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 1qez_1_B DATA FIRST_RESID 2002 DATA SEQUENCE KLSPGKNAPD VVNVLVEIPQ GSNIKYEYDD EEGVIKVDRV LYTSMNYPFN DATA SEQUENCE YGFIPGTLEE DGDPLDVLVI TNYQLYPGSV IEVRPIGILY MKDEEGEDAK DATA SEQUENCE IVAVPKDKTD PSFSNIKDIN DLPQATKNKI VHFFEHYKEL EPGKYVKISG DATA SEQUENCE WGSATEAKNR IQLAIKRVSG 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 2002 K HA 0.000 nan 4.320 nan 0.000 0.191 2002 K C 0.000 176.604 176.600 0.007 0.000 0.988 2002 K CA 0.000 56.301 56.287 0.023 0.000 0.838 2002 K CB 0.000 32.517 32.500 0.028 0.000 1.064 2003 L N 1.677 122.904 121.223 0.007 0.000 2.370 2003 L HA 0.785 4.901 4.340 -0.373 0.000 0.266 2003 L C 0.219 177.086 176.870 -0.004 0.000 1.002 2003 L CA -0.969 53.861 54.840 -0.016 0.000 0.818 2003 L CB 2.516 44.545 42.059 -0.050 0.000 1.325 2003 L HN 0.405 nan 8.230 nan 0.000 0.418 2004 S N 0.397 116.087 115.700 -0.017 0.000 2.715 2004 S HA 0.630 4.876 4.470 -0.373 0.000 0.307 2004 S C -2.435 172.153 174.600 -0.021 0.000 1.119 2004 S CA -1.357 56.838 58.200 -0.008 0.000 0.937 2004 S CB 1.910 65.106 63.200 -0.007 0.000 1.150 2004 S HN 0.369 nan 8.310 nan 0.000 0.521 2005 P HA 0.270 nan 4.420 nan 0.000 0.229 2005 P C 0.571 177.854 177.300 -0.029 0.000 1.160 2005 P CA 1.138 64.226 63.100 -0.021 0.000 0.777 2005 P CB -0.331 31.365 31.700 -0.007 0.000 0.814 2006 G N -2.057 106.729 108.800 -0.023 0.000 2.627 2006 G HA2 0.181 3.917 3.960 -0.373 0.000 0.680 2006 G HA3 0.181 3.917 3.960 -0.373 0.000 0.680 2006 G C 0.626 175.516 174.900 -0.016 0.000 1.341 2006 G CA -0.206 44.880 45.100 -0.023 0.000 0.835 2006 G HN 0.134 nan 8.290 nan 0.000 0.643 2007 K N -0.310 120.082 120.400 -0.014 0.000 2.280 2007 K HA 0.001 4.097 4.320 -0.373 0.000 0.202 2007 K C 1.511 178.106 176.600 -0.009 0.000 1.047 2007 K CA 2.118 58.399 56.287 -0.010 0.000 0.942 2007 K CB -0.255 32.239 32.500 -0.009 0.000 0.739 2007 K HN 0.599 nan 8.250 nan 0.000 0.457 2008 N N -0.392 118.301 118.700 -0.011 0.000 2.238 2008 N HA 0.320 4.836 4.740 -0.373 0.000 0.222 2008 N C -0.105 175.399 175.510 -0.010 0.000 1.133 2008 N CA 0.289 53.334 53.050 -0.009 0.000 0.854 2008 N CB 0.750 39.232 38.487 -0.009 0.000 1.041 2008 N HN 0.553 nan 8.380 nan 0.000 0.510 2009 A N 1.494 124.307 122.820 -0.011 0.000 2.498 2009 A HA 0.245 4.341 4.320 -0.373 0.000 0.239 2009 A C -1.161 176.418 177.584 -0.007 0.000 1.068 2009 A CA -0.517 51.513 52.037 -0.012 0.000 0.766 2009 A CB 0.219 19.213 19.000 -0.011 0.000 1.003 2009 A HN 0.097 nan 8.150 nan 0.000 0.497 2010 P HA 0.097 nan 4.420 nan 0.000 0.262 2010 P C 0.063 177.356 177.300 -0.013 0.000 1.304 2010 P CA 0.118 63.211 63.100 -0.011 0.000 0.859 2010 P CB 0.449 32.144 31.700 -0.008 0.000 1.310 2011 D N 0.005 120.399 120.400 -0.010 0.000 2.178 2011 D HA -0.013 4.403 4.640 -0.373 0.000 0.202 2011 D C 0.489 176.781 176.300 -0.013 0.000 0.974 2011 D CA 1.153 55.148 54.000 -0.009 0.000 0.841 2011 D CB 0.517 41.314 40.800 -0.005 0.000 0.953 2011 D HN 0.078 nan 8.370 nan 0.000 0.478 2012 V N 1.064 120.968 119.914 -0.017 0.000 2.668 2012 V HA 0.276 4.172 4.120 -0.373 0.000 0.304 2012 V C -0.309 175.768 176.094 -0.028 0.000 1.071 2012 V CA -0.808 61.479 62.300 -0.022 0.000 0.894 2012 V CB 2.537 34.350 31.823 -0.016 0.000 1.008 2012 V HN -0.038 nan 8.190 nan 0.000 0.425 2013 V N 1.783 121.674 119.914 -0.040 0.000 3.001 2013 V HA 0.752 4.648 4.120 -0.373 0.000 0.314 2013 V C -0.502 175.553 176.094 -0.065 0.000 1.099 2013 V CA -1.005 61.266 62.300 -0.047 0.000 0.989 2013 V CB 2.426 34.220 31.823 -0.048 0.000 1.040 2013 V HN 0.684 nan 8.190 nan 0.000 0.434 2014 N N 1.063 119.719 118.700 -0.074 0.000 2.514 2014 N HA 0.622 5.138 4.740 -0.373 0.000 0.277 2014 N C -0.816 174.605 175.510 -0.149 0.000 1.126 2014 N CA -0.151 52.838 53.050 -0.102 0.000 0.978 2014 N CB 1.662 40.089 38.487 -0.100 0.000 1.106 2014 N HN 0.680 nan 8.380 nan 0.000 0.461 2015 V N 2.851 122.658 119.914 -0.179 0.000 2.483 2015 V HA 0.304 4.200 4.120 -0.373 0.000 0.297 2015 V C -0.062 175.843 176.094 -0.315 0.000 1.027 2015 V CA -0.839 61.310 62.300 -0.252 0.000 0.855 2015 V CB 2.047 33.753 31.823 -0.195 0.000 0.995 2015 V HN 0.485 nan 8.190 nan 0.000 0.424 2016 L N 6.181 127.085 121.223 -0.532 0.000 2.261 2016 L HA 0.505 4.621 4.340 -0.373 0.000 0.289 2016 L C -0.231 176.392 176.870 -0.411 0.000 1.059 2016 L CA -0.220 54.297 54.840 -0.539 0.000 0.816 2016 L CB 1.151 42.685 42.059 -0.874 0.000 1.191 2016 L HN 0.480 nan 8.230 nan 0.000 0.431 2017 V N 5.854 125.641 119.914 -0.212 0.000 2.637 2017 V HA 0.067 3.963 4.120 -0.373 0.000 0.296 2017 V C 0.710 176.787 176.094 -0.027 0.000 1.046 2017 V CA 0.275 62.516 62.300 -0.099 0.000 1.066 2017 V CB 1.239 33.034 31.823 -0.047 0.000 0.968 2017 V HN 0.907 nan 8.190 nan 0.000 0.483 2018 E N 3.372 123.616 120.200 0.072 0.000 2.288 2018 E HA 0.338 4.464 4.350 -0.373 0.000 0.200 2018 E C -0.151 176.528 176.600 0.131 0.000 0.880 2018 E CA 0.131 56.632 56.400 0.168 0.000 0.971 2018 E CB 0.712 30.613 29.700 0.335 0.000 0.954 2018 E HN 0.588 nan 8.360 nan 0.000 0.489 2019 I N 3.806 124.444 120.570 0.113 0.000 2.382 2019 I HA 0.270 4.216 4.170 -0.373 0.000 0.285 2019 I C -2.474 173.616 176.117 -0.044 0.000 1.007 2019 I CA -2.561 58.732 61.300 -0.011 0.000 1.142 2019 I CB 1.641 39.421 38.000 -0.366 0.000 1.289 2019 I HN -0.156 nan 8.210 nan 0.000 0.453 2020 P HA 0.004 nan 4.420 nan 0.000 0.271 2020 P C -0.763 176.495 177.300 -0.070 0.000 1.218 2020 P CA -0.323 62.739 63.100 -0.063 0.000 0.780 2020 P CB 0.708 32.349 31.700 -0.100 0.000 0.901 2021 Q N 1.072 120.831 119.800 -0.068 0.000 2.349 2021 Q HA 0.248 4.364 4.340 -0.373 0.000 0.287 2021 Q C 1.114 177.064 176.000 -0.083 0.000 1.044 2021 Q CA 1.106 56.854 55.803 -0.093 0.000 0.918 2021 Q CB -0.452 28.230 28.738 -0.093 0.000 1.242 2021 Q HN 0.843 nan 8.270 nan 0.000 0.405 2022 G N 2.195 110.933 108.800 -0.103 0.000 2.253 2022 G HA2 -0.320 3.416 3.960 -0.373 0.000 0.251 2022 G HA3 -0.320 3.416 3.960 -0.373 0.000 0.251 2022 G C 0.220 175.109 174.900 -0.018 0.000 0.998 2022 G CA 0.287 45.345 45.100 -0.069 0.000 0.621 2022 G HN 0.812 nan 8.290 nan 0.000 0.524 2023 S N 1.075 116.779 115.700 0.006 0.000 2.579 2023 S HA 0.424 4.670 4.470 -0.373 0.000 0.275 2023 S C 1.268 175.961 174.600 0.154 0.000 1.345 2023 S CA 0.735 58.974 58.200 0.064 0.000 1.031 2023 S CB 0.489 63.719 63.200 0.051 0.000 0.892 2023 S HN 0.966 nan 8.310 nan 0.000 0.529 2024 N N 3.518 122.300 118.700 0.137 0.000 2.241 2024 N HA 0.161 4.677 4.740 -0.373 0.000 0.238 2024 N C -0.777 174.815 175.510 0.137 0.000 1.244 2024 N CA -0.173 52.980 53.050 0.171 0.000 0.880 2024 N CB 0.029 38.582 38.487 0.110 0.000 1.179 2024 N HN 0.510 nan 8.380 nan 0.000 0.513 2025 I N 0.994 121.603 120.570 0.065 0.000 2.389 2025 I HA 0.228 4.174 4.170 -0.373 0.000 0.288 2025 I C -0.033 175.978 176.117 -0.176 0.000 0.999 2025 I CA -0.769 60.467 61.300 -0.106 0.000 1.129 2025 I CB 2.211 40.035 38.000 -0.293 0.000 1.288 2025 I HN -0.120 nan 8.210 nan 0.000 0.444 2026 K N 6.900 127.232 120.400 -0.113 0.000 2.219 2026 K HA 0.264 4.360 4.320 -0.373 0.000 0.280 2026 K C -1.202 175.316 176.600 -0.137 0.000 1.104 2026 K CA -0.279 55.965 56.287 -0.072 0.000 0.925 2026 K CB 0.269 32.815 32.500 0.077 0.000 1.261 2026 K HN 0.362 nan 8.250 nan 0.000 0.445 2027 Y N 1.792 122.089 120.300 -0.005 0.000 2.307 2027 Y HA 0.195 4.523 4.550 -0.368 0.000 0.324 2027 Y C 0.431 176.388 175.900 0.095 0.000 1.238 2027 Y CA -0.049 58.079 58.100 0.047 0.000 1.280 2027 Y CB 1.135 39.624 38.460 0.049 0.000 1.248 2027 Y HN 0.453 nan 8.280 nan 0.000 0.508 2028 E N 1.327 121.705 120.200 0.298 0.000 2.290 2028 E HA 0.097 4.223 4.350 -0.373 0.000 0.274 2028 E C -1.926 174.830 176.600 0.261 0.000 0.889 2028 E CA -0.977 55.578 56.400 0.257 0.000 0.760 2028 E CB 1.993 31.787 29.700 0.158 0.000 1.206 2028 E HN 0.570 nan 8.360 nan 0.000 0.419 2029 Y N 3.051 123.482 120.300 0.218 0.000 2.359 2029 Y HA 0.102 4.426 4.550 -0.376 0.000 0.334 2029 Y C -0.322 175.652 175.900 0.124 0.000 1.058 2029 Y CA -0.076 58.147 58.100 0.204 0.000 1.244 2029 Y CB 0.684 39.351 38.460 0.345 0.000 1.187 2029 Y HN 0.329 nan 8.280 nan 0.000 0.510 2030 D N 5.237 125.288 120.400 -0.581 0.000 2.443 2030 D HA 0.081 4.497 4.640 -0.373 0.000 0.221 2030 D C 0.126 176.064 176.300 -0.604 0.000 1.097 2030 D CA -0.335 53.426 54.000 -0.400 0.000 0.865 2030 D CB 0.829 41.495 40.800 -0.224 0.000 1.034 2030 D HN 0.795 nan 8.370 nan 0.000 0.511 2031 D N 2.984 123.226 120.400 -0.262 0.000 2.182 2031 D HA -0.218 4.198 4.640 -0.373 0.000 0.201 2031 D C 1.336 177.623 176.300 -0.022 0.000 0.986 2031 D CA 1.170 55.188 54.000 0.029 0.000 0.847 2031 D CB 0.133 41.053 40.800 0.199 0.000 0.942 2031 D HN 0.526 nan 8.370 nan 0.000 0.467 2032 E N 1.050 121.216 120.200 -0.056 0.000 1.998 2032 E HA -0.180 3.946 4.350 -0.373 0.000 0.196 2032 E C 2.011 178.583 176.600 -0.046 0.000 1.003 2032 E CA 1.193 57.572 56.400 -0.035 0.000 0.829 2032 E CB -0.357 29.321 29.700 -0.035 0.000 0.777 2032 E HN 0.458 nan 8.360 nan 0.000 0.460 2033 E N 0.074 120.228 120.200 -0.077 0.000 2.265 2033 E HA -0.077 4.049 4.350 -0.373 0.000 0.196 2033 E C 1.160 177.713 176.600 -0.079 0.000 0.996 2033 E CA 0.711 57.070 56.400 -0.067 0.000 0.832 2033 E CB -0.116 29.543 29.700 -0.069 0.000 0.756 2033 E HN 0.504 nan 8.360 nan 0.000 0.491 2034 G N 1.398 110.106 108.800 -0.153 0.000 2.198 2034 G HA2 -0.271 3.465 3.960 -0.373 0.000 0.257 2034 G HA3 -0.271 3.465 3.960 -0.373 0.000 0.257 2034 G C 0.296 175.114 174.900 -0.137 0.000 1.042 2034 G CA 0.487 45.513 45.100 -0.123 0.000 0.791 2034 G HN 0.313 nan 8.290 nan 0.000 0.502 2035 V N -2.870 116.887 119.914 -0.262 0.000 3.141 2035 V HA 0.823 4.719 4.120 -0.373 0.000 0.312 2035 V C 0.431 176.443 176.094 -0.137 0.000 1.157 2035 V CA -1.987 60.244 62.300 -0.115 0.000 1.041 2035 V CB 2.106 33.903 31.823 -0.043 0.000 1.071 2035 V HN 0.160 nan 8.190 nan 0.000 0.441 2036 I N 2.069 122.662 120.570 0.039 0.000 2.312 2036 I HA 0.452 4.398 4.170 -0.373 0.000 0.291 2036 I C 0.268 176.474 176.117 0.148 0.000 1.031 2036 I CA -0.013 61.364 61.300 0.127 0.000 1.293 2036 I CB 0.882 38.957 38.000 0.124 0.000 1.403 2036 I HN 0.752 nan 8.210 nan 0.000 0.484 2037 K N 4.616 125.106 120.400 0.151 0.000 2.118 2037 K HA 0.504 4.600 4.320 -0.373 0.000 0.254 2037 K C -0.758 175.951 176.600 0.181 0.000 0.961 2037 K CA -0.770 55.599 56.287 0.136 0.000 0.876 2037 K CB 2.581 35.116 32.500 0.058 0.000 1.077 2037 K HN 0.229 nan 8.250 nan 0.000 0.440 2038 V N 3.209 123.184 119.914 0.101 0.000 2.339 2038 V HA -0.040 3.856 4.120 -0.373 0.000 0.261 2038 V C 0.885 176.960 176.094 -0.031 0.000 1.058 2038 V CA 0.192 62.464 62.300 -0.047 0.000 0.897 2038 V CB 0.725 32.497 31.823 -0.086 0.000 1.052 2038 V HN 0.838 nan 8.190 nan 0.000 0.480 2039 D N 4.344 124.727 120.400 -0.029 0.000 2.084 2039 D HA -0.031 4.385 4.640 -0.373 0.000 0.196 2039 D C 0.988 177.283 176.300 -0.009 0.000 0.985 2039 D CA 1.239 55.237 54.000 -0.003 0.000 0.826 2039 D CB 0.357 41.166 40.800 0.015 0.000 0.978 2039 D HN 0.677 nan 8.370 nan 0.000 0.456 2040 R N -1.832 118.651 120.500 -0.027 0.000 2.753 2040 R HA 0.337 4.453 4.340 -0.373 0.000 0.272 2040 R C -2.073 174.234 176.300 0.012 0.000 1.034 2040 R CA -0.853 55.257 56.100 0.017 0.000 0.869 2040 R CB 0.725 31.044 30.300 0.032 0.000 1.264 2040 R HN -0.132 nan 8.270 nan 0.000 0.481 2041 V N 3.462 123.425 119.914 0.081 0.000 2.348 2041 V HA 0.242 4.138 4.120 -0.373 0.000 0.270 2041 V C 0.955 177.164 176.094 0.191 0.000 1.037 2041 V CA -0.815 61.537 62.300 0.086 0.000 0.872 2041 V CB 1.052 32.913 31.823 0.063 0.000 1.002 2041 V HN 0.550 nan 8.190 nan 0.000 0.464 2042 L N 5.743 127.058 121.223 0.154 0.000 2.769 2042 L HA -0.142 3.974 4.340 -0.373 0.000 0.293 2042 L C 1.084 178.114 176.870 0.267 0.000 1.224 2042 L CA 0.408 55.341 54.840 0.156 0.000 0.906 2042 L CB -0.186 41.972 42.059 0.165 0.000 1.193 2042 L HN 0.673 nan 8.230 nan 0.000 0.488 2043 Y N 0.794 121.089 120.300 -0.009 0.000 2.571 2043 Y HA -0.046 4.324 4.550 -0.300 0.000 0.294 2043 Y C 1.741 177.637 175.900 -0.007 0.000 1.141 2043 Y CA 0.017 58.108 58.100 -0.015 0.000 1.308 2043 Y CB -0.769 37.671 38.460 -0.035 0.000 1.002 2043 Y HN 0.596 nan 8.280 nan 0.000 0.551 2044 T N -3.664 110.983 114.554 0.155 0.000 2.944 2044 T HA 0.298 4.424 4.350 -0.373 0.000 0.284 2044 T C 0.528 175.283 174.700 0.091 0.000 1.010 2044 T CA -0.881 61.278 62.100 0.097 0.000 1.025 2044 T CB 2.061 70.968 68.868 0.065 0.000 1.079 2044 T HN -0.052 nan 8.240 nan 0.000 0.516 2045 S N 1.552 117.295 115.700 0.073 0.000 3.697 2045 S HA 0.340 4.586 4.470 -0.373 0.000 0.207 2045 S C -0.097 174.547 174.600 0.073 0.000 1.459 2045 S CA -0.666 57.572 58.200 0.064 0.000 1.122 2045 S CB -1.476 61.751 63.200 0.045 0.000 1.311 2045 S HN 0.548 nan 8.310 nan 0.000 0.487 2046 M N 2.243 121.902 119.600 0.098 0.000 2.755 2046 M HA 0.564 4.821 4.480 -0.373 0.000 0.298 2046 M C -0.691 175.676 176.300 0.111 0.000 1.251 2046 M CA -0.988 54.386 55.300 0.123 0.000 0.817 2046 M CB 1.948 34.663 32.600 0.192 0.000 1.760 2046 M HN 0.350 nan 8.290 nan 0.000 0.473 2047 N N -0.297 118.433 118.700 0.050 0.000 2.405 2047 N HA 0.293 4.809 4.740 -0.373 0.000 0.274 2047 N C -2.026 173.228 175.510 -0.425 0.000 1.170 2047 N CA -0.694 52.330 53.050 -0.043 0.000 0.848 2047 N CB 1.193 39.664 38.487 -0.026 0.000 1.629 2047 N HN 0.500 nan 8.380 nan 0.000 0.481 2048 Y N 1.216 121.153 120.300 -0.605 0.000 2.745 2048 Y HA 0.089 4.414 4.550 -0.374 0.000 0.335 2048 Y C -1.123 174.128 175.900 -1.082 0.000 1.212 2048 Y CA -0.690 56.680 58.100 -1.217 0.000 1.535 2048 Y CB 0.382 38.345 38.460 -0.829 0.000 1.220 2048 Y HN 0.414 nan 8.280 nan 0.000 0.531 2049 P HA 0.042 nan 4.420 nan 0.000 0.255 2049 P C -1.054 176.017 177.300 -0.382 0.000 1.427 2049 P CA 0.478 63.192 63.100 -0.643 0.000 0.863 2049 P CB -0.385 31.033 31.700 -0.469 0.000 1.444 2050 F N -3.748 116.113 119.950 -0.149 0.000 2.842 2050 F HA 0.399 4.695 4.527 -0.384 0.000 0.319 2050 F C -1.059 174.725 175.800 -0.026 0.000 1.159 2050 F CA -1.696 56.256 58.000 -0.080 0.000 0.902 2050 F CB -0.054 38.925 39.000 -0.035 0.000 1.311 2050 F HN -0.397 nan 8.300 nan 0.000 0.453 2051 N N 0.995 119.842 118.700 0.245 0.000 2.488 2051 N HA 0.189 4.705 4.740 -0.373 0.000 0.274 2051 N C -1.757 173.960 175.510 0.345 0.000 1.111 2051 N CA -0.085 53.063 53.050 0.163 0.000 0.974 2051 N CB 1.399 39.904 38.487 0.029 0.000 1.089 2051 N HN 0.751 nan 8.380 nan 0.000 0.465 2052 Y N 0.808 121.211 120.300 0.173 0.000 2.377 2052 Y HA 0.613 4.950 4.550 -0.355 0.000 0.339 2052 Y C 0.341 176.303 175.900 0.103 0.000 1.011 2052 Y CA -0.209 58.024 58.100 0.221 0.000 1.093 2052 Y CB 1.257 39.891 38.460 0.290 0.000 1.201 2052 Y HN 0.615 nan 8.280 nan 0.000 0.455 2053 G N 3.614 112.162 108.800 -0.420 0.000 2.490 2053 G HA2 0.451 4.188 3.960 -0.373 0.000 0.308 2053 G HA3 0.451 4.188 3.960 -0.373 0.000 0.308 2053 G C -2.067 172.674 174.900 -0.267 0.000 1.286 2053 G CA -0.577 44.383 45.100 -0.234 0.000 0.825 2053 G HN 0.796 nan 8.290 nan 0.000 0.479 2054 F N -1.288 118.548 119.950 -0.191 0.000 2.613 2054 F HA 0.816 5.118 4.527 -0.375 0.000 0.314 2054 F C -0.687 175.043 175.800 -0.118 0.000 1.075 2054 F CA -1.706 56.202 58.000 -0.154 0.000 0.945 2054 F CB 1.368 40.323 39.000 -0.076 0.000 1.310 2054 F HN 0.390 nan 8.300 nan 0.000 0.467 2055 I N 4.369 124.982 120.570 0.072 0.000 2.322 2055 I HA 0.255 4.201 4.170 -0.373 0.000 0.292 2055 I C -2.099 174.114 176.117 0.160 0.000 1.060 2055 I CA -1.900 59.398 61.300 -0.004 0.000 1.309 2055 I CB 0.734 38.735 38.000 0.001 0.000 1.415 2055 I HN 0.336 nan 8.210 nan 0.000 0.492 2056 P HA 0.045 nan 4.420 nan 0.000 0.269 2056 P C 0.665 178.034 177.300 0.115 0.000 1.209 2056 P CA 0.335 63.551 63.100 0.193 0.000 0.776 2056 P CB 0.818 32.539 31.700 0.035 0.000 0.876 2057 G N 0.724 109.596 108.800 0.120 0.000 2.160 2057 G HA2 -0.151 3.585 3.960 -0.373 0.000 0.244 2057 G HA3 -0.151 3.585 3.960 -0.373 0.000 0.244 2057 G C 0.083 175.013 174.900 0.051 0.000 1.022 2057 G CA 0.339 45.478 45.100 0.065 0.000 0.741 2057 G HN 0.939 nan 8.290 nan 0.000 0.508 2058 T N -2.767 111.825 114.554 0.063 0.000 2.906 2058 T HA 0.790 4.916 4.350 -0.373 0.000 0.295 2058 T C -0.849 173.868 174.700 0.028 0.000 1.061 2058 T CA -0.746 61.379 62.100 0.041 0.000 1.000 2058 T CB 2.861 71.756 68.868 0.044 0.000 1.103 2058 T HN 1.384 nan 8.240 nan 0.000 0.486 2059 L N 0.918 122.150 121.223 0.015 0.000 2.464 2059 L HA 0.665 4.782 4.340 -0.373 0.000 0.266 2059 L C -0.879 175.993 176.870 0.004 0.000 0.965 2059 L CA -0.361 54.481 54.840 0.004 0.000 0.833 2059 L CB 1.989 44.050 42.059 0.002 0.000 1.296 2059 L HN 0.766 nan 8.230 nan 0.000 0.405 2060 E N 2.365 122.565 120.200 -0.000 0.000 2.239 2060 E HA 0.246 4.372 4.350 -0.373 0.000 0.261 2060 E C 0.030 176.630 176.600 -0.000 0.000 1.016 2060 E CA -0.473 55.928 56.400 0.002 0.000 0.882 2060 E CB 1.497 31.198 29.700 0.001 0.000 1.190 2060 E HN 0.678 nan 8.360 nan 0.000 0.415 2061 E N 0.374 120.575 120.200 0.002 0.000 2.267 2061 E HA -0.205 3.921 4.350 -0.373 0.000 0.197 2061 E C 0.561 177.159 176.600 -0.004 0.000 0.998 2061 E CA 1.286 57.686 56.400 -0.000 0.000 0.830 2061 E CB 0.100 29.800 29.700 0.001 0.000 0.751 2061 E HN 0.346 nan 8.360 nan 0.000 0.491 2062 D N -1.391 119.006 120.400 -0.005 0.000 2.328 2062 D HA 0.047 4.463 4.640 -0.373 0.000 0.226 2062 D C 1.214 177.507 176.300 -0.011 0.000 1.066 2062 D CA 0.633 54.628 54.000 -0.008 0.000 0.861 2062 D CB 0.097 40.892 40.800 -0.008 0.000 0.912 2062 D HN 0.151 nan 8.370 nan 0.000 0.521 2063 G N -0.382 108.411 108.800 -0.011 0.000 2.184 2063 G HA2 -0.255 3.481 3.960 -0.373 0.000 0.264 2063 G HA3 -0.255 3.481 3.960 -0.373 0.000 0.264 2063 G C -0.240 174.645 174.900 -0.024 0.000 0.975 2063 G CA 0.338 45.429 45.100 -0.015 0.000 0.642 2063 G HN 0.450 nan 8.290 nan 0.000 0.536 2064 D N 0.662 121.047 120.400 -0.026 0.000 2.299 2064 D HA 0.581 4.997 4.640 -0.373 0.000 0.243 2064 D C -2.241 174.032 176.300 -0.046 0.000 0.982 2064 D CA -1.540 52.432 54.000 -0.047 0.000 0.924 2064 D CB 1.686 42.465 40.800 -0.034 0.000 1.238 2064 D HN 0.040 nan 8.370 nan 0.000 0.484 2065 P HA 0.092 nan 4.420 nan 0.000 0.272 2065 P C -0.289 177.019 177.300 0.013 0.000 1.240 2065 P CA -0.681 62.397 63.100 -0.036 0.000 0.791 2065 P CB 0.528 32.169 31.700 -0.098 0.000 0.978 2066 L N 2.426 123.676 121.223 0.046 0.000 2.360 2066 L HA 0.175 4.291 4.340 -0.373 0.000 0.276 2066 L C -0.095 176.796 176.870 0.036 0.000 1.121 2066 L CA 0.388 55.244 54.840 0.026 0.000 0.845 2066 L CB -0.790 41.273 42.059 0.007 0.000 1.143 2066 L HN 0.254 nan 8.230 nan 0.000 0.452 2067 D N 3.796 124.192 120.400 -0.006 0.000 2.329 2067 D HA 0.442 4.859 4.640 -0.373 0.000 0.246 2067 D C -0.651 175.546 176.300 -0.173 0.000 1.111 2067 D CA -0.031 53.912 54.000 -0.095 0.000 0.941 2067 D CB 1.765 42.531 40.800 -0.057 0.000 1.169 2067 D HN 0.309 nan 8.370 nan 0.000 0.441 2068 V N 1.445 121.176 119.914 -0.306 0.000 2.760 2068 V HA 0.213 4.109 4.120 -0.373 0.000 0.309 2068 V C -0.658 175.248 176.094 -0.314 0.000 1.077 2068 V CA -0.873 61.273 62.300 -0.258 0.000 0.910 2068 V CB 2.032 33.735 31.823 -0.199 0.000 1.008 2068 V HN 0.259 nan 8.190 nan 0.000 0.424 2069 L N 4.822 125.873 121.223 -0.288 0.000 2.287 2069 L HA 0.450 4.566 4.340 -0.373 0.000 0.280 2069 L C -0.038 176.691 176.870 -0.234 0.000 1.055 2069 L CA 0.028 54.613 54.840 -0.426 0.000 0.863 2069 L CB 1.321 42.918 42.059 -0.770 0.000 1.245 2069 L HN 0.472 nan 8.230 nan 0.000 0.432 2070 V N 5.023 124.874 119.914 -0.106 0.000 2.408 2070 V HA 0.276 4.172 4.120 -0.373 0.000 0.267 2070 V C 0.597 176.626 176.094 -0.108 0.000 1.047 2070 V CA -0.284 61.944 62.300 -0.120 0.000 0.937 2070 V CB 0.841 32.598 31.823 -0.110 0.000 0.999 2070 V HN 0.444 nan 8.190 nan 0.000 0.472 2071 I N 6.238 126.682 120.570 -0.209 0.000 2.304 2071 I HA 0.498 4.444 4.170 -0.373 0.000 0.291 2071 I C 0.534 176.318 176.117 -0.555 0.000 1.018 2071 I CA 0.275 61.432 61.300 -0.239 0.000 1.260 2071 I CB 1.308 39.206 38.000 -0.170 0.000 1.390 2071 I HN 0.866 nan 8.210 nan 0.000 0.475 2072 T N 1.338 115.630 114.554 -0.437 0.000 2.754 2072 T HA 0.369 4.495 4.350 -0.373 0.000 0.296 2072 T C -0.409 174.119 174.700 -0.286 0.000 1.205 2072 T CA -1.005 60.747 62.100 -0.580 0.000 1.009 2072 T CB 1.442 69.615 68.868 -1.159 0.000 1.368 2072 T HN 0.500 nan 8.240 nan 0.000 0.509 2073 N N -0.160 118.391 118.700 -0.248 0.000 2.467 2073 N HA 0.411 4.927 4.740 -0.373 0.000 0.278 2073 N C -1.015 174.531 175.510 0.061 0.000 1.306 2073 N CA -0.731 52.315 53.050 -0.007 0.000 0.905 2073 N CB -0.081 38.494 38.487 0.147 0.000 1.236 2073 N HN 0.746 nan 8.380 nan 0.000 0.509 2074 Y N -2.535 117.804 120.300 0.065 0.000 2.624 2074 Y HA 0.462 4.789 4.550 -0.371 0.000 0.334 2074 Y C -1.253 174.643 175.900 -0.007 0.000 1.155 2074 Y CA -1.681 56.434 58.100 0.025 0.000 1.046 2074 Y CB 0.921 39.403 38.460 0.037 0.000 1.316 2074 Y HN -0.067 nan 8.280 nan 0.000 0.457 2075 Q N 2.319 122.198 119.800 0.132 0.000 2.214 2075 Q HA 0.776 4.892 4.340 -0.373 0.000 0.251 2075 Q C -1.224 174.795 176.000 0.033 0.000 0.936 2075 Q CA -0.944 54.867 55.803 0.014 0.000 0.894 2075 Q CB 2.364 31.055 28.738 -0.078 0.000 1.252 2075 Q HN 0.655 nan 8.270 nan 0.000 0.448 2076 L N 0.897 122.113 121.223 -0.012 0.000 2.313 2076 L HA 0.487 4.603 4.340 -0.373 0.000 0.268 2076 L C -0.799 176.016 176.870 -0.091 0.000 1.010 2076 L CA -1.292 53.560 54.840 0.020 0.000 0.814 2076 L CB 0.916 43.017 42.059 0.070 0.000 1.304 2076 L HN 0.602 nan 8.230 nan 0.000 0.441 2077 Y N 1.016 121.310 120.300 -0.010 0.000 2.319 2077 Y HA 0.211 4.537 4.550 -0.372 0.000 0.328 2077 Y C -1.909 173.949 175.900 -0.069 0.000 1.133 2077 Y CA -1.809 56.266 58.100 -0.042 0.000 1.265 2077 Y CB 0.323 38.760 38.460 -0.038 0.000 1.218 2077 Y HN 0.282 nan 8.280 nan 0.000 0.508 2078 P HA 0.042 nan 4.420 nan 0.000 0.262 2078 P C 0.665 177.966 177.300 0.002 0.000 1.182 2078 P CA 1.470 64.533 63.100 -0.062 0.000 0.761 2078 P CB 0.468 32.008 31.700 -0.267 0.000 0.795 2079 G N 1.714 110.514 108.800 -0.001 0.000 2.175 2079 G HA2 -0.213 3.523 3.960 -0.373 0.000 0.244 2079 G HA3 -0.213 3.523 3.960 -0.373 0.000 0.244 2079 G C 0.260 175.134 174.900 -0.044 0.000 0.982 2079 G CA 0.224 45.321 45.100 -0.006 0.000 0.641 2079 G HN 0.798 nan 8.290 nan 0.000 0.527 2080 S N -0.762 114.923 115.700 -0.026 0.000 2.617 2080 S HA 0.800 5.046 4.470 -0.373 0.000 0.283 2080 S C -0.054 174.498 174.600 -0.079 0.000 1.189 2080 S CA -0.408 57.774 58.200 -0.029 0.000 1.036 2080 S CB 2.826 66.047 63.200 0.036 0.000 1.014 2080 S HN 0.956 nan 8.310 nan 0.000 0.522 2081 V N 2.647 122.512 119.914 -0.083 0.000 2.483 2081 V HA 0.605 4.501 4.120 -0.373 0.000 0.295 2081 V C -0.161 175.891 176.094 -0.071 0.000 1.035 2081 V CA -0.746 61.487 62.300 -0.112 0.000 0.896 2081 V CB 1.298 33.049 31.823 -0.120 0.000 0.986 2081 V HN 0.952 nan 8.190 nan 0.000 0.447 2082 I N 2.558 123.081 120.570 -0.079 0.000 2.730 2082 I HA 0.534 4.480 4.170 -0.373 0.000 0.298 2082 I C -0.431 175.650 176.117 -0.060 0.000 1.089 2082 I CA -0.495 60.777 61.300 -0.047 0.000 1.041 2082 I CB 2.438 40.424 38.000 -0.023 0.000 1.235 2082 I HN 0.651 nan 8.210 nan 0.000 0.423 2083 E N 6.254 126.430 120.200 -0.040 0.000 2.146 2083 E HA 0.408 4.534 4.350 -0.373 0.000 0.282 2083 E C -0.840 175.736 176.600 -0.040 0.000 0.989 2083 E CA -0.522 55.853 56.400 -0.042 0.000 0.799 2083 E CB 1.916 31.600 29.700 -0.027 0.000 1.088 2083 E HN 0.457 nan 8.360 nan 0.000 0.397 2084 V N 0.704 120.584 119.914 -0.056 0.000 3.103 2084 V HA 0.604 4.500 4.120 -0.373 0.000 0.318 2084 V C -0.333 175.731 176.094 -0.051 0.000 1.114 2084 V CA -1.155 61.108 62.300 -0.063 0.000 1.020 2084 V CB 1.995 33.763 31.823 -0.092 0.000 1.085 2084 V HN 0.568 nan 8.190 nan 0.000 0.446 2085 R N 2.043 122.513 120.500 -0.050 0.000 2.310 2085 R HA 0.533 4.649 4.340 -0.373 0.000 0.324 2085 R C -2.790 173.483 176.300 -0.044 0.000 0.955 2085 R CA -1.931 54.148 56.100 -0.035 0.000 0.830 2085 R CB 2.062 32.352 30.300 -0.017 0.000 1.154 2085 R HN 0.595 nan 8.270 nan 0.000 0.458 2086 P HA 0.061 nan 4.420 nan 0.000 0.271 2086 P C 0.248 177.531 177.300 -0.027 0.000 1.216 2086 P CA 0.114 63.189 63.100 -0.042 0.000 0.771 2086 P CB 0.532 32.209 31.700 -0.038 0.000 0.864 2087 I N -0.157 120.397 120.570 -0.026 0.000 4.327 2087 I HA 0.582 4.528 4.170 -0.373 0.000 0.331 2087 I C 0.554 176.672 176.117 0.002 0.000 1.348 2087 I CA -0.115 61.178 61.300 -0.012 0.000 1.152 2087 I CB 0.644 38.635 38.000 -0.016 0.000 1.151 2087 I HN 0.388 nan 8.210 nan 0.000 0.410 2088 G N 1.386 110.191 108.800 0.007 0.000 2.340 2088 G HA2 0.550 4.286 3.960 -0.373 0.000 0.299 2088 G HA3 0.550 4.286 3.960 -0.373 0.000 0.299 2088 G C -2.177 172.723 174.900 0.000 0.000 1.291 2088 G CA -0.431 44.694 45.100 0.040 0.000 0.841 2088 G HN 0.162 nan 8.290 nan 0.000 0.500 2089 I N -0.815 119.747 120.570 -0.014 0.000 2.827 2089 I HA 0.722 4.668 4.170 -0.373 0.000 0.298 2089 I C -1.924 173.987 176.117 -0.343 0.000 1.235 2089 I CA -1.155 60.008 61.300 -0.228 0.000 1.021 2089 I CB 2.196 39.967 38.000 -0.380 0.000 1.259 2089 I HN 0.616 nan 8.210 nan 0.000 0.427 2090 L N 7.263 128.176 121.223 -0.515 0.000 2.325 2090 L HA 0.552 4.668 4.340 -0.373 0.000 0.281 2090 L C -1.685 174.796 176.870 -0.648 0.000 1.004 2090 L CA -0.141 54.288 54.840 -0.685 0.000 0.823 2090 L CB 1.233 42.835 42.059 -0.761 0.000 1.236 2090 L HN 0.415 nan 8.230 nan 0.000 0.415 2091 Y N 6.206 126.306 120.300 -0.333 0.000 2.320 2091 Y HA 0.714 5.038 4.550 -0.377 0.000 0.334 2091 Y C 0.477 176.222 175.900 -0.259 0.000 1.055 2091 Y CA -0.508 57.452 58.100 -0.234 0.000 1.143 2091 Y CB 1.409 39.779 38.460 -0.149 0.000 1.193 2091 Y HN 0.646 nan 8.280 nan 0.000 0.477 2092 M N 0.225 119.788 119.600 -0.063 0.000 2.721 2092 M HA 0.965 5.221 4.480 -0.373 0.000 0.271 2092 M C -1.646 174.608 176.300 -0.077 0.000 1.259 2092 M CA -1.103 54.130 55.300 -0.113 0.000 0.835 2092 M CB 1.973 34.437 32.600 -0.228 0.000 1.689 2092 M HN 0.417 nan 8.290 nan 0.000 0.470 2093 K N 1.239 121.593 120.400 -0.075 0.000 2.443 2093 K HA 0.769 4.865 4.320 -0.373 0.000 0.252 2093 K C -1.699 174.796 176.600 -0.175 0.000 0.933 2093 K CA -0.321 55.920 56.287 -0.077 0.000 0.792 2093 K CB 1.555 34.050 32.500 -0.008 0.000 1.185 2093 K HN 0.907 nan 8.250 nan 0.000 0.425 2094 D N -1.027 119.198 120.400 -0.292 0.000 2.727 2094 D HA 0.204 4.620 4.640 -0.373 0.000 0.264 2094 D C 0.945 176.781 176.300 -0.773 0.000 1.101 2094 D CA -0.033 53.590 54.000 -0.628 0.000 1.122 2094 D CB 0.558 41.124 40.800 -0.389 0.000 1.390 2094 D HN 0.462 nan 8.370 nan 0.000 0.606 2095 E N 0.060 119.706 120.200 -0.923 0.000 2.267 2095 E HA -0.244 3.882 4.350 -0.373 0.000 0.197 2095 E C 0.665 177.176 176.600 -0.149 0.000 0.998 2095 E CA 1.285 57.446 56.400 -0.400 0.000 0.830 2095 E CB -0.248 29.341 29.700 -0.185 0.000 0.751 2095 E HN 0.583 nan 8.360 nan 0.000 0.491 2096 E N 0.799 120.899 120.200 -0.167 0.000 2.385 2096 E HA 0.183 4.309 4.350 -0.373 0.000 0.194 2096 E C 1.116 177.677 176.600 -0.065 0.000 1.013 2096 E CA 0.767 57.115 56.400 -0.086 0.000 0.866 2096 E CB 0.826 30.480 29.700 -0.077 0.000 0.832 2096 E HN 0.439 nan 8.360 nan 0.000 0.500 2097 G N 1.343 110.091 108.800 -0.086 0.000 2.225 2097 G HA2 -0.139 3.597 3.960 -0.373 0.000 0.203 2097 G HA3 -0.139 3.597 3.960 -0.373 0.000 0.203 2097 G C -1.206 173.660 174.900 -0.057 0.000 1.335 2097 G CA -0.730 44.340 45.100 -0.050 0.000 1.183 2097 G HN 0.082 nan 8.290 nan 0.000 0.488 2098 E N 0.160 120.339 120.200 -0.034 0.000 2.349 2098 E HA 0.533 4.659 4.350 -0.373 0.000 0.265 2098 E C -0.978 175.606 176.600 -0.026 0.000 1.064 2098 E CA -0.018 56.366 56.400 -0.026 0.000 0.886 2098 E CB 1.165 30.858 29.700 -0.012 0.000 1.036 2098 E HN 0.541 nan 8.360 nan 0.000 0.413 2099 D N 0.377 120.763 120.400 -0.022 0.000 2.654 2099 D HA 0.560 4.976 4.640 -0.373 0.000 0.231 2099 D C -2.009 174.270 176.300 -0.035 0.000 1.239 2099 D CA -0.361 53.620 54.000 -0.032 0.000 0.790 2099 D CB 1.656 42.420 40.800 -0.060 0.000 1.480 2099 D HN 0.402 nan 8.370 nan 0.000 0.442 2100 A N 2.141 124.927 122.820 -0.057 0.000 2.422 2100 A HA 0.773 4.869 4.320 -0.373 0.000 0.302 2100 A C -1.102 176.376 177.584 -0.177 0.000 1.041 2100 A CA -0.715 51.234 52.037 -0.146 0.000 0.708 2100 A CB 1.336 20.281 19.000 -0.092 0.000 1.257 2100 A HN 0.339 nan 8.150 nan 0.000 0.414 2101 K N 2.577 122.817 120.400 -0.267 0.000 2.426 2101 K HA 0.482 4.578 4.320 -0.373 0.000 0.254 2101 K C -0.729 175.737 176.600 -0.224 0.000 0.936 2101 K CA -0.721 55.442 56.287 -0.207 0.000 0.801 2101 K CB 1.893 34.272 32.500 -0.201 0.000 1.139 2101 K HN 0.577 nan 8.250 nan 0.000 0.424 2102 I N 2.767 123.236 120.570 -0.169 0.000 2.692 2102 I HA 0.074 4.020 4.170 -0.373 0.000 0.284 2102 I C 0.284 176.317 176.117 -0.139 0.000 1.159 2102 I CA -0.264 60.950 61.300 -0.145 0.000 1.423 2102 I CB 0.729 38.661 38.000 -0.114 0.000 1.380 2102 I HN 0.273 nan 8.210 nan 0.000 0.580 2103 V N 5.309 125.169 119.914 -0.090 0.000 2.448 2103 V HA 0.790 4.686 4.120 -0.373 0.000 0.295 2103 V C 0.225 176.275 176.094 -0.074 0.000 1.025 2103 V CA -0.454 61.805 62.300 -0.069 0.000 0.859 2103 V CB 1.442 33.297 31.823 0.054 0.000 0.988 2103 V HN 0.981 nan 8.190 nan 0.000 0.431 2104 A N 4.378 127.132 122.820 -0.109 0.000 2.566 2104 A HA 0.994 5.090 4.320 -0.373 0.000 0.292 2104 A C -0.859 176.625 177.584 -0.166 0.000 1.112 2104 A CA -0.540 51.429 52.037 -0.113 0.000 0.707 2104 A CB 2.243 21.178 19.000 -0.109 0.000 1.302 2104 A HN 1.323 nan 8.150 nan 0.000 0.409 2105 V N -2.613 117.196 119.914 -0.176 0.000 3.046 2105 V HA 0.807 4.703 4.120 -0.373 0.000 0.316 2105 V C -3.032 172.937 176.094 -0.209 0.000 1.104 2105 V CA -2.871 59.242 62.300 -0.313 0.000 1.006 2105 V CB 1.376 33.028 31.823 -0.286 0.000 1.058 2105 V HN 0.647 nan 8.190 nan 0.000 0.440 2106 P HA 0.194 nan 4.420 nan 0.000 0.269 2106 P C -0.754 176.550 177.300 0.007 0.000 1.209 2106 P CA -0.240 62.824 63.100 -0.060 0.000 0.776 2106 P CB 0.216 31.937 31.700 0.035 0.000 0.876 2107 K N 1.461 121.867 120.400 0.011 0.000 2.414 2107 K HA 0.012 4.108 4.320 -0.373 0.000 0.272 2107 K C 0.078 176.710 176.600 0.052 0.000 0.993 2107 K CA 0.277 56.578 56.287 0.022 0.000 0.964 2107 K CB -0.078 32.427 32.500 0.008 0.000 0.925 2107 K HN 0.225 nan 8.250 nan 0.000 0.487 2108 D N 1.848 122.279 120.400 0.053 0.000 2.157 2108 D HA -0.221 4.195 4.640 -0.373 0.000 0.191 2108 D C 1.223 177.556 176.300 0.054 0.000 1.004 2108 D CA 1.982 56.019 54.000 0.062 0.000 0.854 2108 D CB 0.023 40.849 40.800 0.044 0.000 0.936 2108 D HN 0.619 nan 8.370 nan 0.000 0.446 2109 K N -0.483 119.938 120.400 0.036 0.000 2.147 2109 K HA -0.055 4.041 4.320 -0.373 0.000 0.205 2109 K C 2.056 178.676 176.600 0.033 0.000 1.049 2109 K CA 1.179 57.482 56.287 0.027 0.000 0.936 2109 K CB 0.008 32.517 32.500 0.016 0.000 0.722 2109 K HN 0.102 nan 8.250 nan 0.000 0.446 2110 T N 0.022 114.602 114.554 0.044 0.000 2.857 2110 T HA -0.101 4.025 4.350 -0.373 0.000 0.266 2110 T C 0.340 175.090 174.700 0.083 0.000 1.048 2110 T CA 1.111 63.242 62.100 0.052 0.000 1.139 2110 T CB 0.067 68.968 68.868 0.054 0.000 0.874 2110 T HN 0.120 nan 8.240 nan 0.000 0.455 2111 D N 0.074 120.551 120.400 0.129 0.000 2.445 2111 D HA 0.182 4.598 4.640 -0.373 0.000 0.236 2111 D C -2.331 174.081 176.300 0.187 0.000 1.315 2111 D CA -1.662 52.453 54.000 0.191 0.000 0.924 2111 D CB 1.441 42.466 40.800 0.376 0.000 1.447 2111 D HN -0.015 nan 8.370 nan 0.000 0.532 2112 P HA -0.073 nan 4.420 nan 0.000 0.236 2112 P C 0.881 178.196 177.300 0.025 0.000 1.172 2112 P CA 0.471 63.607 63.100 0.061 0.000 0.759 2112 P CB 0.022 31.739 31.700 0.029 0.000 0.843 2113 S N -2.378 113.315 115.700 -0.012 0.000 2.593 2113 S HA 0.107 4.353 4.470 -0.373 0.000 0.217 2113 S C 0.909 175.291 174.600 -0.363 0.000 0.966 2113 S CA -0.129 57.958 58.200 -0.189 0.000 0.914 2113 S CB -0.941 62.096 63.200 -0.272 0.000 0.776 2113 S HN -0.010 nan 8.310 nan 0.000 0.523 2114 F N 1.096 121.065 119.950 0.031 0.000 2.683 2114 F HA 0.465 4.769 4.527 -0.372 0.000 0.306 2114 F C 1.934 177.740 175.800 0.010 0.000 1.102 2114 F CA -0.578 57.433 58.000 0.019 0.000 1.244 2114 F CB 0.192 39.206 39.000 0.023 0.000 1.029 2114 F HN 0.100 nan 8.300 nan 0.000 0.545 2115 S N 0.347 116.120 115.700 0.121 0.000 2.419 2115 S HA -0.208 4.038 4.470 -0.373 0.000 0.233 2115 S C 1.786 176.418 174.600 0.054 0.000 1.016 2115 S CA 1.646 59.893 58.200 0.078 0.000 0.974 2115 S CB -0.595 62.632 63.200 0.045 0.000 0.786 2115 S HN 0.696 nan 8.310 nan 0.000 0.492 2116 N N 0.495 119.218 118.700 0.039 0.000 2.398 2116 N HA 0.063 4.579 4.740 -0.373 0.000 0.188 2116 N C -0.061 175.470 175.510 0.036 0.000 1.122 2116 N CA 0.048 53.112 53.050 0.025 0.000 0.866 2116 N CB 0.040 38.529 38.487 0.004 0.000 0.970 2116 N HN 0.245 nan 8.380 nan 0.000 0.462 2117 I N 1.724 122.337 120.570 0.071 0.000 2.256 2117 I HA 0.118 4.064 4.170 -0.373 0.000 0.294 2117 I C 0.536 176.684 176.117 0.051 0.000 1.127 2117 I CA 0.081 61.423 61.300 0.071 0.000 1.247 2117 I CB 0.940 39.021 38.000 0.136 0.000 1.460 2117 I HN 0.208 nan 8.210 nan 0.000 0.511 2118 K N 2.624 123.040 120.400 0.026 0.000 2.354 2118 K HA 0.124 4.220 4.320 -0.373 0.000 0.194 2118 K C 0.015 176.619 176.600 0.006 0.000 1.045 2118 K CA 0.247 56.544 56.287 0.017 0.000 1.026 2118 K CB 0.690 33.198 32.500 0.014 0.000 0.866 2118 K HN 0.545 nan 8.250 nan 0.000 0.530 2119 D N -1.329 119.070 120.400 -0.002 0.000 2.583 2119 D HA 0.136 4.552 4.640 -0.373 0.000 0.248 2119 D C 0.269 176.549 176.300 -0.033 0.000 1.209 2119 D CA -0.579 53.415 54.000 -0.010 0.000 0.848 2119 D CB 1.329 42.125 40.800 -0.007 0.000 1.431 2119 D HN -0.252 nan 8.370 nan 0.000 0.436 2120 I N 1.592 122.136 120.570 -0.043 0.000 2.399 2120 I HA -0.186 3.760 4.170 -0.373 0.000 0.254 2120 I C 1.263 177.276 176.117 -0.174 0.000 1.146 2120 I CA 1.360 62.593 61.300 -0.111 0.000 1.412 2120 I CB -0.363 37.589 38.000 -0.081 0.000 1.076 2120 I HN 0.403 nan 8.210 nan 0.000 0.432 2121 N N 0.292 118.925 118.700 -0.112 0.000 2.521 2121 N HA -0.073 4.443 4.740 -0.373 0.000 0.188 2121 N C 0.913 176.373 175.510 -0.083 0.000 1.146 2121 N CA 0.549 53.532 53.050 -0.111 0.000 0.893 2121 N CB -0.183 38.264 38.487 -0.067 0.000 0.975 2121 N HN 0.412 nan 8.380 nan 0.000 0.451 2122 D N 0.127 120.488 120.400 -0.066 0.000 2.348 2122 D HA 0.089 4.505 4.640 -0.373 0.000 0.211 2122 D C 0.584 176.860 176.300 -0.040 0.000 0.998 2122 D CA 0.129 54.107 54.000 -0.038 0.000 0.873 2122 D CB 0.716 41.508 40.800 -0.012 0.000 0.925 2122 D HN 0.208 nan 8.370 nan 0.000 0.524 2123 L N 2.083 123.259 121.223 -0.077 0.000 2.349 2123 L HA 0.240 4.356 4.340 -0.373 0.000 0.275 2123 L C -2.021 174.801 176.870 -0.080 0.000 1.115 2123 L CA -1.718 53.078 54.840 -0.073 0.000 0.820 2123 L CB 0.642 42.626 42.059 -0.125 0.000 1.135 2123 L HN -0.278 nan 8.230 nan 0.000 0.445 2124 P HA -0.017 nan 4.420 nan 0.000 0.266 2124 P C 0.069 177.339 177.300 -0.049 0.000 1.195 2124 P CA -0.213 62.866 63.100 -0.035 0.000 0.768 2124 P CB 0.632 32.325 31.700 -0.012 0.000 0.838 2125 Q N 3.418 123.192 119.800 -0.043 0.000 2.112 2125 Q HA -0.219 3.897 4.340 -0.373 0.000 0.206 2125 Q C 1.992 177.992 176.000 -0.001 0.000 0.987 2125 Q CA 2.491 58.272 55.803 -0.037 0.000 0.858 2125 Q CB -1.246 27.482 28.738 -0.017 0.000 0.905 2125 Q HN 0.549 nan 8.270 nan 0.000 0.420 2126 A N -1.003 121.822 122.820 0.008 0.000 1.940 2126 A HA -0.209 3.888 4.320 -0.373 0.000 0.219 2126 A C 2.283 179.893 177.584 0.042 0.000 1.176 2126 A CA 2.100 54.151 52.037 0.024 0.000 0.631 2126 A CB -0.994 18.014 19.000 0.013 0.000 0.814 2126 A HN 0.491 nan 8.150 nan 0.000 0.446 2127 T N -0.188 114.385 114.554 0.032 0.000 2.777 2127 T HA -0.100 4.026 4.350 -0.373 0.000 0.266 2127 T C 1.924 176.689 174.700 0.107 0.000 1.040 2127 T CA 1.556 63.691 62.100 0.058 0.000 1.141 2127 T CB -0.149 68.743 68.868 0.039 0.000 0.868 2127 T HN 0.524 nan 8.240 nan 0.000 0.444 2128 K N 1.049 121.481 120.400 0.053 0.000 2.026 2128 K HA -0.052 4.044 4.320 -0.373 0.000 0.208 2128 K C 2.263 179.056 176.600 0.321 0.000 1.048 2128 K CA 1.147 57.506 56.287 0.119 0.000 0.929 2128 K CB -0.187 32.206 32.500 -0.179 0.000 0.713 2128 K HN 0.206 nan 8.250 nan 0.000 0.439 2129 N N 1.300 120.128 118.700 0.212 0.000 2.120 2129 N HA -0.174 4.342 4.740 -0.373 0.000 0.188 2129 N C 1.609 177.275 175.510 0.260 0.000 1.024 2129 N CA 1.058 54.249 53.050 0.234 0.000 0.852 2129 N CB -0.136 38.439 38.487 0.147 0.000 1.003 2129 N HN 0.198 nan 8.380 nan 0.000 0.424 2130 K N 0.916 121.435 120.400 0.198 0.000 2.026 2130 K HA -0.020 4.076 4.320 -0.373 0.000 0.208 2130 K C 2.063 178.839 176.600 0.293 0.000 1.048 2130 K CA 0.847 57.242 56.287 0.180 0.000 0.929 2130 K CB -0.148 32.410 32.500 0.097 0.000 0.713 2130 K HN 0.095 nan 8.250 nan 0.000 0.439 2131 I N 0.652 121.431 120.570 0.350 0.000 2.179 2131 I HA -0.288 3.658 4.170 -0.373 0.000 0.242 2131 I C 2.289 178.747 176.117 0.569 0.000 1.088 2131 I CA 0.953 62.540 61.300 0.478 0.000 1.357 2131 I CB -0.208 38.145 38.000 0.589 0.000 1.051 2131 I HN -0.018 nan 8.210 nan 0.000 0.409 2132 V N 0.497 120.722 119.914 0.518 0.000 2.295 2132 V HA -0.346 3.550 4.120 -0.373 0.000 0.246 2132 V C 2.564 178.899 176.094 0.400 0.000 1.049 2132 V CA 2.252 64.807 62.300 0.424 0.000 1.024 2132 V CB -0.995 31.048 31.823 0.366 0.000 0.648 2132 V HN 0.532 nan 8.190 nan 0.000 0.447 2133 H N -0.717 118.537 119.070 0.306 0.000 2.387 2133 H HA -0.234 4.105 4.556 -0.362 0.000 0.299 2133 H C 2.240 177.762 175.328 0.323 0.000 1.099 2133 H CA 2.360 58.601 56.048 0.321 0.000 1.315 2133 H CB -0.215 29.699 29.762 0.253 0.000 1.380 2133 H HN 0.444 nan 8.280 nan 0.000 0.513 2134 F N 0.794 120.902 119.950 0.263 0.000 2.046 2134 F HA -0.214 4.120 4.527 -0.321 0.000 0.297 2134 F C 2.102 177.863 175.800 -0.064 0.000 1.123 2134 F CA 1.595 59.598 58.000 0.004 0.000 1.199 2134 F CB -1.067 37.764 39.000 -0.282 0.000 0.972 2134 F HN 0.018 nan 8.300 nan 0.000 0.474 2135 F N 1.177 121.084 119.950 -0.072 0.000 2.202 2135 F HA -0.153 4.129 4.527 -0.408 0.000 0.301 2135 F C 2.351 178.136 175.800 -0.026 0.000 1.082 2135 F CA 1.809 59.744 58.000 -0.108 0.000 1.313 2135 F CB -0.781 38.249 39.000 0.051 0.000 1.024 2135 F HN 0.137 nan 8.300 nan 0.000 0.495 2136 E N -1.667 118.567 120.200 0.057 0.000 2.502 2136 E HA -0.075 4.051 4.350 -0.373 0.000 0.194 2136 E C 1.003 177.265 176.600 -0.563 0.000 1.062 2136 E CA 0.518 56.786 56.400 -0.220 0.000 0.867 2136 E CB -0.026 29.504 29.700 -0.284 0.000 0.888 2136 E HN 0.563 nan 8.360 nan 0.000 0.510 2137 H N -1.845 117.132 119.070 -0.154 0.000 3.643 2137 H HA -0.004 4.333 4.556 -0.365 0.000 0.256 2137 H C 1.392 176.618 175.328 -0.169 0.000 1.107 2137 H CA 0.150 56.086 56.048 -0.187 0.000 1.175 2137 H CB 0.270 29.862 29.762 -0.282 0.000 1.519 2137 H HN 0.249 nan 8.280 nan 0.000 0.565 2138 Y N 1.828 121.891 120.300 -0.395 0.000 2.497 2138 Y HA 0.109 4.575 4.550 -0.139 0.000 0.292 2138 Y C 1.431 177.145 175.900 -0.309 0.000 1.137 2138 Y CA 0.604 58.432 58.100 -0.454 0.000 1.285 2138 Y CB -0.103 37.752 38.460 -1.008 0.000 0.991 2138 Y HN -0.147 nan 8.280 nan 0.000 0.556 2139 K N 0.257 120.163 120.400 -0.824 0.000 2.355 2139 K HA 0.040 4.136 4.320 -0.373 0.000 0.198 2139 K C 1.459 177.852 176.600 -0.345 0.000 1.039 2139 K CA 0.277 56.140 56.287 -0.707 0.000 1.075 2139 K CB 0.224 32.232 32.500 -0.821 0.000 0.870 2139 K HN 0.348 nan 8.250 nan 0.000 0.540 2140 E N 1.449 121.517 120.200 -0.220 0.000 2.113 2140 E HA -0.224 3.902 4.350 -0.373 0.000 0.210 2140 E C 1.465 178.034 176.600 -0.052 0.000 1.040 2140 E CA 1.379 57.722 56.400 -0.095 0.000 0.847 2140 E CB -0.079 29.610 29.700 -0.019 0.000 0.755 2140 E HN 0.226 nan 8.360 nan 0.000 0.459 2141 L N 0.933 122.143 121.223 -0.022 0.000 2.633 2141 L HA -0.056 4.060 4.340 -0.373 0.000 0.235 2141 L C 0.345 177.277 176.870 0.103 0.000 1.163 2141 L CA 0.327 55.205 54.840 0.063 0.000 0.859 2141 L CB -0.309 41.832 42.059 0.136 0.000 0.973 2141 L HN 0.075 nan 8.230 nan 0.000 0.451 2142 E N 2.205 122.372 120.200 -0.055 0.000 2.229 2142 E HA 0.190 4.316 4.350 -0.373 0.000 0.283 2142 E C -2.143 174.435 176.600 -0.036 0.000 1.030 2142 E CA -2.263 54.077 56.400 -0.100 0.000 0.836 2142 E CB 0.530 30.015 29.700 -0.358 0.000 1.068 2142 E HN -0.033 nan 8.360 nan 0.000 0.401 2143 P HA -0.080 nan 4.420 nan 0.000 0.258 2143 P C 0.717 178.018 177.300 0.002 0.000 1.187 2143 P CA 0.726 63.837 63.100 0.018 0.000 0.767 2143 P CB 0.338 32.059 31.700 0.035 0.000 0.770 2144 G N 2.593 111.400 108.800 0.012 0.000 2.162 2144 G HA2 -0.270 3.466 3.960 -0.373 0.000 0.260 2144 G HA3 -0.270 3.466 3.960 -0.373 0.000 0.260 2144 G C 0.090 175.024 174.900 0.057 0.000 0.976 2144 G CA 0.069 45.189 45.100 0.033 0.000 0.655 2144 G HN 0.560 nan 8.290 nan 0.000 0.533 2145 K N -0.341 120.065 120.400 0.010 0.000 2.164 2145 K HA 0.715 4.811 4.320 -0.373 0.000 0.258 2145 K C -0.337 176.280 176.600 0.028 0.000 0.951 2145 K CA -0.878 55.380 56.287 -0.048 0.000 0.844 2145 K CB 1.298 33.699 32.500 -0.165 0.000 1.099 2145 K HN 0.589 nan 8.250 nan 0.000 0.435 2146 Y N -1.882 118.335 120.300 -0.137 0.000 2.641 2146 Y HA 0.639 4.971 4.550 -0.363 0.000 0.333 2146 Y C -1.829 174.004 175.900 -0.112 0.000 1.174 2146 Y CA -1.256 56.762 58.100 -0.136 0.000 1.057 2146 Y CB 1.008 39.405 38.460 -0.105 0.000 1.322 2146 Y HN 0.185 nan 8.280 nan 0.000 0.457 2147 V N 1.045 120.938 119.914 -0.035 0.000 2.808 2147 V HA 0.905 4.801 4.120 -0.373 0.000 0.308 2147 V C -0.909 175.205 176.094 0.034 0.000 1.099 2147 V CA -0.533 61.719 62.300 -0.080 0.000 0.920 2147 V CB 1.121 32.931 31.823 -0.021 0.000 1.014 2147 V HN 1.158 nan 8.190 nan 0.000 0.425 2148 K N 3.874 124.290 120.400 0.026 0.000 2.507 2148 K HA 0.782 4.878 4.320 -0.373 0.000 0.252 2148 K C -0.985 175.603 176.600 -0.021 0.000 0.943 2148 K CA -0.613 55.692 56.287 0.030 0.000 0.808 2148 K CB 1.618 34.168 32.500 0.083 0.000 1.142 2148 K HN 0.575 nan 8.250 nan 0.000 0.426 2149 I N 3.056 123.606 120.570 -0.033 0.000 2.471 2149 I HA 0.125 4.071 4.170 -0.373 0.000 0.286 2149 I C 1.187 177.271 176.117 -0.055 0.000 1.079 2149 I CA 0.132 61.380 61.300 -0.087 0.000 1.398 2149 I CB 0.680 38.619 38.000 -0.102 0.000 1.403 2149 I HN 0.789 nan 8.210 nan 0.000 0.530 2150 S N 4.334 119.999 115.700 -0.057 0.000 2.356 2150 S HA 0.279 4.525 4.470 -0.373 0.000 0.219 2150 S C 0.870 175.470 174.600 0.001 0.000 1.036 2150 S CA 0.781 58.971 58.200 -0.016 0.000 0.965 2150 S CB 0.325 63.522 63.200 -0.005 0.000 0.864 2150 S HN 0.932 nan 8.310 nan 0.000 0.471 2151 G N -0.968 107.825 108.800 -0.013 0.000 2.321 2151 G HA2 0.418 4.155 3.960 -0.373 0.000 0.296 2151 G HA3 0.418 4.155 3.960 -0.373 0.000 0.296 2151 G C -2.201 172.688 174.900 -0.018 0.000 1.287 2151 G CA -1.093 44.027 45.100 0.034 0.000 0.846 2151 G HN 0.237 nan 8.290 nan 0.000 0.508 2152 W N -0.533 120.857 121.300 0.151 0.000 2.578 2152 W HA 0.710 5.153 4.660 -0.362 0.000 0.353 2152 W C 0.531 177.140 176.519 0.150 0.000 1.088 2152 W CA 0.084 57.484 57.345 0.092 0.000 1.235 2152 W CB 2.265 31.753 29.460 0.045 0.000 1.362 2152 W HN 0.840 nan 8.180 nan 0.000 0.592 2153 G N 0.263 109.257 108.800 0.323 0.000 2.533 2153 G HA2 0.521 4.257 3.960 -0.373 0.000 0.304 2153 G HA3 0.521 4.257 3.960 -0.373 0.000 0.304 2153 G C -0.704 174.293 174.900 0.162 0.000 1.263 2153 G CA -0.833 44.421 45.100 0.255 0.000 0.964 2153 G HN 0.502 nan 8.290 nan 0.000 0.479 2154 S N -0.186 115.588 115.700 0.123 0.000 2.634 2154 S HA 0.517 4.763 4.470 -0.373 0.000 0.261 2154 S C 1.872 176.501 174.600 0.049 0.000 1.271 2154 S CA 0.470 58.714 58.200 0.073 0.000 0.985 2154 S CB 1.328 64.564 63.200 0.059 0.000 0.968 2154 S HN 1.515 nan 8.310 nan 0.000 0.568 2155 A N 1.165 124.002 122.820 0.029 0.000 1.908 2155 A HA -0.023 4.073 4.320 -0.373 0.000 0.218 2155 A C 2.258 179.852 177.584 0.017 0.000 1.181 2155 A CA 2.204 54.250 52.037 0.015 0.000 0.627 2155 A CB -2.015 16.990 19.000 0.008 0.000 0.818 2155 A HN 0.917 nan 8.150 nan 0.000 0.445 2156 T N -0.531 114.037 114.554 0.024 0.000 2.720 2156 T HA -0.167 3.959 4.350 -0.373 0.000 0.268 2156 T C 1.818 176.537 174.700 0.031 0.000 1.037 2156 T CA 1.604 63.719 62.100 0.024 0.000 1.144 2156 T CB -0.227 68.657 68.868 0.026 0.000 0.864 2156 T HN 0.678 nan 8.240 nan 0.000 0.444 2157 E N 0.745 120.973 120.200 0.047 0.000 2.038 2157 E HA -0.128 3.998 4.350 -0.373 0.000 0.195 2157 E C 2.487 179.113 176.600 0.044 0.000 1.000 2157 E CA 1.051 57.492 56.400 0.068 0.000 0.803 2157 E CB -0.242 29.527 29.700 0.114 0.000 0.750 2157 E HN 0.471 nan 8.360 nan 0.000 0.448 2158 A N 0.849 123.678 122.820 0.016 0.000 1.908 2158 A HA -0.254 3.842 4.320 -0.373 0.000 0.218 2158 A C 2.029 179.607 177.584 -0.010 0.000 1.181 2158 A CA 1.934 53.961 52.037 -0.017 0.000 0.627 2158 A CB -0.412 18.569 19.000 -0.031 0.000 0.818 2158 A HN 0.072 nan 8.150 nan 0.000 0.445 2159 K N -0.179 120.220 120.400 -0.001 0.000 2.152 2159 K HA -0.129 3.967 4.320 -0.373 0.000 0.206 2159 K C 1.806 178.409 176.600 0.005 0.000 1.048 2159 K CA 1.702 57.989 56.287 -0.001 0.000 0.933 2159 K CB -0.276 32.225 32.500 0.003 0.000 0.721 2159 K HN 0.583 nan 8.250 nan 0.000 0.447 2160 N N -0.260 118.448 118.700 0.014 0.000 2.106 2160 N HA -0.112 4.404 4.740 -0.373 0.000 0.188 2160 N C 1.607 177.128 175.510 0.018 0.000 1.029 2160 N CA 0.981 54.042 53.050 0.019 0.000 0.848 2160 N CB -0.037 38.468 38.487 0.029 0.000 1.007 2160 N HN -0.010 nan 8.380 nan 0.000 0.423 2161 R N 0.864 121.377 120.500 0.021 0.000 2.103 2161 R HA 0.009 4.125 4.340 -0.373 0.000 0.242 2161 R C 1.772 178.075 176.300 0.005 0.000 1.142 2161 R CA 1.215 57.325 56.100 0.018 0.000 0.960 2161 R CB -0.556 29.750 30.300 0.009 0.000 0.858 2161 R HN 0.296 nan 8.270 nan 0.000 0.439 2162 I N 0.180 120.748 120.570 -0.003 0.000 2.315 2162 I HA -0.278 3.668 4.170 -0.373 0.000 0.248 2162 I C 2.327 178.444 176.117 0.000 0.000 1.117 2162 I CA 1.051 62.347 61.300 -0.006 0.000 1.404 2162 I CB -0.313 37.679 38.000 -0.014 0.000 1.071 2162 I HN 0.279 nan 8.210 nan 0.000 0.419 2163 Q N 0.504 120.306 119.800 0.003 0.000 2.061 2163 Q HA -0.177 3.939 4.340 -0.373 0.000 0.204 2163 Q C 2.434 178.438 176.000 0.007 0.000 0.984 2163 Q CA 1.584 57.390 55.803 0.005 0.000 0.846 2163 Q CB -0.323 28.419 28.738 0.006 0.000 0.902 2163 Q HN 0.541 nan 8.270 nan 0.000 0.421 2164 L N -0.076 121.152 121.223 0.009 0.000 1.994 2164 L HA -0.176 3.940 4.340 -0.373 0.000 0.208 2164 L C 2.533 179.409 176.870 0.009 0.000 1.071 2164 L CA 1.213 56.059 54.840 0.010 0.000 0.745 2164 L CB -0.904 41.163 42.059 0.013 0.000 0.892 2164 L HN 0.142 nan 8.230 nan 0.000 0.431 2165 A N 0.165 122.990 122.820 0.009 0.000 1.986 2165 A HA -0.215 3.881 4.320 -0.373 0.000 0.220 2165 A C 2.199 179.790 177.584 0.011 0.000 1.171 2165 A CA 1.755 53.798 52.037 0.010 0.000 0.640 2165 A CB -0.661 18.344 19.000 0.009 0.000 0.811 2165 A HN 0.408 nan 8.150 nan 0.000 0.451 2166 I N -1.661 118.915 120.570 0.010 0.000 2.333 2166 I HA -0.154 3.792 4.170 -0.373 0.000 0.246 2166 I C 2.463 178.585 176.117 0.009 0.000 1.106 2166 I CA 1.274 62.580 61.300 0.010 0.000 1.411 2166 I CB -0.141 37.863 38.000 0.007 0.000 1.082 2166 I HN 0.140 nan 8.210 nan 0.000 0.420 2167 K N 1.123 121.528 120.400 0.008 0.000 2.009 2167 K HA -0.155 3.941 4.320 -0.373 0.000 0.210 2167 K C 2.119 178.724 176.600 0.007 0.000 1.049 2167 K CA 1.527 57.818 56.287 0.007 0.000 0.929 2167 K CB -0.251 32.252 32.500 0.006 0.000 0.714 2167 K HN 0.083 nan 8.250 nan 0.000 0.440 2168 R N -0.310 120.194 120.500 0.007 0.000 2.140 2168 R HA -0.187 3.929 4.340 -0.373 0.000 0.250 2168 R C 2.112 178.416 176.300 0.007 0.000 1.150 2168 R CA 1.908 58.012 56.100 0.007 0.000 0.966 2168 R CB -0.619 29.684 30.300 0.006 0.000 0.869 2168 R HN 0.086 nan 8.270 nan 0.000 0.445 2169 V N -0.689 119.231 119.914 0.010 0.000 2.426 2169 V HA -0.109 3.787 4.120 -0.373 0.000 0.242 2169 V C 2.136 178.236 176.094 0.011 0.000 1.036 2169 V CA 1.544 63.851 62.300 0.011 0.000 1.044 2169 V CB 0.058 31.890 31.823 0.016 0.000 0.688 2169 V HN 0.228 nan 8.190 nan 0.000 0.462 2170 S N -1.012 114.694 115.700 0.010 0.000 2.315 2170 S HA 0.407 4.653 4.470 -0.373 0.000 0.211 2170 S C 0.752 175.356 174.600 0.007 0.000 1.029 2170 S CA 1.124 59.330 58.200 0.009 0.000 0.956 2170 S CB 0.153 63.358 63.200 0.008 0.000 0.918 2170 S HN 0.751 nan 8.310 nan 0.000 0.470 2171 G N 0.000 108.804 108.800 0.006 0.000 5.446 2171 G HA2 0.000 3.736 3.960 -0.373 0.000 0.244 2171 G HA3 0.000 3.736 3.960 -0.373 0.000 0.244 2171 G CA 0.000 nan 45.100 nan 0.000 0.502 2171 G HN 0.000 nan 8.290 nan 0.000 0.925