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_W 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 68.873 68.868 0.009 0.000 0.612 2002 T N 3.860 118.405 114.554 -0.015 0.000 2.786 2002 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 2002 T C -0.142 174.558 174.700 -0.001 0.000 0.992 2002 T CA -0.704 61.389 62.100 -0.011 0.000 0.954 2002 T CB 0.301 69.154 68.868 -0.025 0.000 0.934 2002 T HN 0.679 nan 8.240 nan 0.000 0.440 2003 I N 1.030 121.608 120.570 0.014 0.000 2.769 2003 I HA 0.931 5.101 4.170 -0.000 0.000 0.298 2003 I C -0.861 175.276 176.117 0.034 0.000 1.128 2003 I CA -1.421 59.893 61.300 0.023 0.000 1.031 2003 I CB 2.200 40.219 38.000 0.033 0.000 1.235 2003 I HN 0.472 nan 8.210 nan 0.000 0.423 2004 V N 1.144 121.082 119.914 0.039 0.000 3.159 2004 V HA 1.044 5.164 4.120 -0.000 0.000 0.308 2004 V C -0.413 175.717 176.094 0.060 0.000 1.190 2004 V CA -0.228 62.105 62.300 0.055 0.000 1.037 2004 V CB 1.507 33.367 31.823 0.060 0.000 1.060 2004 V HN 1.185 nan 8.190 nan 0.000 0.437 2005 G N 0.258 109.104 108.800 0.077 0.000 2.620 2005 G HA2 0.703 4.663 3.960 -0.000 0.000 0.301 2005 G HA3 0.703 4.663 3.960 -0.000 0.000 0.301 2005 G C -1.690 173.286 174.900 0.127 0.000 1.347 2005 G CA -0.805 44.345 45.100 0.083 0.000 0.971 2005 G HN 1.295 nan 8.290 nan 0.000 0.488 2006 V N 1.350 121.364 119.914 0.167 0.000 2.612 2006 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 2006 V C -0.153 176.157 176.094 0.360 0.000 1.059 2006 V CA -1.034 61.436 62.300 0.283 0.000 0.886 2006 V CB 1.823 33.826 31.823 0.299 0.000 1.007 2006 V HN 0.758 nan 8.190 nan 0.000 0.426 2007 K N 4.046 124.696 120.400 0.417 0.000 2.205 2007 K HA 0.671 4.991 4.320 -0.000 0.000 0.279 2007 K C -0.605 176.334 176.600 0.565 0.000 1.027 2007 K CA -0.239 56.273 56.287 0.376 0.000 0.932 2007 K CB 0.918 33.566 32.500 0.246 0.000 1.032 2007 K HN 0.619 nan 8.250 nan 0.000 0.466 2008 F N 1.094 121.150 119.950 0.177 0.000 2.712 2008 F HA 0.395 4.922 4.527 -0.000 0.000 0.367 2008 F C 1.278 177.127 175.800 0.080 0.000 1.132 2008 F CA -1.165 56.908 58.000 0.120 0.000 1.066 2008 F CB 0.235 39.267 39.000 0.054 0.000 1.416 2008 F HN 0.477 nan 8.300 nan 0.000 0.515 2009 N N 0.416 119.162 118.700 0.075 0.000 2.120 2009 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 2009 N C 0.299 175.694 175.510 -0.191 0.000 1.024 2009 N CA 1.855 54.887 53.050 -0.030 0.000 0.852 2009 N CB -0.689 37.823 38.487 0.042 0.000 1.003 2009 N HN 0.716 nan 8.380 nan 0.000 0.424 2010 N N 0.051 118.532 118.700 -0.365 0.000 2.467 2010 N HA 0.370 5.110 4.740 -0.000 0.000 0.278 2010 N C -0.369 174.768 175.510 -0.622 0.000 1.306 2010 N CA 0.207 53.054 53.050 -0.338 0.000 0.905 2010 N CB 0.513 38.928 38.487 -0.119 0.000 1.236 2010 N HN 0.522 nan 8.380 nan 0.000 0.509 2011 G N -1.189 107.043 108.800 -0.946 0.000 2.441 2011 G HA2 0.296 4.256 3.960 -0.000 0.000 0.222 2011 G HA3 0.296 4.256 3.960 -0.000 0.000 0.222 2011 G C -2.003 172.430 174.900 -0.779 0.000 1.254 2011 G CA 0.032 44.626 45.100 -0.844 0.000 0.959 2011 G HN 0.391 nan 8.290 nan 0.000 0.474 2012 V N -1.176 118.575 119.914 -0.272 0.000 3.167 2012 V HA 0.731 4.851 4.120 -0.000 0.000 0.293 2012 V C -1.437 174.858 176.094 0.334 0.000 1.379 2012 V CA -0.021 62.367 62.300 0.146 0.000 1.019 2012 V CB 1.784 33.609 31.823 0.003 0.000 1.115 2012 V HN 1.960 nan 8.190 nan 0.000 0.442 2013 V N 7.032 127.120 119.914 0.290 0.000 2.709 2013 V HA 0.815 4.935 4.120 -0.000 0.000 0.308 2013 V C -0.867 175.265 176.094 0.062 0.000 1.062 2013 V CA -0.260 62.112 62.300 0.120 0.000 0.901 2013 V CB 1.811 33.641 31.823 0.012 0.000 1.003 2013 V HN 1.060 nan 8.190 nan 0.000 0.425 2014 I N 4.306 124.883 120.570 0.012 0.000 2.647 2014 I HA 1.045 5.215 4.170 -0.000 0.000 0.295 2014 I C -0.505 175.608 176.117 -0.006 0.000 1.078 2014 I CA -0.594 60.720 61.300 0.022 0.000 1.048 2014 I CB 2.068 40.098 38.000 0.050 0.000 1.239 2014 I HN 0.855 nan 8.210 nan 0.000 0.421 2015 A N 3.935 126.760 122.820 0.007 0.000 2.515 2015 A HA 1.033 5.353 4.320 -0.000 0.000 0.296 2015 A C -0.969 176.621 177.584 0.009 0.000 1.094 2015 A CA -0.249 51.785 52.037 -0.005 0.000 0.718 2015 A CB 1.765 20.755 19.000 -0.017 0.000 1.307 2015 A HN 1.547 nan 8.150 nan 0.000 0.408 2016 A N 0.500 123.323 122.820 0.004 0.000 2.609 2016 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 2016 A C -0.828 176.747 177.584 -0.016 0.000 1.096 2016 A CA -0.087 51.950 52.037 -0.000 0.000 0.684 2016 A CB 0.936 19.938 19.000 0.005 0.000 1.282 2016 A HN 1.056 nan 8.150 nan 0.000 0.412 2017 D N -1.026 119.356 120.400 -0.029 0.000 2.507 2017 D HA 0.407 5.047 4.640 -0.000 0.000 0.280 2017 D C 0.539 176.820 176.300 -0.033 0.000 1.219 2017 D CA 0.575 54.544 54.000 -0.051 0.000 1.085 2017 D CB 1.155 41.908 40.800 -0.079 0.000 1.134 2017 D HN 0.770 nan 8.370 nan 0.000 0.583 2018 T N -3.676 110.854 114.554 -0.040 0.000 3.275 2018 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 2018 T C 0.336 175.027 174.700 -0.015 0.000 0.988 2018 T CA -0.696 61.392 62.100 -0.020 0.000 0.936 2018 T CB -0.062 68.794 68.868 -0.019 0.000 1.159 2018 T HN 0.467 nan 8.240 nan 0.000 0.519 2019 R N 1.055 121.541 120.500 -0.022 0.000 2.255 2019 R HA 0.652 4.992 4.340 -0.000 0.000 0.326 2019 R C -1.130 175.170 176.300 -0.001 0.000 0.986 2019 R CA -0.316 55.775 56.100 -0.015 0.000 0.847 2019 R CB 1.196 31.479 30.300 -0.028 0.000 1.111 2019 R HN 0.147 nan 8.270 nan 0.000 0.452 2020 S N 2.610 118.315 115.700 0.008 0.000 2.456 2020 S HA 0.260 4.730 4.470 -0.000 0.000 0.316 2020 S C -0.720 173.889 174.600 0.015 0.000 1.089 2020 S CA -0.518 57.692 58.200 0.017 0.000 1.101 2020 S CB 1.202 64.419 63.200 0.027 0.000 0.995 2020 S HN 0.668 nan 8.310 nan 0.000 0.468 2021 T N 3.236 117.798 114.554 0.014 0.000 2.770 2021 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 2021 T C -0.685 174.025 174.700 0.016 0.000 0.988 2021 T CA -0.786 61.322 62.100 0.013 0.000 0.957 2021 T CB 0.894 69.768 68.868 0.009 0.000 0.930 2021 T HN 0.635 nan 8.240 nan 0.000 0.443 2022 Q N 3.622 123.431 119.800 0.016 0.000 2.421 2022 Q HA 0.498 4.838 4.340 -0.000 0.000 0.242 2022 Q C 1.229 177.238 176.000 0.014 0.000 1.024 2022 Q CA -0.446 55.367 55.803 0.017 0.000 0.891 2022 Q CB 1.025 29.773 28.738 0.016 0.000 1.222 2022 Q HN 1.219 nan 8.270 nan 0.000 0.483 2023 G N 4.439 113.248 108.800 0.014 0.000 2.565 2023 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.295 2023 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.295 2023 G C -1.753 173.154 174.900 0.012 0.000 1.165 2023 G CA 0.070 45.178 45.100 0.013 0.000 0.977 2023 G HN 0.621 nan 8.290 nan 0.000 0.546 2024 P HA 0.407 nan 4.420 nan 0.000 0.267 2024 P C 0.429 177.736 177.300 0.011 0.000 1.289 2024 P CA 0.062 63.168 63.100 0.011 0.000 0.866 2024 P CB 0.434 32.141 31.700 0.011 0.000 1.309 2025 I N 0.126 120.703 120.570 0.010 0.000 2.498 2025 I HA 0.205 4.375 4.170 -0.000 0.000 0.301 2025 I C 0.177 176.300 176.117 0.010 0.000 0.984 2025 I CA -1.085 60.220 61.300 0.010 0.000 1.204 2025 I CB 2.114 40.120 38.000 0.010 0.000 1.362 2025 I HN -0.358 nan 8.210 nan 0.000 0.471 2026 V N 5.211 125.131 119.914 0.009 0.000 2.318 2026 V HA 0.319 4.439 4.120 -0.000 0.000 0.271 2026 V C 1.029 177.128 176.094 0.010 0.000 1.030 2026 V CA -0.191 62.114 62.300 0.008 0.000 0.844 2026 V CB 0.792 32.619 31.823 0.006 0.000 1.015 2026 V HN 1.006 nan 8.190 nan 0.000 0.460 2027 A N 3.551 126.379 122.820 0.012 0.000 1.878 2027 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 2027 A C 0.925 178.518 177.584 0.015 0.000 1.192 2027 A CA 0.742 52.788 52.037 0.014 0.000 0.619 2027 A CB 0.023 19.033 19.000 0.017 0.000 0.837 2027 A HN 0.657 nan 8.150 nan 0.000 0.446 2028 D N -0.980 119.430 120.400 0.016 0.000 2.308 2028 D HA 0.424 5.064 4.640 -0.000 0.000 0.242 2028 D C 0.220 176.527 176.300 0.011 0.000 1.059 2028 D CA -0.294 53.717 54.000 0.017 0.000 0.830 2028 D CB 1.470 42.284 40.800 0.024 0.000 1.161 2028 D HN 0.113 nan 8.370 nan 0.000 0.494 2029 K N 1.578 121.983 120.400 0.008 0.000 2.459 2029 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 2029 K C 0.410 177.009 176.600 -0.002 0.000 1.030 2029 K CA 0.234 56.522 56.287 0.001 0.000 1.026 2029 K CB 0.288 32.788 32.500 0.000 0.000 0.809 2029 K HN 0.293 nan 8.250 nan 0.000 0.504 2030 N N 0.876 119.580 118.700 0.007 0.000 2.785 2030 N HA 0.060 4.800 4.740 -0.000 0.000 0.224 2030 N C -1.419 174.105 175.510 0.024 0.000 1.448 2030 N CA -0.426 52.629 53.050 0.009 0.000 0.748 2030 N CB 0.561 39.052 38.487 0.007 0.000 1.385 2030 N HN 0.131 nan 8.380 nan 0.000 0.538 2031 C N 0.613 119.930 119.300 0.028 0.000 2.358 2031 C HA 0.902 5.362 4.460 -0.000 0.000 0.342 2031 C C 1.071 176.087 174.990 0.044 0.000 1.234 2031 C CA -0.646 58.398 59.018 0.045 0.000 1.969 2031 C CB 0.174 27.944 27.740 0.050 0.000 2.346 2031 C HN 0.536 nan 8.230 nan 0.000 0.525 2032 A N 3.410 126.268 122.820 0.063 0.000 2.409 2032 A HA 0.459 4.779 4.320 -0.000 0.000 0.262 2032 A C 0.856 178.414 177.584 -0.042 0.000 1.113 2032 A CA -0.401 51.672 52.037 0.060 0.000 0.790 2032 A CB 0.254 19.348 19.000 0.157 0.000 1.046 2032 A HN 0.966 nan 8.150 nan 0.000 0.496 2033 K N 1.699 122.049 120.400 -0.085 0.000 2.372 2033 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 2033 K C -0.791 175.581 176.600 -0.381 0.000 1.022 2033 K CA -0.224 55.940 56.287 -0.206 0.000 1.125 2033 K CB 0.135 32.601 32.500 -0.056 0.000 0.855 2033 K HN 0.422 nan 8.250 nan 0.000 0.524 2034 L N 2.633 123.705 121.223 -0.251 0.000 2.255 2034 L HA 0.193 4.533 4.340 -0.000 0.000 0.289 2034 L C -0.391 176.390 176.870 -0.149 0.000 1.046 2034 L CA -0.234 54.550 54.840 -0.094 0.000 0.816 2034 L CB 0.155 42.327 42.059 0.187 0.000 1.197 2034 L HN 0.109 nan 8.230 nan 0.000 0.427 2035 H N 3.560 122.711 119.070 0.136 0.000 2.492 2035 H HA 0.431 4.987 4.556 -0.000 0.000 0.345 2035 H C -0.321 174.895 175.328 -0.185 0.000 1.136 2035 H CA -0.611 55.425 56.048 -0.020 0.000 1.202 2035 H CB 1.890 31.631 29.762 -0.034 0.000 1.524 2035 H HN 0.417 nan 8.280 nan 0.000 0.506 2036 R N 2.974 123.230 120.500 -0.406 0.000 2.294 2036 R HA 0.298 4.638 4.340 -0.000 0.000 0.319 2036 R C 0.341 176.324 176.300 -0.529 0.000 0.984 2036 R CA -0.245 55.266 56.100 -0.982 0.000 0.861 2036 R CB 0.425 29.856 30.300 -1.449 0.000 1.104 2036 R HN 0.630 nan 8.270 nan 0.000 0.451 2037 I N 1.181 121.483 120.570 -0.448 0.000 3.039 2037 I HA 0.037 4.207 4.170 -0.000 0.000 0.270 2037 I C 0.683 176.664 176.117 -0.228 0.000 1.150 2037 I CA 0.325 61.476 61.300 -0.248 0.000 1.448 2037 I CB 0.533 38.450 38.000 -0.139 0.000 1.197 2037 I HN 0.570 nan 8.210 nan 0.000 0.450 2038 S N -0.664 114.881 115.700 -0.258 0.000 2.618 2038 S HA 0.413 4.883 4.470 -0.000 0.000 0.277 2038 S C -2.313 172.170 174.600 -0.195 0.000 1.138 2038 S CA -1.223 56.878 58.200 -0.166 0.000 0.844 2038 S CB 1.566 64.727 63.200 -0.063 0.000 1.127 2038 S HN -0.269 nan 8.310 nan 0.000 0.474 2039 P HA -0.117 nan 4.420 nan 0.000 0.217 2039 P C 0.147 177.565 177.300 0.196 0.000 1.162 2039 P CA 1.801 64.919 63.100 0.031 0.000 0.901 2039 P CB 0.003 31.738 31.700 0.058 0.000 0.793 2040 K N -1.446 119.051 120.400 0.163 0.000 2.593 2040 K HA 0.314 4.634 4.320 -0.000 0.000 0.208 2040 K C -0.026 176.725 176.600 0.251 0.000 1.051 2040 K CA -0.079 56.362 56.287 0.257 0.000 1.111 2040 K CB 0.395 32.988 32.500 0.154 0.000 0.849 2040 K HN 0.174 nan 8.250 nan 0.000 0.479 2041 I N 1.185 121.864 120.570 0.182 0.000 2.493 2041 I HA 0.296 4.466 4.170 -0.000 0.000 0.279 2041 I C -1.246 174.911 176.117 0.066 0.000 1.045 2041 I CA -0.769 60.615 61.300 0.141 0.000 1.106 2041 I CB 0.767 38.792 38.000 0.042 0.000 1.216 2041 I HN 0.019 nan 8.210 nan 0.000 0.459 2042 W N 5.911 127.213 121.300 0.003 0.000 2.647 2042 W HA 0.715 5.375 4.660 -0.000 0.000 0.353 2042 W C -0.159 176.368 176.519 0.014 0.000 1.080 2042 W CA -0.682 56.661 57.345 -0.003 0.000 1.208 2042 W CB 1.598 31.046 29.460 -0.020 0.000 1.396 2042 W HN 0.513 nan 8.180 nan 0.000 0.573 2043 C N 0.164 119.613 119.300 0.249 0.000 2.994 2043 C HA 0.952 5.412 4.460 -0.000 0.000 0.305 2043 C C -0.396 174.691 174.990 0.161 0.000 1.251 2043 C CA -1.179 57.942 59.018 0.172 0.000 1.478 2043 C CB 0.772 28.585 27.740 0.121 0.000 1.922 2043 C HN 0.991 nan 8.230 nan 0.000 0.472 2044 A N 1.430 124.322 122.820 0.119 0.000 2.276 2044 A HA 0.820 5.140 4.320 -0.000 0.000 0.316 2044 A C 0.309 177.958 177.584 0.108 0.000 1.229 2044 A CA 0.317 52.403 52.037 0.083 0.000 0.851 2044 A CB 0.345 19.382 19.000 0.062 0.000 1.165 2044 A HN 2.085 nan 8.150 nan 0.000 0.513 2045 G N 0.911 109.784 108.800 0.121 0.000 2.335 2045 G HA2 0.653 4.613 3.960 -0.000 0.000 0.316 2045 G HA3 0.653 4.613 3.960 -0.000 0.000 0.316 2045 G C -0.313 174.665 174.900 0.130 0.000 1.129 2045 G CA 0.294 45.505 45.100 0.186 0.000 0.899 2045 G HN 1.472 nan 8.290 nan 0.000 0.448 2046 A N 1.576 124.478 122.820 0.137 0.000 2.398 2046 A HA 1.025 5.345 4.320 -0.000 0.000 0.301 2046 A C 0.412 178.100 177.584 0.174 0.000 1.041 2046 A CA 0.248 52.355 52.037 0.117 0.000 0.711 2046 A CB 1.538 20.584 19.000 0.075 0.000 1.240 2046 A HN 2.396 nan 8.150 nan 0.000 0.420 2047 G N -0.019 108.858 108.800 0.129 0.000 2.225 2047 G HA2 0.284 4.244 3.960 -0.000 0.000 0.203 2047 G HA3 0.284 4.244 3.960 -0.000 0.000 0.203 2047 G C -0.242 174.729 174.900 0.118 0.000 1.335 2047 G CA -0.124 45.079 45.100 0.171 0.000 1.183 2047 G HN 1.285 nan 8.290 nan 0.000 0.488 2048 T N 2.300 116.926 114.554 0.120 0.000 2.765 2048 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 2048 T C 1.835 176.574 174.700 0.065 0.000 0.946 2048 T CA 1.152 63.298 62.100 0.077 0.000 1.185 2048 T CB 0.922 69.827 68.868 0.062 0.000 0.887 2048 T HN 1.658 nan 8.240 nan 0.000 0.532 2049 A N 4.538 127.395 122.820 0.062 0.000 1.894 2049 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 2049 A C 2.601 180.211 177.584 0.042 0.000 1.237 2049 A CA 2.301 54.377 52.037 0.066 0.000 0.660 2049 A CB -1.285 17.749 19.000 0.057 0.000 0.835 2049 A HN 0.963 nan 8.150 nan 0.000 0.461 2050 A N -0.975 121.859 122.820 0.023 0.000 1.940 2050 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 2050 A C 1.774 179.341 177.584 -0.028 0.000 1.176 2050 A CA 2.044 54.079 52.037 -0.003 0.000 0.631 2050 A CB -0.570 18.430 19.000 0.000 0.000 0.814 2050 A HN 0.531 nan 8.150 nan 0.000 0.446 2051 D N -0.724 119.666 120.400 -0.016 0.000 2.194 2051 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 2051 D C 2.349 178.613 176.300 -0.061 0.000 0.964 2051 D CA 1.894 55.871 54.000 -0.038 0.000 0.846 2051 D CB -0.549 40.236 40.800 -0.024 0.000 0.962 2051 D HN 0.627 nan 8.370 nan 0.000 0.490 2052 T N -1.088 113.444 114.554 -0.036 0.000 2.821 2052 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 2052 T C 1.867 176.410 174.700 -0.262 0.000 1.046 2052 T CA 1.236 63.302 62.100 -0.057 0.000 1.139 2052 T CB 0.006 68.925 68.868 0.085 0.000 0.871 2052 T HN -0.074 nan 8.240 nan 0.000 0.454 2053 E N 2.159 122.184 120.200 -0.291 0.000 2.015 2053 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 2053 E C 2.444 178.889 176.600 -0.259 0.000 0.991 2053 E CA 1.474 57.627 56.400 -0.412 0.000 0.802 2053 E CB -0.977 28.589 29.700 -0.224 0.000 0.759 2053 E HN 0.552 nan 8.360 nan 0.000 0.447 2054 A N 0.226 122.950 122.820 -0.160 0.000 1.883 2054 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 2054 A C 2.534 180.032 177.584 -0.143 0.000 1.186 2054 A CA 1.770 53.731 52.037 -0.127 0.000 0.624 2054 A CB -0.988 17.959 19.000 -0.088 0.000 0.822 2054 A HN 0.258 nan 8.150 nan 0.000 0.444 2055 V N -0.738 119.093 119.914 -0.138 0.000 2.970 2055 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 2055 V C 2.510 178.509 176.094 -0.158 0.000 1.100 2055 V CA 2.351 64.568 62.300 -0.140 0.000 1.122 2055 V CB -0.509 31.264 31.823 -0.083 0.000 0.721 2055 V HN 0.654 nan 8.190 nan 0.000 0.483 2056 T N -0.785 113.663 114.554 -0.178 0.000 2.770 2056 T HA -0.149 4.201 4.350 -0.000 0.000 0.258 2056 T C 1.793 176.388 174.700 -0.175 0.000 1.039 2056 T CA 1.403 63.396 62.100 -0.179 0.000 1.143 2056 T CB -0.109 68.612 68.868 -0.245 0.000 0.866 2056 T HN 0.509 nan 8.240 nan 0.000 0.428 2057 Q N 0.242 119.933 119.800 -0.183 0.000 2.173 2057 Q HA -0.171 4.169 4.340 -0.000 0.000 0.208 2057 Q C 2.183 178.099 176.000 -0.139 0.000 0.989 2057 Q CA 1.328 57.041 55.803 -0.150 0.000 0.872 2057 Q CB -0.295 28.365 28.738 -0.131 0.000 0.909 2057 Q HN 0.325 nan 8.270 nan 0.000 0.420 2058 L N 0.123 121.252 121.223 -0.158 0.000 2.004 2058 L HA -0.112 4.227 4.340 -0.000 0.000 0.205 2058 L C 1.916 178.682 176.870 -0.173 0.000 1.089 2058 L CA 1.455 56.191 54.840 -0.173 0.000 0.756 2058 L CB -0.739 41.176 42.059 -0.239 0.000 0.900 2058 L HN 0.067 nan 8.230 nan 0.000 0.440 2059 I N 0.954 121.407 120.570 -0.195 0.000 2.381 2059 I HA -0.220 3.950 4.170 -0.000 0.000 0.255 2059 I C 2.419 178.461 176.117 -0.126 0.000 1.140 2059 I CA 1.520 62.722 61.300 -0.164 0.000 1.404 2059 I CB -1.603 36.308 38.000 -0.148 0.000 1.075 2059 I HN 0.466 nan 8.210 nan 0.000 0.433 2060 G N -1.514 107.209 108.800 -0.127 0.000 2.408 2060 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 2060 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 2060 G C 1.761 176.604 174.900 -0.095 0.000 1.156 2060 G CA 0.845 45.875 45.100 -0.117 0.000 0.793 2060 G HN 0.446 nan 8.290 nan 0.000 0.535 2061 S N 1.017 116.660 115.700 -0.095 0.000 2.345 2061 S HA -0.153 4.317 4.470 -0.000 0.000 0.220 2061 S C 2.347 176.915 174.600 -0.053 0.000 1.031 2061 S CA 1.681 59.838 58.200 -0.071 0.000 0.996 2061 S CB -0.427 62.729 63.200 -0.074 0.000 0.882 2061 S HN 0.319 nan 8.310 nan 0.000 0.445 2062 N N 1.569 120.228 118.700 -0.069 0.000 2.104 2062 N HA -0.041 4.699 4.740 -0.000 0.000 0.190 2062 N C 1.754 177.251 175.510 -0.021 0.000 1.024 2062 N CA 1.330 54.348 53.050 -0.053 0.000 0.853 2062 N CB -0.598 37.835 38.487 -0.090 0.000 1.008 2062 N HN 0.399 nan 8.380 nan 0.000 0.424 2063 I N 1.464 122.007 120.570 -0.044 0.000 2.394 2063 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 2063 I C 2.251 178.391 176.117 0.038 0.000 1.136 2063 I CA 0.953 62.245 61.300 -0.014 0.000 1.425 2063 I CB -0.404 37.568 38.000 -0.047 0.000 1.079 2063 I HN 0.312 nan 8.210 nan 0.000 0.425 2064 E N 0.922 121.125 120.200 0.005 0.000 2.072 2064 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 2064 E C 2.366 178.990 176.600 0.039 0.000 0.985 2064 E CA 0.878 57.285 56.400 0.011 0.000 0.801 2064 E CB -0.003 29.686 29.700 -0.018 0.000 0.750 2064 E HN 0.436 nan 8.360 nan 0.000 0.452 2065 L N 0.482 121.732 121.223 0.044 0.000 2.201 2065 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 2065 L C 2.790 179.725 176.870 0.107 0.000 1.105 2065 L CA 1.040 55.918 54.840 0.063 0.000 0.775 2065 L CB -0.518 41.570 42.059 0.048 0.000 0.913 2065 L HN 0.342 nan 8.230 nan 0.000 0.440 2066 H N -0.861 118.215 119.070 0.011 0.000 2.403 2066 H HA -0.094 4.461 4.556 -0.000 0.000 0.298 2066 H C 2.364 177.723 175.328 0.052 0.000 1.059 2066 H CA 1.395 57.454 56.048 0.017 0.000 1.363 2066 H CB 0.448 30.195 29.762 -0.025 0.000 1.410 2066 H HN 0.274 nan 8.280 nan 0.000 0.528 2067 S N -0.044 115.713 115.700 0.094 0.000 2.507 2067 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 2067 S C 1.848 176.450 174.600 0.004 0.000 0.988 2067 S CA 0.487 58.710 58.200 0.038 0.000 0.944 2067 S CB -0.088 63.147 63.200 0.058 0.000 0.762 2067 S HN 0.253 nan 8.310 nan 0.000 0.526 2068 L N -0.288 120.946 121.223 0.018 0.000 2.316 2068 L HA 0.349 4.689 4.340 -0.000 0.000 0.207 2068 L C 1.967 178.846 176.870 0.015 0.000 1.070 2068 L CA 1.046 55.895 54.840 0.015 0.000 0.820 2068 L CB -1.184 40.890 42.059 0.024 0.000 0.992 2068 L HN 0.385 nan 8.230 nan 0.000 0.466 2069 Y N 0.664 120.900 120.300 -0.106 0.000 2.181 2069 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 2069 Y C 2.506 178.321 175.900 -0.142 0.000 1.146 2069 Y CA 2.076 60.106 58.100 -0.117 0.000 1.164 2069 Y CB -0.044 38.334 38.460 -0.137 0.000 0.982 2069 Y HN 0.314 nan 8.280 nan 0.000 0.515 2070 T N -3.777 110.776 114.554 -0.002 0.000 3.107 2070 T HA 0.097 4.447 4.350 -0.000 0.000 0.249 2070 T C 0.816 175.491 174.700 -0.042 0.000 1.096 2070 T CA 0.458 62.529 62.100 -0.048 0.000 1.012 2070 T CB -0.529 68.238 68.868 -0.169 0.000 0.977 2070 T HN 0.257 nan 8.240 nan 0.000 0.527 2071 S N 0.697 116.373 115.700 -0.039 0.000 3.581 2071 S HA -0.173 4.297 4.470 -0.000 0.000 0.354 2071 S C 0.083 174.676 174.600 -0.012 0.000 1.059 2071 S CA 0.510 58.694 58.200 -0.027 0.000 1.060 2071 S CB -1.649 61.531 63.200 -0.035 0.000 0.908 2071 S HN 0.795 nan 8.310 nan 0.000 0.475 2072 R N 0.266 120.762 120.500 -0.006 0.000 2.673 2072 R HA 0.321 4.661 4.340 -0.000 0.000 0.281 2072 R C -0.600 175.720 176.300 0.032 0.000 0.991 2072 R CA -0.920 55.188 56.100 0.014 0.000 0.896 2072 R CB 1.060 31.371 30.300 0.019 0.000 1.201 2072 R HN 0.158 nan 8.270 nan 0.000 0.457 2073 E N 2.990 123.212 120.200 0.038 0.000 2.452 2073 E HA 0.060 4.410 4.350 -0.000 0.000 0.261 2073 E C -2.145 174.494 176.600 0.066 0.000 0.987 2073 E CA -1.251 55.178 56.400 0.047 0.000 0.926 2073 E CB 0.483 30.209 29.700 0.044 0.000 0.934 2073 E HN 0.228 nan 8.360 nan 0.000 0.452 2074 P HA 0.110 nan 4.420 nan 0.000 0.271 2074 P C -0.444 176.900 177.300 0.073 0.000 1.216 2074 P CA 0.185 63.333 63.100 0.080 0.000 0.771 2074 P CB 0.600 32.332 31.700 0.054 0.000 0.864 2075 R N 1.942 122.485 120.500 0.072 0.000 2.474 2075 R HA 0.285 4.625 4.340 -0.000 0.000 0.295 2075 R C 1.105 177.442 176.300 0.061 0.000 0.980 2075 R CA -0.901 55.244 56.100 0.074 0.000 0.934 2075 R CB 1.005 31.343 30.300 0.063 0.000 1.101 2075 R HN 0.160 nan 8.270 nan 0.000 0.469 2076 V N 2.390 122.362 119.914 0.097 0.000 2.287 2076 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 2076 V C 2.281 178.431 176.094 0.093 0.000 1.053 2076 V CA 2.286 64.648 62.300 0.104 0.000 1.027 2076 V CB -0.379 31.526 31.823 0.137 0.000 0.646 2076 V HN 0.757 nan 8.190 nan 0.000 0.447 2077 V N -0.862 119.068 119.914 0.027 0.000 2.867 2077 V HA -0.206 3.913 4.120 -0.000 0.000 0.260 2077 V C 2.254 178.316 176.094 -0.053 0.000 1.099 2077 V CA 2.490 64.782 62.300 -0.013 0.000 1.122 2077 V CB -0.163 31.596 31.823 -0.107 0.000 0.708 2077 V HN 0.584 nan 8.190 nan 0.000 0.490 2078 S N 0.859 116.535 115.700 -0.041 0.000 2.345 2078 S HA 0.018 4.488 4.470 -0.000 0.000 0.219 2078 S C 2.238 176.789 174.600 -0.082 0.000 1.031 2078 S CA 1.454 59.603 58.200 -0.085 0.000 0.984 2078 S CB -0.666 62.469 63.200 -0.108 0.000 0.874 2078 S HN 0.926 nan 8.310 nan 0.000 0.451 2079 A N 1.071 123.865 122.820 -0.044 0.000 2.024 2079 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 2079 A C 2.108 179.675 177.584 -0.027 0.000 1.164 2079 A CA 1.269 53.283 52.037 -0.038 0.000 0.643 2079 A CB -0.643 18.351 19.000 -0.011 0.000 0.806 2079 A HN 0.416 nan 8.150 nan 0.000 0.451 2080 L N -0.989 120.228 121.223 -0.011 0.000 1.988 2080 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 2080 L C 2.563 179.385 176.870 -0.080 0.000 1.071 2080 L CA 2.459 57.277 54.840 -0.038 0.000 0.744 2080 L CB -0.491 41.505 42.059 -0.106 0.000 0.893 2080 L HN 0.406 nan 8.230 nan 0.000 0.433 2081 Q N -0.939 118.800 119.800 -0.101 0.000 2.170 2081 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 2081 Q C 2.013 177.974 176.000 -0.065 0.000 0.976 2081 Q CA 2.173 57.918 55.803 -0.096 0.000 0.858 2081 Q CB -0.146 28.529 28.738 -0.104 0.000 0.907 2081 Q HN 0.570 nan 8.270 nan 0.000 0.433 2082 M N -1.280 118.278 119.600 -0.070 0.000 2.236 2082 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 2082 M C 1.842 178.131 176.300 -0.020 0.000 1.070 2082 M CA 0.946 56.211 55.300 -0.059 0.000 1.137 2082 M CB -0.134 32.405 32.600 -0.102 0.000 1.378 2082 M HN 0.155 nan 8.290 nan 0.000 0.426 2083 L N 0.490 121.696 121.223 -0.029 0.000 2.005 2083 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 2083 L C 2.647 179.538 176.870 0.034 0.000 1.072 2083 L CA 1.454 56.294 54.840 -0.001 0.000 0.744 2083 L CB -0.603 41.444 42.059 -0.020 0.000 0.895 2083 L HN 0.278 nan 8.230 nan 0.000 0.433 2084 K N 0.187 120.588 120.400 0.002 0.000 2.034 2084 K HA -0.298 4.022 4.320 -0.000 0.000 0.214 2084 K C 2.043 178.685 176.600 0.070 0.000 1.051 2084 K CA 2.081 58.370 56.287 0.005 0.000 0.931 2084 K CB -0.147 32.321 32.500 -0.054 0.000 0.715 2084 K HN 0.301 nan 8.250 nan 0.000 0.446 2085 Q N -1.455 118.391 119.800 0.076 0.000 2.311 2085 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 2085 Q C 1.875 177.990 176.000 0.192 0.000 0.954 2085 Q CA 1.192 57.078 55.803 0.138 0.000 0.885 2085 Q CB 0.016 28.807 28.738 0.088 0.000 0.963 2085 Q HN 0.512 nan 8.270 nan 0.000 0.471 2086 H N 0.536 119.639 119.070 0.055 0.000 2.307 2086 H HA 0.002 4.558 4.556 -0.000 0.000 0.303 2086 H C 1.714 177.081 175.328 0.065 0.000 1.073 2086 H CA 1.334 57.407 56.048 0.041 0.000 1.338 2086 H CB -0.032 29.699 29.762 -0.051 0.000 1.389 2086 H HN 0.100 nan 8.280 nan 0.000 0.503 2087 L N -0.828 120.422 121.223 0.044 0.000 2.079 2087 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 2087 L C 2.097 179.016 176.870 0.082 0.000 1.081 2087 L CA 1.234 56.063 54.840 -0.020 0.000 0.752 2087 L CB -0.438 41.616 42.059 -0.008 0.000 0.896 2087 L HN 0.291 nan 8.230 nan 0.000 0.433 2088 F N 0.845 120.794 119.950 -0.002 0.000 2.293 2088 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 2088 F C 2.491 178.312 175.800 0.035 0.000 1.089 2088 F CA 1.193 59.206 58.000 0.021 0.000 1.377 2088 F CB -0.175 38.836 39.000 0.018 0.000 1.051 2088 F HN -0.129 nan 8.300 nan 0.000 0.511 2089 K N -0.500 119.884 120.400 -0.027 0.000 2.127 2089 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 2089 K C 0.735 177.222 176.600 -0.189 0.000 1.047 2089 K CA 1.810 58.029 56.287 -0.113 0.000 0.927 2089 K CB -0.490 32.039 32.500 0.049 0.000 0.716 2089 K HN 0.405 nan 8.250 nan 0.000 0.450 2090 Y N 1.482 121.635 120.300 -0.244 0.000 2.801 2090 Y HA 0.103 4.653 4.550 -0.000 0.000 0.340 2090 Y C -0.125 175.716 175.900 -0.098 0.000 1.088 2090 Y CA -0.770 57.227 58.100 -0.171 0.000 1.444 2090 Y CB 0.431 38.770 38.460 -0.201 0.000 1.251 2090 Y HN 0.069 nan 8.280 nan 0.000 0.522 2091 Q N 0.370 120.123 119.800 -0.079 0.000 2.299 2091 Q HA -0.290 4.050 4.340 -0.000 0.000 0.291 2091 Q C 1.574 177.492 176.000 -0.137 0.000 1.133 2091 Q CA 1.446 57.214 55.803 -0.059 0.000 0.941 2091 Q CB -1.719 27.031 28.738 0.020 0.000 1.296 2091 Q HN 0.960 nan 8.270 nan 0.000 0.531 2092 G N -0.970 107.679 108.800 -0.253 0.000 2.179 2092 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 2092 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 2092 G C 0.540 175.190 174.900 -0.417 0.000 0.977 2092 G CA 0.381 45.070 45.100 -0.684 0.000 0.641 2092 G HN 0.601 nan 8.290 nan 0.000 0.533 2093 H N -0.129 118.872 119.070 -0.115 0.000 2.559 2093 H HA 0.185 4.741 4.556 -0.000 0.000 0.273 2093 H C 1.228 176.541 175.328 -0.026 0.000 1.000 2093 H CA 0.874 56.901 56.048 -0.035 0.000 1.195 2093 H CB 0.293 30.064 29.762 0.015 0.000 1.368 2093 H HN 0.395 nan 8.280 nan 0.000 0.592 2094 I N 1.058 121.631 120.570 0.005 0.000 2.330 2094 I HA 0.143 4.312 4.170 -0.000 0.000 0.289 2094 I C 0.808 176.865 176.117 -0.100 0.000 1.001 2094 I CA -0.434 60.830 61.300 -0.061 0.000 1.193 2094 I CB 1.812 39.714 38.000 -0.163 0.000 1.345 2094 I HN 0.002 nan 8.210 nan 0.000 0.461 2095 G N 5.970 114.749 108.800 -0.035 0.000 3.458 2095 G HA2 0.494 4.454 3.960 -0.000 0.000 0.256 2095 G HA3 0.494 4.454 3.960 -0.000 0.000 0.256 2095 G C 0.102 175.022 174.900 0.033 0.000 0.938 2095 G CA -0.157 44.957 45.100 0.024 0.000 1.890 2095 G HN 0.664 nan 8.290 nan 0.000 0.639 2096 A N 1.210 123.938 122.820 -0.154 0.000 2.318 2096 A HA 0.781 5.101 4.320 -0.000 0.000 0.324 2096 A C -1.456 175.943 177.584 -0.309 0.000 1.170 2096 A CA -0.668 51.307 52.037 -0.103 0.000 0.810 2096 A CB 1.090 20.033 19.000 -0.094 0.000 1.198 2096 A HN 0.427 nan 8.150 nan 0.000 0.484 2097 Y N 2.300 122.600 120.300 0.000 0.000 2.327 2097 Y HA 0.537 5.087 4.550 -0.000 0.000 0.325 2097 Y C -0.357 175.518 175.900 -0.042 0.000 0.999 2097 Y CA -0.437 57.638 58.100 -0.041 0.000 1.195 2097 Y CB 1.562 40.007 38.460 -0.026 0.000 1.132 2097 Y HN 0.550 nan 8.280 nan 0.000 0.455 2098 L N 4.370 125.606 121.223 0.022 0.000 2.342 2098 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 2098 L C -0.569 176.315 176.870 0.023 0.000 1.008 2098 L CA -0.999 53.865 54.840 0.040 0.000 0.818 2098 L CB 2.453 44.534 42.059 0.036 0.000 1.296 2098 L HN 0.480 nan 8.230 nan 0.000 0.427 2099 I N 2.536 123.138 120.570 0.052 0.000 2.330 2099 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 2099 I C -0.597 175.568 176.117 0.080 0.000 1.001 2099 I CA -0.635 60.699 61.300 0.057 0.000 1.193 2099 I CB 1.890 39.922 38.000 0.054 0.000 1.345 2099 I HN 0.205 nan 8.210 nan 0.000 0.461 2100 V N 6.351 126.321 119.914 0.093 0.000 2.370 2100 V HA 0.780 4.900 4.120 -0.000 0.000 0.283 2100 V C 0.169 176.304 176.094 0.068 0.000 1.023 2100 V CA -0.117 62.247 62.300 0.106 0.000 0.857 2100 V CB 1.444 33.348 31.823 0.136 0.000 0.985 2100 V HN 0.881 nan 8.190 nan 0.000 0.443 2101 A N 3.975 126.835 122.820 0.067 0.000 2.566 2101 A HA 1.073 5.393 4.320 -0.000 0.000 0.292 2101 A C -0.140 177.485 177.584 0.069 0.000 1.112 2101 A CA -0.072 51.971 52.037 0.011 0.000 0.707 2101 A CB 2.187 21.193 19.000 0.009 0.000 1.302 2101 A HN 1.571 nan 8.150 nan 0.000 0.409 2102 G N -1.670 107.150 108.800 0.033 0.000 2.315 2102 G HA2 0.624 4.584 3.960 -0.000 0.000 0.294 2102 G HA3 0.624 4.584 3.960 -0.000 0.000 0.294 2102 G C -1.298 173.617 174.900 0.027 0.000 1.300 2102 G CA 0.247 45.393 45.100 0.077 0.000 0.843 2102 G HN 2.054 nan 8.290 nan 0.000 0.527 2103 V N -0.884 119.057 119.914 0.045 0.000 2.487 2103 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 2103 V C -0.847 175.278 176.094 0.052 0.000 1.028 2103 V CA -0.502 61.801 62.300 0.005 0.000 0.860 2103 V CB 1.147 32.953 31.823 -0.029 0.000 0.991 2103 V HN 1.142 nan 8.190 nan 0.000 0.427 2104 D N 3.665 124.103 120.400 0.063 0.000 2.533 2104 D HA 0.620 5.260 4.640 -0.000 0.000 0.247 2104 D C -2.358 173.974 176.300 0.053 0.000 1.056 2104 D CA -2.298 51.751 54.000 0.082 0.000 1.054 2104 D CB 1.088 41.969 40.800 0.134 0.000 1.400 2104 D HN 0.236 nan 8.370 nan 0.000 0.533 2105 P HA -0.103 nan 4.420 nan 0.000 0.225 2105 P C 0.751 178.079 177.300 0.047 0.000 1.141 2105 P CA 1.567 64.692 63.100 0.042 0.000 0.774 2105 P CB -0.174 31.554 31.700 0.046 0.000 0.760 2106 T N -5.842 108.763 114.554 0.084 0.000 3.069 2106 T HA 0.525 4.875 4.350 -0.000 0.000 0.252 2106 T C 0.944 175.639 174.700 -0.008 0.000 1.053 2106 T CA 0.180 62.339 62.100 0.098 0.000 0.964 2106 T CB 0.374 69.370 68.868 0.212 0.000 1.005 2106 T HN 0.288 nan 8.240 nan 0.000 0.532 2107 G N 1.780 110.511 108.800 -0.116 0.000 2.297 2107 G HA2 0.197 4.157 3.960 -0.000 0.000 0.209 2107 G HA3 0.197 4.157 3.960 -0.000 0.000 0.209 2107 G C -0.715 173.911 174.900 -0.457 0.000 1.267 2107 G CA -0.479 44.465 45.100 -0.260 0.000 1.127 2107 G HN 1.025 nan 8.290 nan 0.000 0.498 2108 S N 0.359 115.760 115.700 -0.499 0.000 2.508 2108 S HA 0.777 5.247 4.470 -0.000 0.000 0.284 2108 S C -0.506 173.681 174.600 -0.688 0.000 1.192 2108 S CA -0.531 57.383 58.200 -0.477 0.000 1.070 2108 S CB 1.398 64.396 63.200 -0.337 0.000 1.004 2108 S HN 0.853 nan 8.310 nan 0.000 0.493 2109 H N 1.459 120.376 119.070 -0.256 0.000 2.768 2109 H HA 0.680 5.236 4.556 -0.000 0.000 0.371 2109 H C -1.212 173.761 175.328 -0.592 0.000 1.151 2109 H CA -0.871 54.881 56.048 -0.493 0.000 1.165 2109 H CB 1.810 31.261 29.762 -0.519 0.000 1.722 2109 H HN 0.656 nan 8.280 nan 0.000 0.543 2110 L N 3.130 123.920 121.223 -0.721 0.000 2.528 2110 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 2110 L C -2.087 174.491 176.870 -0.487 0.000 0.961 2110 L CA -0.353 54.192 54.840 -0.492 0.000 0.866 2110 L CB 0.781 42.703 42.059 -0.229 0.000 1.248 2110 L HN 0.278 nan 8.230 nan 0.000 0.404 2111 F N 1.666 121.613 119.950 -0.006 0.000 2.603 2111 F HA 0.844 5.371 4.527 -0.000 0.000 0.317 2111 F C 0.097 175.887 175.800 -0.018 0.000 1.066 2111 F CA -0.767 57.219 58.000 -0.023 0.000 0.941 2111 F CB 2.408 41.391 39.000 -0.029 0.000 1.291 2111 F HN 0.493 nan 8.300 nan 0.000 0.472 2112 S N 1.123 116.937 115.700 0.189 0.000 2.521 2112 S HA 0.894 5.364 4.470 -0.000 0.000 0.295 2112 S C -1.194 173.411 174.600 0.008 0.000 1.098 2112 S CA -0.610 57.623 58.200 0.053 0.000 0.999 2112 S CB 1.396 64.597 63.200 0.002 0.000 1.034 2112 S HN 0.476 nan 8.310 nan 0.000 0.483 2113 I N 3.663 124.192 120.570 -0.068 0.000 2.436 2113 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 2113 I C 0.025 176.041 176.117 -0.167 0.000 1.010 2113 I CA -0.644 60.623 61.300 -0.054 0.000 1.098 2113 I CB 1.605 39.589 38.000 -0.027 0.000 1.266 2113 I HN 0.674 nan 8.210 nan 0.000 0.434 2114 H N 3.785 122.845 119.070 -0.017 0.000 2.496 2114 H HA 0.355 4.911 4.556 -0.000 0.000 0.342 2114 H C 0.802 175.948 175.328 -0.304 0.000 1.170 2114 H CA -0.473 55.522 56.048 -0.089 0.000 1.274 2114 H CB 1.907 31.737 29.762 0.112 0.000 1.538 2114 H HN 0.759 nan 8.280 nan 0.000 0.542 2115 A N 1.269 123.696 122.820 -0.654 0.000 1.978 2115 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 2115 A C 1.615 179.050 177.584 -0.249 0.000 1.170 2115 A CA 1.384 53.076 52.037 -0.574 0.000 0.636 2115 A CB -0.584 17.934 19.000 -0.805 0.000 0.810 2115 A HN 0.705 nan 8.150 nan 0.000 0.448 2116 H N -1.655 117.394 119.070 -0.036 0.000 2.547 2116 H HA 0.161 4.717 4.556 -0.000 0.000 0.272 2116 H C 1.640 177.069 175.328 0.168 0.000 0.989 2116 H CA 1.017 57.111 56.048 0.077 0.000 1.214 2116 H CB 0.246 30.058 29.762 0.083 0.000 1.389 2116 H HN 0.659 nan 8.280 nan 0.000 0.577 2117 G N 0.853 109.750 108.800 0.163 0.000 2.175 2117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.182 2117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.182 2117 G C 0.138 175.039 174.900 0.001 0.000 1.003 2117 G CA 0.215 45.372 45.100 0.094 0.000 0.666 2117 G HN 0.367 nan 8.290 nan 0.000 0.506 2118 S N 0.624 116.355 115.700 0.052 0.000 2.580 2118 S HA 0.685 5.154 4.470 -0.000 0.000 0.274 2118 S C 0.327 174.978 174.600 0.084 0.000 1.329 2118 S CA 0.401 58.615 58.200 0.024 0.000 1.036 2118 S CB 1.820 65.024 63.200 0.006 0.000 0.919 2118 S HN 1.404 nan 8.310 nan 0.000 0.515 2119 T N -1.111 113.452 114.554 0.016 0.000 2.893 2119 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 2119 T C -1.654 173.055 174.700 0.015 0.000 1.028 2119 T CA -0.949 61.156 62.100 0.008 0.000 0.995 2119 T CB 1.641 70.436 68.868 -0.121 0.000 1.051 2119 T HN 0.526 nan 8.240 nan 0.000 0.470 2120 D N 1.055 121.491 120.400 0.061 0.000 2.780 2120 D HA 0.467 5.107 4.640 -0.000 0.000 0.242 2120 D C -1.064 175.311 176.300 0.125 0.000 1.135 2120 D CA -0.380 53.664 54.000 0.072 0.000 0.859 2120 D CB 2.831 43.703 40.800 0.120 0.000 1.530 2120 D HN 0.514 nan 8.370 nan 0.000 0.493 2121 V N 1.184 121.168 119.914 0.116 0.000 2.483 2121 V HA 0.914 5.034 4.120 -0.000 0.000 0.295 2121 V C -0.063 176.065 176.094 0.055 0.000 1.035 2121 V CA 0.136 62.588 62.300 0.254 0.000 0.896 2121 V CB 1.284 33.279 31.823 0.286 0.000 0.986 2121 V HN 0.715 nan 8.190 nan 0.000 0.447 2122 G N 4.101 112.871 108.800 -0.049 0.000 2.606 2122 G HA2 0.372 4.332 3.960 -0.000 0.000 0.300 2122 G HA3 0.372 4.332 3.960 -0.000 0.000 0.300 2122 G C -1.084 173.607 174.900 -0.349 0.000 1.360 2122 G CA -0.112 44.877 45.100 -0.184 0.000 0.783 2122 G HN 0.617 nan 8.290 nan 0.000 0.484 2123 Y N -0.752 119.342 120.300 -0.343 0.000 2.522 2123 Y HA 0.315 4.865 4.550 -0.000 0.000 0.277 2123 Y C 0.498 176.220 175.900 -0.296 0.000 1.104 2123 Y CA 0.481 58.404 58.100 -0.294 0.000 1.260 2123 Y CB 0.605 38.793 38.460 -0.453 0.000 1.151 2123 Y HN 0.524 nan 8.280 nan 0.000 0.539 2124 Y N -1.184 118.951 120.300 -0.277 0.000 2.457 2124 Y HA 0.772 5.322 4.550 -0.000 0.000 0.343 2124 Y C -1.534 174.299 175.900 -0.113 0.000 0.994 2124 Y CA -2.124 55.843 58.100 -0.222 0.000 1.031 2124 Y CB 1.102 39.335 38.460 -0.379 0.000 1.246 2124 Y HN -0.276 nan 8.280 nan 0.000 0.449 2125 L N 3.552 124.842 121.223 0.111 0.000 2.434 2125 L HA 0.817 5.157 4.340 -0.000 0.000 0.260 2125 L C -0.893 176.034 176.870 0.095 0.000 0.983 2125 L CA -0.946 53.940 54.840 0.076 0.000 0.820 2125 L CB 2.852 44.934 42.059 0.039 0.000 1.361 2125 L HN 0.936 nan 8.230 nan 0.000 0.410 2126 S N 2.117 117.869 115.700 0.087 0.000 2.536 2126 S HA 0.847 5.317 4.470 -0.000 0.000 0.271 2126 S C -1.258 173.378 174.600 0.059 0.000 1.134 2126 S CA -0.774 57.468 58.200 0.070 0.000 0.897 2126 S CB 2.023 65.265 63.200 0.071 0.000 1.094 2126 S HN 0.507 nan 8.310 nan 0.000 0.473 2127 L N 1.525 122.774 121.223 0.042 0.000 2.350 2127 L HA 0.900 5.240 4.340 -0.000 0.000 0.260 2127 L C 0.602 177.478 176.870 0.010 0.000 1.015 2127 L CA -0.057 54.801 54.840 0.030 0.000 0.821 2127 L CB 2.027 44.101 42.059 0.026 0.000 1.370 2127 L HN 1.369 nan 8.230 nan 0.000 0.416 2128 G N 0.381 109.166 108.800 -0.026 0.000 2.631 2128 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.504 2128 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.504 2128 G C 0.448 175.326 174.900 -0.038 0.000 1.306 2128 G CA -0.012 45.061 45.100 -0.045 0.000 0.897 2128 G HN 0.908 nan 8.290 nan 0.000 0.520 2129 S N -1.174 114.506 115.700 -0.034 0.000 2.447 2129 S HA 0.199 4.669 4.470 -0.000 0.000 0.233 2129 S C 2.067 176.661 174.600 -0.009 0.000 1.006 2129 S CA 1.824 60.010 58.200 -0.024 0.000 0.957 2129 S CB 0.002 63.190 63.200 -0.020 0.000 0.773 2129 S HN 2.188 nan 8.310 nan 0.000 0.507 2130 G N 0.502 109.299 108.800 -0.006 0.000 3.337 2130 G HA2 0.205 4.165 3.960 -0.000 0.000 0.246 2130 G HA3 0.205 4.165 3.960 -0.000 0.000 0.246 2130 G C 1.014 175.921 174.900 0.012 0.000 1.131 2130 G CA 0.331 45.433 45.100 0.002 0.000 0.773 2130 G HN 0.494 nan 8.290 nan 0.000 0.544 2131 S N 0.188 115.895 115.700 0.012 0.000 2.392 2131 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 2131 S C 2.256 176.877 174.600 0.034 0.000 1.041 2131 S CA 1.283 59.499 58.200 0.026 0.000 1.026 2131 S CB -0.082 63.133 63.200 0.025 0.000 0.845 2131 S HN 0.229 nan 8.310 nan 0.000 0.465 2132 L N 0.913 122.154 121.223 0.029 0.000 2.209 2132 L HA 0.286 4.626 4.340 -0.000 0.000 0.207 2132 L C 2.688 179.580 176.870 0.036 0.000 1.094 2132 L CA 1.255 56.115 54.840 0.033 0.000 0.790 2132 L CB -0.869 41.207 42.059 0.027 0.000 0.932 2132 L HN 0.357 nan 8.230 nan 0.000 0.447 2133 A N -0.324 122.518 122.820 0.036 0.000 1.873 2133 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 2133 A C 2.497 180.110 177.584 0.049 0.000 1.186 2133 A CA 1.730 53.794 52.037 0.046 0.000 0.616 2133 A CB -0.945 18.085 19.000 0.050 0.000 0.823 2133 A HN 0.350 nan 8.150 nan 0.000 0.442 2134 A N -1.014 121.831 122.820 0.042 0.000 1.877 2134 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 2134 A C 2.175 179.786 177.584 0.046 0.000 1.186 2134 A CA 2.288 54.352 52.037 0.046 0.000 0.620 2134 A CB -0.504 18.519 19.000 0.039 0.000 0.822 2134 A HN 0.571 nan 8.150 nan 0.000 0.443 2135 M N 0.167 119.796 119.600 0.048 0.000 2.358 2135 M HA 0.043 4.523 4.480 -0.000 0.000 0.264 2135 M C 1.902 178.218 176.300 0.026 0.000 1.064 2135 M CA 1.313 56.644 55.300 0.052 0.000 1.093 2135 M CB -0.553 32.090 32.600 0.072 0.000 1.401 2135 M HN 0.373 nan 8.290 nan 0.000 0.440 2136 A N -1.216 121.620 122.820 0.027 0.000 1.930 2136 A HA -0.002 4.318 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 1.496 53.541 52.037 0.013 0.000 0.632 2136 A CB -0.917 18.098 19.000 0.025 0.000 0.819 2136 A HN 0.332 nan 8.150 nan 0.000 0.445 2137 V N 0.413 120.349 119.914 0.037 0.000 2.244 2137 V HA -0.257 3.863 4.120 -0.000 0.000 0.244 2137 V C 2.566 178.683 176.094 0.038 0.000 1.042 2137 V CA 1.988 64.341 62.300 0.088 0.000 1.006 2137 V CB -0.882 31.024 31.823 0.137 0.000 0.641 2137 V HN 0.580 nan 8.190 nan 0.000 0.446 2138 L N -0.224 120.992 121.223 -0.012 0.000 2.081 2138 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 2138 L C 2.573 179.259 176.870 -0.307 0.000 1.080 2138 L CA 1.536 56.289 54.840 -0.145 0.000 0.754 2138 L CB -0.683 41.256 42.059 -0.200 0.000 0.893 2138 L HN 0.375 nan 8.230 nan 0.000 0.433 2139 E N -0.512 119.559 120.200 -0.216 0.000 2.427 2139 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 2139 E C 2.058 178.576 176.600 -0.137 0.000 1.028 2139 E CA 0.655 56.951 56.400 -0.174 0.000 0.864 2139 E CB 0.233 29.908 29.700 -0.041 0.000 0.813 2139 E HN 0.433 nan 8.360 nan 0.000 0.514 2140 S N -0.548 115.024 115.700 -0.213 0.000 2.497 2140 S HA 0.061 4.531 4.470 -0.000 0.000 0.218 2140 S C 1.123 175.445 174.600 -0.463 0.000 1.023 2140 S CA -0.036 57.941 58.200 -0.372 0.000 0.913 2140 S CB 0.287 63.155 63.200 -0.554 0.000 0.800 2140 S HN 0.306 nan 8.310 nan 0.000 0.505 2141 H N -1.986 117.088 119.070 0.007 0.000 3.233 2141 H HA 0.230 4.786 4.556 -0.000 0.000 0.263 2141 H C -0.796 174.554 175.328 0.037 0.000 1.168 2141 H CA -0.563 55.493 56.048 0.013 0.000 1.159 2141 H CB 0.173 29.940 29.762 0.008 0.000 1.593 2141 H HN 0.362 nan 8.280 nan 0.000 0.580 2142 W N 4.380 125.631 121.300 -0.080 0.000 2.335 2142 W HA 0.292 4.952 4.660 -0.000 0.000 0.307 2142 W C -0.043 176.468 176.519 -0.014 0.000 1.117 2142 W CA -0.582 56.715 57.345 -0.079 0.000 1.228 2142 W CB 0.645 29.941 29.460 -0.274 0.000 1.240 2142 W HN -0.043 nan 8.180 nan 0.000 0.468 2143 K N 4.066 124.157 120.400 -0.515 0.000 2.281 2143 K HA 0.485 4.805 4.320 -0.000 0.000 0.242 2143 K C -0.699 175.162 176.600 -1.231 0.000 0.971 2143 K CA -1.038 54.924 56.287 -0.541 0.000 0.834 2143 K CB 1.711 34.040 32.500 -0.284 0.000 1.181 2143 K HN 0.518 nan 8.250 nan 0.000 0.435 2144 Q N 0.976 120.309 119.800 -0.779 0.000 2.364 2144 Q HA -0.015 4.325 4.340 -0.000 0.000 0.267 2144 Q C -0.932 174.812 176.000 -0.427 0.000 0.999 2144 Q CA 0.764 56.167 55.803 -0.667 0.000 0.886 2144 Q CB 0.302 28.916 28.738 -0.208 0.000 1.243 2144 Q HN 0.683 nan 8.270 nan 0.000 0.415 2145 D N 2.119 122.350 120.400 -0.280 0.000 2.897 2145 D HA -0.166 4.474 4.640 -0.000 0.000 0.250 2145 D C -0.705 175.524 176.300 -0.119 0.000 1.086 2145 D CA 0.537 54.472 54.000 -0.108 0.000 0.799 2145 D CB -0.923 39.834 40.800 -0.072 0.000 1.043 2145 D HN 0.506 nan 8.370 nan 0.000 0.427 2146 L N -0.333 120.823 121.223 -0.111 0.000 2.425 2146 L HA 0.303 4.643 4.340 -0.000 0.000 0.225 2146 L C 1.789 178.693 176.870 0.057 0.000 1.222 2146 L CA 0.382 55.181 54.840 -0.068 0.000 0.832 2146 L CB 0.257 42.284 42.059 -0.054 0.000 1.238 2146 L HN 0.330 nan 8.230 nan 0.000 0.533 2147 T N -3.501 111.052 114.554 -0.003 0.000 2.940 2147 T HA 0.235 4.585 4.350 -0.000 0.000 0.288 2147 T C 0.678 175.262 174.700 -0.194 0.000 1.045 2147 T CA -0.834 61.278 62.100 0.020 0.000 1.018 2147 T CB 1.845 70.700 68.868 -0.021 0.000 1.151 2147 T HN 0.605 nan 8.240 nan 0.000 0.529 2148 K N 0.300 120.569 120.400 -0.218 0.000 2.015 2148 K HA -0.226 4.094 4.320 -0.000 0.000 0.216 2148 K C 1.810 178.134 176.600 -0.460 0.000 1.052 2148 K CA 2.330 58.247 56.287 -0.616 0.000 0.937 2148 K CB -0.272 32.113 32.500 -0.191 0.000 0.719 2148 K HN 0.708 nan 8.250 nan 0.000 0.446 2149 E N 0.420 120.482 120.200 -0.231 0.000 2.152 2149 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 2149 E C 1.806 178.316 176.600 -0.150 0.000 0.983 2149 E CA 1.154 57.456 56.400 -0.163 0.000 0.818 2149 E CB 0.088 29.736 29.700 -0.087 0.000 0.758 2149 E HN 0.416 nan 8.360 nan 0.000 0.467 2150 E N 0.508 120.618 120.200 -0.149 0.000 2.047 2150 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 2150 E C 2.070 178.593 176.600 -0.129 0.000 0.987 2150 E CA 1.033 57.362 56.400 -0.118 0.000 0.799 2150 E CB -0.194 29.444 29.700 -0.103 0.000 0.752 2150 E HN 0.272 nan 8.360 nan 0.000 0.449 2151 A N 0.941 123.639 122.820 -0.204 0.000 2.070 2151 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 2151 A C 2.094 179.576 177.584 -0.170 0.000 1.159 2151 A CA 0.947 52.883 52.037 -0.168 0.000 0.656 2151 A CB -0.475 18.350 19.000 -0.291 0.000 0.800 2151 A HN 0.135 nan 8.150 nan 0.000 0.453 2152 I N -1.114 119.312 120.570 -0.240 0.000 2.235 2152 I HA -0.174 3.996 4.170 -0.000 0.000 0.241 2152 I C 2.448 178.506 176.117 -0.098 0.000 1.085 2152 I CA 1.347 62.515 61.300 -0.220 0.000 1.378 2152 I CB -0.290 37.529 38.000 -0.301 0.000 1.076 2152 I HN 0.290 nan 8.210 nan 0.000 0.415 2153 K N 0.930 121.300 120.400 -0.051 0.000 2.034 2153 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 2153 K C 2.216 178.817 176.600 0.002 0.000 1.051 2153 K CA 1.919 58.208 56.287 0.004 0.000 0.931 2153 K CB -0.262 32.225 32.500 -0.021 0.000 0.715 2153 K HN 0.079 nan 8.250 nan 0.000 0.446 2154 L N 0.754 121.972 121.223 -0.008 0.000 2.012 2154 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 2154 L C 2.193 179.093 176.870 0.050 0.000 1.073 2154 L CA 2.234 57.094 54.840 0.033 0.000 0.748 2154 L CB -0.829 41.276 42.059 0.077 0.000 0.891 2154 L HN 0.261 nan 8.230 nan 0.000 0.431 2155 A N -1.999 120.839 122.820 0.031 0.000 1.898 2155 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 2155 A C 2.517 180.118 177.584 0.028 0.000 1.181 2155 A CA 1.765 53.821 52.037 0.031 0.000 0.620 2155 A CB -0.999 18.003 19.000 0.004 0.000 0.819 2155 A HN 0.513 nan 8.150 nan 0.000 0.442 2156 S N -0.363 115.357 115.700 0.033 0.000 2.368 2156 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 2156 S C 1.658 176.298 174.600 0.066 0.000 1.029 2156 S CA 1.532 59.778 58.200 0.077 0.000 0.988 2156 S CB -0.504 62.813 63.200 0.195 0.000 0.838 2156 S HN 0.527 nan 8.310 nan 0.000 0.462 2157 D N 1.508 121.945 120.400 0.061 0.000 2.133 2157 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 2157 D C 2.046 178.388 176.300 0.070 0.000 0.997 2157 D CA 1.465 55.502 54.000 0.062 0.000 0.840 2157 D CB -0.502 40.317 40.800 0.031 0.000 0.947 2157 D HN 0.504 nan 8.370 nan 0.000 0.452 2158 A N 0.111 122.968 122.820 0.061 0.000 2.067 2158 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 2158 A C 2.077 179.680 177.584 0.032 0.000 1.156 2158 A CA 0.429 52.502 52.037 0.058 0.000 0.683 2158 A CB -0.178 18.858 19.000 0.060 0.000 0.808 2158 A HN 0.126 nan 8.150 nan 0.000 0.455 2159 I N -0.354 120.223 120.570 0.012 0.000 2.480 2159 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 2159 I C 2.462 178.526 176.117 -0.089 0.000 1.124 2159 I CA 0.982 62.265 61.300 -0.029 0.000 1.444 2159 I CB -1.355 36.628 38.000 -0.029 0.000 1.098 2159 I HN 0.464 nan 8.210 nan 0.000 0.428 2160 Q N 0.975 120.733 119.800 -0.070 0.000 2.002 2160 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 2160 Q C 2.451 178.386 176.000 -0.109 0.000 0.988 2160 Q CA 2.099 57.801 55.803 -0.168 0.000 0.843 2160 Q CB -0.285 28.505 28.738 0.087 0.000 0.908 2160 Q HN 0.506 nan 8.270 nan 0.000 0.420 2161 A N 0.992 123.864 122.820 0.086 0.000 1.985 2161 A HA -0.268 4.052 4.320 -0.000 0.000 0.223 2161 A C 2.189 179.811 177.584 0.063 0.000 1.189 2161 A CA 2.122 54.239 52.037 0.135 0.000 0.658 2161 A CB -1.395 17.669 19.000 0.107 0.000 0.820 2161 A HN 0.553 nan 8.150 nan 0.000 0.464 2162 G N -0.522 108.268 108.800 -0.017 0.000 2.404 2162 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 2162 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 2162 G C 1.518 176.362 174.900 -0.093 0.000 1.189 2162 G CA 0.930 46.008 45.100 -0.037 0.000 0.789 2162 G HN 0.455 nan 8.290 nan 0.000 0.533 2163 I N -0.232 120.190 120.570 -0.247 0.000 2.091 2163 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 2163 I C 2.707 178.664 176.117 -0.266 0.000 1.046 2163 I CA 1.850 62.908 61.300 -0.405 0.000 1.306 2163 I CB -0.254 37.240 38.000 -0.842 0.000 1.018 2163 I HN 0.385 nan 8.210 nan 0.000 0.404 2164 W N 0.477 121.783 121.300 0.011 0.000 2.381 2164 W HA -0.131 4.529 4.660 -0.000 0.000 0.321 2164 W C 2.238 178.763 176.519 0.010 0.000 1.196 2164 W CA 0.910 58.260 57.345 0.009 0.000 1.304 2164 W CB -0.800 28.665 29.460 0.008 0.000 1.166 2164 W HN 0.044 nan 8.180 nan 0.000 0.473 2165 N N -0.060 118.794 118.700 0.257 0.000 2.515 2165 N HA -0.048 4.691 4.740 -0.000 0.000 0.191 2165 N C -0.663 174.899 175.510 0.087 0.000 1.182 2165 N CA 0.282 53.421 53.050 0.149 0.000 0.879 2165 N CB -0.048 38.517 38.487 0.130 0.000 0.984 2165 N HN 0.013 nan 8.380 nan 0.000 0.453 2166 D N -0.437 120.003 120.400 0.066 0.000 2.787 2166 D HA 0.211 4.851 4.640 -0.000 0.000 0.246 2166 D C 0.285 176.601 176.300 0.026 0.000 1.150 2166 D CA -0.596 53.424 54.000 0.033 0.000 0.864 2166 D CB 1.563 42.370 40.800 0.012 0.000 1.481 2166 D HN -0.155 nan 8.370 nan 0.000 0.509 2167 L N 2.454 123.691 121.223 0.024 0.000 2.554 2167 L HA 0.269 4.609 4.340 -0.000 0.000 0.226 2167 L C 2.074 178.948 176.870 0.008 0.000 1.137 2167 L CA 0.538 55.390 54.840 0.021 0.000 0.863 2167 L CB 0.177 42.249 42.059 0.023 0.000 0.985 2167 L HN 0.564 nan 8.230 nan 0.000 0.451 2168 G N -1.143 107.657 108.800 0.001 0.000 2.683 2168 G HA2 0.036 3.996 3.960 -0.000 0.000 0.213 2168 G HA3 0.036 3.996 3.960 -0.000 0.000 0.213 2168 G C 0.573 175.464 174.900 -0.015 0.000 1.142 2168 G CA 0.070 45.167 45.100 -0.005 0.000 0.793 2168 G HN 0.257 nan 8.290 nan 0.000 0.534 2169 S N -1.366 114.318 115.700 -0.027 0.000 2.638 2169 S HA 0.861 5.331 4.470 -0.000 0.000 0.302 2169 S C 0.120 174.672 174.600 -0.080 0.000 1.096 2169 S CA -0.014 58.155 58.200 -0.052 0.000 0.953 2169 S CB 2.216 65.378 63.200 -0.064 0.000 1.107 2169 S HN 0.776 nan 8.310 nan 0.000 0.503 2170 G N -0.285 108.447 108.800 -0.114 0.000 2.325 2170 G HA2 0.502 4.462 3.960 -0.000 0.000 0.295 2170 G HA3 0.502 4.462 3.960 -0.000 0.000 0.295 2170 G C -0.350 174.458 174.900 -0.154 0.000 1.274 2170 G CA 0.187 45.193 45.100 -0.157 0.000 0.857 2170 G HN 1.092 nan 8.290 nan 0.000 0.499 2171 S N -0.839 114.772 115.700 -0.149 0.000 4.116 2171 S HA -0.265 4.205 4.470 -0.000 0.000 0.623 2171 S C 0.851 175.369 174.600 -0.137 0.000 1.933 2171 S CA 1.701 59.836 58.200 -0.109 0.000 4.224 2171 S CB -1.532 61.633 63.200 -0.058 0.000 0.208 2171 S HN 1.118 nan 8.310 nan 0.000 0.527 2172 N N 0.203 118.848 118.700 -0.092 0.000 2.538 2172 N HA 0.620 5.360 4.740 -0.000 0.000 0.292 2172 N C -1.222 174.242 175.510 -0.076 0.000 1.262 2172 N CA -0.522 52.481 53.050 -0.079 0.000 0.976 2172 N CB 0.683 39.142 38.487 -0.048 0.000 1.161 2172 N HN 0.321 nan 8.380 nan 0.000 0.598 2173 V N 1.144 121.033 119.914 -0.042 0.000 2.380 2173 V HA 0.229 4.349 4.120 -0.000 0.000 0.286 2173 V C -1.106 175.006 176.094 0.030 0.000 1.015 2173 V CA -0.781 61.517 62.300 -0.004 0.000 0.834 2173 V CB 1.093 32.934 31.823 0.031 0.000 1.009 2173 V HN 0.571 nan 8.190 nan 0.000 0.428 2174 D N 3.334 123.736 120.400 0.004 0.000 2.302 2174 D HA 0.591 5.230 4.640 -0.000 0.000 0.248 2174 D C -0.182 176.100 176.300 -0.030 0.000 1.094 2174 D CA 0.111 54.102 54.000 -0.015 0.000 0.897 2174 D CB 2.302 43.122 40.800 0.033 0.000 1.200 2174 D HN 0.278 nan 8.370 nan 0.000 0.429 2175 V N 0.600 120.451 119.914 -0.105 0.000 3.078 2175 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 2175 V C -0.596 175.402 176.094 -0.160 0.000 1.138 2175 V CA -0.832 61.369 62.300 -0.166 0.000 1.007 2175 V CB 2.576 34.178 31.823 -0.367 0.000 1.045 2175 V HN 0.747 nan 8.190 nan 0.000 0.432 2176 C N 2.972 122.169 119.300 -0.172 0.000 2.516 2176 C HA 0.772 5.232 4.460 -0.000 0.000 0.338 2176 C C -0.874 173.984 174.990 -0.220 0.000 1.132 2176 C CA -0.182 58.676 59.018 -0.267 0.000 1.310 2176 C CB 0.626 28.089 27.740 -0.461 0.000 1.898 2176 C HN 0.723 nan 8.230 nan 0.000 0.452 2177 V N 7.878 127.671 119.914 -0.201 0.000 2.357 2177 V HA 0.460 4.579 4.120 -0.000 0.000 0.284 2177 V C -0.003 176.072 176.094 -0.033 0.000 1.018 2177 V CA -0.148 62.104 62.300 -0.080 0.000 0.841 2177 V CB 1.348 33.118 31.823 -0.087 0.000 0.991 2177 V HN 0.902 nan 8.190 nan 0.000 0.437 2178 M N 4.202 123.825 119.600 0.038 0.000 2.208 2178 M HA 0.427 4.907 4.480 -0.000 0.000 0.352 2178 M C -0.035 176.294 176.300 0.049 0.000 1.137 2178 M CA -0.007 55.313 55.300 0.033 0.000 1.091 2178 M CB 0.915 33.536 32.600 0.035 0.000 1.309 2178 M HN 0.603 nan 8.290 nan 0.000 0.408 2179 E N 1.658 121.896 120.200 0.064 0.000 2.349 2179 E HA 0.273 4.623 4.350 -0.000 0.000 0.265 2179 E C 0.605 177.188 176.600 -0.029 0.000 1.064 2179 E CA -0.215 56.204 56.400 0.033 0.000 0.886 2179 E CB 1.302 31.060 29.700 0.097 0.000 1.036 2179 E HN 0.671 nan 8.360 nan 0.000 0.413 2180 I N 2.393 122.912 120.570 -0.085 0.000 2.252 2180 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 2180 I C 1.885 177.982 176.117 -0.032 0.000 1.102 2180 I CA 1.269 62.523 61.300 -0.077 0.000 1.385 2180 I CB -0.321 37.613 38.000 -0.110 0.000 1.064 2180 I HN 0.744 nan 8.210 nan 0.000 0.414 2181 G N 1.175 109.964 108.800 -0.019 0.000 2.424 2181 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 2181 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 2181 G C 1.034 175.941 174.900 0.012 0.000 1.202 2181 G CA 0.196 45.296 45.100 -0.001 0.000 0.793 2181 G HN 0.258 nan 8.290 nan 0.000 0.534 2182 K N 0.584 120.995 120.400 0.019 0.000 2.318 2182 K HA 0.259 4.579 4.320 -0.000 0.000 0.243 2182 K C -0.578 176.044 176.600 0.037 0.000 1.047 2182 K CA -0.750 55.554 56.287 0.028 0.000 0.937 2182 K CB 0.329 32.847 32.500 0.031 0.000 1.225 2182 K HN -0.002 nan 8.250 nan 0.000 0.506 2183 D N 0.043 120.469 120.400 0.043 0.000 2.369 2183 D HA 0.158 4.798 4.640 -0.000 0.000 0.241 2183 D C -0.382 175.953 176.300 0.058 0.000 1.271 2183 D CA 0.029 54.065 54.000 0.060 0.000 0.942 2183 D CB 0.512 41.350 40.800 0.063 0.000 1.129 2183 D HN 0.535 nan 8.370 nan 0.000 0.476 2184 A N 0.493 123.365 122.820 0.086 0.000 2.363 2184 A HA 0.383 4.703 4.320 -0.000 0.000 0.270 2184 A C -0.044 177.533 177.584 -0.013 0.000 1.121 2184 A CA -0.477 51.582 52.037 0.037 0.000 0.800 2184 A CB 0.117 19.188 19.000 0.118 0.000 1.052 2184 A HN 0.511 nan 8.150 nan 0.000 0.493 2185 E N 1.482 121.632 120.200 -0.084 0.000 2.158 2185 E HA 0.446 4.796 4.350 -0.000 0.000 0.271 2185 E C -1.625 174.868 176.600 -0.178 0.000 0.911 2185 E CA -0.590 55.757 56.400 -0.088 0.000 0.767 2185 E CB 1.402 31.068 29.700 -0.058 0.000 1.120 2185 E HN 0.546 nan 8.360 nan 0.000 0.405 2186 Y N 4.537 124.653 120.300 -0.307 0.000 2.402 2186 Y HA 0.330 4.880 4.550 -0.000 0.000 0.332 2186 Y C -1.452 174.341 175.900 -0.179 0.000 0.960 2186 Y CA -1.397 56.471 58.100 -0.386 0.000 1.228 2186 Y CB 0.721 38.891 38.460 -0.482 0.000 1.120 2186 Y HN 0.578 nan 8.280 nan 0.000 0.491 2187 L N 7.465 128.451 121.223 -0.396 0.000 2.315 2187 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 2187 L C 0.123 176.712 176.870 -0.469 0.000 1.088 2187 L CA -0.678 53.963 54.840 -0.332 0.000 0.899 2187 L CB 0.349 42.319 42.059 -0.149 0.000 1.277 2187 L HN 0.509 nan 8.230 nan 0.000 0.431 2188 R N 3.108 123.207 120.500 -0.669 0.000 2.491 2188 R HA 0.096 4.436 4.340 -0.000 0.000 0.283 2188 R C 0.323 176.501 176.300 -0.202 0.000 1.072 2188 R CA 0.044 55.831 56.100 -0.522 0.000 1.048 2188 R CB 0.178 30.220 30.300 -0.431 0.000 0.983 2188 R HN 0.555 nan 8.270 nan 0.000 0.450 2189 N N 3.299 121.930 118.700 -0.115 0.000 2.705 2189 N HA -0.289 4.451 4.740 -0.000 0.000 0.255 2189 N C -0.254 175.240 175.510 -0.027 0.000 1.008 2189 N CA 1.161 54.179 53.050 -0.054 0.000 0.742 2189 N CB -1.504 36.951 38.487 -0.053 0.000 0.906 2189 N HN 0.731 nan 8.380 nan 0.000 0.541 2190 Y N -0.199 120.022 120.300 -0.131 0.000 2.384 2190 Y HA 0.087 4.637 4.550 -0.000 0.000 0.289 2190 Y C 0.634 176.489 175.900 -0.076 0.000 1.152 2190 Y CA 1.254 59.288 58.100 -0.110 0.000 1.258 2190 Y CB 0.318 38.709 38.460 -0.116 0.000 0.979 2190 Y HN 0.438 nan 8.280 nan 0.000 0.549 2191 L N 0.109 121.254 121.223 -0.131 0.000 2.445 2191 L HA 0.349 4.689 4.340 -0.000 0.000 0.262 2191 L C -0.662 176.154 176.870 -0.090 0.000 0.974 2191 L CA -0.384 54.349 54.840 -0.178 0.000 0.822 2191 L CB 2.288 44.263 42.059 -0.139 0.000 1.339 2191 L HN 0.098 nan 8.230 nan 0.000 0.409 2192 T N -1.471 113.036 114.554 -0.077 0.000 3.585 2192 T HA 0.346 4.696 4.350 -0.000 0.000 0.252 2192 T C -2.329 172.367 174.700 -0.006 0.000 1.382 2192 T CA -1.096 60.979 62.100 -0.042 0.000 1.584 2192 T CB 0.530 69.373 68.868 -0.042 0.000 0.892 2192 T HN 0.300 nan 8.240 nan 0.000 0.671 2193 P HA 0.129 nan 4.420 nan 0.000 0.227 2193 P C 0.227 177.619 177.300 0.153 0.000 1.161 2193 P CA 0.400 63.573 63.100 0.123 0.000 0.788 2193 P CB 0.101 31.944 31.700 0.237 0.000 0.822 2194 N N 0.292 119.040 118.700 0.081 0.000 3.228 2194 N HA 0.142 4.882 4.740 -0.000 0.000 0.289 2194 N C -0.847 174.692 175.510 0.048 0.000 1.419 2194 N CA -0.212 52.890 53.050 0.086 0.000 1.088 2194 N CB 0.207 38.715 38.487 0.035 0.000 1.357 2194 N HN -0.072 nan 8.380 nan 0.000 0.504 2195 V N -0.332 119.610 119.914 0.047 0.000 2.432 2195 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 2195 V C 0.992 177.104 176.094 0.030 0.000 1.043 2195 V CA -1.084 61.232 62.300 0.028 0.000 0.925 2195 V CB 1.611 33.445 31.823 0.018 0.000 0.985 2195 V HN 0.225 nan 8.190 nan 0.000 0.466 2196 R N 4.130 124.644 120.500 0.024 0.000 2.343 2196 R HA 0.107 4.447 4.340 -0.000 0.000 0.326 2196 R C 0.664 176.977 176.300 0.020 0.000 1.055 2196 R CA -0.082 56.032 56.100 0.024 0.000 0.961 2196 R CB 0.402 30.713 30.300 0.020 0.000 0.978 2196 R HN 1.058 nan 8.270 nan 0.000 0.443 2197 E N 2.901 123.114 120.200 0.021 0.000 2.508 2197 E HA -0.135 4.215 4.350 -0.000 0.000 0.266 2197 E C -0.597 176.014 176.600 0.018 0.000 1.010 2197 E CA 0.044 56.454 56.400 0.017 0.000 0.955 2197 E CB 0.582 30.291 29.700 0.016 0.000 0.946 2197 E HN 0.462 nan 8.360 nan 0.000 0.454 2198 E N 2.233 122.442 120.200 0.015 0.000 2.465 2198 E HA -0.058 4.292 4.350 -0.000 0.000 0.260 2198 E C -0.229 176.386 176.600 0.025 0.000 0.980 2198 E CA 0.066 56.476 56.400 0.017 0.000 0.927 2198 E CB 0.618 30.323 29.700 0.009 0.000 0.934 2198 E HN 0.325 nan 8.360 nan 0.000 0.459 2199 K N 2.603 123.027 120.400 0.040 0.000 2.274 2199 K HA -0.174 4.146 4.320 -0.000 0.000 0.255 2199 K C 0.951 177.582 176.600 0.051 0.000 1.005 2199 K CA 0.286 56.614 56.287 0.067 0.000 0.864 2199 K CB 0.256 32.831 32.500 0.125 0.000 1.013 2199 K HN 0.466 nan 8.250 nan 0.000 0.519 2200 Q N 0.468 120.309 119.800 0.068 0.000 2.424 2200 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 2200 Q C -0.259 175.732 176.000 -0.016 0.000 0.933 2200 Q CA 1.234 57.055 55.803 0.030 0.000 0.929 2200 Q CB 0.453 29.216 28.738 0.041 0.000 1.037 2200 Q HN 0.322 nan 8.270 nan 0.000 0.511 2201 K N -1.780 118.600 120.400 -0.033 0.000 2.318 2201 K HA 0.541 4.861 4.320 -0.000 0.000 0.265 2201 K C -1.629 174.819 176.600 -0.253 0.000 1.055 2201 K CA -0.789 55.354 56.287 -0.239 0.000 0.896 2201 K CB 2.198 34.374 32.500 -0.540 0.000 1.479 2201 K HN -0.109 nan 8.250 nan 0.000 0.449 2202 S N 0.249 115.696 115.700 -0.422 0.000 2.571 2202 S HA 0.438 4.908 4.470 -0.000 0.000 0.284 2202 S C -1.370 172.966 174.600 -0.440 0.000 1.128 2202 S CA -0.498 57.542 58.200 -0.266 0.000 0.970 2202 S CB 0.472 63.590 63.200 -0.137 0.000 1.039 2202 S HN 0.548 nan 8.310 nan 0.000 0.485 2203 Y N 2.713 122.888 120.300 -0.207 0.000 2.801 2203 Y HA 0.372 4.922 4.550 -0.000 0.000 0.318 2203 Y C 0.799 176.320 175.900 -0.631 0.000 1.073 2203 Y CA -0.540 57.329 58.100 -0.385 0.000 1.360 2203 Y CB 0.290 38.547 38.460 -0.338 0.000 1.220 2203 Y HN 0.495 nan 8.280 nan 0.000 0.536 2204 K N 1.420 121.645 120.400 -0.292 0.000 2.383 2204 K HA 0.165 4.485 4.320 -0.000 0.000 0.286 2204 K C -0.918 175.534 176.600 -0.247 0.000 1.051 2204 K CA -0.080 56.065 56.287 -0.238 0.000 0.974 2204 K CB 0.190 32.630 32.500 -0.101 0.000 0.968 2204 K HN 0.144 nan 8.250 nan 0.000 0.475 2205 F N 5.977 125.953 119.950 0.045 0.000 2.412 2205 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 2205 F C -1.163 174.650 175.800 0.020 0.000 1.102 2205 F CA -1.967 56.054 58.000 0.034 0.000 1.196 2205 F CB 0.470 39.493 39.000 0.038 0.000 1.144 2205 F HN 0.489 nan 8.300 nan 0.000 0.541 2206 P HA -0.006 nan 4.420 nan 0.000 0.261 2206 P C -0.511 176.855 177.300 0.109 0.000 1.183 2206 P CA 0.012 63.183 63.100 0.118 0.000 0.761 2206 P CB 0.404 32.160 31.700 0.095 0.000 0.785 2207 R N 2.091 122.637 120.500 0.077 0.000 2.537 2207 R HA 0.245 4.585 4.340 -0.000 0.000 0.281 2207 R C 1.418 177.744 176.300 0.043 0.000 0.988 2207 R CA 1.129 57.266 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 0.882 nan 8.270 nan 0.000 0.409 2208 G N 1.779 110.598 108.800 0.032 0.000 2.163 2208 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.213 2208 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.213 2208 G C 0.841 175.739 174.900 -0.002 0.000 0.991 2208 G CA 0.251 45.358 45.100 0.013 0.000 0.653 2208 G HN 0.609 nan 8.290 nan 0.000 0.518 2209 T N 1.038 115.588 114.554 -0.008 0.000 2.821 2209 T HA 0.073 4.423 4.350 -0.000 0.000 0.267 2209 T C 1.367 176.014 174.700 -0.088 0.000 1.046 2209 T CA 1.791 63.858 62.100 -0.055 0.000 1.139 2209 T CB -0.049 68.752 68.868 -0.112 0.000 0.871 2209 T HN 0.491 nan 8.240 nan 0.000 0.454 2210 T N 2.525 117.032 114.554 -0.079 0.000 2.771 2210 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 2210 T C -0.005 174.667 174.700 -0.047 0.000 0.954 2210 T CA -0.717 61.334 62.100 -0.081 0.000 1.045 2210 T CB 1.249 70.073 68.868 -0.073 0.000 0.917 2210 T HN 0.256 nan 8.240 nan 0.000 0.484 2211 A N 3.674 126.467 122.820 -0.045 0.000 2.451 2211 A HA 0.520 4.840 4.320 -0.000 0.000 0.266 2211 A C 0.082 177.653 177.584 -0.022 0.000 1.119 2211 A CA -0.425 51.594 52.037 -0.029 0.000 0.786 2211 A CB -0.025 18.958 19.000 -0.028 0.000 1.061 2211 A HN 0.694 nan 8.150 nan 0.000 0.503 2212 V N 4.856 124.761 119.914 -0.015 0.000 2.483 2212 V HA 0.249 4.369 4.120 -0.000 0.000 0.295 2212 V C 1.042 177.131 176.094 -0.008 0.000 1.035 2212 V CA -0.326 61.968 62.300 -0.010 0.000 0.896 2212 V CB 1.437 33.256 31.823 -0.006 0.000 0.986 2212 V HN 0.953 nan 8.190 nan 0.000 0.447 2213 L N 2.511 123.730 121.223 -0.007 0.000 2.116 2213 L HA 0.296 4.636 4.340 -0.000 0.000 0.200 2213 L C 1.057 177.925 176.870 -0.003 0.000 1.084 2213 L CA 0.872 55.709 54.840 -0.005 0.000 0.766 2213 L CB 0.069 42.125 42.059 -0.005 0.000 0.930 2213 L HN 0.541 nan 8.230 nan 0.000 0.453 2214 K N 0.264 120.663 120.400 -0.002 0.000 2.375 2214 K HA 0.374 4.694 4.320 -0.000 0.000 0.249 2214 K C -1.262 175.338 176.600 0.000 0.000 0.942 2214 K CA -0.505 55.782 56.287 -0.001 0.000 0.806 2214 K CB 2.513 35.012 32.500 -0.001 0.000 1.227 2214 K HN -0.030 nan 8.250 nan 0.000 0.430 2215 E N 1.569 121.769 120.200 0.001 0.000 2.340 2215 E HA 0.475 4.825 4.350 -0.000 0.000 0.273 2215 E C -1.804 174.798 176.600 0.003 0.000 0.891 2215 E CA -0.650 55.752 56.400 0.002 0.000 0.757 2215 E CB 1.848 31.550 29.700 0.003 0.000 1.231 2215 E HN 0.759 nan 8.360 nan 0.000 0.439 2216 S N 2.679 118.381 115.700 0.003 0.000 2.636 2216 S HA 0.515 4.985 4.470 -0.000 0.000 0.266 2216 S C -1.106 173.496 174.600 0.004 0.000 1.147 2216 S CA -0.922 57.280 58.200 0.003 0.000 0.815 2216 S CB 0.559 63.761 63.200 0.003 0.000 1.119 2216 S HN 0.459 nan 8.310 nan 0.000 0.470 2217 I N 2.156 122.729 120.570 0.004 0.000 2.389 2217 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 2217 I C -0.182 175.938 176.117 0.005 0.000 0.999 2217 I CA -1.089 60.214 61.300 0.005 0.000 1.129 2217 I CB 1.902 39.905 38.000 0.005 0.000 1.288 2217 I HN 0.724 nan 8.210 nan 0.000 0.444 2218 V N 2.853 122.770 119.914 0.005 0.000 2.863 2218 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 2218 V C -0.183 175.914 176.094 0.005 0.000 1.061 2218 V CA -0.710 61.593 62.300 0.005 0.000 1.024 2218 V CB 1.480 33.306 31.823 0.005 0.000 1.049 2218 V HN 0.714 nan 8.190 nan 0.000 0.471 2219 N N 0.567 119.270 118.700 0.004 0.000 2.421 2219 N HA 0.582 5.322 4.740 -0.000 0.000 0.285 2219 N C 0.410 175.922 175.510 0.004 0.000 1.027 2219 N CA -0.642 52.411 53.050 0.004 0.000 0.918 2219 N CB 1.487 39.976 38.487 0.004 0.000 1.152 2219 N HN 0.682 nan 8.380 nan 0.000 0.485 2220 I N 0.524 121.097 120.570 0.005 0.000 2.499 2220 I HA 0.189 4.359 4.170 -0.000 0.000 0.243 2220 I C 0.640 176.760 176.117 0.005 0.000 1.085 2220 I CA -0.076 61.227 61.300 0.005 0.000 1.422 2220 I CB -1.002 37.002 38.000 0.006 0.000 1.165 2220 I HN 0.416 nan 8.210 nan 0.000 0.440 2221 C N 1.790 121.092 119.300 0.004 0.000 2.397 2221 C HA 0.639 5.099 4.460 -0.000 0.000 0.343 2221 C C 0.293 175.286 174.990 0.004 0.000 1.188 2221 C CA -1.256 57.764 59.018 0.004 0.000 1.992 2221 C CB 0.949 28.692 27.740 0.004 0.000 2.358 2221 C HN 0.529 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