2.353 64.644 62.300 -0.014 0.000 1.024 22 V CB -1.621 30.190 31.823 -0.020 0.000 0.648 22 V HN 0.598 nan 8.190 nan 0.000 0.447 23 T N -0.369 114.180 114.554 -0.009 0.000 2.699 23 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 23 T C 2.080 176.778 174.700 -0.003 0.000 1.036 23 T CA 1.834 63.930 62.100 -0.007 0.000 1.147 23 T CB -0.255 68.608 68.868 -0.008 0.000 0.862 23 T HN 0.405 nan 8.240 nan 0.000 0.446 24 R N 0.138 120.637 120.500 -0.001 0.000 2.066 24 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 24 R C 2.592 178.898 176.300 0.011 0.000 1.131 24 R CA 0.915 57.016 56.100 0.002 0.000 0.955 24 R CB -0.703 29.597 30.300 -0.000 0.000 0.851 24 R HN 0.206 nan 8.270 nan 0.000 0.432 25 V N 1.445 121.366 119.914 0.012 0.000 2.287 25 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 25 V C 2.214 178.329 176.094 0.036 0.000 1.053 25 V CA 1.614 63.928 62.300 0.024 0.000 1.027 25 V CB -0.391 31.443 31.823 0.018 0.000 0.646 25 V HN 0.260 nan 8.190 nan 0.000 0.447 26 I N -0.083 120.500 120.570 0.021 0.000 2.233 26 I HA -0.124 4.046 4.170 -0.000 0.000 0.243 26 I C 2.297 178.434 176.117 0.033 0.000 1.093 26 I CA 1.288 62.602 61.300 0.024 0.000 1.380 26 I CB -1.523 36.478 38.000 0.002 0.000 1.067 26 I HN 0.309 nan 8.210 nan 0.000 0.413 27 D N 1.215 121.627 120.400 0.018 0.000 2.116 27 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 27 D C 2.450 178.770 176.300 0.033 0.000 0.998 27 D CA 1.163 55.170 54.000 0.013 0.000 0.836 27 D CB -0.434 40.366 40.800 -0.001 0.000 0.951 27 D HN 0.234 nan 8.370 nan 0.000 0.449 28 L N 0.160 121.413 121.223 0.049 0.000 2.013 28 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 28 L C 2.555 179.549 176.870 0.206 0.000 1.073 28 L CA 0.975 55.871 54.840 0.093 0.000 0.753 28 L CB -0.278 41.835 42.059 0.090 0.000 0.890 28 L HN 0.077 nan 8.230 nan 0.000 0.432 29 L N -1.070 120.269 121.223 0.194 0.000 2.156 29 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 29 L C 2.240 179.282 176.870 0.286 0.000 1.095 29 L CA 0.963 55.965 54.840 0.270 0.000 0.770 29 L CB -0.464 41.675 42.059 0.133 0.000 0.914 29 L HN 0.279 nan 8.230 nan 0.000 0.439 30 E N 0.190 120.480 120.200 0.149 0.000 2.472 30 E HA -0.127 4.222 4.350 -0.000 0.000 0.200 30 E C 2.097 178.738 176.600 0.067 0.000 1.046 30 E CA 0.478 56.937 56.400 0.097 0.000 0.871 30 E CB 0.035 29.757 29.700 0.037 0.000 0.806 30 E HN 0.528 nan 8.360 nan 0.000 0.533 31 L N -0.018 121.228 121.223 0.038 0.000 2.395 31 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 31 L C 0.222 176.972 176.870 -0.200 0.000 1.130 31 L CA 0.055 54.809 54.840 -0.144 0.000 0.826 31 L CB 0.090 41.984 42.059 -0.274 0.000 0.941 31 L HN 0.026 nan 8.230 nan 0.000 0.451 32 F N 1.174 121.145 119.950 0.035 0.000 2.421 32 F HA 0.230 4.757 4.527 -0.000 0.000 0.358 32 F C 0.324 176.174 175.800 0.085 0.000 1.115 32 F CA -0.979 57.065 58.000 0.073 0.000 1.160 32 F CB 0.414 39.455 39.000 0.069 0.000 1.123 32 F HN 0.046 nan 8.300 nan 0.000 0.508 33 D N 1.157 121.709 120.400 0.252 0.000 2.652 33 D HA 0.515 5.155 4.640 -0.000 0.000 0.285 33 D C 0.586 176.975 176.300 0.148 0.000 1.173 33 D CA -0.662 53.452 54.000 0.190 0.000 0.981 33 D CB 0.727 41.630 40.800 0.172 0.000 1.440 33 D HN 0.350 nan 8.370 nan 0.000 0.485 34 A N 0.081 122.956 122.820 0.092 0.000 1.917 34 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 34 A C 2.099 179.681 177.584 -0.002 0.000 1.182 34 A CA 2.805 54.872 52.037 0.049 0.000 0.633 34 A CB -1.413 17.606 19.000 0.031 0.000 0.819 34 A HN 0.788 nan 8.150 nan 0.000 0.448 35 A N -1.388 121.400 122.820 -0.054 0.000 2.067 35 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 35 A C 0.729 178.018 177.584 -0.493 0.000 1.158 35 A CA 1.254 53.134 52.037 -0.261 0.000 0.661 35 A CB -0.452 18.353 19.000 -0.326 0.000 0.801 35 A HN 0.676 nan 8.150 nan 0.000 0.452 36 H N -1.405 117.677 119.070 0.020 0.000 2.448 36 H HA 0.255 4.811 4.556 -0.000 0.000 0.237 36 H C -2.146 173.214 175.328 0.053 0.000 1.391 36 H CA -1.504 54.545 56.048 0.002 0.000 1.477 36 H CB 0.775 30.502 29.762 -0.059 0.000 1.520 36 H HN 0.201 nan 8.280 nan 0.000 0.502 37 P HA -0.102 nan 4.420 nan 0.000 0.223 37 P C 0.397 177.869 177.300 0.287 0.000 1.151 37 P CA 0.974 64.193 63.100 0.199 0.000 0.787 37 P CB 0.527 32.296 31.700 0.114 0.000 0.788 38 T N -2.824 111.854 114.554 0.207 0.000 2.906 38 T HA 0.683 5.033 4.350 -0.000 0.000 0.295 38 T C -0.434 174.324 174.700 0.096 0.000 1.075 38 T CA -0.941 61.295 62.100 0.227 0.000 1.005 38 T CB 2.414 71.371 68.868 0.148 0.000 1.136 38 T HN -0.235 nan 8.240 nan 0.000 0.498 39 R N 1.092 121.663 120.500 0.119 0.000 2.522 39 R HA 0.535 4.874 4.340 -0.000 0.000 0.283 39 R C -0.669 175.716 176.300 0.142 0.000 1.074 39 R CA -0.606 55.483 56.100 -0.018 0.000 0.925 39 R CB 2.107 32.179 30.300 -0.380 0.000 1.205 39 R HN 0.822 nan 8.270 nan 0.000 0.436 40 S N 1.315 117.066 115.700 0.084 0.000 2.584 40 S HA 0.179 4.649 4.470 -0.000 0.000 0.270 40 S C 2.154 176.838 174.600 0.140 0.000 1.346 40 S CA 0.244 58.518 58.200 0.123 0.000 1.018 40 S CB 0.719 63.955 63.200 0.060 0.000 0.899 40 S HN 0.546 nan 8.310 nan 0.000 0.542 41 L N 2.303 123.637 121.223 0.184 0.000 2.012 41 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 41 L C 2.770 179.665 176.870 0.042 0.000 1.073 41 L CA 2.622 57.525 54.840 0.105 0.000 0.748 41 L CB -2.681 39.451 42.059 0.121 0.000 0.891 41 L HN 0.945 nan 8.230 nan 0.000 0.431 42 K N -0.029 120.395 120.400 0.040 0.000 2.059 42 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 42 K C 2.329 178.926 176.600 -0.006 0.000 1.050 42 K CA 3.434 59.730 56.287 0.015 0.000 0.927 42 K CB -1.771 30.738 32.500 0.016 0.000 0.714 42 K HN 1.080 nan 8.250 nan 0.000 0.447 43 E N 0.686 120.878 120.200 -0.013 0.000 2.106 43 E HA 0.090 4.440 4.350 -0.000 0.000 0.192 43 E C 2.120 178.673 176.600 -0.079 0.000 0.984 43 E CA 1.142 57.511 56.400 -0.052 0.000 0.806 43 E CB -0.430 29.230 29.700 -0.067 0.000 0.750 43 E HN 0.550 nan 8.360 nan 0.000 0.458 44 L N -0.395 120.792 121.223 -0.060 0.000 2.291 44 L HA 0.019 4.359 4.340 -0.000 0.000 0.214 44 L C 2.974 179.814 176.870 -0.050 0.000 1.120 44 L CA 1.002 55.799 54.840 -0.071 0.000 0.799 44 L CB -0.306 41.726 42.059 -0.046 0.000 0.925 44 L HN 0.446 nan 8.230 nan 0.000 0.446 45 V N -0.117 119.777 119.914 -0.033 0.000 2.273 45 V HA -0.198 3.922 4.120 -0.000 0.000 0.242 45 V C 2.622 178.697 176.094 -0.032 0.000 1.035 45 V CA 2.426 64.710 62.300 -0.026 0.000 1.013 45 V CB -1.056 30.759 31.823 -0.014 0.000 0.652 45 V HN 0.319 nan 8.190 nan 0.000 0.452 46 E N 0.624 120.803 120.200 -0.035 0.000 2.209 46 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 46 E C 2.364 178.933 176.600 -0.050 0.000 0.993 46 E CA 1.817 58.195 56.400 -0.037 0.000 0.819 46 E CB -1.302 28.377 29.700 -0.035 0.000 0.745 46 E HN 0.918 nan 8.360 nan 0.000 0.477 47 G N 0.291 109.050 108.800 -0.068 0.000 2.421 47 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 47 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 47 G C 2.045 176.906 174.900 -0.065 0.000 1.143 47 G CA 2.043 47.091 45.100 -0.086 0.000 0.784 47 G HN 0.693 nan 8.290 nan 0.000 0.541 48 T N -3.258 111.266 114.554 -0.050 0.000 3.015 48 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 48 T C 1.577 176.260 174.700 -0.028 0.000 1.057 48 T CA 1.524 63.603 62.100 -0.036 0.000 1.066 48 T CB -0.041 68.811 68.868 -0.028 0.000 0.959 48 T HN 1.027 nan 8.240 nan 0.000 0.488 49 K N 0.403 120.786 120.400 -0.028 0.000 3.160 49 K HA -0.118 4.202 4.320 -0.000 0.000 0.280 49 K C 0.175 176.765 176.600 -0.017 0.000 1.154 49 K CA 1.419 57.693 56.287 -0.021 0.000 0.822 49 K CB -2.888 29.600 32.500 -0.020 0.000 1.239 49 K HN 0.712 nan 8.250 nan 0.000 0.489 50 L N -0.401 120.811 121.223 -0.017 0.000 2.379 50 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 50 L C -1.772 175.091 176.870 -0.012 0.000 1.084 50 L CA -2.453 52.379 54.840 -0.014 0.000 0.802 50 L CB 1.479 43.530 42.059 -0.014 0.000 1.175 50 L HN 0.043 nan 8.230 nan 0.000 0.448 51 P HA 0.004 nan 4.420 nan 0.000 0.265 51 P C 0.479 177.775 177.300 -0.007 0.000 1.187 51 P CA 0.208 63.304 63.100 -0.007 0.000 0.766 51 P CB 0.569 32.266 31.700 -0.005 0.000 0.820 52 K N 1.874 122.271 120.400 -0.004 0.000 2.113 52 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 52 K C 2.112 178.710 176.600 -0.002 0.000 1.047 52 K CA 2.686 58.972 56.287 -0.002 0.000 0.928 52 K CB -1.899 30.603 32.500 0.003 0.000 0.716 52 K HN 0.587 nan 8.250 nan 0.000 0.446 53 T N -0.051 114.502 114.554 -0.001 0.000 2.746 53 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 53 T C 2.157 176.854 174.700 -0.005 0.000 1.039 53 T CA 2.437 64.536 62.100 -0.001 0.000 1.142 53 T CB -0.631 68.237 68.868 0.000 0.000 0.866 53 T HN 0.608 nan 8.240 nan 0.000 0.444 54 T N 1.509 116.059 114.554 -0.007 0.000 2.708 54 T HA -0.061 4.288 4.350 -0.000 0.000 0.266 54 T C 2.029 176.720 174.700 -0.015 0.000 1.037 54 T CA 1.453 63.547 62.100 -0.009 0.000 1.146 54 T CB -0.622 68.240 68.868 -0.008 0.000 0.865 54 T HN 0.267 nan 8.240 nan 0.000 0.435 55 V N 2.401 122.303 119.914 -0.019 0.000 2.332 55 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 55 V C 2.884 178.949 176.094 -0.048 0.000 1.055 55 V CA 1.913 64.194 62.300 -0.032 0.000 1.038 55 V CB -1.123 30.682 31.823 -0.031 0.000 0.651 55 V HN 0.553 nan 8.190 nan 0.000 0.450 56 V N -0.955 118.940 119.914 -0.032 0.000 2.427 56 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 56 V C 2.432 178.508 176.094 -0.031 0.000 1.051 56 V CA 2.219 64.500 62.300 -0.032 0.000 1.048 56 V CB -0.874 30.947 31.823 -0.003 0.000 0.666 56 V HN 0.438 nan 8.190 nan 0.000 0.456 57 R N 0.003 120.492 120.500 -0.019 0.000 2.062 57 R HA 0.044 4.383 4.340 -0.000 0.000 0.229 57 R C 2.358 178.646 176.300 -0.019 0.000 1.128 57 R CA 1.755 57.848 56.100 -0.012 0.000 0.960 57 R CB -0.330 29.967 30.300 -0.005 0.000 0.855 57 R HN 0.576 nan 8.270 nan 0.000 0.432 58 L N 0.289 121.497 121.223 -0.025 0.000 1.989 58 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 58 L C 2.520 179.361 176.870 -0.047 0.000 1.071 58 L CA 1.205 56.030 54.840 -0.025 0.000 0.749 58 L CB -0.496 41.551 42.059 -0.021 0.000 0.890 58 L HN 0.041 nan 8.230 nan 0.000 0.431 59 V N 0.002 119.859 119.914 -0.094 0.000 2.407 59 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 59 V C 2.713 178.730 176.094 -0.129 0.000 1.055 59 V CA 1.785 63.976 62.300 -0.182 0.000 1.049 59 V CB -0.872 30.715 31.823 -0.392 0.000 0.662 59 V HN 0.498 nan 8.190 nan 0.000 0.455 60 A N -0.712 122.068 122.820 -0.067 0.000 1.902 60 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 60 A C 1.682 179.265 177.584 -0.001 0.000 1.181 60 A CA 1.726 53.756 52.037 -0.012 0.000 0.623 60 A CB -0.667 18.336 19.000 0.004 0.000 0.818 60 A HN 0.523 nan 8.150 nan 0.000 0.443 64 A N 0.718 123.550 122.820 0.020 0.000 1.986 64 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 64 A C 1.751 179.339 177.584 0.006 0.000 1.171 64 A CA 1.766 53.812 52.037 0.015 0.000 0.640 64 A CB -0.301 18.708 19.000 0.016 0.000 0.811 64 A HN 0.602 nan 8.150 nan 0.000 0.451 65 R N -0.975 119.528 120.500 0.004 0.000 2.393 65 R HA 0.248 4.588 4.340 -0.000 0.000 0.244 65 R C 0.352 176.627 176.300 -0.041 0.000 0.920 65 R CA 0.660 56.760 56.100 -0.001 0.000 1.076 65 R CB -0.450 29.869 30.300 0.031 0.000 1.119 65 R HN 0.434 nan 8.270 nan 0.000 0.524 66 S N -0.358 115.313 115.700 -0.048 0.000 3.490 66 S HA -0.107 4.363 4.470 -0.000 0.000 0.301 66 S C 1.226 175.743 174.600 -0.138 0.000 1.233 66 S CA 0.789 58.938 58.200 -0.085 0.000 0.914 66 S CB -1.603 61.535 63.200 -0.103 0.000 1.047 66 S HN 0.153 nan 8.310 nan 0.000 0.602 67 V N -0.274 119.580 119.914 -0.101 0.000 2.488 67 V HA 0.128 4.248 4.120 -0.000 0.000 0.246 67 V C 1.045 177.076 176.094 -0.106 0.000 1.046 67 V CA 1.420 63.660 62.300 -0.099 0.000 1.053 67 V CB -0.171 31.674 31.823 0.036 0.000 0.679 67 V HN 0.493 nan 8.190 nan 0.000 0.458 68 L N -0.923 120.255 121.223 -0.075 0.000 2.303 68 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 68 L C -0.360 176.516 176.870 0.009 0.000 1.011 68 L CA -0.290 54.511 54.840 -0.066 0.000 0.818 68 L CB 2.166 44.209 42.059 -0.026 0.000 1.326 68 L HN -0.042 nan 8.230 nan 0.000 0.435 69 T N 0.558 115.143 114.554 0.051 0.000 2.824 69 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 69 T C 0.056 174.834 174.700 0.129 0.000 0.993 69 T CA -0.473 61.666 62.100 0.066 0.000 0.967 69 T CB 1.643 70.516 68.868 0.007 0.000 0.960 69 T HN 0.754 nan 8.240 nan 0.000 0.441 70 S N 3.549 119.305 115.700 0.093 0.000 2.481 70 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 70 S C 0.633 175.145 174.600 -0.147 0.000 1.247 70 S CA -0.380 57.757 58.200 -0.105 0.000 1.053 70 S CB 0.160 63.345 63.200 -0.025 0.000 0.925 70 S HN 0.520 nan 8.310 nan 0.000 0.491 71 R N 1.505 121.864 120.500 -0.236 0.000 2.615 71 R HA 0.412 4.752 4.340 -0.000 0.000 0.270 71 R C 1.544 177.764 176.300 -0.134 0.000 1.081 71 R CA 0.218 56.235 56.100 -0.139 0.000 1.154 71 R CB 0.627 30.859 30.300 -0.113 0.000 1.063 71 R HN 0.768 nan 8.270 nan 0.000 0.519 72 A N 1.904 124.676 122.820 -0.079 0.000 1.933 72 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 72 A C 2.141 179.684 177.584 -0.068 0.000 1.175 72 A CA 2.314 54.314 52.037 -0.062 0.000 0.628 72 A CB -1.329 17.648 19.000 -0.039 0.000 0.814 72 A HN 0.973 nan 8.150 nan 0.000 0.444 73 D N -2.035 118.325 120.400 -0.067 0.000 2.191 73 D HA 0.069 4.709 4.640 -0.000 0.000 0.195 73 D C 2.115 178.367 176.300 -0.081 0.000 1.003 73 D CA 2.755 56.718 54.000 -0.061 0.000 0.867 73 D CB -0.970 39.799 40.800 -0.051 0.000 0.926 73 D HN 1.802 nan 8.370 nan 0.000 0.450 74 G N -3.035 105.679 108.800 -0.144 0.000 2.159 74 G HA2 0.331 4.291 3.960 -0.000 0.000 0.227 74 G HA3 0.331 4.291 3.960 -0.000 0.000 0.227 74 G C 0.635 175.359 174.900 -0.293 0.000 0.986 74 G CA 1.213 46.202 45.100 -0.184 0.000 0.651 74 G HN 1.659 nan 8.290 nan 0.000 0.523 75 S N -1.027 114.499 115.700 -0.290 0.000 2.719 75 S HA 0.918 5.388 4.470 -0.000 0.000 0.285 75 S C -0.352 173.938 174.600 -0.517 0.000 1.137 75 S CA -0.611 57.452 58.200 -0.229 0.000 1.012 75 S CB 0.994 64.171 63.200 -0.038 0.000 1.134 75 S HN 0.645 nan 8.310 nan 0.000 0.544 76 Y N 0.105 120.497 120.300 0.153 0.000 2.545 76 Y HA 0.607 5.157 4.550 -0.000 0.000 0.348 76 Y C 0.447 176.531 175.900 0.306 0.000 1.002 76 Y CA -0.385 57.834 58.100 0.198 0.000 1.039 76 Y CB 2.333 40.942 38.460 0.247 0.000 1.271 76 Y HN 0.825 nan 8.280 nan 0.000 0.467 77 S N 0.598 116.464 115.700 0.276 0.000 2.685 77 S HA 0.647 5.117 4.470 -0.000 0.000 0.282 77 S C -1.406 173.071 174.600 -0.205 0.000 1.159 77 S CA -1.132 57.134 58.200 0.110 0.000 0.833 77 S CB 0.877 64.142 63.200 0.108 0.000 1.151 77 S HN 0.609 nan 8.310 nan 0.000 0.485 78 L N 1.758 122.789 121.223 -0.319 0.000 2.525 78 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 78 L C 1.265 178.038 176.870 -0.161 0.000 1.218 78 L CA 0.144 54.799 54.840 -0.308 0.000 0.878 78 L CB -0.290 41.644 42.059 -0.208 0.000 1.127 78 L HN 1.016 nan 8.230 nan 0.000 0.492 79 G N 2.875 111.582 108.800 -0.155 0.000 2.522 79 G HA2 0.362 4.321 3.960 -0.000 0.000 0.304 79 G HA3 0.362 4.321 3.960 -0.000 0.000 0.304 79 G C -1.669 173.142 174.900 -0.148 0.000 1.210 79 G CA -0.914 44.112 45.100 -0.123 0.000 0.960 79 G HN 0.497 nan 8.290 nan 0.000 0.497 80 P HA -0.043 nan 4.420 nan 0.000 0.220 80 P C 0.647 177.789 177.300 -0.264 0.000 1.148 80 P CA 0.804 63.808 63.100 -0.160 0.000 0.803 80 P CB 0.315 31.941 31.700 -0.125 0.000 0.782 84 R N 0.405 120.809 120.500 -0.159 0.000 2.096 84 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 84 R C 1.902 178.212 176.300 0.018 0.000 1.127 84 R CA 1.955 57.985 56.100 -0.117 0.000 0.968 84 R CB -0.140 30.032 30.300 -0.214 0.000 0.861 84 R HN 0.368 nan 8.270 nan 0.000 0.440 85 W N 0.170 121.476 121.300 0.010 0.000 2.388 85 W HA -0.076 4.584 4.660 -0.000 0.000 0.294 85 W C 2.046 178.585 176.519 0.034 0.000 1.212 85 W CA 0.362 57.720 57.345 0.021 0.000 1.271 85 W CB -0.874 28.596 29.460 0.017 0.000 1.126 85 W HN -0.117 nan 8.180 nan 0.000 0.535 86 V N 0.531 120.593 119.914 0.246 0.000 2.358 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 86 V C 2.542 178.714 176.094 0.130 0.000 1.047 86 V CA 2.114 64.513 62.300 0.165 0.000 1.035 86 V CB -0.808 31.083 31.823 0.112 0.000 0.658 86 V HN 0.083 nan 8.190 nan 0.000 0.452 87 R N -0.135 120.424 120.500 0.097 0.000 2.081 87 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 87 R C 2.291 178.646 176.300 0.091 0.000 1.131 87 R CA 1.789 57.934 56.100 0.076 0.000 0.960 87 R CB -0.365 29.960 30.300 0.043 0.000 0.856 87 R HN 0.435 nan 8.270 nan 0.000 0.436 88 L N 0.773 122.066 121.223 0.117 0.000 2.083 88 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 88 L C 2.253 179.196 176.870 0.122 0.000 1.083 88 L CA 2.123 57.032 54.840 0.114 0.000 0.752 88 L CB -0.560 41.590 42.059 0.151 0.000 0.899 88 L HN 0.266 nan 8.230 nan 0.000 0.433 89 A N -0.713 122.211 122.820 0.174 0.000 1.930 89 A HA 0.006 4.325 4.320 -0.000 0.000 0.217 89 A C 2.334 180.084 177.584 0.276 0.000 1.175 89 A CA 1.257 53.445 52.037 0.251 0.000 0.627 89 A CB -1.476 17.684 19.000 0.268 0.000 0.815 89 A HN 0.510 nan 8.150 nan 0.000 0.443 90 G N -0.406 108.506 108.800 0.187 0.000 2.440 90 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 90 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 90 G C 1.762 176.733 174.900 0.120 0.000 1.154 90 G CA 0.865 46.059 45.100 0.155 0.000 0.767 90 G HN 0.536 nan 8.290 nan 0.000 0.552 91 R N -0.287 120.259 120.500 0.077 0.000 2.096 91 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 91 R C 2.801 179.090 176.300 -0.017 0.000 1.127 91 R CA 1.593 57.712 56.100 0.031 0.000 0.968 91 R CB -0.585 29.726 30.300 0.019 0.000 0.861 91 R HN 0.305 nan 8.270 nan 0.000 0.440 92 T N -0.656 113.869 114.554 -0.048 0.000 2.777 92 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 92 T C 1.032 175.488 174.700 -0.407 0.000 1.040 92 T CA 1.233 63.180 62.100 -0.255 0.000 1.141 92 T CB -0.120 68.555 68.868 -0.321 0.000 0.868 92 T HN 0.451 nan 8.240 nan 0.000 0.444 93 W N 1.179 122.487 121.300 0.014 0.000 3.107 93 W HA 0.598 5.257 4.660 -0.000 0.000 0.293 93 W C 0.979 177.502 176.519 0.006 0.000 1.239 93 W CA -0.763 56.588 57.345 0.010 0.000 1.653 93 W CB 0.219 29.685 29.460 0.010 0.000 1.068 93 W HN 0.034 nan 8.180 nan 0.000 0.615 94 A N 2.190 125.106 122.820 0.160 0.000 2.524 94 A HA 0.274 4.594 4.320 -0.000 0.000 0.250 94 A C -2.069 175.552 177.584 0.063 0.000 1.078 94 A CA -0.842 51.255 52.037 0.099 0.000 0.761 94 A CB -0.490 18.548 19.000 0.062 0.000 1.012 94 A HN -0.076 nan 8.150 nan 0.000 0.500 95 P HA 0.345 nan 4.420 nan 0.000 0.274 95 P C -2.468 174.843 177.300 0.020 0.000 1.246 95 P CA -1.100 62.025 63.100 0.040 0.000 0.795 95 P CB -0.304 31.421 31.700 0.041 0.000 1.006 96 P HA -0.046 nan 4.420 nan 0.000 0.266 96 P C 1.029 178.331 177.300 0.003 0.000 1.193 96 P CA 0.217 63.319 63.100 0.002 0.000 0.770 96 P CB 0.381 32.080 31.700 -0.002 0.000 0.836 97 E N 1.885 122.085 120.200 0.001 0.000 2.114 97 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 97 E C 1.275 177.873 176.600 -0.003 0.000 1.008 97 E CA 1.508 57.907 56.400 -0.000 0.000 0.810 97 E CB 0.089 29.788 29.700 -0.002 0.000 0.739 97 E HN 0.507 nan 8.360 nan 0.000 0.456 98 E N -0.244 119.953 120.200 -0.005 0.000 2.153 98 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 98 E C 2.172 178.767 176.600 -0.009 0.000 0.988 98 E CA 1.051 57.447 56.400 -0.008 0.000 0.811 98 E CB 0.150 29.845 29.700 -0.009 0.000 0.746 98 E HN 0.176 nan 8.360 nan 0.000 0.466 99 V N 0.689 120.600 119.914 -0.005 0.000 2.323 99 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 99 V C 2.394 178.484 176.094 -0.006 0.000 1.041 99 V CA 1.055 63.353 62.300 -0.004 0.000 1.025 99 V CB -0.284 31.542 31.823 0.005 0.000 0.656 99 V HN 0.094 nan 8.190 nan 0.000 0.451 100 V N 0.446 120.359 119.914 -0.003 0.000 2.392 100 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 100 V C 2.289 178.376 176.094 -0.012 0.000 1.059 100 V CA 2.159 64.456 62.300 -0.005 0.000 1.051 100 V CB -0.752 31.072 31.823 0.000 0.000 0.658 100 V HN 0.558 nan 8.190 nan 0.000 0.455 101 D N 0.070 120.463 120.400 -0.012 0.000 2.087 101 D HA -0.080 4.560 4.640 -0.000 0.000 0.192 101 D C 1.152 177.438 176.300 -0.023 0.000 0.993 101 D CA 0.951 54.941 54.000 -0.016 0.000 0.828 101 D CB -0.342 40.450 40.800 -0.014 0.000 0.968 101 D HN 0.368 nan 8.370 nan 0.000 0.448 105 Q N 1.358 121.135 119.800 -0.038 0.000 2.046 105 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 105 Q C 1.844 177.809 176.000 -0.058 0.000 0.975 105 Q CA 1.893 57.672 55.803 -0.040 0.000 0.836 105 Q CB -0.266 28.450 28.738 -0.037 0.000 0.896 105 Q HN 0.319 nan 8.270 nan 0.000 0.428 106 L N -0.007 121.171 121.223 -0.075 0.000 2.043 106 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 106 L C 2.317 179.116 176.870 -0.119 0.000 1.075 106 L CA 2.417 57.191 54.840 -0.110 0.000 0.752 106 L CB -1.265 40.725 42.059 -0.116 0.000 0.891 106 L HN 0.303 nan 8.230 nan 0.000 0.432 107 S N -1.162 114.483 115.700 -0.091 0.000 2.368 107 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 107 S C 2.130 176.686 174.600 -0.073 0.000 1.030 107 S CA 1.165 59.312 58.200 -0.089 0.000 0.999 107 S CB -0.437 62.727 63.200 -0.061 0.000 0.844 107 S HN 0.671 nan 8.310 nan 0.000 0.459 108 A N 1.382 124.172 122.820 -0.050 0.000 1.902 108 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 108 A C 1.850 179.423 177.584 -0.018 0.000 1.181 108 A CA 1.990 54.010 52.037 -0.029 0.000 0.623 108 A CB -0.865 18.123 19.000 -0.020 0.000 0.818 108 A HN 0.538 nan 8.150 nan 0.000 0.443 109 D N -0.802 119.582 120.400 -0.027 0.000 2.183 109 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 109 D C 2.135 178.458 176.300 0.039 0.000 0.969 109 D CA 1.945 55.954 54.000 0.016 0.000 0.842 109 D CB -0.327 40.462 40.800 -0.018 0.000 0.957 109 D HN 0.649 nan 8.370 nan 0.000 0.484 110 T N -4.112 110.387 114.554 -0.093 0.000 3.015 110 T HA 0.320 4.670 4.350 -0.000 0.000 0.250 110 T C 1.762 176.370 174.700 -0.154 0.000 1.057 110 T CA 0.717 62.695 62.100 -0.202 0.000 1.066 110 T CB 0.588 69.090 68.868 -0.610 0.000 0.959 110 T HN 0.160 nan 8.240 nan 0.000 0.488 111 G N 1.365 110.106 108.800 -0.098 0.000 2.162 111 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 111 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 111 G C -0.223 174.635 174.900 -0.070 0.000 0.976 111 G CA 0.221 45.293 45.100 -0.048 0.000 0.655 111 G HN 0.622 nan 8.290 nan 0.000 0.533 112 E N 0.229 120.334 120.200 -0.157 0.000 2.263 112 E HA 0.524 4.874 4.350 -0.000 0.000 0.264 112 E C 0.094 176.654 176.600 -0.066 0.000 0.923 112 E CA -0.508 55.830 56.400 -0.102 0.000 0.802 112 E CB 1.081 30.674 29.700 -0.178 0.000 1.228 112 E HN 0.079 nan 8.360 nan 0.000 0.417 113 T N 0.852 115.400 114.554 -0.011 0.000 2.916 113 T HA 0.177 4.527 4.350 -0.000 0.000 0.303 113 T C 0.083 174.772 174.700 -0.019 0.000 1.025 113 T CA -0.147 61.944 62.100 -0.016 0.000 1.142 113 T CB 0.343 69.208 68.868 -0.004 0.000 0.947 113 T HN 0.082 nan 8.240 nan 0.000 0.544 114 V N 5.645 125.538 119.914 -0.035 0.000 2.347 114 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 114 V C -0.034 176.033 176.094 -0.045 0.000 1.021 114 V CA -0.973 61.309 62.300 -0.030 0.000 0.847 114 V CB 1.185 32.982 31.823 -0.043 0.000 0.990 114 V HN 0.765 nan 8.190 nan 0.000 0.444 115 N N 4.032 122.707 118.700 -0.042 0.000 2.372 115 N HA 0.479 5.218 4.740 -0.000 0.000 0.291 115 N C -0.964 174.482 175.510 -0.107 0.000 1.024 115 N CA -0.525 52.425 53.050 -0.167 0.000 0.873 115 N CB 2.585 40.858 38.487 -0.356 0.000 1.206 115 N HN 0.504 nan 8.380 nan 0.000 0.486 116 L N 3.673 124.813 121.223 -0.139 0.000 2.262 116 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 116 L C -1.350 175.474 176.870 -0.077 0.000 1.035 116 L CA -0.453 54.370 54.840 -0.028 0.000 0.820 116 L CB -0.244 41.819 42.059 0.006 0.000 1.204 116 L HN 0.377 nan 8.230 nan 0.000 0.424 117 Y N 5.183 125.487 120.300 0.007 0.000 2.361 117 Y HA 0.611 5.161 4.550 -0.000 0.000 0.332 117 Y C 0.365 176.271 175.900 0.010 0.000 1.101 117 Y CA -0.455 57.640 58.100 -0.008 0.000 1.137 117 Y CB 1.463 39.914 38.460 -0.016 0.000 1.207 117 Y HN 0.606 nan 8.280 nan 0.000 0.463 118 I N -0.658 120.008 120.570 0.161 0.000 3.170 118 I HA 0.684 4.854 4.170 -0.000 0.000 0.312 118 I C -0.740 175.429 176.117 0.086 0.000 1.085 118 I CA -1.462 59.908 61.300 0.118 0.000 0.999 118 I CB 1.830 39.895 38.000 0.108 0.000 1.233 118 I HN 0.456 nan 8.210 nan 0.000 0.467 119 R N 1.597 122.139 120.500 0.070 0.000 2.474 119 R HA 0.513 4.853 4.340 -0.000 0.000 0.295 119 R C -1.100 175.223 176.300 0.038 0.000 0.980 119 R CA -0.503 55.626 56.100 0.047 0.000 0.934 119 R CB 1.172 31.498 30.300 0.044 0.000 1.101 119 R HN 0.845 nan 8.270 nan 0.000 0.469 120 Q N 3.111 122.923 119.800 0.020 0.000 2.303 120 Q HA 0.360 4.699 4.340 -0.000 0.000 0.267 120 Q C -0.060 175.953 176.000 0.021 0.000 1.011 120 Q CA 0.289 56.103 55.803 0.019 0.000 0.740 120 Q CB 1.724 30.455 28.738 -0.012 0.000 1.250 120 Q HN 0.956 nan 8.270 nan 0.000 0.458 121 G N 2.660 111.479 108.800 0.031 0.000 2.591 121 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.298 121 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.298 121 G C 0.183 175.104 174.900 0.035 0.000 1.195 121 G CA 0.247 45.366 45.100 0.031 0.000 0.989 121 G HN 0.638 nan 8.290 nan 0.000 0.551 122 L N 2.106 123.352 121.223 0.039 0.000 2.783 122 L HA 0.451 4.791 4.340 -0.000 0.000 0.236 122 L C 1.142 178.038 176.870 0.044 0.000 1.225 122 L CA 0.562 55.435 54.840 0.055 0.000 1.026 122 L CB -0.362 41.744 42.059 0.079 0.000 1.314 122 L HN 0.703 nan 8.230 nan 0.000 0.489 123 S N 0.076 115.791 115.700 0.025 0.000 2.634 123 S HA 0.734 5.204 4.470 -0.000 0.000 0.296 123 S C -0.432 174.179 174.600 0.019 0.000 1.104 123 S CA -0.951 57.256 58.200 0.013 0.000 0.920 123 S CB 2.493 65.698 63.200 0.007 0.000 1.111 123 S HN 0.367 nan 8.310 nan 0.000 0.493 124 R N 0.220 120.742 120.500 0.036 0.000 2.664 124 R HA 0.859 5.199 4.340 -0.000 0.000 0.286 124 R C -1.620 174.796 176.300 0.194 0.000 0.967 124 R CA -0.916 55.238 56.100 0.089 0.000 0.933 124 R CB 1.528 31.818 30.300 -0.016 0.000 1.146 124 R HN 0.468 nan 8.270 nan 0.000 0.468 125 V N 2.248 122.286 119.914 0.206 0.000 2.733 125 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 125 V C -0.319 175.760 176.094 -0.025 0.000 1.084 125 V CA -1.084 61.266 62.300 0.083 0.000 0.905 125 V CB 2.040 33.812 31.823 -0.084 0.000 1.010 125 V HN 0.623 nan 8.190 nan 0.000 0.424 126 V N 4.987 124.786 119.914 -0.191 0.000 2.455 126 V HA 0.166 4.286 4.120 -0.000 0.000 0.273 126 V C 1.012 176.969 176.094 -0.228 0.000 1.045 126 V CA 0.537 62.604 62.300 -0.389 0.000 0.976 126 V CB 1.388 32.927 31.823 -0.472 0.000 0.993 126 V HN 0.887 nan 8.190 nan 0.000 0.475 127 V N 1.794 121.601 119.914 -0.179 0.000 3.645 127 V HA 0.755 4.874 4.120 -0.000 0.000 0.275 127 V C 0.536 176.614 176.094 -0.026 0.000 1.356 127 V CA 0.562 62.795 62.300 -0.111 0.000 1.051 127 V CB 0.204 31.979 31.823 -0.080 0.000 0.828 127 V HN 0.865 nan 8.190 nan 0.000 0.441 128 A N 0.335 123.120 122.820 -0.058 0.000 2.547 128 A HA 0.801 5.120 4.320 -0.000 0.000 0.297 128 A C -1.068 176.470 177.584 -0.076 0.000 1.056 128 A CA -0.445 51.572 52.037 -0.033 0.000 0.688 128 A CB 2.007 21.011 19.000 0.008 0.000 1.282 128 A HN 0.422 nan 8.150 nan 0.000 0.400 129 Q N 0.783 120.547 119.800 -0.061 0.000 2.309 129 Q HA 0.589 4.929 4.340 -0.000 0.000 0.273 129 Q C -1.944 174.029 176.000 -0.045 0.000 1.040 129 Q CA -0.511 55.248 55.803 -0.073 0.000 0.834 129 Q CB 2.130 30.814 28.738 -0.090 0.000 1.345 129 Q HN 0.843 nan 8.270 nan 0.000 0.414 130 C N 3.644 122.919 119.300 -0.043 0.000 2.321 130 C HA 0.426 4.886 4.460 -0.000 0.000 0.323 130 C C -0.318 174.652 174.990 -0.034 0.000 1.191 130 C CA -0.642 58.356 59.018 -0.033 0.000 1.455 130 C CB 0.521 28.242 27.740 -0.032 0.000 2.083 130 C HN 0.827 nan 8.230 nan 0.000 0.442 131 E N 1.724 121.908 120.200 -0.027 0.000 2.366 131 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 131 E C 0.481 177.069 176.600 -0.019 0.000 1.051 131 E CA -0.009 56.379 56.400 -0.021 0.000 0.884 131 E CB 0.989 30.680 29.700 -0.015 0.000 1.006 131 E HN 0.811 nan 8.360 nan 0.000 0.417 132 S N 0.569 116.260 115.700 -0.015 0.000 2.641 132 S HA 0.068 4.537 4.470 -0.000 0.000 0.261 132 S C 1.092 175.690 174.600 -0.004 0.000 1.257 132 S CA -0.099 58.093 58.200 -0.014 0.000 0.983 132 S CB 1.124 64.314 63.200 -0.015 0.000 0.990 132 S HN 0.643 nan 8.310 nan 0.000 0.572 133 T N -2.191 112.363 114.554 -0.001 0.000 3.107 133 T HA 0.431 4.781 4.350 -0.000 0.000 0.249 133 T C 0.726 175.432 174.700 0.010 0.000 1.096 133 T CA 0.069 62.171 62.100 0.004 0.000 1.012 133 T CB -0.681 68.188 68.868 0.003 0.000 0.977 133 T HN 0.980 nan 8.240 nan 0.000 0.527 134 A N 2.161 124.991 122.820 0.016 0.000 2.498 134 A HA 0.431 4.750 4.320 -0.000 0.000 0.239 134 A C 1.830 179.428 177.584 0.024 0.000 1.068 134 A CA 0.270 52.322 52.037 0.025 0.000 0.766 134 A CB 0.143 19.165 19.000 0.038 0.000 1.003 134 A HN 0.517 nan 8.150 nan 0.000 0.497 135 T N -0.446 114.123 114.554 0.025 0.000 2.985 135 T HA 0.064 4.414 4.350 -0.000 0.000 0.266 135 T C 0.405 175.120 174.700 0.026 0.000 1.076 135 T CA 1.137 63.250 62.100 0.022 0.000 1.135 135 T CB -0.293 68.586 68.868 0.019 0.000 0.890 135 T HN 0.342 nan 8.240 nan 0.000 0.480 136 V N 3.722 123.657 119.914 0.035 0.000 2.328 136 V HA 0.656 4.776 4.120 -0.000 0.000 0.278 136 V C -0.028 176.098 176.094 0.053 0.000 1.021 136 V CA -1.006 61.319 62.300 0.042 0.000 0.838 136 V CB 0.487 32.338 31.823 0.047 0.000 0.999 136 V HN 0.725 nan 8.190 nan 0.000 0.447 137 R N 2.277 122.804 120.500 0.046 0.000 2.747 137 R HA 0.604 4.944 4.340 -0.000 0.000 0.272 137 R C -0.691 175.629 176.300 0.034 0.000 1.032 137 R CA -0.741 55.390 56.100 0.052 0.000 0.896 137 R CB 1.414 31.737 30.300 0.037 0.000 1.253 137 R HN 0.413 nan 8.270 nan 0.000 0.461 138 S N 0.071 115.790 115.700 0.032 0.000 2.516 138 S HA 0.220 4.689 4.470 -0.000 0.000 0.282 138 S C 0.463 175.057 174.600 -0.012 0.000 1.286 138 S CA -0.218 57.983 58.200 0.001 0.000 1.066 138 S CB 0.492 63.690 63.200 -0.003 0.000 0.884 138 S HN 0.664 nan 8.310 nan 0.000 0.491 139 V N 4.359 124.261 119.914 -0.020 0.000 2.925 139 V HA 0.471 4.591 4.120 -0.000 0.000 0.361 139 V C 0.376 176.452 176.094 -0.031 0.000 1.361 139 V CA -0.691 61.598 62.300 -0.020 0.000 1.184 139 V CB -0.676 31.145 31.823 -0.002 0.000 1.245 139 V HN 0.859 nan 8.190 nan 0.000 0.575 140 I N 4.349 124.878 120.570 -0.069 0.000 2.906 140 I HA 0.164 4.334 4.170 -0.000 0.000 0.302 140 I C -1.665 174.423 176.117 -0.049 0.000 1.220 140 I CA -0.834 60.403 61.300 -0.104 0.000 1.441 140 I CB 1.243 39.107 38.000 -0.227 0.000 1.336 140 I HN 0.269 nan 8.210 nan 0.000 0.565 141 P HA 0.076 nan 4.420 nan 0.000 0.276 141 P C -0.626 176.686 177.300 0.019 0.000 1.230 141 P CA -0.429 62.697 63.100 0.044 0.000 0.776 141 P CB 1.006 32.759 31.700 0.089 0.000 0.888 142 L N 3.093 124.304 121.223 -0.020 0.000 2.525 142 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 142 L C 1.534 178.384 176.870 -0.032 0.000 1.218 142 L CA 2.016 56.826 54.840 -0.050 0.000 0.878 142 L CB -0.687 41.347 42.059 -0.042 0.000 1.127 142 L HN 0.841 nan 8.230 nan 0.000 0.492 143 G N 2.917 111.675 108.800 -0.070 0.000 2.179 143 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 143 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 143 G C -0.017 174.857 174.900 -0.044 0.000 0.977 143 G CA 0.070 45.119 45.100 -0.084 0.000 0.641 143 G HN 0.669 nan 8.290 nan 0.000 0.533 144 V N 1.897 121.823 119.914 0.020 0.000 2.347 144 V HA 0.466 4.585 4.120 -0.000 0.000 0.280 144 V C -1.816 174.306 176.094 0.046 0.000 1.021 144 V CA -1.750 60.559 62.300 0.015 0.000 0.847 144 V CB 1.753 33.611 31.823 0.060 0.000 0.990 144 V HN 0.079 nan 8.190 nan 0.000 0.444 145 P HA 0.264 nan 4.420 nan 0.000 0.268 145 P C -1.269 175.946 177.300 -0.141 0.000 1.204 145 P CA 0.260 63.343 63.100 -0.028 0.000 0.768 145 P CB 0.240 31.903 31.700 -0.062 0.000 0.842 146 Y N 3.114 123.393 120.300 -0.035 0.000 2.602 146 Y HA 0.466 5.016 4.550 -0.000 0.000 0.342 146 Y C -2.068 173.745 175.900 -0.145 0.000 1.029 146 Y CA -2.478 55.572 58.100 -0.083 0.000 1.080 146 Y CB 1.259 39.677 38.460 -0.071 0.000 1.284 146 Y HN 0.311 nan 8.280 nan 0.000 0.485 147 P HA 0.176 nan 4.420 nan 0.000 0.273 147 P C 0.213 177.319 177.300 -0.323 0.000 1.250 147 P CA 0.009 62.937 63.100 -0.287 0.000 0.793 147 P CB 0.842 32.074 31.700 -0.780 0.000 1.011 148 L N -0.134 120.964 121.223 -0.208 0.000 2.513 148 L HA 0.125 4.465 4.340 -0.000 0.000 0.222 148 L C 1.844 178.683 176.870 -0.052 0.000 1.096 148 L CA 0.217 54.990 54.840 -0.112 0.000 0.857 148 L CB -0.448 41.614 42.059 0.006 0.000 1.026 148 L HN 0.564 nan 8.230 nan 0.000 0.469 149 W N 0.451 121.803 121.300 0.087 0.000 2.678 149 W HA 0.360 5.020 4.660 -0.000 0.000 0.256 149 W C 0.339 176.948 176.519 0.150 0.000 1.280 149 W CA 0.212 57.653 57.345 0.159 0.000 1.345 149 W CB -0.465 29.142 29.460 0.245 0.000 1.118 149 W HN 0.074 nan 8.180 nan 0.000 0.629 150 A N 1.006 123.770 122.820 -0.093 0.000 2.414 150 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 150 A C 0.055 177.547 177.584 -0.153 0.000 1.054 150 A CA 0.096 52.124 52.037 -0.014 0.000 0.724 150 A CB 1.025 19.982 19.000 -0.072 0.000 1.267 150 A HN 0.756 nan 8.150 nan 0.000 0.418 151 G N -0.717 108.031 108.800 -0.086 0.000 2.629 151 G HA2 0.419 4.379 3.960 -0.000 0.000 0.686 151 G HA3 0.419 4.379 3.960 -0.000 0.000 0.686 151 G C 0.659 175.470 174.900 -0.148 0.000 1.232 151 G CA 0.087 45.099 45.100 -0.148 0.000 0.803 151 G HN 2.061 nan 8.290 nan 0.000 0.638 152 A N 0.346 123.070 122.820 -0.159 0.000 1.898 152 A HA 0.387 4.707 4.320 -0.000 0.000 0.216 152 A C 2.920 180.409 177.584 -0.159 0.000 1.181 152 A CA 3.187 55.147 52.037 -0.128 0.000 0.620 152 A CB -0.863 18.081 19.000 -0.093 0.000 0.819 152 A HN 2.488 nan 8.150 nan 0.000 0.442 153 A N -0.366 122.292 122.820 -0.270 0.000 1.902 153 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 153 A C 2.423 179.836 177.584 -0.285 0.000 1.181 153 A CA 1.913 53.736 52.037 -0.356 0.000 0.623 153 A CB -1.435 16.997 19.000 -0.946 0.000 0.818 153 A HN 0.739 nan 8.150 nan 0.000 0.443 154 G N -0.337 108.288 108.800 -0.291 0.000 2.440 154 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 154 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 154 G C 1.679 176.520 174.900 -0.098 0.000 1.154 154 G CA 1.204 46.196 45.100 -0.180 0.000 0.767 154 G HN 0.584 nan 8.290 nan 0.000 0.552 155 K N -0.372 119.974 120.400 -0.090 0.000 2.155 155 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 155 K C 2.353 178.918 176.600 -0.059 0.000 1.052 155 K CA 0.315 56.565 56.287 -0.061 0.000 0.948 155 K CB -0.061 32.403 32.500 -0.059 0.000 0.728 155 K HN 0.179 nan 8.250 nan 0.000 0.448 156 I N 1.376 121.907 120.570 -0.066 0.000 2.202 156 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 156 I C 2.127 178.232 176.117 -0.021 0.000 1.091 156 I CA 1.479 62.755 61.300 -0.040 0.000 1.368 156 I CB -0.906 37.080 38.000 -0.023 0.000 1.058 156 I HN 0.157 nan 8.210 nan 0.000 0.410 157 L N -0.036 121.170 121.223 -0.029 0.000 2.127 157 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 157 L C 2.439 179.309 176.870 -0.001 0.000 1.089 157 L CA 1.048 55.885 54.840 -0.005 0.000 0.757 157 L CB -0.594 41.458 42.059 -0.011 0.000 0.899 157 L HN 0.199 nan 8.230 nan 0.000 0.434 158 L N -0.523 120.693 121.223 -0.013 0.000 2.456 158 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 158 L C 2.345 179.210 176.870 -0.009 0.000 1.148 158 L CA 0.414 55.250 54.840 -0.007 0.000 0.825 158 L CB -0.294 41.758 42.059 -0.012 0.000 0.937 158 L HN 0.313 nan 8.230 nan 0.000 0.450 159 L N -0.189 121.028 121.223 -0.011 0.000 2.079 159 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 159 L C 2.455 179.327 176.870 0.003 0.000 1.081 159 L CA 1.366 56.201 54.840 -0.009 0.000 0.752 159 L CB -0.503 41.552 42.059 -0.006 0.000 0.896 159 L HN 0.300 nan 8.230 nan 0.000 0.433 160 A N -1.025 121.803 122.820 0.013 0.000 2.308 160 A HA 0.472 4.792 4.320 -0.000 0.000 0.217 160 A C 1.227 178.822 177.584 0.018 0.000 1.216 160 A CA 0.637 52.687 52.037 0.021 0.000 0.864 160 A CB -0.038 18.983 19.000 0.035 0.000 0.902 160 A HN 0.260 nan 8.150 nan 0.000 0.499 161 A N 0.346 123.173 122.820 0.012 0.000 3.253 161 A HA 0.557 4.877 4.320 -0.000 0.000 0.290 161 A C -1.524 176.063 177.584 0.006 0.000 0.950 161 A CA -0.763 51.282 52.037 0.013 0.000 0.986 161 A CB 0.316 19.328 19.000 0.020 0.000 1.104 161 A HN 0.154 nan 8.150 nan 0.000 0.481 162 P HA -0.219 nan 4.420 nan 0.000 0.219 162 P C 1.132 178.429 177.300 -0.004 0.000 1.146 162 P CA 1.439 64.534 63.100 -0.008 0.000 0.808 162 P CB 0.231 31.924 31.700 -0.010 0.000 0.779 163 E N 0.516 120.717 120.200 0.002 0.000 2.418 163 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 163 E C 1.678 178.284 176.600 0.010 0.000 1.026 163 E CA 0.636 57.039 56.400 0.004 0.000 0.862 163 E CB -0.942 28.762 29.700 0.006 0.000 0.799 163 E HN 0.335 nan 8.360 nan 0.000 0.518 164 L N 0.303 121.535 121.223 0.015 0.000 2.607 164 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 164 L C 2.270 179.158 176.870 0.030 0.000 1.123 164 L CA -0.137 54.718 54.840 0.026 0.000 0.890 164 L CB -0.089 41.989 42.059 0.032 0.000 1.103 164 L HN -0.005 nan 8.230 nan 0.000 0.468 165 I N 0.285 120.863 120.570 0.013 0.000 2.179 165 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 165 I C 2.048 178.173 176.117 0.013 0.000 1.088 165 I CA 1.272 62.575 61.300 0.005 0.000 1.357 165 I CB -0.123 37.859 38.000 -0.030 0.000 1.051 165 I HN 0.269 nan 8.210 nan 0.000 0.409 166 D N 0.914 121.319 120.400 0.008 0.000 2.116 166 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 166 D C 1.784 178.110 176.300 0.043 0.000 0.998 166 D CA 1.427 55.438 54.000 0.018 0.000 0.836 166 D CB -0.456 40.350 40.800 0.010 0.000 0.951 166 D HN 0.292 nan 8.370 nan 0.000 0.449 167 D N -0.083 120.344 120.400 0.046 0.000 2.117 167 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 167 D C 2.310 178.668 176.300 0.096 0.000 0.987 167 D CA 0.400 54.436 54.000 0.060 0.000 0.829 167 D CB -0.263 40.569 40.800 0.052 0.000 0.961 167 D HN 0.065 nan 8.370 nan 0.000 0.460 168 V N 1.410 121.395 119.914 0.119 0.000 2.295 168 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 168 V C 2.549 178.789 176.094 0.244 0.000 1.049 168 V CA 1.794 64.216 62.300 0.204 0.000 1.024 168 V CB -0.874 31.070 31.823 0.201 0.000 0.648 168 V HN 0.180 nan 8.190 nan 0.000 0.447 169 A N 0.294 123.236 122.820 0.204 0.000 1.873 169 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 169 A C 2.428 180.103 177.584 0.153 0.000 1.193 169 A CA 2.495 54.697 52.037 0.277 0.000 0.629 169 A CB -1.028 18.085 19.000 0.188 0.000 0.826 169 A HN 0.641 nan 8.150 nan 0.000 0.447 170 A N -0.742 122.133 122.820 0.091 0.000 2.076 170 A HA -0.203 4.116 4.320 -0.000 0.000 0.220 170 A C 1.770 179.355 177.584 0.003 0.000 1.160 170 A CA 2.260 54.320 52.037 0.038 0.000 0.653 170 A CB -0.601 18.420 19.000 0.036 0.000 0.801 170 A HN 0.605 nan 8.150 nan 0.000 0.455 171 D N -0.596 119.824 120.400 0.033 0.000 2.305 171 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 171 D C 1.203 177.410 176.300 -0.155 0.000 0.974 171 D CA 0.810 54.836 54.000 0.044 0.000 0.871 171 D CB -0.012 40.904 40.800 0.194 0.000 0.947 171 D HN 0.456 nan 8.370 nan 0.000 0.516 172 S N -0.524 114.929 115.700 -0.411 0.000 2.617 172 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 172 S C -1.778 172.320 174.600 -0.837 0.000 1.292 172 S CA -1.038 56.425 58.200 -1.229 0.000 1.010 172 S CB 1.486 64.168 63.200 -0.863 0.000 0.944 172 S HN -0.135 nan 8.310 nan 0.000 0.536 173 P HA -0.001 nan 4.420 nan 0.000 0.228 173 P C 0.293 177.177 177.300 -0.694 0.000 1.151 173 P CA 1.096 63.742 63.100 -0.756 0.000 0.770 173 P CB -0.193 31.038 31.700 -0.782 0.000 0.786 174 H N -1.709 116.983 119.070 -0.630 0.000 2.535 174 H HA 0.273 4.829 4.556 -0.000 0.000 0.273 174 H C 1.518 176.693 175.328 -0.255 0.000 0.983 174 H CA 0.735 56.470 56.048 -0.522 0.000 1.238 174 H CB -0.665 28.460 29.762 -1.062 0.000 1.412 174 H HN 0.097 nan 8.280 nan 0.000 0.562 175 G N 0.547 109.271 108.800 -0.126 0.000 2.750 175 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.228 175 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.228 175 G C -1.631 173.315 174.900 0.076 0.000 1.367 175 G CA -0.343 44.734 45.100 -0.038 0.000 0.871 175 G HN 0.170 nan 8.290 nan 0.000 0.560 176 P HA -0.098 nan 4.420 nan 0.000 0.218 176 P C 1.523 178.871 177.300 0.080 0.000 1.154 176 P CA 1.945 65.081 63.100 0.061 0.000 0.872 176 P CB 0.021 31.738 31.700 0.029 0.000 0.790 177 E N -1.994 118.256 120.200 0.085 0.000 2.472 177 E HA -0.110 4.240 4.350 -0.000 0.000 0.200 177 E C 1.435 178.111 176.600 0.128 0.000 1.046 177 E CA 0.482 56.930 56.400 0.080 0.000 0.871 177 E CB -0.675 29.061 29.700 0.061 0.000 0.806 177 E HN 0.380 nan 8.360 nan 0.000 0.533 178 F N 0.874 120.813 119.950 -0.019 0.000 2.789 178 F HA 0.262 4.789 4.527 -0.000 0.000 0.300 178 F C 1.885 177.659 175.800 -0.043 0.000 1.132 178 F CA 0.190 58.166 58.000 -0.040 0.000 1.404 178 F CB 0.094 39.071 39.000 -0.039 0.000 1.114 178 F HN -0.063 nan 8.300 nan 0.000 0.584 179 A N 0.257 123.025 122.820 -0.086 0.000 1.883 179 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 179 A C 2.033 179.485 177.584 -0.219 0.000 1.186 179 A CA 2.127 54.068 52.037 -0.159 0.000 0.624 179 A CB -0.914 18.055 19.000 -0.052 0.000 0.822 179 A HN 0.356 nan 8.150 nan 0.000 0.444 180 D N -1.221 119.087 120.400 -0.154 0.000 2.144 180 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 180 D C 2.274 178.460 176.300 -0.191 0.000 0.984 180 D CA 1.556 55.473 54.000 -0.138 0.000 0.834 180 D CB -0.374 40.378 40.800 -0.080 0.000 0.955 180 D HN 0.508 nan 8.370 nan 0.000 0.465 181 Q N 0.029 119.669 119.800 -0.266 0.000 2.123 181 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 181 Q C 2.257 177.995 176.000 -0.435 0.000 0.966 181 Q CA 0.643 56.267 55.803 -0.299 0.000 0.845 181 Q CB -0.756 27.836 28.738 -0.243 0.000 0.907 181 Q HN 0.402 nan 8.270 nan 0.000 0.439 182 L N 0.879 121.664 121.223 -0.731 0.000 2.046 182 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 182 L C 2.690 179.396 176.870 -0.274 0.000 1.077 182 L CA 2.513 57.014 54.840 -0.564 0.000 0.747 182 L CB -0.726 40.971 42.059 -0.603 0.000 0.896 182 L HN 0.341 nan 8.230 nan 0.000 0.432 183 R N -0.580 119.784 120.500 -0.226 0.000 2.081 183 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 183 R C 2.183 178.412 176.300 -0.118 0.000 1.131 183 R CA 1.797 57.814 56.100 -0.138 0.000 0.960 183 R CB -0.138 30.095 30.300 -0.111 0.000 0.856 183 R HN 0.523 nan 8.270 nan 0.000 0.436 184 E N 0.063 120.185 120.200 -0.129 0.000 2.058 184 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 184 E C 1.954 178.496 176.600 -0.097 0.000 0.997 184 E CA 1.575 57.915 56.400 -0.100 0.000 0.801 184 E CB 0.042 29.686 29.700 -0.093 0.000 0.746 184 E HN 0.304 nan 8.360 nan 0.000 0.450 185 K N 0.383 120.715 120.400 -0.113 0.000 2.097 185 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 185 K C 2.181 178.727 176.600 -0.089 0.000 1.049 185 K CA 1.105 57.337 56.287 -0.093 0.000 0.933 185 K CB -0.087 32.360 32.500 -0.087 0.000 0.717 185 K HN -0.013 nan 8.250 nan 0.000 0.442 186 V N 1.801 121.660 119.914 -0.092 0.000 2.343 186 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 186 V C 2.200 178.247 176.094 -0.078 0.000 1.051 186 V CA 1.674 63.927 62.300 -0.078 0.000 1.036 186 V CB -0.358 31.424 31.823 -0.069 0.000 0.654 186 V HN 0.274 nan 8.190 nan 0.000 0.451 187 E N 0.014 120.167 120.200 -0.077 0.000 2.077 187 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 187 E C 2.005 178.555 176.600 -0.084 0.000 0.989 187 E CA 1.234 57.591 56.400 -0.072 0.000 0.800 187 E CB -0.529 29.133 29.700 -0.063 0.000 0.746 187 E HN 0.580 nan 8.360 nan 0.000 0.452 188 D N 0.077 120.422 120.400 -0.091 0.000 2.133 188 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 188 D C 1.928 178.136 176.300 -0.154 0.000 1.001 188 D CA 1.681 55.614 54.000 -0.110 0.000 0.844 188 D CB -0.706 40.032 40.800 -0.102 0.000 0.944 188 D HN 0.343 nan 8.370 nan 0.000 0.447 189 G N 0.288 108.997 108.800 -0.151 0.000 2.418 189 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.217 189 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.217 189 G C 1.661 176.462 174.900 -0.165 0.000 1.158 189 G CA 0.799 45.787 45.100 -0.186 0.000 0.771 189 G HN 0.240 nan 8.290 nan 0.000 0.545 190 R N 0.192 120.626 120.500 -0.110 0.000 2.091 190 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 190 R C 2.780 179.029 176.300 -0.085 0.000 1.136 190 R CA 1.788 57.842 56.100 -0.078 0.000 0.959 190 R CB -0.188 30.079 30.300 -0.054 0.000 0.856 190 R HN 0.375 nan 8.270 nan 0.000 0.437 191 E N -0.093 120.047 120.200 -0.101 0.000 2.017 191 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 191 E C 2.039 178.563 176.600 -0.127 0.000 0.997 191 E CA 1.348 57.691 56.400 -0.095 0.000 0.804 191 E CB -0.344 29.302 29.700 -0.092 0.000 0.757 191 E HN 0.440 nan 8.360 nan 0.000 0.448 192 R N -1.109 119.259 120.500 -0.221 0.000 2.153 192 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 192 R C 1.720 177.803 176.300 -0.361 0.000 1.072 192 R CA 0.857 56.746 56.100 -0.352 0.000 0.990 192 R CB 0.094 30.026 30.300 -0.614 0.000 0.889 192 R HN 0.478 nan 8.270 nan 0.000 0.452 193 G N -0.748 107.883 108.800 -0.282 0.000 2.157 193 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.239 193 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.239 193 G C -0.321 174.434 174.900 -0.242 0.000 0.982 193 G CA 0.540 45.559 45.100 -0.135 0.000 0.650 193 G HN 0.483 nan 8.290 nan 0.000 0.527 194 Y N -2.994 117.057 120.300 -0.414 0.000 2.713 194 Y HA 0.786 5.336 4.550 -0.000 0.000 0.335 194 Y C -0.855 174.834 175.900 -0.352 0.000 1.222 194 Y CA -1.750 55.951 58.100 -0.665 0.000 1.061 194 Y CB 0.539 38.117 38.460 -1.469 0.000 1.314 194 Y HN 0.090 nan 8.280 nan 0.000 0.453 195 Q N 1.882 121.656 119.800 -0.044 0.000 2.337 195 Q HA 0.596 4.936 4.340 -0.000 0.000 0.266 195 Q C -1.856 174.214 176.000 0.117 0.000 1.023 195 Q CA -0.882 54.914 55.803 -0.011 0.000 0.829 195 Q CB 2.990 31.693 28.738 -0.059 0.000 1.306 195 Q HN 0.811 nan 8.270 nan 0.000 0.449 196 L N 2.632 123.921 121.223 0.110 0.000 2.404 196 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 196 L C -1.656 175.139 176.870 -0.125 0.000 0.980 196 L CA -0.566 54.302 54.840 0.047 0.000 0.836 196 L CB 1.857 44.025 42.059 0.181 0.000 1.238 196 L HN 0.349 nan 8.230 nan 0.000 0.408 197 V N 4.452 124.201 119.914 -0.277 0.000 2.709 197 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 197 V C -0.976 174.842 176.094 -0.460 0.000 1.062 197 V CA -0.649 61.487 62.300 -0.273 0.000 0.901 197 V CB 2.110 33.850 31.823 -0.138 0.000 1.003 197 V HN 0.679 nan 8.190 nan 0.000 0.425 198 H N 2.678 121.733 119.070 -0.025 0.000 2.589 198 H HA 0.429 4.985 4.556 -0.000 0.000 0.335 198 H C 0.993 176.309 175.328 -0.021 0.000 1.019 198 H CA 0.273 56.297 56.048 -0.041 0.000 1.213 198 H CB 1.741 31.500 29.762 -0.004 0.000 1.472 198 H HN 1.009 nan 8.280 nan 0.000 0.508 199 G N 3.030 111.869 108.800 0.064 0.000 2.225 199 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 199 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 199 G C 0.908 175.844 174.900 0.060 0.000 1.024 199 G CA 0.870 46.002 45.100 0.054 0.000 0.784 199 G HN 0.668 nan 8.290 nan 0.000 0.507 200 E N -1.028 119.201 120.200 0.048 0.000 2.102 200 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 200 E C 2.561 179.216 176.600 0.091 0.000 0.971 200 E CA 0.380 56.834 56.400 0.090 0.000 0.821 200 E CB 0.096 29.841 29.700 0.075 0.000 0.777 200 E HN 0.513 nan 8.360 nan 0.000 0.460 201 R N 0.153 120.660 120.500 0.010 0.000 2.075 201 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 201 R C 0.237 176.538 176.300 0.002 0.000 1.114 201 R CA 0.956 57.033 56.100 -0.038 0.000 0.972 201 R CB 0.436 30.673 30.300 -0.106 0.000 0.869 201 R HN 0.005 nan 8.270 nan 0.000 0.437 202 E N -0.329 119.876 120.200 0.009 0.000 2.451 202 E HA 0.058 4.407 4.350 -0.000 0.000 0.295 202 E C -1.725 174.887 176.600 0.019 0.000 0.966 202 E CA -0.586 55.825 56.400 0.019 0.000 0.808 202 E CB 0.906 30.604 29.700 -0.003 0.000 1.242 202 E HN -0.032 nan 8.360 nan 0.000 0.412 203 L N 4.088 125.330 121.223 0.030 0.000 2.578 203 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 203 L C 1.333 178.217 176.870 0.023 0.000 1.227 203 L CA 2.560 57.418 54.840 0.030 0.000 0.900 203 L CB 0.441 42.518 42.059 0.031 0.000 1.144 203 L HN 0.908 nan 8.230 nan 0.000 0.496 204 G N 2.142 110.958 108.800 0.027 0.000 2.179 204 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.260 204 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.260 204 G C 0.166 175.076 174.900 0.018 0.000 0.977 204 G CA 0.342 45.459 45.100 0.028 0.000 0.641 204 G HN 1.175 nan 8.290 nan 0.000 0.533 205 S N -0.795 114.900 115.700 -0.008 0.000 2.503 205 S HA 0.873 5.343 4.470 -0.000 0.000 0.301 205 S C -0.287 174.235 174.600 -0.131 0.000 1.087 205 S CA 0.380 58.541 58.200 -0.064 0.000 1.042 205 S CB 2.700 65.859 63.200 -0.068 0.000 1.043 205 S HN 0.759 nan 8.310 nan 0.000 0.489 206 S N 0.698 116.204 115.700 -0.323 0.000 2.599 206 S HA 0.951 5.421 4.470 -0.000 0.000 0.294 206 S C -0.191 173.948 174.600 -0.769 0.000 1.094 206 S CA -0.671 57.196 58.200 -0.555 0.000 0.931 206 S CB 1.791 64.565 63.200 -0.710 0.000 1.093 206 S HN 1.253 nan 8.310 nan 0.000 0.488 207 G N 0.429 108.882 108.800 -0.579 0.000 2.659 207 G HA2 0.650 4.610 3.960 -0.000 0.000 0.296 207 G HA3 0.650 4.610 3.960 -0.000 0.000 0.296 207 G C -2.196 172.646 174.900 -0.096 0.000 1.369 207 G CA -0.495 44.420 45.100 -0.308 0.000 0.937 207 G HN 0.551 nan 8.290 nan 0.000 0.485 208 L N 1.062 122.375 121.223 0.150 0.000 2.406 208 L HA 0.852 5.192 4.340 -0.000 0.000 0.272 208 L C -0.513 176.470 176.870 0.189 0.000 0.980 208 L CA -0.581 54.386 54.840 0.211 0.000 0.831 208 L CB 2.060 44.350 42.059 0.386 0.000 1.253 208 L HN 0.528 nan 8.230 nan 0.000 0.406 209 S N 4.175 119.945 115.700 0.116 0.000 2.538 209 S HA 0.807 5.277 4.470 -0.000 0.000 0.288 209 S C -1.399 173.243 174.600 0.070 0.000 1.108 209 S CA -0.294 57.986 58.200 0.134 0.000 0.971 209 S CB 0.661 63.883 63.200 0.036 0.000 1.041 209 S HN 0.408 nan 8.310 nan 0.000 0.483 210 F N 4.281 124.287 119.950 0.092 0.000 2.532 210 F HA 0.567 5.094 4.527 -0.000 0.000 0.321 210 F C -2.043 173.800 175.800 0.073 0.000 1.089 210 F CA -1.903 56.158 58.000 0.102 0.000 0.926 210 F CB 2.195 41.242 39.000 0.079 0.000 1.168 210 F HN 0.350 nan 8.300 nan 0.000 0.459 211 P HA 0.223 nan 4.420 nan 0.000 0.275 211 P C -1.097 176.296 177.300 0.155 0.000 1.227 211 P CA -0.022 63.166 63.100 0.147 0.000 0.781 211 P CB 1.102 32.862 31.700 0.101 0.000 0.906 212 L N 3.255 124.549 121.223 0.117 0.000 2.307 212 L HA 0.530 4.869 4.340 -0.000 0.000 0.284 212 L C 0.520 177.434 176.870 0.074 0.000 1.023 212 L CA -1.097 53.797 54.840 0.091 0.000 0.810 212 L CB 1.792 43.901 42.059 0.083 0.000 1.231 212 L HN 0.219 nan 8.230 nan 0.000 0.423 213 V N -1.417 118.533 119.914 0.059 0.000 2.715 213 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 213 V C -0.529 175.580 176.094 0.025 0.000 1.054 213 V CA -0.908 61.420 62.300 0.048 0.000 0.928 213 V CB 1.798 33.650 31.823 0.048 0.000 1.007 213 V HN 0.770 nan 8.190 nan 0.000 0.437 214 D N 2.567 122.978 120.400 0.020 0.000 2.447 214 D HA 0.182 4.822 4.640 -0.000 0.000 0.265 214 D C 1.477 177.721 176.300 -0.093 0.000 1.250 214 D CA 0.214 54.197 54.000 -0.029 0.000 1.046 214 D CB 0.526 41.320 40.800 -0.010 0.000 1.095 214 D HN 0.753 nan 8.370 nan 0.000 0.555 215 S N -1.463 114.105 115.700 -0.221 0.000 2.440 215 S HA -0.233 4.236 4.470 -0.000 0.000 0.238 215 S C 1.319 175.754 174.600 -0.274 0.000 1.010 215 S CA 0.840 58.877 58.200 -0.271 0.000 0.972 215 S CB -0.797 62.200 63.200 -0.339 0.000 0.774 215 S HN 0.555 nan 8.310 nan 0.000 0.501 216 H N 0.977 120.056 119.070 0.015 0.000 2.539 216 H HA 0.328 4.884 4.556 -0.000 0.000 0.267 216 H C 1.851 177.189 175.328 0.017 0.000 0.982 216 H CA 0.371 56.428 56.048 0.014 0.000 1.146 216 H CB -0.296 29.474 29.762 0.013 0.000 1.382 216 H HN 0.615 nan 8.280 nan 0.000 0.577 217 G N 1.430 110.279 108.800 0.081 0.000 2.141 217 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 217 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 217 G C 0.243 175.187 174.900 0.073 0.000 0.982 217 G CA 0.405 45.544 45.100 0.065 0.000 0.662 217 G HN 0.380 nan 8.290 nan 0.000 0.527 218 T N 0.915 115.526 114.554 0.095 0.000 2.884 218 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 218 T C 0.810 175.552 174.700 0.070 0.000 0.998 218 T CA -0.206 61.944 62.100 0.084 0.000 1.124 218 T CB 2.169 71.100 68.868 0.105 0.000 0.931 218 T HN 0.433 nan 8.240 nan 0.000 0.531 219 V N 5.129 125.079 119.914 0.060 0.000 2.446 219 V HA 0.050 4.170 4.120 -0.000 0.000 0.276 219 V C 1.434 177.569 176.094 0.068 0.000 1.030 219 V CA 0.103 62.440 62.300 0.061 0.000 1.033 219 V CB 0.480 32.333 31.823 0.050 0.000 0.993 219 V HN 0.900 nan 8.190 nan 0.000 0.477 220 V N 2.086 122.045 119.914 0.076 0.000 3.565 220 V HA 0.758 4.878 4.120 -0.000 0.000 0.260 220 V C 0.637 176.793 176.094 0.102 0.000 1.231 220 V CA 0.773 63.126 62.300 0.087 0.000 1.100 220 V CB -0.059 31.813 31.823 0.082 0.000 0.807 220 V HN 0.930 nan 8.190 nan 0.000 0.454 221 A N -0.365 122.515 122.820 0.100 0.000 2.586 221 A HA 0.915 5.235 4.320 -0.000 0.000 0.290 221 A C -0.972 176.682 177.584 0.118 0.000 1.086 221 A CA -0.192 51.916 52.037 0.118 0.000 0.665 221 A CB 1.001 20.076 19.000 0.124 0.000 1.279 221 A HN 1.489 nan 8.150 nan 0.000 0.423 222 A N 0.430 123.338 122.820 0.147 0.000 2.340 222 A HA 0.627 4.946 4.320 -0.000 0.000 0.297 222 A C -0.975 176.729 177.584 0.200 0.000 1.195 222 A CA -0.412 51.715 52.037 0.150 0.000 0.769 222 A CB 0.591 19.645 19.000 0.090 0.000 1.163 222 A HN 1.742 nan 8.150 nan 0.000 0.472 223 L N 3.146 124.477 121.223 0.181 0.000 2.315 223 L HA 0.567 4.907 4.340 -0.000 0.000 0.283 223 L C -0.267 176.722 176.870 0.198 0.000 1.089 223 L CA 1.063 55.999 54.840 0.161 0.000 0.833 223 L CB 0.632 42.759 42.059 0.113 0.000 1.170 223 L HN 0.627 nan 8.230 nan 0.000 0.442 224 T N 6.080 120.748 114.554 0.190 0.000 2.879 224 T HA 0.489 4.838 4.350 -0.000 0.000 0.290 224 T C -0.346 174.447 174.700 0.156 0.000 0.993 224 T CA -0.543 61.680 62.100 0.205 0.000 0.975 224 T CB 1.108 70.152 68.868 0.294 0.000 0.981 224 T HN 0.379 nan 8.240 nan 0.000 0.439 225 L N 2.482 123.806 121.223 0.167 0.000 2.326 225 L HA 0.739 5.079 4.340 -0.000 0.000 0.278 225 L C 0.839 177.857 176.870 0.247 0.000 1.092 225 L CA -0.522 54.423 54.840 0.175 0.000 0.810 225 L CB 0.870 43.021 42.059 0.153 0.000 1.153 225 L HN 0.800 nan 8.230 nan 0.000 0.439 226 G N 0.962 109.878 108.800 0.194 0.000 2.591 226 G HA2 0.772 4.732 3.960 -0.000 0.000 0.306 226 G HA3 0.772 4.732 3.960 -0.000 0.000 0.306 226 G C -0.734 174.259 174.900 0.156 0.000 1.334 226 G CA -0.255 44.900 45.100 0.091 0.000 0.981 226 G HN 0.891 nan 8.290 nan 0.000 0.491 227 G N 0.756 109.600 108.800 0.072 0.000 2.321 227 G HA2 0.657 4.617 3.960 -0.000 0.000 0.296 227 G HA3 0.657 4.617 3.960 -0.000 0.000 0.296 227 G C -3.375 171.603 174.900 0.131 0.000 1.287 227 G CA -0.674 44.558 45.100 0.220 0.000 0.846 227 G HN 0.583 nan 8.290 nan 0.000 0.508 228 P HA 0.219 nan 4.420 nan 0.000 0.276 228 P C 0.921 178.364 177.300 0.239 0.000 1.230 228 P CA 0.184 63.379 63.100 0.159 0.000 0.776 228 P CB 1.204 32.993 31.700 0.148 0.000 0.888 229 T N 2.777 117.413 114.554 0.138 0.000 2.737 229 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 229 T C 2.037 176.870 174.700 0.223 0.000 1.040 229 T CA 2.201 64.411 62.100 0.184 0.000 1.142 229 T CB -0.878 68.055 68.868 0.108 0.000 0.861 229 T HN 0.667 nan 8.240 nan 0.000 0.456 230 G N 0.912 109.807 108.800 0.158 0.000 2.501 230 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 230 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 230 G C 1.568 176.553 174.900 0.143 0.000 1.114 230 G CA 0.258 45.429 45.100 0.119 0.000 0.757 230 G HN 0.451 nan 8.290 nan 0.000 0.559 231 R N -1.079 119.569 120.500 0.248 0.000 2.362 231 R HA 0.200 4.540 4.340 -0.000 0.000 0.227 231 R C -0.013 176.361 176.300 0.123 0.000 0.905 231 R CA -0.250 55.964 56.100 0.189 0.000 1.067 231 R CB 0.264 30.699 30.300 0.224 0.000 1.078 231 R HN 0.301 nan 8.270 nan 0.000 0.516 232 F N 1.722 121.732 119.950 0.099 0.000 2.899 232 F HA 0.122 4.649 4.527 -0.000 0.000 0.308 232 F C 0.861 176.696 175.800 0.057 0.000 1.221 232 F CA -0.509 57.550 58.000 0.099 0.000 1.265 232 F CB 0.137 39.313 39.000 0.293 0.000 1.253 232 F HN -0.145 nan 8.300 nan 0.000 0.534 233 T N -3.659 110.925 114.554 0.051 0.000 2.847 233 T HA 0.176 4.526 4.350 -0.000 0.000 0.279 233 T C 1.284 175.969 174.700 -0.026 0.000 0.984 233 T CA -0.637 61.464 62.100 0.002 0.000 0.988 233 T CB 1.129 69.982 68.868 -0.025 0.000 1.040 233 T HN 0.542 nan 8.240 nan 0.000 0.528 234 E N -0.376 119.816 120.200 -0.014 0.000 2.418 234 E HA -0.024 4.325 4.350 -0.000 0.000 0.197 234 E C 1.734 178.315 176.600 -0.032 0.000 1.026 234 E CA 1.052 57.450 56.400 -0.004 0.000 0.862 234 E CB -0.790 28.920 29.700 0.017 0.000 0.799 234 E HN 0.865 nan 8.360 nan 0.000 0.518 235 D N 1.859 122.227 120.400 -0.053 0.000 2.277 235 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 235 D C 2.031 178.264 176.300 -0.111 0.000 0.962 235 D CA 0.773 54.734 54.000 -0.065 0.000 0.865 235 D CB -0.357 40.408 40.800 -0.057 0.000 0.939 235 D HN 0.163 nan 8.370 nan 0.000 0.510 236 R N -0.752 119.632 120.500 -0.194 0.000 2.250 236 R HA 0.080 4.420 4.340 -0.000 0.000 0.194 236 R C 2.797 178.763 176.300 -0.557 0.000 0.927 236 R CA 1.076 56.947 56.100 -0.382 0.000 1.052 236 R CB 0.326 30.305 30.300 -0.535 0.000 1.055 236 R HN 0.479 nan 8.270 nan 0.000 0.537 237 T N -0.665 113.667 114.554 -0.371 0.000 2.867 237 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 237 T C -1.121 173.532 174.700 -0.077 0.000 1.057 237 T CA 0.507 62.460 62.100 -0.245 0.000 1.136 237 T CB -0.969 67.888 68.868 -0.019 0.000 0.874 237 T HN 0.006 nan 8.240 nan 0.000 0.466 238 P HA -0.163 nan 4.420 nan 0.000 0.216 238 P C 1.516 178.854 177.300 0.064 0.000 1.153 238 P CA 1.324 64.440 63.100 0.026 0.000 0.858 238 P CB -0.278 31.442 31.700 0.034 0.000 0.789 239 H N -1.796 117.255 119.070 -0.032 0.000 2.357 239 H HA -0.149 4.406 4.556 -0.000 0.000 0.301 239 H C 1.777 177.175 175.328 0.116 0.000 1.082 239 H CA 1.227 57.288 56.048 0.022 0.000 1.342 239 H CB -0.281 29.492 29.762 0.018 0.000 1.389 239 H HN 0.046 nan 8.280 nan 0.000 0.511 240 Y N 0.945 121.148 120.300 -0.161 0.000 2.151 240 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 240 Y C 2.857 178.639 175.900 -0.196 0.000 1.166 240 Y CA 0.866 58.826 58.100 -0.232 0.000 1.163 240 Y CB -0.853 37.474 38.460 -0.222 0.000 0.974 240 Y HN 0.230 nan 8.280 nan 0.000 0.511 241 I N -0.614 119.977 120.570 0.035 0.000 2.202 241 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 241 I C 2.624 178.691 176.117 -0.083 0.000 1.091 241 I CA 1.704 62.995 61.300 -0.014 0.000 1.368 241 I CB -0.522 37.416 38.000 -0.103 0.000 1.058 241 I HN 0.078 nan 8.210 nan 0.000 0.410 242 E N 0.016 120.171 120.200 -0.076 0.000 2.058 242 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 242 E C 2.239 178.724 176.600 -0.191 0.000 0.997 242 E CA 1.858 58.202 56.400 -0.093 0.000 0.801 242 E CB -0.667 29.013 29.700 -0.033 0.000 0.746 242 E HN 0.646 nan 8.360 nan 0.000 0.450 243 C N 0.132 119.272 119.300 -0.266 0.000 2.432 243 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 243 C C 2.961 177.768 174.990 -0.305 0.000 1.249 243 C CA 1.558 60.403 59.018 -0.288 0.000 1.725 243 C CB -1.333 26.181 27.740 -0.377 0.000 2.028 243 C HN 0.641 nan 8.230 nan 0.000 0.477 244 T N 0.155 114.491 114.554 -0.364 0.000 2.821 244 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 244 T C 1.979 176.136 174.700 -0.904 0.000 1.046 244 T CA 1.237 63.042 62.100 -0.491 0.000 1.139 244 T CB -0.296 68.384 68.868 -0.313 0.000 0.871 244 T HN 0.555 nan 8.240 nan 0.000 0.454 245 R N 1.011 120.855 120.500 -1.094 0.000 2.073 245 R HA -0.035 4.304 4.340 -0.000 0.000 0.234 245 R C 2.678 178.726 176.300 -0.420 0.000 1.134 245 R CA 1.409 56.919 56.100 -0.984 0.000 0.952 245 R CB -0.520 29.523 30.300 -0.428 0.000 0.850 245 R HN 0.364 nan 8.270 nan 0.000 0.433 246 A N 0.996 123.646 122.820 -0.284 0.000 1.873 246 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 246 A C 2.411 179.899 177.584 -0.159 0.000 1.193 246 A CA 2.074 54.011 52.037 -0.168 0.000 0.629 246 A CB -1.044 17.878 19.000 -0.129 0.000 0.826 246 A HN 0.570 nan 8.150 nan 0.000 0.447 247 A N -0.319 122.385 122.820 -0.194 0.000 1.883 247 A HA 0.076 4.395 4.320 -0.000 0.000 0.217 247 A C 2.532 180.045 177.584 -0.118 0.000 1.186 247 A CA 2.527 54.477 52.037 -0.144 0.000 0.624 247 A CB -1.111 17.800 19.000 -0.149 0.000 0.822 247 A HN 1.203 nan 8.150 nan 0.000 0.444 248 A N -0.548 122.174 122.820 -0.163 0.000 1.930 248 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 248 A C 1.928 179.493 177.584 -0.032 0.000 1.175 248 A CA 1.645 53.638 52.037 -0.073 0.000 0.627 248 A CB -0.482 18.488 19.000 -0.051 0.000 0.815 248 A HN 0.651 nan 8.150 nan 0.000 0.443 249 E N -0.359 119.808 120.200 -0.054 0.000 2.072 249 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 249 E C 2.016 178.603 176.600 -0.022 0.000 0.985 249 E CA 1.346 57.733 56.400 -0.022 0.000 0.801 249 E CB -0.140 29.543 29.700 -0.027 0.000 0.750 249 E HN 0.739 nan 8.360 nan 0.000 0.452 250 E N 0.485 120.662 120.200 -0.038 0.000 2.072 250 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 250 E C 2.084 178.671 176.600 -0.021 0.000 0.985 250 E CA 0.781 57.163 56.400 -0.031 0.000 0.801 250 E CB -0.012 29.664 29.700 -0.040 0.000 0.750 250 E HN 0.248 nan 8.360 nan 0.000 0.452 251 I N 0.713 121.271 120.570 -0.021 0.000 2.252 251 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 251 I C 2.303 178.421 176.117 0.001 0.000 1.102 251 I CA 0.747 62.042 61.300 -0.008 0.000 1.385 251 I CB -0.098 37.900 38.000 -0.003 0.000 1.064 251 I HN -0.005 nan 8.210 nan 0.000 0.414 252 S N 0.745 116.448 115.700 0.005 0.000 2.382 252 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 252 S C 2.250 176.849 174.600 -0.002 0.000 1.027 252 S CA 1.325 59.531 58.200 0.009 0.000 0.991 252 S CB -0.360 62.852 63.200 0.020 0.000 0.823 252 S HN 0.546 nan 8.310 nan 0.000 0.469 253 A N 1.603 124.419 122.820 -0.006 0.000 1.877 253 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 253 A C 2.054 179.630 177.584 -0.013 0.000 1.186 253 A CA 1.255 53.286 52.037 -0.010 0.000 0.620 253 A CB -0.741 18.253 19.000 -0.011 0.000 0.822 253 A HN 0.490 nan 8.150 nan 0.000 0.443 254 I N -0.732 119.831 120.570 -0.011 0.000 2.361 254 I HA -0.000 4.169 4.170 -0.000 0.000 0.251 254 I C 1.375 177.485 176.117 -0.011 0.000 1.133 254 I CA 0.858 62.152 61.300 -0.011 0.000 1.413 254 I CB -0.896 37.098 38.000 -0.009 0.000 1.073 254 I HN 0.557 nan 8.210 nan 0.000 0.424 255 G N 1.209 110.003 108.800 -0.009 0.000 2.716 255 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 255 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 255 G C -0.690 174.208 174.900 -0.002 0.000 1.337 255 G CA -0.861 44.233 45.100 -0.010 0.000 0.829 255 G HN 0.183 nan 8.290 nan 0.000 0.599 256 L N 3.354 124.580 121.223 0.004 0.000 2.506 256 L HA 0.312 4.651 4.340 -0.000 0.000 0.247 256 L C -0.738 176.130 176.870 -0.004 0.000 1.141 256 L CA -1.752 53.094 54.840 0.010 0.000 0.973 256 L CB 1.500 43.581 42.059 0.035 0.000 1.319 256 L HN 0.476 nan 8.230 nan 0.000 0.455 257 P HA -0.207 nan 4.420 nan 0.000 0.216 257 P C 1.546 178.816 177.300 -0.049 0.000 1.154 257 P CA 1.433 64.514 63.100 -0.030 0.000 0.865 257 P CB 0.217 31.898 31.700 -0.033 0.000 0.789 258 G N -0.819 107.940 108.800 -0.069 0.000 2.586 258 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 258 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 258 G C 0.731 175.537 174.900 -0.156 0.000 1.128 258 G CA 0.285 45.302 45.100 -0.140 0.000 0.774 258 G HN 0.242 nan 8.290 nan 0.000 0.543 259 L N -0.965 120.227 121.223 -0.052 0.000 2.313 259 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 259 L C -0.721 176.166 176.870 0.028 0.000 1.010 259 L CA -1.048 53.798 54.840 0.011 0.000 0.814 259 L CB 2.014 44.130 42.059 0.094 0.000 1.304 259 L HN -0.138 nan 8.230 nan 0.000 0.441 260 D N 0.000 120.439 120.400 0.065 0.000 6.856 260 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 260 D CA 0.000 54.044 54.000 0.073 0.000 0.868 260 D CB 0.000 40.835 40.800 0.059 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683