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 1lh0_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MKPYQRQFIE FALNKQVLKF GEFTLKSGRK SPYFFNAGLF NTGRDLALLG DATA SEQUENCE RFYAEALVDS GIEFDLLFGP AYKGIPIATT TAVALAEHHD KDLPYCFNRK DATA SEQUENCE EXXXXXXXGS LVGSALQGRV MLVDDVITAG TAIRESMEII QAHGATLAGV DATA SEQUENCE LISLDRQERG RGEISAIQEV ERDYGCKVIS IITLKDLIAY LEEKPDMAEH DATA SEQUENCE LAAVRAYREE FGV 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 2001 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.277 176.300 -0.038 0.000 1.140 2001 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 2001 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2002 K N 4.726 125.067 120.400 -0.099 0.000 2.138 2002 K HA 0.423 4.743 4.320 -0.001 0.000 0.251 2002 K C -1.843 174.721 176.600 -0.059 0.000 1.015 2002 K CA -1.404 54.855 56.287 -0.046 0.000 0.917 2002 K CB 0.557 33.075 32.500 0.030 0.000 1.021 2002 K HN 0.421 nan 8.250 nan 0.000 0.485 2003 P HA -0.203 nan 4.420 nan 0.000 0.215 2003 P C 1.344 178.722 177.300 0.130 0.000 1.153 2003 P CA 1.718 64.873 63.100 0.092 0.000 0.853 2003 P CB -0.155 31.615 31.700 0.117 0.000 0.788 2004 Y N 0.584 120.964 120.300 0.133 0.000 2.274 2004 Y HA -0.093 4.456 4.550 -0.001 0.000 0.290 2004 Y C 2.345 178.420 175.900 0.292 0.000 1.145 2004 Y CA 0.994 59.227 58.100 0.221 0.000 1.203 2004 Y CB -1.747 36.820 38.460 0.178 0.000 0.984 2004 Y HN -0.048 nan 8.280 nan 0.000 0.533 2005 Q N 0.267 119.687 119.800 -0.634 0.000 2.123 2005 Q HA -0.135 4.204 4.340 -0.001 0.000 0.199 2005 Q C 2.393 178.345 176.000 -0.080 0.000 0.966 2005 Q CA 1.094 56.638 55.803 -0.431 0.000 0.845 2005 Q CB -0.248 28.160 28.738 -0.551 0.000 0.907 2005 Q HN 0.365 nan 8.270 nan 0.000 0.439 2006 R N 1.419 121.899 120.500 -0.034 0.000 2.081 2006 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 2006 R C 1.790 178.118 176.300 0.046 0.000 1.131 2006 R CA 1.667 57.785 56.100 0.031 0.000 0.960 2006 R CB -0.101 30.268 30.300 0.115 0.000 0.856 2006 R HN 0.423 nan 8.270 nan 0.000 0.436 2007 Q N -0.862 119.032 119.800 0.158 0.000 2.084 2007 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 2007 Q C 1.980 178.139 176.000 0.265 0.000 0.978 2007 Q CA 1.679 57.631 55.803 0.249 0.000 0.844 2007 Q CB -0.294 28.669 28.738 0.375 0.000 0.898 2007 Q HN 0.269 nan 8.270 nan 0.000 0.426 2008 F N 1.517 121.487 119.950 0.033 0.000 2.134 2008 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 2008 F C 1.916 177.662 175.800 -0.090 0.000 1.097 2008 F CA 0.944 58.781 58.000 -0.272 0.000 1.264 2008 F CB -0.084 38.584 39.000 -0.553 0.000 1.001 2008 F HN -0.028 nan 8.300 nan 0.000 0.479 2009 I N 0.701 121.188 120.570 -0.139 0.000 2.127 2009 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 2009 I C 2.304 178.198 176.117 -0.373 0.000 1.075 2009 I CA 1.669 62.773 61.300 -0.327 0.000 1.334 2009 I CB -1.573 36.101 38.000 -0.542 0.000 1.040 2009 I HN 0.274 nan 8.210 nan 0.000 0.405 2010 E N 0.024 120.045 120.200 -0.298 0.000 2.160 2010 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 2010 E C 2.105 178.713 176.600 0.013 0.000 0.991 2010 E CA 1.135 57.458 56.400 -0.128 0.000 0.810 2010 E CB -0.283 29.423 29.700 0.010 0.000 0.742 2010 E HN 0.388 nan 8.360 nan 0.000 0.466 2011 F N 1.639 121.503 119.950 -0.144 0.000 2.084 2011 F HA -0.095 4.431 4.527 -0.001 0.000 0.296 2011 F C 2.177 177.916 175.800 -0.102 0.000 1.111 2011 F CA 1.389 59.342 58.000 -0.078 0.000 1.224 2011 F CB -0.810 38.143 39.000 -0.078 0.000 0.991 2011 F HN -0.070 nan 8.300 nan 0.000 0.471 2012 A N 0.986 123.522 122.820 -0.472 0.000 1.902 2012 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 2012 A C 2.431 179.728 177.584 -0.480 0.000 1.181 2012 A CA 1.848 53.505 52.037 -0.634 0.000 0.623 2012 A CB -1.242 17.430 19.000 -0.547 0.000 0.818 2012 A HN 0.504 nan 8.150 nan 0.000 0.443 2013 L N -0.647 120.405 121.223 -0.285 0.000 2.093 2013 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 2013 L C 2.189 178.985 176.870 -0.123 0.000 1.085 2013 L CA 1.510 56.246 54.840 -0.173 0.000 0.755 2013 L CB -0.684 41.332 42.059 -0.073 0.000 0.904 2013 L HN 0.504 nan 8.230 nan 0.000 0.435 2014 N N -0.228 118.427 118.700 -0.076 0.000 2.364 2014 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 2014 N C 1.125 176.595 175.510 -0.067 0.000 1.022 2014 N CA 0.584 53.625 53.050 -0.016 0.000 0.883 2014 N CB 0.177 38.708 38.487 0.073 0.000 0.965 2014 N HN 0.244 nan 8.380 nan 0.000 0.438 2015 K N 0.647 120.933 120.400 -0.190 0.000 2.372 2015 K HA 0.088 4.407 4.320 -0.001 0.000 0.200 2015 K C -0.054 176.348 176.600 -0.329 0.000 1.022 2015 K CA 0.181 56.306 56.287 -0.270 0.000 1.125 2015 K CB 0.853 33.080 32.500 -0.456 0.000 0.855 2015 K HN 0.065 nan 8.250 nan 0.000 0.524 2016 Q N -0.703 118.934 119.800 -0.272 0.000 2.480 2016 Q HA -0.165 4.174 4.340 -0.001 0.000 0.265 2016 Q C 1.147 176.924 176.000 -0.371 0.000 1.072 2016 Q CA 0.571 56.229 55.803 -0.242 0.000 1.018 2016 Q CB -2.943 25.699 28.738 -0.159 0.000 1.433 2016 Q HN 0.133 nan 8.270 nan 0.000 0.513 2017 V N -0.610 118.951 119.914 -0.589 0.000 2.427 2017 V HA -0.127 3.993 4.120 -0.001 0.000 0.248 2017 V C 1.233 176.909 176.094 -0.696 0.000 1.051 2017 V CA 1.569 63.366 62.300 -0.838 0.000 1.048 2017 V CB -0.169 30.814 31.823 -1.398 0.000 0.666 2017 V HN 0.412 nan 8.190 nan 0.000 0.456 2018 L N 1.987 122.906 121.223 -0.506 0.000 2.278 2018 L HA 0.380 4.719 4.340 -0.001 0.000 0.287 2018 L C -0.099 176.555 176.870 -0.360 0.000 1.072 2018 L CA 0.316 54.931 54.840 -0.374 0.000 0.819 2018 L CB 0.114 42.033 42.059 -0.234 0.000 1.176 2018 L HN -0.019 nan 8.230 nan 0.000 0.435 2019 K N 5.127 125.290 120.400 -0.393 0.000 2.267 2019 K HA 0.511 4.830 4.320 -0.001 0.000 0.246 2019 K C -1.290 175.079 176.600 -0.386 0.000 0.954 2019 K CA -0.328 55.816 56.287 -0.240 0.000 0.824 2019 K CB 1.838 34.328 32.500 -0.016 0.000 1.167 2019 K HN 0.388 nan 8.250 nan 0.000 0.431 2020 F N -0.288 119.721 119.950 0.098 0.000 2.520 2020 F HA 0.647 5.173 4.527 -0.001 0.000 0.322 2020 F C 0.821 176.747 175.800 0.209 0.000 1.103 2020 F CA -0.185 57.864 58.000 0.082 0.000 0.926 2020 F CB 2.507 41.271 39.000 -0.393 0.000 1.154 2020 F HN 0.707 nan 8.300 nan 0.000 0.453 2021 G N 1.604 110.662 108.800 0.430 0.000 2.336 2021 G HA2 0.183 4.142 3.960 -0.001 0.000 0.286 2021 G HA3 0.183 4.142 3.960 -0.001 0.000 0.286 2021 G C -1.751 173.163 174.900 0.024 0.000 1.269 2021 G CA -0.888 44.272 45.100 0.099 0.000 0.873 2021 G HN 0.281 nan 8.290 nan 0.000 0.494 2022 E N 0.822 120.882 120.200 -0.233 0.000 2.026 2022 E HA 0.414 4.763 4.350 -0.001 0.000 0.253 2022 E C -0.977 175.437 176.600 -0.311 0.000 1.056 2022 E CA -0.058 56.249 56.400 -0.154 0.000 0.927 2022 E CB 0.357 29.985 29.700 -0.120 0.000 1.172 2022 E HN 0.231 nan 8.360 nan 0.000 0.445 2023 F N 0.663 120.562 119.950 -0.086 0.000 2.425 2023 F HA 0.238 4.765 4.527 -0.000 0.000 0.331 2023 F C 1.214 176.953 175.800 -0.101 0.000 1.085 2023 F CA -0.773 57.133 58.000 -0.157 0.000 1.028 2023 F CB 1.420 40.284 39.000 -0.226 0.000 1.177 2023 F HN -0.068 nan 8.300 nan 0.000 0.487 2024 T N 1.973 116.579 114.554 0.087 0.000 2.788 2024 T HA 0.593 4.942 4.350 -0.001 0.000 0.296 2024 T C -0.395 174.349 174.700 0.074 0.000 1.009 2024 T CA -0.866 61.269 62.100 0.058 0.000 0.949 2024 T CB 0.366 69.247 68.868 0.021 0.000 0.946 2024 T HN 0.202 nan 8.240 nan 0.000 0.453 2025 L N 3.014 124.281 121.223 0.074 0.000 2.476 2025 L HA 0.403 4.743 4.340 -0.001 0.000 0.255 2025 L C 2.126 179.036 176.870 0.068 0.000 1.218 2025 L CA -0.034 54.862 54.840 0.093 0.000 0.819 2025 L CB 0.156 42.221 42.059 0.009 0.000 1.119 2025 L HN 0.802 nan 8.230 nan 0.000 0.485 2026 K N 0.056 120.502 120.400 0.076 0.000 2.103 2026 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 2026 K C 1.552 178.174 176.600 0.036 0.000 1.048 2026 K CA 1.666 57.989 56.287 0.059 0.000 0.930 2026 K CB 0.062 32.597 32.500 0.057 0.000 0.716 2026 K HN 0.757 nan 8.250 nan 0.000 0.444 2027 S N -1.286 114.422 115.700 0.014 0.000 2.603 2027 S HA 0.124 4.594 4.470 -0.001 0.000 0.220 2027 S C 1.300 175.902 174.600 0.003 0.000 0.967 2027 S CA 0.474 58.676 58.200 0.003 0.000 0.920 2027 S CB 0.237 63.423 63.200 -0.024 0.000 0.773 2027 S HN 0.570 nan 8.310 nan 0.000 0.529 2028 G N 1.423 110.229 108.800 0.011 0.000 2.199 2028 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 2028 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 2028 G C 0.162 175.072 174.900 0.017 0.000 0.982 2028 G CA -0.110 45.005 45.100 0.024 0.000 0.632 2028 G HN 0.604 nan 8.290 nan 0.000 0.529 2029 R N 0.631 121.098 120.500 -0.054 0.000 2.537 2029 R HA 0.353 4.692 4.340 -0.001 0.000 0.280 2029 R C -0.046 176.275 176.300 0.035 0.000 1.058 2029 R CA -0.074 55.955 56.100 -0.119 0.000 1.057 2029 R CB 0.443 30.430 30.300 -0.523 0.000 0.973 2029 R HN -0.029 nan 8.270 nan 0.000 0.438 2030 K N 2.032 122.529 120.400 0.161 0.000 2.250 2030 K HA 0.112 4.431 4.320 -0.001 0.000 0.285 2030 K C -0.208 176.524 176.600 0.219 0.000 1.097 2030 K CA 0.009 56.402 56.287 0.177 0.000 0.913 2030 K CB 1.452 34.067 32.500 0.192 0.000 1.179 2030 K HN 0.401 nan 8.250 nan 0.000 0.462 2031 S N 3.433 119.153 115.700 0.033 0.000 2.509 2031 S HA 0.429 4.899 4.470 -0.001 0.000 0.297 2031 S C -1.673 172.931 174.600 0.008 0.000 1.118 2031 S CA -1.681 56.356 58.200 -0.271 0.000 1.074 2031 S CB 1.072 63.938 63.200 -0.557 0.000 1.038 2031 S HN 0.335 nan 8.310 nan 0.000 0.498 2032 P HA 0.139 nan 4.420 nan 0.000 0.251 2032 P C -0.618 176.925 177.300 0.405 0.000 1.223 2032 P CA 0.381 63.652 63.100 0.284 0.000 0.796 2032 P CB -0.141 31.752 31.700 0.322 0.000 1.068 2033 Y N -1.898 118.402 120.300 -0.000 0.000 2.588 2033 Y HA 0.758 5.307 4.550 -0.001 0.000 0.343 2033 Y C -1.984 173.702 175.900 -0.356 0.000 1.065 2033 Y CA -2.472 55.482 58.100 -0.243 0.000 1.038 2033 Y CB 0.934 39.168 38.460 -0.376 0.000 1.297 2033 Y HN -0.257 nan 8.280 nan 0.000 0.467 2034 F N 3.334 122.763 119.950 -0.869 0.000 2.588 2034 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 2034 F C -2.172 173.303 175.800 -0.542 0.000 1.134 2034 F CA -1.544 55.858 58.000 -0.996 0.000 0.961 2034 F CB 1.617 39.514 39.000 -1.839 0.000 1.239 2034 F HN 0.602 nan 8.300 nan 0.000 0.448 2035 F N 6.675 126.128 119.950 -0.828 0.000 2.334 2035 F HA 0.406 4.933 4.527 -0.001 0.000 0.367 2035 F C -0.388 175.072 175.800 -0.566 0.000 1.115 2035 F CA -0.444 57.243 58.000 -0.522 0.000 1.116 2035 F CB 0.287 39.070 39.000 -0.362 0.000 1.230 2035 F HN 0.419 nan 8.300 nan 0.000 0.484 2036 N N 4.796 123.179 118.700 -0.530 0.000 2.589 2036 N HA 0.273 5.012 4.740 -0.001 0.000 0.232 2036 N C 0.586 175.838 175.510 -0.431 0.000 1.015 2036 N CA 0.145 53.014 53.050 -0.302 0.000 0.931 2036 N CB 1.364 39.806 38.487 -0.075 0.000 1.150 2036 N HN 0.708 nan 8.380 nan 0.000 0.512 2037 A N 2.380 125.076 122.820 -0.206 0.000 2.125 2037 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 2037 A C 1.848 179.434 177.584 0.003 0.000 1.156 2037 A CA 1.341 53.372 52.037 -0.011 0.000 0.671 2037 A CB -0.570 18.617 19.000 0.312 0.000 0.794 2037 A HN 0.626 nan 8.150 nan 0.000 0.459 2038 G N -0.518 108.246 108.800 -0.059 0.000 2.559 2038 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.216 2038 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.216 2038 G C 1.229 176.071 174.900 -0.096 0.000 1.126 2038 G CA 0.638 45.716 45.100 -0.036 0.000 0.778 2038 G HN 0.483 nan 8.290 nan 0.000 0.543 2039 L N -0.243 120.829 121.223 -0.252 0.000 2.599 2039 L HA 0.269 4.608 4.340 -0.001 0.000 0.230 2039 L C 0.277 176.946 176.870 -0.336 0.000 1.141 2039 L CA -0.332 54.319 54.840 -0.315 0.000 0.877 2039 L CB 0.015 41.821 42.059 -0.422 0.000 1.009 2039 L HN 0.038 nan 8.230 nan 0.000 0.447 2040 F N 0.906 120.757 119.950 -0.165 0.000 2.652 2040 F HA 0.050 4.577 4.527 -0.001 0.000 0.352 2040 F C 1.380 177.158 175.800 -0.037 0.000 1.259 2040 F CA -0.536 57.392 58.000 -0.121 0.000 1.249 2040 F CB -0.619 38.327 39.000 -0.091 0.000 1.628 2040 F HN 0.185 nan 8.300 nan 0.000 0.654 2041 N N -0.934 117.814 118.700 0.080 0.000 2.336 2041 N HA 0.006 4.745 4.740 -0.001 0.000 0.189 2041 N C 0.291 175.840 175.510 0.064 0.000 1.113 2041 N CA 0.146 53.226 53.050 0.050 0.000 0.858 2041 N CB 0.252 38.735 38.487 -0.005 0.000 0.970 2041 N HN 0.328 nan 8.380 nan 0.000 0.471 2042 T N -5.466 109.149 114.554 0.101 0.000 2.930 2042 T HA 0.536 4.885 4.350 -0.001 0.000 0.290 2042 T C 1.305 176.064 174.700 0.099 0.000 1.052 2042 T CA -0.537 61.614 62.100 0.085 0.000 1.017 2042 T CB 1.348 70.265 68.868 0.081 0.000 1.137 2042 T HN -0.002 nan 8.240 nan 0.000 0.511 2043 G N 0.433 109.276 108.800 0.071 0.000 2.469 2043 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 2043 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 2043 G C 1.451 176.398 174.900 0.077 0.000 1.136 2043 G CA 0.971 46.110 45.100 0.064 0.000 0.759 2043 G HN 0.878 nan 8.290 nan 0.000 0.562 2044 R N 0.404 120.954 120.500 0.083 0.000 2.092 2044 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 2044 R C 1.949 178.326 176.300 0.128 0.000 1.119 2044 R CA 1.668 57.816 56.100 0.079 0.000 0.970 2044 R CB -0.299 30.043 30.300 0.070 0.000 0.864 2044 R HN 0.241 nan 8.270 nan 0.000 0.440 2045 D N 0.940 121.477 120.400 0.228 0.000 2.097 2045 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 2045 D C 2.104 178.600 176.300 0.326 0.000 0.989 2045 D CA 1.158 55.422 54.000 0.439 0.000 0.827 2045 D CB -0.313 40.776 40.800 0.483 0.000 0.966 2045 D HN 0.272 nan 8.370 nan 0.000 0.456 2046 L N 0.927 122.270 121.223 0.199 0.000 2.042 2046 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 2046 L C 2.632 179.562 176.870 0.101 0.000 1.076 2046 L CA 1.231 56.145 54.840 0.124 0.000 0.749 2046 L CB -0.507 41.601 42.059 0.082 0.000 0.893 2046 L HN -0.023 nan 8.230 nan 0.000 0.432 2047 A N 0.130 123.003 122.820 0.088 0.000 1.851 2047 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 2047 A C 2.219 179.842 177.584 0.064 0.000 1.195 2047 A CA 2.014 54.093 52.037 0.070 0.000 0.622 2047 A CB -0.905 18.124 19.000 0.049 0.000 0.831 2047 A HN 0.316 nan 8.150 nan 0.000 0.444 2048 L N -0.819 120.420 121.223 0.026 0.000 2.042 2048 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 2048 L C 2.283 179.285 176.870 0.220 0.000 1.076 2048 L CA 2.073 56.895 54.840 -0.029 0.000 0.749 2048 L CB -0.651 41.224 42.059 -0.308 0.000 0.893 2048 L HN 0.392 nan 8.230 nan 0.000 0.432 2049 L N -0.228 121.174 121.223 0.297 0.000 2.012 2049 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 2049 L C 2.354 179.460 176.870 0.393 0.000 1.073 2049 L CA 2.203 57.276 54.840 0.388 0.000 0.748 2049 L CB -1.414 40.687 42.059 0.070 0.000 0.891 2049 L HN 0.314 nan 8.230 nan 0.000 0.431 2050 G N -1.113 107.813 108.800 0.209 0.000 2.422 2050 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 2050 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 2050 G C 1.749 176.781 174.900 0.221 0.000 1.146 2050 G CA 0.776 45.978 45.100 0.170 0.000 0.769 2050 G HN 0.396 nan 8.290 nan 0.000 0.547 2051 R N -0.852 119.745 120.500 0.162 0.000 2.081 2051 R HA 0.006 4.346 4.340 -0.001 0.000 0.235 2051 R C 2.321 178.646 176.300 0.042 0.000 1.131 2051 R CA 1.121 57.256 56.100 0.057 0.000 0.960 2051 R CB -0.440 29.766 30.300 -0.157 0.000 0.856 2051 R HN 0.383 nan 8.270 nan 0.000 0.436 2052 F N -0.569 119.439 119.950 0.097 0.000 2.102 2052 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 2052 F C 2.002 177.776 175.800 -0.043 0.000 1.105 2052 F CA 1.370 59.386 58.000 0.027 0.000 1.239 2052 F CB -0.540 38.501 39.000 0.067 0.000 0.991 2052 F HN -0.028 nan 8.300 nan 0.000 0.474 2053 Y N -0.316 120.062 120.300 0.130 0.000 2.145 2053 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 2053 Y C 2.516 178.398 175.900 -0.031 0.000 1.145 2053 Y CA 1.315 59.426 58.100 0.017 0.000 1.148 2053 Y CB -1.135 37.333 38.460 0.013 0.000 0.981 2053 Y HN 0.017 nan 8.280 nan 0.000 0.507 2054 A N -0.047 122.863 122.820 0.149 0.000 1.908 2054 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 2054 A C 2.171 179.624 177.584 -0.218 0.000 1.181 2054 A CA 1.819 53.844 52.037 -0.019 0.000 0.627 2054 A CB -0.506 18.532 19.000 0.064 0.000 0.818 2054 A HN 0.356 nan 8.150 nan 0.000 0.445 2055 E N -0.112 120.014 120.200 -0.123 0.000 2.058 2055 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 2055 E C 2.401 178.896 176.600 -0.176 0.000 0.997 2055 E CA 1.337 57.644 56.400 -0.156 0.000 0.801 2055 E CB -0.602 29.014 29.700 -0.139 0.000 0.746 2055 E HN 0.567 nan 8.360 nan 0.000 0.450 2056 A N 0.994 123.721 122.820 -0.156 0.000 1.902 2056 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 2056 A C 2.225 179.746 177.584 -0.106 0.000 1.181 2056 A CA 1.099 53.043 52.037 -0.156 0.000 0.623 2056 A CB -0.510 18.383 19.000 -0.179 0.000 0.818 2056 A HN 0.160 nan 8.150 nan 0.000 0.443 2057 L N -0.355 120.818 121.223 -0.083 0.000 1.994 2057 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 2057 L C 2.636 179.520 176.870 0.024 0.000 1.071 2057 L CA 1.621 56.447 54.840 -0.024 0.000 0.745 2057 L CB -0.867 41.196 42.059 0.007 0.000 0.892 2057 L HN 0.216 nan 8.230 nan 0.000 0.431 2058 V N -0.485 119.389 119.914 -0.067 0.000 2.427 2058 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 2058 V C 2.225 178.298 176.094 -0.035 0.000 1.051 2058 V CA 1.816 64.079 62.300 -0.062 0.000 1.048 2058 V CB -0.609 31.106 31.823 -0.181 0.000 0.666 2058 V HN 0.485 nan 8.190 nan 0.000 0.456 2059 D N 0.383 120.744 120.400 -0.064 0.000 2.178 2059 D HA -0.163 4.476 4.640 -0.001 0.000 0.202 2059 D C 2.271 178.555 176.300 -0.026 0.000 0.974 2059 D CA 1.331 55.299 54.000 -0.054 0.000 0.841 2059 D CB -0.058 40.682 40.800 -0.099 0.000 0.953 2059 D HN 0.520 nan 8.370 nan 0.000 0.478 2060 S N -1.024 114.666 115.700 -0.017 0.000 2.402 2060 S HA 0.018 4.488 4.470 -0.001 0.000 0.229 2060 S C 2.116 176.733 174.600 0.027 0.000 1.021 2060 S CA 1.235 59.437 58.200 0.004 0.000 0.974 2060 S CB -0.643 62.559 63.200 0.004 0.000 0.800 2060 S HN 0.546 nan 8.310 nan 0.000 0.484 2061 G N 0.988 109.813 108.800 0.042 0.000 2.184 2061 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.264 2061 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.264 2061 G C 0.110 175.053 174.900 0.072 0.000 0.975 2061 G CA 0.332 45.458 45.100 0.045 0.000 0.642 2061 G HN 0.642 nan 8.290 nan 0.000 0.536 2062 I N 1.512 122.148 120.570 0.111 0.000 2.618 2062 I HA 0.159 4.329 4.170 -0.001 0.000 0.284 2062 I C 0.769 177.030 176.117 0.239 0.000 1.146 2062 I CA 0.204 61.593 61.300 0.148 0.000 1.425 2062 I CB 0.528 38.610 38.000 0.138 0.000 1.383 2062 I HN 0.169 nan 8.210 nan 0.000 0.562 2063 E N 6.817 127.112 120.200 0.158 0.000 2.229 2063 E HA 0.425 4.775 4.350 -0.001 0.000 0.283 2063 E C -1.087 175.638 176.600 0.209 0.000 1.030 2063 E CA -0.272 56.184 56.400 0.093 0.000 0.836 2063 E CB 0.986 30.701 29.700 0.025 0.000 1.068 2063 E HN 0.393 nan 8.360 nan 0.000 0.401 2064 F N -0.296 119.662 119.950 0.013 0.000 2.626 2064 F HA 0.448 4.975 4.527 -0.001 0.000 0.311 2064 F C -0.169 175.643 175.800 0.020 0.000 1.088 2064 F CA -1.147 56.864 58.000 0.018 0.000 0.949 2064 F CB 1.178 40.194 39.000 0.026 0.000 1.322 2064 F HN 0.132 nan 8.300 nan 0.000 0.461 2065 D N 1.286 121.773 120.400 0.144 0.000 2.433 2065 D HA 0.273 4.912 4.640 -0.001 0.000 0.211 2065 D C -0.537 175.842 176.300 0.133 0.000 1.114 2065 D CA 0.578 54.608 54.000 0.050 0.000 0.837 2065 D CB 1.826 42.648 40.800 0.036 0.000 0.984 2065 D HN 0.547 nan 8.370 nan 0.000 0.505 2066 L N 0.200 121.590 121.223 0.279 0.000 2.591 2066 L HA 0.336 4.676 4.340 -0.001 0.000 0.257 2066 L C -2.082 174.970 176.870 0.303 0.000 0.935 2066 L CA -0.665 54.327 54.840 0.254 0.000 0.873 2066 L CB 2.131 44.279 42.059 0.147 0.000 1.397 2066 L HN -0.264 nan 8.230 nan 0.000 0.414 2067 L N 4.085 125.470 121.223 0.270 0.000 2.282 2067 L HA 0.501 4.841 4.340 -0.001 0.000 0.288 2067 L C -1.100 175.889 176.870 0.198 0.000 1.033 2067 L CA -0.311 54.643 54.840 0.190 0.000 0.807 2067 L CB 1.453 43.624 42.059 0.186 0.000 1.209 2067 L HN 0.516 nan 8.230 nan 0.000 0.423 2068 F N 2.262 122.217 119.950 0.009 0.000 2.495 2068 F HA 0.757 5.283 4.527 -0.001 0.000 0.327 2068 F C 0.201 176.002 175.800 0.000 0.000 1.103 2068 F CA -0.620 57.373 58.000 -0.010 0.000 0.949 2068 F CB 1.852 40.825 39.000 -0.046 0.000 1.142 2068 F HN 0.320 nan 8.300 nan 0.000 0.457 2069 G N 6.406 114.684 108.800 -0.870 0.000 2.574 2069 G HA2 0.513 4.472 3.960 -0.001 0.000 0.306 2069 G HA3 0.513 4.472 3.960 -0.001 0.000 0.306 2069 G C -3.218 171.187 174.900 -0.825 0.000 1.334 2069 G CA -1.742 43.000 45.100 -0.596 0.000 0.954 2069 G HN 0.428 nan 8.290 nan 0.000 0.500 2070 P HA 0.316 nan 4.420 nan 0.000 0.275 2070 P C 0.259 177.451 177.300 -0.181 0.000 1.227 2070 P CA -0.056 62.913 63.100 -0.217 0.000 0.781 2070 P CB 1.530 33.271 31.700 0.068 0.000 0.906 2071 A N 3.232 125.942 122.820 -0.183 0.000 2.462 2071 A HA 0.130 4.450 4.320 -0.001 0.000 0.243 2071 A C 0.254 177.757 177.584 -0.136 0.000 1.076 2071 A CA 0.185 52.045 52.037 -0.295 0.000 0.773 2071 A CB -0.397 18.273 19.000 -0.550 0.000 1.010 2071 A HN 0.583 nan 8.150 nan 0.000 0.493 2072 Y N 0.769 121.052 120.300 -0.028 0.000 2.500 2072 Y HA 0.031 4.581 4.550 -0.001 0.000 0.284 2072 Y C 2.106 177.948 175.900 -0.097 0.000 1.118 2072 Y CA 0.742 58.802 58.100 -0.066 0.000 1.241 2072 Y CB 0.119 38.555 38.460 -0.040 0.000 1.171 2072 Y HN 0.582 nan 8.280 nan 0.000 0.540 2073 K N 0.129 120.593 120.400 0.106 0.000 2.113 2073 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 2073 K C 2.162 178.740 176.600 -0.037 0.000 1.047 2073 K CA 1.335 57.646 56.287 0.040 0.000 0.928 2073 K CB -1.091 31.444 32.500 0.058 0.000 0.716 2073 K HN 0.453 nan 8.250 nan 0.000 0.446 2074 G N 1.008 109.760 108.800 -0.080 0.000 2.509 2074 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.218 2074 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.218 2074 G C 1.625 176.386 174.900 -0.230 0.000 1.124 2074 G CA 0.169 45.178 45.100 -0.152 0.000 0.776 2074 G HN 0.193 nan 8.290 nan 0.000 0.547 2075 I N 1.596 121.995 120.570 -0.286 0.000 2.133 2075 I HA -0.089 4.081 4.170 -0.001 0.000 0.238 2075 I C 0.201 176.135 176.117 -0.305 0.000 1.074 2075 I CA 1.074 62.085 61.300 -0.482 0.000 1.342 2075 I CB -0.924 36.667 38.000 -0.680 0.000 1.053 2075 I HN 0.105 nan 8.210 nan 0.000 0.404 2076 P HA -0.122 nan 4.420 nan 0.000 0.219 2076 P C 1.937 179.159 177.300 -0.130 0.000 1.150 2076 P CA 1.615 64.641 63.100 -0.124 0.000 0.814 2076 P CB -0.016 31.645 31.700 -0.065 0.000 0.787 2077 I N 0.384 120.852 120.570 -0.170 0.000 2.179 2077 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 2077 I C 2.620 178.568 176.117 -0.281 0.000 1.088 2077 I CA 1.652 62.777 61.300 -0.291 0.000 1.357 2077 I CB -0.833 36.953 38.000 -0.357 0.000 1.051 2077 I HN -0.081 nan 8.210 nan 0.000 0.409 2078 A N 0.119 122.833 122.820 -0.178 0.000 1.969 2078 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 2078 A C 2.355 179.948 177.584 0.016 0.000 1.169 2078 A CA 2.223 54.227 52.037 -0.056 0.000 0.635 2078 A CB -0.957 18.054 19.000 0.020 0.000 0.810 2078 A HN 0.387 nan 8.150 nan 0.000 0.445 2079 T N -1.052 113.497 114.554 -0.007 0.000 2.708 2079 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 2079 T C 2.105 176.739 174.700 -0.110 0.000 1.037 2079 T CA 1.975 64.025 62.100 -0.084 0.000 1.146 2079 T CB -0.500 68.332 68.868 -0.060 0.000 0.865 2079 T HN 0.551 nan 8.240 nan 0.000 0.435 2080 T N 0.908 115.412 114.554 -0.083 0.000 2.904 2080 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 2080 T C 2.090 176.776 174.700 -0.023 0.000 1.059 2080 T CA 1.579 63.651 62.100 -0.047 0.000 1.137 2080 T CB -0.653 68.199 68.868 -0.026 0.000 0.879 2080 T HN 0.372 nan 8.240 nan 0.000 0.467 2081 T N 1.548 116.068 114.554 -0.057 0.000 2.777 2081 T HA 0.064 4.414 4.350 -0.001 0.000 0.266 2081 T C 2.255 176.978 174.700 0.038 0.000 1.040 2081 T CA 1.185 63.286 62.100 0.002 0.000 1.141 2081 T CB -0.620 68.219 68.868 -0.048 0.000 0.868 2081 T HN 0.466 nan 8.240 nan 0.000 0.444 2082 A N 0.934 123.756 122.820 0.003 0.000 1.902 2082 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 2082 A C 2.569 180.139 177.584 -0.024 0.000 1.181 2082 A CA 1.302 53.340 52.037 0.001 0.000 0.623 2082 A CB -0.977 17.974 19.000 -0.081 0.000 0.818 2082 A HN 0.357 nan 8.150 nan 0.000 0.443 2083 V N -0.269 119.613 119.914 -0.053 0.000 2.358 2083 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 2083 V C 3.049 179.129 176.094 -0.023 0.000 1.047 2083 V CA 1.840 64.106 62.300 -0.056 0.000 1.035 2083 V CB -1.150 30.637 31.823 -0.059 0.000 0.658 2083 V HN 0.615 nan 8.190 nan 0.000 0.452 2084 A N -0.258 122.601 122.820 0.066 0.000 1.902 2084 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 2084 A C 2.222 179.947 177.584 0.235 0.000 1.181 2084 A CA 1.759 53.921 52.037 0.208 0.000 0.623 2084 A CB -0.561 18.606 19.000 0.278 0.000 0.818 2084 A HN 0.489 nan 8.150 nan 0.000 0.443 2085 L N -0.878 120.462 121.223 0.194 0.000 2.042 2085 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 2085 L C 3.096 180.046 176.870 0.135 0.000 1.076 2085 L CA 1.250 56.219 54.840 0.215 0.000 0.749 2085 L CB -0.494 41.648 42.059 0.139 0.000 0.893 2085 L HN 0.468 nan 8.230 nan 0.000 0.432 2086 A N -0.733 122.104 122.820 0.029 0.000 1.897 2086 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 2086 A C 2.205 179.724 177.584 -0.108 0.000 1.181 2086 A CA 1.140 53.159 52.037 -0.030 0.000 0.620 2086 A CB -0.253 18.718 19.000 -0.049 0.000 0.821 2086 A HN 0.330 nan 8.150 nan 0.000 0.443 2087 E N -0.416 119.643 120.200 -0.234 0.000 2.107 2087 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 2087 E C 1.310 177.568 176.600 -0.570 0.000 0.982 2087 E CA 1.121 57.242 56.400 -0.463 0.000 0.809 2087 E CB -0.238 29.021 29.700 -0.735 0.000 0.756 2087 E HN 0.784 nan 8.360 nan 0.000 0.459 2088 H N -1.590 117.422 119.070 -0.098 0.000 2.874 2088 H HA 0.203 4.759 4.556 -0.001 0.000 0.264 2088 H C 0.885 175.869 175.328 -0.572 0.000 1.007 2088 H CA 0.325 56.188 56.048 -0.310 0.000 1.207 2088 H CB 0.633 30.170 29.762 -0.375 0.000 1.487 2088 H HN 0.246 nan 8.280 nan 0.000 0.505 2089 H N -0.069 119.031 119.070 0.049 0.000 3.078 2089 H HA 0.062 4.617 4.556 -0.001 0.000 0.263 2089 H C -0.093 175.236 175.328 0.001 0.000 1.177 2089 H CA 0.057 56.123 56.048 0.030 0.000 1.128 2089 H CB 1.329 31.117 29.762 0.042 0.000 1.623 2089 H HN 0.150 nan 8.280 nan 0.000 0.592 2090 D N 1.928 122.353 120.400 0.042 0.000 2.708 2090 D HA -0.178 4.462 4.640 -0.001 0.000 0.236 2090 D C -0.609 175.707 176.300 0.027 0.000 1.146 2090 D CA 0.765 54.773 54.000 0.013 0.000 0.662 2090 D CB -1.076 39.724 40.800 0.000 0.000 1.059 2090 D HN 0.391 nan 8.370 nan 0.000 0.428 2091 K N 0.868 121.296 120.400 0.047 0.000 2.502 2091 K HA 0.303 4.623 4.320 -0.001 0.000 0.254 2091 K C -1.010 175.602 176.600 0.020 0.000 0.947 2091 K CA -0.920 55.383 56.287 0.025 0.000 0.834 2091 K CB 1.430 33.951 32.500 0.036 0.000 1.112 2091 K HN -0.020 nan 8.250 nan 0.000 0.427 2092 D N 4.398 124.799 120.400 0.001 0.000 2.467 2092 D HA 0.158 4.798 4.640 -0.001 0.000 0.220 2092 D C -0.718 175.591 176.300 0.015 0.000 1.103 2092 D CA -0.376 53.627 54.000 0.005 0.000 0.886 2092 D CB 0.527 41.324 40.800 -0.005 0.000 1.025 2092 D HN 0.226 nan 8.370 nan 0.000 0.514 2093 L N 4.991 126.242 121.223 0.047 0.000 2.309 2093 L HA 0.487 4.827 4.340 -0.001 0.000 0.282 2093 L C -1.840 175.103 176.870 0.123 0.000 1.036 2093 L CA -1.668 53.223 54.840 0.085 0.000 0.806 2093 L CB 1.353 43.512 42.059 0.167 0.000 1.220 2093 L HN 0.275 nan 8.230 nan 0.000 0.429 2094 P HA 0.214 nan 4.420 nan 0.000 0.275 2094 P C -1.248 176.206 177.300 0.257 0.000 1.228 2094 P CA -0.018 63.180 63.100 0.165 0.000 0.786 2094 P CB 0.734 32.498 31.700 0.107 0.000 0.927 2095 Y N 1.303 121.642 120.300 0.064 0.000 2.602 2095 Y HA 0.732 5.282 4.550 -0.001 0.000 0.342 2095 Y C -1.269 174.667 175.900 0.060 0.000 1.029 2095 Y CA -1.962 56.185 58.100 0.079 0.000 1.080 2095 Y CB 1.002 39.510 38.460 0.079 0.000 1.284 2095 Y HN 0.715 nan 8.280 nan 0.000 0.485 2096 C N 4.113 123.215 119.300 -0.330 0.000 3.239 2096 C HA 0.865 5.325 4.460 -0.001 0.000 0.329 2096 C C -1.868 172.919 174.990 -0.339 0.000 1.252 2096 C CA -0.865 57.884 59.018 -0.449 0.000 1.323 2096 C CB 0.299 27.967 27.740 -0.120 0.000 1.663 2096 C HN 1.109 nan 8.230 nan 0.000 0.487 2097 F N 3.848 123.519 119.950 -0.464 0.000 2.668 2097 F HA 0.708 5.234 4.527 -0.001 0.000 0.309 2097 F C -0.835 174.805 175.800 -0.265 0.000 1.117 2097 F CA -0.748 56.925 58.000 -0.545 0.000 0.951 2097 F CB 0.908 39.617 39.000 -0.485 0.000 1.323 2097 F HN 0.736 nan 8.300 nan 0.000 0.451 2098 N N 0.977 119.694 118.700 0.029 0.000 2.483 2098 N HA 0.507 5.246 4.740 -0.001 0.000 0.285 2098 N C -1.371 174.173 175.510 0.055 0.000 1.210 2098 N CA -0.874 52.213 53.050 0.062 0.000 0.931 2098 N CB 1.710 40.307 38.487 0.184 0.000 1.220 2098 N HN 0.820 nan 8.380 nan 0.000 0.542 2099 R N 0.076 120.575 120.500 -0.001 0.000 2.312 2099 R HA 0.142 4.482 4.340 -0.001 0.000 0.311 2099 R C 0.636 176.884 176.300 -0.086 0.000 1.004 2099 R CA -0.690 55.381 56.100 -0.048 0.000 0.902 2099 R CB 1.408 31.701 30.300 -0.012 0.000 1.073 2099 R HN 0.580 nan 8.270 nan 0.000 0.457 2100 K N 2.695 122.969 120.400 -0.211 0.000 2.280 2100 K HA -0.158 4.162 4.320 -0.001 0.000 0.202 2100 K C 0.113 176.702 176.600 -0.017 0.000 1.047 2100 K CA 1.072 57.271 56.287 -0.146 0.000 0.942 2100 K CB -0.267 32.095 32.500 -0.230 0.000 0.739 2100 K HN 0.744 nan 8.250 nan 0.000 0.457 2110 S N -0.579 115.143 115.700 0.036 0.000 2.465 2110 S HA 0.621 5.091 4.470 -0.001 0.000 0.279 2110 S C -0.393 174.180 174.600 -0.046 0.000 1.201 2110 S CA -0.420 57.781 58.200 0.002 0.000 1.053 2110 S CB 0.010 63.205 63.200 -0.009 0.000 0.953 2110 S HN 0.476 nan 8.310 nan 0.000 0.488 2111 L N 5.025 126.191 121.223 -0.095 0.000 2.322 2111 L HA 0.676 5.016 4.340 -0.001 0.000 0.269 2111 L C -0.433 176.229 176.870 -0.347 0.000 1.012 2111 L CA -0.528 54.181 54.840 -0.219 0.000 0.815 2111 L CB 1.882 43.803 42.059 -0.230 0.000 1.295 2111 L HN 0.406 nan 8.230 nan 0.000 0.438 2112 V N 0.858 120.377 119.914 -0.659 0.000 2.604 2112 V HA 0.952 5.072 4.120 -0.001 0.000 0.305 2112 V C 0.402 176.002 176.094 -0.823 0.000 1.043 2112 V CA 0.253 62.071 62.300 -0.805 0.000 0.888 2112 V CB 0.977 31.980 31.823 -1.367 0.000 0.995 2112 V HN 1.013 nan 8.190 nan 0.000 0.429 2113 G N 3.901 112.418 108.800 -0.471 0.000 2.418 2113 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.206 2113 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.206 2113 G C -0.050 174.741 174.900 -0.181 0.000 1.202 2113 G CA -0.183 44.700 45.100 -0.362 0.000 1.061 2113 G HN 0.814 nan 8.290 nan 0.000 0.563 2114 S N 0.181 115.812 115.700 -0.115 0.000 2.608 2114 S HA 0.597 5.066 4.470 -0.001 0.000 0.261 2114 S C 1.024 175.577 174.600 -0.079 0.000 1.314 2114 S CA 0.401 58.577 58.200 -0.041 0.000 0.992 2114 S CB 0.958 64.174 63.200 0.028 0.000 0.935 2114 S HN 1.898 nan 8.310 nan 0.000 0.564 2115 A N 0.961 123.755 122.820 -0.043 0.000 2.477 2115 A HA 0.344 4.664 4.320 -0.001 0.000 0.246 2115 A C -0.200 177.347 177.584 -0.062 0.000 1.078 2115 A CA -0.329 51.679 52.037 -0.049 0.000 0.770 2115 A CB -0.237 18.756 19.000 -0.012 0.000 1.011 2115 A HN 0.608 nan 8.150 nan 0.000 0.494 2116 L N 3.392 124.540 121.223 -0.124 0.000 2.385 2116 L HA 0.334 4.673 4.340 -0.001 0.000 0.285 2116 L C 0.356 177.195 176.870 -0.051 0.000 1.125 2116 L CA 0.789 55.543 54.840 -0.143 0.000 0.890 2116 L CB -0.657 41.173 42.059 -0.381 0.000 1.251 2116 L HN 0.836 nan 8.230 nan 0.000 0.445 2117 Q N 3.450 123.240 119.800 -0.017 0.000 2.565 2117 Q HA 0.834 5.174 4.340 -0.001 0.000 0.294 2117 Q C -0.025 175.983 176.000 0.014 0.000 1.005 2117 Q CA -0.622 55.184 55.803 0.006 0.000 0.771 2117 Q CB 1.444 30.189 28.738 0.013 0.000 1.486 2117 Q HN 0.747 nan 8.270 nan 0.000 0.422 2118 G N 0.898 109.708 108.800 0.016 0.000 2.632 2118 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.224 2118 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.224 2118 G C -1.078 173.842 174.900 0.033 0.000 1.341 2118 G CA -0.377 44.738 45.100 0.026 0.000 0.880 2118 G HN 0.688 nan 8.290 nan 0.000 0.566 2119 R N -0.244 120.289 120.500 0.055 0.000 2.220 2119 R HA 0.448 4.787 4.340 -0.001 0.000 0.340 2119 R C 0.216 176.589 176.300 0.121 0.000 1.076 2119 R CA -0.480 55.665 56.100 0.075 0.000 0.920 2119 R CB 0.998 31.350 30.300 0.086 0.000 1.062 2119 R HN 0.423 nan 8.270 nan 0.000 0.469 2120 V N 4.650 124.606 119.914 0.070 0.000 2.530 2120 V HA 0.121 4.241 4.120 -0.001 0.000 0.282 2120 V C 0.227 176.352 176.094 0.051 0.000 1.048 2120 V CA -0.355 61.987 62.300 0.070 0.000 0.997 2120 V CB 1.148 32.960 31.823 -0.018 0.000 0.987 2120 V HN 0.624 nan 8.190 nan 0.000 0.477 2121 M N 6.827 126.440 119.600 0.022 0.000 2.066 2121 M HA 0.475 4.954 4.480 -0.001 0.000 0.340 2121 M C -1.121 175.141 176.300 -0.063 0.000 1.053 2121 M CA -0.275 54.921 55.300 -0.173 0.000 0.983 2121 M CB 0.946 33.090 32.600 -0.761 0.000 1.520 2121 M HN 0.628 nan 8.290 nan 0.000 0.428 2122 L N 7.232 128.452 121.223 -0.005 0.000 2.292 2122 L HA 0.800 5.140 4.340 -0.001 0.000 0.284 2122 L C -1.096 175.797 176.870 0.038 0.000 1.065 2122 L CA -0.776 54.123 54.840 0.098 0.000 0.806 2122 L CB 0.865 43.006 42.059 0.136 0.000 1.175 2122 L HN 0.696 nan 8.230 nan 0.000 0.431 2123 V N 1.377 121.312 119.914 0.035 0.000 2.555 2123 V HA 0.733 4.852 4.120 -0.001 0.000 0.302 2123 V C -0.897 175.220 176.094 0.037 0.000 1.038 2123 V CA -0.498 61.835 62.300 0.055 0.000 0.887 2123 V CB 1.617 33.446 31.823 0.009 0.000 0.991 2123 V HN 0.812 nan 8.190 nan 0.000 0.434 2124 D N 1.340 121.810 120.400 0.117 0.000 2.664 2124 D HA 0.357 4.996 4.640 -0.001 0.000 0.292 2124 D C 0.137 176.537 176.300 0.167 0.000 1.214 2124 D CA 0.204 54.252 54.000 0.080 0.000 0.932 2124 D CB 2.527 43.361 40.800 0.056 0.000 1.420 2124 D HN 0.685 nan 8.370 nan 0.000 0.471 2125 D N -0.632 119.844 120.400 0.128 0.000 2.110 2125 D HA 0.028 4.668 4.640 -0.001 0.000 0.202 2125 D C 1.059 177.401 176.300 0.071 0.000 0.975 2125 D CA 1.159 55.273 54.000 0.191 0.000 0.839 2125 D CB -0.245 40.667 40.800 0.187 0.000 0.996 2125 D HN 0.221 nan 8.370 nan 0.000 0.464 2126 V N -2.984 116.922 119.914 -0.012 0.000 3.181 2126 V HA 0.598 4.717 4.120 -0.001 0.000 0.308 2126 V C -1.241 174.812 176.094 -0.069 0.000 1.214 2126 V CA -1.358 60.880 62.300 -0.103 0.000 1.053 2126 V CB 2.537 34.245 31.823 -0.192 0.000 1.069 2126 V HN 0.186 nan 8.190 nan 0.000 0.441 2127 I N 1.328 121.853 120.570 -0.075 0.000 2.447 2127 I HA 0.613 4.783 4.170 -0.001 0.000 0.287 2127 I C 0.387 176.480 176.117 -0.039 0.000 1.023 2127 I CA 0.035 61.312 61.300 -0.037 0.000 1.083 2127 I CB 2.184 40.175 38.000 -0.015 0.000 1.245 2127 I HN 0.946 nan 8.210 nan 0.000 0.434 2128 T N 5.336 119.872 114.554 -0.030 0.000 3.391 2128 T HA 0.264 4.614 4.350 -0.001 0.000 0.233 2128 T C 1.153 175.859 174.700 0.010 0.000 0.960 2128 T CA 0.855 62.942 62.100 -0.021 0.000 1.342 2128 T CB 0.184 69.019 68.868 -0.056 0.000 1.124 2128 T HN 0.646 nan 8.240 nan 0.000 0.396 2129 A N -0.086 122.739 122.820 0.009 0.000 2.288 2129 A HA 0.603 4.922 4.320 -0.001 0.000 0.216 2129 A C 1.677 179.284 177.584 0.040 0.000 1.199 2129 A CA 0.895 52.949 52.037 0.028 0.000 0.891 2129 A CB -0.220 18.793 19.000 0.022 0.000 0.923 2129 A HN 0.975 nan 8.150 nan 0.000 0.500 2130 G N -1.127 107.696 108.800 0.037 0.000 2.141 2130 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.231 2130 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.231 2130 G C 0.870 175.810 174.900 0.065 0.000 0.984 2130 G CA 0.965 46.099 45.100 0.056 0.000 0.660 2130 G HN 0.490 nan 8.290 nan 0.000 0.525 2131 T N 0.699 115.284 114.554 0.051 0.000 2.674 2131 T HA 0.090 4.440 4.350 -0.001 0.000 0.265 2131 T C 2.794 177.527 174.700 0.055 0.000 1.039 2131 T CA 2.443 64.575 62.100 0.053 0.000 1.150 2131 T CB -0.477 68.417 68.868 0.044 0.000 0.864 2131 T HN 1.302 nan 8.240 nan 0.000 0.427 2132 A N 1.302 124.152 122.820 0.050 0.000 1.908 2132 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 2132 A C 2.359 179.976 177.584 0.055 0.000 1.181 2132 A CA 1.392 53.462 52.037 0.055 0.000 0.627 2132 A CB -0.939 18.092 19.000 0.052 0.000 0.818 2132 A HN 0.539 nan 8.150 nan 0.000 0.445 2133 I N -1.283 119.317 120.570 0.050 0.000 2.226 2133 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 2133 I C 2.738 178.847 176.117 -0.013 0.000 1.100 2133 I CA 1.716 63.030 61.300 0.024 0.000 1.374 2133 I CB -0.308 37.722 38.000 0.049 0.000 1.057 2133 I HN 0.345 nan 8.210 nan 0.000 0.413 2134 R N 0.983 121.520 120.500 0.061 0.000 2.075 2134 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 2134 R C 2.150 178.468 176.300 0.031 0.000 1.126 2134 R CA 1.442 57.598 56.100 0.094 0.000 0.963 2134 R CB -0.012 30.369 30.300 0.134 0.000 0.858 2134 R HN 0.404 nan 8.270 nan 0.000 0.435 2135 E N -0.536 119.684 120.200 0.032 0.000 2.106 2135 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 2135 E C 1.974 178.575 176.600 0.001 0.000 0.984 2135 E CA 1.401 57.817 56.400 0.027 0.000 0.806 2135 E CB 0.065 29.792 29.700 0.045 0.000 0.750 2135 E HN 0.244 nan 8.360 nan 0.000 0.458 2136 S N 0.616 116.312 115.700 -0.006 0.000 2.383 2136 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 2136 S C 1.872 176.336 174.600 -0.226 0.000 1.026 2136 S CA 0.807 58.973 58.200 -0.057 0.000 0.981 2136 S CB -0.027 63.202 63.200 0.048 0.000 0.818 2136 S HN 0.192 nan 8.310 nan 0.000 0.472 2137 M N 1.633 121.089 119.600 -0.239 0.000 2.213 2137 M HA -0.060 4.420 4.480 -0.001 0.000 0.263 2137 M C 1.881 178.078 176.300 -0.172 0.000 1.062 2137 M CA 1.197 56.307 55.300 -0.317 0.000 1.105 2137 M CB -1.306 30.970 32.600 -0.539 0.000 1.385 2137 M HN 0.391 nan 8.290 nan 0.000 0.417 2138 E N 0.006 120.152 120.200 -0.091 0.000 2.077 2138 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 2138 E C 2.070 178.640 176.600 -0.050 0.000 0.989 2138 E CA 1.202 57.577 56.400 -0.041 0.000 0.800 2138 E CB -0.146 29.548 29.700 -0.010 0.000 0.746 2138 E HN 0.480 nan 8.360 nan 0.000 0.452 2139 I N 0.833 121.362 120.570 -0.068 0.000 2.202 2139 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 2139 I C 2.396 178.494 176.117 -0.032 0.000 1.091 2139 I CA 0.907 62.191 61.300 -0.027 0.000 1.368 2139 I CB -0.184 37.782 38.000 -0.056 0.000 1.058 2139 I HN 0.087 nan 8.210 nan 0.000 0.410 2140 I N 0.468 120.902 120.570 -0.226 0.000 2.127 2140 I HA -0.339 3.831 4.170 -0.001 0.000 0.241 2140 I C 2.565 178.628 176.117 -0.090 0.000 1.075 2140 I CA 1.632 62.789 61.300 -0.239 0.000 1.334 2140 I CB -0.404 37.381 38.000 -0.358 0.000 1.040 2140 I HN 0.303 nan 8.210 nan 0.000 0.405 2141 Q N 0.363 120.110 119.800 -0.088 0.000 2.224 2141 Q HA -0.125 4.214 4.340 -0.001 0.000 0.203 2141 Q C 2.312 178.292 176.000 -0.034 0.000 0.970 2141 Q CA 1.347 57.123 55.803 -0.045 0.000 0.865 2141 Q CB -0.222 28.499 28.738 -0.029 0.000 0.922 2141 Q HN 0.574 nan 8.270 nan 0.000 0.445 2142 A N 0.359 123.156 122.820 -0.039 0.000 2.121 2142 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 2142 A C 1.234 178.692 177.584 -0.210 0.000 1.154 2142 A CA 0.883 52.857 52.037 -0.105 0.000 0.679 2142 A CB -0.249 18.683 19.000 -0.112 0.000 0.795 2142 A HN 0.364 nan 8.150 nan 0.000 0.458 2143 H N -1.518 117.506 119.070 -0.076 0.000 2.542 2143 H HA 0.252 4.807 4.556 -0.001 0.000 0.283 2143 H C 1.545 176.840 175.328 -0.055 0.000 1.059 2143 H CA 0.439 56.448 56.048 -0.066 0.000 1.162 2143 H CB 0.273 29.987 29.762 -0.081 0.000 1.539 2143 H HN 0.598 nan 8.280 nan 0.000 0.543 2144 G N 1.216 110.027 108.800 0.018 0.000 2.155 2144 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.257 2144 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.257 2144 G C 0.543 175.448 174.900 0.008 0.000 0.983 2144 G CA 0.422 45.525 45.100 0.006 0.000 0.676 2144 G HN 0.649 nan 8.290 nan 0.000 0.528 2145 A N -0.688 122.134 122.820 0.004 0.000 2.242 2145 A HA 0.969 5.288 4.320 -0.001 0.000 0.304 2145 A C 0.750 178.316 177.584 -0.029 0.000 1.100 2145 A CA 0.855 52.883 52.037 -0.015 0.000 0.860 2145 A CB 0.836 19.812 19.000 -0.039 0.000 1.168 2145 A HN 1.714 nan 8.150 nan 0.000 0.503 2146 T N -2.352 112.187 114.554 -0.024 0.000 2.910 2146 T HA 0.607 4.957 4.350 -0.001 0.000 0.287 2146 T C -0.933 173.745 174.700 -0.036 0.000 1.050 2146 T CA -0.609 61.480 62.100 -0.019 0.000 1.011 2146 T CB 1.057 69.933 68.868 0.013 0.000 1.195 2146 T HN 0.849 nan 8.240 nan 0.000 0.540 2147 L N 1.341 122.545 121.223 -0.030 0.000 2.294 2147 L HA 0.760 5.100 4.340 -0.001 0.000 0.283 2147 L C 0.885 177.768 176.870 0.021 0.000 1.015 2147 L CA -0.395 54.421 54.840 -0.040 0.000 0.831 2147 L CB 0.731 42.719 42.059 -0.118 0.000 1.217 2147 L HN 0.970 nan 8.230 nan 0.000 0.420 2148 A N 3.525 126.367 122.820 0.036 0.000 1.943 2148 A HA 0.686 5.005 4.320 -0.001 0.000 0.213 2148 A C 0.896 178.509 177.584 0.048 0.000 1.181 2148 A CA 0.911 52.987 52.037 0.064 0.000 0.653 2148 A CB -0.293 18.776 19.000 0.114 0.000 0.833 2148 A HN 0.821 nan 8.150 nan 0.000 0.451 2149 G N -2.496 106.312 108.800 0.014 0.000 2.559 2149 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 2149 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 2149 G C -1.907 172.974 174.900 -0.031 0.000 1.424 2149 G CA -0.122 44.974 45.100 -0.008 0.000 0.786 2149 G HN 0.475 nan 8.290 nan 0.000 0.485 2150 V N 0.260 120.158 119.914 -0.026 0.000 2.686 2150 V HA 0.692 4.811 4.120 -0.001 0.000 0.306 2150 V C -1.181 174.894 176.094 -0.031 0.000 1.065 2150 V CA -0.669 61.621 62.300 -0.018 0.000 0.894 2150 V CB 1.683 33.511 31.823 0.009 0.000 1.004 2150 V HN 0.901 nan 8.190 nan 0.000 0.424 2151 L N 7.348 128.558 121.223 -0.022 0.000 2.376 2151 L HA 0.798 5.138 4.340 -0.001 0.000 0.275 2151 L C -0.766 176.117 176.870 0.022 0.000 0.987 2151 L CA -0.123 54.694 54.840 -0.038 0.000 0.828 2151 L CB 1.554 43.582 42.059 -0.051 0.000 1.249 2151 L HN 0.653 nan 8.230 nan 0.000 0.409 2152 I N 0.859 121.386 120.570 -0.072 0.000 3.002 2152 I HA 0.556 4.726 4.170 -0.001 0.000 0.310 2152 I C 0.215 176.180 176.117 -0.253 0.000 1.087 2152 I CA -0.600 60.672 61.300 -0.045 0.000 1.017 2152 I CB 1.601 39.577 38.000 -0.041 0.000 1.226 2152 I HN 0.543 nan 8.210 nan 0.000 0.443 2153 S N 1.722 117.316 115.700 -0.176 0.000 2.357 2153 S HA 0.081 4.550 4.470 -0.001 0.000 0.221 2153 S C 0.549 174.933 174.600 -0.359 0.000 1.031 2153 S CA 1.026 59.041 58.200 -0.308 0.000 0.982 2153 S CB -0.216 63.072 63.200 0.146 0.000 0.853 2153 S HN 0.570 nan 8.310 nan 0.000 0.458 2154 L N 2.085 123.076 121.223 -0.385 0.000 2.376 2154 L HA 0.501 4.841 4.340 -0.001 0.000 0.275 2154 L C -1.504 175.219 176.870 -0.244 0.000 0.987 2154 L CA -0.586 54.010 54.840 -0.406 0.000 0.828 2154 L CB 1.820 43.424 42.059 -0.759 0.000 1.249 2154 L HN -0.151 nan 8.230 nan 0.000 0.409 2155 D N 3.901 124.204 120.400 -0.162 0.000 2.380 2155 D HA 0.208 4.848 4.640 -0.001 0.000 0.230 2155 D C 0.749 177.018 176.300 -0.052 0.000 1.154 2155 D CA -0.042 53.904 54.000 -0.090 0.000 0.859 2155 D CB 0.919 41.681 40.800 -0.064 0.000 1.045 2155 D HN 0.581 nan 8.370 nan 0.000 0.495 2156 R N 2.444 122.928 120.500 -0.027 0.000 2.339 2156 R HA -0.011 4.328 4.340 -0.001 0.000 0.199 2156 R C 0.289 176.648 176.300 0.099 0.000 1.018 2156 R CA 0.177 56.312 56.100 0.059 0.000 1.036 2156 R CB -0.175 30.160 30.300 0.060 0.000 0.899 2156 R HN 0.599 nan 8.270 nan 0.000 0.473 2157 Q N 0.741 120.575 119.800 0.055 0.000 2.439 2157 Q HA -0.215 4.124 4.340 -0.001 0.000 0.325 2157 Q C -0.992 175.065 176.000 0.096 0.000 1.372 2157 Q CA 0.927 56.768 55.803 0.062 0.000 0.909 2157 Q CB -1.232 27.539 28.738 0.054 0.000 1.167 2157 Q HN 0.499 nan 8.270 nan 0.000 0.418 2158 E N 0.352 120.612 120.200 0.101 0.000 2.299 2158 E HA 0.499 4.848 4.350 -0.001 0.000 0.260 2158 E C 0.017 176.677 176.600 0.100 0.000 0.944 2158 E CA -1.176 55.302 56.400 0.130 0.000 0.815 2158 E CB 1.218 31.014 29.700 0.160 0.000 1.252 2158 E HN 0.310 nan 8.360 nan 0.000 0.418 2159 R N -0.152 120.420 120.500 0.120 0.000 2.615 2159 R HA 0.465 4.804 4.340 -0.001 0.000 0.270 2159 R C 0.507 176.861 176.300 0.089 0.000 1.081 2159 R CA -0.405 55.751 56.100 0.092 0.000 1.154 2159 R CB 0.328 30.681 30.300 0.089 0.000 1.063 2159 R HN 0.579 nan 8.270 nan 0.000 0.519 2160 G N 0.804 109.643 108.800 0.065 0.000 3.229 2160 G HA2 0.034 3.994 3.960 -0.001 0.000 0.165 2160 G HA3 0.034 3.994 3.960 -0.001 0.000 0.165 2160 G C 0.514 175.452 174.900 0.063 0.000 1.753 2160 G CA -0.692 44.442 45.100 0.057 0.000 1.054 2160 G HN 0.581 nan 8.290 nan 0.000 0.544 2161 R N -0.150 120.379 120.500 0.048 0.000 2.276 2161 R HA 0.182 4.522 4.340 -0.001 0.000 0.203 2161 R C 1.377 177.701 176.300 0.041 0.000 1.017 2161 R CA 0.595 56.723 56.100 0.047 0.000 1.010 2161 R CB 0.145 30.466 30.300 0.035 0.000 0.900 2161 R HN 0.414 nan 8.270 nan 0.000 0.469 2162 G N -0.195 108.626 108.800 0.035 0.000 3.356 2162 G HA2 0.084 4.044 3.960 -0.001 0.000 0.178 2162 G HA3 0.084 4.044 3.960 -0.001 0.000 0.178 2162 G C 0.086 175.002 174.900 0.027 0.000 1.130 2162 G CA -0.373 44.742 45.100 0.026 0.000 0.800 2162 G HN 0.014 nan 8.290 nan 0.000 0.669 2163 E N -0.469 119.740 120.200 0.015 0.000 2.307 2163 E HA 0.163 4.512 4.350 -0.001 0.000 0.195 2163 E C 1.069 177.677 176.600 0.014 0.000 0.975 2163 E CA -0.132 56.274 56.400 0.011 0.000 0.878 2163 E CB 0.269 29.970 29.700 0.001 0.000 0.845 2163 E HN 0.500 nan 8.360 nan 0.000 0.488 2164 I N 0.468 121.046 120.570 0.013 0.000 2.823 2164 I HA 0.146 4.316 4.170 -0.001 0.000 0.290 2164 I C 0.640 176.771 176.117 0.023 0.000 1.091 2164 I CA -0.962 60.346 61.300 0.014 0.000 1.365 2164 I CB 0.784 38.787 38.000 0.006 0.000 1.427 2164 I HN -0.172 nan 8.210 nan 0.000 0.583 2165 S N 3.703 119.417 115.700 0.024 0.000 2.566 2165 S HA 0.203 4.673 4.470 -0.001 0.000 0.280 2165 S C 1.237 175.856 174.600 0.032 0.000 1.343 2165 S CA -0.202 58.018 58.200 0.032 0.000 1.036 2165 S CB 1.308 64.524 63.200 0.028 0.000 0.866 2165 S HN 0.976 nan 8.310 nan 0.000 0.526 2166 A N 2.847 125.691 122.820 0.039 0.000 1.940 2166 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 2166 A C 2.010 179.616 177.584 0.036 0.000 1.176 2166 A CA 1.542 53.602 52.037 0.039 0.000 0.631 2166 A CB -0.920 18.104 19.000 0.040 0.000 0.814 2166 A HN 0.892 nan 8.150 nan 0.000 0.446 2167 I N -1.003 119.585 120.570 0.030 0.000 2.163 2167 I HA -0.293 3.876 4.170 -0.001 0.000 0.240 2167 I C 2.825 178.957 176.117 0.025 0.000 1.081 2167 I CA 1.856 63.172 61.300 0.028 0.000 1.353 2167 I CB -0.435 37.575 38.000 0.017 0.000 1.054 2167 I HN 0.532 nan 8.210 nan 0.000 0.407 2168 Q N 0.970 120.781 119.800 0.017 0.000 2.135 2168 Q HA -0.287 4.052 4.340 -0.001 0.000 0.204 2168 Q C 2.116 178.116 176.000 -0.000 0.000 0.981 2168 Q CA 1.883 57.691 55.803 0.009 0.000 0.856 2168 Q CB -0.043 28.699 28.738 0.007 0.000 0.902 2168 Q HN 0.466 nan 8.270 nan 0.000 0.425 2169 E N -0.748 119.453 120.200 0.001 0.000 2.051 2169 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 2169 E C 1.943 178.520 176.600 -0.038 0.000 0.991 2169 E CA 1.405 57.793 56.400 -0.020 0.000 0.799 2169 E CB 0.114 29.812 29.700 -0.004 0.000 0.748 2169 E HN 0.282 nan 8.360 nan 0.000 0.449 2170 V N 1.514 121.441 119.914 0.022 0.000 2.295 2170 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 2170 V C 2.137 178.279 176.094 0.079 0.000 1.049 2170 V CA 2.119 64.477 62.300 0.096 0.000 1.024 2170 V CB -0.509 31.413 31.823 0.166 0.000 0.648 2170 V HN 0.298 nan 8.190 nan 0.000 0.447 2171 E N -0.201 120.029 120.200 0.050 0.000 2.110 2171 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 2171 E C 2.417 179.017 176.600 -0.000 0.000 0.988 2171 E CA 1.297 57.722 56.400 0.042 0.000 0.804 2171 E CB -0.185 29.532 29.700 0.029 0.000 0.745 2171 E HN 0.459 nan 8.360 nan 0.000 0.458 2172 R N 0.823 121.300 120.500 -0.038 0.000 2.090 2172 R HA -0.131 4.208 4.340 -0.001 0.000 0.228 2172 R C 1.484 177.703 176.300 -0.135 0.000 1.110 2172 R CA 1.560 57.621 56.100 -0.065 0.000 0.973 2172 R CB 0.171 30.436 30.300 -0.058 0.000 0.869 2172 R HN 0.082 nan 8.270 nan 0.000 0.440 2173 D N -0.832 119.411 120.400 -0.263 0.000 2.194 2173 D HA -0.116 4.523 4.640 -0.001 0.000 0.204 2173 D C 0.714 176.643 176.300 -0.618 0.000 0.964 2173 D CA 1.207 54.892 54.000 -0.525 0.000 0.846 2173 D CB 0.153 40.441 40.800 -0.852 0.000 0.962 2173 D HN 0.365 nan 8.370 nan 0.000 0.490 2174 Y N -0.584 119.716 120.300 0.001 0.000 2.500 2174 Y HA 0.358 4.908 4.550 -0.001 0.000 0.246 2174 Y C 1.474 177.375 175.900 0.002 0.000 1.146 2174 Y CA -0.327 57.773 58.100 -0.001 0.000 1.230 2174 Y CB 0.535 38.992 38.460 -0.004 0.000 1.214 2174 Y HN -0.084 nan 8.280 nan 0.000 0.526 2175 G N 1.314 110.165 108.800 0.084 0.000 2.295 2175 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.287 2175 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.287 2175 G C 0.228 175.174 174.900 0.078 0.000 1.055 2175 G CA 0.269 45.406 45.100 0.062 0.000 0.922 2175 G HN 0.590 nan 8.290 nan 0.000 0.503 2176 C N -2.029 117.328 119.300 0.095 0.000 2.710 2176 C HA 0.966 5.426 4.460 -0.001 0.000 0.367 2176 C C 0.121 175.145 174.990 0.057 0.000 1.315 2176 C CA -1.754 57.311 59.018 0.079 0.000 1.764 2176 C CB 1.860 29.656 27.740 0.093 0.000 2.182 2176 C HN 0.462 nan 8.230 nan 0.000 0.491 2177 K N 0.891 121.317 120.400 0.043 0.000 2.376 2177 K HA 0.675 4.994 4.320 -0.001 0.000 0.257 2177 K C -1.422 175.189 176.600 0.018 0.000 0.939 2177 K CA -0.342 55.962 56.287 0.029 0.000 0.809 2177 K CB 2.119 34.635 32.500 0.026 0.000 1.121 2177 K HN 0.573 nan 8.250 nan 0.000 0.425 2178 V N 5.352 125.274 119.914 0.014 0.000 2.427 2178 V HA 0.488 4.607 4.120 -0.001 0.000 0.286 2178 V C 0.013 176.098 176.094 -0.015 0.000 1.034 2178 V CA -0.762 61.539 62.300 0.001 0.000 0.893 2178 V CB 0.904 32.733 31.823 0.010 0.000 0.982 2178 V HN 0.660 nan 8.190 nan 0.000 0.452 2179 I N 2.292 122.841 120.570 -0.036 0.000 2.892 2179 I HA 0.993 5.163 4.170 -0.001 0.000 0.306 2179 I C -0.196 175.868 176.117 -0.088 0.000 1.078 2179 I CA -0.533 60.736 61.300 -0.052 0.000 1.032 2179 I CB 2.600 40.567 38.000 -0.054 0.000 1.229 2179 I HN 0.608 nan 8.210 nan 0.000 0.435 2180 S N 3.130 118.768 115.700 -0.103 0.000 2.595 2180 S HA 0.594 5.064 4.470 -0.001 0.000 0.281 2180 S C 0.348 174.836 174.600 -0.187 0.000 1.117 2180 S CA -0.858 57.243 58.200 -0.165 0.000 0.873 2180 S CB 1.920 65.035 63.200 -0.141 0.000 1.108 2180 S HN 0.735 nan 8.310 nan 0.000 0.477 2181 I N 0.733 121.110 120.570 -0.322 0.000 2.333 2181 I HA 0.127 4.297 4.170 -0.001 0.000 0.246 2181 I C 0.655 176.638 176.117 -0.223 0.000 1.106 2181 I CA 1.005 62.110 61.300 -0.326 0.000 1.411 2181 I CB -0.160 37.355 38.000 -0.809 0.000 1.082 2181 I HN 0.689 nan 8.210 nan 0.000 0.420 2182 I N -2.877 117.546 120.570 -0.245 0.000 3.191 2182 I HA 0.530 4.699 4.170 -0.001 0.000 0.313 2182 I C -0.456 175.585 176.117 -0.127 0.000 1.193 2182 I CA -0.708 60.504 61.300 -0.147 0.000 0.968 2182 I CB 2.267 40.223 38.000 -0.073 0.000 1.262 2182 I HN -0.160 nan 8.210 nan 0.000 0.456 2183 T N -0.053 114.451 114.554 -0.083 0.000 2.926 2183 T HA 0.409 4.758 4.350 -0.001 0.000 0.289 2183 T C 0.590 175.263 174.700 -0.044 0.000 1.054 2183 T CA -0.722 61.341 62.100 -0.062 0.000 1.015 2183 T CB 1.860 70.707 68.868 -0.034 0.000 1.167 2183 T HN 0.785 nan 8.240 nan 0.000 0.526 2184 L N 0.843 122.052 121.223 -0.024 0.000 2.081 2184 L HA 0.034 4.374 4.340 -0.001 0.000 0.212 2184 L C 2.445 179.308 176.870 -0.011 0.000 1.080 2184 L CA 2.128 56.959 54.840 -0.015 0.000 0.754 2184 L CB -1.075 41.002 42.059 0.029 0.000 0.893 2184 L HN 0.869 nan 8.230 nan 0.000 0.433 2185 K N 0.006 120.407 120.400 0.002 0.000 2.032 2185 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 2185 K C 1.779 178.388 176.600 0.015 0.000 1.048 2185 K CA 2.061 58.354 56.287 0.010 0.000 0.927 2185 K CB -0.501 32.005 32.500 0.011 0.000 0.712 2185 K HN 0.476 nan 8.250 nan 0.000 0.441 2186 D N 0.357 120.760 120.400 0.006 0.000 2.097 2186 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 2186 D C 1.975 178.307 176.300 0.054 0.000 0.989 2186 D CA 1.056 55.066 54.000 0.017 0.000 0.827 2186 D CB -0.233 40.556 40.800 -0.019 0.000 0.966 2186 D HN 0.214 nan 8.370 nan 0.000 0.456 2187 L N 0.678 121.922 121.223 0.034 0.000 2.012 2187 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 2187 L C 2.440 179.373 176.870 0.105 0.000 1.073 2187 L CA 0.973 55.849 54.840 0.060 0.000 0.748 2187 L CB -0.161 41.906 42.059 0.013 0.000 0.891 2187 L HN 0.010 nan 8.230 nan 0.000 0.431 2188 I N -0.487 120.115 120.570 0.054 0.000 2.179 2188 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 2188 I C 2.785 178.945 176.117 0.072 0.000 1.088 2188 I CA 1.137 62.469 61.300 0.054 0.000 1.357 2188 I CB -0.573 37.440 38.000 0.022 0.000 1.051 2188 I HN 0.262 nan 8.210 nan 0.000 0.409 2189 A N 0.315 123.176 122.820 0.068 0.000 1.917 2189 A HA -0.313 4.006 4.320 -0.001 0.000 0.219 2189 A C 2.318 179.945 177.584 0.072 0.000 1.182 2189 A CA 1.925 53.996 52.037 0.057 0.000 0.633 2189 A CB -1.170 17.861 19.000 0.053 0.000 0.819 2189 A HN 0.548 nan 8.150 nan 0.000 0.448 2190 Y N 0.408 120.715 120.300 0.012 0.000 2.145 2190 Y HA -0.140 4.410 4.550 -0.001 0.000 0.286 2190 Y C 1.970 177.886 175.900 0.026 0.000 1.145 2190 Y CA 1.973 60.085 58.100 0.020 0.000 1.148 2190 Y CB -0.276 38.199 38.460 0.026 0.000 0.981 2190 Y HN 0.212 nan 8.280 nan 0.000 0.507 2191 L N 0.182 121.506 121.223 0.167 0.000 2.265 2191 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 2191 L C 2.197 179.062 176.870 -0.009 0.000 1.117 2191 L CA 0.984 55.882 54.840 0.097 0.000 0.782 2191 L CB -0.519 41.641 42.059 0.168 0.000 0.914 2191 L HN 0.269 nan 8.230 nan 0.000 0.441 2192 E N 0.573 120.761 120.200 -0.020 0.000 2.265 2192 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 2192 E C 1.777 178.333 176.600 -0.072 0.000 0.996 2192 E CA 1.022 57.402 56.400 -0.034 0.000 0.832 2192 E CB 0.006 29.694 29.700 -0.021 0.000 0.756 2192 E HN 0.653 nan 8.360 nan 0.000 0.491 2193 E N 0.440 120.557 120.200 -0.138 0.000 2.299 2193 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 2193 E C 0.447 176.957 176.600 -0.150 0.000 0.998 2193 E CA 0.418 56.717 56.400 -0.167 0.000 0.851 2193 E CB 0.274 29.812 29.700 -0.270 0.000 0.795 2193 E HN -0.062 nan 8.360 nan 0.000 0.492 2194 K N 2.037 122.353 120.400 -0.141 0.000 2.118 2194 K HA 0.274 4.593 4.320 -0.001 0.000 0.267 2194 K C -2.151 174.423 176.600 -0.043 0.000 0.991 2194 K CA -2.126 54.113 56.287 -0.079 0.000 0.916 2194 K CB 0.740 33.218 32.500 -0.036 0.000 1.041 2194 K HN -0.027 nan 8.250 nan 0.000 0.455 2195 P HA 0.144 nan 4.420 nan 0.000 0.276 2195 P C -0.771 176.508 177.300 -0.034 0.000 1.252 2195 P CA -0.126 62.955 63.100 -0.032 0.000 0.802 2195 P CB 0.490 32.174 31.700 -0.026 0.000 1.035 2196 D N 0.059 120.426 120.400 -0.055 0.000 2.772 2196 D HA -0.140 4.500 4.640 -0.001 0.000 0.233 2196 D C 0.662 176.886 176.300 -0.126 0.000 1.143 2196 D CA 0.663 54.611 54.000 -0.088 0.000 0.700 2196 D CB -0.877 39.886 40.800 -0.062 0.000 1.076 2196 D HN 0.357 nan 8.370 nan 0.000 0.430 2197 M N -1.493 118.043 119.600 -0.107 0.000 2.393 2197 M HA 0.197 4.677 4.480 -0.001 0.000 0.270 2197 M C 2.348 178.567 176.300 -0.135 0.000 1.127 2197 M CA 0.672 55.909 55.300 -0.106 0.000 1.104 2197 M CB -0.206 32.384 32.600 -0.018 0.000 1.523 2197 M HN 0.112 nan 8.290 nan 0.000 0.546 2198 A N 1.218 123.970 122.820 -0.114 0.000 1.896 2198 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 2198 A C 2.033 179.553 177.584 -0.106 0.000 1.206 2198 A CA 2.024 54.007 52.037 -0.089 0.000 0.647 2198 A CB -0.625 18.329 19.000 -0.077 0.000 0.828 2198 A HN 0.441 nan 8.150 nan 0.000 0.455 2199 E N -0.707 119.384 120.200 -0.181 0.000 2.058 2199 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 2199 E C 1.856 178.374 176.600 -0.137 0.000 0.997 2199 E CA 1.757 58.050 56.400 -0.178 0.000 0.801 2199 E CB -0.604 28.938 29.700 -0.264 0.000 0.746 2199 E HN 0.903 nan 8.360 nan 0.000 0.450 2200 H N 0.342 119.271 119.070 -0.235 0.000 2.353 2200 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 2200 H C 2.384 177.625 175.328 -0.145 0.000 1.090 2200 H CA 0.859 56.680 56.048 -0.379 0.000 1.327 2200 H CB 0.017 29.140 29.762 -1.064 0.000 1.383 2200 H HN 0.040 nan 8.280 nan 0.000 0.508 2201 L N 0.151 121.382 121.223 0.014 0.000 2.083 2201 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 2201 L C 2.848 179.752 176.870 0.056 0.000 1.083 2201 L CA 0.726 55.591 54.840 0.043 0.000 0.752 2201 L CB -0.464 41.605 42.059 0.018 0.000 0.899 2201 L HN 0.350 nan 8.230 nan 0.000 0.433 2202 A N 0.154 122.996 122.820 0.037 0.000 1.902 2202 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 2202 A C 2.554 180.195 177.584 0.094 0.000 1.181 2202 A CA 1.659 53.726 52.037 0.049 0.000 0.623 2202 A CB -0.618 18.395 19.000 0.023 0.000 0.818 2202 A HN 0.393 nan 8.150 nan 0.000 0.443 2203 A N -0.544 122.347 122.820 0.118 0.000 1.902 2203 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 2203 A C 2.230 179.959 177.584 0.241 0.000 1.181 2203 A CA 1.798 53.944 52.037 0.182 0.000 0.623 2203 A CB -0.951 18.178 19.000 0.215 0.000 0.818 2203 A HN 0.385 nan 8.150 nan 0.000 0.443 2204 V N 0.070 120.116 119.914 0.221 0.000 2.343 2204 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 2204 V C 2.661 178.900 176.094 0.242 0.000 1.051 2204 V CA 2.309 64.743 62.300 0.224 0.000 1.036 2204 V CB -0.829 31.032 31.823 0.063 0.000 0.654 2204 V HN 0.538 nan 8.190 nan 0.000 0.451 2205 R N 0.122 120.718 120.500 0.160 0.000 2.073 2205 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 2205 R C 2.472 178.860 176.300 0.146 0.000 1.134 2205 R CA 1.501 57.679 56.100 0.130 0.000 0.952 2205 R CB -0.688 29.661 30.300 0.082 0.000 0.850 2205 R HN 0.532 nan 8.270 nan 0.000 0.433 2206 A N 0.630 123.545 122.820 0.158 0.000 1.908 2206 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 2206 A C 2.031 179.730 177.584 0.192 0.000 1.181 2206 A CA 1.450 53.575 52.037 0.146 0.000 0.627 2206 A CB -0.789 18.300 19.000 0.149 0.000 0.818 2206 A HN 0.484 nan 8.150 nan 0.000 0.445 2207 Y N 0.122 120.527 120.300 0.175 0.000 2.145 2207 Y HA -0.187 4.363 4.550 -0.001 0.000 0.286 2207 Y C 2.524 178.578 175.900 0.256 0.000 1.145 2207 Y CA 2.181 60.434 58.100 0.255 0.000 1.148 2207 Y CB -0.325 38.325 38.460 0.318 0.000 0.981 2207 Y HN 0.285 nan 8.280 nan 0.000 0.507 2208 R N 0.251 120.900 120.500 0.249 0.000 2.120 2208 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 2208 R C 1.998 178.303 176.300 0.008 0.000 1.123 2208 R CA 1.455 57.635 56.100 0.133 0.000 0.975 2208 R CB -0.112 30.294 30.300 0.177 0.000 0.866 2208 R HN 0.336 nan 8.270 nan 0.000 0.446 2209 E N 0.297 120.498 120.200 0.001 0.000 2.209 2209 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 2209 E C 1.508 178.026 176.600 -0.137 0.000 0.993 2209 E CA 1.197 57.571 56.400 -0.043 0.000 0.819 2209 E CB 0.061 29.748 29.700 -0.022 0.000 0.745 2209 E HN 0.540 nan 8.360 nan 0.000 0.477 2210 E N -1.157 118.894 120.200 -0.248 0.000 2.127 2210 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 2210 E C 1.067 177.239 176.600 -0.713 0.000 0.964 2210 E CA 0.310 56.395 56.400 -0.524 0.000 0.832 2210 E CB 0.203 29.466 29.700 -0.728 0.000 0.790 2210 E HN 0.158 nan 8.360 nan 0.000 0.465 2211 F N -0.103 119.667 119.950 -0.299 0.000 2.706 2211 F HA 0.325 4.852 4.527 -0.001 0.000 0.308 2211 F C 1.134 176.871 175.800 -0.106 0.000 1.095 2211 F CA -0.179 57.687 58.000 -0.223 0.000 1.244 2211 F CB 0.665 39.465 39.000 -0.334 0.000 1.063 2211 F HN -0.066 nan 8.300 nan 0.000 0.582 2212 G N 0.975 109.810 108.800 0.057 0.000 2.594 2212 G HA2 0.459 4.418 3.960 -0.001 0.000 0.243 2212 G HA3 0.459 4.418 3.960 -0.001 0.000 0.243 2212 G C -0.513 174.416 174.900 0.049 0.000 1.229 2212 G CA -0.019 45.130 45.100 0.082 0.000 0.843 2212 G HN -0.039 nan 8.290 nan 0.000 0.578 2213 V N 0.000 119.946 119.914 0.054 0.000 2.409 2213 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 2213 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2213 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2213 V HN 0.000 nan 8.190 nan 0.000 0.556