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 1e19_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKRVVIALGG NALQQRGQKG SYEEMMDNVR KTARQIAEII ARGYEVVITH DATA SEQUENCE GNGPQVGSLL LHMDAGQATY GIPAQPMDVA GAMSQGWIGY MIQQALKNEL DATA SEQUENCE RKRGMEKKVV TIITQTIVDK NDPAFQNPTK PVGPFYDEET AKRLAREKGW DATA SEQUENCE IVKEDSGRGW RRVVPSPDPK GHVEAETIKK LVERGVIVIA SGGGGVPVIL DATA SEQUENCE EDGEIKGVEA VIDKDLAGEK LAEEVNADIF MILTDVNGAA LYYGTEKEQW DATA SEQUENCE LREVKVEELR KYYEEGHFKA GSMGPKVLAA IRFIEWGGER AIIAHLEKAV DATA SEQUENCE EALEGKTGTQ VLP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.868 174.900 -0.053 0.000 0.946 2 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 3 K N 0.336 120.694 120.400 -0.070 0.000 2.382 3 K HA 0.210 4.529 4.320 -0.001 0.000 0.275 3 K C 0.435 177.159 176.600 0.207 0.000 1.009 3 K CA -0.326 56.027 56.287 0.110 0.000 0.970 3 K CB 1.304 33.931 32.500 0.210 0.000 0.934 3 K HN 0.632 nan 8.250 nan 0.000 0.479 4 R N 1.586 122.196 120.500 0.184 0.000 2.229 4 R HA 0.320 4.659 4.340 -0.001 0.000 0.328 4 R C -1.059 175.344 176.300 0.173 0.000 1.009 4 R CA -0.430 55.769 56.100 0.166 0.000 0.864 4 R CB 0.940 31.321 30.300 0.135 0.000 1.085 4 R HN 0.334 nan 8.270 nan 0.000 0.453 5 V N 5.982 125.971 119.914 0.125 0.000 2.588 5 V HA 0.414 4.533 4.120 -0.001 0.000 0.304 5 V C -1.001 175.095 176.094 0.003 0.000 1.042 5 V CA -0.684 61.645 62.300 0.049 0.000 0.877 5 V CB 2.134 33.942 31.823 -0.025 0.000 0.996 5 V HN 0.574 nan 8.190 nan 0.000 0.425 6 V N 8.232 128.138 119.914 -0.013 0.000 2.432 6 V HA 0.467 4.586 4.120 -0.001 0.000 0.275 6 V C 0.127 176.183 176.094 -0.062 0.000 1.043 6 V CA -0.243 62.055 62.300 -0.003 0.000 0.925 6 V CB 1.406 33.259 31.823 0.049 0.000 0.985 6 V HN 0.707 nan 8.190 nan 0.000 0.466 7 I N 4.646 125.165 120.570 -0.086 0.000 2.330 7 I HA 0.546 4.715 4.170 -0.001 0.000 0.289 7 I C 0.436 176.479 176.117 -0.123 0.000 1.001 7 I CA -0.366 60.846 61.300 -0.147 0.000 1.193 7 I CB 1.536 39.462 38.000 -0.123 0.000 1.345 7 I HN 0.639 nan 8.210 nan 0.000 0.461 8 A N 8.345 131.051 122.820 -0.190 0.000 2.444 8 A HA 0.619 4.939 4.320 -0.001 0.000 0.332 8 A C -0.160 177.349 177.584 -0.124 0.000 1.430 8 A CA -0.464 51.500 52.037 -0.121 0.000 0.975 8 A CB 0.105 19.042 19.000 -0.105 0.000 1.147 8 A HN 0.694 nan 8.150 nan 0.000 0.524 9 L N 2.036 123.218 121.223 -0.068 0.000 2.464 9 L HA 0.526 4.865 4.340 -0.001 0.000 0.264 9 L C 1.208 178.046 176.870 -0.054 0.000 1.199 9 L CA 0.019 54.820 54.840 -0.066 0.000 0.818 9 L CB 0.821 42.863 42.059 -0.029 0.000 1.102 9 L HN 0.727 nan 8.230 nan 0.000 0.473 10 G N -0.616 108.137 108.800 -0.078 0.000 3.251 10 G HA2 0.439 4.398 3.960 -0.001 0.000 0.248 10 G HA3 0.439 4.398 3.960 -0.001 0.000 0.248 10 G C 0.741 175.598 174.900 -0.072 0.000 1.320 10 G CA -0.031 45.027 45.100 -0.070 0.000 0.982 10 G HN 0.720 nan 8.290 nan 0.000 0.575 11 G N 0.903 109.663 108.800 -0.067 0.000 2.513 11 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 11 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 11 G C 1.466 176.320 174.900 -0.076 0.000 1.160 11 G CA 1.723 46.784 45.100 -0.065 0.000 0.767 11 G HN 0.748 nan 8.290 nan 0.000 0.571 12 N N 1.542 120.191 118.700 -0.085 0.000 2.571 12 N HA 0.206 4.945 4.740 -0.001 0.000 0.189 12 N C 1.863 177.322 175.510 -0.085 0.000 1.154 12 N CA 1.164 54.166 53.050 -0.081 0.000 0.907 12 N CB -0.452 37.977 38.487 -0.096 0.000 0.977 12 N HN 0.330 nan 8.380 nan 0.000 0.449 13 A N 0.208 122.970 122.820 -0.098 0.000 2.066 13 A HA 0.144 4.463 4.320 -0.001 0.000 0.218 13 A C 2.089 179.606 177.584 -0.112 0.000 1.157 13 A CA 0.677 52.653 52.037 -0.101 0.000 0.670 13 A CB -0.230 18.706 19.000 -0.106 0.000 0.804 13 A HN 0.330 nan 8.150 nan 0.000 0.453 14 L N -2.653 118.500 121.223 -0.117 0.000 2.624 14 L HA 0.229 4.568 4.340 -0.001 0.000 0.222 14 L C 0.496 177.311 176.870 -0.092 0.000 1.046 14 L CA 0.146 54.905 54.840 -0.135 0.000 0.872 14 L CB 0.149 42.091 42.059 -0.195 0.000 1.190 14 L HN 0.255 nan 8.230 nan 0.000 0.487 15 Q N 0.101 119.858 119.800 -0.072 0.000 2.359 15 Q HA 0.427 4.766 4.340 -0.001 0.000 0.274 15 Q C -1.218 174.765 176.000 -0.029 0.000 1.074 15 Q CA -0.704 55.075 55.803 -0.040 0.000 0.810 15 Q CB 2.941 31.659 28.738 -0.033 0.000 1.342 15 Q HN -0.057 nan 8.270 nan 0.000 0.427 16 Q N 0.826 120.617 119.800 -0.014 0.000 2.195 16 Q HA 0.376 4.715 4.340 -0.001 0.000 0.250 16 Q C -0.552 175.450 176.000 0.004 0.000 0.988 16 Q CA -0.734 55.066 55.803 -0.004 0.000 0.911 16 Q CB 0.987 29.726 28.738 0.001 0.000 1.258 16 Q HN 0.457 nan 8.270 nan 0.000 0.475 17 R N -0.226 120.280 120.500 0.010 0.000 2.494 17 R HA 0.084 4.423 4.340 -0.001 0.000 0.291 17 R C 0.775 177.084 176.300 0.015 0.000 0.953 17 R CA 1.620 57.729 56.100 0.015 0.000 1.098 17 R CB -0.393 29.919 30.300 0.020 0.000 0.911 17 R HN 0.898 nan 8.270 nan 0.000 0.407 18 G N 2.511 111.321 108.800 0.016 0.000 2.268 18 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.240 18 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.240 18 G C 0.012 174.924 174.900 0.020 0.000 1.010 18 G CA 0.068 45.178 45.100 0.017 0.000 0.618 18 G HN 0.617 nan 8.290 nan 0.000 0.516 19 Q N 0.284 120.095 119.800 0.020 0.000 2.373 19 Q HA 0.439 4.778 4.340 -0.001 0.000 0.255 19 Q C 1.051 177.073 176.000 0.036 0.000 0.980 19 Q CA 0.204 56.023 55.803 0.027 0.000 0.882 19 Q CB 0.708 29.459 28.738 0.021 0.000 1.249 19 Q HN 0.443 nan 8.270 nan 0.000 0.438 20 K N 0.523 120.953 120.400 0.050 0.000 2.361 20 K HA 0.075 4.394 4.320 -0.001 0.000 0.196 20 K C 0.623 177.278 176.600 0.092 0.000 1.039 20 K CA 0.583 56.909 56.287 0.065 0.000 1.001 20 K CB 0.399 32.940 32.500 0.069 0.000 0.795 20 K HN 0.960 nan 8.250 nan 0.000 0.495 21 G N 2.344 111.201 108.800 0.094 0.000 2.226 21 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.176 21 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.176 21 G C -0.029 174.993 174.900 0.203 0.000 1.042 21 G CA 0.063 45.243 45.100 0.134 0.000 0.732 21 G HN 0.303 nan 8.290 nan 0.000 0.494 22 S N -0.945 114.854 115.700 0.165 0.000 2.584 22 S HA 0.407 4.877 4.470 -0.001 0.000 0.270 22 S C 1.224 175.972 174.600 0.247 0.000 1.346 22 S CA 0.318 58.636 58.200 0.196 0.000 1.018 22 S CB 1.198 64.484 63.200 0.145 0.000 0.899 22 S HN 1.022 nan 8.310 nan 0.000 0.542 23 Y N 1.968 122.349 120.300 0.135 0.000 2.081 23 Y HA -0.202 4.347 4.550 -0.001 0.000 0.280 23 Y C 2.126 178.082 175.900 0.094 0.000 1.163 23 Y CA 2.531 60.714 58.100 0.138 0.000 1.135 23 Y CB -0.775 37.747 38.460 0.103 0.000 0.970 23 Y HN 0.836 nan 8.280 nan 0.000 0.498 24 E N 0.201 120.478 120.200 0.127 0.000 2.110 24 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 24 E C 2.051 178.629 176.600 -0.036 0.000 0.988 24 E CA 1.708 58.103 56.400 -0.009 0.000 0.804 24 E CB -0.214 29.526 29.700 0.067 0.000 0.745 24 E HN 0.640 nan 8.360 nan 0.000 0.458 25 E N -0.054 120.154 120.200 0.014 0.000 2.047 25 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 25 E C 2.011 178.591 176.600 -0.033 0.000 0.987 25 E CA 1.117 57.517 56.400 0.000 0.000 0.799 25 E CB -0.095 29.622 29.700 0.029 0.000 0.752 25 E HN 0.262 nan 8.360 nan 0.000 0.449 26 M N -0.169 119.417 119.600 -0.023 0.000 2.200 26 M HA -0.107 4.372 4.480 -0.001 0.000 0.265 26 M C 2.214 178.436 176.300 -0.130 0.000 1.066 26 M CA 0.921 56.187 55.300 -0.057 0.000 1.127 26 M CB -0.011 32.600 32.600 0.018 0.000 1.379 26 M HN 0.155 nan 8.290 nan 0.000 0.420 27 M N -0.131 119.337 119.600 -0.220 0.000 2.159 27 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 27 M C 1.600 177.799 176.300 -0.168 0.000 1.063 27 M CA 1.710 56.846 55.300 -0.272 0.000 1.110 27 M CB -1.233 31.113 32.600 -0.424 0.000 1.374 27 M HN 0.260 nan 8.290 nan 0.000 0.411 28 D N 0.381 120.707 120.400 -0.124 0.000 2.123 28 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 28 D C 1.637 177.891 176.300 -0.076 0.000 0.976 28 D CA 1.160 55.110 54.000 -0.084 0.000 0.831 28 D CB 0.068 40.833 40.800 -0.057 0.000 0.974 28 D HN 0.220 nan 8.370 nan 0.000 0.469 29 N N -0.094 118.560 118.700 -0.077 0.000 2.188 29 N HA -0.098 4.641 4.740 -0.001 0.000 0.184 29 N C 1.899 177.356 175.510 -0.089 0.000 1.018 29 N CA 0.616 53.623 53.050 -0.071 0.000 0.858 29 N CB -0.141 38.304 38.487 -0.070 0.000 0.989 29 N HN 0.165 nan 8.380 nan 0.000 0.426 30 V N 1.596 121.442 119.914 -0.113 0.000 2.626 30 V HA -0.112 4.007 4.120 -0.001 0.000 0.252 30 V C 2.405 178.436 176.094 -0.105 0.000 1.067 30 V CA 1.167 63.393 62.300 -0.123 0.000 1.081 30 V CB -0.348 31.382 31.823 -0.155 0.000 0.686 30 V HN 0.238 nan 8.190 nan 0.000 0.468 31 R N 0.067 120.508 120.500 -0.098 0.000 2.075 31 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 31 R C 2.431 178.693 176.300 -0.063 0.000 1.126 31 R CA 1.416 57.469 56.100 -0.079 0.000 0.963 31 R CB -0.228 30.027 30.300 -0.074 0.000 0.858 31 R HN 0.466 nan 8.270 nan 0.000 0.435 32 K N -0.563 119.802 120.400 -0.059 0.000 2.097 32 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 32 K C 2.042 178.613 176.600 -0.047 0.000 1.049 32 K CA 1.746 58.005 56.287 -0.045 0.000 0.933 32 K CB -0.064 32.413 32.500 -0.038 0.000 0.717 32 K HN 0.120 nan 8.250 nan 0.000 0.442 33 T N 0.825 115.343 114.554 -0.060 0.000 2.746 33 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 33 T C 1.939 176.604 174.700 -0.059 0.000 1.039 33 T CA 1.349 63.411 62.100 -0.063 0.000 1.142 33 T CB -0.209 68.611 68.868 -0.080 0.000 0.866 33 T HN 0.320 nan 8.240 nan 0.000 0.444 34 A N 1.537 124.320 122.820 -0.062 0.000 2.015 34 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 34 A C 2.350 179.909 177.584 -0.041 0.000 1.163 34 A CA 1.134 53.139 52.037 -0.054 0.000 0.646 34 A CB -0.415 18.550 19.000 -0.059 0.000 0.806 34 A HN 0.391 nan 8.150 nan 0.000 0.448 35 R N -0.768 119.708 120.500 -0.039 0.000 2.092 35 R HA -0.097 4.242 4.340 -0.001 0.000 0.231 35 R C 2.322 178.606 176.300 -0.028 0.000 1.119 35 R CA 1.264 57.346 56.100 -0.030 0.000 0.970 35 R CB -0.205 30.078 30.300 -0.029 0.000 0.864 35 R HN 0.548 nan 8.270 nan 0.000 0.440 36 Q N 0.405 120.184 119.800 -0.034 0.000 2.050 36 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 36 Q C 2.151 178.128 176.000 -0.039 0.000 0.980 36 Q CA 1.174 56.956 55.803 -0.036 0.000 0.840 36 Q CB -0.087 28.626 28.738 -0.042 0.000 0.898 36 Q HN 0.316 nan 8.270 nan 0.000 0.424 37 I N 0.616 121.161 120.570 -0.043 0.000 2.315 37 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 37 I C 2.284 178.390 176.117 -0.019 0.000 1.117 37 I CA 1.006 62.282 61.300 -0.040 0.000 1.404 37 I CB -1.590 36.385 38.000 -0.043 0.000 1.071 37 I HN 0.007 nan 8.210 nan 0.000 0.419 38 A N 0.645 123.455 122.820 -0.016 0.000 1.972 38 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 38 A C 2.283 179.872 177.584 0.008 0.000 1.169 38 A CA 1.845 53.880 52.037 -0.003 0.000 0.635 38 A CB -0.519 18.475 19.000 -0.009 0.000 0.810 38 A HN 0.394 nan 8.150 nan 0.000 0.446 39 E N 0.364 120.565 120.200 0.002 0.000 2.106 39 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 39 E C 1.644 178.268 176.600 0.039 0.000 0.984 39 E CA 1.252 57.661 56.400 0.015 0.000 0.806 39 E CB -0.411 29.291 29.700 0.004 0.000 0.750 39 E HN 0.647 nan 8.360 nan 0.000 0.458 40 I N 0.550 121.133 120.570 0.022 0.000 2.179 40 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 40 I C 1.989 178.200 176.117 0.156 0.000 1.088 40 I CA 0.802 62.135 61.300 0.055 0.000 1.357 40 I CB -0.297 37.658 38.000 -0.075 0.000 1.051 40 I HN 0.200 nan 8.210 nan 0.000 0.409 41 I N 0.967 121.590 120.570 0.088 0.000 2.361 41 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 41 I C 2.787 178.949 176.117 0.075 0.000 1.133 41 I CA 1.403 62.757 61.300 0.090 0.000 1.413 41 I CB -1.333 36.695 38.000 0.048 0.000 1.073 41 I HN 0.195 nan 8.210 nan 0.000 0.424 42 A N 0.991 123.847 122.820 0.060 0.000 2.015 42 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 42 A C 2.299 179.911 177.584 0.047 0.000 1.163 42 A CA 0.990 53.051 52.037 0.042 0.000 0.646 42 A CB -0.507 18.511 19.000 0.030 0.000 0.806 42 A HN 0.349 nan 8.150 nan 0.000 0.448 43 R N -1.282 119.272 120.500 0.090 0.000 2.313 43 R HA 0.170 4.509 4.340 -0.001 0.000 0.199 43 R C 1.199 177.491 176.300 -0.014 0.000 0.958 43 R CA 0.518 56.669 56.100 0.085 0.000 1.047 43 R CB -0.134 30.285 30.300 0.199 0.000 0.955 43 R HN 0.679 nan 8.270 nan 0.000 0.481 44 G N -0.075 108.723 108.800 -0.003 0.000 2.157 44 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.239 44 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.239 44 G C -0.182 174.634 174.900 -0.140 0.000 0.982 44 G CA -0.336 44.711 45.100 -0.088 0.000 0.650 44 G HN 0.278 nan 8.290 nan 0.000 0.527 45 Y N 1.077 121.382 120.300 0.008 0.000 2.326 45 Y HA 0.445 4.994 4.550 -0.002 0.000 0.333 45 Y C 1.147 177.054 175.900 0.012 0.000 1.240 45 Y CA -0.118 57.990 58.100 0.012 0.000 1.365 45 Y CB 0.596 39.061 38.460 0.008 0.000 1.289 45 Y HN 0.211 nan 8.280 nan 0.000 0.548 46 E N 1.935 122.238 120.200 0.171 0.000 2.052 46 E HA 0.318 4.667 4.350 -0.001 0.000 0.283 46 E C -1.147 175.516 176.600 0.105 0.000 1.071 46 E CA -0.384 56.080 56.400 0.107 0.000 0.851 46 E CB 0.774 30.521 29.700 0.079 0.000 1.066 46 E HN 0.236 nan 8.360 nan 0.000 0.396 47 V N 3.769 123.727 119.914 0.073 0.000 2.547 47 V HA 0.343 4.462 4.120 -0.001 0.000 0.299 47 V C -0.053 176.052 176.094 0.019 0.000 1.040 47 V CA -0.810 61.514 62.300 0.040 0.000 0.913 47 V CB 1.952 33.790 31.823 0.025 0.000 0.992 47 V HN 0.361 nan 8.190 nan 0.000 0.449 48 V N 5.525 125.441 119.914 0.004 0.000 2.540 48 V HA 0.568 4.688 4.120 -0.001 0.000 0.302 48 V C -0.421 175.660 176.094 -0.022 0.000 1.035 48 V CA -0.470 61.824 62.300 -0.010 0.000 0.873 48 V CB 1.886 33.697 31.823 -0.019 0.000 0.992 48 V HN 0.662 nan 8.190 nan 0.000 0.428 49 I N 3.105 123.663 120.570 -0.021 0.000 2.474 49 I HA 0.619 4.789 4.170 -0.001 0.000 0.294 49 I C 0.104 176.211 176.117 -0.017 0.000 1.005 49 I CA -0.104 61.187 61.300 -0.014 0.000 1.113 49 I CB 2.317 40.322 38.000 0.008 0.000 1.289 49 I HN 0.687 nan 8.210 nan 0.000 0.436 50 T N 3.384 117.922 114.554 -0.026 0.000 2.773 50 T HA 0.752 5.101 4.350 -0.001 0.000 0.278 50 T C -1.313 173.377 174.700 -0.017 0.000 1.011 50 T CA -0.380 61.668 62.100 -0.085 0.000 1.014 50 T CB 1.341 70.132 68.868 -0.129 0.000 1.293 50 T HN 0.868 nan 8.240 nan 0.000 0.554 51 H N -2.288 116.748 119.070 -0.057 0.000 2.932 51 H HA 0.659 5.214 4.556 -0.002 0.000 0.307 51 H C -0.200 175.089 175.328 -0.065 0.000 1.391 51 H CA -0.746 55.258 56.048 -0.073 0.000 1.130 51 H CB 0.581 30.290 29.762 -0.089 0.000 1.836 51 H HN 0.881 nan 8.280 nan 0.000 0.522 52 G N -0.933 107.930 108.800 0.105 0.000 2.531 52 G HA2 0.412 4.372 3.960 -0.001 0.000 0.313 52 G HA3 0.412 4.372 3.960 -0.001 0.000 0.313 52 G C -0.271 174.709 174.900 0.133 0.000 1.238 52 G CA -0.422 44.706 45.100 0.047 0.000 0.994 52 G HN 1.081 nan 8.290 nan 0.000 0.493 53 N N -1.937 116.785 118.700 0.036 0.000 2.073 53 N HA 0.065 4.804 4.740 -0.001 0.000 0.227 53 N C 1.444 176.945 175.510 -0.015 0.000 1.367 53 N CA 0.648 53.705 53.050 0.012 0.000 0.775 53 N CB -0.129 38.384 38.487 0.044 0.000 1.234 53 N HN 0.600 nan 8.380 nan 0.000 0.512 54 G N 2.067 110.857 108.800 -0.016 0.000 2.491 54 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 54 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 54 G C -0.727 174.167 174.900 -0.010 0.000 1.180 54 G CA 1.116 46.208 45.100 -0.014 0.000 0.774 54 G HN 0.371 nan 8.290 nan 0.000 0.562 55 P HA 0.001 nan 4.420 nan 0.000 0.219 55 P C 1.666 178.975 177.300 0.016 0.000 1.150 55 P CA 1.051 64.148 63.100 -0.004 0.000 0.814 55 P CB 0.095 31.785 31.700 -0.016 0.000 0.787 56 Q N -0.573 119.201 119.800 -0.043 0.000 2.137 56 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 56 Q C 2.120 178.233 176.000 0.188 0.000 0.960 56 Q CA 1.224 57.007 55.803 -0.033 0.000 0.847 56 Q CB -1.386 27.065 28.738 -0.478 0.000 0.915 56 Q HN 0.193 nan 8.270 nan 0.000 0.448 57 V N -2.163 117.818 119.914 0.111 0.000 2.427 57 V HA -0.051 4.068 4.120 -0.001 0.000 0.248 57 V C 2.000 178.155 176.094 0.101 0.000 1.051 57 V CA 1.911 64.288 62.300 0.129 0.000 1.048 57 V CB -1.593 30.276 31.823 0.075 0.000 0.666 57 V HN 0.307 nan 8.190 nan 0.000 0.456 58 G N 1.240 110.077 108.800 0.062 0.000 2.446 58 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 58 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 58 G C 1.876 176.801 174.900 0.041 0.000 1.168 58 G CA 1.901 47.019 45.100 0.031 0.000 0.771 58 G HN 0.802 nan 8.290 nan 0.000 0.551 59 S N 0.780 116.532 115.700 0.087 0.000 2.359 59 S HA -0.053 4.416 4.470 -0.001 0.000 0.224 59 S C 2.385 177.017 174.600 0.052 0.000 1.035 59 S CA 1.334 59.557 58.200 0.038 0.000 1.018 59 S CB -0.549 62.769 63.200 0.196 0.000 0.876 59 S HN 0.270 nan 8.310 nan 0.000 0.448 60 L N 0.743 122.114 121.223 0.248 0.000 2.131 60 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 60 L C 2.624 179.594 176.870 0.167 0.000 1.092 60 L CA 1.094 56.093 54.840 0.265 0.000 0.759 60 L CB -0.574 41.640 42.059 0.258 0.000 0.903 60 L HN 0.337 nan 8.230 nan 0.000 0.435 61 L N -0.926 120.360 121.223 0.105 0.000 2.093 61 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 61 L C 2.428 179.339 176.870 0.068 0.000 1.085 61 L CA 0.951 55.842 54.840 0.084 0.000 0.755 61 L CB -0.355 41.729 42.059 0.043 0.000 0.904 61 L HN 0.267 nan 8.230 nan 0.000 0.435 62 L N -1.260 119.967 121.223 0.007 0.000 2.027 62 L HA -0.208 4.131 4.340 -0.001 0.000 0.206 62 L C 2.817 179.692 176.870 0.009 0.000 1.074 62 L CA 0.968 55.789 54.840 -0.032 0.000 0.745 62 L CB -0.854 41.139 42.059 -0.110 0.000 0.898 62 L HN 0.327 nan 8.230 nan 0.000 0.433 63 H N -0.268 118.845 119.070 0.071 0.000 2.319 63 H HA -0.182 4.373 4.556 -0.002 0.000 0.297 63 H C 2.326 177.699 175.328 0.075 0.000 1.097 63 H CA 1.740 57.827 56.048 0.065 0.000 1.285 63 H CB -0.261 29.529 29.762 0.047 0.000 1.368 63 H HN 0.361 nan 8.280 nan 0.000 0.495 64 M N -0.205 119.520 119.600 0.208 0.000 2.319 64 M HA -0.099 4.380 4.480 -0.001 0.000 0.265 64 M C 1.866 178.256 176.300 0.150 0.000 1.068 64 M CA 1.237 56.634 55.300 0.161 0.000 1.118 64 M CB -0.069 32.617 32.600 0.144 0.000 1.395 64 M HN 0.094 nan 8.290 nan 0.000 0.435 65 D N 0.591 121.081 120.400 0.151 0.000 2.149 65 D HA -0.072 4.567 4.640 -0.001 0.000 0.201 65 D C 1.914 178.290 176.300 0.126 0.000 0.972 65 D CA 1.481 55.576 54.000 0.159 0.000 0.835 65 D CB 0.236 41.139 40.800 0.172 0.000 0.966 65 D HN 0.256 nan 8.370 nan 0.000 0.476 66 A N 0.058 122.945 122.820 0.112 0.000 1.873 66 A HA 0.059 4.378 4.320 -0.001 0.000 0.215 66 A C 2.372 180.004 177.584 0.081 0.000 1.186 66 A CA 1.795 53.882 52.037 0.084 0.000 0.616 66 A CB -1.347 17.705 19.000 0.087 0.000 0.823 66 A HN 0.351 nan 8.150 nan 0.000 0.442 67 G N -0.723 108.157 108.800 0.132 0.000 2.440 67 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 67 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 67 G C 1.663 176.651 174.900 0.148 0.000 1.154 67 G CA 1.250 46.458 45.100 0.180 0.000 0.767 67 G HN 0.641 nan 8.290 nan 0.000 0.552 68 Q N 0.011 119.880 119.800 0.114 0.000 2.083 68 Q HA 0.111 4.450 4.340 -0.001 0.000 0.198 68 Q C 2.805 178.841 176.000 0.059 0.000 0.969 68 Q CA 1.377 57.235 55.803 0.090 0.000 0.838 68 Q CB -0.302 28.488 28.738 0.087 0.000 0.900 68 Q HN 0.391 nan 8.270 nan 0.000 0.436 69 A N -0.165 122.684 122.820 0.048 0.000 1.933 69 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 69 A C 2.134 179.696 177.584 -0.038 0.000 1.175 69 A CA 1.922 53.969 52.037 0.016 0.000 0.628 69 A CB -0.724 18.294 19.000 0.030 0.000 0.814 69 A HN 0.475 nan 8.150 nan 0.000 0.444 70 T N -2.146 112.346 114.554 -0.104 0.000 2.901 70 T HA 0.043 4.392 4.350 -0.001 0.000 0.252 70 T C 1.257 175.765 174.700 -0.321 0.000 1.035 70 T CA 1.342 63.265 62.100 -0.294 0.000 1.142 70 T CB -0.240 68.318 68.868 -0.517 0.000 0.869 70 T HN 0.524 nan 8.240 nan 0.000 0.442 71 Y N 0.220 120.533 120.300 0.021 0.000 2.445 71 Y HA 0.449 4.998 4.550 -0.002 0.000 0.247 71 Y C 1.830 177.737 175.900 0.012 0.000 1.129 71 Y CA -0.588 57.521 58.100 0.014 0.000 1.251 71 Y CB 0.063 38.530 38.460 0.011 0.000 1.176 71 Y HN 0.307 nan 8.280 nan 0.000 0.522 72 G N 1.679 110.560 108.800 0.135 0.000 2.153 72 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.252 72 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.252 72 G C 0.350 175.301 174.900 0.085 0.000 0.994 72 G CA 0.497 45.649 45.100 0.086 0.000 0.698 72 G HN 0.506 nan 8.290 nan 0.000 0.521 73 I N -1.715 118.924 120.570 0.114 0.000 2.612 73 I HA 0.674 4.843 4.170 -0.001 0.000 0.295 73 I C -1.860 174.300 176.117 0.071 0.000 1.011 73 I CA -2.899 58.448 61.300 0.079 0.000 1.326 73 I CB 1.014 39.057 38.000 0.072 0.000 1.427 73 I HN -0.123 nan 8.210 nan 0.000 0.537 74 P HA 0.195 nan 4.420 nan 0.000 0.276 74 P C -0.573 176.769 177.300 0.070 0.000 1.230 74 P CA -0.116 63.017 63.100 0.055 0.000 0.776 74 P CB 0.970 32.695 31.700 0.042 0.000 0.888 75 A N 3.861 126.731 122.820 0.084 0.000 2.304 75 A HA 0.392 4.712 4.320 -0.001 0.000 0.271 75 A C 0.172 177.816 177.584 0.100 0.000 1.091 75 A CA -0.291 51.809 52.037 0.105 0.000 0.812 75 A CB 0.221 19.302 19.000 0.136 0.000 1.056 75 A HN 0.477 nan 8.150 nan 0.000 0.489 76 Q N 0.713 120.575 119.800 0.102 0.000 2.257 76 Q HA 0.498 4.837 4.340 -0.001 0.000 0.262 76 Q C -2.326 173.741 176.000 0.113 0.000 0.997 76 Q CA -1.788 54.071 55.803 0.094 0.000 0.873 76 Q CB 1.233 30.018 28.738 0.078 0.000 1.312 76 Q HN 0.638 nan 8.270 nan 0.000 0.450 77 P HA 0.166 nan 4.420 nan 0.000 0.275 77 P C 0.377 177.727 177.300 0.083 0.000 1.266 77 P CA -0.176 62.991 63.100 0.111 0.000 0.793 77 P CB 0.819 32.582 31.700 0.106 0.000 1.074 78 M N 0.038 119.675 119.600 0.062 0.000 2.213 78 M HA -0.145 4.334 4.480 -0.001 0.000 0.263 78 M C 1.728 178.058 176.300 0.050 0.000 1.062 78 M CA 1.911 57.235 55.300 0.040 0.000 1.105 78 M CB -0.718 31.881 32.600 -0.002 0.000 1.385 78 M HN 0.457 nan 8.290 nan 0.000 0.417 79 D N 0.266 120.698 120.400 0.053 0.000 2.097 79 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 79 D C 1.874 178.210 176.300 0.060 0.000 0.984 79 D CA 1.353 55.385 54.000 0.054 0.000 0.826 79 D CB -0.885 39.946 40.800 0.052 0.000 0.973 79 D HN 0.234 nan 8.370 nan 0.000 0.460 80 V N 1.719 121.670 119.914 0.063 0.000 2.343 80 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 80 V C 2.950 179.092 176.094 0.080 0.000 1.051 80 V CA 1.920 64.260 62.300 0.067 0.000 1.036 80 V CB -0.957 30.904 31.823 0.063 0.000 0.654 80 V HN 0.399 nan 8.190 nan 0.000 0.451 81 A N 0.388 123.259 122.820 0.086 0.000 1.972 81 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 81 A C 2.397 180.051 177.584 0.116 0.000 1.169 81 A CA 1.819 53.921 52.037 0.108 0.000 0.635 81 A CB -1.067 17.994 19.000 0.103 0.000 0.810 81 A HN 0.534 nan 8.150 nan 0.000 0.446 82 G N -0.503 108.351 108.800 0.090 0.000 2.408 82 G HA2 0.032 3.991 3.960 -0.001 0.000 0.217 82 G HA3 0.032 3.991 3.960 -0.001 0.000 0.217 82 G C 1.730 176.690 174.900 0.101 0.000 1.150 82 G CA 1.312 46.465 45.100 0.088 0.000 0.776 82 G HN 0.757 nan 8.290 nan 0.000 0.542 83 A N 0.777 123.651 122.820 0.091 0.000 1.908 83 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 83 A C 2.456 180.113 177.584 0.122 0.000 1.181 83 A CA 1.872 53.965 52.037 0.093 0.000 0.627 83 A CB -0.399 18.645 19.000 0.074 0.000 0.818 83 A HN 0.380 nan 8.150 nan 0.000 0.445 84 M N 0.416 120.095 119.600 0.131 0.000 2.149 84 M HA -0.182 4.297 4.480 -0.001 0.000 0.261 84 M C 2.495 178.956 176.300 0.269 0.000 1.064 84 M CA 1.939 57.336 55.300 0.163 0.000 1.102 84 M CB -0.412 32.277 32.600 0.148 0.000 1.369 84 M HN 0.674 nan 8.290 nan 0.000 0.408 85 S N -0.167 115.698 115.700 0.275 0.000 2.383 85 S HA -0.155 4.314 4.470 -0.001 0.000 0.227 85 S C 1.778 176.528 174.600 0.250 0.000 1.026 85 S CA 0.936 59.328 58.200 0.320 0.000 0.981 85 S CB -0.475 62.845 63.200 0.199 0.000 0.818 85 S HN 0.541 nan 8.310 nan 0.000 0.472 86 Q N 0.939 120.864 119.800 0.207 0.000 2.119 86 Q HA 0.012 4.351 4.340 -0.001 0.000 0.201 86 Q C 2.448 178.575 176.000 0.213 0.000 0.972 86 Q CA 1.278 57.206 55.803 0.208 0.000 0.847 86 Q CB -0.705 28.116 28.738 0.138 0.000 0.903 86 Q HN 0.766 nan 8.270 nan 0.000 0.433 87 G N 0.395 109.321 108.800 0.210 0.000 2.402 87 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 87 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 87 G C 0.961 176.055 174.900 0.323 0.000 1.162 87 G CA 0.585 45.812 45.100 0.211 0.000 0.777 87 G HN 0.401 nan 8.290 nan 0.000 0.539 88 W N 1.529 122.900 121.300 0.117 0.000 2.354 88 W HA 0.039 4.698 4.660 -0.001 0.000 0.315 88 W C 2.254 178.855 176.519 0.137 0.000 1.206 88 W CA 1.055 58.490 57.345 0.152 0.000 1.290 88 W CB -0.704 28.823 29.460 0.111 0.000 1.152 88 W HN 0.228 nan 8.180 nan 0.000 0.489 89 I N 0.438 121.052 120.570 0.073 0.000 2.406 89 I HA -0.082 4.087 4.170 -0.001 0.000 0.249 89 I C 2.651 178.686 176.117 -0.137 0.000 1.122 89 I CA 1.340 62.481 61.300 -0.265 0.000 1.431 89 I CB -1.252 36.402 38.000 -0.577 0.000 1.087 89 I HN 0.061 nan 8.210 nan 0.000 0.424 90 G N 0.666 109.489 108.800 0.038 0.000 2.446 90 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.217 90 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.217 90 G C 1.645 176.608 174.900 0.105 0.000 1.168 90 G CA 0.976 46.126 45.100 0.083 0.000 0.771 90 G HN 0.383 nan 8.290 nan 0.000 0.551 91 Y N 1.269 121.617 120.300 0.079 0.000 2.114 91 Y HA -0.162 4.387 4.550 -0.001 0.000 0.282 91 Y C 2.770 178.712 175.900 0.071 0.000 1.165 91 Y CA 1.999 60.150 58.100 0.085 0.000 1.148 91 Y CB -0.385 38.154 38.460 0.131 0.000 0.972 91 Y HN 0.217 nan 8.280 nan 0.000 0.504 92 M N -0.564 118.905 119.600 -0.218 0.000 2.132 92 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 92 M C 2.235 178.383 176.300 -0.253 0.000 1.065 92 M CA 1.896 56.978 55.300 -0.364 0.000 1.122 92 M CB -0.385 32.113 32.600 -0.169 0.000 1.365 92 M HN 0.260 nan 8.290 nan 0.000 0.411 93 I N 0.380 120.846 120.570 -0.172 0.000 2.353 93 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 93 I C 2.796 178.856 176.117 -0.095 0.000 1.119 93 I CA 1.214 62.432 61.300 -0.135 0.000 1.417 93 I CB -0.524 37.401 38.000 -0.125 0.000 1.078 93 I HN 0.449 nan 8.210 nan 0.000 0.421 94 Q N 1.144 120.905 119.800 -0.065 0.000 2.119 94 Q HA -0.282 4.057 4.340 -0.001 0.000 0.201 94 Q C 2.105 178.078 176.000 -0.046 0.000 0.972 94 Q CA 1.453 57.240 55.803 -0.027 0.000 0.847 94 Q CB -0.447 28.305 28.738 0.025 0.000 0.903 94 Q HN 0.562 nan 8.270 nan 0.000 0.433 95 Q N 0.652 120.389 119.800 -0.105 0.000 2.020 95 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 95 Q C 2.158 178.100 176.000 -0.096 0.000 0.982 95 Q CA 1.672 57.409 55.803 -0.109 0.000 0.838 95 Q CB -0.279 28.311 28.738 -0.246 0.000 0.899 95 Q HN 0.515 nan 8.270 nan 0.000 0.423 96 A N 0.740 123.484 122.820 -0.126 0.000 1.902 96 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 96 A C 1.988 179.532 177.584 -0.066 0.000 1.181 96 A CA 1.390 53.369 52.037 -0.097 0.000 0.623 96 A CB -0.748 18.182 19.000 -0.117 0.000 0.818 96 A HN 0.494 nan 8.150 nan 0.000 0.443 97 L N -0.229 120.957 121.223 -0.061 0.000 2.056 97 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 97 L C 2.240 179.094 176.870 -0.026 0.000 1.078 97 L CA 2.501 57.318 54.840 -0.040 0.000 0.749 97 L CB -0.486 41.551 42.059 -0.036 0.000 0.901 97 L HN 0.415 nan 8.230 nan 0.000 0.433 98 K N -0.869 119.519 120.400 -0.021 0.000 2.148 98 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 98 K C 1.815 178.408 176.600 -0.010 0.000 1.050 98 K CA 1.193 57.475 56.287 -0.009 0.000 0.942 98 K CB 0.004 32.504 32.500 0.000 0.000 0.724 98 K HN 0.377 nan 8.250 nan 0.000 0.446 99 N N 1.128 119.817 118.700 -0.019 0.000 2.106 99 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 99 N C 1.510 177.011 175.510 -0.016 0.000 1.029 99 N CA 1.102 54.142 53.050 -0.016 0.000 0.848 99 N CB -0.167 38.304 38.487 -0.026 0.000 1.007 99 N HN 0.206 nan 8.380 nan 0.000 0.423 100 E N 0.855 121.042 120.200 -0.021 0.000 2.072 100 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 100 E C 2.277 178.871 176.600 -0.010 0.000 0.985 100 E CA 0.362 56.751 56.400 -0.017 0.000 0.801 100 E CB -0.371 29.316 29.700 -0.023 0.000 0.750 100 E HN 0.373 nan 8.360 nan 0.000 0.452 101 L N 0.401 121.620 121.223 -0.008 0.000 2.017 101 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 101 L C 2.844 179.714 176.870 -0.000 0.000 1.073 101 L CA 1.334 56.173 54.840 -0.002 0.000 0.745 101 L CB -0.445 41.614 42.059 0.001 0.000 0.894 101 L HN 0.069 nan 8.230 nan 0.000 0.432 102 R N 0.795 121.295 120.500 -0.000 0.000 2.091 102 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 102 R C 2.240 178.540 176.300 0.001 0.000 1.136 102 R CA 1.681 57.782 56.100 0.002 0.000 0.959 102 R CB -0.040 30.261 30.300 0.003 0.000 0.856 102 R HN 0.288 nan 8.270 nan 0.000 0.437 103 K N -0.321 120.078 120.400 -0.002 0.000 2.288 103 K HA -0.060 4.259 4.320 -0.001 0.000 0.201 103 K C 1.772 178.371 176.600 -0.002 0.000 1.048 103 K CA 0.916 57.202 56.287 -0.002 0.000 0.956 103 K CB 0.087 32.584 32.500 -0.005 0.000 0.746 103 K HN 0.157 nan 8.250 nan 0.000 0.461 104 R N -0.108 120.391 120.500 -0.001 0.000 2.334 104 R HA 0.052 4.391 4.340 -0.001 0.000 0.220 104 R C 0.459 176.760 176.300 0.002 0.000 0.917 104 R CA 0.424 56.524 56.100 -0.000 0.000 1.073 104 R CB 0.495 30.796 30.300 0.001 0.000 1.056 104 R HN 0.308 nan 8.270 nan 0.000 0.506 105 G N 1.573 110.374 108.800 0.002 0.000 2.176 105 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.252 105 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.252 105 G C 0.000 174.903 174.900 0.004 0.000 1.024 105 G CA 0.082 45.184 45.100 0.003 0.000 0.755 105 G HN 0.215 nan 8.290 nan 0.000 0.507 106 M N 0.684 120.287 119.600 0.005 0.000 2.181 106 M HA 0.361 4.841 4.480 -0.001 0.000 0.323 106 M C -0.556 175.748 176.300 0.007 0.000 1.004 106 M CA -0.580 54.723 55.300 0.006 0.000 0.941 106 M CB 1.586 34.190 32.600 0.008 0.000 1.579 106 M HN -0.034 nan 8.290 nan 0.000 0.427 107 E N 4.687 124.891 120.200 0.007 0.000 2.081 107 E HA 0.384 4.733 4.350 -0.001 0.000 0.276 107 E C -0.773 175.833 176.600 0.010 0.000 0.950 107 E CA -0.224 56.181 56.400 0.008 0.000 0.776 107 E CB 1.154 30.858 29.700 0.008 0.000 1.094 107 E HN 0.388 nan 8.360 nan 0.000 0.402 108 K N 2.088 122.495 120.400 0.010 0.000 2.422 108 K HA 0.406 4.726 4.320 -0.001 0.000 0.251 108 K C -0.206 176.402 176.600 0.013 0.000 0.933 108 K CA -0.780 55.514 56.287 0.012 0.000 0.798 108 K CB 2.672 35.179 32.500 0.013 0.000 1.238 108 K HN 0.204 nan 8.250 nan 0.000 0.428 109 K N 1.212 121.621 120.400 0.014 0.000 2.205 109 K HA 0.455 4.774 4.320 -0.001 0.000 0.279 109 K C -0.436 176.174 176.600 0.016 0.000 1.027 109 K CA -0.648 55.649 56.287 0.016 0.000 0.932 109 K CB 1.172 33.682 32.500 0.017 0.000 1.032 109 K HN 0.178 nan 8.250 nan 0.000 0.466 110 V N 3.156 123.081 119.914 0.018 0.000 2.569 110 V HA 0.365 4.484 4.120 -0.001 0.000 0.301 110 V C -0.702 175.408 176.094 0.026 0.000 1.044 110 V CA -0.937 61.373 62.300 0.017 0.000 0.874 110 V CB 1.612 33.441 31.823 0.010 0.000 1.002 110 V HN 0.637 nan 8.190 nan 0.000 0.424 111 V N 1.253 121.183 119.914 0.027 0.000 3.049 111 V HA 0.800 4.919 4.120 -0.001 0.000 0.309 111 V C -0.404 175.714 176.094 0.040 0.000 1.148 111 V CA -0.492 61.831 62.300 0.038 0.000 0.990 111 V CB 2.283 34.126 31.823 0.034 0.000 1.039 111 V HN 0.685 nan 8.190 nan 0.000 0.430 112 T N 4.595 119.183 114.554 0.056 0.000 2.795 112 T HA 0.628 4.977 4.350 -0.001 0.000 0.282 112 T C -0.337 174.393 174.700 0.050 0.000 0.980 112 T CA -0.015 62.122 62.100 0.062 0.000 1.012 112 T CB 1.146 70.070 68.868 0.094 0.000 0.936 112 T HN 0.833 nan 8.240 nan 0.000 0.457 113 I N 4.272 124.861 120.570 0.033 0.000 2.354 113 I HA 0.382 4.551 4.170 -0.001 0.000 0.292 113 I C -0.494 175.639 176.117 0.027 0.000 0.989 113 I CA -1.218 60.096 61.300 0.025 0.000 1.188 113 I CB 0.665 38.669 38.000 0.008 0.000 1.342 113 I HN 0.453 nan 8.210 nan 0.000 0.457 114 I N 6.896 127.488 120.570 0.037 0.000 2.587 114 I HA 0.063 4.232 4.170 -0.001 0.000 0.284 114 I C 0.317 176.453 176.117 0.032 0.000 1.134 114 I CA 0.583 61.908 61.300 0.042 0.000 1.410 114 I CB 0.102 38.131 38.000 0.048 0.000 1.392 114 I HN 0.536 nan 8.210 nan 0.000 0.545 115 T N 7.279 121.850 114.554 0.029 0.000 2.807 115 T HA 0.403 4.752 4.350 -0.001 0.000 0.279 115 T C -0.070 174.670 174.700 0.067 0.000 0.993 115 T CA -0.661 61.460 62.100 0.035 0.000 0.970 115 T CB 1.659 70.523 68.868 -0.007 0.000 0.950 115 T HN 0.433 nan 8.240 nan 0.000 0.441 116 Q N 1.519 121.369 119.800 0.083 0.000 2.293 116 Q HA 0.466 4.805 4.340 -0.001 0.000 0.261 116 Q C -0.626 175.430 176.000 0.092 0.000 0.960 116 Q CA -0.611 55.237 55.803 0.075 0.000 0.882 116 Q CB 1.560 30.328 28.738 0.051 0.000 1.275 116 Q HN 0.503 nan 8.270 nan 0.000 0.445 117 T N 3.474 118.060 114.554 0.054 0.000 2.770 117 T HA 0.419 4.768 4.350 -0.001 0.000 0.297 117 T C 0.129 174.788 174.700 -0.070 0.000 0.997 117 T CA -0.446 61.623 62.100 -0.052 0.000 0.949 117 T CB 0.191 69.031 68.868 -0.048 0.000 0.941 117 T HN 0.375 nan 8.240 nan 0.000 0.457 118 I N 4.251 124.755 120.570 -0.110 0.000 2.496 118 I HA 0.335 4.504 4.170 -0.001 0.000 0.285 118 I C 0.550 176.635 176.117 -0.054 0.000 1.080 118 I CA -0.397 60.870 61.300 -0.056 0.000 1.404 118 I CB 0.658 38.623 38.000 -0.059 0.000 1.403 118 I HN 0.354 nan 8.210 nan 0.000 0.539 119 V N 1.837 121.760 119.914 0.015 0.000 3.046 119 V HA 0.542 4.662 4.120 -0.001 0.000 0.316 119 V C -0.579 175.569 176.094 0.090 0.000 1.104 119 V CA -0.963 61.370 62.300 0.055 0.000 1.006 119 V CB 1.961 33.850 31.823 0.109 0.000 1.058 119 V HN 0.611 nan 8.190 nan 0.000 0.440 120 D N 1.686 122.150 120.400 0.107 0.000 2.312 120 D HA 0.213 4.852 4.640 -0.001 0.000 0.252 120 D C 1.160 177.572 176.300 0.187 0.000 1.150 120 D CA -0.126 53.937 54.000 0.105 0.000 0.870 120 D CB 1.804 42.649 40.800 0.074 0.000 1.153 120 D HN 0.835 nan 8.370 nan 0.000 0.457 121 K N 2.558 122.992 120.400 0.056 0.000 2.442 121 K HA -0.057 4.262 4.320 -0.001 0.000 0.198 121 K C 0.347 176.951 176.600 0.006 0.000 1.042 121 K CA 0.583 56.825 56.287 -0.075 0.000 0.958 121 K CB 0.142 32.557 32.500 -0.142 0.000 0.766 121 K HN 0.122 nan 8.250 nan 0.000 0.474 122 N N 1.729 120.475 118.700 0.077 0.000 2.270 122 N HA -0.028 4.711 4.740 -0.001 0.000 0.198 122 N C -0.586 175.016 175.510 0.154 0.000 1.117 122 N CA 0.079 53.184 53.050 0.092 0.000 0.845 122 N CB -0.007 38.509 38.487 0.049 0.000 0.980 122 N HN 0.289 nan 8.380 nan 0.000 0.486 123 D N 2.147 122.692 120.400 0.243 0.000 2.531 123 D HA -0.042 4.597 4.640 -0.001 0.000 0.239 123 D C -1.147 175.232 176.300 0.131 0.000 1.144 123 D CA -1.057 53.038 54.000 0.159 0.000 0.869 123 D CB 1.425 42.290 40.800 0.109 0.000 1.160 123 D HN 0.121 nan 8.370 nan 0.000 0.484 124 P HA -0.156 nan 4.420 nan 0.000 0.223 124 P C 0.991 178.295 177.300 0.007 0.000 1.144 124 P CA 0.844 63.970 63.100 0.044 0.000 0.783 124 P CB 0.108 31.821 31.700 0.021 0.000 0.771 125 A N -0.507 122.261 122.820 -0.088 0.000 2.024 125 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 125 A C 1.894 179.359 177.584 -0.198 0.000 1.164 125 A CA 1.228 53.152 52.037 -0.189 0.000 0.643 125 A CB -1.678 17.115 19.000 -0.345 0.000 0.806 125 A HN 0.103 nan 8.150 nan 0.000 0.451 126 F N -0.410 119.539 119.950 -0.001 0.000 2.325 126 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 126 F C 2.546 178.350 175.800 0.007 0.000 1.090 126 F CA 1.235 59.236 58.000 0.001 0.000 1.392 126 F CB -0.067 38.935 39.000 0.002 0.000 1.053 126 F HN 0.183 nan 8.300 nan 0.000 0.521 127 Q N -0.469 119.423 119.800 0.154 0.000 2.378 127 Q HA -0.036 4.303 4.340 -0.001 0.000 0.205 127 Q C 0.187 176.225 176.000 0.062 0.000 0.954 127 Q CA 0.727 56.589 55.803 0.097 0.000 0.901 127 Q CB -0.245 28.537 28.738 0.074 0.000 0.981 127 Q HN 0.239 nan 8.270 nan 0.000 0.483 128 N N 0.728 119.449 118.700 0.034 0.000 2.726 128 N HA 0.151 4.890 4.740 -0.001 0.000 0.253 128 N C -2.801 172.703 175.510 -0.010 0.000 1.530 128 N CA -1.583 51.475 53.050 0.014 0.000 0.772 128 N CB 1.042 39.530 38.487 0.002 0.000 1.220 128 N HN -0.126 nan 8.380 nan 0.000 0.508 129 P HA 0.206 nan 4.420 nan 0.000 0.271 129 P C -0.103 177.184 177.300 -0.021 0.000 1.220 129 P CA 0.049 63.136 63.100 -0.022 0.000 0.768 129 P CB 1.054 32.754 31.700 0.000 0.000 0.848 130 T N -1.648 112.883 114.554 -0.038 0.000 3.407 130 T HA 0.167 4.516 4.350 -0.001 0.000 0.308 130 T C 0.140 174.816 174.700 -0.041 0.000 0.919 130 T CA -0.458 61.624 62.100 -0.030 0.000 0.960 130 T CB -0.130 68.722 68.868 -0.026 0.000 1.193 130 T HN 0.207 nan 8.240 nan 0.000 0.568 131 K N 3.552 123.920 120.400 -0.055 0.000 2.253 131 K HA 0.581 4.900 4.320 -0.001 0.000 0.277 131 K C -3.050 173.506 176.600 -0.072 0.000 1.053 131 K CA -2.356 53.896 56.287 -0.059 0.000 0.892 131 K CB 0.770 33.231 32.500 -0.065 0.000 1.102 131 K HN 0.037 nan 8.250 nan 0.000 0.469 132 P HA 0.111 nan 4.420 nan 0.000 0.275 132 P C -1.052 176.168 177.300 -0.134 0.000 1.227 132 P CA -0.571 62.467 63.100 -0.103 0.000 0.781 132 P CB 1.051 32.691 31.700 -0.099 0.000 0.906 133 V N -1.218 118.593 119.914 -0.173 0.000 3.159 133 V HA 0.961 5.080 4.120 -0.001 0.000 0.308 133 V C 0.103 176.064 176.094 -0.223 0.000 1.190 133 V CA -0.162 62.033 62.300 -0.176 0.000 1.037 133 V CB 1.197 32.929 31.823 -0.151 0.000 1.060 133 V HN 0.973 nan 8.190 nan 0.000 0.437 134 G N 1.937 110.620 108.800 -0.195 0.000 2.693 134 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.226 134 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.226 134 G C -2.893 171.808 174.900 -0.331 0.000 1.354 134 G CA -0.143 44.849 45.100 -0.179 0.000 0.873 134 G HN 1.024 nan 8.290 nan 0.000 0.562 135 P HA 0.528 nan 4.420 nan 0.000 0.273 135 P C -0.319 176.554 177.300 -0.712 0.000 1.250 135 P CA -0.306 62.521 63.100 -0.454 0.000 0.793 135 P CB 0.202 31.597 31.700 -0.508 0.000 1.011 136 F N 0.308 120.060 119.950 -0.331 0.000 2.411 136 F HA 0.332 4.858 4.527 -0.001 0.000 0.355 136 F C 0.460 176.138 175.800 -0.203 0.000 1.117 136 F CA 0.274 58.165 58.000 -0.182 0.000 1.139 136 F CB 0.251 39.219 39.000 -0.052 0.000 1.120 136 F HN 0.204 nan 8.300 nan 0.000 0.493 137 Y N 0.662 121.145 120.300 0.305 0.000 2.602 137 Y HA 0.352 4.902 4.550 -0.001 0.000 0.330 137 Y C 0.103 176.169 175.900 0.277 0.000 1.114 137 Y CA -1.526 56.719 58.100 0.241 0.000 1.182 137 Y CB 0.734 39.313 38.460 0.198 0.000 1.305 137 Y HN 0.530 nan 8.280 nan 0.000 0.502 138 D N -1.082 119.532 120.400 0.357 0.000 2.411 138 D HA 0.071 4.710 4.640 -0.001 0.000 0.251 138 D C 0.795 177.121 176.300 0.042 0.000 1.201 138 D CA -0.459 53.686 54.000 0.242 0.000 0.996 138 D CB 0.519 41.405 40.800 0.144 0.000 1.101 138 D HN 0.717 nan 8.370 nan 0.000 0.504 139 E N -0.629 119.455 120.200 -0.195 0.000 2.077 139 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 139 E C 1.488 177.792 176.600 -0.493 0.000 0.989 139 E CA 1.032 56.935 56.400 -0.828 0.000 0.800 139 E CB 0.066 29.373 29.700 -0.655 0.000 0.746 139 E HN 0.519 nan 8.360 nan 0.000 0.452 140 E N -0.041 120.011 120.200 -0.248 0.000 2.085 140 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 140 E C 1.919 178.405 176.600 -0.190 0.000 0.994 140 E CA 2.181 58.466 56.400 -0.192 0.000 0.801 140 E CB -0.355 29.280 29.700 -0.108 0.000 0.743 140 E HN 0.223 nan 8.360 nan 0.000 0.453 141 T N -0.070 114.395 114.554 -0.148 0.000 2.812 141 T HA -0.027 4.322 4.350 -0.001 0.000 0.264 141 T C 1.816 176.336 174.700 -0.300 0.000 1.042 141 T CA 1.252 63.241 62.100 -0.184 0.000 1.140 141 T CB -0.407 68.406 68.868 -0.091 0.000 0.870 141 T HN 0.323 nan 8.240 nan 0.000 0.445 142 A N 1.749 124.432 122.820 -0.227 0.000 1.930 142 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 142 A C 2.197 179.672 177.584 -0.182 0.000 1.175 142 A CA 1.284 53.216 52.037 -0.175 0.000 0.627 142 A CB -0.332 18.728 19.000 0.101 0.000 0.815 142 A HN 0.433 nan 8.150 nan 0.000 0.443 143 K N -0.957 119.280 120.400 -0.272 0.000 2.296 143 K HA -0.005 4.314 4.320 -0.001 0.000 0.200 143 K C 2.181 178.671 176.600 -0.184 0.000 1.048 143 K CA 0.845 57.002 56.287 -0.216 0.000 0.966 143 K CB -0.015 32.319 32.500 -0.276 0.000 0.754 143 K HN 0.461 nan 8.250 nan 0.000 0.466 144 R N 1.235 121.609 120.500 -0.211 0.000 2.073 144 R HA -0.027 4.312 4.340 -0.001 0.000 0.229 144 R C 2.029 178.174 176.300 -0.259 0.000 1.120 144 R CA 0.902 56.881 56.100 -0.203 0.000 0.967 144 R CB -0.124 30.061 30.300 -0.191 0.000 0.862 144 R HN 0.086 nan 8.270 nan 0.000 0.436 145 L N 0.294 121.307 121.223 -0.350 0.000 2.083 145 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 145 L C 2.656 179.254 176.870 -0.453 0.000 1.083 145 L CA 1.246 55.758 54.840 -0.547 0.000 0.752 145 L CB -0.513 41.086 42.059 -0.767 0.000 0.899 145 L HN 0.344 nan 8.230 nan 0.000 0.433 146 A N -0.009 122.698 122.820 -0.187 0.000 1.908 146 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 146 A C 2.402 179.938 177.584 -0.079 0.000 1.181 146 A CA 1.559 53.578 52.037 -0.030 0.000 0.627 146 A CB -0.456 18.570 19.000 0.044 0.000 0.818 146 A HN 0.312 nan 8.150 nan 0.000 0.445 147 R N -0.616 119.816 120.500 -0.115 0.000 2.066 147 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 147 R C 2.153 178.384 176.300 -0.115 0.000 1.131 147 R CA 1.699 57.743 56.100 -0.094 0.000 0.955 147 R CB -0.310 29.930 30.300 -0.100 0.000 0.851 147 R HN 0.681 nan 8.270 nan 0.000 0.432 148 E N 0.105 120.199 120.200 -0.177 0.000 2.152 148 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 148 E C 1.534 178.018 176.600 -0.193 0.000 0.983 148 E CA 0.936 57.229 56.400 -0.178 0.000 0.818 148 E CB 0.240 29.819 29.700 -0.203 0.000 0.758 148 E HN 0.219 nan 8.360 nan 0.000 0.467 149 K N -1.143 119.078 120.400 -0.297 0.000 2.360 149 K HA 0.147 4.466 4.320 -0.001 0.000 0.196 149 K C 0.805 177.374 176.600 -0.052 0.000 1.049 149 K CA 0.509 56.629 56.287 -0.279 0.000 1.049 149 K CB 1.397 33.452 32.500 -0.741 0.000 0.881 149 K HN 0.192 nan 8.250 nan 0.000 0.542 150 G N 1.460 110.254 108.800 -0.011 0.000 2.141 150 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.242 150 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.242 150 G C -0.321 174.748 174.900 0.282 0.000 0.982 150 G CA -0.303 44.864 45.100 0.112 0.000 0.662 150 G HN 0.079 nan 8.290 nan 0.000 0.527 151 W N 0.051 121.360 121.300 0.015 0.000 2.079 151 W HA 0.610 5.269 4.660 -0.001 0.000 0.354 151 W C 0.730 177.275 176.519 0.043 0.000 1.302 151 W CA -1.102 56.262 57.345 0.032 0.000 1.281 151 W CB 0.137 29.613 29.460 0.028 0.000 1.165 151 W HN -0.007 nan 8.180 nan 0.000 0.603 152 I N 3.470 124.201 120.570 0.267 0.000 2.336 152 I HA 0.242 4.411 4.170 -0.001 0.000 0.292 152 I C 0.069 176.311 176.117 0.209 0.000 0.991 152 I CA -1.070 60.342 61.300 0.188 0.000 1.227 152 I CB 0.277 38.349 38.000 0.119 0.000 1.366 152 I HN 0.140 nan 8.210 nan 0.000 0.466 153 V N 4.296 124.363 119.914 0.254 0.000 2.960 153 V HA 0.759 4.878 4.120 -0.001 0.000 0.315 153 V C -0.499 175.815 176.094 0.367 0.000 1.087 153 V CA -0.800 61.699 62.300 0.332 0.000 0.982 153 V CB 2.606 34.678 31.823 0.416 0.000 1.039 153 V HN 0.743 nan 8.190 nan 0.000 0.437 154 K N 0.780 121.366 120.400 0.311 0.000 2.536 154 K HA 0.481 4.800 4.320 -0.001 0.000 0.269 154 K C -1.373 175.066 176.600 -0.269 0.000 0.965 154 K CA -0.791 55.537 56.287 0.069 0.000 0.860 154 K CB 2.556 35.049 32.500 -0.012 0.000 1.423 154 K HN 0.805 nan 8.250 nan 0.000 0.438 155 E N 2.162 121.854 120.200 -0.848 0.000 2.229 155 E HA 0.054 4.403 4.350 -0.001 0.000 0.283 155 E C -1.308 175.068 176.600 -0.374 0.000 1.030 155 E CA -0.077 55.755 56.400 -0.947 0.000 0.836 155 E CB 1.080 29.944 29.700 -1.393 0.000 1.068 155 E HN 0.439 nan 8.360 nan 0.000 0.401 156 D N 2.107 122.411 120.400 -0.160 0.000 2.412 156 D HA 0.130 4.769 4.640 -0.001 0.000 0.224 156 D C -0.380 175.944 176.300 0.040 0.000 1.093 156 D CA -0.291 53.706 54.000 -0.005 0.000 0.850 156 D CB 0.249 41.124 40.800 0.125 0.000 1.046 156 D HN 0.405 nan 8.370 nan 0.000 0.507 157 S N 2.598 118.289 115.700 -0.016 0.000 3.419 157 S HA -0.202 4.268 4.470 -0.001 0.000 0.350 157 S C 1.353 175.931 174.600 -0.037 0.000 1.128 157 S CA 1.115 59.305 58.200 -0.017 0.000 0.999 157 S CB -1.614 61.597 63.200 0.017 0.000 0.923 157 S HN 1.099 nan 8.310 nan 0.000 0.522 158 G N 0.452 109.215 108.800 -0.061 0.000 2.199 158 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.254 158 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.254 158 G C 0.533 175.392 174.900 -0.069 0.000 0.982 158 G CA 0.487 45.550 45.100 -0.061 0.000 0.632 158 G HN 0.631 nan 8.290 nan 0.000 0.529 159 R N 0.585 121.036 120.500 -0.082 0.000 2.317 159 R HA 0.466 4.805 4.340 -0.001 0.000 0.208 159 R C 1.353 177.616 176.300 -0.060 0.000 0.914 159 R CA 0.800 56.763 56.100 -0.228 0.000 1.060 159 R CB 0.317 30.261 30.300 -0.593 0.000 1.015 159 R HN 1.336 nan 8.270 nan 0.000 0.498 160 G N 0.110 108.992 108.800 0.136 0.000 2.331 160 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.402 160 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.402 160 G C -1.913 173.152 174.900 0.276 0.000 1.275 160 G CA -1.101 44.181 45.100 0.304 0.000 1.003 160 G HN 0.117 nan 8.290 nan 0.000 0.500 161 W N 0.969 122.427 121.300 0.263 0.000 2.469 161 W HA 0.818 5.477 4.660 -0.001 0.000 0.320 161 W C 0.805 177.444 176.519 0.199 0.000 1.086 161 W CA -0.471 57.002 57.345 0.214 0.000 1.211 161 W CB 1.534 31.122 29.460 0.212 0.000 1.298 161 W HN 0.507 nan 8.180 nan 0.000 0.525 162 R N 1.801 122.475 120.500 0.289 0.000 2.795 162 R HA 0.459 4.798 4.340 -0.001 0.000 0.275 162 R C -0.298 176.114 176.300 0.186 0.000 0.981 162 R CA -1.549 54.633 56.100 0.138 0.000 0.917 162 R CB 2.377 32.564 30.300 -0.188 0.000 1.202 162 R HN 0.471 nan 8.270 nan 0.000 0.469 163 R N 1.297 121.886 120.500 0.148 0.000 2.623 163 R HA 0.119 4.459 4.340 -0.001 0.000 0.271 163 R C -0.343 175.909 176.300 -0.080 0.000 1.043 163 R CA -0.015 56.080 56.100 -0.009 0.000 1.083 163 R CB 0.495 30.553 30.300 -0.402 0.000 0.974 163 R HN 0.442 nan 8.270 nan 0.000 0.436 164 V N 2.852 122.730 119.914 -0.059 0.000 2.604 164 V HA 0.703 4.822 4.120 -0.001 0.000 0.305 164 V C -0.144 175.898 176.094 -0.087 0.000 1.043 164 V CA -0.870 61.393 62.300 -0.062 0.000 0.888 164 V CB 1.448 33.260 31.823 -0.019 0.000 0.995 164 V HN 0.616 nan 8.190 nan 0.000 0.429 165 V N 1.136 120.993 119.914 -0.095 0.000 3.074 165 V HA 0.858 4.977 4.120 -0.001 0.000 0.314 165 V C -2.871 173.174 176.094 -0.081 0.000 1.117 165 V CA -2.716 59.531 62.300 -0.088 0.000 1.014 165 V CB 1.856 33.610 31.823 -0.115 0.000 1.057 165 V HN 0.744 nan 8.190 nan 0.000 0.438 166 P HA 0.307 nan 4.420 nan 0.000 0.274 166 P C -0.527 176.645 177.300 -0.214 0.000 1.237 166 P CA -0.029 62.954 63.100 -0.194 0.000 0.793 166 P CB 0.986 32.453 31.700 -0.389 0.000 0.977 167 S N 1.669 117.232 115.700 -0.229 0.000 2.130 167 S HA 0.367 4.837 4.470 -0.001 0.000 0.165 167 S C -2.401 172.065 174.600 -0.223 0.000 1.677 167 S CA -1.637 56.454 58.200 -0.181 0.000 1.227 167 S CB -0.478 62.654 63.200 -0.114 0.000 1.115 167 S HN 0.232 nan 8.310 nan 0.000 0.452 168 P HA 0.247 nan 4.420 nan 0.000 0.274 168 P C -0.682 176.526 177.300 -0.153 0.000 1.237 168 P CA -0.285 62.631 63.100 -0.306 0.000 0.793 168 P CB 0.542 31.968 31.700 -0.457 0.000 0.977 169 D N 1.732 122.067 120.400 -0.108 0.000 2.312 169 D HA 0.207 4.846 4.640 -0.001 0.000 0.252 169 D C -2.008 174.248 176.300 -0.073 0.000 1.150 169 D CA -2.132 51.823 54.000 -0.074 0.000 0.870 169 D CB 0.122 40.890 40.800 -0.054 0.000 1.153 169 D HN 0.172 nan 8.370 nan 0.000 0.457 170 P HA 0.076 nan 4.420 nan 0.000 0.271 170 P C -0.286 176.934 177.300 -0.134 0.000 1.220 170 P CA -0.339 62.688 63.100 -0.122 0.000 0.768 170 P CB 1.219 32.833 31.700 -0.143 0.000 0.848 171 K N 1.467 121.783 120.400 -0.140 0.000 2.313 171 K HA 0.339 4.658 4.320 -0.001 0.000 0.197 171 K C 1.228 177.726 176.600 -0.170 0.000 1.061 171 K CA 0.509 56.725 56.287 -0.119 0.000 0.980 171 K CB 0.182 32.640 32.500 -0.070 0.000 0.888 171 K HN 0.747 nan 8.250 nan 0.000 0.502 172 G N -0.085 108.549 108.800 -0.277 0.000 2.349 172 G HA2 0.352 4.311 3.960 -0.001 0.000 0.294 172 G HA3 0.352 4.311 3.960 -0.001 0.000 0.294 172 G C -2.009 172.600 174.900 -0.486 0.000 1.380 172 G CA -0.872 44.048 45.100 -0.300 0.000 0.811 172 G HN 0.136 nan 8.290 nan 0.000 0.519 173 H N -0.859 118.187 119.070 -0.039 0.000 2.538 173 H HA 0.459 5.014 4.556 -0.002 0.000 0.353 173 H C 1.298 176.616 175.328 -0.017 0.000 1.109 173 H CA -0.600 55.431 56.048 -0.030 0.000 1.192 173 H CB 2.377 32.115 29.762 -0.040 0.000 1.555 173 H HN 0.263 nan 8.280 nan 0.000 0.518 174 V N 2.181 122.149 119.914 0.091 0.000 2.324 174 V HA -0.252 3.868 4.120 -0.001 0.000 0.250 174 V C 1.140 177.270 176.094 0.061 0.000 1.060 174 V CA 1.970 64.303 62.300 0.055 0.000 1.042 174 V CB -0.234 31.614 31.823 0.042 0.000 0.650 174 V HN 0.787 nan 8.190 nan 0.000 0.450 175 E N -0.063 120.181 120.200 0.073 0.000 2.476 175 E HA 0.243 4.592 4.350 -0.001 0.000 0.191 175 E C 1.890 178.513 176.600 0.038 0.000 1.064 175 E CA 0.592 57.018 56.400 0.044 0.000 0.866 175 E CB -0.334 29.383 29.700 0.028 0.000 0.952 175 E HN 0.557 nan 8.360 nan 0.000 0.492 176 A N 1.060 123.918 122.820 0.064 0.000 1.917 176 A HA -0.330 3.989 4.320 -0.001 0.000 0.219 176 A C 2.166 179.765 177.584 0.025 0.000 1.182 176 A CA 1.927 53.991 52.037 0.045 0.000 0.633 176 A CB -0.383 18.660 19.000 0.072 0.000 0.819 176 A HN 0.376 nan 8.150 nan 0.000 0.448 177 E N -1.009 119.207 120.200 0.028 0.000 2.077 177 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 177 E C 1.925 178.536 176.600 0.018 0.000 0.989 177 E CA 1.620 58.034 56.400 0.024 0.000 0.800 177 E CB -0.155 29.559 29.700 0.023 0.000 0.746 177 E HN 0.556 nan 8.360 nan 0.000 0.452 178 T N 1.082 115.646 114.554 0.016 0.000 2.821 178 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 178 T C 1.868 176.572 174.700 0.007 0.000 1.046 178 T CA 1.088 63.196 62.100 0.013 0.000 1.139 178 T CB -0.151 68.725 68.868 0.013 0.000 0.871 178 T HN 0.173 nan 8.240 nan 0.000 0.454 179 I N 1.004 121.573 120.570 -0.002 0.000 2.127 179 I HA -0.230 3.939 4.170 -0.001 0.000 0.241 179 I C 2.624 178.739 176.117 -0.005 0.000 1.075 179 I CA 1.485 62.776 61.300 -0.014 0.000 1.334 179 I CB -0.303 37.671 38.000 -0.045 0.000 1.040 179 I HN 0.164 nan 8.210 nan 0.000 0.405 180 K N 1.231 121.632 120.400 0.002 0.000 2.097 180 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 180 K C 2.131 178.742 176.600 0.018 0.000 1.049 180 K CA 1.430 57.726 56.287 0.014 0.000 0.933 180 K CB 0.036 32.551 32.500 0.024 0.000 0.717 180 K HN 0.196 nan 8.250 nan 0.000 0.442 181 K N 0.455 120.865 120.400 0.017 0.000 2.097 181 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 181 K C 2.102 178.711 176.600 0.016 0.000 1.049 181 K CA 1.164 57.462 56.287 0.018 0.000 0.933 181 K CB -0.049 32.461 32.500 0.017 0.000 0.717 181 K HN 0.160 nan 8.250 nan 0.000 0.442 182 L N 0.337 121.568 121.223 0.013 0.000 2.056 182 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 182 L C 2.285 179.164 176.870 0.015 0.000 1.078 182 L CA 0.797 55.644 54.840 0.013 0.000 0.749 182 L CB -0.361 41.704 42.059 0.010 0.000 0.901 182 L HN -0.021 nan 8.230 nan 0.000 0.433 183 V N -0.081 119.842 119.914 0.015 0.000 2.343 183 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 183 V C 2.262 178.371 176.094 0.025 0.000 1.051 183 V CA 1.850 64.162 62.300 0.020 0.000 1.036 183 V CB -0.496 31.340 31.823 0.021 0.000 0.654 183 V HN 0.470 nan 8.190 nan 0.000 0.451 184 E N -0.315 119.900 120.200 0.025 0.000 2.265 184 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 184 E C 1.960 178.573 176.600 0.022 0.000 0.996 184 E CA 0.455 56.871 56.400 0.026 0.000 0.832 184 E CB -0.038 29.678 29.700 0.027 0.000 0.756 184 E HN 0.385 nan 8.360 nan 0.000 0.491 185 R N -0.354 120.157 120.500 0.019 0.000 2.334 185 R HA 0.092 4.431 4.340 -0.001 0.000 0.220 185 R C 0.948 177.258 176.300 0.017 0.000 0.917 185 R CA 0.610 56.720 56.100 0.017 0.000 1.073 185 R CB 0.432 30.741 30.300 0.015 0.000 1.056 185 R HN 0.264 nan 8.270 nan 0.000 0.506 186 G N 0.881 109.692 108.800 0.019 0.000 2.147 186 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 186 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 186 G C 0.104 175.015 174.900 0.019 0.000 1.005 186 G CA 0.241 45.353 45.100 0.020 0.000 0.713 186 G HN 0.151 nan 8.290 nan 0.000 0.515 187 V N 0.990 120.915 119.914 0.018 0.000 2.546 187 V HA 0.479 4.598 4.120 -0.001 0.000 0.284 187 V C 1.057 177.160 176.094 0.016 0.000 1.050 187 V CA -0.514 61.796 62.300 0.017 0.000 0.981 187 V CB 1.557 33.390 31.823 0.016 0.000 0.990 187 V HN 0.301 nan 8.190 nan 0.000 0.474 188 I N 5.171 125.751 120.570 0.016 0.000 2.363 188 I HA 0.193 4.362 4.170 -0.001 0.000 0.292 188 I C -0.112 176.011 176.117 0.011 0.000 1.075 188 I CA 0.252 61.560 61.300 0.013 0.000 1.333 188 I CB 0.929 38.936 38.000 0.012 0.000 1.415 188 I HN 0.289 nan 8.210 nan 0.000 0.502 189 V N 7.984 127.901 119.914 0.005 0.000 2.427 189 V HA 0.394 4.513 4.120 -0.001 0.000 0.286 189 V C 0.171 176.264 176.094 -0.002 0.000 1.034 189 V CA -0.587 61.714 62.300 0.001 0.000 0.893 189 V CB 1.660 33.477 31.823 -0.009 0.000 0.982 189 V HN 0.435 nan 8.190 nan 0.000 0.452 190 I N 4.397 124.974 120.570 0.011 0.000 2.321 190 I HA 0.731 4.900 4.170 -0.001 0.000 0.291 190 I C 0.360 176.478 176.117 0.001 0.000 0.998 190 I CA 0.281 61.597 61.300 0.027 0.000 1.227 190 I CB 1.300 39.341 38.000 0.067 0.000 1.368 190 I HN 0.790 nan 8.210 nan 0.000 0.466 191 A N 3.641 126.428 122.820 -0.056 0.000 2.593 191 A HA 0.662 4.981 4.320 -0.001 0.000 0.290 191 A C 0.322 177.790 177.584 -0.195 0.000 1.126 191 A CA -0.314 51.656 52.037 -0.113 0.000 0.695 191 A CB 1.554 20.461 19.000 -0.155 0.000 1.290 191 A HN 0.627 nan 8.150 nan 0.000 0.414 192 S N -1.107 114.469 115.700 -0.207 0.000 3.581 192 S HA -0.143 4.326 4.470 -0.001 0.000 0.354 192 S C 0.775 175.236 174.600 -0.232 0.000 1.059 192 S CA 1.202 59.290 58.200 -0.187 0.000 1.060 192 S CB -1.523 61.518 63.200 -0.265 0.000 0.908 192 S HN 2.465 nan 8.310 nan 0.000 0.475 193 G N 0.148 108.775 108.800 -0.288 0.000 2.340 193 G HA2 0.472 4.431 3.960 -0.001 0.000 0.245 193 G HA3 0.472 4.431 3.960 -0.001 0.000 0.245 193 G C 1.266 175.962 174.900 -0.339 0.000 1.294 193 G CA 0.171 44.872 45.100 -0.664 0.000 0.896 193 G HN 1.768 nan 8.290 nan 0.000 0.522 194 G N 0.577 109.150 108.800 -0.378 0.000 2.168 194 G HA2 0.145 4.104 3.960 -0.001 0.000 0.257 194 G HA3 0.145 4.104 3.960 -0.001 0.000 0.257 194 G C 1.442 176.294 174.900 -0.080 0.000 0.997 194 G CA 1.091 46.120 45.100 -0.118 0.000 0.708 194 G HN 2.595 nan 8.290 nan 0.000 0.520 195 G N -2.040 106.704 108.800 -0.094 0.000 2.175 195 G HA2 0.436 4.396 3.960 -0.001 0.000 0.244 195 G HA3 0.436 4.396 3.960 -0.001 0.000 0.244 195 G C 1.557 176.469 174.900 0.019 0.000 0.982 195 G CA 0.662 45.746 45.100 -0.027 0.000 0.641 195 G HN 2.954 nan 8.290 nan 0.000 0.527 196 G N -2.125 106.676 108.800 0.001 0.000 2.730 196 G HA2 0.232 4.191 3.960 -0.001 0.000 0.686 196 G HA3 0.232 4.191 3.960 -0.001 0.000 0.686 196 G C -0.135 174.788 174.900 0.039 0.000 1.343 196 G CA -0.045 45.081 45.100 0.044 0.000 0.826 196 G HN 1.498 nan 8.290 nan 0.000 0.582 197 V N 2.743 122.686 119.914 0.048 0.000 2.572 197 V HA 0.348 4.468 4.120 -0.001 0.000 0.291 197 V C -1.430 174.690 176.094 0.043 0.000 1.039 197 V CA -0.437 61.890 62.300 0.045 0.000 1.055 197 V CB 1.405 33.258 31.823 0.049 0.000 0.969 197 V HN 0.627 nan 8.190 nan 0.000 0.482 198 P HA 0.305 nan 4.420 nan 0.000 0.276 198 P C -0.875 176.461 177.300 0.060 0.000 1.235 198 P CA 0.125 63.257 63.100 0.052 0.000 0.772 198 P CB 0.917 32.658 31.700 0.068 0.000 0.871 199 V N 2.306 122.251 119.914 0.052 0.000 3.049 199 V HA 0.734 4.853 4.120 -0.001 0.000 0.309 199 V C -0.442 175.673 176.094 0.036 0.000 1.148 199 V CA -1.153 61.170 62.300 0.039 0.000 0.990 199 V CB 1.950 33.788 31.823 0.025 0.000 1.039 199 V HN 0.450 nan 8.190 nan 0.000 0.430 200 I N 0.590 121.167 120.570 0.011 0.000 3.023 200 I HA 0.731 4.900 4.170 -0.001 0.000 0.312 200 I C -0.972 175.137 176.117 -0.013 0.000 1.056 200 I CA -1.254 60.042 61.300 -0.007 0.000 1.033 200 I CB 2.203 40.166 38.000 -0.061 0.000 1.233 200 I HN 0.566 nan 8.210 nan 0.000 0.462 201 L N 2.176 123.390 121.223 -0.015 0.000 2.298 201 L HA 0.565 4.905 4.340 -0.001 0.000 0.284 201 L C -0.539 176.319 176.870 -0.020 0.000 1.013 201 L CA -0.220 54.612 54.840 -0.013 0.000 0.824 201 L CB 1.363 43.417 42.059 -0.008 0.000 1.221 201 L HN 0.698 nan 8.230 nan 0.000 0.418 202 E N 3.818 124.006 120.200 -0.020 0.000 2.255 202 E HA 0.176 4.526 4.350 -0.001 0.000 0.256 202 E C -1.060 175.531 176.600 -0.015 0.000 0.887 202 E CA -0.461 55.925 56.400 -0.023 0.000 0.782 202 E CB 0.880 30.561 29.700 -0.032 0.000 1.214 202 E HN 0.577 nan 8.360 nan 0.000 0.417 203 D N 3.701 124.094 120.400 -0.012 0.000 2.800 203 D HA -0.205 4.434 4.640 -0.001 0.000 0.232 203 D C 0.761 177.058 176.300 -0.006 0.000 1.137 203 D CA 1.596 55.591 54.000 -0.008 0.000 0.718 203 D CB -1.279 39.516 40.800 -0.009 0.000 1.084 203 D HN 0.990 nan 8.370 nan 0.000 0.432 204 G N 0.086 108.883 108.800 -0.005 0.000 2.212 204 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.266 204 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.266 204 G C 0.140 175.039 174.900 -0.002 0.000 0.978 204 G CA 0.739 45.838 45.100 -0.003 0.000 0.632 204 G HN 0.599 nan 8.290 nan 0.000 0.537 205 E N 0.216 120.414 120.200 -0.004 0.000 2.197 205 E HA 0.564 4.913 4.350 -0.001 0.000 0.281 205 E C 0.316 176.914 176.600 -0.004 0.000 0.995 205 E CA -0.943 55.456 56.400 -0.003 0.000 0.808 205 E CB 0.481 30.179 29.700 -0.005 0.000 1.093 205 E HN 0.323 nan 8.360 nan 0.000 0.394 206 I N 4.712 125.283 120.570 0.001 0.000 2.416 206 I HA 0.150 4.319 4.170 -0.001 0.000 0.288 206 I C 0.048 176.167 176.117 0.003 0.000 1.051 206 I CA 0.158 61.460 61.300 0.003 0.000 1.375 206 I CB 0.632 38.638 38.000 0.009 0.000 1.407 206 I HN 0.301 nan 8.210 nan 0.000 0.516 207 K N 4.642 125.041 120.400 -0.001 0.000 2.397 207 K HA 0.485 4.804 4.320 -0.001 0.000 0.253 207 K C -0.066 176.538 176.600 0.007 0.000 0.932 207 K CA -0.715 55.572 56.287 -0.001 0.000 0.795 207 K CB 2.150 34.641 32.500 -0.015 0.000 1.159 207 K HN 0.726 nan 8.250 nan 0.000 0.424 208 G N 1.135 109.946 108.800 0.018 0.000 2.527 208 G HA2 0.398 4.357 3.960 -0.001 0.000 0.248 208 G HA3 0.398 4.357 3.960 -0.001 0.000 0.248 208 G C -0.140 174.778 174.900 0.030 0.000 1.231 208 G CA -0.376 44.742 45.100 0.030 0.000 0.838 208 G HN 0.376 nan 8.290 nan 0.000 0.570 209 V N -0.914 119.031 119.914 0.051 0.000 3.040 209 V HA 0.656 4.775 4.120 -0.001 0.000 0.312 209 V C -0.414 175.732 176.094 0.087 0.000 1.115 209 V CA -1.342 61.000 62.300 0.070 0.000 0.998 209 V CB 2.224 34.106 31.823 0.098 0.000 1.042 209 V HN 0.721 nan 8.190 nan 0.000 0.433 210 E N 1.926 122.178 120.200 0.086 0.000 2.044 210 E HA 0.707 5.056 4.350 -0.001 0.000 0.282 210 E C -0.127 176.504 176.600 0.051 0.000 1.031 210 E CA -0.056 56.373 56.400 0.047 0.000 0.824 210 E CB 1.439 31.147 29.700 0.013 0.000 1.076 210 E HN 1.149 nan 8.360 nan 0.000 0.395 211 A N 2.046 124.881 122.820 0.026 0.000 2.540 211 A HA 0.557 4.876 4.320 -0.001 0.000 0.291 211 A C -1.154 176.411 177.584 -0.032 0.000 1.083 211 A CA -0.786 51.246 52.037 -0.007 0.000 0.650 211 A CB 1.115 20.130 19.000 0.025 0.000 1.292 211 A HN 0.341 nan 8.150 nan 0.000 0.435 212 V N -1.113 118.765 119.914 -0.060 0.000 2.555 212 V HA 0.850 4.969 4.120 -0.001 0.000 0.302 212 V C -0.548 175.510 176.094 -0.060 0.000 1.038 212 V CA -0.614 61.656 62.300 -0.050 0.000 0.887 212 V CB 1.273 33.064 31.823 -0.053 0.000 0.991 212 V HN 0.721 nan 8.190 nan 0.000 0.434 213 I N 2.684 123.228 120.570 -0.043 0.000 2.378 213 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 213 I C -0.166 175.928 176.117 -0.038 0.000 0.992 213 I CA -0.390 60.882 61.300 -0.048 0.000 1.154 213 I CB 1.722 39.700 38.000 -0.037 0.000 1.315 213 I HN 0.837 nan 8.210 nan 0.000 0.448 214 D N 4.908 125.285 120.400 -0.039 0.000 2.472 214 D HA -0.058 4.581 4.640 -0.001 0.000 0.248 214 D C 1.186 177.475 176.300 -0.019 0.000 1.174 214 D CA 0.127 54.111 54.000 -0.026 0.000 0.883 214 D CB 0.969 41.758 40.800 -0.019 0.000 1.149 214 D HN 0.505 nan 8.370 nan 0.000 0.488 215 K N 2.285 122.673 120.400 -0.019 0.000 2.365 215 K HA -0.083 4.236 4.320 -0.001 0.000 0.199 215 K C 0.715 177.322 176.600 0.012 0.000 1.045 215 K CA 1.152 57.425 56.287 -0.023 0.000 0.962 215 K CB 0.246 32.718 32.500 -0.047 0.000 0.759 215 K HN 0.330 nan 8.250 nan 0.000 0.469 216 D N 0.705 121.125 120.400 0.033 0.000 2.216 216 D HA 0.031 4.670 4.640 -0.001 0.000 0.208 216 D C 1.908 178.268 176.300 0.101 0.000 0.960 216 D CA 0.857 54.929 54.000 0.120 0.000 0.861 216 D CB 0.031 40.888 40.800 0.094 0.000 0.985 216 D HN 0.186 nan 8.370 nan 0.000 0.493 217 L N 0.992 122.227 121.223 0.019 0.000 2.093 217 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 217 L C 2.536 179.362 176.870 -0.073 0.000 1.085 217 L CA 1.018 55.834 54.840 -0.040 0.000 0.755 217 L CB -0.373 41.660 42.059 -0.043 0.000 0.904 217 L HN -0.044 nan 8.230 nan 0.000 0.435 218 A N 0.241 123.042 122.820 -0.031 0.000 2.014 218 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 218 A C 2.395 180.003 177.584 0.039 0.000 1.163 218 A CA 1.382 53.423 52.037 0.006 0.000 0.652 218 A CB -0.999 18.033 19.000 0.054 0.000 0.808 218 A HN 0.426 nan 8.150 nan 0.000 0.449 219 G N -0.434 108.364 108.800 -0.003 0.000 2.418 219 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 219 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 219 G C 1.507 176.225 174.900 -0.303 0.000 1.158 219 G CA 1.028 46.126 45.100 -0.003 0.000 0.771 219 G HN 0.499 nan 8.290 nan 0.000 0.545 220 E N 0.775 120.635 120.200 -0.566 0.000 2.150 220 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 220 E C 2.214 178.490 176.600 -0.540 0.000 0.985 220 E CA 0.738 56.529 56.400 -1.014 0.000 0.814 220 E CB -0.103 29.102 29.700 -0.825 0.000 0.752 220 E HN 0.183 nan 8.360 nan 0.000 0.466 221 K N 0.623 120.849 120.400 -0.290 0.000 2.155 221 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 221 K C 2.205 178.728 176.600 -0.129 0.000 1.052 221 K CA 0.325 56.484 56.287 -0.212 0.000 0.948 221 K CB -0.516 31.899 32.500 -0.142 0.000 0.728 221 K HN 0.170 nan 8.250 nan 0.000 0.448 222 L N 1.271 122.470 121.223 -0.040 0.000 2.083 222 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 222 L C 2.126 178.884 176.870 -0.186 0.000 1.083 222 L CA 1.767 56.541 54.840 -0.111 0.000 0.752 222 L CB -0.737 41.198 42.059 -0.206 0.000 0.899 222 L HN 0.120 nan 8.230 nan 0.000 0.433 223 A N -0.859 121.787 122.820 -0.290 0.000 1.930 223 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 223 A C 2.143 179.505 177.584 -0.369 0.000 1.175 223 A CA 1.659 53.523 52.037 -0.287 0.000 0.627 223 A CB -0.553 18.125 19.000 -0.536 0.000 0.815 223 A HN 0.610 nan 8.150 nan 0.000 0.443 224 E N -0.235 119.584 120.200 -0.636 0.000 2.077 224 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 224 E C 1.927 178.301 176.600 -0.376 0.000 0.989 224 E CA 1.427 57.169 56.400 -1.097 0.000 0.800 224 E CB -0.197 28.802 29.700 -1.169 0.000 0.746 224 E HN 0.743 nan 8.360 nan 0.000 0.452 225 E N 0.312 120.391 120.200 -0.201 0.000 2.204 225 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 225 E C 1.890 178.488 176.600 -0.004 0.000 0.989 225 E CA 1.152 57.522 56.400 -0.049 0.000 0.824 225 E CB 0.204 29.899 29.700 -0.010 0.000 0.756 225 E HN 0.210 nan 8.360 nan 0.000 0.477 226 V N -1.513 118.389 119.914 -0.020 0.000 3.542 226 V HA 0.196 4.315 4.120 -0.001 0.000 0.296 226 V C 0.288 176.437 176.094 0.092 0.000 1.364 226 V CA -0.087 62.230 62.300 0.027 0.000 1.118 226 V CB -0.426 31.401 31.823 0.006 0.000 0.972 226 V HN 0.185 nan 8.190 nan 0.000 0.430 227 N N 0.938 119.727 118.700 0.148 0.000 2.738 227 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 227 N C 0.071 175.770 175.510 0.314 0.000 1.047 227 N CA 0.850 54.090 53.050 0.316 0.000 0.707 227 N CB -1.243 37.386 38.487 0.237 0.000 0.937 227 N HN 1.148 nan 8.380 nan 0.000 0.545 228 A N -0.088 122.915 122.820 0.305 0.000 2.386 228 A HA 0.262 4.581 4.320 -0.001 0.000 0.248 228 A C 1.150 179.048 177.584 0.523 0.000 1.082 228 A CA 0.254 52.480 52.037 0.315 0.000 0.789 228 A CB 0.369 19.487 19.000 0.197 0.000 1.025 228 A HN 0.425 nan 8.150 nan 0.000 0.490 229 D N 0.302 120.936 120.400 0.389 0.000 2.183 229 D HA 0.104 4.744 4.640 -0.001 0.000 0.205 229 D C 0.200 176.819 176.300 0.533 0.000 0.962 229 D CA 1.390 55.623 54.000 0.389 0.000 0.849 229 D CB 0.173 41.120 40.800 0.246 0.000 0.978 229 D HN 0.518 nan 8.370 nan 0.000 0.488 230 I N 0.044 120.859 120.570 0.407 0.000 2.582 230 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 230 I C -1.301 174.790 176.117 -0.042 0.000 1.066 230 I CA -1.032 60.428 61.300 0.267 0.000 1.053 230 I CB 2.764 40.849 38.000 0.141 0.000 1.241 230 I HN -0.266 nan 8.210 nan 0.000 0.421 231 F N 7.572 127.244 119.950 -0.463 0.000 2.460 231 F HA 0.646 5.173 4.527 -0.001 0.000 0.341 231 F C -0.919 174.693 175.800 -0.315 0.000 1.130 231 F CA -0.929 56.689 58.000 -0.637 0.000 0.962 231 F CB 1.587 39.823 39.000 -1.275 0.000 1.171 231 F HN 0.384 nan 8.300 nan 0.000 0.436 232 M N 8.414 127.596 119.600 -0.697 0.000 2.142 232 M HA 0.551 5.031 4.480 -0.001 0.000 0.299 232 M C -1.843 174.070 176.300 -0.646 0.000 0.960 232 M CA -0.352 54.611 55.300 -0.562 0.000 0.920 232 M CB 1.090 33.500 32.600 -0.317 0.000 1.541 232 M HN 0.551 nan 8.290 nan 0.000 0.429 233 I N 5.971 126.169 120.570 -0.619 0.000 2.342 233 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 233 I C -0.868 175.083 176.117 -0.277 0.000 1.010 233 I CA -0.496 60.535 61.300 -0.448 0.000 1.308 233 I CB 1.065 38.828 38.000 -0.396 0.000 1.400 233 I HN 0.638 nan 8.210 nan 0.000 0.488 234 L N 6.474 127.561 121.223 -0.227 0.000 2.287 234 L HA 0.518 4.857 4.340 -0.001 0.000 0.287 234 L C 0.173 176.925 176.870 -0.197 0.000 1.022 234 L CA -0.054 54.672 54.840 -0.190 0.000 0.814 234 L CB 1.645 43.604 42.059 -0.167 0.000 1.217 234 L HN 0.628 nan 8.230 nan 0.000 0.420 235 T N -0.883 113.534 114.554 -0.227 0.000 2.573 235 T HA 0.233 4.582 4.350 -0.001 0.000 0.259 235 T C -0.346 174.098 174.700 -0.427 0.000 0.886 235 T CA -0.212 61.745 62.100 -0.237 0.000 1.110 235 T CB 1.358 70.139 68.868 -0.146 0.000 1.421 235 T HN 0.729 nan 8.240 nan 0.000 0.523 236 D N 0.642 120.869 120.400 -0.288 0.000 2.402 236 D HA 0.229 4.868 4.640 -0.001 0.000 0.216 236 D C 0.370 176.669 176.300 -0.002 0.000 1.128 236 D CA -0.068 53.745 54.000 -0.312 0.000 0.833 236 D CB -0.346 40.392 40.800 -0.103 0.000 0.971 236 D HN 0.437 nan 8.370 nan 0.000 0.503 237 V N -2.978 116.945 119.914 0.014 0.000 2.962 237 V HA 0.550 4.669 4.120 -0.001 0.000 0.313 237 V C -0.437 175.704 176.094 0.077 0.000 1.099 237 V CA -1.217 61.153 62.300 0.117 0.000 0.971 237 V CB 1.672 33.622 31.823 0.212 0.000 1.028 237 V HN -0.123 nan 8.190 nan 0.000 0.430 238 N N 1.744 120.423 118.700 -0.035 0.000 3.091 238 N HA 0.577 5.316 4.740 -0.001 0.000 0.301 238 N C 0.195 175.737 175.510 0.053 0.000 1.325 238 N CA 1.386 54.419 53.050 -0.028 0.000 1.143 238 N CB -0.160 38.252 38.487 -0.126 0.000 1.450 238 N HN 1.517 nan 8.380 nan 0.000 0.542 239 G N -0.716 108.187 108.800 0.172 0.000 2.298 239 G HA2 0.325 4.284 3.960 -0.001 0.000 0.309 239 G HA3 0.325 4.284 3.960 -0.001 0.000 0.309 239 G C -1.601 173.476 174.900 0.296 0.000 1.279 239 G CA -0.430 44.799 45.100 0.214 0.000 1.042 239 G HN 0.450 nan 8.290 nan 0.000 0.480 240 A N -0.774 122.143 122.820 0.160 0.000 2.337 240 A HA 1.051 5.370 4.320 -0.001 0.000 0.329 240 A C 0.328 177.888 177.584 -0.041 0.000 1.146 240 A CA 0.715 52.759 52.037 0.011 0.000 0.800 240 A CB 1.300 20.173 19.000 -0.211 0.000 1.220 240 A HN 2.491 nan 8.150 nan 0.000 0.472 241 A N 2.027 124.667 122.820 -0.301 0.000 2.350 241 A HA 0.712 5.031 4.320 -0.001 0.000 0.324 241 A C -0.443 176.938 177.584 -0.339 0.000 1.118 241 A CA -0.547 51.130 52.037 -0.599 0.000 0.783 241 A CB 0.655 18.807 19.000 -1.413 0.000 1.236 241 A HN 0.822 nan 8.150 nan 0.000 0.457 242 L N 1.240 122.179 121.223 -0.474 0.000 2.395 242 L HA 0.286 4.625 4.340 -0.001 0.000 0.269 242 L C -0.320 176.341 176.870 -0.348 0.000 1.133 242 L CA -0.467 53.881 54.840 -0.819 0.000 0.812 242 L CB 0.083 41.529 42.059 -1.022 0.000 1.125 242 L HN 0.868 nan 8.230 nan 0.000 0.452 243 Y N 0.553 120.852 120.300 -0.002 0.000 3.108 243 Y HA -0.301 4.248 4.550 -0.001 0.000 0.208 243 Y C 0.129 175.998 175.900 -0.051 0.000 1.245 243 Y CA 0.240 58.350 58.100 0.016 0.000 1.171 243 Y CB -2.868 35.576 38.460 -0.027 0.000 1.331 243 Y HN 0.403 nan 8.280 nan 0.000 0.534 244 Y N 1.437 121.672 120.300 -0.108 0.000 2.805 244 Y HA 0.301 4.851 4.550 -0.001 0.000 0.331 244 Y C 1.394 177.267 175.900 -0.045 0.000 1.241 244 Y CA 1.143 59.149 58.100 -0.156 0.000 1.546 244 Y CB 0.424 38.777 38.460 -0.179 0.000 1.248 244 Y HN 0.574 nan 8.280 nan 0.000 0.559 245 G N 3.234 111.720 108.800 -0.522 0.000 2.179 245 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 245 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 245 G C 0.233 175.032 174.900 -0.168 0.000 0.977 245 G CA 0.541 45.386 45.100 -0.425 0.000 0.641 245 G HN 1.165 nan 8.290 nan 0.000 0.533 246 T N -3.511 110.991 114.554 -0.087 0.000 2.841 246 T HA 0.682 5.031 4.350 -0.001 0.000 0.276 246 T C 0.965 175.642 174.700 -0.037 0.000 1.003 246 T CA 0.346 62.419 62.100 -0.044 0.000 0.995 246 T CB 1.693 70.555 68.868 -0.011 0.000 1.260 246 T HN 0.044 nan 8.240 nan 0.000 0.581 247 E N -0.085 120.087 120.200 -0.047 0.000 2.268 247 E HA -0.038 4.311 4.350 -0.001 0.000 0.195 247 E C 1.433 177.997 176.600 -0.059 0.000 0.995 247 E CA 0.771 57.143 56.400 -0.046 0.000 0.836 247 E CB -0.042 29.627 29.700 -0.053 0.000 0.763 247 E HN 0.527 nan 8.360 nan 0.000 0.491 248 K N 1.112 121.452 120.400 -0.099 0.000 2.417 248 K HA 0.042 4.362 4.320 -0.001 0.000 0.196 248 K C 0.176 176.773 176.600 -0.005 0.000 1.023 248 K CA -0.112 56.083 56.287 -0.152 0.000 1.122 248 K CB 0.285 32.487 32.500 -0.497 0.000 0.850 248 K HN 0.069 nan 8.250 nan 0.000 0.521 249 E N 2.005 122.217 120.200 0.019 0.000 2.529 249 E HA -0.125 4.224 4.350 -0.001 0.000 0.259 249 E C -0.634 175.958 176.600 -0.013 0.000 0.966 249 E CA 0.568 56.970 56.400 0.003 0.000 0.937 249 E CB 0.447 30.128 29.700 -0.033 0.000 0.923 249 E HN 0.018 nan 8.360 nan 0.000 0.468 250 Q N 4.400 124.142 119.800 -0.096 0.000 2.274 250 Q HA 0.151 4.490 4.340 -0.001 0.000 0.268 250 Q C -1.500 174.403 176.000 -0.162 0.000 1.015 250 Q CA -0.466 55.304 55.803 -0.054 0.000 0.775 250 Q CB 1.075 29.798 28.738 -0.024 0.000 1.256 250 Q HN 0.547 nan 8.270 nan 0.000 0.442 251 W N 3.456 124.777 121.300 0.034 0.000 2.311 251 W HA 0.310 4.969 4.660 -0.002 0.000 0.310 251 W C 0.310 176.838 176.519 0.016 0.000 1.274 251 W CA -0.253 57.115 57.345 0.038 0.000 1.215 251 W CB 0.520 30.009 29.460 0.048 0.000 1.227 251 W HN 0.397 nan 8.180 nan 0.000 0.523 252 L N 5.304 126.628 121.223 0.168 0.000 2.410 252 L HA 0.244 4.583 4.340 -0.001 0.000 0.273 252 L C 1.144 178.100 176.870 0.143 0.000 1.144 252 L CA -0.043 54.865 54.840 0.114 0.000 0.863 252 L CB 0.409 42.515 42.059 0.078 0.000 1.140 252 L HN 0.609 nan 8.230 nan 0.000 0.463 253 R N 1.841 122.410 120.500 0.115 0.000 1.728 253 R HA 0.251 4.590 4.340 -0.001 0.000 0.126 253 R C -0.167 176.181 176.300 0.079 0.000 2.075 253 R CA -0.614 55.542 56.100 0.093 0.000 1.805 253 R CB 0.082 30.430 30.300 0.080 0.000 1.352 253 R HN 0.533 nan 8.270 nan 0.000 0.493 254 E N 1.268 121.511 120.200 0.072 0.000 2.338 254 E HA 0.248 4.597 4.350 -0.001 0.000 0.272 254 E C -1.320 175.332 176.600 0.086 0.000 1.029 254 E CA -0.133 56.308 56.400 0.070 0.000 0.872 254 E CB 1.832 31.567 29.700 0.059 0.000 1.015 254 E HN -0.008 nan 8.360 nan 0.000 0.417 255 V N 3.645 123.612 119.914 0.089 0.000 2.888 255 V HA 0.282 4.401 4.120 -0.001 0.000 0.309 255 V C -1.311 174.834 176.094 0.084 0.000 1.114 255 V CA -0.874 61.495 62.300 0.114 0.000 0.940 255 V CB 2.001 33.923 31.823 0.164 0.000 1.021 255 V HN 0.521 nan 8.190 nan 0.000 0.426 256 K N 3.506 123.947 120.400 0.068 0.000 2.098 256 K HA 0.362 4.682 4.320 -0.001 0.000 0.261 256 K C 0.754 177.369 176.600 0.025 0.000 0.987 256 K CA -0.190 56.120 56.287 0.039 0.000 0.916 256 K CB 2.036 34.548 32.500 0.021 0.000 1.039 256 K HN 0.541 nan 8.250 nan 0.000 0.455 257 V N 1.815 121.740 119.914 0.019 0.000 2.469 257 V HA -0.275 3.844 4.120 -0.001 0.000 0.251 257 V C 2.269 178.355 176.094 -0.014 0.000 1.064 257 V CA 2.547 64.853 62.300 0.011 0.000 1.066 257 V CB -0.323 31.507 31.823 0.012 0.000 0.667 257 V HN 0.914 nan 8.190 nan 0.000 0.461 258 E N -0.074 120.110 120.200 -0.027 0.000 2.077 258 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 258 E C 2.003 178.541 176.600 -0.104 0.000 0.989 258 E CA 1.978 58.349 56.400 -0.048 0.000 0.800 258 E CB -0.253 29.423 29.700 -0.040 0.000 0.746 258 E HN 0.694 nan 8.360 nan 0.000 0.452 259 E N -0.062 120.052 120.200 -0.144 0.000 2.072 259 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 259 E C 1.836 178.152 176.600 -0.473 0.000 0.985 259 E CA 0.922 57.105 56.400 -0.361 0.000 0.801 259 E CB -0.220 29.316 29.700 -0.274 0.000 0.750 259 E HN 0.258 nan 8.360 nan 0.000 0.452 260 L N 0.756 121.911 121.223 -0.114 0.000 2.141 260 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 260 L C 1.905 178.850 176.870 0.125 0.000 1.094 260 L CA 1.613 56.511 54.840 0.095 0.000 0.763 260 L CB -0.125 42.001 42.059 0.112 0.000 0.908 260 L HN -0.033 nan 8.230 nan 0.000 0.437 261 R N -0.500 120.021 120.500 0.034 0.000 2.081 261 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 261 R C 2.335 178.706 176.300 0.118 0.000 1.131 261 R CA 1.562 57.712 56.100 0.083 0.000 0.960 261 R CB -0.391 29.921 30.300 0.020 0.000 0.856 261 R HN 0.330 nan 8.270 nan 0.000 0.436 262 K N 0.190 120.574 120.400 -0.027 0.000 2.063 262 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 262 K C 1.846 178.502 176.600 0.093 0.000 1.048 262 K CA 1.593 57.862 56.287 -0.031 0.000 0.928 262 K CB -0.110 32.290 32.500 -0.167 0.000 0.713 262 K HN 0.132 nan 8.250 nan 0.000 0.442 263 Y N -0.335 120.089 120.300 0.205 0.000 2.181 263 Y HA -0.224 4.325 4.550 -0.002 0.000 0.288 263 Y C 2.309 178.384 175.900 0.292 0.000 1.146 263 Y CA 1.024 59.268 58.100 0.240 0.000 1.164 263 Y CB -1.252 37.351 38.460 0.237 0.000 0.982 263 Y HN 0.205 nan 8.280 nan 0.000 0.515 264 Y N 1.230 121.802 120.300 0.454 0.000 2.165 264 Y HA -0.252 4.297 4.550 -0.002 0.000 0.286 264 Y C 2.118 178.115 175.900 0.161 0.000 1.155 264 Y CA 2.009 60.347 58.100 0.397 0.000 1.164 264 Y CB -0.322 38.322 38.460 0.308 0.000 0.978 264 Y HN 0.206 nan 8.280 nan 0.000 0.513 265 E N -0.136 120.189 120.200 0.208 0.000 2.204 265 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 265 E C 1.767 178.332 176.600 -0.058 0.000 0.990 265 E CA 1.298 57.727 56.400 0.048 0.000 0.821 265 E CB -0.134 29.629 29.700 0.104 0.000 0.750 265 E HN 0.654 nan 8.360 nan 0.000 0.477 266 E N -0.417 119.752 120.200 -0.052 0.000 2.478 266 E HA -0.043 4.306 4.350 -0.001 0.000 0.198 266 E C 1.020 177.382 176.600 -0.396 0.000 1.046 266 E CA 0.357 56.645 56.400 -0.187 0.000 0.870 266 E CB 0.123 29.726 29.700 -0.163 0.000 0.818 266 E HN 0.380 nan 8.360 nan 0.000 0.527 267 G N 1.139 109.708 108.800 -0.386 0.000 2.136 267 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.242 267 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.242 267 G C 0.511 175.087 174.900 -0.540 0.000 0.989 267 G CA 0.349 45.195 45.100 -0.424 0.000 0.682 267 G HN 0.419 nan 8.290 nan 0.000 0.522 268 H N -1.083 117.569 119.070 -0.697 0.000 2.457 268 H HA 0.058 4.613 4.556 -0.001 0.000 0.294 268 H C 0.587 175.482 175.328 -0.722 0.000 1.064 268 H CA 1.074 56.595 56.048 -0.878 0.000 1.330 268 H CB 0.069 28.975 29.762 -1.427 0.000 1.395 268 H HN 0.455 nan 8.280 nan 0.000 0.541 269 F N 2.103 122.036 119.950 -0.029 0.000 2.334 269 F HA 0.271 4.797 4.527 -0.002 0.000 0.367 269 F C 0.704 176.466 175.800 -0.064 0.000 1.115 269 F CA -1.071 56.905 58.000 -0.039 0.000 1.116 269 F CB 0.609 39.636 39.000 0.044 0.000 1.230 269 F HN -0.317 nan 8.300 nan 0.000 0.484 270 K N 1.717 122.162 120.400 0.075 0.000 2.489 270 K HA 0.186 4.505 4.320 -0.001 0.000 0.278 270 K C 1.140 177.763 176.600 0.039 0.000 1.000 270 K CA 0.235 56.538 56.287 0.027 0.000 1.012 270 K CB 0.772 33.292 32.500 0.034 0.000 0.903 270 K HN 0.788 nan 8.250 nan 0.000 0.485 271 A N 3.249 126.076 122.820 0.012 0.000 1.978 271 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 271 A C 1.820 179.420 177.584 0.027 0.000 1.170 271 A CA 1.929 53.979 52.037 0.023 0.000 0.636 271 A CB -0.451 18.547 19.000 -0.003 0.000 0.810 271 A HN 0.884 nan 8.150 nan 0.000 0.448 272 G N -1.537 107.274 108.800 0.018 0.000 3.314 272 G HA2 0.359 4.318 3.960 -0.001 0.000 0.238 272 G HA3 0.359 4.318 3.960 -0.001 0.000 0.238 272 G C 0.804 175.712 174.900 0.015 0.000 1.184 272 G CA 1.146 46.254 45.100 0.013 0.000 0.806 272 G HN 0.817 nan 8.290 nan 0.000 0.536 273 S N -1.111 114.602 115.700 0.022 0.000 5.461 273 S HA 0.150 4.619 4.470 -0.001 0.000 0.132 273 S C 1.512 176.117 174.600 0.009 0.000 1.056 273 S CA 0.361 58.566 58.200 0.009 0.000 1.361 273 S CB -0.098 63.105 63.200 0.005 0.000 2.077 273 S HN 0.000 nan 8.310 nan 0.000 0.692 274 M N 3.416 123.025 119.600 0.015 0.000 2.506 274 M HA 0.426 4.905 4.480 -0.001 0.000 0.260 274 M C 1.740 178.086 176.300 0.076 0.000 1.104 274 M CA 1.212 56.520 55.300 0.015 0.000 1.112 274 M CB -1.077 31.527 32.600 0.007 0.000 1.401 274 M HN 0.606 nan 8.290 nan 0.000 0.473 275 G N 1.099 109.990 108.800 0.152 0.000 2.459 275 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 275 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 275 G C -0.995 174.051 174.900 0.243 0.000 1.183 275 G CA 0.626 45.885 45.100 0.265 0.000 0.776 275 G HN 0.407 nan 8.290 nan 0.000 0.552 276 P HA 0.025 nan 4.420 nan 0.000 0.223 276 P C 1.488 178.814 177.300 0.044 0.000 1.151 276 P CA 1.070 64.221 63.100 0.085 0.000 0.787 276 P CB 0.042 31.771 31.700 0.049 0.000 0.788 277 K N -0.413 119.999 120.400 0.019 0.000 2.057 277 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 277 K C 1.995 178.568 176.600 -0.044 0.000 1.050 277 K CA 1.086 57.363 56.287 -0.017 0.000 0.935 277 K CB -0.746 31.714 32.500 -0.066 0.000 0.715 277 K HN -0.016 nan 8.250 nan 0.000 0.439 278 V N 1.669 121.518 119.914 -0.108 0.000 2.548 278 V HA -0.184 3.935 4.120 -0.001 0.000 0.249 278 V C 2.115 178.114 176.094 -0.158 0.000 1.055 278 V CA 1.058 63.242 62.300 -0.193 0.000 1.065 278 V CB -0.282 31.287 31.823 -0.423 0.000 0.681 278 V HN 0.237 nan 8.190 nan 0.000 0.462 279 L N 1.087 122.209 121.223 -0.169 0.000 2.042 279 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 279 L C 2.433 179.229 176.870 -0.122 0.000 1.076 279 L CA 2.457 57.116 54.840 -0.303 0.000 0.749 279 L CB -0.856 41.035 42.059 -0.280 0.000 0.893 279 L HN 0.225 nan 8.230 nan 0.000 0.432 280 A N -0.657 122.155 122.820 -0.013 0.000 1.930 280 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 280 A C 2.438 180.123 177.584 0.169 0.000 1.175 280 A CA 1.594 53.667 52.037 0.060 0.000 0.627 280 A CB -1.090 18.023 19.000 0.188 0.000 0.815 280 A HN 0.568 nan 8.150 nan 0.000 0.443 281 A N -0.057 122.879 122.820 0.194 0.000 1.933 281 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 281 A C 2.095 179.776 177.584 0.162 0.000 1.175 281 A CA 1.449 53.628 52.037 0.236 0.000 0.628 281 A CB -0.571 18.487 19.000 0.097 0.000 0.814 281 A HN 0.493 nan 8.150 nan 0.000 0.444 282 I N -0.918 119.674 120.570 0.037 0.000 2.179 282 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 282 I C 2.773 178.907 176.117 0.028 0.000 1.088 282 I CA 1.438 62.739 61.300 0.002 0.000 1.357 282 I CB -0.317 37.625 38.000 -0.097 0.000 1.051 282 I HN 0.275 nan 8.210 nan 0.000 0.409 283 R N -0.235 120.271 120.500 0.011 0.000 2.105 283 R HA -0.204 4.136 4.340 -0.001 0.000 0.239 283 R C 2.316 178.684 176.300 0.113 0.000 1.135 283 R CA 1.594 57.712 56.100 0.029 0.000 0.967 283 R CB -0.436 29.849 30.300 -0.025 0.000 0.861 283 R HN 0.244 nan 8.270 nan 0.000 0.442 284 F N 1.298 121.243 119.950 -0.009 0.000 2.186 284 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 284 F C 1.915 177.841 175.800 0.210 0.000 1.090 284 F CA 1.063 59.099 58.000 0.060 0.000 1.307 284 F CB -0.019 39.004 39.000 0.039 0.000 1.019 284 F HN -0.125 nan 8.300 nan 0.000 0.489 285 I N 0.327 120.962 120.570 0.107 0.000 2.353 285 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 285 I C 2.179 178.271 176.117 -0.042 0.000 1.119 285 I CA 1.194 62.486 61.300 -0.013 0.000 1.417 285 I CB -1.494 36.537 38.000 0.053 0.000 1.078 285 I HN 0.239 nan 8.210 nan 0.000 0.421 286 E N -0.429 119.775 120.200 0.006 0.000 2.204 286 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 286 E C 2.003 178.604 176.600 0.001 0.000 0.990 286 E CA 1.167 57.564 56.400 -0.005 0.000 0.821 286 E CB -0.273 29.433 29.700 0.011 0.000 0.750 286 E HN 0.625 nan 8.360 nan 0.000 0.477 287 W N 0.528 121.731 121.300 -0.162 0.000 2.595 287 W HA -0.023 4.636 4.660 -0.001 0.000 0.257 287 W C 1.103 177.497 176.519 -0.208 0.000 1.267 287 W CA 1.479 58.723 57.345 -0.169 0.000 1.300 287 W CB 0.355 29.716 29.460 -0.165 0.000 1.120 287 W HN 0.075 nan 8.180 nan 0.000 0.618 288 G N -0.120 108.442 108.800 -0.396 0.000 2.164 288 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.154 288 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.154 288 G C 0.540 175.104 174.900 -0.560 0.000 1.014 288 G CA -0.418 44.336 45.100 -0.576 0.000 0.683 288 G HN 0.647 nan 8.290 nan 0.000 0.500 289 G N 0.103 108.560 108.800 -0.572 0.000 2.606 289 G HA2 0.491 4.450 3.960 -0.001 0.000 0.252 289 G HA3 0.491 4.450 3.960 -0.001 0.000 0.252 289 G C 0.860 175.652 174.900 -0.180 0.000 1.206 289 G CA 0.619 45.336 45.100 -0.638 0.000 0.861 289 G HN 0.713 nan 8.290 nan 0.000 0.561 290 E N -0.592 119.643 120.200 0.059 0.000 2.170 290 E HA 0.051 4.400 4.350 -0.001 0.000 0.191 290 E C 1.075 177.761 176.600 0.143 0.000 0.981 290 E CA 0.238 56.690 56.400 0.086 0.000 0.830 290 E CB 0.370 30.130 29.700 0.100 0.000 0.775 290 E HN 0.394 nan 8.360 nan 0.000 0.470 291 R N -0.055 120.614 120.500 0.280 0.000 2.594 291 R HA 0.575 4.915 4.340 -0.001 0.000 0.265 291 R C -2.048 174.469 176.300 0.362 0.000 1.070 291 R CA -0.131 56.116 56.100 0.245 0.000 0.909 291 R CB 2.096 32.495 30.300 0.165 0.000 1.243 291 R HN 0.144 nan 8.270 nan 0.000 0.455 292 A N 4.702 127.691 122.820 0.281 0.000 2.374 292 A HA 0.804 5.123 4.320 -0.001 0.000 0.317 292 A C -0.979 176.639 177.584 0.057 0.000 1.094 292 A CA -0.766 51.406 52.037 0.226 0.000 0.765 292 A CB 1.051 20.248 19.000 0.328 0.000 1.268 292 A HN 0.603 nan 8.150 nan 0.000 0.438 293 I N 1.346 121.870 120.570 -0.077 0.000 2.647 293 I HA 0.460 4.629 4.170 -0.001 0.000 0.295 293 I C -1.096 174.924 176.117 -0.161 0.000 1.078 293 I CA -0.370 60.870 61.300 -0.099 0.000 1.048 293 I CB 2.232 40.164 38.000 -0.113 0.000 1.239 293 I HN 0.489 nan 8.210 nan 0.000 0.421 294 I N 4.864 125.369 120.570 -0.108 0.000 2.439 294 I HA 0.771 4.940 4.170 -0.001 0.000 0.285 294 I C -0.258 175.819 176.117 -0.067 0.000 1.021 294 I CA -0.186 61.044 61.300 -0.116 0.000 1.091 294 I CB 1.779 39.719 38.000 -0.101 0.000 1.242 294 I HN 0.699 nan 8.210 nan 0.000 0.439 295 A N 4.661 127.432 122.820 -0.082 0.000 2.588 295 A HA 0.529 4.848 4.320 -0.001 0.000 0.290 295 A C -1.415 176.148 177.584 -0.036 0.000 1.136 295 A CA -0.568 51.445 52.037 -0.039 0.000 0.681 295 A CB 1.479 20.453 19.000 -0.043 0.000 1.282 295 A HN 0.692 nan 8.150 nan 0.000 0.421 296 H N 0.696 119.718 119.070 -0.080 0.000 2.683 296 H HA 0.194 4.749 4.556 -0.001 0.000 0.339 296 H C 1.278 176.557 175.328 -0.082 0.000 1.081 296 H CA 0.394 56.394 56.048 -0.079 0.000 1.432 296 H CB 1.359 31.070 29.762 -0.085 0.000 1.462 296 H HN 0.679 nan 8.280 nan 0.000 0.557 297 L N 4.581 125.679 121.223 -0.209 0.000 2.064 297 L HA -0.247 4.092 4.340 -0.001 0.000 0.216 297 L C 1.795 178.732 176.870 0.111 0.000 1.077 297 L CA 2.042 56.857 54.840 -0.041 0.000 0.766 297 L CB -0.419 41.562 42.059 -0.130 0.000 0.890 297 L HN 0.746 nan 8.230 nan 0.000 0.435 298 E N -0.864 119.574 120.200 0.398 0.000 2.418 298 E HA -0.120 4.229 4.350 -0.001 0.000 0.197 298 E C 0.827 177.445 176.600 0.030 0.000 1.026 298 E CA 0.532 57.010 56.400 0.131 0.000 0.862 298 E CB 0.027 29.747 29.700 0.034 0.000 0.799 298 E HN 0.539 nan 8.360 nan 0.000 0.518 299 K N -0.086 120.341 120.400 0.045 0.000 2.726 299 K HA 0.292 4.611 4.320 -0.001 0.000 0.209 299 K C 0.983 177.570 176.600 -0.022 0.000 1.082 299 K CA -0.124 56.156 56.287 -0.011 0.000 1.081 299 K CB 1.125 33.611 32.500 -0.022 0.000 0.830 299 K HN -0.034 nan 8.250 nan 0.000 0.470 300 A N 0.662 123.464 122.820 -0.030 0.000 1.933 300 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 300 A C 2.118 179.650 177.584 -0.085 0.000 1.175 300 A CA 1.391 53.387 52.037 -0.068 0.000 0.628 300 A CB -0.292 18.661 19.000 -0.078 0.000 0.814 300 A HN 0.122 nan 8.150 nan 0.000 0.444 301 V N 0.074 119.950 119.914 -0.064 0.000 2.307 301 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 301 V C 2.402 178.468 176.094 -0.047 0.000 1.045 301 V CA 2.319 64.582 62.300 -0.061 0.000 1.024 301 V CB -0.974 30.830 31.823 -0.032 0.000 0.651 301 V HN 0.637 nan 8.190 nan 0.000 0.449 302 E N 1.024 121.204 120.200 -0.034 0.000 2.118 302 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 302 E C 2.188 178.771 176.600 -0.028 0.000 0.992 302 E CA 1.484 57.870 56.400 -0.024 0.000 0.804 302 E CB -0.532 29.154 29.700 -0.025 0.000 0.741 302 E HN 0.599 nan 8.360 nan 0.000 0.458 303 A N 0.728 123.521 122.820 -0.045 0.000 1.897 303 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 303 A C 2.129 179.676 177.584 -0.062 0.000 1.181 303 A CA 0.991 52.999 52.037 -0.049 0.000 0.620 303 A CB -0.519 18.445 19.000 -0.060 0.000 0.821 303 A HN 0.262 nan 8.150 nan 0.000 0.443 304 L N 0.274 121.434 121.223 -0.105 0.000 2.141 304 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 304 L C 1.775 178.610 176.870 -0.059 0.000 1.094 304 L CA 1.977 56.725 54.840 -0.152 0.000 0.763 304 L CB -0.519 41.346 42.059 -0.324 0.000 0.908 304 L HN 0.487 nan 8.230 nan 0.000 0.437 305 E N -0.642 119.547 120.200 -0.019 0.000 2.511 305 E HA 0.110 4.459 4.350 -0.001 0.000 0.196 305 E C 1.241 177.862 176.600 0.036 0.000 1.066 305 E CA 0.519 56.945 56.400 0.043 0.000 0.871 305 E CB -0.149 29.579 29.700 0.046 0.000 0.863 305 E HN 0.647 nan 8.360 nan 0.000 0.520 306 G N 1.758 110.568 108.800 0.017 0.000 2.141 306 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.242 306 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.242 306 G C 0.804 175.714 174.900 0.017 0.000 0.982 306 G CA 0.447 45.561 45.100 0.023 0.000 0.662 306 G HN 0.251 nan 8.290 nan 0.000 0.527 307 K N -0.640 119.765 120.400 0.009 0.000 2.367 307 K HA 0.326 4.645 4.320 -0.001 0.000 0.194 307 K C 0.748 177.348 176.600 0.000 0.000 1.027 307 K CA 0.956 57.246 56.287 0.006 0.000 1.075 307 K CB 0.794 33.297 32.500 0.004 0.000 0.845 307 K HN 0.269 nan 8.250 nan 0.000 0.529 308 T N -0.795 113.756 114.554 -0.004 0.000 2.840 308 T HA 0.511 4.860 4.350 -0.001 0.000 0.317 308 T C -1.014 173.683 174.700 -0.005 0.000 1.401 308 T CA 0.236 62.330 62.100 -0.010 0.000 1.028 308 T CB 1.550 70.402 68.868 -0.027 0.000 1.317 308 T HN 0.430 nan 8.240 nan 0.000 0.495 309 G N 1.554 110.355 108.800 0.002 0.000 2.728 309 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.294 309 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.294 309 G C -0.448 174.479 174.900 0.045 0.000 1.342 309 G CA -0.252 44.859 45.100 0.019 0.000 0.866 309 G HN 0.990 nan 8.290 nan 0.000 0.534 310 T N 2.223 116.807 114.554 0.049 0.000 2.780 310 T HA 0.543 4.892 4.350 -0.001 0.000 0.294 310 T C 0.015 174.731 174.700 0.027 0.000 0.949 310 T CA -0.051 62.080 62.100 0.052 0.000 1.074 310 T CB 1.222 70.115 68.868 0.042 0.000 0.910 310 T HN 0.501 nan 8.240 nan 0.000 0.501 311 Q N 3.200 123.025 119.800 0.041 0.000 2.456 311 Q HA 0.352 4.691 4.340 -0.001 0.000 0.252 311 Q C -0.789 175.246 176.000 0.058 0.000 1.042 311 Q CA -0.415 55.414 55.803 0.043 0.000 0.766 311 Q CB 1.653 30.417 28.738 0.044 0.000 1.196 311 Q HN 0.416 nan 8.270 nan 0.000 0.504 312 V N 4.422 124.376 119.914 0.065 0.000 2.432 312 V HA 0.456 4.576 4.120 -0.001 0.000 0.275 312 V C 0.322 176.470 176.094 0.091 0.000 1.043 312 V CA -0.317 62.029 62.300 0.078 0.000 0.925 312 V CB 0.967 32.840 31.823 0.084 0.000 0.985 312 V HN 0.559 nan 8.190 nan 0.000 0.466 313 L N 5.978 127.243 121.223 0.071 0.000 2.309 313 L HA 0.607 4.946 4.340 -0.001 0.000 0.261 313 L C -2.314 174.580 176.870 0.040 0.000 1.021 313 L CA -2.103 52.774 54.840 0.061 0.000 0.823 313 L CB 2.565 44.654 42.059 0.051 0.000 1.366 313 L HN 0.395 nan 8.230 nan 0.000 0.423 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 314 P CB 0.000 31.688 31.700 -0.019 0.000 0.726