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 1f5t_1_B DATA FIRST_RESID 2002 DATA SEQUENCE KDLVDTTEMY LRTIYELEEE GVTPLRARIA ERLEQSGPTV SQTVARMERD DATA SEQUENCE GLVVVASDRS LQMTPTGRTL ATAVMRKHRL AERLLTDIIG LDINKVHDEA DATA SEQUENCE DRWEHVMSDE VERRLVKVLK 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 2002 K HA 0.000 nan 4.320 nan 0.000 0.191 2002 K C 0.000 176.602 176.600 0.003 0.000 0.988 2002 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2002 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 2003 D N 1.455 121.860 120.400 0.009 0.000 2.104 2003 D HA -0.072 4.569 4.640 0.000 0.000 0.194 2003 D C 1.517 177.834 176.300 0.029 0.000 0.994 2003 D CA 1.430 55.446 54.000 0.026 0.000 0.830 2003 D CB 0.134 40.953 40.800 0.030 0.000 0.959 2003 D HN 0.182 nan 8.370 nan 0.000 0.452 2004 L N -0.727 120.495 121.223 -0.002 0.000 2.591 2004 L HA 0.067 4.407 4.340 0.000 0.000 0.228 2004 L C 1.230 178.004 176.870 -0.160 0.000 1.133 2004 L CA -0.216 54.597 54.840 -0.045 0.000 0.880 2004 L CB 0.181 42.209 42.059 -0.052 0.000 1.033 2004 L HN -0.041 nan 8.230 nan 0.000 0.450 2005 V N -1.888 117.976 119.914 -0.084 0.000 0.532 2005 V HA -0.434 3.686 4.120 0.000 0.000 0.092 2005 V C 0.452 176.448 176.094 -0.163 0.000 2.164 2005 V CA 2.326 64.577 62.300 -0.082 0.000 3.538 2005 V CB -0.908 30.919 31.823 0.006 0.000 0.829 2005 V HN 0.726 nan 8.190 nan 0.000 0.866 2006 D N -1.154 119.035 120.400 -0.352 0.000 2.736 2006 D HA 0.412 5.052 4.640 0.000 0.000 0.243 2006 D C 0.697 176.820 176.300 -0.295 0.000 1.304 2006 D CA 0.481 54.309 54.000 -0.286 0.000 0.934 2006 D CB 2.238 42.900 40.800 -0.230 0.000 1.382 2006 D HN 0.265 nan 8.370 nan 0.000 0.571 2007 T N 1.962 116.390 114.554 -0.209 0.000 2.668 2007 T HA -0.100 4.250 4.350 0.000 0.000 0.262 2007 T C 1.810 176.378 174.700 -0.220 0.000 1.045 2007 T CA 1.549 63.509 62.100 -0.234 0.000 1.152 2007 T CB -0.288 68.373 68.868 -0.345 0.000 0.864 2007 T HN 0.475 nan 8.240 nan 0.000 0.419 2008 T N 2.471 116.897 114.554 -0.213 0.000 2.714 2008 T HA -0.194 4.156 4.350 0.000 0.000 0.268 2008 T C 1.888 176.598 174.700 0.017 0.000 1.036 2008 T CA 1.572 63.605 62.100 -0.111 0.000 1.148 2008 T CB -0.394 68.430 68.868 -0.074 0.000 0.856 2008 T HN 0.555 nan 8.240 nan 0.000 0.462 2009 E N 0.337 120.547 120.200 0.016 0.000 2.046 2009 E HA 0.002 4.353 4.350 0.000 0.000 0.190 2009 E C 2.285 178.988 176.600 0.172 0.000 0.982 2009 E CA 0.782 57.247 56.400 0.109 0.000 0.800 2009 E CB -0.144 29.673 29.700 0.195 0.000 0.756 2009 E HN 0.375 nan 8.360 nan 0.000 0.449 2010 M N -0.110 119.581 119.600 0.153 0.000 2.374 2010 M HA -0.114 4.367 4.480 0.000 0.000 0.264 2010 M C 1.740 178.198 176.300 0.262 0.000 1.067 2010 M CA 1.386 56.812 55.300 0.211 0.000 1.103 2010 M CB -0.662 32.034 32.600 0.160 0.000 1.402 2010 M HN 0.225 nan 8.290 nan 0.000 0.444 2011 Y N -0.550 119.765 120.300 0.025 0.000 2.243 2011 Y HA -0.185 4.365 4.550 0.000 0.000 0.293 2011 Y C 2.286 178.211 175.900 0.042 0.000 1.124 2011 Y CA 0.224 58.339 58.100 0.026 0.000 1.159 2011 Y CB 0.086 38.555 38.460 0.015 0.000 1.008 2011 Y HN 0.017 nan 8.280 nan 0.000 0.527 2012 L N 0.355 121.708 121.223 0.217 0.000 2.046 2012 L HA -0.207 4.133 4.340 0.000 0.000 0.208 2012 L C 2.426 179.378 176.870 0.137 0.000 1.077 2012 L CA 1.619 56.548 54.840 0.149 0.000 0.747 2012 L CB -0.915 41.211 42.059 0.112 0.000 0.896 2012 L HN 0.120 nan 8.230 nan 0.000 0.432 2013 R N -1.347 119.223 120.500 0.117 0.000 2.081 2013 R HA -0.149 4.191 4.340 0.000 0.000 0.235 2013 R C 2.112 178.478 176.300 0.110 0.000 1.131 2013 R CA 1.853 58.005 56.100 0.087 0.000 0.960 2013 R CB -0.235 30.089 30.300 0.041 0.000 0.856 2013 R HN 0.280 nan 8.270 nan 0.000 0.436 2014 T N 1.134 115.736 114.554 0.079 0.000 2.788 2014 T HA -0.108 4.242 4.350 0.000 0.000 0.268 2014 T C 1.770 176.493 174.700 0.038 0.000 1.044 2014 T CA 1.439 63.560 62.100 0.035 0.000 1.139 2014 T CB -0.087 68.761 68.868 -0.033 0.000 0.867 2014 T HN 0.192 nan 8.240 nan 0.000 0.454 2015 I N -0.340 120.263 120.570 0.056 0.000 2.133 2015 I HA -0.171 3.999 4.170 0.000 0.000 0.238 2015 I C 2.180 178.345 176.117 0.079 0.000 1.074 2015 I CA 1.480 62.809 61.300 0.049 0.000 1.342 2015 I CB -0.412 37.627 38.000 0.063 0.000 1.053 2015 I HN 0.215 nan 8.210 nan 0.000 0.404 2016 Y N 1.887 122.192 120.300 0.009 0.000 2.151 2016 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 2016 Y C 2.473 178.376 175.900 0.004 0.000 1.166 2016 Y CA 1.981 60.087 58.100 0.010 0.000 1.163 2016 Y CB -0.271 38.199 38.460 0.017 0.000 0.974 2016 Y HN 0.197 nan 8.280 nan 0.000 0.511 2017 E N -0.162 120.170 120.200 0.220 0.000 2.110 2017 E HA -0.211 4.139 4.350 0.000 0.000 0.193 2017 E C 2.234 178.842 176.600 0.014 0.000 0.988 2017 E CA 1.296 57.772 56.400 0.125 0.000 0.804 2017 E CB -0.256 29.505 29.700 0.102 0.000 0.745 2017 E HN 0.513 nan 8.360 nan 0.000 0.458 2018 L N 0.933 122.154 121.223 -0.004 0.000 1.994 2018 L HA -0.206 4.134 4.340 0.000 0.000 0.208 2018 L C 2.355 179.187 176.870 -0.063 0.000 1.071 2018 L CA 1.298 56.120 54.840 -0.031 0.000 0.745 2018 L CB -0.395 41.646 42.059 -0.030 0.000 0.892 2018 L HN 0.126 nan 8.230 nan 0.000 0.431 2019 E N -0.155 119.983 120.200 -0.102 0.000 2.118 2019 E HA -0.305 4.045 4.350 0.000 0.000 0.195 2019 E C 2.014 178.516 176.600 -0.163 0.000 0.992 2019 E CA 1.352 57.667 56.400 -0.143 0.000 0.804 2019 E CB -0.103 29.474 29.700 -0.205 0.000 0.741 2019 E HN 0.484 nan 8.360 nan 0.000 0.458 2020 E N 0.972 121.054 120.200 -0.198 0.000 2.077 2020 E HA -0.201 4.149 4.350 0.000 0.000 0.193 2020 E C 1.601 178.160 176.600 -0.069 0.000 0.989 2020 E CA 1.372 57.684 56.400 -0.147 0.000 0.800 2020 E CB 0.118 29.762 29.700 -0.092 0.000 0.746 2020 E HN 0.359 nan 8.360 nan 0.000 0.452 2021 E N -1.474 118.696 120.200 -0.050 0.000 2.465 2021 E HA 0.130 4.481 4.350 0.000 0.000 0.191 2021 E C 1.208 177.788 176.600 -0.034 0.000 1.053 2021 E CA 0.435 56.816 56.400 -0.031 0.000 0.869 2021 E CB 0.759 30.447 29.700 -0.020 0.000 0.977 2021 E HN 0.349 nan 8.360 nan 0.000 0.483 2022 G N 0.996 109.768 108.800 -0.046 0.000 2.336 2022 G HA2 -0.336 3.624 3.960 0.000 0.000 0.233 2022 G HA3 -0.336 3.624 3.960 0.000 0.000 0.233 2022 G C 0.533 175.412 174.900 -0.036 0.000 1.053 2022 G CA 0.078 45.154 45.100 -0.040 0.000 0.625 2022 G HN 0.230 nan 8.290 nan 0.000 0.511 2023 V N 2.649 122.543 119.914 -0.033 0.000 2.814 2023 V HA 0.288 4.408 4.120 0.000 0.000 0.307 2023 V C 1.302 177.377 176.094 -0.032 0.000 1.089 2023 V CA 1.065 63.347 62.300 -0.029 0.000 1.212 2023 V CB 0.734 32.540 31.823 -0.028 0.000 0.912 2023 V HN 0.450 nan 8.190 nan 0.000 0.497 2024 T N 7.443 121.981 114.554 -0.027 0.000 2.817 2024 T HA 0.155 4.506 4.350 0.000 0.000 0.295 2024 T C -1.980 172.704 174.700 -0.027 0.000 0.958 2024 T CA -0.459 61.625 62.100 -0.026 0.000 1.157 2024 T CB 0.550 69.406 68.868 -0.021 0.000 0.898 2024 T HN 0.660 nan 8.240 nan 0.000 0.536 2025 P HA 0.218 nan 4.420 nan 0.000 0.267 2025 P C -0.902 176.383 177.300 -0.026 0.000 1.328 2025 P CA -0.388 62.695 63.100 -0.028 0.000 0.990 2025 P CB 0.248 31.934 31.700 -0.023 0.000 1.168 2026 L N 4.208 125.412 121.223 -0.032 0.000 2.346 2026 L HA 0.399 4.739 4.340 0.000 0.000 0.274 2026 L C 1.803 178.647 176.870 -0.042 0.000 1.007 2026 L CA -0.874 53.948 54.840 -0.029 0.000 0.818 2026 L CB 1.613 43.658 42.059 -0.024 0.000 1.284 2026 L HN 0.118 nan 8.230 nan 0.000 0.424 2027 R N 1.958 122.437 120.500 -0.035 0.000 2.117 2027 R HA -0.199 4.141 4.340 0.000 0.000 0.243 2027 R C 1.751 178.018 176.300 -0.055 0.000 1.143 2027 R CA 1.628 57.700 56.100 -0.048 0.000 0.968 2027 R CB -0.258 30.030 30.300 -0.019 0.000 0.863 2027 R HN 0.855 nan 8.270 nan 0.000 0.444 2028 A N 1.157 123.955 122.820 -0.037 0.000 1.978 2028 A HA -0.173 4.147 4.320 0.000 0.000 0.220 2028 A C 1.923 179.481 177.584 -0.044 0.000 1.170 2028 A CA 1.186 53.203 52.037 -0.033 0.000 0.636 2028 A CB -0.255 18.732 19.000 -0.023 0.000 0.810 2028 A HN 0.143 nan 8.150 nan 0.000 0.448 2029 R N -0.166 120.303 120.500 -0.052 0.000 2.061 2029 R HA -0.011 4.329 4.340 0.000 0.000 0.230 2029 R C 2.072 178.322 176.300 -0.083 0.000 1.140 2029 R CA 1.462 57.528 56.100 -0.057 0.000 0.940 2029 R CB -1.118 29.150 30.300 -0.053 0.000 0.839 2029 R HN 0.603 nan 8.270 nan 0.000 0.429 2030 I N 1.490 121.983 120.570 -0.127 0.000 2.145 2030 I HA -0.328 3.843 4.170 0.000 0.000 0.244 2030 I C 2.689 178.697 176.117 -0.181 0.000 1.075 2030 I CA 1.580 62.751 61.300 -0.216 0.000 1.332 2030 I CB -0.628 37.143 38.000 -0.383 0.000 1.033 2030 I HN 0.152 nan 8.210 nan 0.000 0.410 2031 A N 1.440 124.184 122.820 -0.127 0.000 1.873 2031 A HA -0.282 4.038 4.320 0.000 0.000 0.218 2031 A C 2.258 179.815 177.584 -0.046 0.000 1.193 2031 A CA 2.359 54.355 52.037 -0.069 0.000 0.629 2031 A CB -0.871 18.106 19.000 -0.039 0.000 0.826 2031 A HN 0.675 nan 8.150 nan 0.000 0.447 2032 E N -1.253 118.921 120.200 -0.043 0.000 2.107 2032 E HA -0.172 4.178 4.350 0.000 0.000 0.191 2032 E C 2.039 178.623 176.600 -0.027 0.000 0.982 2032 E CA 0.713 57.096 56.400 -0.028 0.000 0.809 2032 E CB -0.320 29.366 29.700 -0.024 0.000 0.756 2032 E HN 0.372 nan 8.360 nan 0.000 0.459 2033 R N 0.845 121.320 120.500 -0.041 0.000 2.081 2033 R HA 0.030 4.370 4.340 0.000 0.000 0.235 2033 R C 2.208 178.497 176.300 -0.018 0.000 1.131 2033 R CA 0.888 56.969 56.100 -0.032 0.000 0.960 2033 R CB -0.463 29.810 30.300 -0.045 0.000 0.856 2033 R HN 0.318 nan 8.270 nan 0.000 0.436 2034 L N 1.446 122.651 121.223 -0.030 0.000 2.629 2034 L HA 0.102 4.442 4.340 0.000 0.000 0.230 2034 L C -0.021 176.863 176.870 0.023 0.000 1.151 2034 L CA 0.027 54.871 54.840 0.006 0.000 0.924 2034 L CB -0.036 42.029 42.059 0.009 0.000 1.137 2034 L HN 0.126 nan 8.230 nan 0.000 0.457 2035 E N -0.482 119.724 120.200 0.011 0.000 2.971 2035 E HA -0.225 4.125 4.350 0.000 0.000 0.278 2035 E C -0.011 176.604 176.600 0.025 0.000 1.009 2035 E CA 0.806 57.216 56.400 0.017 0.000 0.862 2035 E CB -1.385 28.331 29.700 0.025 0.000 1.436 2035 E HN 0.650 nan 8.360 nan 0.000 0.434 2036 Q N 0.188 120.004 119.800 0.027 0.000 2.241 2036 Q HA 0.493 4.833 4.340 0.000 0.000 0.262 2036 Q C 0.366 176.383 176.000 0.028 0.000 1.014 2036 Q CA -0.315 55.512 55.803 0.041 0.000 0.885 2036 Q CB 1.567 30.353 28.738 0.081 0.000 1.311 2036 Q HN 0.172 nan 8.270 nan 0.000 0.461 2037 S N -0.545 115.175 115.700 0.033 0.000 2.576 2037 S HA 0.174 4.644 4.470 0.000 0.000 0.276 2037 S C 1.160 175.776 174.600 0.027 0.000 1.339 2037 S CA -0.060 58.154 58.200 0.024 0.000 1.039 2037 S CB 1.054 64.268 63.200 0.023 0.000 0.902 2037 S HN 0.786 nan 8.310 nan 0.000 0.516 2038 G N 2.712 111.522 108.800 0.017 0.000 2.476 2038 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 2038 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 2038 G C -0.438 174.477 174.900 0.025 0.000 1.164 2038 G CA 0.924 46.033 45.100 0.015 0.000 0.768 2038 G HN 0.757 nan 8.290 nan 0.000 0.560 2039 P HA -0.009 nan 4.420 nan 0.000 0.222 2039 P C 1.685 179.009 177.300 0.040 0.000 1.153 2039 P CA 1.335 64.452 63.100 0.028 0.000 0.798 2039 P CB -0.125 31.587 31.700 0.020 0.000 0.796 2040 T N 0.581 115.164 114.554 0.048 0.000 2.674 2040 T HA -0.091 4.259 4.350 0.000 0.000 0.265 2040 T C 2.014 176.780 174.700 0.109 0.000 1.039 2040 T CA 1.544 63.682 62.100 0.064 0.000 1.150 2040 T CB -0.954 67.956 68.868 0.069 0.000 0.864 2040 T HN -0.123 nan 8.240 nan 0.000 0.427 2041 V N 1.652 121.646 119.914 0.132 0.000 2.255 2041 V HA -0.209 3.911 4.120 0.000 0.000 0.247 2041 V C 2.720 178.914 176.094 0.166 0.000 1.051 2041 V CA 2.071 64.490 62.300 0.198 0.000 1.018 2041 V CB -0.968 30.891 31.823 0.060 0.000 0.641 2041 V HN 0.454 nan 8.190 nan 0.000 0.445 2042 S N -0.829 114.923 115.700 0.087 0.000 2.365 2042 S HA -0.349 4.121 4.470 0.000 0.000 0.225 2042 S C 1.987 176.626 174.600 0.066 0.000 1.039 2042 S CA 2.072 60.312 58.200 0.066 0.000 1.033 2042 S CB -0.410 62.813 63.200 0.039 0.000 0.887 2042 S HN 0.691 nan 8.310 nan 0.000 0.447 2043 Q N 0.446 120.280 119.800 0.057 0.000 2.050 2043 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 2043 Q C 2.040 178.058 176.000 0.030 0.000 0.980 2043 Q CA 1.782 57.606 55.803 0.036 0.000 0.840 2043 Q CB -0.298 28.454 28.738 0.024 0.000 0.898 2043 Q HN 0.504 nan 8.270 nan 0.000 0.424 2044 T N 0.219 114.798 114.554 0.043 0.000 2.737 2044 T HA -0.105 4.245 4.350 0.000 0.000 0.265 2044 T C 1.879 176.597 174.700 0.031 0.000 1.038 2044 T CA 1.311 63.399 62.100 -0.020 0.000 1.144 2044 T CB -0.235 68.552 68.868 -0.136 0.000 0.866 2044 T HN 0.099 nan 8.240 nan 0.000 0.434 2045 V N 1.757 121.759 119.914 0.147 0.000 2.332 2045 V HA -0.209 3.911 4.120 0.000 0.000 0.248 2045 V C 2.862 178.997 176.094 0.069 0.000 1.055 2045 V CA 1.745 64.132 62.300 0.145 0.000 1.038 2045 V CB -1.216 30.693 31.823 0.143 0.000 0.651 2045 V HN 0.536 nan 8.190 nan 0.000 0.450 2046 A N -0.154 122.696 122.820 0.050 0.000 1.865 2046 A HA -0.294 4.027 4.320 0.000 0.000 0.217 2046 A C 2.397 179.991 177.584 0.016 0.000 1.191 2046 A CA 2.232 54.286 52.037 0.029 0.000 0.623 2046 A CB -0.639 18.375 19.000 0.023 0.000 0.826 2046 A HN 0.480 nan 8.150 nan 0.000 0.444 2047 R N -0.938 119.565 120.500 0.005 0.000 2.096 2047 R HA -0.179 4.161 4.340 0.000 0.000 0.240 2047 R C 2.256 178.551 176.300 -0.008 0.000 1.139 2047 R CA 2.197 58.290 56.100 -0.011 0.000 0.952 2047 R CB -0.351 29.930 30.300 -0.033 0.000 0.854 2047 R HN 0.600 nan 8.270 nan 0.000 0.436 2048 M N -0.326 119.272 119.600 -0.003 0.000 2.159 2048 M HA -0.173 4.307 4.480 0.000 0.000 0.263 2048 M C 2.200 178.511 176.300 0.019 0.000 1.063 2048 M CA 1.685 56.989 55.300 0.008 0.000 1.110 2048 M CB -0.247 32.371 32.600 0.031 0.000 1.374 2048 M HN 0.250 nan 8.290 nan 0.000 0.411 2049 E N 0.588 120.803 120.200 0.025 0.000 2.110 2049 E HA -0.226 4.125 4.350 0.000 0.000 0.193 2049 E C 2.133 178.742 176.600 0.015 0.000 0.988 2049 E CA 1.058 57.472 56.400 0.024 0.000 0.804 2049 E CB 0.028 29.743 29.700 0.025 0.000 0.745 2049 E HN 0.346 nan 8.360 nan 0.000 0.458 2050 R N 0.491 120.997 120.500 0.010 0.000 2.081 2050 R HA -0.139 4.201 4.340 0.000 0.000 0.235 2050 R C 0.900 177.203 176.300 0.004 0.000 1.131 2050 R CA 1.777 57.880 56.100 0.006 0.000 0.960 2050 R CB -0.048 30.253 30.300 0.002 0.000 0.856 2050 R HN 0.134 nan 8.270 nan 0.000 0.436 2051 D N -0.369 120.032 120.400 0.003 0.000 2.352 2051 D HA 0.053 4.693 4.640 0.000 0.000 0.232 2051 D C 0.660 176.964 176.300 0.007 0.000 1.055 2051 D CA 1.060 55.062 54.000 0.002 0.000 0.891 2051 D CB 0.221 41.019 40.800 -0.004 0.000 0.897 2051 D HN 0.562 nan 8.370 nan 0.000 0.529 2052 G N 0.996 109.803 108.800 0.011 0.000 2.221 2052 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 2052 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 2052 G C 0.890 175.802 174.900 0.020 0.000 1.041 2052 G CA 0.380 45.489 45.100 0.015 0.000 0.807 2052 G HN 0.406 nan 8.290 nan 0.000 0.502 2053 L N -1.515 119.722 121.223 0.025 0.000 2.362 2053 L HA 0.340 4.680 4.340 0.000 0.000 0.204 2053 L C 1.496 178.391 176.870 0.042 0.000 1.060 2053 L CA 1.131 55.991 54.840 0.033 0.000 0.827 2053 L CB -0.163 41.917 42.059 0.035 0.000 1.027 2053 L HN 0.403 nan 8.230 nan 0.000 0.474 2054 V N -3.164 116.776 119.914 0.042 0.000 3.156 2054 V HA 0.769 4.889 4.120 0.000 0.000 0.311 2054 V C -0.544 175.570 176.094 0.035 0.000 1.208 2054 V CA -0.814 61.513 62.300 0.045 0.000 1.063 2054 V CB 2.356 34.214 31.823 0.058 0.000 1.098 2054 V HN -0.207 nan 8.190 nan 0.000 0.452 2055 V N -0.116 119.817 119.914 0.031 0.000 2.932 2055 V HA 0.564 4.684 4.120 0.000 0.000 0.307 2055 V C -0.642 175.465 176.094 0.022 0.000 1.147 2055 V CA -0.536 61.778 62.300 0.024 0.000 0.951 2055 V CB 2.096 33.930 31.823 0.019 0.000 1.031 2055 V HN 0.851 nan 8.190 nan 0.000 0.426 2056 V N 2.696 122.622 119.914 0.019 0.000 2.427 2056 V HA 0.825 4.945 4.120 0.000 0.000 0.286 2056 V C 0.637 176.737 176.094 0.011 0.000 1.034 2056 V CA -0.247 62.063 62.300 0.016 0.000 0.893 2056 V CB 1.331 33.165 31.823 0.017 0.000 0.982 2056 V HN 1.077 nan 8.190 nan 0.000 0.452 2057 A N 3.418 126.243 122.820 0.008 0.000 2.240 2057 A HA 0.547 4.867 4.320 0.000 0.000 0.292 2057 A C 1.433 179.019 177.584 0.004 0.000 1.121 2057 A CA 0.010 52.050 52.037 0.005 0.000 0.851 2057 A CB 0.430 19.432 19.000 0.003 0.000 1.167 2057 A HN 0.794 nan 8.150 nan 0.000 0.503 2058 S N -0.029 115.673 115.700 0.003 0.000 2.419 2058 S HA -0.133 4.337 4.470 0.000 0.000 0.233 2058 S C 0.908 175.509 174.600 0.001 0.000 1.016 2058 S CA 1.745 59.946 58.200 0.002 0.000 0.974 2058 S CB -0.450 62.750 63.200 0.001 0.000 0.786 2058 S HN 0.852 nan 8.310 nan 0.000 0.492 2059 D N 0.173 120.573 120.400 -0.000 0.000 2.319 2059 D HA 0.131 4.771 4.640 0.000 0.000 0.230 2059 D C 0.477 176.776 176.300 -0.002 0.000 1.094 2059 D CA -0.201 53.798 54.000 -0.002 0.000 0.856 2059 D CB -0.370 40.428 40.800 -0.004 0.000 0.915 2059 D HN 0.200 nan 8.370 nan 0.000 0.517 2060 R N -0.836 119.664 120.500 0.000 0.000 3.951 2060 R HA -0.164 4.176 4.340 0.000 0.000 0.352 2060 R C -0.332 175.967 176.300 -0.001 0.000 1.178 2060 R CA 0.912 57.012 56.100 0.001 0.000 0.949 2060 R CB -2.892 27.408 30.300 -0.001 0.000 1.452 2060 R HN 0.476 nan 8.270 nan 0.000 0.540 2061 S N 0.304 116.003 115.700 -0.002 0.000 2.610 2061 S HA 0.589 5.059 4.470 0.000 0.000 0.273 2061 S C 0.388 174.989 174.600 0.001 0.000 1.274 2061 S CA -1.122 57.075 58.200 -0.004 0.000 1.023 2061 S CB 1.540 64.736 63.200 -0.007 0.000 0.962 2061 S HN 0.121 nan 8.310 nan 0.000 0.523 2062 L N 2.319 123.542 121.223 0.001 0.000 2.281 2062 L HA 0.378 4.718 4.340 0.000 0.000 0.285 2062 L C 0.218 177.096 176.870 0.012 0.000 1.074 2062 L CA 0.383 55.230 54.840 0.011 0.000 0.817 2062 L CB 0.089 42.156 42.059 0.013 0.000 1.168 2062 L HN 0.829 nan 8.230 nan 0.000 0.434 2063 Q N 3.940 123.751 119.800 0.018 0.000 2.368 2063 Q HA 0.487 4.828 4.340 0.000 0.000 0.263 2063 Q C -0.456 175.561 176.000 0.029 0.000 1.009 2063 Q CA -0.296 55.518 55.803 0.018 0.000 0.818 2063 Q CB 2.253 30.999 28.738 0.013 0.000 1.239 2063 Q HN 0.537 nan 8.270 nan 0.000 0.464 2064 M N 2.052 121.674 119.600 0.037 0.000 2.238 2064 M HA 0.125 4.605 4.480 0.000 0.000 0.347 2064 M C 0.714 177.039 176.300 0.042 0.000 1.173 2064 M CA 0.052 55.383 55.300 0.051 0.000 1.147 2064 M CB 0.565 33.209 32.600 0.074 0.000 1.547 2064 M HN 0.631 nan 8.290 nan 0.000 0.455 2065 T N -0.418 114.160 114.554 0.041 0.000 2.816 2065 T HA 0.323 4.674 4.350 0.000 0.000 0.282 2065 T C -1.613 173.110 174.700 0.037 0.000 0.993 2065 T CA -1.587 60.532 62.100 0.033 0.000 0.994 2065 T CB 0.723 69.608 68.868 0.028 0.000 1.025 2065 T HN 0.486 nan 8.240 nan 0.000 0.529 2066 P HA -0.181 nan 4.420 nan 0.000 0.216 2066 P C 1.534 178.854 177.300 0.033 0.000 1.153 2066 P CA 1.850 64.969 63.100 0.032 0.000 0.858 2066 P CB -0.580 31.134 31.700 0.024 0.000 0.789 2067 T N -1.694 112.877 114.554 0.028 0.000 2.746 2067 T HA -0.057 4.293 4.350 0.000 0.000 0.267 2067 T C 2.322 177.042 174.700 0.033 0.000 1.039 2067 T CA 1.453 63.569 62.100 0.026 0.000 1.142 2067 T CB -1.609 67.271 68.868 0.021 0.000 0.866 2067 T HN 0.161 nan 8.240 nan 0.000 0.444 2068 G N 1.814 110.638 108.800 0.040 0.000 2.514 2068 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 2068 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 2068 G C 1.801 176.739 174.900 0.064 0.000 1.198 2068 G CA 0.490 45.620 45.100 0.052 0.000 0.780 2068 G HN 0.363 nan 8.290 nan 0.000 0.565 2069 R N -0.123 120.423 120.500 0.076 0.000 2.096 2069 R HA -0.111 4.229 4.340 0.000 0.000 0.240 2069 R C 2.880 179.217 176.300 0.061 0.000 1.139 2069 R CA 1.877 58.040 56.100 0.105 0.000 0.952 2069 R CB -1.132 29.236 30.300 0.114 0.000 0.854 2069 R HN 0.379 nan 8.270 nan 0.000 0.436 2070 T N 2.248 116.828 114.554 0.043 0.000 2.565 2070 T HA -0.226 4.124 4.350 0.000 0.000 0.265 2070 T C 1.850 176.553 174.700 0.004 0.000 1.082 2070 T CA 1.526 63.638 62.100 0.021 0.000 1.173 2070 T CB -0.434 68.446 68.868 0.020 0.000 0.864 2070 T HN 0.220 nan 8.240 nan 0.000 0.425 2071 L N 0.416 121.647 121.223 0.013 0.000 2.042 2071 L HA -0.156 4.185 4.340 0.000 0.000 0.210 2071 L C 2.829 179.694 176.870 -0.009 0.000 1.076 2071 L CA 1.628 56.474 54.840 0.009 0.000 0.749 2071 L CB -0.713 41.360 42.059 0.023 0.000 0.893 2071 L HN 0.343 nan 8.230 nan 0.000 0.432 2072 A N -0.195 122.621 122.820 -0.007 0.000 1.865 2072 A HA -0.270 4.050 4.320 0.000 0.000 0.217 2072 A C 2.281 179.729 177.584 -0.228 0.000 1.191 2072 A CA 2.528 54.533 52.037 -0.054 0.000 0.623 2072 A CB -1.195 17.832 19.000 0.045 0.000 0.826 2072 A HN 0.602 nan 8.150 nan 0.000 0.444 2073 T N -2.494 111.914 114.554 -0.245 0.000 3.007 2073 T HA 0.197 4.547 4.350 0.000 0.000 0.270 2073 T C 1.739 176.330 174.700 -0.183 0.000 1.107 2073 T CA 1.441 63.341 62.100 -0.334 0.000 1.118 2073 T CB -0.331 68.430 68.868 -0.178 0.000 0.889 2073 T HN 0.545 nan 8.240 nan 0.000 0.506 2074 A N 1.086 123.843 122.820 -0.105 0.000 1.930 2074 A HA 0.212 4.532 4.320 0.000 0.000 0.215 2074 A C 2.532 180.083 177.584 -0.055 0.000 1.176 2074 A CA 1.149 53.151 52.037 -0.059 0.000 0.632 2074 A CB -0.732 18.252 19.000 -0.027 0.000 0.819 2074 A HN 0.423 nan 8.150 nan 0.000 0.445 2075 V N -0.210 119.668 119.914 -0.061 0.000 2.379 2075 V HA -0.233 3.887 4.120 0.000 0.000 0.245 2075 V C 2.629 178.685 176.094 -0.063 0.000 1.044 2075 V CA 1.700 63.971 62.300 -0.048 0.000 1.036 2075 V CB -0.718 31.098 31.823 -0.012 0.000 0.664 2075 V HN 0.450 nan 8.190 nan 0.000 0.453 2076 M N -0.226 119.299 119.600 -0.124 0.000 2.065 2076 M HA -0.188 4.293 4.480 0.000 0.000 0.259 2076 M C 2.326 178.609 176.300 -0.028 0.000 1.069 2076 M CA 1.825 57.058 55.300 -0.111 0.000 1.110 2076 M CB -1.205 31.218 32.600 -0.295 0.000 1.328 2076 M HN 0.249 nan 8.290 nan 0.000 0.405 2077 R N 0.318 120.780 120.500 -0.063 0.000 2.097 2077 R HA -0.193 4.147 4.340 0.000 0.000 0.236 2077 R C 2.206 178.497 176.300 -0.015 0.000 1.135 2077 R CA 1.966 58.047 56.100 -0.033 0.000 0.934 2077 R CB -0.146 30.131 30.300 -0.038 0.000 0.846 2077 R HN 0.369 nan 8.270 nan 0.000 0.431 2078 K N -1.240 119.151 120.400 -0.015 0.000 2.152 2078 K HA -0.240 4.081 4.320 0.000 0.000 0.206 2078 K C 2.062 178.652 176.600 -0.017 0.000 1.048 2078 K CA 1.740 58.020 56.287 -0.011 0.000 0.933 2078 K CB -0.362 32.131 32.500 -0.011 0.000 0.721 2078 K HN 0.351 nan 8.250 nan 0.000 0.447 2079 H N 1.410 120.413 119.070 -0.111 0.000 2.319 2079 H HA -0.056 4.500 4.556 0.000 0.000 0.299 2079 H C 1.963 177.214 175.328 -0.128 0.000 1.092 2079 H CA 1.839 57.797 56.048 -0.150 0.000 1.302 2079 H CB 0.196 29.860 29.762 -0.163 0.000 1.373 2079 H HN 0.067 nan 8.280 nan 0.000 0.497 2080 R N -0.588 119.842 120.500 -0.117 0.000 2.070 2080 R HA -0.096 4.244 4.340 0.000 0.000 0.232 2080 R C 2.288 178.500 176.300 -0.146 0.000 1.138 2080 R CA 1.297 57.314 56.100 -0.139 0.000 0.936 2080 R CB -0.553 29.729 30.300 -0.030 0.000 0.839 2080 R HN 0.219 nan 8.270 nan 0.000 0.429 2081 L N 0.890 122.061 121.223 -0.087 0.000 2.129 2081 L HA -0.212 4.128 4.340 0.000 0.000 0.212 2081 L C 2.308 179.128 176.870 -0.083 0.000 1.087 2081 L CA 1.914 56.716 54.840 -0.063 0.000 0.757 2081 L CB -0.887 41.155 42.059 -0.028 0.000 0.896 2081 L HN 0.247 nan 8.230 nan 0.000 0.434 2082 A N -1.247 121.499 122.820 -0.123 0.000 1.840 2082 A HA -0.187 4.133 4.320 0.000 0.000 0.214 2082 A C 2.186 179.609 177.584 -0.269 0.000 1.198 2082 A CA 1.294 53.242 52.037 -0.149 0.000 0.608 2082 A CB -0.584 18.332 19.000 -0.140 0.000 0.839 2082 A HN 0.443 nan 8.150 nan 0.000 0.443 2083 E N -0.435 119.553 120.200 -0.353 0.000 2.147 2083 E HA -0.261 4.089 4.350 0.000 0.000 0.199 2083 E C 2.319 178.793 176.600 -0.210 0.000 1.005 2083 E CA 1.546 57.746 56.400 -0.334 0.000 0.810 2083 E CB -0.150 29.320 29.700 -0.384 0.000 0.736 2083 E HN 0.526 nan 8.360 nan 0.000 0.460 2084 R N 0.025 120.429 120.500 -0.160 0.000 2.061 2084 R HA -0.120 4.221 4.340 0.000 0.000 0.230 2084 R C 2.524 178.764 176.300 -0.100 0.000 1.140 2084 R CA 1.027 57.064 56.100 -0.104 0.000 0.940 2084 R CB -0.538 29.719 30.300 -0.072 0.000 0.839 2084 R HN 0.119 nan 8.270 nan 0.000 0.429 2085 L N 1.447 122.612 121.223 -0.097 0.000 2.089 2085 L HA -0.197 4.143 4.340 0.000 0.000 0.213 2085 L C 1.889 178.689 176.870 -0.117 0.000 1.079 2085 L CA 1.719 56.514 54.840 -0.075 0.000 0.758 2085 L CB -0.360 41.679 42.059 -0.033 0.000 0.891 2085 L HN 0.170 nan 8.230 nan 0.000 0.433 2086 L N -1.534 119.564 121.223 -0.209 0.000 2.027 2086 L HA -0.168 4.172 4.340 0.000 0.000 0.206 2086 L C 2.338 179.117 176.870 -0.152 0.000 1.074 2086 L CA 1.752 56.443 54.840 -0.248 0.000 0.745 2086 L CB -0.970 40.857 42.059 -0.386 0.000 0.898 2086 L HN 0.220 nan 8.230 nan 0.000 0.433 2087 T N -0.953 113.523 114.554 -0.130 0.000 2.867 2087 T HA -0.113 4.237 4.350 0.000 0.000 0.268 2087 T C 1.106 175.769 174.700 -0.061 0.000 1.057 2087 T CA 1.282 63.330 62.100 -0.087 0.000 1.136 2087 T CB -0.098 68.725 68.868 -0.075 0.000 0.874 2087 T HN 0.312 nan 8.240 nan 0.000 0.466 2088 D N 0.782 121.147 120.400 -0.057 0.000 2.458 2088 D HA 0.218 4.858 4.640 0.000 0.000 0.252 2088 D C 2.246 178.528 176.300 -0.030 0.000 1.221 2088 D CA 0.171 54.148 54.000 -0.038 0.000 0.985 2088 D CB -0.652 40.128 40.800 -0.033 0.000 1.050 2088 D HN 0.206 nan 8.370 nan 0.000 0.411 2089 I N 1.406 121.960 120.570 -0.026 0.000 2.118 2089 I HA -0.234 3.936 4.170 0.000 0.000 0.241 2089 I C 2.171 178.281 176.117 -0.011 0.000 1.070 2089 I CA 1.065 62.358 61.300 -0.013 0.000 1.327 2089 I CB -0.311 37.687 38.000 -0.003 0.000 1.034 2089 I HN 0.053 nan 8.210 nan 0.000 0.405 2090 I N 0.539 121.095 120.570 -0.022 0.000 2.406 2090 I HA 0.021 4.191 4.170 0.000 0.000 0.249 2090 I C 1.674 177.776 176.117 -0.026 0.000 1.122 2090 I CA 1.119 62.408 61.300 -0.017 0.000 1.431 2090 I CB -1.828 36.151 38.000 -0.034 0.000 1.087 2090 I HN 0.452 nan 8.210 nan 0.000 0.424 2091 G N 2.616 111.391 108.800 -0.041 0.000 2.298 2091 G HA2 -0.239 3.721 3.960 0.000 0.000 0.287 2091 G HA3 -0.239 3.721 3.960 0.000 0.000 0.287 2091 G C -0.134 174.742 174.900 -0.040 0.000 1.075 2091 G CA 0.305 45.383 45.100 -0.037 0.000 0.960 2091 G HN 0.346 nan 8.290 nan 0.000 0.502 2092 L N 0.207 121.393 121.223 -0.061 0.000 2.395 2092 L HA 0.692 5.032 4.340 0.000 0.000 0.269 2092 L C 0.633 177.473 176.870 -0.050 0.000 1.133 2092 L CA -0.864 53.940 54.840 -0.059 0.000 0.812 2092 L CB 1.023 43.025 42.059 -0.095 0.000 1.125 2092 L HN 0.294 nan 8.230 nan 0.000 0.452 2093 D N 3.236 123.615 120.400 -0.035 0.000 2.586 2093 D HA -0.125 4.515 4.640 0.000 0.000 0.234 2093 D C 1.427 177.708 176.300 -0.031 0.000 1.132 2093 D CA 0.175 54.159 54.000 -0.026 0.000 0.860 2093 D CB 0.541 41.331 40.800 -0.017 0.000 1.159 2093 D HN 0.477 nan 8.370 nan 0.000 0.490 2094 I N 3.791 124.345 120.570 -0.027 0.000 2.151 2094 I HA -0.318 3.852 4.170 0.000 0.000 0.243 2094 I C 1.598 177.706 176.117 -0.015 0.000 1.080 2094 I CA 1.137 62.422 61.300 -0.024 0.000 1.339 2094 I CB -1.048 36.941 38.000 -0.019 0.000 1.039 2094 I HN 0.553 nan 8.210 nan 0.000 0.409 2095 N N 1.308 120.003 118.700 -0.010 0.000 2.609 2095 N HA -0.117 4.624 4.740 0.000 0.000 0.190 2095 N C 1.265 176.777 175.510 0.003 0.000 1.157 2095 N CA 0.668 53.716 53.050 -0.002 0.000 0.918 2095 N CB -0.010 38.476 38.487 -0.003 0.000 0.978 2095 N HN 0.565 nan 8.380 nan 0.000 0.448 2096 K N -0.630 119.766 120.400 -0.007 0.000 2.450 2096 K HA 0.187 4.507 4.320 0.000 0.000 0.206 2096 K C 1.569 178.151 176.600 -0.030 0.000 1.148 2096 K CA -0.069 56.213 56.287 -0.008 0.000 1.014 2096 K CB 0.815 33.306 32.500 -0.015 0.000 0.966 2096 K HN -0.154 nan 8.250 nan 0.000 0.566 2097 V N 1.300 121.187 119.914 -0.046 0.000 2.215 2097 V HA -0.330 3.790 4.120 0.000 0.000 0.246 2097 V C 2.109 178.154 176.094 -0.081 0.000 1.047 2097 V CA 2.319 64.559 62.300 -0.099 0.000 0.999 2097 V CB -0.659 31.110 31.823 -0.090 0.000 0.635 2097 V HN 0.368 nan 8.190 nan 0.000 0.450 2098 H N -0.203 118.816 119.070 -0.085 0.000 2.394 2098 H HA -0.232 4.324 4.556 0.000 0.000 0.297 2098 H C 2.119 177.465 175.328 0.028 0.000 1.113 2098 H CA 2.140 58.176 56.048 -0.019 0.000 1.277 2098 H CB -0.157 29.636 29.762 0.052 0.000 1.370 2098 H HN 0.447 nan 8.280 nan 0.000 0.506 2099 D N -0.122 120.366 120.400 0.148 0.000 2.123 2099 D HA -0.142 4.498 4.640 0.000 0.000 0.196 2099 D C 2.120 178.444 176.300 0.039 0.000 0.992 2099 D CA 1.032 55.097 54.000 0.108 0.000 0.833 2099 D CB -0.074 40.770 40.800 0.074 0.000 0.954 2099 D HN 0.466 nan 8.370 nan 0.000 0.455 2100 E N 0.109 120.272 120.200 -0.060 0.000 2.047 2100 E HA -0.088 4.262 4.350 0.000 0.000 0.191 2100 E C 2.022 178.484 176.600 -0.228 0.000 0.987 2100 E CA 0.836 57.141 56.400 -0.159 0.000 0.799 2100 E CB -0.208 29.273 29.700 -0.365 0.000 0.752 2100 E HN 0.201 nan 8.360 nan 0.000 0.449 2101 A N 1.561 124.197 122.820 -0.307 0.000 2.019 2101 A HA -0.191 4.129 4.320 0.000 0.000 0.219 2101 A C 1.900 179.464 177.584 -0.033 0.000 1.164 2101 A CA 1.619 53.482 52.037 -0.290 0.000 0.644 2101 A CB -0.367 18.300 19.000 -0.556 0.000 0.805 2101 A HN 0.126 nan 8.150 nan 0.000 0.449 2102 D N -0.783 119.636 120.400 0.032 0.000 2.310 2102 D HA -0.092 4.548 4.640 0.000 0.000 0.212 2102 D C 2.040 178.435 176.300 0.158 0.000 0.965 2102 D CA 0.856 54.914 54.000 0.097 0.000 0.879 2102 D CB -0.038 40.848 40.800 0.143 0.000 0.921 2102 D HN 0.507 nan 8.370 nan 0.000 0.510 2103 R N -1.391 119.236 120.500 0.211 0.000 2.072 2103 R HA 0.025 4.366 4.340 0.000 0.000 0.214 2103 R C 2.165 178.662 176.300 0.328 0.000 1.168 2103 R CA 0.309 56.607 56.100 0.330 0.000 1.020 2103 R CB -0.184 30.320 30.300 0.339 0.000 0.914 2103 R HN 0.136 nan 8.270 nan 0.000 0.449 2104 W N 2.587 123.876 121.300 -0.018 0.000 2.331 2104 W HA -0.198 4.462 4.660 0.000 0.000 0.291 2104 W C 1.970 178.434 176.519 -0.091 0.000 1.214 2104 W CA 1.458 58.778 57.345 -0.041 0.000 1.228 2104 W CB -0.703 28.724 29.460 -0.055 0.000 1.135 2104 W HN 0.351 nan 8.180 nan 0.000 0.537 2105 E N -0.583 119.644 120.200 0.045 0.000 2.171 2105 E HA -0.261 4.090 4.350 0.000 0.000 0.197 2105 E C 1.234 177.701 176.600 -0.221 0.000 0.997 2105 E CA 1.807 58.115 56.400 -0.152 0.000 0.810 2105 E CB -0.890 28.636 29.700 -0.291 0.000 0.738 2105 E HN 0.366 nan 8.360 nan 0.000 0.467 2106 H N -0.363 118.761 119.070 0.091 0.000 2.539 2106 H HA 0.240 4.796 4.556 0.000 0.000 0.269 2106 H C 0.633 175.974 175.328 0.022 0.000 0.980 2106 H CA 0.310 56.386 56.048 0.047 0.000 1.152 2106 H CB 1.213 31.000 29.762 0.043 0.000 1.407 2106 H HN 0.094 nan 8.280 nan 0.000 0.564 2107 V N 1.041 121.003 119.914 0.079 0.000 3.265 2107 V HA 0.158 4.279 4.120 0.000 0.000 0.346 2107 V C -0.299 175.783 176.094 -0.021 0.000 1.447 2107 V CA -0.032 62.277 62.300 0.015 0.000 1.179 2107 V CB 0.388 32.194 31.823 -0.028 0.000 1.103 2107 V HN 0.167 nan 8.190 nan 0.000 0.530 2108 M N 2.379 121.983 119.600 0.007 0.000 2.072 2108 M HA 0.475 4.955 4.480 0.000 0.000 0.331 2108 M C 0.399 176.701 176.300 0.005 0.000 1.004 2108 M CA -0.187 55.117 55.300 0.006 0.000 0.952 2108 M CB 1.438 34.063 32.600 0.042 0.000 1.511 2108 M HN 0.434 nan 8.290 nan 0.000 0.422 2109 S N 2.862 118.559 115.700 -0.005 0.000 2.580 2109 S HA 0.094 4.565 4.470 0.000 0.000 0.266 2109 S C 0.464 175.065 174.600 0.000 0.000 1.354 2109 S CA -0.314 57.884 58.200 -0.003 0.000 1.008 2109 S CB 0.672 63.867 63.200 -0.009 0.000 0.898 2109 S HN 0.730 nan 8.310 nan 0.000 0.555 2110 D N 0.940 121.340 120.400 0.000 0.000 2.104 2110 D HA -0.102 4.539 4.640 0.000 0.000 0.194 2110 D C 1.920 178.220 176.300 0.000 0.000 0.994 2110 D CA 1.279 55.279 54.000 0.000 0.000 0.830 2110 D CB -0.386 40.414 40.800 -0.000 0.000 0.959 2110 D HN 0.639 nan 8.370 nan 0.000 0.452 2111 E N 0.497 120.697 120.200 -0.001 0.000 2.045 2111 E HA -0.184 4.167 4.350 0.000 0.000 0.212 2111 E C 2.378 178.978 176.600 0.000 0.000 1.039 2111 E CA 0.935 57.334 56.400 -0.002 0.000 0.860 2111 E CB -0.606 29.091 29.700 -0.004 0.000 0.776 2111 E HN 0.114 nan 8.360 nan 0.000 0.467 2112 V N 1.539 121.454 119.914 0.001 0.000 2.332 2112 V HA -0.259 3.861 4.120 0.000 0.000 0.248 2112 V C 2.514 178.614 176.094 0.010 0.000 1.055 2112 V CA 2.103 64.406 62.300 0.006 0.000 1.038 2112 V CB -0.538 31.289 31.823 0.007 0.000 0.651 2112 V HN 0.345 nan 8.190 nan 0.000 0.450 2113 E N 0.206 120.411 120.200 0.008 0.000 2.049 2113 E HA -0.299 4.051 4.350 0.000 0.000 0.198 2113 E C 2.466 179.069 176.600 0.004 0.000 1.007 2113 E CA 1.999 58.403 56.400 0.007 0.000 0.809 2113 E CB -0.052 29.649 29.700 0.003 0.000 0.749 2113 E HN 0.576 nan 8.360 nan 0.000 0.450 2114 R N -0.010 120.491 120.500 0.003 0.000 2.082 2114 R HA -0.168 4.172 4.340 0.000 0.000 0.234 2114 R C 2.574 178.876 176.300 0.003 0.000 1.136 2114 R CA 1.642 57.743 56.100 0.002 0.000 0.935 2114 R CB -0.460 29.841 30.300 0.002 0.000 0.842 2114 R HN 0.004 nan 8.270 nan 0.000 0.430 2115 R N 1.172 121.675 120.500 0.004 0.000 2.136 2115 R HA -0.195 4.145 4.340 0.000 0.000 0.242 2115 R C 2.018 178.322 176.300 0.007 0.000 1.131 2115 R CA 1.711 57.814 56.100 0.005 0.000 0.937 2115 R CB -1.045 29.259 30.300 0.006 0.000 0.863 2115 R HN 0.191 nan 8.270 nan 0.000 0.435 2116 L N -0.166 121.062 121.223 0.009 0.000 2.079 2116 L HA -0.102 4.238 4.340 0.000 0.000 0.210 2116 L C 2.391 179.264 176.870 0.004 0.000 1.081 2116 L CA 1.596 56.442 54.840 0.011 0.000 0.752 2116 L CB -0.737 41.333 42.059 0.018 0.000 0.896 2116 L HN 0.205 nan 8.230 nan 0.000 0.433 2117 V N -0.860 119.055 119.914 0.002 0.000 2.407 2117 V HA -0.311 3.809 4.120 0.000 0.000 0.248 2117 V C 2.506 178.600 176.094 -0.000 0.000 1.055 2117 V CA 1.902 64.201 62.300 -0.001 0.000 1.049 2117 V CB -0.265 31.557 31.823 -0.001 0.000 0.662 2117 V HN 0.535 nan 8.190 nan 0.000 0.455 2118 K N -0.675 119.726 120.400 0.001 0.000 2.031 2118 K HA -0.082 4.238 4.320 0.000 0.000 0.205 2118 K C 2.016 178.616 176.600 0.001 0.000 1.049 2118 K CA 1.523 57.811 56.287 0.001 0.000 0.939 2118 K CB -0.441 32.060 32.500 0.002 0.000 0.717 2118 K HN 0.418 nan 8.250 nan 0.000 0.438 2119 V N 2.484 122.399 119.914 0.003 0.000 2.231 2119 V HA -0.301 3.819 4.120 0.000 0.000 0.248 2119 V C 2.388 178.482 176.094 0.001 0.000 1.054 2119 V CA 1.597 63.899 62.300 0.003 0.000 1.015 2119 V CB -0.541 31.286 31.823 0.007 0.000 0.638 2119 V HN 0.249 nan 8.190 nan 0.000 0.444 2120 L N -0.668 120.554 121.223 -0.001 0.000 1.934 2120 L HA -0.154 4.186 4.340 0.000 0.000 0.227 2120 L C 1.530 178.397 176.870 -0.005 0.000 1.084 2120 L CA 1.841 56.677 54.840 -0.006 0.000 0.790 2120 L CB -1.296 40.757 42.059 -0.010 0.000 0.896 2120 L HN 0.407 nan 8.230 nan 0.000 0.437 2121 K N 0.000 120.397 120.400 -0.005 0.000 2.780 2121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 2121 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 2121 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2121 K HN 0.000 nan 8.250 nan 0.000 0.543