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 1vsy_1_I 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 -0.011 0.000 1.109 2001 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2001 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2002 T N 3.766 118.311 114.554 -0.015 0.000 2.809 2002 T HA 0.756 5.106 4.350 0.001 0.000 0.284 2002 T C -0.163 174.537 174.700 -0.001 0.000 0.992 2002 T CA -0.699 61.395 62.100 -0.010 0.000 0.957 2002 T CB 0.281 69.135 68.868 -0.024 0.000 0.942 2002 T HN 0.674 nan 8.240 nan 0.000 0.439 2003 I N 1.106 121.685 120.570 0.015 0.000 2.730 2003 I HA 0.940 5.110 4.170 0.001 0.000 0.298 2003 I C -0.823 175.316 176.117 0.036 0.000 1.089 2003 I CA -1.417 59.898 61.300 0.024 0.000 1.041 2003 I CB 2.202 40.222 38.000 0.033 0.000 1.235 2003 I HN 0.465 nan 8.210 nan 0.000 0.423 2004 V N 1.101 121.040 119.914 0.040 0.000 3.159 2004 V HA 1.042 5.162 4.120 0.001 0.000 0.308 2004 V C -0.419 175.712 176.094 0.063 0.000 1.190 2004 V CA -0.227 62.107 62.300 0.057 0.000 1.037 2004 V CB 1.514 33.375 31.823 0.063 0.000 1.060 2004 V HN 1.183 nan 8.190 nan 0.000 0.437 2005 G N 0.226 109.074 108.800 0.080 0.000 2.620 2005 G HA2 0.702 4.663 3.960 0.001 0.000 0.301 2005 G HA3 0.702 4.663 3.960 0.001 0.000 0.301 2005 G C -1.685 173.296 174.900 0.134 0.000 1.347 2005 G CA -0.804 44.348 45.100 0.087 0.000 0.971 2005 G HN 1.307 nan 8.290 nan 0.000 0.488 2006 V N 1.390 121.407 119.914 0.173 0.000 2.612 2006 V HA 0.387 4.507 4.120 0.001 0.000 0.301 2006 V C -0.130 176.183 176.094 0.366 0.000 1.059 2006 V CA -1.040 61.435 62.300 0.293 0.000 0.886 2006 V CB 1.779 33.786 31.823 0.307 0.000 1.007 2006 V HN 0.763 nan 8.190 nan 0.000 0.426 2007 K N 4.060 124.710 120.400 0.417 0.000 2.249 2007 K HA 0.662 4.982 4.320 0.001 0.000 0.280 2007 K C -0.583 176.351 176.600 0.557 0.000 1.033 2007 K CA -0.192 56.318 56.287 0.371 0.000 0.946 2007 K CB 0.854 33.496 32.500 0.236 0.000 1.005 2007 K HN 0.619 nan 8.250 nan 0.000 0.469 2008 F N 0.977 121.028 119.950 0.169 0.000 2.782 2008 F HA 0.393 4.921 4.527 0.001 0.000 0.366 2008 F C 1.256 177.100 175.800 0.074 0.000 1.171 2008 F CA -1.178 56.888 58.000 0.111 0.000 1.064 2008 F CB 0.232 39.260 39.000 0.047 0.000 1.449 2008 F HN 0.475 nan 8.300 nan 0.000 0.520 2009 N N 0.405 119.146 118.700 0.070 0.000 2.120 2009 N HA -0.188 4.553 4.740 0.001 0.000 0.188 2009 N C 0.277 175.671 175.510 -0.192 0.000 1.024 2009 N CA 1.835 54.864 53.050 -0.034 0.000 0.852 2009 N CB -0.675 37.836 38.487 0.040 0.000 1.003 2009 N HN 0.712 nan 8.380 nan 0.000 0.424 2010 N N 0.070 118.553 118.700 -0.361 0.000 2.535 2010 N HA 0.374 5.115 4.740 0.001 0.000 0.294 2010 N C -0.339 174.804 175.510 -0.612 0.000 1.408 2010 N CA 0.217 53.065 53.050 -0.337 0.000 0.927 2010 N CB 0.482 38.898 38.487 -0.117 0.000 1.276 2010 N HN 0.524 nan 8.380 nan 0.000 0.505 2011 G N -1.159 107.093 108.800 -0.913 0.000 2.403 2011 G HA2 0.282 4.242 3.960 0.001 0.000 0.223 2011 G HA3 0.282 4.242 3.960 0.001 0.000 0.223 2011 G C -1.961 172.472 174.900 -0.778 0.000 1.287 2011 G CA 0.033 44.642 45.100 -0.818 0.000 0.982 2011 G HN 0.435 nan 8.290 nan 0.000 0.471 2012 V N -1.230 118.512 119.914 -0.287 0.000 3.177 2012 V HA 0.714 4.834 4.120 0.001 0.000 0.287 2012 V C -1.480 174.820 176.094 0.345 0.000 1.465 2012 V CA 0.019 62.402 62.300 0.138 0.000 1.020 2012 V CB 1.771 33.592 31.823 -0.003 0.000 1.152 2012 V HN 1.994 nan 8.190 nan 0.000 0.448 2013 V N 6.979 127.071 119.914 0.296 0.000 2.709 2013 V HA 0.805 4.925 4.120 0.001 0.000 0.308 2013 V C -0.848 175.285 176.094 0.065 0.000 1.062 2013 V CA -0.243 62.132 62.300 0.125 0.000 0.901 2013 V CB 1.778 33.609 31.823 0.014 0.000 1.003 2013 V HN 1.051 nan 8.190 nan 0.000 0.425 2014 I N 4.451 125.029 120.570 0.013 0.000 2.608 2014 I HA 1.049 5.220 4.170 0.001 0.000 0.295 2014 I C -0.470 175.643 176.117 -0.007 0.000 1.049 2014 I CA -0.573 60.741 61.300 0.022 0.000 1.063 2014 I CB 2.070 40.099 38.000 0.049 0.000 1.248 2014 I HN 0.840 nan 8.210 nan 0.000 0.424 2015 A N 3.944 126.768 122.820 0.007 0.000 2.515 2015 A HA 1.034 5.355 4.320 0.001 0.000 0.296 2015 A C -0.977 176.612 177.584 0.009 0.000 1.094 2015 A CA -0.248 51.785 52.037 -0.005 0.000 0.718 2015 A CB 1.761 20.750 19.000 -0.017 0.000 1.307 2015 A HN 1.554 nan 8.150 nan 0.000 0.408 2016 A N 0.418 123.241 122.820 0.004 0.000 2.602 2016 A HA 0.740 5.061 4.320 0.001 0.000 0.290 2016 A C -0.871 176.703 177.584 -0.017 0.000 1.114 2016 A CA -0.065 51.971 52.037 -0.001 0.000 0.683 2016 A CB 0.908 19.910 19.000 0.003 0.000 1.281 2016 A HN 1.069 nan 8.150 nan 0.000 0.416 2017 D N -1.042 119.340 120.400 -0.030 0.000 2.507 2017 D HA 0.409 5.050 4.640 0.001 0.000 0.280 2017 D C 0.550 176.829 176.300 -0.035 0.000 1.219 2017 D CA 0.568 54.536 54.000 -0.053 0.000 1.085 2017 D CB 1.171 41.923 40.800 -0.079 0.000 1.134 2017 D HN 0.772 nan 8.370 nan 0.000 0.583 2018 T N -3.662 110.867 114.554 -0.042 0.000 3.275 2018 T HA 0.164 4.515 4.350 0.001 0.000 0.298 2018 T C 0.362 175.052 174.700 -0.017 0.000 0.988 2018 T CA -0.689 61.398 62.100 -0.022 0.000 0.936 2018 T CB -0.051 68.804 68.868 -0.021 0.000 1.159 2018 T HN 0.461 nan 8.240 nan 0.000 0.519 2019 R N 1.067 121.553 120.500 -0.024 0.000 2.255 2019 R HA 0.645 4.985 4.340 0.001 0.000 0.326 2019 R C -1.122 175.177 176.300 -0.002 0.000 0.986 2019 R CA -0.316 55.774 56.100 -0.016 0.000 0.847 2019 R CB 1.179 31.461 30.300 -0.030 0.000 1.111 2019 R HN 0.146 nan 8.270 nan 0.000 0.452 2020 S N 2.665 118.369 115.700 0.007 0.000 2.456 2020 S HA 0.249 4.720 4.470 0.001 0.000 0.316 2020 S C -0.712 173.896 174.600 0.014 0.000 1.089 2020 S CA -0.516 57.694 58.200 0.016 0.000 1.101 2020 S CB 1.159 64.375 63.200 0.026 0.000 0.995 2020 S HN 0.666 nan 8.310 nan 0.000 0.468 2021 T N 3.288 117.850 114.554 0.013 0.000 2.770 2021 T HA 0.464 4.814 4.350 0.001 0.000 0.283 2021 T C -0.668 174.041 174.700 0.015 0.000 0.988 2021 T CA -0.795 61.312 62.100 0.012 0.000 0.957 2021 T CB 0.870 69.743 68.868 0.008 0.000 0.930 2021 T HN 0.641 nan 8.240 nan 0.000 0.443 2022 Q N 3.695 123.504 119.800 0.015 0.000 2.421 2022 Q HA 0.506 4.846 4.340 0.001 0.000 0.242 2022 Q C 1.234 177.242 176.000 0.014 0.000 1.024 2022 Q CA -0.486 55.327 55.803 0.016 0.000 0.891 2022 Q CB 0.999 29.747 28.738 0.016 0.000 1.222 2022 Q HN 1.215 nan 8.270 nan 0.000 0.483 2023 G N 4.404 113.212 108.800 0.013 0.000 2.565 2023 G HA2 -0.305 3.656 3.960 0.001 0.000 0.295 2023 G HA3 -0.305 3.656 3.960 0.001 0.000 0.295 2023 G C -1.763 173.144 174.900 0.011 0.000 1.165 2023 G CA 0.045 45.153 45.100 0.012 0.000 0.977 2023 G HN 0.621 nan 8.290 nan 0.000 0.546 2024 P HA 0.404 nan 4.420 nan 0.000 0.267 2024 P C 0.437 177.743 177.300 0.010 0.000 1.289 2024 P CA 0.093 63.199 63.100 0.010 0.000 0.866 2024 P CB 0.424 32.130 31.700 0.010 0.000 1.309 2025 I N 0.108 120.684 120.570 0.010 0.000 2.498 2025 I HA 0.203 4.373 4.170 0.001 0.000 0.301 2025 I C 0.162 176.284 176.117 0.009 0.000 0.984 2025 I CA -1.090 60.215 61.300 0.009 0.000 1.204 2025 I CB 2.139 40.145 38.000 0.009 0.000 1.362 2025 I HN -0.359 nan 8.210 nan 0.000 0.471 2026 V N 5.212 125.130 119.914 0.008 0.000 2.318 2026 V HA 0.325 4.445 4.120 0.001 0.000 0.271 2026 V C 1.019 177.118 176.094 0.009 0.000 1.030 2026 V CA -0.202 62.103 62.300 0.007 0.000 0.844 2026 V CB 0.784 32.609 31.823 0.005 0.000 1.015 2026 V HN 1.003 nan 8.190 nan 0.000 0.460 2027 A N 3.515 126.342 122.820 0.011 0.000 1.887 2027 A HA 0.099 4.420 4.320 0.001 0.000 0.212 2027 A C 0.915 178.507 177.584 0.014 0.000 1.198 2027 A CA 0.712 52.757 52.037 0.013 0.000 0.628 2027 A CB 0.030 19.039 19.000 0.016 0.000 0.847 2027 A HN 0.659 nan 8.150 nan 0.000 0.449 2028 D N -0.889 119.520 120.400 0.016 0.000 2.344 2028 D HA 0.420 5.061 4.640 0.001 0.000 0.239 2028 D C 0.196 176.502 176.300 0.010 0.000 1.064 2028 D CA -0.282 53.728 54.000 0.016 0.000 0.829 2028 D CB 1.441 42.255 40.800 0.024 0.000 1.129 2028 D HN 0.112 nan 8.370 nan 0.000 0.506 2029 K N 1.638 122.042 120.400 0.007 0.000 2.459 2029 K HA 0.102 4.423 4.320 0.001 0.000 0.193 2029 K C 0.399 176.997 176.600 -0.003 0.000 1.030 2029 K CA 0.229 56.516 56.287 -0.001 0.000 1.026 2029 K CB 0.265 32.765 32.500 -0.001 0.000 0.809 2029 K HN 0.295 nan 8.250 nan 0.000 0.504 2030 N N 0.851 119.554 118.700 0.006 0.000 2.732 2030 N HA 0.053 4.794 4.740 0.001 0.000 0.230 2030 N C -1.370 174.155 175.510 0.024 0.000 1.487 2030 N CA -0.427 52.628 53.050 0.008 0.000 0.765 2030 N CB 0.507 38.997 38.487 0.005 0.000 1.384 2030 N HN 0.133 nan 8.380 nan 0.000 0.530 2031 C N 0.464 119.781 119.300 0.028 0.000 2.358 2031 C HA 0.904 5.365 4.460 0.001 0.000 0.342 2031 C C 1.080 176.096 174.990 0.044 0.000 1.234 2031 C CA -0.651 58.394 59.018 0.045 0.000 1.969 2031 C CB 0.194 27.963 27.740 0.050 0.000 2.346 2031 C HN 0.518 nan 8.230 nan 0.000 0.525 2032 A N 3.293 126.151 122.820 0.064 0.000 2.366 2032 A HA 0.466 4.787 4.320 0.001 0.000 0.272 2032 A C 0.849 178.408 177.584 -0.042 0.000 1.135 2032 A CA -0.443 51.630 52.037 0.061 0.000 0.804 2032 A CB 0.256 19.353 19.000 0.162 0.000 1.064 2032 A HN 0.964 nan 8.150 nan 0.000 0.499 2033 K N 1.722 122.070 120.400 -0.086 0.000 2.372 2033 K HA 0.163 4.484 4.320 0.001 0.000 0.200 2033 K C -0.780 175.586 176.600 -0.389 0.000 1.022 2033 K CA -0.195 55.966 56.287 -0.210 0.000 1.125 2033 K CB 0.107 32.571 32.500 -0.060 0.000 0.855 2033 K HN 0.417 nan 8.250 nan 0.000 0.524 2034 L N 2.605 123.672 121.223 -0.260 0.000 2.255 2034 L HA 0.197 4.537 4.340 0.001 0.000 0.289 2034 L C -0.427 176.363 176.870 -0.134 0.000 1.046 2034 L CA -0.265 54.516 54.840 -0.099 0.000 0.816 2034 L CB 0.170 42.330 42.059 0.169 0.000 1.197 2034 L HN 0.108 nan 8.230 nan 0.000 0.427 2035 H N 3.490 122.645 119.070 0.142 0.000 2.492 2035 H HA 0.434 4.990 4.556 0.001 0.000 0.345 2035 H C -0.314 174.918 175.328 -0.161 0.000 1.136 2035 H CA -0.607 55.436 56.048 -0.007 0.000 1.202 2035 H CB 1.918 31.664 29.762 -0.026 0.000 1.524 2035 H HN 0.416 nan 8.280 nan 0.000 0.506 2036 R N 2.916 123.192 120.500 -0.374 0.000 2.294 2036 R HA 0.301 4.642 4.340 0.001 0.000 0.319 2036 R C 0.327 176.317 176.300 -0.517 0.000 0.984 2036 R CA -0.248 55.279 56.100 -0.956 0.000 0.861 2036 R CB 0.458 29.901 30.300 -1.428 0.000 1.104 2036 R HN 0.632 nan 8.270 nan 0.000 0.451 2037 I N 1.170 121.473 120.570 -0.445 0.000 3.039 2037 I HA 0.037 4.207 4.170 0.001 0.000 0.270 2037 I C 0.655 176.634 176.117 -0.230 0.000 1.150 2037 I CA 0.315 61.466 61.300 -0.249 0.000 1.448 2037 I CB 0.560 38.476 38.000 -0.141 0.000 1.197 2037 I HN 0.584 nan 8.210 nan 0.000 0.450 2038 S N -0.676 114.867 115.700 -0.261 0.000 2.651 2038 S HA 0.418 4.889 4.470 0.001 0.000 0.279 2038 S C -2.306 172.168 174.600 -0.210 0.000 1.148 2038 S CA -1.223 56.872 58.200 -0.174 0.000 0.837 2038 S CB 1.539 64.697 63.200 -0.071 0.000 1.138 2038 S HN -0.268 nan 8.310 nan 0.000 0.478 2039 P HA -0.126 nan 4.420 nan 0.000 0.217 2039 P C 0.130 177.528 177.300 0.163 0.000 1.162 2039 P CA 1.825 64.932 63.100 0.011 0.000 0.901 2039 P CB -0.010 31.718 31.700 0.047 0.000 0.793 2040 K N -1.423 119.062 120.400 0.142 0.000 2.699 2040 K HA 0.322 4.643 4.320 0.001 0.000 0.210 2040 K C -0.036 176.706 176.600 0.236 0.000 1.076 2040 K CA -0.077 56.356 56.287 0.244 0.000 1.109 2040 K CB 0.375 32.967 32.500 0.152 0.000 0.862 2040 K HN 0.175 nan 8.250 nan 0.000 0.470 2041 I N 1.175 121.840 120.570 0.159 0.000 2.493 2041 I HA 0.294 4.465 4.170 0.001 0.000 0.279 2041 I C -1.254 174.890 176.117 0.045 0.000 1.045 2041 I CA -0.769 60.607 61.300 0.126 0.000 1.106 2041 I CB 0.772 38.792 38.000 0.034 0.000 1.216 2041 I HN 0.028 nan 8.210 nan 0.000 0.459 2042 W N 5.894 127.195 121.300 0.002 0.000 2.647 2042 W HA 0.714 5.375 4.660 0.001 0.000 0.353 2042 W C -0.119 176.408 176.519 0.013 0.000 1.080 2042 W CA -0.674 56.668 57.345 -0.005 0.000 1.208 2042 W CB 1.567 31.013 29.460 -0.024 0.000 1.396 2042 W HN 0.509 nan 8.180 nan 0.000 0.573 2043 C N 0.114 119.562 119.300 0.248 0.000 2.994 2043 C HA 0.957 5.418 4.460 0.001 0.000 0.305 2043 C C -0.352 174.735 174.990 0.161 0.000 1.251 2043 C CA -1.214 57.907 59.018 0.172 0.000 1.478 2043 C CB 0.792 28.605 27.740 0.122 0.000 1.922 2043 C HN 0.983 nan 8.230 nan 0.000 0.472 2044 A N 1.290 124.181 122.820 0.118 0.000 2.276 2044 A HA 0.829 5.149 4.320 0.001 0.000 0.316 2044 A C 0.281 177.930 177.584 0.107 0.000 1.229 2044 A CA 0.299 52.384 52.037 0.081 0.000 0.851 2044 A CB 0.378 19.414 19.000 0.060 0.000 1.165 2044 A HN 2.076 nan 8.150 nan 0.000 0.513 2045 G N 0.841 109.710 108.800 0.116 0.000 2.335 2045 G HA2 0.661 4.621 3.960 0.001 0.000 0.314 2045 G HA3 0.661 4.621 3.960 0.001 0.000 0.314 2045 G C -0.344 174.634 174.900 0.129 0.000 1.129 2045 G CA 0.280 45.490 45.100 0.184 0.000 0.912 2045 G HN 1.473 nan 8.290 nan 0.000 0.443 2046 A N 1.567 124.469 122.820 0.137 0.000 2.422 2046 A HA 1.026 5.346 4.320 0.001 0.000 0.302 2046 A C 0.420 178.105 177.584 0.169 0.000 1.041 2046 A CA 0.255 52.361 52.037 0.114 0.000 0.708 2046 A CB 1.534 20.578 19.000 0.074 0.000 1.257 2046 A HN 2.409 nan 8.150 nan 0.000 0.414 2047 G N 0.008 108.881 108.800 0.122 0.000 2.250 2047 G HA2 0.273 4.234 3.960 0.001 0.000 0.196 2047 G HA3 0.273 4.234 3.960 0.001 0.000 0.196 2047 G C -0.222 174.746 174.900 0.114 0.000 1.308 2047 G CA -0.129 45.066 45.100 0.159 0.000 1.207 2047 G HN 1.300 nan 8.290 nan 0.000 0.505 2048 T N 2.246 116.871 114.554 0.119 0.000 2.784 2048 T HA 0.454 4.805 4.350 0.001 0.000 0.291 2048 T C 1.819 176.560 174.700 0.067 0.000 0.942 2048 T CA 1.116 63.263 62.100 0.077 0.000 1.161 2048 T CB 1.030 69.936 68.868 0.063 0.000 0.885 2048 T HN 1.642 nan 8.240 nan 0.000 0.534 2049 A N 4.421 127.278 122.820 0.062 0.000 1.896 2049 A HA -0.179 4.142 4.320 0.001 0.000 0.220 2049 A C 2.588 180.199 177.584 0.046 0.000 1.206 2049 A CA 2.205 54.282 52.037 0.067 0.000 0.647 2049 A CB -1.231 17.803 19.000 0.057 0.000 0.828 2049 A HN 0.958 nan 8.150 nan 0.000 0.455 2050 A N -0.887 121.949 122.820 0.025 0.000 1.972 2050 A HA -0.175 4.146 4.320 0.001 0.000 0.219 2050 A C 1.765 179.334 177.584 -0.026 0.000 1.169 2050 A CA 1.980 54.017 52.037 -0.001 0.000 0.635 2050 A CB -0.529 18.473 19.000 0.002 0.000 0.810 2050 A HN 0.518 nan 8.150 nan 0.000 0.446 2051 D N -0.701 119.691 120.400 -0.013 0.000 2.162 2051 D HA -0.084 4.557 4.640 0.001 0.000 0.203 2051 D C 2.357 178.624 176.300 -0.056 0.000 0.967 2051 D CA 1.895 55.874 54.000 -0.035 0.000 0.840 2051 D CB -0.575 40.212 40.800 -0.020 0.000 0.972 2051 D HN 0.619 nan 8.370 nan 0.000 0.482 2052 T N -0.983 113.555 114.554 -0.028 0.000 2.788 2052 T HA -0.163 4.188 4.350 0.001 0.000 0.268 2052 T C 1.872 176.419 174.700 -0.255 0.000 1.044 2052 T CA 1.318 63.390 62.100 -0.048 0.000 1.139 2052 T CB -0.005 68.923 68.868 0.099 0.000 0.867 2052 T HN -0.072 nan 8.240 nan 0.000 0.454 2053 E N 2.101 122.130 120.200 -0.284 0.000 2.015 2053 E HA 0.129 4.479 4.350 0.001 0.000 0.191 2053 E C 2.467 178.915 176.600 -0.253 0.000 0.991 2053 E CA 1.465 57.622 56.400 -0.405 0.000 0.802 2053 E CB -1.002 28.567 29.700 -0.218 0.000 0.759 2053 E HN 0.550 nan 8.360 nan 0.000 0.447 2054 A N 0.269 122.997 122.820 -0.155 0.000 1.883 2054 A HA -0.170 4.150 4.320 0.001 0.000 0.217 2054 A C 2.536 180.038 177.584 -0.136 0.000 1.186 2054 A CA 1.823 53.787 52.037 -0.121 0.000 0.624 2054 A CB -1.022 17.928 19.000 -0.083 0.000 0.822 2054 A HN 0.260 nan 8.150 nan 0.000 0.444 2055 V N -0.747 119.088 119.914 -0.130 0.000 2.970 2055 V HA -0.109 4.011 4.120 0.001 0.000 0.260 2055 V C 2.483 178.487 176.094 -0.149 0.000 1.100 2055 V CA 2.332 64.555 62.300 -0.128 0.000 1.122 2055 V CB -0.504 31.276 31.823 -0.072 0.000 0.721 2055 V HN 0.660 nan 8.190 nan 0.000 0.483 2056 T N -0.851 113.600 114.554 -0.173 0.000 2.814 2056 T HA -0.131 4.219 4.350 0.001 0.000 0.254 2056 T C 1.786 176.383 174.700 -0.171 0.000 1.037 2056 T CA 1.281 63.276 62.100 -0.175 0.000 1.143 2056 T CB -0.083 68.638 68.868 -0.244 0.000 0.866 2056 T HN 0.502 nan 8.240 nan 0.000 0.431 2057 Q N 0.296 119.989 119.800 -0.179 0.000 2.173 2057 Q HA -0.164 4.177 4.340 0.001 0.000 0.208 2057 Q C 2.192 178.111 176.000 -0.135 0.000 0.989 2057 Q CA 1.321 57.036 55.803 -0.146 0.000 0.872 2057 Q CB -0.290 28.372 28.738 -0.127 0.000 0.909 2057 Q HN 0.319 nan 8.270 nan 0.000 0.420 2058 L N 0.148 121.280 121.223 -0.152 0.000 1.982 2058 L HA -0.114 4.226 4.340 0.001 0.000 0.206 2058 L C 1.926 178.694 176.870 -0.171 0.000 1.078 2058 L CA 1.472 56.211 54.840 -0.168 0.000 0.749 2058 L CB -0.733 41.188 42.059 -0.229 0.000 0.894 2058 L HN 0.070 nan 8.230 nan 0.000 0.436 2059 I N 0.935 121.390 120.570 -0.192 0.000 2.381 2059 I HA -0.220 3.951 4.170 0.001 0.000 0.255 2059 I C 2.429 178.470 176.117 -0.127 0.000 1.140 2059 I CA 1.544 62.745 61.300 -0.164 0.000 1.404 2059 I CB -1.588 36.324 38.000 -0.146 0.000 1.075 2059 I HN 0.460 nan 8.210 nan 0.000 0.433 2060 G N -1.563 107.161 108.800 -0.127 0.000 2.408 2060 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 2060 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 2060 G C 1.761 176.603 174.900 -0.096 0.000 1.156 2060 G CA 0.847 45.876 45.100 -0.118 0.000 0.793 2060 G HN 0.446 nan 8.290 nan 0.000 0.535 2061 S N 1.002 116.645 115.700 -0.095 0.000 2.345 2061 S HA -0.147 4.323 4.470 0.001 0.000 0.220 2061 S C 2.356 176.923 174.600 -0.054 0.000 1.031 2061 S CA 1.643 59.801 58.200 -0.071 0.000 0.996 2061 S CB -0.423 62.733 63.200 -0.073 0.000 0.882 2061 S HN 0.315 nan 8.310 nan 0.000 0.445 2062 N N 1.686 120.344 118.700 -0.070 0.000 2.061 2062 N HA -0.058 4.683 4.740 0.001 0.000 0.193 2062 N C 1.757 177.254 175.510 -0.022 0.000 1.030 2062 N CA 1.433 54.451 53.050 -0.054 0.000 0.856 2062 N CB -0.666 37.766 38.487 -0.092 0.000 1.023 2062 N HN 0.392 nan 8.380 nan 0.000 0.424 2063 I N 1.478 122.020 120.570 -0.046 0.000 2.454 2063 I HA -0.201 3.970 4.170 0.001 0.000 0.254 2063 I C 2.243 178.383 176.117 0.037 0.000 1.156 2063 I CA 1.032 62.321 61.300 -0.017 0.000 1.433 2063 I CB -0.431 37.537 38.000 -0.052 0.000 1.082 2063 I HN 0.333 nan 8.210 nan 0.000 0.432 2064 E N 0.859 121.062 120.200 0.006 0.000 2.046 2064 E HA -0.191 4.159 4.350 0.001 0.000 0.190 2064 E C 2.373 178.996 176.600 0.038 0.000 0.982 2064 E CA 0.775 57.181 56.400 0.010 0.000 0.800 2064 E CB 0.012 29.701 29.700 -0.018 0.000 0.756 2064 E HN 0.430 nan 8.360 nan 0.000 0.449 2065 L N 0.519 121.768 121.223 0.043 0.000 2.201 2065 L HA -0.161 4.179 4.340 0.001 0.000 0.212 2065 L C 2.774 179.706 176.870 0.103 0.000 1.105 2065 L CA 1.006 55.882 54.840 0.061 0.000 0.775 2065 L CB -0.502 41.585 42.059 0.047 0.000 0.913 2065 L HN 0.340 nan 8.230 nan 0.000 0.440 2066 H N -0.852 118.224 119.070 0.010 0.000 2.403 2066 H HA -0.096 4.460 4.556 0.001 0.000 0.298 2066 H C 2.372 177.730 175.328 0.050 0.000 1.059 2066 H CA 1.418 57.475 56.048 0.016 0.000 1.363 2066 H CB 0.438 30.184 29.762 -0.026 0.000 1.410 2066 H HN 0.277 nan 8.280 nan 0.000 0.528 2067 S N -0.060 115.701 115.700 0.103 0.000 2.507 2067 S HA -0.060 4.411 4.470 0.001 0.000 0.235 2067 S C 1.855 176.459 174.600 0.007 0.000 0.988 2067 S CA 0.532 58.760 58.200 0.046 0.000 0.944 2067 S CB -0.086 63.151 63.200 0.062 0.000 0.762 2067 S HN 0.253 nan 8.310 nan 0.000 0.526 2068 L N -0.327 120.907 121.223 0.019 0.000 2.316 2068 L HA 0.351 4.692 4.340 0.001 0.000 0.207 2068 L C 1.964 178.842 176.870 0.014 0.000 1.070 2068 L CA 1.026 55.875 54.840 0.014 0.000 0.820 2068 L CB -1.184 40.889 42.059 0.024 0.000 0.992 2068 L HN 0.378 nan 8.230 nan 0.000 0.466 2069 Y N 0.720 120.955 120.300 -0.108 0.000 2.181 2069 Y HA -0.264 4.286 4.550 0.001 0.000 0.288 2069 Y C 2.539 178.354 175.900 -0.142 0.000 1.146 2069 Y CA 2.153 60.181 58.100 -0.120 0.000 1.164 2069 Y CB -0.078 38.295 38.460 -0.145 0.000 0.982 2069 Y HN 0.317 nan 8.280 nan 0.000 0.515 2070 T N -3.657 110.897 114.554 -0.000 0.000 3.107 2070 T HA 0.085 4.436 4.350 0.001 0.000 0.249 2070 T C 0.826 175.502 174.700 -0.040 0.000 1.096 2070 T CA 0.483 62.555 62.100 -0.046 0.000 1.012 2070 T CB -0.541 68.230 68.868 -0.162 0.000 0.977 2070 T HN 0.275 nan 8.240 nan 0.000 0.527 2071 S N 0.645 116.322 115.700 -0.038 0.000 3.581 2071 S HA -0.170 4.301 4.470 0.001 0.000 0.354 2071 S C 0.076 174.670 174.600 -0.010 0.000 1.059 2071 S CA 0.486 58.671 58.200 -0.026 0.000 1.060 2071 S CB -1.661 61.519 63.200 -0.034 0.000 0.908 2071 S HN 0.796 nan 8.310 nan 0.000 0.475 2072 R N 0.321 120.819 120.500 -0.003 0.000 2.673 2072 R HA 0.293 4.633 4.340 0.001 0.000 0.281 2072 R C -0.622 175.699 176.300 0.034 0.000 0.991 2072 R CA -0.895 55.215 56.100 0.017 0.000 0.896 2072 R CB 1.064 31.378 30.300 0.022 0.000 1.201 2072 R HN 0.167 nan 8.270 nan 0.000 0.457 2073 E N 3.139 123.362 120.200 0.038 0.000 2.452 2073 E HA 0.038 4.389 4.350 0.001 0.000 0.261 2073 E C -2.144 174.495 176.600 0.065 0.000 0.987 2073 E CA -1.145 55.283 56.400 0.047 0.000 0.926 2073 E CB 0.423 30.149 29.700 0.044 0.000 0.934 2073 E HN 0.230 nan 8.360 nan 0.000 0.452 2074 P HA 0.111 nan 4.420 nan 0.000 0.271 2074 P C -0.416 176.924 177.300 0.068 0.000 1.216 2074 P CA 0.192 63.337 63.100 0.076 0.000 0.771 2074 P CB 0.615 32.345 31.700 0.049 0.000 0.864 2075 R N 1.901 122.439 120.500 0.064 0.000 2.532 2075 R HA 0.286 4.627 4.340 0.001 0.000 0.295 2075 R C 1.103 177.433 176.300 0.050 0.000 0.968 2075 R CA -0.898 55.241 56.100 0.065 0.000 0.916 2075 R CB 1.081 31.412 30.300 0.052 0.000 1.124 2075 R HN 0.163 nan 8.270 nan 0.000 0.463 2076 V N 2.396 122.361 119.914 0.085 0.000 2.287 2076 V HA -0.242 3.878 4.120 0.001 0.000 0.248 2076 V C 2.286 178.432 176.094 0.088 0.000 1.053 2076 V CA 2.253 64.610 62.300 0.096 0.000 1.027 2076 V CB -0.385 31.516 31.823 0.130 0.000 0.646 2076 V HN 0.754 nan 8.190 nan 0.000 0.447 2077 V N -0.808 119.117 119.914 0.018 0.000 2.688 2077 V HA -0.217 3.903 4.120 0.001 0.000 0.256 2077 V C 2.261 178.318 176.094 -0.062 0.000 1.084 2077 V CA 2.539 64.825 62.300 -0.023 0.000 1.103 2077 V CB -0.174 31.581 31.823 -0.113 0.000 0.688 2077 V HN 0.587 nan 8.190 nan 0.000 0.480 2078 S N 0.834 116.503 115.700 -0.051 0.000 2.335 2078 S HA 0.021 4.491 4.470 0.001 0.000 0.217 2078 S C 2.239 176.784 174.600 -0.090 0.000 1.032 2078 S CA 1.449 59.592 58.200 -0.096 0.000 0.985 2078 S CB -0.689 62.439 63.200 -0.120 0.000 0.896 2078 S HN 0.927 nan 8.310 nan 0.000 0.445 2079 A N 1.070 123.858 122.820 -0.052 0.000 2.024 2079 A HA -0.080 4.240 4.320 0.001 0.000 0.220 2079 A C 2.109 179.674 177.584 -0.031 0.000 1.164 2079 A CA 1.283 53.293 52.037 -0.044 0.000 0.643 2079 A CB -0.650 18.340 19.000 -0.016 0.000 0.806 2079 A HN 0.418 nan 8.150 nan 0.000 0.451 2080 L N -1.014 120.200 121.223 -0.016 0.000 1.988 2080 L HA -0.165 4.176 4.340 0.001 0.000 0.207 2080 L C 2.566 179.385 176.870 -0.085 0.000 1.071 2080 L CA 2.443 57.256 54.840 -0.044 0.000 0.744 2080 L CB -0.491 41.499 42.059 -0.115 0.000 0.893 2080 L HN 0.401 nan 8.230 nan 0.000 0.433 2081 Q N -0.882 118.854 119.800 -0.107 0.000 2.181 2081 Q HA -0.213 4.128 4.340 0.001 0.000 0.205 2081 Q C 2.026 177.985 176.000 -0.067 0.000 0.980 2081 Q CA 2.261 58.004 55.803 -0.100 0.000 0.862 2081 Q CB -0.166 28.507 28.738 -0.108 0.000 0.905 2081 Q HN 0.567 nan 8.270 nan 0.000 0.429 2082 M N -1.285 118.271 119.600 -0.073 0.000 2.236 2082 M HA -0.060 4.420 4.480 0.001 0.000 0.266 2082 M C 1.835 178.121 176.300 -0.023 0.000 1.070 2082 M CA 0.935 56.198 55.300 -0.062 0.000 1.137 2082 M CB -0.110 32.427 32.600 -0.105 0.000 1.378 2082 M HN 0.162 nan 8.290 nan 0.000 0.426 2083 L N 0.421 121.627 121.223 -0.030 0.000 2.005 2083 L HA -0.200 4.141 4.340 0.001 0.000 0.207 2083 L C 2.638 179.528 176.870 0.033 0.000 1.072 2083 L CA 1.405 56.244 54.840 -0.001 0.000 0.744 2083 L CB -0.577 41.470 42.059 -0.020 0.000 0.895 2083 L HN 0.272 nan 8.230 nan 0.000 0.433 2084 K N 0.249 120.649 120.400 0.000 0.000 2.034 2084 K HA -0.293 4.027 4.320 0.001 0.000 0.214 2084 K C 2.031 178.674 176.600 0.071 0.000 1.051 2084 K CA 2.063 58.353 56.287 0.004 0.000 0.931 2084 K CB -0.159 32.308 32.500 -0.055 0.000 0.715 2084 K HN 0.295 nan 8.250 nan 0.000 0.446 2085 Q N -1.379 118.466 119.800 0.075 0.000 2.297 2085 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 2085 Q C 1.847 177.966 176.000 0.197 0.000 0.962 2085 Q CA 1.247 57.134 55.803 0.140 0.000 0.879 2085 Q CB -0.007 28.784 28.738 0.088 0.000 0.947 2085 Q HN 0.517 nan 8.270 nan 0.000 0.462 2086 H N 0.470 119.575 119.070 0.059 0.000 2.343 2086 H HA 0.031 4.587 4.556 0.001 0.000 0.303 2086 H C 1.703 177.074 175.328 0.072 0.000 1.068 2086 H CA 1.205 57.281 56.048 0.046 0.000 1.359 2086 H CB -0.004 29.730 29.762 -0.047 0.000 1.402 2086 H HN 0.094 nan 8.280 nan 0.000 0.515 2087 L N -0.750 120.504 121.223 0.052 0.000 2.131 2087 L HA -0.159 4.181 4.340 0.001 0.000 0.210 2087 L C 2.038 178.961 176.870 0.087 0.000 1.092 2087 L CA 1.156 55.986 54.840 -0.016 0.000 0.759 2087 L CB -0.420 41.636 42.059 -0.005 0.000 0.903 2087 L HN 0.292 nan 8.230 nan 0.000 0.435 2088 F N 0.874 120.826 119.950 0.003 0.000 2.293 2088 F HA -0.122 4.406 4.527 0.001 0.000 0.297 2088 F C 2.489 178.313 175.800 0.039 0.000 1.089 2088 F CA 1.173 59.187 58.000 0.025 0.000 1.377 2088 F CB -0.160 38.853 39.000 0.021 0.000 1.051 2088 F HN -0.128 nan 8.300 nan 0.000 0.511 2089 K N -0.582 119.803 120.400 -0.025 0.000 2.160 2089 K HA -0.240 4.081 4.320 0.001 0.000 0.206 2089 K C 0.678 177.163 176.600 -0.192 0.000 1.047 2089 K CA 1.672 57.892 56.287 -0.112 0.000 0.930 2089 K CB -0.452 32.078 32.500 0.050 0.000 0.720 2089 K HN 0.401 nan 8.250 nan 0.000 0.450 2090 Y N 1.502 121.657 120.300 -0.242 0.000 2.811 2090 Y HA 0.108 4.659 4.550 0.001 0.000 0.330 2090 Y C -0.137 175.703 175.900 -0.100 0.000 1.081 2090 Y CA -0.758 57.239 58.100 -0.172 0.000 1.408 2090 Y CB 0.466 38.803 38.460 -0.204 0.000 1.235 2090 Y HN 0.065 nan 8.280 nan 0.000 0.529 2091 Q N 0.338 120.085 119.800 -0.087 0.000 2.299 2091 Q HA -0.289 4.051 4.340 0.001 0.000 0.291 2091 Q C 1.584 177.505 176.000 -0.132 0.000 1.133 2091 Q CA 1.448 57.215 55.803 -0.061 0.000 0.941 2091 Q CB -1.740 27.012 28.738 0.023 0.000 1.296 2091 Q HN 0.951 nan 8.270 nan 0.000 0.531 2092 G N -0.941 107.714 108.800 -0.241 0.000 2.179 2092 G HA2 -0.355 3.606 3.960 0.001 0.000 0.260 2092 G HA3 -0.355 3.606 3.960 0.001 0.000 0.260 2092 G C 0.539 175.194 174.900 -0.407 0.000 0.977 2092 G CA 0.401 45.105 45.100 -0.659 0.000 0.641 2092 G HN 0.607 nan 8.290 nan 0.000 0.533 2093 H N -0.129 118.872 119.070 -0.115 0.000 2.563 2093 H HA 0.181 4.738 4.556 0.001 0.000 0.272 2093 H C 1.202 176.516 175.328 -0.024 0.000 1.005 2093 H CA 0.874 56.900 56.048 -0.036 0.000 1.171 2093 H CB 0.280 30.049 29.762 0.012 0.000 1.351 2093 H HN 0.393 nan 8.280 nan 0.000 0.602 2094 I N 1.026 121.600 120.570 0.007 0.000 2.330 2094 I HA 0.141 4.311 4.170 0.001 0.000 0.289 2094 I C 0.830 176.891 176.117 -0.094 0.000 1.001 2094 I CA -0.427 60.838 61.300 -0.058 0.000 1.193 2094 I CB 1.825 39.727 38.000 -0.163 0.000 1.345 2094 I HN 0.003 nan 8.210 nan 0.000 0.461 2095 G N 5.933 114.716 108.800 -0.027 0.000 3.458 2095 G HA2 0.483 4.444 3.960 0.001 0.000 0.256 2095 G HA3 0.483 4.444 3.960 0.001 0.000 0.256 2095 G C 0.143 175.077 174.900 0.056 0.000 0.938 2095 G CA -0.153 44.970 45.100 0.040 0.000 1.890 2095 G HN 0.661 nan 8.290 nan 0.000 0.639 2096 A N 1.055 123.798 122.820 -0.128 0.000 2.318 2096 A HA 0.771 5.092 4.320 0.001 0.000 0.324 2096 A C -1.435 175.975 177.584 -0.291 0.000 1.170 2096 A CA -0.665 51.322 52.037 -0.083 0.000 0.810 2096 A CB 1.044 19.994 19.000 -0.082 0.000 1.198 2096 A HN 0.405 nan 8.150 nan 0.000 0.484 2097 Y N 2.392 122.694 120.300 0.002 0.000 2.363 2097 Y HA 0.531 5.081 4.550 0.001 0.000 0.325 2097 Y C -0.343 175.532 175.900 -0.042 0.000 0.984 2097 Y CA -0.463 57.614 58.100 -0.039 0.000 1.248 2097 Y CB 1.464 39.911 38.460 -0.022 0.000 1.116 2097 Y HN 0.537 nan 8.280 nan 0.000 0.470 2098 L N 4.412 125.646 121.223 0.018 0.000 2.342 2098 L HA 0.648 4.989 4.340 0.001 0.000 0.271 2098 L C -0.525 176.358 176.870 0.021 0.000 1.008 2098 L CA -0.981 53.882 54.840 0.039 0.000 0.818 2098 L CB 2.420 44.499 42.059 0.034 0.000 1.296 2098 L HN 0.481 nan 8.230 nan 0.000 0.427 2099 I N 2.705 123.306 120.570 0.052 0.000 2.312 2099 I HA 0.310 4.480 4.170 0.001 0.000 0.290 2099 I C -0.548 175.617 176.117 0.080 0.000 1.008 2099 I CA -0.616 60.718 61.300 0.057 0.000 1.226 2099 I CB 1.848 39.881 38.000 0.055 0.000 1.371 2099 I HN 0.209 nan 8.210 nan 0.000 0.468 2100 V N 6.373 126.343 119.914 0.094 0.000 2.370 2100 V HA 0.786 4.906 4.120 0.001 0.000 0.283 2100 V C 0.175 176.311 176.094 0.071 0.000 1.023 2100 V CA -0.119 62.246 62.300 0.108 0.000 0.857 2100 V CB 1.439 33.345 31.823 0.139 0.000 0.985 2100 V HN 0.885 nan 8.190 nan 0.000 0.443 2101 A N 3.940 126.802 122.820 0.069 0.000 2.566 2101 A HA 1.068 5.388 4.320 0.001 0.000 0.292 2101 A C -0.173 177.454 177.584 0.073 0.000 1.112 2101 A CA -0.068 51.977 52.037 0.015 0.000 0.707 2101 A CB 2.171 21.178 19.000 0.011 0.000 1.302 2101 A HN 1.605 nan 8.150 nan 0.000 0.409 2102 G N -1.623 107.200 108.800 0.038 0.000 2.324 2102 G HA2 0.625 4.586 3.960 0.001 0.000 0.293 2102 G HA3 0.625 4.586 3.960 0.001 0.000 0.293 2102 G C -1.268 173.651 174.900 0.032 0.000 1.297 2102 G CA 0.244 45.392 45.100 0.081 0.000 0.853 2102 G HN 2.061 nan 8.290 nan 0.000 0.535 2103 V N -0.942 119.001 119.914 0.048 0.000 2.540 2103 V HA 0.854 4.975 4.120 0.001 0.000 0.302 2103 V C -0.787 175.341 176.094 0.057 0.000 1.035 2103 V CA -0.482 61.823 62.300 0.009 0.000 0.873 2103 V CB 1.216 33.024 31.823 -0.025 0.000 0.992 2103 V HN 1.153 nan 8.190 nan 0.000 0.428 2104 D N 3.539 123.982 120.400 0.071 0.000 2.585 2104 D HA 0.613 5.253 4.640 0.001 0.000 0.254 2104 D C -2.401 173.934 176.300 0.058 0.000 1.067 2104 D CA -2.283 51.769 54.000 0.086 0.000 1.090 2104 D CB 1.004 41.883 40.800 0.132 0.000 1.408 2104 D HN 0.238 nan 8.370 nan 0.000 0.554 2105 P HA -0.088 nan 4.420 nan 0.000 0.225 2105 P C 0.731 178.062 177.300 0.051 0.000 1.141 2105 P CA 1.544 64.671 63.100 0.044 0.000 0.774 2105 P CB -0.176 31.553 31.700 0.047 0.000 0.760 2106 T N -5.801 108.808 114.554 0.091 0.000 3.069 2106 T HA 0.528 4.878 4.350 0.001 0.000 0.252 2106 T C 0.944 175.647 174.700 0.005 0.000 1.053 2106 T CA 0.151 62.315 62.100 0.107 0.000 0.964 2106 T CB 0.314 69.313 68.868 0.218 0.000 1.005 2106 T HN 0.285 nan 8.240 nan 0.000 0.532 2107 G N 1.841 110.581 108.800 -0.100 0.000 2.337 2107 G HA2 0.154 4.115 3.960 0.001 0.000 0.197 2107 G HA3 0.154 4.115 3.960 0.001 0.000 0.197 2107 G C -0.590 174.037 174.900 -0.456 0.000 1.238 2107 G CA -0.475 44.475 45.100 -0.250 0.000 1.119 2107 G HN 1.088 nan 8.290 nan 0.000 0.514 2108 S N 0.374 115.767 115.700 -0.512 0.000 2.508 2108 S HA 0.785 5.256 4.470 0.001 0.000 0.284 2108 S C -0.508 173.657 174.600 -0.724 0.000 1.192 2108 S CA -0.509 57.395 58.200 -0.494 0.000 1.070 2108 S CB 1.471 64.462 63.200 -0.347 0.000 1.004 2108 S HN 0.885 nan 8.310 nan 0.000 0.493 2109 H N 1.396 120.311 119.070 -0.258 0.000 2.717 2109 H HA 0.675 5.232 4.556 0.001 0.000 0.366 2109 H C -1.262 173.713 175.328 -0.588 0.000 1.132 2109 H CA -0.851 54.901 56.048 -0.493 0.000 1.180 2109 H CB 1.796 31.254 29.762 -0.508 0.000 1.678 2109 H HN 0.658 nan 8.280 nan 0.000 0.537 2110 L N 3.157 123.948 121.223 -0.720 0.000 2.528 2110 L HA 0.494 4.835 4.340 0.001 0.000 0.267 2110 L C -2.100 174.478 176.870 -0.487 0.000 0.961 2110 L CA -0.353 54.196 54.840 -0.485 0.000 0.866 2110 L CB 0.777 42.698 42.059 -0.230 0.000 1.248 2110 L HN 0.281 nan 8.230 nan 0.000 0.404 2111 F N 1.671 121.619 119.950 -0.003 0.000 2.603 2111 F HA 0.845 5.372 4.527 0.001 0.000 0.317 2111 F C 0.103 175.893 175.800 -0.017 0.000 1.066 2111 F CA -0.733 57.255 58.000 -0.020 0.000 0.941 2111 F CB 2.410 41.394 39.000 -0.027 0.000 1.291 2111 F HN 0.496 nan 8.300 nan 0.000 0.472 2112 S N 1.157 116.970 115.700 0.188 0.000 2.521 2112 S HA 0.894 5.365 4.470 0.001 0.000 0.295 2112 S C -1.190 173.411 174.600 0.001 0.000 1.098 2112 S CA -0.601 57.630 58.200 0.051 0.000 0.999 2112 S CB 1.354 64.554 63.200 0.000 0.000 1.034 2112 S HN 0.477 nan 8.310 nan 0.000 0.483 2113 I N 3.701 124.226 120.570 -0.075 0.000 2.436 2113 I HA 0.430 4.601 4.170 0.001 0.000 0.289 2113 I C 0.047 176.052 176.117 -0.186 0.000 1.010 2113 I CA -0.653 60.609 61.300 -0.064 0.000 1.098 2113 I CB 1.622 39.603 38.000 -0.031 0.000 1.266 2113 I HN 0.677 nan 8.210 nan 0.000 0.434 2114 H N 3.765 122.817 119.070 -0.031 0.000 2.525 2114 H HA 0.363 4.920 4.556 0.001 0.000 0.340 2114 H C 0.763 175.895 175.328 -0.326 0.000 1.168 2114 H CA -0.523 55.450 56.048 -0.126 0.000 1.247 2114 H CB 1.903 31.714 29.762 0.082 0.000 1.568 2114 H HN 0.753 nan 8.280 nan 0.000 0.536 2115 A N 1.122 123.540 122.820 -0.671 0.000 1.978 2115 A HA -0.187 4.134 4.320 0.001 0.000 0.220 2115 A C 1.585 179.022 177.584 -0.246 0.000 1.170 2115 A CA 1.326 53.018 52.037 -0.575 0.000 0.636 2115 A CB -0.567 17.955 19.000 -0.797 0.000 0.810 2115 A HN 0.699 nan 8.150 nan 0.000 0.448 2116 H N -1.630 117.413 119.070 -0.045 0.000 2.548 2116 H HA 0.162 4.719 4.556 0.001 0.000 0.268 2116 H C 1.635 177.063 175.328 0.167 0.000 0.975 2116 H CA 1.008 57.099 56.048 0.072 0.000 1.195 2116 H CB 0.273 30.083 29.762 0.079 0.000 1.397 2116 H HN 0.651 nan 8.280 nan 0.000 0.572 2117 G N 0.825 109.724 108.800 0.165 0.000 2.175 2117 G HA2 -0.241 3.719 3.960 0.001 0.000 0.182 2117 G HA3 -0.241 3.719 3.960 0.001 0.000 0.182 2117 G C 0.121 175.022 174.900 0.001 0.000 1.003 2117 G CA 0.199 45.358 45.100 0.097 0.000 0.666 2117 G HN 0.356 nan 8.290 nan 0.000 0.506 2118 S N 0.718 116.449 115.700 0.051 0.000 2.580 2118 S HA 0.676 5.146 4.470 0.001 0.000 0.274 2118 S C 0.327 174.978 174.600 0.086 0.000 1.329 2118 S CA 0.402 58.617 58.200 0.026 0.000 1.036 2118 S CB 1.808 65.013 63.200 0.008 0.000 0.919 2118 S HN 1.385 nan 8.310 nan 0.000 0.515 2119 T N -1.054 113.510 114.554 0.017 0.000 2.893 2119 T HA 0.635 4.985 4.350 0.001 0.000 0.291 2119 T C -1.656 173.055 174.700 0.017 0.000 1.028 2119 T CA -0.952 61.155 62.100 0.011 0.000 0.995 2119 T CB 1.642 70.440 68.868 -0.116 0.000 1.051 2119 T HN 0.519 nan 8.240 nan 0.000 0.470 2120 D N 1.069 121.507 120.400 0.065 0.000 2.780 2120 D HA 0.467 5.107 4.640 0.001 0.000 0.242 2120 D C -1.073 175.306 176.300 0.132 0.000 1.135 2120 D CA -0.377 53.669 54.000 0.077 0.000 0.859 2120 D CB 2.828 43.702 40.800 0.124 0.000 1.530 2120 D HN 0.516 nan 8.370 nan 0.000 0.493 2121 V N 1.183 121.171 119.914 0.124 0.000 2.547 2121 V HA 0.918 5.039 4.120 0.001 0.000 0.299 2121 V C -0.054 176.077 176.094 0.061 0.000 1.040 2121 V CA 0.139 62.594 62.300 0.260 0.000 0.913 2121 V CB 1.304 33.306 31.823 0.298 0.000 0.992 2121 V HN 0.721 nan 8.190 nan 0.000 0.449 2122 G N 4.089 112.862 108.800 -0.045 0.000 2.548 2122 G HA2 0.360 4.321 3.960 0.001 0.000 0.301 2122 G HA3 0.360 4.321 3.960 0.001 0.000 0.301 2122 G C -1.077 173.623 174.900 -0.334 0.000 1.349 2122 G CA -0.086 44.910 45.100 -0.172 0.000 0.792 2122 G HN 0.617 nan 8.290 nan 0.000 0.481 2123 Y N -0.761 119.329 120.300 -0.350 0.000 2.558 2123 Y HA 0.323 4.874 4.550 0.001 0.000 0.273 2123 Y C 0.463 176.183 175.900 -0.301 0.000 1.100 2123 Y CA 0.396 58.316 58.100 -0.299 0.000 1.276 2123 Y CB 0.658 38.853 38.460 -0.442 0.000 1.196 2123 Y HN 0.521 nan 8.280 nan 0.000 0.527 2124 Y N -1.190 118.952 120.300 -0.262 0.000 2.457 2124 Y HA 0.773 5.323 4.550 0.001 0.000 0.343 2124 Y C -1.548 174.287 175.900 -0.107 0.000 0.994 2124 Y CA -2.121 55.852 58.100 -0.212 0.000 1.031 2124 Y CB 1.111 39.349 38.460 -0.370 0.000 1.246 2124 Y HN -0.276 nan 8.280 nan 0.000 0.449 2125 L N 3.449 124.741 121.223 0.116 0.000 2.424 2125 L HA 0.830 5.171 4.340 0.001 0.000 0.258 2125 L C -0.885 176.044 176.870 0.099 0.000 0.995 2125 L CA -0.960 53.929 54.840 0.081 0.000 0.821 2125 L CB 2.861 44.946 42.059 0.044 0.000 1.383 2125 L HN 0.932 nan 8.230 nan 0.000 0.410 2126 S N 1.922 117.676 115.700 0.090 0.000 2.536 2126 S HA 0.856 5.326 4.470 0.001 0.000 0.271 2126 S C -1.289 173.350 174.600 0.064 0.000 1.134 2126 S CA -0.764 57.480 58.200 0.073 0.000 0.897 2126 S CB 2.017 65.261 63.200 0.074 0.000 1.094 2126 S HN 0.517 nan 8.310 nan 0.000 0.473 2127 L N 1.446 122.697 121.223 0.047 0.000 2.359 2127 L HA 0.891 5.231 4.340 0.001 0.000 0.256 2127 L C 0.593 177.472 176.870 0.015 0.000 1.026 2127 L CA -0.044 54.819 54.840 0.038 0.000 0.828 2127 L CB 2.034 44.114 42.059 0.035 0.000 1.406 2127 L HN 1.387 nan 8.230 nan 0.000 0.413 2128 G N 0.419 109.206 108.800 -0.021 0.000 2.610 2128 G HA2 -0.226 3.734 3.960 0.001 0.000 0.304 2128 G HA3 -0.226 3.734 3.960 0.001 0.000 0.304 2128 G C 0.471 175.349 174.900 -0.037 0.000 1.309 2128 G CA 0.013 45.086 45.100 -0.045 0.000 0.906 2128 G HN 0.937 nan 8.290 nan 0.000 0.521 2129 S N -1.170 114.509 115.700 -0.034 0.000 2.447 2129 S HA 0.199 4.669 4.470 0.001 0.000 0.233 2129 S C 2.072 176.667 174.600 -0.008 0.000 1.006 2129 S CA 1.803 59.988 58.200 -0.024 0.000 0.957 2129 S CB -0.000 63.187 63.200 -0.021 0.000 0.773 2129 S HN 2.191 nan 8.310 nan 0.000 0.507 2130 G N 0.526 109.323 108.800 -0.005 0.000 3.337 2130 G HA2 0.209 4.170 3.960 0.001 0.000 0.246 2130 G HA3 0.209 4.170 3.960 0.001 0.000 0.246 2130 G C 1.012 175.921 174.900 0.014 0.000 1.131 2130 G CA 0.329 45.431 45.100 0.004 0.000 0.773 2130 G HN 0.493 nan 8.290 nan 0.000 0.544 2131 S N 0.218 115.927 115.700 0.014 0.000 2.380 2131 S HA -0.153 4.318 4.470 0.001 0.000 0.229 2131 S C 2.281 176.903 174.600 0.036 0.000 1.043 2131 S CA 1.282 59.499 58.200 0.028 0.000 1.038 2131 S CB -0.090 63.127 63.200 0.029 0.000 0.872 2131 S HN 0.225 nan 8.310 nan 0.000 0.456 2132 L N 1.073 122.314 121.223 0.031 0.000 2.131 2132 L HA 0.246 4.587 4.340 0.001 0.000 0.206 2132 L C 2.730 179.622 176.870 0.037 0.000 1.087 2132 L CA 1.342 56.203 54.840 0.034 0.000 0.767 2132 L CB -0.925 41.151 42.059 0.028 0.000 0.917 2132 L HN 0.367 nan 8.230 nan 0.000 0.441 2133 A N -0.373 122.470 122.820 0.038 0.000 1.877 2133 A HA -0.145 4.176 4.320 0.001 0.000 0.216 2133 A C 2.495 180.109 177.584 0.050 0.000 1.186 2133 A CA 1.785 53.850 52.037 0.047 0.000 0.620 2133 A CB -0.937 18.094 19.000 0.052 0.000 0.822 2133 A HN 0.359 nan 8.150 nan 0.000 0.443 2134 A N -1.082 121.765 122.820 0.044 0.000 1.877 2134 A HA -0.109 4.212 4.320 0.001 0.000 0.216 2134 A C 2.168 179.780 177.584 0.047 0.000 1.186 2134 A CA 2.224 54.289 52.037 0.047 0.000 0.620 2134 A CB -0.498 18.526 19.000 0.041 0.000 0.822 2134 A HN 0.558 nan 8.150 nan 0.000 0.443 2135 M N 0.259 119.888 119.600 0.048 0.000 2.358 2135 M HA 0.019 4.500 4.480 0.001 0.000 0.264 2135 M C 1.923 178.237 176.300 0.023 0.000 1.064 2135 M CA 1.331 56.660 55.300 0.050 0.000 1.093 2135 M CB -0.576 32.066 32.600 0.071 0.000 1.401 2135 M HN 0.377 nan 8.290 nan 0.000 0.440 2136 A N -1.217 121.619 122.820 0.027 0.000 1.929 2136 A HA -0.018 4.303 4.320 0.001 0.000 0.216 2136 A C 2.120 179.706 177.584 0.002 0.000 1.176 2136 A CA 1.573 53.618 52.037 0.013 0.000 0.628 2136 A CB -0.953 18.063 19.000 0.026 0.000 0.816 2136 A HN 0.337 nan 8.150 nan 0.000 0.444 2137 V N 0.365 120.303 119.914 0.040 0.000 2.270 2137 V HA -0.254 3.867 4.120 0.001 0.000 0.245 2137 V C 2.574 178.696 176.094 0.046 0.000 1.043 2137 V CA 1.964 64.321 62.300 0.095 0.000 1.014 2137 V CB -0.849 31.059 31.823 0.141 0.000 0.645 2137 V HN 0.577 nan 8.190 nan 0.000 0.447 2138 L N -0.245 120.972 121.223 -0.010 0.000 2.043 2138 L HA -0.209 4.131 4.340 0.001 0.000 0.212 2138 L C 2.619 179.302 176.870 -0.312 0.000 1.075 2138 L CA 1.565 56.320 54.840 -0.142 0.000 0.752 2138 L CB -0.705 41.238 42.059 -0.194 0.000 0.891 2138 L HN 0.371 nan 8.230 nan 0.000 0.432 2139 E N -0.403 119.660 120.200 -0.229 0.000 2.347 2139 E HA -0.083 4.267 4.350 0.001 0.000 0.196 2139 E C 2.132 178.648 176.600 -0.141 0.000 1.008 2139 E CA 0.821 57.111 56.400 -0.184 0.000 0.852 2139 E CB 0.153 29.822 29.700 -0.051 0.000 0.783 2139 E HN 0.450 nan 8.360 nan 0.000 0.505 2140 S N -0.456 115.118 115.700 -0.212 0.000 2.492 2140 S HA 0.049 4.519 4.470 0.001 0.000 0.218 2140 S C 1.189 175.510 174.600 -0.466 0.000 1.016 2140 S CA 0.046 58.023 58.200 -0.371 0.000 0.916 2140 S CB 0.229 63.098 63.200 -0.552 0.000 0.791 2140 S HN 0.318 nan 8.310 nan 0.000 0.513 2141 H N -2.014 117.061 119.070 0.007 0.000 3.058 2141 H HA 0.227 4.783 4.556 0.001 0.000 0.266 2141 H C -0.721 174.630 175.328 0.039 0.000 1.135 2141 H CA -0.564 55.493 56.048 0.015 0.000 1.174 2141 H CB 0.167 29.934 29.762 0.008 0.000 1.581 2141 H HN 0.370 nan 8.280 nan 0.000 0.553 2142 W N 4.494 125.746 121.300 -0.079 0.000 2.331 2142 W HA 0.270 4.930 4.660 0.001 0.000 0.306 2142 W C 0.024 176.536 176.519 -0.011 0.000 1.162 2142 W CA -0.556 56.744 57.345 -0.075 0.000 1.232 2142 W CB 0.605 29.906 29.460 -0.264 0.000 1.235 2142 W HN -0.035 nan 8.180 nan 0.000 0.479 2143 K N 4.032 124.157 120.400 -0.459 0.000 2.238 2143 K HA 0.480 4.801 4.320 0.001 0.000 0.239 2143 K C -0.683 175.217 176.600 -1.167 0.000 0.987 2143 K CA -1.034 54.961 56.287 -0.488 0.000 0.857 2143 K CB 1.638 33.980 32.500 -0.263 0.000 1.154 2143 K HN 0.513 nan 8.250 nan 0.000 0.439 2144 Q N 0.925 120.287 119.800 -0.730 0.000 2.337 2144 Q HA -0.012 4.329 4.340 0.001 0.000 0.270 2144 Q C -0.946 174.808 176.000 -0.410 0.000 1.002 2144 Q CA 0.731 56.153 55.803 -0.635 0.000 0.888 2144 Q CB 0.304 28.930 28.738 -0.187 0.000 1.222 2144 Q HN 0.682 nan 8.270 nan 0.000 0.400 2145 D N 2.146 122.380 120.400 -0.276 0.000 2.800 2145 D HA -0.164 4.476 4.640 0.001 0.000 0.248 2145 D C -0.693 175.537 176.300 -0.117 0.000 1.091 2145 D CA 0.528 54.463 54.000 -0.108 0.000 0.746 2145 D CB -0.945 39.812 40.800 -0.070 0.000 1.062 2145 D HN 0.510 nan 8.370 nan 0.000 0.431 2146 L N -0.333 120.822 121.223 -0.115 0.000 2.425 2146 L HA 0.302 4.643 4.340 0.001 0.000 0.225 2146 L C 1.781 178.684 176.870 0.055 0.000 1.222 2146 L CA 0.399 55.196 54.840 -0.073 0.000 0.832 2146 L CB 0.255 42.278 42.059 -0.060 0.000 1.238 2146 L HN 0.324 nan 8.230 nan 0.000 0.533 2147 T N -3.476 111.076 114.554 -0.003 0.000 2.940 2147 T HA 0.233 4.584 4.350 0.001 0.000 0.288 2147 T C 0.676 175.257 174.700 -0.199 0.000 1.045 2147 T CA -0.835 61.276 62.100 0.018 0.000 1.018 2147 T CB 1.852 70.707 68.868 -0.022 0.000 1.151 2147 T HN 0.607 nan 8.240 nan 0.000 0.529 2148 K N 0.343 120.608 120.400 -0.224 0.000 2.015 2148 K HA -0.232 4.088 4.320 0.001 0.000 0.216 2148 K C 1.811 178.129 176.600 -0.471 0.000 1.052 2148 K CA 2.354 58.264 56.287 -0.627 0.000 0.937 2148 K CB -0.268 32.118 32.500 -0.189 0.000 0.719 2148 K HN 0.715 nan 8.250 nan 0.000 0.446 2149 E N 0.435 120.493 120.200 -0.236 0.000 2.152 2149 E HA -0.121 4.230 4.350 0.001 0.000 0.192 2149 E C 1.839 178.347 176.600 -0.152 0.000 0.983 2149 E CA 1.196 57.497 56.400 -0.166 0.000 0.818 2149 E CB 0.069 29.717 29.700 -0.088 0.000 0.758 2149 E HN 0.409 nan 8.360 nan 0.000 0.467 2150 E N 0.509 120.619 120.200 -0.151 0.000 2.031 2150 E HA -0.163 4.188 4.350 0.001 0.000 0.193 2150 E C 2.095 178.615 176.600 -0.133 0.000 0.994 2150 E CA 1.065 57.393 56.400 -0.120 0.000 0.800 2150 E CB -0.210 29.427 29.700 -0.105 0.000 0.752 2150 E HN 0.277 nan 8.360 nan 0.000 0.447 2151 A N 0.974 123.667 122.820 -0.211 0.000 2.019 2151 A HA -0.153 4.168 4.320 0.001 0.000 0.219 2151 A C 2.114 179.592 177.584 -0.176 0.000 1.164 2151 A CA 1.008 52.937 52.037 -0.179 0.000 0.644 2151 A CB -0.503 18.302 19.000 -0.326 0.000 0.805 2151 A HN 0.136 nan 8.150 nan 0.000 0.449 2152 I N -1.035 119.385 120.570 -0.250 0.000 2.235 2152 I HA -0.189 3.981 4.170 0.001 0.000 0.241 2152 I C 2.457 178.512 176.117 -0.104 0.000 1.085 2152 I CA 1.447 62.611 61.300 -0.228 0.000 1.378 2152 I CB -0.301 37.512 38.000 -0.311 0.000 1.076 2152 I HN 0.295 nan 8.210 nan 0.000 0.415 2153 K N 0.915 121.281 120.400 -0.056 0.000 2.059 2153 K HA -0.281 4.039 4.320 0.001 0.000 0.212 2153 K C 2.215 178.816 176.600 0.001 0.000 1.050 2153 K CA 1.911 58.199 56.287 0.001 0.000 0.927 2153 K CB -0.247 32.240 32.500 -0.021 0.000 0.714 2153 K HN 0.088 nan 8.250 nan 0.000 0.447 2154 L N 0.702 121.919 121.223 -0.010 0.000 2.017 2154 L HA -0.129 4.211 4.340 0.001 0.000 0.208 2154 L C 2.191 179.091 176.870 0.050 0.000 1.073 2154 L CA 2.204 57.063 54.840 0.031 0.000 0.745 2154 L CB -0.804 41.299 42.059 0.075 0.000 0.894 2154 L HN 0.248 nan 8.230 nan 0.000 0.432 2155 A N -1.939 120.900 122.820 0.031 0.000 1.930 2155 A HA -0.177 4.144 4.320 0.001 0.000 0.217 2155 A C 2.513 180.114 177.584 0.028 0.000 1.175 2155 A CA 1.735 53.791 52.037 0.032 0.000 0.627 2155 A CB -0.995 18.010 19.000 0.009 0.000 0.815 2155 A HN 0.516 nan 8.150 nan 0.000 0.443 2156 S N -0.263 115.456 115.700 0.032 0.000 2.368 2156 S HA -0.172 4.299 4.470 0.001 0.000 0.224 2156 S C 1.670 176.310 174.600 0.067 0.000 1.029 2156 S CA 1.616 59.862 58.200 0.078 0.000 0.988 2156 S CB -0.515 62.804 63.200 0.199 0.000 0.838 2156 S HN 0.533 nan 8.310 nan 0.000 0.462 2157 D N 1.467 121.904 120.400 0.062 0.000 2.133 2157 D HA -0.068 4.572 4.640 0.001 0.000 0.195 2157 D C 2.046 178.389 176.300 0.071 0.000 0.997 2157 D CA 1.489 55.526 54.000 0.062 0.000 0.840 2157 D CB -0.514 40.303 40.800 0.028 0.000 0.947 2157 D HN 0.507 nan 8.370 nan 0.000 0.452 2158 A N 0.093 122.950 122.820 0.062 0.000 2.067 2158 A HA -0.036 4.285 4.320 0.001 0.000 0.217 2158 A C 2.073 179.677 177.584 0.034 0.000 1.156 2158 A CA 0.418 52.491 52.037 0.060 0.000 0.683 2158 A CB -0.183 18.855 19.000 0.062 0.000 0.808 2158 A HN 0.125 nan 8.150 nan 0.000 0.455 2159 I N -0.309 120.269 120.570 0.014 0.000 2.406 2159 I HA -0.166 4.005 4.170 0.001 0.000 0.249 2159 I C 2.464 178.527 176.117 -0.090 0.000 1.122 2159 I CA 1.027 62.310 61.300 -0.028 0.000 1.431 2159 I CB -1.341 36.641 38.000 -0.030 0.000 1.087 2159 I HN 0.468 nan 8.210 nan 0.000 0.424 2160 Q N 0.910 120.669 119.800 -0.069 0.000 2.020 2160 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 2160 Q C 2.459 178.400 176.000 -0.098 0.000 0.982 2160 Q CA 1.986 57.686 55.803 -0.172 0.000 0.838 2160 Q CB -0.256 28.534 28.738 0.088 0.000 0.899 2160 Q HN 0.501 nan 8.270 nan 0.000 0.423 2161 A N 0.986 123.866 122.820 0.099 0.000 1.985 2161 A HA -0.268 4.052 4.320 0.001 0.000 0.223 2161 A C 2.191 179.818 177.584 0.073 0.000 1.189 2161 A CA 2.128 54.251 52.037 0.144 0.000 0.658 2161 A CB -1.371 17.696 19.000 0.112 0.000 0.820 2161 A HN 0.550 nan 8.150 nan 0.000 0.464 2162 G N -0.661 108.134 108.800 -0.010 0.000 2.394 2162 G HA2 -0.067 3.893 3.960 0.001 0.000 0.214 2162 G HA3 -0.067 3.893 3.960 0.001 0.000 0.214 2162 G C 1.523 176.371 174.900 -0.087 0.000 1.176 2162 G CA 0.888 45.970 45.100 -0.030 0.000 0.786 2162 G HN 0.455 nan 8.290 nan 0.000 0.533 2163 I N -0.237 120.187 120.570 -0.243 0.000 2.087 2163 I HA -0.284 3.886 4.170 0.001 0.000 0.240 2163 I C 2.699 178.660 176.117 -0.261 0.000 1.054 2163 I CA 1.737 62.796 61.300 -0.401 0.000 1.311 2163 I CB -0.237 37.254 38.000 -0.847 0.000 1.024 2163 I HN 0.374 nan 8.210 nan 0.000 0.402 2164 W N 0.537 121.843 121.300 0.011 0.000 2.381 2164 W HA -0.151 4.509 4.660 0.001 0.000 0.321 2164 W C 2.229 178.754 176.519 0.009 0.000 1.196 2164 W CA 0.936 58.286 57.345 0.008 0.000 1.304 2164 W CB -0.810 28.655 29.460 0.008 0.000 1.166 2164 W HN 0.051 nan 8.180 nan 0.000 0.473 2165 N N -0.089 118.768 118.700 0.261 0.000 2.515 2165 N HA -0.050 4.691 4.740 0.001 0.000 0.191 2165 N C -0.663 174.900 175.510 0.088 0.000 1.182 2165 N CA 0.278 53.419 53.050 0.151 0.000 0.879 2165 N CB -0.043 38.523 38.487 0.131 0.000 0.984 2165 N HN 0.012 nan 8.380 nan 0.000 0.453 2166 D N -0.434 120.008 120.400 0.069 0.000 2.896 2166 D HA 0.202 4.843 4.640 0.001 0.000 0.241 2166 D C 0.278 176.594 176.300 0.027 0.000 1.188 2166 D CA -0.587 53.434 54.000 0.035 0.000 0.879 2166 D CB 1.538 42.346 40.800 0.013 0.000 1.553 2166 D HN -0.156 nan 8.370 nan 0.000 0.515 2167 L N 2.482 123.720 121.223 0.025 0.000 2.554 2167 L HA 0.265 4.606 4.340 0.001 0.000 0.226 2167 L C 2.067 178.942 176.870 0.007 0.000 1.137 2167 L CA 0.563 55.416 54.840 0.021 0.000 0.863 2167 L CB 0.167 42.239 42.059 0.023 0.000 0.985 2167 L HN 0.563 nan 8.230 nan 0.000 0.451 2168 G N -1.169 107.632 108.800 0.001 0.000 2.683 2168 G HA2 0.044 4.004 3.960 0.001 0.000 0.213 2168 G HA3 0.044 4.004 3.960 0.001 0.000 0.213 2168 G C 0.553 175.444 174.900 -0.015 0.000 1.142 2168 G CA 0.068 45.165 45.100 -0.005 0.000 0.793 2168 G HN 0.260 nan 8.290 nan 0.000 0.534 2169 S N -1.391 114.293 115.700 -0.027 0.000 2.638 2169 S HA 0.866 5.336 4.470 0.001 0.000 0.302 2169 S C 0.103 174.654 174.600 -0.082 0.000 1.096 2169 S CA -0.023 58.145 58.200 -0.053 0.000 0.953 2169 S CB 2.258 65.420 63.200 -0.063 0.000 1.107 2169 S HN 0.789 nan 8.310 nan 0.000 0.503 2170 G N -0.250 108.480 108.800 -0.117 0.000 2.323 2170 G HA2 0.499 4.460 3.960 0.001 0.000 0.291 2170 G HA3 0.499 4.460 3.960 0.001 0.000 0.291 2170 G C -0.347 174.457 174.900 -0.160 0.000 1.278 2170 G CA 0.189 45.191 45.100 -0.163 0.000 0.860 2170 G HN 1.117 nan 8.290 nan 0.000 0.504 2171 S N -0.834 114.773 115.700 -0.154 0.000 4.114 2171 S HA -0.265 4.206 4.470 0.001 0.000 0.618 2171 S C 0.832 175.345 174.600 -0.144 0.000 1.937 2171 S CA 1.706 59.838 58.200 -0.114 0.000 4.228 2171 S CB -1.530 61.633 63.200 -0.061 0.000 0.216 2171 S HN 1.136 nan 8.310 nan 0.000 0.528 2172 N N 0.265 118.907 118.700 -0.097 0.000 2.448 2172 N HA 0.610 5.351 4.740 0.001 0.000 0.274 2172 N C -1.202 174.261 175.510 -0.079 0.000 1.239 2172 N CA -0.520 52.481 53.050 -0.083 0.000 0.982 2172 N CB 0.688 39.145 38.487 -0.051 0.000 1.199 2172 N HN 0.323 nan 8.380 nan 0.000 0.576 2173 V N 1.156 121.044 119.914 -0.044 0.000 2.380 2173 V HA 0.227 4.347 4.120 0.001 0.000 0.286 2173 V C -1.058 175.055 176.094 0.031 0.000 1.015 2173 V CA -0.773 61.524 62.300 -0.005 0.000 0.834 2173 V CB 1.056 32.896 31.823 0.029 0.000 1.009 2173 V HN 0.577 nan 8.190 nan 0.000 0.428 2174 D N 3.323 123.726 120.400 0.005 0.000 2.302 2174 D HA 0.593 5.233 4.640 0.001 0.000 0.248 2174 D C -0.195 176.089 176.300 -0.027 0.000 1.094 2174 D CA 0.113 54.106 54.000 -0.013 0.000 0.897 2174 D CB 2.314 43.136 40.800 0.038 0.000 1.200 2174 D HN 0.275 nan 8.370 nan 0.000 0.429 2175 V N 0.630 120.485 119.914 -0.097 0.000 3.078 2175 V HA 0.483 4.603 4.120 0.001 0.000 0.311 2175 V C -0.615 175.389 176.094 -0.150 0.000 1.138 2175 V CA -0.828 61.377 62.300 -0.158 0.000 1.007 2175 V CB 2.583 34.191 31.823 -0.358 0.000 1.045 2175 V HN 0.752 nan 8.190 nan 0.000 0.432 2176 C N 3.042 122.240 119.300 -0.171 0.000 2.516 2176 C HA 0.774 5.235 4.460 0.001 0.000 0.338 2176 C C -0.883 173.975 174.990 -0.221 0.000 1.132 2176 C CA -0.186 58.669 59.018 -0.272 0.000 1.310 2176 C CB 0.651 28.094 27.740 -0.494 0.000 1.898 2176 C HN 0.722 nan 8.230 nan 0.000 0.452 2177 V N 7.908 127.703 119.914 -0.198 0.000 2.334 2177 V HA 0.452 4.573 4.120 0.001 0.000 0.281 2177 V C 0.010 176.090 176.094 -0.023 0.000 1.016 2177 V CA -0.122 62.133 62.300 -0.076 0.000 0.832 2177 V CB 1.319 33.090 31.823 -0.086 0.000 0.999 2177 V HN 0.903 nan 8.190 nan 0.000 0.439 2178 M N 4.225 123.855 119.600 0.049 0.000 2.208 2178 M HA 0.424 4.905 4.480 0.001 0.000 0.352 2178 M C -0.021 176.312 176.300 0.055 0.000 1.137 2178 M CA -0.005 55.320 55.300 0.042 0.000 1.091 2178 M CB 0.901 33.528 32.600 0.045 0.000 1.309 2178 M HN 0.596 nan 8.290 nan 0.000 0.408 2179 E N 1.625 121.867 120.200 0.070 0.000 2.349 2179 E HA 0.269 4.620 4.350 0.001 0.000 0.265 2179 E C 0.608 177.194 176.600 -0.024 0.000 1.064 2179 E CA -0.209 56.214 56.400 0.038 0.000 0.886 2179 E CB 1.315 31.076 29.700 0.102 0.000 1.036 2179 E HN 0.669 nan 8.360 nan 0.000 0.413 2180 I N 2.392 122.914 120.570 -0.080 0.000 2.252 2180 I HA -0.154 4.017 4.170 0.001 0.000 0.245 2180 I C 1.882 177.982 176.117 -0.030 0.000 1.102 2180 I CA 1.248 62.503 61.300 -0.074 0.000 1.385 2180 I CB -0.325 37.610 38.000 -0.108 0.000 1.064 2180 I HN 0.743 nan 8.210 nan 0.000 0.414 2181 G N 1.204 109.993 108.800 -0.017 0.000 2.464 2181 G HA2 -0.109 3.851 3.960 0.001 0.000 0.214 2181 G HA3 -0.109 3.851 3.960 0.001 0.000 0.214 2181 G C 1.027 175.935 174.900 0.013 0.000 1.218 2181 G CA 0.206 45.306 45.100 0.000 0.000 0.794 2181 G HN 0.256 nan 8.290 nan 0.000 0.542 2182 K N 0.591 121.004 120.400 0.021 0.000 2.318 2182 K HA 0.253 4.574 4.320 0.001 0.000 0.243 2182 K C -0.572 176.052 176.600 0.040 0.000 1.047 2182 K CA -0.734 55.571 56.287 0.030 0.000 0.937 2182 K CB 0.310 32.830 32.500 0.033 0.000 1.225 2182 K HN 0.008 nan 8.250 nan 0.000 0.506 2183 D N 0.050 120.477 120.400 0.046 0.000 2.369 2183 D HA 0.151 4.791 4.640 0.001 0.000 0.241 2183 D C -0.387 175.952 176.300 0.065 0.000 1.271 2183 D CA 0.028 54.066 54.000 0.064 0.000 0.942 2183 D CB 0.497 41.337 40.800 0.067 0.000 1.129 2183 D HN 0.535 nan 8.370 nan 0.000 0.476 2184 A N 0.560 123.438 122.820 0.097 0.000 2.363 2184 A HA 0.360 4.681 4.320 0.001 0.000 0.270 2184 A C -0.016 177.570 177.584 0.004 0.000 1.121 2184 A CA -0.439 51.631 52.037 0.055 0.000 0.800 2184 A CB 0.045 19.137 19.000 0.153 0.000 1.052 2184 A HN 0.504 nan 8.150 nan 0.000 0.493 2185 E N 1.637 121.797 120.200 -0.068 0.000 2.151 2185 E HA 0.436 4.787 4.350 0.001 0.000 0.275 2185 E C -1.583 174.919 176.600 -0.164 0.000 0.936 2185 E CA -0.593 55.761 56.400 -0.076 0.000 0.777 2185 E CB 1.340 31.010 29.700 -0.051 0.000 1.108 2185 E HN 0.544 nan 8.360 nan 0.000 0.401 2186 Y N 4.639 124.760 120.300 -0.298 0.000 2.417 2186 Y HA 0.323 4.874 4.550 0.001 0.000 0.336 2186 Y C -1.418 174.374 175.900 -0.179 0.000 0.961 2186 Y CA -1.432 56.439 58.100 -0.382 0.000 1.215 2186 Y CB 0.677 38.854 38.460 -0.472 0.000 1.120 2186 Y HN 0.577 nan 8.280 nan 0.000 0.499 2187 L N 7.423 128.415 121.223 -0.386 0.000 2.315 2187 L HA 0.445 4.785 4.340 0.001 0.000 0.278 2187 L C 0.164 176.746 176.870 -0.479 0.000 1.088 2187 L CA -0.686 53.955 54.840 -0.332 0.000 0.899 2187 L CB 0.312 42.285 42.059 -0.143 0.000 1.277 2187 L HN 0.503 nan 8.230 nan 0.000 0.431 2188 R N 3.036 123.109 120.500 -0.712 0.000 2.537 2188 R HA 0.075 4.415 4.340 0.001 0.000 0.280 2188 R C 0.338 176.511 176.300 -0.212 0.000 1.058 2188 R CA 0.074 55.843 56.100 -0.550 0.000 1.057 2188 R CB 0.165 30.187 30.300 -0.463 0.000 0.973 2188 R HN 0.562 nan 8.270 nan 0.000 0.438 2189 N N 3.228 121.856 118.700 -0.120 0.000 2.705 2189 N HA -0.289 4.451 4.740 0.001 0.000 0.255 2189 N C -0.263 175.228 175.510 -0.031 0.000 1.008 2189 N CA 1.175 54.190 53.050 -0.057 0.000 0.742 2189 N CB -1.510 36.943 38.487 -0.057 0.000 0.906 2189 N HN 0.727 nan 8.380 nan 0.000 0.541 2190 Y N -0.191 120.030 120.300 -0.133 0.000 2.384 2190 Y HA 0.098 4.648 4.550 0.001 0.000 0.289 2190 Y C 0.630 176.483 175.900 -0.077 0.000 1.152 2190 Y CA 1.228 59.261 58.100 -0.111 0.000 1.258 2190 Y CB 0.327 38.716 38.460 -0.117 0.000 0.979 2190 Y HN 0.431 nan 8.280 nan 0.000 0.549 2191 L N 0.197 121.337 121.223 -0.140 0.000 2.431 2191 L HA 0.350 4.691 4.340 0.001 0.000 0.266 2191 L C -0.628 176.185 176.870 -0.095 0.000 0.978 2191 L CA -0.414 54.315 54.840 -0.185 0.000 0.822 2191 L CB 2.254 44.230 42.059 -0.138 0.000 1.310 2191 L HN 0.096 nan 8.230 nan 0.000 0.409 2192 T N -1.402 113.103 114.554 -0.082 0.000 3.585 2192 T HA 0.339 4.690 4.350 0.001 0.000 0.252 2192 T C -2.296 172.398 174.700 -0.010 0.000 1.382 2192 T CA -1.116 60.956 62.100 -0.046 0.000 1.584 2192 T CB 0.508 69.349 68.868 -0.045 0.000 0.892 2192 T HN 0.298 nan 8.240 nan 0.000 0.671 2193 P HA 0.111 nan 4.420 nan 0.000 0.225 2193 P C 0.244 177.633 177.300 0.149 0.000 1.156 2193 P CA 0.450 63.621 63.100 0.120 0.000 0.787 2193 P CB 0.098 31.936 31.700 0.231 0.000 0.802 2194 N N 0.254 119.000 118.700 0.076 0.000 3.228 2194 N HA 0.144 4.885 4.740 0.001 0.000 0.289 2194 N C -0.859 174.678 175.510 0.045 0.000 1.419 2194 N CA -0.198 52.901 53.050 0.081 0.000 1.088 2194 N CB 0.210 38.714 38.487 0.029 0.000 1.357 2194 N HN -0.071 nan 8.380 nan 0.000 0.504 2195 V N -0.291 119.650 119.914 0.045 0.000 2.407 2195 V HA 0.388 4.509 4.120 0.001 0.000 0.278 2195 V C 0.984 177.095 176.094 0.029 0.000 1.037 2195 V CA -1.088 61.227 62.300 0.026 0.000 0.900 2195 V CB 1.701 33.533 31.823 0.016 0.000 0.983 2195 V HN 0.226 nan 8.190 nan 0.000 0.459 2196 R N 4.032 124.545 120.500 0.022 0.000 2.343 2196 R HA 0.117 4.458 4.340 0.001 0.000 0.326 2196 R C 0.627 176.939 176.300 0.020 0.000 1.055 2196 R CA -0.112 56.002 56.100 0.023 0.000 0.961 2196 R CB 0.456 30.767 30.300 0.019 0.000 0.978 2196 R HN 1.053 nan 8.270 nan 0.000 0.443 2197 E N 2.954 123.167 120.200 0.021 0.000 2.508 2197 E HA -0.121 4.230 4.350 0.001 0.000 0.266 2197 E C -0.583 176.028 176.600 0.018 0.000 1.010 2197 E CA -0.011 56.399 56.400 0.017 0.000 0.955 2197 E CB 0.596 30.305 29.700 0.016 0.000 0.946 2197 E HN 0.462 nan 8.360 nan 0.000 0.454 2198 E N 2.285 122.494 120.200 0.015 0.000 2.465 2198 E HA -0.063 4.287 4.350 0.001 0.000 0.260 2198 E C -0.243 176.372 176.600 0.026 0.000 0.980 2198 E CA 0.088 56.498 56.400 0.017 0.000 0.927 2198 E CB 0.612 30.317 29.700 0.009 0.000 0.934 2198 E HN 0.327 nan 8.360 nan 0.000 0.459 2199 K N 2.633 123.057 120.400 0.041 0.000 2.274 2199 K HA -0.172 4.149 4.320 0.001 0.000 0.255 2199 K C 0.965 177.596 176.600 0.052 0.000 1.005 2199 K CA 0.248 56.576 56.287 0.068 0.000 0.864 2199 K CB 0.248 32.825 32.500 0.129 0.000 1.013 2199 K HN 0.460 nan 8.250 nan 0.000 0.519 2200 Q N 0.485 120.327 119.800 0.069 0.000 2.398 2200 Q HA 0.033 4.374 4.340 0.001 0.000 0.204 2200 Q C -0.262 175.728 176.000 -0.017 0.000 0.932 2200 Q CA 1.311 57.132 55.803 0.031 0.000 0.916 2200 Q CB 0.431 29.194 28.738 0.042 0.000 1.024 2200 Q HN 0.324 nan 8.270 nan 0.000 0.504 2201 K N -1.838 118.541 120.400 -0.036 0.000 2.318 2201 K HA 0.535 4.856 4.320 0.001 0.000 0.265 2201 K C -1.644 174.805 176.600 -0.251 0.000 1.055 2201 K CA -0.772 55.371 56.287 -0.240 0.000 0.896 2201 K CB 2.184 34.357 32.500 -0.545 0.000 1.479 2201 K HN -0.108 nan 8.250 nan 0.000 0.449 2202 S N 0.243 115.695 115.700 -0.413 0.000 2.557 2202 S HA 0.448 4.918 4.470 0.001 0.000 0.291 2202 S C -1.377 172.961 174.600 -0.437 0.000 1.116 2202 S CA -0.492 57.551 58.200 -0.262 0.000 0.992 2202 S CB 0.482 63.601 63.200 -0.135 0.000 1.028 2202 S HN 0.546 nan 8.310 nan 0.000 0.484 2203 Y N 2.679 122.855 120.300 -0.208 0.000 2.801 2203 Y HA 0.374 4.925 4.550 0.001 0.000 0.318 2203 Y C 0.772 176.296 175.900 -0.627 0.000 1.073 2203 Y CA -0.552 57.316 58.100 -0.386 0.000 1.360 2203 Y CB 0.302 38.557 38.460 -0.342 0.000 1.220 2203 Y HN 0.494 nan 8.280 nan 0.000 0.536 2204 K N 1.422 121.649 120.400 -0.288 0.000 2.383 2204 K HA 0.166 4.487 4.320 0.001 0.000 0.286 2204 K C -0.914 175.540 176.600 -0.242 0.000 1.051 2204 K CA -0.070 56.077 56.287 -0.233 0.000 0.974 2204 K CB 0.197 32.638 32.500 -0.098 0.000 0.968 2204 K HN 0.151 nan 8.250 nan 0.000 0.475 2205 F N 5.968 125.945 119.950 0.044 0.000 2.412 2205 F HA 0.204 4.732 4.527 0.000 0.000 0.348 2205 F C -1.163 174.649 175.800 0.020 0.000 1.102 2205 F CA -1.973 56.047 58.000 0.034 0.000 1.196 2205 F CB 0.498 39.520 39.000 0.038 0.000 1.144 2205 F HN 0.488 nan 8.300 nan 0.000 0.541 2206 P HA -0.000 nan 4.420 nan 0.000 0.261 2206 P C -0.517 176.849 177.300 0.109 0.000 1.183 2206 P CA -0.002 63.169 63.100 0.118 0.000 0.761 2206 P CB 0.402 32.159 31.700 0.095 0.000 0.785 2207 R N 2.094 122.641 120.500 0.077 0.000 2.537 2207 R HA 0.238 4.578 4.340 0.001 0.000 0.281 2207 R C 1.424 177.749 176.300 0.042 0.000 0.988 2207 R CA 1.134 57.270 56.100 0.061 0.000 1.077 2207 R CB -0.401 29.925 30.300 0.044 0.000 0.932 2207 R HN 0.881 nan 8.270 nan 0.000 0.409 2208 G N 1.763 110.581 108.800 0.031 0.000 2.163 2208 G HA2 -0.259 3.702 3.960 0.001 0.000 0.213 2208 G HA3 -0.259 3.702 3.960 0.001 0.000 0.213 2208 G C 0.848 175.746 174.900 -0.004 0.000 0.991 2208 G CA 0.266 45.373 45.100 0.012 0.000 0.653 2208 G HN 0.608 nan 8.290 nan 0.000 0.518 2209 T N 1.055 115.603 114.554 -0.010 0.000 2.833 2209 T HA 0.074 4.424 4.350 0.001 0.000 0.269 2209 T C 1.358 176.003 174.700 -0.092 0.000 1.054 2209 T CA 1.782 63.848 62.100 -0.057 0.000 1.135 2209 T CB -0.051 68.749 68.868 -0.113 0.000 0.869 2209 T HN 0.494 nan 8.240 nan 0.000 0.466 2210 T N 2.573 117.078 114.554 -0.082 0.000 2.771 2210 T HA 0.597 4.948 4.350 0.001 0.000 0.291 2210 T C 0.018 174.689 174.700 -0.048 0.000 0.954 2210 T CA -0.713 61.337 62.100 -0.083 0.000 1.045 2210 T CB 1.221 70.044 68.868 -0.075 0.000 0.917 2210 T HN 0.255 nan 8.240 nan 0.000 0.484 2211 A N 3.789 126.582 122.820 -0.046 0.000 2.451 2211 A HA 0.499 4.819 4.320 0.001 0.000 0.266 2211 A C 0.144 177.715 177.584 -0.023 0.000 1.119 2211 A CA -0.419 51.600 52.037 -0.030 0.000 0.786 2211 A CB -0.078 18.905 19.000 -0.028 0.000 1.061 2211 A HN 0.698 nan 8.150 nan 0.000 0.503 2212 V N 4.973 124.878 119.914 -0.015 0.000 2.483 2212 V HA 0.236 4.357 4.120 0.001 0.000 0.295 2212 V C 1.089 177.178 176.094 -0.008 0.000 1.035 2212 V CA -0.313 61.980 62.300 -0.011 0.000 0.896 2212 V CB 1.367 33.186 31.823 -0.007 0.000 0.986 2212 V HN 0.948 nan 8.190 nan 0.000 0.447 2213 L N 2.547 123.765 121.223 -0.007 0.000 2.115 2213 L HA 0.288 4.629 4.340 0.001 0.000 0.200 2213 L C 1.082 177.950 176.870 -0.003 0.000 1.094 2213 L CA 0.873 55.710 54.840 -0.005 0.000 0.769 2213 L CB 0.048 42.104 42.059 -0.005 0.000 0.931 2213 L HN 0.542 nan 8.230 nan 0.000 0.455 2214 K N 0.260 120.658 120.400 -0.002 0.000 2.375 2214 K HA 0.375 4.696 4.320 0.001 0.000 0.249 2214 K C -1.233 175.367 176.600 -0.000 0.000 0.942 2214 K CA -0.503 55.783 56.287 -0.001 0.000 0.806 2214 K CB 2.462 34.962 32.500 -0.001 0.000 1.227 2214 K HN -0.018 nan 8.250 nan 0.000 0.430 2215 E N 1.479 121.680 120.200 0.001 0.000 2.340 2215 E HA 0.468 4.819 4.350 0.001 0.000 0.273 2215 E C -1.834 174.768 176.600 0.003 0.000 0.891 2215 E CA -0.653 55.748 56.400 0.002 0.000 0.757 2215 E CB 1.839 31.541 29.700 0.002 0.000 1.231 2215 E HN 0.754 nan 8.360 nan 0.000 0.439 2216 S N 2.672 118.374 115.700 0.003 0.000 2.615 2216 S HA 0.508 4.978 4.470 0.001 0.000 0.268 2216 S C -1.131 173.471 174.600 0.004 0.000 1.146 2216 S CA -0.922 57.280 58.200 0.003 0.000 0.818 2216 S CB 0.549 63.751 63.200 0.003 0.000 1.111 2216 S HN 0.459 nan 8.310 nan 0.000 0.465 2217 I N 2.164 122.736 120.570 0.004 0.000 2.389 2217 I HA 0.471 4.642 4.170 0.001 0.000 0.288 2217 I C -0.160 175.959 176.117 0.005 0.000 0.999 2217 I CA -1.101 60.202 61.300 0.005 0.000 1.129 2217 I CB 1.922 39.924 38.000 0.005 0.000 1.288 2217 I HN 0.729 nan 8.210 nan 0.000 0.444 2218 V N 2.850 122.767 119.914 0.005 0.000 2.785 2218 V HA 0.450 4.571 4.120 0.001 0.000 0.300 2218 V C -0.169 175.927 176.094 0.005 0.000 1.062 2218 V CA -0.696 61.607 62.300 0.005 0.000 1.029 2218 V CB 1.443 33.269 31.823 0.005 0.000 1.024 2218 V HN 0.717 nan 8.190 nan 0.000 0.477 2219 N N 0.603 119.306 118.700 0.004 0.000 2.421 2219 N HA 0.581 5.322 4.740 0.001 0.000 0.285 2219 N C 0.411 175.924 175.510 0.005 0.000 1.027 2219 N CA -0.641 52.411 53.050 0.004 0.000 0.918 2219 N CB 1.482 39.971 38.487 0.004 0.000 1.152 2219 N HN 0.683 nan 8.380 nan 0.000 0.485 2220 I N 0.534 121.107 120.570 0.005 0.000 2.499 2220 I HA 0.190 4.361 4.170 0.001 0.000 0.243 2220 I C 0.626 176.746 176.117 0.005 0.000 1.085 2220 I CA -0.070 61.233 61.300 0.005 0.000 1.422 2220 I CB -0.994 37.009 38.000 0.006 0.000 1.165 2220 I HN 0.410 nan 8.210 nan 0.000 0.440 2221 C N 1.801 121.104 119.300 0.004 0.000 2.397 2221 C HA 0.634 5.095 4.460 0.001 0.000 0.343 2221 C C 0.304 175.296 174.990 0.004 0.000 1.188 2221 C CA -1.254 57.767 59.018 0.004 0.000 1.992 2221 C CB 0.926 28.669 27.740 0.004 0.000 2.358 2221 C HN 0.530 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 4.641 4.640 0.001 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