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 1b96_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQENH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.550 174.600 -0.083 0.000 1.055 2 S CA 0.000 58.257 58.200 0.095 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 L N 1.790 122.820 121.223 -0.321 0.000 2.013 3 L HA 0.050 4.400 4.340 0.018 0.000 0.212 3 L C 2.636 179.329 176.870 -0.296 0.000 1.073 3 L CA 2.555 57.011 54.840 -0.638 0.000 0.753 3 L CB -0.771 41.065 42.059 -0.371 0.000 0.890 3 L HN 0.936 nan 8.230 nan 0.000 0.432 4 R N -0.409 119.956 120.500 -0.226 0.000 2.091 4 R HA -0.188 4.162 4.340 0.018 0.000 0.238 4 R C 2.454 178.568 176.300 -0.310 0.000 1.136 4 R CA 1.937 57.764 56.100 -0.454 0.000 0.959 4 R CB -0.489 29.477 30.300 -0.556 0.000 0.856 4 R HN 0.735 nan 8.270 nan 0.000 0.437 5 S N 0.018 115.606 115.700 -0.188 0.000 2.368 5 S HA -0.122 4.359 4.470 0.018 0.000 0.224 5 S C 1.474 176.016 174.600 -0.098 0.000 1.029 5 S CA 1.330 59.451 58.200 -0.131 0.000 0.988 5 S CB -0.242 62.913 63.200 -0.075 0.000 0.838 5 S HN 0.328 nan 8.310 nan 0.000 0.462 6 D N 1.479 121.838 120.400 -0.068 0.000 2.097 6 D HA -0.013 4.638 4.640 0.018 0.000 0.195 6 D C 1.941 178.214 176.300 -0.045 0.000 0.989 6 D CA 0.990 54.983 54.000 -0.013 0.000 0.827 6 D CB -0.629 40.223 40.800 0.087 0.000 0.966 6 D HN 0.345 nan 8.370 nan 0.000 0.456 7 L N 0.642 121.804 121.223 -0.102 0.000 1.989 7 L HA -0.134 4.216 4.340 0.018 0.000 0.211 7 L C 2.056 178.872 176.870 -0.090 0.000 1.071 7 L CA 1.422 56.203 54.840 -0.098 0.000 0.749 7 L CB -0.860 41.126 42.059 -0.121 0.000 0.890 7 L HN -0.001 nan 8.230 nan 0.000 0.431 8 I N 0.187 120.678 120.570 -0.131 0.000 2.315 8 I HA -0.243 3.938 4.170 0.018 0.000 0.248 8 I C 2.100 178.206 176.117 -0.019 0.000 1.117 8 I CA 1.269 62.515 61.300 -0.090 0.000 1.404 8 I CB -0.822 37.100 38.000 -0.129 0.000 1.071 8 I HN 0.390 nan 8.210 nan 0.000 0.419 9 N N 1.284 119.963 118.700 -0.035 0.000 2.120 9 N HA -0.123 4.627 4.740 0.018 0.000 0.188 9 N C 1.907 177.456 175.510 0.066 0.000 1.024 9 N CA 1.717 54.769 53.050 0.003 0.000 0.852 9 N CB -0.717 37.760 38.487 -0.017 0.000 1.003 9 N HN 0.487 nan 8.380 nan 0.000 0.424 10 A N 1.016 123.858 122.820 0.037 0.000 1.930 10 A HA -0.016 4.315 4.320 0.018 0.000 0.217 10 A C 2.362 179.983 177.584 0.061 0.000 1.175 10 A CA 0.824 52.887 52.037 0.043 0.000 0.627 10 A CB -0.694 18.314 19.000 0.013 0.000 0.815 10 A HN 0.195 nan 8.150 nan 0.000 0.443 11 L N -2.354 118.901 121.223 0.054 0.000 1.994 11 L HA -0.209 4.142 4.340 0.018 0.000 0.208 11 L C 2.589 179.549 176.870 0.149 0.000 1.071 11 L CA 1.977 56.866 54.840 0.082 0.000 0.745 11 L CB -0.746 41.325 42.059 0.020 0.000 0.892 11 L HN 0.535 nan 8.230 nan 0.000 0.431 12 Y N 0.832 121.142 120.300 0.016 0.000 2.181 12 Y HA -0.328 4.233 4.550 0.018 0.000 0.288 12 Y C 2.347 178.279 175.900 0.054 0.000 1.146 12 Y CA 2.050 60.169 58.100 0.031 0.000 1.164 12 Y CB -0.173 38.297 38.460 0.018 0.000 0.982 12 Y HN 0.300 nan 8.280 nan 0.000 0.515 13 D N -0.427 120.123 120.400 0.249 0.000 2.084 13 D HA -0.219 4.431 4.640 0.018 0.000 0.196 13 D C 2.058 178.437 176.300 0.132 0.000 0.985 13 D CA 1.616 55.716 54.000 0.166 0.000 0.826 13 D CB -0.192 40.683 40.800 0.126 0.000 0.978 13 D HN 0.375 nan 8.370 nan 0.000 0.456 14 E N -0.129 120.167 120.200 0.160 0.000 2.118 14 E HA -0.218 4.143 4.350 0.018 0.000 0.195 14 E C 1.771 178.614 176.600 0.405 0.000 0.992 14 E CA 1.219 57.766 56.400 0.245 0.000 0.804 14 E CB -0.310 29.445 29.700 0.093 0.000 0.741 14 E HN 0.252 nan 8.360 nan 0.000 0.458 15 N N 0.111 119.006 118.700 0.325 0.000 2.058 15 N HA -0.202 4.549 4.740 0.018 0.000 0.191 15 N C 1.699 177.260 175.510 0.085 0.000 1.037 15 N CA 1.708 54.903 53.050 0.241 0.000 0.848 15 N CB -0.119 38.408 38.487 0.067 0.000 1.021 15 N HN 0.164 nan 8.380 nan 0.000 0.422 16 Q N -0.899 118.895 119.800 -0.011 0.000 2.291 16 Q HA -0.029 4.321 4.340 0.018 0.000 0.205 16 Q C 1.432 177.416 176.000 -0.025 0.000 0.970 16 Q CA 1.135 56.907 55.803 -0.052 0.000 0.876 16 Q CB 0.150 28.832 28.738 -0.092 0.000 0.935 16 Q HN 0.218 nan 8.270 nan 0.000 0.455 17 K N -1.593 118.797 120.400 -0.016 0.000 2.308 17 K HA 0.097 4.428 4.320 0.018 0.000 0.197 17 K C -0.660 175.774 176.600 -0.276 0.000 1.049 17 K CA 0.389 56.559 56.287 -0.195 0.000 0.991 17 K CB 0.693 32.989 32.500 -0.339 0.000 0.836 17 K HN 0.007 nan 8.250 nan 0.000 0.500 18 Y N -0.263 120.147 120.300 0.185 0.000 2.536 18 Y HA 0.408 4.969 4.550 0.018 0.000 0.347 18 Y C -0.923 175.062 175.900 0.141 0.000 1.000 18 Y CA -1.526 56.696 58.100 0.204 0.000 1.051 18 Y CB 1.819 40.470 38.460 0.318 0.000 1.259 18 Y HN -0.225 nan 8.280 nan 0.000 0.468 19 D N 1.165 121.721 120.400 0.260 0.000 2.542 19 D HA 0.339 4.990 4.640 0.018 0.000 0.252 19 D C -0.963 175.418 176.300 0.134 0.000 1.222 19 D CA -0.333 53.756 54.000 0.148 0.000 0.895 19 D CB 2.000 42.866 40.800 0.109 0.000 1.207 19 D HN 0.193 nan 8.370 nan 0.000 0.558 20 V N 2.003 121.960 119.914 0.072 0.000 2.694 20 V HA 0.018 4.149 4.120 0.018 0.000 0.306 20 V C 1.497 177.646 176.094 0.092 0.000 1.054 20 V CA 0.141 62.475 62.300 0.057 0.000 1.161 20 V CB 0.636 32.425 31.823 -0.057 0.000 0.916 20 V HN 0.916 nan 8.190 nan 0.000 0.490 21 C N 1.712 121.034 119.300 0.036 0.000 3.772 21 C HA 0.773 5.243 4.460 0.018 0.000 0.293 21 C C 0.603 175.578 174.990 -0.024 0.000 1.659 21 C CA -0.054 58.956 59.018 -0.014 0.000 1.810 21 C CB -0.803 26.900 27.740 -0.063 0.000 3.059 21 C HN 1.314 nan 8.230 nan 0.000 0.617 22 G N 1.267 110.071 108.800 0.006 0.000 2.321 22 G HA2 0.449 4.420 3.960 0.018 0.000 0.298 22 G HA3 0.449 4.420 3.960 0.018 0.000 0.298 22 G C -1.411 173.520 174.900 0.051 0.000 1.385 22 G CA -0.271 44.848 45.100 0.031 0.000 0.856 22 G HN 0.948 nan 8.290 nan 0.000 0.584 23 I N -1.308 119.318 120.570 0.093 0.000 2.488 23 I HA 0.878 5.059 4.170 0.018 0.000 0.299 23 I C -0.211 176.001 176.117 0.160 0.000 0.984 23 I CA -1.148 60.204 61.300 0.087 0.000 1.250 23 I CB 1.911 39.935 38.000 0.039 0.000 1.389 23 I HN 0.620 nan 8.210 nan 0.000 0.488 24 I N 3.691 124.331 120.570 0.117 0.000 2.646 24 I HA 0.516 4.696 4.170 0.018 0.000 0.299 24 I C 0.125 176.317 176.117 0.125 0.000 1.036 24 I CA -0.307 61.079 61.300 0.143 0.000 1.074 24 I CB 2.123 40.175 38.000 0.086 0.000 1.258 24 I HN 0.962 nan 8.210 nan 0.000 0.430 25 S N 4.924 120.723 115.700 0.165 0.000 2.713 25 S HA 0.571 5.052 4.470 0.018 0.000 0.283 25 S C 0.937 175.581 174.600 0.074 0.000 1.161 25 S CA -0.158 58.111 58.200 0.116 0.000 0.999 25 S CB 1.605 64.907 63.200 0.170 0.000 1.039 25 S HN 0.787 nan 8.310 nan 0.000 0.548 26 A N 0.290 123.139 122.820 0.050 0.000 1.969 26 A HA -0.016 4.315 4.320 0.018 0.000 0.218 26 A C 1.728 179.334 177.584 0.036 0.000 1.169 26 A CA 1.352 53.410 52.037 0.035 0.000 0.635 26 A CB -0.957 18.057 19.000 0.023 0.000 0.810 26 A HN 0.842 nan 8.150 nan 0.000 0.445 27 E N -1.252 118.975 120.200 0.045 0.000 2.418 27 E HA 0.257 4.617 4.350 0.018 0.000 0.197 27 E C 1.281 177.905 176.600 0.040 0.000 1.026 27 E CA 0.791 57.215 56.400 0.040 0.000 0.862 27 E CB -0.204 29.523 29.700 0.046 0.000 0.799 27 E HN 0.774 nan 8.360 nan 0.000 0.518 28 G N 0.533 109.364 108.800 0.051 0.000 2.159 28 G HA2 -0.313 3.657 3.960 0.018 0.000 0.227 28 G HA3 -0.313 3.657 3.960 0.018 0.000 0.227 28 G C 0.205 175.128 174.900 0.039 0.000 0.986 28 G CA -0.011 45.115 45.100 0.043 0.000 0.651 28 G HN 0.193 nan 8.290 nan 0.000 0.523 29 K N 0.577 121.008 120.400 0.053 0.000 2.276 29 K HA 0.595 4.926 4.320 0.018 0.000 0.283 29 K C 0.179 176.769 176.600 -0.016 0.000 1.044 29 K CA -0.475 55.800 56.287 -0.021 0.000 0.944 29 K CB 0.331 32.810 32.500 -0.035 0.000 1.012 29 K HN 0.284 nan 8.250 nan 0.000 0.472 30 I N 4.791 125.300 120.570 -0.101 0.000 2.354 30 I HA 0.192 4.373 4.170 0.018 0.000 0.292 30 I C -0.910 175.131 176.117 -0.126 0.000 0.989 30 I CA -0.964 60.334 61.300 -0.003 0.000 1.188 30 I CB 0.826 38.865 38.000 0.065 0.000 1.342 30 I HN 0.453 nan 8.210 nan 0.000 0.457 31 Y N 6.739 127.085 120.300 0.076 0.000 2.331 31 Y HA 0.410 4.973 4.550 0.021 0.000 0.338 31 Y C -2.210 173.729 175.900 0.064 0.000 0.976 31 Y CA -2.797 55.347 58.100 0.073 0.000 1.137 31 Y CB 0.615 39.095 38.460 0.034 0.000 1.172 31 Y HN 0.380 nan 8.280 nan 0.000 0.478 32 P HA 0.076 nan 4.420 nan 0.000 0.271 32 P C -0.659 176.685 177.300 0.074 0.000 1.244 32 P CA -0.254 62.910 63.100 0.106 0.000 0.793 32 P CB 0.771 32.548 31.700 0.129 0.000 0.984 33 L N 0.392 121.629 121.223 0.023 0.000 2.307 33 L HA 0.495 4.846 4.340 0.018 0.000 0.282 33 L C 1.300 178.167 176.870 -0.005 0.000 1.051 33 L CA -0.603 54.236 54.840 -0.002 0.000 0.804 33 L CB 0.677 42.724 42.059 -0.019 0.000 1.197 33 L HN 0.409 nan 8.230 nan 0.000 0.431 34 G N 0.451 109.240 108.800 -0.017 0.000 2.606 34 G HA2 0.241 4.212 3.960 0.018 0.000 0.252 34 G HA3 0.241 4.212 3.960 0.018 0.000 0.252 34 G C 0.825 175.705 174.900 -0.033 0.000 1.206 34 G CA 0.000 45.089 45.100 -0.018 0.000 0.861 34 G HN 0.760 nan 8.290 nan 0.000 0.561 35 S N -0.543 115.147 115.700 -0.018 0.000 2.528 35 S HA 0.014 4.495 4.470 0.018 0.000 0.219 35 S C 0.589 175.185 174.600 -0.006 0.000 0.985 35 S CA 0.291 58.487 58.200 -0.006 0.000 0.914 35 S CB -0.207 63.002 63.200 0.016 0.000 0.776 35 S HN 0.693 nan 8.310 nan 0.000 0.526 36 D N 1.716 122.102 120.400 -0.022 0.000 2.362 36 D HA 0.090 4.741 4.640 0.018 0.000 0.242 36 D C 0.563 176.857 176.300 -0.010 0.000 1.132 36 D CA -0.069 53.925 54.000 -0.010 0.000 0.907 36 D CB 0.450 41.239 40.800 -0.019 0.000 1.195 36 D HN 0.035 nan 8.370 nan 0.000 0.429 37 T N 0.390 114.985 114.554 0.068 0.000 2.929 37 T HA -0.183 4.177 4.350 0.018 0.000 0.271 37 T C 1.616 176.326 174.700 0.017 0.000 1.085 37 T CA 1.377 63.551 62.100 0.123 0.000 1.125 37 T CB -0.132 68.891 68.868 0.258 0.000 0.874 37 T HN 0.511 nan 8.240 nan 0.000 0.494 38 K N 0.912 121.311 120.400 -0.003 0.000 2.209 38 K HA -0.048 4.283 4.320 0.018 0.000 0.204 38 K C 1.927 178.480 176.600 -0.079 0.000 1.048 38 K CA 0.800 57.074 56.287 -0.023 0.000 0.940 38 K CB -0.237 32.255 32.500 -0.014 0.000 0.729 38 K HN 0.157 nan 8.250 nan 0.000 0.451 39 V N 0.733 120.576 119.914 -0.119 0.000 2.302 39 V HA -0.154 3.977 4.120 0.018 0.000 0.243 39 V C 2.130 178.031 176.094 -0.322 0.000 1.036 39 V CA 1.369 63.562 62.300 -0.177 0.000 1.020 39 V CB -0.263 31.466 31.823 -0.157 0.000 0.657 39 V HN 0.295 nan 8.190 nan 0.000 0.453 40 L N 0.739 121.700 121.223 -0.437 0.000 2.141 40 L HA -0.135 4.216 4.340 0.018 0.000 0.209 40 L C 2.730 179.153 176.870 -0.744 0.000 1.094 40 L CA 1.728 56.059 54.840 -0.849 0.000 0.763 40 L CB -0.567 40.832 42.059 -1.099 0.000 0.908 40 L HN 0.558 nan 8.230 nan 0.000 0.437 41 S N -1.473 114.061 115.700 -0.277 0.000 2.383 41 S HA -0.171 4.310 4.470 0.018 0.000 0.227 41 S C 1.950 176.475 174.600 -0.126 0.000 1.026 41 S CA 1.556 59.703 58.200 -0.087 0.000 0.981 41 S CB -0.543 62.693 63.200 0.059 0.000 0.818 41 S HN 0.333 nan 8.310 nan 0.000 0.472 42 T N 2.472 116.933 114.554 -0.155 0.000 2.708 42 T HA 0.020 4.381 4.350 0.018 0.000 0.266 42 T C 1.656 176.261 174.700 -0.158 0.000 1.037 42 T CA 1.576 63.607 62.100 -0.116 0.000 1.146 42 T CB -0.465 68.340 68.868 -0.106 0.000 0.865 42 T HN 0.298 nan 8.240 nan 0.000 0.435 43 I N 0.722 121.097 120.570 -0.324 0.000 2.179 43 I HA -0.057 4.124 4.170 0.018 0.000 0.242 43 I C 1.851 177.808 176.117 -0.265 0.000 1.088 43 I CA 1.074 62.163 61.300 -0.352 0.000 1.357 43 I CB -0.742 36.923 38.000 -0.559 0.000 1.051 43 I HN 0.159 nan 8.210 nan 0.000 0.409 44 F N 0.612 120.371 119.950 -0.318 0.000 2.186 44 F HA -0.115 4.426 4.527 0.023 0.000 0.299 44 F C 2.495 178.200 175.800 -0.159 0.000 1.090 44 F CA 0.754 58.460 58.000 -0.490 0.000 1.307 44 F CB -1.147 37.231 39.000 -1.037 0.000 1.019 44 F HN 0.114 nan 8.300 nan 0.000 0.489 45 E N 0.615 120.886 120.200 0.119 0.000 2.033 45 E HA -0.211 4.150 4.350 0.018 0.000 0.199 45 E C 2.457 179.189 176.600 0.219 0.000 1.011 45 E CA 1.374 57.895 56.400 0.201 0.000 0.815 45 E CB -0.774 29.002 29.700 0.127 0.000 0.755 45 E HN 0.373 nan 8.360 nan 0.000 0.451 46 L N -0.230 121.076 121.223 0.138 0.000 2.141 46 L HA -0.135 4.216 4.340 0.018 0.000 0.209 46 L C 2.469 179.434 176.870 0.158 0.000 1.094 46 L CA 0.654 55.572 54.840 0.130 0.000 0.763 46 L CB -0.363 41.737 42.059 0.067 0.000 0.908 46 L HN 0.050 nan 8.230 nan 0.000 0.437 47 F N 0.236 120.195 119.950 0.015 0.000 2.325 47 F HA -0.145 4.391 4.527 0.015 0.000 0.299 47 F C 2.435 178.257 175.800 0.037 0.000 1.090 47 F CA 1.242 59.252 58.000 0.017 0.000 1.392 47 F CB 0.031 39.049 39.000 0.031 0.000 1.053 47 F HN -0.076 nan 8.300 nan 0.000 0.521 48 S N -0.015 115.779 115.700 0.157 0.000 2.446 48 S HA -0.017 4.464 4.470 0.018 0.000 0.225 48 S C 1.875 176.396 174.600 -0.132 0.000 1.016 48 S CA 0.227 58.456 58.200 0.048 0.000 0.943 48 S CB -0.144 63.174 63.200 0.197 0.000 0.786 48 S HN 0.333 nan 8.310 nan 0.000 0.508 49 R N 1.577 122.045 120.500 -0.054 0.000 2.143 49 R HA -0.139 4.212 4.340 0.018 0.000 0.239 49 R C -0.678 175.528 176.300 -0.156 0.000 1.126 49 R CA 2.063 58.106 56.100 -0.094 0.000 0.927 49 R CB -1.823 28.570 30.300 0.154 0.000 0.860 49 R HN 0.381 nan 8.270 nan 0.000 0.433 50 P HA -0.115 nan 4.420 nan 0.000 0.221 50 P C 1.263 178.479 177.300 -0.139 0.000 1.150 50 P CA 1.403 64.434 63.100 -0.115 0.000 0.800 50 P CB -0.071 31.556 31.700 -0.122 0.000 0.787 51 I N -0.562 119.901 120.570 -0.178 0.000 2.163 51 I HA -0.188 3.993 4.170 0.018 0.000 0.240 51 I C 2.676 178.711 176.117 -0.136 0.000 1.081 51 I CA 1.167 62.379 61.300 -0.147 0.000 1.353 51 I CB -0.683 37.228 38.000 -0.148 0.000 1.054 51 I HN -0.214 nan 8.210 nan 0.000 0.407 52 I N 0.929 121.373 120.570 -0.211 0.000 2.151 52 I HA -0.360 3.821 4.170 0.018 0.000 0.243 52 I C 2.360 178.378 176.117 -0.165 0.000 1.080 52 I CA 1.945 63.097 61.300 -0.246 0.000 1.339 52 I CB -0.519 37.157 38.000 -0.539 0.000 1.039 52 I HN 0.324 nan 8.210 nan 0.000 0.409 53 N N 0.959 119.565 118.700 -0.158 0.000 2.104 53 N HA -0.266 4.484 4.740 0.018 0.000 0.190 53 N C 1.897 177.390 175.510 -0.028 0.000 1.024 53 N CA 1.546 54.555 53.050 -0.067 0.000 0.853 53 N CB -0.113 38.349 38.487 -0.043 0.000 1.008 53 N HN 0.200 nan 8.380 nan 0.000 0.424 54 K N 0.155 120.533 120.400 -0.036 0.000 2.026 54 K HA -0.103 4.227 4.320 0.018 0.000 0.208 54 K C 1.650 178.267 176.600 0.028 0.000 1.048 54 K CA 1.160 57.443 56.287 -0.008 0.000 0.929 54 K CB -0.080 32.408 32.500 -0.020 0.000 0.713 54 K HN 0.173 nan 8.250 nan 0.000 0.439 55 I N 1.567 122.150 120.570 0.023 0.000 2.315 55 I HA -0.159 4.022 4.170 0.018 0.000 0.248 55 I C 2.602 178.806 176.117 0.145 0.000 1.117 55 I CA 1.260 62.609 61.300 0.081 0.000 1.404 55 I CB -1.523 36.489 38.000 0.020 0.000 1.071 55 I HN 0.240 nan 8.210 nan 0.000 0.419 56 A N 0.405 123.271 122.820 0.078 0.000 1.902 56 A HA -0.234 4.097 4.320 0.018 0.000 0.217 56 A C 2.353 180.064 177.584 0.213 0.000 1.181 56 A CA 1.704 53.822 52.037 0.135 0.000 0.623 56 A CB -0.640 18.398 19.000 0.065 0.000 0.818 56 A HN 0.448 nan 8.150 nan 0.000 0.443 57 E N -0.173 120.098 120.200 0.119 0.000 2.051 57 E HA -0.238 4.123 4.350 0.018 0.000 0.192 57 E C 2.096 178.746 176.600 0.082 0.000 0.991 57 E CA 1.485 57.932 56.400 0.078 0.000 0.799 57 E CB -0.128 29.594 29.700 0.037 0.000 0.748 57 E HN 0.645 nan 8.360 nan 0.000 0.449 58 K N 0.087 120.547 120.400 0.101 0.000 2.281 58 K HA -0.187 4.144 4.320 0.018 0.000 0.203 58 K C 0.934 177.503 176.600 -0.051 0.000 1.046 58 K CA 1.383 57.690 56.287 0.034 0.000 0.938 58 K CB -0.131 32.400 32.500 0.050 0.000 0.737 58 K HN 0.372 nan 8.250 nan 0.000 0.458 59 H N -0.643 118.487 119.070 0.099 0.000 2.520 59 H HA 0.115 4.682 4.556 0.019 0.000 0.284 59 H C 0.546 175.904 175.328 0.051 0.000 1.037 59 H CA 0.391 56.522 56.048 0.140 0.000 1.168 59 H CB 0.751 30.694 29.762 0.302 0.000 1.497 59 H HN 0.532 nan 8.280 nan 0.000 0.547 60 G N 1.220 110.063 108.800 0.072 0.000 2.198 60 G HA2 -0.316 3.655 3.960 0.018 0.000 0.260 60 G HA3 -0.316 3.655 3.960 0.018 0.000 0.260 60 G C -0.497 174.318 174.900 -0.142 0.000 1.025 60 G CA 0.055 45.121 45.100 -0.056 0.000 0.769 60 G HN 0.378 nan 8.290 nan 0.000 0.507 61 Y N -0.370 119.916 120.300 -0.022 0.000 2.320 61 Y HA 0.582 5.144 4.550 0.019 0.000 0.334 61 Y C 1.375 177.190 175.900 -0.141 0.000 1.055 61 Y CA -0.949 57.101 58.100 -0.084 0.000 1.143 61 Y CB 0.812 39.251 38.460 -0.034 0.000 1.193 61 Y HN 0.208 nan 8.280 nan 0.000 0.477 62 I N 3.752 124.233 120.570 -0.149 0.000 2.575 62 I HA 0.210 4.390 4.170 0.018 0.000 0.285 62 I C -0.551 175.514 176.117 -0.086 0.000 1.085 62 I CA -0.528 60.638 61.300 -0.223 0.000 1.403 62 I CB 0.448 38.110 38.000 -0.563 0.000 1.409 62 I HN 0.171 nan 8.210 nan 0.000 0.557 63 V N 5.560 125.479 119.914 0.009 0.000 2.417 63 V HA 0.337 4.467 4.120 0.018 0.000 0.291 63 V C -0.164 176.021 176.094 0.152 0.000 1.024 63 V CA -0.584 61.780 62.300 0.107 0.000 0.861 63 V CB 1.399 33.298 31.823 0.126 0.000 0.985 63 V HN 0.704 nan 8.190 nan 0.000 0.436 64 E N 3.483 123.817 120.200 0.223 0.000 2.199 64 E HA 0.473 4.833 4.350 0.018 0.000 0.265 64 E C -0.918 175.779 176.600 0.161 0.000 0.882 64 E CA -0.573 55.958 56.400 0.218 0.000 0.759 64 E CB 2.423 32.325 29.700 0.336 0.000 1.148 64 E HN 0.693 nan 8.360 nan 0.000 0.412 65 E N 2.766 123.016 120.200 0.083 0.000 2.227 65 E HA 0.322 4.683 4.350 0.018 0.000 0.268 65 E C -2.337 174.239 176.600 -0.040 0.000 0.990 65 E CA -2.221 54.156 56.400 -0.039 0.000 0.856 65 E CB 0.805 30.460 29.700 -0.074 0.000 1.159 65 E HN 0.200 nan 8.360 nan 0.000 0.401 66 P HA -0.067 nan 4.420 nan 0.000 0.264 66 P C -0.433 176.818 177.300 -0.082 0.000 1.183 66 P CA 0.410 63.472 63.100 -0.063 0.000 0.763 66 P CB 0.461 32.131 31.700 -0.050 0.000 0.807 67 K N 0.882 121.212 120.400 -0.117 0.000 2.356 67 K HA 0.066 4.397 4.320 0.018 0.000 0.195 67 K C 0.503 177.005 176.600 -0.163 0.000 1.037 67 K CA 0.618 56.832 56.287 -0.121 0.000 1.014 67 K CB 0.179 32.611 32.500 -0.114 0.000 0.815 67 K HN 0.496 nan 8.250 nan 0.000 0.507 68 Q N 0.372 120.014 119.800 -0.263 0.000 2.397 68 Q HA 0.265 4.616 4.340 0.018 0.000 0.275 68 Q C -0.957 174.938 176.000 -0.174 0.000 1.090 68 Q CA -0.694 54.939 55.803 -0.282 0.000 0.809 68 Q CB 2.397 30.823 28.738 -0.520 0.000 1.362 68 Q HN 0.053 nan 8.270 nan 0.000 0.431 69 E N 0.969 121.132 120.200 -0.061 0.000 2.391 69 E HA 0.055 4.416 4.350 0.018 0.000 0.255 69 E C -0.361 176.320 176.600 0.136 0.000 1.187 69 E CA -0.161 56.252 56.400 0.022 0.000 0.941 69 E CB 0.295 30.006 29.700 0.017 0.000 1.010 69 E HN 0.531 nan 8.360 nan 0.000 0.458 70 N N 0.384 119.178 118.700 0.157 0.000 2.818 70 N HA -0.155 4.596 4.740 0.018 0.000 0.250 70 N C -1.592 174.096 175.510 0.296 0.000 1.108 70 N CA 0.874 54.044 53.050 0.200 0.000 0.745 70 N CB -1.572 37.020 38.487 0.174 0.000 1.104 70 N HN 0.366 nan 8.380 nan 0.000 0.557 71 H N -0.728 118.389 119.070 0.078 0.000 2.823 71 H HA 0.368 4.932 4.556 0.013 0.000 0.332 71 H C -0.636 174.760 175.328 0.114 0.000 0.980 71 H CA -0.694 55.417 56.048 0.106 0.000 1.286 71 H CB 0.480 30.272 29.762 0.050 0.000 1.541 71 H HN 0.215 nan 8.280 nan 0.000 0.521 72 Y N 6.086 126.425 120.300 0.065 0.000 2.326 72 Y HA 0.407 4.963 4.550 0.010 0.000 0.333 72 Y C -2.682 173.156 175.900 -0.103 0.000 1.240 72 Y CA -1.942 56.127 58.100 -0.052 0.000 1.365 72 Y CB 0.959 39.321 38.460 -0.164 0.000 1.289 72 Y HN 0.439 nan 8.280 nan 0.000 0.548 73 P HA 0.205 nan 4.420 nan 0.000 0.292 73 P C -0.591 176.437 177.300 -0.454 0.000 1.304 73 P CA -0.207 62.245 63.100 -1.079 0.000 0.848 73 P CB 1.649 32.438 31.700 -1.518 0.000 1.260 74 D N -0.552 119.614 120.400 -0.390 0.000 2.092 74 D HA -0.054 4.597 4.640 0.018 0.000 0.193 74 D C 0.163 175.993 176.300 -0.783 0.000 0.994 74 D CA 1.928 55.601 54.000 -0.544 0.000 0.828 74 D CB -0.367 40.114 40.800 -0.533 0.000 0.963 74 D HN 0.346 nan 8.370 nan 0.000 0.450 75 F N -0.164 119.738 119.950 -0.081 0.000 2.507 75 F HA 0.327 4.867 4.527 0.022 0.000 0.328 75 F C 0.064 175.845 175.800 -0.032 0.000 1.136 75 F CA -0.750 57.234 58.000 -0.027 0.000 0.930 75 F CB 2.065 41.062 39.000 -0.005 0.000 1.166 75 F HN -0.483 nan 8.300 nan 0.000 0.436 76 T N 5.133 119.813 114.554 0.210 0.000 2.756 76 T HA 0.584 4.945 4.350 0.018 0.000 0.290 76 T C -0.518 174.325 174.700 0.239 0.000 0.985 76 T CA -0.387 61.868 62.100 0.258 0.000 0.955 76 T CB 0.459 69.560 68.868 0.389 0.000 0.930 76 T HN 0.158 nan 8.240 nan 0.000 0.451 77 L N 4.938 126.236 121.223 0.124 0.000 2.322 77 L HA 0.732 5.083 4.340 0.018 0.000 0.279 77 L C -0.552 176.478 176.870 0.268 0.000 1.036 77 L CA -0.631 54.266 54.840 0.095 0.000 0.807 77 L CB 0.806 42.748 42.059 -0.195 0.000 1.226 77 L HN 0.736 nan 8.230 nan 0.000 0.433 78 Y N -0.118 120.328 120.300 0.243 0.000 2.687 78 Y HA 0.554 5.114 4.550 0.016 0.000 0.338 78 Y C -1.523 174.398 175.900 0.034 0.000 1.189 78 Y CA -1.501 56.705 58.100 0.175 0.000 1.097 78 Y CB 1.046 39.435 38.460 -0.118 0.000 1.342 78 Y HN 0.389 nan 8.280 nan 0.000 0.461 79 K N 2.679 123.033 120.400 -0.076 0.000 2.123 79 K HA 0.366 4.697 4.320 0.018 0.000 0.259 79 K C -2.284 174.312 176.600 -0.006 0.000 0.960 79 K CA -1.983 54.156 56.287 -0.246 0.000 0.872 79 K CB 1.875 34.164 32.500 -0.352 0.000 1.079 79 K HN 0.403 nan 8.250 nan 0.000 0.440 80 P HA -0.162 nan 4.420 nan 0.000 0.220 80 P C 1.016 178.324 177.300 0.014 0.000 1.148 80 P CA 1.142 64.266 63.100 0.040 0.000 0.803 80 P CB 0.177 31.870 31.700 -0.012 0.000 0.782 81 S N -1.280 114.400 115.700 -0.033 0.000 2.481 81 S HA -0.028 4.453 4.470 0.018 0.000 0.231 81 S C 0.805 175.385 174.600 -0.034 0.000 0.996 81 S CA 0.536 58.713 58.200 -0.039 0.000 0.942 81 S CB -0.683 62.480 63.200 -0.061 0.000 0.768 81 S HN 0.179 nan 8.310 nan 0.000 0.520 82 E N 1.602 121.786 120.200 -0.027 0.000 3.374 82 E HA 0.238 4.599 4.350 0.018 0.000 0.223 82 E C -2.222 174.355 176.600 -0.038 0.000 1.210 82 E CA -1.838 54.544 56.400 -0.030 0.000 0.987 82 E CB 1.544 31.227 29.700 -0.029 0.000 1.322 82 E HN 0.282 nan 8.360 nan 0.000 0.404 83 P HA -0.130 nan 4.420 nan 0.000 0.218 83 P C 0.431 177.556 177.300 -0.292 0.000 1.149 83 P CA 1.023 64.003 63.100 -0.199 0.000 0.817 83 P CB 0.371 31.974 31.700 -0.162 0.000 0.785 84 N N -0.221 118.367 118.700 -0.187 0.000 2.314 84 N HA 0.039 4.790 4.740 0.018 0.000 0.200 84 N C 0.463 175.874 175.510 -0.164 0.000 1.135 84 N CA 0.330 53.269 53.050 -0.186 0.000 0.835 84 N CB 0.084 38.506 38.487 -0.107 0.000 0.989 84 N HN 0.307 nan 8.380 nan 0.000 0.478 85 K N 0.921 121.236 120.400 -0.142 0.000 3.135 85 K HA 0.211 4.542 4.320 0.018 0.000 0.210 85 K C -0.166 176.366 176.600 -0.113 0.000 1.176 85 K CA -0.187 56.043 56.287 -0.094 0.000 1.064 85 K CB 0.806 33.294 32.500 -0.020 0.000 1.009 85 K HN -0.004 nan 8.250 nan 0.000 0.472 86 K N 1.162 121.388 120.400 -0.289 0.000 2.258 86 K HA 0.302 4.633 4.320 0.018 0.000 0.264 86 K C 0.040 176.503 176.600 -0.228 0.000 1.007 86 K CA 0.029 56.097 56.287 -0.365 0.000 0.941 86 K CB 0.929 32.852 32.500 -0.962 0.000 0.966 86 K HN 0.134 nan 8.250 nan 0.000 0.480 87 I N 1.782 122.255 120.570 -0.162 0.000 2.389 87 I HA 0.247 4.427 4.170 0.018 0.000 0.288 87 I C -0.369 175.646 176.117 -0.170 0.000 0.999 87 I CA -0.777 60.318 61.300 -0.341 0.000 1.129 87 I CB 1.888 39.448 38.000 -0.733 0.000 1.288 87 I HN 0.574 nan 8.210 nan 0.000 0.444 88 A N 8.135 130.781 122.820 -0.289 0.000 2.274 88 A HA 0.803 5.134 4.320 0.018 0.000 0.309 88 A C -0.477 176.959 177.584 -0.247 0.000 1.226 88 A CA -0.332 51.502 52.037 -0.337 0.000 0.853 88 A CB 0.332 18.954 19.000 -0.629 0.000 1.146 88 A HN 0.695 nan 8.150 nan 0.000 0.518 89 I N 2.208 122.717 120.570 -0.100 0.000 2.418 89 I HA 0.320 4.501 4.170 0.018 0.000 0.287 89 I C -1.158 175.022 176.117 0.106 0.000 1.008 89 I CA -0.540 60.821 61.300 0.100 0.000 1.104 89 I CB 2.124 40.257 38.000 0.222 0.000 1.264 89 I HN 0.517 nan 8.210 nan 0.000 0.438 90 D N 6.274 126.753 120.400 0.130 0.000 2.375 90 D HA 0.486 5.136 4.640 0.018 0.000 0.247 90 D C -0.598 175.804 176.300 0.170 0.000 1.061 90 D CA -0.315 53.760 54.000 0.124 0.000 0.834 90 D CB 1.957 42.864 40.800 0.179 0.000 1.247 90 D HN 0.176 nan 8.370 nan 0.000 0.489 91 I N 2.418 123.108 120.570 0.200 0.000 2.325 91 I HA 0.341 4.521 4.170 0.018 0.000 0.291 91 I C 0.173 176.404 176.117 0.190 0.000 1.019 91 I CA -0.595 60.837 61.300 0.221 0.000 1.302 91 I CB 0.690 38.885 38.000 0.326 0.000 1.401 91 I HN 0.086 nan 8.210 nan 0.000 0.485 92 K N 3.745 124.229 120.400 0.139 0.000 2.324 92 K HA 0.657 4.988 4.320 0.018 0.000 0.253 92 K C -0.711 176.080 176.600 0.319 0.000 0.932 92 K CA -0.446 55.951 56.287 0.184 0.000 0.799 92 K CB 2.121 34.645 32.500 0.039 0.000 1.154 92 K HN 0.566 nan 8.250 nan 0.000 0.425 93 T N 0.775 115.591 114.554 0.435 0.000 2.886 93 T HA 0.598 4.959 4.350 0.018 0.000 0.292 93 T C -0.953 173.989 174.700 0.402 0.000 1.012 93 T CA -0.676 61.725 62.100 0.502 0.000 0.982 93 T CB 1.785 70.933 68.868 0.467 0.000 1.018 93 T HN 0.515 nan 8.240 nan 0.000 0.451 94 T N 1.437 116.151 114.554 0.268 0.000 2.812 94 T HA 0.724 5.085 4.350 0.018 0.000 0.294 94 T C -1.765 172.835 174.700 -0.168 0.000 1.159 94 T CA -0.660 61.427 62.100 -0.021 0.000 1.008 94 T CB 1.044 69.617 68.868 -0.492 0.000 1.289 94 T HN 0.560 nan 8.240 nan 0.000 0.514 95 Y N -0.562 119.477 120.300 -0.435 0.000 2.675 95 Y HA 0.872 5.431 4.550 0.014 0.000 0.328 95 Y C -0.378 175.292 175.900 -0.384 0.000 1.092 95 Y CA -1.005 56.655 58.100 -0.732 0.000 1.190 95 Y CB 1.424 39.434 38.460 -0.749 0.000 1.350 95 Y HN 0.567 nan 8.280 nan 0.000 0.525 96 T N 0.892 115.230 114.554 -0.359 0.000 2.971 96 T HA 0.287 4.648 4.350 0.018 0.000 0.304 96 T C -0.213 174.524 174.700 0.062 0.000 1.038 96 T CA -0.640 61.314 62.100 -0.244 0.000 1.007 96 T CB 0.878 69.639 68.868 -0.178 0.000 1.055 96 T HN 0.869 nan 8.240 nan 0.000 0.451 97 N N 1.965 120.732 118.700 0.111 0.000 2.171 97 N HA 0.036 4.787 4.740 0.018 0.000 0.184 97 N C 0.403 175.959 175.510 0.076 0.000 1.021 97 N CA 0.651 53.789 53.050 0.146 0.000 0.854 97 N CB 0.205 38.773 38.487 0.134 0.000 0.994 97 N HN 0.510 nan 8.380 nan 0.000 0.426 98 K N 1.101 121.527 120.400 0.043 0.000 2.397 98 K HA 0.296 4.627 4.320 0.018 0.000 0.253 98 K C -1.332 175.282 176.600 0.023 0.000 0.932 98 K CA -0.592 55.716 56.287 0.036 0.000 0.795 98 K CB 1.957 34.477 32.500 0.035 0.000 1.159 98 K HN -0.191 nan 8.250 nan 0.000 0.424 99 E N 1.962 122.178 120.200 0.027 0.000 2.966 99 E HA -0.200 4.161 4.350 0.018 0.000 0.254 99 E C -0.342 176.278 176.600 0.034 0.000 0.923 99 E CA 1.309 57.722 56.400 0.022 0.000 0.960 99 E CB -0.076 29.637 29.700 0.022 0.000 0.901 99 E HN 0.772 nan 8.360 nan 0.000 0.525 100 N N 1.924 120.647 118.700 0.039 0.000 2.862 100 N HA -0.172 4.579 4.740 0.018 0.000 0.248 100 N C -1.302 174.287 175.510 0.132 0.000 1.116 100 N CA 1.145 54.258 53.050 0.105 0.000 0.727 100 N CB -0.794 37.765 38.487 0.120 0.000 1.083 100 N HN 0.596 nan 8.380 nan 0.000 0.555 101 E N 0.102 120.308 120.200 0.010 0.000 2.561 101 E HA 0.308 4.669 4.350 0.018 0.000 0.254 101 E C 0.117 176.546 176.600 -0.285 0.000 1.213 101 E CA -0.746 55.604 56.400 -0.084 0.000 0.995 101 E CB 0.695 30.351 29.700 -0.074 0.000 1.233 101 E HN 0.073 nan 8.360 nan 0.000 0.556 102 K N 1.261 121.391 120.400 -0.450 0.000 2.355 102 K HA 0.237 4.568 4.320 0.018 0.000 0.270 102 K C 0.058 176.524 176.600 -0.224 0.000 1.003 102 K CA 0.194 56.166 56.287 -0.525 0.000 0.957 102 K CB 0.207 32.253 32.500 -0.755 0.000 0.939 102 K HN 0.419 nan 8.250 nan 0.000 0.482 103 I N -1.215 119.301 120.570 -0.091 0.000 3.042 103 I HA 0.539 4.720 4.170 0.018 0.000 0.310 103 I C -0.976 175.206 176.117 0.109 0.000 1.117 103 I CA -1.163 60.076 61.300 -0.102 0.000 1.003 103 I CB 2.286 40.113 38.000 -0.288 0.000 1.228 103 I HN 0.483 nan 8.210 nan 0.000 0.443 104 K N 2.177 122.500 120.400 -0.129 0.000 2.508 104 K HA 0.681 5.012 4.320 0.018 0.000 0.260 104 K C -1.971 174.451 176.600 -0.297 0.000 0.949 104 K CA -0.682 55.622 56.287 0.028 0.000 0.834 104 K CB 2.410 34.956 32.500 0.076 0.000 1.365 104 K HN 0.535 nan 8.250 nan 0.000 0.437 105 F N 0.250 120.292 119.950 0.153 0.000 2.611 105 F HA 0.397 4.929 4.527 0.009 0.000 0.324 105 F C 0.114 175.976 175.800 0.105 0.000 1.061 105 F CA -0.781 57.285 58.000 0.109 0.000 0.954 105 F CB 2.403 41.472 39.000 0.116 0.000 1.301 105 F HN 0.592 nan 8.300 nan 0.000 0.482 106 T N 0.083 114.806 114.554 0.282 0.000 2.749 106 T HA 0.530 4.891 4.350 0.018 0.000 0.287 106 T C -0.251 174.549 174.700 0.167 0.000 0.970 106 T CA -0.611 61.587 62.100 0.163 0.000 0.980 106 T CB 0.617 69.552 68.868 0.112 0.000 0.924 106 T HN 0.552 nan 8.240 nan 0.000 0.456 107 L N 3.059 124.339 121.223 0.095 0.000 2.978 107 L HA 0.516 4.867 4.340 0.018 0.000 0.239 107 L C 1.227 178.134 176.870 0.062 0.000 1.293 107 L CA -0.352 54.545 54.840 0.095 0.000 1.085 107 L CB -0.739 41.365 42.059 0.076 0.000 1.432 107 L HN 1.237 nan 8.230 nan 0.000 0.512 108 G N -0.720 108.112 108.800 0.053 0.000 2.662 108 G HA2 -0.045 3.926 3.960 0.018 0.000 0.686 108 G HA3 -0.045 3.926 3.960 0.018 0.000 0.686 108 G C 0.033 174.854 174.900 -0.133 0.000 1.271 108 G CA -0.742 44.378 45.100 0.033 0.000 0.816 108 G HN 0.390 nan 8.290 nan 0.000 0.608 109 G N -0.837 107.815 108.800 -0.247 0.000 2.614 109 G HA2 0.548 4.519 3.960 0.018 0.000 0.239 109 G HA3 0.548 4.519 3.960 0.018 0.000 0.239 109 G C 0.666 175.302 174.900 -0.441 0.000 1.240 109 G CA 0.657 45.518 45.100 -0.399 0.000 0.842 109 G HN 1.809 nan 8.290 nan 0.000 0.584 110 Y N -2.229 117.885 120.300 -0.311 0.000 2.467 110 Y HA 0.308 4.871 4.550 0.022 0.000 0.250 110 Y C 1.762 177.520 175.900 -0.236 0.000 1.155 110 Y CA 0.247 58.194 58.100 -0.255 0.000 1.249 110 Y CB -0.051 38.402 38.460 -0.011 0.000 1.146 110 Y HN 0.449 nan 8.280 nan 0.000 0.524 111 T N -2.627 111.700 114.554 -0.380 0.000 3.182 111 T HA 0.339 4.700 4.350 0.018 0.000 0.277 111 T C 0.802 175.316 174.700 -0.309 0.000 1.013 111 T CA 0.294 62.237 62.100 -0.261 0.000 0.900 111 T CB -0.291 68.430 68.868 -0.244 0.000 1.098 111 T HN 0.388 nan 8.240 nan 0.000 0.543 112 S N 1.331 116.740 115.700 -0.485 0.000 3.290 112 S HA 0.295 4.775 4.470 0.018 0.000 0.176 112 S C 1.408 175.729 174.600 -0.465 0.000 0.815 112 S CA 0.090 58.020 58.200 -0.451 0.000 1.075 112 S CB -0.910 62.012 63.200 -0.463 0.000 0.879 112 S HN 0.315 nan 8.310 nan 0.000 0.795 113 F N 2.865 122.673 119.950 -0.238 0.000 2.293 113 F HA 0.277 4.810 4.527 0.010 0.000 0.300 113 F C 2.209 177.640 175.800 -0.615 0.000 1.086 113 F CA 0.457 58.282 58.000 -0.292 0.000 1.375 113 F CB -1.006 37.905 39.000 -0.149 0.000 1.045 113 F HN 0.398 nan 8.300 nan 0.000 0.516 114 I N -0.807 119.304 120.570 -0.765 0.000 3.111 114 I HA 0.083 4.264 4.170 0.018 0.000 0.272 114 I C 1.828 177.706 176.117 -0.399 0.000 1.268 114 I CA 0.891 61.772 61.300 -0.698 0.000 1.467 114 I CB -0.254 37.442 38.000 -0.508 0.000 1.087 114 I HN 0.072 nan 8.210 nan 0.000 0.467 115 R N 0.726 121.048 120.500 -0.298 0.000 2.344 115 R HA 0.261 4.612 4.340 0.018 0.000 0.209 115 R C 0.080 176.314 176.300 -0.110 0.000 0.886 115 R CA -0.050 55.957 56.100 -0.156 0.000 1.040 115 R CB 0.175 30.411 30.300 -0.107 0.000 1.114 115 R HN 0.305 nan 8.270 nan 0.000 0.547 116 N N 0.650 119.276 118.700 -0.123 0.000 2.480 116 N HA 0.026 4.777 4.740 0.018 0.000 0.289 116 N C -0.313 175.203 175.510 0.009 0.000 1.073 116 N CA -0.146 52.878 53.050 -0.043 0.000 0.885 116 N CB 1.568 40.033 38.487 -0.037 0.000 1.421 116 N HN -0.186 nan 8.380 nan 0.000 0.503 117 N N 1.767 120.508 118.700 0.070 0.000 2.132 117 N HA -0.171 4.580 4.740 0.018 0.000 0.191 117 N C 1.019 176.659 175.510 0.216 0.000 1.015 117 N CA 2.484 55.640 53.050 0.176 0.000 0.864 117 N CB 0.194 38.786 38.487 0.176 0.000 1.006 117 N HN 0.707 nan 8.380 nan 0.000 0.430 118 T N -3.951 110.691 114.554 0.146 0.000 3.129 118 T HA 0.246 4.606 4.350 0.018 0.000 0.267 118 T C 0.280 175.040 174.700 0.100 0.000 1.018 118 T CA -0.516 61.671 62.100 0.145 0.000 0.903 118 T CB 0.050 68.984 68.868 0.109 0.000 1.067 118 T HN -0.005 nan 8.240 nan 0.000 0.549 119 K N 1.969 122.417 120.400 0.080 0.000 2.285 119 K HA 0.279 4.610 4.320 0.018 0.000 0.286 119 K C -0.278 176.334 176.600 0.020 0.000 1.072 119 K CA -0.212 56.083 56.287 0.014 0.000 0.913 119 K CB -0.061 32.420 32.500 -0.033 0.000 1.067 119 K HN 0.230 nan 8.250 nan 0.000 0.479 120 N N 1.959 120.559 118.700 -0.165 0.000 2.735 120 N HA -0.249 4.502 4.740 0.018 0.000 0.248 120 N C -1.029 174.402 175.510 -0.131 0.000 1.083 120 N CA 0.902 53.742 53.050 -0.350 0.000 0.703 120 N CB -1.025 37.411 38.487 -0.084 0.000 1.005 120 N HN 0.530 nan 8.380 nan 0.000 0.550 121 I N -1.434 119.094 120.570 -0.070 0.000 2.647 121 I HA 0.299 4.480 4.170 0.018 0.000 0.295 121 I C 1.150 177.398 176.117 0.219 0.000 1.078 121 I CA -0.983 60.406 61.300 0.148 0.000 1.048 121 I CB 1.537 39.675 38.000 0.229 0.000 1.239 121 I HN -0.178 nan 8.210 nan 0.000 0.421 122 V N 6.014 126.078 119.914 0.250 0.000 2.343 122 V HA -0.174 3.957 4.120 0.018 0.000 0.247 122 V C 0.050 176.110 176.094 -0.057 0.000 1.051 122 V CA 1.614 63.996 62.300 0.136 0.000 1.036 122 V CB -0.839 31.044 31.823 0.101 0.000 0.654 122 V HN 0.600 nan 8.190 nan 0.000 0.451 123 Y N -1.745 118.715 120.300 0.267 0.000 2.536 123 Y HA 0.514 5.075 4.550 0.018 0.000 0.347 123 Y C -2.454 173.604 175.900 0.264 0.000 1.000 123 Y CA -3.155 55.044 58.100 0.165 0.000 1.051 123 Y CB 1.234 39.663 38.460 -0.052 0.000 1.259 123 Y HN -0.073 nan 8.280 nan 0.000 0.468 124 P HA -0.094 nan 4.420 nan 0.000 0.260 124 P C 0.551 178.102 177.300 0.417 0.000 1.172 124 P CA 0.557 63.845 63.100 0.315 0.000 0.760 124 P CB 0.205 32.029 31.700 0.207 0.000 0.773 125 F N 4.261 124.408 119.950 0.329 0.000 2.287 125 F HA -0.234 4.303 4.527 0.016 0.000 0.301 125 F C 1.484 177.493 175.800 0.349 0.000 1.069 125 F CA 1.834 60.069 58.000 0.393 0.000 1.372 125 F CB -0.133 39.044 39.000 0.293 0.000 1.056 125 F HN 0.288 nan 8.300 nan 0.000 0.523 126 D N -0.546 120.044 120.400 0.316 0.000 2.349 126 D HA -0.133 4.518 4.640 0.018 0.000 0.224 126 D C 1.194 177.519 176.300 0.041 0.000 1.029 126 D CA 0.545 54.645 54.000 0.166 0.000 0.879 126 D CB -0.863 40.045 40.800 0.179 0.000 0.906 126 D HN 0.499 nan 8.370 nan 0.000 0.528 127 Q N -0.879 118.912 119.800 -0.014 0.000 2.319 127 Q HA 0.119 4.469 4.340 0.018 0.000 0.202 127 Q C -0.547 175.255 176.000 -0.330 0.000 0.896 127 Q CA -0.016 55.670 55.803 -0.196 0.000 0.942 127 Q CB 0.199 28.747 28.738 -0.317 0.000 1.083 127 Q HN 0.332 nan 8.270 nan 0.000 0.510 128 Y N 0.321 120.483 120.300 -0.230 0.000 2.341 128 Y HA 0.197 4.760 4.550 0.021 0.000 0.337 128 Y C 0.923 176.631 175.900 -0.320 0.000 1.014 128 Y CA -1.007 56.884 58.100 -0.347 0.000 1.111 128 Y CB 0.927 39.076 38.460 -0.518 0.000 1.194 128 Y HN 0.009 nan 8.280 nan 0.000 0.462 129 I N -0.303 120.182 120.570 -0.141 0.000 3.941 129 I HA 0.584 4.765 4.170 0.018 0.000 0.321 129 I C 0.598 176.658 176.117 -0.095 0.000 1.284 129 I CA 0.023 61.272 61.300 -0.086 0.000 1.226 129 I CB 0.242 38.214 38.000 -0.046 0.000 1.045 129 I HN 0.363 nan 8.210 nan 0.000 0.420 130 A N 0.293 122.944 122.820 -0.282 0.000 2.520 130 A HA 0.703 5.034 4.320 0.018 0.000 0.298 130 A C -1.352 175.840 177.584 -0.653 0.000 1.051 130 A CA -0.417 51.431 52.037 -0.314 0.000 0.690 130 A CB 0.874 19.655 19.000 -0.364 0.000 1.281 130 A HN 0.274 nan 8.150 nan 0.000 0.402 131 H N 1.684 120.708 119.070 -0.077 0.000 2.762 131 H HA 0.295 4.861 4.556 0.017 0.000 0.310 131 H C -1.374 174.051 175.328 0.162 0.000 1.004 131 H CA -0.192 55.860 56.048 0.006 0.000 1.267 131 H CB 0.733 30.592 29.762 0.161 0.000 1.437 131 H HN 0.664 nan 8.280 nan 0.000 0.498 132 W N 3.093 124.450 121.300 0.095 0.000 2.512 132 W HA 0.369 5.038 4.660 0.014 0.000 0.335 132 W C -0.078 176.480 176.519 0.064 0.000 1.088 132 W CA -0.903 56.474 57.345 0.053 0.000 1.236 132 W CB 1.106 30.564 29.460 -0.004 0.000 1.307 132 W HN 0.324 nan 8.180 nan 0.000 0.567 133 I N 4.020 124.759 120.570 0.281 0.000 2.362 133 I HA 0.296 4.476 4.170 0.018 0.000 0.289 133 I C -0.193 175.928 176.117 0.007 0.000 0.994 133 I CA -1.402 59.978 61.300 0.133 0.000 1.158 133 I CB 1.003 39.056 38.000 0.088 0.000 1.315 133 I HN 0.200 nan 8.210 nan 0.000 0.451 134 I N 5.725 126.253 120.570 -0.070 0.000 2.287 134 I HA 0.334 4.515 4.170 0.018 0.000 0.290 134 I C 0.796 176.607 176.117 -0.509 0.000 1.069 134 I CA -0.126 61.016 61.300 -0.264 0.000 1.237 134 I CB 1.219 39.148 38.000 -0.119 0.000 1.418 134 I HN 0.631 nan 8.210 nan 0.000 0.481 135 G N 5.637 113.735 108.800 -1.169 0.000 2.343 135 G HA2 0.525 4.495 3.960 0.018 0.000 0.319 135 G HA3 0.525 4.495 3.960 0.018 0.000 0.319 135 G C -1.372 172.894 174.900 -1.055 0.000 1.126 135 G CA -0.222 44.021 45.100 -1.429 0.000 0.889 135 G HN 0.366 nan 8.290 nan 0.000 0.457 136 Y N 1.034 121.161 120.300 -0.288 0.000 2.364 136 Y HA 0.464 5.025 4.550 0.018 0.000 0.340 136 Y C 0.144 176.076 175.900 0.054 0.000 0.975 136 Y CA -0.670 57.314 58.100 -0.193 0.000 1.089 136 Y CB 2.596 40.861 38.460 -0.325 0.000 1.192 136 Y HN 0.410 nan 8.280 nan 0.000 0.454 137 V N 4.121 124.116 119.914 0.136 0.000 2.459 137 V HA 0.505 4.636 4.120 0.018 0.000 0.295 137 V C -1.030 175.142 176.094 0.130 0.000 1.029 137 V CA -1.197 61.165 62.300 0.103 0.000 0.874 137 V CB 0.835 32.682 31.823 0.039 0.000 0.985 137 V HN 0.652 nan 8.190 nan 0.000 0.438 138 Y N 0.578 120.937 120.300 0.099 0.000 2.477 138 Y HA 0.808 5.364 4.550 0.009 0.000 0.347 138 Y C -0.223 175.773 175.900 0.159 0.000 0.981 138 Y CA -1.032 57.150 58.100 0.138 0.000 1.033 138 Y CB 1.552 40.149 38.460 0.229 0.000 1.245 138 Y HN 0.475 nan 8.280 nan 0.000 0.455 139 T N 4.439 119.130 114.554 0.228 0.000 2.743 139 T HA 0.330 4.691 4.350 0.018 0.000 0.293 139 T C -0.001 174.877 174.700 0.298 0.000 0.945 139 T CA -0.691 61.498 62.100 0.149 0.000 1.030 139 T CB 0.281 69.213 68.868 0.106 0.000 0.912 139 T HN 0.546 nan 8.240 nan 0.000 0.483 140 R N 2.284 122.926 120.500 0.237 0.000 2.449 140 R HA 0.290 4.641 4.340 0.018 0.000 0.296 140 R C -0.753 175.654 176.300 0.179 0.000 1.047 140 R CA -0.040 56.232 56.100 0.288 0.000 1.018 140 R CB 0.349 30.748 30.300 0.165 0.000 0.962 140 R HN 0.368 nan 8.270 nan 0.000 0.428 141 V N 3.248 123.259 119.914 0.162 0.000 2.487 141 V HA 0.322 4.453 4.120 0.018 0.000 0.298 141 V C 0.081 176.204 176.094 0.048 0.000 1.028 141 V CA -0.962 61.381 62.300 0.072 0.000 0.860 141 V CB 1.703 33.538 31.823 0.019 0.000 0.991 141 V HN 0.904 nan 8.190 nan 0.000 0.427 142 A N 3.542 126.379 122.820 0.029 0.000 2.488 142 A HA 0.453 4.784 4.320 0.018 0.000 0.249 142 A C 0.664 178.252 177.584 0.007 0.000 1.083 142 A CA 0.184 52.232 52.037 0.018 0.000 0.768 142 A CB -0.021 18.987 19.000 0.013 0.000 1.017 142 A HN 0.782 nan 8.150 nan 0.000 0.496 143 T N 2.298 116.856 114.554 0.007 0.000 2.932 143 T HA 0.383 4.744 4.350 0.018 0.000 0.312 143 T C 0.686 175.390 174.700 0.006 0.000 1.071 143 T CA 0.540 62.643 62.100 0.005 0.000 1.128 143 T CB 0.030 68.902 68.868 0.007 0.000 0.984 143 T HN 0.835 nan 8.240 nan 0.000 0.549 144 R N 1.817 122.323 120.500 0.010 0.000 2.987 144 R HA 0.556 4.907 4.340 0.018 0.000 0.248 144 R C 1.234 177.546 176.300 0.020 0.000 1.264 144 R CA -1.145 54.962 56.100 0.012 0.000 1.026 144 R CB 0.597 30.903 30.300 0.009 0.000 1.286 144 R HN 0.286 nan 8.270 nan 0.000 0.483 145 K N 0.856 121.267 120.400 0.018 0.000 2.000 145 K HA -0.202 4.129 4.320 0.018 0.000 0.218 145 K C 1.602 178.219 176.600 0.029 0.000 1.053 145 K CA 2.824 59.121 56.287 0.017 0.000 0.946 145 K CB -0.557 31.949 32.500 0.010 0.000 0.723 145 K HN 0.713 nan 8.250 nan 0.000 0.446 146 S N 0.504 116.234 115.700 0.050 0.000 2.465 146 S HA -0.130 4.351 4.470 0.018 0.000 0.241 146 S C 1.953 176.660 174.600 0.177 0.000 1.000 146 S CA 1.533 59.794 58.200 0.102 0.000 0.964 146 S CB -0.521 62.770 63.200 0.153 0.000 0.763 146 S HN 0.508 nan 8.310 nan 0.000 0.512 147 S N 1.282 117.056 115.700 0.124 0.000 2.522 147 S HA 0.191 4.672 4.470 0.018 0.000 0.227 147 S C 1.207 175.870 174.600 0.106 0.000 0.986 147 S CA 0.034 58.313 58.200 0.132 0.000 0.929 147 S CB -0.624 62.614 63.200 0.062 0.000 0.769 147 S HN 0.571 nan 8.310 nan 0.000 0.529 148 L N 1.206 122.465 121.223 0.060 0.000 2.728 148 L HA 0.387 4.738 4.340 0.018 0.000 0.235 148 L C 0.406 177.274 176.870 -0.005 0.000 1.197 148 L CA -0.377 54.483 54.840 0.033 0.000 0.992 148 L CB -0.314 41.755 42.059 0.018 0.000 1.263 148 L HN 0.389 nan 8.230 nan 0.000 0.484 149 K N -1.285 119.088 120.400 -0.044 0.000 2.395 149 K HA 0.639 4.970 4.320 0.018 0.000 0.245 149 K C -0.178 176.280 176.600 -0.237 0.000 1.017 149 K CA -0.802 55.387 56.287 -0.163 0.000 0.852 149 K CB 1.279 33.625 32.500 -0.258 0.000 1.311 149 K HN -0.097 nan 8.250 nan 0.000 0.452 150 T N -1.391 112.973 114.554 -0.317 0.000 2.913 150 T HA 0.385 4.745 4.350 0.018 0.000 0.287 150 T C -0.605 173.828 174.700 -0.445 0.000 1.008 150 T CA -0.302 61.579 62.100 -0.365 0.000 1.067 150 T CB 0.187 68.777 68.868 -0.464 0.000 0.996 150 T HN 0.454 nan 8.240 nan 0.000 0.513 151 Y N 0.100 120.289 120.300 -0.185 0.000 2.659 151 Y HA 0.540 5.100 4.550 0.017 0.000 0.333 151 Y C 0.832 176.669 175.900 -0.105 0.000 1.064 151 Y CA -1.186 56.847 58.100 -0.112 0.000 1.141 151 Y CB 1.901 40.316 38.460 -0.075 0.000 1.316 151 Y HN 0.673 nan 8.280 nan 0.000 0.509 152 N N 0.166 118.934 118.700 0.113 0.000 2.402 152 N HA 0.340 5.090 4.740 0.018 0.000 0.294 152 N C 0.668 176.215 175.510 0.061 0.000 1.203 152 N CA -0.506 52.572 53.050 0.048 0.000 0.838 152 N CB 2.069 40.566 38.487 0.018 0.000 1.306 152 N HN 0.612 nan 8.380 nan 0.000 0.510 153 I N 1.221 121.814 120.570 0.038 0.000 2.248 153 I HA -0.351 3.829 4.170 0.018 0.000 0.248 153 I C 1.899 178.035 176.117 0.032 0.000 1.107 153 I CA 1.347 62.667 61.300 0.033 0.000 1.373 153 I CB -0.240 37.777 38.000 0.027 0.000 1.055 153 I HN 0.573 nan 8.210 nan 0.000 0.418 154 N N 0.923 119.642 118.700 0.032 0.000 2.289 154 N HA -0.219 4.531 4.740 0.018 0.000 0.184 154 N C 1.150 176.681 175.510 0.034 0.000 1.016 154 N CA 1.282 54.349 53.050 0.029 0.000 0.872 154 N CB -0.752 37.749 38.487 0.024 0.000 0.973 154 N HN 0.461 nan 8.380 nan 0.000 0.433 155 E N 0.019 120.254 120.200 0.057 0.000 2.437 155 E HA 0.205 4.566 4.350 0.018 0.000 0.189 155 E C 1.327 177.926 176.600 -0.002 0.000 1.054 155 E CA -0.294 56.148 56.400 0.069 0.000 0.874 155 E CB -0.047 29.773 29.700 0.199 0.000 1.011 155 E HN 0.262 nan 8.360 nan 0.000 0.474 156 L N 0.850 122.066 121.223 -0.012 0.000 2.051 156 L HA -0.299 4.052 4.340 0.018 0.000 0.214 156 L C 1.302 178.125 176.870 -0.078 0.000 1.076 156 L CA 1.605 56.417 54.840 -0.046 0.000 0.758 156 L CB -0.315 41.741 42.059 -0.005 0.000 0.890 156 L HN 0.259 nan 8.230 nan 0.000 0.433 157 N N -0.967 117.702 118.700 -0.052 0.000 2.515 157 N HA -0.098 4.653 4.740 0.018 0.000 0.185 157 N C 1.258 176.716 175.510 -0.086 0.000 1.109 157 N CA 0.438 53.454 53.050 -0.056 0.000 0.903 157 N CB 0.140 38.611 38.487 -0.027 0.000 0.969 157 N HN 0.382 nan 8.380 nan 0.000 0.450 158 E N 0.140 120.272 120.200 -0.112 0.000 2.452 158 E HA 0.144 4.505 4.350 0.018 0.000 0.197 158 E C -0.160 176.292 176.600 -0.247 0.000 1.022 158 E CA -0.113 56.218 56.400 -0.115 0.000 0.890 158 E CB 0.466 30.154 29.700 -0.020 0.000 0.918 158 E HN 0.348 nan 8.360 nan 0.000 0.496 159 I N 4.367 124.667 120.570 -0.450 0.000 2.587 159 I HA 0.021 4.202 4.170 0.018 0.000 0.284 159 I C -1.977 173.948 176.117 -0.318 0.000 1.134 159 I CA -1.725 59.182 61.300 -0.655 0.000 1.410 159 I CB 0.082 37.660 38.000 -0.703 0.000 1.392 159 I HN -0.162 nan 8.210 nan 0.000 0.545 160 P HA 0.110 nan 4.420 nan 0.000 0.267 160 P C -1.125 176.081 177.300 -0.158 0.000 1.205 160 P CA -0.187 62.831 63.100 -0.138 0.000 0.765 160 P CB 0.502 32.165 31.700 -0.062 0.000 0.828 161 K N 4.604 124.878 120.400 -0.209 0.000 2.164 161 K HA 0.358 4.689 4.320 0.018 0.000 0.258 161 K C -1.656 174.792 176.600 -0.254 0.000 0.951 161 K CA -1.727 54.383 56.287 -0.295 0.000 0.844 161 K CB 0.882 33.016 32.500 -0.609 0.000 1.099 161 K HN 0.285 nan 8.250 nan 0.000 0.435 162 P HA -0.022 nan 4.420 nan 0.000 0.255 162 P C -1.271 176.080 177.300 0.085 0.000 1.357 162 P CA 0.319 63.409 63.100 -0.017 0.000 0.839 162 P CB -0.151 31.564 31.700 0.025 0.000 1.356 163 Y N -2.656 117.646 120.300 0.005 0.000 2.670 163 Y HA 0.778 5.341 4.550 0.021 0.000 0.334 163 Y C -0.871 175.082 175.900 0.088 0.000 1.185 163 Y CA -1.593 56.568 58.100 0.100 0.000 1.053 163 Y CB 1.079 39.569 38.460 0.050 0.000 1.298 163 Y HN -0.390 nan 8.280 nan 0.000 0.459 164 K N -0.324 120.255 120.400 0.299 0.000 2.495 164 K HA 0.572 4.903 4.320 0.018 0.000 0.268 164 K C -0.155 176.592 176.600 0.245 0.000 1.008 164 K CA -0.850 55.535 56.287 0.164 0.000 0.882 164 K CB 2.054 34.607 32.500 0.089 0.000 1.443 164 K HN 1.342 nan 8.250 nan 0.000 0.447 165 G N 0.938 109.818 108.800 0.133 0.000 2.396 165 G HA2 -0.214 3.757 3.960 0.018 0.000 0.288 165 G HA3 -0.214 3.757 3.960 0.018 0.000 0.288 165 G C -0.145 174.790 174.900 0.060 0.000 0.926 165 G CA 0.295 45.436 45.100 0.069 0.000 1.211 165 G HN 0.240 nan 8.290 nan 0.000 0.496 166 V N 0.748 120.710 119.914 0.079 0.000 2.529 166 V HA 0.243 4.373 4.120 0.018 0.000 0.292 166 V C 0.843 176.854 176.094 -0.138 0.000 1.028 166 V CA 0.424 62.712 62.300 -0.019 0.000 1.074 166 V CB 0.817 32.560 31.823 -0.133 0.000 0.958 166 V HN 0.542 nan 8.190 nan 0.000 0.481 167 K N 3.758 124.042 120.400 -0.194 0.000 2.208 167 K HA 0.837 5.168 4.320 0.018 0.000 0.247 167 K C -1.087 175.370 176.600 -0.237 0.000 0.953 167 K CA -0.804 55.280 56.287 -0.339 0.000 0.837 167 K CB 2.730 34.777 32.500 -0.755 0.000 1.131 167 K HN 0.414 nan 8.250 nan 0.000 0.431 168 V N 3.288 123.103 119.914 -0.165 0.000 2.925 168 V HA 0.723 4.853 4.120 0.018 0.000 0.311 168 V C -1.881 174.274 176.094 0.102 0.000 1.104 168 V CA -0.649 61.478 62.300 -0.288 0.000 0.954 168 V CB 1.450 32.934 31.823 -0.565 0.000 1.022 168 V HN 0.725 nan 8.190 nan 0.000 0.427 169 F N 4.525 124.426 119.950 -0.082 0.000 2.629 169 F HA 0.832 5.372 4.527 0.021 0.000 0.316 169 F C -1.642 174.047 175.800 -0.186 0.000 1.081 169 F CA -1.500 56.457 58.000 -0.072 0.000 0.954 169 F CB 1.832 40.775 39.000 -0.095 0.000 1.337 169 F HN 0.562 nan 8.300 nan 0.000 0.474 170 L N 2.645 123.966 121.223 0.164 0.000 2.381 170 L HA 0.709 5.060 4.340 0.018 0.000 0.274 170 L C -1.443 175.410 176.870 -0.027 0.000 0.988 170 L CA -0.366 54.465 54.840 -0.016 0.000 0.824 170 L CB 1.646 43.582 42.059 -0.205 0.000 1.263 170 L HN 0.901 nan 8.230 nan 0.000 0.410 171 Q N 2.187 121.989 119.800 0.004 0.000 2.522 171 Q HA 0.341 4.692 4.340 0.018 0.000 0.285 171 Q C -1.815 174.164 176.000 -0.036 0.000 0.982 171 Q CA -0.590 55.157 55.803 -0.093 0.000 0.805 171 Q CB 2.138 30.806 28.738 -0.116 0.000 1.457 171 Q HN 0.674 nan 8.270 nan 0.000 0.394 172 D N 1.204 121.531 120.400 -0.120 0.000 2.389 172 D HA 0.110 4.761 4.640 0.018 0.000 0.247 172 D C 0.636 176.861 176.300 -0.125 0.000 1.128 172 D CA 0.080 54.064 54.000 -0.028 0.000 0.884 172 D CB 0.964 41.637 40.800 -0.212 0.000 1.194 172 D HN 0.498 nan 8.370 nan 0.000 0.441 173 K N 2.975 123.391 120.400 0.027 0.000 2.057 173 K HA -0.140 4.191 4.320 0.018 0.000 0.207 173 K C 1.767 178.146 176.600 -0.368 0.000 1.049 173 K CA 1.038 57.287 56.287 -0.064 0.000 0.931 173 K CB -0.089 32.451 32.500 0.067 0.000 0.714 173 K HN 0.801 nan 8.250 nan 0.000 0.440 174 W N 0.651 121.591 121.300 -0.600 0.000 2.392 174 W HA -0.123 4.547 4.660 0.017 0.000 0.279 174 W C 1.153 177.472 176.519 -0.334 0.000 1.225 174 W CA 0.616 57.364 57.345 -0.994 0.000 1.233 174 W CB -0.695 28.368 29.460 -0.662 0.000 1.122 174 W HN -0.095 nan 8.180 nan 0.000 0.561 175 V N 3.069 122.340 119.914 -1.071 0.000 2.548 175 V HA -0.270 3.861 4.120 0.018 0.000 0.249 175 V C 2.386 178.219 176.094 -0.434 0.000 1.055 175 V CA 2.227 63.931 62.300 -0.992 0.000 1.065 175 V CB -0.653 30.538 31.823 -1.053 0.000 0.681 175 V HN 0.350 nan 8.190 nan 0.000 0.462 176 I N -1.449 118.944 120.570 -0.295 0.000 3.956 176 I HA 0.492 4.672 4.170 0.018 0.000 0.333 176 I C 1.144 177.250 176.117 -0.018 0.000 1.302 176 I CA -0.150 61.034 61.300 -0.194 0.000 1.122 176 I CB -0.278 37.683 38.000 -0.064 0.000 1.013 176 I HN 0.047 nan 8.210 nan 0.000 0.405 177 A N 1.858 124.704 122.820 0.042 0.000 2.531 177 A HA 0.550 4.881 4.320 0.018 0.000 0.236 177 A C 0.657 178.468 177.584 0.379 0.000 1.062 177 A CA 0.588 52.771 52.037 0.243 0.000 0.760 177 A CB -0.271 18.904 19.000 0.292 0.000 0.995 177 A HN 0.535 nan 8.150 nan 0.000 0.501 178 G N -0.364 108.672 108.800 0.394 0.000 2.938 178 G HA2 0.512 4.482 3.960 0.018 0.000 0.258 178 G HA3 0.512 4.482 3.960 0.018 0.000 0.258 178 G C -0.094 175.075 174.900 0.450 0.000 1.356 178 G CA 0.318 45.577 45.100 0.265 0.000 1.052 178 G HN 0.734 nan 8.290 nan 0.000 0.550 179 D N -1.549 118.942 120.400 0.153 0.000 2.469 179 D HA 0.127 4.778 4.640 0.018 0.000 0.215 179 D C 0.347 176.821 176.300 0.290 0.000 1.154 179 D CA -0.084 53.904 54.000 -0.020 0.000 0.832 179 D CB 0.066 40.630 40.800 -0.392 0.000 1.008 179 D HN 0.183 nan 8.370 nan 0.000 0.506 180 L N 1.008 122.454 121.223 0.371 0.000 2.329 180 L HA 0.679 5.030 4.340 0.018 0.000 0.279 180 L C 0.523 177.651 176.870 0.430 0.000 1.014 180 L CA -1.444 53.621 54.840 0.374 0.000 0.814 180 L CB 1.870 44.077 42.059 0.246 0.000 1.257 180 L HN -0.082 nan 8.230 nan 0.000 0.424 181 A N 1.672 124.746 122.820 0.423 0.000 2.520 181 A HA 0.310 4.641 4.320 0.018 0.000 0.235 181 A C 1.188 178.887 177.584 0.193 0.000 1.065 181 A CA 0.542 52.769 52.037 0.317 0.000 0.764 181 A CB 0.218 19.477 19.000 0.433 0.000 1.002 181 A HN 0.988 nan 8.150 nan 0.000 0.502 182 G N -0.093 108.769 108.800 0.103 0.000 2.744 182 G HA2 0.372 4.343 3.960 0.018 0.000 0.211 182 G HA3 0.372 4.343 3.960 0.018 0.000 0.211 182 G C 0.424 175.373 174.900 0.082 0.000 1.146 182 G CA 0.978 46.126 45.100 0.080 0.000 0.787 182 G HN 1.688 nan 8.290 nan 0.000 0.534 183 S N -2.101 113.659 115.700 0.099 0.000 2.537 183 S HA 0.613 5.094 4.470 0.018 0.000 0.271 183 S C 0.598 175.264 174.600 0.110 0.000 1.148 183 S CA 0.065 58.314 58.200 0.081 0.000 0.868 183 S CB 1.384 64.611 63.200 0.044 0.000 1.115 183 S HN 0.305 nan 8.310 nan 0.000 0.461 184 G N 2.344 111.199 108.800 0.093 0.000 2.658 184 G HA2 -0.019 3.952 3.960 0.018 0.000 0.217 184 G HA3 -0.019 3.952 3.960 0.018 0.000 0.217 184 G C 1.193 176.131 174.900 0.063 0.000 1.319 184 G CA 0.729 45.890 45.100 0.102 0.000 0.885 184 G HN 0.869 nan 8.290 nan 0.000 0.553 185 N N 1.162 119.882 118.700 0.033 0.000 2.272 185 N HA -0.113 4.638 4.740 0.018 0.000 0.185 185 N C 1.597 177.093 175.510 -0.023 0.000 1.014 185 N CA 2.098 55.153 53.050 0.007 0.000 0.870 185 N CB -1.145 37.346 38.487 0.006 0.000 0.975 185 N HN 0.387 nan 8.380 nan 0.000 0.433 186 T N -3.256 111.281 114.554 -0.029 0.000 3.223 186 T HA 0.106 4.467 4.350 0.018 0.000 0.259 186 T C 0.197 174.811 174.700 -0.142 0.000 1.015 186 T CA 0.003 62.061 62.100 -0.070 0.000 0.908 186 T CB -1.514 67.329 68.868 -0.042 0.000 1.054 186 T HN 0.397 nan 8.240 nan 0.000 0.567 187 T N 0.733 115.186 114.554 -0.169 0.000 2.817 187 T HA -0.245 4.116 4.350 0.018 0.000 0.463 187 T C -0.243 174.147 174.700 -0.516 0.000 0.778 187 T CA 0.397 62.241 62.100 -0.427 0.000 2.609 187 T CB -2.165 66.226 68.868 -0.794 0.000 1.527 187 T HN 0.699 nan 8.240 nan 0.000 0.470 188 N N 1.246 119.855 118.700 -0.152 0.000 2.370 188 N HA 0.492 5.242 4.740 0.018 0.000 0.303 188 N C 0.374 175.839 175.510 -0.075 0.000 1.103 188 N CA -0.972 52.010 53.050 -0.114 0.000 0.848 188 N CB 1.317 39.773 38.487 -0.052 0.000 1.235 188 N HN 0.464 nan 8.380 nan 0.000 0.496 189 I N 0.999 121.390 120.570 -0.298 0.000 2.648 189 I HA 0.069 4.249 4.170 0.018 0.000 0.284 189 I C 1.292 177.170 176.117 -0.397 0.000 1.153 189 I CA 0.154 60.932 61.300 -0.871 0.000 1.426 189 I CB 0.556 38.004 38.000 -0.920 0.000 1.381 189 I HN 0.430 nan 8.210 nan 0.000 0.571 190 G N 3.818 112.438 108.800 -0.299 0.000 2.389 190 G HA2 0.489 4.460 3.960 0.018 0.000 0.328 190 G HA3 0.489 4.460 3.960 0.018 0.000 0.328 190 G C -0.233 174.745 174.900 0.130 0.000 1.133 190 G CA -0.463 44.656 45.100 0.031 0.000 0.891 190 G HN 0.681 nan 8.290 nan 0.000 0.485 191 S N 0.961 116.799 115.700 0.231 0.000 2.661 191 S HA 0.550 5.031 4.470 0.018 0.000 0.265 191 S C 0.835 175.590 174.600 0.258 0.000 1.225 191 S CA -0.660 57.728 58.200 0.312 0.000 0.986 191 S CB 0.484 64.035 63.200 0.584 0.000 1.008 191 S HN 0.955 nan 8.310 nan 0.000 0.565 192 I N -0.844 119.816 120.570 0.150 0.000 2.993 192 I HA 0.220 4.401 4.170 0.018 0.000 0.286 192 I C 0.542 176.772 176.117 0.188 0.000 1.215 192 I CA -0.348 60.980 61.300 0.047 0.000 1.393 192 I CB 0.183 38.072 38.000 -0.186 0.000 1.371 192 I HN 0.798 nan 8.210 nan 0.000 0.602 193 H N 4.174 123.264 119.070 0.033 0.000 2.724 193 H HA 0.692 5.259 4.556 0.019 0.000 0.278 193 H C -0.776 174.554 175.328 0.004 0.000 1.159 193 H CA -0.450 55.631 56.048 0.056 0.000 1.254 193 H CB 0.492 30.271 29.762 0.028 0.000 1.412 193 H HN 0.896 nan 8.280 nan 0.000 0.488 194 A N 4.755 127.557 122.820 -0.028 0.000 2.529 194 A HA 0.313 4.644 4.320 0.018 0.000 0.296 194 A C -1.113 176.476 177.584 0.008 0.000 1.205 194 A CA -0.824 51.137 52.037 -0.127 0.000 0.671 194 A CB 1.172 20.068 19.000 -0.172 0.000 1.301 194 A HN 0.765 nan 8.150 nan 0.000 0.450 195 H N -0.666 118.428 119.070 0.041 0.000 2.603 195 H HA 0.144 4.711 4.556 0.020 0.000 0.370 195 H C 0.815 176.318 175.328 0.292 0.000 1.225 195 H CA 0.958 57.086 56.048 0.133 0.000 1.410 195 H CB 0.536 30.338 29.762 0.068 0.000 1.495 195 H HN 0.784 nan 8.280 nan 0.000 0.602 196 Y N 2.548 123.042 120.300 0.324 0.000 2.114 196 Y HA -0.347 4.213 4.550 0.016 0.000 0.282 196 Y C 2.454 178.498 175.900 0.241 0.000 1.165 196 Y CA 2.398 60.688 58.100 0.317 0.000 1.148 196 Y CB -0.074 38.516 38.460 0.216 0.000 0.972 196 Y HN 0.637 nan 8.280 nan 0.000 0.504 197 K N -0.546 119.881 120.400 0.045 0.000 2.152 197 K HA -0.203 4.127 4.320 0.018 0.000 0.206 197 K C 1.519 178.005 176.600 -0.189 0.000 1.048 197 K CA 1.968 58.175 56.287 -0.133 0.000 0.933 197 K CB -0.499 32.002 32.500 0.002 0.000 0.721 197 K HN 0.281 nan 8.250 nan 0.000 0.447 198 D N 0.356 120.678 120.400 -0.129 0.000 2.218 198 D HA -0.111 4.540 4.640 0.018 0.000 0.204 198 D C 1.684 177.725 176.300 -0.431 0.000 0.976 198 D CA 1.022 54.869 54.000 -0.256 0.000 0.853 198 D CB -0.197 40.452 40.800 -0.252 0.000 0.939 198 D HN 0.255 nan 8.370 nan 0.000 0.481 199 F N 0.719 120.389 119.950 -0.467 0.000 2.128 199 F HA -0.125 4.415 4.527 0.022 0.000 0.295 199 F C 2.550 177.845 175.800 -0.842 0.000 1.100 199 F CA 0.409 57.935 58.000 -0.790 0.000 1.260 199 F CB -0.678 37.533 39.000 -1.316 0.000 1.009 199 F HN -0.201 nan 8.300 nan 0.000 0.476 200 V N 0.362 119.918 119.914 -0.597 0.000 2.231 200 V HA -0.318 3.813 4.120 0.018 0.000 0.248 200 V C 2.024 177.926 176.094 -0.319 0.000 1.054 200 V CA 2.271 64.305 62.300 -0.444 0.000 1.015 200 V CB -0.717 30.850 31.823 -0.427 0.000 0.638 200 V HN 0.351 nan 8.190 nan 0.000 0.444 201 E N 0.013 120.041 120.200 -0.287 0.000 2.347 201 E HA 0.097 4.458 4.350 0.018 0.000 0.196 201 E C 1.502 177.957 176.600 -0.242 0.000 1.008 201 E CA 0.623 56.889 56.400 -0.223 0.000 0.852 201 E CB -0.143 29.448 29.700 -0.181 0.000 0.783 201 E HN 0.717 nan 8.360 nan 0.000 0.505 202 G N 2.443 111.055 108.800 -0.312 0.000 2.248 202 G HA2 -0.234 3.737 3.960 0.018 0.000 0.263 202 G HA3 -0.234 3.737 3.960 0.018 0.000 0.263 202 G C -0.089 174.635 174.900 -0.293 0.000 1.082 202 G CA -0.187 44.712 45.100 -0.336 0.000 0.863 202 G HN 0.017 nan 8.290 nan 0.000 0.495 203 K N 1.057 121.282 120.400 -0.291 0.000 2.502 203 K HA 0.364 4.695 4.320 0.018 0.000 0.244 203 K C 1.284 177.738 176.600 -0.244 0.000 1.249 203 K CA 0.431 56.582 56.287 -0.227 0.000 1.193 203 K CB 0.452 32.834 32.500 -0.197 0.000 1.674 203 K HN 0.474 nan 8.250 nan 0.000 0.302 204 G N 0.462 109.130 108.800 -0.219 0.000 2.510 204 G HA2 0.335 4.305 3.960 0.018 0.000 0.280 204 G HA3 0.335 4.305 3.960 0.018 0.000 0.280 204 G C 0.973 175.800 174.900 -0.121 0.000 1.386 204 G CA -0.655 44.341 45.100 -0.173 0.000 1.047 204 G HN 0.443 nan 8.290 nan 0.000 0.527 205 I N -3.541 116.937 120.570 -0.153 0.000 4.070 205 I HA 0.439 4.620 4.170 0.018 0.000 0.328 205 I C -0.297 175.656 176.117 -0.273 0.000 1.298 205 I CA -0.375 60.770 61.300 -0.257 0.000 1.173 205 I CB 0.180 37.935 38.000 -0.409 0.000 1.051 205 I HN -0.020 nan 8.210 nan 0.000 0.409 206 F N 2.941 122.967 119.950 0.127 0.000 2.412 206 F HA 0.256 4.793 4.527 0.016 0.000 0.348 206 F C 1.274 177.255 175.800 0.302 0.000 1.102 206 F CA -0.193 57.943 58.000 0.226 0.000 1.196 206 F CB 0.524 39.751 39.000 0.379 0.000 1.144 206 F HN -0.073 nan 8.300 nan 0.000 0.541 207 D N 0.189 120.826 120.400 0.395 0.000 2.234 207 D HA -0.027 4.623 4.640 0.018 0.000 0.205 207 D C 0.795 177.237 176.300 0.238 0.000 0.962 207 D CA 0.942 55.111 54.000 0.282 0.000 0.855 207 D CB 0.264 41.176 40.800 0.186 0.000 0.951 207 D HN 0.449 nan 8.370 nan 0.000 0.500 208 S N -1.448 114.324 115.700 0.119 0.000 2.671 208 S HA 0.274 4.755 4.470 0.018 0.000 0.277 208 S C 0.582 174.739 174.600 -0.739 0.000 1.165 208 S CA -0.786 57.199 58.200 -0.360 0.000 0.822 208 S CB 2.344 65.436 63.200 -0.180 0.000 1.150 208 S HN -0.100 nan 8.310 nan 0.000 0.479 209 E N 0.081 119.520 120.200 -1.268 0.000 2.208 209 E HA -0.116 4.245 4.350 0.018 0.000 0.193 209 E C 0.644 177.127 176.600 -0.195 0.000 0.988 209 E CA 1.256 57.089 56.400 -0.946 0.000 0.828 209 E CB -0.148 28.901 29.700 -1.085 0.000 0.763 209 E HN 0.652 nan 8.360 nan 0.000 0.478 210 D N 0.620 120.920 120.400 -0.166 0.000 2.144 210 D HA -0.164 4.487 4.640 0.018 0.000 0.200 210 D C 1.682 177.992 176.300 0.017 0.000 0.978 210 D CA 0.764 54.749 54.000 -0.025 0.000 0.833 210 D CB -0.061 40.736 40.800 -0.004 0.000 0.961 210 D HN 0.345 nan 8.370 nan 0.000 0.470 211 E N 0.137 120.361 120.200 0.041 0.000 2.031 211 E HA -0.174 4.187 4.350 0.018 0.000 0.193 211 E C 2.096 178.618 176.600 -0.129 0.000 0.994 211 E CA 0.505 56.984 56.400 0.133 0.000 0.800 211 E CB -0.184 29.703 29.700 0.311 0.000 0.752 211 E HN 0.160 nan 8.360 nan 0.000 0.447 212 F N 1.726 121.340 119.950 -0.560 0.000 2.063 212 F HA -0.293 4.243 4.527 0.015 0.000 0.298 212 F C 1.966 177.571 175.800 -0.324 0.000 1.105 212 F CA 1.756 59.099 58.000 -1.094 0.000 1.215 212 F CB -0.613 38.030 39.000 -0.594 0.000 0.972 212 F HN 0.019 nan 8.300 nan 0.000 0.483 213 L N 0.065 120.976 121.223 -0.520 0.000 2.042 213 L HA -0.238 4.113 4.340 0.018 0.000 0.210 213 L C 2.305 179.042 176.870 -0.222 0.000 1.076 213 L CA 2.023 56.599 54.840 -0.439 0.000 0.749 213 L CB -0.861 41.153 42.059 -0.075 0.000 0.893 213 L HN 0.279 nan 8.230 nan 0.000 0.432 214 D N -1.116 119.232 120.400 -0.087 0.000 2.117 214 D HA -0.261 4.390 4.640 0.018 0.000 0.198 214 D C 2.074 178.386 176.300 0.021 0.000 0.982 214 D CA 1.042 55.078 54.000 0.061 0.000 0.828 214 D CB -0.074 40.864 40.800 0.229 0.000 0.967 214 D HN 0.265 nan 8.370 nan 0.000 0.464 215 Y N -0.583 119.481 120.300 -0.394 0.000 2.097 215 Y HA -0.164 4.396 4.550 0.016 0.000 0.282 215 Y C 1.623 177.243 175.900 -0.467 0.000 1.152 215 Y CA 1.835 59.545 58.100 -0.650 0.000 1.136 215 Y CB -0.485 37.475 38.460 -0.833 0.000 0.975 215 Y HN 0.092 nan 8.280 nan 0.000 0.498 216 W N 0.020 121.247 121.300 -0.121 0.000 2.678 216 W HA 0.063 4.739 4.660 0.027 0.000 0.256 216 W C 2.180 178.586 176.519 -0.187 0.000 1.280 216 W CA 0.539 57.760 57.345 -0.208 0.000 1.345 216 W CB -0.028 29.217 29.460 -0.358 0.000 1.118 216 W HN -0.141 nan 8.180 nan 0.000 0.629 217 R N 0.018 120.515 120.500 -0.005 0.000 2.275 217 R HA 0.029 4.380 4.340 0.018 0.000 0.199 217 R C 1.077 177.385 176.300 0.013 0.000 0.989 217 R CA 0.693 56.797 56.100 0.006 0.000 1.016 217 R CB -0.153 30.139 30.300 -0.013 0.000 0.918 217 R HN 0.193 nan 8.270 nan 0.000 0.473 218 N N -0.687 117.999 118.700 -0.024 0.000 2.159 218 N HA -0.039 4.712 4.740 0.018 0.000 0.217 218 N C -0.694 174.602 175.510 -0.356 0.000 1.223 218 N CA -0.119 52.878 53.050 -0.087 0.000 0.896 218 N CB 0.643 39.163 38.487 0.054 0.000 1.064 218 N HN 0.085 nan 8.380 nan 0.000 0.518 219 Y N 2.971 122.934 120.300 -0.561 0.000 2.610 219 Y HA -0.033 4.528 4.550 0.019 0.000 0.332 219 Y C 0.590 176.135 175.900 -0.592 0.000 1.201 219 Y CA 0.265 57.843 58.100 -0.869 0.000 1.465 219 Y CB 0.486 38.349 38.460 -0.994 0.000 1.283 219 Y HN -0.093 nan 8.280 nan 0.000 0.563 220 E N 5.333 125.020 120.200 -0.855 0.000 2.349 220 E HA 0.140 4.501 4.350 0.018 0.000 0.265 220 E C 0.847 177.289 176.600 -0.263 0.000 1.064 220 E CA -0.257 55.868 56.400 -0.458 0.000 0.886 220 E CB 0.928 30.353 29.700 -0.457 0.000 1.036 220 E HN 0.795 nan 8.360 nan 0.000 0.413 221 R N 0.098 120.605 120.500 0.012 0.000 2.148 221 R HA -0.042 4.308 4.340 0.018 0.000 0.227 221 R C 0.998 177.358 176.300 0.099 0.000 1.103 221 R CA 1.209 57.426 56.100 0.195 0.000 0.983 221 R CB -0.084 30.305 30.300 0.148 0.000 0.874 221 R HN 0.596 nan 8.270 nan 0.000 0.451 222 T N -4.959 109.571 114.554 -0.039 0.000 2.906 222 T HA 0.254 4.614 4.350 0.018 0.000 0.295 222 T C 0.747 175.378 174.700 -0.114 0.000 1.075 222 T CA -0.842 61.236 62.100 -0.036 0.000 1.005 222 T CB 2.016 70.871 68.868 -0.021 0.000 1.136 222 T HN -0.208 nan 8.240 nan 0.000 0.498 223 S N -0.082 115.574 115.700 -0.072 0.000 2.365 223 S HA -0.208 4.273 4.470 0.018 0.000 0.225 223 S C 1.933 176.472 174.600 -0.102 0.000 1.039 223 S CA 1.884 60.033 58.200 -0.086 0.000 1.033 223 S CB -0.572 62.608 63.200 -0.034 0.000 0.887 223 S HN 0.804 nan 8.310 nan 0.000 0.447 224 Q N 0.274 120.028 119.800 -0.077 0.000 2.084 224 Q HA -0.105 4.246 4.340 0.018 0.000 0.202 224 Q C 2.073 178.012 176.000 -0.102 0.000 0.978 224 Q CA 1.278 57.038 55.803 -0.072 0.000 0.844 224 Q CB -0.228 28.480 28.738 -0.049 0.000 0.898 224 Q HN 0.515 nan 8.270 nan 0.000 0.426 225 L N -0.062 121.084 121.223 -0.128 0.000 2.291 225 L HA -0.067 4.283 4.340 0.018 0.000 0.214 225 L C 2.411 179.126 176.870 -0.259 0.000 1.120 225 L CA 0.741 55.481 54.840 -0.166 0.000 0.799 225 L CB -0.221 41.742 42.059 -0.160 0.000 0.925 225 L HN 0.187 nan 8.230 nan 0.000 0.446 226 R N -0.657 119.658 120.500 -0.309 0.000 2.246 226 R HA -0.000 4.350 4.340 0.018 0.000 0.199 226 R C 1.804 177.935 176.300 -0.281 0.000 0.984 226 R CA 0.062 55.905 56.100 -0.429 0.000 1.015 226 R CB -0.101 29.874 30.300 -0.542 0.000 0.930 226 R HN 0.318 nan 8.270 nan 0.000 0.475 227 N N 1.976 120.570 118.700 -0.177 0.000 2.036 227 N HA -0.206 4.545 4.740 0.018 0.000 0.195 227 N C 1.279 176.734 175.510 -0.092 0.000 1.037 227 N CA 2.164 55.150 53.050 -0.107 0.000 0.855 227 N CB -0.389 38.055 38.487 -0.072 0.000 1.033 227 N HN 0.357 nan 8.380 nan 0.000 0.423 228 D N 0.181 120.520 120.400 -0.101 0.000 2.084 228 D HA -0.131 4.519 4.640 0.018 0.000 0.194 228 D C 1.825 178.087 176.300 -0.062 0.000 0.990 228 D CA 1.420 55.383 54.000 -0.062 0.000 0.826 228 D CB -0.434 40.332 40.800 -0.056 0.000 0.971 228 D HN 0.228 nan 8.370 nan 0.000 0.453 229 K N -1.057 119.227 120.400 -0.193 0.000 2.015 229 K HA 0.096 4.427 4.320 0.018 0.000 0.215 229 K C -0.325 176.079 176.600 -0.326 0.000 1.027 229 K CA 0.854 56.925 56.287 -0.360 0.000 0.960 229 K CB 0.069 32.160 32.500 -0.683 0.000 0.798 229 K HN 0.368 nan 8.250 nan 0.000 0.447 230 Y N -2.416 117.597 120.300 -0.478 0.000 2.565 230 Y HA 0.347 4.907 4.550 0.017 0.000 0.330 230 Y C -0.940 174.747 175.900 -0.355 0.000 1.150 230 Y CA -1.125 56.764 58.100 -0.352 0.000 1.055 230 Y CB 0.863 39.112 38.460 -0.351 0.000 1.337 230 Y HN 0.177 nan 8.280 nan 0.000 0.457 231 N N 0.656 119.376 118.700 0.033 0.000 2.210 231 N HA 0.162 4.913 4.740 0.018 0.000 0.203 231 N C -1.074 174.589 175.510 0.254 0.000 1.175 231 N CA 0.018 53.085 53.050 0.028 0.000 0.894 231 N CB 0.511 39.003 38.487 0.008 0.000 1.041 231 N HN 0.754 nan 8.380 nan 0.000 0.506 232 N N -1.014 117.871 118.700 0.309 0.000 3.039 232 N HA 0.189 4.940 4.740 0.018 0.000 0.257 232 N C 0.077 175.770 175.510 0.306 0.000 1.497 232 N CA -0.784 52.443 53.050 0.295 0.000 0.861 232 N CB 0.586 39.161 38.487 0.146 0.000 1.479 232 N HN -0.203 nan 8.380 nan 0.000 0.547 233 I N 0.210 120.843 120.570 0.104 0.000 2.226 233 I HA -0.122 4.058 4.170 0.018 0.000 0.245 233 I C 1.788 177.987 176.117 0.136 0.000 1.100 233 I CA 1.605 62.939 61.300 0.056 0.000 1.374 233 I CB -0.585 37.278 38.000 -0.229 0.000 1.057 233 I HN 0.647 nan 8.210 nan 0.000 0.413 234 S N 0.357 116.105 115.700 0.080 0.000 2.359 234 S HA -0.256 4.225 4.470 0.018 0.000 0.222 234 S C 1.869 176.527 174.600 0.096 0.000 1.038 234 S CA 1.877 60.119 58.200 0.069 0.000 1.051 234 S CB -0.415 62.810 63.200 0.042 0.000 0.944 234 S HN 0.553 nan 8.310 nan 0.000 0.433 235 E N -0.472 119.797 120.200 0.115 0.000 2.130 235 E HA -0.239 4.122 4.350 0.018 0.000 0.196 235 E C 1.894 178.577 176.600 0.139 0.000 0.998 235 E CA 1.572 58.052 56.400 0.134 0.000 0.806 235 E CB -0.305 29.485 29.700 0.149 0.000 0.738 235 E HN 0.749 nan 8.360 nan 0.000 0.459 236 Y N 1.505 121.757 120.300 -0.080 0.000 2.242 236 Y HA -0.106 4.455 4.550 0.020 0.000 0.291 236 Y C 2.163 178.079 175.900 0.028 0.000 1.137 236 Y CA 1.347 59.242 58.100 -0.342 0.000 1.181 236 Y CB 0.026 38.095 38.460 -0.652 0.000 0.989 236 Y HN -0.196 nan 8.280 nan 0.000 0.527 237 R N 0.234 120.767 120.500 0.056 0.000 2.115 237 R HA -0.134 4.217 4.340 0.018 0.000 0.230 237 R C 1.801 178.116 176.300 0.024 0.000 1.111 237 R CA 1.380 57.482 56.100 0.003 0.000 0.976 237 R CB -0.232 30.128 30.300 0.100 0.000 0.870 237 R HN 0.407 nan 8.270 nan 0.000 0.445 238 N N -0.230 118.509 118.700 0.065 0.000 2.216 238 N HA -0.188 4.563 4.740 0.018 0.000 0.183 238 N C 1.256 176.857 175.510 0.152 0.000 1.017 238 N CA 0.923 54.031 53.050 0.096 0.000 0.861 238 N CB -0.379 38.152 38.487 0.073 0.000 0.986 238 N HN 0.309 nan 8.380 nan 0.000 0.428 239 W N 2.066 123.323 121.300 -0.073 0.000 2.358 239 W HA -0.006 4.667 4.660 0.020 0.000 0.303 239 W C 1.792 178.229 176.519 -0.137 0.000 1.208 239 W CA 0.853 58.153 57.345 -0.075 0.000 1.274 239 W CB -0.147 29.283 29.460 -0.049 0.000 1.138 239 W HN -0.118 nan 8.180 nan 0.000 0.515 240 I N -0.170 120.303 120.570 -0.163 0.000 2.142 240 I HA -0.317 3.864 4.170 0.018 0.000 0.240 240 I C 2.263 178.260 176.117 -0.200 0.000 1.078 240 I CA 1.705 62.812 61.300 -0.321 0.000 1.343 240 I CB -1.845 35.938 38.000 -0.362 0.000 1.046 240 I HN 0.078 nan 8.210 nan 0.000 0.405 241 Y N 2.114 122.311 120.300 -0.171 0.000 2.102 241 Y HA -0.281 4.280 4.550 0.018 0.000 0.280 241 Y C 2.836 178.657 175.900 -0.131 0.000 1.178 241 Y CA 1.965 59.994 58.100 -0.118 0.000 1.146 241 Y CB -0.295 38.125 38.460 -0.068 0.000 0.968 241 Y HN 0.048 nan 8.280 nan 0.000 0.504 242 R N -0.684 119.813 120.500 -0.005 0.000 2.237 242 R HA 0.037 4.388 4.340 0.018 0.000 0.219 242 R C 0.964 177.129 176.300 -0.224 0.000 1.080 242 R CA 0.898 56.946 56.100 -0.086 0.000 0.995 242 R CB -0.257 30.029 30.300 -0.025 0.000 0.875 242 R HN 0.584 nan 8.270 nan 0.000 0.462 243 G N 0.694 109.296 108.800 -0.330 0.000 2.186 243 G HA2 -0.210 3.761 3.960 0.018 0.000 0.130 243 G HA3 -0.210 3.761 3.960 0.018 0.000 0.130 243 G C -0.259 174.336 174.900 -0.509 0.000 1.031 243 G CA -0.302 44.589 45.100 -0.349 0.000 0.697 243 G HN 0.280 nan 8.290 nan 0.000 0.494 244 R N -1.067 118.904 120.500 -0.881 0.000 3.332 244 R HA -0.194 4.157 4.340 0.018 0.000 0.263 244 R C 0.665 176.285 176.300 -1.133 0.000 1.053 244 R CA 1.807 56.925 56.100 -1.637 0.000 0.705 244 R CB -1.581 28.092 30.300 -1.045 0.000 1.166 244 R HN 1.046 nan 8.270 nan 0.000 0.427 245 K N 0.000 119.886 120.400 -0.857 0.000 2.780 245 K HA 0.000 4.331 4.320 0.018 0.000 0.191 245 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 245 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543