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 2oxf_1_F DATA FIRST_RESID 2004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQXXXXXXX XXXXXXXXXS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2004 S HA 0.000 nan 4.470 nan 0.000 0.327 2004 S C 0.000 174.537 174.600 -0.104 0.000 1.055 2004 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 2004 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 2005 D N 0.890 121.229 120.400 -0.101 0.000 2.348 2005 D HA 0.166 4.806 4.640 -0.000 0.000 0.211 2005 D C 0.861 177.045 176.300 -0.194 0.000 0.998 2005 D CA 1.347 55.272 54.000 -0.126 0.000 0.873 2005 D CB 0.463 41.213 40.800 -0.084 0.000 0.925 2005 D HN 0.586 nan 8.370 nan 0.000 0.524 2006 V N -3.097 116.706 119.914 -0.185 0.000 3.040 2006 V HA 0.385 4.504 4.120 -0.000 0.000 0.312 2006 V C 0.814 176.791 176.094 -0.194 0.000 1.115 2006 V CA -0.894 61.280 62.300 -0.209 0.000 0.998 2006 V CB 1.368 33.141 31.823 -0.085 0.000 1.042 2006 V HN -0.267 nan 8.190 nan 0.000 0.433 2007 F N 0.544 120.468 119.950 -0.045 0.000 2.234 2007 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 2007 F C 2.045 177.653 175.800 -0.320 0.000 1.087 2007 F CA 2.450 60.351 58.000 -0.164 0.000 1.340 2007 F CB -0.456 38.450 39.000 -0.156 0.000 1.031 2007 F HN 0.758 nan 8.300 nan 0.000 0.500 2008 H N -2.343 116.782 119.070 0.092 0.000 2.657 2008 H HA 0.264 4.820 4.556 -0.000 0.000 0.262 2008 H C 1.917 177.256 175.328 0.018 0.000 0.965 2008 H CA 0.336 56.419 56.048 0.059 0.000 1.184 2008 H CB -0.124 29.652 29.762 0.023 0.000 1.443 2008 H HN -0.013 nan 8.280 nan 0.000 0.462 2009 L N -0.113 121.143 121.223 0.055 0.000 2.395 2009 L HA 0.155 4.495 4.340 -0.000 0.000 0.218 2009 L C 1.068 178.021 176.870 0.139 0.000 1.130 2009 L CA 0.767 55.660 54.840 0.088 0.000 0.826 2009 L CB -0.212 41.849 42.059 0.004 0.000 0.941 2009 L HN 0.561 nan 8.230 nan 0.000 0.451 2010 G N 1.145 109.912 108.800 -0.055 0.000 2.198 2010 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 2010 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 2010 G C -0.146 174.778 174.900 0.040 0.000 1.042 2010 G CA 0.081 45.112 45.100 -0.114 0.000 0.791 2010 G HN 0.249 nan 8.290 nan 0.000 0.502 2011 L N -0.206 121.025 121.223 0.013 0.000 2.323 2011 L HA 0.863 5.202 4.340 -0.000 0.000 0.265 2011 L C 0.770 177.632 176.870 -0.013 0.000 1.012 2011 L CA -0.550 54.301 54.840 0.018 0.000 0.820 2011 L CB 2.377 44.455 42.059 0.031 0.000 1.334 2011 L HN 0.363 nan 8.230 nan 0.000 0.427 2012 T N -2.919 111.629 114.554 -0.010 0.000 2.940 2012 T HA 0.398 4.748 4.350 -0.000 0.000 0.288 2012 T C 0.619 175.309 174.700 -0.016 0.000 1.045 2012 T CA -0.811 61.275 62.100 -0.022 0.000 1.018 2012 T CB 2.001 70.857 68.868 -0.021 0.000 1.151 2012 T HN 0.457 nan 8.240 nan 0.000 0.529 2013 K N 0.702 121.090 120.400 -0.021 0.000 2.063 2013 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 2013 K C 2.191 178.783 176.600 -0.012 0.000 1.048 2013 K CA 1.721 57.998 56.287 -0.016 0.000 0.928 2013 K CB -0.537 31.952 32.500 -0.019 0.000 0.713 2013 K HN 0.711 nan 8.250 nan 0.000 0.442 2014 N N 0.947 119.640 118.700 -0.013 0.000 2.149 2014 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 2014 N C 1.074 176.580 175.510 -0.008 0.000 1.019 2014 N CA 1.543 54.587 53.050 -0.011 0.000 0.857 2014 N CB -0.062 38.418 38.487 -0.011 0.000 0.997 2014 N HN 0.116 nan 8.380 nan 0.000 0.426 2015 D N 0.013 120.409 120.400 -0.006 0.000 2.182 2015 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 2015 D C 1.668 177.970 176.300 0.002 0.000 0.986 2015 D CA 0.702 54.701 54.000 -0.002 0.000 0.847 2015 D CB -0.090 40.712 40.800 0.004 0.000 0.942 2015 D HN 0.416 nan 8.370 nan 0.000 0.467 2016 L N -0.103 121.120 121.223 0.000 0.000 2.313 2016 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 2016 L C 0.588 177.456 176.870 -0.003 0.000 1.119 2016 L CA 0.428 55.267 54.840 -0.000 0.000 0.809 2016 L CB -0.389 41.665 42.059 -0.008 0.000 0.933 2016 L HN 0.074 nan 8.230 nan 0.000 0.449 2017 Q N 0.005 119.802 119.800 -0.005 0.000 2.434 2017 Q HA -0.280 4.060 4.340 -0.000 0.000 0.299 2017 Q C 1.035 177.029 176.000 -0.008 0.000 1.286 2017 Q CA 0.348 56.148 55.803 -0.005 0.000 0.872 2017 Q CB -1.739 26.998 28.738 -0.002 0.000 1.193 2017 Q HN 0.735 nan 8.270 nan 0.000 0.466 2018 G N -2.101 106.692 108.800 -0.012 0.000 2.157 2018 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 2018 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 2018 G C 0.273 175.159 174.900 -0.023 0.000 0.979 2018 G CA 0.112 45.202 45.100 -0.016 0.000 0.650 2018 G HN 1.118 nan 8.290 nan 0.000 0.529 2019 A N -0.283 122.522 122.820 -0.025 0.000 2.531 2019 A HA 0.557 4.876 4.320 -0.000 0.000 0.236 2019 A C 1.059 178.607 177.584 -0.061 0.000 1.062 2019 A CA 1.381 53.395 52.037 -0.039 0.000 0.760 2019 A CB 0.210 19.190 19.000 -0.035 0.000 0.995 2019 A HN 0.576 nan 8.150 nan 0.000 0.501 2020 Q N 0.659 120.411 119.800 -0.079 0.000 2.164 2020 Q HA 0.330 4.670 4.340 -0.000 0.000 0.226 2020 Q C -0.632 175.264 176.000 -0.174 0.000 0.813 2020 Q CA 0.005 55.745 55.803 -0.106 0.000 0.978 2020 Q CB 0.759 29.453 28.738 -0.072 0.000 1.149 2020 Q HN 0.714 nan 8.270 nan 0.000 0.489 2021 L N 0.589 121.707 121.223 -0.174 0.000 2.408 2021 L HA 0.824 5.163 4.340 -0.000 0.000 0.268 2021 L C -1.778 174.958 176.870 -0.224 0.000 0.986 2021 L CA -0.643 54.061 54.840 -0.226 0.000 0.820 2021 L CB 1.773 43.750 42.059 -0.136 0.000 1.303 2021 L HN -0.069 nan 8.230 nan 0.000 0.411 2022 A N 5.448 128.074 122.820 -0.323 0.000 2.386 2022 A HA 0.759 5.078 4.320 -0.000 0.000 0.311 2022 A C -1.066 176.481 177.584 -0.063 0.000 1.068 2022 A CA -0.578 51.354 52.037 -0.174 0.000 0.743 2022 A CB 1.224 20.118 19.000 -0.177 0.000 1.258 2022 A HN 0.659 nan 8.150 nan 0.000 0.429 2023 I N 2.214 122.785 120.570 0.002 0.000 2.336 2023 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 2023 I C -0.325 175.836 176.117 0.073 0.000 0.991 2023 I CA -0.738 60.581 61.300 0.033 0.000 1.227 2023 I CB 1.836 39.839 38.000 0.006 0.000 1.366 2023 I HN 0.433 nan 8.210 nan 0.000 0.466 2024 V N 5.227 125.200 119.914 0.098 0.000 2.266 2024 V HA 0.474 4.594 4.120 -0.000 0.000 0.266 2024 V C -2.528 173.607 176.094 0.069 0.000 1.036 2024 V CA -1.681 60.686 62.300 0.111 0.000 0.828 2024 V CB 0.166 32.087 31.823 0.163 0.000 1.081 2024 V HN 0.471 nan 8.190 nan 0.000 0.449 2025 P HA 0.350 nan 4.420 nan 0.000 0.293 2025 P C 1.030 178.351 177.300 0.035 0.000 1.304 2025 P CA 0.249 63.365 63.100 0.028 0.000 0.767 2025 P CB 1.661 33.367 31.700 0.010 0.000 1.247 2026 G N -0.704 108.108 108.800 0.019 0.000 2.426 2026 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.214 2026 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.214 2026 G C 0.236 175.147 174.900 0.018 0.000 1.156 2026 G CA 0.274 45.384 45.100 0.016 0.000 0.802 2026 G HN 0.694 nan 8.290 nan 0.000 0.534 2027 D N -0.864 119.546 120.400 0.016 0.000 2.419 2027 D HA 0.304 4.944 4.640 -0.000 0.000 0.234 2027 D C -2.466 173.847 176.300 0.021 0.000 1.014 2027 D CA -1.727 52.282 54.000 0.014 0.000 0.919 2027 D CB 2.322 43.129 40.800 0.011 0.000 1.366 2027 D HN -0.165 nan 8.370 nan 0.000 0.490 2028 P HA -0.092 nan 4.420 nan 0.000 0.218 2028 P C 0.887 178.199 177.300 0.020 0.000 1.149 2028 P CA 1.203 64.337 63.100 0.056 0.000 0.817 2028 P CB 0.367 32.114 31.700 0.079 0.000 0.785 2029 E N -0.690 119.513 120.200 0.005 0.000 2.077 2029 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 2029 E C 2.144 178.709 176.600 -0.058 0.000 0.989 2029 E CA 1.065 57.454 56.400 -0.018 0.000 0.800 2029 E CB -0.549 29.145 29.700 -0.010 0.000 0.746 2029 E HN 0.131 nan 8.360 nan 0.000 0.452 2030 R N 0.108 120.579 120.500 -0.048 0.000 2.115 2030 R HA -0.052 4.287 4.340 -0.000 0.000 0.226 2030 R C 1.978 178.211 176.300 -0.112 0.000 1.100 2030 R CA 0.649 56.710 56.100 -0.065 0.000 0.980 2030 R CB -0.054 30.225 30.300 -0.035 0.000 0.875 2030 R HN 0.053 nan 8.270 nan 0.000 0.445 2031 V N 1.124 120.971 119.914 -0.111 0.000 2.287 2031 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 2031 V C 2.233 178.055 176.094 -0.454 0.000 1.053 2031 V CA 2.327 64.515 62.300 -0.187 0.000 1.027 2031 V CB -0.525 31.251 31.823 -0.078 0.000 0.646 2031 V HN 0.478 nan 8.190 nan 0.000 0.447 2032 E N -0.066 119.831 120.200 -0.506 0.000 2.077 2032 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 2032 E C 2.240 178.528 176.600 -0.519 0.000 0.989 2032 E CA 1.395 57.318 56.400 -0.795 0.000 0.800 2032 E CB -0.028 29.415 29.700 -0.428 0.000 0.746 2032 E HN 0.580 nan 8.360 nan 0.000 0.452 2033 K N 0.077 120.303 120.400 -0.290 0.000 2.057 2033 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 2033 K C 2.086 178.578 176.600 -0.181 0.000 1.049 2033 K CA 1.386 57.559 56.287 -0.191 0.000 0.931 2033 K CB -0.065 32.363 32.500 -0.120 0.000 0.714 2033 K HN 0.198 nan 8.250 nan 0.000 0.440 2034 I N 0.721 121.177 120.570 -0.190 0.000 2.202 2034 I HA -0.247 3.922 4.170 -0.000 0.000 0.242 2034 I C 2.445 178.462 176.117 -0.166 0.000 1.091 2034 I CA 1.051 62.265 61.300 -0.143 0.000 1.368 2034 I CB -0.356 37.577 38.000 -0.112 0.000 1.058 2034 I HN 0.136 nan 8.210 nan 0.000 0.410 2035 A N 0.844 123.494 122.820 -0.284 0.000 1.940 2035 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 2035 A C 2.509 179.990 177.584 -0.172 0.000 1.176 2035 A CA 1.843 53.731 52.037 -0.249 0.000 0.631 2035 A CB -0.875 17.832 19.000 -0.488 0.000 0.814 2035 A HN 0.436 nan 8.150 nan 0.000 0.446 2036 A N -0.469 122.217 122.820 -0.224 0.000 2.076 2036 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 2036 A C 1.951 179.498 177.584 -0.062 0.000 1.160 2036 A CA 1.319 53.284 52.037 -0.120 0.000 0.653 2036 A CB -0.514 18.411 19.000 -0.125 0.000 0.801 2036 A HN 0.497 nan 8.150 nan 0.000 0.455 2037 L N -1.538 119.646 121.223 -0.066 0.000 2.492 2037 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 2037 L C 1.139 177.996 176.870 -0.021 0.000 1.132 2037 L CA 0.114 54.932 54.840 -0.036 0.000 0.850 2037 L CB -0.338 41.700 42.059 -0.035 0.000 0.966 2037 L HN 0.437 nan 8.230 nan 0.000 0.454 2038 M N -1.314 118.275 119.600 -0.019 0.000 2.792 2038 M HA 0.277 4.757 4.480 -0.000 0.000 0.294 2038 M C -0.589 175.719 176.300 0.014 0.000 1.215 2038 M CA -0.782 54.517 55.300 -0.002 0.000 0.883 2038 M CB 1.271 33.871 32.600 0.000 0.000 1.620 2038 M HN -0.185 nan 8.290 nan 0.000 0.511 2039 D N 1.060 121.471 120.400 0.019 0.000 2.283 2039 D HA 0.181 4.821 4.640 -0.000 0.000 0.248 2039 D C -0.434 175.891 176.300 0.042 0.000 1.072 2039 D CA 0.032 54.048 54.000 0.026 0.000 0.929 2039 D CB 0.745 41.555 40.800 0.018 0.000 1.182 2039 D HN 0.419 nan 8.370 nan 0.000 0.433 2040 K N -0.283 120.145 120.400 0.047 0.000 3.311 2040 K HA -0.142 4.178 4.320 -0.000 0.000 0.270 2040 K C -2.293 174.364 176.600 0.094 0.000 0.927 2040 K CA 0.098 56.420 56.287 0.058 0.000 0.706 2040 K CB -1.380 31.145 32.500 0.041 0.000 1.418 2040 K HN 0.363 nan 8.250 nan 0.000 0.459 2041 P HA 0.147 nan 4.420 nan 0.000 0.276 2041 P C -0.349 177.122 177.300 0.285 0.000 1.230 2041 P CA -0.114 63.142 63.100 0.261 0.000 0.776 2041 P CB 1.313 33.186 31.700 0.289 0.000 0.888 2042 V N 3.794 123.860 119.914 0.254 0.000 2.668 2042 V HA 0.254 4.373 4.120 -0.000 0.000 0.304 2042 V C 0.310 176.201 176.094 -0.337 0.000 1.071 2042 V CA -0.866 61.412 62.300 -0.036 0.000 0.894 2042 V CB 2.091 33.893 31.823 -0.034 0.000 1.008 2042 V HN 0.485 nan 8.190 nan 0.000 0.425 2043 K N 3.512 123.318 120.400 -0.990 0.000 2.368 2043 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 2043 K C 0.288 176.541 176.600 -0.579 0.000 1.035 2043 K CA -0.197 55.248 56.287 -1.403 0.000 0.973 2043 K CB 0.798 32.331 32.500 -1.611 0.000 0.957 2043 K HN 0.654 nan 8.250 nan 0.000 0.474 2044 L N 2.617 123.617 121.223 -0.371 0.000 2.362 2044 L HA 0.343 4.683 4.340 -0.000 0.000 0.204 2044 L C 0.443 177.254 176.870 -0.099 0.000 1.060 2044 L CA 0.043 54.791 54.840 -0.153 0.000 0.827 2044 L CB 0.393 42.425 42.059 -0.044 0.000 1.027 2044 L HN 0.731 nan 8.230 nan 0.000 0.474 2045 A N -1.067 121.705 122.820 -0.081 0.000 2.597 2045 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 2045 A C -1.197 176.349 177.584 -0.062 0.000 1.057 2045 A CA -0.297 51.719 52.037 -0.036 0.000 0.674 2045 A CB 1.667 20.754 19.000 0.144 0.000 1.278 2045 A HN -0.160 nan 8.150 nan 0.000 0.416 2046 S N 0.707 116.253 115.700 -0.257 0.000 2.750 2046 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 2046 S C -1.786 172.559 174.600 -0.424 0.000 1.165 2046 S CA -0.456 57.636 58.200 -0.180 0.000 1.047 2046 S CB 0.303 63.437 63.200 -0.111 0.000 1.056 2046 S HN 0.712 nan 8.310 nan 0.000 0.481 2047 H N 4.116 123.271 119.070 0.141 0.000 2.840 2047 H HA 0.499 5.055 4.556 -0.000 0.000 0.340 2047 H C 0.589 176.002 175.328 0.142 0.000 1.004 2047 H CA -0.539 55.597 56.048 0.147 0.000 1.288 2047 H CB 1.382 31.260 29.762 0.193 0.000 1.607 2047 H HN 0.743 nan 8.280 nan 0.000 0.522 2048 R N 0.952 121.540 120.500 0.147 0.000 3.750 2048 R HA -0.307 4.033 4.340 -0.000 0.000 0.495 2048 R C 0.749 176.957 176.300 -0.154 0.000 0.241 2048 R CA 1.667 57.767 56.100 -0.000 0.000 1.551 2048 R CB -0.750 29.562 30.300 0.021 0.000 0.956 2048 R HN 0.560 nan 8.270 nan 0.000 0.584 2049 E N 0.600 120.512 120.200 -0.480 0.000 2.472 2049 E HA 0.017 4.366 4.350 -0.000 0.000 0.200 2049 E C -0.156 176.158 176.600 -0.476 0.000 1.046 2049 E CA 0.805 56.861 56.400 -0.573 0.000 0.871 2049 E CB 0.000 29.204 29.700 -0.826 0.000 0.806 2049 E HN 0.191 nan 8.360 nan 0.000 0.533 2050 F N 0.319 120.333 119.950 0.106 0.000 2.293 2050 F HA 0.314 4.841 4.527 -0.001 0.000 0.370 2050 F C 0.019 175.894 175.800 0.126 0.000 1.090 2050 F CA -0.819 57.252 58.000 0.119 0.000 1.133 2050 F CB 1.261 40.347 39.000 0.143 0.000 1.360 2050 F HN -0.366 nan 8.300 nan 0.000 0.489 2051 T N 1.978 116.684 114.554 0.255 0.000 2.758 2051 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 2051 T C -0.199 174.674 174.700 0.290 0.000 0.981 2051 T CA -0.758 61.478 62.100 0.226 0.000 0.965 2051 T CB 1.057 70.046 68.868 0.202 0.000 0.927 2051 T HN 0.530 nan 8.240 nan 0.000 0.448 2052 S N 2.275 118.133 115.700 0.264 0.000 2.513 2052 S HA 0.800 5.270 4.470 -0.000 0.000 0.299 2052 S C -1.494 173.288 174.600 0.304 0.000 1.087 2052 S CA -1.015 57.355 58.200 0.283 0.000 1.012 2052 S CB 1.290 64.604 63.200 0.189 0.000 1.044 2052 S HN 0.641 nan 8.310 nan 0.000 0.485 2053 W N 0.872 122.196 121.300 0.040 0.000 2.882 2053 W HA 0.679 5.338 4.660 -0.001 0.000 0.345 2053 W C 0.236 176.765 176.519 0.018 0.000 1.125 2053 W CA -0.932 56.428 57.345 0.026 0.000 1.167 2053 W CB 1.693 31.165 29.460 0.020 0.000 1.431 2053 W HN 0.773 nan 8.180 nan 0.000 0.543 2054 R N 1.347 121.990 120.500 0.238 0.000 2.664 2054 R HA 0.896 5.235 4.340 -0.000 0.000 0.286 2054 R C -0.651 175.747 176.300 0.164 0.000 0.967 2054 R CA -0.324 55.864 56.100 0.145 0.000 0.933 2054 R CB 1.500 31.843 30.300 0.072 0.000 1.146 2054 R HN 0.662 nan 8.270 nan 0.000 0.468 2055 A N 2.530 125.413 122.820 0.106 0.000 2.534 2055 A HA 0.535 4.855 4.320 -0.000 0.000 0.300 2055 A C -1.649 175.963 177.584 0.046 0.000 1.223 2055 A CA -0.775 51.314 52.037 0.087 0.000 0.666 2055 A CB 1.658 20.709 19.000 0.086 0.000 1.316 2055 A HN 0.719 nan 8.150 nan 0.000 0.468 2056 E N -0.355 119.865 120.200 0.033 0.000 2.314 2056 E HA 0.613 4.963 4.350 -0.000 0.000 0.272 2056 E C -1.808 174.797 176.600 0.008 0.000 0.884 2056 E CA -0.455 55.955 56.400 0.017 0.000 0.753 2056 E CB 2.463 32.172 29.700 0.016 0.000 1.213 2056 E HN 0.462 nan 8.360 nan 0.000 0.432 2057 L N 2.606 123.829 121.223 0.000 0.000 2.381 2057 L HA 0.322 4.662 4.340 -0.000 0.000 0.274 2057 L C -0.806 176.061 176.870 -0.006 0.000 0.988 2057 L CA -0.681 54.157 54.840 -0.005 0.000 0.824 2057 L CB 1.530 43.583 42.059 -0.011 0.000 1.263 2057 L HN 0.568 nan 8.230 nan 0.000 0.410 2058 D N 3.140 123.537 120.400 -0.005 0.000 2.708 2058 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 2058 D C 1.163 177.460 176.300 -0.005 0.000 1.146 2058 D CA 1.657 55.653 54.000 -0.006 0.000 0.662 2058 D CB -0.863 39.932 40.800 -0.009 0.000 1.059 2058 D HN 1.087 nan 8.370 nan 0.000 0.428 2059 G N -1.000 107.799 108.800 -0.002 0.000 2.184 2059 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 2059 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 2059 G C 0.259 175.157 174.900 -0.003 0.000 0.975 2059 G CA 0.771 45.870 45.100 -0.001 0.000 0.642 2059 G HN 0.512 nan 8.290 nan 0.000 0.536 2060 K N 0.460 120.857 120.400 -0.005 0.000 2.221 2060 K HA 0.721 5.041 4.320 -0.000 0.000 0.258 2060 K C 0.466 177.062 176.600 -0.007 0.000 0.944 2060 K CA -0.174 56.108 56.287 -0.008 0.000 0.823 2060 K CB 2.011 34.503 32.500 -0.014 0.000 1.113 2060 K HN 0.464 nan 8.250 nan 0.000 0.431 2061 A N 2.190 125.006 122.820 -0.007 0.000 2.462 2061 A HA 0.371 4.691 4.320 -0.000 0.000 0.243 2061 A C -0.268 177.309 177.584 -0.011 0.000 1.076 2061 A CA -0.169 51.867 52.037 -0.002 0.000 0.773 2061 A CB 0.327 19.326 19.000 -0.001 0.000 1.010 2061 A HN 0.425 nan 8.150 nan 0.000 0.493 2062 V N 3.512 123.425 119.914 -0.002 0.000 2.841 2062 V HA 0.381 4.501 4.120 -0.000 0.000 0.310 2062 V C -0.577 175.524 176.094 0.012 0.000 1.090 2062 V CA -0.656 61.636 62.300 -0.013 0.000 0.930 2062 V CB 1.920 33.735 31.823 -0.013 0.000 1.014 2062 V HN 0.759 nan 8.190 nan 0.000 0.425 2063 I N 3.505 124.075 120.570 -0.001 0.000 2.525 2063 I HA 0.570 4.740 4.170 -0.000 0.000 0.301 2063 I C -0.344 175.804 176.117 0.051 0.000 0.992 2063 I CA -0.597 60.727 61.300 0.040 0.000 1.162 2063 I CB 1.974 39.989 38.000 0.026 0.000 1.332 2063 I HN 0.276 nan 8.210 nan 0.000 0.458 2064 V N 4.668 124.643 119.914 0.102 0.000 2.487 2064 V HA 0.474 4.593 4.120 -0.000 0.000 0.298 2064 V C -0.487 175.695 176.094 0.148 0.000 1.028 2064 V CA -0.503 61.850 62.300 0.088 0.000 0.860 2064 V CB 2.115 33.956 31.823 0.030 0.000 0.991 2064 V HN 0.907 nan 8.190 nan 0.000 0.427 2065 C N 4.629 124.013 119.300 0.140 0.000 2.701 2065 C HA 0.692 5.151 4.460 -0.000 0.000 0.336 2065 C C 0.469 175.566 174.990 0.179 0.000 1.123 2065 C CA -0.348 58.782 59.018 0.186 0.000 1.326 2065 C CB 1.240 29.092 27.740 0.187 0.000 1.833 2065 C HN 1.079 nan 8.230 nan 0.000 0.473 2066 S N 3.234 119.050 115.700 0.193 0.000 2.585 2066 S HA 0.359 4.829 4.470 -0.000 0.000 0.273 2066 S C 0.939 175.682 174.600 0.239 0.000 1.339 2066 S CA 0.424 58.719 58.200 0.159 0.000 1.028 2066 S CB 1.277 64.542 63.200 0.108 0.000 0.906 2066 S HN 1.066 nan 8.310 nan 0.000 0.528 2067 T N -1.384 113.270 114.554 0.166 0.000 3.014 2067 T HA 0.521 4.871 4.350 -0.000 0.000 0.250 2067 T C 1.223 175.993 174.700 0.116 0.000 1.060 2067 T CA 0.328 62.555 62.100 0.213 0.000 1.040 2067 T CB -0.902 68.033 68.868 0.112 0.000 0.971 2067 T HN 1.877 nan 8.240 nan 0.000 0.497 2068 G N 1.891 110.686 108.800 -0.008 0.000 2.693 2068 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.226 2068 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.226 2068 G C -0.656 174.222 174.900 -0.036 0.000 1.354 2068 G CA -0.404 44.648 45.100 -0.080 0.000 0.873 2068 G HN 0.496 nan 8.290 nan 0.000 0.562 2069 I N 2.480 123.023 120.570 -0.046 0.000 2.315 2069 I HA 0.556 4.726 4.170 -0.000 0.000 0.291 2069 I C 1.165 177.251 176.117 -0.051 0.000 1.006 2069 I CA 1.289 62.563 61.300 -0.044 0.000 1.265 2069 I CB -0.213 37.775 38.000 -0.021 0.000 1.387 2069 I HN 2.243 nan 8.210 nan 0.000 0.475 2070 G N 4.415 113.173 108.800 -0.069 0.000 2.662 2070 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 2070 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 2070 G C 0.637 175.508 174.900 -0.049 0.000 1.271 2070 G CA -0.423 44.635 45.100 -0.070 0.000 0.816 2070 G HN 0.888 nan 8.290 nan 0.000 0.608 2071 G N 0.147 108.915 108.800 -0.053 0.000 2.440 2071 G HA2 0.040 4.000 3.960 -0.000 0.000 0.218 2071 G HA3 0.040 4.000 3.960 -0.000 0.000 0.218 2071 G C 0.127 175.011 174.900 -0.026 0.000 1.154 2071 G CA 2.234 47.309 45.100 -0.041 0.000 0.767 2071 G HN 0.695 nan 8.290 nan 0.000 0.552 2072 P HA -0.099 nan 4.420 nan 0.000 0.214 2072 P C 2.478 179.785 177.300 0.012 0.000 1.162 2072 P CA 2.325 65.405 63.100 -0.033 0.000 0.879 2072 P CB -0.213 31.459 31.700 -0.047 0.000 0.786 2073 S N -1.805 113.916 115.700 0.035 0.000 2.383 2073 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 2073 S C 1.952 176.665 174.600 0.187 0.000 1.026 2073 S CA 1.804 60.085 58.200 0.135 0.000 0.981 2073 S CB -2.033 61.206 63.200 0.066 0.000 0.818 2073 S HN 0.083 nan 8.310 nan 0.000 0.472 2074 T N 3.127 117.731 114.554 0.083 0.000 2.699 2074 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 2074 T C 2.321 177.007 174.700 -0.025 0.000 1.036 2074 T CA 1.925 64.047 62.100 0.038 0.000 1.147 2074 T CB -0.792 68.062 68.868 -0.022 0.000 0.862 2074 T HN 0.798 nan 8.240 nan 0.000 0.446 2075 S N 1.138 116.829 115.700 -0.015 0.000 2.399 2075 S HA -0.022 4.447 4.470 -0.000 0.000 0.231 2075 S C 2.065 176.648 174.600 -0.028 0.000 1.022 2075 S CA 0.731 58.925 58.200 -0.009 0.000 0.983 2075 S CB -0.719 62.574 63.200 0.155 0.000 0.803 2075 S HN 0.516 nan 8.310 nan 0.000 0.480 2076 I N 2.138 122.674 120.570 -0.056 0.000 2.202 2076 I HA -0.088 4.082 4.170 -0.000 0.000 0.242 2076 I C 3.132 179.087 176.117 -0.270 0.000 1.091 2076 I CA 1.065 62.258 61.300 -0.179 0.000 1.368 2076 I CB -0.739 37.065 38.000 -0.326 0.000 1.058 2076 I HN 0.422 nan 8.210 nan 0.000 0.410 2077 A N 0.501 123.145 122.820 -0.293 0.000 1.908 2077 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 2077 A C 2.418 179.929 177.584 -0.121 0.000 1.181 2077 A CA 1.979 53.851 52.037 -0.275 0.000 0.627 2077 A CB -1.002 17.977 19.000 -0.036 0.000 0.818 2077 A HN 0.254 nan 8.150 nan 0.000 0.445 2078 V N 0.001 119.811 119.914 -0.172 0.000 2.307 2078 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 2078 V C 2.607 178.577 176.094 -0.207 0.000 1.045 2078 V CA 2.353 64.442 62.300 -0.352 0.000 1.024 2078 V CB -0.729 30.697 31.823 -0.662 0.000 0.651 2078 V HN 0.746 nan 8.190 nan 0.000 0.449 2079 E N 1.020 121.139 120.200 -0.135 0.000 2.058 2079 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 2079 E C 2.085 178.694 176.600 0.016 0.000 0.997 2079 E CA 2.037 58.419 56.400 -0.031 0.000 0.801 2079 E CB -0.307 29.409 29.700 0.027 0.000 0.746 2079 E HN 0.674 nan 8.360 nan 0.000 0.450 2080 E N -0.190 120.004 120.200 -0.010 0.000 2.106 2080 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 2080 E C 2.285 178.905 176.600 0.033 0.000 0.984 2080 E CA 0.965 57.366 56.400 0.001 0.000 0.806 2080 E CB -0.133 29.544 29.700 -0.039 0.000 0.750 2080 E HN 0.305 nan 8.360 nan 0.000 0.458 2081 L N 0.611 121.883 121.223 0.080 0.000 2.083 2081 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 2081 L C 2.574 179.552 176.870 0.179 0.000 1.083 2081 L CA 0.910 55.840 54.840 0.150 0.000 0.752 2081 L CB -0.413 41.819 42.059 0.288 0.000 0.899 2081 L HN 0.140 nan 8.230 nan 0.000 0.433 2082 A N -0.551 122.426 122.820 0.261 0.000 1.902 2082 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 2082 A C 2.209 179.849 177.584 0.092 0.000 1.181 2082 A CA 1.536 53.698 52.037 0.209 0.000 0.623 2082 A CB -0.460 18.651 19.000 0.186 0.000 0.818 2082 A HN 0.473 nan 8.150 nan 0.000 0.443 2083 Q N -0.688 119.149 119.800 0.062 0.000 2.170 2083 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 2083 Q C 1.667 177.674 176.000 0.012 0.000 0.976 2083 Q CA 1.251 57.070 55.803 0.026 0.000 0.858 2083 Q CB -0.256 28.486 28.738 0.006 0.000 0.907 2083 Q HN 0.695 nan 8.270 nan 0.000 0.433 2084 L N -1.537 119.696 121.223 0.017 0.000 2.558 2084 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 2084 L C 1.200 178.069 176.870 -0.001 0.000 1.128 2084 L CA 0.547 55.388 54.840 0.002 0.000 0.868 2084 L CB 0.314 42.375 42.059 0.003 0.000 1.006 2084 L HN 0.402 nan 8.230 nan 0.000 0.454 2085 G N -0.513 108.290 108.800 0.006 0.000 2.227 2085 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.168 2085 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.168 2085 G C 0.205 175.084 174.900 -0.035 0.000 1.006 2085 G CA -0.735 44.360 45.100 -0.009 0.000 0.684 2085 G HN 0.033 nan 8.290 nan 0.000 0.489 2086 I N 1.310 121.846 120.570 -0.057 0.000 2.556 2086 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 2086 I C 1.255 177.275 176.117 -0.162 0.000 1.114 2086 I CA 0.275 61.453 61.300 -0.203 0.000 1.418 2086 I CB 0.981 38.741 38.000 -0.399 0.000 1.394 2086 I HN 0.091 nan 8.210 nan 0.000 0.552 2087 R N 2.985 123.365 120.500 -0.200 0.000 2.487 2087 R HA 0.208 4.547 4.340 -0.000 0.000 0.272 2087 R C -0.252 176.011 176.300 -0.062 0.000 0.928 2087 R CA 0.160 56.230 56.100 -0.050 0.000 1.077 2087 R CB 0.635 30.924 30.300 -0.019 0.000 1.265 2087 R HN 0.536 nan 8.270 nan 0.000 0.537 2088 T N 1.063 115.451 114.554 -0.276 0.000 2.881 2088 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 2088 T C -1.111 173.357 174.700 -0.387 0.000 1.000 2088 T CA -0.285 61.713 62.100 -0.170 0.000 0.978 2088 T CB 1.387 70.189 68.868 -0.109 0.000 0.997 2088 T HN -0.163 nan 8.240 nan 0.000 0.443 2089 F N 2.505 122.443 119.950 -0.019 0.000 2.518 2089 F HA 0.601 5.128 4.527 -0.000 0.000 0.323 2089 F C -0.398 175.389 175.800 -0.022 0.000 1.129 2089 F CA -1.040 56.947 58.000 -0.021 0.000 0.920 2089 F CB 1.474 40.456 39.000 -0.031 0.000 1.160 2089 F HN 0.211 nan 8.300 nan 0.000 0.440 2090 L N 4.054 125.352 121.223 0.124 0.000 2.325 2090 L HA 0.577 4.916 4.340 -0.000 0.000 0.281 2090 L C -0.243 176.668 176.870 0.069 0.000 1.004 2090 L CA -0.741 54.140 54.840 0.069 0.000 0.823 2090 L CB 2.017 44.088 42.059 0.021 0.000 1.236 2090 L HN 0.590 nan 8.230 nan 0.000 0.415 2091 R N 3.971 124.502 120.500 0.051 0.000 2.368 2091 R HA 0.594 4.934 4.340 -0.000 0.000 0.302 2091 R C -1.050 175.259 176.300 0.015 0.000 1.002 2091 R CA -0.497 55.623 56.100 0.033 0.000 0.929 2091 R CB 1.522 31.833 30.300 0.017 0.000 1.073 2091 R HN 0.557 nan 8.270 nan 0.000 0.464 2092 I N 3.469 124.046 120.570 0.011 0.000 2.509 2092 I HA 0.637 4.807 4.170 -0.000 0.000 0.293 2092 I C -0.869 175.249 176.117 0.001 0.000 1.020 2092 I CA -0.209 61.094 61.300 0.004 0.000 1.088 2092 I CB 1.671 39.672 38.000 0.001 0.000 1.267 2092 I HN 0.863 nan 8.210 nan 0.000 0.430 2093 G N 4.278 113.078 108.800 -0.001 0.000 2.949 2093 G HA2 0.707 4.667 3.960 -0.000 0.000 0.285 2093 G HA3 0.707 4.667 3.960 -0.000 0.000 0.285 2093 G C -1.287 173.615 174.900 0.004 0.000 1.395 2093 G CA -0.449 44.650 45.100 -0.002 0.000 0.901 2093 G HN 0.640 nan 8.290 nan 0.000 0.519 2094 T N -1.781 112.778 114.554 0.008 0.000 2.841 2094 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 2094 T C -0.085 174.629 174.700 0.022 0.000 1.000 2094 T CA -0.307 61.803 62.100 0.015 0.000 0.977 2094 T CB 1.642 70.519 68.868 0.016 0.000 0.979 2094 T HN 1.205 nan 8.240 nan 0.000 0.446 2095 T N -0.495 114.074 114.554 0.026 0.000 2.812 2095 T HA 0.825 5.175 4.350 -0.000 0.000 0.294 2095 T C 0.459 175.182 174.700 0.040 0.000 1.159 2095 T CA -0.575 61.545 62.100 0.035 0.000 1.008 2095 T CB 1.335 70.217 68.868 0.025 0.000 1.289 2095 T HN 0.944 nan 8.240 nan 0.000 0.514 2096 G N -0.474 108.358 108.800 0.054 0.000 2.543 2096 G HA2 0.696 4.656 3.960 -0.000 0.000 0.290 2096 G HA3 0.696 4.656 3.960 -0.000 0.000 0.290 2096 G C -0.466 174.452 174.900 0.031 0.000 1.310 2096 G CA -0.489 44.639 45.100 0.046 0.000 1.025 2096 G HN 1.210 nan 8.290 nan 0.000 0.502 2097 A N -1.189 121.639 122.820 0.012 0.000 2.469 2097 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 2097 A C 0.224 177.805 177.584 -0.005 0.000 1.098 2097 A CA -0.504 51.520 52.037 -0.022 0.000 0.737 2097 A CB 1.310 20.259 19.000 -0.086 0.000 1.312 2097 A HN 1.233 nan 8.150 nan 0.000 0.414 2098 I N -2.711 117.852 120.570 -0.012 0.000 4.147 2098 I HA 0.318 4.488 4.170 -0.000 0.000 0.329 2098 I C -0.460 175.642 176.117 -0.024 0.000 1.424 2098 I CA -0.188 61.127 61.300 0.024 0.000 1.127 2098 I CB 0.432 38.502 38.000 0.116 0.000 1.128 2098 I HN 0.275 nan 8.210 nan 0.000 0.417 2099 Q N 1.940 121.663 119.800 -0.128 0.000 2.282 2099 Q HA 0.416 4.756 4.340 -0.000 0.000 0.260 2099 Q C -2.001 173.857 176.000 -0.236 0.000 0.964 2099 Q CA -2.027 53.655 55.803 -0.202 0.000 0.880 2099 Q CB 2.027 30.516 28.738 -0.416 0.000 1.286 2099 Q HN -0.023 nan 8.270 nan 0.000 0.445 2100 P HA -0.136 nan 4.420 nan 0.000 0.220 2100 P C 0.782 178.058 177.300 -0.040 0.000 1.148 2100 P CA 1.312 64.388 63.100 -0.040 0.000 0.803 2100 P CB 0.111 31.830 31.700 0.033 0.000 0.782 2101 H N -1.758 117.296 119.070 -0.025 0.000 2.547 2101 H HA 0.185 4.740 4.556 -0.000 0.000 0.266 2101 H C 0.366 175.665 175.328 -0.049 0.000 0.988 2101 H CA -0.107 55.933 56.048 -0.013 0.000 1.147 2101 H CB -0.513 29.255 29.762 0.009 0.000 1.365 2101 H HN 0.145 nan 8.280 nan 0.000 0.589 2102 I N 3.039 123.348 120.570 -0.436 0.000 2.315 2102 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 2102 I C -0.322 175.736 176.117 -0.100 0.000 1.006 2102 I CA -0.532 60.547 61.300 -0.368 0.000 1.265 2102 I CB 0.964 38.634 38.000 -0.549 0.000 1.387 2102 I HN 0.093 nan 8.210 nan 0.000 0.475 2103 N N 5.485 124.205 118.700 0.033 0.000 2.443 2103 N HA 0.277 5.017 4.740 -0.000 0.000 0.295 2103 N C -0.472 175.065 175.510 0.046 0.000 1.076 2103 N CA -0.577 52.501 53.050 0.046 0.000 0.919 2103 N CB 2.118 40.651 38.487 0.077 0.000 1.176 2103 N HN 0.174 nan 8.380 nan 0.000 0.487 2104 V N 1.303 121.235 119.914 0.030 0.000 2.681 2104 V HA 0.126 4.246 4.120 -0.000 0.000 0.306 2104 V C 1.592 177.713 176.094 0.045 0.000 1.077 2104 V CA 1.644 63.963 62.300 0.031 0.000 1.224 2104 V CB -0.001 31.835 31.823 0.022 0.000 0.879 2104 V HN 1.073 nan 8.190 nan 0.000 0.494 2105 G N 3.598 112.428 108.800 0.050 0.000 2.254 2105 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 2105 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 2105 G C -0.005 174.945 174.900 0.083 0.000 1.003 2105 G CA 0.051 45.191 45.100 0.066 0.000 0.622 2105 G HN 0.675 nan 8.290 nan 0.000 0.507 2106 D N 0.123 120.579 120.400 0.094 0.000 2.361 2106 D HA 0.496 5.135 4.640 -0.000 0.000 0.239 2106 D C 0.475 176.841 176.300 0.110 0.000 1.200 2106 D CA 0.165 54.238 54.000 0.123 0.000 0.915 2106 D CB 1.541 42.484 40.800 0.239 0.000 1.170 2106 D HN 0.246 nan 8.370 nan 0.000 0.444 2107 V N 1.525 121.499 119.914 0.100 0.000 2.495 2107 V HA 0.343 4.462 4.120 -0.000 0.000 0.298 2107 V C -0.129 176.023 176.094 0.097 0.000 1.031 2107 V CA -0.743 61.602 62.300 0.074 0.000 0.871 2107 V CB 1.435 33.280 31.823 0.036 0.000 0.988 2107 V HN 0.261 nan 8.190 nan 0.000 0.432 2108 L N 5.270 126.540 121.223 0.079 0.000 2.296 2108 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 2108 L C -0.649 176.244 176.870 0.039 0.000 1.023 2108 L CA -0.783 54.104 54.840 0.078 0.000 0.812 2108 L CB 1.796 43.887 42.059 0.053 0.000 1.223 2108 L HN 0.311 nan 8.230 nan 0.000 0.421 2109 V N 1.886 121.821 119.914 0.036 0.000 2.370 2109 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 2109 V C 0.259 176.358 176.094 0.009 0.000 1.023 2109 V CA -0.387 61.919 62.300 0.011 0.000 0.857 2109 V CB 1.810 33.632 31.823 -0.001 0.000 0.985 2109 V HN 0.741 nan 8.190 nan 0.000 0.443 2110 T N 3.405 117.956 114.554 -0.004 0.000 2.743 2110 T HA 0.192 4.541 4.350 -0.000 0.000 0.293 2110 T C 1.332 176.028 174.700 -0.008 0.000 0.945 2110 T CA 0.180 62.272 62.100 -0.013 0.000 1.030 2110 T CB 1.156 70.006 68.868 -0.030 0.000 0.912 2110 T HN 0.965 nan 8.240 nan 0.000 0.483 2111 T N 0.733 115.286 114.554 -0.002 0.000 2.978 2111 T HA 0.457 4.807 4.350 -0.000 0.000 0.262 2111 T C 0.726 175.425 174.700 -0.002 0.000 1.063 2111 T CA 0.293 62.399 62.100 0.010 0.000 1.140 2111 T CB 0.152 69.033 68.868 0.022 0.000 0.886 2111 T HN 0.762 nan 8.240 nan 0.000 0.470 2112 A N -0.055 122.751 122.820 -0.022 0.000 2.586 2112 A HA 0.660 4.979 4.320 -0.000 0.000 0.291 2112 A C -1.031 176.513 177.584 -0.067 0.000 1.062 2112 A CA -0.865 51.151 52.037 -0.035 0.000 0.666 2112 A CB 1.121 20.100 19.000 -0.033 0.000 1.281 2112 A HN 0.206 nan 8.150 nan 0.000 0.421 2113 S N -0.293 115.360 115.700 -0.079 0.000 2.532 2113 S HA 0.607 5.076 4.470 -0.000 0.000 0.301 2113 S C -0.318 174.188 174.600 -0.158 0.000 1.083 2113 S CA -0.588 57.534 58.200 -0.130 0.000 1.025 2113 S CB 1.695 64.823 63.200 -0.120 0.000 1.056 2113 S HN 0.939 nan 8.310 nan 0.000 0.494 2114 V N 3.106 122.859 119.914 -0.268 0.000 2.479 2114 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 2114 V C 0.628 176.574 176.094 -0.246 0.000 1.031 2114 V CA 0.034 62.133 62.300 -0.335 0.000 1.038 2114 V CB -0.181 31.221 31.823 -0.701 0.000 0.981 2114 V HN 0.693 nan 8.190 nan 0.000 0.478 2115 R N 5.274 125.696 120.500 -0.131 0.000 2.891 2115 R HA 0.333 4.673 4.340 -0.000 0.000 0.248 2115 R C 0.115 176.398 176.300 -0.030 0.000 1.439 2115 R CA -0.138 55.928 56.100 -0.056 0.000 1.288 2115 R CB 0.076 30.381 30.300 0.008 0.000 1.212 2115 R HN 0.686 nan 8.270 nan 0.000 0.605 2116 L N 1.483 122.677 121.223 -0.048 0.000 2.791 2116 L HA 0.128 4.468 4.340 -0.000 0.000 0.239 2116 L C 0.353 177.241 176.870 0.030 0.000 1.203 2116 L CA -0.228 54.622 54.840 0.017 0.000 1.002 2116 L CB -0.426 41.654 42.059 0.035 0.000 1.295 2116 L HN 0.472 nan 8.230 nan 0.000 0.504 2117 D N -0.983 119.424 120.400 0.012 0.000 2.442 2117 D HA 0.250 4.890 4.640 -0.000 0.000 0.254 2117 D C 0.867 177.180 176.300 0.021 0.000 1.069 2117 D CA -0.313 53.690 54.000 0.006 0.000 1.017 2117 D CB 1.898 42.690 40.800 -0.014 0.000 1.172 2117 D HN -0.074 nan 8.370 nan 0.000 0.561 2118 G N -1.002 107.800 108.800 0.002 0.000 2.576 2118 G HA2 0.166 4.126 3.960 -0.000 0.000 0.210 2118 G HA3 0.166 4.126 3.960 -0.000 0.000 0.210 2118 G C 1.335 176.221 174.900 -0.023 0.000 1.143 2118 G CA 0.596 45.703 45.100 0.012 0.000 0.819 2118 G HN 0.606 nan 8.290 nan 0.000 0.534 2119 A N 1.639 124.402 122.820 -0.094 0.000 2.015 2119 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 2119 A C 2.661 180.299 177.584 0.090 0.000 1.163 2119 A CA 2.196 54.127 52.037 -0.177 0.000 0.646 2119 A CB -0.620 18.320 19.000 -0.100 0.000 0.806 2119 A HN 0.668 nan 8.150 nan 0.000 0.448 2120 S N 0.328 116.109 115.700 0.135 0.000 2.400 2120 S HA -0.134 4.335 4.470 -0.000 0.000 0.232 2120 S C 1.711 176.451 174.600 0.234 0.000 1.025 2120 S CA 1.495 59.828 58.200 0.221 0.000 0.993 2120 S CB -0.763 62.504 63.200 0.113 0.000 0.808 2120 S HN 0.452 nan 8.310 nan 0.000 0.478 2121 L N 0.766 122.097 121.223 0.179 0.000 2.362 2121 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 2121 L C 2.363 179.298 176.870 0.108 0.000 1.134 2121 L CA 1.076 56.003 54.840 0.145 0.000 0.807 2121 L CB -0.685 41.456 42.059 0.138 0.000 0.927 2121 L HN 0.502 nan 8.230 nan 0.000 0.447 2122 H N -1.781 117.202 119.070 -0.145 0.000 2.547 2122 H HA 0.008 4.564 4.556 -0.000 0.000 0.266 2122 H C 1.287 176.221 175.328 -0.657 0.000 0.988 2122 H CA 0.625 56.434 56.048 -0.398 0.000 1.147 2122 H CB 0.390 29.841 29.762 -0.519 0.000 1.365 2122 H HN 0.365 nan 8.280 nan 0.000 0.589 2123 F N -0.381 119.583 119.950 0.023 0.000 2.667 2123 F HA 0.428 4.955 4.527 -0.000 0.000 0.288 2123 F C 0.856 176.561 175.800 -0.157 0.000 1.086 2123 F CA -0.019 57.937 58.000 -0.072 0.000 1.297 2123 F CB 1.048 39.990 39.000 -0.095 0.000 1.059 2123 F HN -0.038 nan 8.300 nan 0.000 0.624 2124 A N 0.402 123.235 122.820 0.022 0.000 2.589 2124 A HA 0.611 4.931 4.320 -0.000 0.000 0.296 2124 A C -2.799 174.793 177.584 0.014 0.000 1.062 2124 A CA -1.370 50.611 52.037 -0.095 0.000 0.686 2124 A CB 0.640 19.406 19.000 -0.389 0.000 1.282 2124 A HN -0.175 nan 8.150 nan 0.000 0.404 2125 P HA 0.144 nan 4.420 nan 0.000 0.272 2125 P C 0.843 178.212 177.300 0.115 0.000 1.240 2125 P CA -0.258 62.881 63.100 0.066 0.000 0.791 2125 P CB 0.478 32.214 31.700 0.061 0.000 0.978 2126 M N 1.215 120.872 119.600 0.095 0.000 2.267 2126 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 2126 M C 1.475 177.844 176.300 0.114 0.000 1.063 2126 M CA 1.954 57.315 55.300 0.101 0.000 1.090 2126 M CB -1.176 31.471 32.600 0.078 0.000 1.392 2126 M HN 0.310 nan 8.290 nan 0.000 0.422 2127 E N -0.939 119.329 120.200 0.114 0.000 2.265 2127 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 2127 E C 0.180 176.852 176.600 0.119 0.000 0.996 2127 E CA 0.489 56.947 56.400 0.098 0.000 0.832 2127 E CB -0.392 29.358 29.700 0.083 0.000 0.756 2127 E HN 0.495 nan 8.360 nan 0.000 0.491 2128 F N 2.391 122.356 119.950 0.024 0.000 2.412 2128 F HA 0.220 4.746 4.527 -0.000 0.000 0.348 2128 F C -2.092 173.717 175.800 0.015 0.000 1.102 2128 F CA -3.146 54.867 58.000 0.022 0.000 1.196 2128 F CB 0.669 39.687 39.000 0.030 0.000 1.144 2128 F HN -0.156 nan 8.300 nan 0.000 0.541 2129 P HA 0.170 nan 4.420 nan 0.000 0.280 2129 P C -1.258 176.063 177.300 0.035 0.000 1.244 2129 P CA -0.419 62.597 63.100 -0.141 0.000 0.784 2129 P CB 1.229 32.782 31.700 -0.245 0.000 0.913 2130 A N 3.864 126.723 122.820 0.066 0.000 3.037 2130 A HA 0.269 4.588 4.320 -0.000 0.000 0.272 2130 A C 0.234 177.832 177.584 0.023 0.000 1.723 2130 A CA -0.292 51.789 52.037 0.074 0.000 1.413 2130 A CB -0.963 18.052 19.000 0.026 0.000 1.112 2130 A HN 0.463 nan 8.150 nan 0.000 0.606 2131 V N 1.824 121.757 119.914 0.032 0.000 2.532 2131 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 2131 V C 0.615 176.728 176.094 0.031 0.000 1.041 2131 V CA -0.215 62.090 62.300 0.007 0.000 0.926 2131 V CB 1.474 33.279 31.823 -0.029 0.000 0.992 2131 V HN 0.909 nan 8.190 nan 0.000 0.457 2132 A N 4.183 127.019 122.820 0.026 0.000 2.351 2132 A HA 0.418 4.737 4.320 -0.000 0.000 0.257 2132 A C 0.022 177.643 177.584 0.061 0.000 1.087 2132 A CA -0.253 51.805 52.037 0.035 0.000 0.798 2132 A CB 0.222 19.235 19.000 0.021 0.000 1.033 2132 A HN 1.024 nan 8.150 nan 0.000 0.488 2133 D N 0.072 120.511 120.400 0.065 0.000 2.424 2133 D HA 0.111 4.750 4.640 -0.000 0.000 0.244 2133 D C 0.649 177.013 176.300 0.106 0.000 1.134 2133 D CA 0.002 54.056 54.000 0.091 0.000 0.881 2133 D CB 0.178 41.022 40.800 0.073 0.000 1.191 2133 D HN 0.379 nan 8.370 nan 0.000 0.445 2134 F N 4.050 124.004 119.950 0.006 0.000 2.146 2134 F HA -0.047 4.479 4.527 -0.000 0.000 0.298 2134 F C 2.039 177.841 175.800 0.002 0.000 1.096 2134 F CA 1.605 59.606 58.000 0.001 0.000 1.275 2134 F CB -0.471 38.528 39.000 -0.001 0.000 1.008 2134 F HN 0.492 nan 8.300 nan 0.000 0.480 2135 A N -0.311 122.482 122.820 -0.045 0.000 1.908 2135 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 2135 A C 2.368 179.853 177.584 -0.164 0.000 1.181 2135 A CA 1.951 53.902 52.037 -0.143 0.000 0.627 2135 A CB -1.698 17.297 19.000 -0.008 0.000 0.818 2135 A HN 0.579 nan 8.150 nan 0.000 0.445 2136 C N -1.237 118.011 119.300 -0.088 0.000 2.432 2136 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 2136 C C 3.032 177.959 174.990 -0.105 0.000 1.249 2136 C CA 1.478 60.453 59.018 -0.071 0.000 1.725 2136 C CB -1.568 26.161 27.740 -0.019 0.000 2.028 2136 C HN 0.649 nan 8.230 nan 0.000 0.477 2137 T N 0.601 115.078 114.554 -0.129 0.000 2.746 2137 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 2137 T C 1.806 176.388 174.700 -0.196 0.000 1.039 2137 T CA 2.135 64.158 62.100 -0.129 0.000 1.142 2137 T CB -0.501 68.311 68.868 -0.093 0.000 0.866 2137 T HN 0.593 nan 8.240 nan 0.000 0.444 2138 T N 1.937 116.279 114.554 -0.354 0.000 2.746 2138 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 2138 T C 2.400 176.980 174.700 -0.199 0.000 1.039 2138 T CA 1.193 63.077 62.100 -0.360 0.000 1.142 2138 T CB -0.522 67.990 68.868 -0.594 0.000 0.866 2138 T HN 0.437 nan 8.240 nan 0.000 0.444 2139 A N 0.929 123.649 122.820 -0.166 0.000 1.930 2139 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 2139 A C 2.279 179.815 177.584 -0.080 0.000 1.175 2139 A CA 1.116 53.091 52.037 -0.104 0.000 0.627 2139 A CB -0.749 18.200 19.000 -0.084 0.000 0.815 2139 A HN 0.467 nan 8.150 nan 0.000 0.443 2140 L N -0.768 120.409 121.223 -0.078 0.000 2.056 2140 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 2140 L C 2.521 179.358 176.870 -0.054 0.000 1.078 2140 L CA 0.942 55.749 54.840 -0.054 0.000 0.749 2140 L CB -0.510 41.523 42.059 -0.043 0.000 0.901 2140 L HN 0.228 nan 8.230 nan 0.000 0.433 2141 V N -0.146 119.728 119.914 -0.067 0.000 2.343 2141 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 2141 V C 2.380 178.439 176.094 -0.058 0.000 1.051 2141 V CA 1.837 64.101 62.300 -0.060 0.000 1.036 2141 V CB -0.477 31.306 31.823 -0.066 0.000 0.654 2141 V HN 0.458 nan 8.190 nan 0.000 0.451 2142 E N 0.187 120.347 120.200 -0.067 0.000 2.077 2142 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 2142 E C 2.311 178.882 176.600 -0.049 0.000 0.989 2142 E CA 1.304 57.669 56.400 -0.057 0.000 0.800 2142 E CB -0.315 29.348 29.700 -0.061 0.000 0.746 2142 E HN 0.611 nan 8.360 nan 0.000 0.452 2143 A N 1.425 124.216 122.820 -0.049 0.000 1.898 2143 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 2143 A C 2.378 179.936 177.584 -0.044 0.000 1.181 2143 A CA 1.493 53.505 52.037 -0.043 0.000 0.620 2143 A CB -0.530 18.448 19.000 -0.038 0.000 0.819 2143 A HN 0.284 nan 8.150 nan 0.000 0.442 2144 A N 0.133 122.927 122.820 -0.043 0.000 1.902 2144 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 2144 A C 2.123 179.675 177.584 -0.053 0.000 1.181 2144 A CA 2.084 54.094 52.037 -0.044 0.000 0.623 2144 A CB -0.484 18.494 19.000 -0.037 0.000 0.818 2144 A HN 0.570 nan 8.150 nan 0.000 0.443 2145 K N 0.476 120.846 120.400 -0.051 0.000 2.097 2145 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 2145 K C 2.109 178.679 176.600 -0.050 0.000 1.049 2145 K CA 1.856 58.113 56.287 -0.050 0.000 0.933 2145 K CB -0.235 32.238 32.500 -0.045 0.000 0.717 2145 K HN 0.564 nan 8.250 nan 0.000 0.442 2146 S N 0.745 116.416 115.700 -0.048 0.000 2.474 2146 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 2146 S C 1.670 176.236 174.600 -0.056 0.000 0.997 2146 S CA 0.848 59.020 58.200 -0.046 0.000 0.949 2146 S CB -0.623 62.553 63.200 -0.041 0.000 0.766 2146 S HN 0.550 nan 8.310 nan 0.000 0.517 2147 I N -3.170 117.356 120.570 -0.072 0.000 3.941 2147 I HA 0.614 4.783 4.170 -0.000 0.000 0.335 2147 I C 1.135 177.182 176.117 -0.116 0.000 1.402 2147 I CA -0.055 61.184 61.300 -0.102 0.000 1.112 2147 I CB -0.194 37.726 38.000 -0.134 0.000 1.043 2147 I HN 0.252 nan 8.210 nan 0.000 0.395 2148 G N 1.744 110.493 108.800 -0.084 0.000 2.176 2148 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 2148 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 2148 G C 0.361 175.217 174.900 -0.075 0.000 1.024 2148 G CA 0.072 45.128 45.100 -0.073 0.000 0.755 2148 G HN 0.960 nan 8.290 nan 0.000 0.507 2149 A N -0.111 122.663 122.820 -0.077 0.000 2.388 2149 A HA 0.696 5.016 4.320 -0.000 0.000 0.257 2149 A C 0.815 178.366 177.584 -0.055 0.000 1.095 2149 A CA 0.780 52.782 52.037 -0.059 0.000 0.791 2149 A CB 0.473 19.445 19.000 -0.047 0.000 1.029 2149 A HN 0.770 nan 8.150 nan 0.000 0.489 2150 T N 2.913 117.440 114.554 -0.044 0.000 2.737 2150 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 2150 T C 0.106 174.722 174.700 -0.140 0.000 0.922 2150 T CA 0.482 62.531 62.100 -0.086 0.000 1.079 2150 T CB 0.083 68.925 68.868 -0.042 0.000 0.892 2150 T HN 0.636 nan 8.240 nan 0.000 0.514 2151 T N 4.555 118.972 114.554 -0.227 0.000 2.856 2151 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 2151 T C -0.594 173.885 174.700 -0.369 0.000 1.008 2151 T CA -0.776 61.205 62.100 -0.197 0.000 0.997 2151 T CB 0.904 69.715 68.868 -0.095 0.000 0.992 2151 T HN 0.527 nan 8.240 nan 0.000 0.454 2152 H N 0.871 119.961 119.070 0.033 0.000 2.538 2152 H HA 0.594 5.150 4.556 -0.000 0.000 0.353 2152 H C -1.020 174.326 175.328 0.029 0.000 1.109 2152 H CA -0.565 55.512 56.048 0.049 0.000 1.192 2152 H CB 1.964 31.769 29.762 0.072 0.000 1.555 2152 H HN 0.268 nan 8.280 nan 0.000 0.518 2153 V N 2.108 122.103 119.914 0.134 0.000 2.444 2153 V HA 0.694 4.814 4.120 -0.000 0.000 0.294 2153 V C 0.462 176.600 176.094 0.072 0.000 1.022 2153 V CA -0.265 62.079 62.300 0.074 0.000 0.850 2153 V CB 1.354 33.201 31.823 0.041 0.000 0.992 2153 V HN 1.098 nan 8.190 nan 0.000 0.426 2154 G N 3.277 112.106 108.800 0.048 0.000 2.392 2154 G HA2 0.413 4.372 3.960 -0.000 0.000 0.260 2154 G HA3 0.413 4.372 3.960 -0.000 0.000 0.260 2154 G C -1.484 173.416 174.900 -0.001 0.000 1.226 2154 G CA -0.356 44.763 45.100 0.032 0.000 0.913 2154 G HN 0.503 nan 8.290 nan 0.000 0.483 2155 V N 0.827 120.730 119.914 -0.019 0.000 2.567 2155 V HA 0.670 4.790 4.120 -0.000 0.000 0.289 2155 V C 0.176 176.203 176.094 -0.112 0.000 1.049 2155 V CA -0.140 62.122 62.300 -0.064 0.000 0.969 2155 V CB 1.407 33.190 31.823 -0.066 0.000 0.995 2155 V HN 0.753 nan 8.190 nan 0.000 0.471 2156 T N 3.594 118.053 114.554 -0.157 0.000 2.829 2156 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 2156 T C -0.097 174.389 174.700 -0.357 0.000 0.999 2156 T CA -0.274 61.695 62.100 -0.218 0.000 0.983 2156 T CB 1.629 70.407 68.868 -0.149 0.000 0.968 2156 T HN 0.920 nan 8.240 nan 0.000 0.446 2157 A N 2.236 124.704 122.820 -0.585 0.000 2.301 2157 A HA 0.701 5.020 4.320 -0.000 0.000 0.298 2157 A C 0.192 177.457 177.584 -0.531 0.000 1.185 2157 A CA -0.496 51.037 52.037 -0.840 0.000 0.830 2157 A CB 0.630 18.655 19.000 -1.624 0.000 1.112 2157 A HN 0.637 nan 8.150 nan 0.000 0.508 2158 S N 1.129 116.639 115.700 -0.316 0.000 2.659 2158 S HA 0.677 5.147 4.470 -0.000 0.000 0.312 2158 S C -0.214 174.359 174.600 -0.046 0.000 1.114 2158 S CA 0.006 58.130 58.200 -0.126 0.000 1.063 2158 S CB 0.488 63.613 63.200 -0.125 0.000 0.996 2158 S HN 1.503 nan 8.310 nan 0.000 0.478 2159 S N 3.123 118.839 115.700 0.026 0.000 2.704 2159 S HA 0.562 5.032 4.470 -0.000 0.000 0.296 2159 S C -0.253 174.328 174.600 -0.033 0.000 1.138 2159 S CA -0.697 57.522 58.200 0.032 0.000 0.875 2159 S CB 1.258 64.529 63.200 0.119 0.000 1.151 2159 S HN 0.477 nan 8.310 nan 0.000 0.500 2160 D N 1.230 121.607 120.400 -0.039 0.000 2.333 2160 D HA 0.132 4.772 4.640 -0.000 0.000 0.208 2160 D C 0.567 176.786 176.300 -0.134 0.000 0.984 2160 D CA 0.976 54.930 54.000 -0.078 0.000 0.873 2160 D CB 0.088 40.856 40.800 -0.053 0.000 0.935 2160 D HN 0.774 nan 8.370 nan 0.000 0.521 2161 T N -2.341 112.116 114.554 -0.162 0.000 2.867 2161 T HA 0.290 4.640 4.350 -0.000 0.000 0.282 2161 T C 0.794 175.365 174.700 -0.214 0.000 1.000 2161 T CA -0.760 61.151 62.100 -0.314 0.000 1.042 2161 T CB 1.408 69.912 68.868 -0.606 0.000 0.973 2161 T HN -0.105 nan 8.240 nan 0.000 0.465 2162 F N 1.310 121.086 119.950 -0.290 0.000 2.748 2162 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 2162 F C 0.957 176.712 175.800 -0.074 0.000 1.154 2162 F CA -0.289 57.626 58.000 -0.142 0.000 1.446 2162 F CB 0.159 39.099 39.000 -0.100 0.000 1.112 2162 F HN 0.790 nan 8.300 nan 0.000 0.584 2163 Y N -0.847 119.541 120.300 0.147 0.000 2.764 2163 Y HA 0.486 5.036 4.550 -0.000 0.000 0.350 2163 Y C -2.461 173.422 175.900 -0.029 0.000 0.982 2163 Y CA -2.965 55.165 58.100 0.050 0.000 1.431 2163 Y CB -1.478 37.003 38.460 0.035 0.000 1.326 2163 Y HN -0.176 nan 8.280 nan 0.000 0.550 2164 P HA -0.115 nan 4.420 nan 0.000 0.246 2164 P C 0.728 178.090 177.300 0.104 0.000 1.092 2164 P CA 2.203 65.261 63.100 -0.071 0.000 0.795 2164 P CB -0.226 31.089 31.700 -0.641 0.000 0.700 2165 G N 2.434 111.369 108.800 0.224 0.000 3.000 2165 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 2165 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 2165 G C -0.539 174.448 174.900 0.145 0.000 1.114 2165 G CA -0.577 44.650 45.100 0.211 0.000 0.902 2165 G HN 0.664 nan 8.290 nan 0.000 0.564 2184 M N 1.794 121.400 119.600 0.010 0.000 2.200 2184 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 2184 M C 1.593 177.960 176.300 0.112 0.000 1.066 2184 M CA 1.779 57.231 55.300 0.253 0.000 1.127 2184 M CB -0.167 32.585 32.600 0.253 0.000 1.379 2184 M HN 0.334 nan 8.290 nan 0.000 0.420 2185 E N 0.142 120.342 120.200 0.000 0.000 2.110 2185 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 2185 E C 1.785 178.347 176.600 -0.063 0.000 0.988 2185 E CA 1.568 57.960 56.400 -0.013 0.000 0.804 2185 E CB -0.261 29.420 29.700 -0.033 0.000 0.745 2185 E HN 0.641 nan 8.360 nan 0.000 0.458 2186 E N 0.599 120.673 120.200 -0.209 0.000 2.051 2186 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 2186 E C 1.705 178.177 176.600 -0.215 0.000 0.991 2186 E CA 1.325 57.526 56.400 -0.333 0.000 0.799 2186 E CB -0.176 29.130 29.700 -0.656 0.000 0.748 2186 E HN 0.385 nan 8.360 nan 0.000 0.449 2187 W N 1.078 122.411 121.300 0.054 0.000 2.388 2187 W HA -0.102 4.558 4.660 -0.000 0.000 0.294 2187 W C 2.724 179.252 176.519 0.015 0.000 1.212 2187 W CA 0.624 57.983 57.345 0.023 0.000 1.271 2187 W CB -0.205 29.263 29.460 0.013 0.000 1.126 2187 W HN 0.251 nan 8.180 nan 0.000 0.535 2188 Q N 0.929 120.865 119.800 0.227 0.000 2.096 2188 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 2188 Q C 2.330 178.391 176.000 0.101 0.000 0.982 2188 Q CA 2.084 57.969 55.803 0.138 0.000 0.850 2188 Q CB -0.396 28.403 28.738 0.102 0.000 0.901 2188 Q HN 0.238 nan 8.270 nan 0.000 0.422 2189 A N 0.039 122.902 122.820 0.072 0.000 2.067 2189 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 2189 A C 1.713 179.337 177.584 0.067 0.000 1.158 2189 A CA 0.975 53.042 52.037 0.050 0.000 0.661 2189 A CB -0.242 18.766 19.000 0.013 0.000 0.801 2189 A HN 0.458 nan 8.150 nan 0.000 0.452 2190 M N -1.334 118.330 119.600 0.107 0.000 2.494 2190 M HA 0.205 4.685 4.480 -0.000 0.000 0.232 2190 M C 1.252 177.620 176.300 0.114 0.000 1.137 2190 M CA 0.732 56.107 55.300 0.125 0.000 1.012 2190 M CB 0.436 33.160 32.600 0.207 0.000 1.567 2190 M HN 0.572 nan 8.290 nan 0.000 0.486 2191 G N 0.545 109.408 108.800 0.105 0.000 2.157 2191 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 2191 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 2191 G C 0.084 175.024 174.900 0.068 0.000 0.979 2191 G CA -0.235 44.918 45.100 0.088 0.000 0.650 2191 G HN 0.300 nan 8.290 nan 0.000 0.529 2192 V N 1.887 121.843 119.914 0.071 0.000 2.599 2192 V HA 0.155 4.275 4.120 -0.000 0.000 0.300 2192 V C 1.908 177.988 176.094 -0.023 0.000 1.034 2192 V CA 1.194 63.490 62.300 -0.006 0.000 1.115 2192 V CB 1.174 32.969 31.823 -0.046 0.000 0.934 2192 V HN 0.410 nan 8.190 nan 0.000 0.485 2193 M N 3.280 122.845 119.600 -0.059 0.000 2.236 2193 M HA 0.080 4.559 4.480 -0.000 0.000 0.266 2193 M C 0.704 176.962 176.300 -0.070 0.000 1.070 2193 M CA 1.104 56.362 55.300 -0.071 0.000 1.137 2193 M CB -0.033 32.533 32.600 -0.057 0.000 1.378 2193 M HN 0.973 nan 8.290 nan 0.000 0.426 2194 N N -2.003 116.645 118.700 -0.085 0.000 3.227 2194 N HA 0.139 4.879 4.740 -0.000 0.000 0.241 2194 N C -2.038 173.408 175.510 -0.107 0.000 1.480 2194 N CA -0.655 52.374 53.050 -0.035 0.000 0.886 2194 N CB 1.400 39.875 38.487 -0.021 0.000 1.406 2194 N HN -0.069 nan 8.380 nan 0.000 0.514 2195 Y N -0.407 119.867 120.300 -0.044 0.000 2.462 2195 Y HA 0.499 5.048 4.550 -0.000 0.000 0.346 2195 Y C -0.094 175.757 175.900 -0.082 0.000 0.976 2195 Y CA 0.027 58.087 58.100 -0.066 0.000 1.044 2195 Y CB 1.742 40.187 38.460 -0.025 0.000 1.230 2195 Y HN 0.873 nan 8.280 nan 0.000 0.455 2196 E N 0.280 120.526 120.200 0.077 0.000 2.269 2196 E HA 0.442 4.792 4.350 -0.000 0.000 0.243 2196 E C -1.034 175.530 176.600 -0.060 0.000 1.114 2196 E CA -0.657 55.728 56.400 -0.025 0.000 0.896 2196 E CB 1.086 30.752 29.700 -0.057 0.000 1.811 2196 E HN 0.454 nan 8.360 nan 0.000 0.472 2197 M N -0.753 118.772 119.600 -0.124 0.000 2.279 2197 M HA 0.320 4.800 4.480 -0.000 0.000 0.306 2197 M C 0.214 176.454 176.300 -0.099 0.000 0.965 2197 M CA 0.299 55.521 55.300 -0.129 0.000 1.038 2197 M CB 0.680 33.151 32.600 -0.215 0.000 1.636 2197 M HN 0.475 nan 8.290 nan 0.000 0.574 2198 E N -0.417 119.730 120.200 -0.088 0.000 2.453 2198 E HA 0.061 4.411 4.350 -0.000 0.000 0.211 2198 E C 1.883 178.440 176.600 -0.072 0.000 0.897 2198 E CA 0.674 57.029 56.400 -0.074 0.000 1.063 2198 E CB 0.299 29.961 29.700 -0.063 0.000 1.080 2198 E HN 0.323 nan 8.360 nan 0.000 0.512 2199 S N 0.948 116.605 115.700 -0.072 0.000 2.368 2199 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 2199 S C 2.247 176.805 174.600 -0.071 0.000 1.030 2199 S CA 1.021 59.180 58.200 -0.070 0.000 0.999 2199 S CB -0.363 62.796 63.200 -0.069 0.000 0.844 2199 S HN 0.230 nan 8.310 nan 0.000 0.459 2200 A N 1.802 124.579 122.820 -0.072 0.000 1.883 2200 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 2200 A C 2.465 180.021 177.584 -0.045 0.000 1.186 2200 A CA 2.262 54.267 52.037 -0.055 0.000 0.624 2200 A CB -1.745 17.224 19.000 -0.053 0.000 0.822 2200 A HN 0.590 nan 8.150 nan 0.000 0.444 2201 T N -0.004 114.517 114.554 -0.055 0.000 2.701 2201 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 2201 T C 1.876 176.473 174.700 -0.172 0.000 1.040 2201 T CA 1.478 63.535 62.100 -0.071 0.000 1.147 2201 T CB -0.456 68.382 68.868 -0.052 0.000 0.865 2201 T HN 0.350 nan 8.240 nan 0.000 0.426 2202 L N 1.153 122.282 121.223 -0.157 0.000 1.990 2202 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 2202 L C 2.191 178.950 176.870 -0.185 0.000 1.072 2202 L CA 1.762 56.481 54.840 -0.202 0.000 0.755 2202 L CB -0.753 41.226 42.059 -0.134 0.000 0.889 2202 L HN 0.254 nan 8.230 nan 0.000 0.432 2203 L N -1.385 119.776 121.223 -0.105 0.000 2.056 2203 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 2203 L C 2.344 179.193 176.870 -0.034 0.000 1.078 2203 L CA 1.630 56.438 54.840 -0.053 0.000 0.749 2203 L CB -1.151 40.896 42.059 -0.020 0.000 0.901 2203 L HN 0.317 nan 8.230 nan 0.000 0.433 2204 T N 0.617 115.146 114.554 -0.042 0.000 2.737 2204 T HA -0.201 4.148 4.350 -0.000 0.000 0.265 2204 T C 1.864 176.462 174.700 -0.171 0.000 1.038 2204 T CA 1.826 63.926 62.100 0.001 0.000 1.144 2204 T CB -0.243 68.651 68.868 0.042 0.000 0.866 2204 T HN 0.437 nan 8.240 nan 0.000 0.434 2205 M N 0.264 119.614 119.600 -0.418 0.000 2.296 2205 M HA -0.009 4.470 4.480 -0.000 0.000 0.265 2205 M C 2.145 178.175 176.300 -0.450 0.000 1.064 2205 M CA 1.452 56.266 55.300 -0.810 0.000 1.109 2205 M CB -1.028 30.608 32.600 -1.607 0.000 1.396 2205 M HN 0.183 nan 8.290 nan 0.000 0.430 2206 C N 1.261 120.388 119.300 -0.290 0.000 2.500 2206 C HA 0.215 4.675 4.460 -0.000 0.000 0.279 2206 C C 3.240 178.209 174.990 -0.034 0.000 1.288 2206 C CA 0.914 59.844 59.018 -0.147 0.000 1.710 2206 C CB -1.044 26.640 27.740 -0.093 0.000 2.052 2206 C HN 0.756 nan 8.230 nan 0.000 0.488 2207 A N 0.964 123.799 122.820 0.024 0.000 2.067 2207 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 2207 A C 2.081 179.773 177.584 0.179 0.000 1.158 2207 A CA 1.958 54.085 52.037 0.149 0.000 0.661 2207 A CB -0.508 18.649 19.000 0.262 0.000 0.801 2207 A HN 0.708 nan 8.150 nan 0.000 0.452 2208 S N -2.047 113.636 115.700 -0.028 0.000 2.557 2208 S HA 0.206 4.676 4.470 -0.000 0.000 0.223 2208 S C 0.851 175.400 174.600 -0.085 0.000 0.969 2208 S CA 0.057 58.136 58.200 -0.202 0.000 0.927 2208 S CB 0.129 62.971 63.200 -0.598 0.000 0.806 2208 S HN 0.609 nan 8.310 nan 0.000 0.489 2209 Q N 0.295 120.073 119.800 -0.037 0.000 2.086 2209 Q HA 0.334 4.673 4.340 -0.000 0.000 0.220 2209 Q C 0.608 176.619 176.000 0.020 0.000 0.792 2209 Q CA 0.082 55.878 55.803 -0.011 0.000 1.062 2209 Q CB 1.141 29.862 28.738 -0.029 0.000 1.198 2209 Q HN 0.644 nan 8.270 nan 0.000 0.466 2210 G N 1.498 110.320 108.800 0.037 0.000 2.160 2210 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 2210 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 2210 G C -0.144 174.793 174.900 0.062 0.000 1.008 2210 G CA 0.178 45.308 45.100 0.051 0.000 0.724 2210 G HN 0.247 nan 8.290 nan 0.000 0.514 2211 L N -0.482 120.782 121.223 0.068 0.000 2.334 2211 L HA 0.662 5.001 4.340 -0.000 0.000 0.273 2211 L C 0.897 177.836 176.870 0.115 0.000 1.013 2211 L CA -1.184 53.727 54.840 0.117 0.000 0.816 2211 L CB 1.479 43.635 42.059 0.161 0.000 1.278 2211 L HN 0.051 nan 8.230 nan 0.000 0.431 2212 R N 1.655 122.234 120.500 0.131 0.000 2.349 2212 R HA 0.784 5.124 4.340 -0.000 0.000 0.299 2212 R C -0.708 175.679 176.300 0.144 0.000 1.027 2212 R CA -0.497 55.666 56.100 0.105 0.000 0.958 2212 R CB 1.625 31.965 30.300 0.067 0.000 1.047 2212 R HN 0.719 nan 8.270 nan 0.000 0.468 2213 A N 1.243 124.124 122.820 0.101 0.000 2.515 2213 A HA 0.812 5.131 4.320 -0.000 0.000 0.298 2213 A C -0.828 176.787 177.584 0.053 0.000 1.059 2213 A CA -0.628 51.469 52.037 0.101 0.000 0.698 2213 A CB 2.270 21.309 19.000 0.064 0.000 1.289 2213 A HN 0.762 nan 8.150 nan 0.000 0.404 2214 G N -0.467 108.360 108.800 0.045 0.000 2.642 2214 G HA2 0.709 4.669 3.960 -0.000 0.000 0.293 2214 G HA3 0.709 4.669 3.960 -0.000 0.000 0.293 2214 G C -1.242 173.665 174.900 0.012 0.000 1.341 2214 G CA -0.484 44.625 45.100 0.015 0.000 0.916 2214 G HN 1.331 nan 8.290 nan 0.000 0.474 2215 M N 1.464 121.064 119.600 -0.001 0.000 2.271 2215 M HA 0.692 5.172 4.480 -0.000 0.000 0.285 2215 M C -1.892 174.404 176.300 -0.006 0.000 1.059 2215 M CA -0.695 54.602 55.300 -0.005 0.000 0.940 2215 M CB 2.065 34.656 32.600 -0.015 0.000 1.636 2215 M HN 0.758 nan 8.290 nan 0.000 0.460 2216 V N 4.090 124.002 119.914 -0.003 0.000 2.876 2216 V HA 1.053 5.173 4.120 -0.000 0.000 0.312 2216 V C -1.589 174.507 176.094 0.004 0.000 1.085 2216 V CA 0.099 62.400 62.300 0.001 0.000 0.945 2216 V CB 1.993 33.816 31.823 0.000 0.000 1.017 2216 V HN 1.200 nan 8.190 nan 0.000 0.428 2217 A N 3.650 126.476 122.820 0.011 0.000 2.515 2217 A HA 0.893 5.212 4.320 -0.000 0.000 0.298 2217 A C -0.221 177.379 177.584 0.026 0.000 1.059 2217 A CA -0.132 51.913 52.037 0.013 0.000 0.698 2217 A CB 1.797 20.801 19.000 0.006 0.000 1.289 2217 A HN 1.580 nan 8.150 nan 0.000 0.404 2218 G N 0.131 108.947 108.800 0.027 0.000 2.356 2218 G HA2 0.522 4.481 3.960 -0.000 0.000 0.298 2218 G HA3 0.522 4.481 3.960 -0.000 0.000 0.298 2218 G C -0.504 174.415 174.900 0.032 0.000 1.145 2218 G CA -0.328 44.794 45.100 0.036 0.000 0.850 2218 G HN 0.892 nan 8.290 nan 0.000 0.487 2219 V N 3.520 123.457 119.914 0.040 0.000 2.455 2219 V HA 0.158 4.278 4.120 -0.000 0.000 0.273 2219 V C 1.237 177.346 176.094 0.026 0.000 1.045 2219 V CA -0.078 62.240 62.300 0.031 0.000 0.976 2219 V CB 0.891 32.733 31.823 0.031 0.000 0.993 2219 V HN 0.769 nan 8.190 nan 0.000 0.475 2220 I N 3.192 123.776 120.570 0.023 0.000 4.082 2220 I HA 0.578 4.748 4.170 -0.000 0.000 0.337 2220 I C 0.106 176.234 176.117 0.019 0.000 1.352 2220 I CA 0.146 61.458 61.300 0.019 0.000 1.097 2220 I CB 1.122 39.133 38.000 0.018 0.000 1.048 2220 I HN 0.425 nan 8.210 nan 0.000 0.393 2221 V N 1.192 121.119 119.914 0.021 0.000 3.177 2221 V HA 0.607 4.726 4.120 -0.000 0.000 0.287 2221 V C -2.185 173.918 176.094 0.015 0.000 1.465 2221 V CA -0.351 61.961 62.300 0.019 0.000 1.020 2221 V CB 2.348 34.187 31.823 0.025 0.000 1.152 2221 V HN 0.507 nan 8.190 nan 0.000 0.448 2222 N N 3.011 121.717 118.700 0.010 0.000 2.928 2222 N HA 0.467 5.207 4.740 -0.000 0.000 0.247 2222 N C -1.852 173.660 175.510 0.003 0.000 1.141 2222 N CA -0.661 52.390 53.050 0.002 0.000 0.977 2222 N CB 1.825 40.300 38.487 -0.019 0.000 1.663 2222 N HN 0.768 nan 8.380 nan 0.000 0.509 2223 R N 1.220 121.723 120.500 0.006 0.000 2.310 2223 R HA 0.565 4.905 4.340 -0.000 0.000 0.324 2223 R C -0.693 175.608 176.300 0.001 0.000 0.955 2223 R CA -0.588 55.516 56.100 0.006 0.000 0.830 2223 R CB 0.253 30.560 30.300 0.012 0.000 1.154 2223 R HN 0.637 nan 8.270 nan 0.000 0.458 2224 T N -0.231 114.322 114.554 -0.000 0.000 2.895 2224 T HA 0.384 4.733 4.350 -0.000 0.000 0.283 2224 T C -0.208 174.493 174.700 0.002 0.000 1.014 2224 T CA -0.710 61.392 62.100 0.004 0.000 1.037 2224 T CB 1.546 70.420 68.868 0.010 0.000 1.006 2224 T HN 0.475 nan 8.240 nan 0.000 0.468 2236 Q N 2.105 121.816 119.800 -0.149 0.000 2.050 2236 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 2236 Q C 1.949 177.710 176.000 -0.397 0.000 0.980 2236 Q CA 3.112 58.744 55.803 -0.284 0.000 0.840 2236 Q CB -0.531 28.093 28.738 -0.190 0.000 0.898 2236 Q HN 0.507 nan 8.270 nan 0.000 0.424 2237 T N -2.073 112.374 114.554 -0.178 0.000 2.857 2237 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 2237 T C 1.714 176.381 174.700 -0.055 0.000 1.048 2237 T CA 1.236 63.288 62.100 -0.080 0.000 1.139 2237 T CB -0.425 68.438 68.868 -0.008 0.000 0.874 2237 T HN 0.538 nan 8.240 nan 0.000 0.455 2238 E N 0.942 121.102 120.200 -0.066 0.000 2.077 2238 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 2238 E C 2.348 178.918 176.600 -0.050 0.000 0.989 2238 E CA 1.322 57.697 56.400 -0.042 0.000 0.800 2238 E CB -0.302 29.374 29.700 -0.041 0.000 0.746 2238 E HN 0.553 nan 8.360 nan 0.000 0.452 2239 S N -0.008 115.628 115.700 -0.107 0.000 2.383 2239 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 2239 S C 1.709 176.317 174.600 0.014 0.000 1.030 2239 S CA 1.190 59.336 58.200 -0.089 0.000 1.002 2239 S CB -0.374 62.732 63.200 -0.157 0.000 0.829 2239 S HN 0.421 nan 8.310 nan 0.000 0.467 2240 H N 1.302 120.365 119.070 -0.012 0.000 2.363 2240 H HA 0.208 4.764 4.556 -0.000 0.000 0.301 2240 H C 2.449 177.769 175.328 -0.013 0.000 1.074 2240 H CA 1.025 57.066 56.048 -0.012 0.000 1.354 2240 H CB -0.988 28.770 29.762 -0.007 0.000 1.397 2240 H HN 0.411 nan 8.280 nan 0.000 0.516 2241 A N 0.640 123.525 122.820 0.109 0.000 1.940 2241 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 2241 A C 2.780 180.382 177.584 0.029 0.000 1.176 2241 A CA 1.652 53.720 52.037 0.052 0.000 0.631 2241 A CB -0.872 18.148 19.000 0.033 0.000 0.814 2241 A HN 0.232 nan 8.150 nan 0.000 0.446 2242 V N 0.145 120.072 119.914 0.021 0.000 2.343 2242 V HA -0.230 3.889 4.120 -0.000 0.000 0.247 2242 V C 2.590 178.687 176.094 0.005 0.000 1.051 2242 V CA 2.430 64.730 62.300 0.000 0.000 1.036 2242 V CB -0.547 31.264 31.823 -0.019 0.000 0.654 2242 V HN 0.648 nan 8.190 nan 0.000 0.451 2243 K N 0.664 121.081 120.400 0.028 0.000 2.057 2243 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 2243 K C 1.791 178.394 176.600 0.005 0.000 1.049 2243 K CA 1.648 57.947 56.287 0.021 0.000 0.931 2243 K CB -0.543 31.985 32.500 0.046 0.000 0.714 2243 K HN 0.448 nan 8.250 nan 0.000 0.440 2244 I N -0.237 120.339 120.570 0.010 0.000 2.226 2244 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 2244 I C 2.200 178.310 176.117 -0.011 0.000 1.100 2244 I CA 1.015 62.311 61.300 -0.006 0.000 1.374 2244 I CB -0.290 37.709 38.000 -0.002 0.000 1.057 2244 I HN 0.026 nan 8.210 nan 0.000 0.413 2245 V N 0.372 120.281 119.914 -0.007 0.000 2.427 2245 V HA -0.191 3.928 4.120 -0.000 0.000 0.248 2245 V C 2.351 178.435 176.094 -0.017 0.000 1.051 2245 V CA 1.580 63.873 62.300 -0.011 0.000 1.048 2245 V CB 0.164 31.983 31.823 -0.007 0.000 0.666 2245 V HN 0.210 nan 8.190 nan 0.000 0.456 2246 V N -0.043 119.861 119.914 -0.017 0.000 2.358 2246 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 2246 V C 2.596 178.678 176.094 -0.021 0.000 1.047 2246 V CA 1.995 64.283 62.300 -0.020 0.000 1.035 2246 V CB -0.662 31.148 31.823 -0.021 0.000 0.658 2246 V HN 0.542 nan 8.190 nan 0.000 0.452 2247 E N 0.298 120.485 120.200 -0.021 0.000 2.204 2247 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 2247 E C 2.266 178.849 176.600 -0.029 0.000 0.989 2247 E CA 1.270 57.656 56.400 -0.024 0.000 0.824 2247 E CB -0.418 29.267 29.700 -0.025 0.000 0.756 2247 E HN 0.581 nan 8.360 nan 0.000 0.477 2248 A N 1.400 124.202 122.820 -0.030 0.000 1.897 2248 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 2248 A C 2.424 179.987 177.584 -0.035 0.000 1.181 2248 A CA 1.651 53.667 52.037 -0.036 0.000 0.620 2248 A CB -0.502 18.477 19.000 -0.036 0.000 0.821 2248 A HN 0.253 nan 8.150 nan 0.000 0.443 2249 A N -0.142 122.660 122.820 -0.031 0.000 1.883 2249 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 2249 A C 2.252 179.817 177.584 -0.032 0.000 1.186 2249 A CA 1.848 53.865 52.037 -0.033 0.000 0.624 2249 A CB -0.575 18.407 19.000 -0.031 0.000 0.822 2249 A HN 0.534 nan 8.150 nan 0.000 0.444 2250 R N -0.412 120.071 120.500 -0.028 0.000 2.103 2250 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 2250 R C 2.267 178.552 176.300 -0.026 0.000 1.142 2250 R CA 1.827 57.913 56.100 -0.025 0.000 0.960 2250 R CB -0.219 30.068 30.300 -0.022 0.000 0.858 2250 R HN 0.555 nan 8.270 nan 0.000 0.439 2251 R N -0.208 120.274 120.500 -0.030 0.000 2.235 2251 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 2251 R C 1.654 177.934 176.300 -0.032 0.000 1.059 2251 R CA 0.677 56.757 56.100 -0.032 0.000 0.997 2251 R CB 0.069 30.346 30.300 -0.039 0.000 0.884 2251 R HN 0.272 nan 8.270 nan 0.000 0.462 2252 L N 0.364 121.567 121.223 -0.034 0.000 2.640 2252 L HA 0.203 4.542 4.340 -0.000 0.000 0.230 2252 L C 0.439 177.290 176.870 -0.032 0.000 1.123 2252 L CA -0.212 54.608 54.840 -0.034 0.000 0.900 2252 L CB 0.222 42.258 42.059 -0.039 0.000 1.146 2252 L HN 0.043 nan 8.230 nan 0.000 0.484 2253 L N 0.000 121.205 121.223 -0.030 0.000 2.949 2253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2253 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 2253 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 2253 L HN 0.000 nan 8.230 nan 0.000 0.502