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 2p3v_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MDRLDFSIKL LRKVGHLLMI HWGRVDNVEK KTGFKDIVTE IDREAQRMIV DATA SEQUENCE DEIRKFFPDE NIMAEEGIFE KGDRLWIIDP IDGTINFVHG LPNFSISLAY DATA SEQUENCE VENGEVKLGV VHAPALNETL YAEEGSGAFF NGERIRVSEN ASLEECVGST DATA SEQUENCE GSYVDFTGKF IERMEKRTRR IRILGSAALN AAYVGAGRVD FFVTWRINPW DATA SEQUENCE DIAAGLIIVK EAGGMVTDFS GKEANAFSKN FIFSNGLIHD EVVKVVNEVV DATA SEQUENCE EEIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.312 176.300 0.020 0.000 1.140 2001 M CA 0.000 55.303 55.300 0.006 0.000 0.988 2001 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2002 D N -0.454 119.971 120.400 0.042 0.000 3.194 2002 D HA 0.304 4.946 4.640 0.003 0.000 0.290 2002 D C 1.570 177.950 176.300 0.132 0.000 1.280 2002 D CA 0.888 54.930 54.000 0.069 0.000 1.058 2002 D CB 0.524 41.360 40.800 0.060 0.000 1.241 2002 D HN 0.433 nan 8.370 nan 0.000 0.421 2003 R N -0.153 120.412 120.500 0.108 0.000 2.090 2003 R HA 0.079 4.420 4.340 0.003 0.000 0.228 2003 R C 2.103 178.519 176.300 0.193 0.000 1.110 2003 R CA 0.698 56.885 56.100 0.145 0.000 0.973 2003 R CB -0.215 30.014 30.300 -0.120 0.000 0.869 2003 R HN 0.219 nan 8.270 nan 0.000 0.440 2004 L N 1.140 122.414 121.223 0.085 0.000 2.044 2004 L HA -0.116 4.225 4.340 0.003 0.000 0.205 2004 L C 1.633 178.487 176.870 -0.026 0.000 1.075 2004 L CA 1.969 56.831 54.840 0.037 0.000 0.747 2004 L CB -0.474 41.593 42.059 0.013 0.000 0.903 2004 L HN 0.015 nan 8.230 nan 0.000 0.435 2005 D N -1.322 119.067 120.400 -0.017 0.000 2.117 2005 D HA -0.291 4.351 4.640 0.003 0.000 0.197 2005 D C 2.072 178.350 176.300 -0.038 0.000 0.987 2005 D CA 1.441 55.399 54.000 -0.070 0.000 0.829 2005 D CB -0.263 40.513 40.800 -0.040 0.000 0.961 2005 D HN 0.401 nan 8.370 nan 0.000 0.460 2006 F N 0.762 120.662 119.950 -0.083 0.000 2.095 2006 F HA -0.185 4.344 4.527 0.002 0.000 0.298 2006 F C 2.369 178.116 175.800 -0.088 0.000 1.104 2006 F CA 1.736 59.676 58.000 -0.099 0.000 1.232 2006 F CB -0.545 38.444 39.000 -0.019 0.000 0.987 2006 F HN -0.122 nan 8.300 nan 0.000 0.475 2007 S N 1.093 116.805 115.700 0.020 0.000 2.368 2007 S HA -0.163 4.309 4.470 0.003 0.000 0.225 2007 S C 2.089 176.558 174.600 -0.220 0.000 1.030 2007 S CA 1.648 59.804 58.200 -0.072 0.000 0.999 2007 S CB -0.561 62.751 63.200 0.185 0.000 0.844 2007 S HN 0.438 nan 8.310 nan 0.000 0.459 2008 I N 1.338 121.764 120.570 -0.239 0.000 2.179 2008 I HA -0.224 3.947 4.170 0.003 0.000 0.242 2008 I C 2.389 178.307 176.117 -0.332 0.000 1.088 2008 I CA 1.280 62.389 61.300 -0.319 0.000 1.357 2008 I CB -0.254 37.492 38.000 -0.424 0.000 1.051 2008 I HN 0.210 nan 8.210 nan 0.000 0.409 2009 K N 0.212 120.424 120.400 -0.314 0.000 2.057 2009 K HA -0.182 4.140 4.320 0.003 0.000 0.206 2009 K C 2.082 178.484 176.600 -0.329 0.000 1.050 2009 K CA 1.161 57.273 56.287 -0.292 0.000 0.935 2009 K CB -0.290 32.061 32.500 -0.248 0.000 0.715 2009 K HN 0.124 nan 8.250 nan 0.000 0.439 2010 L N 1.570 122.520 121.223 -0.456 0.000 2.017 2010 L HA -0.154 4.188 4.340 0.003 0.000 0.208 2010 L C 1.871 178.568 176.870 -0.287 0.000 1.073 2010 L CA 1.599 56.176 54.840 -0.439 0.000 0.745 2010 L CB -0.374 41.271 42.059 -0.690 0.000 0.894 2010 L HN 0.139 nan 8.230 nan 0.000 0.432 2011 L N -0.972 120.082 121.223 -0.281 0.000 2.083 2011 L HA -0.190 4.151 4.340 0.003 0.000 0.209 2011 L C 2.769 179.452 176.870 -0.311 0.000 1.083 2011 L CA 1.303 56.013 54.840 -0.215 0.000 0.752 2011 L CB -0.586 41.378 42.059 -0.158 0.000 0.899 2011 L HN 0.294 nan 8.230 nan 0.000 0.433 2012 R N 0.163 120.365 120.500 -0.497 0.000 2.096 2012 R HA -0.192 4.149 4.340 0.003 0.000 0.235 2012 R C 2.344 178.476 176.300 -0.280 0.000 1.127 2012 R CA 1.357 57.115 56.100 -0.570 0.000 0.968 2012 R CB -0.176 29.854 30.300 -0.451 0.000 0.861 2012 R HN 0.287 nan 8.270 nan 0.000 0.440 2013 K N 0.733 121.045 120.400 -0.147 0.000 2.001 2013 K HA -0.110 4.212 4.320 0.003 0.000 0.208 2013 K C 1.875 178.485 176.600 0.017 0.000 1.048 2013 K CA 1.448 57.742 56.287 0.011 0.000 0.932 2013 K CB 0.031 32.508 32.500 -0.038 0.000 0.715 2013 K HN -0.018 nan 8.250 nan 0.000 0.437 2014 V N 1.113 121.001 119.914 -0.043 0.000 2.594 2014 V HA -0.161 3.961 4.120 0.003 0.000 0.253 2014 V C 2.399 178.504 176.094 0.018 0.000 1.069 2014 V CA 1.946 64.243 62.300 -0.006 0.000 1.082 2014 V CB -0.906 30.899 31.823 -0.029 0.000 0.680 2014 V HN 0.630 nan 8.190 nan 0.000 0.469 2015 G N -0.789 107.996 108.800 -0.025 0.000 2.450 2015 G HA2 -0.270 3.692 3.960 0.003 0.000 0.220 2015 G HA3 -0.270 3.692 3.960 0.003 0.000 0.220 2015 G C 1.365 176.247 174.900 -0.030 0.000 1.130 2015 G CA 0.882 45.982 45.100 0.000 0.000 0.760 2015 G HN 0.583 nan 8.290 nan 0.000 0.557 2016 H N -0.439 118.692 119.070 0.102 0.000 2.389 2016 H HA 0.004 4.561 4.556 0.002 0.000 0.299 2016 H C 2.499 177.884 175.328 0.095 0.000 1.081 2016 H CA 1.183 57.285 56.048 0.089 0.000 1.345 2016 H CB -0.364 29.430 29.762 0.053 0.000 1.393 2016 H HN 0.349 nan 8.280 nan 0.000 0.520 2017 L N 0.954 122.293 121.223 0.194 0.000 2.083 2017 L HA -0.124 4.218 4.340 0.003 0.000 0.209 2017 L C 2.126 179.131 176.870 0.225 0.000 1.083 2017 L CA 1.302 56.243 54.840 0.167 0.000 0.752 2017 L CB -0.692 41.448 42.059 0.134 0.000 0.899 2017 L HN 0.115 nan 8.230 nan 0.000 0.433 2018 L N -1.547 119.819 121.223 0.238 0.000 2.156 2018 L HA -0.142 4.199 4.340 0.003 0.000 0.208 2018 L C 2.457 179.621 176.870 0.490 0.000 1.095 2018 L CA 0.547 55.613 54.840 0.376 0.000 0.770 2018 L CB -0.547 41.688 42.059 0.294 0.000 0.914 2018 L HN 0.314 nan 8.230 nan 0.000 0.439 2019 M N -0.216 119.584 119.600 0.334 0.000 2.159 2019 M HA -0.178 4.303 4.480 0.003 0.000 0.263 2019 M C 2.351 178.803 176.300 0.253 0.000 1.063 2019 M CA 1.713 57.209 55.300 0.327 0.000 1.110 2019 M CB -0.787 31.971 32.600 0.264 0.000 1.374 2019 M HN 0.205 nan 8.290 nan 0.000 0.411 2020 I N -0.516 120.115 120.570 0.101 0.000 2.151 2020 I HA -0.350 3.821 4.170 0.003 0.000 0.243 2020 I C 2.128 178.130 176.117 -0.192 0.000 1.080 2020 I CA 1.357 62.579 61.300 -0.130 0.000 1.339 2020 I CB -0.575 37.186 38.000 -0.399 0.000 1.039 2020 I HN 0.371 nan 8.210 nan 0.000 0.409 2021 H N -1.929 117.266 119.070 0.208 0.000 2.575 2021 H HA -0.016 4.542 4.556 0.003 0.000 0.267 2021 H C 0.198 175.509 175.328 -0.027 0.000 0.966 2021 H CA -0.426 55.713 56.048 0.153 0.000 1.165 2021 H CB -0.290 29.623 29.762 0.252 0.000 1.433 2021 H HN 0.324 nan 8.280 nan 0.000 0.544 2022 W N 3.237 124.366 121.300 -0.286 0.000 2.520 2022 W HA 0.164 4.826 4.660 0.003 0.000 0.337 2022 W C 1.147 177.370 176.519 -0.493 0.000 1.406 2022 W CA 1.462 58.322 57.345 -0.807 0.000 1.318 2022 W CB -0.422 28.829 29.460 -0.349 0.000 1.338 2022 W HN 0.483 nan 8.180 nan 0.000 0.570 2023 G N 4.896 113.336 108.800 -0.600 0.000 2.162 2023 G HA2 -0.311 3.651 3.960 0.003 0.000 0.260 2023 G HA3 -0.311 3.651 3.960 0.003 0.000 0.260 2023 G C 0.806 175.531 174.900 -0.291 0.000 0.976 2023 G CA 0.250 45.056 45.100 -0.491 0.000 0.655 2023 G HN 0.554 nan 8.290 nan 0.000 0.533 2024 R N -0.224 120.160 120.500 -0.192 0.000 2.711 2024 R HA 0.339 4.681 4.340 0.003 0.000 0.350 2024 R C -0.229 176.070 176.300 -0.001 0.000 1.146 2024 R CA -0.230 55.820 56.100 -0.083 0.000 1.190 2024 R CB 1.174 31.448 30.300 -0.044 0.000 1.312 2024 R HN 0.200 nan 8.270 nan 0.000 0.635 2025 V N 1.832 121.734 119.914 -0.019 0.000 2.368 2025 V HA 0.034 4.156 4.120 0.003 0.000 0.266 2025 V C 1.121 177.213 176.094 -0.004 0.000 1.045 2025 V CA -0.126 62.193 62.300 0.032 0.000 0.899 2025 V CB 1.268 33.141 31.823 0.083 0.000 1.006 2025 V HN 0.288 nan 8.190 nan 0.000 0.470 2026 D N 3.586 123.986 120.400 0.000 0.000 2.095 2026 D HA -0.088 4.553 4.640 0.003 0.000 0.192 2026 D C 0.442 176.735 176.300 -0.012 0.000 0.990 2026 D CA 1.721 55.715 54.000 -0.010 0.000 0.836 2026 D CB 0.246 41.043 40.800 -0.005 0.000 0.979 2026 D HN 0.565 nan 8.370 nan 0.000 0.447 2027 N N -0.579 118.116 118.700 -0.007 0.000 2.362 2027 N HA 0.374 5.116 4.740 0.003 0.000 0.298 2027 N C -0.724 174.789 175.510 0.005 0.000 1.048 2027 N CA -0.608 52.440 53.050 -0.003 0.000 0.858 2027 N CB 2.694 41.178 38.487 -0.005 0.000 1.218 2027 N HN -0.090 nan 8.380 nan 0.000 0.488 2028 V N -1.317 118.606 119.914 0.015 0.000 2.656 2028 V HA 0.700 4.821 4.120 0.003 0.000 0.307 2028 V C -0.575 175.539 176.094 0.033 0.000 1.051 2028 V CA -0.924 61.394 62.300 0.030 0.000 0.893 2028 V CB 1.682 33.534 31.823 0.048 0.000 0.999 2028 V HN 0.758 nan 8.190 nan 0.000 0.426 2029 E N 3.419 123.638 120.200 0.032 0.000 2.207 2029 E HA 0.540 4.892 4.350 0.003 0.000 0.270 2029 E C -1.168 175.462 176.600 0.049 0.000 0.927 2029 E CA -1.076 55.345 56.400 0.035 0.000 0.799 2029 E CB 2.305 32.018 29.700 0.020 0.000 1.172 2029 E HN 0.693 nan 8.360 nan 0.000 0.404 2030 K N 2.659 123.093 120.400 0.057 0.000 2.250 2030 K HA 0.124 4.446 4.320 0.003 0.000 0.285 2030 K C 0.414 177.041 176.600 0.046 0.000 1.097 2030 K CA -0.255 56.072 56.287 0.067 0.000 0.913 2030 K CB 0.968 33.521 32.500 0.089 0.000 1.179 2030 K HN 0.457 nan 8.250 nan 0.000 0.462 2031 K N 0.651 121.076 120.400 0.041 0.000 1.987 2031 K HA -0.178 4.144 4.320 0.003 0.000 0.216 2031 K C 1.851 178.466 176.600 0.025 0.000 1.051 2031 K CA 2.411 58.717 56.287 0.032 0.000 0.942 2031 K CB 0.097 32.619 32.500 0.037 0.000 0.722 2031 K HN 0.678 nan 8.250 nan 0.000 0.444 2032 T N -3.777 110.788 114.554 0.018 0.000 3.004 2032 T HA 0.335 4.687 4.350 0.003 0.000 0.266 2032 T C 0.369 175.060 174.700 -0.015 0.000 0.986 2032 T CA 0.056 62.157 62.100 0.002 0.000 0.902 2032 T CB 1.282 70.147 68.868 -0.005 0.000 1.118 2032 T HN 0.287 nan 8.240 nan 0.000 0.522 2033 G N 0.967 109.757 108.800 -0.016 0.000 2.489 2033 G HA2 0.411 4.372 3.960 0.003 0.000 0.305 2033 G HA3 0.411 4.372 3.960 0.003 0.000 0.305 2033 G C -0.229 174.673 174.900 0.003 0.000 1.311 2033 G CA -0.338 44.727 45.100 -0.058 0.000 0.813 2033 G HN 0.266 nan 8.290 nan 0.000 0.480 2034 F N -0.549 119.428 119.950 0.046 0.000 2.615 2034 F HA 0.385 4.913 4.527 0.002 0.000 0.297 2034 F C 1.851 177.686 175.800 0.058 0.000 1.124 2034 F CA 0.489 58.519 58.000 0.050 0.000 1.451 2034 F CB 0.194 39.222 39.000 0.047 0.000 1.103 2034 F HN 0.236 nan 8.300 nan 0.000 0.569 2035 K N -0.034 120.281 120.400 -0.142 0.000 2.379 2035 K HA 0.004 4.326 4.320 0.003 0.000 0.194 2035 K C -0.351 176.268 176.600 0.032 0.000 1.031 2035 K CA 0.441 56.721 56.287 -0.011 0.000 1.037 2035 K CB -0.007 32.394 32.500 -0.165 0.000 0.824 2035 K HN 0.154 nan 8.250 nan 0.000 0.516 2036 D N 1.515 121.925 120.400 0.017 0.000 2.464 2036 D HA 0.204 4.845 4.640 0.003 0.000 0.243 2036 D C -0.566 175.772 176.300 0.063 0.000 1.104 2036 D CA -0.576 53.450 54.000 0.043 0.000 0.883 2036 D CB 0.441 41.253 40.800 0.021 0.000 1.050 2036 D HN 0.114 nan 8.370 nan 0.000 0.524 2037 I N 0.472 121.090 120.570 0.079 0.000 3.436 2037 I HA 0.870 5.042 4.170 0.003 0.000 0.296 2037 I C -1.095 175.053 176.117 0.053 0.000 1.143 2037 I CA -1.071 60.273 61.300 0.074 0.000 1.009 2037 I CB 1.975 40.032 38.000 0.096 0.000 1.301 2037 I HN 0.163 nan 8.210 nan 0.000 0.503 2038 V N 0.186 120.122 119.914 0.036 0.000 3.278 2038 V HA 0.655 4.776 4.120 0.003 0.000 0.288 2038 V C -0.981 175.110 176.094 -0.004 0.000 1.514 2038 V CA 0.504 62.804 62.300 0.001 0.000 1.051 2038 V CB 2.320 34.132 31.823 -0.018 0.000 1.163 2038 V HN 1.275 nan 8.190 nan 0.000 0.458 2039 T N -0.147 114.385 114.554 -0.037 0.000 2.838 2039 T HA 0.545 4.896 4.350 0.003 0.000 0.292 2039 T C 0.404 175.063 174.700 -0.069 0.000 1.113 2039 T CA -0.015 62.064 62.100 -0.035 0.000 1.008 2039 T CB 1.971 70.833 68.868 -0.010 0.000 1.259 2039 T HN 0.712 nan 8.240 nan 0.000 0.520 2040 E N -0.438 119.720 120.200 -0.070 0.000 2.418 2040 E HA 0.003 4.354 4.350 0.003 0.000 0.197 2040 E C 1.464 177.992 176.600 -0.119 0.000 1.026 2040 E CA 0.306 56.654 56.400 -0.087 0.000 0.862 2040 E CB -0.079 29.573 29.700 -0.079 0.000 0.799 2040 E HN 0.480 nan 8.360 nan 0.000 0.518 2041 I N 1.182 121.667 120.570 -0.141 0.000 2.500 2041 I HA -0.175 3.996 4.170 0.003 0.000 0.252 2041 I C 1.710 177.717 176.117 -0.185 0.000 1.142 2041 I CA 1.050 62.249 61.300 -0.169 0.000 1.451 2041 I CB -0.853 37.060 38.000 -0.145 0.000 1.093 2041 I HN 0.102 nan 8.210 nan 0.000 0.430 2042 D N 1.176 121.456 120.400 -0.201 0.000 2.104 2042 D HA -0.178 4.463 4.640 0.003 0.000 0.194 2042 D C 2.246 178.450 176.300 -0.159 0.000 0.994 2042 D CA 1.205 55.081 54.000 -0.206 0.000 0.830 2042 D CB 0.087 40.780 40.800 -0.178 0.000 0.959 2042 D HN 0.393 nan 8.370 nan 0.000 0.452 2043 R N 0.813 121.233 120.500 -0.132 0.000 2.073 2043 R HA -0.107 4.234 4.340 0.003 0.000 0.234 2043 R C 2.293 178.536 176.300 -0.094 0.000 1.134 2043 R CA 0.845 56.878 56.100 -0.112 0.000 0.952 2043 R CB -0.328 29.917 30.300 -0.092 0.000 0.850 2043 R HN 0.283 nan 8.270 nan 0.000 0.433 2044 E N 0.763 120.912 120.200 -0.085 0.000 2.106 2044 E HA -0.149 4.202 4.350 0.003 0.000 0.192 2044 E C 1.941 178.512 176.600 -0.048 0.000 0.984 2044 E CA 0.977 57.344 56.400 -0.056 0.000 0.806 2044 E CB 0.034 29.708 29.700 -0.044 0.000 0.750 2044 E HN 0.357 nan 8.360 nan 0.000 0.458 2045 A N 1.004 123.784 122.820 -0.068 0.000 1.873 2045 A HA -0.246 4.076 4.320 0.003 0.000 0.215 2045 A C 2.141 179.684 177.584 -0.069 0.000 1.186 2045 A CA 1.642 53.643 52.037 -0.061 0.000 0.616 2045 A CB -0.649 18.294 19.000 -0.095 0.000 0.823 2045 A HN 0.392 nan 8.150 nan 0.000 0.442 2046 Q N -0.398 119.346 119.800 -0.094 0.000 2.096 2046 Q HA -0.248 4.093 4.340 0.003 0.000 0.204 2046 Q C 2.315 178.269 176.000 -0.078 0.000 0.982 2046 Q CA 1.929 57.673 55.803 -0.099 0.000 0.850 2046 Q CB -0.194 28.461 28.738 -0.139 0.000 0.901 2046 Q HN 0.670 nan 8.270 nan 0.000 0.422 2047 R N -0.281 120.177 120.500 -0.070 0.000 2.105 2047 R HA -0.148 4.194 4.340 0.003 0.000 0.239 2047 R C 2.247 178.526 176.300 -0.034 0.000 1.135 2047 R CA 1.726 57.794 56.100 -0.053 0.000 0.967 2047 R CB -0.157 30.115 30.300 -0.046 0.000 0.861 2047 R HN 0.360 nan 8.270 nan 0.000 0.442 2048 M N 0.055 119.638 119.600 -0.029 0.000 2.117 2048 M HA -0.161 4.320 4.480 0.003 0.000 0.262 2048 M C 2.169 178.457 176.300 -0.020 0.000 1.065 2048 M CA 1.672 56.962 55.300 -0.016 0.000 1.114 2048 M CB -0.123 32.470 32.600 -0.012 0.000 1.361 2048 M HN 0.223 nan 8.290 nan 0.000 0.408 2049 I N -0.883 119.665 120.570 -0.036 0.000 2.163 2049 I HA -0.246 3.925 4.170 0.003 0.000 0.240 2049 I C 2.304 178.404 176.117 -0.027 0.000 1.081 2049 I CA 0.949 62.225 61.300 -0.041 0.000 1.353 2049 I CB -0.507 37.467 38.000 -0.043 0.000 1.054 2049 I HN 0.039 nan 8.210 nan 0.000 0.407 2050 V N 1.114 121.005 119.914 -0.037 0.000 2.252 2050 V HA -0.349 3.773 4.120 0.003 0.000 0.249 2050 V C 2.148 178.232 176.094 -0.017 0.000 1.056 2050 V CA 2.242 64.518 62.300 -0.040 0.000 1.022 2050 V CB -0.729 31.062 31.823 -0.053 0.000 0.641 2050 V HN 0.419 nan 8.190 nan 0.000 0.445 2051 D N -0.646 119.751 120.400 -0.005 0.000 2.149 2051 D HA -0.195 4.446 4.640 0.003 0.000 0.198 2051 D C 2.197 178.534 176.300 0.062 0.000 0.990 2051 D CA 1.556 55.564 54.000 0.013 0.000 0.839 2051 D CB -0.161 40.645 40.800 0.009 0.000 0.948 2051 D HN 0.521 nan 8.370 nan 0.000 0.460 2052 E N 0.328 120.589 120.200 0.101 0.000 2.072 2052 E HA -0.055 4.297 4.350 0.003 0.000 0.191 2052 E C 2.192 179.021 176.600 0.381 0.000 0.985 2052 E CA 0.549 57.101 56.400 0.254 0.000 0.801 2052 E CB -0.210 29.593 29.700 0.171 0.000 0.750 2052 E HN 0.272 nan 8.360 nan 0.000 0.452 2053 I N 0.338 121.018 120.570 0.184 0.000 2.179 2053 I HA -0.270 3.902 4.170 0.003 0.000 0.242 2053 I C 2.347 178.485 176.117 0.035 0.000 1.088 2053 I CA 0.858 62.153 61.300 -0.009 0.000 1.357 2053 I CB -0.279 37.478 38.000 -0.405 0.000 1.051 2053 I HN 0.062 nan 8.210 nan 0.000 0.409 2054 R N 1.020 121.527 120.500 0.011 0.000 2.103 2054 R HA -0.215 4.127 4.340 0.003 0.000 0.242 2054 R C 2.154 178.446 176.300 -0.014 0.000 1.142 2054 R CA 1.345 57.448 56.100 0.005 0.000 0.960 2054 R CB -0.775 29.520 30.300 -0.008 0.000 0.858 2054 R HN 0.428 nan 8.270 nan 0.000 0.439 2055 K N -0.196 120.194 120.400 -0.018 0.000 2.026 2055 K HA -0.120 4.202 4.320 0.003 0.000 0.208 2055 K C 1.703 178.052 176.600 -0.419 0.000 1.048 2055 K CA 1.516 57.676 56.287 -0.213 0.000 0.929 2055 K CB -0.063 32.273 32.500 -0.274 0.000 0.713 2055 K HN 0.057 nan 8.250 nan 0.000 0.439 2056 F N -0.872 118.950 119.950 -0.213 0.000 2.698 2056 F HA 0.157 4.686 4.527 0.003 0.000 0.295 2056 F C 0.274 175.515 175.800 -0.932 0.000 1.124 2056 F CA 0.156 57.814 58.000 -0.570 0.000 1.426 2056 F CB 0.458 39.004 39.000 -0.757 0.000 1.120 2056 F HN -0.122 nan 8.300 nan 0.000 0.583 2057 F N 0.383 120.283 119.950 -0.084 0.000 2.593 2057 F HA 0.316 4.844 4.527 0.002 0.000 0.336 2057 F C -1.750 174.028 175.800 -0.037 0.000 1.491 2057 F CA -2.028 55.939 58.000 -0.055 0.000 1.114 2057 F CB 0.173 39.140 39.000 -0.056 0.000 1.468 2057 F HN -0.261 nan 8.300 nan 0.000 0.579 2058 P HA -0.194 nan 4.420 nan 0.000 0.216 2058 P C 0.481 177.823 177.300 0.070 0.000 1.150 2058 P CA 1.695 64.813 63.100 0.030 0.000 0.843 2058 P CB 0.430 32.114 31.700 -0.026 0.000 0.787 2059 D N -0.549 119.911 120.400 0.099 0.000 2.328 2059 D HA 0.074 4.716 4.640 0.003 0.000 0.221 2059 D C 0.672 177.067 176.300 0.159 0.000 1.072 2059 D CA 0.279 54.343 54.000 0.107 0.000 0.850 2059 D CB 0.364 41.215 40.800 0.086 0.000 0.922 2059 D HN 0.414 nan 8.370 nan 0.000 0.516 2060 E N 0.881 121.217 120.200 0.228 0.000 2.314 2060 E HA 0.242 4.593 4.350 0.003 0.000 0.262 2060 E C 0.188 176.945 176.600 0.261 0.000 1.093 2060 E CA -0.568 56.017 56.400 0.308 0.000 0.908 2060 E CB 1.100 31.112 29.700 0.520 0.000 1.091 2060 E HN -0.017 nan 8.360 nan 0.000 0.425 2061 N N 1.032 119.903 118.700 0.285 0.000 2.492 2061 N HA 0.407 5.149 4.740 0.003 0.000 0.289 2061 N C -0.589 175.086 175.510 0.275 0.000 1.133 2061 N CA -0.266 52.915 53.050 0.219 0.000 0.961 2061 N CB 1.446 40.029 38.487 0.161 0.000 1.186 2061 N HN 0.295 nan 8.380 nan 0.000 0.493 2062 I N 1.380 122.056 120.570 0.177 0.000 2.465 2062 I HA 0.379 4.551 4.170 0.003 0.000 0.291 2062 I C -0.316 175.861 176.117 0.101 0.000 1.014 2062 I CA -0.466 60.929 61.300 0.157 0.000 1.093 2062 I CB 2.053 40.093 38.000 0.068 0.000 1.267 2062 I HN 0.271 nan 8.210 nan 0.000 0.431 2063 M N 6.103 125.774 119.600 0.118 0.000 2.263 2063 M HA 0.778 5.260 4.480 0.003 0.000 0.295 2063 M C -1.572 174.749 176.300 0.035 0.000 1.028 2063 M CA -0.270 55.086 55.300 0.093 0.000 0.921 2063 M CB 1.909 34.627 32.600 0.196 0.000 1.601 2063 M HN 0.742 nan 8.290 nan 0.000 0.440 2064 A N 3.041 125.762 122.820 -0.164 0.000 2.435 2064 A HA 0.442 4.764 4.320 0.003 0.000 0.296 2064 A C 0.368 177.510 177.584 -0.738 0.000 1.147 2064 A CA -0.499 51.338 52.037 -0.333 0.000 0.775 2064 A CB 1.451 20.234 19.000 -0.362 0.000 1.340 2064 A HN 0.978 nan 8.150 nan 0.000 0.427 2065 E N 0.051 119.492 120.200 -1.265 0.000 2.171 2065 E HA -0.177 4.175 4.350 0.003 0.000 0.197 2065 E C 0.511 176.475 176.600 -1.060 0.000 0.997 2065 E CA 1.947 56.980 56.400 -2.277 0.000 0.810 2065 E CB 0.074 28.853 29.700 -1.535 0.000 0.738 2065 E HN 0.636 nan 8.360 nan 0.000 0.467 2066 E N -3.154 116.652 120.200 -0.657 0.000 2.447 2066 E HA 0.320 4.672 4.350 0.003 0.000 0.279 2066 E C 0.801 177.063 176.600 -0.564 0.000 1.053 2066 E CA -0.385 55.789 56.400 -0.377 0.000 0.840 2066 E CB 0.408 29.990 29.700 -0.196 0.000 1.409 2066 E HN 0.136 nan 8.360 nan 0.000 0.461 2067 G N 0.282 108.815 108.800 -0.446 0.000 2.609 2067 G HA2 -0.324 3.637 3.960 0.003 0.000 0.235 2067 G HA3 -0.324 3.637 3.960 0.003 0.000 0.235 2067 G C 0.115 174.660 174.900 -0.593 0.000 1.177 2067 G CA 0.803 45.662 45.100 -0.401 0.000 0.707 2067 G HN 0.767 nan 8.290 nan 0.000 0.513 2068 I N -0.097 119.899 120.570 -0.958 0.000 2.571 2068 I HA 0.701 4.873 4.170 0.003 0.000 0.289 2068 I C -1.280 174.348 176.117 -0.816 0.000 1.115 2068 I CA -1.389 59.513 61.300 -0.664 0.000 1.045 2068 I CB 1.334 39.160 38.000 -0.290 0.000 1.238 2068 I HN 0.095 nan 8.210 nan 0.000 0.424 2069 F N 5.493 125.459 119.950 0.027 0.000 2.623 2069 F HA 0.470 4.999 4.527 0.003 0.000 0.361 2069 F C 0.373 176.213 175.800 0.066 0.000 1.469 2069 F CA -0.673 57.362 58.000 0.058 0.000 1.126 2069 F CB -0.153 38.882 39.000 0.058 0.000 1.221 2069 F HN 0.310 nan 8.300 nan 0.000 0.536 2070 E N 1.380 121.689 120.200 0.181 0.000 2.392 2070 E HA 0.393 4.745 4.350 0.003 0.000 0.256 2070 E C -0.079 176.609 176.600 0.147 0.000 1.145 2070 E CA -0.500 55.990 56.400 0.150 0.000 0.929 2070 E CB 0.925 30.694 29.700 0.115 0.000 0.998 2070 E HN 0.039 nan 8.360 nan 0.000 0.442 2071 K N 0.237 120.708 120.400 0.119 0.000 2.426 2071 K HA 0.728 5.050 4.320 0.003 0.000 0.251 2071 K C -0.315 176.334 176.600 0.082 0.000 0.941 2071 K CA -0.742 55.606 56.287 0.101 0.000 0.808 2071 K CB 2.213 34.769 32.500 0.093 0.000 1.265 2071 K HN 0.779 nan 8.250 nan 0.000 0.432 2072 G N 0.776 109.614 108.800 0.063 0.000 2.316 2072 G HA2 0.039 4.000 3.960 0.003 0.000 0.296 2072 G HA3 0.039 4.000 3.960 0.003 0.000 0.296 2072 G C -0.425 174.488 174.900 0.021 0.000 1.399 2072 G CA -0.593 44.538 45.100 0.052 0.000 0.833 2072 G HN 0.351 nan 8.290 nan 0.000 0.565 2073 D N -0.059 120.355 120.400 0.024 0.000 2.117 2073 D HA -0.037 4.604 4.640 0.003 0.000 0.197 2073 D C 1.032 177.308 176.300 -0.040 0.000 0.987 2073 D CA 1.069 55.068 54.000 -0.002 0.000 0.829 2073 D CB 0.120 40.935 40.800 0.025 0.000 0.961 2073 D HN 0.371 nan 8.370 nan 0.000 0.460 2074 R N 0.463 120.976 120.500 0.022 0.000 2.275 2074 R HA 0.493 4.834 4.340 0.003 0.000 0.326 2074 R C -0.807 175.517 176.300 0.041 0.000 0.973 2074 R CA -0.644 55.474 56.100 0.031 0.000 0.854 2074 R CB 1.581 32.056 30.300 0.292 0.000 1.156 2074 R HN -0.046 nan 8.270 nan 0.000 0.487 2075 L N 2.767 123.859 121.223 -0.218 0.000 2.386 2075 L HA 0.566 4.907 4.340 0.003 0.000 0.271 2075 L C -1.689 175.094 176.870 -0.146 0.000 0.993 2075 L CA -0.561 54.251 54.840 -0.046 0.000 0.819 2075 L CB 1.488 43.524 42.059 -0.038 0.000 1.294 2075 L HN 0.484 nan 8.230 nan 0.000 0.414 2076 W N 5.932 127.260 121.300 0.046 0.000 2.475 2076 W HA 0.654 5.315 4.660 0.002 0.000 0.317 2076 W C -0.608 175.953 176.519 0.070 0.000 1.046 2076 W CA -0.301 57.095 57.345 0.085 0.000 1.215 2076 W CB 1.280 30.802 29.460 0.103 0.000 1.335 2076 W HN 0.226 nan 8.180 nan 0.000 0.471 2077 I N 5.515 126.238 120.570 0.255 0.000 2.339 2077 I HA 0.411 4.583 4.170 0.003 0.000 0.290 2077 I C -0.183 176.070 176.117 0.226 0.000 0.994 2077 I CA -0.764 60.672 61.300 0.227 0.000 1.191 2077 I CB 0.626 38.745 38.000 0.200 0.000 1.343 2077 I HN 0.193 nan 8.210 nan 0.000 0.458 2078 I N 5.057 125.732 120.570 0.175 0.000 2.603 2078 I HA 0.428 4.599 4.170 0.003 0.000 0.300 2078 I C -0.775 175.358 176.117 0.026 0.000 1.017 2078 I CA -0.562 60.798 61.300 0.100 0.000 1.098 2078 I CB 2.121 40.137 38.000 0.028 0.000 1.279 2078 I HN 0.427 nan 8.210 nan 0.000 0.437 2079 D N 6.687 127.105 120.400 0.030 0.000 2.358 2079 D HA 0.258 4.900 4.640 0.003 0.000 0.253 2079 D C -1.816 174.459 176.300 -0.042 0.000 1.288 2079 D CA -2.033 51.951 54.000 -0.027 0.000 0.950 2079 D CB 1.996 42.901 40.800 0.175 0.000 1.197 2079 D HN 0.143 nan 8.370 nan 0.000 0.550 2080 P HA -0.093 nan 4.420 nan 0.000 0.216 2080 P C 0.278 177.514 177.300 -0.107 0.000 1.153 2080 P CA 0.999 64.035 63.100 -0.107 0.000 0.858 2080 P CB 0.717 32.326 31.700 -0.151 0.000 0.789 2081 I N -0.330 120.169 120.570 -0.119 0.000 2.540 2081 I HA 0.241 4.413 4.170 0.003 0.000 0.280 2081 I C -0.568 175.538 176.117 -0.019 0.000 1.083 2081 I CA -0.706 60.526 61.300 -0.115 0.000 1.080 2081 I CB 1.980 39.776 38.000 -0.339 0.000 1.205 2081 I HN -0.238 nan 8.210 nan 0.000 0.459 2082 D N 6.171 126.603 120.400 0.054 0.000 2.411 2082 D HA 0.405 5.047 4.640 0.003 0.000 0.225 2082 D C 0.760 177.125 176.300 0.108 0.000 1.156 2082 D CA 0.420 54.471 54.000 0.085 0.000 0.874 2082 D CB 1.143 41.983 40.800 0.066 0.000 1.034 2082 D HN 0.913 nan 8.370 nan 0.000 0.502 2083 G N 2.902 111.771 108.800 0.114 0.000 2.338 2083 G HA2 -0.214 3.748 3.960 0.003 0.000 0.115 2083 G HA3 -0.214 3.748 3.960 0.003 0.000 0.115 2083 G C 1.098 176.101 174.900 0.171 0.000 1.053 2083 G CA 0.113 45.303 45.100 0.150 0.000 0.733 2083 G HN 0.461 nan 8.290 nan 0.000 0.482 2084 T N 0.815 115.434 114.554 0.109 0.000 2.699 2084 T HA -0.134 4.217 4.350 0.003 0.000 0.268 2084 T C 2.550 177.372 174.700 0.204 0.000 1.036 2084 T CA 1.603 63.763 62.100 0.101 0.000 1.147 2084 T CB -0.100 68.798 68.868 0.049 0.000 0.862 2084 T HN 0.492 nan 8.240 nan 0.000 0.446 2085 I N 1.251 121.933 120.570 0.187 0.000 2.226 2085 I HA -0.197 3.975 4.170 0.003 0.000 0.245 2085 I C 2.466 178.755 176.117 0.288 0.000 1.100 2085 I CA 0.965 62.405 61.300 0.233 0.000 1.374 2085 I CB -0.356 37.737 38.000 0.154 0.000 1.057 2085 I HN 0.186 nan 8.210 nan 0.000 0.413 2086 N N 0.826 119.672 118.700 0.243 0.000 2.084 2086 N HA -0.211 4.531 4.740 0.003 0.000 0.190 2086 N C 1.777 177.494 175.510 0.345 0.000 1.030 2086 N CA 1.293 54.515 53.050 0.286 0.000 0.849 2086 N CB -0.592 38.075 38.487 0.299 0.000 1.012 2086 N HN 0.269 nan 8.380 nan 0.000 0.423 2087 F N 1.647 121.651 119.950 0.090 0.000 2.091 2087 F HA -0.226 4.303 4.527 0.002 0.000 0.299 2087 F C 2.144 177.987 175.800 0.071 0.000 1.103 2087 F CA 1.217 59.120 58.000 -0.161 0.000 1.228 2087 F CB -0.263 38.437 39.000 -0.500 0.000 0.984 2087 F HN -0.191 nan 8.300 nan 0.000 0.477 2088 V N -0.175 119.835 119.914 0.159 0.000 2.427 2088 V HA -0.297 3.825 4.120 0.003 0.000 0.248 2088 V C 2.244 178.261 176.094 -0.129 0.000 1.051 2088 V CA 2.142 64.452 62.300 0.017 0.000 1.048 2088 V CB -0.864 31.014 31.823 0.092 0.000 0.666 2088 V HN 0.439 nan 8.190 nan 0.000 0.456 2089 H N -0.322 118.745 119.070 -0.006 0.000 2.547 2089 H HA 0.123 4.680 4.556 0.002 0.000 0.272 2089 H C 1.982 177.253 175.328 -0.095 0.000 0.989 2089 H CA 0.934 56.965 56.048 -0.028 0.000 1.214 2089 H CB 0.395 30.172 29.762 0.026 0.000 1.389 2089 H HN 0.560 nan 8.280 nan 0.000 0.577 2090 G N 0.708 109.485 108.800 -0.038 0.000 2.159 2090 G HA2 -0.228 3.734 3.960 0.003 0.000 0.227 2090 G HA3 -0.228 3.734 3.960 0.003 0.000 0.227 2090 G C 0.157 175.134 174.900 0.128 0.000 0.986 2090 G CA -0.082 44.825 45.100 -0.320 0.000 0.651 2090 G HN 0.187 nan 8.290 nan 0.000 0.523 2091 L N 1.265 122.742 121.223 0.422 0.000 2.417 2091 L HA 0.310 4.651 4.340 0.003 0.000 0.268 2091 L C -0.110 177.230 176.870 0.784 0.000 1.158 2091 L CA -1.517 53.605 54.840 0.469 0.000 0.819 2091 L CB 1.038 43.277 42.059 0.301 0.000 1.112 2091 L HN -0.034 nan 8.230 nan 0.000 0.458 2092 P HA -0.082 nan 4.420 nan 0.000 0.231 2092 P C -0.128 177.115 177.300 -0.094 0.000 1.168 2092 P CA 0.698 63.938 63.100 0.234 0.000 0.779 2092 P CB 0.211 32.020 31.700 0.182 0.000 0.844 2093 N N 1.356 120.101 118.700 0.076 0.000 2.605 2093 N HA 0.179 4.920 4.740 0.003 0.000 0.258 2093 N C -0.505 175.052 175.510 0.080 0.000 1.156 2093 N CA 0.220 53.246 53.050 -0.040 0.000 1.008 2093 N CB -0.485 37.987 38.487 -0.024 0.000 1.354 2093 N HN 0.215 nan 8.380 nan 0.000 0.509 2094 F N -1.271 118.617 119.950 -0.103 0.000 2.665 2094 F HA 0.584 5.113 4.527 0.003 0.000 0.308 2094 F C -0.789 174.924 175.800 -0.144 0.000 1.112 2094 F CA -1.199 56.758 58.000 -0.072 0.000 0.972 2094 F CB 0.798 39.830 39.000 0.053 0.000 1.295 2094 F HN 0.061 nan 8.300 nan 0.000 0.440 2095 S N 1.841 117.560 115.700 0.030 0.000 2.638 2095 S HA 0.829 5.301 4.470 0.003 0.000 0.274 2095 S C -1.400 173.211 174.600 0.018 0.000 1.157 2095 S CA -0.999 57.144 58.200 -0.095 0.000 0.826 2095 S CB 1.774 64.863 63.200 -0.185 0.000 1.139 2095 S HN 0.820 nan 8.310 nan 0.000 0.474 2096 I N 1.775 122.348 120.570 0.005 0.000 2.392 2096 I HA 0.591 4.763 4.170 0.003 0.000 0.295 2096 I C 0.016 176.157 176.117 0.039 0.000 0.985 2096 I CA -0.443 60.877 61.300 0.033 0.000 1.221 2096 I CB 1.828 39.858 38.000 0.049 0.000 1.366 2096 I HN 0.699 nan 8.210 nan 0.000 0.467 2097 S N 6.541 122.271 115.700 0.051 0.000 2.500 2097 S HA 0.796 5.267 4.470 0.003 0.000 0.301 2097 S C -1.185 173.475 174.600 0.100 0.000 1.092 2097 S CA -0.505 57.738 58.200 0.072 0.000 1.030 2097 S CB 1.461 64.710 63.200 0.082 0.000 1.031 2097 S HN 0.448 nan 8.310 nan 0.000 0.483 2098 L N 3.564 124.857 121.223 0.116 0.000 2.434 2098 L HA 0.975 5.316 4.340 0.003 0.000 0.260 2098 L C -1.158 175.810 176.870 0.163 0.000 0.983 2098 L CA -0.088 54.852 54.840 0.167 0.000 0.820 2098 L CB 1.870 44.044 42.059 0.193 0.000 1.361 2098 L HN 0.920 nan 8.230 nan 0.000 0.410 2099 A N 2.785 125.711 122.820 0.177 0.000 2.547 2099 A HA 0.588 4.909 4.320 0.003 0.000 0.297 2099 A C -2.369 175.203 177.584 -0.021 0.000 1.056 2099 A CA -0.417 51.671 52.037 0.084 0.000 0.688 2099 A CB 1.025 20.063 19.000 0.063 0.000 1.282 2099 A HN 0.714 nan 8.150 nan 0.000 0.400 2100 Y N 2.519 122.621 120.300 -0.329 0.000 2.342 2100 Y HA 0.575 5.126 4.550 0.003 0.000 0.338 2100 Y C -0.841 174.822 175.900 -0.395 0.000 0.965 2100 Y CA -0.775 56.902 58.100 -0.706 0.000 1.159 2100 Y CB 1.411 39.214 38.460 -1.094 0.000 1.157 2100 Y HN 0.510 nan 8.280 nan 0.000 0.486 2101 V N 6.586 125.916 119.914 -0.973 0.000 2.398 2101 V HA 0.331 4.452 4.120 0.003 0.000 0.286 2101 V C -0.440 175.122 176.094 -0.888 0.000 1.026 2101 V CA -0.932 60.967 62.300 -0.668 0.000 0.868 2101 V CB 1.438 33.060 31.823 -0.334 0.000 0.982 2101 V HN 0.767 nan 8.190 nan 0.000 0.443 2102 E N 3.958 123.817 120.200 -0.569 0.000 2.145 2102 E HA 0.369 4.720 4.350 0.003 0.000 0.262 2102 E C -0.076 176.416 176.600 -0.179 0.000 0.883 2102 E CA -0.453 55.727 56.400 -0.368 0.000 0.748 2102 E CB 0.415 30.012 29.700 -0.172 0.000 1.140 2102 E HN 0.806 nan 8.360 nan 0.000 0.417 2103 N N 3.390 122.009 118.700 -0.134 0.000 2.735 2103 N HA -0.276 4.466 4.740 0.003 0.000 0.248 2103 N C 0.611 176.068 175.510 -0.088 0.000 1.083 2103 N CA 0.607 53.610 53.050 -0.080 0.000 0.703 2103 N CB -0.856 37.602 38.487 -0.049 0.000 1.005 2103 N HN 0.914 nan 8.380 nan 0.000 0.550 2104 G N -0.947 107.786 108.800 -0.112 0.000 2.268 2104 G HA2 -0.345 3.617 3.960 0.003 0.000 0.240 2104 G HA3 -0.345 3.617 3.960 0.003 0.000 0.240 2104 G C -0.177 174.651 174.900 -0.120 0.000 1.010 2104 G CA 0.611 45.646 45.100 -0.108 0.000 0.618 2104 G HN 0.655 nan 8.290 nan 0.000 0.516 2105 E N 0.289 120.417 120.200 -0.119 0.000 2.191 2105 E HA 0.634 4.986 4.350 0.003 0.000 0.278 2105 E C 0.006 176.531 176.600 -0.125 0.000 0.972 2105 E CA -0.840 55.499 56.400 -0.102 0.000 0.804 2105 E CB 2.841 32.497 29.700 -0.073 0.000 1.110 2105 E HN 0.655 nan 8.360 nan 0.000 0.394 2106 V N 4.256 124.116 119.914 -0.090 0.000 2.439 2106 V HA 0.025 4.146 4.120 0.003 0.000 0.271 2106 V C 0.433 176.496 176.094 -0.052 0.000 1.040 2106 V CA -0.045 62.201 62.300 -0.090 0.000 1.002 2106 V CB 0.549 32.355 31.823 -0.029 0.000 1.000 2106 V HN 0.656 nan 8.190 nan 0.000 0.477 2107 K N 5.433 125.793 120.400 -0.066 0.000 2.067 2107 K HA 0.186 4.508 4.320 0.003 0.000 0.203 2107 K C 0.231 176.861 176.600 0.051 0.000 1.048 2107 K CA 1.119 57.414 56.287 0.014 0.000 0.954 2107 K CB -0.188 32.358 32.500 0.077 0.000 0.737 2107 K HN 0.778 nan 8.250 nan 0.000 0.444 2108 L N -3.348 117.905 121.223 0.049 0.000 2.393 2108 L HA 0.825 5.167 4.340 0.003 0.000 0.260 2108 L C -0.392 176.525 176.870 0.078 0.000 1.002 2108 L CA -0.842 54.045 54.840 0.079 0.000 0.818 2108 L CB 2.357 44.461 42.059 0.075 0.000 1.369 2108 L HN -0.001 nan 8.230 nan 0.000 0.412 2109 G N 0.738 109.610 108.800 0.120 0.000 2.731 2109 G HA2 0.676 4.637 3.960 0.003 0.000 0.298 2109 G HA3 0.676 4.637 3.960 0.003 0.000 0.298 2109 G C -1.906 173.091 174.900 0.161 0.000 1.424 2109 G CA -0.708 44.465 45.100 0.121 0.000 1.029 2109 G HN 0.632 nan 8.290 nan 0.000 0.518 2110 V N 1.503 121.499 119.914 0.137 0.000 2.623 2110 V HA 0.570 4.691 4.120 0.003 0.000 0.304 2110 V C -0.551 175.602 176.094 0.098 0.000 1.054 2110 V CA -0.742 61.642 62.300 0.139 0.000 0.882 2110 V CB 1.878 33.748 31.823 0.077 0.000 1.002 2110 V HN 0.639 nan 8.190 nan 0.000 0.424 2111 V N 3.977 123.942 119.914 0.086 0.000 2.407 2111 V HA 0.481 4.602 4.120 0.003 0.000 0.291 2111 V C -0.887 175.232 176.094 0.042 0.000 1.018 2111 V CA -0.569 61.749 62.300 0.029 0.000 0.842 2111 V CB 1.577 33.377 31.823 -0.039 0.000 0.996 2111 V HN 0.959 nan 8.190 nan 0.000 0.426 2112 H N 3.755 122.772 119.070 -0.088 0.000 2.589 2112 H HA 0.746 5.303 4.556 0.003 0.000 0.335 2112 H C -0.164 175.053 175.328 -0.184 0.000 1.019 2112 H CA -0.176 55.798 56.048 -0.123 0.000 1.213 2112 H CB 1.705 31.401 29.762 -0.110 0.000 1.472 2112 H HN 0.778 nan 8.280 nan 0.000 0.508 2113 A N 7.022 129.397 122.820 -0.742 0.000 2.444 2113 A HA 0.355 4.676 4.320 0.003 0.000 0.332 2113 A C -2.034 174.968 177.584 -0.970 0.000 1.430 2113 A CA -1.550 50.023 52.037 -0.774 0.000 0.975 2113 A CB 0.399 19.071 19.000 -0.547 0.000 1.147 2113 A HN 0.699 nan 8.150 nan 0.000 0.524 2114 P HA -0.226 nan 4.420 nan 0.000 0.214 2114 P C 1.837 178.836 177.300 -0.503 0.000 1.163 2114 P CA 2.354 65.104 63.100 -0.584 0.000 0.883 2114 P CB 0.263 31.797 31.700 -0.277 0.000 0.788 2115 A N -0.844 121.515 122.820 -0.768 0.000 1.978 2115 A HA -0.163 4.159 4.320 0.003 0.000 0.220 2115 A C 2.027 179.402 177.584 -0.349 0.000 1.170 2115 A CA 1.655 53.278 52.037 -0.690 0.000 0.636 2115 A CB -1.607 16.658 19.000 -1.226 0.000 0.810 2115 A HN 0.174 nan 8.150 nan 0.000 0.448 2116 L N -2.210 118.794 121.223 -0.366 0.000 2.585 2116 L HA 0.167 4.509 4.340 0.003 0.000 0.226 2116 L C 0.075 176.887 176.870 -0.096 0.000 1.113 2116 L CA 0.120 54.859 54.840 -0.169 0.000 0.876 2116 L CB -0.464 41.511 42.059 -0.139 0.000 1.072 2116 L HN 0.428 nan 8.230 nan 0.000 0.468 2117 N N 1.221 119.825 118.700 -0.160 0.000 2.725 2117 N HA -0.195 4.546 4.740 0.003 0.000 0.251 2117 N C -0.574 174.974 175.510 0.064 0.000 1.031 2117 N CA 0.569 53.603 53.050 -0.027 0.000 0.720 2117 N CB -0.842 37.677 38.487 0.053 0.000 0.930 2117 N HN 0.492 nan 8.380 nan 0.000 0.543 2118 E N 0.149 120.313 120.200 -0.060 0.000 2.155 2118 E HA 0.297 4.648 4.350 0.003 0.000 0.264 2118 E C -0.790 175.779 176.600 -0.052 0.000 0.886 2118 E CA -0.499 55.901 56.400 0.001 0.000 0.752 2118 E CB 1.336 30.986 29.700 -0.083 0.000 1.133 2118 E HN 0.061 nan 8.360 nan 0.000 0.414 2119 T N 3.979 118.593 114.554 0.100 0.000 2.842 2119 T HA 0.367 4.718 4.350 0.003 0.000 0.308 2119 T C -0.430 174.358 174.700 0.147 0.000 1.041 2119 T CA -0.630 61.596 62.100 0.208 0.000 0.964 2119 T CB 0.177 69.206 68.868 0.268 0.000 0.972 2119 T HN 0.137 nan 8.240 nan 0.000 0.460 2120 L N 4.447 125.675 121.223 0.009 0.000 2.322 2120 L HA 0.767 5.109 4.340 0.003 0.000 0.279 2120 L C -0.438 176.566 176.870 0.222 0.000 1.036 2120 L CA -0.771 54.047 54.840 -0.037 0.000 0.807 2120 L CB 0.636 42.569 42.059 -0.209 0.000 1.226 2120 L HN 0.703 nan 8.230 nan 0.000 0.433 2121 Y N 0.452 120.803 120.300 0.085 0.000 2.713 2121 Y HA 0.922 5.473 4.550 0.002 0.000 0.335 2121 Y C -1.128 174.889 175.900 0.195 0.000 1.222 2121 Y CA -1.558 56.609 58.100 0.113 0.000 1.061 2121 Y CB 1.317 39.829 38.460 0.087 0.000 1.314 2121 Y HN 0.722 nan 8.280 nan 0.000 0.453 2122 A N 0.829 123.837 122.820 0.314 0.000 2.594 2122 A HA 0.650 4.971 4.320 0.003 0.000 0.296 2122 A C -1.887 175.840 177.584 0.238 0.000 1.061 2122 A CA -0.659 51.532 52.037 0.256 0.000 0.689 2122 A CB 2.007 21.092 19.000 0.141 0.000 1.280 2122 A HN 0.849 nan 8.150 nan 0.000 0.406 2123 E N 0.859 121.196 120.200 0.228 0.000 2.238 2123 E HA 0.338 4.690 4.350 0.003 0.000 0.267 2123 E C -0.675 176.002 176.600 0.127 0.000 0.887 2123 E CA -0.663 55.836 56.400 0.164 0.000 0.769 2123 E CB 1.294 31.093 29.700 0.164 0.000 1.187 2123 E HN 0.634 nan 8.360 nan 0.000 0.416 2124 E N 1.906 122.160 120.200 0.091 0.000 2.498 2124 E HA 0.002 4.354 4.350 0.003 0.000 0.252 2124 E C 0.397 177.038 176.600 0.069 0.000 1.025 2124 E CA 1.381 57.822 56.400 0.068 0.000 0.938 2124 E CB 0.463 30.191 29.700 0.047 0.000 0.947 2124 E HN 0.866 nan 8.360 nan 0.000 0.478 2125 G N 3.661 112.499 108.800 0.064 0.000 2.176 2125 G HA2 -0.272 3.689 3.960 0.003 0.000 0.253 2125 G HA3 -0.272 3.689 3.960 0.003 0.000 0.253 2125 G C 0.809 175.756 174.900 0.078 0.000 0.979 2125 G CA 0.521 45.656 45.100 0.059 0.000 0.641 2125 G HN 0.500 nan 8.290 nan 0.000 0.530 2126 S N -0.137 115.631 115.700 0.113 0.000 2.540 2126 S HA 0.540 5.012 4.470 0.003 0.000 0.222 2126 S C 1.239 175.951 174.600 0.186 0.000 1.008 2126 S CA 1.111 59.414 58.200 0.171 0.000 0.939 2126 S CB 0.965 64.301 63.200 0.226 0.000 0.865 2126 S HN 2.287 nan 8.310 nan 0.000 0.499 2127 G N 1.342 110.196 108.800 0.089 0.000 2.712 2127 G HA2 0.248 4.210 3.960 0.003 0.000 0.683 2127 G HA3 0.248 4.210 3.960 0.003 0.000 0.683 2127 G C -0.559 174.290 174.900 -0.086 0.000 1.320 2127 G CA -0.686 44.380 45.100 -0.056 0.000 0.847 2127 G HN 0.773 nan 8.290 nan 0.000 0.553 2128 A N -0.300 122.358 122.820 -0.270 0.000 2.324 2128 A HA 0.950 5.271 4.320 0.003 0.000 0.330 2128 A C -0.589 176.675 177.584 -0.533 0.000 1.165 2128 A CA -0.370 51.533 52.037 -0.222 0.000 0.813 2128 A CB 0.835 19.770 19.000 -0.107 0.000 1.197 2128 A HN 1.297 nan 8.150 nan 0.000 0.484 2129 F N 0.223 119.930 119.950 -0.405 0.000 2.618 2129 F HA 0.735 5.263 4.527 0.002 0.000 0.332 2129 F C -0.583 174.985 175.800 -0.387 0.000 1.061 2129 F CA -0.867 56.840 58.000 -0.488 0.000 0.974 2129 F CB 1.900 40.393 39.000 -0.844 0.000 1.310 2129 F HN 0.455 nan 8.300 nan 0.000 0.491 2130 F N 2.626 122.528 119.950 -0.080 0.000 2.828 2130 F HA 0.384 4.912 4.527 0.003 0.000 0.355 2130 F C -0.153 175.722 175.800 0.124 0.000 1.200 2130 F CA -1.556 56.451 58.000 0.011 0.000 1.062 2130 F CB 0.223 39.216 39.000 -0.013 0.000 1.351 2130 F HN 0.523 nan 8.300 nan 0.000 0.504 2131 N N 3.847 122.940 118.700 0.655 0.000 2.727 2131 N HA -0.196 4.545 4.740 0.003 0.000 0.249 2131 N C 1.128 176.853 175.510 0.360 0.000 1.048 2131 N CA 1.675 55.022 53.050 0.495 0.000 0.714 2131 N CB -1.160 37.583 38.487 0.427 0.000 0.959 2131 N HN 1.351 nan 8.380 nan 0.000 0.544 2132 G N -1.045 108.013 108.800 0.429 0.000 2.279 2132 G HA2 -0.314 3.648 3.960 0.003 0.000 0.223 2132 G HA3 -0.314 3.648 3.960 0.003 0.000 0.223 2132 G C -0.158 174.966 174.900 0.374 0.000 1.015 2132 G CA 0.497 45.784 45.100 0.311 0.000 0.621 2132 G HN 0.795 nan 8.290 nan 0.000 0.506 2133 E N 1.036 121.424 120.200 0.313 0.000 2.248 2133 E HA 0.739 5.091 4.350 0.003 0.000 0.272 2133 E C -0.020 176.668 176.600 0.147 0.000 1.008 2133 E CA -1.195 55.336 56.400 0.218 0.000 0.856 2133 E CB 1.268 31.004 29.700 0.060 0.000 1.120 2133 E HN 0.072 nan 8.360 nan 0.000 0.397 2134 R N 1.824 122.287 120.500 -0.062 0.000 2.543 2134 R HA 0.321 4.662 4.340 0.003 0.000 0.277 2134 R C 0.147 176.324 176.300 -0.205 0.000 1.074 2134 R CA -0.145 55.732 56.100 -0.371 0.000 1.076 2134 R CB -0.044 30.045 30.300 -0.352 0.000 0.993 2134 R HN 0.667 nan 8.270 nan 0.000 0.459 2135 I N -0.994 119.438 120.570 -0.229 0.000 2.785 2135 I HA 0.633 4.804 4.170 0.003 0.000 0.302 2135 I C -0.396 175.660 176.117 -0.103 0.000 1.069 2135 I CA -1.176 60.065 61.300 -0.097 0.000 1.045 2135 I CB 2.580 40.582 38.000 0.003 0.000 1.236 2135 I HN 0.309 nan 8.210 nan 0.000 0.429 2136 R N 2.712 123.181 120.500 -0.052 0.000 2.774 2136 R HA 0.608 4.950 4.340 0.003 0.000 0.272 2136 R C -0.769 175.533 176.300 0.003 0.000 1.000 2136 R CA -0.980 55.101 56.100 -0.032 0.000 0.906 2136 R CB 2.669 32.946 30.300 -0.039 0.000 1.227 2136 R HN 0.697 nan 8.270 nan 0.000 0.468 2137 V N -0.036 119.894 119.914 0.026 0.000 3.287 2137 V HA 0.158 4.279 4.120 0.003 0.000 0.306 2137 V C 0.779 176.901 176.094 0.046 0.000 1.103 2137 V CA -0.513 61.820 62.300 0.055 0.000 1.159 2137 V CB 0.962 32.835 31.823 0.084 0.000 1.036 2137 V HN 0.932 nan 8.190 nan 0.000 0.487 2138 S N 1.432 117.168 115.700 0.060 0.000 2.587 2138 S HA 0.190 4.662 4.470 0.003 0.000 0.260 2138 S C 0.341 174.973 174.600 0.052 0.000 1.353 2138 S CA 0.257 58.487 58.200 0.050 0.000 0.995 2138 S CB 0.466 63.701 63.200 0.060 0.000 0.912 2138 S HN 0.871 nan 8.310 nan 0.000 0.568 2139 E N -0.157 120.068 120.200 0.041 0.000 2.558 2139 E HA 0.148 4.499 4.350 0.003 0.000 0.205 2139 E C -0.643 175.984 176.600 0.045 0.000 1.006 2139 E CA -0.192 56.231 56.400 0.039 0.000 0.961 2139 E CB -0.033 29.682 29.700 0.024 0.000 1.044 2139 E HN 0.640 nan 8.360 nan 0.000 0.465 2140 N N 0.892 119.627 118.700 0.058 0.000 2.431 2140 N HA 0.097 4.839 4.740 0.003 0.000 0.265 2140 N C 0.528 176.082 175.510 0.073 0.000 1.184 2140 N CA -0.301 52.787 53.050 0.064 0.000 0.943 2140 N CB 1.160 39.693 38.487 0.077 0.000 1.080 2140 N HN 0.096 nan 8.380 nan 0.000 0.477 2141 A N 1.954 124.808 122.820 0.057 0.000 2.220 2141 A HA 0.119 4.440 4.320 0.003 0.000 0.211 2141 A C 0.462 178.077 177.584 0.051 0.000 1.176 2141 A CA 0.310 52.379 52.037 0.053 0.000 0.834 2141 A CB 0.452 19.475 19.000 0.038 0.000 0.868 2141 A HN 0.481 nan 8.150 nan 0.000 0.488 2142 S N -0.113 115.619 115.700 0.053 0.000 2.454 2142 S HA 0.414 4.886 4.470 0.003 0.000 0.306 2142 S C 0.585 175.225 174.600 0.066 0.000 1.100 2142 S CA -0.567 57.661 58.200 0.047 0.000 1.087 2142 S CB 1.561 64.781 63.200 0.033 0.000 1.019 2142 S HN 0.219 nan 8.310 nan 0.000 0.480 2143 L N 3.035 124.294 121.223 0.061 0.000 2.127 2143 L HA -0.106 4.235 4.340 0.003 0.000 0.211 2143 L C 2.243 179.165 176.870 0.087 0.000 1.089 2143 L CA 1.818 56.712 54.840 0.089 0.000 0.757 2143 L CB -0.496 41.585 42.059 0.037 0.000 0.899 2143 L HN 0.630 nan 8.230 nan 0.000 0.434 2144 E N 0.114 120.344 120.200 0.050 0.000 2.085 2144 E HA -0.254 4.097 4.350 0.003 0.000 0.194 2144 E C 1.612 178.240 176.600 0.047 0.000 0.994 2144 E CA 1.508 57.932 56.400 0.039 0.000 0.801 2144 E CB -0.445 29.269 29.700 0.023 0.000 0.743 2144 E HN 0.774 nan 8.360 nan 0.000 0.453 2145 E N 0.009 120.240 120.200 0.051 0.000 2.403 2145 E HA 0.112 4.463 4.350 0.003 0.000 0.187 2145 E C -0.016 176.622 176.600 0.062 0.000 1.073 2145 E CA -0.167 56.261 56.400 0.047 0.000 0.888 2145 E CB -0.096 29.627 29.700 0.039 0.000 1.035 2145 E HN -0.051 nan 8.360 nan 0.000 0.471 2146 C N 0.547 119.901 119.300 0.091 0.000 2.399 2146 C HA 0.557 5.019 4.460 0.003 0.000 0.348 2146 C C -0.051 174.980 174.990 0.069 0.000 1.183 2146 C CA -0.709 58.377 59.018 0.113 0.000 2.023 2146 C CB 1.600 29.481 27.740 0.235 0.000 2.361 2146 C HN 0.261 nan 8.230 nan 0.000 0.521 2147 V N 2.682 122.596 119.914 -0.000 0.000 2.380 2147 V HA 0.612 4.733 4.120 0.003 0.000 0.286 2147 V C 0.671 176.599 176.094 -0.276 0.000 1.015 2147 V CA 0.082 62.340 62.300 -0.070 0.000 0.834 2147 V CB 0.913 32.712 31.823 -0.041 0.000 1.009 2147 V HN 1.127 nan 8.190 nan 0.000 0.428 2148 G N 3.242 111.743 108.800 -0.499 0.000 2.568 2148 G HA2 0.836 4.797 3.960 0.003 0.000 0.293 2148 G HA3 0.836 4.797 3.960 0.003 0.000 0.293 2148 G C -0.274 174.368 174.900 -0.430 0.000 1.347 2148 G CA 0.070 44.369 45.100 -1.334 0.000 1.039 2148 G HN 1.001 nan 8.290 nan 0.000 0.523 2149 S N -2.676 112.911 115.700 -0.188 0.000 2.587 2149 S HA 0.779 5.251 4.470 0.003 0.000 0.269 2149 S C -0.850 173.998 174.600 0.413 0.000 1.154 2149 S CA -0.215 58.076 58.200 0.152 0.000 0.824 2149 S CB 1.865 65.107 63.200 0.070 0.000 1.118 2149 S HN 1.160 nan 8.310 nan 0.000 0.462 2150 T N -0.676 114.103 114.554 0.375 0.000 2.718 2150 T HA 0.692 5.044 4.350 0.003 0.000 0.306 2150 T C 0.100 174.958 174.700 0.264 0.000 1.485 2150 T CA -0.002 62.314 62.100 0.359 0.000 0.997 2150 T CB 0.930 69.847 68.868 0.083 0.000 1.504 2150 T HN 1.449 nan 8.240 nan 0.000 0.497 2151 G N 0.405 109.261 108.800 0.093 0.000 2.537 2151 G HA2 0.513 4.474 3.960 0.003 0.000 0.297 2151 G HA3 0.513 4.474 3.960 0.003 0.000 0.297 2151 G C -0.581 173.900 174.900 -0.699 0.000 1.310 2151 G CA -0.435 44.449 45.100 -0.362 0.000 1.027 2151 G HN 0.646 nan 8.290 nan 0.000 0.505 2152 S N 0.430 115.744 115.700 -0.643 0.000 2.695 2152 S HA 0.367 4.839 4.470 0.003 0.000 0.275 2152 S C -1.347 173.073 174.600 -0.301 0.000 1.203 2152 S CA -0.230 57.766 58.200 -0.340 0.000 1.061 2152 S CB -0.300 62.833 63.200 -0.113 0.000 1.152 2152 S HN 0.365 nan 8.310 nan 0.000 0.495 2153 Y N 0.543 120.979 120.300 0.227 0.000 2.331 2153 Y HA 0.440 4.992 4.550 0.002 0.000 0.338 2153 Y C 0.440 176.503 175.900 0.272 0.000 0.992 2153 Y CA -1.386 56.872 58.100 0.264 0.000 1.121 2153 Y CB 0.416 39.121 38.460 0.408 0.000 1.184 2153 Y HN 0.247 nan 8.280 nan 0.000 0.469 2154 V N 4.679 124.792 119.914 0.331 0.000 2.673 2154 V HA -0.001 4.121 4.120 0.003 0.000 0.303 2154 V C 0.438 176.714 176.094 0.303 0.000 1.046 2154 V CA 0.937 63.386 62.300 0.248 0.000 1.126 2154 V CB 0.422 32.345 31.823 0.166 0.000 0.934 2154 V HN 1.041 nan 8.190 nan 0.000 0.487 2155 D N 3.525 124.063 120.400 0.231 0.000 3.164 2155 D HA -0.298 4.343 4.640 0.003 0.000 0.194 2155 D C 0.839 177.262 176.300 0.205 0.000 1.437 2155 D CA 2.320 56.442 54.000 0.203 0.000 2.125 2155 D CB -1.184 39.746 40.800 0.217 0.000 1.321 2155 D HN 0.704 nan 8.370 nan 0.000 0.465 2156 F N 1.753 121.791 119.950 0.147 0.000 2.206 2156 F HA -0.071 4.458 4.527 0.002 0.000 0.298 2156 F C 2.478 178.343 175.800 0.108 0.000 1.090 2156 F CA 2.380 60.389 58.000 0.015 0.000 1.323 2156 F CB -0.269 38.589 39.000 -0.237 0.000 1.028 2156 F HN 0.019 nan 8.300 nan 0.000 0.492 2157 T N 0.020 114.804 114.554 0.384 0.000 2.614 2157 T HA -0.134 4.217 4.350 0.003 0.000 0.263 2157 T C 2.207 176.982 174.700 0.125 0.000 1.055 2157 T CA 1.683 63.949 62.100 0.277 0.000 1.162 2157 T CB -1.380 67.627 68.868 0.232 0.000 0.863 2157 T HN 0.433 nan 8.240 nan 0.000 0.414 2158 G N 2.357 111.215 108.800 0.097 0.000 2.505 2158 G HA2 -0.300 3.661 3.960 0.003 0.000 0.220 2158 G HA3 -0.300 3.661 3.960 0.003 0.000 0.220 2158 G C 1.708 176.605 174.900 -0.005 0.000 1.145 2158 G CA 0.957 46.087 45.100 0.051 0.000 0.761 2158 G HN 0.327 nan 8.290 nan 0.000 0.571 2159 K N -0.186 120.177 120.400 -0.062 0.000 2.057 2159 K HA -0.004 4.317 4.320 0.003 0.000 0.206 2159 K C 2.136 178.621 176.600 -0.192 0.000 1.050 2159 K CA 0.738 56.940 56.287 -0.141 0.000 0.935 2159 K CB -0.667 31.714 32.500 -0.199 0.000 0.715 2159 K HN 0.435 nan 8.250 nan 0.000 0.439 2160 F N 1.524 121.211 119.950 -0.438 0.000 2.102 2160 F HA -0.231 4.297 4.527 0.002 0.000 0.298 2160 F C 2.042 177.750 175.800 -0.152 0.000 1.105 2160 F CA 1.095 58.854 58.000 -0.401 0.000 1.239 2160 F CB -0.140 38.580 39.000 -0.466 0.000 0.991 2160 F HN -0.149 nan 8.300 nan 0.000 0.474 2161 I N 0.968 121.557 120.570 0.032 0.000 2.142 2161 I HA -0.306 3.865 4.170 0.003 0.000 0.240 2161 I C 2.443 178.495 176.117 -0.108 0.000 1.078 2161 I CA 1.838 63.133 61.300 -0.008 0.000 1.343 2161 I CB -1.013 37.029 38.000 0.069 0.000 1.046 2161 I HN 0.249 nan 8.210 nan 0.000 0.405 2162 E N 0.175 120.322 120.200 -0.087 0.000 2.136 2162 E HA -0.329 4.023 4.350 0.003 0.000 0.202 2162 E C 2.445 178.965 176.600 -0.134 0.000 1.019 2162 E CA 1.512 57.857 56.400 -0.092 0.000 0.819 2162 E CB -0.002 29.650 29.700 -0.080 0.000 0.739 2162 E HN 0.159 nan 8.360 nan 0.000 0.458 2163 R N 0.144 120.519 120.500 -0.208 0.000 2.052 2163 R HA -0.038 4.304 4.340 0.003 0.000 0.226 2163 R C 2.231 178.374 176.300 -0.262 0.000 1.145 2163 R CA 1.455 57.414 56.100 -0.234 0.000 0.952 2163 R CB -0.747 29.378 30.300 -0.290 0.000 0.847 2163 R HN 0.256 nan 8.270 nan 0.000 0.431 2164 M N 2.126 121.484 119.600 -0.404 0.000 2.213 2164 M HA -0.152 4.329 4.480 0.003 0.000 0.263 2164 M C 1.855 178.060 176.300 -0.159 0.000 1.062 2164 M CA 1.873 56.956 55.300 -0.361 0.000 1.105 2164 M CB -0.388 31.827 32.600 -0.641 0.000 1.385 2164 M HN 0.326 nan 8.290 nan 0.000 0.417 2165 E N -0.437 119.688 120.200 -0.124 0.000 2.130 2165 E HA -0.276 4.075 4.350 0.003 0.000 0.196 2165 E C 1.392 177.967 176.600 -0.041 0.000 0.998 2165 E CA 1.643 58.011 56.400 -0.053 0.000 0.806 2165 E CB -0.602 29.074 29.700 -0.039 0.000 0.738 2165 E HN 0.546 nan 8.360 nan 0.000 0.459 2166 K N -0.240 120.126 120.400 -0.058 0.000 2.426 2166 K HA 0.090 4.412 4.320 0.003 0.000 0.193 2166 K C 1.887 178.463 176.600 -0.039 0.000 1.028 2166 K CA 0.336 56.597 56.287 -0.043 0.000 1.047 2166 K CB 0.280 32.751 32.500 -0.048 0.000 0.821 2166 K HN -0.054 nan 8.250 nan 0.000 0.513 2167 R N 1.044 121.515 120.500 -0.049 0.000 2.282 2167 R HA 0.022 4.363 4.340 0.003 0.000 0.195 2167 R C 0.743 177.044 176.300 0.001 0.000 0.909 2167 R CA 0.723 56.799 56.100 -0.040 0.000 1.039 2167 R CB 0.404 30.658 30.300 -0.078 0.000 1.015 2167 R HN 0.209 nan 8.270 nan 0.000 0.513 2168 T N -3.886 110.681 114.554 0.021 0.000 2.804 2168 T HA 0.343 4.695 4.350 0.003 0.000 0.272 2168 T C 0.806 175.533 174.700 0.045 0.000 0.986 2168 T CA -0.824 61.317 62.100 0.068 0.000 0.999 2168 T CB 1.670 70.622 68.868 0.140 0.000 1.307 2168 T HN 0.029 nan 8.240 nan 0.000 0.586 2169 R N -0.351 120.181 120.500 0.053 0.000 2.075 2169 R HA 0.270 4.612 4.340 0.003 0.000 0.220 2169 R C 0.097 176.413 176.300 0.028 0.000 1.118 2169 R CA 0.366 56.486 56.100 0.034 0.000 0.986 2169 R CB 0.265 30.585 30.300 0.033 0.000 0.884 2169 R HN 0.428 nan 8.270 nan 0.000 0.439 2170 R N -0.190 120.329 120.500 0.032 0.000 2.692 2170 R HA 0.363 4.704 4.340 0.003 0.000 0.269 2170 R C -1.517 174.803 176.300 0.032 0.000 1.030 2170 R CA -0.725 55.392 56.100 0.028 0.000 0.882 2170 R CB 1.594 31.905 30.300 0.019 0.000 1.250 2170 R HN 0.041 nan 8.270 nan 0.000 0.465 2171 I N 2.401 123.002 120.570 0.050 0.000 2.466 2171 I HA 0.442 4.613 4.170 0.003 0.000 0.289 2171 I C -0.080 176.082 176.117 0.075 0.000 1.026 2171 I CA -0.764 60.587 61.300 0.084 0.000 1.078 2171 I CB 1.698 39.795 38.000 0.162 0.000 1.249 2171 I HN 0.249 nan 8.210 nan 0.000 0.429 2172 R N 6.338 126.874 120.500 0.059 0.000 2.668 2172 R HA 0.701 5.042 4.340 0.003 0.000 0.279 2172 R C -0.650 175.690 176.300 0.067 0.000 0.976 2172 R CA -0.797 55.333 56.100 0.050 0.000 0.978 2172 R CB 2.307 32.622 30.300 0.025 0.000 1.133 2172 R HN 0.516 nan 8.270 nan 0.000 0.484 2173 I N 3.791 124.389 120.570 0.048 0.000 2.583 2173 I HA 0.131 4.302 4.170 0.003 0.000 0.276 2173 I C 1.011 177.133 176.117 0.008 0.000 1.089 2173 I CA -0.059 61.264 61.300 0.038 0.000 1.103 2173 I CB 1.171 39.198 38.000 0.045 0.000 1.209 2173 I HN 0.360 nan 8.210 nan 0.000 0.484 2174 L N 3.600 124.807 121.223 -0.026 0.000 2.168 2174 L HA 0.321 4.662 4.340 0.003 0.000 0.203 2174 L C 1.753 178.602 176.870 -0.035 0.000 1.078 2174 L CA 1.162 55.977 54.840 -0.041 0.000 0.780 2174 L CB -0.193 41.805 42.059 -0.101 0.000 0.939 2174 L HN 0.860 nan 8.230 nan 0.000 0.451 2175 G N -0.986 107.782 108.800 -0.054 0.000 2.296 2175 G HA2 -0.208 3.753 3.960 0.003 0.000 0.188 2175 G HA3 -0.208 3.753 3.960 0.003 0.000 0.188 2175 G C 0.334 175.223 174.900 -0.018 0.000 1.000 2175 G CA 0.051 45.143 45.100 -0.014 0.000 0.672 2175 G HN 0.185 nan 8.290 nan 0.000 0.483 2176 S N 0.461 116.097 115.700 -0.108 0.000 2.669 2176 S HA 0.712 5.184 4.470 0.003 0.000 0.315 2176 S C 1.390 175.868 174.600 -0.204 0.000 1.106 2176 S CA 0.698 58.829 58.200 -0.114 0.000 1.107 2176 S CB 0.903 64.013 63.200 -0.152 0.000 0.990 2176 S HN 1.470 nan 8.310 nan 0.000 0.471 2177 A N 5.026 127.808 122.820 -0.064 0.000 1.892 2177 A HA 0.006 4.328 4.320 0.003 0.000 0.218 2177 A C 2.343 179.835 177.584 -0.153 0.000 1.188 2177 A CA 2.156 54.195 52.037 0.003 0.000 0.631 2177 A CB -1.280 17.824 19.000 0.174 0.000 0.822 2177 A HN 1.171 nan 8.150 nan 0.000 0.447 2178 A N -0.762 121.986 122.820 -0.120 0.000 1.883 2178 A HA -0.056 4.266 4.320 0.003 0.000 0.217 2178 A C 2.180 179.602 177.584 -0.270 0.000 1.186 2178 A CA 1.840 53.790 52.037 -0.145 0.000 0.624 2178 A CB -0.698 18.263 19.000 -0.064 0.000 0.822 2178 A HN 0.683 nan 8.150 nan 0.000 0.444 2179 L N 0.375 121.390 121.223 -0.347 0.000 2.017 2179 L HA -0.160 4.181 4.340 0.003 0.000 0.208 2179 L C 2.002 178.424 176.870 -0.747 0.000 1.073 2179 L CA 2.445 56.967 54.840 -0.530 0.000 0.745 2179 L CB -0.931 40.756 42.059 -0.620 0.000 0.894 2179 L HN 0.553 nan 8.230 nan 0.000 0.432 2180 N N -1.350 116.863 118.700 -0.811 0.000 2.137 2180 N HA -0.223 4.519 4.740 0.003 0.000 0.190 2180 N C 1.742 176.706 175.510 -0.911 0.000 1.017 2180 N CA 1.081 53.530 53.050 -1.003 0.000 0.859 2180 N CB -0.082 37.544 38.487 -1.435 0.000 1.002 2180 N HN 0.541 nan 8.380 nan 0.000 0.428 2181 A N 0.608 122.961 122.820 -0.777 0.000 1.854 2181 A HA 0.104 4.425 4.320 0.003 0.000 0.214 2181 A C 2.270 179.692 177.584 -0.270 0.000 1.192 2181 A CA 1.403 53.097 52.037 -0.571 0.000 0.611 2181 A CB -0.963 17.566 19.000 -0.785 0.000 0.832 2181 A HN 0.375 nan 8.150 nan 0.000 0.442 2182 A N -1.554 121.142 122.820 -0.208 0.000 1.978 2182 A HA -0.131 4.191 4.320 0.003 0.000 0.220 2182 A C 2.006 179.628 177.584 0.064 0.000 1.170 2182 A CA 1.573 53.572 52.037 -0.062 0.000 0.636 2182 A CB -0.793 18.158 19.000 -0.081 0.000 0.810 2182 A HN 0.549 nan 8.150 nan 0.000 0.448 2183 Y N -0.318 119.865 120.300 -0.194 0.000 2.403 2183 Y HA -0.099 4.453 4.550 0.003 0.000 0.291 2183 Y C 2.511 178.372 175.900 -0.066 0.000 1.143 2183 Y CA 0.494 58.513 58.100 -0.136 0.000 1.257 2183 Y CB -0.625 37.727 38.460 -0.180 0.000 0.984 2183 Y HN 0.137 nan 8.280 nan 0.000 0.550 2184 V N -1.134 118.843 119.914 0.106 0.000 2.323 2184 V HA -0.187 3.935 4.120 0.003 0.000 0.244 2184 V C 2.514 178.677 176.094 0.115 0.000 1.041 2184 V CA 1.888 64.267 62.300 0.132 0.000 1.025 2184 V CB -1.237 30.715 31.823 0.215 0.000 0.656 2184 V HN 0.442 nan 8.190 nan 0.000 0.451 2185 G N -0.629 108.229 108.800 0.097 0.000 2.509 2185 G HA2 -0.076 3.885 3.960 0.003 0.000 0.218 2185 G HA3 -0.076 3.885 3.960 0.003 0.000 0.218 2185 G C 1.505 176.433 174.900 0.047 0.000 1.124 2185 G CA 0.841 45.984 45.100 0.073 0.000 0.776 2185 G HN 0.599 nan 8.290 nan 0.000 0.547 2186 A N -0.383 122.467 122.820 0.050 0.000 2.178 2186 A HA 0.464 4.786 4.320 0.003 0.000 0.211 2186 A C 2.085 179.680 177.584 0.019 0.000 1.157 2186 A CA 1.291 53.362 52.037 0.056 0.000 0.780 2186 A CB -0.336 18.701 19.000 0.061 0.000 0.828 2186 A HN 1.485 nan 8.150 nan 0.000 0.476 2187 G N -0.632 108.181 108.800 0.021 0.000 2.148 2187 G HA2 -0.304 3.658 3.960 0.003 0.000 0.254 2187 G HA3 -0.304 3.658 3.960 0.003 0.000 0.254 2187 G C 0.981 175.871 174.900 -0.017 0.000 0.981 2187 G CA 0.681 45.790 45.100 0.014 0.000 0.670 2187 G HN 0.546 nan 8.290 nan 0.000 0.528 2188 R N -0.683 119.783 120.500 -0.056 0.000 2.161 2188 R HA 0.315 4.657 4.340 0.003 0.000 0.213 2188 R C 1.238 177.511 176.300 -0.045 0.000 1.055 2188 R CA 1.505 57.539 56.100 -0.111 0.000 0.996 2188 R CB 0.209 30.312 30.300 -0.327 0.000 0.901 2188 R HN 0.843 nan 8.270 nan 0.000 0.456 2189 V N -2.660 117.255 119.914 0.001 0.000 2.962 2189 V HA 0.320 4.441 4.120 0.003 0.000 0.313 2189 V C -0.281 175.834 176.094 0.036 0.000 1.099 2189 V CA -0.986 61.310 62.300 -0.006 0.000 0.971 2189 V CB 2.448 34.264 31.823 -0.013 0.000 1.028 2189 V HN -0.107 nan 8.190 nan 0.000 0.430 2190 D N 1.572 121.983 120.400 0.019 0.000 2.348 2190 D HA 0.227 4.868 4.640 0.003 0.000 0.211 2190 D C 0.044 176.550 176.300 0.343 0.000 0.998 2190 D CA 1.552 55.648 54.000 0.161 0.000 0.873 2190 D CB 0.458 41.377 40.800 0.198 0.000 0.925 2190 D HN 0.705 nan 8.370 nan 0.000 0.524 2191 F N -1.333 118.760 119.950 0.238 0.000 2.770 2191 F HA 0.536 5.065 4.527 0.002 0.000 0.313 2191 F C -2.103 173.949 175.800 0.421 0.000 1.154 2191 F CA -1.684 56.505 58.000 0.315 0.000 0.923 2191 F CB 1.142 40.297 39.000 0.258 0.000 1.301 2191 F HN -0.260 nan 8.300 nan 0.000 0.449 2192 F N 2.397 122.677 119.950 0.550 0.000 2.588 2192 F HA 0.783 5.312 4.527 0.003 0.000 0.314 2192 F C -2.138 174.005 175.800 0.572 0.000 1.134 2192 F CA -1.513 56.731 58.000 0.406 0.000 0.961 2192 F CB 1.950 41.065 39.000 0.191 0.000 1.239 2192 F HN 0.536 nan 8.300 nan 0.000 0.448 2193 V N 4.562 124.466 119.914 -0.017 0.000 2.448 2193 V HA 0.625 4.747 4.120 0.003 0.000 0.295 2193 V C -0.543 175.371 176.094 -0.301 0.000 1.025 2193 V CA -0.507 61.739 62.300 -0.090 0.000 0.859 2193 V CB 1.922 33.708 31.823 -0.062 0.000 0.988 2193 V HN 0.862 nan 8.190 nan 0.000 0.431 2194 T N 4.125 118.599 114.554 -0.134 0.000 2.824 2194 T HA 0.409 4.760 4.350 0.003 0.000 0.282 2194 T C -0.928 173.647 174.700 -0.208 0.000 0.993 2194 T CA -0.339 61.691 62.100 -0.117 0.000 0.967 2194 T CB 1.499 70.296 68.868 -0.119 0.000 0.960 2194 T HN 0.767 nan 8.240 nan 0.000 0.441 2195 W N 3.874 124.570 121.300 -1.007 0.000 2.417 2195 W HA 0.511 5.172 4.660 0.002 0.000 0.315 2195 W C -0.683 175.248 176.519 -0.980 0.000 1.045 2195 W CA -1.083 55.553 57.345 -1.181 0.000 1.221 2195 W CB 0.688 29.118 29.460 -1.716 0.000 1.309 2195 W HN 0.743 nan 8.180 nan 0.000 0.453 2196 R N 3.762 123.759 120.500 -0.839 0.000 1.756 2196 R HA -0.230 4.111 4.340 0.003 0.000 0.379 2196 R C -1.355 174.697 176.300 -0.412 0.000 1.251 2196 R CA 0.854 56.543 56.100 -0.686 0.000 1.119 2196 R CB -1.407 28.447 30.300 -0.744 0.000 3.262 2196 R HN 0.537 nan 8.270 nan 0.000 0.487 2197 I N 1.976 122.362 120.570 -0.307 0.000 2.882 2197 I HA 0.381 4.552 4.170 0.003 0.000 0.298 2197 I C -1.040 174.877 176.117 -0.334 0.000 1.462 2197 I CA -0.653 60.480 61.300 -0.277 0.000 1.000 2197 I CB 2.099 39.937 38.000 -0.269 0.000 1.340 2197 I HN 0.510 nan 8.210 nan 0.000 0.462 2198 N N 5.758 124.139 118.700 -0.531 0.000 2.476 2198 N HA 0.464 5.205 4.740 0.003 0.000 0.276 2198 N C -2.235 172.864 175.510 -0.685 0.000 1.204 2198 N CA -1.504 51.060 53.050 -0.810 0.000 0.974 2198 N CB 1.184 38.618 38.487 -1.756 0.000 1.204 2198 N HN 0.333 nan 8.380 nan 0.000 0.543 2199 P HA -0.063 nan 4.420 nan 0.000 0.218 2199 P C 0.980 178.215 177.300 -0.107 0.000 1.149 2199 P CA 1.281 64.295 63.100 -0.142 0.000 0.817 2199 P CB -0.041 31.719 31.700 0.099 0.000 0.785 2200 W N -0.482 120.844 121.300 0.043 0.000 2.699 2200 W HA 0.046 4.707 4.660 0.002 0.000 0.249 2200 W C 0.748 177.272 176.519 0.008 0.000 1.280 2200 W CA 0.629 57.993 57.345 0.032 0.000 1.345 2200 W CB -1.596 27.883 29.460 0.032 0.000 1.128 2200 W HN -0.127 nan 8.180 nan 0.000 0.642 2201 D N 1.163 121.481 120.400 -0.136 0.000 2.354 2201 D HA 0.022 4.664 4.640 0.003 0.000 0.209 2201 D C 1.386 177.649 176.300 -0.061 0.000 1.015 2201 D CA 1.152 55.135 54.000 -0.028 0.000 0.867 2201 D CB 0.239 40.962 40.800 -0.129 0.000 0.933 2201 D HN 0.487 nan 8.370 nan 0.000 0.520 2202 I N -4.254 116.249 120.570 -0.111 0.000 4.620 2202 I HA 0.383 4.554 4.170 0.003 0.000 0.347 2202 I C 1.537 177.678 176.117 0.040 0.000 1.302 2202 I CA -0.598 60.665 61.300 -0.062 0.000 1.277 2202 I CB -0.233 37.639 38.000 -0.214 0.000 1.566 2202 I HN -0.225 nan 8.210 nan 0.000 0.547 2203 A N 1.646 124.494 122.820 0.047 0.000 1.902 2203 A HA 0.172 4.493 4.320 0.003 0.000 0.217 2203 A C 2.494 180.135 177.584 0.095 0.000 1.181 2203 A CA 2.182 54.268 52.037 0.083 0.000 0.623 2203 A CB -0.901 18.148 19.000 0.083 0.000 0.818 2203 A HN 0.564 nan 8.150 nan 0.000 0.443 2204 A N -0.614 122.259 122.820 0.088 0.000 1.930 2204 A HA 0.188 4.509 4.320 0.003 0.000 0.217 2204 A C 2.384 180.021 177.584 0.087 0.000 1.175 2204 A CA 1.746 53.835 52.037 0.087 0.000 0.627 2204 A CB -1.292 17.755 19.000 0.079 0.000 0.815 2204 A HN 0.718 nan 8.150 nan 0.000 0.443 2205 G N -0.073 108.769 108.800 0.069 0.000 2.432 2205 G HA2 -0.117 3.844 3.960 0.003 0.000 0.219 2205 G HA3 -0.117 3.844 3.960 0.003 0.000 0.219 2205 G C 1.477 176.520 174.900 0.238 0.000 1.135 2205 G CA 1.207 46.334 45.100 0.045 0.000 0.767 2205 G HN 0.518 nan 8.290 nan 0.000 0.550 2206 L N 0.584 122.017 121.223 0.351 0.000 1.994 2206 L HA 0.060 4.402 4.340 0.003 0.000 0.208 2206 L C 2.499 179.505 176.870 0.227 0.000 1.071 2206 L CA 1.774 56.843 54.840 0.381 0.000 0.745 2206 L CB -0.630 41.599 42.059 0.282 0.000 0.892 2206 L HN 0.168 nan 8.230 nan 0.000 0.431 2207 I N -0.472 120.191 120.570 0.155 0.000 2.286 2207 I HA -0.262 3.910 4.170 0.003 0.000 0.248 2207 I C 2.216 178.401 176.117 0.112 0.000 1.115 2207 I CA 1.551 62.919 61.300 0.113 0.000 1.392 2207 I CB -0.289 37.765 38.000 0.091 0.000 1.065 2207 I HN 0.352 nan 8.210 nan 0.000 0.418 2208 I N -0.872 119.768 120.570 0.116 0.000 2.163 2208 I HA -0.260 3.911 4.170 0.003 0.000 0.240 2208 I C 2.409 178.582 176.117 0.093 0.000 1.081 2208 I CA 1.309 62.663 61.300 0.089 0.000 1.353 2208 I CB -0.491 37.548 38.000 0.065 0.000 1.054 2208 I HN 0.015 nan 8.210 nan 0.000 0.407 2209 V N 0.744 120.746 119.914 0.146 0.000 2.407 2209 V HA -0.276 3.845 4.120 0.003 0.000 0.248 2209 V C 2.436 178.617 176.094 0.145 0.000 1.055 2209 V CA 1.765 64.173 62.300 0.179 0.000 1.049 2209 V CB -0.669 31.353 31.823 0.331 0.000 0.662 2209 V HN 0.358 nan 8.190 nan 0.000 0.455 2210 K N -0.356 120.126 120.400 0.138 0.000 2.025 2210 K HA -0.127 4.194 4.320 0.003 0.000 0.207 2210 K C 2.128 178.762 176.600 0.057 0.000 1.049 2210 K CA 1.181 57.521 56.287 0.088 0.000 0.933 2210 K CB -0.129 32.417 32.500 0.076 0.000 0.714 2210 K HN 0.364 nan 8.250 nan 0.000 0.438 2211 E N -0.071 120.162 120.200 0.055 0.000 2.409 2211 E HA -0.098 4.253 4.350 0.003 0.000 0.198 2211 E C 1.104 177.704 176.600 0.001 0.000 1.024 2211 E CA 0.438 56.856 56.400 0.031 0.000 0.861 2211 E CB 0.242 29.968 29.700 0.044 0.000 0.788 2211 E HN 0.255 nan 8.360 nan 0.000 0.521 2212 A N -0.206 122.623 122.820 0.015 0.000 2.379 2212 A HA 0.401 4.722 4.320 0.003 0.000 0.236 2212 A C 1.513 179.105 177.584 0.014 0.000 1.272 2212 A CA 0.670 52.705 52.037 -0.004 0.000 0.886 2212 A CB 0.020 19.027 19.000 0.013 0.000 0.962 2212 A HN 0.210 nan 8.150 nan 0.000 0.504 2213 G N -1.785 107.028 108.800 0.022 0.000 2.157 2213 G HA2 -0.066 3.895 3.960 0.003 0.000 0.248 2213 G HA3 -0.066 3.895 3.960 0.003 0.000 0.248 2213 G C 0.750 175.676 174.900 0.043 0.000 0.979 2213 G CA 0.345 45.459 45.100 0.024 0.000 0.650 2213 G HN 1.313 nan 8.290 nan 0.000 0.529 2214 G N -1.191 107.651 108.800 0.071 0.000 2.531 2214 G HA2 0.706 4.667 3.960 0.003 0.000 0.281 2214 G HA3 0.706 4.667 3.960 0.003 0.000 0.281 2214 G C -0.161 174.776 174.900 0.061 0.000 1.382 2214 G CA -0.445 44.715 45.100 0.100 0.000 1.045 2214 G HN 0.447 nan 8.290 nan 0.000 0.533 2215 M N -0.477 119.160 119.600 0.062 0.000 2.464 2215 M HA 0.526 5.007 4.480 0.003 0.000 0.308 2215 M C -1.526 174.756 176.300 -0.030 0.000 1.127 2215 M CA -0.666 54.568 55.300 -0.110 0.000 0.913 2215 M CB 2.712 35.050 32.600 -0.437 0.000 1.689 2215 M HN 0.190 nan 8.290 nan 0.000 0.445 2216 V N 2.221 122.075 119.914 -0.100 0.000 2.509 2216 V HA 0.560 4.682 4.120 0.003 0.000 0.289 2216 V C -0.416 175.596 176.094 -0.137 0.000 1.026 2216 V CA -0.591 61.649 62.300 -0.101 0.000 0.872 2216 V CB 1.495 33.257 31.823 -0.101 0.000 1.017 2216 V HN 0.967 nan 8.190 nan 0.000 0.436 2217 T N -0.050 114.472 114.554 -0.054 0.000 2.865 2217 T HA 0.707 5.058 4.350 0.003 0.000 0.294 2217 T C -0.544 174.067 174.700 -0.149 0.000 1.119 2217 T CA -0.816 61.237 62.100 -0.079 0.000 1.007 2217 T CB 2.222 71.131 68.868 0.069 0.000 1.225 2217 T HN 0.575 nan 8.240 nan 0.000 0.515 2218 D N 0.176 120.447 120.400 -0.215 0.000 2.356 2218 D HA 0.182 4.823 4.640 0.003 0.000 0.258 2218 D C 0.778 177.120 176.300 0.070 0.000 1.279 2218 D CA -0.873 52.976 54.000 -0.252 0.000 1.016 2218 D CB 0.023 40.657 40.800 -0.276 0.000 1.107 2218 D HN 0.551 nan 8.370 nan 0.000 0.544 2219 F N -0.925 118.966 119.950 -0.098 0.000 2.641 2219 F HA -0.113 4.415 4.527 0.002 0.000 0.298 2219 F C 2.245 178.025 175.800 -0.033 0.000 1.146 2219 F CA 0.416 58.391 58.000 -0.042 0.000 1.464 2219 F CB 0.112 39.122 39.000 0.016 0.000 1.101 2219 F HN 0.328 nan 8.300 nan 0.000 0.585 2220 S N -1.007 114.776 115.700 0.138 0.000 2.456 2220 S HA 0.289 4.760 4.470 0.003 0.000 0.224 2220 S C 1.595 176.222 174.600 0.045 0.000 1.035 2220 S CA 0.680 58.921 58.200 0.067 0.000 0.940 2220 S CB 0.808 64.028 63.200 0.034 0.000 0.799 2220 S HN 0.390 nan 8.310 nan 0.000 0.508 2221 G N 0.156 108.985 108.800 0.049 0.000 2.227 2221 G HA2 -0.114 3.848 3.960 0.003 0.000 0.168 2221 G HA3 -0.114 3.848 3.960 0.003 0.000 0.168 2221 G C -0.258 174.649 174.900 0.011 0.000 1.006 2221 G CA -0.412 44.725 45.100 0.062 0.000 0.684 2221 G HN 0.429 nan 8.290 nan 0.000 0.489 2222 K N 1.676 122.060 120.400 -0.026 0.000 2.276 2222 K HA 0.418 4.739 4.320 0.003 0.000 0.283 2222 K C 0.520 177.061 176.600 -0.099 0.000 1.044 2222 K CA -0.412 55.838 56.287 -0.062 0.000 0.944 2222 K CB 0.978 33.434 32.500 -0.073 0.000 1.012 2222 K HN 0.344 nan 8.250 nan 0.000 0.472 2223 E N 2.641 122.782 120.200 -0.098 0.000 2.341 2223 E HA 0.066 4.417 4.350 0.003 0.000 0.256 2223 E C -0.703 175.806 176.600 -0.152 0.000 1.125 2223 E CA -0.246 56.082 56.400 -0.119 0.000 0.939 2223 E CB 0.323 29.965 29.700 -0.097 0.000 0.991 2223 E HN 0.589 nan 8.360 nan 0.000 0.458 2224 A N 4.573 127.267 122.820 -0.211 0.000 2.242 2224 A HA 0.422 4.743 4.320 0.003 0.000 0.304 2224 A C 0.056 177.525 177.584 -0.192 0.000 1.100 2224 A CA -0.186 51.690 52.037 -0.269 0.000 0.860 2224 A CB 0.744 19.455 19.000 -0.482 0.000 1.168 2224 A HN 0.884 nan 8.150 nan 0.000 0.503 2225 N N -1.271 117.311 118.700 -0.198 0.000 2.342 2225 N HA 0.438 5.180 4.740 0.003 0.000 0.128 2225 N C 1.407 176.875 175.510 -0.069 0.000 1.745 2225 N CA 0.330 53.308 53.050 -0.121 0.000 1.221 2225 N CB -0.428 37.959 38.487 -0.167 0.000 1.349 2225 N HN 0.629 nan 8.380 nan 0.000 0.294 2226 A N -0.621 122.084 122.820 -0.192 0.000 1.915 2226 A HA 0.064 4.385 4.320 0.003 0.000 0.220 2226 A C 0.234 177.861 177.584 0.072 0.000 1.198 2226 A CA 2.274 54.226 52.037 -0.141 0.000 0.647 2226 A CB -1.348 17.447 19.000 -0.342 0.000 0.825 2226 A HN 0.681 nan 8.150 nan 0.000 0.456 2227 F N -6.992 113.022 119.950 0.107 0.000 2.926 2227 F HA 0.670 5.198 4.527 0.003 0.000 0.321 2227 F C 0.174 175.920 175.800 -0.091 0.000 1.168 2227 F CA -0.432 57.674 58.000 0.176 0.000 0.890 2227 F CB 0.819 39.850 39.000 0.052 0.000 1.357 2227 F HN -0.232 nan 8.300 nan 0.000 0.468 2228 S N -0.751 115.052 115.700 0.172 0.000 2.436 2228 S HA 0.101 4.573 4.470 0.003 0.000 0.207 2228 S C 0.541 175.052 174.600 -0.148 0.000 0.847 2228 S CA 0.216 58.348 58.200 -0.114 0.000 1.623 2228 S CB 0.150 63.066 63.200 -0.474 0.000 1.267 2228 S HN 0.851 nan 8.310 nan 0.000 0.591 2229 K N 1.616 121.998 120.400 -0.030 0.000 3.471 2229 K HA -0.195 4.127 4.320 0.003 0.000 0.289 2229 K C -0.692 175.749 176.600 -0.265 0.000 0.879 2229 K CA 2.054 58.249 56.287 -0.153 0.000 1.257 2229 K CB -1.893 30.466 32.500 -0.235 0.000 1.334 2229 K HN 0.820 nan 8.250 nan 0.000 0.491 2230 N N -0.789 117.671 118.700 -0.400 0.000 2.249 2230 N HA 0.643 5.384 4.740 0.003 0.000 0.296 2230 N C -0.880 174.242 175.510 -0.646 0.000 1.051 2230 N CA -0.839 51.746 53.050 -0.774 0.000 0.815 2230 N CB 1.283 38.929 38.487 -1.401 0.000 1.487 2230 N HN -0.108 nan 8.380 nan 0.000 0.475 2231 F N 0.788 120.396 119.950 -0.569 0.000 2.599 2231 F HA 0.613 5.142 4.527 0.002 0.000 0.311 2231 F C -0.421 175.337 175.800 -0.070 0.000 1.076 2231 F CA -0.810 57.002 58.000 -0.313 0.000 0.937 2231 F CB 2.066 40.862 39.000 -0.339 0.000 1.282 2231 F HN 0.342 nan 8.300 nan 0.000 0.460 2232 I N 3.010 123.598 120.570 0.031 0.000 2.534 2232 I HA 0.331 4.503 4.170 0.003 0.000 0.286 2232 I C -1.516 174.674 176.117 0.123 0.000 1.094 2232 I CA -0.434 60.950 61.300 0.140 0.000 1.055 2232 I CB 1.587 39.605 38.000 0.031 0.000 1.225 2232 I HN 0.309 nan 8.210 nan 0.000 0.435 2233 F N 4.307 124.466 119.950 0.349 0.000 2.443 2233 F HA 0.726 5.254 4.527 0.002 0.000 0.335 2233 F C 0.557 176.615 175.800 0.429 0.000 1.104 2233 F CA -0.471 57.766 58.000 0.394 0.000 1.013 2233 F CB 2.057 41.295 39.000 0.397 0.000 1.136 2233 F HN 0.475 nan 8.300 nan 0.000 0.470 2234 S N 0.285 116.325 115.700 0.567 0.000 2.636 2234 S HA 0.240 4.712 4.470 0.003 0.000 0.266 2234 S C -0.164 174.635 174.600 0.332 0.000 1.147 2234 S CA -0.897 57.592 58.200 0.482 0.000 0.815 2234 S CB 1.020 64.524 63.200 0.506 0.000 1.119 2234 S HN 0.551 nan 8.310 nan 0.000 0.470 2235 N N 0.517 119.380 118.700 0.271 0.000 2.571 2235 N HA 0.199 4.940 4.740 0.003 0.000 0.189 2235 N C 1.481 177.075 175.510 0.140 0.000 1.154 2235 N CA 1.405 54.563 53.050 0.179 0.000 0.907 2235 N CB -0.770 37.808 38.487 0.151 0.000 0.977 2235 N HN 1.879 nan 8.380 nan 0.000 0.449 2236 G N -0.114 108.787 108.800 0.168 0.000 2.225 2236 G HA2 -0.295 3.667 3.960 0.003 0.000 0.254 2236 G HA3 -0.295 3.667 3.960 0.003 0.000 0.254 2236 G C 0.673 175.634 174.900 0.100 0.000 0.988 2236 G CA 0.511 45.671 45.100 0.100 0.000 0.625 2236 G HN 0.392 nan 8.290 nan 0.000 0.527 2237 L N 0.323 121.612 121.223 0.110 0.000 2.477 2237 L HA 0.391 4.733 4.340 0.003 0.000 0.220 2237 L C 2.160 179.081 176.870 0.086 0.000 1.106 2237 L CA 1.234 56.124 54.840 0.084 0.000 0.851 2237 L CB -0.003 42.100 42.059 0.074 0.000 0.994 2237 L HN 0.576 nan 8.230 nan 0.000 0.462 2238 I N -6.311 114.327 120.570 0.114 0.000 3.994 2238 I HA 0.181 4.352 4.170 0.003 0.000 0.323 2238 I C 1.710 177.854 176.117 0.044 0.000 1.501 2238 I CA -0.254 61.088 61.300 0.071 0.000 1.112 2238 I CB -0.187 37.858 38.000 0.075 0.000 1.254 2238 I HN -0.071 nan 8.210 nan 0.000 0.495 2239 H N 2.328 121.404 119.070 0.009 0.000 2.319 2239 H HA -0.177 4.380 4.556 0.003 0.000 0.297 2239 H C 1.598 176.900 175.328 -0.045 0.000 1.097 2239 H CA 2.837 58.882 56.048 -0.006 0.000 1.285 2239 H CB 0.205 29.979 29.762 0.020 0.000 1.368 2239 H HN 0.365 nan 8.280 nan 0.000 0.495 2240 D N 0.132 120.570 120.400 0.063 0.000 2.117 2240 D HA -0.130 4.512 4.640 0.003 0.000 0.197 2240 D C 2.075 178.326 176.300 -0.081 0.000 0.987 2240 D CA 1.374 55.371 54.000 -0.005 0.000 0.829 2240 D CB -0.259 40.550 40.800 0.016 0.000 0.961 2240 D HN 0.511 nan 8.370 nan 0.000 0.460 2241 E N 0.372 120.520 120.200 -0.087 0.000 2.110 2241 E HA -0.107 4.245 4.350 0.003 0.000 0.193 2241 E C 2.307 178.785 176.600 -0.203 0.000 0.988 2241 E CA 0.348 56.675 56.400 -0.121 0.000 0.804 2241 E CB -0.214 29.427 29.700 -0.098 0.000 0.745 2241 E HN 0.099 nan 8.360 nan 0.000 0.458 2242 V N 0.076 119.815 119.914 -0.291 0.000 2.379 2242 V HA -0.192 3.930 4.120 0.003 0.000 0.245 2242 V C 2.168 178.079 176.094 -0.306 0.000 1.044 2242 V CA 1.188 63.237 62.300 -0.417 0.000 1.036 2242 V CB -0.318 31.114 31.823 -0.651 0.000 0.664 2242 V HN 0.143 nan 8.190 nan 0.000 0.453 2243 V N 0.368 120.111 119.914 -0.285 0.000 2.490 2243 V HA -0.257 3.864 4.120 0.003 0.000 0.250 2243 V C 2.528 178.515 176.094 -0.178 0.000 1.061 2243 V CA 2.065 64.229 62.300 -0.226 0.000 1.064 2243 V CB -0.715 31.018 31.823 -0.150 0.000 0.670 2243 V HN 0.541 nan 8.190 nan 0.000 0.461 2244 K N 0.559 120.867 120.400 -0.154 0.000 1.985 2244 K HA -0.162 4.160 4.320 0.003 0.000 0.210 2244 K C 2.090 178.602 176.600 -0.147 0.000 1.047 2244 K CA 2.016 58.227 56.287 -0.126 0.000 0.932 2244 K CB -0.441 31.993 32.500 -0.109 0.000 0.716 2244 K HN 0.368 nan 8.250 nan 0.000 0.439 2245 V N 1.421 121.228 119.914 -0.178 0.000 2.343 2245 V HA -0.210 3.912 4.120 0.003 0.000 0.247 2245 V C 2.632 178.616 176.094 -0.184 0.000 1.051 2245 V CA 1.473 63.653 62.300 -0.199 0.000 1.036 2245 V CB -0.340 31.321 31.823 -0.270 0.000 0.654 2245 V HN 0.102 nan 8.190 nan 0.000 0.451 2246 V N 0.702 120.510 119.914 -0.177 0.000 2.287 2246 V HA -0.291 3.830 4.120 0.003 0.000 0.248 2246 V C 2.255 178.188 176.094 -0.267 0.000 1.053 2246 V CA 2.539 64.696 62.300 -0.238 0.000 1.027 2246 V CB -0.955 30.556 31.823 -0.521 0.000 0.646 2246 V HN 0.566 nan 8.190 nan 0.000 0.447 2247 N N -0.308 118.267 118.700 -0.209 0.000 2.188 2247 N HA -0.124 4.617 4.740 0.003 0.000 0.184 2247 N C 1.795 177.244 175.510 -0.102 0.000 1.018 2247 N CA 1.130 54.106 53.050 -0.124 0.000 0.858 2247 N CB -0.154 38.286 38.487 -0.077 0.000 0.989 2247 N HN 0.573 nan 8.380 nan 0.000 0.426 2248 E N 0.059 120.187 120.200 -0.119 0.000 2.012 2248 E HA -0.165 4.187 4.350 0.003 0.000 0.197 2248 E C 1.891 178.418 176.600 -0.122 0.000 1.007 2248 E CA 1.426 57.761 56.400 -0.110 0.000 0.816 2248 E CB -0.215 29.410 29.700 -0.126 0.000 0.762 2248 E HN 0.080 nan 8.360 nan 0.000 0.451 2249 V N 1.269 121.081 119.914 -0.171 0.000 2.252 2249 V HA -0.255 3.867 4.120 0.003 0.000 0.249 2249 V C 2.393 178.379 176.094 -0.179 0.000 1.056 2249 V CA 1.810 63.976 62.300 -0.223 0.000 1.022 2249 V CB -0.626 30.977 31.823 -0.366 0.000 0.641 2249 V HN 0.195 nan 8.190 nan 0.000 0.445 2250 V N 0.954 120.783 119.914 -0.142 0.000 2.490 2250 V HA -0.252 3.870 4.120 0.003 0.000 0.250 2250 V C 2.559 178.650 176.094 -0.005 0.000 1.061 2250 V CA 2.567 64.819 62.300 -0.079 0.000 1.064 2250 V CB -0.358 31.438 31.823 -0.045 0.000 0.670 2250 V HN 0.913 nan 8.190 nan 0.000 0.461 2251 E N -0.483 119.704 120.200 -0.021 0.000 2.122 2251 E HA -0.257 4.095 4.350 0.003 0.000 0.190 2251 E C 2.104 178.700 176.600 -0.007 0.000 0.977 2251 E CA 1.170 57.571 56.400 0.001 0.000 0.820 2251 E CB -0.638 29.056 29.700 -0.010 0.000 0.770 2251 E HN 0.733 nan 8.360 nan 0.000 0.462 2252 E N 0.642 120.820 120.200 -0.037 0.000 2.331 2252 E HA -0.153 4.198 4.350 0.003 0.000 0.199 2252 E C 1.364 177.954 176.600 -0.015 0.000 1.008 2252 E CA 0.833 57.210 56.400 -0.037 0.000 0.843 2252 E CB 0.059 29.717 29.700 -0.069 0.000 0.761 2252 E HN 0.431 nan 8.360 nan 0.000 0.507 2253 I N -0.794 119.776 120.570 0.000 0.000 6.079 2253 I HA 0.275 4.446 4.170 0.003 0.000 0.229 2253 I C 1.350 177.507 176.117 0.067 0.000 0.875 2253 I CA 0.245 61.570 61.300 0.042 0.000 1.748 2253 I CB -0.473 37.571 38.000 0.074 0.000 1.402 2253 I HN 0.228 nan 8.210 nan 0.000 0.461 2254 G N 0.000 108.866 108.800 0.110 0.000 5.446 2254 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 2254 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2254 G CA 0.000 45.166 45.100 0.110 0.000 0.502 2254 G HN 0.000 nan 8.290 nan 0.000 0.925