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 1qz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAKNYYDITL ALAGICQSAR LVQQLAHQGH CDADALHVSL NSIIDMNPSS DATA SEQUENCE TLAVFGGSEA NLRVGLETLL GVLNASSRQG LNAELTRYTL SLMVLERKLS DATA SEQUENCE SAKGALDTLG NRINGLQRQL EHFDLQSETL MSAMAAIYVD VISPLGPRIQ DATA SEQUENCE VTGSPAVLQS PQVQAKVRAT LLAGIRAAVL WHQVGGGRLQ LMFSRNRLTT DATA SEQUENCE QAKQILAHLT PEL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 A N 0.734 123.550 122.820 -0.007 0.000 2.406 2 A HA 0.538 4.856 4.320 -0.003 0.000 0.243 2 A C 0.742 178.309 177.584 -0.029 0.000 1.082 2 A CA 0.405 52.430 52.037 -0.019 0.000 0.786 2 A CB 0.059 19.044 19.000 -0.024 0.000 1.029 2 A HN 0.697 nan 8.150 nan 0.000 0.495 3 K N 0.694 121.066 120.400 -0.047 0.000 2.511 3 K HA -0.106 4.213 4.320 -0.003 0.000 0.277 3 K C -0.245 176.282 176.600 -0.122 0.000 1.025 3 K CA 1.253 57.493 56.287 -0.078 0.000 1.112 3 K CB -0.346 32.095 32.500 -0.099 0.000 0.859 3 K HN 0.909 nan 8.250 nan 0.000 0.485 4 N N 2.329 120.963 118.700 -0.109 0.000 2.396 4 N HA 0.120 4.859 4.740 -0.003 0.000 0.275 4 N C -0.351 175.108 175.510 -0.084 0.000 1.218 4 N CA -0.829 52.134 53.050 -0.146 0.000 0.812 4 N CB 0.395 38.880 38.487 -0.004 0.000 1.592 4 N HN 0.218 nan 8.380 nan 0.000 0.480 5 Y N -0.662 119.708 120.300 0.117 0.000 2.352 5 Y HA -0.056 4.492 4.550 -0.003 0.000 0.292 5 Y C 1.836 177.817 175.900 0.135 0.000 1.136 5 Y CA 0.747 58.916 58.100 0.115 0.000 1.227 5 Y CB -0.589 37.930 38.460 0.098 0.000 0.991 5 Y HN 0.735 nan 8.280 nan 0.000 0.545 6 Y N 1.234 121.638 120.300 0.174 0.000 2.097 6 Y HA -0.284 4.264 4.550 -0.004 0.000 0.282 6 Y C 2.020 177.985 175.900 0.109 0.000 1.152 6 Y CA 2.055 60.226 58.100 0.118 0.000 1.136 6 Y CB -0.325 38.183 38.460 0.081 0.000 0.975 6 Y HN 0.042 nan 8.280 nan 0.000 0.498 7 D N 0.057 120.576 120.400 0.200 0.000 2.144 7 D HA -0.167 4.471 4.640 -0.003 0.000 0.200 7 D C 2.321 178.683 176.300 0.103 0.000 0.978 7 D CA 1.660 55.732 54.000 0.119 0.000 0.833 7 D CB -0.273 40.623 40.800 0.159 0.000 0.961 7 D HN 0.459 nan 8.370 nan 0.000 0.470 8 I N 0.796 121.456 120.570 0.150 0.000 2.226 8 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 8 I C 2.246 178.454 176.117 0.152 0.000 1.100 8 I CA 1.007 62.447 61.300 0.234 0.000 1.374 8 I CB -0.415 37.763 38.000 0.295 0.000 1.057 8 I HN -0.038 nan 8.210 nan 0.000 0.413 9 T N 1.566 116.164 114.554 0.073 0.000 2.788 9 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 9 T C 1.960 176.584 174.700 -0.127 0.000 1.044 9 T CA 1.255 63.332 62.100 -0.037 0.000 1.139 9 T CB -0.272 68.565 68.868 -0.052 0.000 0.867 9 T HN 0.240 nan 8.240 nan 0.000 0.454 10 L N 0.639 121.767 121.223 -0.160 0.000 2.027 10 L HA -0.057 4.281 4.340 -0.003 0.000 0.206 10 L C 3.096 179.876 176.870 -0.151 0.000 1.074 10 L CA 1.278 55.998 54.840 -0.200 0.000 0.745 10 L CB -0.739 41.219 42.059 -0.168 0.000 0.898 10 L HN 0.232 nan 8.230 nan 0.000 0.433 11 A N 0.184 123.022 122.820 0.031 0.000 1.902 11 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 11 A C 2.263 179.823 177.584 -0.040 0.000 1.181 11 A CA 1.429 53.547 52.037 0.135 0.000 0.623 11 A CB -0.748 18.421 19.000 0.281 0.000 0.818 11 A HN 0.348 nan 8.150 nan 0.000 0.443 12 L N -0.784 120.337 121.223 -0.171 0.000 2.083 12 L HA -0.215 4.123 4.340 -0.003 0.000 0.209 12 L C 3.063 179.775 176.870 -0.263 0.000 1.083 12 L CA 1.038 55.664 54.840 -0.357 0.000 0.752 12 L CB -0.457 41.365 42.059 -0.395 0.000 0.899 12 L HN 0.449 nan 8.230 nan 0.000 0.433 13 A N 0.107 122.782 122.820 -0.240 0.000 1.933 13 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 13 A C 2.407 179.816 177.584 -0.291 0.000 1.175 13 A CA 1.585 53.470 52.037 -0.253 0.000 0.628 13 A CB -1.185 17.651 19.000 -0.272 0.000 0.814 13 A HN 0.441 nan 8.150 nan 0.000 0.444 14 G N 0.145 108.720 108.800 -0.376 0.000 2.442 14 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.219 14 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.219 14 G C 1.505 176.352 174.900 -0.089 0.000 1.141 14 G CA 1.176 46.100 45.100 -0.294 0.000 0.763 14 G HN 0.498 nan 8.290 nan 0.000 0.554 15 I N 0.144 120.660 120.570 -0.091 0.000 2.202 15 I HA -0.158 4.010 4.170 -0.003 0.000 0.242 15 I C 2.768 178.837 176.117 -0.079 0.000 1.091 15 I CA 0.525 61.783 61.300 -0.069 0.000 1.368 15 I CB -0.382 37.538 38.000 -0.133 0.000 1.058 15 I HN 0.165 nan 8.210 nan 0.000 0.410 16 C N 0.242 119.472 119.300 -0.116 0.000 2.425 16 C HA -0.189 4.269 4.460 -0.003 0.000 0.277 16 C C 2.902 177.855 174.990 -0.062 0.000 1.280 16 C CA 1.075 60.042 59.018 -0.086 0.000 1.744 16 C CB -0.986 26.689 27.740 -0.108 0.000 1.989 16 C HN 0.531 nan 8.230 nan 0.000 0.491 17 Q N 0.519 120.268 119.800 -0.085 0.000 2.050 17 Q HA -0.195 4.143 4.340 -0.003 0.000 0.202 17 Q C 2.394 178.373 176.000 -0.036 0.000 0.980 17 Q CA 2.125 57.888 55.803 -0.067 0.000 0.840 17 Q CB -0.283 28.395 28.738 -0.099 0.000 0.898 17 Q HN 0.634 nan 8.270 nan 0.000 0.424 18 S N -0.598 115.083 115.700 -0.033 0.000 2.359 18 S HA -0.224 4.244 4.470 -0.003 0.000 0.224 18 S C 1.920 176.492 174.600 -0.046 0.000 1.035 18 S CA 1.411 59.588 58.200 -0.037 0.000 1.018 18 S CB -0.498 62.683 63.200 -0.032 0.000 0.876 18 S HN 0.563 nan 8.310 nan 0.000 0.448 19 A N 1.486 124.299 122.820 -0.012 0.000 1.902 19 A HA -0.065 4.253 4.320 -0.003 0.000 0.217 19 A C 2.152 179.790 177.584 0.091 0.000 1.181 19 A CA 1.980 54.052 52.037 0.058 0.000 0.623 19 A CB -0.738 18.342 19.000 0.134 0.000 0.818 19 A HN 0.538 nan 8.150 nan 0.000 0.443 20 R N 0.025 120.555 120.500 0.049 0.000 2.090 20 R HA 0.086 4.424 4.340 -0.003 0.000 0.228 20 R C 1.803 178.126 176.300 0.039 0.000 1.110 20 R CA 1.357 57.490 56.100 0.055 0.000 0.973 20 R CB -0.814 29.497 30.300 0.019 0.000 0.869 20 R HN 0.509 nan 8.270 nan 0.000 0.440 21 L N -0.484 120.742 121.223 0.005 0.000 2.141 21 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 21 L C 2.181 179.033 176.870 -0.030 0.000 1.094 21 L CA 0.769 55.605 54.840 -0.006 0.000 0.763 21 L CB -0.360 41.690 42.059 -0.016 0.000 0.908 21 L HN 0.019 nan 8.230 nan 0.000 0.437 22 V N -0.244 119.624 119.914 -0.077 0.000 2.343 22 V HA -0.325 3.793 4.120 -0.003 0.000 0.247 22 V C 2.470 178.517 176.094 -0.077 0.000 1.051 22 V CA 1.946 64.150 62.300 -0.160 0.000 1.036 22 V CB -0.472 31.128 31.823 -0.370 0.000 0.654 22 V HN 0.542 nan 8.190 nan 0.000 0.451 23 Q N -0.418 119.418 119.800 0.059 0.000 2.079 23 Q HA -0.254 4.085 4.340 -0.003 0.000 0.200 23 Q C 2.322 178.439 176.000 0.195 0.000 0.974 23 Q CA 1.790 57.721 55.803 0.214 0.000 0.840 23 Q CB -0.066 28.857 28.738 0.307 0.000 0.898 23 Q HN 0.704 nan 8.270 nan 0.000 0.430 24 Q N 0.200 120.071 119.800 0.118 0.000 2.050 24 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 24 Q C 2.266 178.310 176.000 0.072 0.000 0.980 24 Q CA 1.467 57.333 55.803 0.104 0.000 0.840 24 Q CB -0.100 28.679 28.738 0.069 0.000 0.898 24 Q HN 0.385 nan 8.270 nan 0.000 0.424 25 L N 0.150 121.382 121.223 0.016 0.000 1.989 25 L HA -0.234 4.104 4.340 -0.003 0.000 0.211 25 L C 2.469 179.299 176.870 -0.067 0.000 1.071 25 L CA 1.327 56.142 54.840 -0.040 0.000 0.749 25 L CB -0.507 41.510 42.059 -0.070 0.000 0.890 25 L HN 0.237 nan 8.230 nan 0.000 0.431 26 A N -1.568 121.198 122.820 -0.090 0.000 1.969 26 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 26 A C 2.071 179.530 177.584 -0.208 0.000 1.169 26 A CA 1.411 53.347 52.037 -0.168 0.000 0.635 26 A CB -0.617 18.255 19.000 -0.215 0.000 0.810 26 A HN 0.482 nan 8.150 nan 0.000 0.445 27 H N -1.631 117.444 119.070 0.007 0.000 2.486 27 H HA 0.128 4.683 4.556 -0.002 0.000 0.287 27 H C 1.585 176.918 175.328 0.007 0.000 1.010 27 H CA 1.446 57.502 56.048 0.012 0.000 1.324 27 H CB 0.302 30.077 29.762 0.022 0.000 1.446 27 H HN 0.630 nan 8.280 nan 0.000 0.537 28 Q N -1.088 118.779 119.800 0.113 0.000 2.322 28 Q HA 0.196 4.535 4.340 -0.003 0.000 0.250 28 Q C 1.042 177.041 176.000 -0.002 0.000 0.853 28 Q CA 0.398 56.254 55.803 0.088 0.000 0.951 28 Q CB 1.623 30.437 28.738 0.126 0.000 1.114 28 Q HN 0.512 nan 8.270 nan 0.000 0.523 29 G N 1.061 109.802 108.800 -0.100 0.000 2.162 29 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.260 29 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.260 29 G C -0.201 174.335 174.900 -0.606 0.000 0.976 29 G CA 0.313 45.230 45.100 -0.305 0.000 0.655 29 G HN 0.366 nan 8.290 nan 0.000 0.533 30 H N -1.007 118.068 119.070 0.009 0.000 2.996 30 H HA 0.628 5.183 4.556 -0.002 0.000 0.368 30 H C 0.218 175.553 175.328 0.011 0.000 1.185 30 H CA 0.045 56.097 56.048 0.008 0.000 1.160 30 H CB 1.638 31.406 29.762 0.009 0.000 1.820 30 H HN 0.813 nan 8.280 nan 0.000 0.547 31 C N -0.022 119.359 119.300 0.134 0.000 3.213 31 C HA 0.402 4.860 4.460 -0.003 0.000 0.319 31 C C 0.137 175.166 174.990 0.065 0.000 1.386 31 C CA -0.972 58.093 59.018 0.078 0.000 1.494 31 C CB 1.781 29.546 27.740 0.042 0.000 1.905 31 C HN 0.803 nan 8.230 nan 0.000 0.456 32 D N 0.696 121.123 120.400 0.044 0.000 2.426 32 D HA 0.248 4.886 4.640 -0.003 0.000 0.261 32 D C 1.230 177.555 176.300 0.041 0.000 1.245 32 D CA 0.904 54.924 54.000 0.034 0.000 0.917 32 D CB 1.350 42.164 40.800 0.023 0.000 1.123 32 D HN 0.815 nan 8.370 nan 0.000 0.508 33 A N 4.716 127.559 122.820 0.039 0.000 1.902 33 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 33 A C 1.784 179.408 177.584 0.067 0.000 1.181 33 A CA 1.340 53.405 52.037 0.046 0.000 0.623 33 A CB -0.120 18.894 19.000 0.023 0.000 0.818 33 A HN 0.583 nan 8.150 nan 0.000 0.443 34 D N 0.068 120.499 120.400 0.052 0.000 2.117 34 D HA -0.040 4.599 4.640 -0.003 0.000 0.197 34 D C 2.238 178.597 176.300 0.098 0.000 0.987 34 D CA 1.558 55.602 54.000 0.074 0.000 0.829 34 D CB -0.471 40.356 40.800 0.044 0.000 0.961 34 D HN 0.423 nan 8.370 nan 0.000 0.460 35 A N 0.682 123.540 122.820 0.062 0.000 1.930 35 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 35 A C 2.169 179.790 177.584 0.062 0.000 1.175 35 A CA 0.913 52.980 52.037 0.049 0.000 0.627 35 A CB -0.653 18.359 19.000 0.020 0.000 0.815 35 A HN 0.239 nan 8.150 nan 0.000 0.443 36 L N -0.855 120.409 121.223 0.069 0.000 2.056 36 L HA -0.165 4.174 4.340 -0.003 0.000 0.207 36 L C 2.364 179.291 176.870 0.096 0.000 1.078 36 L CA 2.536 57.415 54.840 0.065 0.000 0.749 36 L CB -0.759 41.335 42.059 0.058 0.000 0.901 36 L HN 0.628 nan 8.230 nan 0.000 0.433 37 H N -1.111 117.977 119.070 0.029 0.000 2.319 37 H HA -0.156 4.398 4.556 -0.003 0.000 0.299 37 H C 2.123 177.479 175.328 0.046 0.000 1.092 37 H CA 2.232 58.299 56.048 0.033 0.000 1.302 37 H CB 0.206 29.986 29.762 0.030 0.000 1.373 37 H HN 0.287 nan 8.280 nan 0.000 0.497 38 V N 0.309 120.247 119.914 0.040 0.000 2.255 38 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 38 V C 2.726 178.850 176.094 0.051 0.000 1.051 38 V CA 2.029 64.348 62.300 0.032 0.000 1.018 38 V CB -0.680 31.207 31.823 0.107 0.000 0.641 38 V HN 0.401 nan 8.190 nan 0.000 0.445 39 S N -0.260 115.483 115.700 0.072 0.000 2.368 39 S HA -0.083 4.385 4.470 -0.003 0.000 0.225 39 S C 1.887 176.504 174.600 0.028 0.000 1.030 39 S CA 1.437 59.691 58.200 0.091 0.000 0.999 39 S CB -0.329 62.908 63.200 0.063 0.000 0.844 39 S HN 0.446 nan 8.310 nan 0.000 0.459 40 L N 1.498 122.714 121.223 -0.013 0.000 2.046 40 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 40 L C 2.080 178.905 176.870 -0.075 0.000 1.077 40 L CA 0.998 55.817 54.840 -0.035 0.000 0.747 40 L CB -0.742 41.303 42.059 -0.022 0.000 0.896 40 L HN 0.244 nan 8.230 nan 0.000 0.432 41 N N -0.103 118.507 118.700 -0.150 0.000 2.289 41 N HA -0.150 4.588 4.740 -0.003 0.000 0.184 41 N C 2.052 177.492 175.510 -0.117 0.000 1.016 41 N CA 1.493 54.443 53.050 -0.166 0.000 0.872 41 N CB -0.244 38.080 38.487 -0.272 0.000 0.973 41 N HN 0.374 nan 8.380 nan 0.000 0.433 42 S N -0.108 115.531 115.700 -0.103 0.000 2.447 42 S HA 0.019 4.487 4.470 -0.003 0.000 0.233 42 S C 1.951 176.479 174.600 -0.121 0.000 1.006 42 S CA 0.353 58.450 58.200 -0.172 0.000 0.957 42 S CB -0.411 62.643 63.200 -0.244 0.000 0.773 42 S HN 0.258 nan 8.310 nan 0.000 0.507 43 I N 2.043 122.574 120.570 -0.064 0.000 2.252 43 I HA -0.101 4.067 4.170 -0.003 0.000 0.245 43 I C 2.474 178.566 176.117 -0.041 0.000 1.102 43 I CA 1.645 62.922 61.300 -0.037 0.000 1.385 43 I CB -0.381 37.611 38.000 -0.014 0.000 1.064 43 I HN 0.441 nan 8.210 nan 0.000 0.414 44 I N -2.652 117.889 120.570 -0.047 0.000 3.427 44 I HA 0.137 4.306 4.170 -0.003 0.000 0.288 44 I C 0.392 176.483 176.117 -0.044 0.000 1.249 44 I CA 0.145 61.423 61.300 -0.037 0.000 1.421 44 I CB -0.092 37.892 38.000 -0.027 0.000 1.086 44 I HN -0.068 nan 8.210 nan 0.000 0.448 45 D N 2.925 123.287 120.400 -0.063 0.000 2.352 45 D HA 0.080 4.718 4.640 -0.003 0.000 0.245 45 D C 1.051 177.317 176.300 -0.056 0.000 1.224 45 D CA -0.042 53.922 54.000 -0.060 0.000 0.879 45 D CB 1.133 41.888 40.800 -0.075 0.000 1.057 45 D HN 0.352 nan 8.370 nan 0.000 0.491 46 M N 2.713 122.290 119.600 -0.039 0.000 2.595 46 M HA 0.061 4.539 4.480 -0.003 0.000 0.248 46 M C -0.688 175.594 176.300 -0.030 0.000 1.119 46 M CA 0.321 55.602 55.300 -0.032 0.000 1.079 46 M CB 0.050 32.637 32.600 -0.022 0.000 1.472 46 M HN -0.006 nan 8.290 nan 0.000 0.501 47 N N 4.075 122.756 118.700 -0.031 0.000 2.482 47 N HA 0.271 5.009 4.740 -0.003 0.000 0.242 47 N C -2.512 172.979 175.510 -0.033 0.000 1.100 47 N CA -0.846 52.189 53.050 -0.025 0.000 0.946 47 N CB 0.542 39.019 38.487 -0.017 0.000 1.227 47 N HN 0.253 nan 8.380 nan 0.000 0.508 48 P HA 0.215 nan 4.420 nan 0.000 0.192 48 P C 0.033 177.327 177.300 -0.010 0.000 1.882 48 P CA -0.558 62.523 63.100 -0.032 0.000 1.239 48 P CB 0.874 32.549 31.700 -0.041 0.000 1.681 49 S N 0.615 116.315 115.700 -0.000 0.000 2.399 49 S HA -0.001 4.467 4.470 -0.003 0.000 0.231 49 S C 0.942 175.556 174.600 0.024 0.000 1.022 49 S CA 0.884 59.090 58.200 0.011 0.000 0.983 49 S CB -0.625 62.584 63.200 0.015 0.000 0.803 49 S HN 0.532 nan 8.310 nan 0.000 0.480 50 S N -1.472 114.247 115.700 0.031 0.000 2.638 50 S HA 0.514 4.982 4.470 -0.003 0.000 0.274 50 S C 0.534 175.170 174.600 0.060 0.000 1.157 50 S CA -0.247 57.986 58.200 0.056 0.000 0.826 50 S CB 0.960 64.208 63.200 0.080 0.000 1.139 50 S HN 0.005 nan 8.310 nan 0.000 0.474 51 T N 1.337 115.950 114.554 0.098 0.000 2.652 51 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 51 T C 1.706 176.511 174.700 0.174 0.000 1.039 51 T CA 1.951 64.128 62.100 0.128 0.000 1.153 51 T CB -0.593 68.375 68.868 0.166 0.000 0.863 51 T HN 0.500 nan 8.240 nan 0.000 0.428 52 L N 1.332 122.673 121.223 0.196 0.000 2.131 52 L HA 0.105 4.443 4.340 -0.003 0.000 0.210 52 L C 2.563 179.531 176.870 0.165 0.000 1.092 52 L CA 1.643 56.622 54.840 0.232 0.000 0.759 52 L CB -1.014 41.172 42.059 0.213 0.000 0.903 52 L HN 0.237 nan 8.230 nan 0.000 0.435 53 A N -1.283 121.588 122.820 0.085 0.000 1.978 53 A HA -0.154 4.164 4.320 -0.003 0.000 0.220 53 A C 2.263 179.815 177.584 -0.053 0.000 1.170 53 A CA 1.725 53.780 52.037 0.029 0.000 0.636 53 A CB -1.029 17.981 19.000 0.017 0.000 0.810 53 A HN 0.296 nan 8.150 nan 0.000 0.448 54 V N -1.460 118.363 119.914 -0.152 0.000 2.380 54 V HA -0.245 3.873 4.120 -0.003 0.000 0.251 54 V C 1.609 177.340 176.094 -0.605 0.000 1.063 54 V CA 1.776 63.825 62.300 -0.418 0.000 1.055 54 V CB -0.901 30.535 31.823 -0.645 0.000 0.657 54 V HN 0.597 nan 8.190 nan 0.000 0.455 55 F N 0.182 120.136 119.950 0.006 0.000 2.660 55 F HA 0.529 5.054 4.527 -0.002 0.000 0.297 55 F C 1.640 177.443 175.800 0.004 0.000 1.132 55 F CA 0.320 58.319 58.000 -0.002 0.000 1.372 55 F CB -0.119 38.880 39.000 -0.002 0.000 1.003 55 F HN 0.197 nan 8.300 nan 0.000 0.524 56 G N -0.203 108.645 108.800 0.080 0.000 2.157 56 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.248 56 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.248 56 G C 1.267 176.217 174.900 0.083 0.000 0.979 56 G CA 0.033 45.175 45.100 0.070 0.000 0.650 56 G HN 1.180 nan 8.290 nan 0.000 0.529 57 G N -1.968 106.895 108.800 0.105 0.000 2.179 57 G HA2 0.022 3.980 3.960 -0.003 0.000 0.260 57 G HA3 0.022 3.980 3.960 -0.003 0.000 0.260 57 G C 0.215 175.179 174.900 0.106 0.000 0.977 57 G CA 0.809 45.969 45.100 0.099 0.000 0.641 57 G HN 1.855 nan 8.290 nan 0.000 0.533 58 S N -0.418 115.347 115.700 0.109 0.000 2.532 58 S HA 0.499 4.967 4.470 -0.003 0.000 0.299 58 S C 0.798 175.450 174.600 0.087 0.000 1.105 58 S CA -0.409 57.846 58.200 0.093 0.000 1.018 58 S CB 2.027 65.267 63.200 0.068 0.000 1.021 58 S HN 0.334 nan 8.310 nan 0.000 0.483 59 E N 2.158 122.411 120.200 0.088 0.000 2.160 59 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 59 E C 2.070 178.676 176.600 0.010 0.000 0.991 59 E CA 1.237 57.671 56.400 0.057 0.000 0.810 59 E CB -0.120 29.643 29.700 0.104 0.000 0.742 59 E HN 0.757 nan 8.360 nan 0.000 0.466 60 A N 1.624 124.449 122.820 0.007 0.000 2.024 60 A HA -0.219 4.099 4.320 -0.003 0.000 0.220 60 A C 1.715 179.298 177.584 -0.001 0.000 1.164 60 A CA 1.363 53.395 52.037 -0.008 0.000 0.643 60 A CB -0.393 18.601 19.000 -0.010 0.000 0.806 60 A HN 0.152 nan 8.150 nan 0.000 0.451 61 N N -0.311 118.401 118.700 0.020 0.000 2.381 61 N HA -0.038 4.700 4.740 -0.003 0.000 0.182 61 N C 1.030 176.529 175.510 -0.019 0.000 1.025 61 N CA 0.919 53.988 53.050 0.032 0.000 0.888 61 N CB -0.272 38.267 38.487 0.087 0.000 0.965 61 N HN 0.519 nan 8.380 nan 0.000 0.438 62 L N -0.044 121.134 121.223 -0.076 0.000 2.700 62 L HA 0.254 4.592 4.340 -0.003 0.000 0.234 62 L C 2.035 178.832 176.870 -0.121 0.000 1.156 62 L CA -0.140 54.600 54.840 -0.167 0.000 0.946 62 L CB 0.173 42.058 42.059 -0.290 0.000 1.216 62 L HN 0.003 nan 8.230 nan 0.000 0.493 63 R N 0.162 120.620 120.500 -0.071 0.000 2.091 63 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 63 R C 2.042 178.307 176.300 -0.059 0.000 1.136 63 R CA 1.688 57.754 56.100 -0.057 0.000 0.959 63 R CB -0.115 30.163 30.300 -0.036 0.000 0.856 63 R HN 0.197 nan 8.270 nan 0.000 0.437 64 V N 0.095 119.977 119.914 -0.054 0.000 2.255 64 V HA -0.227 3.892 4.120 -0.003 0.000 0.247 64 V C 2.399 178.454 176.094 -0.065 0.000 1.051 64 V CA 2.200 64.472 62.300 -0.047 0.000 1.018 64 V CB -1.023 30.781 31.823 -0.032 0.000 0.641 64 V HN 0.681 nan 8.190 nan 0.000 0.445 65 G N -0.619 108.122 108.800 -0.098 0.000 2.418 65 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.217 65 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.217 65 G C 1.602 176.428 174.900 -0.123 0.000 1.158 65 G CA 0.909 45.934 45.100 -0.125 0.000 0.771 65 G HN 0.465 nan 8.290 nan 0.000 0.545 66 L N -0.002 121.148 121.223 -0.121 0.000 2.046 66 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 66 L C 2.889 179.714 176.870 -0.074 0.000 1.077 66 L CA 1.239 56.017 54.840 -0.103 0.000 0.747 66 L CB -0.349 41.656 42.059 -0.091 0.000 0.896 66 L HN 0.269 nan 8.230 nan 0.000 0.432 67 E N -0.650 119.513 120.200 -0.061 0.000 2.106 67 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 67 E C 2.103 178.674 176.600 -0.048 0.000 0.984 67 E CA 1.679 58.051 56.400 -0.047 0.000 0.806 67 E CB -0.072 29.606 29.700 -0.037 0.000 0.750 67 E HN 0.454 nan 8.360 nan 0.000 0.458 68 T N 1.978 116.500 114.554 -0.053 0.000 2.777 68 T HA -0.126 4.222 4.350 -0.003 0.000 0.266 68 T C 1.956 176.618 174.700 -0.062 0.000 1.040 68 T CA 0.723 62.792 62.100 -0.050 0.000 1.141 68 T CB -0.250 68.590 68.868 -0.047 0.000 0.868 68 T HN 0.150 nan 8.240 nan 0.000 0.444 69 L N 0.783 121.958 121.223 -0.080 0.000 2.043 69 L HA -0.111 4.227 4.340 -0.003 0.000 0.212 69 L C 2.238 179.063 176.870 -0.075 0.000 1.075 69 L CA 1.478 56.262 54.840 -0.093 0.000 0.752 69 L CB -0.406 41.585 42.059 -0.113 0.000 0.891 69 L HN 0.260 nan 8.230 nan 0.000 0.432 70 L N -0.283 120.902 121.223 -0.062 0.000 2.042 70 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 70 L C 2.618 179.460 176.870 -0.046 0.000 1.076 70 L CA 1.446 56.256 54.840 -0.050 0.000 0.749 70 L CB -1.228 40.807 42.059 -0.041 0.000 0.893 70 L HN 0.457 nan 8.230 nan 0.000 0.432 71 G N -0.991 107.782 108.800 -0.045 0.000 2.403 71 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.216 71 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.216 71 G C 1.569 176.440 174.900 -0.047 0.000 1.154 71 G CA 0.616 45.690 45.100 -0.042 0.000 0.784 71 G HN 0.189 nan 8.290 nan 0.000 0.538 72 V N 0.745 120.625 119.914 -0.056 0.000 2.548 72 V HA -0.023 4.096 4.120 -0.003 0.000 0.249 72 V C 2.807 178.865 176.094 -0.061 0.000 1.055 72 V CA 1.092 63.355 62.300 -0.062 0.000 1.065 72 V CB -0.197 31.582 31.823 -0.073 0.000 0.681 72 V HN 0.325 nan 8.190 nan 0.000 0.462 73 L N -0.257 120.929 121.223 -0.061 0.000 2.095 73 L HA -0.071 4.268 4.340 -0.003 0.000 0.204 73 L C 1.994 178.841 176.870 -0.039 0.000 1.080 73 L CA 1.879 56.687 54.840 -0.054 0.000 0.759 73 L CB -0.403 41.623 42.059 -0.057 0.000 0.914 73 L HN 0.411 nan 8.230 nan 0.000 0.439 74 N N -0.823 117.854 118.700 -0.038 0.000 2.510 74 N HA 0.098 4.836 4.740 -0.003 0.000 0.186 74 N C 1.794 177.288 175.510 -0.027 0.000 1.051 74 N CA 0.672 53.704 53.050 -0.029 0.000 0.877 74 N CB 0.073 38.543 38.487 -0.028 0.000 1.183 74 N HN 0.132 nan 8.380 nan 0.000 0.443 75 A N 0.737 123.538 122.820 -0.030 0.000 1.872 75 A HA 0.063 4.382 4.320 -0.003 0.000 0.214 75 A C 1.083 178.650 177.584 -0.028 0.000 1.187 75 A CA 0.890 52.910 52.037 -0.028 0.000 0.614 75 A CB -0.536 18.446 19.000 -0.031 0.000 0.826 75 A HN 0.103 nan 8.150 nan 0.000 0.442 76 S N -0.232 115.448 115.700 -0.033 0.000 3.549 76 S HA -0.148 4.320 4.470 -0.003 0.000 0.366 76 S C 0.481 175.063 174.600 -0.030 0.000 1.012 76 S CA 0.625 58.805 58.200 -0.033 0.000 1.141 76 S CB -1.959 61.225 63.200 -0.027 0.000 0.910 76 S HN 0.813 nan 8.310 nan 0.000 0.471 77 S N -0.298 115.383 115.700 -0.032 0.000 2.600 77 S HA 0.370 4.838 4.470 -0.003 0.000 0.265 77 S C 1.209 175.789 174.600 -0.033 0.000 1.325 77 S CA -0.485 57.697 58.200 -0.030 0.000 1.002 77 S CB 0.547 63.729 63.200 -0.030 0.000 0.921 77 S HN 0.513 nan 8.310 nan 0.000 0.554 78 R N 0.492 120.974 120.500 -0.029 0.000 2.312 78 R HA 0.230 4.568 4.340 -0.003 0.000 0.205 78 R C 0.401 176.681 176.300 -0.032 0.000 0.904 78 R CA 0.196 56.278 56.100 -0.030 0.000 1.052 78 R CB 0.005 30.292 30.300 -0.021 0.000 1.014 78 R HN 0.655 nan 8.270 nan 0.000 0.503 79 Q N -0.727 119.054 119.800 -0.031 0.000 2.552 79 Q HA 0.713 5.051 4.340 -0.003 0.000 0.289 79 Q C 0.068 176.046 176.000 -0.037 0.000 1.097 79 Q CA -0.984 54.800 55.803 -0.032 0.000 0.812 79 Q CB 1.513 30.237 28.738 -0.023 0.000 1.460 79 Q HN 0.038 nan 8.270 nan 0.000 0.452 80 G N -0.302 108.477 108.800 -0.035 0.000 2.681 80 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.220 80 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.220 80 G C 0.192 175.063 174.900 -0.048 0.000 1.353 80 G CA -0.146 44.931 45.100 -0.039 0.000 0.872 80 G HN 0.576 nan 8.290 nan 0.000 0.557 81 L N -0.318 120.870 121.223 -0.058 0.000 2.017 81 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 81 L C 2.767 179.601 176.870 -0.059 0.000 1.073 81 L CA 2.304 57.107 54.840 -0.062 0.000 0.745 81 L CB -0.517 41.492 42.059 -0.083 0.000 0.894 81 L HN 0.697 nan 8.230 nan 0.000 0.432 82 N N -0.204 118.462 118.700 -0.057 0.000 2.309 82 N HA -0.131 4.607 4.740 -0.003 0.000 0.182 82 N C 1.731 177.195 175.510 -0.078 0.000 1.018 82 N CA 1.006 54.021 53.050 -0.058 0.000 0.876 82 N CB 0.043 38.501 38.487 -0.048 0.000 0.972 82 N HN 0.296 nan 8.380 nan 0.000 0.434 83 A N 0.513 123.285 122.820 -0.079 0.000 2.019 83 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 83 A C 1.902 179.389 177.584 -0.161 0.000 1.164 83 A CA 1.234 53.214 52.037 -0.095 0.000 0.644 83 A CB -0.422 18.535 19.000 -0.073 0.000 0.805 83 A HN 0.471 nan 8.150 nan 0.000 0.449 84 E N -0.001 120.080 120.200 -0.198 0.000 2.072 84 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 84 E C 1.879 178.148 176.600 -0.551 0.000 0.985 84 E CA 1.148 57.294 56.400 -0.424 0.000 0.801 84 E CB -0.338 29.159 29.700 -0.339 0.000 0.750 84 E HN 0.642 nan 8.360 nan 0.000 0.452 85 L N 0.875 121.954 121.223 -0.240 0.000 2.083 85 L HA -0.153 4.186 4.340 -0.003 0.000 0.209 85 L C 2.579 179.396 176.870 -0.089 0.000 1.083 85 L CA 1.173 55.956 54.840 -0.096 0.000 0.752 85 L CB -0.568 41.475 42.059 -0.028 0.000 0.899 85 L HN 0.138 nan 8.230 nan 0.000 0.433 86 T N -0.763 113.724 114.554 -0.112 0.000 2.777 86 T HA -0.139 4.209 4.350 -0.003 0.000 0.266 86 T C 2.054 176.706 174.700 -0.081 0.000 1.040 86 T CA 1.085 63.135 62.100 -0.083 0.000 1.141 86 T CB -0.128 68.696 68.868 -0.074 0.000 0.868 86 T HN 0.272 nan 8.240 nan 0.000 0.444 87 R N -0.138 120.277 120.500 -0.142 0.000 2.081 87 R HA -0.070 4.268 4.340 -0.003 0.000 0.235 87 R C 2.344 178.640 176.300 -0.008 0.000 1.131 87 R CA 1.314 57.349 56.100 -0.108 0.000 0.960 87 R CB -0.410 29.785 30.300 -0.177 0.000 0.856 87 R HN 0.416 nan 8.270 nan 0.000 0.436 88 Y N 0.851 121.146 120.300 -0.009 0.000 2.145 88 Y HA -0.186 4.362 4.550 -0.004 0.000 0.286 88 Y C 2.893 178.783 175.900 -0.016 0.000 1.145 88 Y CA 1.455 59.548 58.100 -0.011 0.000 1.148 88 Y CB -1.296 37.152 38.460 -0.020 0.000 0.981 88 Y HN 0.196 nan 8.280 nan 0.000 0.507 89 T N -1.671 112.950 114.554 0.112 0.000 2.777 89 T HA -0.148 4.201 4.350 -0.003 0.000 0.266 89 T C 2.057 176.766 174.700 0.015 0.000 1.040 89 T CA 1.283 63.400 62.100 0.028 0.000 1.141 89 T CB -0.844 68.001 68.868 -0.039 0.000 0.868 89 T HN 0.275 nan 8.240 nan 0.000 0.444 90 L N 0.943 122.178 121.223 0.020 0.000 2.093 90 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 90 L C 3.148 180.058 176.870 0.066 0.000 1.085 90 L CA 1.111 55.970 54.840 0.032 0.000 0.755 90 L CB -0.683 41.388 42.059 0.020 0.000 0.904 90 L HN 0.292 nan 8.230 nan 0.000 0.435 91 S N 0.206 115.956 115.700 0.082 0.000 2.368 91 S HA -0.148 4.320 4.470 -0.003 0.000 0.225 91 S C 1.986 176.652 174.600 0.109 0.000 1.030 91 S CA 1.225 59.485 58.200 0.100 0.000 0.999 91 S CB -0.283 62.994 63.200 0.128 0.000 0.844 91 S HN 0.275 nan 8.310 nan 0.000 0.459 92 L N 0.628 121.916 121.223 0.108 0.000 2.046 92 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 92 L C 2.544 179.494 176.870 0.134 0.000 1.077 92 L CA 1.256 56.164 54.840 0.113 0.000 0.747 92 L CB -0.443 41.665 42.059 0.083 0.000 0.896 92 L HN 0.346 nan 8.230 nan 0.000 0.432 93 M N -1.262 118.418 119.600 0.133 0.000 2.132 93 M HA -0.184 4.294 4.480 -0.003 0.000 0.263 93 M C 2.265 178.685 176.300 0.201 0.000 1.065 93 M CA 1.336 56.770 55.300 0.222 0.000 1.122 93 M CB -0.269 32.462 32.600 0.219 0.000 1.365 93 M HN 0.062 nan 8.290 nan 0.000 0.411 94 V N 0.246 120.241 119.914 0.136 0.000 2.343 94 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 94 V C 2.269 178.411 176.094 0.079 0.000 1.051 94 V CA 1.396 63.756 62.300 0.099 0.000 1.036 94 V CB -0.603 31.265 31.823 0.075 0.000 0.654 94 V HN 0.374 nan 8.190 nan 0.000 0.451 95 L N 0.153 121.428 121.223 0.086 0.000 2.131 95 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 95 L C 2.459 179.366 176.870 0.062 0.000 1.092 95 L CA 1.919 56.799 54.840 0.068 0.000 0.759 95 L CB -0.731 41.381 42.059 0.088 0.000 0.903 95 L HN 0.357 nan 8.230 nan 0.000 0.435 96 E N -0.460 119.797 120.200 0.095 0.000 2.152 96 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 96 E C 2.122 178.723 176.600 0.002 0.000 0.983 96 E CA 0.620 57.068 56.400 0.080 0.000 0.818 96 E CB 0.101 29.898 29.700 0.161 0.000 0.758 96 E HN 0.457 nan 8.360 nan 0.000 0.467 97 R N 0.448 120.946 120.500 -0.003 0.000 2.115 97 R HA -0.046 4.292 4.340 -0.003 0.000 0.230 97 R C 2.173 178.445 176.300 -0.048 0.000 1.111 97 R CA 0.618 56.673 56.100 -0.074 0.000 0.976 97 R CB -0.140 30.135 30.300 -0.041 0.000 0.870 97 R HN 0.019 nan 8.270 nan 0.000 0.445 98 K N 1.071 121.462 120.400 -0.016 0.000 2.057 98 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 98 K C 2.100 178.684 176.600 -0.026 0.000 1.050 98 K CA 0.678 56.954 56.287 -0.018 0.000 0.935 98 K CB -0.660 31.834 32.500 -0.009 0.000 0.715 98 K HN 0.101 nan 8.250 nan 0.000 0.439 99 L N 1.132 122.342 121.223 -0.022 0.000 2.046 99 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 99 L C 2.358 179.207 176.870 -0.034 0.000 1.077 99 L CA 1.966 56.791 54.840 -0.024 0.000 0.747 99 L CB -0.895 41.158 42.059 -0.010 0.000 0.896 99 L HN 0.138 nan 8.230 nan 0.000 0.432 100 S N -1.067 114.602 115.700 -0.052 0.000 2.383 100 S HA -0.147 4.321 4.470 -0.003 0.000 0.227 100 S C 2.108 176.673 174.600 -0.059 0.000 1.026 100 S CA 1.396 59.555 58.200 -0.069 0.000 0.981 100 S CB -0.550 62.572 63.200 -0.130 0.000 0.818 100 S HN 0.801 nan 8.310 nan 0.000 0.472 101 S N 0.846 116.513 115.700 -0.055 0.000 2.496 101 S HA 0.419 4.887 4.470 -0.003 0.000 0.224 101 S C 0.766 175.347 174.600 -0.032 0.000 0.996 101 S CA 0.308 58.483 58.200 -0.043 0.000 0.927 101 S CB -0.458 62.718 63.200 -0.040 0.000 0.774 101 S HN 0.646 nan 8.310 nan 0.000 0.524 102 A N 2.115 124.917 122.820 -0.030 0.000 2.395 102 A HA 0.448 4.767 4.320 -0.003 0.000 0.286 102 A C 0.237 177.807 177.584 -0.023 0.000 1.193 102 A CA -0.532 51.490 52.037 -0.025 0.000 0.852 102 A CB -0.140 18.844 19.000 -0.027 0.000 1.118 102 A HN 0.494 nan 8.150 nan 0.000 0.524 103 K N 2.547 122.934 120.400 -0.020 0.000 2.491 103 K HA 0.284 4.603 4.320 -0.003 0.000 0.279 103 K C 1.369 177.959 176.600 -0.017 0.000 1.026 103 K CA 1.496 57.772 56.287 -0.018 0.000 1.070 103 K CB -0.115 32.376 32.500 -0.015 0.000 0.887 103 K HN 1.538 nan 8.250 nan 0.000 0.481 104 G N 2.628 111.418 108.800 -0.017 0.000 2.320 104 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.242 104 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.242 104 G C 1.060 175.950 174.900 -0.017 0.000 1.033 104 G CA 0.589 45.680 45.100 -0.015 0.000 0.620 104 G HN 0.844 nan 8.290 nan 0.000 0.517 105 A N 0.352 123.161 122.820 -0.020 0.000 1.902 105 A HA 0.333 4.651 4.320 -0.003 0.000 0.217 105 A C 2.454 180.028 177.584 -0.017 0.000 1.181 105 A CA 1.958 53.982 52.037 -0.021 0.000 0.623 105 A CB -0.413 18.571 19.000 -0.026 0.000 0.818 105 A HN 0.866 nan 8.150 nan 0.000 0.443 106 L N -0.629 120.585 121.223 -0.015 0.000 2.083 106 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 106 L C 2.361 179.226 176.870 -0.008 0.000 1.083 106 L CA 1.867 56.701 54.840 -0.010 0.000 0.752 106 L CB -0.443 41.610 42.059 -0.011 0.000 0.899 106 L HN 0.582 nan 8.230 nan 0.000 0.433 107 D N -0.999 119.395 120.400 -0.010 0.000 2.097 107 D HA -0.185 4.453 4.640 -0.003 0.000 0.197 107 D C 1.973 178.268 176.300 -0.008 0.000 0.984 107 D CA 1.657 55.653 54.000 -0.008 0.000 0.826 107 D CB 0.165 40.960 40.800 -0.009 0.000 0.973 107 D HN 0.079 nan 8.370 nan 0.000 0.460 108 T N 0.302 114.850 114.554 -0.010 0.000 2.665 108 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 108 T C 1.776 176.472 174.700 -0.007 0.000 1.035 108 T CA 1.375 63.469 62.100 -0.010 0.000 1.151 108 T CB -0.479 68.381 68.868 -0.014 0.000 0.862 108 T HN 0.139 nan 8.240 nan 0.000 0.438 109 L N 1.222 122.441 121.223 -0.007 0.000 2.017 109 L HA 0.122 4.460 4.340 -0.003 0.000 0.208 109 L C 2.616 179.487 176.870 0.002 0.000 1.073 109 L CA 2.176 57.015 54.840 -0.002 0.000 0.745 109 L CB -1.241 40.819 42.059 0.002 0.000 0.894 109 L HN 0.285 nan 8.230 nan 0.000 0.432 110 G N -0.522 108.278 108.800 -0.000 0.000 2.440 110 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.218 110 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.218 110 G C 1.493 176.392 174.900 -0.002 0.000 1.154 110 G CA 0.927 46.026 45.100 -0.001 0.000 0.767 110 G HN 0.486 nan 8.290 nan 0.000 0.552 111 N N 0.252 118.951 118.700 -0.002 0.000 2.142 111 N HA -0.054 4.684 4.740 -0.003 0.000 0.186 111 N C 2.400 177.910 175.510 0.000 0.000 1.023 111 N CA 0.587 53.636 53.050 -0.002 0.000 0.852 111 N CB -0.210 38.275 38.487 -0.003 0.000 0.998 111 N HN 0.129 nan 8.380 nan 0.000 0.424 112 R N 1.092 121.593 120.500 0.001 0.000 2.081 112 R HA 0.027 4.365 4.340 -0.003 0.000 0.235 112 R C 2.322 178.626 176.300 0.006 0.000 1.131 112 R CA 0.484 56.587 56.100 0.003 0.000 0.960 112 R CB -0.810 29.491 30.300 0.003 0.000 0.856 112 R HN 0.325 nan 8.270 nan 0.000 0.436 113 I N 0.986 121.560 120.570 0.006 0.000 2.179 113 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 113 I C 2.395 178.514 176.117 0.002 0.000 1.088 113 I CA 1.207 62.511 61.300 0.006 0.000 1.357 113 I CB -0.385 37.618 38.000 0.005 0.000 1.051 113 I HN 0.273 nan 8.210 nan 0.000 0.409 114 N N 0.823 119.523 118.700 -0.000 0.000 2.166 114 N HA -0.154 4.584 4.740 -0.003 0.000 0.186 114 N C 1.950 177.460 175.510 0.000 0.000 1.019 114 N CA 1.182 54.231 53.050 -0.002 0.000 0.856 114 N CB -0.122 38.363 38.487 -0.004 0.000 0.993 114 N HN 0.398 nan 8.380 nan 0.000 0.426 115 G N 1.257 110.059 108.800 0.003 0.000 2.516 115 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.221 115 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.221 115 G C 1.466 176.373 174.900 0.011 0.000 1.107 115 G CA 0.295 45.399 45.100 0.007 0.000 0.747 115 G HN 0.279 nan 8.290 nan 0.000 0.567 116 L N -0.283 120.946 121.223 0.011 0.000 2.456 116 L HA -0.069 4.269 4.340 -0.003 0.000 0.224 116 L C 2.854 179.735 176.870 0.019 0.000 1.148 116 L CA 0.527 55.377 54.840 0.018 0.000 0.825 116 L CB -0.307 41.762 42.059 0.017 0.000 0.937 116 L HN 0.288 nan 8.230 nan 0.000 0.450 117 Q N -0.075 119.730 119.800 0.007 0.000 2.297 117 Q HA -0.195 4.143 4.340 -0.003 0.000 0.208 117 Q C 2.219 178.212 176.000 -0.011 0.000 0.981 117 Q CA 1.103 56.903 55.803 -0.005 0.000 0.876 117 Q CB -0.089 28.642 28.738 -0.012 0.000 0.921 117 Q HN 0.528 nan 8.270 nan 0.000 0.446 118 R N 0.245 120.750 120.500 0.009 0.000 2.091 118 R HA -0.187 4.151 4.340 -0.003 0.000 0.238 118 R C 2.042 178.377 176.300 0.059 0.000 1.136 118 R CA 1.502 57.617 56.100 0.024 0.000 0.959 118 R CB -0.089 30.235 30.300 0.041 0.000 0.856 118 R HN 0.266 nan 8.270 nan 0.000 0.437 119 Q N 0.329 120.183 119.800 0.091 0.000 2.165 119 Q HA 0.074 4.413 4.340 -0.003 0.000 0.197 119 Q C 2.069 178.187 176.000 0.197 0.000 0.952 119 Q CA 0.684 56.606 55.803 0.198 0.000 0.848 119 Q CB 0.051 28.871 28.738 0.137 0.000 0.931 119 Q HN 0.232 nan 8.270 nan 0.000 0.470 120 L N 1.059 122.335 121.223 0.088 0.000 2.349 120 L HA -0.218 4.120 4.340 -0.003 0.000 0.220 120 L C 2.293 179.147 176.870 -0.027 0.000 1.130 120 L CA 1.066 55.939 54.840 0.055 0.000 0.791 120 L CB -0.313 41.761 42.059 0.026 0.000 0.918 120 L HN 0.387 nan 8.230 nan 0.000 0.444 121 E N -0.032 120.084 120.200 -0.139 0.000 2.118 121 E HA -0.239 4.109 4.350 -0.003 0.000 0.195 121 E C 1.448 177.806 176.600 -0.403 0.000 0.992 121 E CA 1.613 57.807 56.400 -0.343 0.000 0.804 121 E CB 0.079 29.429 29.700 -0.584 0.000 0.741 121 E HN 0.671 nan 8.360 nan 0.000 0.458 122 H N -2.760 116.248 119.070 -0.104 0.000 3.046 122 H HA 0.236 4.790 4.556 -0.003 0.000 0.262 122 H C -0.688 174.263 175.328 -0.628 0.000 1.044 122 H CA -0.526 55.292 56.048 -0.384 0.000 1.209 122 H CB 0.727 30.164 29.762 -0.541 0.000 1.507 122 H HN -0.059 nan 8.280 nan 0.000 0.507 123 F N 1.008 121.017 119.950 0.097 0.000 2.569 123 F HA 0.244 4.769 4.527 -0.003 0.000 0.312 123 F C -0.286 175.541 175.800 0.044 0.000 1.109 123 F CA -1.392 56.649 58.000 0.069 0.000 0.919 123 F CB 1.554 40.593 39.000 0.065 0.000 1.211 123 F HN -0.084 nan 8.300 nan 0.000 0.446 124 D N 1.558 122.090 120.400 0.220 0.000 2.360 124 D HA 0.061 4.699 4.640 -0.003 0.000 0.242 124 D C 1.197 177.584 176.300 0.144 0.000 1.184 124 D CA -0.121 53.967 54.000 0.146 0.000 0.930 124 D CB 1.063 41.933 40.800 0.116 0.000 1.161 124 D HN 0.496 nan 8.370 nan 0.000 0.447 125 L N 1.173 122.469 121.223 0.122 0.000 2.083 125 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 125 L C 1.781 178.710 176.870 0.098 0.000 1.083 125 L CA 1.721 56.622 54.840 0.102 0.000 0.752 125 L CB -0.310 41.805 42.059 0.093 0.000 0.899 125 L HN 0.305 nan 8.230 nan 0.000 0.433 126 Q N 0.041 119.912 119.800 0.117 0.000 2.403 126 Q HA 0.104 4.443 4.340 -0.003 0.000 0.203 126 Q C 0.949 176.989 176.000 0.068 0.000 0.932 126 Q CA 0.552 56.412 55.803 0.094 0.000 0.945 126 Q CB -0.306 28.493 28.738 0.102 0.000 1.045 126 Q HN 0.719 nan 8.270 nan 0.000 0.511 127 S N 0.390 116.137 115.700 0.079 0.000 2.569 127 S HA 0.006 4.474 4.470 -0.003 0.000 0.274 127 S C 0.968 175.570 174.600 0.002 0.000 1.353 127 S CA -0.293 57.944 58.200 0.062 0.000 1.023 127 S CB 1.014 64.286 63.200 0.119 0.000 0.876 127 S HN 0.186 nan 8.310 nan 0.000 0.540 128 E N 1.023 121.208 120.200 -0.025 0.000 2.153 128 E HA -0.113 4.235 4.350 -0.003 0.000 0.194 128 E C 1.921 178.456 176.600 -0.109 0.000 0.988 128 E CA 1.590 57.957 56.400 -0.054 0.000 0.811 128 E CB -0.475 29.194 29.700 -0.051 0.000 0.746 128 E HN 0.802 nan 8.360 nan 0.000 0.466 129 T N 1.644 116.074 114.554 -0.206 0.000 2.708 129 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 129 T C 1.720 176.313 174.700 -0.178 0.000 1.037 129 T CA 0.645 62.548 62.100 -0.328 0.000 1.146 129 T CB -0.062 68.299 68.868 -0.845 0.000 0.865 129 T HN 0.049 nan 8.240 nan 0.000 0.435 130 L N 0.157 121.323 121.223 -0.095 0.000 2.093 130 L HA 0.064 4.402 4.340 -0.003 0.000 0.208 130 L C 2.407 179.265 176.870 -0.021 0.000 1.085 130 L CA 1.587 56.414 54.840 -0.022 0.000 0.755 130 L CB -1.010 41.068 42.059 0.031 0.000 0.904 130 L HN 0.305 nan 8.230 nan 0.000 0.435 131 M N -0.410 119.175 119.600 -0.026 0.000 2.086 131 M HA -0.161 4.317 4.480 -0.003 0.000 0.261 131 M C 2.386 178.669 176.300 -0.027 0.000 1.067 131 M CA 1.708 56.995 55.300 -0.022 0.000 1.116 131 M CB -0.354 32.232 32.600 -0.023 0.000 1.348 131 M HN 0.091 nan 8.290 nan 0.000 0.407 132 S N 0.000 115.675 115.700 -0.042 0.000 2.402 132 S HA -0.012 4.456 4.470 -0.003 0.000 0.229 132 S C 2.031 176.616 174.600 -0.026 0.000 1.021 132 S CA 1.022 59.199 58.200 -0.037 0.000 0.974 132 S CB -0.671 62.496 63.200 -0.055 0.000 0.800 132 S HN 0.602 nan 8.310 nan 0.000 0.484 133 A N 1.570 124.371 122.820 -0.031 0.000 1.929 133 A HA 0.082 4.400 4.320 -0.003 0.000 0.216 133 A C 2.127 179.714 177.584 0.006 0.000 1.176 133 A CA 1.063 53.092 52.037 -0.013 0.000 0.628 133 A CB -0.516 18.475 19.000 -0.014 0.000 0.816 133 A HN 0.452 nan 8.150 nan 0.000 0.444 134 M N -0.696 118.909 119.600 0.007 0.000 2.156 134 M HA -0.050 4.428 4.480 -0.003 0.000 0.264 134 M C 2.545 178.872 176.300 0.046 0.000 1.067 134 M CA 1.178 56.492 55.300 0.023 0.000 1.131 134 M CB -0.371 32.236 32.600 0.012 0.000 1.368 134 M HN 0.454 nan 8.290 nan 0.000 0.416 135 A N 0.720 123.559 122.820 0.031 0.000 1.908 135 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 135 A C 2.367 180.004 177.584 0.087 0.000 1.181 135 A CA 2.043 54.115 52.037 0.059 0.000 0.627 135 A CB -0.940 18.071 19.000 0.019 0.000 0.818 135 A HN 0.503 nan 8.150 nan 0.000 0.445 136 A N -0.157 122.689 122.820 0.044 0.000 1.933 136 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 136 A C 2.123 179.726 177.584 0.032 0.000 1.175 136 A CA 1.516 53.571 52.037 0.030 0.000 0.628 136 A CB -0.571 18.435 19.000 0.011 0.000 0.814 136 A HN 0.521 nan 8.150 nan 0.000 0.444 137 I N -2.127 118.469 120.570 0.043 0.000 2.179 137 I HA -0.258 3.911 4.170 -0.003 0.000 0.242 137 I C 2.470 178.613 176.117 0.043 0.000 1.088 137 I CA 1.802 63.124 61.300 0.036 0.000 1.357 137 I CB -0.476 37.549 38.000 0.042 0.000 1.051 137 I HN 0.533 nan 8.210 nan 0.000 0.409 138 Y N 1.507 121.800 120.300 -0.012 0.000 2.097 138 Y HA -0.267 4.282 4.550 -0.002 0.000 0.282 138 Y C 2.457 178.350 175.900 -0.012 0.000 1.152 138 Y CA 1.872 59.965 58.100 -0.012 0.000 1.136 138 Y CB -0.499 37.951 38.460 -0.017 0.000 0.975 138 Y HN -0.134 nan 8.280 nan 0.000 0.498 139 V N 0.412 120.322 119.914 -0.007 0.000 2.358 139 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 139 V C 1.862 177.894 176.094 -0.103 0.000 1.047 139 V CA 2.225 64.486 62.300 -0.065 0.000 1.035 139 V CB -0.605 31.238 31.823 0.034 0.000 0.658 139 V HN 0.381 nan 8.190 nan 0.000 0.452 140 D N -0.525 119.836 120.400 -0.065 0.000 2.194 140 D HA -0.046 4.592 4.640 -0.003 0.000 0.204 140 D C 1.920 178.175 176.300 -0.076 0.000 0.964 140 D CA 0.975 54.941 54.000 -0.057 0.000 0.846 140 D CB 0.267 41.049 40.800 -0.030 0.000 0.962 140 D HN 0.367 nan 8.370 nan 0.000 0.490 141 V N -0.054 119.800 119.914 -0.100 0.000 2.908 141 V HA 0.119 4.237 4.120 -0.003 0.000 0.240 141 V C 2.114 178.131 176.094 -0.129 0.000 1.117 141 V CA 0.328 62.575 62.300 -0.088 0.000 1.133 141 V CB 0.513 32.304 31.823 -0.053 0.000 0.857 141 V HN 0.054 nan 8.190 nan 0.000 0.478 142 I N 0.656 121.091 120.570 -0.226 0.000 2.729 142 I HA -0.045 4.123 4.170 -0.003 0.000 0.256 142 I C 2.607 178.524 176.117 -0.334 0.000 1.115 142 I CA 1.273 62.410 61.300 -0.271 0.000 1.446 142 I CB -0.292 37.522 38.000 -0.309 0.000 1.176 142 I HN 0.380 nan 8.210 nan 0.000 0.446 143 S N 1.644 117.041 115.700 -0.504 0.000 2.399 143 S HA -0.016 4.452 4.470 -0.003 0.000 0.231 143 S C -0.495 174.006 174.600 -0.166 0.000 1.022 143 S CA 0.737 58.712 58.200 -0.375 0.000 0.983 143 S CB -1.723 61.255 63.200 -0.370 0.000 0.803 143 S HN 0.238 nan 8.310 nan 0.000 0.480 144 P HA 0.155 nan 4.420 nan 0.000 0.229 144 P C 1.091 178.354 177.300 -0.063 0.000 1.160 144 P CA 0.526 63.578 63.100 -0.079 0.000 0.777 144 P CB -0.149 31.509 31.700 -0.070 0.000 0.814 145 L N -2.215 118.964 121.223 -0.074 0.000 2.552 145 L HA 0.197 4.535 4.340 -0.003 0.000 0.227 145 L C 1.255 178.106 176.870 -0.032 0.000 1.146 145 L CA 0.355 55.165 54.840 -0.050 0.000 0.858 145 L CB -0.520 41.508 42.059 -0.053 0.000 0.969 145 L HN 0.093 nan 8.230 nan 0.000 0.451 146 G N -0.987 107.795 108.800 -0.030 0.000 2.561 146 G HA2 0.399 4.357 3.960 -0.003 0.000 0.310 146 G HA3 0.399 4.357 3.960 -0.003 0.000 0.310 146 G C -2.901 172.000 174.900 0.001 0.000 1.292 146 G CA -0.580 44.515 45.100 -0.008 0.000 0.811 146 G HN -0.275 nan 8.290 nan 0.000 0.482 147 P HA 0.257 nan 4.420 nan 0.000 0.268 147 P C -0.155 177.170 177.300 0.041 0.000 1.204 147 P CA -0.221 62.895 63.100 0.026 0.000 0.768 147 P CB 0.378 32.097 31.700 0.032 0.000 0.842 148 R N 2.899 123.424 120.500 0.041 0.000 2.585 148 R HA 0.216 4.554 4.340 -0.003 0.000 0.275 148 R C 0.235 176.586 176.300 0.086 0.000 1.018 148 R CA -0.310 55.828 56.100 0.063 0.000 1.072 148 R CB -0.296 30.034 30.300 0.050 0.000 0.953 148 R HN 0.438 nan 8.270 nan 0.000 0.419 149 I N 3.449 124.088 120.570 0.115 0.000 2.421 149 I HA -0.025 4.143 4.170 -0.003 0.000 0.291 149 I C 0.406 176.583 176.117 0.102 0.000 1.089 149 I CA -0.083 61.289 61.300 0.121 0.000 1.354 149 I CB 0.623 38.686 38.000 0.105 0.000 1.413 149 I HN 0.344 nan 8.210 nan 0.000 0.513 150 Q N 6.019 125.894 119.800 0.124 0.000 2.323 150 Q HA 0.246 4.584 4.340 -0.003 0.000 0.257 150 Q C -0.450 175.657 176.000 0.178 0.000 1.022 150 Q CA -0.204 55.664 55.803 0.108 0.000 0.919 150 Q CB 1.565 30.353 28.738 0.083 0.000 1.220 150 Q HN 0.401 nan 8.270 nan 0.000 0.427 151 V N 3.762 123.735 119.914 0.098 0.000 2.383 151 V HA 0.336 4.454 4.120 -0.003 0.000 0.275 151 V C 0.488 176.627 176.094 0.075 0.000 1.036 151 V CA -0.387 61.965 62.300 0.088 0.000 0.889 151 V CB 1.337 33.103 31.823 -0.095 0.000 0.985 151 V HN 0.810 nan 8.190 nan 0.000 0.459 152 T N 2.006 116.637 114.554 0.129 0.000 2.856 152 T HA 0.928 5.276 4.350 -0.003 0.000 0.283 152 T C 0.058 174.667 174.700 -0.152 0.000 1.008 152 T CA 0.054 62.160 62.100 0.011 0.000 0.997 152 T CB 2.082 70.971 68.868 0.035 0.000 0.992 152 T HN 1.061 nan 8.240 nan 0.000 0.454 153 G N 0.617 109.285 108.800 -0.220 0.000 2.474 153 G HA2 0.455 4.413 3.960 -0.003 0.000 0.234 153 G HA3 0.455 4.413 3.960 -0.003 0.000 0.234 153 G C -0.873 173.935 174.900 -0.154 0.000 1.204 153 G CA -0.272 44.554 45.100 -0.456 0.000 0.939 153 G HN 1.015 nan 8.290 nan 0.000 0.491 154 S N 1.177 116.817 115.700 -0.100 0.000 2.455 154 S HA 0.434 4.903 4.470 -0.003 0.000 0.278 154 S C -1.024 173.553 174.600 -0.039 0.000 1.216 154 S CA -0.673 57.513 58.200 -0.023 0.000 1.055 154 S CB 1.195 64.397 63.200 0.005 0.000 0.939 154 S HN 0.198 nan 8.310 nan 0.000 0.494 155 P HA -0.065 nan 4.420 nan 0.000 0.216 155 P C 1.347 178.633 177.300 -0.024 0.000 1.150 155 P CA 1.396 64.482 63.100 -0.024 0.000 0.837 155 P CB 0.025 31.718 31.700 -0.012 0.000 0.786 156 A N -0.548 122.261 122.820 -0.018 0.000 1.873 156 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 156 A C 2.326 179.894 177.584 -0.027 0.000 1.186 156 A CA 1.772 53.799 52.037 -0.017 0.000 0.616 156 A CB -1.708 17.286 19.000 -0.009 0.000 0.823 156 A HN 0.018 nan 8.150 nan 0.000 0.442 157 V N 0.166 120.060 119.914 -0.034 0.000 2.324 157 V HA -0.273 3.845 4.120 -0.003 0.000 0.250 157 V C 2.378 178.436 176.094 -0.061 0.000 1.060 157 V CA 2.021 64.289 62.300 -0.053 0.000 1.042 157 V CB -0.766 31.019 31.823 -0.063 0.000 0.650 157 V HN 0.566 nan 8.190 nan 0.000 0.450 158 L N -0.646 120.543 121.223 -0.057 0.000 2.552 158 L HA -0.070 4.268 4.340 -0.003 0.000 0.227 158 L C 2.375 179.218 176.870 -0.044 0.000 1.146 158 L CA 0.745 55.550 54.840 -0.058 0.000 0.858 158 L CB -0.410 41.613 42.059 -0.061 0.000 0.969 158 L HN 0.399 nan 8.230 nan 0.000 0.451 159 Q N -0.754 119.025 119.800 -0.036 0.000 2.389 159 Q HA -0.016 4.323 4.340 -0.003 0.000 0.204 159 Q C 1.093 177.075 176.000 -0.030 0.000 0.944 159 Q CA 0.085 55.871 55.803 -0.028 0.000 0.908 159 Q CB 0.286 29.011 28.738 -0.021 0.000 1.002 159 Q HN 0.300 nan 8.270 nan 0.000 0.493 160 S N 1.881 117.558 115.700 -0.038 0.000 2.515 160 S HA 0.037 4.505 4.470 -0.003 0.000 0.285 160 S C -1.560 173.017 174.600 -0.039 0.000 1.265 160 S CA -1.364 56.813 58.200 -0.039 0.000 1.079 160 S CB 0.743 63.914 63.200 -0.049 0.000 0.877 160 S HN 0.062 nan 8.310 nan 0.000 0.493 161 P HA -0.102 nan 4.420 nan 0.000 0.220 161 P C 0.856 178.135 177.300 -0.036 0.000 1.148 161 P CA 1.052 64.134 63.100 -0.031 0.000 0.803 161 P CB 0.167 31.852 31.700 -0.025 0.000 0.782 162 Q N -0.393 119.384 119.800 -0.038 0.000 2.123 162 Q HA -0.049 4.289 4.340 -0.003 0.000 0.199 162 Q C 2.331 178.300 176.000 -0.051 0.000 0.966 162 Q CA 1.030 56.809 55.803 -0.041 0.000 0.845 162 Q CB -1.141 27.576 28.738 -0.034 0.000 0.907 162 Q HN 0.049 nan 8.270 nan 0.000 0.439 163 V N 0.687 120.564 119.914 -0.063 0.000 2.343 163 V HA -0.278 3.841 4.120 -0.003 0.000 0.247 163 V C 2.225 178.274 176.094 -0.075 0.000 1.051 163 V CA 1.616 63.869 62.300 -0.078 0.000 1.036 163 V CB -0.504 31.265 31.823 -0.091 0.000 0.654 163 V HN 0.387 nan 8.190 nan 0.000 0.451 164 Q N -0.115 119.648 119.800 -0.063 0.000 2.061 164 Q HA -0.196 4.142 4.340 -0.003 0.000 0.204 164 Q C 2.468 178.433 176.000 -0.059 0.000 0.984 164 Q CA 2.101 57.869 55.803 -0.059 0.000 0.846 164 Q CB -0.799 27.915 28.738 -0.040 0.000 0.902 164 Q HN 0.651 nan 8.270 nan 0.000 0.421 165 A N 1.343 124.134 122.820 -0.048 0.000 1.883 165 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 165 A C 2.118 179.668 177.584 -0.057 0.000 1.186 165 A CA 1.843 53.854 52.037 -0.043 0.000 0.624 165 A CB -0.421 18.557 19.000 -0.037 0.000 0.822 165 A HN 0.292 nan 8.150 nan 0.000 0.444 166 K N -0.584 119.779 120.400 -0.062 0.000 2.097 166 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 166 K C 1.902 178.441 176.600 -0.101 0.000 1.049 166 K CA 1.236 57.483 56.287 -0.066 0.000 0.933 166 K CB -0.344 32.123 32.500 -0.056 0.000 0.717 166 K HN 0.308 nan 8.250 nan 0.000 0.442 167 V N 1.432 121.272 119.914 -0.123 0.000 2.255 167 V HA -0.283 3.835 4.120 -0.003 0.000 0.247 167 V C 2.230 178.177 176.094 -0.245 0.000 1.051 167 V CA 1.797 63.990 62.300 -0.177 0.000 1.018 167 V CB -0.408 31.312 31.823 -0.172 0.000 0.641 167 V HN 0.297 nan 8.190 nan 0.000 0.445 168 R N -0.102 120.266 120.500 -0.219 0.000 2.092 168 R HA -0.077 4.261 4.340 -0.003 0.000 0.231 168 R C 2.381 178.504 176.300 -0.294 0.000 1.119 168 R CA 1.382 57.292 56.100 -0.317 0.000 0.970 168 R CB -0.564 29.690 30.300 -0.076 0.000 0.864 168 R HN 0.544 nan 8.270 nan 0.000 0.440 169 A N 0.297 123.029 122.820 -0.147 0.000 1.930 169 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 169 A C 2.084 179.601 177.584 -0.112 0.000 1.175 169 A CA 1.701 53.685 52.037 -0.087 0.000 0.627 169 A CB -0.582 18.389 19.000 -0.048 0.000 0.815 169 A HN 0.240 nan 8.150 nan 0.000 0.443 170 T N 0.479 114.947 114.554 -0.143 0.000 2.857 170 T HA -0.007 4.342 4.350 -0.003 0.000 0.266 170 T C 1.768 176.364 174.700 -0.173 0.000 1.048 170 T CA 1.208 63.232 62.100 -0.126 0.000 1.139 170 T CB -0.341 68.455 68.868 -0.121 0.000 0.874 170 T HN 0.365 nan 8.240 nan 0.000 0.455 171 L N 0.603 121.637 121.223 -0.316 0.000 2.079 171 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 171 L C 2.424 179.144 176.870 -0.249 0.000 1.081 171 L CA 0.743 55.340 54.840 -0.405 0.000 0.752 171 L CB -0.597 40.961 42.059 -0.834 0.000 0.896 171 L HN 0.232 nan 8.230 nan 0.000 0.433 172 L N 0.336 121.442 121.223 -0.195 0.000 2.046 172 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 172 L C 2.669 179.565 176.870 0.043 0.000 1.077 172 L CA 1.964 56.837 54.840 0.056 0.000 0.747 172 L CB -0.750 41.362 42.059 0.089 0.000 0.896 172 L HN 0.138 nan 8.230 nan 0.000 0.432 173 A N -0.388 122.435 122.820 0.004 0.000 1.917 173 A HA -0.150 4.169 4.320 -0.003 0.000 0.219 173 A C 2.339 179.960 177.584 0.062 0.000 1.182 173 A CA 1.786 53.843 52.037 0.033 0.000 0.633 173 A CB -1.638 17.377 19.000 0.024 0.000 0.819 173 A HN 0.549 nan 8.150 nan 0.000 0.448 174 G N -0.438 108.380 108.800 0.030 0.000 2.422 174 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.218 174 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.218 174 G C 1.369 176.322 174.900 0.087 0.000 1.140 174 G CA 0.955 46.081 45.100 0.044 0.000 0.775 174 G HN 0.382 nan 8.290 nan 0.000 0.545 175 I N 0.633 121.264 120.570 0.102 0.000 2.252 175 I HA -0.059 4.109 4.170 -0.003 0.000 0.245 175 I C 2.680 178.875 176.117 0.131 0.000 1.102 175 I CA 0.816 62.198 61.300 0.136 0.000 1.385 175 I CB -0.773 37.323 38.000 0.160 0.000 1.064 175 I HN 0.161 nan 8.210 nan 0.000 0.414 176 R N 1.566 122.130 120.500 0.107 0.000 2.096 176 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 176 R C 2.143 178.518 176.300 0.125 0.000 1.127 176 R CA 1.659 57.813 56.100 0.090 0.000 0.968 176 R CB -0.181 30.149 30.300 0.050 0.000 0.861 176 R HN 0.326 nan 8.270 nan 0.000 0.440 177 A N 0.447 123.369 122.820 0.171 0.000 1.930 177 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 177 A C 2.326 180.064 177.584 0.257 0.000 1.175 177 A CA 1.481 53.668 52.037 0.250 0.000 0.627 177 A CB -0.511 18.647 19.000 0.264 0.000 0.815 177 A HN 0.451 nan 8.150 nan 0.000 0.443 178 A N -0.500 122.467 122.820 0.245 0.000 1.969 178 A HA 0.060 4.378 4.320 -0.003 0.000 0.218 178 A C 2.167 180.017 177.584 0.443 0.000 1.169 178 A CA 1.571 53.837 52.037 0.382 0.000 0.635 178 A CB -0.769 18.434 19.000 0.338 0.000 0.810 178 A HN 0.344 nan 8.150 nan 0.000 0.445 179 V N -0.225 119.856 119.914 0.277 0.000 2.343 179 V HA -0.237 3.882 4.120 -0.003 0.000 0.247 179 V C 2.484 178.702 176.094 0.208 0.000 1.051 179 V CA 1.971 64.397 62.300 0.209 0.000 1.036 179 V CB -0.768 31.126 31.823 0.117 0.000 0.654 179 V HN 0.605 nan 8.190 nan 0.000 0.451 180 L N -0.470 120.875 121.223 0.203 0.000 2.056 180 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 180 L C 2.074 179.078 176.870 0.223 0.000 1.078 180 L CA 2.033 56.979 54.840 0.178 0.000 0.749 180 L CB -0.855 41.305 42.059 0.169 0.000 0.901 180 L HN 0.546 nan 8.230 nan 0.000 0.433 181 W N 0.347 121.689 121.300 0.071 0.000 2.302 181 W HA -0.283 4.376 4.660 -0.002 0.000 0.320 181 W C 2.694 179.175 176.519 -0.064 0.000 1.241 181 W CA 2.519 59.859 57.345 -0.008 0.000 1.264 181 W CB -0.742 28.687 29.460 -0.052 0.000 1.154 181 W HN 0.333 nan 8.180 nan 0.000 0.483 182 H N -0.426 118.572 119.070 -0.121 0.000 2.389 182 H HA -0.118 4.437 4.556 -0.003 0.000 0.299 182 H C 2.116 177.356 175.328 -0.146 0.000 1.081 182 H CA 1.998 57.872 56.048 -0.290 0.000 1.345 182 H CB -0.649 28.995 29.762 -0.196 0.000 1.393 182 H HN 0.356 nan 8.280 nan 0.000 0.520 183 Q N 0.600 120.438 119.800 0.064 0.000 2.234 183 Q HA -0.093 4.245 4.340 -0.003 0.000 0.206 183 Q C 2.057 178.063 176.000 0.009 0.000 0.980 183 Q CA 1.488 57.312 55.803 0.034 0.000 0.869 183 Q CB 0.196 28.963 28.738 0.049 0.000 0.912 183 Q HN 0.358 nan 8.270 nan 0.000 0.436 184 V N -4.503 115.416 119.914 0.008 0.000 3.514 184 V HA 0.484 4.602 4.120 -0.003 0.000 0.301 184 V C 0.869 176.940 176.094 -0.040 0.000 1.346 184 V CA 0.596 62.902 62.300 0.010 0.000 1.156 184 V CB 0.033 31.898 31.823 0.070 0.000 1.029 184 V HN 0.343 nan 8.190 nan 0.000 0.428 185 G N -0.774 107.960 108.800 -0.110 0.000 2.184 185 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.206 185 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.206 185 G C 0.647 175.394 174.900 -0.255 0.000 0.995 185 G CA -0.108 44.908 45.100 -0.140 0.000 0.651 185 G HN 1.380 nan 8.290 nan 0.000 0.511 186 G N -0.235 108.290 108.800 -0.458 0.000 2.636 186 G HA2 0.735 4.694 3.960 -0.003 0.000 0.246 186 G HA3 0.735 4.694 3.960 -0.003 0.000 0.246 186 G C 0.522 174.598 174.900 -1.373 0.000 1.216 186 G CA 0.716 45.257 45.100 -0.932 0.000 0.854 186 G HN 1.663 nan 8.290 nan 0.000 0.572 187 G N -0.653 107.353 108.800 -1.323 0.000 2.322 187 G HA2 0.281 4.239 3.960 -0.003 0.000 0.295 187 G HA3 0.281 4.239 3.960 -0.003 0.000 0.295 187 G C 0.504 175.273 174.900 -0.219 0.000 1.369 187 G CA -0.256 44.234 45.100 -1.017 0.000 0.821 187 G HN 0.612 nan 8.290 nan 0.000 0.536 188 R N -0.849 119.628 120.500 -0.038 0.000 2.097 188 R HA -0.034 4.304 4.340 -0.003 0.000 0.236 188 R C 2.531 178.782 176.300 -0.081 0.000 1.135 188 R CA 1.995 58.141 56.100 0.075 0.000 0.934 188 R CB -0.429 29.897 30.300 0.044 0.000 0.846 188 R HN 0.495 nan 8.270 nan 0.000 0.431 189 L N 0.392 121.502 121.223 -0.188 0.000 2.056 189 L HA -0.202 4.136 4.340 -0.003 0.000 0.207 189 L C 2.893 179.453 176.870 -0.516 0.000 1.078 189 L CA 1.119 55.669 54.840 -0.483 0.000 0.749 189 L CB -0.702 41.197 42.059 -0.266 0.000 0.901 189 L HN 0.382 nan 8.230 nan 0.000 0.433 190 Q N 0.691 120.410 119.800 -0.136 0.000 2.112 190 Q HA -0.276 4.062 4.340 -0.003 0.000 0.206 190 Q C 2.254 178.298 176.000 0.072 0.000 0.987 190 Q CA 2.048 57.881 55.803 0.050 0.000 0.858 190 Q CB -0.296 28.489 28.738 0.078 0.000 0.905 190 Q HN 0.412 nan 8.270 nan 0.000 0.420 191 L N 0.264 121.532 121.223 0.075 0.000 2.109 191 L HA -0.061 4.277 4.340 -0.003 0.000 0.207 191 L C 2.416 179.280 176.870 -0.009 0.000 1.086 191 L CA 1.456 56.359 54.840 0.106 0.000 0.760 191 L CB -0.376 41.811 42.059 0.212 0.000 0.910 191 L HN 0.221 nan 8.230 nan 0.000 0.437 192 M N -1.881 117.627 119.600 -0.154 0.000 2.296 192 M HA -0.139 4.339 4.480 -0.003 0.000 0.265 192 M C 1.165 177.478 176.300 0.022 0.000 1.064 192 M CA 1.371 56.572 55.300 -0.164 0.000 1.109 192 M CB -0.188 32.177 32.600 -0.390 0.000 1.396 192 M HN 0.187 nan 8.290 nan 0.000 0.430 193 F N -0.973 119.013 119.950 0.061 0.000 2.721 193 F HA 0.140 4.665 4.527 -0.003 0.000 0.301 193 F C 1.829 177.651 175.800 0.038 0.000 1.096 193 F CA -0.173 57.857 58.000 0.050 0.000 1.308 193 F CB -0.479 38.559 39.000 0.063 0.000 1.086 193 F HN 0.087 nan 8.300 nan 0.000 0.587 194 S N -1.220 114.589 115.700 0.182 0.000 2.941 194 S HA 0.218 4.686 4.470 -0.003 0.000 0.251 194 S C 1.540 176.103 174.600 -0.062 0.000 1.029 194 S CA -0.568 57.654 58.200 0.037 0.000 1.062 194 S CB 0.029 63.282 63.200 0.088 0.000 0.977 194 S HN 0.203 nan 8.310 nan 0.000 0.552 195 R N 3.341 123.836 120.500 -0.009 0.000 2.080 195 R HA -0.165 4.173 4.340 -0.003 0.000 0.236 195 R C 2.368 178.628 176.300 -0.068 0.000 1.137 195 R CA 2.212 58.291 56.100 -0.034 0.000 0.943 195 R CB -0.528 29.766 30.300 -0.010 0.000 0.846 195 R HN 0.755 nan 8.270 nan 0.000 0.431 196 N N 0.146 118.809 118.700 -0.062 0.000 2.223 196 N HA -0.206 4.532 4.740 -0.003 0.000 0.185 196 N C 1.344 176.789 175.510 -0.108 0.000 1.016 196 N CA 0.965 53.975 53.050 -0.067 0.000 0.863 196 N CB -0.241 38.219 38.487 -0.045 0.000 0.983 196 N HN 0.155 nan 8.380 nan 0.000 0.429 197 R N 0.899 121.283 120.500 -0.194 0.000 2.081 197 R HA 0.065 4.403 4.340 -0.003 0.000 0.235 197 R C 2.532 178.681 176.300 -0.252 0.000 1.131 197 R CA 0.564 56.477 56.100 -0.311 0.000 0.960 197 R CB -0.948 28.902 30.300 -0.748 0.000 0.856 197 R HN 0.384 nan 8.270 nan 0.000 0.436 198 L N -0.080 121.015 121.223 -0.214 0.000 2.056 198 L HA -0.123 4.216 4.340 -0.003 0.000 0.207 198 L C 2.400 179.230 176.870 -0.066 0.000 1.078 198 L CA 1.529 56.313 54.840 -0.094 0.000 0.749 198 L CB -0.936 41.088 42.059 -0.059 0.000 0.901 198 L HN 0.117 nan 8.230 nan 0.000 0.433 199 T N -0.993 113.520 114.554 -0.068 0.000 2.708 199 T HA -0.179 4.169 4.350 -0.003 0.000 0.266 199 T C 1.954 176.632 174.700 -0.035 0.000 1.037 199 T CA 2.008 64.079 62.100 -0.050 0.000 1.146 199 T CB -0.265 68.576 68.868 -0.046 0.000 0.865 199 T HN 0.335 nan 8.240 nan 0.000 0.435 200 T N 1.498 116.029 114.554 -0.038 0.000 2.746 200 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 200 T C 2.107 176.809 174.700 0.004 0.000 1.039 200 T CA 1.361 63.450 62.100 -0.018 0.000 1.142 200 T CB -0.270 68.584 68.868 -0.023 0.000 0.866 200 T HN 0.274 nan 8.240 nan 0.000 0.444 201 Q N 1.353 121.157 119.800 0.007 0.000 2.119 201 Q HA 0.134 4.472 4.340 -0.003 0.000 0.201 201 Q C 2.255 178.277 176.000 0.036 0.000 0.972 201 Q CA 1.694 57.528 55.803 0.053 0.000 0.847 201 Q CB -0.677 28.111 28.738 0.084 0.000 0.903 201 Q HN 0.468 nan 8.270 nan 0.000 0.433 202 A N 0.564 123.381 122.820 -0.004 0.000 1.902 202 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 202 A C 1.992 179.576 177.584 -0.002 0.000 1.181 202 A CA 1.654 53.678 52.037 -0.021 0.000 0.623 202 A CB -0.436 18.536 19.000 -0.047 0.000 0.818 202 A HN 0.400 nan 8.150 nan 0.000 0.443 203 K N -0.775 119.626 120.400 0.002 0.000 2.057 203 K HA -0.174 4.145 4.320 -0.003 0.000 0.207 203 K C 2.392 179.011 176.600 0.033 0.000 1.049 203 K CA 1.301 57.593 56.287 0.010 0.000 0.931 203 K CB -0.138 32.364 32.500 0.004 0.000 0.714 203 K HN 0.481 nan 8.250 nan 0.000 0.440 204 Q N 1.261 121.089 119.800 0.047 0.000 2.084 204 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 204 Q C 1.985 178.056 176.000 0.118 0.000 0.978 204 Q CA 1.544 57.391 55.803 0.074 0.000 0.844 204 Q CB -0.101 28.684 28.738 0.078 0.000 0.898 204 Q HN 0.371 nan 8.270 nan 0.000 0.426 205 I N 0.437 121.079 120.570 0.119 0.000 2.252 205 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 205 I C 2.342 178.524 176.117 0.109 0.000 1.102 205 I CA 0.737 62.131 61.300 0.157 0.000 1.385 205 I CB -0.246 37.813 38.000 0.100 0.000 1.064 205 I HN 0.132 nan 8.210 nan 0.000 0.414 206 L N 0.413 121.667 121.223 0.052 0.000 2.093 206 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 206 L C 2.820 179.709 176.870 0.032 0.000 1.085 206 L CA 1.243 56.097 54.840 0.022 0.000 0.755 206 L CB -0.701 41.360 42.059 0.003 0.000 0.904 206 L HN 0.225 nan 8.230 nan 0.000 0.435 207 A N -0.510 122.343 122.820 0.055 0.000 1.902 207 A HA -0.292 4.026 4.320 -0.003 0.000 0.217 207 A C 2.174 179.817 177.584 0.099 0.000 1.181 207 A CA 1.898 53.972 52.037 0.061 0.000 0.623 207 A CB -0.806 18.230 19.000 0.061 0.000 0.818 207 A HN 0.520 nan 8.150 nan 0.000 0.443 208 H N 0.075 119.162 119.070 0.027 0.000 2.421 208 H HA 0.046 4.601 4.556 -0.002 0.000 0.298 208 H C 1.452 176.797 175.328 0.028 0.000 1.087 208 H CA 1.648 57.715 56.048 0.032 0.000 1.330 208 H CB -0.354 29.438 29.762 0.050 0.000 1.388 208 H HN 0.368 nan 8.280 nan 0.000 0.526 209 L N -0.240 120.904 121.223 -0.132 0.000 2.552 209 L HA 0.038 4.376 4.340 -0.003 0.000 0.227 209 L C 0.173 176.986 176.870 -0.096 0.000 1.146 209 L CA 0.976 55.713 54.840 -0.172 0.000 0.858 209 L CB 0.169 42.175 42.059 -0.090 0.000 0.969 209 L HN 0.233 nan 8.230 nan 0.000 0.451 210 T N -1.029 113.496 114.554 -0.049 0.000 3.658 210 T HA 0.183 4.531 4.350 -0.003 0.000 0.245 210 T C -1.867 172.829 174.700 -0.007 0.000 1.292 210 T CA -0.681 61.404 62.100 -0.025 0.000 1.598 210 T CB 0.920 69.780 68.868 -0.013 0.000 0.861 210 T HN -0.030 nan 8.240 nan 0.000 0.663 211 P HA -0.045 nan 4.420 nan 0.000 0.223 211 P C 1.069 178.373 177.300 0.007 0.000 1.151 211 P CA 0.930 64.037 63.100 0.011 0.000 0.787 211 P CB 0.448 32.157 31.700 0.014 0.000 0.788 212 E N 0.050 120.250 120.200 -0.001 0.000 2.136 212 E HA -0.155 4.193 4.350 -0.003 0.000 0.202 212 E C 1.158 177.759 176.600 0.002 0.000 1.019 212 E CA 0.996 57.396 56.400 -0.001 0.000 0.819 212 E CB -0.647 29.050 29.700 -0.005 0.000 0.739 212 E HN 0.331 nan 8.360 nan 0.000 0.458 213 L N 0.000 121.224 121.223 0.002 0.000 2.949 213 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 213 L CA 0.000 54.842 54.840 0.004 0.000 0.813 213 L CB 0.000 42.060 42.059 0.001 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502