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 2hwu_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 0.000 176.598 176.600 -0.003 0.000 0.988 2003 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2003 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2004 S N 1.241 116.935 115.700 -0.010 0.000 2.574 2004 S HA -0.087 4.383 4.470 -0.000 0.000 0.302 2004 S C 0.435 175.039 174.600 0.006 0.000 1.270 2004 S CA 0.961 59.156 58.200 -0.007 0.000 1.040 2004 S CB 0.235 63.410 63.200 -0.041 0.000 0.767 2004 S HN 0.296 nan 8.310 nan 0.000 0.494 2005 D N 1.125 121.536 120.400 0.017 0.000 2.323 2005 D HA 0.119 4.759 4.640 -0.000 0.000 0.218 2005 D C 0.666 176.994 176.300 0.045 0.000 0.973 2005 D CA 0.958 54.975 54.000 0.028 0.000 0.890 2005 D CB 0.107 40.924 40.800 0.027 0.000 1.011 2005 D HN 0.461 nan 8.370 nan 0.000 0.499 2006 V N -1.764 118.179 119.914 0.049 0.000 2.994 2006 V HA 0.365 4.485 4.120 -0.000 0.000 0.318 2006 V C 0.943 177.091 176.094 0.089 0.000 1.085 2006 V CA -0.919 61.431 62.300 0.083 0.000 0.998 2006 V CB 1.512 33.381 31.823 0.077 0.000 1.063 2006 V HN -0.112 nan 8.190 nan 0.000 0.447 2007 F N 0.630 120.559 119.950 -0.035 0.000 2.206 2007 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 2007 F C 1.902 177.546 175.800 -0.260 0.000 1.090 2007 F CA 2.199 60.107 58.000 -0.152 0.000 1.323 2007 F CB -0.043 38.846 39.000 -0.185 0.000 1.028 2007 F HN 0.803 nan 8.300 nan 0.000 0.492 2008 H N -1.449 117.603 119.070 -0.030 0.000 2.481 2008 H HA 0.243 4.799 4.556 -0.000 0.000 0.291 2008 H C 2.018 177.346 175.328 0.001 0.000 1.009 2008 H CA 0.935 56.947 56.048 -0.060 0.000 1.282 2008 H CB -0.132 29.622 29.762 -0.014 0.000 1.457 2008 H HN 0.076 nan 8.280 nan 0.000 0.525 2009 L N -0.152 121.133 121.223 0.103 0.000 2.291 2009 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 2009 L C 1.064 178.098 176.870 0.273 0.000 1.120 2009 L CA 0.663 55.597 54.840 0.157 0.000 0.799 2009 L CB -0.356 41.735 42.059 0.054 0.000 0.925 2009 L HN 0.514 nan 8.230 nan 0.000 0.446 2010 G N 1.362 110.234 108.800 0.120 0.000 2.314 2010 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 2010 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 2010 G C -0.288 174.688 174.900 0.126 0.000 1.059 2010 G CA 0.100 45.255 45.100 0.093 0.000 0.982 2010 G HN 0.249 nan 8.290 nan 0.000 0.505 2011 L N -0.148 121.118 121.223 0.072 0.000 2.388 2011 L HA 0.783 5.123 4.340 -0.000 0.000 0.264 2011 L C 0.743 177.633 176.870 0.032 0.000 0.998 2011 L CA -0.595 54.276 54.840 0.052 0.000 0.817 2011 L CB 2.476 44.567 42.059 0.054 0.000 1.338 2011 L HN 0.380 nan 8.230 nan 0.000 0.414 2012 T N -2.668 111.899 114.554 0.022 0.000 2.944 2012 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 2012 T C 0.729 175.437 174.700 0.014 0.000 1.010 2012 T CA -0.716 61.393 62.100 0.016 0.000 1.025 2012 T CB 1.937 70.810 68.868 0.009 0.000 1.079 2012 T HN 0.672 nan 8.240 nan 0.000 0.516 2013 K N 0.904 121.311 120.400 0.013 0.000 2.103 2013 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 2013 K C 2.099 178.702 176.600 0.004 0.000 1.048 2013 K CA 1.913 58.206 56.287 0.010 0.000 0.930 2013 K CB -0.412 32.094 32.500 0.011 0.000 0.716 2013 K HN 0.738 nan 8.250 nan 0.000 0.444 2014 N N 0.674 119.376 118.700 0.003 0.000 2.205 2014 N HA -0.180 4.559 4.740 -0.000 0.000 0.186 2014 N C 1.154 176.661 175.510 -0.005 0.000 1.015 2014 N CA 1.805 54.854 53.050 -0.002 0.000 0.862 2014 N CB -0.032 38.453 38.487 -0.002 0.000 0.986 2014 N HN 0.217 nan 8.380 nan 0.000 0.429 2015 D N -0.123 120.275 120.400 -0.003 0.000 2.178 2015 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 2015 D C 1.663 177.959 176.300 -0.007 0.000 0.980 2015 D CA 0.665 54.660 54.000 -0.008 0.000 0.842 2015 D CB -0.177 40.620 40.800 -0.004 0.000 0.948 2015 D HN 0.295 nan 8.370 nan 0.000 0.472 2016 L N 0.581 121.803 121.223 -0.003 0.000 2.275 2016 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 2016 L C 0.765 177.630 176.870 -0.007 0.000 1.119 2016 L CA 0.787 55.624 54.840 -0.004 0.000 0.790 2016 L CB -0.367 41.688 42.059 -0.007 0.000 0.919 2016 L HN 0.013 nan 8.230 nan 0.000 0.443 2017 Q N -0.263 119.533 119.800 -0.007 0.000 2.451 2017 Q HA -0.278 4.062 4.340 -0.000 0.000 0.305 2017 Q C 1.226 177.221 176.000 -0.008 0.000 1.345 2017 Q CA 0.821 56.620 55.803 -0.008 0.000 0.854 2017 Q CB -2.021 26.712 28.738 -0.008 0.000 1.162 2017 Q HN 0.691 nan 8.270 nan 0.000 0.440 2018 G N -1.762 107.032 108.800 -0.009 0.000 2.234 2018 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 2018 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 2018 G C 0.400 175.289 174.900 -0.018 0.000 0.987 2018 G CA 0.402 45.495 45.100 -0.011 0.000 0.625 2018 G HN 1.296 nan 8.290 nan 0.000 0.532 2019 A N -0.165 122.643 122.820 -0.021 0.000 2.561 2019 A HA 0.518 4.838 4.320 -0.000 0.000 0.234 2019 A C 1.109 178.661 177.584 -0.052 0.000 1.055 2019 A CA 1.613 53.630 52.037 -0.034 0.000 0.756 2019 A CB 0.143 19.124 19.000 -0.031 0.000 0.986 2019 A HN 0.654 nan 8.150 nan 0.000 0.505 2020 Q N 0.767 120.525 119.800 -0.070 0.000 2.179 2020 Q HA 0.299 4.639 4.340 -0.000 0.000 0.244 2020 Q C -0.295 175.610 176.000 -0.158 0.000 0.808 2020 Q CA -0.099 55.648 55.803 -0.094 0.000 0.955 2020 Q CB 0.661 29.362 28.738 -0.062 0.000 1.141 2020 Q HN 0.722 nan 8.270 nan 0.000 0.485 2021 L N 0.763 121.898 121.223 -0.147 0.000 2.346 2021 L HA 0.820 5.160 4.340 -0.000 0.000 0.274 2021 L C -1.623 175.129 176.870 -0.197 0.000 1.007 2021 L CA -0.663 54.065 54.840 -0.187 0.000 0.818 2021 L CB 1.678 43.672 42.059 -0.108 0.000 1.284 2021 L HN -0.059 nan 8.230 nan 0.000 0.424 2022 A N 5.702 128.359 122.820 -0.272 0.000 2.359 2022 A HA 0.630 4.950 4.320 -0.000 0.000 0.303 2022 A C -0.947 176.602 177.584 -0.058 0.000 1.066 2022 A CA -0.492 51.444 52.037 -0.168 0.000 0.730 2022 A CB 0.900 19.766 19.000 -0.225 0.000 1.211 2022 A HN 0.669 nan 8.150 nan 0.000 0.439 2023 I N 2.977 123.546 120.570 -0.003 0.000 2.337 2023 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 2023 I C -0.030 176.127 176.117 0.067 0.000 1.046 2023 I CA -0.402 60.917 61.300 0.031 0.000 1.324 2023 I CB 1.452 39.461 38.000 0.015 0.000 1.409 2023 I HN 0.450 nan 8.210 nan 0.000 0.494 2024 V N 6.228 126.202 119.914 0.100 0.000 2.239 2024 V HA 0.447 4.567 4.120 -0.000 0.000 0.267 2024 V C -2.382 173.761 176.094 0.082 0.000 1.056 2024 V CA -1.952 60.420 62.300 0.121 0.000 0.830 2024 V CB -0.004 31.930 31.823 0.185 0.000 1.090 2024 V HN 0.465 nan 8.190 nan 0.000 0.459 2025 P HA 0.302 nan 4.420 nan 0.000 0.276 2025 P C 0.994 178.321 177.300 0.046 0.000 1.261 2025 P CA 0.169 63.292 63.100 0.039 0.000 0.800 2025 P CB 1.742 33.452 31.700 0.016 0.000 1.066 2026 G N -0.343 108.474 108.800 0.028 0.000 2.411 2026 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.213 2026 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.213 2026 G C 0.248 175.152 174.900 0.008 0.000 1.166 2026 G CA 0.476 45.590 45.100 0.023 0.000 0.802 2026 G HN 0.504 nan 8.290 nan 0.000 0.533 2027 D N 0.143 120.542 120.400 -0.003 0.000 2.317 2027 D HA 0.314 4.954 4.640 -0.000 0.000 0.234 2027 D C -1.476 174.815 176.300 -0.014 0.000 1.112 2027 D CA -2.331 51.658 54.000 -0.018 0.000 0.840 2027 D CB 2.021 42.806 40.800 -0.025 0.000 1.078 2027 D HN -0.113 nan 8.370 nan 0.000 0.486 2028 P HA -0.165 nan 4.420 nan 0.000 0.218 2028 P C 0.698 177.988 177.300 -0.015 0.000 1.152 2028 P CA 1.208 64.310 63.100 0.002 0.000 0.857 2028 P CB 0.325 32.022 31.700 -0.005 0.000 0.787 2029 E N -1.303 118.878 120.200 -0.031 0.000 2.427 2029 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 2029 E C 1.635 178.188 176.600 -0.079 0.000 1.028 2029 E CA 0.376 56.747 56.400 -0.048 0.000 0.864 2029 E CB -0.050 29.626 29.700 -0.040 0.000 0.813 2029 E HN 0.201 nan 8.360 nan 0.000 0.514 2030 R N 0.214 120.670 120.500 -0.072 0.000 2.300 2030 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 2030 R C 2.065 178.290 176.300 -0.125 0.000 0.920 2030 R CA 0.158 56.206 56.100 -0.087 0.000 1.046 2030 R CB -0.141 30.127 30.300 -0.054 0.000 0.984 2030 R HN 0.059 nan 8.270 nan 0.000 0.493 2031 V N 1.209 121.041 119.914 -0.137 0.000 2.261 2031 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 2031 V C 2.449 178.290 176.094 -0.421 0.000 1.047 2031 V CA 2.138 64.331 62.300 -0.178 0.000 1.015 2031 V CB -0.414 31.365 31.823 -0.073 0.000 0.642 2031 V HN 0.343 nan 8.190 nan 0.000 0.446 2032 E N 0.250 120.047 120.200 -0.673 0.000 2.077 2032 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 2032 E C 2.249 178.479 176.600 -0.617 0.000 0.989 2032 E CA 1.457 57.187 56.400 -1.118 0.000 0.800 2032 E CB -0.108 28.969 29.700 -1.037 0.000 0.746 2032 E HN 0.533 nan 8.360 nan 0.000 0.452 2033 K N 0.039 120.222 120.400 -0.362 0.000 2.152 2033 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 2033 K C 2.079 178.571 176.600 -0.181 0.000 1.048 2033 K CA 1.413 57.566 56.287 -0.224 0.000 0.933 2033 K CB -0.063 32.345 32.500 -0.153 0.000 0.721 2033 K HN 0.263 nan 8.250 nan 0.000 0.447 2034 I N 0.212 120.674 120.570 -0.181 0.000 2.277 2034 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 2034 I C 2.360 178.413 176.117 -0.106 0.000 1.094 2034 I CA 0.879 62.109 61.300 -0.116 0.000 1.393 2034 I CB -0.273 37.677 38.000 -0.083 0.000 1.078 2034 I HN 0.098 nan 8.210 nan 0.000 0.417 2035 A N 0.803 123.533 122.820 -0.149 0.000 2.019 2035 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 2035 A C 2.478 180.028 177.584 -0.057 0.000 1.164 2035 A CA 1.675 53.671 52.037 -0.069 0.000 0.644 2035 A CB -0.745 18.247 19.000 -0.014 0.000 0.805 2035 A HN 0.439 nan 8.150 nan 0.000 0.449 2036 A N -0.158 122.582 122.820 -0.132 0.000 2.019 2036 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 2036 A C 1.844 179.402 177.584 -0.043 0.000 1.164 2036 A CA 1.282 53.268 52.037 -0.084 0.000 0.644 2036 A CB -0.525 18.401 19.000 -0.124 0.000 0.805 2036 A HN 0.502 nan 8.150 nan 0.000 0.449 2037 L N -1.342 119.853 121.223 -0.046 0.000 2.610 2037 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 2037 L C 0.718 177.581 176.870 -0.012 0.000 1.149 2037 L CA 0.024 54.847 54.840 -0.028 0.000 0.872 2037 L CB -0.555 41.485 42.059 -0.031 0.000 0.992 2037 L HN 0.426 nan 8.230 nan 0.000 0.447 2038 M N -1.543 118.056 119.600 -0.002 0.000 2.775 2038 M HA 0.359 4.839 4.480 -0.000 0.000 0.296 2038 M C -0.942 175.372 176.300 0.024 0.000 1.248 2038 M CA -0.908 54.398 55.300 0.011 0.000 0.800 2038 M CB 1.879 34.488 32.600 0.016 0.000 1.765 2038 M HN -0.191 nan 8.290 nan 0.000 0.472 2039 D N 1.352 121.768 120.400 0.025 0.000 2.304 2039 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 2039 D C -0.422 175.905 176.300 0.044 0.000 1.089 2039 D CA 0.054 54.071 54.000 0.029 0.000 0.910 2039 D CB 0.653 41.465 40.800 0.019 0.000 1.199 2039 D HN 0.406 nan 8.370 nan 0.000 0.426 2040 K N 0.280 120.707 120.400 0.045 0.000 3.777 2040 K HA -0.143 4.176 4.320 -0.000 0.000 0.276 2040 K C -2.314 174.336 176.600 0.083 0.000 0.877 2040 K CA 0.103 56.421 56.287 0.052 0.000 0.724 2040 K CB -1.156 31.362 32.500 0.030 0.000 1.589 2040 K HN 0.376 nan 8.250 nan 0.000 0.444 2041 P HA 0.251 nan 4.420 nan 0.000 0.280 2041 P C -0.580 176.864 177.300 0.241 0.000 1.244 2041 P CA -0.311 62.948 63.100 0.265 0.000 0.784 2041 P CB 1.713 33.616 31.700 0.339 0.000 0.913 2042 V N 3.071 123.043 119.914 0.097 0.000 2.851 2042 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 2042 V C -0.466 175.126 176.094 -0.836 0.000 1.129 2042 V CA -1.068 61.032 62.300 -0.334 0.000 0.932 2042 V CB 2.243 33.954 31.823 -0.187 0.000 1.024 2042 V HN 0.501 nan 8.190 nan 0.000 0.426 2043 K N 5.138 124.621 120.400 -1.529 0.000 2.379 2043 K HA 0.292 4.612 4.320 -0.000 0.000 0.284 2043 K C 0.309 176.511 176.600 -0.663 0.000 1.044 2043 K CA -0.161 55.161 56.287 -1.607 0.000 0.974 2043 K CB 0.904 32.638 32.500 -1.277 0.000 0.962 2043 K HN 0.772 nan 8.250 nan 0.000 0.474 2044 L N 2.812 123.775 121.223 -0.434 0.000 2.116 2044 L HA 0.196 4.536 4.340 -0.000 0.000 0.200 2044 L C 0.667 177.446 176.870 -0.152 0.000 1.084 2044 L CA 0.575 55.295 54.840 -0.201 0.000 0.766 2044 L CB 0.075 42.082 42.059 -0.086 0.000 0.930 2044 L HN 0.763 nan 8.230 nan 0.000 0.453 2045 A N -1.560 121.185 122.820 -0.124 0.000 2.586 2045 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 2045 A C -1.177 176.308 177.584 -0.164 0.000 1.086 2045 A CA -0.291 51.656 52.037 -0.151 0.000 0.665 2045 A CB 1.726 20.687 19.000 -0.063 0.000 1.279 2045 A HN -0.126 nan 8.150 nan 0.000 0.423 2046 S N 0.500 115.967 115.700 -0.388 0.000 2.737 2046 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 2046 S C -1.790 172.526 174.600 -0.473 0.000 1.150 2046 S CA -0.472 57.571 58.200 -0.261 0.000 1.077 2046 S CB 0.156 63.285 63.200 -0.117 0.000 1.075 2046 S HN 0.693 nan 8.310 nan 0.000 0.476 2047 H N 3.828 122.966 119.070 0.114 0.000 2.759 2047 H HA 0.574 5.130 4.556 -0.000 0.000 0.354 2047 H C 0.672 176.064 175.328 0.108 0.000 1.074 2047 H CA -0.577 55.533 56.048 0.104 0.000 1.226 2047 H CB 1.327 31.160 29.762 0.118 0.000 1.648 2047 H HN 0.611 nan 8.280 nan 0.000 0.529 2048 R N 1.040 121.624 120.500 0.139 0.000 3.869 2048 R HA -0.221 4.119 4.340 -0.000 0.000 0.424 2048 R C 0.993 177.198 176.300 -0.157 0.000 0.241 2048 R CA 1.812 57.896 56.100 -0.026 0.000 1.351 2048 R CB -1.046 29.221 30.300 -0.054 0.000 0.979 2048 R HN 0.859 nan 8.270 nan 0.000 0.572 2049 E N 1.959 121.890 120.200 -0.449 0.000 2.451 2049 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 2049 E C 0.023 176.382 176.600 -0.402 0.000 1.027 2049 E CA 0.198 56.346 56.400 -0.421 0.000 0.914 2049 E CB -0.067 29.372 29.700 -0.434 0.000 1.054 2049 E HN 0.427 nan 8.360 nan 0.000 0.461 2050 F N 1.750 121.741 119.950 0.067 0.000 2.344 2050 F HA 0.285 4.812 4.527 0.000 0.000 0.344 2050 F C 0.146 175.988 175.800 0.069 0.000 1.140 2050 F CA -0.767 57.280 58.000 0.077 0.000 1.256 2050 F CB 1.056 40.120 39.000 0.107 0.000 1.573 2050 F HN -0.291 nan 8.300 nan 0.000 0.547 2051 T N 1.381 116.050 114.554 0.192 0.000 2.817 2051 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 2051 T C 0.045 174.876 174.700 0.218 0.000 0.964 2051 T CA -0.579 61.621 62.100 0.166 0.000 1.085 2051 T CB 1.023 69.975 68.868 0.141 0.000 0.921 2051 T HN 0.490 nan 8.240 nan 0.000 0.502 2052 S N 2.341 118.172 115.700 0.219 0.000 2.521 2052 S HA 0.743 5.213 4.470 -0.000 0.000 0.295 2052 S C -1.619 173.147 174.600 0.277 0.000 1.098 2052 S CA -1.013 57.324 58.200 0.228 0.000 0.999 2052 S CB 1.125 64.409 63.200 0.140 0.000 1.034 2052 S HN 0.664 nan 8.310 nan 0.000 0.483 2053 W N 1.299 122.606 121.300 0.011 0.000 2.864 2053 W HA 0.648 5.307 4.660 -0.000 0.000 0.343 2053 W C 0.151 176.670 176.519 -0.000 0.000 1.109 2053 W CA -0.842 56.504 57.345 0.002 0.000 1.192 2053 W CB 1.903 31.363 29.460 -0.000 0.000 1.426 2053 W HN 0.748 nan 8.180 nan 0.000 0.529 2054 R N 1.771 122.374 120.500 0.171 0.000 2.445 2054 R HA 0.831 5.171 4.340 -0.000 0.000 0.308 2054 R C -0.606 175.775 176.300 0.136 0.000 0.961 2054 R CA -0.311 55.854 56.100 0.108 0.000 0.862 2054 R CB 1.204 31.521 30.300 0.028 0.000 1.144 2054 R HN 0.618 nan 8.270 nan 0.000 0.447 2055 A N 2.934 125.818 122.820 0.105 0.000 2.443 2055 A HA 0.549 4.869 4.320 -0.000 0.000 0.278 2055 A C -1.366 176.246 177.584 0.047 0.000 1.252 2055 A CA -0.670 51.421 52.037 0.090 0.000 0.816 2055 A CB 1.729 20.782 19.000 0.089 0.000 1.369 2055 A HN 0.741 nan 8.150 nan 0.000 0.446 2056 E N -0.658 119.564 120.200 0.037 0.000 2.272 2056 E HA 0.583 4.933 4.350 -0.000 0.000 0.269 2056 E C -2.314 174.294 176.600 0.014 0.000 0.877 2056 E CA -0.530 55.883 56.400 0.021 0.000 0.755 2056 E CB 1.794 31.505 29.700 0.019 0.000 1.192 2056 E HN 0.413 nan 8.360 nan 0.000 0.422 2057 L N 4.491 125.717 121.223 0.007 0.000 2.446 2057 L HA 0.335 4.675 4.340 -0.000 0.000 0.268 2057 L C -1.280 175.589 176.870 -0.001 0.000 0.975 2057 L CA -0.135 54.706 54.840 0.002 0.000 0.848 2057 L CB 1.443 43.501 42.059 -0.001 0.000 1.225 2057 L HN 0.706 nan 8.230 nan 0.000 0.410 2058 D N 4.287 124.687 120.400 0.000 0.000 2.689 2058 D HA -0.209 4.431 4.640 -0.000 0.000 0.237 2058 D C 1.164 177.464 176.300 -0.001 0.000 1.148 2058 D CA 1.339 55.338 54.000 -0.001 0.000 0.656 2058 D CB -1.006 39.793 40.800 -0.003 0.000 1.050 2058 D HN 1.157 nan 8.370 nan 0.000 0.426 2059 G N -0.612 108.188 108.800 0.001 0.000 2.304 2059 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.252 2059 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.252 2059 G C 0.400 175.300 174.900 -0.001 0.000 1.014 2059 G CA 0.828 45.928 45.100 0.001 0.000 0.619 2059 G HN 0.500 nan 8.290 nan 0.000 0.525 2060 K N 1.164 121.562 120.400 -0.002 0.000 2.143 2060 K HA 0.683 5.002 4.320 -0.000 0.000 0.272 2060 K C 0.561 177.158 176.600 -0.004 0.000 1.001 2060 K CA 0.038 56.322 56.287 -0.005 0.000 0.915 2060 K CB 1.526 34.021 32.500 -0.009 0.000 1.047 2060 K HN 0.478 nan 8.250 nan 0.000 0.458 2061 A N 2.121 124.938 122.820 -0.006 0.000 2.388 2061 A HA 0.406 4.726 4.320 -0.000 0.000 0.257 2061 A C -0.169 177.410 177.584 -0.009 0.000 1.095 2061 A CA -0.484 51.551 52.037 -0.003 0.000 0.791 2061 A CB 0.207 19.205 19.000 -0.004 0.000 1.029 2061 A HN 0.532 nan 8.150 nan 0.000 0.489 2062 V N 0.440 120.354 119.914 -0.001 0.000 2.962 2062 V HA 0.757 4.877 4.120 -0.000 0.000 0.313 2062 V C -0.705 175.395 176.094 0.010 0.000 1.099 2062 V CA -1.070 61.225 62.300 -0.008 0.000 0.971 2062 V CB 1.765 33.583 31.823 -0.008 0.000 1.028 2062 V HN 0.640 nan 8.190 nan 0.000 0.430 2063 I N 2.953 123.521 120.570 -0.003 0.000 2.441 2063 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 2063 I C -0.277 175.865 176.117 0.042 0.000 0.994 2063 I CA -0.744 60.572 61.300 0.027 0.000 1.144 2063 I CB 1.811 39.815 38.000 0.005 0.000 1.314 2063 I HN 0.537 nan 8.210 nan 0.000 0.445 2064 V N 5.041 125.010 119.914 0.091 0.000 2.409 2064 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 2064 V C -0.367 175.803 176.094 0.126 0.000 1.020 2064 V CA -0.468 61.884 62.300 0.086 0.000 0.848 2064 V CB 1.970 33.829 31.823 0.061 0.000 0.990 2064 V HN 0.918 nan 8.190 nan 0.000 0.430 2065 C N 5.193 124.563 119.300 0.117 0.000 2.551 2065 C HA 0.692 5.152 4.460 -0.000 0.000 0.332 2065 C C 0.544 175.628 174.990 0.156 0.000 1.139 2065 C CA -0.367 58.741 59.018 0.151 0.000 1.328 2065 C CB 1.038 28.869 27.740 0.150 0.000 1.903 2065 C HN 1.055 nan 8.230 nan 0.000 0.459 2066 S N 3.547 119.348 115.700 0.168 0.000 2.585 2066 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 2066 S C 0.931 175.682 174.600 0.252 0.000 1.339 2066 S CA 0.478 58.770 58.200 0.153 0.000 1.028 2066 S CB 1.286 64.546 63.200 0.100 0.000 0.906 2066 S HN 1.094 nan 8.310 nan 0.000 0.528 2067 T N -1.614 113.056 114.554 0.193 0.000 2.999 2067 T HA 0.559 4.909 4.350 -0.000 0.000 0.247 2067 T C 1.171 175.969 174.700 0.164 0.000 1.012 2067 T CA 0.429 62.687 62.100 0.263 0.000 1.048 2067 T CB -0.743 68.217 68.868 0.153 0.000 1.020 2067 T HN 2.014 nan 8.240 nan 0.000 0.478 2068 G N 1.442 110.257 108.800 0.025 0.000 2.685 2068 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.387 2068 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.387 2068 G C -0.780 174.109 174.900 -0.018 0.000 1.324 2068 G CA -0.581 44.483 45.100 -0.061 0.000 0.878 2068 G HN 0.633 nan 8.290 nan 0.000 0.527 2069 I N 2.203 122.751 120.570 -0.037 0.000 2.371 2069 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 2069 I C 1.128 177.244 176.117 -0.002 0.000 1.028 2069 I CA 1.057 62.347 61.300 -0.017 0.000 1.345 2069 I CB 0.624 38.604 38.000 -0.033 0.000 1.407 2069 I HN 2.060 nan 8.210 nan 0.000 0.501 2070 G N 4.003 112.809 108.800 0.011 0.000 2.663 2070 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.686 2070 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.686 2070 G C 0.522 175.431 174.900 0.015 0.000 1.288 2070 G CA -0.450 44.657 45.100 0.013 0.000 0.836 2070 G HN 0.902 nan 8.290 nan 0.000 0.584 2071 G N 0.236 109.041 108.800 0.008 0.000 2.433 2071 G HA2 0.081 4.041 3.960 -0.000 0.000 0.216 2071 G HA3 0.081 4.041 3.960 -0.000 0.000 0.216 2071 G C 0.173 175.078 174.900 0.008 0.000 1.186 2071 G CA 2.164 47.266 45.100 0.003 0.000 0.779 2071 G HN 0.710 nan 8.290 nan 0.000 0.543 2072 P HA -0.171 nan 4.420 nan 0.000 0.214 2072 P C 2.525 179.851 177.300 0.044 0.000 1.163 2072 P CA 2.590 65.692 63.100 0.003 0.000 0.889 2072 P CB -0.307 31.391 31.700 -0.004 0.000 0.790 2073 S N -1.777 113.968 115.700 0.075 0.000 2.356 2073 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 2073 S C 1.974 176.714 174.600 0.233 0.000 1.032 2073 S CA 2.139 60.452 58.200 0.187 0.000 1.005 2073 S CB -2.074 61.187 63.200 0.101 0.000 0.867 2073 S HN 0.110 nan 8.310 nan 0.000 0.449 2074 T N 2.920 117.545 114.554 0.117 0.000 2.720 2074 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 2074 T C 2.345 177.030 174.700 -0.025 0.000 1.037 2074 T CA 1.958 64.092 62.100 0.057 0.000 1.144 2074 T CB -0.830 68.041 68.868 0.004 0.000 0.864 2074 T HN 0.807 nan 8.240 nan 0.000 0.444 2075 S N 1.139 116.825 115.700 -0.022 0.000 2.423 2075 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 2075 S C 2.071 176.651 174.600 -0.032 0.000 1.014 2075 S CA 0.645 58.826 58.200 -0.032 0.000 0.965 2075 S CB -0.737 62.523 63.200 0.101 0.000 0.785 2075 S HN 0.496 nan 8.310 nan 0.000 0.495 2076 I N 2.058 122.592 120.570 -0.060 0.000 2.163 2076 I HA -0.123 4.046 4.170 -0.000 0.000 0.240 2076 I C 3.115 179.069 176.117 -0.272 0.000 1.081 2076 I CA 1.153 62.346 61.300 -0.178 0.000 1.353 2076 I CB -0.717 37.087 38.000 -0.327 0.000 1.054 2076 I HN 0.437 nan 8.210 nan 0.000 0.407 2077 A N 0.494 123.118 122.820 -0.326 0.000 1.858 2077 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 2077 A C 2.409 179.934 177.584 -0.098 0.000 1.190 2077 A CA 1.949 53.808 52.037 -0.297 0.000 0.617 2077 A CB -1.082 17.852 19.000 -0.110 0.000 0.827 2077 A HN 0.232 nan 8.150 nan 0.000 0.443 2078 V N 0.328 120.159 119.914 -0.138 0.000 2.287 2078 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 2078 V C 2.644 178.654 176.094 -0.140 0.000 1.053 2078 V CA 2.587 64.710 62.300 -0.296 0.000 1.027 2078 V CB -0.874 30.560 31.823 -0.648 0.000 0.646 2078 V HN 0.783 nan 8.190 nan 0.000 0.447 2079 E N 0.838 120.975 120.200 -0.105 0.000 2.058 2079 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 2079 E C 2.104 178.729 176.600 0.043 0.000 0.997 2079 E CA 2.071 58.466 56.400 -0.009 0.000 0.801 2079 E CB -0.329 29.395 29.700 0.039 0.000 0.746 2079 E HN 0.680 nan 8.360 nan 0.000 0.450 2080 E N -0.185 120.028 120.200 0.021 0.000 2.107 2080 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 2080 E C 2.283 178.924 176.600 0.067 0.000 0.982 2080 E CA 0.905 57.329 56.400 0.040 0.000 0.809 2080 E CB -0.116 29.589 29.700 0.009 0.000 0.756 2080 E HN 0.311 nan 8.360 nan 0.000 0.459 2081 L N 0.616 121.901 121.223 0.105 0.000 2.083 2081 L HA -0.170 4.169 4.340 -0.000 0.000 0.209 2081 L C 2.555 179.530 176.870 0.175 0.000 1.083 2081 L CA 0.944 55.877 54.840 0.154 0.000 0.752 2081 L CB -0.386 41.834 42.059 0.269 0.000 0.899 2081 L HN 0.137 nan 8.230 nan 0.000 0.433 2082 A N -0.572 122.408 122.820 0.266 0.000 1.898 2082 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 2082 A C 2.205 179.856 177.584 0.112 0.000 1.181 2082 A CA 1.419 53.591 52.037 0.225 0.000 0.620 2082 A CB -0.451 18.680 19.000 0.220 0.000 0.819 2082 A HN 0.452 nan 8.150 nan 0.000 0.442 2083 Q N -1.077 118.777 119.800 0.090 0.000 2.181 2083 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 2083 Q C 1.617 177.647 176.000 0.050 0.000 0.980 2083 Q CA 1.133 56.974 55.803 0.063 0.000 0.862 2083 Q CB -0.230 28.544 28.738 0.060 0.000 0.905 2083 Q HN 0.474 nan 8.270 nan 0.000 0.429 2084 L N -1.646 119.607 121.223 0.050 0.000 2.395 2084 L HA 0.047 4.387 4.340 -0.000 0.000 0.218 2084 L C 1.528 178.409 176.870 0.017 0.000 1.130 2084 L CA 1.832 56.691 54.840 0.032 0.000 0.826 2084 L CB -0.134 41.943 42.059 0.031 0.000 0.941 2084 L HN 0.411 nan 8.230 nan 0.000 0.451 2085 G N -2.042 106.769 108.800 0.018 0.000 2.367 2085 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.181 2085 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.181 2085 G C 0.330 175.210 174.900 -0.033 0.000 1.000 2085 G CA -0.470 44.630 45.100 -0.001 0.000 0.693 2085 G HN 0.035 nan 8.290 nan 0.000 0.480 2086 I N 1.681 122.211 120.570 -0.067 0.000 2.668 2086 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 2086 I C 1.345 177.352 176.117 -0.183 0.000 1.168 2086 I CA 0.411 61.581 61.300 -0.217 0.000 1.424 2086 I CB 0.934 38.681 38.000 -0.421 0.000 1.377 2086 I HN 0.106 nan 8.210 nan 0.000 0.560 2087 R N 3.224 123.610 120.500 -0.191 0.000 2.316 2087 R HA 0.171 4.511 4.340 -0.000 0.000 0.201 2087 R C -0.059 176.205 176.300 -0.060 0.000 0.888 2087 R CA 0.342 56.411 56.100 -0.051 0.000 1.041 2087 R CB 0.397 30.689 30.300 -0.013 0.000 1.115 2087 R HN 0.533 nan 8.270 nan 0.000 0.559 2088 T N 1.263 115.669 114.554 -0.246 0.000 2.812 2088 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 2088 T C -0.809 173.681 174.700 -0.350 0.000 0.990 2088 T CA -0.310 61.700 62.100 -0.150 0.000 0.960 2088 T CB 1.193 70.010 68.868 -0.086 0.000 0.948 2088 T HN -0.175 nan 8.240 nan 0.000 0.438 2089 F N 2.513 122.459 119.950 -0.008 0.000 2.467 2089 F HA 0.557 5.083 4.527 -0.000 0.000 0.336 2089 F C -0.162 175.633 175.800 -0.009 0.000 1.123 2089 F CA -1.095 56.900 58.000 -0.009 0.000 0.964 2089 F CB 1.335 40.325 39.000 -0.018 0.000 1.136 2089 F HN 0.235 nan 8.300 nan 0.000 0.447 2090 L N 4.161 125.462 121.223 0.131 0.000 2.316 2090 L HA 0.521 4.861 4.340 -0.000 0.000 0.280 2090 L C -0.295 176.624 176.870 0.082 0.000 1.006 2090 L CA -0.852 54.035 54.840 0.079 0.000 0.836 2090 L CB 1.645 43.722 42.059 0.030 0.000 1.221 2090 L HN 0.493 nan 8.230 nan 0.000 0.418 2091 R N 4.360 124.903 120.500 0.071 0.000 2.202 2091 R HA 0.491 4.831 4.340 -0.000 0.000 0.334 2091 R C -0.967 175.353 176.300 0.034 0.000 1.036 2091 R CA -0.049 56.084 56.100 0.055 0.000 0.878 2091 R CB 0.704 31.029 30.300 0.042 0.000 1.067 2091 R HN 0.609 nan 8.270 nan 0.000 0.457 2092 I N 3.894 124.482 120.570 0.031 0.000 2.525 2092 I HA 0.762 4.932 4.170 -0.000 0.000 0.301 2092 I C -0.253 175.875 176.117 0.020 0.000 0.992 2092 I CA -0.156 61.156 61.300 0.020 0.000 1.162 2092 I CB 1.692 39.700 38.000 0.013 0.000 1.332 2092 I HN 0.848 nan 8.210 nan 0.000 0.458 2093 G N 3.722 112.532 108.800 0.017 0.000 2.561 2093 G HA2 0.492 4.452 3.960 -0.000 0.000 0.310 2093 G HA3 0.492 4.452 3.960 -0.000 0.000 0.310 2093 G C -1.205 173.707 174.900 0.019 0.000 1.292 2093 G CA -0.175 44.935 45.100 0.018 0.000 0.811 2093 G HN 0.608 nan 8.290 nan 0.000 0.482 2094 T N -2.646 111.922 114.554 0.024 0.000 2.932 2094 T HA 0.775 5.125 4.350 -0.000 0.000 0.289 2094 T C -0.458 174.261 174.700 0.032 0.000 1.039 2094 T CA -0.514 61.603 62.100 0.029 0.000 1.024 2094 T CB 2.128 71.016 68.868 0.034 0.000 1.090 2094 T HN 1.055 nan 8.240 nan 0.000 0.496 2095 T N -0.332 114.240 114.554 0.029 0.000 2.889 2095 T HA 0.651 5.001 4.350 -0.000 0.000 0.315 2095 T C -0.593 174.118 174.700 0.018 0.000 1.291 2095 T CA -0.457 61.657 62.100 0.022 0.000 1.028 2095 T CB 1.355 70.229 68.868 0.011 0.000 1.235 2095 T HN 1.162 nan 8.240 nan 0.000 0.491 2096 G N 1.848 110.657 108.800 0.016 0.000 2.384 2096 G HA2 0.634 4.594 3.960 -0.000 0.000 0.316 2096 G HA3 0.634 4.594 3.960 -0.000 0.000 0.316 2096 G C 0.089 174.993 174.900 0.006 0.000 1.160 2096 G CA -0.213 44.895 45.100 0.014 0.000 0.936 2096 G HN 0.993 nan 8.290 nan 0.000 0.455 2097 A N 2.348 125.154 122.820 -0.023 0.000 2.425 2097 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 2097 A C 1.169 178.714 177.584 -0.065 0.000 1.084 2097 A CA -0.294 51.700 52.037 -0.070 0.000 0.781 2097 A CB 0.169 19.111 19.000 -0.097 0.000 1.019 2097 A HN 1.269 nan 8.150 nan 0.000 0.490 2098 I N -1.880 118.625 120.570 -0.108 0.000 4.082 2098 I HA 0.230 4.400 4.170 -0.000 0.000 0.337 2098 I C -0.061 176.003 176.117 -0.089 0.000 1.352 2098 I CA -0.273 60.983 61.300 -0.072 0.000 1.097 2098 I CB 0.158 38.099 38.000 -0.099 0.000 1.048 2098 I HN 0.355 nan 8.210 nan 0.000 0.393 2099 Q N 1.930 121.626 119.800 -0.175 0.000 2.256 2099 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 2099 Q C -1.947 173.889 176.000 -0.273 0.000 0.936 2099 Q CA -1.905 53.752 55.803 -0.244 0.000 0.903 2099 Q CB 1.949 30.413 28.738 -0.457 0.000 1.263 2099 Q HN -0.022 nan 8.270 nan 0.000 0.440 2100 P HA -0.170 nan 4.420 nan 0.000 0.217 2100 P C 0.819 178.069 177.300 -0.083 0.000 1.150 2100 P CA 1.589 64.648 63.100 -0.069 0.000 0.832 2100 P CB 0.096 31.805 31.700 0.015 0.000 0.787 2101 H N -1.784 117.251 119.070 -0.059 0.000 2.495 2101 H HA 0.103 4.659 4.556 -0.000 0.000 0.287 2101 H C 0.673 175.951 175.328 -0.083 0.000 1.033 2101 H CA 0.020 56.032 56.048 -0.059 0.000 1.307 2101 H CB -1.303 28.421 29.762 -0.064 0.000 1.401 2101 H HN 0.063 nan 8.280 nan 0.000 0.555 2102 I N 2.868 123.125 120.570 -0.522 0.000 2.416 2102 I HA 0.050 4.220 4.170 -0.000 0.000 0.288 2102 I C -0.183 175.877 176.117 -0.096 0.000 1.051 2102 I CA -0.352 60.761 61.300 -0.311 0.000 1.375 2102 I CB 0.477 38.217 38.000 -0.434 0.000 1.407 2102 I HN 0.335 nan 8.210 nan 0.000 0.516 2103 N N 5.239 123.952 118.700 0.022 0.000 2.477 2103 N HA 0.334 5.074 4.740 -0.000 0.000 0.284 2103 N C -0.621 174.909 175.510 0.032 0.000 1.182 2103 N CA -0.692 52.374 53.050 0.027 0.000 0.949 2103 N CB 1.688 40.206 38.487 0.050 0.000 1.204 2103 N HN 0.170 nan 8.380 nan 0.000 0.526 2104 V N 0.865 120.795 119.914 0.027 0.000 2.450 2104 V HA 0.328 4.447 4.120 -0.000 0.000 0.281 2104 V C 1.413 177.533 176.094 0.044 0.000 1.019 2104 V CA 1.211 63.529 62.300 0.031 0.000 1.062 2104 V CB -0.215 31.624 31.823 0.026 0.000 0.979 2104 V HN 1.091 nan 8.190 nan 0.000 0.477 2105 G N 4.218 113.050 108.800 0.053 0.000 2.545 2105 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.195 2105 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.195 2105 G C -0.100 174.848 174.900 0.079 0.000 1.009 2105 G CA -0.269 44.875 45.100 0.073 0.000 0.703 2105 G HN 0.638 nan 8.290 nan 0.000 0.479 2106 D N 0.624 121.067 120.400 0.071 0.000 2.382 2106 D HA 0.475 5.115 4.640 -0.000 0.000 0.240 2106 D C 0.414 176.750 176.300 0.059 0.000 1.146 2106 D CA 0.176 54.217 54.000 0.070 0.000 0.897 2106 D CB 1.819 42.720 40.800 0.167 0.000 1.197 2106 D HN 0.209 nan 8.370 nan 0.000 0.432 2107 V N 2.489 122.412 119.914 0.015 0.000 2.483 2107 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 2107 V C -0.064 176.044 176.094 0.024 0.000 1.035 2107 V CA -0.718 61.590 62.300 0.012 0.000 0.896 2107 V CB 1.262 33.071 31.823 -0.022 0.000 0.986 2107 V HN 0.299 nan 8.190 nan 0.000 0.447 2108 L N 5.328 126.572 121.223 0.036 0.000 2.325 2108 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 2108 L C -0.728 176.154 176.870 0.020 0.000 1.004 2108 L CA -0.791 54.077 54.840 0.046 0.000 0.823 2108 L CB 1.944 44.032 42.059 0.048 0.000 1.236 2108 L HN 0.322 nan 8.230 nan 0.000 0.415 2109 V N 1.728 121.651 119.914 0.016 0.000 2.394 2109 V HA 0.309 4.429 4.120 -0.000 0.000 0.282 2109 V C 0.350 176.448 176.094 0.007 0.000 1.031 2109 V CA -0.387 61.915 62.300 0.003 0.000 0.881 2109 V CB 1.544 33.360 31.823 -0.011 0.000 0.982 2109 V HN 0.725 nan 8.190 nan 0.000 0.451 2110 T N 3.666 118.220 114.554 0.001 0.000 2.743 2110 T HA 0.232 4.582 4.350 -0.000 0.000 0.293 2110 T C 1.321 176.021 174.700 0.001 0.000 0.945 2110 T CA 0.103 62.201 62.100 -0.003 0.000 1.030 2110 T CB 1.298 70.159 68.868 -0.012 0.000 0.912 2110 T HN 0.961 nan 8.240 nan 0.000 0.483 2111 T N 1.241 115.798 114.554 0.005 0.000 2.814 2111 T HA 0.426 4.776 4.350 -0.000 0.000 0.254 2111 T C 0.825 175.532 174.700 0.012 0.000 1.037 2111 T CA 0.297 62.406 62.100 0.016 0.000 1.143 2111 T CB 0.102 68.985 68.868 0.024 0.000 0.866 2111 T HN 0.717 nan 8.240 nan 0.000 0.431 2112 A N 0.084 122.902 122.820 -0.002 0.000 2.594 2112 A HA 0.732 5.052 4.320 -0.000 0.000 0.291 2112 A C -0.958 176.607 177.584 -0.032 0.000 1.105 2112 A CA -0.848 51.184 52.037 -0.009 0.000 0.694 2112 A CB 1.655 20.650 19.000 -0.008 0.000 1.291 2112 A HN 0.273 nan 8.150 nan 0.000 0.410 2113 S N -0.484 115.193 115.700 -0.037 0.000 2.542 2113 S HA 0.576 5.046 4.470 -0.000 0.000 0.293 2113 S C -0.555 173.989 174.600 -0.093 0.000 1.089 2113 S CA -0.551 57.606 58.200 -0.071 0.000 0.961 2113 S CB 1.724 64.891 63.200 -0.055 0.000 1.062 2113 S HN 0.786 nan 8.310 nan 0.000 0.483 2114 V N 3.091 122.896 119.914 -0.181 0.000 2.470 2114 V HA 0.175 4.295 4.120 -0.000 0.000 0.276 2114 V C 0.634 176.641 176.094 -0.146 0.000 1.040 2114 V CA -0.010 62.147 62.300 -0.240 0.000 1.008 2114 V CB -0.054 31.420 31.823 -0.583 0.000 0.990 2114 V HN 0.693 nan 8.190 nan 0.000 0.477 2115 R N 5.306 125.775 120.500 -0.053 0.000 3.268 2115 R HA 0.271 4.611 4.340 -0.000 0.000 0.217 2115 R C 0.044 176.377 176.300 0.054 0.000 1.568 2115 R CA -0.070 56.039 56.100 0.015 0.000 1.322 2115 R CB -0.106 30.228 30.300 0.057 0.000 1.280 2115 R HN 0.663 nan 8.270 nan 0.000 0.667 2116 L N 2.175 123.432 121.223 0.057 0.000 2.928 2116 L HA 0.125 4.464 4.340 -0.000 0.000 0.236 2116 L C 0.285 177.245 176.870 0.150 0.000 1.290 2116 L CA -0.253 54.690 54.840 0.171 0.000 1.099 2116 L CB -0.746 41.465 42.059 0.254 0.000 1.437 2116 L HN 0.492 nan 8.230 nan 0.000 0.493 2117 D N -1.582 118.882 120.400 0.107 0.000 2.654 2117 D HA 0.335 4.975 4.640 -0.000 0.000 0.255 2117 D C 0.711 177.070 176.300 0.099 0.000 1.101 2117 D CA -0.281 53.771 54.000 0.087 0.000 1.116 2117 D CB 1.679 42.512 40.800 0.054 0.000 1.348 2117 D HN -0.072 nan 8.370 nan 0.000 0.609 2118 G N -1.049 107.797 108.800 0.076 0.000 2.720 2118 G HA2 0.239 4.199 3.960 -0.000 0.000 0.204 2118 G HA3 0.239 4.199 3.960 -0.000 0.000 0.204 2118 G C 1.315 176.260 174.900 0.076 0.000 1.113 2118 G CA 0.642 45.797 45.100 0.092 0.000 0.805 2118 G HN 0.612 nan 8.290 nan 0.000 0.536 2119 A N 1.760 124.566 122.820 -0.023 0.000 1.972 2119 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 2119 A C 2.665 180.362 177.584 0.187 0.000 1.169 2119 A CA 2.435 54.422 52.037 -0.084 0.000 0.635 2119 A CB -0.667 18.315 19.000 -0.031 0.000 0.810 2119 A HN 0.720 nan 8.150 nan 0.000 0.446 2120 S N 0.308 116.119 115.700 0.184 0.000 2.383 2120 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 2120 S C 1.699 176.448 174.600 0.249 0.000 1.030 2120 S CA 1.500 59.834 58.200 0.224 0.000 1.002 2120 S CB -0.775 62.503 63.200 0.130 0.000 0.829 2120 S HN 0.452 nan 8.310 nan 0.000 0.467 2121 L N 0.858 122.215 121.223 0.223 0.000 2.456 2121 L HA 0.012 4.351 4.340 -0.000 0.000 0.224 2121 L C 2.174 179.113 176.870 0.116 0.000 1.148 2121 L CA 0.978 55.919 54.840 0.167 0.000 0.825 2121 L CB -0.694 41.455 42.059 0.150 0.000 0.937 2121 L HN 0.497 nan 8.230 nan 0.000 0.450 2122 H N -1.866 117.163 119.070 -0.068 0.000 2.539 2122 H HA 0.063 4.619 4.556 -0.000 0.000 0.267 2122 H C 1.077 176.043 175.328 -0.604 0.000 0.982 2122 H CA 0.480 56.339 56.048 -0.315 0.000 1.146 2122 H CB 0.464 29.987 29.762 -0.398 0.000 1.382 2122 H HN 0.358 nan 8.280 nan 0.000 0.577 2123 F N -0.382 119.577 119.950 0.015 0.000 2.729 2123 F HA 0.430 4.957 4.527 -0.000 0.000 0.304 2123 F C 0.750 176.439 175.800 -0.185 0.000 1.008 2123 F CA -0.064 57.884 58.000 -0.085 0.000 1.188 2123 F CB 1.103 40.040 39.000 -0.105 0.000 0.980 2123 F HN -0.041 nan 8.300 nan 0.000 0.627 2124 A N 0.645 123.462 122.820 -0.004 0.000 2.566 2124 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 2124 A C -2.840 174.754 177.584 0.017 0.000 1.059 2124 A CA -1.425 50.532 52.037 -0.134 0.000 0.691 2124 A CB 0.728 19.400 19.000 -0.546 0.000 1.282 2124 A HN -0.172 nan 8.150 nan 0.000 0.401 2125 P HA 0.099 nan 4.420 nan 0.000 0.269 2125 P C 0.919 178.298 177.300 0.132 0.000 1.215 2125 P CA -0.197 62.951 63.100 0.079 0.000 0.780 2125 P CB 0.456 32.200 31.700 0.072 0.000 0.898 2126 M N 1.828 121.492 119.600 0.106 0.000 2.192 2126 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 2126 M C 1.576 177.950 176.300 0.123 0.000 1.071 2126 M CA 1.963 57.330 55.300 0.112 0.000 1.082 2126 M CB -1.217 31.434 32.600 0.085 0.000 1.373 2126 M HN 0.335 nan 8.290 nan 0.000 0.408 2127 E N -0.634 119.636 120.200 0.117 0.000 2.147 2127 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 2127 E C 0.381 177.054 176.600 0.121 0.000 1.005 2127 E CA 1.114 57.576 56.400 0.103 0.000 0.810 2127 E CB -0.512 29.245 29.700 0.096 0.000 0.736 2127 E HN 0.521 nan 8.360 nan 0.000 0.460 2128 F N 1.739 121.708 119.950 0.032 0.000 2.529 2128 F HA 0.114 4.641 4.527 -0.000 0.000 0.365 2128 F C -1.921 173.895 175.800 0.027 0.000 1.102 2128 F CA -2.441 55.578 58.000 0.031 0.000 1.271 2128 F CB 0.549 39.573 39.000 0.041 0.000 1.120 2128 F HN -0.103 nan 8.300 nan 0.000 0.579 2129 P HA 0.174 nan 4.420 nan 0.000 0.287 2129 P C -1.234 176.105 177.300 0.065 0.000 1.281 2129 P CA -0.426 62.613 63.100 -0.102 0.000 0.781 2129 P CB 1.280 32.852 31.700 -0.214 0.000 0.903 2130 A N 4.129 127.009 122.820 0.100 0.000 3.048 2130 A HA 0.238 4.558 4.320 -0.000 0.000 0.264 2130 A C 0.363 177.980 177.584 0.055 0.000 1.796 2130 A CA -0.285 51.817 52.037 0.108 0.000 1.445 2130 A CB -0.981 18.059 19.000 0.066 0.000 1.074 2130 A HN 0.472 nan 8.150 nan 0.000 0.621 2131 V N 1.335 121.284 119.914 0.057 0.000 2.617 2131 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 2131 V C 0.705 176.830 176.094 0.051 0.000 1.048 2131 V CA -0.127 62.193 62.300 0.033 0.000 0.964 2131 V CB 1.432 33.257 31.823 0.004 0.000 1.004 2131 V HN 0.854 nan 8.190 nan 0.000 0.466 2132 A N 4.547 127.393 122.820 0.043 0.000 2.304 2132 A HA 0.343 4.663 4.320 -0.000 0.000 0.271 2132 A C 0.211 177.838 177.584 0.071 0.000 1.091 2132 A CA -0.421 51.645 52.037 0.048 0.000 0.812 2132 A CB 0.254 19.273 19.000 0.031 0.000 1.056 2132 A HN 0.946 nan 8.150 nan 0.000 0.489 2133 D N 0.200 120.644 120.400 0.074 0.000 2.414 2133 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 2133 D C 0.664 177.031 176.300 0.111 0.000 1.129 2133 D CA -0.047 54.013 54.000 0.100 0.000 0.885 2133 D CB 0.400 41.252 40.800 0.085 0.000 1.198 2133 D HN 0.425 nan 8.370 nan 0.000 0.437 2134 F N 3.899 123.858 119.950 0.015 0.000 2.102 2134 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 2134 F C 2.057 177.863 175.800 0.009 0.000 1.105 2134 F CA 1.819 59.825 58.000 0.009 0.000 1.239 2134 F CB -0.299 38.704 39.000 0.006 0.000 0.991 2134 F HN 0.487 nan 8.300 nan 0.000 0.474 2135 A N -0.490 122.289 122.820 -0.067 0.000 1.902 2135 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 2135 A C 2.348 179.835 177.584 -0.161 0.000 1.181 2135 A CA 1.697 53.638 52.037 -0.160 0.000 0.623 2135 A CB -1.667 17.338 19.000 0.008 0.000 0.818 2135 A HN 0.582 nan 8.150 nan 0.000 0.443 2136 C N -1.005 118.248 119.300 -0.080 0.000 2.432 2136 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 2136 C C 3.054 177.990 174.990 -0.090 0.000 1.249 2136 C CA 1.580 60.563 59.018 -0.057 0.000 1.725 2136 C CB -1.508 26.230 27.740 -0.004 0.000 2.028 2136 C HN 0.652 nan 8.230 nan 0.000 0.477 2137 T N 0.553 115.038 114.554 -0.115 0.000 2.777 2137 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 2137 T C 1.786 176.374 174.700 -0.186 0.000 1.040 2137 T CA 2.084 64.112 62.100 -0.119 0.000 1.141 2137 T CB -0.589 68.229 68.868 -0.084 0.000 0.868 2137 T HN 0.593 nan 8.240 nan 0.000 0.444 2138 T N 2.246 116.595 114.554 -0.343 0.000 2.684 2138 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 2138 T C 2.419 177.001 174.700 -0.196 0.000 1.036 2138 T CA 1.324 63.212 62.100 -0.353 0.000 1.148 2138 T CB -0.634 67.882 68.868 -0.586 0.000 0.863 2138 T HN 0.453 nan 8.240 nan 0.000 0.436 2139 A N 0.974 123.695 122.820 -0.164 0.000 1.933 2139 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 2139 A C 2.318 179.856 177.584 -0.076 0.000 1.175 2139 A CA 1.162 53.140 52.037 -0.099 0.000 0.628 2139 A CB -0.820 18.134 19.000 -0.077 0.000 0.814 2139 A HN 0.482 nan 8.150 nan 0.000 0.444 2140 L N -0.719 120.458 121.223 -0.076 0.000 2.141 2140 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 2140 L C 2.396 179.232 176.870 -0.057 0.000 1.094 2140 L CA 0.840 55.647 54.840 -0.054 0.000 0.763 2140 L CB -0.263 41.770 42.059 -0.043 0.000 0.908 2140 L HN 0.271 nan 8.230 nan 0.000 0.437 2141 V N -0.858 119.013 119.914 -0.071 0.000 2.379 2141 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 2141 V C 2.183 178.239 176.094 -0.063 0.000 1.035 2141 V CA 1.250 63.510 62.300 -0.066 0.000 1.035 2141 V CB -0.225 31.558 31.823 -0.067 0.000 0.673 2141 V HN 0.352 nan 8.190 nan 0.000 0.457 2142 E N 0.393 120.553 120.200 -0.068 0.000 2.153 2142 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 2142 E C 2.229 178.800 176.600 -0.048 0.000 0.988 2142 E CA 1.239 57.605 56.400 -0.056 0.000 0.811 2142 E CB -0.237 29.428 29.700 -0.058 0.000 0.746 2142 E HN 0.590 nan 8.360 nan 0.000 0.466 2143 A N 0.831 123.622 122.820 -0.048 0.000 1.968 2143 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 2143 A C 2.273 179.831 177.584 -0.042 0.000 1.169 2143 A CA 1.269 53.283 52.037 -0.039 0.000 0.638 2143 A CB -0.319 18.661 19.000 -0.033 0.000 0.812 2143 A HN 0.292 nan 8.150 nan 0.000 0.446 2144 A N -0.123 122.666 122.820 -0.052 0.000 1.897 2144 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 2144 A C 2.102 179.640 177.584 -0.077 0.000 1.181 2144 A CA 1.779 53.776 52.037 -0.066 0.000 0.620 2144 A CB -0.375 18.583 19.000 -0.070 0.000 0.821 2144 A HN 0.485 nan 8.150 nan 0.000 0.443 2145 K N 0.341 120.702 120.400 -0.065 0.000 2.211 2145 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 2145 K C 2.132 178.701 176.600 -0.052 0.000 1.050 2145 K CA 1.469 57.719 56.287 -0.061 0.000 0.945 2145 K CB -0.111 32.359 32.500 -0.051 0.000 0.732 2145 K HN 0.612 nan 8.250 nan 0.000 0.451 2146 S N 0.490 116.163 115.700 -0.044 0.000 2.461 2146 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 2146 S C 1.683 176.264 174.600 -0.031 0.000 1.005 2146 S CA 0.611 58.791 58.200 -0.034 0.000 0.942 2146 S CB -0.403 62.781 63.200 -0.027 0.000 0.776 2146 S HN 0.496 nan 8.310 nan 0.000 0.514 2147 I N -2.436 118.110 120.570 -0.041 0.000 3.976 2147 I HA 0.590 4.760 4.170 -0.000 0.000 0.337 2147 I C 0.968 177.046 176.117 -0.066 0.000 1.359 2147 I CA 0.020 61.300 61.300 -0.033 0.000 1.098 2147 I CB -0.092 37.903 38.000 -0.010 0.000 1.027 2147 I HN 0.245 nan 8.210 nan 0.000 0.394 2148 G N 1.866 110.616 108.800 -0.083 0.000 2.326 2148 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.286 2148 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.286 2148 G C 0.072 174.865 174.900 -0.179 0.000 1.096 2148 G CA 0.043 45.082 45.100 -0.101 0.000 1.003 2148 G HN 0.978 nan 8.290 nan 0.000 0.503 2149 A N 0.188 122.885 122.820 -0.206 0.000 2.317 2149 A HA 0.843 5.163 4.320 -0.000 0.000 0.327 2149 A C 0.660 178.125 177.584 -0.199 0.000 1.178 2149 A CA 0.180 52.049 52.037 -0.280 0.000 0.817 2149 A CB 0.915 19.741 19.000 -0.289 0.000 1.189 2149 A HN 0.897 nan 8.150 nan 0.000 0.489 2150 T N 3.157 117.597 114.554 -0.190 0.000 2.775 2150 T HA 0.356 4.706 4.350 -0.000 0.000 0.281 2150 T C 0.119 174.653 174.700 -0.277 0.000 0.908 2150 T CA 0.591 62.576 62.100 -0.192 0.000 1.123 2150 T CB -0.492 68.307 68.868 -0.115 0.000 0.879 2150 T HN 0.601 nan 8.240 nan 0.000 0.547 2151 T N 4.357 118.704 114.554 -0.345 0.000 2.856 2151 T HA 0.393 4.743 4.350 -0.000 0.000 0.283 2151 T C -0.490 173.925 174.700 -0.475 0.000 1.008 2151 T CA -0.823 61.090 62.100 -0.311 0.000 0.997 2151 T CB 0.973 69.745 68.868 -0.160 0.000 0.992 2151 T HN 0.523 nan 8.240 nan 0.000 0.454 2152 H N 1.107 120.181 119.070 0.006 0.000 2.547 2152 H HA 0.513 5.069 4.556 -0.000 0.000 0.342 2152 H C -0.970 174.364 175.328 0.010 0.000 1.048 2152 H CA -0.544 55.518 56.048 0.024 0.000 1.204 2152 H CB 1.690 31.482 29.762 0.050 0.000 1.493 2152 H HN 0.273 nan 8.280 nan 0.000 0.511 2153 V N 2.663 122.646 119.914 0.115 0.000 2.384 2153 V HA 0.704 4.824 4.120 -0.000 0.000 0.287 2153 V C 0.597 176.728 176.094 0.060 0.000 1.020 2153 V CA -0.246 62.090 62.300 0.060 0.000 0.850 2153 V CB 1.189 33.028 31.823 0.028 0.000 0.987 2153 V HN 1.073 nan 8.190 nan 0.000 0.436 2154 G N 3.278 112.102 108.800 0.040 0.000 2.393 2154 G HA2 0.452 4.411 3.960 -0.000 0.000 0.264 2154 G HA3 0.452 4.411 3.960 -0.000 0.000 0.264 2154 G C -1.424 173.477 174.900 0.000 0.000 1.221 2154 G CA -0.432 44.683 45.100 0.026 0.000 0.912 2154 G HN 0.463 nan 8.290 nan 0.000 0.483 2155 V N 0.884 120.788 119.914 -0.016 0.000 2.509 2155 V HA 0.633 4.753 4.120 -0.000 0.000 0.284 2155 V C 0.190 176.231 176.094 -0.089 0.000 1.047 2155 V CA -0.157 62.115 62.300 -0.047 0.000 0.952 2155 V CB 1.331 33.127 31.823 -0.046 0.000 0.988 2155 V HN 0.741 nan 8.190 nan 0.000 0.469 2156 T N 3.544 118.031 114.554 -0.113 0.000 2.829 2156 T HA 0.643 4.992 4.350 -0.000 0.000 0.280 2156 T C -0.015 174.545 174.700 -0.234 0.000 0.999 2156 T CA -0.298 61.710 62.100 -0.152 0.000 0.983 2156 T CB 1.633 70.445 68.868 -0.094 0.000 0.968 2156 T HN 0.910 nan 8.240 nan 0.000 0.446 2157 A N 2.324 124.940 122.820 -0.340 0.000 2.302 2157 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 2157 A C 0.411 177.908 177.584 -0.145 0.000 1.235 2157 A CA -0.446 51.336 52.037 -0.425 0.000 0.876 2157 A CB 0.289 18.830 19.000 -0.765 0.000 1.133 2157 A HN 0.637 nan 8.150 nan 0.000 0.533 2158 S N 2.241 117.874 115.700 -0.112 0.000 2.448 2158 S HA 0.522 4.992 4.470 -0.000 0.000 0.320 2158 S C -0.054 174.548 174.600 0.003 0.000 1.071 2158 S CA -0.334 57.849 58.200 -0.030 0.000 1.113 2158 S CB 0.405 63.584 63.200 -0.035 0.000 0.972 2158 S HN 0.920 nan 8.310 nan 0.000 0.465 2159 S N 3.142 118.847 115.700 0.008 0.000 2.549 2159 S HA 0.382 4.852 4.470 -0.000 0.000 0.297 2159 S C 0.407 174.988 174.600 -0.031 0.000 1.115 2159 S CA -0.600 57.583 58.200 -0.028 0.000 1.059 2159 S CB 1.277 64.386 63.200 -0.151 0.000 1.046 2159 S HN 0.737 nan 8.310 nan 0.000 0.506 2160 D N 1.536 121.927 120.400 -0.015 0.000 2.347 2160 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 2160 D C 0.600 176.890 176.300 -0.016 0.000 0.985 2160 D CA 0.821 54.822 54.000 0.002 0.000 0.879 2160 D CB 0.257 41.080 40.800 0.038 0.000 0.919 2160 D HN 0.693 nan 8.370 nan 0.000 0.526 2161 T N -3.432 111.076 114.554 -0.077 0.000 2.887 2161 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 2161 T C 0.633 175.264 174.700 -0.115 0.000 1.021 2161 T CA -0.870 61.195 62.100 -0.057 0.000 1.000 2161 T CB 1.350 70.179 68.868 -0.065 0.000 1.034 2161 T HN -0.119 nan 8.240 nan 0.000 0.467 2162 F N 0.547 120.364 119.950 -0.222 0.000 2.259 2162 F HA 0.111 4.638 4.527 0.000 0.000 0.298 2162 F C 1.134 176.612 175.800 -0.538 0.000 1.088 2162 F CA 0.996 58.751 58.000 -0.409 0.000 1.358 2162 F CB -0.100 38.590 39.000 -0.518 0.000 1.040 2162 F HN 0.709 nan 8.300 nan 0.000 0.505 2163 Y N 0.229 120.507 120.300 -0.037 0.000 2.296 2163 Y HA 0.110 4.660 4.550 -0.000 0.000 0.271 2163 Y C -0.465 175.276 175.900 -0.265 0.000 1.102 2163 Y CA 0.466 58.501 58.100 -0.109 0.000 1.147 2163 Y CB -1.841 36.633 38.460 0.023 0.000 1.070 2163 Y HN -0.180 nan 8.280 nan 0.000 0.495 2164 P HA -0.063 nan 4.420 nan 0.000 0.216 2164 P C 1.524 178.521 177.300 -0.505 0.000 1.153 2164 P CA 2.090 65.054 63.100 -0.228 0.000 0.844 2164 P CB -0.188 31.446 31.700 -0.110 0.000 0.787 2165 G N 0.000 108.384 108.800 -0.694 0.000 2.509 2165 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 2165 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 2165 G C 1.318 175.684 174.900 -0.889 0.000 1.124 2165 G CA 0.307 44.648 45.100 -1.264 0.000 0.776 2165 G HN 0.381 nan 8.290 nan 0.000 0.547 2166 Q N -0.560 118.758 119.800 -0.804 0.000 2.188 2166 Q HA 0.215 4.555 4.340 -0.000 0.000 0.212 2166 Q C -0.018 175.556 176.000 -0.709 0.000 0.846 2166 Q CA -0.303 54.764 55.803 -1.226 0.000 0.989 2166 Q CB 0.484 28.435 28.738 -1.312 0.000 1.114 2166 Q HN 0.565 nan 8.270 nan 0.000 0.488 2167 E N 1.747 121.687 120.200 -0.433 0.000 2.228 2167 E HA -0.242 4.108 4.350 -0.000 0.000 0.213 2167 E C -0.917 175.495 176.600 -0.313 0.000 1.282 2167 E CA 0.151 56.366 56.400 -0.309 0.000 0.707 2167 E CB -0.314 29.346 29.700 -0.067 0.000 1.150 2167 E HN 0.338 nan 8.360 nan 0.000 0.362 2168 R N 0.224 120.541 120.500 -0.306 0.000 2.297 2168 R HA 0.202 4.542 4.340 -0.000 0.000 0.308 2168 R C 0.401 176.595 176.300 -0.176 0.000 1.029 2168 R CA -0.154 55.866 56.100 -0.133 0.000 0.929 2168 R CB 0.520 30.819 30.300 -0.000 0.000 1.046 2168 R HN 0.245 nan 8.270 nan 0.000 0.461 2169 Y N 0.144 120.475 120.300 0.052 0.000 2.524 2169 Y HA -0.045 4.505 4.550 -0.000 0.000 0.270 2169 Y C 0.865 176.787 175.900 0.036 0.000 1.094 2169 Y CA -0.099 58.025 58.100 0.040 0.000 1.276 2169 Y CB 0.512 38.988 38.460 0.026 0.000 1.130 2169 Y HN 0.559 nan 8.280 nan 0.000 0.536 2170 D N 1.725 122.238 120.400 0.189 0.000 2.597 2170 D HA 0.024 4.664 4.640 -0.000 0.000 0.228 2170 D C 0.085 176.429 176.300 0.073 0.000 1.120 2170 D CA 0.314 54.387 54.000 0.121 0.000 1.083 2170 D CB -0.485 40.383 40.800 0.115 0.000 1.116 2170 D HN 0.223 nan 8.370 nan 0.000 0.487 2171 T N -2.979 111.595 114.554 0.033 0.000 2.831 2171 T HA 0.228 4.578 4.350 -0.000 0.000 0.287 2171 T C 0.864 175.560 174.700 -0.006 0.000 1.070 2171 T CA -0.987 61.083 62.100 -0.050 0.000 1.010 2171 T CB 0.866 69.692 68.868 -0.071 0.000 1.264 2171 T HN 0.143 nan 8.240 nan 0.000 0.532 2172 Y N 1.471 121.701 120.300 -0.117 0.000 2.128 2172 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 2172 Y C 2.732 178.613 175.900 -0.032 0.000 1.154 2172 Y CA 2.745 60.802 58.100 -0.072 0.000 1.149 2172 Y CB -0.337 38.074 38.460 -0.082 0.000 0.976 2172 Y HN 0.737 nan 8.280 nan 0.000 0.505 2173 S N -1.137 114.484 115.700 -0.132 0.000 2.439 2173 S HA 0.160 4.630 4.470 -0.000 0.000 0.224 2173 S C 1.884 176.429 174.600 -0.092 0.000 1.029 2173 S CA 0.612 58.701 58.200 -0.185 0.000 0.946 2173 S CB -0.406 62.791 63.200 -0.004 0.000 0.797 2173 S HN 1.012 nan 8.310 nan 0.000 0.504 2174 G N 1.677 110.469 108.800 -0.014 0.000 2.168 2174 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 2174 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 2174 G C 0.069 175.069 174.900 0.167 0.000 0.977 2174 G CA 0.495 45.641 45.100 0.076 0.000 0.659 2174 G HN 0.864 nan 8.290 nan 0.000 0.533 2175 R N -0.438 120.123 120.500 0.101 0.000 2.604 2175 R HA 0.685 5.025 4.340 -0.000 0.000 0.287 2175 R C -1.001 175.341 176.300 0.070 0.000 0.970 2175 R CA -0.598 55.575 56.100 0.121 0.000 0.946 2175 R CB 1.698 32.040 30.300 0.071 0.000 1.127 2175 R HN 0.139 nan 8.270 nan 0.000 0.473 2176 V N 4.628 124.600 119.914 0.096 0.000 2.531 2176 V HA 0.202 4.322 4.120 -0.000 0.000 0.301 2176 V C -0.077 176.081 176.094 0.106 0.000 1.034 2176 V CA -0.886 61.423 62.300 0.015 0.000 0.865 2176 V CB 1.718 33.421 31.823 -0.199 0.000 0.995 2176 V HN 0.679 nan 8.190 nan 0.000 0.424 2177 V N 6.129 126.120 119.914 0.128 0.000 2.901 2177 V HA 0.067 4.186 4.120 -0.000 0.000 0.307 2177 V C 1.856 178.019 176.094 0.115 0.000 1.084 2177 V CA 0.792 63.169 62.300 0.128 0.000 1.184 2177 V CB 0.956 32.868 31.823 0.149 0.000 0.941 2177 V HN 0.980 nan 8.190 nan 0.000 0.493 2178 R N 3.665 124.202 120.500 0.061 0.000 2.134 2178 R HA -0.277 4.063 4.340 -0.000 0.000 0.248 2178 R C 2.173 178.455 176.300 -0.030 0.000 1.143 2178 R CA 2.670 58.784 56.100 0.023 0.000 0.957 2178 R CB -0.400 29.903 30.300 0.004 0.000 0.867 2178 R HN 0.841 nan 8.270 nan 0.000 0.441 2179 R N -0.424 120.015 120.500 -0.101 0.000 2.154 2179 R HA -0.172 4.167 4.340 -0.000 0.000 0.248 2179 R C 1.326 177.362 176.300 -0.439 0.000 1.155 2179 R CA 2.259 58.171 56.100 -0.312 0.000 0.979 2179 R CB -0.367 29.664 30.300 -0.447 0.000 0.869 2179 R HN 0.409 nan 8.270 nan 0.000 0.452 2180 F N -0.161 119.806 119.950 0.028 0.000 2.682 2180 F HA 0.336 4.863 4.527 -0.000 0.000 0.308 2180 F C 0.352 176.153 175.800 0.001 0.000 1.093 2180 F CA -0.605 57.410 58.000 0.024 0.000 1.244 2180 F CB 0.393 39.410 39.000 0.028 0.000 1.052 2180 F HN -0.261 nan 8.300 nan 0.000 0.573 2181 K N 1.263 121.750 120.400 0.145 0.000 2.402 2181 K HA 0.173 4.493 4.320 -0.000 0.000 0.285 2181 K C 1.032 177.683 176.600 0.085 0.000 1.054 2181 K CA 0.812 57.186 56.287 0.145 0.000 1.001 2181 K CB 0.282 32.858 32.500 0.127 0.000 0.946 2181 K HN 0.417 nan 8.250 nan 0.000 0.473 2182 G N 2.468 111.338 108.800 0.117 0.000 2.179 2182 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 2182 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 2182 G C 0.845 175.712 174.900 -0.054 0.000 1.010 2182 G CA 0.826 45.952 45.100 0.044 0.000 0.736 2182 G HN 0.679 nan 8.290 nan 0.000 0.513 2183 S N -1.059 114.620 115.700 -0.035 0.000 2.387 2183 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 2183 S C 2.234 176.606 174.600 -0.379 0.000 1.026 2183 S CA 1.487 59.533 58.200 -0.257 0.000 0.972 2183 S CB -0.230 63.026 63.200 0.092 0.000 0.814 2183 S HN 0.580 nan 8.310 nan 0.000 0.477 2184 M N 1.336 120.968 119.600 0.053 0.000 2.117 2184 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 2184 M C 2.455 178.787 176.300 0.053 0.000 1.065 2184 M CA 1.696 57.120 55.300 0.207 0.000 1.114 2184 M CB -0.224 32.563 32.600 0.312 0.000 1.361 2184 M HN 0.302 nan 8.290 nan 0.000 0.408 2185 E N 0.361 120.563 120.200 0.003 0.000 2.160 2185 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 2185 E C 1.607 178.169 176.600 -0.063 0.000 0.991 2185 E CA 1.499 57.891 56.400 -0.014 0.000 0.810 2185 E CB -0.008 29.684 29.700 -0.012 0.000 0.742 2185 E HN 0.670 nan 8.360 nan 0.000 0.466 2186 E N -0.828 119.260 120.200 -0.187 0.000 2.051 2186 E HA -0.142 4.208 4.350 -0.000 0.000 0.189 2186 E C 1.998 178.530 176.600 -0.113 0.000 0.979 2186 E CA 0.967 57.217 56.400 -0.249 0.000 0.803 2186 E CB -0.247 29.151 29.700 -0.503 0.000 0.761 2186 E HN 0.385 nan 8.360 nan 0.000 0.451 2187 W N 1.587 122.894 121.300 0.012 0.000 2.363 2187 W HA -0.165 4.495 4.660 -0.000 0.000 0.296 2187 W C 2.442 178.927 176.519 -0.055 0.000 1.212 2187 W CA 0.193 57.517 57.345 -0.036 0.000 1.260 2187 W CB -0.132 29.269 29.460 -0.099 0.000 1.131 2187 W HN 0.110 nan 8.180 nan 0.000 0.530 2188 Q N 0.504 120.395 119.800 0.151 0.000 2.061 2188 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 2188 Q C 2.526 178.564 176.000 0.064 0.000 0.984 2188 Q CA 1.989 57.836 55.803 0.073 0.000 0.846 2188 Q CB -0.645 28.120 28.738 0.046 0.000 0.902 2188 Q HN 0.330 nan 8.270 nan 0.000 0.421 2189 A N 0.394 123.244 122.820 0.050 0.000 1.972 2189 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 2189 A C 1.925 179.542 177.584 0.055 0.000 1.169 2189 A CA 1.308 53.367 52.037 0.038 0.000 0.635 2189 A CB -0.407 18.601 19.000 0.012 0.000 0.810 2189 A HN 0.324 nan 8.150 nan 0.000 0.446 2190 M N -1.559 118.096 119.600 0.091 0.000 2.562 2190 M HA 0.123 4.603 4.480 -0.000 0.000 0.257 2190 M C 1.365 177.715 176.300 0.085 0.000 1.099 2190 M CA 0.924 56.288 55.300 0.107 0.000 1.099 2190 M CB 0.168 32.882 32.600 0.189 0.000 1.427 2190 M HN 0.644 nan 8.290 nan 0.000 0.489 2191 G N 0.455 109.300 108.800 0.076 0.000 2.141 2191 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.231 2191 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.231 2191 G C 0.023 174.944 174.900 0.035 0.000 0.984 2191 G CA -0.282 44.851 45.100 0.056 0.000 0.660 2191 G HN 0.276 nan 8.290 nan 0.000 0.525 2192 V N 1.768 121.702 119.914 0.033 0.000 2.599 2192 V HA 0.194 4.314 4.120 -0.000 0.000 0.300 2192 V C 1.876 177.923 176.094 -0.077 0.000 1.034 2192 V CA 1.133 63.410 62.300 -0.039 0.000 1.115 2192 V CB 1.190 32.968 31.823 -0.073 0.000 0.934 2192 V HN 0.413 nan 8.190 nan 0.000 0.485 2193 M N 3.224 122.763 119.600 -0.100 0.000 2.248 2193 M HA 0.097 4.577 4.480 -0.000 0.000 0.265 2193 M C 0.606 176.808 176.300 -0.163 0.000 1.079 2193 M CA 1.063 56.293 55.300 -0.117 0.000 1.150 2193 M CB -0.013 32.543 32.600 -0.074 0.000 1.366 2193 M HN 0.940 nan 8.290 nan 0.000 0.433 2194 N N -1.644 116.935 118.700 -0.201 0.000 2.927 2194 N HA 0.183 4.923 4.740 -0.000 0.000 0.248 2194 N C -1.974 173.363 175.510 -0.287 0.000 1.443 2194 N CA -0.665 52.265 53.050 -0.200 0.000 0.870 2194 N CB 1.086 39.517 38.487 -0.094 0.000 1.444 2194 N HN -0.104 nan 8.380 nan 0.000 0.519 2195 Y N -0.101 120.142 120.300 -0.096 0.000 2.335 2195 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 2195 Y C 0.277 176.107 175.900 -0.117 0.000 0.977 2195 Y CA -0.250 57.773 58.100 -0.127 0.000 1.114 2195 Y CB 1.392 39.755 38.460 -0.160 0.000 1.182 2195 Y HN 0.759 nan 8.280 nan 0.000 0.463 2196 E N 0.264 120.509 120.200 0.074 0.000 2.433 2196 E HA 0.549 4.899 4.350 -0.000 0.000 0.264 2196 E C -0.848 175.762 176.600 0.016 0.000 0.960 2196 E CA -0.725 55.692 56.400 0.029 0.000 0.866 2196 E CB 1.228 30.938 29.700 0.017 0.000 1.615 2196 E HN 0.450 nan 8.360 nan 0.000 0.442 2197 M N -0.661 118.948 119.600 0.015 0.000 2.300 2197 M HA 0.300 4.780 4.480 -0.000 0.000 0.313 2197 M C 0.004 176.309 176.300 0.008 0.000 0.988 2197 M CA 0.278 55.584 55.300 0.010 0.000 1.012 2197 M CB 0.675 33.290 32.600 0.025 0.000 1.586 2197 M HN 0.516 nan 8.290 nan 0.000 0.562 2198 E N -0.875 119.328 120.200 0.005 0.000 2.571 2198 E HA 0.075 4.425 4.350 -0.000 0.000 0.222 2198 E C 1.782 178.373 176.600 -0.015 0.000 0.904 2198 E CA 0.467 56.867 56.400 -0.002 0.000 1.157 2198 E CB 0.391 30.094 29.700 0.006 0.000 1.158 2198 E HN 0.304 nan 8.360 nan 0.000 0.540 2199 S N 0.850 116.541 115.700 -0.014 0.000 2.355 2199 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 2199 S C 2.276 176.861 174.600 -0.025 0.000 1.031 2199 S CA 0.947 59.135 58.200 -0.021 0.000 0.993 2199 S CB -0.405 62.782 63.200 -0.020 0.000 0.859 2199 S HN 0.219 nan 8.310 nan 0.000 0.453 2200 A N 1.946 124.755 122.820 -0.018 0.000 1.892 2200 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 2200 A C 2.464 180.044 177.584 -0.007 0.000 1.188 2200 A CA 2.422 54.456 52.037 -0.005 0.000 0.631 2200 A CB -1.856 17.147 19.000 0.006 0.000 0.822 2200 A HN 0.594 nan 8.150 nan 0.000 0.447 2201 T N -0.051 114.492 114.554 -0.019 0.000 2.643 2201 T HA -0.151 4.199 4.350 -0.000 0.000 0.264 2201 T C 1.889 176.504 174.700 -0.142 0.000 1.045 2201 T CA 1.564 63.636 62.100 -0.047 0.000 1.155 2201 T CB -0.499 68.350 68.868 -0.031 0.000 0.863 2201 T HN 0.374 nan 8.240 nan 0.000 0.420 2202 L N 0.860 122.005 121.223 -0.131 0.000 2.013 2202 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 2202 L C 2.198 178.965 176.870 -0.171 0.000 1.073 2202 L CA 1.727 56.456 54.840 -0.185 0.000 0.753 2202 L CB -0.585 41.402 42.059 -0.119 0.000 0.890 2202 L HN 0.256 nan 8.230 nan 0.000 0.432 2203 L N -1.454 119.717 121.223 -0.086 0.000 2.072 2203 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 2203 L C 2.351 179.215 176.870 -0.011 0.000 1.079 2203 L CA 1.524 56.344 54.840 -0.034 0.000 0.752 2203 L CB -1.067 40.995 42.059 0.004 0.000 0.906 2203 L HN 0.300 nan 8.230 nan 0.000 0.436 2204 T N 0.669 115.214 114.554 -0.016 0.000 2.701 2204 T HA -0.221 4.129 4.350 -0.000 0.000 0.263 2204 T C 1.847 176.455 174.700 -0.153 0.000 1.040 2204 T CA 1.903 64.013 62.100 0.017 0.000 1.147 2204 T CB -0.274 68.623 68.868 0.049 0.000 0.865 2204 T HN 0.432 nan 8.240 nan 0.000 0.426 2205 M N 0.267 119.644 119.600 -0.372 0.000 2.296 2205 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 2205 M C 2.128 178.155 176.300 -0.455 0.000 1.064 2205 M CA 1.401 56.246 55.300 -0.759 0.000 1.109 2205 M CB -0.984 30.699 32.600 -1.528 0.000 1.396 2205 M HN 0.183 nan 8.290 nan 0.000 0.430 2206 C N 1.226 120.348 119.300 -0.297 0.000 2.522 2206 C HA 0.232 4.692 4.460 -0.000 0.000 0.280 2206 C C 3.264 178.235 174.990 -0.033 0.000 1.303 2206 C CA 0.888 59.811 59.018 -0.159 0.000 1.709 2206 C CB -1.000 26.668 27.740 -0.121 0.000 2.071 2206 C HN 0.756 nan 8.230 nan 0.000 0.492 2207 A N 1.092 123.928 122.820 0.026 0.000 2.019 2207 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 2207 A C 2.095 179.794 177.584 0.192 0.000 1.164 2207 A CA 2.126 54.253 52.037 0.150 0.000 0.644 2207 A CB -0.590 18.562 19.000 0.254 0.000 0.805 2207 A HN 0.712 nan 8.150 nan 0.000 0.449 2208 S N -1.918 113.793 115.700 0.019 0.000 2.577 2208 S HA 0.217 4.687 4.470 -0.000 0.000 0.219 2208 S C 0.776 175.348 174.600 -0.048 0.000 0.962 2208 S CA 0.094 58.221 58.200 -0.122 0.000 0.921 2208 S CB 0.106 62.947 63.200 -0.597 0.000 0.789 2208 S HN 0.618 nan 8.310 nan 0.000 0.497 2209 Q N 0.350 120.142 119.800 -0.013 0.000 2.084 2209 Q HA 0.335 4.675 4.340 -0.000 0.000 0.230 2209 Q C 0.660 176.682 176.000 0.037 0.000 0.806 2209 Q CA -0.005 55.803 55.803 0.009 0.000 1.083 2209 Q CB 0.965 29.696 28.738 -0.011 0.000 1.208 2209 Q HN 0.626 nan 8.270 nan 0.000 0.462 2210 G N 1.503 110.336 108.800 0.054 0.000 2.225 2210 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 2210 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 2210 G C -0.054 174.891 174.900 0.075 0.000 1.024 2210 G CA 0.391 45.531 45.100 0.066 0.000 0.784 2210 G HN 0.292 nan 8.290 nan 0.000 0.507 2211 L N -0.297 120.974 121.223 0.079 0.000 2.322 2211 L HA 0.574 4.914 4.340 -0.000 0.000 0.279 2211 L C 0.977 177.926 176.870 0.131 0.000 1.036 2211 L CA -1.048 53.870 54.840 0.129 0.000 0.807 2211 L CB 1.257 43.412 42.059 0.160 0.000 1.226 2211 L HN 0.083 nan 8.230 nan 0.000 0.433 2212 R N 2.393 122.987 120.500 0.157 0.000 2.254 2212 R HA 0.732 5.072 4.340 -0.000 0.000 0.318 2212 R C -0.655 175.749 176.300 0.173 0.000 1.031 2212 R CA -0.472 55.705 56.100 0.128 0.000 0.905 2212 R CB 1.436 31.789 30.300 0.088 0.000 1.050 2212 R HN 0.682 nan 8.270 nan 0.000 0.456 2213 A N 1.662 124.556 122.820 0.122 0.000 2.449 2213 A HA 0.779 5.099 4.320 -0.000 0.000 0.302 2213 A C -0.583 177.042 177.584 0.069 0.000 1.048 2213 A CA -0.668 51.440 52.037 0.118 0.000 0.708 2213 A CB 2.116 21.155 19.000 0.065 0.000 1.274 2213 A HN 0.760 nan 8.150 nan 0.000 0.410 2214 G N -0.141 108.696 108.800 0.062 0.000 2.569 2214 G HA2 0.659 4.619 3.960 -0.000 0.000 0.300 2214 G HA3 0.659 4.619 3.960 -0.000 0.000 0.300 2214 G C -1.096 173.821 174.900 0.028 0.000 1.269 2214 G CA -0.598 44.520 45.100 0.030 0.000 0.959 2214 G HN 0.973 nan 8.290 nan 0.000 0.478 2215 M N 1.794 121.401 119.600 0.013 0.000 2.213 2215 M HA 0.649 5.129 4.480 -0.000 0.000 0.286 2215 M C -1.696 174.608 176.300 0.005 0.000 1.008 2215 M CA -0.813 54.494 55.300 0.011 0.000 0.937 2215 M CB 1.813 34.416 32.600 0.005 0.000 1.600 2215 M HN 0.602 nan 8.290 nan 0.000 0.450 2216 V N 4.345 124.265 119.914 0.009 0.000 2.823 2216 V HA 1.053 5.173 4.120 -0.000 0.000 0.312 2216 V C -1.547 174.554 176.094 0.012 0.000 1.072 2216 V CA 0.107 62.412 62.300 0.007 0.000 0.937 2216 V CB 1.888 33.713 31.823 0.003 0.000 1.013 2216 V HN 1.169 nan 8.190 nan 0.000 0.430 2217 A N 3.740 126.569 122.820 0.014 0.000 2.574 2217 A HA 0.867 5.186 4.320 -0.000 0.000 0.297 2217 A C -0.319 177.280 177.584 0.025 0.000 1.062 2217 A CA -0.109 51.939 52.037 0.018 0.000 0.686 2217 A CB 1.719 20.729 19.000 0.016 0.000 1.285 2217 A HN 1.580 nan 8.150 nan 0.000 0.403 2218 G N 0.130 108.948 108.800 0.029 0.000 2.348 2218 G HA2 0.529 4.488 3.960 -0.000 0.000 0.312 2218 G HA3 0.529 4.488 3.960 -0.000 0.000 0.312 2218 G C -0.382 174.538 174.900 0.034 0.000 1.126 2218 G CA -0.388 44.735 45.100 0.038 0.000 0.865 2218 G HN 0.989 nan 8.290 nan 0.000 0.474 2219 V N 3.587 123.524 119.914 0.038 0.000 2.479 2219 V HA 0.054 4.174 4.120 -0.000 0.000 0.281 2219 V C 1.408 177.520 176.094 0.030 0.000 1.031 2219 V CA 0.264 62.581 62.300 0.030 0.000 1.038 2219 V CB 0.312 32.152 31.823 0.029 0.000 0.981 2219 V HN 0.740 nan 8.190 nan 0.000 0.478 2220 I N 4.628 125.215 120.570 0.028 0.000 2.685 2220 I HA 0.250 4.420 4.170 -0.000 0.000 0.251 2220 I C 0.667 176.802 176.117 0.029 0.000 1.102 2220 I CA 0.536 61.854 61.300 0.030 0.000 1.442 2220 I CB 0.209 38.231 38.000 0.037 0.000 1.194 2220 I HN 0.428 nan 8.210 nan 0.000 0.448 2221 V N -0.134 119.796 119.914 0.026 0.000 2.815 2221 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 2221 V C -0.936 175.164 176.094 0.011 0.000 1.064 2221 V CA -0.655 61.658 62.300 0.022 0.000 0.952 2221 V CB 1.629 33.468 31.823 0.027 0.000 1.020 2221 V HN 0.429 nan 8.190 nan 0.000 0.439 2222 N N 2.368 121.073 118.700 0.009 0.000 2.442 2222 N HA 0.386 5.125 4.740 -0.000 0.000 0.274 2222 N C 0.746 176.261 175.510 0.009 0.000 1.002 2222 N CA -0.649 52.400 53.050 -0.002 0.000 0.910 2222 N CB 2.047 40.526 38.487 -0.014 0.000 1.244 2222 N HN 0.708 nan 8.380 nan 0.000 0.492 2223 R N 1.022 121.533 120.500 0.017 0.000 2.073 2223 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 2223 R C 1.728 178.047 176.300 0.032 0.000 1.134 2223 R CA 2.029 58.150 56.100 0.035 0.000 0.952 2223 R CB -1.248 29.093 30.300 0.068 0.000 0.850 2223 R HN 0.739 nan 8.270 nan 0.000 0.433 2224 T N -1.335 113.231 114.554 0.020 0.000 2.962 2224 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 2224 T C 1.121 175.830 174.700 0.014 0.000 1.088 2224 T CA 0.687 62.797 62.100 0.017 0.000 1.127 2224 T CB 0.129 68.999 68.868 0.004 0.000 0.883 2224 T HN 0.223 nan 8.240 nan 0.000 0.493 2235 K N 0.027 120.414 120.400 -0.022 0.000 2.276 2235 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 2235 K C 1.058 177.621 176.600 -0.062 0.000 1.052 2235 K CA 1.210 57.477 56.287 -0.035 0.000 0.984 2235 K CB 0.124 32.605 32.500 -0.033 0.000 0.836 2235 K HN 0.543 nan 8.250 nan 0.000 0.490 2236 Q N 0.516 120.269 119.800 -0.077 0.000 2.369 2236 Q HA 0.003 4.343 4.340 -0.000 0.000 0.206 2236 Q C 1.626 177.506 176.000 -0.199 0.000 0.963 2236 Q CA 1.542 57.254 55.803 -0.151 0.000 0.894 2236 Q CB -0.354 28.297 28.738 -0.144 0.000 0.965 2236 Q HN 0.219 nan 8.270 nan 0.000 0.475 2237 T N 1.057 115.568 114.554 -0.071 0.000 2.635 2237 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 2237 T C 1.543 176.247 174.700 0.006 0.000 1.040 2237 T CA 1.454 63.560 62.100 0.011 0.000 1.156 2237 T CB -0.173 68.713 68.868 0.031 0.000 0.863 2237 T HN 0.300 nan 8.240 nan 0.000 0.430 2238 E N 1.141 121.328 120.200 -0.022 0.000 2.023 2238 E HA -0.146 4.203 4.350 -0.000 0.000 0.196 2238 E C 2.695 179.283 176.600 -0.021 0.000 1.003 2238 E CA 1.736 58.127 56.400 -0.014 0.000 0.809 2238 E CB -0.416 29.268 29.700 -0.026 0.000 0.755 2238 E HN 0.623 nan 8.360 nan 0.000 0.449 2239 S N -0.268 115.389 115.700 -0.073 0.000 2.440 2239 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 2239 S C 1.745 176.329 174.600 -0.027 0.000 1.010 2239 S CA 1.417 59.572 58.200 -0.075 0.000 0.972 2239 S CB -0.696 62.435 63.200 -0.115 0.000 0.774 2239 S HN 0.380 nan 8.310 nan 0.000 0.501 2240 H N 1.736 120.796 119.070 -0.017 0.000 2.290 2240 H HA 0.033 4.589 4.556 -0.000 0.000 0.298 2240 H C 2.634 177.951 175.328 -0.018 0.000 1.087 2240 H CA 1.260 57.297 56.048 -0.017 0.000 1.291 2240 H CB -0.358 29.395 29.762 -0.015 0.000 1.369 2240 H HN 0.583 nan 8.280 nan 0.000 0.492 2241 A N 0.400 123.294 122.820 0.124 0.000 2.019 2241 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 2241 A C 2.519 180.121 177.584 0.030 0.000 1.164 2241 A CA 1.382 53.453 52.037 0.056 0.000 0.644 2241 A CB -0.534 18.491 19.000 0.041 0.000 0.805 2241 A HN 0.223 nan 8.150 nan 0.000 0.449 2242 V N -0.136 119.791 119.914 0.022 0.000 2.379 2242 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 2242 V C 2.380 178.475 176.094 0.002 0.000 1.044 2242 V CA 2.179 64.478 62.300 -0.000 0.000 1.036 2242 V CB -0.636 31.174 31.823 -0.021 0.000 0.664 2242 V HN 0.516 nan 8.190 nan 0.000 0.453 2243 K N -0.059 120.351 120.400 0.017 0.000 2.057 2243 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 2243 K C 2.071 178.679 176.600 0.014 0.000 1.049 2243 K CA 1.611 57.909 56.287 0.019 0.000 0.931 2243 K CB -0.317 32.210 32.500 0.045 0.000 0.714 2243 K HN 0.372 nan 8.250 nan 0.000 0.440 2244 I N 0.302 120.884 120.570 0.020 0.000 2.142 2244 I HA -0.275 3.894 4.170 -0.000 0.000 0.240 2244 I C 2.314 178.428 176.117 -0.004 0.000 1.078 2244 I CA 1.006 62.308 61.300 0.003 0.000 1.343 2244 I CB -0.256 37.743 38.000 -0.001 0.000 1.046 2244 I HN -0.007 nan 8.210 nan 0.000 0.405 2245 V N 0.242 120.156 119.914 -0.000 0.000 2.759 2245 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 2245 V C 2.192 178.283 176.094 -0.006 0.000 1.080 2245 V CA 1.457 63.755 62.300 -0.003 0.000 1.101 2245 V CB 0.197 32.021 31.823 0.003 0.000 0.698 2245 V HN 0.223 nan 8.190 nan 0.000 0.477 2246 V N -0.203 119.707 119.914 -0.007 0.000 2.446 2246 V HA -0.098 4.022 4.120 -0.000 0.000 0.244 2246 V C 2.442 178.531 176.094 -0.010 0.000 1.039 2246 V CA 1.872 64.166 62.300 -0.009 0.000 1.045 2246 V CB -0.311 31.505 31.823 -0.011 0.000 0.681 2246 V HN 0.641 nan 8.190 nan 0.000 0.459 2247 E N 1.269 121.463 120.200 -0.009 0.000 2.072 2247 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 2247 E C 2.092 178.682 176.600 -0.017 0.000 0.985 2247 E CA 1.697 58.090 56.400 -0.012 0.000 0.801 2247 E CB -0.471 29.222 29.700 -0.011 0.000 0.750 2247 E HN 0.472 nan 8.360 nan 0.000 0.452 2248 A N 0.889 123.697 122.820 -0.020 0.000 1.940 2248 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 2248 A C 2.455 180.024 177.584 -0.025 0.000 1.176 2248 A CA 2.099 54.120 52.037 -0.026 0.000 0.631 2248 A CB -1.054 17.930 19.000 -0.028 0.000 0.814 2248 A HN 0.403 nan 8.150 nan 0.000 0.446 2249 A N -0.220 122.588 122.820 -0.020 0.000 1.908 2249 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 2249 A C 2.213 179.784 177.584 -0.020 0.000 1.181 2249 A CA 1.746 53.771 52.037 -0.021 0.000 0.627 2249 A CB -0.488 18.501 19.000 -0.018 0.000 0.818 2249 A HN 0.543 nan 8.150 nan 0.000 0.445 2250 R N -0.569 119.920 120.500 -0.017 0.000 2.105 2250 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 2250 R C 1.857 178.147 176.300 -0.017 0.000 1.135 2250 R CA 1.689 57.780 56.100 -0.015 0.000 0.967 2250 R CB -0.216 30.077 30.300 -0.012 0.000 0.861 2250 R HN 0.541 nan 8.270 nan 0.000 0.442 2251 R N -0.083 120.404 120.500 -0.021 0.000 2.319 2251 R HA 0.085 4.425 4.340 -0.000 0.000 0.204 2251 R C 1.026 177.312 176.300 -0.024 0.000 0.954 2251 R CA 0.370 56.456 56.100 -0.023 0.000 1.066 2251 R CB 0.297 30.579 30.300 -0.030 0.000 0.991 2251 R HN 0.214 nan 8.270 nan 0.000 0.486 2252 L N -0.270 120.939 121.223 -0.022 0.000 3.039 2252 L HA 0.257 4.597 4.340 -0.000 0.000 0.269 2252 L C 0.391 177.249 176.870 -0.019 0.000 1.169 2252 L CA -0.139 54.688 54.840 -0.021 0.000 0.986 2252 L CB 0.469 42.512 42.059 -0.026 0.000 1.377 2252 L HN 0.057 nan 8.230 nan 0.000 0.575 2253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 2253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 2253 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 2253 L HN 0.000 nan 8.230 nan 0.000 0.502