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 1rxs_1_a DATA FIRST_RESID 2004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNXXX XXXXXSHAVK IVVEAARRLL 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 2004 S HA 0.000 nan 4.470 nan 0.000 0.327 2004 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2004 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 2004 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 2005 D N 1.525 121.922 120.400 -0.005 0.000 2.333 2005 D HA 0.150 4.790 4.640 -0.001 0.000 0.208 2005 D C 0.981 177.295 176.300 0.024 0.000 0.984 2005 D CA 1.358 55.364 54.000 0.010 0.000 0.873 2005 D CB 0.527 41.335 40.800 0.013 0.000 0.935 2005 D HN 0.600 nan 8.370 nan 0.000 0.521 2006 V N -2.447 117.476 119.914 0.015 0.000 2.960 2006 V HA 0.385 4.505 4.120 -0.001 0.000 0.315 2006 V C 0.776 176.884 176.094 0.023 0.000 1.087 2006 V CA -1.033 61.292 62.300 0.042 0.000 0.982 2006 V CB 1.718 33.562 31.823 0.036 0.000 1.039 2006 V HN -0.126 nan 8.190 nan 0.000 0.437 2007 F N 0.726 120.627 119.950 -0.083 0.000 2.325 2007 F HA 0.067 4.593 4.527 -0.001 0.000 0.299 2007 F C 1.801 177.381 175.800 -0.367 0.000 1.090 2007 F CA 2.172 60.043 58.000 -0.215 0.000 1.392 2007 F CB 0.179 39.034 39.000 -0.242 0.000 1.053 2007 F HN 0.835 nan 8.300 nan 0.000 0.521 2008 H N -1.561 117.424 119.070 -0.143 0.000 2.501 2008 H HA 0.246 4.801 4.556 -0.001 0.000 0.281 2008 H C 1.857 177.091 175.328 -0.157 0.000 0.988 2008 H CA 0.720 56.655 56.048 -0.189 0.000 1.232 2008 H CB -0.072 29.617 29.762 -0.122 0.000 1.455 2008 H HN 0.073 nan 8.280 nan 0.000 0.501 2009 L N 0.079 121.275 121.223 -0.045 0.000 2.478 2009 L HA 0.154 4.493 4.340 -0.001 0.000 0.223 2009 L C 0.995 177.944 176.870 0.132 0.000 1.140 2009 L CA 0.573 55.429 54.840 0.025 0.000 0.842 2009 L CB -0.272 41.764 42.059 -0.038 0.000 0.953 2009 L HN 0.503 nan 8.230 nan 0.000 0.452 2010 G N 1.478 110.270 108.800 -0.013 0.000 2.338 2010 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.296 2010 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.296 2010 G C -0.182 174.754 174.900 0.060 0.000 1.040 2010 G CA 0.188 45.279 45.100 -0.014 0.000 1.004 2010 G HN 0.269 nan 8.290 nan 0.000 0.509 2011 L N -0.322 120.916 121.223 0.025 0.000 2.323 2011 L HA 0.852 5.191 4.340 -0.001 0.000 0.265 2011 L C 0.708 177.583 176.870 0.009 0.000 1.012 2011 L CA -0.653 54.201 54.840 0.023 0.000 0.820 2011 L CB 2.429 44.505 42.059 0.029 0.000 1.334 2011 L HN 0.350 nan 8.230 nan 0.000 0.427 2012 T N -3.542 111.015 114.554 0.007 0.000 2.932 2012 T HA 0.328 4.678 4.350 -0.001 0.000 0.289 2012 T C 0.737 175.440 174.700 0.006 0.000 1.039 2012 T CA -0.891 61.212 62.100 0.004 0.000 1.024 2012 T CB 2.147 71.015 68.868 0.000 0.000 1.090 2012 T HN 0.476 nan 8.240 nan 0.000 0.496 2013 K N 0.787 121.191 120.400 0.007 0.000 2.107 2013 K HA -0.236 4.084 4.320 -0.001 0.000 0.211 2013 K C 1.939 178.540 176.600 0.001 0.000 1.049 2013 K CA 1.698 57.988 56.287 0.006 0.000 0.927 2013 K CB -0.422 32.082 32.500 0.006 0.000 0.714 2013 K HN 0.706 nan 8.250 nan 0.000 0.452 2014 N N 0.889 119.589 118.700 -0.000 0.000 2.188 2014 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 2014 N C 1.071 176.578 175.510 -0.006 0.000 1.018 2014 N CA 1.030 54.078 53.050 -0.004 0.000 0.858 2014 N CB 0.021 38.505 38.487 -0.005 0.000 0.989 2014 N HN 0.171 nan 8.380 nan 0.000 0.426 2015 D N 0.782 121.178 120.400 -0.006 0.000 2.182 2015 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 2015 D C 1.826 178.122 176.300 -0.007 0.000 0.986 2015 D CA 0.619 54.613 54.000 -0.010 0.000 0.847 2015 D CB -0.036 40.758 40.800 -0.009 0.000 0.942 2015 D HN 0.256 nan 8.370 nan 0.000 0.467 2016 L N 0.048 121.269 121.223 -0.003 0.000 2.313 2016 L HA 0.002 4.342 4.340 -0.001 0.000 0.214 2016 L C 0.861 177.728 176.870 -0.006 0.000 1.119 2016 L CA 0.678 55.517 54.840 -0.003 0.000 0.809 2016 L CB -0.327 41.730 42.059 -0.004 0.000 0.933 2016 L HN 0.001 nan 8.230 nan 0.000 0.449 2017 Q N -0.449 119.347 119.800 -0.006 0.000 2.453 2017 Q HA -0.278 4.062 4.340 -0.001 0.000 0.294 2017 Q C 1.077 177.073 176.000 -0.008 0.000 1.295 2017 Q CA 0.357 56.156 55.803 -0.006 0.000 0.853 2017 Q CB -1.584 27.151 28.738 -0.005 0.000 1.193 2017 Q HN 0.643 nan 8.270 nan 0.000 0.461 2018 G N -2.280 106.514 108.800 -0.009 0.000 2.179 2018 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 2018 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 2018 G C 0.293 175.181 174.900 -0.019 0.000 0.977 2018 G CA 0.162 45.255 45.100 -0.012 0.000 0.641 2018 G HN 1.217 nan 8.290 nan 0.000 0.533 2019 A N 0.217 123.024 122.820 -0.022 0.000 2.561 2019 A HA 0.558 4.877 4.320 -0.001 0.000 0.234 2019 A C 1.483 179.034 177.584 -0.054 0.000 1.055 2019 A CA 1.999 54.016 52.037 -0.035 0.000 0.756 2019 A CB 0.192 19.174 19.000 -0.031 0.000 0.986 2019 A HN 1.748 nan 8.150 nan 0.000 0.505 2020 T N -0.127 114.382 114.554 -0.075 0.000 3.087 2020 T HA 0.389 4.738 4.350 -0.001 0.000 0.283 2020 T C 0.027 174.623 174.700 -0.173 0.000 0.956 2020 T CA 0.069 62.106 62.100 -0.105 0.000 0.894 2020 T CB -0.500 68.326 68.868 -0.071 0.000 1.160 2020 T HN 0.582 nan 8.240 nan 0.000 0.532 2021 L N 1.851 122.979 121.223 -0.159 0.000 2.362 2021 L HA 0.883 5.223 4.340 -0.001 0.000 0.275 2021 L C -1.289 175.466 176.870 -0.191 0.000 0.998 2021 L CA -0.979 53.743 54.840 -0.197 0.000 0.820 2021 L CB 1.796 43.785 42.059 -0.116 0.000 1.270 2021 L HN 0.224 nan 8.230 nan 0.000 0.415 2022 A N 5.965 128.626 122.820 -0.265 0.000 2.330 2022 A HA 0.657 4.977 4.320 -0.001 0.000 0.313 2022 A C -0.815 176.748 177.584 -0.034 0.000 1.124 2022 A CA -0.538 51.418 52.037 -0.135 0.000 0.774 2022 A CB 0.859 19.774 19.000 -0.142 0.000 1.198 2022 A HN 0.689 nan 8.150 nan 0.000 0.465 2023 I N 2.677 123.252 120.570 0.009 0.000 2.416 2023 I HA 0.291 4.460 4.170 -0.001 0.000 0.288 2023 I C 0.034 176.197 176.117 0.076 0.000 1.051 2023 I CA -0.309 61.014 61.300 0.038 0.000 1.375 2023 I CB 1.558 39.570 38.000 0.020 0.000 1.407 2023 I HN 0.461 nan 8.210 nan 0.000 0.516 2024 V N 5.986 125.961 119.914 0.103 0.000 2.250 2024 V HA 0.488 4.608 4.120 -0.001 0.000 0.268 2024 V C -2.429 173.714 176.094 0.083 0.000 1.043 2024 V CA -1.890 60.482 62.300 0.121 0.000 0.814 2024 V CB 0.225 32.155 31.823 0.179 0.000 1.072 2024 V HN 0.468 nan 8.190 nan 0.000 0.451 2025 P HA 0.308 nan 4.420 nan 0.000 0.275 2025 P C 0.899 178.225 177.300 0.043 0.000 1.266 2025 P CA 0.339 63.462 63.100 0.039 0.000 0.793 2025 P CB 1.622 33.333 31.700 0.019 0.000 1.074 2026 G N -0.848 107.966 108.800 0.024 0.000 2.510 2026 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.212 2026 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.212 2026 G C 0.177 175.076 174.900 -0.002 0.000 1.151 2026 G CA 0.361 45.470 45.100 0.016 0.000 0.817 2026 G HN 0.512 nan 8.290 nan 0.000 0.534 2027 D N 0.431 120.826 120.400 -0.009 0.000 2.280 2027 D HA 0.299 4.939 4.640 -0.001 0.000 0.243 2027 D C -1.257 175.035 176.300 -0.014 0.000 1.129 2027 D CA -2.502 51.484 54.000 -0.023 0.000 0.848 2027 D CB 2.164 42.946 40.800 -0.029 0.000 1.107 2027 D HN -0.067 nan 8.370 nan 0.000 0.471 2028 P HA -0.130 nan 4.420 nan 0.000 0.216 2028 P C 0.568 177.870 177.300 0.003 0.000 1.153 2028 P CA 1.003 64.109 63.100 0.011 0.000 0.858 2028 P CB 0.306 32.006 31.700 -0.001 0.000 0.789 2029 D N -0.734 119.656 120.400 -0.017 0.000 2.350 2029 D HA -0.137 4.503 4.640 -0.001 0.000 0.216 2029 D C 1.906 178.169 176.300 -0.062 0.000 0.968 2029 D CA 0.751 54.733 54.000 -0.030 0.000 0.894 2029 D CB -0.181 40.601 40.800 -0.030 0.000 0.909 2029 D HN 0.366 nan 8.370 nan 0.000 0.520 2030 R N 0.387 120.851 120.500 -0.060 0.000 2.334 2030 R HA 0.082 4.422 4.340 -0.001 0.000 0.216 2030 R C 1.586 177.814 176.300 -0.119 0.000 0.905 2030 R CA 0.162 56.214 56.100 -0.081 0.000 1.064 2030 R CB -0.050 30.218 30.300 -0.053 0.000 1.046 2030 R HN -0.149 nan 8.270 nan 0.000 0.508 2031 V N 1.832 121.675 119.914 -0.118 0.000 2.261 2031 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 2031 V C 2.416 178.241 176.094 -0.448 0.000 1.047 2031 V CA 2.386 64.589 62.300 -0.162 0.000 1.015 2031 V CB -0.601 31.212 31.823 -0.017 0.000 0.642 2031 V HN 0.599 nan 8.190 nan 0.000 0.446 2032 E N 0.234 120.013 120.200 -0.701 0.000 2.118 2032 E HA -0.306 4.044 4.350 -0.001 0.000 0.195 2032 E C 2.147 178.342 176.600 -0.675 0.000 0.992 2032 E CA 1.658 57.323 56.400 -1.225 0.000 0.804 2032 E CB -0.120 28.998 29.700 -0.971 0.000 0.741 2032 E HN 0.505 nan 8.360 nan 0.000 0.458 2033 K N 0.351 120.523 120.400 -0.379 0.000 2.057 2033 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 2033 K C 2.023 178.505 176.600 -0.197 0.000 1.049 2033 K CA 1.586 57.733 56.287 -0.233 0.000 0.931 2033 K CB -0.109 32.300 32.500 -0.150 0.000 0.714 2033 K HN 0.215 nan 8.250 nan 0.000 0.440 2034 I N 0.140 120.598 120.570 -0.187 0.000 2.163 2034 I HA -0.264 3.906 4.170 -0.001 0.000 0.240 2034 I C 2.279 178.320 176.117 -0.127 0.000 1.081 2034 I CA 1.123 62.350 61.300 -0.123 0.000 1.353 2034 I CB -0.410 37.539 38.000 -0.085 0.000 1.054 2034 I HN 0.163 nan 8.210 nan 0.000 0.407 2035 A N 0.929 123.635 122.820 -0.189 0.000 1.927 2035 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 2035 A C 2.449 179.970 177.584 -0.104 0.000 1.185 2035 A CA 2.192 54.153 52.037 -0.127 0.000 0.639 2035 A CB -0.936 17.962 19.000 -0.170 0.000 0.820 2035 A HN 0.479 nan 8.150 nan 0.000 0.451 2036 A N -0.793 121.919 122.820 -0.181 0.000 2.172 2036 A HA 0.142 4.462 4.320 -0.001 0.000 0.216 2036 A C 1.868 179.416 177.584 -0.060 0.000 1.154 2036 A CA 1.119 53.087 52.037 -0.115 0.000 0.701 2036 A CB -0.495 18.415 19.000 -0.150 0.000 0.789 2036 A HN 0.501 nan 8.150 nan 0.000 0.465 2037 L N -1.268 119.920 121.223 -0.059 0.000 2.554 2037 L HA 0.117 4.457 4.340 -0.001 0.000 0.226 2037 L C 1.061 177.921 176.870 -0.017 0.000 1.137 2037 L CA 0.004 54.824 54.840 -0.034 0.000 0.863 2037 L CB -0.368 41.671 42.059 -0.033 0.000 0.985 2037 L HN 0.426 nan 8.230 nan 0.000 0.451 2038 M N -1.634 117.960 119.600 -0.010 0.000 2.799 2038 M HA 0.316 4.796 4.480 -0.001 0.000 0.274 2038 M C -0.596 175.714 176.300 0.018 0.000 1.137 2038 M CA -0.779 54.524 55.300 0.005 0.000 0.897 2038 M CB 0.973 33.580 32.600 0.011 0.000 1.567 2038 M HN -0.174 nan 8.290 nan 0.000 0.536 2039 D N 0.992 121.406 120.400 0.023 0.000 2.229 2039 D HA 0.201 4.840 4.640 -0.001 0.000 0.249 2039 D C -0.493 175.835 176.300 0.046 0.000 1.027 2039 D CA -0.184 53.834 54.000 0.029 0.000 0.923 2039 D CB 0.878 41.690 40.800 0.020 0.000 1.174 2039 D HN 0.440 nan 8.370 nan 0.000 0.443 2040 K N -0.388 120.042 120.400 0.050 0.000 3.311 2040 K HA -0.134 4.185 4.320 -0.001 0.000 0.270 2040 K C -2.284 174.375 176.600 0.100 0.000 0.927 2040 K CA 0.141 56.464 56.287 0.061 0.000 0.706 2040 K CB -1.585 30.939 32.500 0.040 0.000 1.418 2040 K HN 0.389 nan 8.250 nan 0.000 0.459 2041 P HA 0.133 nan 4.420 nan 0.000 0.268 2041 P C -0.210 177.287 177.300 0.329 0.000 1.204 2041 P CA -0.012 63.266 63.100 0.297 0.000 0.768 2041 P CB 1.132 33.015 31.700 0.304 0.000 0.842 2042 V N 3.793 123.863 119.914 0.260 0.000 2.733 2042 V HA 0.247 4.367 4.120 -0.001 0.000 0.306 2042 V C 0.235 175.931 176.094 -0.665 0.000 1.084 2042 V CA -0.847 61.354 62.300 -0.164 0.000 0.905 2042 V CB 2.332 34.098 31.823 -0.096 0.000 1.010 2042 V HN 0.494 nan 8.190 nan 0.000 0.424 2043 K N 3.624 123.173 120.400 -1.417 0.000 2.322 2043 K HA 0.463 4.783 4.320 -0.001 0.000 0.283 2043 K C 0.134 176.337 176.600 -0.663 0.000 1.042 2043 K CA -0.259 55.057 56.287 -1.618 0.000 0.958 2043 K CB 0.920 32.535 32.500 -1.475 0.000 0.984 2043 K HN 0.640 nan 8.250 nan 0.000 0.473 2044 L N 2.358 123.320 121.223 -0.435 0.000 2.445 2044 L HA 0.326 4.666 4.340 -0.001 0.000 0.207 2044 L C 0.389 177.174 176.870 -0.142 0.000 1.053 2044 L CA 0.052 54.769 54.840 -0.204 0.000 0.841 2044 L CB 0.569 42.569 42.059 -0.098 0.000 1.074 2044 L HN 0.723 nan 8.230 nan 0.000 0.479 2045 A N -1.104 121.642 122.820 -0.124 0.000 2.601 2045 A HA 0.637 4.956 4.320 -0.001 0.000 0.291 2045 A C -1.203 176.318 177.584 -0.104 0.000 1.075 2045 A CA -0.288 51.694 52.037 -0.092 0.000 0.671 2045 A CB 1.761 20.788 19.000 0.044 0.000 1.277 2045 A HN -0.151 nan 8.150 nan 0.000 0.417 2046 S N 0.694 116.220 115.700 -0.291 0.000 2.706 2046 S HA 0.643 5.113 4.470 -0.001 0.000 0.270 2046 S C -1.792 172.511 174.600 -0.495 0.000 1.163 2046 S CA -0.472 57.594 58.200 -0.223 0.000 1.042 2046 S CB 0.323 63.442 63.200 -0.135 0.000 1.079 2046 S HN 0.760 nan 8.310 nan 0.000 0.474 2047 H N 3.188 122.328 119.070 0.117 0.000 2.947 2047 H HA 0.509 5.064 4.556 -0.001 0.000 0.354 2047 H C 0.541 175.950 175.328 0.136 0.000 1.085 2047 H CA -0.462 55.655 56.048 0.115 0.000 1.253 2047 H CB 1.602 31.439 29.762 0.124 0.000 1.757 2047 H HN 0.764 nan 8.280 nan 0.000 0.523 2048 R N 0.485 121.081 120.500 0.161 0.000 3.750 2048 R HA -0.244 4.095 4.340 -0.001 0.000 0.495 2048 R C 1.185 177.397 176.300 -0.146 0.000 0.241 2048 R CA 2.047 58.151 56.100 0.006 0.000 1.551 2048 R CB -0.694 29.619 30.300 0.021 0.000 0.956 2048 R HN 0.775 nan 8.270 nan 0.000 0.584 2049 E N 1.662 121.593 120.200 -0.449 0.000 2.476 2049 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 2049 E C -0.302 176.052 176.600 -0.410 0.000 1.064 2049 E CA 0.626 56.752 56.400 -0.455 0.000 0.866 2049 E CB 0.136 29.526 29.700 -0.517 0.000 0.952 2049 E HN 0.294 nan 8.360 nan 0.000 0.492 2050 F N 1.595 121.587 119.950 0.070 0.000 2.313 2050 F HA 0.328 4.855 4.527 -0.000 0.000 0.369 2050 F C 0.236 176.085 175.800 0.082 0.000 1.109 2050 F CA -0.611 57.439 58.000 0.083 0.000 1.132 2050 F CB 1.621 40.685 39.000 0.108 0.000 1.291 2050 F HN -0.334 nan 8.300 nan 0.000 0.496 2051 T N 2.122 116.815 114.554 0.232 0.000 2.794 2051 T HA 0.530 4.880 4.350 -0.001 0.000 0.280 2051 T C -0.184 174.664 174.700 0.247 0.000 0.987 2051 T CA -0.479 61.741 62.100 0.201 0.000 0.993 2051 T CB 1.137 70.114 68.868 0.182 0.000 0.939 2051 T HN 0.425 nan 8.240 nan 0.000 0.449 2052 T N 3.563 118.251 114.554 0.223 0.000 2.840 2052 T HA 0.469 4.819 4.350 -0.001 0.000 0.287 2052 T C -1.116 173.712 174.700 0.214 0.000 0.991 2052 T CA -0.608 61.620 62.100 0.214 0.000 0.964 2052 T CB 0.638 69.582 68.868 0.127 0.000 0.954 2052 T HN 0.440 nan 8.240 nan 0.000 0.438 2053 W N 1.863 123.177 121.300 0.024 0.000 2.719 2053 W HA 0.689 5.348 4.660 -0.001 0.000 0.352 2053 W C 0.294 176.818 176.519 0.009 0.000 1.085 2053 W CA -1.108 56.245 57.345 0.012 0.000 1.187 2053 W CB 1.210 30.675 29.460 0.008 0.000 1.417 2053 W HN 0.369 nan 8.180 nan 0.000 0.557 2054 R N 1.462 122.084 120.500 0.204 0.000 2.637 2054 R HA 0.852 5.191 4.340 -0.001 0.000 0.291 2054 R C -0.736 175.657 176.300 0.154 0.000 0.963 2054 R CA -0.379 55.797 56.100 0.126 0.000 0.901 2054 R CB 1.492 31.821 30.300 0.049 0.000 1.160 2054 R HN 0.642 nan 8.270 nan 0.000 0.457 2055 A N 2.559 125.445 122.820 0.110 0.000 2.507 2055 A HA 0.526 4.845 4.320 -0.001 0.000 0.284 2055 A C -1.507 176.107 177.584 0.049 0.000 1.281 2055 A CA -0.674 51.418 52.037 0.092 0.000 0.744 2055 A CB 1.745 20.801 19.000 0.092 0.000 1.332 2055 A HN 0.715 nan 8.150 nan 0.000 0.454 2056 E N -0.613 119.609 120.200 0.038 0.000 2.248 2056 E HA 0.575 4.925 4.350 -0.001 0.000 0.267 2056 E C -2.243 174.366 176.600 0.014 0.000 0.877 2056 E CA -0.572 55.840 56.400 0.021 0.000 0.759 2056 E CB 1.907 31.619 29.700 0.019 0.000 1.182 2056 E HN 0.444 nan 8.360 nan 0.000 0.418 2057 L N 4.331 125.558 121.223 0.006 0.000 2.404 2057 L HA 0.333 4.673 4.340 -0.001 0.000 0.272 2057 L C -1.205 175.664 176.870 -0.003 0.000 0.980 2057 L CA -0.136 54.704 54.840 0.000 0.000 0.836 2057 L CB 1.465 43.522 42.059 -0.004 0.000 1.238 2057 L HN 0.624 nan 8.230 nan 0.000 0.408 2058 D N 4.496 124.895 120.400 -0.003 0.000 2.686 2058 D HA -0.204 4.435 4.640 -0.001 0.000 0.235 2058 D C 1.180 177.478 176.300 -0.003 0.000 1.160 2058 D CA 1.511 55.509 54.000 -0.003 0.000 0.645 2058 D CB -0.961 39.835 40.800 -0.006 0.000 1.039 2058 D HN 1.191 nan 8.370 nan 0.000 0.423 2059 G N -0.838 107.962 108.800 -0.000 0.000 2.175 2059 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.265 2059 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.265 2059 G C 0.225 175.125 174.900 -0.001 0.000 0.979 2059 G CA 0.798 45.898 45.100 0.000 0.000 0.663 2059 G HN 0.420 nan 8.290 nan 0.000 0.533 2060 K N 0.867 121.266 120.400 -0.003 0.000 2.221 2060 K HA 0.460 4.780 4.320 -0.001 0.000 0.258 2060 K C -2.603 173.995 176.600 -0.003 0.000 0.944 2060 K CA -2.032 54.251 56.287 -0.005 0.000 0.823 2060 K CB 2.676 35.170 32.500 -0.010 0.000 1.113 2060 K HN 0.068 nan 8.250 nan 0.000 0.431 2061 P HA 0.147 nan 4.420 nan 0.000 0.271 2061 P C -0.533 176.763 177.300 -0.007 0.000 1.216 2061 P CA -0.298 62.802 63.100 -0.000 0.000 0.776 2061 P CB 0.833 32.531 31.700 -0.002 0.000 0.881 2062 V N 4.493 124.408 119.914 0.003 0.000 2.808 2062 V HA 0.320 4.440 4.120 -0.001 0.000 0.308 2062 V C 0.074 176.178 176.094 0.016 0.000 1.099 2062 V CA -0.769 61.529 62.300 -0.004 0.000 0.920 2062 V CB 2.450 34.272 31.823 -0.002 0.000 1.014 2062 V HN 0.406 nan 8.190 nan 0.000 0.425 2063 I N 4.132 124.704 120.570 0.003 0.000 2.428 2063 I HA 0.497 4.667 4.170 -0.001 0.000 0.296 2063 I C -0.229 175.921 176.117 0.054 0.000 0.985 2063 I CA -0.431 60.891 61.300 0.037 0.000 1.260 2063 I CB 1.914 39.924 38.000 0.017 0.000 1.389 2063 I HN 0.264 nan 8.210 nan 0.000 0.484 2064 V N 5.404 125.381 119.914 0.105 0.000 2.409 2064 V HA 0.428 4.548 4.120 -0.001 0.000 0.291 2064 V C -0.375 175.806 176.094 0.145 0.000 1.020 2064 V CA -0.498 61.864 62.300 0.103 0.000 0.848 2064 V CB 1.987 33.856 31.823 0.077 0.000 0.990 2064 V HN 0.897 nan 8.190 nan 0.000 0.430 2065 C N 5.006 124.387 119.300 0.135 0.000 2.551 2065 C HA 0.704 5.163 4.460 -0.001 0.000 0.332 2065 C C 0.383 175.476 174.990 0.171 0.000 1.139 2065 C CA -0.374 58.745 59.018 0.169 0.000 1.328 2065 C CB 1.061 28.901 27.740 0.167 0.000 1.903 2065 C HN 1.042 nan 8.230 nan 0.000 0.459 2066 S N 3.273 119.084 115.700 0.185 0.000 2.584 2066 S HA 0.426 4.896 4.470 -0.001 0.000 0.273 2066 S C 0.890 175.628 174.600 0.230 0.000 1.311 2066 S CA 0.338 58.630 58.200 0.154 0.000 1.034 2066 S CB 1.404 64.660 63.200 0.094 0.000 0.939 2066 S HN 1.042 nan 8.310 nan 0.000 0.513 2067 T N -0.907 113.742 114.554 0.158 0.000 3.044 2067 T HA 0.509 4.858 4.350 -0.001 0.000 0.250 2067 T C 1.225 175.967 174.700 0.071 0.000 1.081 2067 T CA 0.241 62.462 62.100 0.201 0.000 1.040 2067 T CB -0.961 67.982 68.868 0.124 0.000 0.962 2067 T HN 1.860 nan 8.240 nan 0.000 0.506 2068 G N 1.572 110.349 108.800 -0.038 0.000 2.741 2068 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.222 2068 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.222 2068 G C -0.575 174.297 174.900 -0.047 0.000 1.364 2068 G CA -0.451 44.583 45.100 -0.109 0.000 0.866 2068 G HN 0.626 nan 8.290 nan 0.000 0.555 2069 I N 2.137 122.673 120.570 -0.057 0.000 2.365 2069 I HA 0.536 4.706 4.170 -0.001 0.000 0.291 2069 I C 1.066 177.172 176.117 -0.018 0.000 1.004 2069 I CA 0.856 62.137 61.300 -0.032 0.000 1.311 2069 I CB 0.663 38.635 38.000 -0.047 0.000 1.401 2069 I HN 2.009 nan 8.210 nan 0.000 0.491 2070 G N 3.870 112.670 108.800 -0.001 0.000 2.675 2070 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.686 2070 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.686 2070 G C 0.566 175.471 174.900 0.008 0.000 1.215 2070 G CA -0.486 44.616 45.100 0.004 0.000 0.777 2070 G HN 0.940 nan 8.290 nan 0.000 0.638 2071 G N 0.818 109.621 108.800 0.005 0.000 2.513 2071 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.219 2071 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.219 2071 G C 0.164 175.071 174.900 0.012 0.000 1.160 2071 G CA 2.330 47.432 45.100 0.003 0.000 0.767 2071 G HN 0.716 nan 8.290 nan 0.000 0.571 2072 P HA -0.127 nan 4.420 nan 0.000 0.213 2072 P C 2.510 179.841 177.300 0.052 0.000 1.170 2072 P CA 2.564 65.670 63.100 0.010 0.000 0.898 2072 P CB -0.319 31.380 31.700 -0.001 0.000 0.787 2073 S N -1.930 113.814 115.700 0.072 0.000 2.402 2073 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 2073 S C 1.963 176.703 174.600 0.232 0.000 1.021 2073 S CA 1.844 60.157 58.200 0.189 0.000 0.974 2073 S CB -2.013 61.239 63.200 0.087 0.000 0.800 2073 S HN 0.096 nan 8.310 nan 0.000 0.484 2074 T N 3.026 117.648 114.554 0.114 0.000 2.720 2074 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 2074 T C 2.345 177.043 174.700 -0.003 0.000 1.037 2074 T CA 1.942 64.078 62.100 0.060 0.000 1.144 2074 T CB -0.756 68.116 68.868 0.007 0.000 0.864 2074 T HN 0.805 nan 8.240 nan 0.000 0.444 2075 S N 1.144 116.849 115.700 0.008 0.000 2.399 2075 S HA -0.036 4.433 4.470 -0.001 0.000 0.231 2075 S C 2.077 176.679 174.600 0.003 0.000 1.022 2075 S CA 0.800 59.005 58.200 0.008 0.000 0.983 2075 S CB -0.740 62.559 63.200 0.165 0.000 0.803 2075 S HN 0.514 nan 8.310 nan 0.000 0.480 2076 I N 2.309 122.874 120.570 -0.009 0.000 2.163 2076 I HA -0.124 4.045 4.170 -0.001 0.000 0.240 2076 I C 3.164 179.161 176.117 -0.199 0.000 1.081 2076 I CA 1.104 62.335 61.300 -0.114 0.000 1.353 2076 I CB -0.854 36.999 38.000 -0.245 0.000 1.054 2076 I HN 0.429 nan 8.210 nan 0.000 0.407 2077 A N 0.623 123.318 122.820 -0.208 0.000 1.873 2077 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 2077 A C 2.426 179.970 177.584 -0.068 0.000 1.193 2077 A CA 2.339 54.268 52.037 -0.179 0.000 0.629 2077 A CB -1.169 17.855 19.000 0.042 0.000 0.826 2077 A HN 0.257 nan 8.150 nan 0.000 0.447 2078 V N 0.084 119.920 119.914 -0.129 0.000 2.358 2078 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 2078 V C 2.629 178.630 176.094 -0.156 0.000 1.047 2078 V CA 2.458 64.571 62.300 -0.311 0.000 1.035 2078 V CB -0.774 30.654 31.823 -0.659 0.000 0.658 2078 V HN 0.779 nan 8.190 nan 0.000 0.452 2079 E N 0.931 121.071 120.200 -0.100 0.000 2.051 2079 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 2079 E C 2.072 178.695 176.600 0.038 0.000 0.991 2079 E CA 1.931 58.325 56.400 -0.011 0.000 0.799 2079 E CB -0.274 29.454 29.700 0.047 0.000 0.748 2079 E HN 0.682 nan 8.360 nan 0.000 0.449 2080 E N -0.131 120.083 120.200 0.022 0.000 2.107 2080 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 2080 E C 2.271 178.909 176.600 0.064 0.000 0.982 2080 E CA 0.770 57.192 56.400 0.037 0.000 0.809 2080 E CB -0.095 29.606 29.700 0.002 0.000 0.756 2080 E HN 0.289 nan 8.360 nan 0.000 0.459 2081 L N 0.775 122.061 121.223 0.106 0.000 2.046 2081 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 2081 L C 2.600 179.586 176.870 0.194 0.000 1.077 2081 L CA 1.074 56.017 54.840 0.171 0.000 0.747 2081 L CB -0.460 41.791 42.059 0.320 0.000 0.896 2081 L HN 0.150 nan 8.230 nan 0.000 0.432 2082 A N -0.616 122.367 122.820 0.271 0.000 1.902 2082 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 2082 A C 2.208 179.860 177.584 0.112 0.000 1.181 2082 A CA 1.549 53.721 52.037 0.226 0.000 0.623 2082 A CB -0.478 18.645 19.000 0.206 0.000 0.818 2082 A HN 0.472 nan 8.150 nan 0.000 0.443 2083 Q N -1.150 118.703 119.800 0.088 0.000 2.170 2083 Q HA -0.117 4.223 4.340 -0.001 0.000 0.203 2083 Q C 1.523 177.552 176.000 0.048 0.000 0.976 2083 Q CA 0.994 56.834 55.803 0.061 0.000 0.858 2083 Q CB -0.195 28.576 28.738 0.056 0.000 0.907 2083 Q HN 0.468 nan 8.270 nan 0.000 0.433 2084 L N -1.383 119.869 121.223 0.049 0.000 2.478 2084 L HA 0.056 4.396 4.340 -0.001 0.000 0.223 2084 L C 1.417 178.298 176.870 0.019 0.000 1.140 2084 L CA 1.722 56.581 54.840 0.031 0.000 0.842 2084 L CB -0.189 41.889 42.059 0.030 0.000 0.953 2084 L HN 0.406 nan 8.230 nan 0.000 0.452 2085 G N -1.723 107.091 108.800 0.023 0.000 2.205 2085 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.180 2085 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.180 2085 G C 0.336 175.219 174.900 -0.029 0.000 1.004 2085 G CA -0.464 44.639 45.100 0.004 0.000 0.670 2085 G HN 0.058 nan 8.290 nan 0.000 0.496 2086 I N 1.095 121.634 120.570 -0.052 0.000 2.648 2086 I HA 0.297 4.467 4.170 -0.001 0.000 0.284 2086 I C 1.316 177.326 176.117 -0.178 0.000 1.153 2086 I CA 0.301 61.474 61.300 -0.211 0.000 1.426 2086 I CB 0.983 38.740 38.000 -0.405 0.000 1.381 2086 I HN 0.094 nan 8.210 nan 0.000 0.571 2087 R N 2.868 123.234 120.500 -0.223 0.000 2.469 2087 R HA 0.195 4.535 4.340 -0.001 0.000 0.250 2087 R C -0.267 175.972 176.300 -0.101 0.000 0.909 2087 R CA 0.203 56.260 56.100 -0.071 0.000 1.050 2087 R CB 0.611 30.896 30.300 -0.025 0.000 1.256 2087 R HN 0.541 nan 8.270 nan 0.000 0.550 2088 T N 1.205 115.555 114.554 -0.340 0.000 2.881 2088 T HA 0.553 4.902 4.350 -0.001 0.000 0.291 2088 T C -1.049 173.399 174.700 -0.421 0.000 0.990 2088 T CA -0.301 61.674 62.100 -0.208 0.000 0.976 2088 T CB 1.194 69.994 68.868 -0.113 0.000 0.970 2088 T HN -0.154 nan 8.240 nan 0.000 0.438 2089 F N 2.812 122.759 119.950 -0.006 0.000 2.477 2089 F HA 0.553 5.080 4.527 -0.001 0.000 0.335 2089 F C -0.170 175.626 175.800 -0.006 0.000 1.130 2089 F CA -1.042 56.954 58.000 -0.006 0.000 0.948 2089 F CB 1.300 40.291 39.000 -0.014 0.000 1.154 2089 F HN 0.219 nan 8.300 nan 0.000 0.439 2090 L N 4.513 125.814 121.223 0.131 0.000 2.294 2090 L HA 0.503 4.842 4.340 -0.001 0.000 0.283 2090 L C 0.046 176.966 176.870 0.083 0.000 1.015 2090 L CA -0.634 54.254 54.840 0.081 0.000 0.831 2090 L CB 1.529 43.606 42.059 0.031 0.000 1.217 2090 L HN 0.594 nan 8.230 nan 0.000 0.420 2091 R N 4.087 124.631 120.500 0.074 0.000 2.357 2091 R HA 0.450 4.790 4.340 -0.001 0.000 0.296 2091 R C -0.926 175.396 176.300 0.037 0.000 1.052 2091 R CA -0.424 55.710 56.100 0.057 0.000 0.988 2091 R CB 1.163 31.490 30.300 0.045 0.000 1.025 2091 R HN 0.495 nan 8.270 nan 0.000 0.469 2092 I N 4.473 125.063 120.570 0.033 0.000 2.410 2092 I HA 0.461 4.631 4.170 -0.001 0.000 0.286 2092 I C -0.648 175.482 176.117 0.021 0.000 1.009 2092 I CA -0.050 61.264 61.300 0.022 0.000 1.111 2092 I CB 1.198 39.208 38.000 0.016 0.000 1.262 2092 I HN 0.867 nan 8.210 nan 0.000 0.443 2093 G N 4.679 113.492 108.800 0.021 0.000 2.816 2093 G HA2 0.684 4.643 3.960 -0.001 0.000 0.288 2093 G HA3 0.684 4.643 3.960 -0.001 0.000 0.288 2093 G C -0.752 174.162 174.900 0.023 0.000 1.334 2093 G CA -0.403 44.710 45.100 0.022 0.000 0.978 2093 G HN 0.554 nan 8.290 nan 0.000 0.493 2094 T N -2.773 111.797 114.554 0.027 0.000 2.925 2094 T HA 0.736 5.085 4.350 -0.001 0.000 0.285 2094 T C -0.237 174.490 174.700 0.044 0.000 1.021 2094 T CA -0.571 61.549 62.100 0.034 0.000 1.042 2094 T CB 1.998 70.887 68.868 0.035 0.000 1.037 2094 T HN 0.858 nan 8.240 nan 0.000 0.481 2095 T N -0.354 114.225 114.554 0.043 0.000 2.802 2095 T HA 0.652 5.001 4.350 -0.001 0.000 0.311 2095 T C -0.661 174.059 174.700 0.034 0.000 1.405 2095 T CA -0.405 61.720 62.100 0.041 0.000 1.016 2095 T CB 1.331 70.216 68.868 0.028 0.000 1.352 2095 T HN 1.170 nan 8.240 nan 0.000 0.498 2096 G N 1.320 110.140 108.800 0.034 0.000 2.368 2096 G HA2 0.666 4.626 3.960 -0.001 0.000 0.320 2096 G HA3 0.666 4.626 3.960 -0.001 0.000 0.320 2096 G C -0.127 174.780 174.900 0.013 0.000 1.158 2096 G CA -0.217 44.898 45.100 0.024 0.000 0.912 2096 G HN 0.973 nan 8.290 nan 0.000 0.456 2097 A N 2.062 124.871 122.820 -0.018 0.000 2.340 2097 A HA 0.576 4.896 4.320 -0.001 0.000 0.268 2097 A C 1.017 178.563 177.584 -0.063 0.000 1.100 2097 A CA -0.528 51.468 52.037 -0.069 0.000 0.803 2097 A CB 0.314 19.255 19.000 -0.097 0.000 1.043 2097 A HN 1.268 nan 8.150 nan 0.000 0.488 2098 I N -2.012 118.495 120.570 -0.106 0.000 4.081 2098 I HA 0.252 4.422 4.170 -0.001 0.000 0.333 2098 I C -0.222 175.847 176.117 -0.080 0.000 1.413 2098 I CA -0.313 60.943 61.300 -0.073 0.000 1.110 2098 I CB 0.211 38.148 38.000 -0.105 0.000 1.082 2098 I HN 0.331 nan 8.210 nan 0.000 0.402 2099 Q N 2.817 122.526 119.800 -0.151 0.000 2.256 2099 Q HA 0.381 4.721 4.340 -0.001 0.000 0.257 2099 Q C -1.820 174.070 176.000 -0.182 0.000 0.936 2099 Q CA -2.049 53.654 55.803 -0.167 0.000 0.903 2099 Q CB 1.914 30.462 28.738 -0.316 0.000 1.263 2099 Q HN 0.044 nan 8.270 nan 0.000 0.440 2100 P HA -0.153 nan 4.420 nan 0.000 0.222 2100 P C 0.714 178.003 177.300 -0.018 0.000 1.147 2100 P CA 1.411 64.503 63.100 -0.014 0.000 0.790 2100 P CB 0.151 31.877 31.700 0.043 0.000 0.780 2101 H N -1.501 117.533 119.070 -0.059 0.000 2.553 2101 H HA 0.243 4.799 4.556 -0.001 0.000 0.265 2101 H C 0.623 175.903 175.328 -0.080 0.000 0.964 2101 H CA -0.320 55.696 56.048 -0.053 0.000 1.156 2101 H CB -0.486 29.248 29.762 -0.047 0.000 1.411 2101 H HN 0.128 nan 8.280 nan 0.000 0.558 2102 I N 3.245 123.513 120.570 -0.504 0.000 2.325 2102 I HA 0.078 4.248 4.170 -0.001 0.000 0.291 2102 I C -0.233 175.814 176.117 -0.116 0.000 1.019 2102 I CA -0.445 60.626 61.300 -0.381 0.000 1.302 2102 I CB 0.814 38.501 38.000 -0.522 0.000 1.401 2102 I HN 0.088 nan 8.210 nan 0.000 0.485 2103 N N 5.131 123.835 118.700 0.006 0.000 2.489 2103 N HA 0.303 5.043 4.740 -0.001 0.000 0.284 2103 N C -0.467 175.060 175.510 0.028 0.000 1.158 2103 N CA -0.617 52.446 53.050 0.023 0.000 0.965 2103 N CB 2.050 40.567 38.487 0.050 0.000 1.195 2103 N HN 0.173 nan 8.380 nan 0.000 0.506 2104 V N 0.982 120.908 119.914 0.020 0.000 2.557 2104 V HA 0.192 4.312 4.120 -0.001 0.000 0.301 2104 V C 1.474 177.585 176.094 0.029 0.000 1.026 2104 V CA 1.653 63.966 62.300 0.021 0.000 1.137 2104 V CB 0.066 31.898 31.823 0.015 0.000 0.917 2104 V HN 1.071 nan 8.190 nan 0.000 0.484 2105 G N 4.001 112.821 108.800 0.033 0.000 2.232 2105 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.226 2105 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.226 2105 G C -0.015 174.934 174.900 0.081 0.000 0.996 2105 G CA -0.013 45.110 45.100 0.039 0.000 0.626 2105 G HN 0.657 nan 8.290 nan 0.000 0.509 2106 D N 0.246 120.697 120.400 0.085 0.000 2.368 2106 D HA 0.475 5.114 4.640 -0.001 0.000 0.240 2106 D C 0.538 176.892 176.300 0.090 0.000 1.169 2106 D CA 0.156 54.219 54.000 0.106 0.000 0.906 2106 D CB 1.603 42.505 40.800 0.170 0.000 1.187 2106 D HN 0.216 nan 8.370 nan 0.000 0.435 2107 V N 2.243 122.196 119.914 0.065 0.000 2.435 2107 V HA 0.347 4.467 4.120 -0.001 0.000 0.290 2107 V C 0.014 176.136 176.094 0.047 0.000 1.030 2107 V CA -0.702 61.624 62.300 0.042 0.000 0.881 2107 V CB 1.250 33.076 31.823 0.005 0.000 0.983 2107 V HN 0.271 nan 8.190 nan 0.000 0.445 2108 L N 5.367 126.619 121.223 0.049 0.000 2.333 2108 L HA 0.616 4.955 4.340 -0.001 0.000 0.280 2108 L C -0.714 176.172 176.870 0.027 0.000 1.004 2108 L CA -0.767 54.106 54.840 0.055 0.000 0.820 2108 L CB 2.000 44.087 42.059 0.047 0.000 1.247 2108 L HN 0.331 nan 8.230 nan 0.000 0.416 2109 V N 1.985 121.913 119.914 0.023 0.000 2.370 2109 V HA 0.279 4.399 4.120 -0.001 0.000 0.283 2109 V C 0.315 176.415 176.094 0.010 0.000 1.023 2109 V CA -0.368 61.937 62.300 0.007 0.000 0.857 2109 V CB 1.738 33.556 31.823 -0.008 0.000 0.985 2109 V HN 0.724 nan 8.190 nan 0.000 0.443 2110 T N 3.659 118.216 114.554 0.005 0.000 2.749 2110 T HA 0.177 4.527 4.350 -0.001 0.000 0.295 2110 T C 1.379 176.083 174.700 0.007 0.000 0.936 2110 T CA 0.211 62.312 62.100 0.002 0.000 1.060 2110 T CB 1.149 70.015 68.868 -0.004 0.000 0.904 2110 T HN 0.971 nan 8.240 nan 0.000 0.500 2111 T N 1.014 115.575 114.554 0.012 0.000 2.896 2111 T HA 0.413 4.762 4.350 -0.001 0.000 0.263 2111 T C 0.752 175.464 174.700 0.020 0.000 1.050 2111 T CA 0.335 62.450 62.100 0.024 0.000 1.140 2111 T CB 0.131 69.019 68.868 0.033 0.000 0.877 2111 T HN 0.747 nan 8.240 nan 0.000 0.457 2112 A N -0.081 122.741 122.820 0.004 0.000 2.608 2112 A HA 0.669 4.989 4.320 -0.001 0.000 0.292 2112 A C -0.982 176.587 177.584 -0.026 0.000 1.066 2112 A CA -0.853 51.183 52.037 -0.002 0.000 0.676 2112 A CB 1.286 20.283 19.000 -0.004 0.000 1.277 2112 A HN 0.213 nan 8.150 nan 0.000 0.413 2113 S N -0.281 115.402 115.700 -0.028 0.000 2.532 2113 S HA 0.597 5.066 4.470 -0.001 0.000 0.301 2113 S C -0.325 174.222 174.600 -0.088 0.000 1.083 2113 S CA -0.568 57.594 58.200 -0.063 0.000 1.025 2113 S CB 1.690 64.863 63.200 -0.044 0.000 1.056 2113 S HN 0.886 nan 8.310 nan 0.000 0.494 2114 V N 3.206 123.012 119.914 -0.181 0.000 2.479 2114 V HA 0.167 4.286 4.120 -0.001 0.000 0.281 2114 V C 0.587 176.595 176.094 -0.143 0.000 1.031 2114 V CA 0.003 62.153 62.300 -0.250 0.000 1.038 2114 V CB -0.174 31.278 31.823 -0.620 0.000 0.981 2114 V HN 0.688 nan 8.190 nan 0.000 0.478 2115 R N 5.478 125.952 120.500 -0.043 0.000 2.612 2115 R HA 0.310 4.649 4.340 -0.001 0.000 0.273 2115 R C 0.038 176.384 176.300 0.077 0.000 1.376 2115 R CA -0.103 56.015 56.100 0.029 0.000 1.171 2115 R CB 0.040 30.382 30.300 0.070 0.000 1.151 2115 R HN 0.674 nan 8.270 nan 0.000 0.560 2116 L N 2.313 123.589 121.223 0.088 0.000 2.912 2116 L HA 0.160 4.500 4.340 -0.001 0.000 0.240 2116 L C 0.202 177.171 176.870 0.165 0.000 1.262 2116 L CA -0.303 54.660 54.840 0.206 0.000 1.058 2116 L CB -0.646 41.588 42.059 0.291 0.000 1.383 2116 L HN 0.516 nan 8.230 nan 0.000 0.512 2117 D N -1.219 119.248 120.400 0.111 0.000 2.467 2117 D HA 0.296 4.935 4.640 -0.001 0.000 0.245 2117 D C 0.738 177.083 176.300 0.076 0.000 1.038 2117 D CA -0.394 53.652 54.000 0.077 0.000 1.038 2117 D CB 2.055 42.883 40.800 0.047 0.000 1.278 2117 D HN -0.059 nan 8.370 nan 0.000 0.564 2118 G N -0.849 107.973 108.800 0.037 0.000 2.608 2118 G HA2 0.186 4.146 3.960 -0.001 0.000 0.210 2118 G HA3 0.186 4.146 3.960 -0.001 0.000 0.210 2118 G C 1.317 176.176 174.900 -0.068 0.000 1.139 2118 G CA 0.634 45.746 45.100 0.019 0.000 0.812 2118 G HN 0.612 nan 8.290 nan 0.000 0.529 2119 A N 1.716 124.466 122.820 -0.116 0.000 1.930 2119 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 2119 A C 2.700 180.331 177.584 0.078 0.000 1.175 2119 A CA 2.388 54.310 52.037 -0.193 0.000 0.627 2119 A CB -0.745 18.222 19.000 -0.056 0.000 0.815 2119 A HN 0.720 nan 8.150 nan 0.000 0.443 2120 S N 0.391 116.174 115.700 0.137 0.000 2.383 2120 S HA -0.151 4.319 4.470 -0.001 0.000 0.229 2120 S C 1.732 176.470 174.600 0.230 0.000 1.030 2120 S CA 1.567 59.900 58.200 0.221 0.000 1.002 2120 S CB -0.845 62.435 63.200 0.133 0.000 0.829 2120 S HN 0.451 nan 8.310 nan 0.000 0.467 2121 L N 0.759 122.094 121.223 0.186 0.000 2.450 2121 L HA -0.026 4.314 4.340 -0.001 0.000 0.224 2121 L C 2.338 179.301 176.870 0.155 0.000 1.149 2121 L CA 1.120 56.062 54.840 0.169 0.000 0.816 2121 L CB -0.746 41.414 42.059 0.169 0.000 0.932 2121 L HN 0.519 nan 8.230 nan 0.000 0.449 2122 H N -1.939 117.062 119.070 -0.116 0.000 2.548 2122 H HA 0.029 4.584 4.556 -0.001 0.000 0.265 2122 H C 1.394 176.322 175.328 -0.667 0.000 0.969 2122 H CA 0.483 56.304 56.048 -0.378 0.000 1.155 2122 H CB 0.429 29.901 29.762 -0.484 0.000 1.394 2122 H HN 0.336 nan 8.280 nan 0.000 0.570 2123 F N 0.029 119.998 119.950 0.033 0.000 2.592 2123 F HA 0.411 4.937 4.527 -0.001 0.000 0.280 2123 F C 0.975 176.681 175.800 -0.156 0.000 1.083 2123 F CA 0.056 58.014 58.000 -0.070 0.000 1.365 2123 F CB 0.835 39.777 39.000 -0.096 0.000 1.100 2123 F HN -0.047 nan 8.300 nan 0.000 0.633 2124 A N 0.200 123.026 122.820 0.010 0.000 2.574 2124 A HA 0.647 4.967 4.320 -0.001 0.000 0.297 2124 A C -2.762 174.829 177.584 0.010 0.000 1.062 2124 A CA -1.503 50.463 52.037 -0.118 0.000 0.686 2124 A CB 0.699 19.402 19.000 -0.495 0.000 1.285 2124 A HN -0.178 nan 8.150 nan 0.000 0.403 2125 P HA 0.134 nan 4.420 nan 0.000 0.272 2125 P C 0.836 178.215 177.300 0.132 0.000 1.240 2125 P CA -0.334 62.812 63.100 0.078 0.000 0.791 2125 P CB 0.655 32.397 31.700 0.071 0.000 0.978 2126 L N 1.385 122.675 121.223 0.112 0.000 2.127 2126 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 2126 L C 2.159 179.111 176.870 0.137 0.000 1.089 2126 L CA 1.842 56.755 54.840 0.122 0.000 0.757 2126 L CB -1.349 40.768 42.059 0.097 0.000 0.899 2126 L HN 0.449 nan 8.230 nan 0.000 0.434 2127 E N -1.113 119.166 120.200 0.131 0.000 2.472 2127 E HA -0.231 4.118 4.350 -0.001 0.000 0.200 2127 E C 0.668 177.352 176.600 0.140 0.000 1.046 2127 E CA 0.076 56.544 56.400 0.112 0.000 0.871 2127 E CB -0.715 29.038 29.700 0.088 0.000 0.806 2127 E HN 0.446 nan 8.360 nan 0.000 0.533 2128 F N 3.767 123.741 119.950 0.039 0.000 2.396 2128 F HA 0.291 4.818 4.527 -0.001 0.000 0.343 2128 F C -2.129 173.691 175.800 0.034 0.000 1.104 2128 F CA -2.829 55.194 58.000 0.037 0.000 1.161 2128 F CB 0.961 39.989 39.000 0.046 0.000 1.146 2128 F HN -0.201 nan 8.300 nan 0.000 0.522 2129 P HA 0.138 nan 4.420 nan 0.000 0.281 2129 P C -1.089 176.257 177.300 0.078 0.000 1.252 2129 P CA -0.349 62.691 63.100 -0.099 0.000 0.778 2129 P CB 1.277 32.844 31.700 -0.221 0.000 0.895 2130 A N 4.074 126.961 122.820 0.111 0.000 3.048 2130 A HA 0.213 4.533 4.320 -0.001 0.000 0.264 2130 A C 0.381 178.002 177.584 0.062 0.000 1.796 2130 A CA -0.282 51.825 52.037 0.118 0.000 1.445 2130 A CB -1.055 17.988 19.000 0.072 0.000 1.074 2130 A HN 0.475 nan 8.150 nan 0.000 0.621 2131 V N 1.591 121.542 119.914 0.062 0.000 2.509 2131 V HA 0.651 4.771 4.120 -0.001 0.000 0.284 2131 V C 0.688 176.817 176.094 0.058 0.000 1.047 2131 V CA -0.153 62.168 62.300 0.035 0.000 0.952 2131 V CB 1.229 33.050 31.823 -0.004 0.000 0.988 2131 V HN 0.862 nan 8.190 nan 0.000 0.469 2132 A N 4.327 127.178 122.820 0.051 0.000 2.332 2132 A HA 0.384 4.704 4.320 -0.001 0.000 0.258 2132 A C 0.075 177.707 177.584 0.081 0.000 1.087 2132 A CA -0.240 51.831 52.037 0.057 0.000 0.802 2132 A CB 0.172 19.196 19.000 0.040 0.000 1.042 2132 A HN 1.032 nan 8.150 nan 0.000 0.489 2133 D N -0.077 120.371 120.400 0.081 0.000 2.424 2133 D HA 0.120 4.759 4.640 -0.001 0.000 0.244 2133 D C 0.684 177.053 176.300 0.116 0.000 1.134 2133 D CA 0.012 54.075 54.000 0.104 0.000 0.881 2133 D CB 0.174 41.026 40.800 0.087 0.000 1.191 2133 D HN 0.405 nan 8.370 nan 0.000 0.445 2134 F N 2.731 122.690 119.950 0.015 0.000 2.134 2134 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 2134 F C 1.821 177.626 175.800 0.008 0.000 1.097 2134 F CA 1.323 59.328 58.000 0.009 0.000 1.264 2134 F CB 0.153 39.156 39.000 0.005 0.000 1.001 2134 F HN 0.532 nan 8.300 nan 0.000 0.479 2135 E N -0.456 119.707 120.200 -0.062 0.000 2.072 2135 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 2135 E C 2.337 178.839 176.600 -0.163 0.000 0.985 2135 E CA 1.515 57.823 56.400 -0.153 0.000 0.801 2135 E CB -0.467 29.226 29.700 -0.011 0.000 0.750 2135 E HN 0.444 nan 8.360 nan 0.000 0.452 2136 C N 0.520 119.772 119.300 -0.080 0.000 2.413 2136 C HA -0.131 4.329 4.460 -0.001 0.000 0.276 2136 C C 2.877 177.809 174.990 -0.095 0.000 1.236 2136 C CA 1.224 60.206 59.018 -0.060 0.000 1.735 2136 C CB -1.029 26.708 27.740 -0.006 0.000 2.031 2136 C HN 0.510 nan 8.230 nan 0.000 0.474 2137 T N 0.575 115.060 114.554 -0.115 0.000 2.720 2137 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 2137 T C 1.786 176.368 174.700 -0.195 0.000 1.037 2137 T CA 2.215 64.241 62.100 -0.123 0.000 1.144 2137 T CB -0.546 68.269 68.868 -0.089 0.000 0.864 2137 T HN 0.609 nan 8.240 nan 0.000 0.444 2138 T N 1.948 116.290 114.554 -0.352 0.000 2.708 2138 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 2138 T C 2.405 176.987 174.700 -0.196 0.000 1.037 2138 T CA 1.233 63.122 62.100 -0.352 0.000 1.146 2138 T CB -0.616 67.923 68.868 -0.548 0.000 0.865 2138 T HN 0.444 nan 8.240 nan 0.000 0.435 2139 A N 1.209 123.931 122.820 -0.164 0.000 1.883 2139 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 2139 A C 2.326 179.859 177.584 -0.084 0.000 1.186 2139 A CA 1.405 53.379 52.037 -0.104 0.000 0.624 2139 A CB -0.944 18.008 19.000 -0.080 0.000 0.822 2139 A HN 0.477 nan 8.150 nan 0.000 0.444 2140 L N -0.730 120.445 121.223 -0.080 0.000 2.017 2140 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 2140 L C 2.565 179.395 176.870 -0.066 0.000 1.073 2140 L CA 1.154 55.957 54.840 -0.061 0.000 0.745 2140 L CB -0.571 41.459 42.059 -0.047 0.000 0.894 2140 L HN 0.255 nan 8.230 nan 0.000 0.432 2141 V N -0.283 119.584 119.914 -0.078 0.000 2.295 2141 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 2141 V C 2.408 178.459 176.094 -0.071 0.000 1.049 2141 V CA 1.908 64.165 62.300 -0.071 0.000 1.024 2141 V CB -0.372 31.407 31.823 -0.073 0.000 0.648 2141 V HN 0.407 nan 8.190 nan 0.000 0.447 2142 E N -0.167 119.986 120.200 -0.077 0.000 2.077 2142 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 2142 E C 2.268 178.831 176.600 -0.063 0.000 0.989 2142 E CA 1.322 57.682 56.400 -0.067 0.000 0.800 2142 E CB -0.363 29.295 29.700 -0.070 0.000 0.746 2142 E HN 0.585 nan 8.360 nan 0.000 0.452 2143 A N 0.899 123.680 122.820 -0.064 0.000 1.883 2143 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 2143 A C 2.358 179.898 177.584 -0.073 0.000 1.186 2143 A CA 1.877 53.878 52.037 -0.061 0.000 0.624 2143 A CB -0.819 18.148 19.000 -0.055 0.000 0.822 2143 A HN 0.347 nan 8.150 nan 0.000 0.444 2144 A N -0.864 121.909 122.820 -0.078 0.000 1.969 2144 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 2144 A C 2.052 179.574 177.584 -0.102 0.000 1.169 2144 A CA 2.132 54.110 52.037 -0.099 0.000 0.635 2144 A CB -0.329 18.617 19.000 -0.091 0.000 0.810 2144 A HN 0.410 nan 8.150 nan 0.000 0.445 2145 K N 0.475 120.826 120.400 -0.081 0.000 2.097 2145 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 2145 K C 2.340 178.900 176.600 -0.067 0.000 1.050 2145 K CA 1.583 57.827 56.287 -0.071 0.000 0.938 2145 K CB -0.241 32.225 32.500 -0.056 0.000 0.718 2145 K HN 0.617 nan 8.250 nan 0.000 0.442 2146 S N 0.058 115.719 115.700 -0.065 0.000 2.436 2146 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 2146 S C 1.776 176.338 174.600 -0.063 0.000 1.014 2146 S CA 0.796 58.963 58.200 -0.055 0.000 0.950 2146 S CB -0.424 62.748 63.200 -0.046 0.000 0.784 2146 S HN 0.404 nan 8.310 nan 0.000 0.504 2147 I N -1.456 119.060 120.570 -0.089 0.000 3.883 2147 I HA 0.563 4.732 4.170 -0.001 0.000 0.326 2147 I C 1.367 177.399 176.117 -0.142 0.000 1.283 2147 I CA 0.354 61.589 61.300 -0.109 0.000 1.161 2147 I CB -0.381 37.541 38.000 -0.130 0.000 1.012 2147 I HN 0.295 nan 8.210 nan 0.000 0.421 2148 G N 1.385 110.111 108.800 -0.124 0.000 2.179 2148 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.257 2148 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.257 2148 G C 0.496 175.307 174.900 -0.147 0.000 1.010 2148 G CA 0.175 45.210 45.100 -0.108 0.000 0.736 2148 G HN 1.033 nan 8.290 nan 0.000 0.513 2149 A N 0.062 122.730 122.820 -0.253 0.000 2.445 2149 A HA 0.654 4.974 4.320 -0.001 0.000 0.242 2149 A C 1.054 178.557 177.584 -0.136 0.000 1.075 2149 A CA 1.105 52.974 52.037 -0.281 0.000 0.777 2149 A CB 0.330 19.081 19.000 -0.416 0.000 1.013 2149 A HN 1.867 nan 8.150 nan 0.000 0.493 2150 T N 0.859 115.371 114.554 -0.070 0.000 2.794 2150 T HA 0.517 4.867 4.350 -0.001 0.000 0.296 2150 T C -0.018 174.576 174.700 -0.177 0.000 0.949 2150 T CA 0.077 62.113 62.100 -0.105 0.000 1.101 2150 T CB -0.013 68.823 68.868 -0.054 0.000 0.905 2150 T HN 0.581 nan 8.240 nan 0.000 0.516 2151 T N 4.896 119.272 114.554 -0.298 0.000 2.886 2151 T HA 0.439 4.789 4.350 -0.001 0.000 0.292 2151 T C -0.994 173.415 174.700 -0.485 0.000 1.012 2151 T CA -0.757 61.175 62.100 -0.279 0.000 0.982 2151 T CB 0.952 69.730 68.868 -0.150 0.000 1.018 2151 T HN 0.728 nan 8.240 nan 0.000 0.451 2152 H N 0.915 119.992 119.070 0.011 0.000 2.524 2152 H HA 0.637 5.193 4.556 -0.001 0.000 0.353 2152 H C -0.892 174.442 175.328 0.009 0.000 1.136 2152 H CA -0.600 55.462 56.048 0.023 0.000 1.193 2152 H CB 1.921 31.702 29.762 0.031 0.000 1.558 2152 H HN 0.256 nan 8.280 nan 0.000 0.515 2153 V N 1.829 121.816 119.914 0.123 0.000 2.487 2153 V HA 0.697 4.817 4.120 -0.001 0.000 0.298 2153 V C 0.491 176.625 176.094 0.067 0.000 1.028 2153 V CA -0.176 62.163 62.300 0.065 0.000 0.860 2153 V CB 1.447 33.291 31.823 0.035 0.000 0.991 2153 V HN 1.115 nan 8.190 nan 0.000 0.427 2154 G N 3.145 111.970 108.800 0.043 0.000 2.360 2154 G HA2 0.371 4.331 3.960 -0.001 0.000 0.276 2154 G HA3 0.371 4.331 3.960 -0.001 0.000 0.276 2154 G C -1.373 173.530 174.900 0.004 0.000 1.256 2154 G CA -0.401 44.716 45.100 0.029 0.000 0.890 2154 G HN 0.517 nan 8.290 nan 0.000 0.486 2155 V N 0.781 120.687 119.914 -0.013 0.000 2.649 2155 V HA 0.621 4.741 4.120 -0.001 0.000 0.292 2155 V C 0.345 176.389 176.094 -0.084 0.000 1.055 2155 V CA 0.063 62.336 62.300 -0.045 0.000 1.023 2155 V CB 1.316 33.109 31.823 -0.049 0.000 0.992 2155 V HN 0.773 nan 8.190 nan 0.000 0.480 2156 T N 3.447 117.937 114.554 -0.107 0.000 2.841 2156 T HA 0.654 5.004 4.350 -0.001 0.000 0.283 2156 T C -0.149 174.426 174.700 -0.208 0.000 1.000 2156 T CA -0.288 61.729 62.100 -0.137 0.000 0.977 2156 T CB 1.644 70.466 68.868 -0.077 0.000 0.979 2156 T HN 0.919 nan 8.240 nan 0.000 0.446 2157 A N 2.212 124.855 122.820 -0.295 0.000 2.276 2157 A HA 0.649 4.969 4.320 -0.001 0.000 0.300 2157 A C 0.304 177.836 177.584 -0.087 0.000 1.235 2157 A CA -0.475 51.349 52.037 -0.356 0.000 0.867 2157 A CB 0.470 19.073 19.000 -0.661 0.000 1.137 2157 A HN 0.633 nan 8.150 nan 0.000 0.527 2158 S N 1.983 117.644 115.700 -0.064 0.000 2.498 2158 S HA 0.538 5.007 4.470 -0.001 0.000 0.324 2158 S C -0.226 174.393 174.600 0.032 0.000 1.071 2158 S CA -0.330 57.872 58.200 0.003 0.000 1.113 2158 S CB 0.456 63.648 63.200 -0.013 0.000 0.976 2158 S HN 1.017 nan 8.310 nan 0.000 0.462 2159 S N 3.421 119.142 115.700 0.035 0.000 2.472 2159 S HA 0.351 4.821 4.470 -0.001 0.000 0.303 2159 S C 0.392 174.981 174.600 -0.018 0.000 1.099 2159 S CA -0.622 57.579 58.200 0.001 0.000 1.077 2159 S CB 1.205 64.344 63.200 -0.103 0.000 1.031 2159 S HN 0.706 nan 8.310 nan 0.000 0.487 2160 D N 2.330 122.728 120.400 -0.002 0.000 2.378 2160 D HA 0.075 4.714 4.640 -0.001 0.000 0.222 2160 D C 0.786 177.075 176.300 -0.019 0.000 0.980 2160 D CA 0.964 54.965 54.000 0.001 0.000 0.907 2160 D CB 0.109 40.924 40.800 0.025 0.000 0.899 2160 D HN 0.729 nan 8.370 nan 0.000 0.527 2161 T N -4.361 110.151 114.554 -0.070 0.000 2.896 2161 T HA 0.298 4.648 4.350 -0.001 0.000 0.297 2161 T C 0.398 175.045 174.700 -0.088 0.000 1.108 2161 T CA -0.899 61.170 62.100 -0.050 0.000 1.004 2161 T CB 1.137 69.963 68.868 -0.071 0.000 1.159 2161 T HN -0.118 nan 8.240 nan 0.000 0.499 2162 F N 0.033 119.845 119.950 -0.231 0.000 2.473 2162 F HA 0.227 4.754 4.527 -0.000 0.000 0.294 2162 F C 0.939 176.398 175.800 -0.568 0.000 1.103 2162 F CA 0.611 58.357 58.000 -0.422 0.000 1.442 2162 F CB -0.007 38.687 39.000 -0.509 0.000 1.097 2162 F HN 0.665 nan 8.300 nan 0.000 0.547 2163 Y N 0.864 121.140 120.300 -0.039 0.000 2.380 2163 Y HA 0.157 4.707 4.550 0.000 0.000 0.255 2163 Y C -0.440 175.288 175.900 -0.286 0.000 1.051 2163 Y CA 0.362 58.383 58.100 -0.132 0.000 1.097 2163 Y CB -2.094 36.369 38.460 0.004 0.000 1.034 2163 Y HN -0.216 nan 8.280 nan 0.000 0.479 2164 P HA -0.091 nan 4.420 nan 0.000 0.217 2164 P C 1.500 178.508 177.300 -0.487 0.000 1.150 2164 P CA 2.209 65.162 63.100 -0.244 0.000 0.832 2164 P CB -0.248 31.370 31.700 -0.135 0.000 0.787 2165 G N -0.099 108.323 108.800 -0.631 0.000 2.509 2165 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 2165 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 2165 G C 1.320 175.781 174.900 -0.732 0.000 1.124 2165 G CA 0.269 44.751 45.100 -1.030 0.000 0.776 2165 G HN 0.375 nan 8.290 nan 0.000 0.547 2166 Q N -0.527 118.814 119.800 -0.765 0.000 2.188 2166 Q HA 0.221 4.561 4.340 -0.001 0.000 0.212 2166 Q C 0.025 175.658 176.000 -0.611 0.000 0.846 2166 Q CA -0.288 54.797 55.803 -1.196 0.000 0.989 2166 Q CB 0.441 28.383 28.738 -1.327 0.000 1.114 2166 Q HN 0.551 nan 8.270 nan 0.000 0.488 2167 E N 1.586 121.556 120.200 -0.383 0.000 2.269 2167 E HA -0.241 4.108 4.350 -0.001 0.000 0.223 2167 E C -0.876 175.504 176.600 -0.366 0.000 1.244 2167 E CA 0.159 56.376 56.400 -0.305 0.000 0.713 2167 E CB -0.340 29.331 29.700 -0.048 0.000 1.178 2167 E HN 0.349 nan 8.360 nan 0.000 0.370 2168 R N -0.181 120.105 120.500 -0.357 0.000 2.357 2168 R HA 0.217 4.557 4.340 -0.001 0.000 0.296 2168 R C 0.320 176.467 176.300 -0.256 0.000 1.052 2168 R CA -0.165 55.821 56.100 -0.190 0.000 0.988 2168 R CB 0.496 30.759 30.300 -0.062 0.000 1.025 2168 R HN 0.183 nan 8.270 nan 0.000 0.469 2169 Y N -0.357 119.975 120.300 0.053 0.000 2.462 2169 Y HA 0.096 4.645 4.550 -0.001 0.000 0.253 2169 Y C 0.152 176.076 175.900 0.041 0.000 1.095 2169 Y CA -0.128 57.996 58.100 0.041 0.000 1.283 2169 Y CB 0.622 39.097 38.460 0.025 0.000 1.138 2169 Y HN 0.500 nan 8.280 nan 0.000 0.522 2170 D N 1.374 121.883 120.400 0.181 0.000 2.600 2170 D HA 0.119 4.759 4.640 -0.001 0.000 0.226 2170 D C 0.190 176.538 176.300 0.080 0.000 1.119 2170 D CA 0.312 54.388 54.000 0.126 0.000 1.051 2170 D CB -0.162 40.718 40.800 0.133 0.000 1.106 2170 D HN 0.222 nan 8.370 nan 0.000 0.491 2171 T N -3.044 111.533 114.554 0.037 0.000 2.864 2171 T HA 0.157 4.506 4.350 -0.001 0.000 0.289 2171 T C 0.945 175.646 174.700 0.003 0.000 1.082 2171 T CA -0.846 61.227 62.100 -0.045 0.000 1.009 2171 T CB 0.728 69.555 68.868 -0.067 0.000 1.234 2171 T HN 0.060 nan 8.240 nan 0.000 0.526 2172 Y N 1.676 121.906 120.300 -0.116 0.000 2.151 2172 Y HA -0.167 4.383 4.550 0.001 0.000 0.284 2172 Y C 2.588 178.469 175.900 -0.032 0.000 1.166 2172 Y CA 2.654 60.712 58.100 -0.070 0.000 1.163 2172 Y CB -0.514 37.897 38.460 -0.081 0.000 0.974 2172 Y HN 0.750 nan 8.280 nan 0.000 0.511 2173 S N -1.656 113.951 115.700 -0.154 0.000 2.492 2173 S HA 0.252 4.721 4.470 -0.001 0.000 0.218 2173 S C 1.906 176.449 174.600 -0.095 0.000 1.016 2173 S CA 0.491 58.560 58.200 -0.218 0.000 0.916 2173 S CB -0.263 62.903 63.200 -0.057 0.000 0.791 2173 S HN 0.958 nan 8.310 nan 0.000 0.513 2174 G N 2.094 110.885 108.800 -0.015 0.000 2.196 2174 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.268 2174 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.268 2174 G C 0.091 175.095 174.900 0.174 0.000 0.975 2174 G CA 0.603 45.750 45.100 0.078 0.000 0.648 2174 G HN 0.893 nan 8.290 nan 0.000 0.538 2175 R N -1.159 119.406 120.500 0.109 0.000 2.758 2175 R HA 0.846 5.185 4.340 -0.001 0.000 0.265 2175 R C -0.849 175.501 176.300 0.082 0.000 1.016 2175 R CA -1.043 55.148 56.100 0.152 0.000 1.040 2175 R CB 2.006 32.364 30.300 0.097 0.000 1.152 2175 R HN 0.185 nan 8.270 nan 0.000 0.503 2176 V N 1.431 121.411 119.914 0.110 0.000 2.638 2176 V HA 0.204 4.323 4.120 -0.001 0.000 0.306 2176 V C -0.207 175.959 176.094 0.119 0.000 1.052 2176 V CA -1.096 61.217 62.300 0.021 0.000 0.885 2176 V CB 2.078 33.810 31.823 -0.151 0.000 0.999 2176 V HN 0.631 nan 8.190 nan 0.000 0.424 2177 V N 6.017 126.019 119.914 0.146 0.000 2.814 2177 V HA 0.027 4.147 4.120 -0.001 0.000 0.307 2177 V C 1.907 178.111 176.094 0.183 0.000 1.089 2177 V CA 0.928 63.334 62.300 0.176 0.000 1.212 2177 V CB 0.812 32.765 31.823 0.216 0.000 0.912 2177 V HN 0.984 nan 8.190 nan 0.000 0.497 2178 R N 3.665 124.245 120.500 0.133 0.000 2.159 2178 R HA -0.307 4.032 4.340 -0.001 0.000 0.249 2178 R C 1.974 178.321 176.300 0.079 0.000 1.136 2178 R CA 2.932 59.090 56.100 0.097 0.000 0.951 2178 R CB -0.765 29.580 30.300 0.074 0.000 0.876 2178 R HN 1.016 nan 8.270 nan 0.000 0.440 2179 H N -1.034 118.024 119.070 -0.019 0.000 2.426 2179 H HA -0.160 4.396 4.556 -0.001 0.000 0.298 2179 H C 1.186 176.342 175.328 -0.288 0.000 1.107 2179 H CA 2.399 58.341 56.048 -0.177 0.000 1.298 2179 H CB -0.200 29.407 29.762 -0.258 0.000 1.377 2179 H HN 0.325 nan 8.280 nan 0.000 0.519 2180 F N -0.179 119.749 119.950 -0.037 0.000 2.678 2180 F HA 0.244 4.771 4.527 -0.001 0.000 0.305 2180 F C 0.877 176.641 175.800 -0.060 0.000 1.090 2180 F CA -0.313 57.636 58.000 -0.086 0.000 1.272 2180 F CB 0.347 39.355 39.000 0.014 0.000 1.060 2180 F HN -0.175 nan 8.300 nan 0.000 0.576 2181 K N 0.763 121.230 120.400 0.112 0.000 2.436 2181 K HA 0.216 4.535 4.320 -0.001 0.000 0.282 2181 K C 1.124 177.749 176.600 0.042 0.000 1.044 2181 K CA 0.949 57.309 56.287 0.121 0.000 1.028 2181 K CB 0.126 32.691 32.500 0.108 0.000 0.919 2181 K HN 0.395 nan 8.250 nan 0.000 0.474 2182 G N 1.900 110.745 108.800 0.075 0.000 2.159 2182 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.256 2182 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.256 2182 G C 0.834 175.677 174.900 -0.096 0.000 0.977 2182 G CA 0.753 45.851 45.100 -0.003 0.000 0.652 2182 G HN 0.690 nan 8.290 nan 0.000 0.531 2183 S N -0.711 114.937 115.700 -0.085 0.000 2.395 2183 S HA 0.115 4.585 4.470 -0.001 0.000 0.225 2183 S C 2.262 176.668 174.600 -0.323 0.000 1.027 2183 S CA 1.476 59.499 58.200 -0.295 0.000 0.965 2183 S CB -0.254 62.907 63.200 -0.065 0.000 0.812 2183 S HN 0.598 nan 8.310 nan 0.000 0.482 2184 M N 1.611 121.248 119.600 0.062 0.000 2.108 2184 M HA -0.127 4.353 4.480 -0.001 0.000 0.261 2184 M C 2.372 178.701 176.300 0.049 0.000 1.066 2184 M CA 2.162 57.590 55.300 0.213 0.000 1.107 2184 M CB -0.274 32.506 32.600 0.299 0.000 1.356 2184 M HN 0.560 nan 8.290 nan 0.000 0.406 2185 E N -0.112 120.081 120.200 -0.012 0.000 2.110 2185 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 2185 E C 1.820 178.368 176.600 -0.087 0.000 0.988 2185 E CA 1.218 57.600 56.400 -0.030 0.000 0.804 2185 E CB -0.003 29.681 29.700 -0.026 0.000 0.745 2185 E HN 0.525 nan 8.360 nan 0.000 0.458 2186 E N -0.149 119.912 120.200 -0.232 0.000 2.047 2186 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 2186 E C 1.815 178.326 176.600 -0.148 0.000 0.987 2186 E CA 1.249 57.471 56.400 -0.296 0.000 0.799 2186 E CB -0.267 29.093 29.700 -0.565 0.000 0.752 2186 E HN 0.503 nan 8.360 nan 0.000 0.449 2187 W N 1.675 122.964 121.300 -0.017 0.000 2.358 2187 W HA -0.192 4.467 4.660 -0.001 0.000 0.303 2187 W C 2.557 179.036 176.519 -0.067 0.000 1.208 2187 W CA 0.540 57.852 57.345 -0.055 0.000 1.274 2187 W CB -0.209 29.182 29.460 -0.114 0.000 1.138 2187 W HN 0.145 nan 8.180 nan 0.000 0.515 2188 Q N 0.619 120.503 119.800 0.139 0.000 2.084 2188 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 2188 Q C 2.421 178.457 176.000 0.061 0.000 0.978 2188 Q CA 1.560 57.404 55.803 0.068 0.000 0.844 2188 Q CB -0.954 27.806 28.738 0.038 0.000 0.898 2188 Q HN 0.313 nan 8.270 nan 0.000 0.426 2189 A N 1.178 124.024 122.820 0.044 0.000 2.024 2189 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 2189 A C 1.973 179.587 177.584 0.049 0.000 1.164 2189 A CA 1.308 53.362 52.037 0.030 0.000 0.643 2189 A CB -0.429 18.572 19.000 0.002 0.000 0.806 2189 A HN 0.337 nan 8.150 nan 0.000 0.451 2190 M N -1.623 118.029 119.600 0.087 0.000 2.495 2190 M HA 0.180 4.660 4.480 -0.001 0.000 0.237 2190 M C 1.367 177.716 176.300 0.082 0.000 1.131 2190 M CA 0.739 56.100 55.300 0.102 0.000 1.032 2190 M CB 0.354 33.065 32.600 0.184 0.000 1.513 2190 M HN 0.626 nan 8.290 nan 0.000 0.488 2191 G N 0.379 109.220 108.800 0.069 0.000 2.175 2191 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.244 2191 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.244 2191 G C 0.148 175.067 174.900 0.031 0.000 0.982 2191 G CA -0.108 45.023 45.100 0.052 0.000 0.641 2191 G HN 0.295 nan 8.290 nan 0.000 0.527 2192 V N 2.013 121.943 119.914 0.028 0.000 2.720 2192 V HA 0.118 4.237 4.120 -0.001 0.000 0.307 2192 V C 1.879 177.926 176.094 -0.079 0.000 1.071 2192 V CA 1.494 63.768 62.300 -0.044 0.000 1.199 2192 V CB 1.008 32.782 31.823 -0.081 0.000 0.900 2192 V HN 0.417 nan 8.190 nan 0.000 0.494 2193 M N 3.040 122.578 119.600 -0.104 0.000 2.394 2193 M HA 0.137 4.617 4.480 -0.001 0.000 0.266 2193 M C 0.587 176.790 176.300 -0.162 0.000 1.098 2193 M CA 0.837 56.063 55.300 -0.124 0.000 1.149 2193 M CB 0.012 32.559 32.600 -0.088 0.000 1.369 2193 M HN 0.967 nan 8.290 nan 0.000 0.450 2194 N N -1.593 116.987 118.700 -0.200 0.000 3.185 2194 N HA 0.155 4.894 4.740 -0.001 0.000 0.238 2194 N C -2.026 173.332 175.510 -0.253 0.000 1.451 2194 N CA -0.666 52.270 53.050 -0.190 0.000 0.888 2194 N CB 1.105 39.542 38.487 -0.084 0.000 1.413 2194 N HN -0.115 nan 8.380 nan 0.000 0.511 2195 Y N -0.155 120.097 120.300 -0.081 0.000 2.377 2195 Y HA 0.514 5.064 4.550 0.000 0.000 0.339 2195 Y C 0.359 176.207 175.900 -0.087 0.000 1.011 2195 Y CA -0.108 57.931 58.100 -0.103 0.000 1.093 2195 Y CB 1.575 39.955 38.460 -0.133 0.000 1.201 2195 Y HN 0.820 nan 8.280 nan 0.000 0.455 2196 E N -0.073 120.195 120.200 0.113 0.000 2.368 2196 E HA 0.506 4.856 4.350 -0.001 0.000 0.257 2196 E C -0.981 175.645 176.600 0.043 0.000 1.022 2196 E CA -0.689 55.748 56.400 0.060 0.000 0.886 2196 E CB 1.069 30.793 29.700 0.040 0.000 1.740 2196 E HN 0.432 nan 8.360 nan 0.000 0.456 2197 M N -0.740 118.880 119.600 0.034 0.000 2.289 2197 M HA 0.348 4.827 4.480 -0.001 0.000 0.335 2197 M C 0.078 176.387 176.300 0.016 0.000 0.961 2197 M CA 0.227 55.541 55.300 0.023 0.000 1.018 2197 M CB 0.726 33.344 32.600 0.029 0.000 1.678 2197 M HN 0.477 nan 8.290 nan 0.000 0.589 2198 E N -0.376 119.832 120.200 0.013 0.000 2.474 2198 E HA 0.069 4.419 4.350 -0.001 0.000 0.215 2198 E C 1.863 178.459 176.600 -0.006 0.000 0.867 2198 E CA 0.645 57.047 56.400 0.004 0.000 1.135 2198 E CB 0.360 30.065 29.700 0.007 0.000 1.147 2198 E HN 0.320 nan 8.360 nan 0.000 0.534 2199 S N 0.960 116.658 115.700 -0.003 0.000 2.382 2199 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 2199 S C 2.241 176.835 174.600 -0.011 0.000 1.027 2199 S CA 1.007 59.202 58.200 -0.008 0.000 0.991 2199 S CB -0.367 62.830 63.200 -0.006 0.000 0.823 2199 S HN 0.237 nan 8.310 nan 0.000 0.469 2200 A N 1.892 124.710 122.820 -0.004 0.000 1.883 2200 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 2200 A C 2.465 180.054 177.584 0.008 0.000 1.186 2200 A CA 2.262 54.304 52.037 0.009 0.000 0.624 2200 A CB -1.743 17.268 19.000 0.019 0.000 0.822 2200 A HN 0.576 nan 8.150 nan 0.000 0.444 2201 T N -0.088 114.463 114.554 -0.006 0.000 2.737 2201 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 2201 T C 1.889 176.520 174.700 -0.115 0.000 1.038 2201 T CA 1.515 63.598 62.100 -0.028 0.000 1.144 2201 T CB -0.414 68.443 68.868 -0.019 0.000 0.866 2201 T HN 0.366 nan 8.240 nan 0.000 0.434 2202 L N 0.993 122.152 121.223 -0.107 0.000 1.994 2202 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 2202 L C 2.196 178.977 176.870 -0.147 0.000 1.071 2202 L CA 1.667 56.408 54.840 -0.165 0.000 0.745 2202 L CB -0.624 41.371 42.059 -0.106 0.000 0.892 2202 L HN 0.230 nan 8.230 nan 0.000 0.431 2203 L N -1.135 120.050 121.223 -0.063 0.000 2.083 2203 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 2203 L C 2.358 179.230 176.870 0.005 0.000 1.083 2203 L CA 1.660 56.492 54.840 -0.014 0.000 0.752 2203 L CB -1.167 40.906 42.059 0.022 0.000 0.899 2203 L HN 0.318 nan 8.230 nan 0.000 0.433 2204 T N 0.508 115.060 114.554 -0.004 0.000 2.770 2204 T HA -0.177 4.173 4.350 -0.001 0.000 0.263 2204 T C 1.872 176.488 174.700 -0.141 0.000 1.039 2204 T CA 1.756 63.873 62.100 0.028 0.000 1.142 2204 T CB -0.213 68.697 68.868 0.070 0.000 0.868 2204 T HN 0.435 nan 8.240 nan 0.000 0.435 2205 M N 0.366 119.758 119.600 -0.347 0.000 2.213 2205 M HA -0.028 4.452 4.480 -0.001 0.000 0.263 2205 M C 2.223 178.266 176.300 -0.428 0.000 1.062 2205 M CA 1.507 56.373 55.300 -0.724 0.000 1.105 2205 M CB -1.119 30.570 32.600 -1.518 0.000 1.385 2205 M HN 0.181 nan 8.290 nan 0.000 0.417 2206 C N 1.352 120.486 119.300 -0.276 0.000 2.518 2206 C HA 0.160 4.620 4.460 -0.001 0.000 0.279 2206 C C 3.310 178.288 174.990 -0.020 0.000 1.279 2206 C CA 0.937 59.873 59.018 -0.138 0.000 1.703 2206 C CB -1.226 26.465 27.740 -0.082 0.000 2.072 2206 C HN 0.766 nan 8.230 nan 0.000 0.487 2207 A N 1.238 124.085 122.820 0.046 0.000 1.978 2207 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 2207 A C 2.137 179.837 177.584 0.194 0.000 1.170 2207 A CA 2.295 54.437 52.037 0.176 0.000 0.636 2207 A CB -0.690 18.500 19.000 0.316 0.000 0.810 2207 A HN 0.729 nan 8.150 nan 0.000 0.448 2208 S N -1.703 113.998 115.700 0.002 0.000 2.605 2208 S HA 0.175 4.644 4.470 -0.001 0.000 0.217 2208 S C 0.843 175.413 174.600 -0.051 0.000 0.958 2208 S CA 0.267 58.383 58.200 -0.139 0.000 0.919 2208 S CB 0.042 62.923 63.200 -0.530 0.000 0.780 2208 S HN 0.660 nan 8.310 nan 0.000 0.507 2209 Q N 0.230 120.020 119.800 -0.017 0.000 2.086 2209 Q HA 0.357 4.696 4.340 -0.001 0.000 0.220 2209 Q C 0.744 176.766 176.000 0.036 0.000 0.792 2209 Q CA 0.034 55.841 55.803 0.007 0.000 1.062 2209 Q CB 1.026 29.755 28.738 -0.014 0.000 1.198 2209 Q HN 0.613 nan 8.270 nan 0.000 0.466 2210 G N 1.426 110.259 108.800 0.054 0.000 2.153 2210 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 2210 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 2210 G C -0.048 174.898 174.900 0.076 0.000 0.994 2210 G CA 0.147 45.286 45.100 0.065 0.000 0.698 2210 G HN 0.265 nan 8.290 nan 0.000 0.521 2211 L N -0.175 121.098 121.223 0.083 0.000 2.322 2211 L HA 0.604 4.944 4.340 -0.001 0.000 0.279 2211 L C 1.041 177.994 176.870 0.139 0.000 1.036 2211 L CA -1.052 53.871 54.840 0.138 0.000 0.807 2211 L CB 1.225 43.403 42.059 0.197 0.000 1.226 2211 L HN 0.041 nan 8.230 nan 0.000 0.433 2212 R N 1.950 122.541 120.500 0.151 0.000 2.308 2212 R HA 0.708 5.047 4.340 -0.001 0.000 0.305 2212 R C -0.615 175.785 176.300 0.168 0.000 1.053 2212 R CA -0.362 55.812 56.100 0.123 0.000 0.957 2212 R CB 1.395 31.741 30.300 0.078 0.000 1.022 2212 R HN 0.733 nan 8.270 nan 0.000 0.461 2213 A N 1.620 124.515 122.820 0.126 0.000 2.449 2213 A HA 0.804 5.123 4.320 -0.001 0.000 0.302 2213 A C -0.701 176.928 177.584 0.075 0.000 1.048 2213 A CA -0.636 51.477 52.037 0.126 0.000 0.708 2213 A CB 2.178 21.230 19.000 0.087 0.000 1.274 2213 A HN 0.760 nan 8.150 nan 0.000 0.410 2214 G N -0.313 108.526 108.800 0.066 0.000 2.642 2214 G HA2 0.705 4.665 3.960 -0.001 0.000 0.293 2214 G HA3 0.705 4.665 3.960 -0.001 0.000 0.293 2214 G C -1.260 173.659 174.900 0.032 0.000 1.341 2214 G CA -0.552 44.568 45.100 0.034 0.000 0.916 2214 G HN 1.256 nan 8.290 nan 0.000 0.474 2215 M N 1.450 121.061 119.600 0.017 0.000 2.238 2215 M HA 0.695 5.175 4.480 -0.001 0.000 0.278 2215 M C -1.914 174.391 176.300 0.009 0.000 1.040 2215 M CA -0.810 54.499 55.300 0.016 0.000 0.969 2215 M CB 1.793 34.401 32.600 0.013 0.000 1.694 2215 M HN 0.835 nan 8.290 nan 0.000 0.472 2216 V N 3.932 123.853 119.914 0.011 0.000 2.971 2216 V HA 1.061 5.180 4.120 -0.001 0.000 0.309 2216 V C -1.774 174.329 176.094 0.015 0.000 1.130 2216 V CA 0.219 62.524 62.300 0.009 0.000 0.964 2216 V CB 2.096 33.920 31.823 0.003 0.000 1.029 2216 V HN 1.310 nan 8.190 nan 0.000 0.427 2217 A N 3.380 126.211 122.820 0.018 0.000 2.574 2217 A HA 0.890 5.210 4.320 -0.001 0.000 0.297 2217 A C -0.304 177.299 177.584 0.030 0.000 1.062 2217 A CA -0.123 51.928 52.037 0.023 0.000 0.686 2217 A CB 1.769 20.782 19.000 0.022 0.000 1.285 2217 A HN 1.689 nan 8.150 nan 0.000 0.403 2218 G N 0.074 108.894 108.800 0.033 0.000 2.356 2218 G HA2 0.528 4.488 3.960 -0.001 0.000 0.298 2218 G HA3 0.528 4.488 3.960 -0.001 0.000 0.298 2218 G C -0.498 174.423 174.900 0.036 0.000 1.145 2218 G CA -0.349 44.775 45.100 0.041 0.000 0.850 2218 G HN 0.948 nan 8.290 nan 0.000 0.487 2219 V N 3.546 123.484 119.914 0.039 0.000 2.427 2219 V HA 0.111 4.231 4.120 -0.001 0.000 0.268 2219 V C 1.272 177.382 176.094 0.026 0.000 1.046 2219 V CA -0.017 62.301 62.300 0.029 0.000 0.970 2219 V CB 0.765 32.603 31.823 0.025 0.000 1.001 2219 V HN 0.770 nan 8.190 nan 0.000 0.476 2220 I N 3.332 123.919 120.570 0.028 0.000 4.057 2220 I HA 0.523 4.692 4.170 -0.001 0.000 0.334 2220 I C 0.228 176.362 176.117 0.029 0.000 1.308 2220 I CA 0.316 61.633 61.300 0.028 0.000 1.125 2220 I CB 0.907 38.928 38.000 0.034 0.000 1.034 2220 I HN 0.406 nan 8.210 nan 0.000 0.401 2221 V N 1.204 121.132 119.914 0.024 0.000 3.098 2221 V HA 0.388 4.508 4.120 -0.001 0.000 0.294 2221 V C -1.766 174.333 176.094 0.009 0.000 1.351 2221 V CA -0.644 61.669 62.300 0.021 0.000 0.999 2221 V CB 2.320 34.160 31.823 0.029 0.000 1.104 2221 V HN 0.352 nan 8.190 nan 0.000 0.438 2222 N N 4.889 123.592 118.700 0.005 0.000 2.437 2222 N HA 0.365 5.104 4.740 -0.001 0.000 0.259 2222 N C 0.579 176.094 175.510 0.008 0.000 0.983 2222 N CA -0.544 52.503 53.050 -0.005 0.000 0.937 2222 N CB 1.548 40.027 38.487 -0.014 0.000 1.122 2222 N HN 0.593 nan 8.380 nan 0.000 0.499 2223 R N 1.086 121.595 120.500 0.015 0.000 2.316 2223 R HA -0.028 4.312 4.340 -0.001 0.000 0.202 2223 R C 1.378 177.702 176.300 0.040 0.000 1.029 2223 R CA 0.707 56.828 56.100 0.036 0.000 1.018 2223 R CB -0.625 29.720 30.300 0.075 0.000 0.888 2223 R HN 0.682 nan 8.270 nan 0.000 0.471 2224 T N -3.105 111.464 114.554 0.024 0.000 3.118 2224 T HA 0.008 4.357 4.350 -0.001 0.000 0.260 2224 T C 1.498 176.213 174.700 0.025 0.000 1.139 2224 T CA 0.669 62.784 62.100 0.025 0.000 1.085 2224 T CB 0.223 69.100 68.868 0.014 0.000 0.934 2224 T HN 0.209 nan 8.240 nan 0.000 0.518 2225 Q N -0.477 119.337 119.800 0.024 0.000 2.369 2225 Q HA 0.395 4.735 4.340 -0.001 0.000 0.254 2225 Q C 0.324 176.341 176.000 0.030 0.000 0.858 2225 Q CA 0.044 55.861 55.803 0.024 0.000 0.961 2225 Q CB 0.939 29.688 28.738 0.019 0.000 1.119 2225 Q HN 0.489 nan 8.270 nan 0.000 0.538 2226 Q N -1.158 118.662 119.800 0.034 0.000 2.594 2226 Q HA 0.149 4.488 4.340 -0.001 0.000 0.278 2226 Q C -0.766 175.257 176.000 0.038 0.000 0.961 2226 Q CA -0.124 55.702 55.803 0.038 0.000 0.844 2226 Q CB 1.724 30.483 28.738 0.034 0.000 1.475 2226 Q HN 0.018 nan 8.270 nan 0.000 0.389 2227 E N 0.737 120.966 120.200 0.048 0.000 2.201 2227 E HA 0.135 4.485 4.350 -0.001 0.000 0.193 2227 E C 0.116 176.743 176.600 0.044 0.000 0.957 2227 E CA 0.462 56.883 56.400 0.034 0.000 0.858 2227 E CB 0.725 30.465 29.700 0.067 0.000 0.816 2227 E HN 0.319 nan 8.360 nan 0.000 0.475 2228 I N 2.683 123.304 120.570 0.084 0.000 2.354 2228 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 2228 I C -2.364 173.806 176.117 0.087 0.000 0.989 2228 I CA -3.160 58.210 61.300 0.118 0.000 1.188 2228 I CB 0.698 38.781 38.000 0.137 0.000 1.342 2228 I HN -0.219 nan 8.210 nan 0.000 0.457 2229 P HA 0.084 nan 4.420 nan 0.000 0.266 2229 P C 0.022 177.352 177.300 0.050 0.000 1.195 2229 P CA -0.062 63.077 63.100 0.066 0.000 0.768 2229 P CB 0.496 32.241 31.700 0.074 0.000 0.838 2240 H N 2.071 121.133 119.070 -0.013 0.000 2.357 2240 H HA 0.329 4.885 4.556 -0.001 0.000 0.301 2240 H C 2.255 177.574 175.328 -0.015 0.000 1.082 2240 H CA 1.785 57.824 56.048 -0.014 0.000 1.342 2240 H CB -0.518 29.237 29.762 -0.011 0.000 1.389 2240 H HN 0.500 nan 8.280 nan 0.000 0.511 2241 A N 0.066 122.956 122.820 0.116 0.000 1.898 2241 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 2241 A C 2.768 180.368 177.584 0.027 0.000 1.181 2241 A CA 1.577 53.643 52.037 0.049 0.000 0.620 2241 A CB -0.803 18.221 19.000 0.040 0.000 0.819 2241 A HN 0.241 nan 8.150 nan 0.000 0.442 2242 V N -0.086 119.844 119.914 0.028 0.000 2.343 2242 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 2242 V C 2.482 178.580 176.094 0.006 0.000 1.051 2242 V CA 2.440 64.745 62.300 0.009 0.000 1.036 2242 V CB -0.677 31.145 31.823 -0.003 0.000 0.654 2242 V HN 0.540 nan 8.190 nan 0.000 0.451 2243 K N -0.256 120.156 120.400 0.021 0.000 2.063 2243 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 2243 K C 1.935 178.529 176.600 -0.010 0.000 1.048 2243 K CA 1.582 57.876 56.287 0.011 0.000 0.928 2243 K CB -0.289 32.233 32.500 0.036 0.000 0.713 2243 K HN 0.414 nan 8.250 nan 0.000 0.442 2244 I N -0.517 120.044 120.570 -0.016 0.000 2.233 2244 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 2244 I C 2.146 178.248 176.117 -0.025 0.000 1.093 2244 I CA 0.720 62.000 61.300 -0.033 0.000 1.380 2244 I CB -0.170 37.804 38.000 -0.043 0.000 1.067 2244 I HN -0.004 nan 8.210 nan 0.000 0.413 2245 V N 0.463 120.369 119.914 -0.014 0.000 2.407 2245 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 2245 V C 2.388 178.473 176.094 -0.014 0.000 1.055 2245 V CA 1.750 64.043 62.300 -0.011 0.000 1.049 2245 V CB 0.078 31.900 31.823 -0.002 0.000 0.662 2245 V HN 0.217 nan 8.190 nan 0.000 0.455 2246 V N 0.043 119.948 119.914 -0.014 0.000 2.358 2246 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 2246 V C 2.511 178.594 176.094 -0.019 0.000 1.047 2246 V CA 2.254 64.545 62.300 -0.015 0.000 1.035 2246 V CB -0.648 31.166 31.823 -0.015 0.000 0.658 2246 V HN 0.687 nan 8.190 nan 0.000 0.452 2247 E N 0.842 121.029 120.200 -0.023 0.000 2.150 2247 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 2247 E C 2.065 178.646 176.600 -0.030 0.000 0.985 2247 E CA 1.517 57.901 56.400 -0.027 0.000 0.814 2247 E CB -0.397 29.284 29.700 -0.032 0.000 0.752 2247 E HN 0.498 nan 8.360 nan 0.000 0.466 2248 A N 0.907 123.708 122.820 -0.032 0.000 1.898 2248 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 2248 A C 2.472 180.036 177.584 -0.032 0.000 1.181 2248 A CA 1.868 53.883 52.037 -0.036 0.000 0.620 2248 A CB -1.062 17.916 19.000 -0.037 0.000 0.819 2248 A HN 0.385 nan 8.150 nan 0.000 0.442 2249 A N -0.184 122.620 122.820 -0.027 0.000 1.917 2249 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 2249 A C 2.217 179.785 177.584 -0.027 0.000 1.182 2249 A CA 2.037 54.057 52.037 -0.027 0.000 0.633 2249 A CB -0.533 18.453 19.000 -0.023 0.000 0.819 2249 A HN 0.540 nan 8.150 nan 0.000 0.448 2250 R N -0.638 119.848 120.500 -0.024 0.000 2.103 2250 R HA -0.135 4.205 4.340 -0.001 0.000 0.242 2250 R C 2.263 178.549 176.300 -0.024 0.000 1.142 2250 R CA 1.899 57.986 56.100 -0.022 0.000 0.960 2250 R CB -0.190 30.098 30.300 -0.020 0.000 0.858 2250 R HN 0.532 nan 8.270 nan 0.000 0.439 2251 R N -0.460 120.023 120.500 -0.028 0.000 2.276 2251 R HA 0.033 4.372 4.340 -0.001 0.000 0.203 2251 R C 1.426 177.708 176.300 -0.030 0.000 1.017 2251 R CA 0.614 56.696 56.100 -0.030 0.000 1.010 2251 R CB 0.166 30.443 30.300 -0.039 0.000 0.900 2251 R HN 0.244 nan 8.270 nan 0.000 0.469 2252 L N 0.270 121.475 121.223 -0.031 0.000 2.640 2252 L HA 0.208 4.548 4.340 -0.001 0.000 0.230 2252 L C 0.444 177.298 176.870 -0.027 0.000 1.123 2252 L CA -0.208 54.614 54.840 -0.030 0.000 0.900 2252 L CB 0.203 42.242 42.059 -0.033 0.000 1.146 2252 L HN 0.080 nan 8.230 nan 0.000 0.484 2253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 2253 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 2253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 2253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 2253 L HN 0.000 nan 8.230 nan 0.000 0.502