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 3l5q_1_Y DATA FIRST_RESID 2001 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QGHIGAYLIV DATA SEQUENCE AGVDPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLRNY LTPNVREEKQ DATA SEQUENCE KSYKFPRGTT AVLKESIVNI CD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2001 T C 0.000 174.694 174.700 -0.010 0.000 1.109 2001 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2001 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2002 T N 3.849 118.394 114.554 -0.015 0.000 2.809 2002 T HA 0.767 5.117 4.350 0.000 0.000 0.284 2002 T C -0.187 174.512 174.700 -0.002 0.000 0.992 2002 T CA -0.716 61.377 62.100 -0.010 0.000 0.957 2002 T CB 0.361 69.215 68.868 -0.024 0.000 0.942 2002 T HN 0.685 nan 8.240 nan 0.000 0.439 2003 I N 1.082 121.660 120.570 0.013 0.000 2.769 2003 I HA 0.930 5.100 4.170 0.000 0.000 0.298 2003 I C -0.888 175.249 176.117 0.034 0.000 1.128 2003 I CA -1.402 59.911 61.300 0.022 0.000 1.031 2003 I CB 2.186 40.204 38.000 0.031 0.000 1.235 2003 I HN 0.478 nan 8.210 nan 0.000 0.423 2004 V N 1.243 121.180 119.914 0.038 0.000 3.159 2004 V HA 1.043 5.163 4.120 0.000 0.000 0.308 2004 V C -0.395 175.735 176.094 0.059 0.000 1.190 2004 V CA -0.216 62.116 62.300 0.054 0.000 1.037 2004 V CB 1.487 33.345 31.823 0.059 0.000 1.060 2004 V HN 1.179 nan 8.190 nan 0.000 0.437 2005 G N 0.238 109.084 108.800 0.076 0.000 2.571 2005 G HA2 0.713 4.673 3.960 0.000 0.000 0.304 2005 G HA3 0.713 4.673 3.960 0.000 0.000 0.304 2005 G C -1.676 173.301 174.900 0.127 0.000 1.314 2005 G CA -0.840 44.310 45.100 0.082 0.000 0.975 2005 G HN 1.326 nan 8.290 nan 0.000 0.485 2006 V N 1.210 121.224 119.914 0.166 0.000 2.612 2006 V HA 0.382 4.502 4.120 0.000 0.000 0.301 2006 V C -0.166 176.141 176.094 0.355 0.000 1.059 2006 V CA -1.049 61.419 62.300 0.280 0.000 0.886 2006 V CB 1.798 33.798 31.823 0.296 0.000 1.007 2006 V HN 0.767 nan 8.190 nan 0.000 0.426 2007 K N 4.016 124.659 120.400 0.405 0.000 2.249 2007 K HA 0.656 4.976 4.320 0.000 0.000 0.280 2007 K C -0.562 176.373 176.600 0.558 0.000 1.033 2007 K CA -0.187 56.322 56.287 0.370 0.000 0.946 2007 K CB 0.836 33.483 32.500 0.246 0.000 1.005 2007 K HN 0.618 nan 8.250 nan 0.000 0.469 2008 F N 1.028 121.080 119.950 0.170 0.000 2.746 2008 F HA 0.395 4.922 4.527 0.000 0.000 0.378 2008 F C 1.269 177.116 175.800 0.079 0.000 1.165 2008 F CA -1.161 56.910 58.000 0.118 0.000 1.089 2008 F CB 0.213 39.246 39.000 0.054 0.000 1.439 2008 F HN 0.472 nan 8.300 nan 0.000 0.516 2009 N N 0.366 119.120 118.700 0.090 0.000 2.120 2009 N HA -0.179 4.561 4.740 0.000 0.000 0.188 2009 N C 0.279 175.684 175.510 -0.175 0.000 1.024 2009 N CA 1.809 54.848 53.050 -0.019 0.000 0.852 2009 N CB -0.668 37.848 38.487 0.048 0.000 1.003 2009 N HN 0.709 nan 8.380 nan 0.000 0.424 2010 N N 0.020 118.517 118.700 -0.338 0.000 2.467 2010 N HA 0.373 5.113 4.740 0.000 0.000 0.278 2010 N C -0.377 174.773 175.510 -0.601 0.000 1.306 2010 N CA 0.202 53.058 53.050 -0.322 0.000 0.905 2010 N CB 0.518 38.936 38.487 -0.115 0.000 1.236 2010 N HN 0.516 nan 8.380 nan 0.000 0.509 2011 G N -1.170 107.084 108.800 -0.910 0.000 2.441 2011 G HA2 0.300 4.260 3.960 0.000 0.000 0.222 2011 G HA3 0.300 4.260 3.960 0.000 0.000 0.222 2011 G C -1.987 172.438 174.900 -0.793 0.000 1.254 2011 G CA 0.039 44.632 45.100 -0.845 0.000 0.959 2011 G HN 0.407 nan 8.290 nan 0.000 0.474 2012 V N -1.213 118.519 119.914 -0.303 0.000 3.177 2012 V HA 0.715 4.835 4.120 0.000 0.000 0.287 2012 V C -1.459 174.837 176.094 0.337 0.000 1.465 2012 V CA 0.025 62.407 62.300 0.137 0.000 1.020 2012 V CB 1.766 33.589 31.823 -0.001 0.000 1.152 2012 V HN 1.998 nan 8.190 nan 0.000 0.448 2013 V N 6.951 127.039 119.914 0.290 0.000 2.789 2013 V HA 0.828 4.948 4.120 0.000 0.000 0.311 2013 V C -0.931 175.201 176.094 0.062 0.000 1.073 2013 V CA -0.238 62.135 62.300 0.122 0.000 0.921 2013 V CB 1.827 33.661 31.823 0.019 0.000 1.009 2013 V HN 1.090 nan 8.190 nan 0.000 0.426 2014 I N 4.269 124.845 120.570 0.010 0.000 2.647 2014 I HA 1.047 5.217 4.170 0.000 0.000 0.295 2014 I C -0.527 175.584 176.117 -0.009 0.000 1.078 2014 I CA -0.572 60.740 61.300 0.020 0.000 1.048 2014 I CB 2.048 40.077 38.000 0.047 0.000 1.239 2014 I HN 0.877 nan 8.210 nan 0.000 0.421 2015 A N 3.945 126.767 122.820 0.004 0.000 2.515 2015 A HA 1.039 5.359 4.320 0.000 0.000 0.296 2015 A C -0.996 176.592 177.584 0.006 0.000 1.094 2015 A CA -0.235 51.796 52.037 -0.009 0.000 0.718 2015 A CB 1.768 20.756 19.000 -0.021 0.000 1.307 2015 A HN 1.604 nan 8.150 nan 0.000 0.408 2016 A N 0.395 123.215 122.820 0.000 0.000 2.602 2016 A HA 0.739 5.059 4.320 0.000 0.000 0.290 2016 A C -0.886 176.686 177.584 -0.019 0.000 1.114 2016 A CA -0.051 51.984 52.037 -0.004 0.000 0.683 2016 A CB 0.906 19.907 19.000 0.001 0.000 1.281 2016 A HN 1.073 nan 8.150 nan 0.000 0.416 2017 D N -1.070 119.312 120.400 -0.031 0.000 2.507 2017 D HA 0.431 5.071 4.640 0.000 0.000 0.280 2017 D C 0.516 176.795 176.300 -0.036 0.000 1.219 2017 D CA 0.549 54.517 54.000 -0.054 0.000 1.085 2017 D CB 1.215 41.968 40.800 -0.078 0.000 1.134 2017 D HN 0.792 nan 8.370 nan 0.000 0.583 2018 T N -3.593 110.936 114.554 -0.042 0.000 3.332 2018 T HA 0.169 4.519 4.350 0.000 0.000 0.304 2018 T C 0.303 174.993 174.700 -0.017 0.000 0.971 2018 T CA -0.696 61.391 62.100 -0.022 0.000 0.954 2018 T CB -0.057 68.798 68.868 -0.021 0.000 1.175 2018 T HN 0.461 nan 8.240 nan 0.000 0.519 2019 R N 1.019 121.506 120.500 -0.022 0.000 2.255 2019 R HA 0.657 4.997 4.340 0.000 0.000 0.326 2019 R C -1.145 175.155 176.300 -0.001 0.000 0.986 2019 R CA -0.324 55.767 56.100 -0.015 0.000 0.847 2019 R CB 1.233 31.517 30.300 -0.026 0.000 1.111 2019 R HN 0.151 nan 8.270 nan 0.000 0.452 2020 S N 2.589 118.294 115.700 0.008 0.000 2.456 2020 S HA 0.255 4.725 4.470 0.000 0.000 0.316 2020 S C -0.755 173.854 174.600 0.015 0.000 1.089 2020 S CA -0.528 57.682 58.200 0.017 0.000 1.101 2020 S CB 1.188 64.403 63.200 0.027 0.000 0.995 2020 S HN 0.665 nan 8.310 nan 0.000 0.468 2021 T N 3.248 117.811 114.554 0.014 0.000 2.758 2021 T HA 0.459 4.809 4.350 0.000 0.000 0.285 2021 T C -0.629 174.080 174.700 0.016 0.000 0.981 2021 T CA -0.776 61.332 62.100 0.013 0.000 0.965 2021 T CB 0.866 69.740 68.868 0.009 0.000 0.927 2021 T HN 0.631 nan 8.240 nan 0.000 0.448 2022 Q N 3.627 123.436 119.800 0.016 0.000 2.421 2022 Q HA 0.487 4.827 4.340 0.000 0.000 0.242 2022 Q C 1.261 177.269 176.000 0.014 0.000 1.024 2022 Q CA -0.360 55.453 55.803 0.016 0.000 0.891 2022 Q CB 0.977 29.724 28.738 0.016 0.000 1.222 2022 Q HN 1.214 nan 8.270 nan 0.000 0.483 2023 G N 4.498 113.306 108.800 0.014 0.000 2.565 2023 G HA2 -0.308 3.652 3.960 0.000 0.000 0.295 2023 G HA3 -0.308 3.652 3.960 0.000 0.000 0.295 2023 G C -1.729 173.178 174.900 0.011 0.000 1.165 2023 G CA 0.091 45.199 45.100 0.013 0.000 0.977 2023 G HN 0.622 nan 8.290 nan 0.000 0.546 2024 P HA 0.399 nan 4.420 nan 0.000 0.264 2024 P C 0.505 177.812 177.300 0.011 0.000 1.259 2024 P CA 0.100 63.206 63.100 0.011 0.000 0.841 2024 P CB 0.425 32.132 31.700 0.011 0.000 1.232 2025 I N 0.128 120.704 120.570 0.011 0.000 2.566 2025 I HA 0.198 4.368 4.170 0.000 0.000 0.303 2025 I C 0.189 176.312 176.117 0.010 0.000 0.983 2025 I CA -1.061 60.245 61.300 0.010 0.000 1.235 2025 I CB 2.047 40.053 38.000 0.010 0.000 1.386 2025 I HN -0.354 nan 8.210 nan 0.000 0.494 2026 V N 5.103 125.023 119.914 0.009 0.000 2.318 2026 V HA 0.331 4.451 4.120 0.000 0.000 0.271 2026 V C 1.001 177.101 176.094 0.010 0.000 1.030 2026 V CA -0.210 62.095 62.300 0.009 0.000 0.844 2026 V CB 0.825 32.652 31.823 0.007 0.000 1.015 2026 V HN 1.004 nan 8.190 nan 0.000 0.460 2027 A N 3.531 126.358 122.820 0.012 0.000 1.878 2027 A HA 0.100 4.420 4.320 0.000 0.000 0.213 2027 A C 0.909 178.502 177.584 0.015 0.000 1.192 2027 A CA 0.732 52.777 52.037 0.014 0.000 0.619 2027 A CB 0.030 19.040 19.000 0.017 0.000 0.837 2027 A HN 0.660 nan 8.150 nan 0.000 0.446 2028 D N -0.959 119.451 120.400 0.016 0.000 2.391 2028 D HA 0.428 5.068 4.640 0.000 0.000 0.245 2028 D C 0.167 176.473 176.300 0.011 0.000 1.069 2028 D CA -0.295 53.715 54.000 0.017 0.000 0.831 2028 D CB 1.466 42.281 40.800 0.024 0.000 1.204 2028 D HN 0.105 nan 8.370 nan 0.000 0.503 2029 K N 1.622 122.027 120.400 0.008 0.000 2.444 2029 K HA 0.113 4.433 4.320 0.000 0.000 0.193 2029 K C 0.391 176.990 176.600 -0.002 0.000 1.024 2029 K CA 0.200 56.487 56.287 0.001 0.000 1.077 2029 K CB 0.268 32.768 32.500 0.000 0.000 0.833 2029 K HN 0.287 nan 8.250 nan 0.000 0.517 2030 N N 0.900 119.604 118.700 0.007 0.000 2.785 2030 N HA 0.060 4.800 4.740 0.000 0.000 0.224 2030 N C -1.415 174.109 175.510 0.023 0.000 1.448 2030 N CA -0.429 52.626 53.050 0.008 0.000 0.748 2030 N CB 0.541 39.031 38.487 0.006 0.000 1.385 2030 N HN 0.131 nan 8.380 nan 0.000 0.538 2031 C N 0.540 119.856 119.300 0.027 0.000 2.376 2031 C HA 0.918 5.378 4.460 0.000 0.000 0.335 2031 C C 1.005 176.020 174.990 0.042 0.000 1.229 2031 C CA -0.637 58.407 59.018 0.044 0.000 1.867 2031 C CB 0.274 28.043 27.740 0.049 0.000 2.319 2031 C HN 0.531 nan 8.230 nan 0.000 0.515 2032 A N 3.054 125.912 122.820 0.062 0.000 2.363 2032 A HA 0.506 4.826 4.320 0.000 0.000 0.270 2032 A C 0.792 178.353 177.584 -0.040 0.000 1.121 2032 A CA -0.472 51.600 52.037 0.059 0.000 0.800 2032 A CB 0.289 19.384 19.000 0.159 0.000 1.052 2032 A HN 0.964 nan 8.150 nan 0.000 0.493 2033 K N 1.643 121.991 120.400 -0.087 0.000 2.372 2033 K HA 0.174 4.494 4.320 0.000 0.000 0.200 2033 K C -0.809 175.563 176.600 -0.381 0.000 1.022 2033 K CA -0.223 55.936 56.287 -0.214 0.000 1.125 2033 K CB 0.140 32.601 32.500 -0.064 0.000 0.855 2033 K HN 0.414 nan 8.250 nan 0.000 0.524 2034 L N 2.544 123.622 121.223 -0.242 0.000 2.255 2034 L HA 0.204 4.544 4.340 0.000 0.000 0.289 2034 L C -0.437 176.362 176.870 -0.118 0.000 1.046 2034 L CA -0.243 54.547 54.840 -0.082 0.000 0.816 2034 L CB 0.203 42.376 42.059 0.190 0.000 1.197 2034 L HN 0.109 nan 8.230 nan 0.000 0.427 2035 H N 3.564 122.721 119.070 0.144 0.000 2.492 2035 H HA 0.435 4.991 4.556 0.000 0.000 0.345 2035 H C -0.356 174.874 175.328 -0.163 0.000 1.136 2035 H CA -0.611 55.432 56.048 -0.010 0.000 1.202 2035 H CB 1.958 31.704 29.762 -0.026 0.000 1.524 2035 H HN 0.423 nan 8.280 nan 0.000 0.506 2036 R N 3.020 123.297 120.500 -0.373 0.000 2.294 2036 R HA 0.304 4.644 4.340 0.000 0.000 0.319 2036 R C 0.314 176.312 176.300 -0.504 0.000 0.984 2036 R CA -0.241 55.297 56.100 -0.937 0.000 0.861 2036 R CB 0.441 29.892 30.300 -1.416 0.000 1.104 2036 R HN 0.632 nan 8.270 nan 0.000 0.451 2037 I N 1.186 121.499 120.570 -0.429 0.000 3.039 2037 I HA 0.039 4.209 4.170 0.000 0.000 0.270 2037 I C 0.649 176.631 176.117 -0.224 0.000 1.150 2037 I CA 0.310 61.464 61.300 -0.242 0.000 1.448 2037 I CB 0.573 38.492 38.000 -0.136 0.000 1.197 2037 I HN 0.581 nan 8.210 nan 0.000 0.450 2038 S N -0.710 114.837 115.700 -0.256 0.000 2.638 2038 S HA 0.413 4.883 4.470 0.000 0.000 0.274 2038 S C -2.323 172.155 174.600 -0.203 0.000 1.157 2038 S CA -1.192 56.907 58.200 -0.169 0.000 0.826 2038 S CB 1.528 64.686 63.200 -0.069 0.000 1.139 2038 S HN -0.272 nan 8.310 nan 0.000 0.474 2039 P HA -0.115 nan 4.420 nan 0.000 0.217 2039 P C 0.101 177.494 177.300 0.155 0.000 1.162 2039 P CA 1.799 64.902 63.100 0.006 0.000 0.901 2039 P CB 0.005 31.732 31.700 0.044 0.000 0.793 2040 K N -1.399 119.085 120.400 0.139 0.000 2.726 2040 K HA 0.325 4.645 4.320 0.000 0.000 0.209 2040 K C -0.093 176.647 176.600 0.233 0.000 1.082 2040 K CA -0.080 56.352 56.287 0.243 0.000 1.081 2040 K CB 0.381 32.971 32.500 0.149 0.000 0.830 2040 K HN 0.170 nan 8.250 nan 0.000 0.470 2041 I N 1.118 121.785 120.570 0.161 0.000 2.493 2041 I HA 0.307 4.477 4.170 0.000 0.000 0.279 2041 I C -1.276 174.874 176.117 0.055 0.000 1.045 2041 I CA -0.758 60.619 61.300 0.128 0.000 1.106 2041 I CB 0.807 38.828 38.000 0.036 0.000 1.216 2041 I HN 0.033 nan 8.210 nan 0.000 0.459 2042 W N 5.877 127.178 121.300 0.002 0.000 2.736 2042 W HA 0.737 5.397 4.660 0.000 0.000 0.355 2042 W C -0.255 176.272 176.519 0.013 0.000 1.102 2042 W CA -0.679 56.663 57.345 -0.004 0.000 1.164 2042 W CB 1.638 31.085 29.460 -0.021 0.000 1.422 2042 W HN 0.529 nan 8.180 nan 0.000 0.572 2043 C N 0.053 119.508 119.300 0.257 0.000 3.086 2043 C HA 0.945 5.405 4.460 0.000 0.000 0.311 2043 C C -0.475 174.610 174.990 0.159 0.000 1.260 2043 C CA -1.185 57.936 59.018 0.172 0.000 1.426 2043 C CB 0.747 28.561 27.740 0.123 0.000 1.826 2043 C HN 1.012 nan 8.230 nan 0.000 0.474 2044 A N 1.388 124.277 122.820 0.116 0.000 2.276 2044 A HA 0.845 5.165 4.320 0.000 0.000 0.316 2044 A C 0.282 177.927 177.584 0.102 0.000 1.229 2044 A CA 0.331 52.414 52.037 0.078 0.000 0.851 2044 A CB 0.434 19.469 19.000 0.058 0.000 1.165 2044 A HN 2.141 nan 8.150 nan 0.000 0.513 2045 G N 0.794 109.658 108.800 0.107 0.000 2.368 2045 G HA2 0.667 4.627 3.960 0.000 0.000 0.320 2045 G HA3 0.667 4.627 3.960 0.000 0.000 0.320 2045 G C -0.373 174.602 174.900 0.125 0.000 1.158 2045 G CA 0.252 45.459 45.100 0.178 0.000 0.912 2045 G HN 1.501 nan 8.290 nan 0.000 0.456 2046 A N 1.537 124.438 122.820 0.135 0.000 2.427 2046 A HA 1.019 5.339 4.320 0.000 0.000 0.298 2046 A C 0.390 178.074 177.584 0.167 0.000 1.036 2046 A CA 0.259 52.364 52.037 0.113 0.000 0.701 2046 A CB 1.481 20.526 19.000 0.074 0.000 1.250 2046 A HN 2.407 nan 8.150 nan 0.000 0.412 2047 G N 0.044 108.917 108.800 0.122 0.000 2.225 2047 G HA2 0.293 4.253 3.960 0.000 0.000 0.203 2047 G HA3 0.293 4.253 3.960 0.000 0.000 0.203 2047 G C -0.240 174.728 174.900 0.114 0.000 1.335 2047 G CA -0.116 45.079 45.100 0.159 0.000 1.183 2047 G HN 1.280 nan 8.290 nan 0.000 0.488 2048 T N 2.303 116.928 114.554 0.118 0.000 2.765 2048 T HA 0.442 4.792 4.350 0.000 0.000 0.284 2048 T C 1.833 176.574 174.700 0.068 0.000 0.946 2048 T CA 1.153 63.300 62.100 0.077 0.000 1.185 2048 T CB 0.916 69.822 68.868 0.064 0.000 0.887 2048 T HN 1.651 nan 8.240 nan 0.000 0.532 2049 A N 4.561 127.419 122.820 0.063 0.000 1.894 2049 A HA -0.207 4.113 4.320 0.000 0.000 0.220 2049 A C 2.605 180.218 177.584 0.047 0.000 1.237 2049 A CA 2.293 54.371 52.037 0.068 0.000 0.660 2049 A CB -1.293 17.742 19.000 0.058 0.000 0.835 2049 A HN 0.963 nan 8.150 nan 0.000 0.461 2050 A N -0.947 121.889 122.820 0.027 0.000 1.940 2050 A HA -0.197 4.123 4.320 0.000 0.000 0.219 2050 A C 1.765 179.335 177.584 -0.024 0.000 1.176 2050 A CA 2.075 54.112 52.037 0.001 0.000 0.631 2050 A CB -0.580 18.422 19.000 0.003 0.000 0.814 2050 A HN 0.532 nan 8.150 nan 0.000 0.446 2051 D N -0.770 119.623 120.400 -0.011 0.000 2.194 2051 D HA -0.079 4.561 4.640 0.000 0.000 0.204 2051 D C 2.352 178.620 176.300 -0.053 0.000 0.964 2051 D CA 1.866 55.846 54.000 -0.033 0.000 0.846 2051 D CB -0.576 40.212 40.800 -0.019 0.000 0.962 2051 D HN 0.626 nan 8.370 nan 0.000 0.490 2052 T N -1.017 113.523 114.554 -0.024 0.000 2.821 2052 T HA -0.161 4.189 4.350 0.000 0.000 0.267 2052 T C 1.873 176.426 174.700 -0.246 0.000 1.046 2052 T CA 1.297 63.371 62.100 -0.043 0.000 1.139 2052 T CB -0.022 68.906 68.868 0.100 0.000 0.871 2052 T HN -0.068 nan 8.240 nan 0.000 0.454 2053 E N 2.130 122.164 120.200 -0.277 0.000 2.015 2053 E HA 0.111 4.461 4.350 0.000 0.000 0.191 2053 E C 2.447 178.893 176.600 -0.257 0.000 0.991 2053 E CA 1.475 57.631 56.400 -0.407 0.000 0.802 2053 E CB -0.985 28.583 29.700 -0.220 0.000 0.759 2053 E HN 0.556 nan 8.360 nan 0.000 0.447 2054 A N 0.263 122.989 122.820 -0.157 0.000 1.883 2054 A HA -0.162 4.158 4.320 0.000 0.000 0.217 2054 A C 2.539 180.038 177.584 -0.142 0.000 1.186 2054 A CA 1.782 53.744 52.037 -0.125 0.000 0.624 2054 A CB -1.050 17.898 19.000 -0.087 0.000 0.822 2054 A HN 0.255 nan 8.150 nan 0.000 0.444 2055 V N -0.601 119.231 119.914 -0.136 0.000 2.970 2055 V HA -0.124 3.996 4.120 0.000 0.000 0.260 2055 V C 2.496 178.494 176.094 -0.158 0.000 1.100 2055 V CA 2.369 64.585 62.300 -0.141 0.000 1.122 2055 V CB -0.555 31.218 31.823 -0.082 0.000 0.721 2055 V HN 0.667 nan 8.190 nan 0.000 0.483 2056 T N -0.934 113.513 114.554 -0.179 0.000 2.814 2056 T HA -0.129 4.221 4.350 0.000 0.000 0.254 2056 T C 1.786 176.380 174.700 -0.176 0.000 1.037 2056 T CA 1.239 63.231 62.100 -0.179 0.000 1.143 2056 T CB -0.085 68.636 68.868 -0.246 0.000 0.866 2056 T HN 0.505 nan 8.240 nan 0.000 0.431 2057 Q N 0.294 119.984 119.800 -0.184 0.000 2.173 2057 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 2057 Q C 2.181 178.098 176.000 -0.139 0.000 0.989 2057 Q CA 1.362 57.075 55.803 -0.150 0.000 0.872 2057 Q CB -0.292 28.367 28.738 -0.131 0.000 0.909 2057 Q HN 0.326 nan 8.270 nan 0.000 0.420 2058 L N 0.054 121.183 121.223 -0.157 0.000 2.013 2058 L HA -0.103 4.237 4.340 0.000 0.000 0.204 2058 L C 1.914 178.681 176.870 -0.172 0.000 1.081 2058 L CA 1.425 56.162 54.840 -0.172 0.000 0.751 2058 L CB -0.707 41.211 42.059 -0.235 0.000 0.901 2058 L HN 0.061 nan 8.230 nan 0.000 0.440 2059 I N 0.974 121.427 120.570 -0.194 0.000 2.381 2059 I HA -0.216 3.954 4.170 0.000 0.000 0.255 2059 I C 2.407 178.448 176.117 -0.127 0.000 1.140 2059 I CA 1.507 62.709 61.300 -0.164 0.000 1.404 2059 I CB -1.601 36.310 38.000 -0.148 0.000 1.075 2059 I HN 0.465 nan 8.210 nan 0.000 0.433 2060 G N -1.497 107.226 108.800 -0.127 0.000 2.408 2060 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 2060 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 2060 G C 1.751 176.593 174.900 -0.097 0.000 1.156 2060 G CA 0.831 45.860 45.100 -0.118 0.000 0.793 2060 G HN 0.451 nan 8.290 nan 0.000 0.535 2061 S N 1.158 116.800 115.700 -0.095 0.000 2.343 2061 S HA -0.160 4.310 4.470 0.000 0.000 0.219 2061 S C 2.339 176.907 174.600 -0.054 0.000 1.033 2061 S CA 1.698 59.855 58.200 -0.072 0.000 1.014 2061 S CB -0.451 62.705 63.200 -0.074 0.000 0.915 2061 S HN 0.311 nan 8.310 nan 0.000 0.435 2062 N N 1.614 120.273 118.700 -0.069 0.000 2.094 2062 N HA -0.054 4.687 4.740 0.000 0.000 0.191 2062 N C 1.746 177.242 175.510 -0.024 0.000 1.023 2062 N CA 1.400 54.418 53.050 -0.054 0.000 0.857 2062 N CB -0.617 37.817 38.487 -0.089 0.000 1.013 2062 N HN 0.407 nan 8.380 nan 0.000 0.426 2063 I N 1.385 121.926 120.570 -0.047 0.000 2.493 2063 I HA -0.173 3.997 4.170 0.000 0.000 0.254 2063 I C 2.239 178.376 176.117 0.033 0.000 1.160 2063 I CA 0.911 62.198 61.300 -0.021 0.000 1.445 2063 I CB -0.393 37.575 38.000 -0.055 0.000 1.086 2063 I HN 0.310 nan 8.210 nan 0.000 0.433 2064 E N 0.948 121.150 120.200 0.003 0.000 2.046 2064 E HA -0.196 4.154 4.350 0.000 0.000 0.190 2064 E C 2.380 179.003 176.600 0.039 0.000 0.982 2064 E CA 0.827 57.233 56.400 0.010 0.000 0.800 2064 E CB -0.002 29.687 29.700 -0.018 0.000 0.756 2064 E HN 0.421 nan 8.360 nan 0.000 0.449 2065 L N 0.559 121.808 121.223 0.043 0.000 2.191 2065 L HA -0.183 4.157 4.340 0.000 0.000 0.212 2065 L C 2.806 179.740 176.870 0.107 0.000 1.103 2065 L CA 1.128 56.005 54.840 0.062 0.000 0.769 2065 L CB -0.536 41.551 42.059 0.046 0.000 0.908 2065 L HN 0.359 nan 8.230 nan 0.000 0.438 2066 H N -0.908 118.167 119.070 0.009 0.000 2.415 2066 H HA -0.094 4.462 4.556 0.000 0.000 0.297 2066 H C 2.378 177.736 175.328 0.050 0.000 1.048 2066 H CA 1.367 57.425 56.048 0.015 0.000 1.365 2066 H CB 0.430 30.176 29.762 -0.026 0.000 1.421 2066 H HN 0.269 nan 8.280 nan 0.000 0.533 2067 S N -0.007 115.763 115.700 0.117 0.000 2.500 2067 S HA -0.069 4.401 4.470 0.000 0.000 0.239 2067 S C 1.843 176.451 174.600 0.013 0.000 0.989 2067 S CA 0.606 58.839 58.200 0.054 0.000 0.951 2067 S CB -0.108 63.131 63.200 0.064 0.000 0.759 2067 S HN 0.261 nan 8.310 nan 0.000 0.523 2068 L N -0.404 120.834 121.223 0.024 0.000 2.316 2068 L HA 0.358 4.698 4.340 0.000 0.000 0.207 2068 L C 1.953 178.835 176.870 0.021 0.000 1.070 2068 L CA 1.009 55.860 54.840 0.019 0.000 0.820 2068 L CB -1.156 40.920 42.059 0.028 0.000 0.992 2068 L HN 0.380 nan 8.230 nan 0.000 0.466 2069 Y N 0.653 120.890 120.300 -0.105 0.000 2.200 2069 Y HA -0.244 4.306 4.550 0.000 0.000 0.290 2069 Y C 2.507 178.322 175.900 -0.142 0.000 1.137 2069 Y CA 2.077 60.106 58.100 -0.118 0.000 1.163 2069 Y CB -0.020 38.354 38.460 -0.144 0.000 0.988 2069 Y HN 0.312 nan 8.280 nan 0.000 0.518 2070 T N -3.806 110.750 114.554 0.004 0.000 3.107 2070 T HA 0.093 4.443 4.350 0.000 0.000 0.249 2070 T C 0.819 175.496 174.700 -0.038 0.000 1.096 2070 T CA 0.467 62.540 62.100 -0.044 0.000 1.012 2070 T CB -0.513 68.259 68.868 -0.160 0.000 0.977 2070 T HN 0.256 nan 8.240 nan 0.000 0.527 2071 S N 0.646 116.325 115.700 -0.035 0.000 3.581 2071 S HA -0.170 4.300 4.470 0.000 0.000 0.354 2071 S C 0.077 174.672 174.600 -0.009 0.000 1.059 2071 S CA 0.483 58.669 58.200 -0.024 0.000 1.060 2071 S CB -1.672 61.508 63.200 -0.033 0.000 0.908 2071 S HN 0.796 nan 8.310 nan 0.000 0.475 2072 R N 0.262 120.762 120.500 -0.001 0.000 2.673 2072 R HA 0.310 4.650 4.340 0.000 0.000 0.281 2072 R C -0.625 175.696 176.300 0.036 0.000 0.991 2072 R CA -0.895 55.215 56.100 0.018 0.000 0.896 2072 R CB 1.085 31.398 30.300 0.023 0.000 1.201 2072 R HN 0.164 nan 8.270 nan 0.000 0.457 2073 E N 3.083 123.306 120.200 0.040 0.000 2.414 2073 E HA 0.069 4.419 4.350 0.000 0.000 0.263 2073 E C -2.147 174.492 176.600 0.066 0.000 1.000 2073 E CA -1.280 55.148 56.400 0.047 0.000 0.914 2073 E CB 0.540 30.266 29.700 0.043 0.000 0.948 2073 E HN 0.234 nan 8.360 nan 0.000 0.444 2074 P HA 0.128 nan 4.420 nan 0.000 0.276 2074 P C -0.446 176.895 177.300 0.068 0.000 1.230 2074 P CA 0.145 63.291 63.100 0.076 0.000 0.776 2074 P CB 0.624 32.354 31.700 0.050 0.000 0.888 2075 R N 1.886 122.426 120.500 0.066 0.000 2.474 2075 R HA 0.290 4.630 4.340 0.000 0.000 0.295 2075 R C 1.119 177.452 176.300 0.055 0.000 0.980 2075 R CA -0.905 55.236 56.100 0.069 0.000 0.934 2075 R CB 1.066 31.400 30.300 0.057 0.000 1.101 2075 R HN 0.161 nan 8.270 nan 0.000 0.469 2076 V N 2.355 122.323 119.914 0.091 0.000 2.287 2076 V HA -0.237 3.883 4.120 0.000 0.000 0.248 2076 V C 2.263 178.410 176.094 0.088 0.000 1.053 2076 V CA 2.241 64.600 62.300 0.098 0.000 1.027 2076 V CB -0.365 31.537 31.823 0.132 0.000 0.646 2076 V HN 0.750 nan 8.190 nan 0.000 0.447 2077 V N -0.847 119.081 119.914 0.023 0.000 2.867 2077 V HA -0.208 3.912 4.120 0.000 0.000 0.260 2077 V C 2.239 178.301 176.094 -0.054 0.000 1.099 2077 V CA 2.495 64.787 62.300 -0.013 0.000 1.122 2077 V CB -0.152 31.608 31.823 -0.104 0.000 0.708 2077 V HN 0.584 nan 8.190 nan 0.000 0.490 2078 S N 0.728 116.401 115.700 -0.045 0.000 2.345 2078 S HA 0.061 4.531 4.470 0.000 0.000 0.219 2078 S C 2.219 176.767 174.600 -0.087 0.000 1.031 2078 S CA 1.352 59.497 58.200 -0.091 0.000 0.984 2078 S CB -0.567 62.561 63.200 -0.120 0.000 0.874 2078 S HN 0.910 nan 8.310 nan 0.000 0.451 2079 A N 1.067 123.858 122.820 -0.048 0.000 2.024 2079 A HA -0.056 4.264 4.320 0.000 0.000 0.220 2079 A C 2.090 179.657 177.584 -0.029 0.000 1.164 2079 A CA 1.183 53.195 52.037 -0.042 0.000 0.643 2079 A CB -0.603 18.389 19.000 -0.013 0.000 0.806 2079 A HN 0.417 nan 8.150 nan 0.000 0.451 2080 L N -0.994 120.220 121.223 -0.014 0.000 1.988 2080 L HA -0.149 4.191 4.340 0.000 0.000 0.207 2080 L C 2.548 179.368 176.870 -0.083 0.000 1.071 2080 L CA 2.424 57.239 54.840 -0.042 0.000 0.744 2080 L CB -0.507 41.487 42.059 -0.108 0.000 0.893 2080 L HN 0.396 nan 8.230 nan 0.000 0.433 2081 Q N -0.924 118.813 119.800 -0.104 0.000 2.181 2081 Q HA -0.207 4.133 4.340 0.000 0.000 0.205 2081 Q C 2.008 177.968 176.000 -0.066 0.000 0.980 2081 Q CA 2.192 57.936 55.803 -0.098 0.000 0.862 2081 Q CB -0.153 28.523 28.738 -0.105 0.000 0.905 2081 Q HN 0.568 nan 8.270 nan 0.000 0.429 2082 M N -1.320 118.237 119.600 -0.072 0.000 2.236 2082 M HA -0.059 4.421 4.480 0.000 0.000 0.266 2082 M C 1.832 178.119 176.300 -0.022 0.000 1.070 2082 M CA 0.944 56.208 55.300 -0.060 0.000 1.137 2082 M CB -0.126 32.413 32.600 -0.103 0.000 1.378 2082 M HN 0.158 nan 8.290 nan 0.000 0.426 2083 L N 0.453 121.658 121.223 -0.030 0.000 2.005 2083 L HA -0.206 4.134 4.340 0.000 0.000 0.207 2083 L C 2.634 179.524 176.870 0.033 0.000 1.072 2083 L CA 1.416 56.255 54.840 -0.002 0.000 0.744 2083 L CB -0.593 41.454 42.059 -0.021 0.000 0.895 2083 L HN 0.270 nan 8.230 nan 0.000 0.433 2084 K N 0.245 120.645 120.400 0.000 0.000 2.032 2084 K HA -0.304 4.016 4.320 0.000 0.000 0.218 2084 K C 2.043 178.685 176.600 0.070 0.000 1.054 2084 K CA 2.135 58.424 56.287 0.003 0.000 0.941 2084 K CB -0.176 32.290 32.500 -0.056 0.000 0.720 2084 K HN 0.291 nan 8.250 nan 0.000 0.449 2085 Q N -1.472 118.373 119.800 0.075 0.000 2.297 2085 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 2085 Q C 1.890 178.010 176.000 0.200 0.000 0.962 2085 Q CA 1.247 57.133 55.803 0.140 0.000 0.879 2085 Q CB -0.005 28.786 28.738 0.088 0.000 0.947 2085 Q HN 0.519 nan 8.270 nan 0.000 0.462 2086 H N 0.476 119.583 119.070 0.061 0.000 2.343 2086 H HA 0.016 4.572 4.556 0.000 0.000 0.303 2086 H C 1.708 177.084 175.328 0.080 0.000 1.068 2086 H CA 1.243 57.322 56.048 0.051 0.000 1.359 2086 H CB -0.001 29.735 29.762 -0.044 0.000 1.402 2086 H HN 0.101 nan 8.280 nan 0.000 0.515 2087 L N -0.822 120.442 121.223 0.069 0.000 2.131 2087 L HA -0.159 4.181 4.340 0.000 0.000 0.210 2087 L C 2.015 178.941 176.870 0.093 0.000 1.092 2087 L CA 1.133 55.971 54.840 -0.003 0.000 0.759 2087 L CB -0.391 41.670 42.059 0.003 0.000 0.903 2087 L HN 0.295 nan 8.230 nan 0.000 0.435 2088 F N 0.757 120.710 119.950 0.004 0.000 2.335 2088 F HA -0.109 4.418 4.527 0.000 0.000 0.296 2088 F C 2.477 178.300 175.800 0.037 0.000 1.091 2088 F CA 1.116 59.130 58.000 0.025 0.000 1.399 2088 F CB -0.151 38.861 39.000 0.020 0.000 1.067 2088 F HN -0.137 nan 8.300 nan 0.000 0.520 2089 K N -0.527 119.862 120.400 -0.018 0.000 2.113 2089 K HA -0.247 4.073 4.320 0.000 0.000 0.208 2089 K C 0.666 177.146 176.600 -0.201 0.000 1.047 2089 K CA 1.738 57.954 56.287 -0.119 0.000 0.928 2089 K CB -0.463 32.059 32.500 0.037 0.000 0.716 2089 K HN 0.396 nan 8.250 nan 0.000 0.446 2090 Y N 1.488 121.640 120.300 -0.246 0.000 2.801 2090 Y HA 0.103 4.653 4.550 0.000 0.000 0.340 2090 Y C -0.146 175.696 175.900 -0.098 0.000 1.088 2090 Y CA -0.774 57.222 58.100 -0.173 0.000 1.444 2090 Y CB 0.451 38.790 38.460 -0.203 0.000 1.251 2090 Y HN 0.065 nan 8.280 nan 0.000 0.522 2091 Q N 0.401 120.150 119.800 -0.084 0.000 2.312 2091 Q HA -0.290 4.050 4.340 0.000 0.000 0.309 2091 Q C 1.585 177.515 176.000 -0.118 0.000 1.183 2091 Q CA 1.453 57.224 55.803 -0.054 0.000 0.950 2091 Q CB -1.710 27.046 28.738 0.029 0.000 1.254 2091 Q HN 0.960 nan 8.270 nan 0.000 0.502 2092 G N -0.974 107.685 108.800 -0.235 0.000 2.205 2092 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 2092 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 2092 G C 0.556 175.216 174.900 -0.400 0.000 0.980 2092 G CA 0.370 45.068 45.100 -0.669 0.000 0.632 2092 G HN 0.607 nan 8.290 nan 0.000 0.533 2093 H N -0.038 118.965 119.070 -0.111 0.000 2.567 2093 H HA 0.184 4.740 4.556 0.000 0.000 0.276 2093 H C 1.160 176.474 175.328 -0.025 0.000 1.016 2093 H CA 0.901 56.929 56.048 -0.034 0.000 1.186 2093 H CB 0.271 30.043 29.762 0.016 0.000 1.351 2093 H HN 0.382 nan 8.280 nan 0.000 0.605 2094 I N 0.971 121.544 120.570 0.005 0.000 2.330 2094 I HA 0.143 4.313 4.170 0.000 0.000 0.289 2094 I C 0.808 176.870 176.117 -0.092 0.000 1.001 2094 I CA -0.421 60.846 61.300 -0.056 0.000 1.193 2094 I CB 1.866 39.770 38.000 -0.160 0.000 1.345 2094 I HN 0.002 nan 8.210 nan 0.000 0.461 2095 G N 5.935 114.719 108.800 -0.026 0.000 3.717 2095 G HA2 0.486 4.446 3.960 0.000 0.000 0.258 2095 G HA3 0.486 4.446 3.960 0.000 0.000 0.258 2095 G C 0.136 175.068 174.900 0.053 0.000 1.088 2095 G CA -0.155 44.969 45.100 0.040 0.000 1.737 2095 G HN 0.658 nan 8.290 nan 0.000 0.648 2096 A N 1.024 123.765 122.820 -0.131 0.000 2.304 2096 A HA 0.769 5.089 4.320 0.000 0.000 0.323 2096 A C -1.420 175.988 177.584 -0.294 0.000 1.195 2096 A CA -0.648 51.336 52.037 -0.089 0.000 0.826 2096 A CB 0.989 19.936 19.000 -0.088 0.000 1.184 2096 A HN 0.405 nan 8.150 nan 0.000 0.496 2097 Y N 2.375 122.677 120.300 0.003 0.000 2.332 2097 Y HA 0.540 5.090 4.550 0.000 0.000 0.326 2097 Y C -0.324 175.552 175.900 -0.040 0.000 0.978 2097 Y CA -0.462 57.616 58.100 -0.037 0.000 1.205 2097 Y CB 1.496 39.942 38.460 -0.023 0.000 1.131 2097 Y HN 0.539 nan 8.280 nan 0.000 0.462 2098 L N 4.413 125.647 121.223 0.019 0.000 2.354 2098 L HA 0.655 4.995 4.340 0.000 0.000 0.269 2098 L C -0.583 176.300 176.870 0.022 0.000 1.005 2098 L CA -0.987 53.876 54.840 0.039 0.000 0.819 2098 L CB 2.508 44.588 42.059 0.035 0.000 1.311 2098 L HN 0.482 nan 8.230 nan 0.000 0.423 2099 I N 2.602 123.202 120.570 0.051 0.000 2.330 2099 I HA 0.331 4.501 4.170 0.000 0.000 0.289 2099 I C -0.630 175.534 176.117 0.079 0.000 1.001 2099 I CA -0.634 60.700 61.300 0.056 0.000 1.193 2099 I CB 1.946 39.978 38.000 0.053 0.000 1.345 2099 I HN 0.204 nan 8.210 nan 0.000 0.461 2100 V N 6.353 126.323 119.914 0.093 0.000 2.384 2100 V HA 0.789 4.909 4.120 0.000 0.000 0.287 2100 V C 0.106 176.242 176.094 0.070 0.000 1.020 2100 V CA -0.127 62.237 62.300 0.106 0.000 0.850 2100 V CB 1.480 33.385 31.823 0.137 0.000 0.987 2100 V HN 0.876 nan 8.190 nan 0.000 0.436 2101 A N 3.984 126.845 122.820 0.067 0.000 2.566 2101 A HA 1.069 5.389 4.320 0.000 0.000 0.292 2101 A C -0.156 177.470 177.584 0.071 0.000 1.112 2101 A CA -0.049 51.995 52.037 0.013 0.000 0.707 2101 A CB 2.193 21.199 19.000 0.010 0.000 1.302 2101 A HN 1.552 nan 8.150 nan 0.000 0.409 2102 G N -1.575 107.246 108.800 0.036 0.000 2.315 2102 G HA2 0.633 4.593 3.960 0.000 0.000 0.294 2102 G HA3 0.633 4.593 3.960 0.000 0.000 0.294 2102 G C -1.276 173.639 174.900 0.025 0.000 1.300 2102 G CA 0.267 45.413 45.100 0.077 0.000 0.843 2102 G HN 2.055 nan 8.290 nan 0.000 0.527 2103 V N -0.945 118.994 119.914 0.042 0.000 2.540 2103 V HA 0.863 4.983 4.120 0.000 0.000 0.302 2103 V C -0.875 175.249 176.094 0.050 0.000 1.035 2103 V CA -0.483 61.819 62.300 0.002 0.000 0.873 2103 V CB 1.264 33.067 31.823 -0.033 0.000 0.992 2103 V HN 1.170 nan 8.190 nan 0.000 0.428 2104 D N 3.292 123.728 120.400 0.059 0.000 2.566 2104 D HA 0.612 5.252 4.640 0.000 0.000 0.254 2104 D C -2.428 173.903 176.300 0.052 0.000 1.090 2104 D CA -2.218 51.829 54.000 0.079 0.000 1.034 2104 D CB 1.068 41.946 40.800 0.129 0.000 1.434 2104 D HN 0.236 nan 8.370 nan 0.000 0.509 2105 P HA -0.101 nan 4.420 nan 0.000 0.223 2105 P C 0.756 178.084 177.300 0.046 0.000 1.140 2105 P CA 1.610 64.735 63.100 0.041 0.000 0.783 2105 P CB -0.158 31.569 31.700 0.046 0.000 0.759 2106 T N -5.876 108.729 114.554 0.083 0.000 3.069 2106 T HA 0.526 4.876 4.350 0.000 0.000 0.252 2106 T C 0.948 175.644 174.700 -0.006 0.000 1.053 2106 T CA 0.189 62.348 62.100 0.099 0.000 0.964 2106 T CB 0.412 69.408 68.868 0.213 0.000 1.005 2106 T HN 0.286 nan 8.240 nan 0.000 0.532 2107 G N 1.784 110.513 108.800 -0.118 0.000 2.265 2107 G HA2 0.206 4.166 3.960 0.000 0.000 0.246 2107 G HA3 0.206 4.166 3.960 0.000 0.000 0.246 2107 G C -0.736 173.886 174.900 -0.464 0.000 1.299 2107 G CA -0.469 44.474 45.100 -0.262 0.000 1.117 2107 G HN 1.016 nan 8.290 nan 0.000 0.485 2108 S N 0.323 115.716 115.700 -0.512 0.000 2.508 2108 S HA 0.791 5.261 4.470 0.000 0.000 0.284 2108 S C -0.556 173.621 174.600 -0.706 0.000 1.192 2108 S CA -0.528 57.380 58.200 -0.487 0.000 1.070 2108 S CB 1.473 64.468 63.200 -0.341 0.000 1.004 2108 S HN 0.869 nan 8.310 nan 0.000 0.493 2109 H N 1.362 120.278 119.070 -0.256 0.000 2.717 2109 H HA 0.670 5.226 4.556 0.000 0.000 0.366 2109 H C -1.265 173.715 175.328 -0.579 0.000 1.132 2109 H CA -0.844 54.913 56.048 -0.485 0.000 1.180 2109 H CB 1.794 31.252 29.762 -0.506 0.000 1.678 2109 H HN 0.664 nan 8.280 nan 0.000 0.537 2110 L N 3.164 123.969 121.223 -0.696 0.000 2.528 2110 L HA 0.512 4.852 4.340 0.000 0.000 0.267 2110 L C -2.087 174.490 176.870 -0.488 0.000 0.961 2110 L CA -0.357 54.197 54.840 -0.478 0.000 0.866 2110 L CB 0.822 42.749 42.059 -0.221 0.000 1.248 2110 L HN 0.279 nan 8.230 nan 0.000 0.404 2111 F N 1.680 121.627 119.950 -0.005 0.000 2.620 2111 F HA 0.845 5.372 4.527 0.000 0.000 0.320 2111 F C 0.062 175.851 175.800 -0.018 0.000 1.069 2111 F CA -0.739 57.248 58.000 -0.022 0.000 0.953 2111 F CB 2.410 41.393 39.000 -0.029 0.000 1.322 2111 F HN 0.502 nan 8.300 nan 0.000 0.479 2112 S N 1.101 116.915 115.700 0.190 0.000 2.538 2112 S HA 0.895 5.365 4.470 0.000 0.000 0.288 2112 S C -1.215 173.386 174.600 0.002 0.000 1.108 2112 S CA -0.601 57.629 58.200 0.050 0.000 0.971 2112 S CB 1.427 64.625 63.200 -0.002 0.000 1.041 2112 S HN 0.479 nan 8.310 nan 0.000 0.483 2113 I N 3.653 124.179 120.570 -0.073 0.000 2.436 2113 I HA 0.421 4.591 4.170 0.000 0.000 0.289 2113 I C -0.030 175.988 176.117 -0.165 0.000 1.010 2113 I CA -0.626 60.640 61.300 -0.057 0.000 1.098 2113 I CB 1.655 39.638 38.000 -0.029 0.000 1.266 2113 I HN 0.680 nan 8.210 nan 0.000 0.434 2114 H N 3.860 122.913 119.070 -0.028 0.000 2.525 2114 H HA 0.353 4.909 4.556 0.000 0.000 0.340 2114 H C 0.789 175.928 175.328 -0.315 0.000 1.168 2114 H CA -0.485 55.497 56.048 -0.110 0.000 1.247 2114 H CB 1.934 31.754 29.762 0.097 0.000 1.568 2114 H HN 0.760 nan 8.280 nan 0.000 0.536 2115 A N 1.335 123.757 122.820 -0.664 0.000 1.978 2115 A HA -0.197 4.123 4.320 0.000 0.000 0.220 2115 A C 1.579 179.020 177.584 -0.239 0.000 1.170 2115 A CA 1.374 53.074 52.037 -0.562 0.000 0.636 2115 A CB -0.561 17.975 19.000 -0.774 0.000 0.810 2115 A HN 0.703 nan 8.150 nan 0.000 0.448 2116 H N -1.647 117.402 119.070 -0.035 0.000 2.551 2116 H HA 0.174 4.730 4.556 0.000 0.000 0.266 2116 H C 1.642 177.073 175.328 0.171 0.000 0.977 2116 H CA 0.963 57.058 56.048 0.078 0.000 1.163 2116 H CB 0.248 30.061 29.762 0.084 0.000 1.381 2116 H HN 0.655 nan 8.280 nan 0.000 0.581 2117 G N 0.872 109.771 108.800 0.165 0.000 2.168 2117 G HA2 -0.251 3.709 3.960 0.000 0.000 0.197 2117 G HA3 -0.251 3.709 3.960 0.000 0.000 0.197 2117 G C 0.166 175.065 174.900 -0.001 0.000 0.997 2117 G CA 0.236 45.392 45.100 0.094 0.000 0.658 2117 G HN 0.368 nan 8.290 nan 0.000 0.513 2118 S N 0.666 116.395 115.700 0.048 0.000 2.580 2118 S HA 0.669 5.139 4.470 0.000 0.000 0.274 2118 S C 0.340 174.989 174.600 0.081 0.000 1.329 2118 S CA 0.402 58.615 58.200 0.021 0.000 1.036 2118 S CB 1.809 65.011 63.200 0.003 0.000 0.919 2118 S HN 1.403 nan 8.310 nan 0.000 0.515 2119 T N -1.046 113.515 114.554 0.012 0.000 2.893 2119 T HA 0.634 4.984 4.350 0.000 0.000 0.291 2119 T C -1.605 173.102 174.700 0.012 0.000 1.028 2119 T CA -0.946 61.156 62.100 0.004 0.000 0.995 2119 T CB 1.611 70.401 68.868 -0.129 0.000 1.051 2119 T HN 0.522 nan 8.240 nan 0.000 0.470 2120 D N 1.054 121.489 120.400 0.058 0.000 2.780 2120 D HA 0.464 5.104 4.640 0.000 0.000 0.242 2120 D C -1.084 175.291 176.300 0.125 0.000 1.135 2120 D CA -0.378 53.665 54.000 0.072 0.000 0.859 2120 D CB 2.819 43.692 40.800 0.122 0.000 1.530 2120 D HN 0.517 nan 8.370 nan 0.000 0.493 2121 V N 1.191 121.176 119.914 0.119 0.000 2.483 2121 V HA 0.914 5.034 4.120 0.000 0.000 0.295 2121 V C -0.074 176.058 176.094 0.062 0.000 1.035 2121 V CA 0.129 62.583 62.300 0.257 0.000 0.896 2121 V CB 1.283 33.282 31.823 0.293 0.000 0.986 2121 V HN 0.709 nan 8.190 nan 0.000 0.447 2122 G N 4.117 112.894 108.800 -0.038 0.000 2.606 2122 G HA2 0.379 4.339 3.960 0.000 0.000 0.300 2122 G HA3 0.379 4.339 3.960 0.000 0.000 0.300 2122 G C -1.068 173.643 174.900 -0.314 0.000 1.360 2122 G CA -0.123 44.879 45.100 -0.163 0.000 0.783 2122 G HN 0.622 nan 8.290 nan 0.000 0.484 2123 Y N -0.785 119.314 120.300 -0.336 0.000 2.522 2123 Y HA 0.312 4.862 4.550 0.000 0.000 0.277 2123 Y C 0.475 176.196 175.900 -0.298 0.000 1.104 2123 Y CA 0.363 58.291 58.100 -0.286 0.000 1.260 2123 Y CB 0.618 38.827 38.460 -0.420 0.000 1.151 2123 Y HN 0.519 nan 8.280 nan 0.000 0.539 2124 Y N -1.173 118.970 120.300 -0.263 0.000 2.492 2124 Y HA 0.783 5.333 4.550 0.000 0.000 0.346 2124 Y C -1.489 174.348 175.900 -0.105 0.000 0.997 2124 Y CA -2.154 55.818 58.100 -0.213 0.000 1.025 2124 Y CB 1.167 39.405 38.460 -0.369 0.000 1.263 2124 Y HN -0.277 nan 8.280 nan 0.000 0.454 2125 L N 3.329 124.616 121.223 0.106 0.000 2.424 2125 L HA 0.821 5.161 4.340 0.000 0.000 0.258 2125 L C -0.917 176.008 176.870 0.093 0.000 0.995 2125 L CA -0.938 53.946 54.840 0.073 0.000 0.821 2125 L CB 2.882 44.964 42.059 0.039 0.000 1.383 2125 L HN 0.949 nan 8.230 nan 0.000 0.410 2126 S N 1.795 117.546 115.700 0.084 0.000 2.541 2126 S HA 0.863 5.333 4.470 0.000 0.000 0.271 2126 S C -1.326 173.310 174.600 0.060 0.000 1.133 2126 S CA -0.773 57.468 58.200 0.069 0.000 0.876 2126 S CB 2.126 65.368 63.200 0.071 0.000 1.105 2126 S HN 0.523 nan 8.310 nan 0.000 0.470 2127 L N 1.149 122.398 121.223 0.043 0.000 2.415 2127 L HA 0.875 5.215 4.340 0.000 0.000 0.256 2127 L C 0.501 177.379 176.870 0.013 0.000 1.010 2127 L CA -0.017 54.843 54.840 0.033 0.000 0.826 2127 L CB 2.088 44.164 42.059 0.028 0.000 1.405 2127 L HN 1.416 nan 8.230 nan 0.000 0.410 2128 G N 0.417 109.204 108.800 -0.021 0.000 2.631 2128 G HA2 -0.213 3.747 3.960 0.000 0.000 0.504 2128 G HA3 -0.213 3.747 3.960 0.000 0.000 0.504 2128 G C 0.456 175.335 174.900 -0.034 0.000 1.306 2128 G CA 0.013 45.089 45.100 -0.040 0.000 0.897 2128 G HN 0.948 nan 8.290 nan 0.000 0.520 2129 S N -1.191 114.490 115.700 -0.032 0.000 2.447 2129 S HA 0.204 4.674 4.470 0.000 0.000 0.233 2129 S C 2.024 176.620 174.600 -0.007 0.000 1.006 2129 S CA 1.816 60.003 58.200 -0.022 0.000 0.957 2129 S CB 0.012 63.201 63.200 -0.018 0.000 0.773 2129 S HN 2.203 nan 8.310 nan 0.000 0.507 2130 G N 0.494 109.292 108.800 -0.004 0.000 3.502 2130 G HA2 0.235 4.195 3.960 0.000 0.000 0.267 2130 G HA3 0.235 4.195 3.960 0.000 0.000 0.267 2130 G C 0.956 175.864 174.900 0.014 0.000 1.090 2130 G CA 0.310 45.413 45.100 0.005 0.000 0.795 2130 G HN 0.481 nan 8.290 nan 0.000 0.535 2131 S N 0.155 115.863 115.700 0.014 0.000 2.392 2131 S HA -0.144 4.326 4.470 0.000 0.000 0.232 2131 S C 2.259 176.881 174.600 0.036 0.000 1.041 2131 S CA 1.250 59.466 58.200 0.027 0.000 1.026 2131 S CB -0.071 63.145 63.200 0.028 0.000 0.845 2131 S HN 0.239 nan 8.310 nan 0.000 0.465 2132 L N 0.966 122.207 121.223 0.031 0.000 2.209 2132 L HA 0.275 4.615 4.340 0.000 0.000 0.207 2132 L C 2.696 179.588 176.870 0.037 0.000 1.094 2132 L CA 1.259 56.120 54.840 0.034 0.000 0.790 2132 L CB -0.891 41.185 42.059 0.028 0.000 0.932 2132 L HN 0.353 nan 8.230 nan 0.000 0.447 2133 A N -0.268 122.575 122.820 0.038 0.000 1.858 2133 A HA -0.172 4.148 4.320 0.000 0.000 0.216 2133 A C 2.500 180.113 177.584 0.050 0.000 1.190 2133 A CA 1.872 53.937 52.037 0.047 0.000 0.617 2133 A CB -0.993 18.039 19.000 0.052 0.000 0.827 2133 A HN 0.361 nan 8.150 nan 0.000 0.443 2134 A N -1.039 121.808 122.820 0.044 0.000 1.877 2134 A HA -0.143 4.177 4.320 0.000 0.000 0.216 2134 A C 2.188 179.800 177.584 0.047 0.000 1.186 2134 A CA 2.336 54.401 52.037 0.046 0.000 0.620 2134 A CB -0.525 18.499 19.000 0.040 0.000 0.822 2134 A HN 0.592 nan 8.150 nan 0.000 0.443 2135 M N 0.218 119.848 119.600 0.049 0.000 2.358 2135 M HA 0.016 4.496 4.480 0.000 0.000 0.264 2135 M C 1.891 178.207 176.300 0.026 0.000 1.064 2135 M CA 1.363 56.695 55.300 0.053 0.000 1.093 2135 M CB -0.550 32.094 32.600 0.073 0.000 1.401 2135 M HN 0.377 nan 8.290 nan 0.000 0.440 2136 A N -1.261 121.576 122.820 0.027 0.000 1.930 2136 A HA 0.005 4.325 4.320 0.000 0.000 0.215 2136 A C 2.102 179.685 177.584 -0.001 0.000 1.176 2136 A CA 1.458 53.503 52.037 0.013 0.000 0.632 2136 A CB -0.897 18.117 19.000 0.025 0.000 0.819 2136 A HN 0.335 nan 8.150 nan 0.000 0.445 2137 V N 0.395 120.331 119.914 0.037 0.000 2.270 2137 V HA -0.251 3.869 4.120 0.000 0.000 0.245 2137 V C 2.566 178.684 176.094 0.040 0.000 1.043 2137 V CA 1.963 64.316 62.300 0.089 0.000 1.014 2137 V CB -0.845 31.061 31.823 0.138 0.000 0.645 2137 V HN 0.575 nan 8.190 nan 0.000 0.447 2138 L N -0.255 120.961 121.223 -0.012 0.000 2.081 2138 L HA -0.195 4.145 4.340 0.000 0.000 0.212 2138 L C 2.582 179.265 176.870 -0.310 0.000 1.080 2138 L CA 1.497 56.251 54.840 -0.142 0.000 0.754 2138 L CB -0.670 41.278 42.059 -0.186 0.000 0.893 2138 L HN 0.370 nan 8.230 nan 0.000 0.433 2139 E N -0.456 119.613 120.200 -0.219 0.000 2.418 2139 E HA -0.068 4.282 4.350 0.000 0.000 0.197 2139 E C 2.066 178.581 176.600 -0.142 0.000 1.026 2139 E CA 0.687 56.980 56.400 -0.179 0.000 0.862 2139 E CB 0.210 29.883 29.700 -0.044 0.000 0.799 2139 E HN 0.434 nan 8.360 nan 0.000 0.518 2140 S N -0.491 115.078 115.700 -0.218 0.000 2.497 2140 S HA 0.055 4.525 4.470 0.000 0.000 0.218 2140 S C 1.131 175.445 174.600 -0.476 0.000 1.023 2140 S CA -0.003 57.967 58.200 -0.383 0.000 0.913 2140 S CB 0.265 63.119 63.200 -0.577 0.000 0.800 2140 S HN 0.309 nan 8.310 nan 0.000 0.505 2141 H N -1.951 117.120 119.070 0.003 0.000 2.923 2141 H HA 0.234 4.790 4.556 0.000 0.000 0.268 2141 H C -0.823 174.527 175.328 0.036 0.000 1.148 2141 H CA -0.566 55.489 56.048 0.011 0.000 1.146 2141 H CB 0.168 29.933 29.762 0.006 0.000 1.607 2141 H HN 0.367 nan 8.280 nan 0.000 0.566 2142 W N 4.265 125.514 121.300 -0.085 0.000 2.335 2142 W HA 0.301 4.961 4.660 0.000 0.000 0.307 2142 W C -0.102 176.408 176.519 -0.016 0.000 1.117 2142 W CA -0.607 56.689 57.345 -0.082 0.000 1.228 2142 W CB 0.685 29.982 29.460 -0.272 0.000 1.240 2142 W HN -0.046 nan 8.180 nan 0.000 0.468 2143 K N 3.994 124.087 120.400 -0.512 0.000 2.281 2143 K HA 0.488 4.808 4.320 0.000 0.000 0.242 2143 K C -0.703 175.154 176.600 -1.239 0.000 0.971 2143 K CA -1.045 54.918 56.287 -0.539 0.000 0.834 2143 K CB 1.711 34.041 32.500 -0.284 0.000 1.181 2143 K HN 0.521 nan 8.250 nan 0.000 0.435 2144 Q N 0.942 120.281 119.800 -0.769 0.000 2.337 2144 Q HA -0.014 4.326 4.340 0.000 0.000 0.270 2144 Q C -0.934 174.815 176.000 -0.418 0.000 1.002 2144 Q CA 0.767 56.180 55.803 -0.650 0.000 0.888 2144 Q CB 0.297 28.919 28.738 -0.192 0.000 1.222 2144 Q HN 0.682 nan 8.270 nan 0.000 0.400 2145 D N 2.093 122.330 120.400 -0.271 0.000 2.800 2145 D HA -0.165 4.475 4.640 0.000 0.000 0.248 2145 D C -0.680 175.552 176.300 -0.114 0.000 1.091 2145 D CA 0.533 54.471 54.000 -0.103 0.000 0.746 2145 D CB -0.959 39.800 40.800 -0.069 0.000 1.062 2145 D HN 0.504 nan 8.370 nan 0.000 0.431 2146 L N -0.387 120.769 121.223 -0.111 0.000 2.425 2146 L HA 0.314 4.654 4.340 0.000 0.000 0.225 2146 L C 1.772 178.670 176.870 0.046 0.000 1.222 2146 L CA 0.410 55.204 54.840 -0.076 0.000 0.832 2146 L CB 0.241 42.261 42.059 -0.065 0.000 1.238 2146 L HN 0.331 nan 8.230 nan 0.000 0.533 2147 T N -3.527 111.021 114.554 -0.010 0.000 2.940 2147 T HA 0.234 4.584 4.350 0.000 0.000 0.288 2147 T C 0.655 175.233 174.700 -0.202 0.000 1.045 2147 T CA -0.835 61.271 62.100 0.010 0.000 1.018 2147 T CB 1.864 70.717 68.868 -0.025 0.000 1.151 2147 T HN 0.604 nan 8.240 nan 0.000 0.529 2148 K N 0.307 120.578 120.400 -0.216 0.000 2.034 2148 K HA -0.224 4.096 4.320 0.000 0.000 0.214 2148 K C 1.781 178.107 176.600 -0.457 0.000 1.051 2148 K CA 2.329 58.261 56.287 -0.592 0.000 0.931 2148 K CB -0.256 32.136 32.500 -0.180 0.000 0.715 2148 K HN 0.707 nan 8.250 nan 0.000 0.446 2149 E N 0.406 120.468 120.200 -0.230 0.000 2.152 2149 E HA -0.115 4.235 4.350 0.000 0.000 0.192 2149 E C 1.798 178.308 176.600 -0.151 0.000 0.983 2149 E CA 1.152 57.454 56.400 -0.163 0.000 0.818 2149 E CB 0.094 29.743 29.700 -0.086 0.000 0.758 2149 E HN 0.417 nan 8.360 nan 0.000 0.467 2150 E N 0.529 120.638 120.200 -0.152 0.000 2.047 2150 E HA -0.134 4.216 4.350 0.000 0.000 0.191 2150 E C 2.087 178.608 176.600 -0.131 0.000 0.987 2150 E CA 1.014 57.342 56.400 -0.119 0.000 0.799 2150 E CB -0.197 29.440 29.700 -0.105 0.000 0.752 2150 E HN 0.270 nan 8.360 nan 0.000 0.449 2151 A N 1.018 123.715 122.820 -0.207 0.000 2.019 2151 A HA -0.153 4.168 4.320 0.000 0.000 0.219 2151 A C 2.115 179.596 177.584 -0.171 0.000 1.164 2151 A CA 1.012 52.946 52.037 -0.173 0.000 0.644 2151 A CB -0.506 18.307 19.000 -0.313 0.000 0.805 2151 A HN 0.137 nan 8.150 nan 0.000 0.449 2152 I N -1.122 119.303 120.570 -0.241 0.000 2.235 2152 I HA -0.177 3.993 4.170 0.000 0.000 0.241 2152 I C 2.457 178.514 176.117 -0.100 0.000 1.085 2152 I CA 1.368 62.536 61.300 -0.220 0.000 1.378 2152 I CB -0.293 37.529 38.000 -0.298 0.000 1.076 2152 I HN 0.290 nan 8.210 nan 0.000 0.415 2153 K N 0.936 121.304 120.400 -0.054 0.000 2.059 2153 K HA -0.276 4.044 4.320 0.000 0.000 0.212 2153 K C 2.214 178.814 176.600 -0.000 0.000 1.050 2153 K CA 1.858 58.146 56.287 0.001 0.000 0.927 2153 K CB -0.237 32.249 32.500 -0.022 0.000 0.714 2153 K HN 0.084 nan 8.250 nan 0.000 0.447 2154 L N 0.722 121.938 121.223 -0.011 0.000 2.042 2154 L HA -0.140 4.200 4.340 0.000 0.000 0.210 2154 L C 2.167 179.065 176.870 0.047 0.000 1.076 2154 L CA 2.194 57.052 54.840 0.030 0.000 0.749 2154 L CB -0.774 41.330 42.059 0.074 0.000 0.893 2154 L HN 0.243 nan 8.230 nan 0.000 0.432 2155 A N -2.012 120.825 122.820 0.028 0.000 1.929 2155 A HA -0.165 4.155 4.320 0.000 0.000 0.216 2155 A C 2.509 180.108 177.584 0.025 0.000 1.176 2155 A CA 1.676 53.731 52.037 0.029 0.000 0.628 2155 A CB -0.949 18.054 19.000 0.005 0.000 0.816 2155 A HN 0.509 nan 8.150 nan 0.000 0.444 2156 S N -0.291 115.427 115.700 0.030 0.000 2.368 2156 S HA -0.161 4.309 4.470 0.000 0.000 0.224 2156 S C 1.657 176.293 174.600 0.060 0.000 1.029 2156 S CA 1.542 59.785 58.200 0.072 0.000 0.988 2156 S CB -0.502 62.813 63.200 0.192 0.000 0.838 2156 S HN 0.527 nan 8.310 nan 0.000 0.462 2157 D N 1.545 121.979 120.400 0.057 0.000 2.133 2157 D HA -0.072 4.568 4.640 0.000 0.000 0.195 2157 D C 2.024 178.364 176.300 0.066 0.000 0.997 2157 D CA 1.506 55.541 54.000 0.058 0.000 0.840 2157 D CB -0.512 40.305 40.800 0.027 0.000 0.947 2157 D HN 0.509 nan 8.370 nan 0.000 0.452 2158 A N 0.012 122.867 122.820 0.058 0.000 2.119 2158 A HA -0.025 4.295 4.320 0.000 0.000 0.216 2158 A C 2.051 179.653 177.584 0.030 0.000 1.152 2158 A CA 0.389 52.461 52.037 0.057 0.000 0.708 2158 A CB -0.152 18.884 19.000 0.060 0.000 0.805 2158 A HN 0.128 nan 8.150 nan 0.000 0.460 2159 I N -0.477 120.098 120.570 0.009 0.000 2.480 2159 I HA -0.140 4.030 4.170 0.000 0.000 0.251 2159 I C 2.431 178.492 176.117 -0.094 0.000 1.124 2159 I CA 0.937 62.218 61.300 -0.032 0.000 1.444 2159 I CB -1.290 36.690 38.000 -0.034 0.000 1.098 2159 I HN 0.459 nan 8.210 nan 0.000 0.428 2160 Q N 0.977 120.730 119.800 -0.078 0.000 2.020 2160 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 2160 Q C 2.445 178.374 176.000 -0.118 0.000 0.982 2160 Q CA 2.034 57.724 55.803 -0.188 0.000 0.838 2160 Q CB -0.259 28.510 28.738 0.052 0.000 0.899 2160 Q HN 0.498 nan 8.270 nan 0.000 0.423 2161 A N 0.953 123.822 122.820 0.082 0.000 1.985 2161 A HA -0.262 4.058 4.320 0.000 0.000 0.223 2161 A C 2.173 179.798 177.584 0.067 0.000 1.189 2161 A CA 2.085 54.203 52.037 0.135 0.000 0.658 2161 A CB -1.328 17.736 19.000 0.107 0.000 0.820 2161 A HN 0.548 nan 8.150 nan 0.000 0.464 2162 G N -0.583 108.209 108.800 -0.014 0.000 2.404 2162 G HA2 -0.069 3.891 3.960 0.000 0.000 0.214 2162 G HA3 -0.069 3.891 3.960 0.000 0.000 0.214 2162 G C 1.519 176.369 174.900 -0.082 0.000 1.189 2162 G CA 0.877 45.958 45.100 -0.030 0.000 0.789 2162 G HN 0.448 nan 8.290 nan 0.000 0.533 2163 I N -0.236 120.192 120.570 -0.237 0.000 2.087 2163 I HA -0.293 3.877 4.170 0.000 0.000 0.240 2163 I C 2.699 178.681 176.117 -0.226 0.000 1.054 2163 I CA 1.750 62.820 61.300 -0.383 0.000 1.311 2163 I CB -0.234 37.271 38.000 -0.825 0.000 1.024 2163 I HN 0.377 nan 8.210 nan 0.000 0.402 2164 W N 0.539 121.845 121.300 0.011 0.000 2.381 2164 W HA -0.148 4.512 4.660 0.000 0.000 0.323 2164 W C 2.244 178.769 176.519 0.009 0.000 1.194 2164 W CA 0.895 58.245 57.345 0.008 0.000 1.296 2164 W CB -0.824 28.641 29.460 0.008 0.000 1.175 2164 W HN 0.043 nan 8.180 nan 0.000 0.465 2165 N N 0.046 118.907 118.700 0.269 0.000 2.575 2165 N HA -0.063 4.677 4.740 0.000 0.000 0.192 2165 N C -0.671 174.892 175.510 0.090 0.000 1.200 2165 N CA 0.333 53.474 53.050 0.152 0.000 0.897 2165 N CB -0.089 38.478 38.487 0.134 0.000 0.990 2165 N HN 0.020 nan 8.380 nan 0.000 0.449 2166 D N -0.492 119.951 120.400 0.072 0.000 2.896 2166 D HA 0.200 4.840 4.640 0.000 0.000 0.241 2166 D C 0.197 176.515 176.300 0.030 0.000 1.188 2166 D CA -0.580 53.442 54.000 0.038 0.000 0.879 2166 D CB 1.518 42.328 40.800 0.016 0.000 1.553 2166 D HN -0.160 nan 8.370 nan 0.000 0.515 2167 L N 2.460 123.699 121.223 0.027 0.000 2.554 2167 L HA 0.281 4.621 4.340 0.000 0.000 0.226 2167 L C 2.024 178.900 176.870 0.011 0.000 1.137 2167 L CA 0.511 55.365 54.840 0.024 0.000 0.863 2167 L CB 0.226 42.300 42.059 0.025 0.000 0.985 2167 L HN 0.559 nan 8.230 nan 0.000 0.451 2168 G N -1.245 107.558 108.800 0.004 0.000 2.744 2168 G HA2 0.059 4.019 3.960 0.000 0.000 0.211 2168 G HA3 0.059 4.019 3.960 0.000 0.000 0.211 2168 G C 0.555 175.448 174.900 -0.012 0.000 1.146 2168 G CA 0.062 45.160 45.100 -0.003 0.000 0.787 2168 G HN 0.246 nan 8.290 nan 0.000 0.534 2169 S N -1.385 114.302 115.700 -0.023 0.000 2.638 2169 S HA 0.872 5.342 4.470 0.000 0.000 0.302 2169 S C 0.121 174.677 174.600 -0.073 0.000 1.096 2169 S CA -0.005 58.166 58.200 -0.048 0.000 0.953 2169 S CB 2.219 65.383 63.200 -0.060 0.000 1.107 2169 S HN 0.801 nan 8.310 nan 0.000 0.503 2170 G N -0.295 108.439 108.800 -0.109 0.000 2.323 2170 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 2170 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 2170 G C -0.339 174.471 174.900 -0.150 0.000 1.278 2170 G CA 0.184 45.193 45.100 -0.151 0.000 0.860 2170 G HN 1.114 nan 8.290 nan 0.000 0.504 2171 S N -0.819 114.795 115.700 -0.143 0.000 4.114 2171 S HA -0.268 4.202 4.470 0.000 0.000 0.618 2171 S C 0.836 175.352 174.600 -0.140 0.000 1.937 2171 S CA 1.718 59.853 58.200 -0.107 0.000 4.228 2171 S CB -1.521 61.645 63.200 -0.057 0.000 0.216 2171 S HN 1.130 nan 8.310 nan 0.000 0.528 2172 N N 0.264 118.908 118.700 -0.094 0.000 2.448 2172 N HA 0.601 5.341 4.740 0.000 0.000 0.274 2172 N C -1.193 174.269 175.510 -0.080 0.000 1.239 2172 N CA -0.520 52.480 53.050 -0.083 0.000 0.982 2172 N CB 0.678 39.134 38.487 -0.051 0.000 1.199 2172 N HN 0.322 nan 8.380 nan 0.000 0.576 2173 V N 1.183 121.069 119.914 -0.048 0.000 2.349 2173 V HA 0.231 4.351 4.120 0.000 0.000 0.284 2173 V C -1.005 175.104 176.094 0.025 0.000 1.014 2173 V CA -0.769 61.525 62.300 -0.010 0.000 0.826 2173 V CB 1.076 32.913 31.823 0.023 0.000 1.009 2173 V HN 0.578 nan 8.190 nan 0.000 0.431 2174 D N 3.344 123.743 120.400 -0.001 0.000 2.304 2174 D HA 0.606 5.246 4.640 0.000 0.000 0.247 2174 D C -0.202 176.076 176.300 -0.036 0.000 1.089 2174 D CA 0.088 54.075 54.000 -0.022 0.000 0.910 2174 D CB 2.278 43.093 40.800 0.025 0.000 1.199 2174 D HN 0.277 nan 8.370 nan 0.000 0.426 2175 V N 0.506 120.354 119.914 -0.109 0.000 3.078 2175 V HA 0.486 4.606 4.120 0.000 0.000 0.311 2175 V C -0.654 175.343 176.094 -0.162 0.000 1.138 2175 V CA -0.825 61.374 62.300 -0.168 0.000 1.007 2175 V CB 2.589 34.190 31.823 -0.370 0.000 1.045 2175 V HN 0.746 nan 8.190 nan 0.000 0.432 2176 C N 2.919 122.113 119.300 -0.177 0.000 2.516 2176 C HA 0.774 5.234 4.460 0.000 0.000 0.338 2176 C C -0.888 173.968 174.990 -0.224 0.000 1.132 2176 C CA -0.182 58.671 59.018 -0.275 0.000 1.310 2176 C CB 0.667 28.118 27.740 -0.481 0.000 1.898 2176 C HN 0.722 nan 8.230 nan 0.000 0.452 2177 V N 7.826 127.620 119.914 -0.199 0.000 2.357 2177 V HA 0.460 4.580 4.120 0.000 0.000 0.284 2177 V C -0.025 176.054 176.094 -0.025 0.000 1.018 2177 V CA -0.146 62.109 62.300 -0.074 0.000 0.841 2177 V CB 1.334 33.110 31.823 -0.079 0.000 0.991 2177 V HN 0.901 nan 8.190 nan 0.000 0.437 2178 M N 4.208 123.833 119.600 0.042 0.000 2.208 2178 M HA 0.425 4.905 4.480 0.000 0.000 0.352 2178 M C -0.036 176.290 176.300 0.043 0.000 1.137 2178 M CA 0.005 55.325 55.300 0.033 0.000 1.091 2178 M CB 0.954 33.575 32.600 0.036 0.000 1.309 2178 M HN 0.605 nan 8.290 nan 0.000 0.408 2179 E N 1.653 121.888 120.200 0.058 0.000 2.319 2179 E HA 0.278 4.628 4.350 0.000 0.000 0.268 2179 E C 0.597 177.177 176.600 -0.034 0.000 1.050 2179 E CA -0.218 56.196 56.400 0.024 0.000 0.878 2179 E CB 1.294 31.049 29.700 0.091 0.000 1.066 2179 E HN 0.670 nan 8.360 nan 0.000 0.406 2180 I N 2.367 122.884 120.570 -0.089 0.000 2.252 2180 I HA -0.162 4.008 4.170 0.000 0.000 0.245 2180 I C 1.907 178.004 176.117 -0.033 0.000 1.102 2180 I CA 1.289 62.542 61.300 -0.078 0.000 1.385 2180 I CB -0.341 37.593 38.000 -0.110 0.000 1.064 2180 I HN 0.750 nan 8.210 nan 0.000 0.414 2181 G N 1.250 110.038 108.800 -0.020 0.000 2.434 2181 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 2181 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 2181 G C 1.027 175.934 174.900 0.011 0.000 1.202 2181 G CA 0.240 45.339 45.100 -0.002 0.000 0.788 2181 G HN 0.262 nan 8.290 nan 0.000 0.539 2182 K N 0.593 121.004 120.400 0.019 0.000 2.318 2182 K HA 0.260 4.580 4.320 0.000 0.000 0.243 2182 K C -0.569 176.054 176.600 0.037 0.000 1.047 2182 K CA -0.750 55.553 56.287 0.028 0.000 0.937 2182 K CB 0.332 32.851 32.500 0.031 0.000 1.225 2182 K HN 0.003 nan 8.250 nan 0.000 0.506 2183 D N 0.034 120.461 120.400 0.044 0.000 2.369 2183 D HA 0.160 4.800 4.640 0.000 0.000 0.241 2183 D C -0.367 175.972 176.300 0.064 0.000 1.271 2183 D CA 0.016 54.054 54.000 0.062 0.000 0.942 2183 D CB 0.491 41.331 40.800 0.066 0.000 1.129 2183 D HN 0.539 nan 8.370 nan 0.000 0.476 2184 A N 0.417 123.294 122.820 0.095 0.000 2.363 2184 A HA 0.384 4.704 4.320 0.000 0.000 0.270 2184 A C -0.055 177.529 177.584 0.001 0.000 1.121 2184 A CA -0.471 51.597 52.037 0.052 0.000 0.800 2184 A CB 0.119 19.203 19.000 0.139 0.000 1.052 2184 A HN 0.505 nan 8.150 nan 0.000 0.493 2185 E N 1.417 121.573 120.200 -0.073 0.000 2.158 2185 E HA 0.453 4.803 4.350 0.000 0.000 0.271 2185 E C -1.634 174.865 176.600 -0.168 0.000 0.911 2185 E CA -0.591 55.763 56.400 -0.078 0.000 0.767 2185 E CB 1.441 31.110 29.700 -0.051 0.000 1.120 2185 E HN 0.544 nan 8.360 nan 0.000 0.405 2186 Y N 4.429 124.551 120.300 -0.297 0.000 2.402 2186 Y HA 0.332 4.882 4.550 0.000 0.000 0.332 2186 Y C -1.468 174.326 175.900 -0.177 0.000 0.960 2186 Y CA -1.403 56.469 58.100 -0.379 0.000 1.228 2186 Y CB 0.744 38.923 38.460 -0.468 0.000 1.120 2186 Y HN 0.577 nan 8.280 nan 0.000 0.491 2187 L N 7.457 128.446 121.223 -0.390 0.000 2.314 2187 L HA 0.453 4.793 4.340 0.000 0.000 0.275 2187 L C 0.120 176.708 176.870 -0.471 0.000 1.068 2187 L CA -0.709 53.932 54.840 -0.332 0.000 0.894 2187 L CB 0.362 42.332 42.059 -0.149 0.000 1.275 2187 L HN 0.509 nan 8.230 nan 0.000 0.432 2188 R N 3.047 123.136 120.500 -0.685 0.000 2.537 2188 R HA 0.080 4.420 4.340 0.000 0.000 0.280 2188 R C 0.358 176.533 176.300 -0.208 0.000 1.058 2188 R CA 0.090 55.870 56.100 -0.533 0.000 1.057 2188 R CB 0.162 30.197 30.300 -0.441 0.000 0.973 2188 R HN 0.559 nan 8.270 nan 0.000 0.438 2189 N N 3.230 121.859 118.700 -0.119 0.000 2.705 2189 N HA -0.291 4.449 4.740 0.000 0.000 0.255 2189 N C -0.229 175.264 175.510 -0.029 0.000 1.008 2189 N CA 1.182 54.198 53.050 -0.057 0.000 0.742 2189 N CB -1.568 36.886 38.487 -0.056 0.000 0.906 2189 N HN 0.738 nan 8.380 nan 0.000 0.541 2190 Y N -0.196 120.023 120.300 -0.135 0.000 2.384 2190 Y HA 0.065 4.615 4.550 0.000 0.000 0.289 2190 Y C 0.633 176.485 175.900 -0.079 0.000 1.152 2190 Y CA 1.289 59.322 58.100 -0.113 0.000 1.258 2190 Y CB 0.302 38.690 38.460 -0.119 0.000 0.979 2190 Y HN 0.430 nan 8.280 nan 0.000 0.549 2191 L N 0.257 121.401 121.223 -0.132 0.000 2.431 2191 L HA 0.345 4.685 4.340 0.000 0.000 0.266 2191 L C -0.615 176.198 176.870 -0.094 0.000 0.978 2191 L CA -0.419 54.314 54.840 -0.180 0.000 0.822 2191 L CB 2.216 44.190 42.059 -0.141 0.000 1.310 2191 L HN 0.097 nan 8.230 nan 0.000 0.409 2192 T N -1.261 113.244 114.554 -0.082 0.000 3.514 2192 T HA 0.348 4.698 4.350 0.000 0.000 0.259 2192 T C -2.288 172.406 174.700 -0.011 0.000 1.466 2192 T CA -1.158 60.914 62.100 -0.047 0.000 1.562 2192 T CB 0.514 69.355 68.868 -0.044 0.000 0.924 2192 T HN 0.303 nan 8.240 nan 0.000 0.678 2193 P HA 0.117 nan 4.420 nan 0.000 0.225 2193 P C 0.256 177.642 177.300 0.144 0.000 1.156 2193 P CA 0.415 63.582 63.100 0.112 0.000 0.787 2193 P CB 0.106 31.932 31.700 0.209 0.000 0.802 2194 N N 0.286 119.030 118.700 0.074 0.000 3.301 2194 N HA 0.141 4.881 4.740 0.000 0.000 0.289 2194 N C -0.841 174.697 175.510 0.046 0.000 1.343 2194 N CA -0.190 52.909 53.050 0.083 0.000 1.136 2194 N CB 0.176 38.684 38.487 0.036 0.000 1.402 2194 N HN -0.068 nan 8.380 nan 0.000 0.516 2195 V N -0.265 119.676 119.914 0.046 0.000 2.432 2195 V HA 0.379 4.499 4.120 0.000 0.000 0.275 2195 V C 0.997 177.108 176.094 0.029 0.000 1.043 2195 V CA -1.076 61.240 62.300 0.027 0.000 0.925 2195 V CB 1.656 33.490 31.823 0.017 0.000 0.985 2195 V HN 0.222 nan 8.190 nan 0.000 0.466 2196 R N 4.099 124.613 120.500 0.023 0.000 2.343 2196 R HA 0.117 4.457 4.340 0.000 0.000 0.326 2196 R C 0.645 176.957 176.300 0.020 0.000 1.055 2196 R CA -0.104 56.010 56.100 0.023 0.000 0.961 2196 R CB 0.440 30.752 30.300 0.019 0.000 0.978 2196 R HN 1.053 nan 8.270 nan 0.000 0.443 2197 E N 2.897 123.110 120.200 0.021 0.000 2.508 2197 E HA -0.120 4.230 4.350 0.000 0.000 0.266 2197 E C -0.577 176.034 176.600 0.018 0.000 1.010 2197 E CA -0.026 56.384 56.400 0.017 0.000 0.955 2197 E CB 0.604 30.313 29.700 0.015 0.000 0.946 2197 E HN 0.462 nan 8.360 nan 0.000 0.454 2198 E N 2.115 122.324 120.200 0.014 0.000 2.465 2198 E HA -0.054 4.296 4.350 0.000 0.000 0.260 2198 E C -0.244 176.371 176.600 0.024 0.000 0.980 2198 E CA 0.056 56.465 56.400 0.016 0.000 0.927 2198 E CB 0.627 30.332 29.700 0.008 0.000 0.934 2198 E HN 0.322 nan 8.360 nan 0.000 0.459 2199 K N 2.566 122.989 120.400 0.039 0.000 2.274 2199 K HA -0.167 4.153 4.320 0.000 0.000 0.255 2199 K C 0.964 177.593 176.600 0.049 0.000 1.005 2199 K CA 0.249 56.575 56.287 0.065 0.000 0.864 2199 K CB 0.258 32.831 32.500 0.122 0.000 1.013 2199 K HN 0.459 nan 8.250 nan 0.000 0.519 2200 Q N 0.484 120.323 119.800 0.066 0.000 2.398 2200 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 2200 Q C -0.239 175.751 176.000 -0.018 0.000 0.932 2200 Q CA 1.305 57.126 55.803 0.029 0.000 0.916 2200 Q CB 0.441 29.204 28.738 0.041 0.000 1.024 2200 Q HN 0.321 nan 8.270 nan 0.000 0.504 2201 K N -1.803 118.574 120.400 -0.039 0.000 2.318 2201 K HA 0.545 4.865 4.320 0.000 0.000 0.265 2201 K C -1.622 174.823 176.600 -0.259 0.000 1.055 2201 K CA -0.787 55.355 56.287 -0.242 0.000 0.896 2201 K CB 2.196 34.371 32.500 -0.541 0.000 1.479 2201 K HN -0.108 nan 8.250 nan 0.000 0.449 2202 S N 0.201 115.651 115.700 -0.417 0.000 2.571 2202 S HA 0.444 4.914 4.470 0.000 0.000 0.284 2202 S C -1.373 172.964 174.600 -0.439 0.000 1.128 2202 S CA -0.495 57.544 58.200 -0.268 0.000 0.970 2202 S CB 0.486 63.603 63.200 -0.138 0.000 1.039 2202 S HN 0.547 nan 8.310 nan 0.000 0.485 2203 Y N 2.618 122.795 120.300 -0.204 0.000 2.756 2203 Y HA 0.377 4.927 4.550 0.000 0.000 0.300 2203 Y C 0.786 176.311 175.900 -0.624 0.000 1.113 2203 Y CA -0.536 57.337 58.100 -0.378 0.000 1.291 2203 Y CB 0.307 38.567 38.460 -0.332 0.000 1.175 2203 Y HN 0.487 nan 8.280 nan 0.000 0.534 2204 K N 1.421 121.646 120.400 -0.292 0.000 2.383 2204 K HA 0.167 4.487 4.320 0.000 0.000 0.286 2204 K C -0.916 175.538 176.600 -0.244 0.000 1.051 2204 K CA -0.069 56.075 56.287 -0.238 0.000 0.974 2204 K CB 0.195 32.635 32.500 -0.100 0.000 0.968 2204 K HN 0.142 nan 8.250 nan 0.000 0.475 2205 F N 5.949 125.925 119.950 0.043 0.000 2.412 2205 F HA 0.207 4.734 4.527 0.000 0.000 0.348 2205 F C -1.164 174.648 175.800 0.020 0.000 1.102 2205 F CA -1.978 56.043 58.000 0.034 0.000 1.196 2205 F CB 0.484 39.507 39.000 0.037 0.000 1.144 2205 F HN 0.488 nan 8.300 nan 0.000 0.541 2206 P HA -0.004 nan 4.420 nan 0.000 0.261 2206 P C -0.537 176.829 177.300 0.110 0.000 1.183 2206 P CA -0.000 63.170 63.100 0.118 0.000 0.761 2206 P CB 0.417 32.173 31.700 0.094 0.000 0.785 2207 R N 2.056 122.602 120.500 0.077 0.000 2.537 2207 R HA 0.249 4.589 4.340 0.000 0.000 0.281 2207 R C 1.421 177.747 176.300 0.043 0.000 0.988 2207 R CA 1.126 57.263 56.100 0.061 0.000 1.077 2207 R CB -0.383 29.944 30.300 0.044 0.000 0.932 2207 R HN 0.884 nan 8.270 nan 0.000 0.409 2208 G N 1.755 110.573 108.800 0.031 0.000 2.179 2208 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 2208 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 2208 G C 0.852 175.750 174.900 -0.003 0.000 0.990 2208 G CA 0.245 45.352 45.100 0.012 0.000 0.646 2208 G HN 0.607 nan 8.290 nan 0.000 0.517 2209 T N 1.089 115.637 114.554 -0.009 0.000 2.788 2209 T HA 0.070 4.420 4.350 0.000 0.000 0.268 2209 T C 1.369 176.015 174.700 -0.090 0.000 1.044 2209 T CA 1.793 63.859 62.100 -0.057 0.000 1.139 2209 T CB -0.065 68.734 68.868 -0.115 0.000 0.867 2209 T HN 0.496 nan 8.240 nan 0.000 0.454 2210 T N 2.552 117.058 114.554 -0.081 0.000 2.771 2210 T HA 0.599 4.949 4.350 0.000 0.000 0.291 2210 T C 0.005 174.678 174.700 -0.046 0.000 0.954 2210 T CA -0.716 61.336 62.100 -0.081 0.000 1.045 2210 T CB 1.236 70.060 68.868 -0.072 0.000 0.917 2210 T HN 0.260 nan 8.240 nan 0.000 0.484 2211 A N 3.708 126.501 122.820 -0.045 0.000 2.451 2211 A HA 0.512 4.832 4.320 0.000 0.000 0.266 2211 A C 0.104 177.675 177.584 -0.022 0.000 1.119 2211 A CA -0.437 51.583 52.037 -0.029 0.000 0.786 2211 A CB -0.048 18.936 19.000 -0.028 0.000 1.061 2211 A HN 0.698 nan 8.150 nan 0.000 0.503 2212 V N 4.949 124.854 119.914 -0.015 0.000 2.483 2212 V HA 0.242 4.362 4.120 0.000 0.000 0.295 2212 V C 1.047 177.136 176.094 -0.008 0.000 1.035 2212 V CA -0.313 61.981 62.300 -0.010 0.000 0.896 2212 V CB 1.375 33.194 31.823 -0.006 0.000 0.986 2212 V HN 0.954 nan 8.190 nan 0.000 0.447 2213 L N 2.571 123.790 121.223 -0.006 0.000 2.116 2213 L HA 0.299 4.639 4.340 0.000 0.000 0.200 2213 L C 1.066 177.934 176.870 -0.003 0.000 1.084 2213 L CA 0.848 55.685 54.840 -0.005 0.000 0.766 2213 L CB 0.085 42.141 42.059 -0.005 0.000 0.930 2213 L HN 0.544 nan 8.230 nan 0.000 0.453 2214 K N 0.256 120.655 120.400 -0.002 0.000 2.375 2214 K HA 0.375 4.695 4.320 0.000 0.000 0.249 2214 K C -1.246 175.354 176.600 0.000 0.000 0.942 2214 K CA -0.503 55.783 56.287 -0.001 0.000 0.806 2214 K CB 2.499 34.998 32.500 -0.000 0.000 1.227 2214 K HN -0.029 nan 8.250 nan 0.000 0.430 2215 E N 1.503 121.703 120.200 0.001 0.000 2.340 2215 E HA 0.475 4.825 4.350 0.000 0.000 0.273 2215 E C -1.827 174.775 176.600 0.003 0.000 0.891 2215 E CA -0.656 55.745 56.400 0.002 0.000 0.757 2215 E CB 1.852 31.554 29.700 0.003 0.000 1.231 2215 E HN 0.756 nan 8.360 nan 0.000 0.439 2216 S N 2.623 118.326 115.700 0.003 0.000 2.615 2216 S HA 0.507 4.977 4.470 0.000 0.000 0.268 2216 S C -1.121 173.482 174.600 0.004 0.000 1.146 2216 S CA -0.924 57.278 58.200 0.004 0.000 0.818 2216 S CB 0.546 63.748 63.200 0.003 0.000 1.111 2216 S HN 0.458 nan 8.310 nan 0.000 0.465 2217 I N 2.185 122.758 120.570 0.004 0.000 2.389 2217 I HA 0.473 4.643 4.170 0.000 0.000 0.288 2217 I C -0.137 175.983 176.117 0.005 0.000 0.999 2217 I CA -1.079 60.224 61.300 0.005 0.000 1.129 2217 I CB 1.885 39.888 38.000 0.005 0.000 1.288 2217 I HN 0.727 nan 8.210 nan 0.000 0.444 2218 V N 2.885 122.802 119.914 0.005 0.000 2.863 2218 V HA 0.463 4.583 4.120 0.000 0.000 0.307 2218 V C -0.189 175.907 176.094 0.005 0.000 1.061 2218 V CA -0.722 61.581 62.300 0.005 0.000 1.024 2218 V CB 1.489 33.315 31.823 0.005 0.000 1.049 2218 V HN 0.718 nan 8.190 nan 0.000 0.471 2219 N N 0.345 119.047 118.700 0.004 0.000 2.421 2219 N HA 0.589 5.329 4.740 0.000 0.000 0.285 2219 N C 0.389 175.902 175.510 0.004 0.000 1.027 2219 N CA -0.644 52.409 53.050 0.004 0.000 0.918 2219 N CB 1.504 39.994 38.487 0.004 0.000 1.152 2219 N HN 0.680 nan 8.380 nan 0.000 0.485 2220 I N 0.468 121.041 120.570 0.005 0.000 2.499 2220 I HA 0.198 4.368 4.170 0.000 0.000 0.243 2220 I C 0.602 176.722 176.117 0.005 0.000 1.085 2220 I CA -0.074 61.229 61.300 0.005 0.000 1.422 2220 I CB -0.982 37.021 38.000 0.006 0.000 1.165 2220 I HN 0.407 nan 8.210 nan 0.000 0.440 2221 C N 1.835 121.138 119.300 0.004 0.000 2.397 2221 C HA 0.634 5.094 4.460 0.000 0.000 0.343 2221 C C 0.299 175.291 174.990 0.004 0.000 1.188 2221 C CA -1.253 57.767 59.018 0.004 0.000 1.992 2221 C CB 0.900 28.642 27.740 0.004 0.000 2.358 2221 C HN 0.528 nan 8.230 nan 0.000 0.518 2222 D N 0.000 120.402 120.400 0.003 0.000 6.856 2222 D HA 0.000 4.640 4.640 0.000 0.000 0.175 2222 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2222 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2222 D HN 0.000 nan 8.370 nan 0.000 0.683