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 3fwp_1_C DATA FIRST_RESID 2003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQXXXXXXX XMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 2003 K HA 0.000 nan 4.320 nan 0.000 0.191 2003 K C 0.000 176.586 176.600 -0.024 0.000 0.988 2003 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 2003 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 2004 S N 1.307 116.983 115.700 -0.040 0.000 2.560 2004 S HA 0.031 4.501 4.470 -0.000 0.000 0.284 2004 S C 0.324 174.908 174.600 -0.026 0.000 1.327 2004 S CA 0.092 58.266 58.200 -0.043 0.000 1.055 2004 S CB 0.623 63.767 63.200 -0.093 0.000 0.868 2004 S HN 0.236 nan 8.310 nan 0.000 0.506 2005 D N 1.484 121.877 120.400 -0.011 0.000 2.333 2005 D HA 0.100 4.740 4.640 -0.000 0.000 0.208 2005 D C 0.504 176.815 176.300 0.019 0.000 0.984 2005 D CA 0.640 54.644 54.000 0.005 0.000 0.873 2005 D CB 0.133 40.939 40.800 0.010 0.000 0.935 2005 D HN 0.421 nan 8.370 nan 0.000 0.521 2006 V N -2.476 117.445 119.914 0.011 0.000 2.914 2006 V HA 0.376 4.496 4.120 -0.000 0.000 0.314 2006 V C 0.785 176.898 176.094 0.031 0.000 1.084 2006 V CA -1.040 61.286 62.300 0.044 0.000 0.963 2006 V CB 1.765 33.612 31.823 0.040 0.000 1.025 2006 V HN -0.163 nan 8.190 nan 0.000 0.432 2007 F N 1.319 121.224 119.950 -0.075 0.000 2.186 2007 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 2007 F C 1.857 177.449 175.800 -0.346 0.000 1.090 2007 F CA 2.511 60.384 58.000 -0.211 0.000 1.307 2007 F CB 0.024 38.871 39.000 -0.254 0.000 1.019 2007 F HN 0.847 nan 8.300 nan 0.000 0.489 2008 H N -1.698 117.338 119.070 -0.058 0.000 2.594 2008 H HA 0.246 4.802 4.556 -0.000 0.000 0.274 2008 H C 2.010 177.263 175.328 -0.125 0.000 0.982 2008 H CA 0.787 56.769 56.048 -0.111 0.000 1.228 2008 H CB -0.146 29.585 29.762 -0.052 0.000 1.447 2008 H HN 0.102 nan 8.280 nan 0.000 0.485 2009 L N -0.134 121.071 121.223 -0.031 0.000 2.313 2009 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 2009 L C 0.995 177.919 176.870 0.091 0.000 1.119 2009 L CA 0.720 55.573 54.840 0.021 0.000 0.809 2009 L CB -0.297 41.743 42.059 -0.031 0.000 0.933 2009 L HN 0.547 nan 8.230 nan 0.000 0.449 2010 G N 1.358 110.107 108.800 -0.086 0.000 2.272 2010 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 2010 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 2010 G C -0.259 174.661 174.900 0.033 0.000 1.067 2010 G CA 0.053 45.088 45.100 -0.109 0.000 0.902 2010 G HN 0.243 nan 8.290 nan 0.000 0.500 2011 L N -0.170 121.058 121.223 0.009 0.000 2.354 2011 L HA 0.834 5.174 4.340 -0.000 0.000 0.264 2011 L C 0.698 177.571 176.870 0.005 0.000 1.008 2011 L CA -0.582 54.269 54.840 0.019 0.000 0.819 2011 L CB 2.490 44.568 42.059 0.031 0.000 1.339 2011 L HN 0.386 nan 8.230 nan 0.000 0.420 2012 T N -2.927 111.630 114.554 0.004 0.000 2.940 2012 T HA 0.302 4.652 4.350 -0.000 0.000 0.288 2012 T C 0.641 175.343 174.700 0.004 0.000 1.033 2012 T CA -0.784 61.317 62.100 0.002 0.000 1.033 2012 T CB 2.124 70.990 68.868 -0.002 0.000 1.079 2012 T HN 0.641 nan 8.240 nan 0.000 0.496 2013 K N 0.672 121.075 120.400 0.005 0.000 2.103 2013 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 2013 K C 2.058 178.658 176.600 0.000 0.000 1.048 2013 K CA 1.751 58.041 56.287 0.005 0.000 0.930 2013 K CB -0.318 32.185 32.500 0.006 0.000 0.716 2013 K HN 0.650 nan 8.250 nan 0.000 0.444 2014 N N 1.205 119.904 118.700 -0.001 0.000 2.166 2014 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 2014 N C 1.104 176.610 175.510 -0.006 0.000 1.019 2014 N CA 1.697 54.744 53.050 -0.004 0.000 0.856 2014 N CB -0.166 38.318 38.487 -0.005 0.000 0.993 2014 N HN 0.198 nan 8.380 nan 0.000 0.426 2015 D N -0.351 120.045 120.400 -0.006 0.000 2.182 2015 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 2015 D C 1.559 177.855 176.300 -0.006 0.000 0.986 2015 D CA 0.686 54.680 54.000 -0.010 0.000 0.847 2015 D CB -0.074 40.722 40.800 -0.007 0.000 0.942 2015 D HN 0.281 nan 8.370 nan 0.000 0.467 2016 L N 0.430 121.651 121.223 -0.002 0.000 2.313 2016 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 2016 L C 0.724 177.591 176.870 -0.005 0.000 1.119 2016 L CA 0.556 55.395 54.840 -0.002 0.000 0.809 2016 L CB -0.226 41.831 42.059 -0.004 0.000 0.933 2016 L HN -0.046 nan 8.230 nan 0.000 0.449 2017 Q N -0.076 119.720 119.800 -0.006 0.000 2.453 2017 Q HA -0.262 4.078 4.340 -0.000 0.000 0.294 2017 Q C 1.193 177.189 176.000 -0.007 0.000 1.295 2017 Q CA 0.895 56.695 55.803 -0.006 0.000 0.853 2017 Q CB -2.282 26.453 28.738 -0.004 0.000 1.193 2017 Q HN 0.669 nan 8.270 nan 0.000 0.461 2018 G N -1.839 106.956 108.800 -0.009 0.000 2.159 2018 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 2018 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 2018 G C 0.371 175.260 174.900 -0.018 0.000 0.977 2018 G CA 0.446 45.539 45.100 -0.011 0.000 0.652 2018 G HN 1.266 nan 8.290 nan 0.000 0.531 2019 A N -0.411 122.397 122.820 -0.021 0.000 2.540 2019 A HA 0.569 4.889 4.320 -0.000 0.000 0.239 2019 A C 1.072 178.624 177.584 -0.054 0.000 1.061 2019 A CA 1.417 53.434 52.037 -0.033 0.000 0.758 2019 A CB 0.238 19.220 19.000 -0.029 0.000 0.991 2019 A HN 0.576 nan 8.150 nan 0.000 0.502 2020 Q N 0.815 120.572 119.800 -0.072 0.000 2.157 2020 Q HA 0.293 4.633 4.340 -0.000 0.000 0.235 2020 Q C -0.423 175.477 176.000 -0.166 0.000 0.803 2020 Q CA -0.043 55.701 55.803 -0.099 0.000 0.967 2020 Q CB 0.730 29.430 28.738 -0.065 0.000 1.150 2020 Q HN 0.743 nan 8.270 nan 0.000 0.482 2021 L N 0.726 121.856 121.223 -0.155 0.000 2.346 2021 L HA 0.802 5.142 4.340 -0.000 0.000 0.274 2021 L C -1.596 175.155 176.870 -0.198 0.000 1.007 2021 L CA -0.624 54.099 54.840 -0.196 0.000 0.818 2021 L CB 1.646 43.636 42.059 -0.114 0.000 1.284 2021 L HN -0.084 nan 8.230 nan 0.000 0.424 2022 A N 5.618 128.272 122.820 -0.276 0.000 2.371 2022 A HA 0.680 5.000 4.320 -0.000 0.000 0.311 2022 A C -0.952 176.605 177.584 -0.045 0.000 1.068 2022 A CA -0.558 51.390 52.037 -0.148 0.000 0.744 2022 A CB 1.039 19.942 19.000 -0.162 0.000 1.239 2022 A HN 0.674 nan 8.150 nan 0.000 0.435 2023 I N 2.530 123.105 120.570 0.009 0.000 2.342 2023 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 2023 I C -0.118 176.046 176.117 0.078 0.000 1.010 2023 I CA -0.492 60.832 61.300 0.040 0.000 1.308 2023 I CB 1.702 39.715 38.000 0.021 0.000 1.400 2023 I HN 0.464 nan 8.210 nan 0.000 0.488 2024 V N 5.685 125.660 119.914 0.102 0.000 2.266 2024 V HA 0.465 4.585 4.120 -0.000 0.000 0.266 2024 V C -2.481 173.663 176.094 0.084 0.000 1.036 2024 V CA -1.884 60.489 62.300 0.122 0.000 0.828 2024 V CB 0.181 32.114 31.823 0.182 0.000 1.081 2024 V HN 0.461 nan 8.190 nan 0.000 0.449 2025 P HA 0.272 nan 4.420 nan 0.000 0.274 2025 P C 1.041 178.368 177.300 0.045 0.000 1.256 2025 P CA 0.388 63.513 63.100 0.040 0.000 0.795 2025 P CB 1.662 33.374 31.700 0.020 0.000 1.038 2026 G N -0.159 108.657 108.800 0.027 0.000 2.396 2026 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 2026 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 2026 G C 0.285 175.186 174.900 0.003 0.000 1.166 2026 G CA 0.485 45.596 45.100 0.018 0.000 0.793 2026 G HN 0.499 nan 8.290 nan 0.000 0.533 2027 D N 0.146 120.544 120.400 -0.004 0.000 2.280 2027 D HA 0.315 4.955 4.640 -0.000 0.000 0.243 2027 D C -1.453 174.842 176.300 -0.008 0.000 1.129 2027 D CA -2.376 51.613 54.000 -0.017 0.000 0.848 2027 D CB 2.039 42.825 40.800 -0.024 0.000 1.107 2027 D HN -0.089 nan 8.370 nan 0.000 0.471 2028 P HA -0.133 nan 4.420 nan 0.000 0.217 2028 P C 0.871 178.173 177.300 0.004 0.000 1.148 2028 P CA 0.975 64.085 63.100 0.017 0.000 0.828 2028 P CB 0.363 32.069 31.700 0.010 0.000 0.783 2029 E N -0.914 119.277 120.200 -0.016 0.000 2.338 2029 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 2029 E C 1.731 178.295 176.600 -0.060 0.000 1.007 2029 E CA 0.772 57.154 56.400 -0.031 0.000 0.849 2029 E CB -0.158 29.525 29.700 -0.029 0.000 0.774 2029 E HN 0.144 nan 8.360 nan 0.000 0.506 2030 R N -0.057 120.409 120.500 -0.057 0.000 2.300 2030 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 2030 R C 2.058 178.287 176.300 -0.117 0.000 0.920 2030 R CA 0.068 56.123 56.100 -0.075 0.000 1.046 2030 R CB -0.098 30.175 30.300 -0.046 0.000 0.984 2030 R HN -0.041 nan 8.270 nan 0.000 0.493 2031 V N 0.342 120.181 119.914 -0.125 0.000 2.307 2031 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 2031 V C 2.184 178.015 176.094 -0.438 0.000 1.045 2031 V CA 2.090 64.288 62.300 -0.169 0.000 1.024 2031 V CB -0.318 31.485 31.823 -0.034 0.000 0.651 2031 V HN 0.405 nan 8.190 nan 0.000 0.449 2032 E N 0.029 119.813 120.200 -0.694 0.000 2.077 2032 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 2032 E C 2.274 178.519 176.600 -0.592 0.000 0.989 2032 E CA 1.070 56.799 56.400 -1.118 0.000 0.800 2032 E CB 0.004 29.078 29.700 -1.044 0.000 0.746 2032 E HN 0.387 nan 8.360 nan 0.000 0.452 2033 K N 0.386 120.578 120.400 -0.347 0.000 2.074 2033 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 2033 K C 2.179 178.676 176.600 -0.171 0.000 1.048 2033 K CA 1.273 57.435 56.287 -0.209 0.000 0.926 2033 K CB -0.350 32.068 32.500 -0.137 0.000 0.713 2033 K HN 0.356 nan 8.250 nan 0.000 0.444 2034 I N 0.623 121.091 120.570 -0.170 0.000 2.193 2034 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 2034 I C 2.467 178.515 176.117 -0.115 0.000 1.084 2034 I CA 0.989 62.222 61.300 -0.112 0.000 1.365 2034 I CB -0.437 37.517 38.000 -0.077 0.000 1.064 2034 I HN 0.012 nan 8.210 nan 0.000 0.410 2035 A N 0.886 123.603 122.820 -0.171 0.000 1.978 2035 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 2035 A C 2.443 179.973 177.584 -0.089 0.000 1.170 2035 A CA 1.802 53.776 52.037 -0.104 0.000 0.636 2035 A CB -0.768 18.170 19.000 -0.102 0.000 0.810 2035 A HN 0.449 nan 8.150 nan 0.000 0.448 2036 A N -0.549 122.173 122.820 -0.164 0.000 2.121 2036 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 2036 A C 1.868 179.418 177.584 -0.056 0.000 1.154 2036 A CA 1.016 52.989 52.037 -0.107 0.000 0.679 2036 A CB -0.447 18.466 19.000 -0.144 0.000 0.795 2036 A HN 0.488 nan 8.150 nan 0.000 0.458 2037 L N -1.362 119.828 121.223 -0.054 0.000 2.554 2037 L HA 0.129 4.469 4.340 -0.000 0.000 0.226 2037 L C 0.826 177.684 176.870 -0.019 0.000 1.137 2037 L CA 0.167 54.986 54.840 -0.035 0.000 0.863 2037 L CB -0.367 41.669 42.059 -0.038 0.000 0.985 2037 L HN 0.423 nan 8.230 nan 0.000 0.451 2038 M N -1.374 118.220 119.600 -0.010 0.000 2.821 2038 M HA 0.307 4.787 4.480 -0.000 0.000 0.304 2038 M C -0.634 175.678 176.300 0.019 0.000 1.233 2038 M CA -0.930 54.373 55.300 0.005 0.000 0.851 2038 M CB 1.510 34.116 32.600 0.010 0.000 1.723 2038 M HN -0.178 nan 8.290 nan 0.000 0.493 2039 D N 1.284 121.697 120.400 0.021 0.000 2.362 2039 D HA 0.103 4.743 4.640 -0.000 0.000 0.242 2039 D C -0.370 175.956 176.300 0.044 0.000 1.132 2039 D CA 0.188 54.204 54.000 0.027 0.000 0.907 2039 D CB 0.411 41.222 40.800 0.018 0.000 1.195 2039 D HN 0.434 nan 8.370 nan 0.000 0.429 2040 K N -0.293 120.135 120.400 0.048 0.000 3.730 2040 K HA -0.151 4.169 4.320 -0.000 0.000 0.276 2040 K C -2.371 174.287 176.600 0.097 0.000 0.904 2040 K CA 0.080 56.403 56.287 0.058 0.000 0.741 2040 K CB -1.178 31.345 32.500 0.038 0.000 1.542 2040 K HN 0.333 nan 8.250 nan 0.000 0.446 2041 P HA 0.185 nan 4.420 nan 0.000 0.282 2041 P C -0.473 177.026 177.300 0.331 0.000 1.262 2041 P CA -0.258 63.015 63.100 0.289 0.000 0.773 2041 P CB 1.355 33.233 31.700 0.296 0.000 0.879 2042 V N 3.866 123.899 119.914 0.198 0.000 2.638 2042 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 2042 V C 0.411 176.102 176.094 -0.671 0.000 1.052 2042 V CA -0.974 61.214 62.300 -0.187 0.000 0.885 2042 V CB 2.244 33.995 31.823 -0.120 0.000 0.999 2042 V HN 0.452 nan 8.190 nan 0.000 0.424 2043 K N 2.968 122.527 120.400 -1.401 0.000 2.368 2043 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 2043 K C 0.166 176.366 176.600 -0.666 0.000 1.035 2043 K CA -0.167 55.147 56.287 -1.621 0.000 0.973 2043 K CB 0.765 32.428 32.500 -1.394 0.000 0.957 2043 K HN 0.631 nan 8.250 nan 0.000 0.474 2044 L N 2.373 123.327 121.223 -0.448 0.000 2.265 2044 L HA 0.278 4.618 4.340 -0.000 0.000 0.195 2044 L C 0.581 177.372 176.870 -0.132 0.000 1.083 2044 L CA 0.259 54.981 54.840 -0.197 0.000 0.798 2044 L CB 0.160 42.171 42.059 -0.080 0.000 0.989 2044 L HN 0.726 nan 8.230 nan 0.000 0.472 2045 A N -1.179 121.587 122.820 -0.090 0.000 2.610 2045 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 2045 A C -1.209 176.343 177.584 -0.053 0.000 1.086 2045 A CA -0.277 51.731 52.037 -0.048 0.000 0.677 2045 A CB 1.778 20.844 19.000 0.110 0.000 1.278 2045 A HN -0.102 nan 8.150 nan 0.000 0.414 2046 S N 0.608 116.168 115.700 -0.233 0.000 2.737 2046 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 2046 S C -1.717 172.610 174.600 -0.455 0.000 1.150 2046 S CA -0.470 57.620 58.200 -0.184 0.000 1.077 2046 S CB 0.236 63.367 63.200 -0.115 0.000 1.075 2046 S HN 0.706 nan 8.310 nan 0.000 0.476 2047 H N 4.133 123.276 119.070 0.122 0.000 2.856 2047 H HA 0.516 5.072 4.556 -0.000 0.000 0.355 2047 H C 0.517 175.929 175.328 0.140 0.000 1.079 2047 H CA -0.664 55.458 56.048 0.124 0.000 1.240 2047 H CB 1.356 31.204 29.762 0.143 0.000 1.701 2047 H HN 0.639 nan 8.280 nan 0.000 0.527 2048 R N 0.978 121.567 120.500 0.150 0.000 3.772 2048 R HA -0.235 4.105 4.340 -0.000 0.000 0.480 2048 R C 1.071 177.276 176.300 -0.159 0.000 0.241 2048 R CA 1.767 57.859 56.100 -0.013 0.000 1.508 2048 R CB -1.012 29.272 30.300 -0.027 0.000 0.956 2048 R HN 0.844 nan 8.270 nan 0.000 0.583 2049 E N 2.048 121.964 120.200 -0.474 0.000 2.465 2049 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 2049 E C 0.140 176.489 176.600 -0.418 0.000 1.053 2049 E CA 0.358 56.481 56.400 -0.462 0.000 0.869 2049 E CB -0.047 29.351 29.700 -0.503 0.000 0.977 2049 E HN 0.417 nan 8.360 nan 0.000 0.483 2050 F N 1.822 121.823 119.950 0.085 0.000 2.309 2050 F HA 0.294 4.821 4.527 0.000 0.000 0.366 2050 F C 0.184 176.047 175.800 0.104 0.000 1.104 2050 F CA -0.697 57.363 58.000 0.100 0.000 1.179 2050 F CB 1.207 40.282 39.000 0.125 0.000 1.437 2050 F HN -0.317 nan 8.300 nan 0.000 0.528 2051 T N 1.910 116.599 114.554 0.226 0.000 2.744 2051 T HA 0.398 4.748 4.350 -0.000 0.000 0.291 2051 T C -0.088 174.770 174.700 0.264 0.000 0.957 2051 T CA -0.683 61.544 62.100 0.210 0.000 1.002 2051 T CB 0.918 69.897 68.868 0.185 0.000 0.919 2051 T HN 0.520 nan 8.240 nan 0.000 0.468 2052 S N 2.579 118.428 115.700 0.247 0.000 2.482 2052 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 2052 S C -1.444 173.308 174.600 0.254 0.000 1.091 2052 S CA -0.999 57.346 58.200 0.242 0.000 1.057 2052 S CB 1.107 64.401 63.200 0.157 0.000 1.031 2052 S HN 0.655 nan 8.310 nan 0.000 0.485 2053 W N 1.227 122.547 121.300 0.032 0.000 2.844 2053 W HA 0.628 5.288 4.660 -0.000 0.000 0.340 2053 W C 0.246 176.773 176.519 0.013 0.000 1.093 2053 W CA -0.844 56.513 57.345 0.019 0.000 1.212 2053 W CB 1.859 31.328 29.460 0.014 0.000 1.422 2053 W HN 0.689 nan 8.180 nan 0.000 0.515 2054 R N 1.688 122.299 120.500 0.185 0.000 2.532 2054 R HA 0.868 5.208 4.340 -0.000 0.000 0.295 2054 R C -0.487 175.907 176.300 0.157 0.000 0.968 2054 R CA -0.274 55.900 56.100 0.122 0.000 0.916 2054 R CB 1.356 31.682 30.300 0.043 0.000 1.124 2054 R HN 0.650 nan 8.270 nan 0.000 0.463 2055 A N 2.471 125.358 122.820 0.111 0.000 2.507 2055 A HA 0.535 4.855 4.320 -0.000 0.000 0.284 2055 A C -1.505 176.109 177.584 0.050 0.000 1.281 2055 A CA -0.633 51.460 52.037 0.094 0.000 0.744 2055 A CB 1.740 20.795 19.000 0.092 0.000 1.332 2055 A HN 0.706 nan 8.150 nan 0.000 0.454 2056 E N -0.629 119.594 120.200 0.038 0.000 2.290 2056 E HA 0.552 4.902 4.350 -0.000 0.000 0.274 2056 E C -2.399 174.209 176.600 0.012 0.000 0.889 2056 E CA -0.517 55.895 56.400 0.021 0.000 0.760 2056 E CB 1.878 31.590 29.700 0.020 0.000 1.206 2056 E HN 0.458 nan 8.360 nan 0.000 0.419 2057 L N 4.376 125.602 121.223 0.004 0.000 2.406 2057 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 2057 L C -1.027 175.841 176.870 -0.004 0.000 0.980 2057 L CA -0.037 54.802 54.840 -0.001 0.000 0.831 2057 L CB 1.504 43.559 42.059 -0.006 0.000 1.253 2057 L HN 0.664 nan 8.230 nan 0.000 0.406 2058 D N 4.246 124.643 120.400 -0.004 0.000 2.792 2058 D HA -0.203 4.437 4.640 -0.000 0.000 0.231 2058 D C 1.165 177.463 176.300 -0.004 0.000 1.160 2058 D CA 1.698 55.695 54.000 -0.005 0.000 0.697 2058 D CB -1.069 39.727 40.800 -0.007 0.000 1.070 2058 D HN 1.200 nan 8.370 nan 0.000 0.426 2059 G N -1.030 107.769 108.800 -0.001 0.000 2.176 2059 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 2059 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 2059 G C 0.215 175.114 174.900 -0.002 0.000 0.979 2059 G CA 0.588 45.688 45.100 -0.001 0.000 0.641 2059 G HN 0.490 nan 8.290 nan 0.000 0.530 2060 K N 0.539 120.937 120.400 -0.003 0.000 2.221 2060 K HA 0.722 5.042 4.320 -0.000 0.000 0.258 2060 K C 0.474 177.072 176.600 -0.004 0.000 0.944 2060 K CA -0.129 56.155 56.287 -0.006 0.000 0.823 2060 K CB 1.974 34.468 32.500 -0.010 0.000 1.113 2060 K HN 0.493 nan 8.250 nan 0.000 0.431 2061 A N 2.151 124.968 122.820 -0.004 0.000 2.477 2061 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 2061 A C 0.071 177.651 177.584 -0.007 0.000 1.078 2061 A CA -0.360 51.677 52.037 -0.001 0.000 0.770 2061 A CB -0.085 18.914 19.000 -0.001 0.000 1.011 2061 A HN 0.543 nan 8.150 nan 0.000 0.494 2062 V N 1.048 120.964 119.914 0.003 0.000 2.823 2062 V HA 0.748 4.868 4.120 -0.000 0.000 0.312 2062 V C -0.550 175.555 176.094 0.018 0.000 1.072 2062 V CA -1.094 61.204 62.300 -0.004 0.000 0.937 2062 V CB 1.743 33.564 31.823 -0.004 0.000 1.013 2062 V HN 0.642 nan 8.190 nan 0.000 0.430 2063 I N 3.131 123.704 120.570 0.005 0.000 2.460 2063 I HA 0.599 4.769 4.170 -0.000 0.000 0.298 2063 I C -0.363 175.788 176.117 0.056 0.000 0.989 2063 I CA -0.692 60.631 61.300 0.039 0.000 1.173 2063 I CB 1.947 39.958 38.000 0.018 0.000 1.338 2063 I HN 0.546 nan 8.210 nan 0.000 0.456 2064 V N 5.070 125.049 119.914 0.109 0.000 2.407 2064 V HA 0.400 4.519 4.120 -0.000 0.000 0.291 2064 V C -0.423 175.762 176.094 0.152 0.000 1.018 2064 V CA -0.482 61.881 62.300 0.106 0.000 0.842 2064 V CB 1.962 33.831 31.823 0.076 0.000 0.996 2064 V HN 0.897 nan 8.190 nan 0.000 0.426 2065 C N 5.089 124.474 119.300 0.141 0.000 2.535 2065 C HA 0.748 5.208 4.460 -0.000 0.000 0.319 2065 C C 0.605 175.701 174.990 0.176 0.000 1.171 2065 C CA -0.327 58.798 59.018 0.178 0.000 1.394 2065 C CB 1.267 29.114 27.740 0.178 0.000 1.990 2065 C HN 1.038 nan 8.230 nan 0.000 0.466 2066 S N 3.200 119.013 115.700 0.187 0.000 2.592 2066 S HA 0.409 4.879 4.470 -0.000 0.000 0.271 2066 S C 0.882 175.624 174.600 0.238 0.000 1.326 2066 S CA 0.389 58.682 58.200 0.155 0.000 1.024 2066 S CB 1.349 64.605 63.200 0.093 0.000 0.921 2066 S HN 1.036 nan 8.310 nan 0.000 0.527 2067 T N -1.586 113.068 114.554 0.167 0.000 2.990 2067 T HA 0.536 4.886 4.350 -0.000 0.000 0.249 2067 T C 1.199 175.952 174.700 0.090 0.000 1.039 2067 T CA 0.366 62.595 62.100 0.216 0.000 1.036 2067 T CB -0.864 68.083 68.868 0.131 0.000 0.994 2067 T HN 1.956 nan 8.240 nan 0.000 0.489 2068 G N 1.514 110.296 108.800 -0.029 0.000 2.760 2068 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.246 2068 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.246 2068 G C -0.637 174.239 174.900 -0.040 0.000 1.359 2068 G CA -0.506 44.534 45.100 -0.101 0.000 0.861 2068 G HN 0.637 nan 8.290 nan 0.000 0.541 2069 I N 2.144 122.683 120.570 -0.051 0.000 2.395 2069 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 2069 I C 1.110 177.220 176.117 -0.011 0.000 1.023 2069 I CA 1.072 62.356 61.300 -0.026 0.000 1.350 2069 I CB 0.765 38.743 38.000 -0.038 0.000 1.409 2069 I HN 2.055 nan 8.210 nan 0.000 0.507 2070 G N 3.884 112.685 108.800 0.003 0.000 2.690 2070 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 2070 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 2070 G C 0.583 175.489 174.900 0.009 0.000 1.277 2070 G CA -0.473 44.630 45.100 0.006 0.000 0.799 2070 G HN 0.963 nan 8.290 nan 0.000 0.613 2071 G N 0.695 109.497 108.800 0.004 0.000 2.476 2071 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.218 2071 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.218 2071 G C 0.187 175.091 174.900 0.006 0.000 1.164 2071 G CA 2.207 47.307 45.100 -0.001 0.000 0.768 2071 G HN 0.716 nan 8.290 nan 0.000 0.560 2072 P HA -0.159 nan 4.420 nan 0.000 0.214 2072 P C 2.491 179.817 177.300 0.043 0.000 1.163 2072 P CA 2.545 65.646 63.100 0.002 0.000 0.889 2072 P CB -0.290 31.407 31.700 -0.004 0.000 0.790 2073 S N -2.134 113.608 115.700 0.070 0.000 2.383 2073 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 2073 S C 1.959 176.698 174.600 0.231 0.000 1.026 2073 S CA 1.825 60.132 58.200 0.178 0.000 0.981 2073 S CB -1.955 61.295 63.200 0.083 0.000 0.818 2073 S HN 0.096 nan 8.310 nan 0.000 0.472 2074 T N 3.095 117.717 114.554 0.113 0.000 2.684 2074 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 2074 T C 2.354 177.049 174.700 -0.009 0.000 1.036 2074 T CA 1.934 64.071 62.100 0.062 0.000 1.148 2074 T CB -0.797 68.074 68.868 0.004 0.000 0.863 2074 T HN 0.793 nan 8.240 nan 0.000 0.436 2075 S N 1.294 116.988 115.700 -0.009 0.000 2.400 2075 S HA -0.066 4.404 4.470 -0.000 0.000 0.232 2075 S C 2.068 176.662 174.600 -0.011 0.000 1.025 2075 S CA 0.910 59.104 58.200 -0.009 0.000 0.993 2075 S CB -0.790 62.493 63.200 0.138 0.000 0.808 2075 S HN 0.514 nan 8.310 nan 0.000 0.478 2076 I N 2.115 122.665 120.570 -0.034 0.000 2.163 2076 I HA -0.092 4.078 4.170 -0.000 0.000 0.240 2076 I C 3.132 179.104 176.117 -0.241 0.000 1.081 2076 I CA 1.090 62.297 61.300 -0.155 0.000 1.353 2076 I CB -0.738 37.084 38.000 -0.298 0.000 1.054 2076 I HN 0.431 nan 8.210 nan 0.000 0.407 2077 A N 0.502 123.172 122.820 -0.251 0.000 1.883 2077 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 2077 A C 2.427 179.971 177.584 -0.067 0.000 1.186 2077 A CA 1.934 53.838 52.037 -0.221 0.000 0.624 2077 A CB -1.028 17.986 19.000 0.024 0.000 0.822 2077 A HN 0.237 nan 8.150 nan 0.000 0.444 2078 V N 0.184 120.031 119.914 -0.111 0.000 2.261 2078 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 2078 V C 2.633 178.652 176.094 -0.126 0.000 1.047 2078 V CA 2.480 64.623 62.300 -0.263 0.000 1.015 2078 V CB -0.829 30.631 31.823 -0.606 0.000 0.642 2078 V HN 0.764 nan 8.190 nan 0.000 0.446 2079 E N 0.990 121.133 120.200 -0.095 0.000 2.049 2079 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 2079 E C 2.070 178.695 176.600 0.041 0.000 1.007 2079 E CA 2.218 58.616 56.400 -0.003 0.000 0.809 2079 E CB -0.345 29.383 29.700 0.046 0.000 0.749 2079 E HN 0.691 nan 8.360 nan 0.000 0.450 2080 E N -0.202 120.010 120.200 0.019 0.000 2.107 2080 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 2080 E C 2.313 178.949 176.600 0.061 0.000 0.982 2080 E CA 0.893 57.312 56.400 0.032 0.000 0.809 2080 E CB -0.135 29.562 29.700 -0.005 0.000 0.756 2080 E HN 0.308 nan 8.360 nan 0.000 0.459 2081 L N 0.661 121.947 121.223 0.104 0.000 2.083 2081 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 2081 L C 2.563 179.541 176.870 0.181 0.000 1.083 2081 L CA 0.949 55.886 54.840 0.161 0.000 0.752 2081 L CB -0.418 41.815 42.059 0.290 0.000 0.899 2081 L HN 0.149 nan 8.230 nan 0.000 0.433 2082 A N -0.631 122.346 122.820 0.261 0.000 1.930 2082 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 2082 A C 2.211 179.860 177.584 0.109 0.000 1.175 2082 A CA 1.302 53.470 52.037 0.217 0.000 0.627 2082 A CB -0.372 18.755 19.000 0.211 0.000 0.815 2082 A HN 0.467 nan 8.150 nan 0.000 0.443 2083 Q N -0.562 119.290 119.800 0.086 0.000 2.124 2083 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 2083 Q C 1.692 177.719 176.000 0.045 0.000 0.977 2083 Q CA 1.281 57.119 55.803 0.058 0.000 0.850 2083 Q CB -0.264 28.506 28.738 0.053 0.000 0.901 2083 Q HN 0.686 nan 8.270 nan 0.000 0.429 2084 L N -1.405 119.845 121.223 0.045 0.000 2.554 2084 L HA 0.121 4.461 4.340 -0.000 0.000 0.226 2084 L C 1.259 178.139 176.870 0.016 0.000 1.137 2084 L CA 0.603 55.459 54.840 0.028 0.000 0.863 2084 L CB 0.252 42.327 42.059 0.026 0.000 0.985 2084 L HN 0.413 nan 8.230 nan 0.000 0.451 2085 G N -0.665 108.147 108.800 0.020 0.000 2.260 2085 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.179 2085 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.179 2085 G C 0.218 175.100 174.900 -0.030 0.000 1.002 2085 G CA -0.721 44.379 45.100 0.001 0.000 0.677 2085 G HN 0.028 nan 8.290 nan 0.000 0.486 2086 I N 1.342 121.877 120.570 -0.057 0.000 2.618 2086 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 2086 I C 1.288 177.300 176.117 -0.175 0.000 1.146 2086 I CA 0.350 61.522 61.300 -0.213 0.000 1.425 2086 I CB 0.922 38.664 38.000 -0.429 0.000 1.383 2086 I HN 0.094 nan 8.210 nan 0.000 0.562 2087 R N 2.910 123.283 120.500 -0.212 0.000 2.469 2087 R HA 0.196 4.536 4.340 -0.000 0.000 0.250 2087 R C -0.195 176.062 176.300 -0.071 0.000 0.909 2087 R CA 0.203 56.269 56.100 -0.057 0.000 1.050 2087 R CB 0.529 30.820 30.300 -0.016 0.000 1.256 2087 R HN 0.536 nan 8.270 nan 0.000 0.550 2088 T N 1.307 115.691 114.554 -0.284 0.000 2.841 2088 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 2088 T C -1.017 173.438 174.700 -0.408 0.000 0.991 2088 T CA -0.291 61.700 62.100 -0.181 0.000 0.966 2088 T CB 1.260 70.070 68.868 -0.098 0.000 0.962 2088 T HN -0.170 nan 8.240 nan 0.000 0.438 2089 F N 2.620 122.568 119.950 -0.004 0.000 2.493 2089 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 2089 F C -0.211 175.587 175.800 -0.004 0.000 1.126 2089 F CA -1.079 56.918 58.000 -0.004 0.000 0.937 2089 F CB 1.374 40.367 39.000 -0.012 0.000 1.146 2089 F HN 0.208 nan 8.300 nan 0.000 0.442 2090 L N 4.191 125.496 121.223 0.136 0.000 2.318 2090 L HA 0.503 4.843 4.340 -0.000 0.000 0.277 2090 L C -0.104 176.816 176.870 0.083 0.000 1.008 2090 L CA -0.710 54.179 54.840 0.083 0.000 0.846 2090 L CB 1.730 43.809 42.059 0.033 0.000 1.220 2090 L HN 0.589 nan 8.230 nan 0.000 0.423 2091 R N 3.756 124.301 120.500 0.074 0.000 2.340 2091 R HA 0.527 4.867 4.340 -0.000 0.000 0.300 2091 R C -0.875 175.447 176.300 0.037 0.000 1.069 2091 R CA -0.192 55.942 56.100 0.057 0.000 0.984 2091 R CB 1.051 31.377 30.300 0.043 0.000 1.003 2091 R HN 0.638 nan 8.270 nan 0.000 0.459 2092 I N 3.750 124.340 120.570 0.033 0.000 2.465 2092 I HA 0.673 4.843 4.170 -0.000 0.000 0.291 2092 I C -0.691 175.437 176.117 0.020 0.000 1.014 2092 I CA -0.330 60.983 61.300 0.022 0.000 1.093 2092 I CB 1.817 39.826 38.000 0.016 0.000 1.267 2092 I HN 0.795 nan 8.210 nan 0.000 0.431 2093 G N 3.685 112.496 108.800 0.017 0.000 2.725 2093 G HA2 0.658 4.618 3.960 -0.000 0.000 0.288 2093 G HA3 0.658 4.618 3.960 -0.000 0.000 0.288 2093 G C -1.235 173.674 174.900 0.015 0.000 1.399 2093 G CA -0.537 44.573 45.100 0.016 0.000 0.859 2093 G HN 0.593 nan 8.290 nan 0.000 0.479 2094 T N -2.433 112.130 114.554 0.015 0.000 2.885 2094 T HA 0.765 5.115 4.350 -0.000 0.000 0.285 2094 T C -0.391 174.321 174.700 0.020 0.000 1.019 2094 T CA -0.750 61.358 62.100 0.014 0.000 1.010 2094 T CB 2.114 70.988 68.868 0.009 0.000 1.022 2094 T HN 0.790 nan 8.240 nan 0.000 0.466 2095 T N 0.071 114.635 114.554 0.016 0.000 2.868 2095 T HA 0.683 5.033 4.350 -0.000 0.000 0.306 2095 T C 0.469 175.175 174.700 0.011 0.000 1.224 2095 T CA -0.097 62.014 62.100 0.018 0.000 1.012 2095 T CB 1.272 70.147 68.868 0.011 0.000 1.221 2095 T HN 1.057 nan 8.240 nan 0.000 0.499 2096 G N 0.818 109.625 108.800 0.012 0.000 2.508 2096 G HA2 0.711 4.671 3.960 -0.000 0.000 0.278 2096 G HA3 0.711 4.671 3.960 -0.000 0.000 0.278 2096 G C -0.462 174.425 174.900 -0.022 0.000 1.389 2096 G CA -0.053 45.047 45.100 0.000 0.000 1.050 2096 G HN 1.118 nan 8.290 nan 0.000 0.522 2097 A N -1.440 121.357 122.820 -0.038 0.000 2.572 2097 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 2097 A C 0.116 177.654 177.584 -0.076 0.000 1.072 2097 A CA -0.290 51.696 52.037 -0.085 0.000 0.691 2097 A CB 1.211 20.134 19.000 -0.129 0.000 1.291 2097 A HN 1.268 nan 8.150 nan 0.000 0.404 2098 I N -2.493 118.008 120.570 -0.114 0.000 4.154 2098 I HA 0.311 4.481 4.170 -0.000 0.000 0.334 2098 I C -0.434 175.630 176.117 -0.088 0.000 1.371 2098 I CA -0.111 61.142 61.300 -0.078 0.000 1.110 2098 I CB 0.456 38.399 38.000 -0.095 0.000 1.085 2098 I HN 0.332 nan 8.210 nan 0.000 0.398 2099 Q N 2.143 121.841 119.800 -0.170 0.000 2.307 2099 Q HA 0.383 4.723 4.340 -0.000 0.000 0.262 2099 Q C -2.017 173.828 176.000 -0.259 0.000 0.961 2099 Q CA -1.914 53.759 55.803 -0.217 0.000 0.882 2099 Q CB 1.986 30.477 28.738 -0.412 0.000 1.264 2099 Q HN 0.019 nan 8.270 nan 0.000 0.446 2100 P HA -0.158 nan 4.420 nan 0.000 0.220 2100 P C 0.942 178.206 177.300 -0.061 0.000 1.148 2100 P CA 1.289 64.354 63.100 -0.058 0.000 0.803 2100 P CB 0.082 31.790 31.700 0.014 0.000 0.782 2101 H N -1.290 117.746 119.070 -0.056 0.000 2.547 2101 H HA 0.103 4.659 4.556 0.000 0.000 0.272 2101 H C 0.473 175.748 175.328 -0.089 0.000 0.989 2101 H CA 0.144 56.162 56.048 -0.050 0.000 1.214 2101 H CB -0.643 29.096 29.762 -0.038 0.000 1.389 2101 H HN 0.143 nan 8.280 nan 0.000 0.577 2102 I N 3.380 123.610 120.570 -0.567 0.000 2.325 2102 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 2102 I C -0.252 175.769 176.117 -0.161 0.000 1.019 2102 I CA -0.423 60.607 61.300 -0.450 0.000 1.302 2102 I CB 0.819 38.442 38.000 -0.627 0.000 1.401 2102 I HN 0.121 nan 8.210 nan 0.000 0.485 2103 N N 5.120 123.804 118.700 -0.026 0.000 2.443 2103 N HA 0.365 5.105 4.740 -0.000 0.000 0.293 2103 N C -0.551 174.959 175.510 -0.000 0.000 1.159 2103 N CA -0.665 52.382 53.050 -0.006 0.000 0.904 2103 N CB 2.031 40.532 38.487 0.023 0.000 1.214 2103 N HN 0.137 nan 8.380 nan 0.000 0.513 2104 V N 0.776 120.683 119.914 -0.011 0.000 2.617 2104 V HA 0.217 4.337 4.120 -0.000 0.000 0.304 2104 V C 1.555 177.634 176.094 -0.024 0.000 1.040 2104 V CA 1.495 63.784 62.300 -0.017 0.000 1.149 2104 V CB -0.022 31.789 31.823 -0.020 0.000 0.914 2104 V HN 1.088 nan 8.190 nan 0.000 0.487 2105 G N 3.639 112.415 108.800 -0.040 0.000 2.284 2105 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 2105 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 2105 G C -0.014 174.865 174.900 -0.035 0.000 1.009 2105 G CA -0.020 45.033 45.100 -0.078 0.000 0.625 2105 G HN 0.658 nan 8.290 nan 0.000 0.501 2106 D N 0.377 120.792 120.400 0.024 0.000 2.368 2106 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 2106 D C 0.370 176.712 176.300 0.070 0.000 1.169 2106 D CA 0.224 54.269 54.000 0.075 0.000 0.906 2106 D CB 1.719 42.642 40.800 0.205 0.000 1.187 2106 D HN 0.241 nan 8.370 nan 0.000 0.435 2107 V N 1.891 121.847 119.914 0.069 0.000 2.495 2107 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 2107 V C -0.129 176.010 176.094 0.075 0.000 1.031 2107 V CA -0.744 61.592 62.300 0.059 0.000 0.871 2107 V CB 1.554 33.404 31.823 0.045 0.000 0.988 2107 V HN 0.274 nan 8.190 nan 0.000 0.432 2108 L N 5.426 126.690 121.223 0.067 0.000 2.287 2108 L HA 0.629 4.969 4.340 -0.000 0.000 0.287 2108 L C -0.679 176.214 176.870 0.038 0.000 1.022 2108 L CA -0.780 54.102 54.840 0.070 0.000 0.814 2108 L CB 1.779 43.868 42.059 0.050 0.000 1.217 2108 L HN 0.315 nan 8.230 nan 0.000 0.420 2109 V N 1.846 121.781 119.914 0.035 0.000 2.370 2109 V HA 0.305 4.425 4.120 -0.000 0.000 0.283 2109 V C 0.302 176.406 176.094 0.017 0.000 1.023 2109 V CA -0.428 61.882 62.300 0.016 0.000 0.857 2109 V CB 1.609 33.433 31.823 0.001 0.000 0.985 2109 V HN 0.728 nan 8.190 nan 0.000 0.443 2110 T N 3.376 117.935 114.554 0.008 0.000 2.743 2110 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 2110 T C 1.332 176.036 174.700 0.006 0.000 0.945 2110 T CA 0.172 62.274 62.100 0.003 0.000 1.030 2110 T CB 1.222 70.087 68.868 -0.006 0.000 0.912 2110 T HN 0.966 nan 8.240 nan 0.000 0.483 2111 T N 0.795 115.355 114.554 0.010 0.000 2.937 2111 T HA 0.462 4.812 4.350 -0.000 0.000 0.260 2111 T C 0.752 175.460 174.700 0.014 0.000 1.051 2111 T CA 0.313 62.425 62.100 0.020 0.000 1.141 2111 T CB 0.151 69.036 68.868 0.028 0.000 0.879 2111 T HN 0.754 nan 8.240 nan 0.000 0.459 2112 A N -0.095 122.724 122.820 -0.003 0.000 2.601 2112 A HA 0.684 5.004 4.320 -0.000 0.000 0.291 2112 A C -1.050 176.514 177.584 -0.035 0.000 1.075 2112 A CA -0.835 51.194 52.037 -0.012 0.000 0.671 2112 A CB 1.292 20.283 19.000 -0.015 0.000 1.277 2112 A HN 0.207 nan 8.150 nan 0.000 0.417 2113 S N -0.342 115.334 115.700 -0.040 0.000 2.536 2113 S HA 0.585 5.055 4.470 -0.000 0.000 0.298 2113 S C -0.399 174.142 174.600 -0.098 0.000 1.083 2113 S CA -0.534 57.623 58.200 -0.073 0.000 0.995 2113 S CB 1.695 64.863 63.200 -0.053 0.000 1.058 2113 S HN 0.894 nan 8.310 nan 0.000 0.488 2114 V N 3.359 123.161 119.914 -0.188 0.000 2.479 2114 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 2114 V C 0.614 176.619 176.094 -0.147 0.000 1.031 2114 V CA 0.118 62.266 62.300 -0.253 0.000 1.038 2114 V CB -0.172 31.286 31.823 -0.608 0.000 0.981 2114 V HN 0.690 nan 8.190 nan 0.000 0.478 2115 R N 5.392 125.857 120.500 -0.058 0.000 2.891 2115 R HA 0.309 4.649 4.340 -0.000 0.000 0.248 2115 R C 0.044 176.379 176.300 0.057 0.000 1.439 2115 R CA -0.116 55.992 56.100 0.014 0.000 1.288 2115 R CB -0.007 30.326 30.300 0.054 0.000 1.212 2115 R HN 0.669 nan 8.270 nan 0.000 0.605 2116 L N 2.057 123.319 121.223 0.065 0.000 2.851 2116 L HA 0.129 4.469 4.340 -0.000 0.000 0.237 2116 L C 0.306 177.264 176.870 0.146 0.000 1.257 2116 L CA -0.266 54.681 54.840 0.178 0.000 1.061 2116 L CB -0.702 41.511 42.059 0.257 0.000 1.372 2116 L HN 0.506 nan 8.230 nan 0.000 0.493 2117 D N -1.325 119.136 120.400 0.101 0.000 2.621 2117 D HA 0.337 4.977 4.640 -0.000 0.000 0.255 2117 D C 0.745 177.098 176.300 0.089 0.000 1.122 2117 D CA -0.303 53.743 54.000 0.077 0.000 1.096 2117 D CB 1.781 42.609 40.800 0.046 0.000 1.282 2117 D HN -0.076 nan 8.370 nan 0.000 0.619 2118 G N -1.280 107.555 108.800 0.059 0.000 2.747 2118 G HA2 0.250 4.210 3.960 -0.000 0.000 0.202 2118 G HA3 0.250 4.210 3.960 -0.000 0.000 0.202 2118 G C 1.287 176.194 174.900 0.012 0.000 1.090 2118 G CA 0.600 45.741 45.100 0.068 0.000 0.779 2118 G HN 0.612 nan 8.290 nan 0.000 0.535 2119 A N 1.826 124.597 122.820 -0.082 0.000 1.972 2119 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 2119 A C 2.671 180.340 177.584 0.142 0.000 1.169 2119 A CA 2.452 54.392 52.037 -0.162 0.000 0.635 2119 A CB -0.698 18.265 19.000 -0.061 0.000 0.810 2119 A HN 0.760 nan 8.150 nan 0.000 0.446 2120 S N 0.233 116.031 115.700 0.165 0.000 2.400 2120 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 2120 S C 1.714 176.473 174.600 0.264 0.000 1.025 2120 S CA 1.537 59.874 58.200 0.228 0.000 0.993 2120 S CB -0.760 62.518 63.200 0.130 0.000 0.808 2120 S HN 0.450 nan 8.310 nan 0.000 0.478 2121 L N 0.788 122.149 121.223 0.230 0.000 2.456 2121 L HA 0.007 4.347 4.340 -0.000 0.000 0.224 2121 L C 2.269 179.242 176.870 0.172 0.000 1.148 2121 L CA 1.007 55.966 54.840 0.199 0.000 0.825 2121 L CB -0.630 41.541 42.059 0.186 0.000 0.937 2121 L HN 0.509 nan 8.230 nan 0.000 0.450 2122 H N -1.958 117.073 119.070 -0.065 0.000 2.547 2122 H HA 0.034 4.590 4.556 -0.000 0.000 0.266 2122 H C 1.204 176.177 175.328 -0.591 0.000 0.988 2122 H CA 0.522 56.377 56.048 -0.321 0.000 1.147 2122 H CB 0.449 29.963 29.762 -0.414 0.000 1.365 2122 H HN 0.352 nan 8.280 nan 0.000 0.589 2123 F N -0.270 119.703 119.950 0.038 0.000 2.699 2123 F HA 0.430 4.957 4.527 -0.000 0.000 0.295 2123 F C 0.844 176.558 175.800 -0.144 0.000 1.052 2123 F CA -0.049 57.914 58.000 -0.060 0.000 1.239 2123 F CB 1.012 39.962 39.000 -0.083 0.000 1.018 2123 F HN -0.046 nan 8.300 nan 0.000 0.627 2124 A N 0.523 123.372 122.820 0.049 0.000 2.574 2124 A HA 0.647 4.967 4.320 -0.000 0.000 0.297 2124 A C -2.798 174.812 177.584 0.044 0.000 1.062 2124 A CA -1.480 50.512 52.037 -0.075 0.000 0.686 2124 A CB 0.741 19.525 19.000 -0.359 0.000 1.285 2124 A HN -0.174 nan 8.150 nan 0.000 0.403 2125 P HA 0.117 nan 4.420 nan 0.000 0.272 2125 P C 0.833 178.213 177.300 0.135 0.000 1.230 2125 P CA -0.246 62.905 63.100 0.085 0.000 0.788 2125 P CB 0.463 32.208 31.700 0.075 0.000 0.949 2126 M N 1.440 121.106 119.600 0.110 0.000 2.260 2126 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 2126 M C 1.464 177.838 176.300 0.124 0.000 1.066 2126 M CA 1.917 57.285 55.300 0.115 0.000 1.082 2126 M CB -1.270 31.382 32.600 0.088 0.000 1.388 2126 M HN 0.294 nan 8.290 nan 0.000 0.419 2127 E N -0.740 119.532 120.200 0.120 0.000 2.160 2127 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 2127 E C 0.284 176.955 176.600 0.118 0.000 0.991 2127 E CA 0.713 57.174 56.400 0.101 0.000 0.810 2127 E CB -0.477 29.277 29.700 0.090 0.000 0.742 2127 E HN 0.501 nan 8.360 nan 0.000 0.466 2128 F N 2.306 122.276 119.950 0.033 0.000 2.495 2128 F HA 0.145 4.672 4.527 0.000 0.000 0.365 2128 F C -1.964 173.852 175.800 0.027 0.000 1.090 2128 F CA -2.767 55.252 58.000 0.032 0.000 1.235 2128 F CB 0.566 39.591 39.000 0.041 0.000 1.119 2128 F HN -0.118 nan 8.300 nan 0.000 0.562 2129 P HA 0.136 nan 4.420 nan 0.000 0.281 2129 P C -1.139 176.179 177.300 0.030 0.000 1.252 2129 P CA -0.364 62.651 63.100 -0.143 0.000 0.778 2129 P CB 1.177 32.725 31.700 -0.253 0.000 0.895 2130 A N 4.130 126.996 122.820 0.077 0.000 3.048 2130 A HA 0.212 4.532 4.320 -0.000 0.000 0.264 2130 A C 0.364 177.972 177.584 0.041 0.000 1.796 2130 A CA -0.239 51.852 52.037 0.089 0.000 1.445 2130 A CB -1.059 17.971 19.000 0.051 0.000 1.074 2130 A HN 0.475 nan 8.150 nan 0.000 0.621 2131 V N 1.631 121.571 119.914 0.042 0.000 2.481 2131 V HA 0.663 4.783 4.120 -0.000 0.000 0.286 2131 V C 0.683 176.805 176.094 0.047 0.000 1.042 2131 V CA -0.217 62.096 62.300 0.021 0.000 0.928 2131 V CB 1.316 33.128 31.823 -0.019 0.000 0.986 2131 V HN 0.874 nan 8.190 nan 0.000 0.462 2132 A N 4.349 127.194 122.820 0.042 0.000 2.386 2132 A HA 0.360 4.680 4.320 -0.000 0.000 0.248 2132 A C 0.096 177.725 177.584 0.075 0.000 1.082 2132 A CA -0.185 51.882 52.037 0.050 0.000 0.789 2132 A CB 0.117 19.138 19.000 0.034 0.000 1.025 2132 A HN 1.028 nan 8.150 nan 0.000 0.490 2133 D N 0.222 120.669 120.400 0.079 0.000 2.424 2133 D HA 0.094 4.734 4.640 -0.000 0.000 0.244 2133 D C 0.681 177.051 176.300 0.116 0.000 1.134 2133 D CA 0.042 54.105 54.000 0.104 0.000 0.881 2133 D CB 0.154 41.008 40.800 0.089 0.000 1.191 2133 D HN 0.389 nan 8.370 nan 0.000 0.445 2134 F N 4.068 124.028 119.950 0.017 0.000 2.134 2134 F HA -0.097 4.430 4.527 0.000 0.000 0.299 2134 F C 1.998 177.805 175.800 0.011 0.000 1.097 2134 F CA 1.732 59.739 58.000 0.011 0.000 1.264 2134 F CB -0.394 38.610 39.000 0.007 0.000 1.001 2134 F HN 0.485 nan 8.300 nan 0.000 0.479 2135 A N -0.377 122.424 122.820 -0.032 0.000 1.877 2135 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 2135 A C 2.375 179.871 177.584 -0.147 0.000 1.186 2135 A CA 1.817 53.781 52.037 -0.121 0.000 0.620 2135 A CB -1.660 17.350 19.000 0.017 0.000 0.822 2135 A HN 0.569 nan 8.150 nan 0.000 0.443 2136 C N -1.013 118.245 119.300 -0.071 0.000 2.432 2136 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 2136 C C 3.044 177.980 174.990 -0.091 0.000 1.249 2136 C CA 1.539 60.524 59.018 -0.055 0.000 1.725 2136 C CB -1.614 26.124 27.740 -0.003 0.000 2.028 2136 C HN 0.650 nan 8.230 nan 0.000 0.477 2137 T N 0.642 115.127 114.554 -0.115 0.000 2.708 2137 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 2137 T C 1.806 176.388 174.700 -0.197 0.000 1.037 2137 T CA 2.170 64.195 62.100 -0.124 0.000 1.146 2137 T CB -0.594 68.222 68.868 -0.088 0.000 0.865 2137 T HN 0.598 nan 8.240 nan 0.000 0.435 2138 T N 2.173 116.506 114.554 -0.368 0.000 2.635 2138 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 2138 T C 2.401 176.980 174.700 -0.201 0.000 1.040 2138 T CA 1.392 63.267 62.100 -0.374 0.000 1.156 2138 T CB -0.684 67.822 68.868 -0.604 0.000 0.863 2138 T HN 0.449 nan 8.240 nan 0.000 0.430 2139 A N 0.906 123.627 122.820 -0.166 0.000 1.940 2139 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 2139 A C 2.325 179.863 177.584 -0.077 0.000 1.176 2139 A CA 1.315 53.292 52.037 -0.100 0.000 0.631 2139 A CB -0.834 18.120 19.000 -0.077 0.000 0.814 2139 A HN 0.489 nan 8.150 nan 0.000 0.446 2140 L N -0.853 120.325 121.223 -0.075 0.000 2.072 2140 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 2140 L C 2.531 179.371 176.870 -0.050 0.000 1.079 2140 L CA 0.919 55.728 54.840 -0.051 0.000 0.752 2140 L CB -0.496 41.539 42.059 -0.039 0.000 0.906 2140 L HN 0.239 nan 8.230 nan 0.000 0.436 2141 V N -0.170 119.705 119.914 -0.064 0.000 2.295 2141 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 2141 V C 2.348 178.410 176.094 -0.053 0.000 1.049 2141 V CA 1.829 64.096 62.300 -0.055 0.000 1.024 2141 V CB -0.450 31.335 31.823 -0.063 0.000 0.648 2141 V HN 0.438 nan 8.190 nan 0.000 0.447 2142 E N 0.083 120.245 120.200 -0.062 0.000 2.110 2142 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 2142 E C 2.298 178.871 176.600 -0.045 0.000 0.988 2142 E CA 1.210 57.579 56.400 -0.052 0.000 0.804 2142 E CB -0.311 29.355 29.700 -0.057 0.000 0.745 2142 E HN 0.602 nan 8.360 nan 0.000 0.458 2143 A N 1.271 124.063 122.820 -0.046 0.000 1.930 2143 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 2143 A C 2.345 179.904 177.584 -0.042 0.000 1.175 2143 A CA 1.545 53.557 52.037 -0.042 0.000 0.627 2143 A CB -0.494 18.482 19.000 -0.040 0.000 0.815 2143 A HN 0.293 nan 8.150 nan 0.000 0.443 2144 A N -0.655 122.142 122.820 -0.038 0.000 1.969 2144 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 2144 A C 2.051 179.613 177.584 -0.037 0.000 1.169 2144 A CA 2.044 54.061 52.037 -0.033 0.000 0.635 2144 A CB -0.288 18.696 19.000 -0.027 0.000 0.810 2144 A HN 0.363 nan 8.150 nan 0.000 0.445 2145 K N 0.538 120.915 120.400 -0.038 0.000 2.062 2145 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 2145 K C 2.418 178.997 176.600 -0.035 0.000 1.051 2145 K CA 1.477 57.743 56.287 -0.035 0.000 0.941 2145 K CB -0.408 32.072 32.500 -0.032 0.000 0.719 2145 K HN 0.613 nan 8.250 nan 0.000 0.440 2146 S N 0.834 116.511 115.700 -0.038 0.000 2.383 2146 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 2146 S C 1.801 176.373 174.600 -0.047 0.000 1.030 2146 S CA 1.391 59.568 58.200 -0.039 0.000 1.002 2146 S CB -0.654 62.523 63.200 -0.038 0.000 0.829 2146 S HN 0.455 nan 8.310 nan 0.000 0.467 2147 I N -2.430 118.104 120.570 -0.060 0.000 3.875 2147 I HA 0.554 4.724 4.170 -0.000 0.000 0.329 2147 I C 1.245 177.315 176.117 -0.078 0.000 1.295 2147 I CA 0.092 61.341 61.300 -0.085 0.000 1.129 2147 I CB -0.551 37.372 38.000 -0.128 0.000 1.008 2147 I HN 0.363 nan 8.210 nan 0.000 0.413 2148 G N 1.812 110.584 108.800 -0.047 0.000 2.221 2148 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.265 2148 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.265 2148 G C 0.359 175.255 174.900 -0.007 0.000 1.041 2148 G CA 0.116 45.200 45.100 -0.027 0.000 0.807 2148 G HN 0.961 nan 8.290 nan 0.000 0.502 2149 A N -0.191 122.626 122.820 -0.004 0.000 2.371 2149 A HA 0.684 5.004 4.320 -0.000 0.000 0.257 2149 A C 0.878 178.460 177.584 -0.003 0.000 1.089 2149 A CA 0.790 52.852 52.037 0.042 0.000 0.794 2149 A CB 0.446 19.481 19.000 0.058 0.000 1.029 2149 A HN 0.814 nan 8.150 nan 0.000 0.488 2150 T N 3.018 117.569 114.554 -0.005 0.000 2.738 2150 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 2150 T C 0.099 174.695 174.700 -0.173 0.000 0.913 2150 T CA 0.484 62.534 62.100 -0.083 0.000 1.103 2150 T CB -0.175 68.662 68.868 -0.052 0.000 0.880 2150 T HN 0.627 nan 8.240 nan 0.000 0.526 2151 T N 4.683 119.089 114.554 -0.246 0.000 2.823 2151 T HA 0.372 4.722 4.350 -0.000 0.000 0.279 2151 T C -0.435 174.029 174.700 -0.393 0.000 0.998 2151 T CA -0.790 61.178 62.100 -0.220 0.000 0.994 2151 T CB 0.785 69.595 68.868 -0.096 0.000 0.960 2151 T HN 0.513 nan 8.240 nan 0.000 0.448 2152 H N 1.305 120.393 119.070 0.029 0.000 2.505 2152 H HA 0.531 5.087 4.556 -0.000 0.000 0.338 2152 H C -0.899 174.443 175.328 0.025 0.000 1.057 2152 H CA -0.526 55.547 56.048 0.041 0.000 1.202 2152 H CB 1.691 31.486 29.762 0.056 0.000 1.466 2152 H HN 0.272 nan 8.280 nan 0.000 0.499 2153 V N 2.594 122.583 119.914 0.126 0.000 2.409 2153 V HA 0.705 4.825 4.120 -0.000 0.000 0.291 2153 V C 0.574 176.709 176.094 0.070 0.000 1.020 2153 V CA -0.212 62.130 62.300 0.070 0.000 0.848 2153 V CB 1.327 33.173 31.823 0.038 0.000 0.990 2153 V HN 1.098 nan 8.190 nan 0.000 0.430 2154 G N 3.324 112.153 108.800 0.048 0.000 2.399 2154 G HA2 0.377 4.337 3.960 -0.000 0.000 0.256 2154 G HA3 0.377 4.337 3.960 -0.000 0.000 0.256 2154 G C -1.469 173.434 174.900 0.005 0.000 1.236 2154 G CA -0.402 44.718 45.100 0.032 0.000 0.914 2154 G HN 0.497 nan 8.290 nan 0.000 0.482 2155 V N 0.926 120.833 119.914 -0.012 0.000 2.509 2155 V HA 0.647 4.767 4.120 -0.000 0.000 0.284 2155 V C 0.222 176.265 176.094 -0.086 0.000 1.047 2155 V CA -0.107 62.164 62.300 -0.047 0.000 0.952 2155 V CB 1.335 33.127 31.823 -0.053 0.000 0.988 2155 V HN 0.761 nan 8.190 nan 0.000 0.469 2156 T N 3.728 118.218 114.554 -0.107 0.000 2.829 2156 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 2156 T C -0.047 174.528 174.700 -0.209 0.000 0.999 2156 T CA -0.290 61.726 62.100 -0.140 0.000 0.983 2156 T CB 1.626 70.444 68.868 -0.082 0.000 0.968 2156 T HN 0.901 nan 8.240 nan 0.000 0.446 2157 A N 2.300 124.940 122.820 -0.300 0.000 2.276 2157 A HA 0.623 4.943 4.320 -0.000 0.000 0.300 2157 A C 0.355 177.880 177.584 -0.097 0.000 1.235 2157 A CA -0.458 51.367 52.037 -0.353 0.000 0.867 2157 A CB 0.404 19.015 19.000 -0.650 0.000 1.137 2157 A HN 0.635 nan 8.150 nan 0.000 0.527 2158 S N 2.009 117.663 115.700 -0.077 0.000 2.498 2158 S HA 0.534 5.004 4.470 -0.000 0.000 0.324 2158 S C -0.186 174.423 174.600 0.016 0.000 1.071 2158 S CA -0.338 57.856 58.200 -0.010 0.000 1.113 2158 S CB 0.454 63.640 63.200 -0.023 0.000 0.976 2158 S HN 0.959 nan 8.310 nan 0.000 0.462 2159 S N 3.308 119.018 115.700 0.017 0.000 2.472 2159 S HA 0.359 4.829 4.470 -0.000 0.000 0.303 2159 S C 0.401 174.983 174.600 -0.032 0.000 1.099 2159 S CA -0.629 57.557 58.200 -0.022 0.000 1.077 2159 S CB 1.205 64.322 63.200 -0.139 0.000 1.031 2159 S HN 0.722 nan 8.310 nan 0.000 0.487 2160 D N 2.108 122.498 120.400 -0.016 0.000 2.371 2160 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 2160 D C 0.792 177.078 176.300 -0.022 0.000 0.986 2160 D CA 0.911 54.909 54.000 -0.004 0.000 0.899 2160 D CB 0.161 40.977 40.800 0.027 0.000 0.902 2160 D HN 0.713 nan 8.370 nan 0.000 0.530 2161 T N -3.947 110.557 114.554 -0.083 0.000 2.907 2161 T HA 0.292 4.642 4.350 -0.000 0.000 0.292 2161 T C 0.550 175.184 174.700 -0.110 0.000 1.043 2161 T CA -0.899 61.163 62.100 -0.063 0.000 1.003 2161 T CB 1.290 70.110 68.868 -0.079 0.000 1.084 2161 T HN -0.113 nan 8.240 nan 0.000 0.483 2162 F N 0.238 120.060 119.950 -0.214 0.000 2.335 2162 F HA 0.174 4.701 4.527 0.000 0.000 0.296 2162 F C 1.020 176.501 175.800 -0.532 0.000 1.091 2162 F CA 0.796 58.557 58.000 -0.397 0.000 1.399 2162 F CB -0.038 38.672 39.000 -0.484 0.000 1.067 2162 F HN 0.693 nan 8.300 nan 0.000 0.520 2163 Y N 0.515 120.764 120.300 -0.085 0.000 2.344 2163 Y HA 0.141 4.692 4.550 0.000 0.000 0.261 2163 Y C -0.499 175.220 175.900 -0.303 0.000 1.080 2163 Y CA 0.399 58.405 58.100 -0.157 0.000 1.151 2163 Y CB -1.855 36.599 38.460 -0.009 0.000 1.059 2163 Y HN -0.218 nan 8.280 nan 0.000 0.490 2164 P HA -0.066 nan 4.420 nan 0.000 0.219 2164 P C 1.390 178.384 177.300 -0.510 0.000 1.150 2164 P CA 2.076 65.029 63.100 -0.245 0.000 0.814 2164 P CB -0.144 31.479 31.700 -0.129 0.000 0.787 2165 G N -0.095 108.268 108.800 -0.728 0.000 2.598 2165 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 2165 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 2165 G C 1.346 175.745 174.900 -0.833 0.000 1.131 2165 G CA 0.184 44.500 45.100 -1.307 0.000 0.785 2165 G HN 0.355 nan 8.290 nan 0.000 0.539 2166 Q N -0.499 118.829 119.800 -0.786 0.000 2.188 2166 Q HA 0.192 4.532 4.340 -0.000 0.000 0.212 2166 Q C 0.055 175.716 176.000 -0.566 0.000 0.846 2166 Q CA -0.275 54.840 55.803 -1.147 0.000 0.989 2166 Q CB 0.458 28.425 28.738 -1.285 0.000 1.114 2166 Q HN 0.580 nan 8.270 nan 0.000 0.488 2167 E N 1.662 121.644 120.200 -0.363 0.000 2.269 2167 E HA -0.235 4.115 4.350 -0.000 0.000 0.223 2167 E C -0.922 175.497 176.600 -0.301 0.000 1.244 2167 E CA 0.122 56.361 56.400 -0.268 0.000 0.713 2167 E CB -0.345 29.342 29.700 -0.021 0.000 1.178 2167 E HN 0.335 nan 8.360 nan 0.000 0.370 2168 R N 0.116 120.434 120.500 -0.304 0.000 2.308 2168 R HA 0.173 4.513 4.340 -0.000 0.000 0.305 2168 R C 0.292 176.474 176.300 -0.196 0.000 1.053 2168 R CA -0.094 55.923 56.100 -0.138 0.000 0.957 2168 R CB 0.448 30.733 30.300 -0.025 0.000 1.022 2168 R HN 0.220 nan 8.270 nan 0.000 0.461 2169 Y N 0.173 120.505 120.300 0.053 0.000 2.449 2169 Y HA -0.007 4.543 4.550 -0.000 0.000 0.254 2169 Y C 0.684 176.609 175.900 0.042 0.000 1.140 2169 Y CA -0.270 57.855 58.100 0.041 0.000 1.272 2169 Y CB 0.485 38.960 38.460 0.025 0.000 1.114 2169 Y HN 0.543 nan 8.280 nan 0.000 0.525 2170 D N 1.359 121.871 120.400 0.187 0.000 2.767 2170 D HA 0.039 4.679 4.640 -0.000 0.000 0.231 2170 D C 0.184 176.538 176.300 0.091 0.000 1.105 2170 D CA 0.250 54.332 54.000 0.138 0.000 1.024 2170 D CB -0.428 40.460 40.800 0.147 0.000 1.123 2170 D HN 0.230 nan 8.370 nan 0.000 0.470 2171 T N -3.777 110.801 114.554 0.040 0.000 2.831 2171 T HA 0.217 4.567 4.350 -0.000 0.000 0.287 2171 T C 0.845 175.546 174.700 0.002 0.000 1.070 2171 T CA -0.977 61.095 62.100 -0.048 0.000 1.010 2171 T CB 1.099 69.917 68.868 -0.083 0.000 1.264 2171 T HN 0.097 nan 8.240 nan 0.000 0.532 2172 Y N 1.444 121.674 120.300 -0.118 0.000 2.114 2172 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 2172 Y C 2.737 178.615 175.900 -0.036 0.000 1.165 2172 Y CA 2.681 60.737 58.100 -0.072 0.000 1.148 2172 Y CB -0.233 38.176 38.460 -0.085 0.000 0.972 2172 Y HN 0.754 nan 8.280 nan 0.000 0.504 2173 S N -1.152 114.470 115.700 -0.130 0.000 2.458 2173 S HA 0.154 4.624 4.470 -0.000 0.000 0.223 2173 S C 1.844 176.389 174.600 -0.091 0.000 1.019 2173 S CA 0.550 58.640 58.200 -0.182 0.000 0.937 2173 S CB -0.346 62.837 63.200 -0.028 0.000 0.788 2173 S HN 0.943 nan 8.310 nan 0.000 0.511 2174 G N 1.717 110.507 108.800 -0.017 0.000 2.166 2174 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 2174 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 2174 G C 0.051 175.051 174.900 0.167 0.000 0.986 2174 G CA 0.574 45.720 45.100 0.076 0.000 0.683 2174 G HN 0.873 nan 8.290 nan 0.000 0.527 2175 R N -0.525 120.032 120.500 0.096 0.000 2.532 2175 R HA 0.672 5.012 4.340 -0.000 0.000 0.295 2175 R C -0.949 175.378 176.300 0.045 0.000 0.968 2175 R CA -0.647 55.520 56.100 0.112 0.000 0.916 2175 R CB 1.734 32.070 30.300 0.060 0.000 1.124 2175 R HN 0.114 nan 8.270 nan 0.000 0.463 2176 V N 4.860 124.814 119.914 0.067 0.000 2.531 2176 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 2176 V C 0.045 176.194 176.094 0.092 0.000 1.034 2176 V CA -0.899 61.390 62.300 -0.019 0.000 0.865 2176 V CB 1.685 33.354 31.823 -0.257 0.000 0.995 2176 V HN 0.691 nan 8.190 nan 0.000 0.424 2177 V N 6.095 126.078 119.914 0.115 0.000 2.928 2177 V HA 0.018 4.138 4.120 -0.000 0.000 0.307 2177 V C 1.895 178.054 176.094 0.108 0.000 1.105 2177 V CA 0.839 63.212 62.300 0.121 0.000 1.223 2177 V CB 0.824 32.737 31.823 0.151 0.000 0.930 2177 V HN 0.984 nan 8.190 nan 0.000 0.499 2178 R N 3.779 124.315 120.500 0.059 0.000 2.134 2178 R HA -0.251 4.089 4.340 -0.000 0.000 0.248 2178 R C 2.300 178.584 176.300 -0.027 0.000 1.143 2178 R CA 2.660 58.774 56.100 0.023 0.000 0.957 2178 R CB -0.399 29.905 30.300 0.006 0.000 0.867 2178 R HN 0.848 nan 8.270 nan 0.000 0.441 2179 R N -0.680 119.767 120.500 -0.088 0.000 2.119 2179 R HA -0.192 4.148 4.340 -0.000 0.000 0.246 2179 R C 1.562 177.614 176.300 -0.413 0.000 1.146 2179 R CA 2.271 58.197 56.100 -0.290 0.000 0.962 2179 R CB -0.276 29.769 30.300 -0.426 0.000 0.863 2179 R HN 0.339 nan 8.270 nan 0.000 0.442 2180 F N 0.240 120.204 119.950 0.023 0.000 2.721 2180 F HA 0.252 4.779 4.527 0.000 0.000 0.301 2180 F C 0.362 176.160 175.800 -0.003 0.000 1.096 2180 F CA -0.373 57.637 58.000 0.016 0.000 1.308 2180 F CB 0.423 39.433 39.000 0.018 0.000 1.086 2180 F HN -0.266 nan 8.300 nan 0.000 0.587 2181 K N 0.896 121.379 120.400 0.138 0.000 2.436 2181 K HA 0.210 4.530 4.320 -0.000 0.000 0.282 2181 K C 1.177 177.820 176.600 0.072 0.000 1.044 2181 K CA 0.851 57.222 56.287 0.140 0.000 1.028 2181 K CB 0.077 32.645 32.500 0.112 0.000 0.919 2181 K HN 0.365 nan 8.250 nan 0.000 0.474 2182 G N 1.941 110.799 108.800 0.097 0.000 2.168 2182 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 2182 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 2182 G C 0.951 175.807 174.900 -0.072 0.000 0.977 2182 G CA 0.820 45.931 45.100 0.019 0.000 0.659 2182 G HN 0.688 nan 8.290 nan 0.000 0.533 2183 S N -0.752 114.907 115.700 -0.067 0.000 2.406 2183 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 2183 S C 2.267 176.643 174.600 -0.374 0.000 1.020 2183 S CA 1.564 59.582 58.200 -0.303 0.000 0.965 2183 S CB -0.253 62.911 63.200 -0.061 0.000 0.798 2183 S HN 0.732 nan 8.310 nan 0.000 0.488 2184 M N 1.506 121.123 119.600 0.029 0.000 2.086 2184 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 2184 M C 2.443 178.775 176.300 0.053 0.000 1.067 2184 M CA 2.009 57.423 55.300 0.189 0.000 1.116 2184 M CB -0.298 32.472 32.600 0.283 0.000 1.348 2184 M HN 0.325 nan 8.290 nan 0.000 0.407 2185 E N 0.706 120.908 120.200 0.002 0.000 2.118 2185 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 2185 E C 1.606 178.167 176.600 -0.064 0.000 0.992 2185 E CA 1.942 58.332 56.400 -0.016 0.000 0.804 2185 E CB -0.198 29.492 29.700 -0.017 0.000 0.741 2185 E HN 0.701 nan 8.360 nan 0.000 0.458 2186 E N -0.714 119.369 120.200 -0.196 0.000 2.072 2186 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 2186 E C 2.083 178.613 176.600 -0.117 0.000 0.985 2186 E CA 1.307 57.549 56.400 -0.264 0.000 0.801 2186 E CB -0.310 29.074 29.700 -0.526 0.000 0.750 2186 E HN 0.443 nan 8.360 nan 0.000 0.452 2187 W N 1.346 122.655 121.300 0.015 0.000 2.388 2187 W HA -0.152 4.508 4.660 -0.000 0.000 0.294 2187 W C 2.472 178.961 176.519 -0.050 0.000 1.212 2187 W CA 0.125 57.451 57.345 -0.031 0.000 1.271 2187 W CB -0.117 29.289 29.460 -0.090 0.000 1.126 2187 W HN 0.094 nan 8.180 nan 0.000 0.535 2188 Q N 0.519 120.415 119.800 0.161 0.000 2.061 2188 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 2188 Q C 2.505 178.549 176.000 0.073 0.000 0.984 2188 Q CA 1.887 57.739 55.803 0.082 0.000 0.846 2188 Q CB -0.647 28.122 28.738 0.052 0.000 0.902 2188 Q HN 0.321 nan 8.270 nan 0.000 0.421 2189 A N 0.478 123.332 122.820 0.058 0.000 2.019 2189 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 2189 A C 1.850 179.471 177.584 0.061 0.000 1.164 2189 A CA 1.145 53.209 52.037 0.044 0.000 0.644 2189 A CB -0.348 18.663 19.000 0.018 0.000 0.805 2189 A HN 0.310 nan 8.150 nan 0.000 0.449 2190 M N -1.186 118.474 119.600 0.100 0.000 2.618 2190 M HA 0.165 4.645 4.480 -0.000 0.000 0.240 2190 M C 1.293 177.648 176.300 0.093 0.000 1.123 2190 M CA 0.744 56.112 55.300 0.114 0.000 1.060 2190 M CB 0.186 32.903 32.600 0.195 0.000 1.535 2190 M HN 0.607 nan 8.290 nan 0.000 0.507 2191 G N 0.667 109.517 108.800 0.082 0.000 2.143 2191 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.249 2191 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.249 2191 G C 0.066 174.993 174.900 0.045 0.000 0.981 2191 G CA -0.224 44.915 45.100 0.065 0.000 0.665 2191 G HN 0.312 nan 8.290 nan 0.000 0.528 2192 V N 1.679 121.615 119.914 0.036 0.000 2.599 2192 V HA 0.174 4.294 4.120 -0.000 0.000 0.300 2192 V C 1.885 177.932 176.094 -0.079 0.000 1.034 2192 V CA 1.148 63.422 62.300 -0.043 0.000 1.115 2192 V CB 1.177 32.947 31.823 -0.087 0.000 0.934 2192 V HN 0.410 nan 8.190 nan 0.000 0.485 2193 M N 3.220 122.758 119.600 -0.102 0.000 2.236 2193 M HA 0.088 4.568 4.480 -0.000 0.000 0.266 2193 M C 0.689 176.889 176.300 -0.168 0.000 1.070 2193 M CA 1.123 56.350 55.300 -0.122 0.000 1.137 2193 M CB -0.010 32.541 32.600 -0.082 0.000 1.378 2193 M HN 0.964 nan 8.290 nan 0.000 0.426 2194 N N -1.806 116.773 118.700 -0.202 0.000 3.185 2194 N HA 0.135 4.875 4.740 -0.000 0.000 0.238 2194 N C -2.011 173.338 175.510 -0.269 0.000 1.451 2194 N CA -0.673 52.259 53.050 -0.197 0.000 0.888 2194 N CB 1.081 39.511 38.487 -0.094 0.000 1.413 2194 N HN -0.090 nan 8.380 nan 0.000 0.511 2195 Y N -0.151 120.097 120.300 -0.087 0.000 2.387 2195 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 2195 Y C 0.476 176.320 175.900 -0.094 0.000 1.067 2195 Y CA -0.107 57.928 58.100 -0.109 0.000 1.114 2195 Y CB 1.518 39.895 38.460 -0.139 0.000 1.208 2195 Y HN 0.790 nan 8.280 nan 0.000 0.458 2196 E N -0.088 120.169 120.200 0.095 0.000 2.391 2196 E HA 0.536 4.886 4.350 -0.000 0.000 0.256 2196 E C -0.995 175.624 176.600 0.032 0.000 0.975 2196 E CA -0.741 55.688 56.400 0.048 0.000 0.881 2196 E CB 1.134 30.851 29.700 0.029 0.000 1.728 2196 E HN 0.471 nan 8.360 nan 0.000 0.446 2197 M N -0.641 118.973 119.600 0.024 0.000 2.327 2197 M HA 0.329 4.809 4.480 -0.000 0.000 0.365 2197 M C -0.149 176.156 176.300 0.010 0.000 0.992 2197 M CA 0.234 55.543 55.300 0.015 0.000 0.985 2197 M CB 0.740 33.355 32.600 0.026 0.000 1.673 2197 M HN 0.508 nan 8.290 nan 0.000 0.586 2198 E N -0.815 119.388 120.200 0.006 0.000 2.535 2198 E HA 0.073 4.423 4.350 -0.000 0.000 0.216 2198 E C 1.795 178.386 176.600 -0.014 0.000 0.845 2198 E CA 0.581 56.980 56.400 -0.001 0.000 1.306 2198 E CB 0.416 30.119 29.700 0.005 0.000 1.291 2198 E HN 0.301 nan 8.360 nan 0.000 0.635 2199 S N 0.844 116.537 115.700 -0.012 0.000 2.383 2199 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 2199 S C 2.239 176.825 174.600 -0.023 0.000 1.026 2199 S CA 0.900 59.089 58.200 -0.019 0.000 0.981 2199 S CB -0.276 62.916 63.200 -0.015 0.000 0.818 2199 S HN 0.218 nan 8.310 nan 0.000 0.472 2200 A N 1.956 124.767 122.820 -0.016 0.000 1.883 2200 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 2200 A C 2.459 180.039 177.584 -0.007 0.000 1.186 2200 A CA 2.339 54.374 52.037 -0.003 0.000 0.624 2200 A CB -1.816 17.189 19.000 0.008 0.000 0.822 2200 A HN 0.587 nan 8.150 nan 0.000 0.444 2201 T N 0.020 114.562 114.554 -0.019 0.000 2.674 2201 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 2201 T C 1.880 176.492 174.700 -0.148 0.000 1.039 2201 T CA 1.552 63.621 62.100 -0.051 0.000 1.150 2201 T CB -0.498 68.350 68.868 -0.033 0.000 0.864 2201 T HN 0.356 nan 8.240 nan 0.000 0.427 2202 L N 1.100 122.244 121.223 -0.132 0.000 1.971 2202 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 2202 L C 2.235 179.003 176.870 -0.170 0.000 1.072 2202 L CA 1.762 56.492 54.840 -0.184 0.000 0.758 2202 L CB -0.768 41.222 42.059 -0.116 0.000 0.889 2202 L HN 0.256 nan 8.230 nan 0.000 0.433 2203 L N -1.331 119.844 121.223 -0.081 0.000 2.056 2203 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 2203 L C 2.350 179.215 176.870 -0.008 0.000 1.078 2203 L CA 1.667 56.489 54.840 -0.030 0.000 0.749 2203 L CB -1.192 40.870 42.059 0.005 0.000 0.901 2203 L HN 0.324 nan 8.230 nan 0.000 0.433 2204 T N 0.640 115.187 114.554 -0.012 0.000 2.737 2204 T HA -0.203 4.147 4.350 -0.000 0.000 0.265 2204 T C 1.871 176.493 174.700 -0.131 0.000 1.038 2204 T CA 1.848 63.969 62.100 0.035 0.000 1.144 2204 T CB -0.264 68.647 68.868 0.073 0.000 0.866 2204 T HN 0.440 nan 8.240 nan 0.000 0.434 2205 M N 0.326 119.711 119.600 -0.359 0.000 2.213 2205 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 2205 M C 2.176 178.218 176.300 -0.430 0.000 1.062 2205 M CA 1.525 56.382 55.300 -0.739 0.000 1.105 2205 M CB -1.086 30.610 32.600 -1.508 0.000 1.385 2205 M HN 0.190 nan 8.290 nan 0.000 0.417 2206 C N 1.185 120.317 119.300 -0.280 0.000 2.522 2206 C HA 0.225 4.685 4.460 -0.000 0.000 0.280 2206 C C 3.271 178.248 174.990 -0.023 0.000 1.303 2206 C CA 0.852 59.782 59.018 -0.146 0.000 1.709 2206 C CB -1.037 26.640 27.740 -0.105 0.000 2.071 2206 C HN 0.760 nan 8.230 nan 0.000 0.492 2207 A N 1.045 123.890 122.820 0.041 0.000 2.019 2207 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 2207 A C 2.121 179.822 177.584 0.195 0.000 1.164 2207 A CA 2.106 54.248 52.037 0.175 0.000 0.644 2207 A CB -0.566 18.617 19.000 0.305 0.000 0.805 2207 A HN 0.710 nan 8.150 nan 0.000 0.449 2208 S N -2.054 113.628 115.700 -0.031 0.000 2.577 2208 S HA 0.198 4.668 4.470 -0.000 0.000 0.219 2208 S C 0.869 175.417 174.600 -0.088 0.000 0.962 2208 S CA 0.179 58.241 58.200 -0.229 0.000 0.921 2208 S CB 0.105 62.924 63.200 -0.636 0.000 0.789 2208 S HN 0.616 nan 8.310 nan 0.000 0.497 2209 Q N 0.236 120.018 119.800 -0.031 0.000 2.086 2209 Q HA 0.338 4.678 4.340 -0.000 0.000 0.220 2209 Q C 0.645 176.664 176.000 0.031 0.000 0.792 2209 Q CA 0.052 55.855 55.803 0.000 0.000 1.062 2209 Q CB 1.056 29.787 28.738 -0.013 0.000 1.198 2209 Q HN 0.631 nan 8.270 nan 0.000 0.466 2210 G N 1.439 110.268 108.800 0.048 0.000 2.179 2210 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 2210 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 2210 G C -0.083 174.863 174.900 0.077 0.000 1.010 2210 G CA 0.302 45.440 45.100 0.064 0.000 0.736 2210 G HN 0.264 nan 8.290 nan 0.000 0.513 2211 L N -0.522 120.752 121.223 0.085 0.000 2.334 2211 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 2211 L C 0.959 177.914 176.870 0.142 0.000 1.036 2211 L CA -1.109 53.816 54.840 0.142 0.000 0.807 2211 L CB 1.314 43.492 42.059 0.198 0.000 1.231 2211 L HN 0.048 nan 8.230 nan 0.000 0.438 2212 R N 1.858 122.458 120.500 0.167 0.000 2.265 2212 R HA 0.743 5.083 4.340 -0.000 0.000 0.319 2212 R C -0.716 175.695 176.300 0.186 0.000 1.006 2212 R CA -0.471 55.711 56.100 0.137 0.000 0.880 2212 R CB 1.536 31.890 30.300 0.090 0.000 1.077 2212 R HN 0.710 nan 8.270 nan 0.000 0.454 2213 A N 1.630 124.530 122.820 0.132 0.000 2.435 2213 A HA 0.845 5.165 4.320 -0.000 0.000 0.304 2213 A C -0.639 176.990 177.584 0.075 0.000 1.064 2213 A CA -0.662 51.451 52.037 0.126 0.000 0.727 2213 A CB 2.181 21.224 19.000 0.071 0.000 1.284 2213 A HN 0.766 nan 8.150 nan 0.000 0.415 2214 G N -0.192 108.649 108.800 0.067 0.000 2.694 2214 G HA2 0.658 4.618 3.960 -0.000 0.000 0.290 2214 G HA3 0.658 4.618 3.960 -0.000 0.000 0.290 2214 G C -1.230 173.689 174.900 0.032 0.000 1.386 2214 G CA -0.492 44.629 45.100 0.035 0.000 0.872 2214 G HN 0.984 nan 8.290 nan 0.000 0.475 2215 M N 1.188 120.798 119.600 0.018 0.000 2.371 2215 M HA 0.651 5.131 4.480 -0.000 0.000 0.287 2215 M C -1.938 174.368 176.300 0.010 0.000 1.149 2215 M CA -0.827 54.483 55.300 0.016 0.000 0.929 2215 M CB 2.331 34.939 32.600 0.013 0.000 1.683 2215 M HN 0.613 nan 8.290 nan 0.000 0.470 2216 V N 3.868 123.790 119.914 0.013 0.000 2.823 2216 V HA 1.036 5.156 4.120 -0.000 0.000 0.312 2216 V C -1.522 174.582 176.094 0.016 0.000 1.072 2216 V CA -0.095 62.212 62.300 0.012 0.000 0.937 2216 V CB 1.995 33.823 31.823 0.009 0.000 1.013 2216 V HN 1.033 nan 8.190 nan 0.000 0.430 2217 A N 3.750 126.582 122.820 0.020 0.000 2.520 2217 A HA 0.871 5.191 4.320 -0.000 0.000 0.298 2217 A C -0.261 177.339 177.584 0.025 0.000 1.051 2217 A CA -0.111 51.938 52.037 0.020 0.000 0.690 2217 A CB 1.778 20.788 19.000 0.016 0.000 1.281 2217 A HN 1.547 nan 8.150 nan 0.000 0.402 2218 G N 0.235 109.048 108.800 0.022 0.000 2.356 2218 G HA2 0.522 4.482 3.960 -0.000 0.000 0.298 2218 G HA3 0.522 4.482 3.960 -0.000 0.000 0.298 2218 G C -0.429 174.477 174.900 0.010 0.000 1.145 2218 G CA -0.342 44.770 45.100 0.020 0.000 0.850 2218 G HN 0.959 nan 8.290 nan 0.000 0.487 2219 V N 3.883 123.802 119.914 0.009 0.000 2.427 2219 V HA 0.111 4.231 4.120 -0.000 0.000 0.268 2219 V C 1.306 177.393 176.094 -0.011 0.000 1.046 2219 V CA 0.019 62.318 62.300 -0.000 0.000 0.970 2219 V CB 0.504 32.328 31.823 0.001 0.000 1.001 2219 V HN 0.776 nan 8.190 nan 0.000 0.476 2220 I N 3.207 123.773 120.570 -0.008 0.000 3.939 2220 I HA 0.482 4.652 4.170 -0.000 0.000 0.313 2220 I C 0.391 176.504 176.117 -0.006 0.000 1.274 2220 I CA 0.418 61.713 61.300 -0.010 0.000 1.301 2220 I CB 0.907 38.906 38.000 -0.003 0.000 1.105 2220 I HN 0.429 nan 8.210 nan 0.000 0.427 2221 V N 1.026 120.938 119.914 -0.004 0.000 3.178 2221 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 2221 V C -1.919 174.169 176.094 -0.011 0.000 1.262 2221 V CA -0.572 61.727 62.300 -0.002 0.000 1.030 2221 V CB 2.439 34.268 31.823 0.011 0.000 1.074 2221 V HN 0.386 nan 8.190 nan 0.000 0.438 2222 N N 2.762 121.455 118.700 -0.011 0.000 2.558 2222 N HA 0.346 5.086 4.740 -0.000 0.000 0.285 2222 N C 0.743 176.249 175.510 -0.007 0.000 1.112 2222 N CA -0.371 52.666 53.050 -0.020 0.000 0.857 2222 N CB 2.035 40.499 38.487 -0.037 0.000 1.376 2222 N HN 0.810 nan 8.380 nan 0.000 0.526 2223 R N 0.944 121.445 120.500 0.002 0.000 2.120 2223 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 2223 R C 1.321 177.631 176.300 0.017 0.000 1.123 2223 R CA 1.958 58.067 56.100 0.015 0.000 0.975 2223 R CB -0.838 29.477 30.300 0.024 0.000 0.866 2223 R HN 0.496 nan 8.270 nan 0.000 0.446 2224 T N -1.587 112.972 114.554 0.009 0.000 2.867 2224 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 2224 T C 1.061 175.764 174.700 0.005 0.000 1.057 2224 T CA 0.585 62.690 62.100 0.008 0.000 1.136 2224 T CB -0.034 68.832 68.868 -0.002 0.000 0.874 2224 T HN 0.353 nan 8.240 nan 0.000 0.466 2235 K N 1.272 121.655 120.400 -0.028 0.000 2.116 2235 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 2235 K C 1.470 178.058 176.600 -0.019 0.000 1.052 2235 K CA 1.689 57.965 56.287 -0.019 0.000 0.952 2235 K CB 0.301 32.793 32.500 -0.013 0.000 0.729 2235 K HN 0.256 nan 8.250 nan 0.000 0.446 2236 Q N -0.166 119.605 119.800 -0.047 0.000 2.119 2236 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 2236 Q C 1.888 177.772 176.000 -0.194 0.000 0.972 2236 Q CA 2.067 57.818 55.803 -0.085 0.000 0.847 2236 Q CB -0.433 28.230 28.738 -0.126 0.000 0.903 2236 Q HN 0.266 nan 8.270 nan 0.000 0.433 2237 T N 0.508 114.955 114.554 -0.179 0.000 2.812 2237 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 2237 T C 1.626 176.313 174.700 -0.021 0.000 1.042 2237 T CA 1.226 63.230 62.100 -0.159 0.000 1.140 2237 T CB -0.215 68.593 68.868 -0.100 0.000 0.870 2237 T HN 0.337 nan 8.240 nan 0.000 0.445 2238 E N 2.094 122.289 120.200 -0.008 0.000 2.035 2238 E HA -0.178 4.172 4.350 -0.000 0.000 0.204 2238 E C 2.298 178.925 176.600 0.045 0.000 1.025 2238 E CA 2.112 58.521 56.400 0.014 0.000 0.835 2238 E CB -0.705 28.995 29.700 0.000 0.000 0.764 2238 E HN 0.344 nan 8.360 nan 0.000 0.457 2239 S N -0.482 115.258 115.700 0.067 0.000 2.383 2239 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 2239 S C 1.762 176.437 174.600 0.124 0.000 1.030 2239 S CA 1.348 59.599 58.200 0.085 0.000 1.002 2239 S CB -0.659 62.597 63.200 0.094 0.000 0.829 2239 S HN 0.404 nan 8.310 nan 0.000 0.467 2240 H N 1.706 120.768 119.070 -0.014 0.000 2.290 2240 H HA 0.007 4.563 4.556 -0.000 0.000 0.298 2240 H C 2.403 177.722 175.328 -0.014 0.000 1.087 2240 H CA 1.480 57.520 56.048 -0.014 0.000 1.291 2240 H CB -0.833 28.923 29.762 -0.010 0.000 1.369 2240 H HN 0.415 nan 8.280 nan 0.000 0.492 2241 A N 0.149 123.044 122.820 0.124 0.000 1.933 2241 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 2241 A C 2.669 180.269 177.584 0.026 0.000 1.175 2241 A CA 1.769 53.840 52.037 0.058 0.000 0.628 2241 A CB -0.796 18.230 19.000 0.043 0.000 0.814 2241 A HN 0.254 nan 8.150 nan 0.000 0.444 2242 V N 0.057 119.984 119.914 0.022 0.000 2.358 2242 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 2242 V C 2.389 178.476 176.094 -0.012 0.000 1.047 2242 V CA 2.308 64.608 62.300 -0.000 0.000 1.035 2242 V CB -0.742 31.076 31.823 -0.008 0.000 0.658 2242 V HN 0.540 nan 8.190 nan 0.000 0.452 2243 K N 0.043 120.433 120.400 -0.017 0.000 2.057 2243 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 2243 K C 2.049 178.628 176.600 -0.035 0.000 1.049 2243 K CA 1.662 57.927 56.287 -0.037 0.000 0.931 2243 K CB -0.365 32.095 32.500 -0.066 0.000 0.714 2243 K HN 0.372 nan 8.250 nan 0.000 0.440 2244 I N 0.343 120.896 120.570 -0.028 0.000 2.127 2244 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 2244 I C 2.352 178.457 176.117 -0.021 0.000 1.075 2244 I CA 1.092 62.377 61.300 -0.025 0.000 1.334 2244 I CB -0.322 37.671 38.000 -0.013 0.000 1.040 2244 I HN 0.003 nan 8.210 nan 0.000 0.405 2245 V N 0.339 120.245 119.914 -0.012 0.000 2.427 2245 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 2245 V C 2.335 178.420 176.094 -0.015 0.000 1.051 2245 V CA 1.629 63.923 62.300 -0.010 0.000 1.048 2245 V CB 0.145 31.967 31.823 -0.001 0.000 0.666 2245 V HN 0.223 nan 8.190 nan 0.000 0.456 2246 V N -0.052 119.851 119.914 -0.018 0.000 2.358 2246 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 2246 V C 2.502 178.582 176.094 -0.023 0.000 1.047 2246 V CA 2.165 64.453 62.300 -0.020 0.000 1.035 2246 V CB -0.642 31.167 31.823 -0.023 0.000 0.658 2246 V HN 0.653 nan 8.190 nan 0.000 0.452 2247 E N 1.011 121.195 120.200 -0.027 0.000 2.077 2247 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 2247 E C 2.103 178.685 176.600 -0.030 0.000 0.989 2247 E CA 1.689 58.071 56.400 -0.030 0.000 0.800 2247 E CB -0.485 29.194 29.700 -0.036 0.000 0.746 2247 E HN 0.497 nan 8.360 nan 0.000 0.452 2248 A N 0.827 123.629 122.820 -0.030 0.000 1.902 2248 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 2248 A C 2.464 180.029 177.584 -0.030 0.000 1.181 2248 A CA 2.063 54.080 52.037 -0.033 0.000 0.623 2248 A CB -1.062 17.918 19.000 -0.033 0.000 0.818 2248 A HN 0.392 nan 8.150 nan 0.000 0.443 2249 A N 0.044 122.848 122.820 -0.025 0.000 1.940 2249 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 2249 A C 2.215 179.784 177.584 -0.025 0.000 1.176 2249 A CA 1.609 53.631 52.037 -0.026 0.000 0.631 2249 A CB -0.509 18.477 19.000 -0.023 0.000 0.814 2249 A HN 0.593 nan 8.150 nan 0.000 0.446 2250 R N -0.544 119.942 120.500 -0.023 0.000 2.091 2250 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 2250 R C 2.246 178.533 176.300 -0.022 0.000 1.136 2250 R CA 1.684 57.772 56.100 -0.021 0.000 0.959 2250 R CB -0.365 29.923 30.300 -0.020 0.000 0.856 2250 R HN 0.531 nan 8.270 nan 0.000 0.437 2251 R N 0.513 120.998 120.500 -0.025 0.000 2.237 2251 R HA -0.029 4.311 4.340 -0.000 0.000 0.219 2251 R C 1.537 177.822 176.300 -0.024 0.000 1.080 2251 R CA 0.788 56.873 56.100 -0.026 0.000 0.995 2251 R CB -0.062 30.218 30.300 -0.034 0.000 0.875 2251 R HN 0.235 nan 8.270 nan 0.000 0.462 2252 L N 0.341 121.549 121.223 -0.025 0.000 2.693 2252 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 2252 L C 0.489 177.345 176.870 -0.023 0.000 1.127 2252 L CA -0.246 54.580 54.840 -0.023 0.000 0.914 2252 L CB 0.215 42.258 42.059 -0.027 0.000 1.193 2252 L HN 0.027 nan 8.230 nan 0.000 0.502 2253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 2253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 2253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 2253 L HN 0.000 nan 8.230 nan 0.000 0.502