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 2x3y_1_D DATA FIRST_RESID 3 DATA SEQUENCE NRELTYITNS IAEAQRVMAA MLADERLLAT VRKVADACIA SIAQGGKVLL DATA SEQUENCE AGNGGSAADA QHIAGEFVSR FAFDRPGLPA VALTTDTSIL TAIGNDYGYE DATA SEQUENCE KLFSRQVQAL GNEGDVLIGY STSGKSPNIL AAFREAKAKG MTCVGFTGNR DATA SEQUENCE GGEMRELCDL LLEVPSADTP KIQEGHLVLG HIVCGLVEHS IFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.526 175.510 0.027 0.000 1.280 3 N CA 0.000 53.061 53.050 0.018 0.000 0.885 3 N CB 0.000 38.494 38.487 0.012 0.000 1.341 4 R N 0.916 121.432 120.500 0.027 0.000 2.153 4 R HA -0.186 4.154 4.340 0.000 0.000 0.252 4 R C 0.929 177.271 176.300 0.069 0.000 1.158 4 R CA 2.061 58.187 56.100 0.043 0.000 0.975 4 R CB -0.051 30.267 30.300 0.030 0.000 0.871 4 R HN 0.583 nan 8.270 nan 0.000 0.450 5 E N 0.062 120.294 120.200 0.053 0.000 2.070 5 E HA -0.248 4.102 4.350 0.000 0.000 0.197 5 E C 1.937 178.606 176.600 0.115 0.000 1.004 5 E CA 1.494 57.941 56.400 0.077 0.000 0.805 5 E CB -0.197 29.529 29.700 0.043 0.000 0.744 5 E HN 0.182 nan 8.360 nan 0.000 0.451 6 L N 0.896 122.164 121.223 0.074 0.000 2.046 6 L HA -0.165 4.175 4.340 0.000 0.000 0.208 6 L C 2.170 179.078 176.870 0.063 0.000 1.077 6 L CA 1.930 56.807 54.840 0.061 0.000 0.747 6 L CB -0.754 41.328 42.059 0.038 0.000 0.896 6 L HN 0.044 nan 8.230 nan 0.000 0.432 7 T N -1.381 113.215 114.554 0.070 0.000 2.684 7 T HA -0.267 4.084 4.350 0.000 0.000 0.267 7 T C 1.656 176.403 174.700 0.078 0.000 1.036 7 T CA 1.958 64.095 62.100 0.062 0.000 1.148 7 T CB -0.564 68.341 68.868 0.062 0.000 0.863 7 T HN 0.536 nan 8.240 nan 0.000 0.436 8 Y N 1.568 121.871 120.300 0.004 0.000 2.181 8 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 8 Y C 1.992 177.895 175.900 0.005 0.000 1.146 8 Y CA 0.945 59.048 58.100 0.004 0.000 1.164 8 Y CB -0.482 37.980 38.460 0.004 0.000 0.982 8 Y HN 0.189 nan 8.280 nan 0.000 0.515 9 I N -0.171 120.418 120.570 0.030 0.000 2.142 9 I HA -0.354 3.816 4.170 0.000 0.000 0.240 9 I C 2.518 178.572 176.117 -0.105 0.000 1.078 9 I CA 2.087 63.355 61.300 -0.052 0.000 1.343 9 I CB -0.924 37.103 38.000 0.046 0.000 1.046 9 I HN 0.376 nan 8.210 nan 0.000 0.405 10 T N -1.130 113.392 114.554 -0.053 0.000 2.777 10 T HA -0.126 4.224 4.350 0.000 0.000 0.266 10 T C 1.749 176.404 174.700 -0.076 0.000 1.040 10 T CA 1.340 63.411 62.100 -0.048 0.000 1.141 10 T CB -0.585 68.272 68.868 -0.019 0.000 0.868 10 T HN 0.190 nan 8.240 nan 0.000 0.444 11 N N 1.738 120.383 118.700 -0.092 0.000 2.094 11 N HA -0.058 4.682 4.740 0.000 0.000 0.191 11 N C 2.214 177.634 175.510 -0.151 0.000 1.023 11 N CA 1.524 54.512 53.050 -0.103 0.000 0.857 11 N CB -0.707 37.728 38.487 -0.086 0.000 1.013 11 N HN 0.463 nan 8.380 nan 0.000 0.426 12 S N 0.762 116.307 115.700 -0.259 0.000 2.368 12 S HA 0.048 4.519 4.470 0.000 0.000 0.224 12 S C 2.083 176.599 174.600 -0.140 0.000 1.029 12 S CA 0.568 58.613 58.200 -0.257 0.000 0.988 12 S CB -0.088 62.865 63.200 -0.411 0.000 0.838 12 S HN 0.283 nan 8.310 nan 0.000 0.462 13 I N 1.620 122.123 120.570 -0.112 0.000 2.252 13 I HA -0.154 4.016 4.170 0.000 0.000 0.245 13 I C 2.708 178.796 176.117 -0.048 0.000 1.102 13 I CA 0.963 62.225 61.300 -0.064 0.000 1.385 13 I CB -0.515 37.458 38.000 -0.045 0.000 1.064 13 I HN 0.251 nan 8.210 nan 0.000 0.414 14 A N 0.632 123.422 122.820 -0.051 0.000 1.908 14 A HA -0.280 4.040 4.320 0.000 0.000 0.218 14 A C 2.219 179.782 177.584 -0.035 0.000 1.181 14 A CA 2.148 54.163 52.037 -0.036 0.000 0.627 14 A CB -0.579 18.401 19.000 -0.034 0.000 0.818 14 A HN 0.402 nan 8.150 nan 0.000 0.445 15 E N 0.317 120.488 120.200 -0.047 0.000 2.085 15 E HA -0.096 4.255 4.350 0.000 0.000 0.194 15 E C 1.995 178.575 176.600 -0.033 0.000 0.994 15 E CA 1.708 58.083 56.400 -0.041 0.000 0.801 15 E CB -0.507 29.162 29.700 -0.052 0.000 0.743 15 E HN 0.475 nan 8.360 nan 0.000 0.453 16 A N 0.381 123.178 122.820 -0.037 0.000 1.930 16 A HA -0.238 4.082 4.320 0.000 0.000 0.217 16 A C 2.238 179.813 177.584 -0.014 0.000 1.175 16 A CA 1.799 53.821 52.037 -0.026 0.000 0.627 16 A CB -0.753 18.232 19.000 -0.025 0.000 0.815 16 A HN 0.442 nan 8.150 nan 0.000 0.443 17 Q N -0.421 119.370 119.800 -0.014 0.000 2.061 17 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 17 Q C 2.290 178.286 176.000 -0.006 0.000 0.984 17 Q CA 2.056 57.855 55.803 -0.007 0.000 0.846 17 Q CB -0.176 28.558 28.738 -0.008 0.000 0.902 17 Q HN 0.646 nan 8.270 nan 0.000 0.421 18 R N -0.644 119.850 120.500 -0.011 0.000 2.080 18 R HA -0.158 4.182 4.340 0.000 0.000 0.236 18 R C 2.242 178.538 176.300 -0.007 0.000 1.137 18 R CA 1.711 57.806 56.100 -0.009 0.000 0.943 18 R CB -0.393 29.899 30.300 -0.012 0.000 0.846 18 R HN 0.215 nan 8.270 nan 0.000 0.431 19 V N 1.058 120.967 119.914 -0.010 0.000 2.250 19 V HA -0.381 3.739 4.120 0.000 0.000 0.250 19 V C 2.450 178.543 176.094 -0.001 0.000 1.060 19 V CA 1.987 64.282 62.300 -0.008 0.000 1.030 19 V CB -0.409 31.406 31.823 -0.014 0.000 0.643 19 V HN 0.387 nan 8.190 nan 0.000 0.445 20 M N -0.262 119.340 119.600 0.003 0.000 2.080 20 M HA -0.177 4.304 4.480 0.000 0.000 0.260 20 M C 2.417 178.722 176.300 0.008 0.000 1.068 20 M CA 2.391 57.698 55.300 0.011 0.000 1.109 20 M CB -1.795 30.814 32.600 0.016 0.000 1.342 20 M HN 0.420 nan 8.290 nan 0.000 0.405 21 A N 0.463 123.285 122.820 0.004 0.000 1.865 21 A HA -0.050 4.270 4.320 0.000 0.000 0.217 21 A C 2.503 180.087 177.584 0.000 0.000 1.191 21 A CA 2.622 54.660 52.037 0.003 0.000 0.623 21 A CB -1.136 17.864 19.000 0.000 0.000 0.826 21 A HN 0.500 nan 8.150 nan 0.000 0.444 22 A N -0.717 122.102 122.820 -0.002 0.000 1.908 22 A HA -0.170 4.150 4.320 0.000 0.000 0.218 22 A C 2.292 179.873 177.584 -0.004 0.000 1.181 22 A CA 1.957 53.992 52.037 -0.004 0.000 0.627 22 A CB -0.570 18.426 19.000 -0.006 0.000 0.818 22 A HN 0.556 nan 8.150 nan 0.000 0.445 23 M N -1.439 118.160 119.600 -0.002 0.000 2.117 23 M HA -0.119 4.361 4.480 0.000 0.000 0.262 23 M C 2.191 178.490 176.300 -0.002 0.000 1.065 23 M CA 1.423 56.721 55.300 -0.003 0.000 1.114 23 M CB -0.459 32.144 32.600 0.004 0.000 1.361 23 M HN 0.458 nan 8.290 nan 0.000 0.408 24 L N 0.575 121.800 121.223 0.003 0.000 2.187 24 L HA -0.085 4.255 4.340 0.000 0.000 0.213 24 L C 2.098 178.967 176.870 -0.001 0.000 1.100 24 L CA 1.755 56.597 54.840 0.004 0.000 0.765 24 L CB -0.501 41.562 42.059 0.007 0.000 0.904 24 L HN 0.196 nan 8.230 nan 0.000 0.437 25 A N -2.024 120.794 122.820 -0.003 0.000 2.308 25 A HA 0.104 4.424 4.320 0.000 0.000 0.217 25 A C 0.569 178.148 177.584 -0.008 0.000 1.216 25 A CA 0.028 52.062 52.037 -0.005 0.000 0.864 25 A CB -0.387 18.610 19.000 -0.004 0.000 0.902 25 A HN 0.374 nan 8.150 nan 0.000 0.499 26 D N 0.618 121.012 120.400 -0.011 0.000 2.485 26 D HA 0.199 4.840 4.640 0.000 0.000 0.221 26 D C 0.599 176.888 176.300 -0.018 0.000 1.112 26 D CA -0.150 53.841 54.000 -0.015 0.000 0.911 26 D CB 0.503 41.292 40.800 -0.018 0.000 1.019 26 D HN 0.402 nan 8.370 nan 0.000 0.516 27 E N 1.985 122.175 120.200 -0.017 0.000 2.265 27 E HA -0.153 4.197 4.350 0.000 0.000 0.196 27 E C 1.612 178.197 176.600 -0.024 0.000 0.996 27 E CA 0.508 56.898 56.400 -0.018 0.000 0.832 27 E CB 0.470 30.162 29.700 -0.015 0.000 0.756 27 E HN 0.378 nan 8.360 nan 0.000 0.491 28 R N 0.546 121.029 120.500 -0.028 0.000 2.100 28 R HA 0.020 4.360 4.340 0.000 0.000 0.220 28 R C 2.439 178.712 176.300 -0.046 0.000 1.091 28 R CA 0.250 56.329 56.100 -0.035 0.000 0.986 28 R CB -0.038 30.241 30.300 -0.035 0.000 0.888 28 R HN 0.184 nan 8.270 nan 0.000 0.444 29 L N 0.989 122.184 121.223 -0.046 0.000 1.994 29 L HA -0.185 4.155 4.340 0.000 0.000 0.208 29 L C 1.967 178.803 176.870 -0.057 0.000 1.071 29 L CA 1.435 56.239 54.840 -0.060 0.000 0.745 29 L CB -0.239 41.790 42.059 -0.050 0.000 0.892 29 L HN 0.231 nan 8.230 nan 0.000 0.431 30 L N -0.045 121.155 121.223 -0.038 0.000 2.012 30 L HA -0.219 4.121 4.340 0.000 0.000 0.210 30 L C 2.884 179.735 176.870 -0.032 0.000 1.073 30 L CA 1.293 56.116 54.840 -0.029 0.000 0.748 30 L CB -1.111 40.938 42.059 -0.017 0.000 0.891 30 L HN 0.374 nan 8.230 nan 0.000 0.431 31 A N -0.354 122.447 122.820 -0.033 0.000 1.972 31 A HA -0.178 4.143 4.320 0.000 0.000 0.219 31 A C 2.345 179.903 177.584 -0.043 0.000 1.169 31 A CA 2.275 54.293 52.037 -0.032 0.000 0.635 31 A CB -0.767 18.215 19.000 -0.030 0.000 0.810 31 A HN 0.430 nan 8.150 nan 0.000 0.446 32 T N -0.684 113.834 114.554 -0.060 0.000 2.896 32 T HA -0.049 4.302 4.350 0.000 0.000 0.263 32 T C 1.875 176.522 174.700 -0.088 0.000 1.050 32 T CA 1.182 63.233 62.100 -0.081 0.000 1.140 32 T CB -0.326 68.477 68.868 -0.109 0.000 0.877 32 T HN 0.150 nan 8.240 nan 0.000 0.457 33 V N 2.527 122.390 119.914 -0.086 0.000 2.282 33 V HA -0.275 3.845 4.120 0.000 0.000 0.249 33 V C 2.668 178.743 176.094 -0.031 0.000 1.057 33 V CA 2.337 64.596 62.300 -0.069 0.000 1.032 33 V CB -0.625 31.172 31.823 -0.044 0.000 0.645 33 V HN 0.470 nan 8.190 nan 0.000 0.447 34 R N 0.765 121.251 120.500 -0.023 0.000 2.115 34 R HA -0.125 4.215 4.340 0.000 0.000 0.230 34 R C 2.098 178.392 176.300 -0.010 0.000 1.111 34 R CA 1.692 57.787 56.100 -0.009 0.000 0.976 34 R CB -0.471 29.825 30.300 -0.007 0.000 0.870 34 R HN 0.418 nan 8.270 nan 0.000 0.445 35 K N 0.249 120.635 120.400 -0.023 0.000 2.097 35 K HA -0.046 4.275 4.320 0.000 0.000 0.205 35 K C 1.964 178.554 176.600 -0.016 0.000 1.050 35 K CA 1.421 57.694 56.287 -0.023 0.000 0.938 35 K CB -0.047 32.432 32.500 -0.035 0.000 0.718 35 K HN 0.011 nan 8.250 nan 0.000 0.442 36 V N 1.484 121.385 119.914 -0.022 0.000 2.295 36 V HA -0.284 3.836 4.120 0.000 0.000 0.246 36 V C 2.374 178.490 176.094 0.036 0.000 1.049 36 V CA 2.095 64.395 62.300 -0.001 0.000 1.024 36 V CB -0.734 31.083 31.823 -0.009 0.000 0.648 36 V HN 0.368 nan 8.190 nan 0.000 0.447 37 A N -0.021 122.823 122.820 0.040 0.000 1.892 37 A HA -0.305 4.015 4.320 0.000 0.000 0.218 37 A C 1.985 179.592 177.584 0.039 0.000 1.188 37 A CA 2.303 54.372 52.037 0.054 0.000 0.631 37 A CB -0.747 18.276 19.000 0.037 0.000 0.822 37 A HN 0.557 nan 8.150 nan 0.000 0.447 38 D N -0.161 120.251 120.400 0.020 0.000 2.144 38 D HA -0.026 4.614 4.640 0.000 0.000 0.199 38 D C 2.233 178.541 176.300 0.014 0.000 0.984 38 D CA 1.407 55.415 54.000 0.012 0.000 0.834 38 D CB -0.445 40.357 40.800 0.003 0.000 0.955 38 D HN 0.441 nan 8.370 nan 0.000 0.465 39 A N 0.379 123.208 122.820 0.015 0.000 1.877 39 A HA -0.208 4.112 4.320 0.000 0.000 0.216 39 A C 2.550 180.150 177.584 0.026 0.000 1.186 39 A CA 1.491 53.536 52.037 0.013 0.000 0.620 39 A CB -0.987 18.018 19.000 0.007 0.000 0.822 39 A HN 0.364 nan 8.150 nan 0.000 0.443 40 C N -0.666 118.664 119.300 0.050 0.000 2.429 40 C HA -0.059 4.401 4.460 0.000 0.000 0.277 40 C C 2.567 177.599 174.990 0.070 0.000 1.262 40 C CA 0.862 59.929 59.018 0.082 0.000 1.733 40 C CB -1.392 26.448 27.740 0.167 0.000 2.010 40 C HN 0.620 nan 8.230 nan 0.000 0.483 41 I N 1.589 122.186 120.570 0.045 0.000 2.163 41 I HA -0.235 3.935 4.170 0.000 0.000 0.243 41 I C 2.774 178.889 176.117 -0.003 0.000 1.085 41 I CA 1.780 63.084 61.300 0.007 0.000 1.347 41 I CB -0.578 37.417 38.000 -0.008 0.000 1.044 41 I HN 0.292 nan 8.210 nan 0.000 0.408 42 A N -0.402 122.420 122.820 0.003 0.000 1.930 42 A HA -0.212 4.108 4.320 0.000 0.000 0.217 42 A C 2.478 180.064 177.584 0.002 0.000 1.175 42 A CA 2.046 54.083 52.037 -0.001 0.000 0.627 42 A CB -0.718 18.282 19.000 -0.001 0.000 0.815 42 A HN 0.405 nan 8.150 nan 0.000 0.443 43 S N -0.215 115.492 115.700 0.011 0.000 2.348 43 S HA -0.127 4.344 4.470 0.000 0.000 0.221 43 S C 1.930 176.539 174.600 0.014 0.000 1.033 43 S CA 1.485 59.692 58.200 0.012 0.000 1.010 43 S CB -0.506 62.703 63.200 0.015 0.000 0.891 43 S HN 0.484 nan 8.310 nan 0.000 0.442 44 I N 1.725 122.308 120.570 0.022 0.000 2.226 44 I HA -0.165 4.005 4.170 0.000 0.000 0.245 44 I C 2.764 178.882 176.117 0.001 0.000 1.100 44 I CA 1.144 62.458 61.300 0.023 0.000 1.374 44 I CB -0.529 37.493 38.000 0.036 0.000 1.057 44 I HN 0.399 nan 8.210 nan 0.000 0.413 45 A N -0.122 122.691 122.820 -0.012 0.000 2.070 45 A HA -0.224 4.096 4.320 0.000 0.000 0.220 45 A C 2.249 179.829 177.584 -0.008 0.000 1.159 45 A CA 1.448 53.472 52.037 -0.021 0.000 0.656 45 A CB -0.409 18.575 19.000 -0.027 0.000 0.800 45 A HN 0.529 nan 8.150 nan 0.000 0.453 46 Q N -0.840 118.959 119.800 -0.001 0.000 2.247 46 Q HA 0.256 4.596 4.340 0.000 0.000 0.204 46 Q C 0.811 176.814 176.000 0.006 0.000 0.872 46 Q CA 1.023 56.827 55.803 0.002 0.000 0.951 46 Q CB 0.007 28.746 28.738 0.001 0.000 1.099 46 Q HN 1.000 nan 8.270 nan 0.000 0.501 47 G N 0.026 108.831 108.800 0.009 0.000 2.163 47 G HA2 -0.202 3.758 3.960 0.000 0.000 0.213 47 G HA3 -0.202 3.758 3.960 0.000 0.000 0.213 47 G C 0.337 175.246 174.900 0.016 0.000 0.991 47 G CA -0.068 45.041 45.100 0.014 0.000 0.653 47 G HN 0.672 nan 8.290 nan 0.000 0.518 48 G N -0.280 108.529 108.800 0.015 0.000 2.525 48 G HA2 0.775 4.735 3.960 0.000 0.000 0.287 48 G HA3 0.775 4.735 3.960 0.000 0.000 0.287 48 G C 0.029 174.941 174.900 0.019 0.000 1.350 48 G CA 0.091 45.199 45.100 0.013 0.000 1.039 48 G HN 1.056 nan 8.290 nan 0.000 0.513 49 K N -2.578 117.827 120.400 0.009 0.000 2.495 49 K HA 0.692 5.012 4.320 0.000 0.000 0.268 49 K C -1.785 174.798 176.600 -0.028 0.000 1.008 49 K CA -0.917 55.372 56.287 0.003 0.000 0.882 49 K CB 2.072 34.571 32.500 -0.001 0.000 1.443 49 K HN 0.246 nan 8.250 nan 0.000 0.447 50 V N 2.174 122.044 119.914 -0.074 0.000 2.417 50 V HA 0.377 4.498 4.120 0.000 0.000 0.291 50 V C -0.553 175.445 176.094 -0.160 0.000 1.024 50 V CA -0.838 61.376 62.300 -0.143 0.000 0.861 50 V CB 1.052 32.701 31.823 -0.291 0.000 0.985 50 V HN 0.544 nan 8.190 nan 0.000 0.436 51 L N 5.867 127.012 121.223 -0.129 0.000 2.317 51 L HA 0.673 5.014 4.340 0.000 0.000 0.281 51 L C -0.925 175.849 176.870 -0.159 0.000 1.024 51 L CA -0.604 54.159 54.840 -0.127 0.000 0.810 51 L CB 1.622 43.625 42.059 -0.092 0.000 1.240 51 L HN 0.400 nan 8.230 nan 0.000 0.427 52 L N 2.623 123.746 121.223 -0.167 0.000 2.362 52 L HA 0.894 5.234 4.340 0.000 0.000 0.271 52 L C -0.258 176.460 176.870 -0.253 0.000 1.002 52 L CA -0.230 54.506 54.840 -0.173 0.000 0.818 52 L CB 2.012 43.995 42.059 -0.126 0.000 1.298 52 L HN 0.704 nan 8.230 nan 0.000 0.420 53 A N 1.126 123.746 122.820 -0.333 0.000 2.455 53 A HA 0.982 5.303 4.320 0.000 0.000 0.300 53 A C -0.507 176.770 177.584 -0.511 0.000 1.040 53 A CA -0.022 51.572 52.037 -0.739 0.000 0.697 53 A CB 1.802 20.108 19.000 -1.156 0.000 1.265 53 A HN 0.834 nan 8.150 nan 0.000 0.407 54 G N 0.922 109.381 108.800 -0.569 0.000 2.601 54 G HA2 0.532 4.493 3.960 0.000 0.000 0.291 54 G HA3 0.532 4.493 3.960 0.000 0.000 0.291 54 G C -1.781 173.120 174.900 0.002 0.000 1.456 54 G CA -0.793 44.186 45.100 -0.202 0.000 0.804 54 G HN 0.673 nan 8.290 nan 0.000 0.499 55 N N -0.215 118.548 118.700 0.105 0.000 2.430 55 N HA 0.592 5.332 4.740 0.000 0.000 0.298 55 N C 1.014 176.583 175.510 0.098 0.000 1.130 55 N CA 0.454 53.607 53.050 0.171 0.000 0.894 55 N CB 2.067 40.691 38.487 0.228 0.000 1.209 55 N HN 1.329 nan 8.380 nan 0.000 0.503 56 G N 1.407 110.266 108.800 0.098 0.000 2.660 56 G HA2 -0.406 3.555 3.960 0.000 0.000 0.321 56 G HA3 -0.406 3.555 3.960 0.000 0.000 0.321 56 G C 1.075 175.991 174.900 0.027 0.000 1.246 56 G CA 0.719 45.856 45.100 0.062 0.000 1.000 56 G HN 0.705 nan 8.290 nan 0.000 0.550 57 G N -0.606 108.205 108.800 0.019 0.000 2.442 57 G HA2 0.006 3.966 3.960 0.000 0.000 0.219 57 G HA3 0.006 3.966 3.960 0.000 0.000 0.219 57 G C 2.068 176.935 174.900 -0.056 0.000 1.141 57 G CA 2.200 47.296 45.100 -0.006 0.000 0.763 57 G HN 1.340 nan 8.290 nan 0.000 0.554 58 S N 0.895 116.557 115.700 -0.063 0.000 2.515 58 S HA 0.226 4.697 4.470 0.000 0.000 0.231 58 S C 2.550 176.988 174.600 -0.270 0.000 0.987 58 S CA 0.744 58.819 58.200 -0.209 0.000 0.936 58 S CB 0.024 63.165 63.200 -0.098 0.000 0.766 58 S HN 0.590 nan 8.310 nan 0.000 0.528 59 A N 1.988 124.740 122.820 -0.113 0.000 1.897 59 A HA 0.233 4.553 4.320 0.000 0.000 0.215 59 A C 2.391 179.916 177.584 -0.098 0.000 1.181 59 A CA 1.375 53.363 52.037 -0.082 0.000 0.620 59 A CB -1.123 17.890 19.000 0.022 0.000 0.821 59 A HN 0.503 nan 8.150 nan 0.000 0.443 60 A N 0.483 123.261 122.820 -0.070 0.000 1.892 60 A HA -0.240 4.080 4.320 0.000 0.000 0.218 60 A C 1.728 179.273 177.584 -0.065 0.000 1.188 60 A CA 2.114 54.126 52.037 -0.042 0.000 0.631 60 A CB -0.710 18.286 19.000 -0.006 0.000 0.822 60 A HN 0.463 nan 8.150 nan 0.000 0.447 61 D N -0.048 120.240 120.400 -0.187 0.000 2.144 61 D HA 0.011 4.651 4.640 0.000 0.000 0.200 61 D C 2.192 178.284 176.300 -0.346 0.000 0.978 61 D CA 1.355 55.184 54.000 -0.285 0.000 0.833 61 D CB -0.517 39.987 40.800 -0.493 0.000 0.961 61 D HN 0.438 nan 8.370 nan 0.000 0.470 62 A N 1.259 123.806 122.820 -0.455 0.000 1.892 62 A HA -0.286 4.035 4.320 0.000 0.000 0.218 62 A C 2.147 179.659 177.584 -0.120 0.000 1.188 62 A CA 2.313 54.170 52.037 -0.301 0.000 0.631 62 A CB -0.798 18.045 19.000 -0.262 0.000 0.822 62 A HN 0.457 nan 8.150 nan 0.000 0.447 63 Q N -1.881 117.878 119.800 -0.068 0.000 2.269 63 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 63 Q C 1.848 177.875 176.000 0.044 0.000 0.946 63 Q CA 1.293 57.087 55.803 -0.015 0.000 0.877 63 Q CB -0.647 28.082 28.738 -0.015 0.000 0.963 63 Q HN 0.840 nan 8.270 nan 0.000 0.472 64 H N 0.796 119.843 119.070 -0.040 0.000 2.289 64 H HA -0.148 4.408 4.556 0.000 0.000 0.296 64 H C 1.737 177.106 175.328 0.068 0.000 1.091 64 H CA 2.198 58.256 56.048 0.016 0.000 1.274 64 H CB 0.202 29.959 29.762 -0.008 0.000 1.364 64 H HN 0.226 nan 8.280 nan 0.000 0.490 65 I N 0.765 121.478 120.570 0.239 0.000 2.252 65 I HA -0.190 3.980 4.170 0.000 0.000 0.245 65 I C 2.823 179.066 176.117 0.210 0.000 1.102 65 I CA 1.255 62.685 61.300 0.218 0.000 1.385 65 I CB -1.793 36.254 38.000 0.080 0.000 1.064 65 I HN 0.435 nan 8.210 nan 0.000 0.414 66 A N 1.201 124.061 122.820 0.067 0.000 1.917 66 A HA -0.172 4.148 4.320 0.000 0.000 0.219 66 A C 2.527 180.195 177.584 0.139 0.000 1.182 66 A CA 2.136 54.198 52.037 0.042 0.000 0.633 66 A CB -1.434 17.556 19.000 -0.017 0.000 0.819 66 A HN 0.439 nan 8.150 nan 0.000 0.448 67 G N -0.769 108.102 108.800 0.117 0.000 2.442 67 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 67 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 67 G C 1.416 176.406 174.900 0.150 0.000 1.141 67 G CA 1.036 46.196 45.100 0.099 0.000 0.763 67 G HN 0.676 nan 8.290 nan 0.000 0.554 68 E N -0.723 119.617 120.200 0.234 0.000 2.285 68 E HA 0.081 4.431 4.350 0.000 0.000 0.194 68 E C 1.936 178.660 176.600 0.206 0.000 0.997 68 E CA -0.002 56.550 56.400 0.254 0.000 0.845 68 E CB -0.096 29.833 29.700 0.381 0.000 0.782 68 E HN 0.540 nan 8.360 nan 0.000 0.491 69 F N -0.208 119.782 119.950 0.066 0.000 2.163 69 F HA -0.153 4.374 4.527 0.000 0.000 0.297 69 F C 2.116 177.947 175.800 0.051 0.000 1.094 69 F CA 0.667 58.697 58.000 0.050 0.000 1.290 69 F CB 0.207 39.228 39.000 0.034 0.000 1.017 69 F HN -0.112 nan 8.300 nan 0.000 0.483 70 V N -2.118 117.932 119.914 0.228 0.000 2.599 70 V HA -0.137 3.984 4.120 0.000 0.000 0.245 70 V C 1.946 178.080 176.094 0.067 0.000 1.046 70 V CA 1.498 63.877 62.300 0.133 0.000 1.065 70 V CB 0.041 31.925 31.823 0.102 0.000 0.703 70 V HN 0.232 nan 8.190 nan 0.000 0.464 71 S N -0.132 115.603 115.700 0.059 0.000 2.349 71 S HA 0.251 4.721 4.470 0.000 0.000 0.167 71 S C 0.727 175.320 174.600 -0.010 0.000 1.027 71 S CA 0.233 58.443 58.200 0.018 0.000 1.284 71 S CB 0.200 63.411 63.200 0.019 0.000 0.774 71 S HN 0.694 nan 8.310 nan 0.000 0.448 72 R N -1.519 118.981 120.500 0.000 0.000 2.692 72 R HA 0.437 4.777 4.340 0.000 0.000 0.269 72 R C -0.355 175.972 176.300 0.045 0.000 1.030 72 R CA -0.666 55.413 56.100 -0.034 0.000 0.882 72 R CB 0.378 30.624 30.300 -0.090 0.000 1.250 72 R HN 0.447 nan 8.270 nan 0.000 0.465 73 F N 0.862 120.717 119.950 -0.158 0.000 2.485 73 F HA 0.470 4.997 4.527 0.000 0.000 0.274 73 F C 1.470 177.213 175.800 -0.094 0.000 0.963 73 F CA 0.854 58.788 58.000 -0.109 0.000 1.169 73 F CB 0.555 39.487 39.000 -0.113 0.000 1.145 73 F HN 0.676 nan 8.300 nan 0.000 0.682 74 A N -0.756 121.973 122.820 -0.151 0.000 2.192 74 A HA 0.344 4.664 4.320 0.000 0.000 0.208 74 A C -0.412 177.237 177.584 0.108 0.000 1.220 74 A CA 0.303 52.278 52.037 -0.102 0.000 0.900 74 A CB -0.344 18.745 19.000 0.149 0.000 0.937 74 A HN 0.472 nan 8.150 nan 0.000 0.487 75 F N -2.760 117.197 119.950 0.011 0.000 2.713 75 F HA 0.662 5.189 4.527 0.000 0.000 0.311 75 F C -1.784 174.005 175.800 -0.018 0.000 1.141 75 F CA -1.768 56.230 58.000 -0.003 0.000 0.939 75 F CB 0.136 39.147 39.000 0.018 0.000 1.325 75 F HN -0.229 nan 8.300 nan 0.000 0.453 76 D N 1.581 122.088 120.400 0.178 0.000 2.417 76 D HA 0.527 5.167 4.640 0.000 0.000 0.250 76 D C -0.279 176.038 176.300 0.028 0.000 1.166 76 D CA 0.524 54.547 54.000 0.038 0.000 0.881 76 D CB 0.703 41.525 40.800 0.037 0.000 1.164 76 D HN 0.739 nan 8.370 nan 0.000 0.467 77 R N 1.124 121.515 120.500 -0.182 0.000 2.764 77 R HA 0.618 4.959 4.340 0.000 0.000 0.276 77 R C -2.972 173.036 176.300 -0.487 0.000 1.021 77 R CA -1.347 54.518 56.100 -0.391 0.000 0.870 77 R CB -1.155 28.784 30.300 -0.603 0.000 1.293 77 R HN 0.077 nan 8.270 nan 0.000 0.469 78 P HA 0.277 nan 4.420 nan 0.000 0.272 78 P C -0.193 176.952 177.300 -0.259 0.000 1.230 78 P CA -0.162 62.689 63.100 -0.414 0.000 0.788 78 P CB 0.411 31.915 31.700 -0.326 0.000 0.949 79 G N 0.958 109.719 108.800 -0.065 0.000 2.441 79 G HA2 0.371 4.331 3.960 0.000 0.000 0.243 79 G HA3 0.371 4.331 3.960 0.000 0.000 0.243 79 G C -0.588 174.398 174.900 0.144 0.000 1.281 79 G CA -0.427 44.693 45.100 0.033 0.000 0.854 79 G HN 0.361 nan 8.290 nan 0.000 0.560 80 L N 2.479 123.818 121.223 0.194 0.000 2.344 80 L HA 0.371 4.712 4.340 0.000 0.000 0.272 80 L C -1.952 175.063 176.870 0.241 0.000 1.035 80 L CA -2.064 52.929 54.840 0.255 0.000 0.807 80 L CB 2.493 44.709 42.059 0.261 0.000 1.237 80 L HN 0.319 nan 8.230 nan 0.000 0.442 81 P HA 0.268 nan 4.420 nan 0.000 0.256 81 P C -1.253 176.099 177.300 0.087 0.000 1.689 81 P CA -0.080 63.096 63.100 0.126 0.000 1.124 81 P CB 0.695 32.449 31.700 0.089 0.000 1.766 82 A N 2.633 125.486 122.820 0.056 0.000 2.414 82 A HA 0.714 5.035 4.320 0.000 0.000 0.306 82 A C -1.042 176.505 177.584 -0.062 0.000 1.054 82 A CA -0.698 51.283 52.037 -0.094 0.000 0.724 82 A CB 1.600 20.428 19.000 -0.287 0.000 1.267 82 A HN 0.200 nan 8.150 nan 0.000 0.418 83 V N 1.523 121.382 119.914 -0.092 0.000 2.525 83 V HA 0.631 4.752 4.120 0.000 0.000 0.299 83 V C 0.439 176.486 176.094 -0.078 0.000 1.034 83 V CA -0.477 61.788 62.300 -0.059 0.000 0.863 83 V CB 1.390 33.190 31.823 -0.038 0.000 0.999 83 V HN 1.311 nan 8.190 nan 0.000 0.423 84 A N 5.086 127.869 122.820 -0.062 0.000 2.409 84 A HA 0.627 4.947 4.320 0.000 0.000 0.267 84 A C 0.546 178.111 177.584 -0.032 0.000 1.127 84 A CA -0.253 51.744 52.037 -0.067 0.000 0.795 84 A CB 0.166 19.133 19.000 -0.055 0.000 1.061 84 A HN 0.930 nan 8.150 nan 0.000 0.502 85 L N 2.675 123.876 121.223 -0.036 0.000 2.672 85 L HA 0.072 4.413 4.340 0.000 0.000 0.236 85 L C 1.449 178.432 176.870 0.190 0.000 1.186 85 L CA 0.790 55.669 54.840 0.066 0.000 0.977 85 L CB -0.569 41.552 42.059 0.102 0.000 1.203 85 L HN 0.922 nan 8.230 nan 0.000 0.448 86 T N -6.307 108.309 114.554 0.104 0.000 3.132 86 T HA 0.054 4.405 4.350 0.000 0.000 0.274 86 T C 1.317 176.062 174.700 0.074 0.000 1.011 86 T CA 0.373 62.562 62.100 0.148 0.000 0.899 86 T CB 0.127 69.040 68.868 0.075 0.000 1.089 86 T HN 0.286 nan 8.240 nan 0.000 0.543 87 T N -2.353 112.229 114.554 0.047 0.000 3.038 87 T HA 0.162 4.512 4.350 0.000 0.000 0.244 87 T C 0.590 175.302 174.700 0.021 0.000 1.016 87 T CA 0.109 62.224 62.100 0.026 0.000 1.098 87 T CB -0.188 68.688 68.868 0.013 0.000 0.954 87 T HN 0.233 nan 8.240 nan 0.000 0.469 88 D N 3.250 123.662 120.400 0.020 0.000 2.374 88 D HA 0.149 4.789 4.640 0.000 0.000 0.240 88 D C 1.443 177.747 176.300 0.007 0.000 1.229 88 D CA 0.188 54.194 54.000 0.011 0.000 0.895 88 D CB 1.405 42.210 40.800 0.008 0.000 1.046 88 D HN 0.438 nan 8.370 nan 0.000 0.498 89 T N -0.003 114.556 114.554 0.008 0.000 3.035 89 T HA -0.074 4.276 4.350 0.000 0.000 0.268 89 T C 1.782 176.483 174.700 0.002 0.000 1.109 89 T CA 0.556 62.660 62.100 0.006 0.000 1.119 89 T CB 0.119 68.993 68.868 0.010 0.000 0.900 89 T HN 0.128 nan 8.240 nan 0.000 0.503 90 S N 1.079 116.780 115.700 0.002 0.000 2.371 90 S HA 0.180 4.651 4.470 0.000 0.000 0.224 90 S C 1.899 176.499 174.600 -0.000 0.000 1.029 90 S CA 0.719 58.920 58.200 0.002 0.000 0.978 90 S CB -0.347 62.856 63.200 0.004 0.000 0.833 90 S HN 0.500 nan 8.310 nan 0.000 0.466 91 I N 1.596 122.164 120.570 -0.004 0.000 2.142 91 I HA -0.195 3.975 4.170 0.000 0.000 0.240 91 I C 2.057 178.154 176.117 -0.034 0.000 1.078 91 I CA 1.162 62.454 61.300 -0.012 0.000 1.343 91 I CB -0.551 37.442 38.000 -0.013 0.000 1.046 91 I HN 0.245 nan 8.210 nan 0.000 0.405 92 L N 0.447 121.642 121.223 -0.046 0.000 1.989 92 L HA -0.224 4.116 4.340 0.000 0.000 0.211 92 L C 2.828 179.666 176.870 -0.053 0.000 1.071 92 L CA 2.219 57.006 54.840 -0.087 0.000 0.749 92 L CB -1.415 40.600 42.059 -0.074 0.000 0.890 92 L HN 0.418 nan 8.230 nan 0.000 0.431 93 T N -2.676 111.869 114.554 -0.015 0.000 2.995 93 T HA 0.015 4.365 4.350 0.000 0.000 0.269 93 T C 1.878 176.581 174.700 0.006 0.000 1.091 93 T CA 0.760 62.863 62.100 0.005 0.000 1.128 93 T CB -0.189 68.686 68.868 0.011 0.000 0.891 93 T HN 0.316 nan 8.240 nan 0.000 0.492 94 A N 1.834 124.657 122.820 0.004 0.000 1.872 94 A HA 0.214 4.535 4.320 0.000 0.000 0.214 94 A C 2.343 179.950 177.584 0.039 0.000 1.187 94 A CA 1.065 53.112 52.037 0.016 0.000 0.614 94 A CB -0.757 18.257 19.000 0.023 0.000 0.826 94 A HN 0.544 nan 8.150 nan 0.000 0.442 95 I N 0.002 120.597 120.570 0.042 0.000 2.361 95 I HA -0.207 3.963 4.170 0.000 0.000 0.251 95 I C 2.644 178.795 176.117 0.057 0.000 1.133 95 I CA 0.906 62.258 61.300 0.087 0.000 1.413 95 I CB -0.691 37.297 38.000 -0.020 0.000 1.073 95 I HN 0.410 nan 8.210 nan 0.000 0.424 96 G N 1.249 110.057 108.800 0.014 0.000 2.545 96 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 96 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 96 G C 1.387 176.311 174.900 0.039 0.000 1.218 96 G CA 1.266 46.395 45.100 0.048 0.000 0.787 96 G HN 0.309 nan 8.290 nan 0.000 0.571 97 N N 1.068 119.775 118.700 0.012 0.000 2.106 97 N HA -0.030 4.710 4.740 0.000 0.000 0.188 97 N C 1.806 177.272 175.510 -0.073 0.000 1.029 97 N CA 1.385 54.423 53.050 -0.021 0.000 0.848 97 N CB -0.261 38.210 38.487 -0.027 0.000 1.007 97 N HN 0.228 nan 8.380 nan 0.000 0.423 98 D N -1.210 119.128 120.400 -0.104 0.000 2.149 98 D HA -0.059 4.581 4.640 0.000 0.000 0.201 98 D C 0.749 176.713 176.300 -0.560 0.000 0.972 98 D CA 1.191 54.987 54.000 -0.340 0.000 0.835 98 D CB -0.009 40.581 40.800 -0.350 0.000 0.966 98 D HN 0.425 nan 8.370 nan 0.000 0.476 99 Y N -1.018 119.271 120.300 -0.019 0.000 2.540 99 Y HA 0.414 4.965 4.550 0.000 0.000 0.257 99 Y C 0.872 176.764 175.900 -0.014 0.000 1.090 99 Y CA 0.005 58.094 58.100 -0.020 0.000 1.242 99 Y CB 1.378 39.819 38.460 -0.031 0.000 1.325 99 Y HN -0.036 nan 8.280 nan 0.000 0.544 100 G N 0.053 108.915 108.800 0.103 0.000 2.784 100 G HA2 -0.296 3.664 3.960 0.000 0.000 0.686 100 G HA3 -0.296 3.664 3.960 0.000 0.000 0.686 100 G C -0.221 174.731 174.900 0.087 0.000 1.156 100 G CA -0.419 44.735 45.100 0.090 0.000 0.757 100 G HN 0.214 nan 8.290 nan 0.000 0.642 101 Y N 0.223 120.510 120.300 -0.022 0.000 2.465 101 Y HA -0.065 4.485 4.550 0.001 0.000 0.289 101 Y C 2.352 178.208 175.900 -0.074 0.000 1.150 101 Y CA 2.530 60.596 58.100 -0.057 0.000 1.293 101 Y CB 0.275 38.707 38.460 -0.046 0.000 0.977 101 Y HN 0.766 nan 8.280 nan 0.000 0.556 102 E N -0.298 119.928 120.200 0.043 0.000 2.427 102 E HA -0.105 4.246 4.350 0.000 0.000 0.196 102 E C 1.410 177.953 176.600 -0.096 0.000 1.028 102 E CA 0.424 56.819 56.400 -0.009 0.000 0.864 102 E CB 0.178 29.913 29.700 0.058 0.000 0.813 102 E HN 0.267 nan 8.360 nan 0.000 0.514 103 K N 0.305 120.635 120.400 -0.116 0.000 2.393 103 K HA 0.069 4.389 4.320 0.000 0.000 0.193 103 K C 1.897 178.358 176.600 -0.233 0.000 1.026 103 K CA -0.143 56.069 56.287 -0.126 0.000 1.064 103 K CB 0.115 32.577 32.500 -0.064 0.000 0.833 103 K HN 0.252 nan 8.250 nan 0.000 0.521 104 L N 0.042 121.014 121.223 -0.419 0.000 2.058 104 L HA -0.290 4.051 4.340 0.000 0.000 0.226 104 L C 1.764 178.267 176.870 -0.611 0.000 1.089 104 L CA 2.187 56.618 54.840 -0.682 0.000 0.799 104 L CB -0.274 41.031 42.059 -1.256 0.000 0.900 104 L HN 0.157 nan 8.230 nan 0.000 0.442 105 F N -2.051 117.796 119.950 -0.170 0.000 2.602 105 F HA -0.040 4.487 4.527 0.000 0.000 0.284 105 F C 2.685 178.402 175.800 -0.138 0.000 1.111 105 F CA 0.449 58.358 58.000 -0.153 0.000 1.405 105 F CB -0.275 38.622 39.000 -0.173 0.000 1.121 105 F HN 0.067 nan 8.300 nan 0.000 0.603 106 S N 0.851 116.559 115.700 0.013 0.000 2.399 106 S HA -0.234 4.236 4.470 0.000 0.000 0.231 106 S C 1.985 176.548 174.600 -0.061 0.000 1.022 106 S CA 1.145 59.330 58.200 -0.026 0.000 0.983 106 S CB -0.564 62.614 63.200 -0.037 0.000 0.803 106 S HN 0.373 nan 8.310 nan 0.000 0.480 107 R N 1.139 121.579 120.500 -0.100 0.000 2.073 107 R HA 0.003 4.343 4.340 0.000 0.000 0.229 107 R C 2.672 178.918 176.300 -0.090 0.000 1.120 107 R CA 1.415 57.433 56.100 -0.137 0.000 0.967 107 R CB -0.305 29.867 30.300 -0.213 0.000 0.862 107 R HN 0.567 nan 8.270 nan 0.000 0.436 108 Q N -0.266 119.502 119.800 -0.053 0.000 2.084 108 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 108 Q C 2.152 178.141 176.000 -0.019 0.000 0.978 108 Q CA 1.768 57.558 55.803 -0.021 0.000 0.844 108 Q CB -0.024 28.729 28.738 0.024 0.000 0.898 108 Q HN 0.211 nan 8.270 nan 0.000 0.426 109 V N 1.431 121.336 119.914 -0.015 0.000 2.332 109 V HA -0.292 3.828 4.120 0.000 0.000 0.248 109 V C 2.463 178.540 176.094 -0.029 0.000 1.055 109 V CA 2.011 64.297 62.300 -0.024 0.000 1.038 109 V CB -0.728 31.079 31.823 -0.027 0.000 0.651 109 V HN 0.448 nan 8.190 nan 0.000 0.450 110 Q N 0.313 120.089 119.800 -0.040 0.000 2.096 110 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 110 Q C 2.175 178.151 176.000 -0.040 0.000 0.982 110 Q CA 2.433 58.209 55.803 -0.044 0.000 0.850 110 Q CB -0.220 28.478 28.738 -0.066 0.000 0.901 110 Q HN 0.606 nan 8.270 nan 0.000 0.422 111 A N 0.118 122.911 122.820 -0.044 0.000 1.970 111 A HA 0.031 4.351 4.320 0.000 0.000 0.216 111 A C 2.052 179.622 177.584 -0.024 0.000 1.170 111 A CA 0.759 52.775 52.037 -0.036 0.000 0.645 111 A CB -0.152 18.825 19.000 -0.039 0.000 0.816 111 A HN 0.389 nan 8.150 nan 0.000 0.447 112 L N -1.178 120.032 121.223 -0.022 0.000 2.470 112 L HA 0.224 4.564 4.340 0.000 0.000 0.219 112 L C 1.586 178.447 176.870 -0.015 0.000 1.071 112 L CA 0.093 54.923 54.840 -0.016 0.000 0.850 112 L CB -0.270 41.780 42.059 -0.015 0.000 1.040 112 L HN 0.382 nan 8.230 nan 0.000 0.475 113 G N 0.550 109.340 108.800 -0.017 0.000 2.491 113 G HA2 0.217 4.177 3.960 0.000 0.000 0.242 113 G HA3 0.217 4.177 3.960 0.000 0.000 0.242 113 G C -0.517 174.377 174.900 -0.010 0.000 1.266 113 G CA -0.212 44.879 45.100 -0.015 0.000 0.844 113 G HN 0.094 nan 8.290 nan 0.000 0.571 114 N N -0.046 118.650 118.700 -0.008 0.000 2.265 114 N HA 0.178 4.919 4.740 0.000 0.000 0.300 114 N C -0.404 175.105 175.510 -0.002 0.000 1.148 114 N CA -0.712 52.336 53.050 -0.004 0.000 0.772 114 N CB 2.284 40.770 38.487 -0.002 0.000 1.434 114 N HN 0.753 nan 8.380 nan 0.000 0.481 115 E N 0.017 120.216 120.200 -0.001 0.000 2.608 115 E HA 0.083 4.433 4.350 0.000 0.000 0.259 115 E C 0.815 177.416 176.600 0.000 0.000 0.951 115 E CA 1.213 57.613 56.400 0.000 0.000 0.945 115 E CB 0.004 29.704 29.700 -0.000 0.000 0.916 115 E HN 0.794 nan 8.360 nan 0.000 0.477 116 G N 3.880 112.680 108.800 0.001 0.000 2.234 116 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 116 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 116 G C 0.006 174.907 174.900 0.001 0.000 0.997 116 G CA 0.150 45.251 45.100 0.001 0.000 0.623 116 G HN 0.658 nan 8.290 nan 0.000 0.514 117 D N -0.034 120.366 120.400 -0.000 0.000 2.369 117 D HA 0.501 5.141 4.640 0.000 0.000 0.241 117 D C 0.598 176.896 176.300 -0.004 0.000 1.271 117 D CA 0.224 54.222 54.000 -0.004 0.000 0.942 117 D CB 1.337 42.131 40.800 -0.010 0.000 1.129 117 D HN 0.268 nan 8.370 nan 0.000 0.476 118 V N 1.055 120.960 119.914 -0.013 0.000 2.604 118 V HA 0.339 4.459 4.120 0.000 0.000 0.305 118 V C -0.469 175.609 176.094 -0.026 0.000 1.043 118 V CA -0.898 61.395 62.300 -0.012 0.000 0.888 118 V CB 1.867 33.681 31.823 -0.014 0.000 0.995 118 V HN 0.278 nan 8.190 nan 0.000 0.429 119 L N 6.070 127.295 121.223 0.002 0.000 2.305 119 L HA 0.649 4.990 4.340 0.000 0.000 0.284 119 L C -0.678 176.204 176.870 0.019 0.000 1.013 119 L CA 0.155 54.986 54.840 -0.015 0.000 0.819 119 L CB 1.158 43.216 42.059 -0.002 0.000 1.227 119 L HN 0.547 nan 8.230 nan 0.000 0.417 120 I N 5.175 125.700 120.570 -0.076 0.000 2.330 120 I HA 0.504 4.674 4.170 0.000 0.000 0.289 120 I C 0.493 176.483 176.117 -0.212 0.000 1.001 120 I CA -0.427 60.808 61.300 -0.110 0.000 1.193 120 I CB 1.438 39.303 38.000 -0.224 0.000 1.345 120 I HN 0.788 nan 8.210 nan 0.000 0.461 121 G N 5.851 114.581 108.800 -0.117 0.000 2.470 121 G HA2 0.580 4.541 3.960 0.000 0.000 0.320 121 G HA3 0.580 4.541 3.960 0.000 0.000 0.320 121 G C -1.377 173.430 174.900 -0.155 0.000 1.245 121 G CA -0.308 44.650 45.100 -0.237 0.000 0.935 121 G HN 0.406 nan 8.290 nan 0.000 0.476 122 Y N 0.967 121.183 120.300 -0.141 0.000 2.342 122 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 122 Y C 0.704 176.622 175.900 0.030 0.000 1.067 122 Y CA -0.464 57.597 58.100 -0.066 0.000 1.128 122 Y CB 2.508 40.878 38.460 -0.150 0.000 1.200 122 Y HN 0.506 nan 8.280 nan 0.000 0.464 123 S N 0.767 116.633 115.700 0.276 0.000 2.652 123 S HA 0.147 4.617 4.470 0.000 0.000 0.273 123 S C 0.489 175.252 174.600 0.272 0.000 1.172 123 S CA -0.232 58.112 58.200 0.239 0.000 1.009 123 S CB 0.581 63.896 63.200 0.191 0.000 1.094 123 S HN 0.837 nan 8.310 nan 0.000 0.471 124 T N 1.267 115.969 114.554 0.247 0.000 2.951 124 T HA -0.055 4.296 4.350 0.000 0.000 0.268 124 T C 1.909 176.685 174.700 0.126 0.000 1.073 124 T CA 1.539 63.752 62.100 0.189 0.000 1.134 124 T CB -0.424 68.510 68.868 0.112 0.000 0.884 124 T HN 0.753 nan 8.240 nan 0.000 0.479 125 S N 0.630 116.401 115.700 0.119 0.000 2.470 125 S HA 0.371 4.841 4.470 0.000 0.000 0.225 125 S C 2.146 176.801 174.600 0.092 0.000 1.006 125 S CA 0.755 59.010 58.200 0.091 0.000 0.934 125 S CB -0.811 62.439 63.200 0.084 0.000 0.778 125 S HN 1.287 nan 8.310 nan 0.000 0.517 126 G N 1.317 110.186 108.800 0.116 0.000 2.179 126 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 126 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 126 G C 0.743 175.705 174.900 0.104 0.000 0.977 126 G CA 0.620 45.785 45.100 0.108 0.000 0.641 126 G HN 0.578 nan 8.290 nan 0.000 0.533 127 K N -0.029 120.433 120.400 0.103 0.000 2.402 127 K HA 0.260 4.581 4.320 0.000 0.000 0.203 127 K C 0.880 177.544 176.600 0.108 0.000 1.077 127 K CA 0.269 56.613 56.287 0.095 0.000 1.051 127 K CB 0.709 33.254 32.500 0.075 0.000 0.907 127 K HN 0.209 nan 8.250 nan 0.000 0.554 128 S N 3.647 119.422 115.700 0.125 0.000 2.887 128 S HA -0.013 4.457 4.470 0.000 0.000 0.337 128 S C -1.866 172.814 174.600 0.133 0.000 1.209 128 S CA -0.608 57.675 58.200 0.138 0.000 1.186 128 S CB 0.352 63.644 63.200 0.153 0.000 0.925 128 S HN 0.079 nan 8.310 nan 0.000 0.522 129 P HA -0.144 nan 4.420 nan 0.000 0.215 129 P C 1.326 178.685 177.300 0.098 0.000 1.153 129 P CA 1.017 64.183 63.100 0.109 0.000 0.853 129 P CB 0.016 31.781 31.700 0.109 0.000 0.788 130 N N -0.632 118.133 118.700 0.108 0.000 2.396 130 N HA -0.112 4.628 4.740 0.000 0.000 0.180 130 N C 1.447 177.038 175.510 0.135 0.000 1.028 130 N CA 1.253 54.347 53.050 0.074 0.000 0.893 130 N CB -1.289 37.160 38.487 -0.062 0.000 0.967 130 N HN 0.086 nan 8.380 nan 0.000 0.440 131 I N 0.931 121.565 120.570 0.106 0.000 2.233 131 I HA -0.075 4.095 4.170 0.000 0.000 0.243 131 I C 2.255 178.294 176.117 -0.130 0.000 1.093 131 I CA 0.604 61.861 61.300 -0.072 0.000 1.380 131 I CB -0.939 37.036 38.000 -0.041 0.000 1.067 131 I HN 0.136 nan 8.210 nan 0.000 0.413 132 L N 0.825 122.096 121.223 0.079 0.000 2.046 132 L HA -0.170 4.170 4.340 0.000 0.000 0.208 132 L C 2.837 179.780 176.870 0.121 0.000 1.077 132 L CA 1.432 56.388 54.840 0.193 0.000 0.747 132 L CB -0.905 41.255 42.059 0.168 0.000 0.896 132 L HN 0.168 nan 8.230 nan 0.000 0.432 133 A N 0.265 123.122 122.820 0.062 0.000 1.940 133 A HA -0.187 4.133 4.320 0.000 0.000 0.219 133 A C 2.563 180.153 177.584 0.010 0.000 1.176 133 A CA 1.814 53.875 52.037 0.040 0.000 0.631 133 A CB -0.651 18.364 19.000 0.024 0.000 0.814 133 A HN 0.422 nan 8.150 nan 0.000 0.446 134 A N -0.952 121.835 122.820 -0.054 0.000 1.902 134 A HA -0.001 4.319 4.320 0.000 0.000 0.217 134 A C 1.897 179.416 177.584 -0.108 0.000 1.181 134 A CA 1.594 53.557 52.037 -0.123 0.000 0.623 134 A CB -0.747 18.109 19.000 -0.239 0.000 0.818 134 A HN 0.444 nan 8.150 nan 0.000 0.443 135 F N -0.170 119.783 119.950 0.005 0.000 2.134 135 F HA -0.106 4.421 4.527 0.000 0.000 0.299 135 F C 2.486 178.282 175.800 -0.006 0.000 1.097 135 F CA 1.454 59.448 58.000 -0.009 0.000 1.264 135 F CB -0.643 38.350 39.000 -0.011 0.000 1.001 135 F HN 0.123 nan 8.300 nan 0.000 0.479 136 R N 0.000 120.606 120.500 0.177 0.000 2.080 136 R HA -0.215 4.125 4.340 0.000 0.000 0.236 136 R C 2.194 178.532 176.300 0.063 0.000 1.137 136 R CA 1.834 57.993 56.100 0.099 0.000 0.943 136 R CB -0.486 29.856 30.300 0.071 0.000 0.846 136 R HN 0.150 nan 8.270 nan 0.000 0.431 137 E N 0.431 120.655 120.200 0.041 0.000 2.058 137 E HA -0.191 4.159 4.350 0.000 0.000 0.194 137 E C 1.764 178.377 176.600 0.023 0.000 0.997 137 E CA 1.763 58.173 56.400 0.017 0.000 0.801 137 E CB -0.244 29.453 29.700 -0.005 0.000 0.746 137 E HN 0.359 nan 8.360 nan 0.000 0.450 138 A N 1.084 123.926 122.820 0.037 0.000 1.873 138 A HA -0.323 3.997 4.320 0.000 0.000 0.218 138 A C 2.231 179.842 177.584 0.047 0.000 1.193 138 A CA 2.401 54.464 52.037 0.043 0.000 0.629 138 A CB -0.830 18.216 19.000 0.077 0.000 0.826 138 A HN 0.322 nan 8.150 nan 0.000 0.447 139 K N -0.454 119.984 120.400 0.064 0.000 2.097 139 K HA -0.073 4.247 4.320 0.000 0.000 0.206 139 K C 2.031 178.645 176.600 0.023 0.000 1.049 139 K CA 1.289 57.600 56.287 0.041 0.000 0.933 139 K CB -0.345 32.179 32.500 0.039 0.000 0.717 139 K HN 0.374 nan 8.250 nan 0.000 0.442 140 A N 1.106 123.939 122.820 0.023 0.000 2.067 140 A HA -0.109 4.211 4.320 0.000 0.000 0.219 140 A C 1.550 179.139 177.584 0.008 0.000 1.158 140 A CA 1.303 53.348 52.037 0.013 0.000 0.661 140 A CB -0.181 18.826 19.000 0.012 0.000 0.801 140 A HN 0.314 nan 8.150 nan 0.000 0.452 141 K N -1.360 119.045 120.400 0.008 0.000 2.404 141 K HA 0.241 4.562 4.320 0.000 0.000 0.194 141 K C 0.868 177.470 176.600 0.004 0.000 1.023 141 K CA 0.424 56.713 56.287 0.003 0.000 1.094 141 K CB 0.058 32.558 32.500 0.000 0.000 0.841 141 K HN 0.601 nan 8.250 nan 0.000 0.523 142 G N 1.943 110.747 108.800 0.007 0.000 2.149 142 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 142 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 142 G C -0.023 174.880 174.900 0.006 0.000 1.018 142 G CA -0.008 45.095 45.100 0.005 0.000 0.728 142 G HN 0.147 nan 8.290 nan 0.000 0.508 143 M N 0.723 120.330 119.600 0.011 0.000 2.409 143 M HA 0.416 4.897 4.480 0.000 0.000 0.329 143 M C 0.688 176.999 176.300 0.018 0.000 1.180 143 M CA -0.353 54.955 55.300 0.013 0.000 1.053 143 M CB 1.303 33.913 32.600 0.016 0.000 1.586 143 M HN 0.078 nan 8.290 nan 0.000 0.461 144 T N 1.335 115.898 114.554 0.014 0.000 2.884 144 T HA 0.199 4.549 4.350 0.000 0.000 0.298 144 T C -0.642 174.078 174.700 0.033 0.000 0.998 144 T CA -0.270 61.837 62.100 0.010 0.000 1.124 144 T CB 0.023 68.892 68.868 0.001 0.000 0.931 144 T HN 0.646 nan 8.240 nan 0.000 0.531 145 C N 4.122 123.433 119.300 0.019 0.000 2.264 145 C HA 0.603 5.063 4.460 0.000 0.000 0.324 145 C C 0.190 175.156 174.990 -0.039 0.000 1.267 145 C CA -0.865 58.186 59.018 0.055 0.000 1.618 145 C CB -0.247 27.492 27.740 -0.001 0.000 2.278 145 C HN 0.653 nan 8.230 nan 0.000 0.499 146 V N 3.501 123.454 119.914 0.065 0.000 2.448 146 V HA 0.791 4.912 4.120 0.000 0.000 0.295 146 V C 0.598 176.744 176.094 0.087 0.000 1.025 146 V CA -0.003 62.304 62.300 0.012 0.000 0.859 146 V CB 1.712 33.562 31.823 0.046 0.000 0.988 146 V HN 1.041 nan 8.190 nan 0.000 0.431 147 G N 3.194 111.959 108.800 -0.059 0.000 2.416 147 G HA2 0.714 4.675 3.960 0.000 0.000 0.329 147 G HA3 0.714 4.675 3.960 0.000 0.000 0.329 147 G C -1.399 173.478 174.900 -0.038 0.000 1.173 147 G CA -0.420 44.695 45.100 0.025 0.000 0.929 147 G HN 0.465 nan 8.290 nan 0.000 0.475 148 F N 0.961 120.720 119.950 -0.319 0.000 2.460 148 F HA 0.594 5.121 4.527 0.000 0.000 0.341 148 F C 0.665 176.368 175.800 -0.161 0.000 1.130 148 F CA -0.418 57.314 58.000 -0.446 0.000 0.962 148 F CB 2.877 41.240 39.000 -1.062 0.000 1.171 148 F HN 0.572 nan 8.300 nan 0.000 0.436 149 T N 1.507 116.211 114.554 0.249 0.000 2.654 149 T HA 0.705 5.055 4.350 0.000 0.000 0.289 149 T C 0.133 175.013 174.700 0.300 0.000 1.062 149 T CA -0.225 62.074 62.100 0.331 0.000 1.041 149 T CB 1.284 70.247 68.868 0.158 0.000 1.417 149 T HN 0.627 nan 8.240 nan 0.000 0.510 150 G N 0.713 109.606 108.800 0.156 0.000 2.630 150 G HA2 0.325 4.285 3.960 0.000 0.000 0.223 150 G HA3 0.325 4.285 3.960 0.000 0.000 0.223 150 G C 0.462 175.389 174.900 0.045 0.000 1.434 150 G CA 0.089 45.230 45.100 0.068 0.000 1.057 150 G HN 0.750 nan 8.290 nan 0.000 0.570 151 N N -1.388 117.326 118.700 0.024 0.000 2.280 151 N HA 0.037 4.778 4.740 0.000 0.000 0.192 151 N C 1.422 176.940 175.510 0.014 0.000 1.109 151 N CA -0.079 52.979 53.050 0.013 0.000 0.855 151 N CB 0.278 38.768 38.487 0.005 0.000 0.974 151 N HN 0.393 nan 8.380 nan 0.000 0.482 152 R N -0.008 120.506 120.500 0.023 0.000 2.313 152 R HA 0.263 4.603 4.340 0.000 0.000 0.199 152 R C 1.046 177.358 176.300 0.020 0.000 0.958 152 R CA 0.478 56.591 56.100 0.023 0.000 1.047 152 R CB -0.239 30.079 30.300 0.030 0.000 0.955 152 R HN 0.316 nan 8.270 nan 0.000 0.481 153 G N -0.072 108.739 108.800 0.018 0.000 2.601 153 G HA2 -0.024 3.936 3.960 0.000 0.000 0.261 153 G HA3 -0.024 3.936 3.960 0.000 0.000 0.261 153 G C 0.346 175.257 174.900 0.018 0.000 1.289 153 G CA -0.336 44.770 45.100 0.010 0.000 0.920 153 G HN 0.730 nan 8.290 nan 0.000 0.571 154 G N -2.141 106.666 108.800 0.011 0.000 2.255 154 G HA2 0.305 4.266 3.960 0.000 0.000 0.216 154 G HA3 0.305 4.266 3.960 0.000 0.000 0.216 154 G C 0.530 175.434 174.900 0.007 0.000 1.307 154 G CA 0.734 45.844 45.100 0.017 0.000 1.162 154 G HN 1.404 nan 8.290 nan 0.000 0.494 155 E N -0.370 119.841 120.200 0.017 0.000 2.385 155 E HA 0.177 4.527 4.350 0.000 0.000 0.194 155 E C 2.580 179.168 176.600 -0.018 0.000 1.013 155 E CA 0.361 56.766 56.400 0.008 0.000 0.866 155 E CB -0.140 29.578 29.700 0.031 0.000 0.832 155 E HN 0.478 nan 8.360 nan 0.000 0.500 156 M N 0.164 119.753 119.600 -0.018 0.000 2.260 156 M HA -0.196 4.284 4.480 0.000 0.000 0.261 156 M C 2.062 178.268 176.300 -0.157 0.000 1.066 156 M CA 1.384 56.622 55.300 -0.103 0.000 1.082 156 M CB -0.116 32.450 32.600 -0.056 0.000 1.388 156 M HN 0.047 nan 8.290 nan 0.000 0.419 157 R N 0.362 120.806 120.500 -0.093 0.000 2.081 157 R HA -0.148 4.192 4.340 0.000 0.000 0.235 157 R C 2.138 178.378 176.300 -0.100 0.000 1.131 157 R CA 1.619 57.663 56.100 -0.093 0.000 0.960 157 R CB -0.374 29.891 30.300 -0.058 0.000 0.856 157 R HN 0.554 nan 8.270 nan 0.000 0.436 158 E N 0.888 121.039 120.200 -0.082 0.000 2.190 158 E HA -0.089 4.261 4.350 0.000 0.000 0.191 158 E C 2.033 178.576 176.600 -0.095 0.000 0.978 158 E CA 0.666 57.022 56.400 -0.073 0.000 0.839 158 E CB -0.204 29.471 29.700 -0.043 0.000 0.787 158 E HN 0.333 nan 8.360 nan 0.000 0.473 159 L N 0.880 122.027 121.223 -0.127 0.000 2.109 159 L HA 0.028 4.369 4.340 0.000 0.000 0.207 159 L C 1.199 177.899 176.870 -0.284 0.000 1.086 159 L CA 0.299 55.046 54.840 -0.156 0.000 0.760 159 L CB -0.135 41.851 42.059 -0.121 0.000 0.910 159 L HN 0.081 nan 8.230 nan 0.000 0.437 160 C N 0.480 119.542 119.300 -0.396 0.000 2.401 160 C HA 0.095 4.555 4.460 0.000 0.000 0.365 160 C C 1.623 176.474 174.990 -0.233 0.000 1.250 160 C CA -1.002 57.752 59.018 -0.440 0.000 2.131 160 C CB 1.003 28.421 27.740 -0.537 0.000 2.445 160 C HN 0.399 nan 8.230 nan 0.000 0.550 161 D N 0.835 121.130 120.400 -0.175 0.000 2.234 161 D HA 0.065 4.705 4.640 0.000 0.000 0.205 161 D C 0.000 176.233 176.300 -0.112 0.000 0.962 161 D CA 1.272 55.205 54.000 -0.112 0.000 0.855 161 D CB 0.315 41.070 40.800 -0.074 0.000 0.951 161 D HN 0.463 nan 8.370 nan 0.000 0.500 162 L N 0.787 121.927 121.223 -0.137 0.000 2.464 162 L HA 0.391 4.731 4.340 0.000 0.000 0.266 162 L C -1.361 175.403 176.870 -0.177 0.000 0.965 162 L CA -0.798 53.962 54.840 -0.133 0.000 0.833 162 L CB 2.892 44.888 42.059 -0.105 0.000 1.296 162 L HN -0.197 nan 8.230 nan 0.000 0.405 163 L N 4.217 125.332 121.223 -0.180 0.000 2.409 163 L HA 0.606 4.946 4.340 0.000 0.000 0.272 163 L C -1.401 175.336 176.870 -0.221 0.000 0.980 163 L CA -0.106 54.614 54.840 -0.201 0.000 0.826 163 L CB 1.853 43.813 42.059 -0.164 0.000 1.268 163 L HN 0.441 nan 8.230 nan 0.000 0.407 164 L N 4.877 125.908 121.223 -0.321 0.000 2.287 164 L HA 0.512 4.853 4.340 0.000 0.000 0.287 164 L C -0.366 176.392 176.870 -0.186 0.000 1.022 164 L CA -0.373 54.260 54.840 -0.344 0.000 0.814 164 L CB 1.369 43.008 42.059 -0.701 0.000 1.217 164 L HN 0.589 nan 8.230 nan 0.000 0.420 165 E N 3.417 123.558 120.200 -0.098 0.000 2.102 165 E HA 0.281 4.632 4.350 0.000 0.000 0.263 165 E C -0.886 175.714 176.600 0.000 0.000 0.894 165 E CA -0.633 55.755 56.400 -0.020 0.000 0.746 165 E CB 2.194 31.878 29.700 -0.027 0.000 1.129 165 E HN 0.247 nan 8.360 nan 0.000 0.416 166 V N 5.352 125.293 119.914 0.045 0.000 2.529 166 V HA 0.058 4.178 4.120 0.000 0.000 0.292 166 V C -1.598 174.496 176.094 0.001 0.000 1.028 166 V CA -1.178 61.134 62.300 0.021 0.000 1.074 166 V CB 0.401 32.222 31.823 -0.002 0.000 0.958 166 V HN 0.605 nan 8.190 nan 0.000 0.481 167 P HA 0.106 nan 4.420 nan 0.000 0.231 167 P C -0.221 177.073 177.300 -0.010 0.000 1.756 167 P CA 0.560 63.655 63.100 -0.008 0.000 0.990 167 P CB 0.413 32.108 31.700 -0.008 0.000 1.973 168 S N 0.090 115.783 115.700 -0.011 0.000 2.596 168 S HA 0.663 5.133 4.470 0.000 0.000 0.270 168 S C 0.106 174.702 174.600 -0.007 0.000 1.155 168 S CA -0.112 58.080 58.200 -0.014 0.000 0.827 168 S CB 1.214 64.398 63.200 -0.026 0.000 1.130 168 S HN 0.074 nan 8.310 nan 0.000 0.467 169 A N 1.098 123.916 122.820 -0.003 0.000 2.419 169 A HA 0.392 4.713 4.320 0.000 0.000 0.233 169 A C -0.067 177.521 177.584 0.006 0.000 1.217 169 A CA 0.084 52.125 52.037 0.006 0.000 0.944 169 A CB -0.041 18.965 19.000 0.009 0.000 1.025 169 A HN 0.653 nan 8.150 nan 0.000 0.524 170 D N 0.658 121.056 120.400 -0.002 0.000 2.313 170 D HA 0.310 4.950 4.640 0.000 0.000 0.239 170 D C 1.695 177.991 176.300 -0.008 0.000 1.142 170 D CA 0.766 54.767 54.000 0.001 0.000 0.847 170 D CB 1.344 42.144 40.800 0.000 0.000 1.082 170 D HN 0.239 nan 8.370 nan 0.000 0.480 171 T N 2.092 116.648 114.554 0.004 0.000 2.594 171 T HA -0.195 4.155 4.350 0.000 0.000 0.266 171 T C -0.918 173.771 174.700 -0.018 0.000 1.070 171 T CA 1.359 63.460 62.100 0.001 0.000 1.166 171 T CB -1.544 67.337 68.868 0.022 0.000 0.862 171 T HN 0.321 nan 8.240 nan 0.000 0.436 172 P HA -0.083 nan 4.420 nan 0.000 0.215 172 P C 1.686 178.965 177.300 -0.035 0.000 1.157 172 P CA 1.379 64.472 63.100 -0.011 0.000 0.874 172 P CB -0.098 31.605 31.700 0.005 0.000 0.790 173 K N -0.594 119.782 120.400 -0.039 0.000 2.097 173 K HA -0.021 4.300 4.320 0.000 0.000 0.205 173 K C 2.190 178.739 176.600 -0.085 0.000 1.050 173 K CA 1.076 57.333 56.287 -0.050 0.000 0.938 173 K CB -1.077 31.399 32.500 -0.040 0.000 0.718 173 K HN 0.268 nan 8.250 nan 0.000 0.442 174 I N 1.464 121.965 120.570 -0.115 0.000 2.226 174 I HA -0.317 3.853 4.170 0.000 0.000 0.245 174 I C 2.463 178.339 176.117 -0.401 0.000 1.100 174 I CA 1.335 62.492 61.300 -0.238 0.000 1.374 174 I CB -0.294 37.581 38.000 -0.209 0.000 1.057 174 I HN 0.225 nan 8.210 nan 0.000 0.413 175 Q N 0.618 120.282 119.800 -0.226 0.000 2.046 175 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 175 Q C 2.106 178.060 176.000 -0.077 0.000 0.975 175 Q CA 1.502 57.220 55.803 -0.141 0.000 0.836 175 Q CB -0.161 28.548 28.738 -0.047 0.000 0.896 175 Q HN 0.516 nan 8.270 nan 0.000 0.428 176 E N 0.174 120.335 120.200 -0.064 0.000 2.097 176 E HA -0.209 4.142 4.350 0.000 0.000 0.196 176 E C 2.033 178.624 176.600 -0.014 0.000 1.000 176 E CA 1.074 57.453 56.400 -0.034 0.000 0.804 176 E CB -0.295 29.389 29.700 -0.026 0.000 0.740 176 E HN 0.500 nan 8.360 nan 0.000 0.454 177 G N 0.112 108.894 108.800 -0.031 0.000 2.402 177 G HA2 -0.267 3.694 3.960 0.000 0.000 0.216 177 G HA3 -0.267 3.694 3.960 0.000 0.000 0.216 177 G C 1.071 176.070 174.900 0.165 0.000 1.162 177 G CA 0.992 46.110 45.100 0.029 0.000 0.777 177 G HN 0.355 nan 8.290 nan 0.000 0.539 178 H N -0.772 118.381 119.070 0.138 0.000 2.352 178 H HA -0.062 4.494 4.556 0.001 0.000 0.299 178 H C 2.478 177.869 175.328 0.105 0.000 1.097 178 H CA 0.813 57.023 56.048 0.270 0.000 1.311 178 H CB 0.059 30.012 29.762 0.317 0.000 1.377 178 H HN 0.278 nan 8.280 nan 0.000 0.504 179 L N 0.666 121.921 121.223 0.053 0.000 2.017 179 L HA -0.154 4.187 4.340 0.000 0.000 0.208 179 L C 2.278 178.983 176.870 -0.275 0.000 1.073 179 L CA 1.197 55.889 54.840 -0.247 0.000 0.745 179 L CB -0.591 41.287 42.059 -0.302 0.000 0.894 179 L HN 0.053 nan 8.230 nan 0.000 0.432 180 V N -0.284 119.597 119.914 -0.056 0.000 2.287 180 V HA -0.317 3.803 4.120 0.000 0.000 0.248 180 V C 2.541 178.696 176.094 0.102 0.000 1.053 180 V CA 2.148 64.476 62.300 0.047 0.000 1.027 180 V CB -0.543 31.327 31.823 0.078 0.000 0.646 180 V HN 0.449 nan 8.190 nan 0.000 0.447 181 L N -0.041 121.270 121.223 0.147 0.000 2.179 181 L HA 0.027 4.368 4.340 0.000 0.000 0.208 181 L C 2.612 179.626 176.870 0.240 0.000 1.096 181 L CA 1.285 56.236 54.840 0.185 0.000 0.779 181 L CB -1.087 41.083 42.059 0.184 0.000 0.922 181 L HN 0.460 nan 8.230 nan 0.000 0.443 182 G N -0.801 108.136 108.800 0.229 0.000 2.421 182 G HA2 -0.259 3.702 3.960 0.000 0.000 0.216 182 G HA3 -0.259 3.702 3.960 0.000 0.000 0.216 182 G C 1.245 176.201 174.900 0.093 0.000 1.171 182 G CA 0.753 45.934 45.100 0.135 0.000 0.775 182 G HN 0.418 nan 8.290 nan 0.000 0.543 183 H N 0.176 119.271 119.070 0.042 0.000 2.289 183 H HA -0.072 4.484 4.556 0.000 0.000 0.296 183 H C 2.677 177.907 175.328 -0.163 0.000 1.091 183 H CA 1.160 57.191 56.048 -0.029 0.000 1.274 183 H CB -0.051 29.823 29.762 0.187 0.000 1.364 183 H HN 0.285 nan 8.280 nan 0.000 0.490 184 I N 0.139 120.789 120.570 0.133 0.000 2.208 184 I HA -0.282 3.888 4.170 0.000 0.000 0.245 184 I C 2.351 178.466 176.117 -0.004 0.000 1.097 184 I CA 0.936 62.275 61.300 0.064 0.000 1.363 184 I CB -0.277 37.775 38.000 0.087 0.000 1.051 184 I HN 0.121 nan 8.210 nan 0.000 0.413 185 V N 0.151 120.089 119.914 0.041 0.000 2.332 185 V HA -0.356 3.765 4.120 0.000 0.000 0.248 185 V C 2.599 178.673 176.094 -0.033 0.000 1.055 185 V CA 2.046 64.382 62.300 0.059 0.000 1.038 185 V CB -0.489 31.438 31.823 0.172 0.000 0.651 185 V HN 0.659 nan 8.190 nan 0.000 0.450 186 C N 0.610 119.810 119.300 -0.166 0.000 2.446 186 C HA -0.010 4.450 4.460 0.000 0.000 0.277 186 C C 2.972 177.629 174.990 -0.557 0.000 1.275 186 C CA 0.770 59.529 59.018 -0.432 0.000 1.727 186 C CB -1.501 25.917 27.740 -0.536 0.000 2.010 186 C HN 0.633 nan 8.230 nan 0.000 0.486 187 G N 0.618 109.038 108.800 -0.634 0.000 2.491 187 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 187 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 187 G C 1.607 176.502 174.900 -0.008 0.000 1.180 187 G CA 1.180 46.167 45.100 -0.188 0.000 0.774 187 G HN 0.577 nan 8.290 nan 0.000 0.562 188 L N 0.058 121.266 121.223 -0.026 0.000 2.042 188 L HA -0.120 4.220 4.340 0.000 0.000 0.210 188 L C 3.041 179.929 176.870 0.029 0.000 1.076 188 L CA 0.679 55.537 54.840 0.031 0.000 0.749 188 L CB -0.523 41.547 42.059 0.019 0.000 0.893 188 L HN 0.123 nan 8.230 nan 0.000 0.432 189 V N -0.252 119.629 119.914 -0.056 0.000 2.307 189 V HA -0.289 3.832 4.120 0.000 0.000 0.245 189 V C 2.459 178.477 176.094 -0.126 0.000 1.045 189 V CA 1.959 64.199 62.300 -0.099 0.000 1.024 189 V CB -0.475 31.251 31.823 -0.162 0.000 0.651 189 V HN 0.500 nan 8.190 nan 0.000 0.449 190 E N -0.394 119.713 120.200 -0.155 0.000 2.070 190 E HA -0.328 4.022 4.350 0.000 0.000 0.197 190 E C 2.337 179.033 176.600 0.160 0.000 1.004 190 E CA 1.875 58.246 56.400 -0.049 0.000 0.805 190 E CB -0.278 29.362 29.700 -0.100 0.000 0.744 190 E HN 0.744 nan 8.360 nan 0.000 0.451 191 H N -0.384 118.775 119.070 0.149 0.000 2.363 191 H HA -0.053 4.503 4.556 0.001 0.000 0.301 191 H C 2.259 177.662 175.328 0.124 0.000 1.074 191 H CA 1.597 57.794 56.048 0.248 0.000 1.354 191 H CB -0.012 29.868 29.762 0.196 0.000 1.397 191 H HN 0.197 nan 8.280 nan 0.000 0.516 192 S N -0.057 115.702 115.700 0.099 0.000 2.368 192 S HA -0.070 4.401 4.470 0.000 0.000 0.225 192 S C 2.292 176.824 174.600 -0.114 0.000 1.030 192 S CA 1.211 59.415 58.200 0.006 0.000 0.999 192 S CB -0.223 62.987 63.200 0.016 0.000 0.844 192 S HN 0.442 nan 8.310 nan 0.000 0.459 193 I N -1.009 119.438 120.570 -0.205 0.000 2.585 193 I HA 0.094 4.264 4.170 0.000 0.000 0.254 193 I C 0.968 176.803 176.117 -0.469 0.000 1.129 193 I CA 0.959 61.995 61.300 -0.439 0.000 1.455 193 I CB -0.011 37.544 38.000 -0.742 0.000 1.111 193 I HN 0.292 nan 8.210 nan 0.000 0.433 194 F N 0.202 120.181 119.950 0.048 0.000 2.729 194 F HA 0.345 4.872 4.527 0.000 0.000 0.315 194 F C 1.496 177.371 175.800 0.125 0.000 1.102 194 F CA -0.629 57.446 58.000 0.125 0.000 1.204 194 F CB 0.228 39.352 39.000 0.207 0.000 1.052 194 F HN -0.110 nan 8.300 nan 0.000 0.551 195 G N 0.000 108.826 108.800 0.043 0.000 5.446 195 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 195 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 195 G CA 0.000 44.910 45.100 -0.316 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925