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 1czd_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MKLSKDTTAL LKNFATINSG IMLKSGQFIM TRAVNGTTYA EANISDVIDF DATA SEQUENCE DVAIYDLNGF LGILSLVNDD AEISQSEDGN IKIADARSTI FWPAADPSTV DATA SEQUENCE VAPNKPIPFP VASAVTEIKA EDLQQLLRVS RGLQIDTIAI TVKEGKIVIN DATA SEQUENCE GFNKVEDSAL TRVKYSLTLG DYDGENTFNF IINMANMKMQ PGNYKLLLWA DATA SEQUENCE KGKQGAAKFE GEHANYVVAL EADSTHDF 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 0.000 176.343 176.300 0.072 0.000 1.140 2001 M CA 0.000 55.364 55.300 0.107 0.000 0.988 2001 M CB 0.000 32.667 32.600 0.111 0.000 1.302 2002 K N 2.770 123.191 120.400 0.036 0.000 2.507 2002 K HA 0.701 5.021 4.320 -0.000 0.000 0.252 2002 K C -1.539 175.058 176.600 -0.005 0.000 0.943 2002 K CA -0.620 55.674 56.287 0.012 0.000 0.808 2002 K CB 2.689 35.191 32.500 0.003 0.000 1.142 2002 K HN 0.648 nan 8.250 nan 0.000 0.426 2003 L N 3.024 124.236 121.223 -0.019 0.000 2.257 2003 L HA 0.241 4.581 4.340 -0.000 0.000 0.290 2003 L C 0.783 177.621 176.870 -0.052 0.000 1.044 2003 L CA -0.533 54.284 54.840 -0.038 0.000 0.810 2003 L CB 1.175 43.210 42.059 -0.041 0.000 1.193 2003 L HN 0.739 nan 8.230 nan 0.000 0.425 2004 S N 2.440 118.112 115.700 -0.048 0.000 2.617 2004 S HA 0.131 4.601 4.470 -0.000 0.000 0.259 2004 S C 1.102 175.668 174.600 -0.057 0.000 1.301 2004 S CA -0.529 57.643 58.200 -0.047 0.000 0.984 2004 S CB 0.914 64.092 63.200 -0.037 0.000 0.954 2004 S HN 0.768 nan 8.310 nan 0.000 0.572 2005 K N 0.307 120.676 120.400 -0.052 0.000 2.147 2005 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 2005 K C 0.838 177.407 176.600 -0.053 0.000 1.049 2005 K CA 1.641 57.895 56.287 -0.056 0.000 0.936 2005 K CB -0.518 31.954 32.500 -0.046 0.000 0.722 2005 K HN 0.617 nan 8.250 nan 0.000 0.446 2006 D N 0.843 121.222 120.400 -0.036 0.000 2.224 2006 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 2006 D C 1.520 177.792 176.300 -0.046 0.000 0.965 2006 D CA 1.169 55.160 54.000 -0.016 0.000 0.852 2006 D CB 0.060 40.872 40.800 0.020 0.000 0.947 2006 D HN 0.265 nan 8.370 nan 0.000 0.494 2007 T N 0.724 115.234 114.554 -0.072 0.000 2.851 2007 T HA -0.094 4.256 4.350 -0.000 0.000 0.262 2007 T C 2.288 176.903 174.700 -0.141 0.000 1.043 2007 T CA 1.770 63.801 62.100 -0.114 0.000 1.140 2007 T CB -0.146 68.662 68.868 -0.100 0.000 0.872 2007 T HN 0.300 nan 8.240 nan 0.000 0.446 2008 T N 0.924 115.410 114.554 -0.114 0.000 2.833 2008 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 2008 T C 2.202 176.828 174.700 -0.123 0.000 1.054 2008 T CA 1.036 63.064 62.100 -0.120 0.000 1.135 2008 T CB -0.459 68.336 68.868 -0.121 0.000 0.869 2008 T HN 0.293 nan 8.240 nan 0.000 0.466 2009 A N 1.276 124.029 122.820 -0.112 0.000 1.930 2009 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 2009 A C 2.376 179.881 177.584 -0.131 0.000 1.175 2009 A CA 0.984 52.958 52.037 -0.105 0.000 0.627 2009 A CB -0.814 18.132 19.000 -0.090 0.000 0.815 2009 A HN 0.509 nan 8.150 nan 0.000 0.443 2010 L N -0.690 120.421 121.223 -0.185 0.000 2.072 2010 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 2010 L C 2.495 179.091 176.870 -0.456 0.000 1.079 2010 L CA 0.886 55.541 54.840 -0.308 0.000 0.752 2010 L CB -0.309 41.515 42.059 -0.392 0.000 0.906 2010 L HN 0.369 nan 8.230 nan 0.000 0.436 2011 L N -0.321 120.676 121.223 -0.376 0.000 2.131 2011 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 2011 L C 2.609 179.409 176.870 -0.116 0.000 1.092 2011 L CA 1.252 55.917 54.840 -0.292 0.000 0.759 2011 L CB -0.418 41.536 42.059 -0.174 0.000 0.903 2011 L HN 0.274 nan 8.230 nan 0.000 0.435 2012 K N 0.241 120.584 120.400 -0.095 0.000 2.097 2012 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 2012 K C 1.978 178.583 176.600 0.008 0.000 1.050 2012 K CA 1.233 57.495 56.287 -0.041 0.000 0.938 2012 K CB -0.058 32.409 32.500 -0.055 0.000 0.718 2012 K HN 0.301 nan 8.250 nan 0.000 0.442 2013 N N 0.034 118.750 118.700 0.026 0.000 2.216 2013 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 2013 N C 1.551 177.221 175.510 0.267 0.000 1.017 2013 N CA 0.865 53.988 53.050 0.121 0.000 0.861 2013 N CB -0.038 38.542 38.487 0.154 0.000 0.986 2013 N HN 0.056 nan 8.380 nan 0.000 0.428 2014 F N 1.903 121.838 119.950 -0.025 0.000 2.171 2014 F HA 0.085 4.612 4.527 -0.000 0.000 0.300 2014 F C 2.653 178.425 175.800 -0.047 0.000 1.090 2014 F CA 0.534 58.506 58.000 -0.048 0.000 1.293 2014 F CB -1.214 37.727 39.000 -0.100 0.000 1.013 2014 F HN 0.084 nan 8.300 nan 0.000 0.486 2015 A N -0.143 122.768 122.820 0.153 0.000 2.024 2015 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 2015 A C 2.210 179.813 177.584 0.030 0.000 1.164 2015 A CA 2.166 54.239 52.037 0.061 0.000 0.643 2015 A CB -1.370 17.649 19.000 0.033 0.000 0.806 2015 A HN 0.434 nan 8.150 nan 0.000 0.451 2016 T N -2.468 112.108 114.554 0.037 0.000 3.035 2016 T HA 0.089 4.439 4.350 -0.000 0.000 0.268 2016 T C 1.660 176.355 174.700 -0.009 0.000 1.109 2016 T CA 1.177 63.281 62.100 0.006 0.000 1.119 2016 T CB -0.381 68.486 68.868 -0.002 0.000 0.900 2016 T HN 0.400 nan 8.240 nan 0.000 0.503 2017 I N 0.594 121.161 120.570 -0.005 0.000 2.429 2017 I HA 0.178 4.348 4.170 -0.000 0.000 0.247 2017 I C 0.859 176.951 176.117 -0.041 0.000 1.099 2017 I CA 0.373 61.650 61.300 -0.039 0.000 1.422 2017 I CB 0.134 38.080 38.000 -0.091 0.000 1.112 2017 I HN 0.252 nan 8.210 nan 0.000 0.430 2018 N N -0.097 118.583 118.700 -0.034 0.000 2.519 2018 N HA 0.049 4.789 4.740 -0.000 0.000 0.291 2018 N C 0.554 176.043 175.510 -0.036 0.000 1.107 2018 N CA 0.055 53.083 53.050 -0.038 0.000 0.904 2018 N CB 1.679 40.140 38.487 -0.042 0.000 1.500 2018 N HN -0.012 nan 8.380 nan 0.000 0.510 2019 S N 0.883 116.547 115.700 -0.060 0.000 2.465 2019 S HA 0.038 4.508 4.470 -0.000 0.000 0.241 2019 S C 0.966 175.501 174.600 -0.108 0.000 1.000 2019 S CA 0.783 58.934 58.200 -0.083 0.000 0.964 2019 S CB -0.129 62.998 63.200 -0.123 0.000 0.763 2019 S HN 0.577 nan 8.310 nan 0.000 0.512 2020 G N -0.140 108.596 108.800 -0.105 0.000 2.600 2020 G HA2 0.765 4.725 3.960 -0.000 0.000 0.303 2020 G HA3 0.765 4.725 3.960 -0.000 0.000 0.303 2020 G C -1.323 173.561 174.900 -0.027 0.000 1.253 2020 G CA -0.965 44.084 45.100 -0.085 0.000 0.974 2020 G HN 0.394 nan 8.290 nan 0.000 0.483 2021 I N -0.564 119.999 120.570 -0.011 0.000 3.004 2021 I HA 0.629 4.799 4.170 -0.000 0.000 0.305 2021 I C -1.650 174.462 176.117 -0.008 0.000 1.312 2021 I CA -1.327 59.972 61.300 -0.002 0.000 0.992 2021 I CB 2.488 40.493 38.000 0.009 0.000 1.282 2021 I HN 0.535 nan 8.210 nan 0.000 0.449 2022 M N 6.767 126.367 119.600 -0.001 0.000 2.078 2022 M HA 0.522 5.002 4.480 -0.000 0.000 0.320 2022 M C -1.966 174.321 176.300 -0.022 0.000 0.969 2022 M CA -0.283 55.015 55.300 -0.004 0.000 0.929 2022 M CB 0.892 33.505 32.600 0.022 0.000 1.504 2022 M HN 0.345 nan 8.290 nan 0.000 0.419 2023 L N 5.012 126.193 121.223 -0.071 0.000 2.334 2023 L HA 0.559 4.899 4.340 -0.000 0.000 0.277 2023 L C -0.039 176.780 176.870 -0.086 0.000 1.075 2023 L CA -0.485 54.292 54.840 -0.104 0.000 0.804 2023 L CB 1.025 42.961 42.059 -0.205 0.000 1.174 2023 L HN 0.632 nan 8.230 nan 0.000 0.438 2024 K N 1.045 121.416 120.400 -0.049 0.000 2.464 2024 K HA 0.330 4.650 4.320 -0.000 0.000 0.253 2024 K C -0.621 175.970 176.600 -0.016 0.000 0.933 2024 K CA -0.749 55.527 56.287 -0.018 0.000 0.801 2024 K CB 2.240 34.763 32.500 0.037 0.000 1.271 2024 K HN 0.680 nan 8.250 nan 0.000 0.430 2025 S N 0.650 116.345 115.700 -0.008 0.000 2.642 2025 S HA 0.342 4.812 4.470 -0.000 0.000 0.308 2025 S C 0.618 175.237 174.600 0.031 0.000 1.255 2025 S CA 0.386 58.594 58.200 0.012 0.000 1.057 2025 S CB 0.124 63.351 63.200 0.045 0.000 0.785 2025 S HN 0.967 nan 8.310 nan 0.000 0.500 2026 G N 2.120 110.938 108.800 0.031 0.000 2.278 2026 G HA2 0.129 4.089 3.960 -0.000 0.000 0.265 2026 G HA3 0.129 4.089 3.960 -0.000 0.000 0.265 2026 G C -1.159 173.773 174.900 0.054 0.000 1.329 2026 G CA -0.762 44.368 45.100 0.050 0.000 1.017 2026 G HN 0.640 nan 8.290 nan 0.000 0.472 2027 Q N -0.389 119.463 119.800 0.088 0.000 2.217 2027 Q HA 0.485 4.825 4.340 -0.000 0.000 0.340 2027 Q C -1.249 174.849 176.000 0.163 0.000 0.893 2027 Q CA -0.130 55.721 55.803 0.080 0.000 1.142 2027 Q CB 1.230 30.003 28.738 0.058 0.000 1.288 2027 Q HN 0.422 nan 8.270 nan 0.000 0.426 2028 F N 1.450 121.389 119.950 -0.018 0.000 2.596 2028 F HA 0.556 5.083 4.527 0.000 0.000 0.311 2028 F C -1.519 174.281 175.800 0.000 0.000 1.116 2028 F CA -1.091 56.907 58.000 -0.004 0.000 0.957 2028 F CB 1.341 40.347 39.000 0.011 0.000 1.250 2028 F HN 0.018 nan 8.300 nan 0.000 0.444 2029 I N 4.495 124.667 120.570 -0.664 0.000 2.892 2029 I HA 0.848 5.018 4.170 -0.000 0.000 0.306 2029 I C -1.180 174.600 176.117 -0.561 0.000 1.078 2029 I CA -1.156 59.909 61.300 -0.392 0.000 1.032 2029 I CB 2.360 40.211 38.000 -0.248 0.000 1.229 2029 I HN 0.854 nan 8.210 nan 0.000 0.435 2030 M N 2.139 121.655 119.600 -0.140 0.000 2.732 2030 M HA 0.769 5.249 4.480 -0.000 0.000 0.272 2030 M C -1.080 175.108 176.300 -0.187 0.000 1.203 2030 M CA -0.364 54.801 55.300 -0.225 0.000 0.841 2030 M CB 2.347 34.946 32.600 -0.003 0.000 1.685 2030 M HN 0.779 nan 8.290 nan 0.000 0.492 2031 T N 0.047 114.330 114.554 -0.451 0.000 2.775 2031 T HA 0.744 5.094 4.350 -0.000 0.000 0.320 2031 T C -2.274 172.242 174.700 -0.307 0.000 1.597 2031 T CA -0.870 61.055 62.100 -0.291 0.000 1.022 2031 T CB 1.808 70.520 68.868 -0.260 0.000 1.485 2031 T HN 1.135 nan 8.240 nan 0.000 0.494 2032 R N 1.416 121.844 120.500 -0.120 0.000 2.668 2032 R HA 0.872 5.212 4.340 -0.000 0.000 0.272 2032 R C -0.536 175.744 176.300 -0.034 0.000 1.019 2032 R CA -1.038 55.037 56.100 -0.042 0.000 0.894 2032 R CB 1.286 31.636 30.300 0.084 0.000 1.228 2032 R HN 0.737 nan 8.270 nan 0.000 0.460 2033 A N 1.843 124.648 122.820 -0.025 0.000 2.483 2033 A HA 0.207 4.527 4.320 -0.000 0.000 0.238 2033 A C 1.237 178.821 177.584 0.000 0.000 1.070 2033 A CA -0.468 51.558 52.037 -0.018 0.000 0.770 2033 A CB 0.398 19.390 19.000 -0.013 0.000 1.008 2033 A HN 0.646 nan 8.150 nan 0.000 0.497 2034 V N 1.776 121.690 119.914 -0.001 0.000 2.453 2034 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 2034 V C 2.076 178.179 176.094 0.015 0.000 1.068 2034 V CA 2.504 64.809 62.300 0.009 0.000 1.070 2034 V CB -1.048 30.779 31.823 0.007 0.000 0.664 2034 V HN 1.073 nan 8.190 nan 0.000 0.461 2035 N N 0.339 119.047 118.700 0.013 0.000 2.322 2035 N HA 0.155 4.895 4.740 -0.000 0.000 0.194 2035 N C 1.271 176.794 175.510 0.023 0.000 1.126 2035 N CA 0.711 53.771 53.050 0.018 0.000 0.845 2035 N CB 0.174 38.670 38.487 0.015 0.000 0.976 2035 N HN 0.413 nan 8.380 nan 0.000 0.475 2036 G N -0.082 108.734 108.800 0.026 0.000 2.203 2036 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 2036 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 2036 G C 0.914 175.840 174.900 0.043 0.000 1.012 2036 G CA 1.199 46.321 45.100 0.036 0.000 0.749 2036 G HN 0.667 nan 8.290 nan 0.000 0.512 2037 T N -3.932 110.644 114.554 0.036 0.000 3.035 2037 T HA 0.354 4.704 4.350 -0.000 0.000 0.259 2037 T C 1.091 175.823 174.700 0.053 0.000 1.078 2037 T CA 1.672 63.796 62.100 0.041 0.000 1.132 2037 T CB 0.627 69.512 68.868 0.029 0.000 0.900 2037 T HN 1.088 nan 8.240 nan 0.000 0.480 2038 T N 0.372 114.954 114.554 0.046 0.000 2.886 2038 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 2038 T C -2.093 172.650 174.700 0.072 0.000 1.012 2038 T CA -0.947 61.186 62.100 0.056 0.000 0.982 2038 T CB 1.553 70.426 68.868 0.007 0.000 1.018 2038 T HN 0.331 nan 8.240 nan 0.000 0.451 2039 Y N 3.154 123.427 120.300 -0.046 0.000 2.446 2039 Y HA 0.748 5.298 4.550 -0.000 0.000 0.345 2039 Y C -0.912 174.875 175.900 -0.189 0.000 0.984 2039 Y CA -0.628 57.409 58.100 -0.105 0.000 1.058 2039 Y CB 1.668 40.092 38.460 -0.060 0.000 1.220 2039 Y HN 0.957 nan 8.280 nan 0.000 0.455 2040 A N 5.135 127.226 122.820 -1.215 0.000 2.515 2040 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 2040 A C -1.539 175.206 177.584 -1.398 0.000 1.059 2040 A CA -0.615 50.656 52.037 -1.277 0.000 0.698 2040 A CB 1.633 19.807 19.000 -1.377 0.000 1.289 2040 A HN 0.845 nan 8.150 nan 0.000 0.404 2041 E N 0.095 119.802 120.200 -0.823 0.000 2.430 2041 E HA 0.822 5.172 4.350 -0.000 0.000 0.279 2041 E C -0.863 175.621 176.600 -0.192 0.000 1.003 2041 E CA -0.840 55.290 56.400 -0.451 0.000 0.801 2041 E CB 1.987 31.622 29.700 -0.108 0.000 1.313 2041 E HN 1.908 nan 8.360 nan 0.000 0.459 2042 A N 1.299 123.909 122.820 -0.351 0.000 2.590 2042 A HA 0.409 4.729 4.320 -0.000 0.000 0.296 2042 A C -1.751 175.705 177.584 -0.214 0.000 1.050 2042 A CA -0.817 51.117 52.037 -0.172 0.000 0.697 2042 A CB 1.262 20.204 19.000 -0.097 0.000 1.277 2042 A HN 0.646 nan 8.150 nan 0.000 0.411 2043 N N 0.705 119.397 118.700 -0.013 0.000 2.472 2043 N HA 0.609 5.349 4.740 -0.000 0.000 0.277 2043 N C -0.162 175.330 175.510 -0.031 0.000 1.081 2043 N CA -0.318 52.763 53.050 0.052 0.000 0.973 2043 N CB 0.972 39.510 38.487 0.086 0.000 1.105 2043 N HN 0.678 nan 8.380 nan 0.000 0.470 2044 I N -1.039 119.509 120.570 -0.036 0.000 2.863 2044 I HA 0.412 4.582 4.170 -0.000 0.000 0.311 2044 I C 0.894 176.991 176.117 -0.033 0.000 1.026 2044 I CA -0.798 60.465 61.300 -0.061 0.000 1.077 2044 I CB 1.967 39.910 38.000 -0.095 0.000 1.262 2044 I HN 0.386 nan 8.210 nan 0.000 0.461 2045 S N 0.045 115.721 115.700 -0.039 0.000 2.605 2045 S HA 0.245 4.715 4.470 -0.000 0.000 0.217 2045 S C -0.000 174.587 174.600 -0.022 0.000 0.958 2045 S CA -0.451 57.732 58.200 -0.028 0.000 0.919 2045 S CB -0.653 62.526 63.200 -0.035 0.000 0.780 2045 S HN 0.711 nan 8.310 nan 0.000 0.507 2046 D N 1.599 121.984 120.400 -0.025 0.000 2.340 2046 D HA 0.482 5.122 4.640 -0.000 0.000 0.243 2046 D C -0.472 175.822 176.300 -0.010 0.000 0.988 2046 D CA -0.494 53.495 54.000 -0.018 0.000 0.959 2046 D CB 2.198 42.982 40.800 -0.027 0.000 1.226 2046 D HN 0.202 nan 8.370 nan 0.000 0.509 2047 V N -1.199 118.715 119.914 0.000 0.000 2.417 2047 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 2047 V C -0.136 175.960 176.094 0.004 0.000 1.024 2047 V CA -0.758 61.547 62.300 0.009 0.000 0.861 2047 V CB 0.955 32.791 31.823 0.022 0.000 0.985 2047 V HN 0.396 nan 8.190 nan 0.000 0.436 2048 I N 5.931 126.491 120.570 -0.016 0.000 2.308 2048 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 2048 I C 0.474 176.580 176.117 -0.019 0.000 1.078 2048 I CA -0.254 61.007 61.300 -0.065 0.000 1.292 2048 I CB 1.042 38.974 38.000 -0.113 0.000 1.423 2048 I HN 0.861 nan 8.210 nan 0.000 0.493 2049 D N 6.551 126.989 120.400 0.062 0.000 2.319 2049 D HA 0.046 4.686 4.640 -0.000 0.000 0.230 2049 D C -0.210 176.272 176.300 0.302 0.000 1.094 2049 D CA 0.003 54.102 54.000 0.165 0.000 0.856 2049 D CB -0.127 40.788 40.800 0.192 0.000 0.915 2049 D HN 0.321 nan 8.370 nan 0.000 0.517 2050 F N -2.209 117.755 119.950 0.024 0.000 2.725 2050 F HA 0.419 4.946 4.527 -0.000 0.000 0.311 2050 F C -1.672 174.141 175.800 0.021 0.000 1.121 2050 F CA -1.574 56.440 58.000 0.024 0.000 0.978 2050 F CB 0.487 39.502 39.000 0.025 0.000 1.274 2050 F HN -0.408 nan 8.300 nan 0.000 0.440 2051 D N 2.105 122.575 120.400 0.117 0.000 2.390 2051 D HA 0.509 5.149 4.640 -0.000 0.000 0.249 2051 D C -0.797 175.548 176.300 0.075 0.000 1.144 2051 D CA 0.326 54.343 54.000 0.028 0.000 0.880 2051 D CB 1.781 42.626 40.800 0.076 0.000 1.182 2051 D HN 0.754 nan 8.370 nan 0.000 0.451 2052 V N 0.791 120.678 119.914 -0.045 0.000 2.950 2052 V HA 0.620 4.740 4.120 -0.000 0.000 0.295 2052 V C -1.619 174.457 176.094 -0.030 0.000 1.297 2052 V CA -0.697 61.611 62.300 0.014 0.000 0.962 2052 V CB 1.917 33.761 31.823 0.035 0.000 1.081 2052 V HN 0.635 nan 8.190 nan 0.000 0.432 2053 A N 7.096 129.928 122.820 0.021 0.000 2.292 2053 A HA 0.888 5.208 4.320 -0.000 0.000 0.319 2053 A C -0.672 176.933 177.584 0.035 0.000 1.206 2053 A CA -0.518 51.533 52.037 0.024 0.000 0.835 2053 A CB 0.679 19.713 19.000 0.057 0.000 1.164 2053 A HN 0.835 nan 8.150 nan 0.000 0.505 2054 I N 2.802 123.378 120.570 0.011 0.000 2.382 2054 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 2054 I C 0.373 176.568 176.117 0.129 0.000 1.002 2054 I CA -0.271 61.055 61.300 0.043 0.000 1.135 2054 I CB 1.513 39.426 38.000 -0.146 0.000 1.288 2054 I HN 0.949 nan 8.210 nan 0.000 0.448 2055 Y N 4.840 125.206 120.300 0.109 0.000 2.314 2055 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 2055 Y C 0.873 176.856 175.900 0.138 0.000 1.129 2055 Y CA 1.244 59.405 58.100 0.102 0.000 1.201 2055 Y CB 0.326 38.834 38.460 0.081 0.000 0.999 2055 Y HN 0.526 nan 8.280 nan 0.000 0.541 2056 D N 0.237 120.759 120.400 0.203 0.000 2.412 2056 D HA 0.096 4.736 4.640 -0.000 0.000 0.276 2056 D C 0.728 177.160 176.300 0.221 0.000 1.196 2056 D CA -0.193 53.903 54.000 0.160 0.000 0.905 2056 D CB 0.319 41.334 40.800 0.359 0.000 1.081 2056 D HN 0.220 nan 8.370 nan 0.000 0.502 2057 L N 3.730 125.001 121.223 0.080 0.000 1.989 2057 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 2057 L C 1.541 178.453 176.870 0.070 0.000 1.071 2057 L CA 1.990 56.872 54.840 0.071 0.000 0.749 2057 L CB -0.865 41.211 42.059 0.029 0.000 0.890 2057 L HN 0.408 nan 8.230 nan 0.000 0.431 2058 N N -1.158 117.570 118.700 0.047 0.000 2.061 2058 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 2058 N C 1.752 177.272 175.510 0.017 0.000 1.030 2058 N CA 1.193 54.256 53.050 0.022 0.000 0.856 2058 N CB -0.470 38.033 38.487 0.026 0.000 1.023 2058 N HN 0.546 nan 8.380 nan 0.000 0.424 2059 G N 0.398 109.268 108.800 0.116 0.000 2.446 2059 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 2059 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 2059 G C 1.275 176.004 174.900 -0.284 0.000 1.168 2059 G CA 0.517 45.730 45.100 0.188 0.000 0.771 2059 G HN 0.297 nan 8.290 nan 0.000 0.551 2060 F N 1.450 120.939 119.950 -0.768 0.000 2.069 2060 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 2060 F C 2.504 177.911 175.800 -0.654 0.000 1.113 2060 F CA 1.416 58.628 58.000 -1.314 0.000 1.214 2060 F CB -0.410 38.023 39.000 -0.946 0.000 0.978 2060 F HN 0.053 nan 8.300 nan 0.000 0.474 2061 L N -0.147 120.831 121.223 -0.408 0.000 2.131 2061 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 2061 L C 2.780 179.446 176.870 -0.339 0.000 1.092 2061 L CA 1.218 55.828 54.840 -0.384 0.000 0.759 2061 L CB -1.657 40.301 42.059 -0.167 0.000 0.903 2061 L HN 0.379 nan 8.230 nan 0.000 0.435 2062 G N 0.330 108.978 108.800 -0.252 0.000 2.421 2062 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 2062 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 2062 G C 1.531 176.309 174.900 -0.203 0.000 1.171 2062 G CA 0.337 45.339 45.100 -0.164 0.000 0.775 2062 G HN 0.112 nan 8.290 nan 0.000 0.543 2063 I N 1.063 121.459 120.570 -0.291 0.000 2.163 2063 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 2063 I C 2.837 178.772 176.117 -0.303 0.000 1.085 2063 I CA 0.917 62.070 61.300 -0.244 0.000 1.347 2063 I CB -0.968 36.873 38.000 -0.264 0.000 1.044 2063 I HN 0.150 nan 8.210 nan 0.000 0.408 2064 L N 0.619 121.546 121.223 -0.495 0.000 2.261 2064 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 2064 L C 2.286 179.004 176.870 -0.253 0.000 1.114 2064 L CA 1.490 56.075 54.840 -0.425 0.000 0.777 2064 L CB -0.554 41.168 42.059 -0.562 0.000 0.910 2064 L HN 0.359 nan 8.230 nan 0.000 0.440 2065 S N -1.075 114.497 115.700 -0.214 0.000 2.650 2065 S HA 0.082 4.552 4.470 -0.000 0.000 0.219 2065 S C 1.347 175.885 174.600 -0.103 0.000 0.960 2065 S CA 0.067 58.182 58.200 -0.141 0.000 0.925 2065 S CB -0.125 63.003 63.200 -0.121 0.000 0.775 2065 S HN 0.436 nan 8.310 nan 0.000 0.525 2066 L N 1.284 122.444 121.223 -0.105 0.000 2.693 2066 L HA 0.385 4.725 4.340 -0.000 0.000 0.235 2066 L C 0.368 177.200 176.870 -0.064 0.000 1.127 2066 L CA -0.343 54.456 54.840 -0.069 0.000 0.914 2066 L CB 0.623 42.652 42.059 -0.050 0.000 1.193 2066 L HN 0.354 nan 8.230 nan 0.000 0.502 2067 V N -4.239 115.625 119.914 -0.084 0.000 3.103 2067 V HA 0.558 4.678 4.120 -0.000 0.000 0.318 2067 V C -0.193 175.859 176.094 -0.069 0.000 1.114 2067 V CA -1.144 61.112 62.300 -0.072 0.000 1.020 2067 V CB 1.461 33.234 31.823 -0.084 0.000 1.085 2067 V HN 0.026 nan 8.190 nan 0.000 0.446 2068 N N 1.506 120.173 118.700 -0.056 0.000 2.508 2068 N HA 0.085 4.825 4.740 -0.000 0.000 0.264 2068 N C 0.556 176.034 175.510 -0.054 0.000 1.216 2068 N CA -0.018 53.003 53.050 -0.049 0.000 0.943 2068 N CB 0.738 39.203 38.487 -0.037 0.000 1.113 2068 N HN 0.945 nan 8.380 nan 0.000 0.447 2069 D N 0.414 120.784 120.400 -0.051 0.000 2.265 2069 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 2069 D C 0.040 176.315 176.300 -0.042 0.000 0.977 2069 D CA 0.961 54.930 54.000 -0.052 0.000 0.871 2069 D CB 0.081 40.853 40.800 -0.046 0.000 0.925 2069 D HN 0.410 nan 8.370 nan 0.000 0.485 2070 D N 0.204 120.584 120.400 -0.034 0.000 2.352 2070 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 2070 D C 0.409 176.694 176.300 -0.025 0.000 1.055 2070 D CA 0.102 54.086 54.000 -0.026 0.000 0.891 2070 D CB -0.186 40.601 40.800 -0.021 0.000 0.897 2070 D HN 0.172 nan 8.370 nan 0.000 0.529 2071 A N 1.282 124.081 122.820 -0.036 0.000 2.520 2071 A HA 0.052 4.372 4.320 -0.000 0.000 0.245 2071 A C 0.397 177.970 177.584 -0.019 0.000 1.072 2071 A CA -0.013 52.001 52.037 -0.037 0.000 0.761 2071 A CB 0.224 19.187 19.000 -0.061 0.000 1.004 2071 A HN -0.000 nan 8.150 nan 0.000 0.499 2072 E N 2.319 122.513 120.200 -0.010 0.000 2.130 2072 E HA 0.453 4.803 4.350 -0.000 0.000 0.284 2072 E C -0.938 175.683 176.600 0.034 0.000 1.018 2072 E CA -0.065 56.344 56.400 0.014 0.000 0.817 2072 E CB 0.302 30.006 29.700 0.007 0.000 1.078 2072 E HN 0.489 nan 8.360 nan 0.000 0.396 2073 I N 4.780 125.402 120.570 0.087 0.000 2.307 2073 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 2073 I C -0.051 176.203 176.117 0.228 0.000 1.021 2073 I CA -0.401 60.998 61.300 0.164 0.000 1.224 2073 I CB 0.852 38.988 38.000 0.228 0.000 1.376 2073 I HN 0.516 nan 8.210 nan 0.000 0.470 2074 S N 4.216 119.997 115.700 0.135 0.000 2.671 2074 S HA 0.505 4.975 4.470 -0.000 0.000 0.299 2074 S C -0.647 173.821 174.600 -0.219 0.000 1.116 2074 S CA -0.957 57.225 58.200 -0.029 0.000 0.912 2074 S CB 1.790 64.955 63.200 -0.059 0.000 1.130 2074 S HN 0.523 nan 8.310 nan 0.000 0.501 2075 Q N 1.355 120.762 119.800 -0.656 0.000 2.286 2075 Q HA 0.417 4.757 4.340 -0.000 0.000 0.267 2075 Q C 0.076 175.969 176.000 -0.178 0.000 1.028 2075 Q CA 0.197 55.640 55.803 -0.599 0.000 0.901 2075 Q CB 0.735 29.029 28.738 -0.739 0.000 1.183 2075 Q HN 0.726 nan 8.270 nan 0.000 0.392 2076 S N 2.879 118.569 115.700 -0.017 0.000 2.584 2076 S HA 0.006 4.476 4.470 -0.000 0.000 0.270 2076 S C 0.567 175.184 174.600 0.028 0.000 1.346 2076 S CA -0.418 57.835 58.200 0.089 0.000 1.018 2076 S CB 0.603 63.917 63.200 0.190 0.000 0.899 2076 S HN 0.781 nan 8.310 nan 0.000 0.542 2077 E N 1.278 121.503 120.200 0.042 0.000 2.171 2077 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 2077 E C 0.731 177.327 176.600 -0.007 0.000 0.997 2077 E CA 1.624 58.028 56.400 0.006 0.000 0.810 2077 E CB -0.145 29.557 29.700 0.004 0.000 0.738 2077 E HN 0.719 nan 8.360 nan 0.000 0.467 2078 D N -1.878 118.519 120.400 -0.004 0.000 2.643 2078 D HA 0.238 4.878 4.640 -0.000 0.000 0.244 2078 D C 1.082 177.386 176.300 0.007 0.000 1.257 2078 D CA 0.217 54.211 54.000 -0.010 0.000 0.831 2078 D CB 0.182 40.964 40.800 -0.029 0.000 1.043 2078 D HN 0.153 nan 8.370 nan 0.000 0.488 2079 G N 0.268 109.077 108.800 0.015 0.000 2.299 2079 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 2079 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 2079 G C 0.398 175.342 174.900 0.073 0.000 1.027 2079 G CA 0.041 45.161 45.100 0.033 0.000 0.619 2079 G HN 0.508 nan 8.290 nan 0.000 0.513 2080 N N 0.122 118.875 118.700 0.089 0.000 2.332 2080 N HA 0.631 5.371 4.740 -0.000 0.000 0.282 2080 N C 0.384 176.019 175.510 0.208 0.000 1.288 2080 N CA 0.134 53.274 53.050 0.151 0.000 0.949 2080 N CB 0.526 39.102 38.487 0.148 0.000 1.108 2080 N HN 0.364 nan 8.380 nan 0.000 0.542 2081 I N -0.162 120.586 120.570 0.297 0.000 2.412 2081 I HA 0.295 4.465 4.170 -0.000 0.000 0.296 2081 I C -0.093 176.220 176.117 0.326 0.000 0.987 2081 I CA -0.646 60.855 61.300 0.335 0.000 1.180 2081 I CB 1.478 39.723 38.000 0.408 0.000 1.340 2081 I HN 0.337 nan 8.210 nan 0.000 0.455 2082 K N 7.282 127.804 120.400 0.204 0.000 2.413 2082 K HA 0.634 4.954 4.320 -0.000 0.000 0.257 2082 K C -1.485 175.105 176.600 -0.017 0.000 0.946 2082 K CA -0.490 55.801 56.287 0.006 0.000 0.823 2082 K CB 1.436 33.946 32.500 0.016 0.000 1.109 2082 K HN 0.597 nan 8.250 nan 0.000 0.427 2083 I N 3.416 123.921 120.570 -0.108 0.000 2.378 2083 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 2083 I C -0.564 175.469 176.117 -0.141 0.000 0.992 2083 I CA -0.779 60.481 61.300 -0.066 0.000 1.154 2083 I CB 1.911 39.881 38.000 -0.050 0.000 1.315 2083 I HN 0.706 nan 8.210 nan 0.000 0.448 2084 A N 4.915 127.679 122.820 -0.093 0.000 2.486 2084 A HA 0.799 5.119 4.320 -0.000 0.000 0.300 2084 A C -1.461 176.088 177.584 -0.057 0.000 1.048 2084 A CA -0.536 51.446 52.037 -0.092 0.000 0.696 2084 A CB 1.768 20.715 19.000 -0.088 0.000 1.278 2084 A HN 0.747 nan 8.150 nan 0.000 0.405 2085 D N 0.332 120.701 120.400 -0.052 0.000 2.732 2085 D HA 0.675 5.315 4.640 -0.000 0.000 0.292 2085 D C 1.145 177.428 176.300 -0.028 0.000 1.135 2085 D CA 0.136 54.114 54.000 -0.037 0.000 1.071 2085 D CB 0.627 41.403 40.800 -0.040 0.000 1.457 2085 D HN 0.839 nan 8.370 nan 0.000 0.547 2086 A N 0.259 123.065 122.820 -0.022 0.000 1.883 2086 A HA -0.316 4.004 4.320 -0.000 0.000 0.232 2086 A C 1.817 179.394 177.584 -0.012 0.000 1.671 2086 A CA 2.613 54.641 52.037 -0.015 0.000 0.748 2086 A CB -0.829 18.162 19.000 -0.014 0.000 0.850 2086 A HN 0.595 nan 8.150 nan 0.000 0.488 2087 R N -1.257 119.236 120.500 -0.013 0.000 2.543 2087 R HA 0.243 4.583 4.340 -0.000 0.000 0.323 2087 R C -0.427 175.869 176.300 -0.008 0.000 1.002 2087 R CA 0.627 56.723 56.100 -0.007 0.000 1.106 2087 R CB 0.546 30.843 30.300 -0.004 0.000 1.280 2087 R HN 0.648 nan 8.270 nan 0.000 0.549 2088 S N -0.901 114.788 115.700 -0.019 0.000 2.556 2088 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 2088 S C -0.587 173.980 174.600 -0.055 0.000 1.135 2088 S CA -0.670 57.517 58.200 -0.023 0.000 0.858 2088 S CB 2.714 65.903 63.200 -0.018 0.000 1.114 2088 S HN -0.102 nan 8.310 nan 0.000 0.468 2089 T N 2.248 116.758 114.554 -0.073 0.000 2.848 2089 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 2089 T C -0.737 173.812 174.700 -0.253 0.000 0.995 2089 T CA -0.463 61.518 62.100 -0.199 0.000 0.970 2089 T CB 0.751 69.481 68.868 -0.231 0.000 0.976 2089 T HN 0.660 nan 8.240 nan 0.000 0.441 2090 I N 2.743 123.108 120.570 -0.342 0.000 2.509 2090 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 2090 I C -1.174 174.750 176.117 -0.322 0.000 1.020 2090 I CA -0.952 60.234 61.300 -0.189 0.000 1.088 2090 I CB 1.793 39.783 38.000 -0.017 0.000 1.267 2090 I HN 0.535 nan 8.210 nan 0.000 0.430 2091 F N 4.958 125.009 119.950 0.168 0.000 2.426 2091 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 2091 F C -0.403 175.559 175.800 0.269 0.000 1.124 2091 F CA -0.459 57.652 58.000 0.186 0.000 1.008 2091 F CB 1.584 40.644 39.000 0.100 0.000 1.139 2091 F HN 0.414 nan 8.300 nan 0.000 0.452 2092 W N 6.962 128.427 121.300 0.275 0.000 2.632 2092 W HA 0.383 5.043 4.660 -0.000 0.000 0.328 2092 W C -2.763 173.873 176.519 0.194 0.000 1.044 2092 W CA -2.460 55.032 57.345 0.244 0.000 1.225 2092 W CB 2.366 32.029 29.460 0.339 0.000 1.396 2092 W HN 0.280 nan 8.180 nan 0.000 0.499 2093 P HA 0.141 nan 4.420 nan 0.000 0.271 2093 P C -0.707 176.676 177.300 0.138 0.000 1.216 2093 P CA 0.206 63.286 63.100 -0.035 0.000 0.771 2093 P CB 1.133 32.712 31.700 -0.203 0.000 0.864 2094 A N 2.947 125.843 122.820 0.126 0.000 2.306 2094 A HA 0.665 4.985 4.320 -0.000 0.000 0.314 2094 A C 0.078 177.715 177.584 0.088 0.000 1.164 2094 A CA -0.520 51.597 52.037 0.134 0.000 0.822 2094 A CB 0.614 19.694 19.000 0.134 0.000 1.130 2094 A HN 0.629 nan 8.150 nan 0.000 0.496 2095 A N 1.252 124.131 122.820 0.098 0.000 2.311 2095 A HA 0.610 4.930 4.320 -0.000 0.000 0.334 2095 A C -0.353 177.267 177.584 0.060 0.000 1.139 2095 A CA -0.518 51.565 52.037 0.076 0.000 0.830 2095 A CB 0.547 19.633 19.000 0.144 0.000 1.234 2095 A HN 0.848 nan 8.150 nan 0.000 0.483 2096 D N 1.246 121.667 120.400 0.035 0.000 2.383 2096 D HA 0.247 4.887 4.640 -0.000 0.000 0.252 2096 D C -1.682 174.647 176.300 0.049 0.000 1.166 2096 D CA -1.650 52.370 54.000 0.032 0.000 0.879 2096 D CB 1.053 41.861 40.800 0.012 0.000 1.164 2096 D HN 0.081 nan 8.370 nan 0.000 0.462 2097 P HA -0.168 nan 4.420 nan 0.000 0.218 2097 P C 1.209 178.542 177.300 0.056 0.000 1.147 2097 P CA 1.122 64.254 63.100 0.054 0.000 0.827 2097 P CB 0.225 31.951 31.700 0.044 0.000 0.778 2098 S N -1.005 114.722 115.700 0.045 0.000 2.387 2098 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 2098 S C 1.736 176.370 174.600 0.058 0.000 1.035 2098 S CA 1.964 60.189 58.200 0.042 0.000 1.014 2098 S CB -1.412 61.804 63.200 0.027 0.000 0.836 2098 S HN 0.431 nan 8.310 nan 0.000 0.466 2099 T N -0.742 113.857 114.554 0.074 0.000 3.169 2099 T HA 0.305 4.655 4.350 -0.000 0.000 0.250 2099 T C 0.132 174.956 174.700 0.207 0.000 1.111 2099 T CA -0.152 62.023 62.100 0.125 0.000 1.010 2099 T CB -0.207 68.708 68.868 0.078 0.000 0.984 2099 T HN 0.059 nan 8.240 nan 0.000 0.537 2100 V N 1.548 121.544 119.914 0.137 0.000 2.569 2100 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 2100 V C -0.267 175.867 176.094 0.066 0.000 1.044 2100 V CA -1.150 61.215 62.300 0.109 0.000 0.874 2100 V CB 2.024 33.910 31.823 0.103 0.000 1.002 2100 V HN 0.160 nan 8.190 nan 0.000 0.424 2101 V N 4.663 124.607 119.914 0.049 0.000 2.370 2101 V HA 0.662 4.782 4.120 -0.000 0.000 0.257 2101 V C 0.692 176.805 176.094 0.031 0.000 1.064 2101 V CA 0.146 62.469 62.300 0.038 0.000 0.975 2101 V CB 0.651 32.493 31.823 0.032 0.000 1.067 2101 V HN 0.992 nan 8.190 nan 0.000 0.485 2102 A N 8.025 130.868 122.820 0.038 0.000 2.354 2102 A HA 0.990 5.310 4.320 -0.000 0.000 0.321 2102 A C -2.369 175.249 177.584 0.057 0.000 1.125 2102 A CA -1.809 50.252 52.037 0.040 0.000 0.799 2102 A CB 1.342 20.367 19.000 0.042 0.000 1.293 2102 A HN 0.600 nan 8.150 nan 0.000 0.452 2103 P HA 0.185 nan 4.420 nan 0.000 0.272 2103 P C -0.409 176.947 177.300 0.095 0.000 1.254 2103 P CA 0.026 63.197 63.100 0.119 0.000 0.795 2103 P CB 0.699 32.539 31.700 0.233 0.000 1.022 2104 N N -1.001 117.745 118.700 0.077 0.000 2.545 2104 N HA 0.075 4.815 4.740 -0.000 0.000 0.190 2104 N C -0.286 175.253 175.510 0.047 0.000 1.043 2104 N CA 0.551 53.631 53.050 0.050 0.000 0.879 2104 N CB 0.179 38.681 38.487 0.024 0.000 1.210 2104 N HN 0.496 nan 8.380 nan 0.000 0.437 2105 K N -0.889 119.535 120.400 0.040 0.000 2.636 2105 K HA 0.315 4.635 4.320 -0.000 0.000 0.268 2105 K C -3.236 173.347 176.600 -0.027 0.000 0.958 2105 K CA -1.270 55.026 56.287 0.016 0.000 0.875 2105 K CB 1.006 33.495 32.500 -0.018 0.000 1.382 2105 K HN -0.291 nan 8.250 nan 0.000 0.405 2106 P HA 0.164 nan 4.420 nan 0.000 0.266 2106 P C -0.722 176.506 177.300 -0.120 0.000 1.419 2106 P CA -0.012 63.052 63.100 -0.061 0.000 1.112 2106 P CB -0.016 31.679 31.700 -0.009 0.000 1.438 2107 I N 5.228 125.689 120.570 -0.182 0.000 2.436 2107 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 2107 I C -1.487 174.549 176.117 -0.135 0.000 1.083 2107 I CA -1.973 59.236 61.300 -0.152 0.000 1.372 2107 I CB -0.067 37.834 38.000 -0.164 0.000 1.408 2107 I HN 0.138 nan 8.210 nan 0.000 0.516 2108 P HA -0.106 nan 4.420 nan 0.000 0.260 2108 P C -0.488 176.742 177.300 -0.117 0.000 1.172 2108 P CA 0.031 63.077 63.100 -0.089 0.000 0.760 2108 P CB 0.136 31.774 31.700 -0.104 0.000 0.773 2109 F N 6.462 126.285 119.950 -0.211 0.000 2.504 2109 F HA 0.251 4.778 4.527 -0.000 0.000 0.369 2109 F C -1.414 174.179 175.800 -0.344 0.000 1.082 2109 F CA -2.244 55.587 58.000 -0.280 0.000 1.216 2109 F CB -0.090 38.804 39.000 -0.176 0.000 1.108 2109 F HN 0.305 nan 8.300 nan 0.000 0.554 2110 P HA 0.093 nan 4.420 nan 0.000 0.274 2110 P C -0.602 176.205 177.300 -0.822 0.000 1.260 2110 P CA -0.366 62.091 63.100 -1.072 0.000 0.793 2110 P CB 0.529 31.122 31.700 -1.845 0.000 1.048 2111 V N 0.000 119.630 119.914 -0.474 0.000 3.061 2111 V HA 0.160 4.280 4.120 -0.000 0.000 0.306 2111 V C 1.055 177.057 176.094 -0.153 0.000 1.118 2111 V CA 0.359 62.527 62.300 -0.221 0.000 1.231 2111 V CB -0.201 31.568 31.823 -0.090 0.000 0.956 2111 V HN 0.832 nan 8.190 nan 0.000 0.499 2112 A N 3.545 126.332 122.820 -0.054 0.000 2.302 2112 A HA 0.526 4.846 4.320 -0.000 0.000 0.285 2112 A C 1.186 178.720 177.584 -0.083 0.000 1.105 2112 A CA 0.001 52.033 52.037 -0.009 0.000 0.816 2112 A CB 0.790 19.812 19.000 0.037 0.000 1.067 2112 A HN 0.864 nan 8.150 nan 0.000 0.489 2113 S N 0.265 115.793 115.700 -0.287 0.000 2.388 2113 S HA 0.348 4.818 4.470 -0.000 0.000 0.223 2113 S C 0.873 175.109 174.600 -0.608 0.000 1.034 2113 S CA 1.038 58.765 58.200 -0.789 0.000 0.963 2113 S CB -0.069 62.088 63.200 -1.738 0.000 0.827 2113 S HN 1.295 nan 8.310 nan 0.000 0.481 2114 A N 0.552 123.148 122.820 -0.373 0.000 2.556 2114 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 2114 A C -1.343 176.257 177.584 0.026 0.000 1.091 2114 A CA -0.571 51.472 52.037 0.011 0.000 0.704 2114 A CB 1.489 20.547 19.000 0.096 0.000 1.300 2114 A HN 0.087 nan 8.150 nan 0.000 0.406 2115 V N 0.067 120.064 119.914 0.138 0.000 2.841 2115 V HA 0.892 5.012 4.120 -0.000 0.000 0.310 2115 V C 0.074 176.253 176.094 0.140 0.000 1.090 2115 V CA 0.019 62.379 62.300 0.101 0.000 0.930 2115 V CB 1.824 33.703 31.823 0.093 0.000 1.014 2115 V HN 1.336 nan 8.190 nan 0.000 0.425 2116 T N 2.028 116.640 114.554 0.097 0.000 2.637 2116 T HA 0.662 5.012 4.350 -0.000 0.000 0.303 2116 T C -1.993 172.760 174.700 0.088 0.000 1.288 2116 T CA -0.113 62.056 62.100 0.114 0.000 1.040 2116 T CB 2.097 71.046 68.868 0.135 0.000 1.644 2116 T HN 1.023 nan 8.240 nan 0.000 0.480 2117 E N 0.280 120.541 120.200 0.103 0.000 2.433 2117 E HA 0.731 5.081 4.350 -0.000 0.000 0.278 2117 E C -1.512 175.169 176.600 0.134 0.000 0.976 2117 E CA -1.044 55.425 56.400 0.115 0.000 0.793 2117 E CB 2.284 32.047 29.700 0.105 0.000 1.311 2117 E HN 0.635 nan 8.360 nan 0.000 0.460 2118 I N 1.234 121.909 120.570 0.174 0.000 2.512 2118 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 2118 I C -1.067 175.161 176.117 0.185 0.000 1.069 2118 I CA -0.753 60.656 61.300 0.181 0.000 1.056 2118 I CB 1.381 39.513 38.000 0.220 0.000 1.229 2118 I HN 0.527 nan 8.210 nan 0.000 0.429 2119 K N 4.935 125.417 120.400 0.136 0.000 2.219 2119 K HA 0.340 4.660 4.320 -0.000 0.000 0.258 2119 K C 1.117 177.791 176.600 0.124 0.000 1.008 2119 K CA 0.368 56.723 56.287 0.113 0.000 0.928 2119 K CB 0.896 33.445 32.500 0.082 0.000 0.983 2119 K HN 0.731 nan 8.250 nan 0.000 0.484 2120 A N 2.363 125.243 122.820 0.100 0.000 1.892 2120 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 2120 A C 1.892 179.520 177.584 0.073 0.000 1.188 2120 A CA 1.811 53.905 52.037 0.094 0.000 0.631 2120 A CB -0.544 18.490 19.000 0.057 0.000 0.822 2120 A HN 0.897 nan 8.150 nan 0.000 0.447 2121 E N -0.205 120.030 120.200 0.060 0.000 2.097 2121 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 2121 E C 1.542 178.180 176.600 0.062 0.000 1.000 2121 E CA 1.335 57.765 56.400 0.050 0.000 0.804 2121 E CB -0.251 29.477 29.700 0.046 0.000 0.740 2121 E HN 0.594 nan 8.360 nan 0.000 0.454 2122 D N 0.577 121.026 120.400 0.082 0.000 2.117 2122 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 2122 D C 2.007 178.366 176.300 0.099 0.000 0.982 2122 D CA 0.549 54.612 54.000 0.104 0.000 0.828 2122 D CB -0.319 40.550 40.800 0.114 0.000 0.967 2122 D HN 0.066 nan 8.370 nan 0.000 0.464 2123 L N 0.996 122.273 121.223 0.090 0.000 2.017 2123 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 2123 L C 2.316 179.187 176.870 0.002 0.000 1.073 2123 L CA 1.814 56.686 54.840 0.053 0.000 0.745 2123 L CB -0.725 41.378 42.059 0.072 0.000 0.894 2123 L HN -0.019 nan 8.230 nan 0.000 0.432 2124 Q N -0.965 118.841 119.800 0.009 0.000 2.030 2124 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 2124 Q C 2.389 178.367 176.000 -0.038 0.000 0.986 2124 Q CA 2.276 58.068 55.803 -0.018 0.000 0.843 2124 Q CB -0.314 28.422 28.738 -0.003 0.000 0.904 2124 Q HN 0.714 nan 8.270 nan 0.000 0.420 2125 Q N -0.178 119.615 119.800 -0.012 0.000 2.124 2125 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 2125 Q C 2.179 178.090 176.000 -0.150 0.000 0.977 2125 Q CA 1.337 57.117 55.803 -0.038 0.000 0.850 2125 Q CB -0.128 28.639 28.738 0.049 0.000 0.901 2125 Q HN 0.436 nan 8.270 nan 0.000 0.429 2126 L N 0.428 121.596 121.223 -0.092 0.000 2.012 2126 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 2126 L C 1.908 178.640 176.870 -0.229 0.000 1.073 2126 L CA 1.622 56.352 54.840 -0.183 0.000 0.748 2126 L CB -0.682 41.385 42.059 0.013 0.000 0.891 2126 L HN 0.249 nan 8.230 nan 0.000 0.431 2127 L N -0.478 120.656 121.223 -0.149 0.000 2.027 2127 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 2127 L C 2.754 179.539 176.870 -0.143 0.000 1.074 2127 L CA 1.436 56.192 54.840 -0.140 0.000 0.745 2127 L CB -1.298 40.689 42.059 -0.120 0.000 0.898 2127 L HN 0.250 nan 8.230 nan 0.000 0.433 2128 R N -0.681 119.739 120.500 -0.135 0.000 2.081 2128 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 2128 R C 2.288 178.499 176.300 -0.148 0.000 1.131 2128 R CA 1.085 57.114 56.100 -0.117 0.000 0.960 2128 R CB -1.100 29.146 30.300 -0.090 0.000 0.856 2128 R HN 0.239 nan 8.270 nan 0.000 0.436 2129 V N 0.951 120.723 119.914 -0.237 0.000 2.379 2129 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 2129 V C 2.289 178.237 176.094 -0.243 0.000 1.044 2129 V CA 1.692 63.821 62.300 -0.284 0.000 1.036 2129 V CB -0.411 31.072 31.823 -0.566 0.000 0.664 2129 V HN 0.283 nan 8.190 nan 0.000 0.453 2130 S N -0.286 115.258 115.700 -0.261 0.000 2.387 2130 S HA -0.266 4.204 4.470 -0.000 0.000 0.230 2130 S C 2.057 176.595 174.600 -0.102 0.000 1.035 2130 S CA 1.806 59.908 58.200 -0.164 0.000 1.014 2130 S CB -0.298 62.820 63.200 -0.136 0.000 0.836 2130 S HN 0.569 nan 8.310 nan 0.000 0.466 2131 R N 0.369 120.810 120.500 -0.099 0.000 2.062 2131 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 2131 R C 2.763 179.029 176.300 -0.057 0.000 1.128 2131 R CA 1.160 57.219 56.100 -0.068 0.000 0.960 2131 R CB -0.803 29.459 30.300 -0.065 0.000 0.855 2131 R HN 0.449 nan 8.270 nan 0.000 0.432 2132 G N 0.683 109.444 108.800 -0.066 0.000 2.448 2132 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 2132 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 2132 G C 1.279 176.156 174.900 -0.040 0.000 1.127 2132 G CA 0.427 45.498 45.100 -0.049 0.000 0.766 2132 G HN 0.136 nan 8.290 nan 0.000 0.552 2133 L N -0.713 120.480 121.223 -0.050 0.000 2.640 2133 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 2133 L C 0.687 177.547 176.870 -0.017 0.000 1.123 2133 L CA -0.003 54.819 54.840 -0.030 0.000 0.900 2133 L CB 0.066 42.105 42.059 -0.033 0.000 1.146 2133 L HN 0.277 nan 8.230 nan 0.000 0.484 2134 Q N 0.970 120.756 119.800 -0.023 0.000 2.460 2134 Q HA -0.181 4.159 4.340 -0.000 0.000 0.311 2134 Q C -0.313 175.691 176.000 0.006 0.000 1.396 2134 Q CA 0.529 56.327 55.803 -0.009 0.000 0.838 2134 Q CB -1.486 27.252 28.738 0.001 0.000 1.140 2134 Q HN 0.459 nan 8.270 nan 0.000 0.415 2135 I N 1.537 122.104 120.570 -0.005 0.000 2.301 2135 I HA 0.049 4.219 4.170 -0.000 0.000 0.292 2135 I C 1.016 177.151 176.117 0.029 0.000 1.046 2135 I CA -0.134 61.179 61.300 0.022 0.000 1.282 2135 I CB 0.780 38.777 38.000 -0.004 0.000 1.409 2135 I HN 0.262 nan 8.210 nan 0.000 0.484 2136 D N 2.493 122.927 120.400 0.057 0.000 2.360 2136 D HA 0.007 4.647 4.640 -0.000 0.000 0.210 2136 D C 0.352 176.694 176.300 0.071 0.000 1.047 2136 D CA 0.079 54.107 54.000 0.048 0.000 0.854 2136 D CB 0.388 41.213 40.800 0.041 0.000 0.936 2136 D HN 0.449 nan 8.370 nan 0.000 0.514 2137 T N -1.263 113.364 114.554 0.121 0.000 2.993 2137 T HA 0.590 4.940 4.350 -0.000 0.000 0.312 2137 T C -0.228 174.624 174.700 0.253 0.000 1.115 2137 T CA -1.081 61.113 62.100 0.158 0.000 1.027 2137 T CB 1.471 70.424 68.868 0.141 0.000 1.116 2137 T HN 0.262 nan 8.240 nan 0.000 0.464 2138 I N -0.351 120.358 120.570 0.231 0.000 2.910 2138 I HA 0.995 5.165 4.170 -0.000 0.000 0.310 2138 I C -0.598 175.704 176.117 0.310 0.000 1.043 2138 I CA -1.780 59.684 61.300 0.273 0.000 1.053 2138 I CB 1.983 40.101 38.000 0.196 0.000 1.242 2138 I HN 0.946 nan 8.210 nan 0.000 0.452 2139 A N 4.611 127.638 122.820 0.344 0.000 2.381 2139 A HA 0.757 5.077 4.320 -0.000 0.000 0.299 2139 A C -0.871 176.866 177.584 0.256 0.000 1.049 2139 A CA -0.510 51.714 52.037 0.312 0.000 0.715 2139 A CB 0.978 20.206 19.000 0.380 0.000 1.222 2139 A HN 0.685 nan 8.150 nan 0.000 0.428 2140 I N 2.282 123.018 120.570 0.276 0.000 2.315 2140 I HA 0.556 4.726 4.170 -0.000 0.000 0.291 2140 I C 0.559 176.853 176.117 0.295 0.000 1.006 2140 I CA 0.035 61.509 61.300 0.290 0.000 1.265 2140 I CB 1.652 39.861 38.000 0.349 0.000 1.387 2140 I HN 0.716 nan 8.210 nan 0.000 0.475 2141 T N 4.679 119.314 114.554 0.134 0.000 2.671 2141 T HA 0.537 4.887 4.350 -0.000 0.000 0.300 2141 T C -1.396 173.109 174.700 -0.324 0.000 1.238 2141 T CA -0.393 61.603 62.100 -0.172 0.000 1.020 2141 T CB 1.671 70.453 68.868 -0.144 0.000 1.503 2141 T HN 0.126 nan 8.240 nan 0.000 0.497 2142 V N 2.641 122.229 119.914 -0.544 0.000 2.435 2142 V HA 0.678 4.798 4.120 -0.000 0.000 0.290 2142 V C -0.178 175.797 176.094 -0.199 0.000 1.030 2142 V CA -0.550 61.522 62.300 -0.380 0.000 0.881 2142 V CB 1.355 32.885 31.823 -0.488 0.000 0.983 2142 V HN 0.781 nan 8.190 nan 0.000 0.445 2143 K N 3.422 123.759 120.400 -0.105 0.000 2.578 2143 K HA 0.393 4.713 4.320 -0.000 0.000 0.250 2143 K C -0.314 176.265 176.600 -0.036 0.000 0.955 2143 K CA -0.451 55.795 56.287 -0.068 0.000 0.825 2143 K CB 1.055 33.521 32.500 -0.056 0.000 1.151 2143 K HN 0.795 nan 8.250 nan 0.000 0.432 2144 E N 2.373 122.555 120.200 -0.030 0.000 2.271 2144 E HA -0.233 4.117 4.350 -0.000 0.000 0.223 2144 E C 0.354 176.958 176.600 0.006 0.000 1.223 2144 E CA 0.722 57.114 56.400 -0.013 0.000 0.704 2144 E CB -1.382 28.310 29.700 -0.013 0.000 1.194 2144 E HN 1.157 nan 8.360 nan 0.000 0.375 2145 G N 0.256 109.067 108.800 0.018 0.000 2.187 2145 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.261 2145 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.261 2145 G C 0.090 175.044 174.900 0.091 0.000 1.000 2145 G CA 1.192 46.327 45.100 0.058 0.000 0.718 2145 G HN 0.306 nan 8.290 nan 0.000 0.519 2146 K N -0.515 119.921 120.400 0.060 0.000 2.426 2146 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 2146 K C -0.030 176.594 176.600 0.039 0.000 0.941 2146 K CA -1.219 55.110 56.287 0.071 0.000 0.808 2146 K CB 1.646 34.171 32.500 0.041 0.000 1.265 2146 K HN -0.017 nan 8.250 nan 0.000 0.432 2147 I N 3.608 124.226 120.570 0.080 0.000 2.416 2147 I HA 0.143 4.313 4.170 -0.000 0.000 0.288 2147 I C 0.165 176.314 176.117 0.053 0.000 1.051 2147 I CA -0.104 61.235 61.300 0.065 0.000 1.375 2147 I CB 0.687 38.775 38.000 0.148 0.000 1.407 2147 I HN 0.376 nan 8.210 nan 0.000 0.516 2148 V N 5.718 125.652 119.914 0.034 0.000 3.049 2148 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 2148 V C -0.656 175.469 176.094 0.053 0.000 1.148 2148 V CA -0.879 61.435 62.300 0.023 0.000 0.990 2148 V CB 2.656 34.465 31.823 -0.024 0.000 1.039 2148 V HN 0.433 nan 8.190 nan 0.000 0.430 2149 I N 3.076 123.670 120.570 0.041 0.000 2.362 2149 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 2149 I C -0.761 175.358 176.117 0.004 0.000 0.994 2149 I CA -0.476 60.873 61.300 0.081 0.000 1.158 2149 I CB 1.725 39.806 38.000 0.135 0.000 1.315 2149 I HN 0.661 nan 8.210 nan 0.000 0.451 2150 N N 4.413 123.127 118.700 0.023 0.000 2.362 2150 N HA 0.511 5.251 4.740 -0.000 0.000 0.298 2150 N C -0.276 175.111 175.510 -0.206 0.000 1.048 2150 N CA -0.353 52.597 53.050 -0.166 0.000 0.858 2150 N CB 2.528 40.889 38.487 -0.211 0.000 1.218 2150 N HN 0.774 nan 8.380 nan 0.000 0.488 2151 G N 0.899 109.517 108.800 -0.304 0.000 2.388 2151 G HA2 0.697 4.657 3.960 -0.000 0.000 0.330 2151 G HA3 0.697 4.657 3.960 -0.000 0.000 0.330 2151 G C -1.055 173.564 174.900 -0.470 0.000 1.142 2151 G CA -0.240 44.765 45.100 -0.158 0.000 0.908 2151 G HN 0.339 nan 8.290 nan 0.000 0.473 2152 F N -0.014 119.979 119.950 0.072 0.000 2.664 2152 F HA 0.495 5.022 4.527 -0.000 0.000 0.329 2152 F C 0.125 175.948 175.800 0.038 0.000 1.090 2152 F CA -1.325 56.705 58.000 0.051 0.000 0.978 2152 F CB 2.224 41.249 39.000 0.042 0.000 1.378 2152 F HN 0.335 nan 8.300 nan 0.000 0.495 2153 N N 1.317 120.160 118.700 0.238 0.000 2.800 2153 N HA 0.134 4.874 4.740 -0.000 0.000 0.240 2153 N C 0.370 175.951 175.510 0.119 0.000 1.096 2153 N CA -0.097 53.032 53.050 0.132 0.000 0.877 2153 N CB 1.027 39.566 38.487 0.087 0.000 1.138 2153 N HN 0.685 nan 8.380 nan 0.000 0.509 2154 K N 1.452 121.914 120.400 0.103 0.000 2.211 2154 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 2154 K C 1.649 178.272 176.600 0.037 0.000 1.047 2154 K CA 1.563 57.884 56.287 0.056 0.000 0.935 2154 K CB 0.238 32.762 32.500 0.039 0.000 0.728 2154 K HN 0.439 nan 8.250 nan 0.000 0.452 2155 V N -1.966 117.971 119.914 0.038 0.000 2.548 2155 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 2155 V C 1.636 177.747 176.094 0.027 0.000 1.055 2155 V CA 1.699 64.016 62.300 0.027 0.000 1.065 2155 V CB -0.221 31.617 31.823 0.024 0.000 0.681 2155 V HN 0.266 nan 8.190 nan 0.000 0.462 2156 E N 0.330 120.552 120.200 0.037 0.000 2.474 2156 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 2156 E C 0.043 176.668 176.600 0.042 0.000 1.039 2156 E CA 0.501 56.923 56.400 0.036 0.000 0.881 2156 E CB 0.368 30.092 29.700 0.039 0.000 0.970 2156 E HN 0.773 nan 8.360 nan 0.000 0.486 2157 D N -1.011 119.416 120.400 0.046 0.000 2.934 2157 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 2157 D C 0.128 176.437 176.300 0.014 0.000 1.293 2157 D CA -0.094 53.933 54.000 0.044 0.000 0.812 2157 D CB 0.332 41.187 40.800 0.090 0.000 1.439 2157 D HN -0.185 nan 8.370 nan 0.000 0.555 2158 S N 0.605 116.306 115.700 0.001 0.000 2.387 2158 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 2158 S C 1.941 176.513 174.600 -0.046 0.000 1.035 2158 S CA 1.393 59.583 58.200 -0.016 0.000 1.014 2158 S CB -0.034 63.160 63.200 -0.010 0.000 0.836 2158 S HN 0.621 nan 8.310 nan 0.000 0.466 2159 A N 0.460 123.251 122.820 -0.048 0.000 2.238 2159 A HA 0.411 4.731 4.320 -0.000 0.000 0.208 2159 A C 0.744 178.238 177.584 -0.149 0.000 1.177 2159 A CA -0.049 51.943 52.037 -0.075 0.000 0.804 2159 A CB -0.587 18.385 19.000 -0.047 0.000 0.823 2159 A HN 0.472 nan 8.150 nan 0.000 0.482 2160 L N -0.574 120.531 121.223 -0.196 0.000 3.632 2160 L HA -0.215 4.125 4.340 -0.000 0.000 0.510 2160 L C 1.167 177.826 176.870 -0.352 0.000 1.299 2160 L CA 0.551 55.097 54.840 -0.491 0.000 0.829 2160 L CB -2.455 39.127 42.059 -0.795 0.000 1.559 2160 L HN 0.490 nan 8.230 nan 0.000 0.857 2161 T N -1.367 113.174 114.554 -0.022 0.000 3.018 2161 T HA 0.150 4.499 4.350 -0.000 0.000 0.246 2161 T C 1.009 175.848 174.700 0.232 0.000 1.026 2161 T CA 0.362 62.515 62.100 0.088 0.000 1.081 2161 T CB 0.284 69.175 68.868 0.039 0.000 0.970 2161 T HN 0.373 nan 8.240 nan 0.000 0.475 2162 R N 2.108 122.770 120.500 0.270 0.000 2.230 2162 R HA 0.445 4.785 4.340 -0.000 0.000 0.337 2162 R C -0.577 175.841 176.300 0.196 0.000 1.063 2162 R CA -0.299 55.925 56.100 0.206 0.000 0.935 2162 R CB 1.325 31.700 30.300 0.124 0.000 1.121 2162 R HN 0.176 nan 8.270 nan 0.000 0.486 2163 V N 3.649 123.586 119.914 0.040 0.000 2.740 2163 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 2163 V C 0.572 176.558 176.094 -0.181 0.000 1.054 2163 V CA 0.809 62.913 62.300 -0.327 0.000 1.106 2163 V CB 0.741 32.393 31.823 -0.284 0.000 0.957 2163 V HN 0.789 nan 8.190 nan 0.000 0.486 2164 K N 4.857 125.131 120.400 -0.212 0.000 2.435 2164 K HA 0.214 4.534 4.320 -0.000 0.000 0.199 2164 K C -0.836 175.774 176.600 0.017 0.000 1.153 2164 K CA 0.037 56.288 56.287 -0.059 0.000 0.974 2164 K CB 1.011 33.499 32.500 -0.019 0.000 0.997 2164 K HN 0.678 nan 8.250 nan 0.000 0.547 2165 Y N 0.460 120.643 120.300 -0.195 0.000 2.479 2165 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 2165 Y C -1.669 174.135 175.900 -0.159 0.000 1.055 2165 Y CA -1.020 56.997 58.100 -0.139 0.000 1.023 2165 Y CB 2.391 40.789 38.460 -0.104 0.000 1.287 2165 Y HN -0.183 nan 8.280 nan 0.000 0.447 2166 S N 6.261 121.466 115.700 -0.825 0.000 2.575 2166 S HA 0.755 5.225 4.470 -0.000 0.000 0.278 2166 S C -2.414 171.734 174.600 -0.754 0.000 1.139 2166 S CA -0.579 57.252 58.200 -0.615 0.000 0.954 2166 S CB 1.065 64.072 63.200 -0.322 0.000 1.054 2166 S HN 0.837 nan 8.310 nan 0.000 0.483 2167 L N 3.989 124.924 121.223 -0.481 0.000 2.386 2167 L HA 0.759 5.099 4.340 -0.000 0.000 0.271 2167 L C -0.643 176.168 176.870 -0.099 0.000 0.993 2167 L CA 0.091 54.769 54.840 -0.271 0.000 0.819 2167 L CB 2.289 44.283 42.059 -0.109 0.000 1.294 2167 L HN 0.624 nan 8.230 nan 0.000 0.414 2168 T N 5.881 120.402 114.554 -0.054 0.000 2.744 2168 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 2168 T C 1.286 176.005 174.700 0.032 0.000 0.957 2168 T CA -0.282 61.813 62.100 -0.009 0.000 1.002 2168 T CB 0.860 69.722 68.868 -0.010 0.000 0.919 2168 T HN 0.592 nan 8.240 nan 0.000 0.468 2169 L N 2.161 123.418 121.223 0.057 0.000 2.202 2169 L HA 0.423 4.763 4.340 -0.000 0.000 0.205 2169 L C 1.406 178.326 176.870 0.083 0.000 1.083 2169 L CA 0.193 55.083 54.840 0.082 0.000 0.790 2169 L CB -0.148 41.974 42.059 0.105 0.000 0.942 2169 L HN 0.837 nan 8.230 nan 0.000 0.452 2170 G N -0.458 108.393 108.800 0.085 0.000 2.321 2170 G HA2 0.127 4.087 3.960 -0.000 0.000 0.298 2170 G HA3 0.127 4.087 3.960 -0.000 0.000 0.298 2170 G C -2.064 172.902 174.900 0.109 0.000 1.385 2170 G CA -0.719 44.434 45.100 0.088 0.000 0.856 2170 G HN 0.067 nan 8.290 nan 0.000 0.584 2171 D N -0.938 119.526 120.400 0.105 0.000 2.382 2171 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 2171 D C -0.418 176.005 176.300 0.204 0.000 1.120 2171 D CA -0.379 53.695 54.000 0.124 0.000 0.890 2171 D CB 0.975 41.824 40.800 0.081 0.000 1.201 2171 D HN 0.383 nan 8.370 nan 0.000 0.433 2172 Y N 1.386 121.725 120.300 0.065 0.000 2.595 2172 Y HA 0.161 4.711 4.550 -0.000 0.000 0.347 2172 Y C 0.431 176.380 175.900 0.082 0.000 1.025 2172 Y CA -1.109 57.050 58.100 0.098 0.000 1.295 2172 Y CB 0.356 38.874 38.460 0.096 0.000 1.147 2172 Y HN 0.361 nan 8.280 nan 0.000 0.515 2173 D N 3.167 123.512 120.400 -0.093 0.000 2.392 2173 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 2173 D C 1.132 177.203 176.300 -0.381 0.000 1.003 2173 D CA 0.650 54.548 54.000 -0.168 0.000 0.917 2173 D CB 0.322 41.090 40.800 -0.052 0.000 0.890 2173 D HN 0.768 nan 8.370 nan 0.000 0.532 2174 G N 0.430 108.639 108.800 -0.986 0.000 2.509 2174 G HA2 0.217 4.176 3.960 -0.000 0.000 0.269 2174 G HA3 0.217 4.176 3.960 -0.000 0.000 0.269 2174 G C 0.183 174.648 174.900 -0.725 0.000 1.416 2174 G CA -0.296 44.221 45.100 -0.972 0.000 1.052 2174 G HN 0.093 nan 8.290 nan 0.000 0.542 2175 E N -0.904 119.131 120.200 -0.276 0.000 3.083 2175 E HA 0.103 4.453 4.350 -0.000 0.000 0.168 2175 E C -0.597 176.063 176.600 0.100 0.000 0.934 2175 E CA -0.399 55.984 56.400 -0.029 0.000 1.361 2175 E CB -0.067 29.607 29.700 -0.044 0.000 1.032 2175 E HN 0.355 nan 8.360 nan 0.000 0.447 2176 N N -0.199 118.674 118.700 0.289 0.000 2.459 2176 N HA 0.325 5.065 4.740 -0.000 0.000 0.288 2176 N C -0.824 174.622 175.510 -0.108 0.000 1.186 2176 N CA -0.256 52.785 53.050 -0.016 0.000 0.917 2176 N CB 2.033 40.265 38.487 -0.425 0.000 1.219 2176 N HN -0.096 nan 8.380 nan 0.000 0.525 2177 T N 1.579 115.968 114.554 -0.276 0.000 2.779 2177 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 2177 T C -0.928 173.583 174.700 -0.316 0.000 0.987 2177 T CA -0.343 61.556 62.100 -0.335 0.000 0.966 2177 T CB -0.050 68.682 68.868 -0.227 0.000 0.933 2177 T HN 0.407 nan 8.240 nan 0.000 0.442 2178 F N 1.345 121.056 119.950 -0.398 0.000 2.654 2178 F HA 0.733 5.260 4.527 0.000 0.000 0.308 2178 F C -0.966 174.525 175.800 -0.515 0.000 1.108 2178 F CA -1.445 56.218 58.000 -0.562 0.000 0.957 2178 F CB 1.420 39.863 39.000 -0.928 0.000 1.309 2178 F HN 0.358 nan 8.300 nan 0.000 0.446 2179 N N 2.009 120.557 118.700 -0.254 0.000 2.727 2179 N HA 0.383 5.123 4.740 -0.000 0.000 0.252 2179 N C -2.108 173.413 175.510 0.018 0.000 1.283 2179 N CA -0.357 52.638 53.050 -0.091 0.000 0.782 2179 N CB 0.371 38.823 38.487 -0.059 0.000 1.199 2179 N HN 0.637 nan 8.380 nan 0.000 0.520 2180 F N 2.642 122.742 119.950 0.251 0.000 2.444 2180 F HA 0.412 4.939 4.527 0.000 0.000 0.360 2180 F C 0.678 176.554 175.800 0.127 0.000 1.106 2180 F CA -0.750 57.336 58.000 0.143 0.000 1.170 2180 F CB 0.740 39.787 39.000 0.078 0.000 1.113 2180 F HN 0.109 nan 8.300 nan 0.000 0.521 2181 I N 5.446 126.189 120.570 0.289 0.000 2.331 2181 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 2181 I C -0.172 176.045 176.117 0.167 0.000 0.998 2181 I CA -0.384 61.032 61.300 0.194 0.000 1.267 2181 I CB 1.210 39.282 38.000 0.120 0.000 1.386 2181 I HN 0.462 nan 8.210 nan 0.000 0.476 2182 I N 5.257 125.926 120.570 0.165 0.000 2.509 2182 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 2182 I C -0.283 175.898 176.117 0.108 0.000 1.020 2182 I CA -0.854 60.528 61.300 0.136 0.000 1.088 2182 I CB 2.077 40.175 38.000 0.163 0.000 1.267 2182 I HN 0.508 nan 8.210 nan 0.000 0.430 2183 N N 6.094 124.840 118.700 0.077 0.000 2.411 2183 N HA 0.142 4.882 4.740 -0.000 0.000 0.259 2183 N C 0.807 176.335 175.510 0.031 0.000 1.103 2183 N CA -0.199 52.883 53.050 0.054 0.000 0.954 2183 N CB 0.875 39.387 38.487 0.041 0.000 1.085 2183 N HN 0.516 nan 8.380 nan 0.000 0.485 2184 M N 2.773 122.390 119.600 0.028 0.000 2.143 2184 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 2184 M C 1.625 177.902 176.300 -0.039 0.000 1.071 2184 M CA 1.370 56.665 55.300 -0.008 0.000 1.088 2184 M CB -1.651 30.946 32.600 -0.006 0.000 1.360 2184 M HN 0.747 nan 8.290 nan 0.000 0.404 2185 A N 0.135 122.941 122.820 -0.024 0.000 2.186 2185 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 2185 A C 1.641 179.196 177.584 -0.048 0.000 1.159 2185 A CA 1.421 53.438 52.037 -0.034 0.000 0.680 2185 A CB -0.650 18.340 19.000 -0.016 0.000 0.787 2185 A HN 0.578 nan 8.150 nan 0.000 0.467 2186 N N -0.695 117.975 118.700 -0.049 0.000 2.236 2186 N HA 0.096 4.836 4.740 -0.000 0.000 0.196 2186 N C -0.028 175.398 175.510 -0.140 0.000 1.114 2186 N CA 0.176 53.190 53.050 -0.061 0.000 0.859 2186 N CB 0.174 38.651 38.487 -0.016 0.000 0.982 2186 N HN 0.300 nan 8.380 nan 0.000 0.493 2187 M N 1.209 120.699 119.600 -0.183 0.000 3.213 2187 M HA 0.151 4.631 4.480 -0.000 0.000 0.275 2187 M C 0.652 176.742 176.300 -0.351 0.000 1.424 2187 M CA 0.157 55.257 55.300 -0.333 0.000 1.561 2187 M CB 0.241 32.668 32.600 -0.288 0.000 1.109 2187 M HN -0.215 nan 8.290 nan 0.000 0.552 2188 K N 1.363 121.533 120.400 -0.384 0.000 2.358 2188 K HA 0.208 4.528 4.320 -0.000 0.000 0.197 2188 K C 0.697 176.967 176.600 -0.549 0.000 1.025 2188 K CA 0.092 56.178 56.287 -0.336 0.000 1.104 2188 K CB 0.171 32.568 32.500 -0.171 0.000 0.855 2188 K HN 0.583 nan 8.250 nan 0.000 0.531 2189 M N 1.836 120.811 119.600 -1.042 0.000 2.248 2189 M HA -0.015 4.465 4.480 -0.000 0.000 0.343 2189 M C 0.264 176.233 176.300 -0.551 0.000 1.243 2189 M CA 0.542 54.936 55.300 -1.510 0.000 1.025 2189 M CB -0.585 30.975 32.600 -1.732 0.000 1.759 2189 M HN 0.081 nan 8.290 nan 0.000 0.452 2190 Q N 3.842 123.534 119.800 -0.180 0.000 2.454 2190 Q HA 0.497 4.837 4.340 -0.000 0.000 0.247 2190 Q C -2.421 173.611 176.000 0.052 0.000 1.028 2190 Q CA -1.511 54.288 55.803 -0.007 0.000 0.910 2190 Q CB -0.521 28.260 28.738 0.071 0.000 1.276 2190 Q HN 0.534 nan 8.270 nan 0.000 0.489 2191 P HA 0.218 nan 4.420 nan 0.000 0.268 2191 P C -0.127 177.216 177.300 0.072 0.000 1.205 2191 P CA 0.510 63.642 63.100 0.053 0.000 0.771 2191 P CB 0.790 32.489 31.700 -0.002 0.000 0.858 2192 G N 1.613 110.486 108.800 0.122 0.000 2.356 2192 G HA2 0.000 3.960 3.960 -0.000 0.000 0.300 2192 G HA3 0.000 3.960 3.960 -0.000 0.000 0.300 2192 G C -1.433 173.475 174.900 0.014 0.000 1.331 2192 G CA -0.837 44.266 45.100 0.004 0.000 0.905 2192 G HN 0.507 nan 8.290 nan 0.000 0.587 2193 N N -0.422 118.221 118.700 -0.096 0.000 2.530 2193 N HA 0.595 5.335 4.740 -0.000 0.000 0.277 2193 N C -1.282 174.093 175.510 -0.226 0.000 1.168 2193 N CA 0.450 53.485 53.050 -0.025 0.000 0.979 2193 N CB 1.112 39.594 38.487 -0.008 0.000 1.141 2193 N HN 0.422 nan 8.380 nan 0.000 0.459 2194 Y N -0.336 120.036 120.300 0.121 0.000 2.534 2194 Y HA 0.255 4.805 4.550 -0.000 0.000 0.345 2194 Y C 0.189 176.158 175.900 0.114 0.000 1.031 2194 Y CA -0.915 57.276 58.100 0.152 0.000 1.022 2194 Y CB 1.866 40.477 38.460 0.252 0.000 1.292 2194 Y HN 0.264 nan 8.280 nan 0.000 0.459 2195 K N 3.065 123.609 120.400 0.239 0.000 2.234 2195 K HA 0.469 4.789 4.320 -0.000 0.000 0.277 2195 K C -1.527 175.122 176.600 0.081 0.000 1.038 2195 K CA -0.712 55.654 56.287 0.132 0.000 0.888 2195 K CB 0.743 33.297 32.500 0.091 0.000 1.091 2195 K HN 0.624 nan 8.250 nan 0.000 0.467 2196 L N 6.681 127.906 121.223 0.003 0.000 2.260 2196 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 2196 L C -1.375 175.414 176.870 -0.135 0.000 1.057 2196 L CA -0.174 54.552 54.840 -0.189 0.000 0.811 2196 L CB 0.698 42.631 42.059 -0.210 0.000 1.184 2196 L HN 0.594 nan 8.230 nan 0.000 0.429 2197 L N 6.904 128.018 121.223 -0.182 0.000 2.294 2197 L HA 0.478 4.818 4.340 -0.000 0.000 0.283 2197 L C -0.705 176.154 176.870 -0.018 0.000 1.015 2197 L CA -0.368 54.454 54.840 -0.029 0.000 0.831 2197 L CB 1.102 43.209 42.059 0.080 0.000 1.217 2197 L HN 0.499 nan 8.230 nan 0.000 0.420 2198 L N 2.587 123.769 121.223 -0.068 0.000 2.309 2198 L HA 0.541 4.881 4.340 -0.000 0.000 0.282 2198 L C -1.001 175.739 176.870 -0.216 0.000 1.036 2198 L CA -0.436 54.278 54.840 -0.211 0.000 0.806 2198 L CB 1.715 43.552 42.059 -0.371 0.000 1.220 2198 L HN 0.598 nan 8.230 nan 0.000 0.429 2199 W N 3.699 124.714 121.300 -0.475 0.000 2.998 2199 W HA 0.723 5.383 4.660 0.000 0.000 0.335 2199 W C -1.544 174.612 176.519 -0.605 0.000 1.110 2199 W CA -0.589 56.426 57.345 -0.550 0.000 1.230 2199 W CB 1.735 30.843 29.460 -0.586 0.000 1.405 2199 W HN 0.553 nan 8.180 nan 0.000 0.493 2200 A N 4.929 126.701 122.820 -1.746 0.000 2.488 2200 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 2200 A C -1.677 175.124 177.584 -1.305 0.000 1.044 2200 A CA -0.947 50.103 52.037 -1.646 0.000 0.693 2200 A CB 1.739 19.979 19.000 -1.268 0.000 1.272 2200 A HN 0.516 nan 8.150 nan 0.000 0.402 2201 K N 1.740 121.538 120.400 -1.004 0.000 2.637 2201 K HA 0.533 4.853 4.320 -0.000 0.000 0.248 2201 K C 0.624 177.191 176.600 -0.056 0.000 0.971 2201 K CA 0.101 56.203 56.287 -0.309 0.000 0.858 2201 K CB 1.823 34.236 32.500 -0.145 0.000 1.170 2201 K HN 1.863 nan 8.250 nan 0.000 0.443 2202 G N 3.506 112.392 108.800 0.144 0.000 2.596 2202 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.304 2202 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.304 2202 G C 0.486 175.477 174.900 0.152 0.000 1.189 2202 G CA 0.590 45.754 45.100 0.107 0.000 0.986 2202 G HN 0.612 nan 8.290 nan 0.000 0.548 2203 K N 1.600 122.046 120.400 0.076 0.000 2.417 2203 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 2203 K C 0.790 177.407 176.600 0.029 0.000 1.023 2203 K CA 0.396 56.725 56.287 0.072 0.000 1.122 2203 K CB 0.417 32.948 32.500 0.051 0.000 0.850 2203 K HN 0.695 nan 8.250 nan 0.000 0.521 2204 Q N 0.565 120.343 119.800 -0.037 0.000 2.230 2204 Q HA 0.590 4.930 4.340 -0.000 0.000 0.253 2204 Q C -0.335 175.465 176.000 -0.333 0.000 0.919 2204 Q CA -0.583 55.169 55.803 -0.086 0.000 0.908 2204 Q CB 1.961 30.701 28.738 0.004 0.000 1.245 2204 Q HN 0.389 nan 8.270 nan 0.000 0.437 2205 G N -0.087 108.604 108.800 -0.182 0.000 2.667 2205 G HA2 0.687 4.647 3.960 -0.000 0.000 0.294 2205 G HA3 0.687 4.647 3.960 -0.000 0.000 0.294 2205 G C -1.966 172.941 174.900 0.010 0.000 1.467 2205 G CA -0.095 44.827 45.100 -0.296 0.000 0.852 2205 G HN 0.682 nan 8.290 nan 0.000 0.521 2206 A N -0.669 122.187 122.820 0.059 0.000 2.597 2206 A HA 1.022 5.342 4.320 -0.000 0.000 0.292 2206 A C -0.806 176.871 177.584 0.156 0.000 1.057 2206 A CA 0.081 52.235 52.037 0.195 0.000 0.674 2206 A CB 1.210 20.456 19.000 0.410 0.000 1.278 2206 A HN 2.514 nan 8.150 nan 0.000 0.416 2207 A N 0.922 123.788 122.820 0.076 0.000 2.356 2207 A HA 0.759 5.079 4.320 -0.000 0.000 0.310 2207 A C -0.533 176.925 177.584 -0.210 0.000 1.075 2207 A CA -0.472 51.509 52.037 -0.093 0.000 0.746 2207 A CB 1.103 20.022 19.000 -0.134 0.000 1.221 2207 A HN 0.904 nan 8.150 nan 0.000 0.443 2208 K N 2.890 122.977 120.400 -0.522 0.000 2.339 2208 K HA 0.563 4.883 4.320 -0.000 0.000 0.264 2208 K C -1.813 174.595 176.600 -0.321 0.000 0.986 2208 K CA -0.378 55.579 56.287 -0.549 0.000 0.866 2208 K CB 0.509 32.254 32.500 -1.259 0.000 1.103 2208 K HN 0.478 nan 8.250 nan 0.000 0.441 2209 F N 2.819 122.733 119.950 -0.060 0.000 2.404 2209 F HA 0.212 4.739 4.527 -0.000 0.000 0.358 2209 F C 0.499 176.462 175.800 0.271 0.000 1.120 2209 F CA -0.500 57.542 58.000 0.071 0.000 1.144 2209 F CB 1.243 40.160 39.000 -0.138 0.000 1.133 2209 F HN 0.527 nan 8.300 nan 0.000 0.495 2210 E N 2.674 123.106 120.200 0.387 0.000 2.055 2210 E HA 0.520 4.870 4.350 -0.000 0.000 0.274 2210 E C 0.077 176.852 176.600 0.293 0.000 0.949 2210 E CA -0.357 56.216 56.400 0.288 0.000 0.775 2210 E CB 0.682 30.459 29.700 0.127 0.000 1.097 2210 E HN 0.811 nan 8.360 nan 0.000 0.404 2211 G N 2.659 111.600 108.800 0.234 0.000 2.601 2211 G HA2 0.123 4.083 3.960 -0.000 0.000 0.317 2211 G HA3 0.123 4.083 3.960 -0.000 0.000 0.317 2211 G C 0.469 175.348 174.900 -0.035 0.000 1.246 2211 G CA -0.381 44.614 45.100 -0.176 0.000 1.012 2211 G HN 0.701 nan 8.290 nan 0.000 0.494 2212 E N -1.436 118.729 120.200 -0.058 0.000 2.158 2212 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 2212 E C 1.508 178.089 176.600 -0.032 0.000 0.982 2212 E CA 1.185 57.567 56.400 -0.030 0.000 0.823 2212 E CB -0.113 29.553 29.700 -0.055 0.000 0.766 2212 E HN 0.574 nan 8.360 nan 0.000 0.468 2213 H N 0.895 119.943 119.070 -0.037 0.000 2.344 2213 H HA 0.408 4.964 4.556 0.000 0.000 0.307 2213 H C 0.564 175.894 175.328 0.002 0.000 1.057 2213 H CA 1.129 57.167 56.048 -0.017 0.000 1.373 2213 H CB 0.360 30.116 29.762 -0.010 0.000 1.421 2213 H HN 0.327 nan 8.280 nan 0.000 0.532 2214 A N -0.464 122.476 122.820 0.201 0.000 2.552 2214 A HA 0.597 4.917 4.320 -0.000 0.000 0.288 2214 A C -1.217 176.438 177.584 0.117 0.000 1.193 2214 A CA -0.803 51.293 52.037 0.098 0.000 0.713 2214 A CB 1.277 20.309 19.000 0.054 0.000 1.305 2214 A HN 0.390 nan 8.150 nan 0.000 0.424 2215 N N -0.768 117.882 118.700 -0.082 0.000 2.238 2215 N HA 0.620 5.360 4.740 -0.000 0.000 0.302 2215 N C -2.145 173.196 175.510 -0.281 0.000 1.072 2215 N CA -0.251 52.806 53.050 0.012 0.000 0.792 2215 N CB 1.862 40.385 38.487 0.059 0.000 1.425 2215 N HN 0.533 nan 8.380 nan 0.000 0.478 2216 Y N 0.344 120.706 120.300 0.104 0.000 2.409 2216 Y HA 0.509 5.059 4.550 0.000 0.000 0.343 2216 Y C -0.368 175.589 175.900 0.096 0.000 0.973 2216 Y CA -0.883 57.232 58.100 0.025 0.000 1.064 2216 Y CB 1.561 39.969 38.460 -0.088 0.000 1.207 2216 Y HN 0.108 nan 8.280 nan 0.000 0.452 2217 V N 4.255 124.309 119.914 0.233 0.000 2.540 2217 V HA 0.725 4.845 4.120 -0.000 0.000 0.302 2217 V C -0.688 175.515 176.094 0.181 0.000 1.035 2217 V CA -0.899 61.496 62.300 0.159 0.000 0.873 2217 V CB 1.660 33.565 31.823 0.136 0.000 0.992 2217 V HN 0.604 nan 8.190 nan 0.000 0.428 2218 V N 1.952 121.971 119.914 0.174 0.000 2.789 2218 V HA 1.019 5.139 4.120 -0.000 0.000 0.311 2218 V C 0.067 176.240 176.094 0.132 0.000 1.073 2218 V CA -0.679 61.709 62.300 0.148 0.000 0.921 2218 V CB 1.640 33.557 31.823 0.157 0.000 1.009 2218 V HN 1.106 nan 8.190 nan 0.000 0.426 2219 A N 4.872 127.756 122.820 0.107 0.000 2.304 2219 A HA 0.820 5.140 4.320 -0.000 0.000 0.271 2219 A C -0.073 177.558 177.584 0.077 0.000 1.091 2219 A CA -0.718 51.376 52.037 0.096 0.000 0.812 2219 A CB 0.419 19.470 19.000 0.084 0.000 1.056 2219 A HN 1.042 nan 8.150 nan 0.000 0.489 2220 L N 0.950 122.205 121.223 0.054 0.000 2.379 2220 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 2220 L C 0.271 177.183 176.870 0.069 0.000 1.084 2220 L CA -0.900 53.974 54.840 0.057 0.000 0.802 2220 L CB 0.698 42.765 42.059 0.013 0.000 1.175 2220 L HN 0.641 nan 8.230 nan 0.000 0.448 2221 E N 0.648 120.898 120.200 0.083 0.000 2.374 2221 E HA 0.129 4.479 4.350 -0.000 0.000 0.260 2221 E C 0.748 177.390 176.600 0.070 0.000 1.101 2221 E CA 0.015 56.456 56.400 0.069 0.000 0.907 2221 E CB 1.252 30.990 29.700 0.064 0.000 1.014 2221 E HN 0.683 nan 8.360 nan 0.000 0.427 2222 A N 2.640 125.492 122.820 0.055 0.000 1.958 2222 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 2222 A C 1.418 179.036 177.584 0.057 0.000 1.178 2222 A CA 1.733 53.801 52.037 0.052 0.000 0.642 2222 A CB -0.264 18.759 19.000 0.038 0.000 0.816 2222 A HN 0.523 nan 8.150 nan 0.000 0.453 2223 D N 0.499 120.927 120.400 0.046 0.000 2.392 2223 D HA 0.021 4.661 4.640 -0.000 0.000 0.228 2223 D C 0.327 176.663 176.300 0.059 0.000 1.003 2223 D CA 0.368 54.388 54.000 0.035 0.000 0.917 2223 D CB -0.117 40.686 40.800 0.004 0.000 0.890 2223 D HN 0.347 nan 8.370 nan 0.000 0.532 2224 S N -0.156 115.611 115.700 0.111 0.000 2.584 2224 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 2224 S C 0.693 175.403 174.600 0.183 0.000 1.346 2224 S CA -0.201 58.108 58.200 0.181 0.000 1.018 2224 S CB 1.380 64.760 63.200 0.299 0.000 0.899 2224 S HN 0.297 nan 8.310 nan 0.000 0.542 2225 T N -0.515 114.142 114.554 0.171 0.000 2.916 2225 T HA 0.725 5.075 4.350 -0.000 0.000 0.305 2225 T C -1.110 173.683 174.700 0.155 0.000 1.119 2225 T CA -0.911 61.266 62.100 0.128 0.000 1.008 2225 T CB 1.835 70.705 68.868 0.004 0.000 1.129 2225 T HN 0.937 nan 8.240 nan 0.000 0.480 2226 H N 0.608 119.678 119.070 -0.000 0.000 2.987 2226 H HA 0.409 4.965 4.556 -0.000 0.000 0.316 2226 H C -1.751 173.560 175.328 -0.027 0.000 1.380 2226 H CA -0.758 55.282 56.048 -0.015 0.000 1.160 2226 H CB 1.025 30.919 29.762 0.220 0.000 1.865 2226 H HN 0.693 nan 8.280 nan 0.000 0.521 2227 D N 0.578 120.882 120.400 -0.160 0.000 2.593 2227 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 2227 D C -0.301 175.969 176.300 -0.050 0.000 1.257 2227 D CA -0.380 53.515 54.000 -0.175 0.000 0.828 2227 D CB -0.328 40.373 40.800 -0.166 0.000 1.049 2227 D HN 0.211 nan 8.370 nan 0.000 0.490 2228 F N 0.000 120.113 119.950 0.272 0.000 2.286 2228 F HA 0.000 4.527 4.527 0.000 0.000 0.279 2228 F CA 0.000 58.149 58.000 0.248 0.000 1.383 2228 F CB 0.000 39.154 39.000 0.257 0.000 1.145 2228 F HN 0.000 nan 8.300 nan 0.000 0.574