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 1dee_1_E DATA FIRST_RESID 2001 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRTSQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSAPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2001 D HA 0.000 nan 4.640 nan 0.000 0.175 2001 D C 0.000 176.325 176.300 0.042 0.000 2.045 2001 D CA 0.000 54.018 54.000 0.031 0.000 0.868 2001 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2002 I N 3.143 123.741 120.570 0.048 0.000 2.363 2002 I HA 0.118 4.288 4.170 0.000 0.000 0.292 2002 I C 0.205 176.351 176.117 0.048 0.000 1.075 2002 I CA -0.474 60.861 61.300 0.058 0.000 1.333 2002 I CB 0.636 38.682 38.000 0.077 0.000 1.415 2002 I HN 0.174 nan 8.210 nan 0.000 0.502 2003 Q N 7.113 126.943 119.800 0.051 0.000 2.286 2003 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 2003 Q C -0.375 175.657 176.000 0.053 0.000 1.028 2003 Q CA 0.233 56.067 55.803 0.052 0.000 0.901 2003 Q CB 1.260 30.029 28.738 0.051 0.000 1.183 2003 Q HN 0.475 nan 8.270 nan 0.000 0.392 2004 M N 2.374 122.007 119.600 0.054 0.000 2.149 2004 M HA 0.325 4.805 4.480 0.000 0.000 0.342 2004 M C -0.315 176.030 176.300 0.075 0.000 1.068 2004 M CA -0.331 55.000 55.300 0.051 0.000 0.991 2004 M CB 1.154 33.772 32.600 0.030 0.000 1.596 2004 M HN 0.236 nan 8.290 nan 0.000 0.439 2005 T N 3.131 117.734 114.554 0.082 0.000 2.786 2005 T HA 0.448 4.798 4.350 0.000 0.000 0.283 2005 T C -0.347 174.422 174.700 0.114 0.000 0.992 2005 T CA -0.523 61.633 62.100 0.093 0.000 0.954 2005 T CB 1.931 70.848 68.868 0.081 0.000 0.934 2005 T HN 0.574 nan 8.240 nan 0.000 0.440 2006 Q N 1.960 121.837 119.800 0.129 0.000 2.266 2006 Q HA 0.708 5.048 4.340 0.000 0.000 0.261 2006 Q C -1.050 175.038 176.000 0.146 0.000 0.985 2006 Q CA -0.647 55.255 55.803 0.165 0.000 0.873 2006 Q CB 1.116 29.969 28.738 0.192 0.000 1.306 2006 Q HN 0.809 nan 8.270 nan 0.000 0.447 2007 S N 2.866 118.659 115.700 0.155 0.000 2.533 2007 S HA 0.621 5.091 4.470 0.000 0.000 0.271 2007 S C -2.811 171.858 174.600 0.116 0.000 1.143 2007 S CA -1.239 57.032 58.200 0.118 0.000 0.891 2007 S CB 1.798 65.055 63.200 0.094 0.000 1.105 2007 S HN 0.504 nan 8.310 nan 0.000 0.468 2008 P HA 0.377 nan 4.420 nan 0.000 0.277 2008 P C 0.191 177.547 177.300 0.094 0.000 1.271 2008 P CA -0.583 62.566 63.100 0.082 0.000 0.795 2008 P CB 0.764 32.505 31.700 0.068 0.000 1.101 2009 S N -1.353 114.395 115.700 0.079 0.000 2.461 2009 S HA 0.060 4.530 4.470 0.000 0.000 0.228 2009 S C 0.991 175.637 174.600 0.077 0.000 1.005 2009 S CA 0.555 58.802 58.200 0.078 0.000 0.942 2009 S CB -0.207 63.031 63.200 0.064 0.000 0.776 2009 S HN 0.647 nan 8.310 nan 0.000 0.514 2010 S N 0.266 116.013 115.700 0.077 0.000 2.543 2010 S HA 0.609 5.079 4.470 0.000 0.000 0.274 2010 S C -2.278 172.377 174.600 0.091 0.000 1.149 2010 S CA -0.934 57.318 58.200 0.087 0.000 0.866 2010 S CB 1.097 64.334 63.200 0.062 0.000 1.111 2010 S HN 0.291 nan 8.310 nan 0.000 0.457 2011 L N 1.082 122.378 121.223 0.121 0.000 2.482 2011 L HA 0.840 5.180 4.340 0.000 0.000 0.263 2011 L C -0.769 176.201 176.870 0.168 0.000 0.957 2011 L CA -0.443 54.468 54.840 0.120 0.000 0.836 2011 L CB 1.619 43.737 42.059 0.099 0.000 1.324 2011 L HN 0.363 nan 8.230 nan 0.000 0.406 2012 S N 1.833 117.631 115.700 0.164 0.000 2.480 2012 S HA 0.975 5.445 4.470 0.000 0.000 0.286 2012 S C -0.025 174.696 174.600 0.202 0.000 1.180 2012 S CA 0.045 58.376 58.200 0.217 0.000 1.075 2012 S CB 1.249 64.596 63.200 0.245 0.000 0.996 2012 S HN 1.187 nan 8.310 nan 0.000 0.487 2013 A N 2.319 125.298 122.820 0.264 0.000 2.602 2013 A HA 0.868 5.188 4.320 0.000 0.000 0.290 2013 A C -0.550 177.232 177.584 0.330 0.000 1.114 2013 A CA -0.878 51.306 52.037 0.244 0.000 0.683 2013 A CB 1.224 20.342 19.000 0.196 0.000 1.281 2013 A HN 0.857 nan 8.150 nan 0.000 0.416 2014 S N -0.426 115.421 115.700 0.244 0.000 2.600 2014 S HA 0.707 5.177 4.470 0.000 0.000 0.300 2014 S C -0.247 174.505 174.600 0.253 0.000 1.087 2014 S CA -0.702 57.652 58.200 0.257 0.000 0.965 2014 S CB 1.113 64.379 63.200 0.110 0.000 1.089 2014 S HN 1.272 nan 8.310 nan 0.000 0.496 2015 V N 1.977 122.061 119.914 0.283 0.000 2.720 2015 V HA 0.404 4.524 4.120 0.000 0.000 0.307 2015 V C 1.726 177.850 176.094 0.050 0.000 1.071 2015 V CA 1.559 63.947 62.300 0.146 0.000 1.199 2015 V CB -0.313 31.599 31.823 0.150 0.000 0.900 2015 V HN 1.624 nan 8.190 nan 0.000 0.494 2016 G N 3.492 112.284 108.800 -0.012 0.000 2.232 2016 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 2016 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 2016 G C -0.091 174.785 174.900 -0.041 0.000 0.996 2016 G CA 0.037 45.120 45.100 -0.028 0.000 0.626 2016 G HN 0.697 nan 8.290 nan 0.000 0.509 2017 D N 0.496 120.878 120.400 -0.030 0.000 2.372 2017 D HA 0.451 5.091 4.640 0.000 0.000 0.243 2017 D C 0.805 177.054 176.300 -0.086 0.000 1.121 2017 D CA -0.094 53.884 54.000 -0.036 0.000 0.898 2017 D CB 0.674 41.477 40.800 0.003 0.000 1.202 2017 D HN 0.459 nan 8.370 nan 0.000 0.428 2018 R N 1.724 122.176 120.500 -0.080 0.000 2.234 2018 R HA 0.403 4.743 4.340 0.000 0.000 0.324 2018 R C -1.256 174.978 176.300 -0.110 0.000 1.054 2018 R CA -0.483 55.551 56.100 -0.111 0.000 0.912 2018 R CB 0.421 30.668 30.300 -0.088 0.000 1.030 2018 R HN 0.167 nan 8.270 nan 0.000 0.455 2019 V N 3.537 123.356 119.914 -0.158 0.000 2.667 2019 V HA 0.448 4.568 4.120 0.000 0.000 0.308 2019 V C -0.301 175.690 176.094 -0.171 0.000 1.048 2019 V CA -0.550 61.660 62.300 -0.150 0.000 0.928 2019 V CB 2.212 33.922 31.823 -0.189 0.000 1.004 2019 V HN 0.850 nan 8.190 nan 0.000 0.444 2020 T N 5.263 119.739 114.554 -0.130 0.000 2.949 2020 T HA 0.614 4.964 4.350 0.000 0.000 0.300 2020 T C -0.621 174.021 174.700 -0.097 0.000 0.988 2020 T CA -0.129 61.892 62.100 -0.131 0.000 0.993 2020 T CB 0.829 69.646 68.868 -0.085 0.000 0.984 2020 T HN 0.366 nan 8.240 nan 0.000 0.442 2021 I N 2.463 122.944 120.570 -0.148 0.000 2.493 2021 I HA 0.534 4.704 4.170 0.000 0.000 0.298 2021 I C 0.272 176.417 176.117 0.047 0.000 0.998 2021 I CA -0.594 60.676 61.300 -0.049 0.000 1.137 2021 I CB 2.092 40.024 38.000 -0.114 0.000 1.310 2021 I HN 0.472 nan 8.210 nan 0.000 0.445 2022 T N 3.690 118.356 114.554 0.187 0.000 2.887 2022 T HA 0.448 4.798 4.350 0.000 0.000 0.288 2022 T C -1.224 173.699 174.700 0.372 0.000 1.021 2022 T CA -0.508 61.753 62.100 0.267 0.000 1.000 2022 T CB 1.772 70.734 68.868 0.157 0.000 1.034 2022 T HN 0.671 nan 8.240 nan 0.000 0.467 2023 c N 3.207 122.050 118.600 0.406 0.000 2.608 2023 c HA 0.730 5.300 4.570 0.000 0.000 0.325 2023 c C -1.017 173.231 174.090 0.263 0.000 1.147 2023 c CA -0.616 55.880 56.329 0.279 0.000 1.359 2023 c CB 0.336 42.914 42.510 0.114 0.000 1.912 2023 c HN 0.958 nan 8.230 nan 0.000 0.466 2024 R N 2.979 123.588 120.500 0.182 0.000 2.686 2024 R HA 0.692 5.032 4.340 0.000 0.000 0.286 2024 R C -0.425 175.956 176.300 0.135 0.000 0.969 2024 R CA -0.320 55.881 56.100 0.168 0.000 0.898 2024 R CB 2.399 32.766 30.300 0.111 0.000 1.183 2024 R HN 0.847 nan 8.270 nan 0.000 0.456 2025 T N -2.047 112.596 114.554 0.149 0.000 2.925 2025 T HA 0.133 4.483 4.350 0.000 0.000 0.285 2025 T C 1.273 176.023 174.700 0.082 0.000 1.021 2025 T CA -0.715 61.450 62.100 0.109 0.000 1.042 2025 T CB 1.767 70.714 68.868 0.132 0.000 1.037 2025 T HN 0.590 nan 8.240 nan 0.000 0.481 2026 S N 1.044 116.785 115.700 0.068 0.000 2.447 2026 S HA -0.026 4.444 4.470 0.000 0.000 0.233 2026 S C 0.664 175.298 174.600 0.056 0.000 1.006 2026 S CA 0.295 58.530 58.200 0.058 0.000 0.957 2026 S CB -0.727 62.505 63.200 0.053 0.000 0.773 2026 S HN 0.989 nan 8.310 nan 0.000 0.507 2027 Q N -0.280 119.560 119.800 0.067 0.000 2.511 2027 Q HA 0.592 4.932 4.340 0.000 0.000 0.289 2027 Q C -1.038 174.996 176.000 0.056 0.000 1.021 2027 Q CA -0.917 54.924 55.803 0.064 0.000 0.785 2027 Q CB 1.175 29.963 28.738 0.083 0.000 1.472 2027 Q HN -0.003 nan 8.270 nan 0.000 0.411 2028 S N 0.699 116.411 115.700 0.020 0.000 2.544 2028 S HA 0.136 4.606 4.470 0.000 0.000 0.290 2028 S C 0.663 175.151 174.600 -0.188 0.000 1.276 2028 S CA -0.244 57.927 58.200 -0.049 0.000 1.075 2028 S CB -0.224 62.931 63.200 -0.075 0.000 0.849 2028 S HN 0.614 nan 8.310 nan 0.000 0.494 2029 I N 2.181 122.631 120.570 -0.199 0.000 4.081 2029 I HA 0.305 4.475 4.170 0.000 0.000 0.333 2029 I C 0.357 176.200 176.117 -0.456 0.000 1.413 2029 I CA -0.274 60.766 61.300 -0.435 0.000 1.110 2029 I CB -0.222 37.752 38.000 -0.043 0.000 1.082 2029 I HN 0.666 nan 8.210 nan 0.000 0.402 2030 S N 1.754 117.263 115.700 -0.318 0.000 3.254 2030 S HA -0.290 4.180 4.470 0.000 0.000 0.327 2030 S C 0.965 175.390 174.600 -0.291 0.000 0.892 2030 S CA 0.618 58.675 58.200 -0.238 0.000 1.357 2030 S CB -2.344 60.696 63.200 -0.266 0.000 1.022 2030 S HN 1.808 nan 8.310 nan 0.000 0.524 2031 S N -0.565 115.151 115.700 0.027 0.000 3.017 2031 S HA -0.347 4.123 4.470 0.000 0.000 0.283 2031 S C 0.157 174.611 174.600 -0.242 0.000 1.304 2031 S CA 1.669 59.884 58.200 0.024 0.000 1.224 2031 S CB -2.627 60.481 63.200 -0.154 0.000 1.480 2031 S HN 1.176 nan 8.310 nan 0.000 0.698 2032 Y N 1.513 121.801 120.300 -0.019 0.000 2.735 2032 Y HA 0.649 5.199 4.550 0.000 0.000 0.354 2032 Y C 0.474 176.243 175.900 -0.219 0.000 1.288 2032 Y CA -0.533 57.538 58.100 -0.048 0.000 1.836 2032 Y CB 0.157 38.660 38.460 0.072 0.000 1.920 2032 Y HN 0.491 nan 8.280 nan 0.000 0.438 2033 L N 2.104 123.150 121.223 -0.295 0.000 2.385 2033 L HA 0.573 4.913 4.340 0.000 0.000 0.273 2033 L C -1.314 175.336 176.870 -0.367 0.000 0.990 2033 L CA -0.546 53.965 54.840 -0.547 0.000 0.821 2033 L CB 1.163 42.474 42.059 -1.247 0.000 1.279 2033 L HN 0.238 nan 8.230 nan 0.000 0.412 2034 N N 3.655 122.131 118.700 -0.372 0.000 2.319 2034 N HA 0.413 5.153 4.740 0.000 0.000 0.305 2034 N C -1.854 173.390 175.510 -0.444 0.000 1.103 2034 N CA -0.298 52.582 53.050 -0.283 0.000 0.815 2034 N CB 1.612 39.992 38.487 -0.178 0.000 1.288 2034 N HN 0.522 nan 8.380 nan 0.000 0.493 2035 W N 1.177 122.312 121.300 -0.275 0.000 2.475 2035 W HA 0.433 5.093 4.660 0.000 0.000 0.317 2035 W C -0.657 175.683 176.519 -0.298 0.000 1.046 2035 W CA -0.539 56.724 57.345 -0.136 0.000 1.215 2035 W CB 0.861 30.301 29.460 -0.032 0.000 1.335 2035 W HN 0.384 nan 8.180 nan 0.000 0.471 2036 Y N 1.516 122.089 120.300 0.455 0.000 2.468 2036 Y HA 0.370 4.921 4.550 0.000 0.000 0.342 2036 Y C 0.082 176.201 175.900 0.365 0.000 1.021 2036 Y CA -1.290 57.021 58.100 0.352 0.000 1.079 2036 Y CB 2.010 40.674 38.460 0.340 0.000 1.226 2036 Y HN 0.294 nan 8.280 nan 0.000 0.460 2037 Q N 3.048 123.051 119.800 0.338 0.000 2.337 2037 Q HA 0.444 4.784 4.340 0.000 0.000 0.266 2037 Q C -1.633 174.406 176.000 0.066 0.000 1.023 2037 Q CA -0.841 54.988 55.803 0.043 0.000 0.829 2037 Q CB 2.125 30.859 28.738 -0.007 0.000 1.306 2037 Q HN 0.843 nan 8.270 nan 0.000 0.449 2038 Q N 3.284 123.070 119.800 -0.024 0.000 2.289 2038 Q HA 0.419 4.759 4.340 0.000 0.000 0.270 2038 Q C -1.622 174.372 176.000 -0.009 0.000 1.038 2038 Q CA -0.592 55.246 55.803 0.057 0.000 0.812 2038 Q CB 1.929 30.791 28.738 0.207 0.000 1.300 2038 Q HN 0.577 nan 8.270 nan 0.000 0.427 2039 K N 3.123 123.531 120.400 0.013 0.000 2.185 2039 K HA 0.545 4.865 4.320 0.000 0.000 0.240 2039 K C -2.568 174.049 176.600 0.028 0.000 0.983 2039 K CA -2.089 54.207 56.287 0.015 0.000 0.873 2039 K CB 1.286 33.800 32.500 0.025 0.000 1.118 2039 K HN 0.429 nan 8.250 nan 0.000 0.441 2040 P HA -0.062 nan 4.420 nan 0.000 0.261 2040 P C 0.447 177.758 177.300 0.019 0.000 1.183 2040 P CA 1.077 64.193 63.100 0.027 0.000 0.761 2040 P CB 0.306 32.020 31.700 0.023 0.000 0.785 2041 G N 1.967 110.776 108.800 0.016 0.000 2.189 2041 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 2041 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 2041 G C 0.171 175.075 174.900 0.006 0.000 0.975 2041 G CA 0.119 45.223 45.100 0.008 0.000 0.644 2041 G HN 0.536 nan 8.290 nan 0.000 0.537 2042 K N 0.069 120.476 120.400 0.011 0.000 2.238 2042 K HA 0.770 5.090 4.320 0.000 0.000 0.239 2042 K C 0.461 177.066 176.600 0.008 0.000 0.987 2042 K CA -0.248 56.046 56.287 0.011 0.000 0.857 2042 K CB 1.896 34.407 32.500 0.020 0.000 1.154 2042 K HN 0.401 nan 8.250 nan 0.000 0.439 2043 A N 2.015 124.837 122.820 0.003 0.000 2.304 2043 A HA 0.434 4.754 4.320 0.000 0.000 0.271 2043 A C -2.316 175.279 177.584 0.018 0.000 1.091 2043 A CA -1.218 50.814 52.037 -0.008 0.000 0.812 2043 A CB -0.343 18.648 19.000 -0.014 0.000 1.056 2043 A HN 0.378 nan 8.150 nan 0.000 0.489 2044 P HA 0.189 nan 4.420 nan 0.000 0.269 2044 P C -0.596 176.793 177.300 0.148 0.000 1.215 2044 P CA -0.034 63.117 63.100 0.084 0.000 0.780 2044 P CB 0.450 32.142 31.700 -0.012 0.000 0.898 2045 K N 1.840 122.374 120.400 0.223 0.000 2.270 2045 K HA 0.382 4.702 4.320 0.000 0.000 0.255 2045 K C -0.832 175.939 176.600 0.285 0.000 0.936 2045 K CA -1.023 55.379 56.287 0.192 0.000 0.809 2045 K CB 1.571 34.127 32.500 0.094 0.000 1.131 2045 K HN 0.312 nan 8.250 nan 0.000 0.427 2046 L N 5.102 126.453 121.223 0.212 0.000 2.319 2046 L HA 0.185 4.525 4.340 0.000 0.000 0.280 2046 L C 0.409 177.254 176.870 -0.041 0.000 1.099 2046 L CA 0.532 55.384 54.840 0.020 0.000 0.828 2046 L CB 0.274 42.360 42.059 0.045 0.000 1.150 2046 L HN 0.727 nan 8.230 nan 0.000 0.442 2047 L N 5.002 126.162 121.223 -0.106 0.000 2.433 2047 L HA 0.366 4.706 4.340 0.000 0.000 0.200 2047 L C 0.154 177.012 176.870 -0.020 0.000 1.059 2047 L CA 0.220 54.988 54.840 -0.120 0.000 0.835 2047 L CB 0.220 42.140 42.059 -0.231 0.000 1.076 2047 L HN 0.464 nan 8.230 nan 0.000 0.481 2048 I N -0.701 119.894 120.570 0.041 0.000 2.686 2048 I HA 0.264 4.434 4.170 0.000 0.000 0.295 2048 I C -1.385 174.822 176.117 0.150 0.000 1.114 2048 I CA -0.873 60.491 61.300 0.105 0.000 1.038 2048 I CB 2.431 40.524 38.000 0.155 0.000 1.238 2048 I HN -0.050 nan 8.210 nan 0.000 0.420 2049 Y N 3.352 123.656 120.300 0.006 0.000 2.602 2049 Y HA 0.784 5.334 4.550 0.000 0.000 0.342 2049 Y C 0.426 176.351 175.900 0.041 0.000 1.029 2049 Y CA -1.541 56.555 58.100 -0.008 0.000 1.080 2049 Y CB 1.293 39.748 38.460 -0.008 0.000 1.284 2049 Y HN 0.750 nan 8.280 nan 0.000 0.485 2050 A N 1.021 123.937 122.820 0.159 0.000 2.687 2050 A HA 0.062 4.382 4.320 0.000 0.000 0.299 2050 A C 1.632 179.207 177.584 -0.015 0.000 1.497 2050 A CA 1.926 54.011 52.037 0.081 0.000 0.751 2050 A CB -2.201 16.858 19.000 0.098 0.000 1.048 2050 A HN 2.760 nan 8.150 nan 0.000 0.464 2051 A N -2.739 120.091 122.820 0.016 0.000 4.411 2051 A HA -0.258 4.062 4.320 0.000 0.000 0.252 2051 A C 2.185 179.861 177.584 0.153 0.000 0.659 2051 A CA 2.996 55.118 52.037 0.142 0.000 1.147 2051 A CB -2.223 16.957 19.000 0.300 0.000 1.142 2051 A HN 2.531 nan 8.150 nan 0.000 0.682 2052 S N -2.713 112.993 115.700 0.011 0.000 2.733 2052 S HA 0.444 4.914 4.470 0.000 0.000 0.270 2052 S C 0.245 174.763 174.600 -0.136 0.000 1.062 2052 S CA 0.820 59.003 58.200 -0.029 0.000 1.256 2052 S CB 0.003 63.194 63.200 -0.015 0.000 1.187 2052 S HN 0.985 nan 8.310 nan 0.000 0.666 2053 S N 2.982 118.491 115.700 -0.317 0.000 2.481 2053 S HA 0.433 4.903 4.470 0.000 0.000 0.276 2053 S C -0.039 174.281 174.600 -0.466 0.000 1.247 2053 S CA -0.477 57.407 58.200 -0.527 0.000 1.053 2053 S CB 0.408 62.967 63.200 -1.069 0.000 0.925 2053 S HN 0.418 nan 8.310 nan 0.000 0.491 2054 L N 3.465 124.582 121.223 -0.176 0.000 2.380 2054 L HA 0.213 4.553 4.340 0.000 0.000 0.273 2054 L C 0.961 177.910 176.870 0.131 0.000 1.138 2054 L CA -0.368 54.463 54.840 -0.014 0.000 0.832 2054 L CB 0.556 42.630 42.059 0.025 0.000 1.124 2054 L HN 0.559 nan 8.230 nan 0.000 0.454 2055 Q N 1.318 121.242 119.800 0.206 0.000 2.354 2055 Q HA 0.143 4.483 4.340 0.000 0.000 0.244 2055 Q C -0.409 175.672 176.000 0.134 0.000 0.969 2055 Q CA -0.226 55.729 55.803 0.254 0.000 0.885 2055 Q CB 1.486 30.319 28.738 0.157 0.000 1.241 2055 Q HN 0.597 nan 8.270 nan 0.000 0.461 2056 S N 0.798 116.566 115.700 0.113 0.000 2.575 2056 S HA 0.222 4.692 4.470 0.000 0.000 0.295 2056 S C 1.024 175.657 174.600 0.056 0.000 1.267 2056 S CA 0.611 58.855 58.200 0.074 0.000 1.074 2056 S CB 0.144 63.377 63.200 0.055 0.000 0.829 2056 S HN 0.874 nan 8.310 nan 0.000 0.497 2057 G N 1.991 110.823 108.800 0.054 0.000 2.258 2057 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 2057 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 2057 G C 0.166 175.099 174.900 0.055 0.000 1.006 2057 G CA -0.159 44.970 45.100 0.049 0.000 0.620 2057 G HN 0.754 nan 8.290 nan 0.000 0.511 2058 V N 3.469 123.413 119.914 0.051 0.000 2.529 2058 V HA 0.331 4.451 4.120 0.000 0.000 0.292 2058 V C -1.095 175.076 176.094 0.128 0.000 1.028 2058 V CA -0.583 61.745 62.300 0.048 0.000 1.074 2058 V CB 0.838 32.655 31.823 -0.011 0.000 0.958 2058 V HN 0.232 nan 8.190 nan 0.000 0.481 2059 P HA 0.075 nan 4.420 nan 0.000 0.266 2059 P C 0.748 178.173 177.300 0.208 0.000 1.195 2059 P CA 0.170 63.398 63.100 0.213 0.000 0.768 2059 P CB 0.453 32.308 31.700 0.257 0.000 0.838 2060 S N 2.256 118.011 115.700 0.091 0.000 2.500 2060 S HA -0.170 4.300 4.470 0.000 0.000 0.239 2060 S C 1.490 176.085 174.600 -0.007 0.000 0.989 2060 S CA 0.811 59.038 58.200 0.045 0.000 0.951 2060 S CB -0.589 62.619 63.200 0.013 0.000 0.759 2060 S HN 0.585 nan 8.310 nan 0.000 0.523 2061 R N 0.413 120.870 120.500 -0.071 0.000 2.280 2061 R HA 0.081 4.421 4.340 0.000 0.000 0.207 2061 R C -0.279 175.808 176.300 -0.355 0.000 1.043 2061 R CA 0.507 56.464 56.100 -0.240 0.000 1.006 2061 R CB -0.475 29.617 30.300 -0.346 0.000 0.885 2061 R HN 0.291 nan 8.270 nan 0.000 0.467 2062 F N 1.921 121.813 119.950 -0.097 0.000 2.394 2062 F HA 0.311 4.838 4.527 0.000 0.000 0.340 2062 F C 0.385 176.107 175.800 -0.130 0.000 1.105 2062 F CA -0.248 57.671 58.000 -0.135 0.000 1.124 2062 F CB 1.716 40.654 39.000 -0.103 0.000 1.145 2062 F HN 0.070 nan 8.300 nan 0.000 0.505 2063 S N 1.090 116.790 115.700 0.001 0.000 2.537 2063 S HA 0.868 5.338 4.470 0.000 0.000 0.271 2063 S C -0.800 173.735 174.600 -0.107 0.000 1.148 2063 S CA -0.877 57.295 58.200 -0.046 0.000 0.868 2063 S CB 1.512 64.673 63.200 -0.064 0.000 1.115 2063 S HN 0.960 nan 8.310 nan 0.000 0.461 2064 G N 0.233 108.997 108.800 -0.060 0.000 2.658 2064 G HA2 0.868 4.828 3.960 0.000 0.000 0.292 2064 G HA3 0.868 4.828 3.960 0.000 0.000 0.292 2064 G C -0.723 174.205 174.900 0.045 0.000 1.320 2064 G CA -0.369 44.717 45.100 -0.024 0.000 0.933 2064 G HN 1.833 nan 8.290 nan 0.000 0.476 2065 S N -1.757 114.016 115.700 0.121 0.000 2.661 2065 S HA 0.911 5.381 4.470 0.000 0.000 0.268 2065 S C -0.133 174.550 174.600 0.137 0.000 1.162 2065 S CA 0.401 58.654 58.200 0.089 0.000 0.817 2065 S CB 1.349 64.556 63.200 0.012 0.000 1.141 2065 S HN 2.782 nan 8.310 nan 0.000 0.477 2066 G N -0.045 108.743 108.800 -0.020 0.000 2.570 2066 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 2066 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 2066 G C -0.543 174.069 174.900 -0.480 0.000 1.257 2066 G CA 0.081 45.008 45.100 -0.288 0.000 0.846 2066 G HN 2.411 nan 8.290 nan 0.000 0.627 2067 S N -0.818 114.383 115.700 -0.831 0.000 2.565 2067 S HA 0.940 5.410 4.470 0.000 0.000 0.269 2067 S C 1.146 175.395 174.600 -0.585 0.000 1.153 2067 S CA 0.658 58.508 58.200 -0.583 0.000 0.835 2067 S CB 1.387 64.447 63.200 -0.233 0.000 1.122 2067 S HN 3.010 nan 8.310 nan 0.000 0.462 2068 G N 1.760 110.422 108.800 -0.229 0.000 5.206 2068 G HA2 -0.401 3.559 3.960 0.000 0.000 0.328 2068 G HA3 -0.401 3.559 3.960 0.000 0.000 0.328 2068 G C 0.917 175.796 174.900 -0.035 0.000 1.382 2068 G CA 1.878 46.902 45.100 -0.127 0.000 0.994 2068 G HN 2.108 nan 8.290 nan 0.000 0.800 2069 T N -2.562 111.901 114.554 -0.151 0.000 2.958 2069 T HA 0.462 4.812 4.350 0.000 0.000 0.256 2069 T C 0.026 174.705 174.700 -0.036 0.000 0.983 2069 T CA 0.958 63.057 62.100 -0.002 0.000 0.924 2069 T CB 0.947 69.811 68.868 -0.006 0.000 1.136 2069 T HN 0.407 nan 8.240 nan 0.000 0.506 2070 D N 0.904 121.105 120.400 -0.330 0.000 2.425 2070 D HA 0.650 5.290 4.640 0.000 0.000 0.240 2070 D C -1.427 174.603 176.300 -0.449 0.000 1.080 2070 D CA -0.311 53.562 54.000 -0.212 0.000 0.836 2070 D CB 1.057 41.776 40.800 -0.135 0.000 1.125 2070 D HN 0.171 nan 8.370 nan 0.000 0.525 2071 F N 0.454 120.465 119.950 0.102 0.000 2.588 2071 F HA 0.646 5.173 4.527 0.000 0.000 0.314 2071 F C 0.460 176.434 175.800 0.290 0.000 1.069 2071 F CA -0.852 57.258 58.000 0.183 0.000 0.931 2071 F CB 2.252 41.379 39.000 0.211 0.000 1.260 2071 F HN 0.076 nan 8.300 nan 0.000 0.465 2072 T N 0.337 115.147 114.554 0.427 0.000 2.916 2072 T HA 0.714 5.064 4.350 0.000 0.000 0.305 2072 T C -1.732 172.907 174.700 -0.101 0.000 1.119 2072 T CA -0.768 61.450 62.100 0.197 0.000 1.008 2072 T CB 1.797 70.694 68.868 0.049 0.000 1.129 2072 T HN 0.611 nan 8.240 nan 0.000 0.480 2073 L N 1.705 122.599 121.223 -0.548 0.000 2.329 2073 L HA 0.843 5.183 4.340 0.000 0.000 0.279 2073 L C -0.697 175.888 176.870 -0.476 0.000 1.014 2073 L CA 0.006 54.333 54.840 -0.856 0.000 0.814 2073 L CB 1.901 42.952 42.059 -1.681 0.000 1.257 2073 L HN 0.963 nan 8.230 nan 0.000 0.424 2074 T N 6.299 120.644 114.554 -0.348 0.000 2.848 2074 T HA 0.603 4.953 4.350 0.000 0.000 0.285 2074 T C -0.309 174.207 174.700 -0.307 0.000 0.995 2074 T CA -0.100 61.837 62.100 -0.272 0.000 0.970 2074 T CB 1.048 69.803 68.868 -0.188 0.000 0.976 2074 T HN 0.484 nan 8.240 nan 0.000 0.441 2075 I N 3.146 123.504 120.570 -0.354 0.000 2.388 2075 I HA 0.160 4.330 4.170 0.000 0.000 0.281 2075 I C 1.724 177.631 176.117 -0.351 0.000 1.046 2075 I CA -0.592 60.413 61.300 -0.491 0.000 1.187 2075 I CB 1.332 38.985 38.000 -0.578 0.000 1.351 2075 I HN 0.794 nan 8.210 nan 0.000 0.472 2076 S N 3.830 119.348 115.700 -0.302 0.000 2.389 2076 S HA -0.200 4.270 4.470 0.000 0.000 0.231 2076 S C 0.849 175.335 174.600 -0.189 0.000 1.052 2076 S CA 1.436 59.511 58.200 -0.208 0.000 1.053 2076 S CB -0.366 62.728 63.200 -0.176 0.000 0.886 2076 S HN 0.746 nan 8.310 nan 0.000 0.456 2077 S N 0.246 115.808 115.700 -0.229 0.000 2.536 2077 S HA 0.521 4.991 4.470 0.000 0.000 0.246 2077 S C -0.589 173.875 174.600 -0.227 0.000 1.077 2077 S CA -0.991 57.100 58.200 -0.182 0.000 1.091 2077 S CB 0.208 63.332 63.200 -0.127 0.000 1.148 2077 S HN 0.384 nan 8.310 nan 0.000 0.447 2078 L N 3.082 124.157 121.223 -0.247 0.000 2.573 2078 L HA 0.104 4.444 4.340 0.000 0.000 0.290 2078 L C 0.441 177.171 176.870 -0.233 0.000 1.247 2078 L CA 0.428 55.070 54.840 -0.331 0.000 0.876 2078 L CB 0.209 42.003 42.059 -0.442 0.000 1.123 2078 L HN 0.671 nan 8.230 nan 0.000 0.505 2079 Q N 4.005 123.661 119.800 -0.241 0.000 2.399 2079 Q HA 0.316 4.656 4.340 0.000 0.000 0.276 2079 Q C -1.639 174.338 176.000 -0.038 0.000 1.098 2079 Q CA -1.944 53.807 55.803 -0.087 0.000 0.827 2079 Q CB 1.573 30.278 28.738 -0.054 0.000 1.386 2079 Q HN 0.291 nan 8.270 nan 0.000 0.443 2080 P HA -0.205 nan 4.420 nan 0.000 0.217 2080 P C 0.032 177.504 177.300 0.287 0.000 1.148 2080 P CA 1.563 64.853 63.100 0.317 0.000 0.828 2080 P CB 0.469 32.286 31.700 0.195 0.000 0.783 2081 E N -0.371 119.916 120.200 0.145 0.000 2.427 2081 E HA -0.079 4.271 4.350 0.000 0.000 0.196 2081 E C 1.381 178.067 176.600 0.143 0.000 1.028 2081 E CA 0.583 57.068 56.400 0.142 0.000 0.864 2081 E CB -0.688 29.082 29.700 0.116 0.000 0.813 2081 E HN 0.282 nan 8.360 nan 0.000 0.514 2082 D N 0.135 120.560 120.400 0.041 0.000 2.347 2082 D HA -0.040 4.600 4.640 0.000 0.000 0.215 2082 D C -0.365 175.958 176.300 0.039 0.000 0.976 2082 D CA 0.343 54.378 54.000 0.058 0.000 0.884 2082 D CB -0.051 40.661 40.800 -0.147 0.000 0.915 2082 D HN 0.157 nan 8.370 nan 0.000 0.526 2083 F N 1.212 121.262 119.950 0.167 0.000 2.468 2083 F HA 0.396 4.923 4.527 -0.000 0.000 0.356 2083 F C 0.926 176.774 175.800 0.081 0.000 1.167 2083 F CA -0.289 57.794 58.000 0.139 0.000 1.135 2083 F CB 0.245 39.297 39.000 0.087 0.000 1.197 2083 F HN -0.167 nan 8.300 nan 0.000 0.569 2084 A N 1.714 124.634 122.820 0.167 0.000 2.588 2084 A HA 0.786 5.106 4.320 0.000 0.000 0.309 2084 A C -0.756 176.706 177.584 -0.204 0.000 1.173 2084 A CA -0.821 51.182 52.037 -0.056 0.000 0.631 2084 A CB 0.683 19.568 19.000 -0.191 0.000 1.364 2084 A HN 0.279 nan 8.150 nan 0.000 0.526 2085 T N 0.665 115.025 114.554 -0.323 0.000 2.867 2085 T HA 0.639 4.989 4.350 0.000 0.000 0.282 2085 T C -1.405 172.922 174.700 -0.621 0.000 1.000 2085 T CA 0.331 62.226 62.100 -0.342 0.000 1.042 2085 T CB 0.418 69.123 68.868 -0.271 0.000 0.973 2085 T HN 0.341 nan 8.240 nan 0.000 0.465 2086 Y N 1.065 121.290 120.300 -0.126 0.000 2.429 2086 Y HA 0.596 5.146 4.550 0.000 0.000 0.342 2086 Y C -0.650 175.234 175.900 -0.027 0.000 1.004 2086 Y CA -0.981 57.153 58.100 0.056 0.000 1.075 2086 Y CB 1.437 40.015 38.460 0.196 0.000 1.214 2086 Y HN 0.576 nan 8.280 nan 0.000 0.455 2087 Y N 0.938 121.555 120.300 0.528 0.000 2.499 2087 Y HA 0.603 5.153 4.550 0.000 0.000 0.347 2087 Y C -0.285 175.803 175.900 0.313 0.000 0.987 2087 Y CA -1.494 56.854 58.100 0.412 0.000 1.044 2087 Y CB 1.673 40.380 38.460 0.411 0.000 1.245 2087 Y HN 0.733 nan 8.280 nan 0.000 0.461 2088 c N 1.111 119.785 118.600 0.123 0.000 2.456 2088 c HA 0.832 5.402 4.570 0.000 0.000 0.325 2088 c C -0.717 173.199 174.090 -0.290 0.000 1.217 2088 c CA -0.754 55.253 56.329 -0.536 0.000 1.687 2088 c CB 1.142 42.954 42.510 -1.162 0.000 2.270 2088 c HN 0.906 nan 8.230 nan 0.000 0.499 2089 Q N 1.746 121.287 119.800 -0.430 0.000 2.397 2089 Q HA 0.426 4.766 4.340 0.000 0.000 0.275 2089 Q C -1.459 174.284 176.000 -0.429 0.000 1.090 2089 Q CA -0.174 55.292 55.803 -0.561 0.000 0.809 2089 Q CB 2.072 30.392 28.738 -0.696 0.000 1.362 2089 Q HN 0.907 nan 8.270 nan 0.000 0.431 2090 Q N 2.252 121.841 119.800 -0.351 0.000 2.347 2090 Q HA 0.268 4.608 4.340 0.000 0.000 0.262 2090 Q C -1.025 174.903 176.000 -0.119 0.000 0.980 2090 Q CA -0.106 55.577 55.803 -0.202 0.000 0.867 2090 Q CB 1.393 30.060 28.738 -0.117 0.000 1.242 2090 Q HN 0.744 nan 8.270 nan 0.000 0.453 2091 S N 3.426 119.102 115.700 -0.039 0.000 2.561 2091 S HA 0.059 4.529 4.470 0.000 0.000 0.245 2091 S C 0.691 175.308 174.600 0.029 0.000 1.001 2091 S CA -0.452 57.734 58.200 -0.023 0.000 1.002 2091 S CB -0.207 62.978 63.200 -0.026 0.000 0.805 2091 S HN 0.666 nan 8.310 nan 0.000 0.458 2092 Y N 2.683 122.965 120.300 -0.029 0.000 2.365 2092 Y HA 0.346 4.896 4.550 0.000 0.000 0.293 2092 Y C 0.327 176.205 175.900 -0.035 0.000 1.119 2092 Y CA 0.167 58.268 58.100 0.002 0.000 1.203 2092 Y CB 0.090 38.621 38.460 0.117 0.000 1.026 2092 Y HN 0.348 nan 8.280 nan 0.000 0.549 2093 S N -0.801 114.819 115.700 -0.133 0.000 2.618 2093 S HA 0.798 5.268 4.470 0.000 0.000 0.277 2093 S C -1.223 173.317 174.600 -0.100 0.000 1.138 2093 S CA -0.513 57.565 58.200 -0.203 0.000 0.844 2093 S CB 1.550 64.649 63.200 -0.169 0.000 1.127 2093 S HN 0.314 nan 8.310 nan 0.000 0.474 2094 A N 2.563 125.326 122.820 -0.095 0.000 2.317 2094 A HA 0.828 5.148 4.320 0.000 0.000 0.327 2094 A C -2.371 175.189 177.584 -0.040 0.000 1.178 2094 A CA -1.484 50.518 52.037 -0.059 0.000 0.817 2094 A CB -0.265 18.699 19.000 -0.059 0.000 1.189 2094 A HN 0.611 nan 8.150 nan 0.000 0.489 2095 P HA 0.291 nan 4.420 nan 0.000 0.275 2095 P C -0.755 176.539 177.300 -0.010 0.000 1.228 2095 P CA -0.349 62.745 63.100 -0.010 0.000 0.786 2095 P CB 0.666 32.370 31.700 0.006 0.000 0.927 2096 R N 0.960 121.453 120.500 -0.013 0.000 2.389 2096 R HA 0.346 4.686 4.340 0.000 0.000 0.295 2096 R C 0.488 176.779 176.300 -0.015 0.000 1.075 2096 R CA -0.051 56.019 56.100 -0.051 0.000 1.005 2096 R CB 0.404 30.652 30.300 -0.086 0.000 0.987 2096 R HN 0.578 nan 8.270 nan 0.000 0.452 2097 T N -0.254 114.260 114.554 -0.067 0.000 2.918 2097 T HA 0.599 4.949 4.350 0.000 0.000 0.286 2097 T C -0.371 174.274 174.700 -0.093 0.000 1.026 2097 T CA -0.704 61.409 62.100 0.021 0.000 1.031 2097 T CB 1.063 69.950 68.868 0.031 0.000 1.046 2097 T HN 0.224 nan 8.240 nan 0.000 0.479 2098 F N -0.033 119.899 119.950 -0.031 0.000 2.556 2098 F HA 0.702 5.229 4.527 0.000 0.000 0.327 2098 F C 1.094 176.916 175.800 0.037 0.000 1.059 2098 F CA -0.707 57.283 58.000 -0.017 0.000 0.953 2098 F CB 1.659 40.616 39.000 -0.072 0.000 1.227 2098 F HN 0.970 nan 8.300 nan 0.000 0.478 2099 G N 0.235 109.205 108.800 0.284 0.000 2.537 2099 G HA2 0.244 4.204 3.960 0.000 0.000 0.273 2099 G HA3 0.244 4.204 3.960 0.000 0.000 0.273 2099 G C 0.136 175.243 174.900 0.346 0.000 1.189 2099 G CA -0.401 44.839 45.100 0.233 0.000 0.881 2099 G HN 0.511 nan 8.290 nan 0.000 0.535 2100 Q N -0.188 119.764 119.800 0.253 0.000 2.515 2100 Q HA 0.171 4.511 4.340 0.000 0.000 0.212 2100 Q C 1.285 177.445 176.000 0.267 0.000 0.970 2100 Q CA 0.811 56.767 55.803 0.255 0.000 0.941 2100 Q CB -0.156 28.679 28.738 0.161 0.000 0.998 2100 Q HN 1.190 nan 8.270 nan 0.000 0.518 2101 G N 0.130 109.054 108.800 0.206 0.000 2.712 2101 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 2101 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 2101 G C -0.738 174.155 174.900 -0.011 0.000 1.181 2101 G CA -0.525 44.483 45.100 -0.152 0.000 0.762 2101 G HN 0.046 nan 8.290 nan 0.000 0.641 2102 T N 1.912 116.465 114.554 -0.002 0.000 2.906 2102 T HA 0.465 4.815 4.350 0.000 0.000 0.302 2102 T C 0.161 174.934 174.700 0.122 0.000 1.002 2102 T CA -0.609 61.559 62.100 0.113 0.000 0.988 2102 T CB 1.437 70.427 68.868 0.203 0.000 0.972 2102 T HN 0.700 nan 8.240 nan 0.000 0.447 2103 K N 3.069 123.527 120.400 0.098 0.000 2.312 2103 K HA 0.463 4.783 4.320 0.000 0.000 0.287 2103 K C -0.678 176.038 176.600 0.193 0.000 1.062 2103 K CA -0.423 55.935 56.287 0.118 0.000 0.934 2103 K CB 0.509 33.069 32.500 0.101 0.000 1.027 2103 K HN 0.313 nan 8.250 nan 0.000 0.478 2104 V N 6.350 126.423 119.914 0.264 0.000 2.294 2104 V HA 0.119 4.239 4.120 0.000 0.000 0.272 2104 V C -0.108 176.248 176.094 0.436 0.000 1.027 2104 V CA -0.582 61.918 62.300 0.333 0.000 0.823 2104 V CB 0.682 32.722 31.823 0.361 0.000 1.030 2104 V HN 0.852 nan 8.190 nan 0.000 0.457 2105 E N 5.405 125.817 120.200 0.353 0.000 2.227 2105 E HA 0.608 4.958 4.350 0.000 0.000 0.268 2105 E C -0.612 176.073 176.600 0.142 0.000 0.990 2105 E CA -0.995 55.564 56.400 0.265 0.000 0.856 2105 E CB 1.952 31.822 29.700 0.283 0.000 1.159 2105 E HN 0.489 nan 8.360 nan 0.000 0.401 2106 I N 1.806 122.222 120.570 -0.255 0.000 2.517 2106 I HA 0.025 4.195 4.170 0.000 0.000 0.285 2106 I C 0.601 176.644 176.117 -0.123 0.000 1.106 2106 I CA -0.142 60.863 61.300 -0.492 0.000 1.402 2106 I CB 0.252 37.855 38.000 -0.662 0.000 1.399 2106 I HN 0.518 nan 8.210 nan 0.000 0.535 2107 K N 7.530 127.916 120.400 -0.023 0.000 2.379 2107 K HA 0.253 4.573 4.320 0.000 0.000 0.284 2107 K C -0.258 176.226 176.600 -0.193 0.000 1.044 2107 K CA -0.208 56.100 56.287 0.034 0.000 0.974 2107 K CB 0.737 33.300 32.500 0.106 0.000 0.962 2107 K HN 0.564 nan 8.250 nan 0.000 0.474 2108 R N 2.034 122.231 120.500 -0.506 0.000 2.930 2108 R HA 0.364 4.704 4.340 0.000 0.000 0.257 2108 R C -0.776 175.305 176.300 -0.365 0.000 1.107 2108 R CA -0.702 55.021 56.100 -0.629 0.000 0.999 2108 R CB 1.700 31.331 30.300 -1.116 0.000 1.209 2108 R HN 0.687 nan 8.270 nan 0.000 0.486 2109 T N 0.868 115.310 114.554 -0.188 0.000 2.899 2109 T HA 0.155 4.505 4.350 0.000 0.000 0.295 2109 T C 0.023 174.815 174.700 0.152 0.000 1.033 2109 T CA -0.544 61.561 62.100 0.009 0.000 1.084 2109 T CB 1.136 70.009 68.868 0.008 0.000 0.979 2109 T HN 0.233 nan 8.240 nan 0.000 0.532 2110 V N 1.852 121.903 119.914 0.228 0.000 2.673 2110 V HA 0.440 4.560 4.120 0.000 0.000 0.303 2110 V C 0.512 176.763 176.094 0.261 0.000 1.046 2110 V CA -0.093 62.390 62.300 0.304 0.000 1.126 2110 V CB 0.390 32.317 31.823 0.175 0.000 0.934 2110 V HN 1.091 nan 8.190 nan 0.000 0.487 2111 A N 4.375 127.413 122.820 0.364 0.000 2.422 2111 A HA 0.858 5.179 4.320 0.000 0.000 0.302 2111 A C -0.180 177.623 177.584 0.365 0.000 1.041 2111 A CA -0.285 51.930 52.037 0.297 0.000 0.708 2111 A CB 1.532 20.688 19.000 0.261 0.000 1.257 2111 A HN 1.279 nan 8.150 nan 0.000 0.414 2112 A N 3.733 126.705 122.820 0.253 0.000 2.331 2112 A HA 0.744 5.064 4.320 0.000 0.000 0.283 2112 A C -2.310 175.357 177.584 0.138 0.000 1.142 2112 A CA -1.461 50.712 52.037 0.227 0.000 0.812 2112 A CB -0.145 18.936 19.000 0.136 0.000 1.074 2112 A HN 0.604 nan 8.150 nan 0.000 0.497 2113 P HA 0.180 nan 4.420 nan 0.000 0.279 2113 P C -0.523 176.778 177.300 0.001 0.000 1.239 2113 P CA -0.165 62.941 63.100 0.009 0.000 0.789 2113 P CB 1.097 32.579 31.700 -0.363 0.000 0.933 2114 S N 1.703 117.447 115.700 0.074 0.000 2.409 2114 S HA 0.235 4.705 4.470 0.000 0.000 0.308 2114 S C 0.459 175.029 174.600 -0.051 0.000 1.080 2114 S CA -0.568 57.627 58.200 -0.008 0.000 1.081 2114 S CB -0.187 63.096 63.200 0.138 0.000 1.009 2114 S HN 0.185 nan 8.310 nan 0.000 0.502 2115 V N 4.216 124.005 119.914 -0.208 0.000 2.881 2115 V HA 0.479 4.599 4.120 0.000 0.000 0.303 2115 V C -0.356 175.510 176.094 -0.380 0.000 1.070 2115 V CA -0.092 62.110 62.300 -0.164 0.000 1.074 2115 V CB 0.243 31.963 31.823 -0.171 0.000 1.012 2115 V HN 0.690 nan 8.190 nan 0.000 0.482 2116 F N 2.815 122.771 119.950 0.010 0.000 2.596 2116 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 2116 F C -0.412 175.373 175.800 -0.025 0.000 1.116 2116 F CA -0.391 57.569 58.000 -0.066 0.000 0.957 2116 F CB 1.808 40.799 39.000 -0.015 0.000 1.250 2116 F HN 0.298 nan 8.300 nan 0.000 0.444 2117 I N 3.449 124.032 120.570 0.021 0.000 2.465 2117 I HA 0.589 4.759 4.170 0.000 0.000 0.291 2117 I C -1.687 174.399 176.117 -0.052 0.000 1.014 2117 I CA -0.573 60.834 61.300 0.178 0.000 1.093 2117 I CB 1.250 39.425 38.000 0.292 0.000 1.267 2117 I HN 0.462 nan 8.210 nan 0.000 0.431 2118 F N 7.938 127.979 119.950 0.152 0.000 2.529 2118 F HA 0.580 5.107 4.527 -0.000 0.000 0.320 2118 F C -2.254 173.473 175.800 -0.123 0.000 1.118 2118 F CA -2.046 55.947 58.000 -0.013 0.000 0.915 2118 F CB 1.703 40.704 39.000 0.003 0.000 1.161 2118 F HN 0.241 nan 8.300 nan 0.000 0.445 2119 P HA 0.244 nan 4.420 nan 0.000 0.281 2119 P C -2.688 174.507 177.300 -0.175 0.000 1.264 2119 P CA -1.839 61.029 63.100 -0.387 0.000 0.824 2119 P CB 0.580 31.772 31.700 -0.847 0.000 1.092 2120 P HA 0.005 nan 4.420 nan 0.000 0.268 2120 P C 0.182 177.388 177.300 -0.156 0.000 1.205 2120 P CA 0.229 63.191 63.100 -0.229 0.000 0.771 2120 P CB 0.239 31.692 31.700 -0.411 0.000 0.858 2121 S N 1.335 116.967 115.700 -0.113 0.000 2.572 2121 S HA 0.032 4.502 4.470 0.000 0.000 0.279 2121 S C 0.948 175.507 174.600 -0.068 0.000 1.341 2121 S CA -0.354 57.802 58.200 -0.074 0.000 1.043 2121 S CB 0.401 63.563 63.200 -0.062 0.000 0.887 2121 S HN 0.393 nan 8.310 nan 0.000 0.516 2122 D N 1.674 122.051 120.400 -0.038 0.000 2.144 2122 D HA -0.147 4.493 4.640 0.000 0.000 0.199 2122 D C 2.041 178.325 176.300 -0.026 0.000 0.984 2122 D CA 1.755 55.742 54.000 -0.021 0.000 0.834 2122 D CB -0.168 40.631 40.800 -0.001 0.000 0.955 2122 D HN 0.947 nan 8.370 nan 0.000 0.465 2123 E N 0.768 120.950 120.200 -0.030 0.000 2.110 2123 E HA -0.232 4.118 4.350 0.000 0.000 0.193 2123 E C 2.041 178.617 176.600 -0.040 0.000 0.988 2123 E CA 0.781 57.164 56.400 -0.029 0.000 0.804 2123 E CB -0.408 29.275 29.700 -0.028 0.000 0.745 2123 E HN 0.293 nan 8.360 nan 0.000 0.458 2124 Q N 0.996 120.762 119.800 -0.057 0.000 2.083 2124 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 2124 Q C 2.378 178.333 176.000 -0.075 0.000 0.969 2124 Q CA 0.860 56.620 55.803 -0.072 0.000 0.838 2124 Q CB 0.016 28.695 28.738 -0.098 0.000 0.900 2124 Q HN 0.381 nan 8.270 nan 0.000 0.436 2125 L N 0.567 121.743 121.223 -0.079 0.000 2.017 2125 L HA -0.218 4.122 4.340 0.000 0.000 0.208 2125 L C 2.457 179.314 176.870 -0.023 0.000 1.073 2125 L CA 1.506 56.309 54.840 -0.061 0.000 0.745 2125 L CB -0.338 41.699 42.059 -0.036 0.000 0.894 2125 L HN 0.176 nan 8.230 nan 0.000 0.432 2126 K N -0.098 120.293 120.400 -0.016 0.000 2.152 2126 K HA -0.134 4.186 4.320 0.000 0.000 0.206 2126 K C 2.019 178.612 176.600 -0.011 0.000 1.048 2126 K CA 1.657 57.940 56.287 -0.006 0.000 0.933 2126 K CB -0.192 32.305 32.500 -0.006 0.000 0.721 2126 K HN 0.385 nan 8.250 nan 0.000 0.447 2127 S N -0.891 114.797 115.700 -0.021 0.000 2.603 2127 S HA 0.139 4.609 4.470 0.000 0.000 0.220 2127 S C 1.386 175.973 174.600 -0.021 0.000 0.967 2127 S CA 0.361 58.548 58.200 -0.021 0.000 0.920 2127 S CB 0.466 63.650 63.200 -0.028 0.000 0.773 2127 S HN 0.470 nan 8.310 nan 0.000 0.529 2128 G N 0.795 109.583 108.800 -0.020 0.000 2.238 2128 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 2128 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 2128 G C 0.205 175.090 174.900 -0.024 0.000 0.996 2128 G CA 0.027 45.118 45.100 -0.014 0.000 0.632 2128 G HN 1.207 nan 8.290 nan 0.000 0.503 2129 T N -1.800 112.725 114.554 -0.048 0.000 2.908 2129 T HA 0.873 5.223 4.350 0.000 0.000 0.290 2129 T C -0.404 174.216 174.700 -0.133 0.000 1.034 2129 T CA 0.265 62.323 62.100 -0.071 0.000 1.010 2129 T CB 2.426 71.253 68.868 -0.068 0.000 1.068 2129 T HN 1.790 nan 8.240 nan 0.000 0.481 2130 A N 1.595 124.309 122.820 -0.177 0.000 2.340 2130 A HA 0.686 5.006 4.320 0.000 0.000 0.297 2130 A C -0.172 177.230 177.584 -0.305 0.000 1.195 2130 A CA -0.798 51.031 52.037 -0.348 0.000 0.769 2130 A CB 1.073 19.732 19.000 -0.569 0.000 1.163 2130 A HN 0.747 nan 8.150 nan 0.000 0.472 2131 S N 1.669 117.201 115.700 -0.279 0.000 2.520 2131 S HA 0.427 4.897 4.470 0.000 0.000 0.324 2131 S C -0.140 174.333 174.600 -0.212 0.000 1.069 2131 S CA -0.423 57.645 58.200 -0.221 0.000 1.121 2131 S CB 0.941 64.051 63.200 -0.150 0.000 0.971 2131 S HN 0.578 nan 8.310 nan 0.000 0.463 2132 V N 4.284 124.048 119.914 -0.252 0.000 2.432 2132 V HA 0.354 4.474 4.120 0.000 0.000 0.271 2132 V C 0.133 176.226 176.094 -0.002 0.000 1.046 2132 V CA -0.549 61.685 62.300 -0.111 0.000 0.945 2132 V CB 1.105 32.840 31.823 -0.146 0.000 0.992 2132 V HN 0.567 nan 8.190 nan 0.000 0.471 2133 V N 4.558 124.628 119.914 0.259 0.000 2.459 2133 V HA 0.380 4.500 4.120 0.000 0.000 0.295 2133 V C -0.178 176.305 176.094 0.649 0.000 1.029 2133 V CA -0.393 62.133 62.300 0.377 0.000 0.874 2133 V CB 1.751 33.663 31.823 0.150 0.000 0.985 2133 V HN 1.020 nan 8.190 nan 0.000 0.438 2134 c N 7.374 126.363 118.600 0.649 0.000 2.322 2134 c HA 0.647 5.218 4.570 0.000 0.000 0.324 2134 c C -0.520 173.774 174.090 0.339 0.000 1.249 2134 c CA -0.658 55.935 56.329 0.440 0.000 1.453 2134 c CB -0.425 42.126 42.510 0.068 0.000 2.145 2134 c HN 0.831 nan 8.230 nan 0.000 0.466 2135 L N 7.026 128.492 121.223 0.406 0.000 2.296 2135 L HA 0.550 4.890 4.340 0.000 0.000 0.286 2135 L C -0.476 176.588 176.870 0.323 0.000 1.023 2135 L CA -0.469 54.577 54.840 0.343 0.000 0.812 2135 L CB 1.259 43.539 42.059 0.369 0.000 1.223 2135 L HN 0.490 nan 8.230 nan 0.000 0.421 2136 L N 3.496 124.861 121.223 0.236 0.000 2.287 2136 L HA 0.439 4.779 4.340 0.000 0.000 0.287 2136 L C -0.554 176.533 176.870 0.362 0.000 1.022 2136 L CA -0.495 54.456 54.840 0.185 0.000 0.814 2136 L CB 1.471 43.487 42.059 -0.072 0.000 1.217 2136 L HN 0.606 nan 8.230 nan 0.000 0.420 2137 N N 2.064 120.980 118.700 0.360 0.000 2.443 2137 N HA 0.276 5.016 4.740 0.000 0.000 0.293 2137 N C -0.289 175.429 175.510 0.347 0.000 1.159 2137 N CA -0.714 52.540 53.050 0.341 0.000 0.904 2137 N CB 0.744 39.414 38.487 0.306 0.000 1.214 2137 N HN 0.441 nan 8.380 nan 0.000 0.513 2138 N N 0.967 119.791 118.700 0.208 0.000 2.759 2138 N HA -0.223 4.517 4.740 0.000 0.000 0.277 2138 N C -1.073 174.553 175.510 0.195 0.000 0.982 2138 N CA 0.841 53.964 53.050 0.122 0.000 0.833 2138 N CB -1.252 37.293 38.487 0.097 0.000 0.927 2138 N HN 0.398 nan 8.380 nan 0.000 0.573 2139 F N -1.017 118.988 119.950 0.091 0.000 2.557 2139 F HA 0.818 5.345 4.527 0.000 0.000 0.336 2139 F C -0.310 175.638 175.800 0.247 0.000 1.058 2139 F CA -1.501 56.529 58.000 0.050 0.000 0.988 2139 F CB 1.090 39.929 39.000 -0.269 0.000 1.275 2139 F HN 0.050 nan 8.300 nan 0.000 0.488 2140 Y N 1.371 121.877 120.300 0.343 0.000 2.465 2140 Y HA 0.423 4.973 4.550 0.000 0.000 0.323 2140 Y C -3.011 173.162 175.900 0.455 0.000 1.191 2140 Y CA -2.106 56.183 58.100 0.315 0.000 1.082 2140 Y CB 2.101 40.682 38.460 0.203 0.000 1.334 2140 Y HN 0.543 nan 8.280 nan 0.000 0.449 2141 P HA 0.152 nan 4.420 nan 0.000 0.277 2141 P C 0.126 177.285 177.300 -0.236 0.000 1.276 2141 P CA -0.054 62.569 63.100 -0.794 0.000 0.788 2141 P CB 1.077 32.428 31.700 -0.582 0.000 1.114 2142 R N -0.223 119.932 120.500 -0.575 0.000 2.152 2142 R HA -0.129 4.211 4.340 0.000 0.000 0.232 2142 R C 0.122 176.395 176.300 -0.045 0.000 1.117 2142 R CA 1.149 56.890 56.100 -0.598 0.000 0.981 2142 R CB -0.341 29.409 30.300 -0.917 0.000 0.870 2142 R HN 0.447 nan 8.270 nan 0.000 0.451 2143 E N 0.621 120.807 120.200 -0.024 0.000 2.161 2143 E HA 0.170 4.521 4.350 0.000 0.000 0.263 2143 E C -1.079 175.611 176.600 0.149 0.000 1.185 2143 E CA 0.274 56.697 56.400 0.038 0.000 0.938 2143 E CB 1.227 30.918 29.700 -0.015 0.000 1.023 2143 E HN 0.326 nan 8.360 nan 0.000 0.433 2144 A N 3.830 126.694 122.820 0.073 0.000 2.422 2144 A HA 0.578 4.898 4.320 0.000 0.000 0.302 2144 A C -0.825 176.716 177.584 -0.070 0.000 1.041 2144 A CA -0.906 51.101 52.037 -0.051 0.000 0.708 2144 A CB 1.281 19.987 19.000 -0.491 0.000 1.257 2144 A HN 0.374 nan 8.150 nan 0.000 0.414 2145 K N 2.341 122.695 120.400 -0.077 0.000 2.449 2145 K HA 0.558 4.878 4.320 0.000 0.000 0.257 2145 K C -0.770 175.766 176.600 -0.106 0.000 0.989 2145 K CA -0.461 55.787 56.287 -0.066 0.000 0.916 2145 K CB 1.160 33.635 32.500 -0.041 0.000 1.136 2145 K HN 0.815 nan 8.250 nan 0.000 0.439 2146 V N 1.434 121.280 119.914 -0.112 0.000 2.481 2146 V HA 0.510 4.630 4.120 0.000 0.000 0.286 2146 V C -0.945 175.052 176.094 -0.162 0.000 1.042 2146 V CA -0.530 61.657 62.300 -0.188 0.000 0.928 2146 V CB 1.290 32.980 31.823 -0.222 0.000 0.986 2146 V HN 0.813 nan 8.190 nan 0.000 0.462 2147 Q N 3.395 123.058 119.800 -0.229 0.000 2.347 2147 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 2147 Q C -1.751 174.137 176.000 -0.187 0.000 1.064 2147 Q CA -0.219 55.514 55.803 -0.117 0.000 0.800 2147 Q CB 2.732 31.433 28.738 -0.060 0.000 1.304 2147 Q HN 0.864 nan 8.270 nan 0.000 0.438 2148 W N 1.881 123.194 121.300 0.022 0.000 2.417 2148 W HA 0.459 5.119 4.660 0.000 0.000 0.317 2148 W C -0.148 176.371 176.519 -0.000 0.000 1.121 2148 W CA -0.459 56.907 57.345 0.034 0.000 1.208 2148 W CB 1.269 30.769 29.460 0.066 0.000 1.253 2148 W HN 0.247 nan 8.180 nan 0.000 0.533 2149 K N 2.931 123.463 120.400 0.220 0.000 2.616 2149 K HA 0.375 4.695 4.320 0.000 0.000 0.241 2149 K C -1.241 175.355 176.600 -0.006 0.000 0.961 2149 K CA -0.742 55.583 56.287 0.063 0.000 0.942 2149 K CB 1.735 34.233 32.500 -0.004 0.000 1.153 2149 K HN 0.150 nan 8.250 nan 0.000 0.452 2150 V N 3.829 123.687 119.914 -0.094 0.000 2.353 2150 V HA 0.050 4.170 4.120 0.000 0.000 0.264 2150 V C 0.187 176.037 176.094 -0.405 0.000 1.049 2150 V CA -0.196 61.892 62.300 -0.354 0.000 0.896 2150 V CB 0.528 32.116 31.823 -0.392 0.000 1.025 2150 V HN 0.857 nan 8.190 nan 0.000 0.475 2151 D N 4.700 124.867 120.400 -0.387 0.000 2.746 2151 D HA -0.177 4.463 4.640 0.000 0.000 0.236 2151 D C 0.702 176.903 176.300 -0.165 0.000 1.129 2151 D CA 0.846 54.693 54.000 -0.255 0.000 0.691 2151 D CB -0.848 39.824 40.800 -0.213 0.000 1.077 2151 D HN 0.861 nan 8.370 nan 0.000 0.432 2152 N N -2.661 115.955 118.700 -0.141 0.000 2.714 2152 N HA -0.224 4.516 4.740 0.000 0.000 0.250 2152 N C -0.109 175.356 175.510 -0.076 0.000 1.117 2152 N CA 1.397 54.393 53.050 -0.089 0.000 0.719 2152 N CB -1.300 37.144 38.487 -0.073 0.000 1.081 2152 N HN 0.627 nan 8.380 nan 0.000 0.557 2153 A N 0.220 122.983 122.820 -0.095 0.000 2.303 2153 A HA 0.583 4.903 4.320 0.000 0.000 0.320 2153 A C 0.347 177.905 177.584 -0.043 0.000 1.192 2153 A CA -0.581 51.412 52.037 -0.073 0.000 0.821 2153 A CB 1.002 19.939 19.000 -0.105 0.000 1.188 2153 A HN 0.156 nan 8.150 nan 0.000 0.492 2154 L N 2.482 123.697 121.223 -0.014 0.000 2.499 2154 L HA 0.099 4.439 4.340 0.000 0.000 0.273 2154 L C -0.006 176.886 176.870 0.037 0.000 1.195 2154 L CA 0.766 55.618 54.840 0.019 0.000 0.882 2154 L CB 0.493 42.563 42.059 0.018 0.000 1.133 2154 L HN 0.678 nan 8.230 nan 0.000 0.483 2155 Q N 2.723 122.577 119.800 0.090 0.000 2.293 2155 Q HA 0.499 4.839 4.340 0.000 0.000 0.261 2155 Q C -0.885 175.183 176.000 0.113 0.000 0.960 2155 Q CA -0.332 55.533 55.803 0.104 0.000 0.882 2155 Q CB 2.108 30.945 28.738 0.165 0.000 1.275 2155 Q HN 0.541 nan 8.270 nan 0.000 0.445 2156 S N -0.206 115.538 115.700 0.075 0.000 2.572 2156 S HA 0.657 5.127 4.470 0.000 0.000 0.274 2156 S C 0.444 175.074 174.600 0.049 0.000 1.150 2156 S CA -0.076 58.166 58.200 0.069 0.000 0.944 2156 S CB 1.802 65.034 63.200 0.053 0.000 1.071 2156 S HN 0.832 nan 8.310 nan 0.000 0.479 2157 G N 2.707 111.536 108.800 0.049 0.000 2.213 2157 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 2157 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 2157 G C 0.119 175.031 174.900 0.020 0.000 0.991 2157 G CA 0.254 45.374 45.100 0.033 0.000 0.629 2157 G HN 0.857 nan 8.290 nan 0.000 0.517 2158 N N 0.373 119.079 118.700 0.010 0.000 2.291 2158 N HA 0.377 5.117 4.740 0.000 0.000 0.244 2158 N C 0.133 175.600 175.510 -0.071 0.000 1.216 2158 N CA 0.561 53.595 53.050 -0.027 0.000 0.879 2158 N CB 0.345 38.813 38.487 -0.033 0.000 1.167 2158 N HN 0.753 nan 8.380 nan 0.000 0.515 2159 S N -0.552 115.140 115.700 -0.014 0.000 2.513 2159 S HA 0.616 5.086 4.470 0.000 0.000 0.299 2159 S C -0.766 173.879 174.600 0.074 0.000 1.087 2159 S CA -0.797 57.409 58.200 0.010 0.000 1.012 2159 S CB 2.145 65.457 63.200 0.186 0.000 1.044 2159 S HN 0.166 nan 8.310 nan 0.000 0.485 2160 Q N 1.050 120.904 119.800 0.089 0.000 2.274 2160 Q HA 0.391 4.731 4.340 0.000 0.000 0.268 2160 Q C -1.215 174.858 176.000 0.122 0.000 1.015 2160 Q CA -0.389 55.466 55.803 0.087 0.000 0.775 2160 Q CB 2.488 31.254 28.738 0.046 0.000 1.256 2160 Q HN 0.731 nan 8.270 nan 0.000 0.442 2161 E N 0.928 121.200 120.200 0.120 0.000 2.227 2161 E HA 0.580 4.930 4.350 0.000 0.000 0.268 2161 E C -0.705 175.956 176.600 0.102 0.000 0.990 2161 E CA -0.676 55.800 56.400 0.127 0.000 0.856 2161 E CB 1.819 31.593 29.700 0.125 0.000 1.159 2161 E HN 0.437 nan 8.360 nan 0.000 0.401 2162 S N 0.630 116.396 115.700 0.111 0.000 2.720 2162 S HA 0.344 4.814 4.470 0.000 0.000 0.278 2162 S C -1.131 173.541 174.600 0.120 0.000 1.172 2162 S CA -0.821 57.438 58.200 0.097 0.000 1.019 2162 S CB 0.750 63.996 63.200 0.077 0.000 1.049 2162 S HN 0.209 nan 8.310 nan 0.000 0.483 2163 V N 4.314 124.302 119.914 0.123 0.000 2.427 2163 V HA 0.598 4.718 4.120 0.000 0.000 0.286 2163 V C 1.209 177.386 176.094 0.137 0.000 1.034 2163 V CA -0.405 61.989 62.300 0.157 0.000 0.893 2163 V CB 1.238 33.157 31.823 0.160 0.000 0.982 2163 V HN 1.038 nan 8.190 nan 0.000 0.452 2164 T N 1.269 115.899 114.554 0.128 0.000 2.698 2164 T HA 0.382 4.732 4.350 0.000 0.000 0.295 2164 T C -0.005 174.742 174.700 0.079 0.000 1.007 2164 T CA -0.376 61.767 62.100 0.070 0.000 0.980 2164 T CB 1.082 69.961 68.868 0.018 0.000 1.036 2164 T HN 0.624 nan 8.240 nan 0.000 0.526 2165 E N -0.223 119.975 120.200 -0.003 0.000 2.314 2165 E HA 0.190 4.540 4.350 0.000 0.000 0.262 2165 E C -0.168 176.271 176.600 -0.268 0.000 1.093 2165 E CA -0.489 55.885 56.400 -0.044 0.000 0.908 2165 E CB 0.752 30.434 29.700 -0.030 0.000 1.091 2165 E HN 0.675 nan 8.360 nan 0.000 0.425 2166 Q N 1.813 121.342 119.800 -0.453 0.000 2.242 2166 Q HA -0.072 4.268 4.340 0.000 0.000 0.284 2166 Q C -0.834 174.921 176.000 -0.408 0.000 1.130 2166 Q CA 0.204 55.548 55.803 -0.765 0.000 0.940 2166 Q CB 0.157 28.542 28.738 -0.588 0.000 1.146 2166 Q HN 0.474 nan 8.270 nan 0.000 0.388 2167 D N 1.667 121.838 120.400 -0.383 0.000 2.586 2167 D HA -0.103 4.537 4.640 0.000 0.000 0.234 2167 D C 0.859 177.047 176.300 -0.187 0.000 1.132 2167 D CA 0.779 54.645 54.000 -0.224 0.000 0.860 2167 D CB 0.814 41.504 40.800 -0.184 0.000 1.159 2167 D HN 0.609 nan 8.370 nan 0.000 0.490 2168 S N 3.237 118.857 115.700 -0.134 0.000 2.419 2168 S HA -0.183 4.287 4.470 0.000 0.000 0.233 2168 S C 1.440 175.981 174.600 -0.098 0.000 1.016 2168 S CA 0.758 58.893 58.200 -0.108 0.000 0.974 2168 S CB -0.024 63.133 63.200 -0.073 0.000 0.786 2168 S HN 0.523 nan 8.310 nan 0.000 0.492 2169 K N 1.167 121.512 120.400 -0.091 0.000 2.166 2169 K HA 0.041 4.361 4.320 0.000 0.000 0.201 2169 K C 0.478 177.026 176.600 -0.087 0.000 1.052 2169 K CA 1.289 57.531 56.287 -0.075 0.000 0.969 2169 K CB -0.004 32.462 32.500 -0.055 0.000 0.761 2169 K HN 0.613 nan 8.250 nan 0.000 0.459 2170 D N -1.648 118.688 120.400 -0.106 0.000 2.582 2170 D HA 0.106 4.746 4.640 0.000 0.000 0.246 2170 D C -0.367 175.835 176.300 -0.163 0.000 1.334 2170 D CA -0.287 53.646 54.000 -0.112 0.000 0.805 2170 D CB 0.780 41.536 40.800 -0.074 0.000 1.087 2170 D HN -0.173 nan 8.370 nan 0.000 0.499 2171 S N -0.696 114.882 115.700 -0.204 0.000 3.445 2171 S HA -0.211 4.259 4.470 0.000 0.000 0.319 2171 S C 0.651 175.100 174.600 -0.251 0.000 1.209 2171 S CA 1.259 59.298 58.200 -0.269 0.000 0.934 2171 S CB -2.570 60.440 63.200 -0.316 0.000 0.999 2171 S HN 0.805 nan 8.310 nan 0.000 0.582 2172 T N -1.371 113.056 114.554 -0.213 0.000 2.936 2172 T HA 0.764 5.114 4.350 0.000 0.000 0.282 2172 T C -0.186 174.303 174.700 -0.352 0.000 1.003 2172 T CA -0.703 61.325 62.100 -0.120 0.000 1.005 2172 T CB 1.126 69.967 68.868 -0.045 0.000 1.097 2172 T HN 0.205 nan 8.240 nan 0.000 0.532 2173 Y N -0.822 119.234 120.300 -0.407 0.000 2.621 2173 Y HA 0.680 5.230 4.550 0.000 0.000 0.334 2173 Y C 0.517 176.023 175.900 -0.657 0.000 1.074 2173 Y CA -0.984 56.785 58.100 -0.550 0.000 1.149 2173 Y CB 2.481 40.492 38.460 -0.749 0.000 1.302 2173 Y HN 0.731 nan 8.280 nan 0.000 0.501 2174 S N 1.208 116.831 115.700 -0.128 0.000 2.541 2174 S HA 0.648 5.118 4.470 0.000 0.000 0.271 2174 S C -1.761 173.017 174.600 0.296 0.000 1.133 2174 S CA -0.737 57.560 58.200 0.162 0.000 0.876 2174 S CB 1.826 65.097 63.200 0.119 0.000 1.105 2174 S HN 0.537 nan 8.310 nan 0.000 0.470 2175 L N 2.162 123.645 121.223 0.434 0.000 2.371 2175 L HA 0.830 5.170 4.340 0.000 0.000 0.262 2175 L C -1.075 175.927 176.870 0.220 0.000 1.006 2175 L CA -0.389 54.638 54.840 0.311 0.000 0.818 2175 L CB 2.120 44.389 42.059 0.350 0.000 1.354 2175 L HN 0.821 nan 8.230 nan 0.000 0.415 2176 S N 1.234 117.040 115.700 0.176 0.000 2.672 2176 S HA 0.559 5.029 4.470 0.000 0.000 0.291 2176 S C -0.976 173.737 174.600 0.188 0.000 1.145 2176 S CA -0.548 57.754 58.200 0.169 0.000 1.013 2176 S CB 1.751 65.022 63.200 0.118 0.000 1.017 2176 S HN 0.534 nan 8.310 nan 0.000 0.487 2177 S N 2.173 118.030 115.700 0.262 0.000 2.472 2177 S HA 0.757 5.227 4.470 0.000 0.000 0.303 2177 S C -0.764 174.116 174.600 0.466 0.000 1.099 2177 S CA -0.311 58.109 58.200 0.368 0.000 1.077 2177 S CB 1.219 64.683 63.200 0.441 0.000 1.031 2177 S HN 0.813 nan 8.310 nan 0.000 0.487 2178 T N 4.736 119.455 114.554 0.275 0.000 2.840 2178 T HA 0.397 4.747 4.350 0.000 0.000 0.287 2178 T C -1.051 173.530 174.700 -0.198 0.000 0.991 2178 T CA -0.389 61.747 62.100 0.060 0.000 0.964 2178 T CB 0.990 69.868 68.868 0.017 0.000 0.954 2178 T HN 0.520 nan 8.240 nan 0.000 0.438 2179 L N 4.436 125.289 121.223 -0.616 0.000 2.255 2179 L HA 0.564 4.904 4.340 0.000 0.000 0.289 2179 L C -0.233 176.395 176.870 -0.402 0.000 1.046 2179 L CA 0.280 54.658 54.840 -0.770 0.000 0.816 2179 L CB 0.692 41.868 42.059 -1.471 0.000 1.197 2179 L HN 0.530 nan 8.230 nan 0.000 0.427 2180 T N 6.873 121.284 114.554 -0.238 0.000 2.758 2180 T HA 0.645 4.995 4.350 0.000 0.000 0.285 2180 T C -0.281 174.362 174.700 -0.095 0.000 0.981 2180 T CA -0.280 61.729 62.100 -0.153 0.000 0.965 2180 T CB 0.590 69.395 68.868 -0.104 0.000 0.927 2180 T HN 0.459 nan 8.240 nan 0.000 0.448 2181 L N 1.974 123.154 121.223 -0.071 0.000 2.327 2181 L HA 0.635 4.975 4.340 0.000 0.000 0.258 2181 L C 0.512 177.386 176.870 0.008 0.000 1.024 2181 L CA -1.285 53.561 54.840 0.011 0.000 0.825 2181 L CB 2.182 44.307 42.059 0.112 0.000 1.386 2181 L HN 0.631 nan 8.230 nan 0.000 0.417 2182 S N -0.563 115.162 115.700 0.041 0.000 2.580 2182 S HA 0.150 4.620 4.470 0.000 0.000 0.274 2182 S C 0.819 175.459 174.600 0.067 0.000 1.329 2182 S CA -0.588 57.630 58.200 0.031 0.000 1.036 2182 S CB 1.569 64.789 63.200 0.033 0.000 0.919 2182 S HN 0.771 nan 8.310 nan 0.000 0.515 2183 K N 1.683 122.109 120.400 0.044 0.000 2.077 2183 K HA -0.267 4.053 4.320 0.000 0.000 0.213 2183 K C 2.139 178.819 176.600 0.134 0.000 1.051 2183 K CA 1.752 58.090 56.287 0.084 0.000 0.929 2183 K CB -0.952 31.575 32.500 0.046 0.000 0.715 2183 K HN 0.817 nan 8.250 nan 0.000 0.451 2184 A N 1.562 124.431 122.820 0.081 0.000 1.865 2184 A HA -0.228 4.092 4.320 0.000 0.000 0.217 2184 A C 1.924 179.545 177.584 0.062 0.000 1.191 2184 A CA 2.068 54.140 52.037 0.059 0.000 0.623 2184 A CB -0.723 18.297 19.000 0.033 0.000 0.826 2184 A HN 0.461 nan 8.150 nan 0.000 0.444 2185 D N -1.990 118.465 120.400 0.091 0.000 2.144 2185 D HA -0.156 4.484 4.640 0.000 0.000 0.199 2185 D C 1.697 178.116 176.300 0.199 0.000 0.984 2185 D CA 1.536 55.605 54.000 0.114 0.000 0.834 2185 D CB -0.233 40.663 40.800 0.162 0.000 0.955 2185 D HN 0.562 nan 8.370 nan 0.000 0.465 2186 Y N 2.132 122.505 120.300 0.122 0.000 2.114 2186 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 2186 Y C 2.075 178.091 175.900 0.193 0.000 1.143 2186 Y CA 1.647 59.861 58.100 0.191 0.000 1.135 2186 Y CB -0.292 38.198 38.460 0.050 0.000 0.980 2186 Y HN -0.056 nan 8.280 nan 0.000 0.499 2187 E N 0.240 120.489 120.200 0.083 0.000 2.331 2187 E HA -0.188 4.162 4.350 0.000 0.000 0.199 2187 E C 1.022 177.554 176.600 -0.114 0.000 1.008 2187 E CA 1.197 57.578 56.400 -0.032 0.000 0.843 2187 E CB -0.189 29.539 29.700 0.047 0.000 0.761 2187 E HN 0.615 nan 8.360 nan 0.000 0.507 2188 K N 0.439 120.718 120.400 -0.203 0.000 2.577 2188 K HA 0.138 4.458 4.320 0.000 0.000 0.210 2188 K C -0.218 175.999 176.600 -0.638 0.000 1.048 2188 K CA 0.061 56.127 56.287 -0.367 0.000 1.188 2188 K CB 0.274 32.547 32.500 -0.379 0.000 0.910 2188 K HN 0.000 nan 8.250 nan 0.000 0.483 2189 H N 0.377 119.389 119.070 -0.095 0.000 2.974 2189 H HA 0.188 4.744 4.556 0.000 0.000 0.366 2189 H C -0.292 174.876 175.328 -0.266 0.000 1.155 2189 H CA -0.866 55.057 56.048 -0.208 0.000 1.186 2189 H CB 2.434 32.024 29.762 -0.287 0.000 1.799 2189 H HN -0.021 nan 8.280 nan 0.000 0.541 2190 K N 1.569 121.866 120.400 -0.171 0.000 2.157 2190 K HA 0.196 4.516 4.320 0.000 0.000 0.207 2190 K C -0.063 176.360 176.600 -0.295 0.000 1.030 2190 K CA 0.336 56.526 56.287 -0.161 0.000 0.965 2190 K CB 0.543 32.987 32.500 -0.093 0.000 0.877 2190 K HN 0.195 nan 8.250 nan 0.000 0.460 2191 V N 2.876 122.570 119.914 -0.367 0.000 2.455 2191 V HA 0.099 4.219 4.120 0.000 0.000 0.273 2191 V C -0.954 174.759 176.094 -0.636 0.000 1.045 2191 V CA -0.112 61.957 62.300 -0.386 0.000 0.976 2191 V CB 0.162 31.844 31.823 -0.234 0.000 0.993 2191 V HN 0.179 nan 8.190 nan 0.000 0.475 2192 Y N 3.424 123.460 120.300 -0.440 0.000 2.402 2192 Y HA 0.660 5.210 4.550 -0.000 0.000 0.332 2192 Y C 0.431 176.271 175.900 -0.101 0.000 0.960 2192 Y CA -0.377 57.553 58.100 -0.284 0.000 1.228 2192 Y CB 1.621 39.787 38.460 -0.489 0.000 1.120 2192 Y HN 0.699 nan 8.280 nan 0.000 0.491 2193 A N 2.254 125.146 122.820 0.120 0.000 2.330 2193 A HA 0.607 4.927 4.320 0.000 0.000 0.327 2193 A C -1.059 176.536 177.584 0.019 0.000 1.155 2193 A CA -0.641 51.435 52.037 0.064 0.000 0.803 2193 A CB 0.816 19.802 19.000 -0.023 0.000 1.208 2193 A HN 0.840 nan 8.150 nan 0.000 0.477 2194 c N 2.927 121.415 118.600 -0.186 0.000 2.301 2194 c HA 0.567 5.137 4.570 0.000 0.000 0.313 2194 c C -0.034 173.850 174.090 -0.344 0.000 1.121 2194 c CA -0.443 55.546 56.329 -0.567 0.000 1.507 2194 c CB -1.064 41.024 42.510 -0.704 0.000 1.975 2194 c HN 0.903 nan 8.230 nan 0.000 0.425 2195 E N 4.240 124.264 120.200 -0.294 0.000 2.130 2195 E HA 0.484 4.834 4.350 0.000 0.000 0.284 2195 E C -1.005 175.473 176.600 -0.205 0.000 1.018 2195 E CA -0.209 56.075 56.400 -0.194 0.000 0.817 2195 E CB 1.069 30.692 29.700 -0.129 0.000 1.078 2195 E HN 0.630 nan 8.360 nan 0.000 0.396 2196 V N 4.691 124.497 119.914 -0.180 0.000 2.370 2196 V HA 0.296 4.416 4.120 0.000 0.000 0.283 2196 V C -0.005 176.018 176.094 -0.118 0.000 1.023 2196 V CA -0.549 61.647 62.300 -0.174 0.000 0.857 2196 V CB 1.633 33.336 31.823 -0.200 0.000 0.985 2196 V HN 0.820 nan 8.190 nan 0.000 0.443 2197 T N 1.562 116.058 114.554 -0.096 0.000 2.792 2197 T HA 0.714 5.064 4.350 0.000 0.000 0.280 2197 T C -0.851 173.843 174.700 -0.010 0.000 0.990 2197 T CA -0.659 61.409 62.100 -0.054 0.000 0.960 2197 T CB 1.411 70.248 68.868 -0.053 0.000 0.939 2197 T HN 0.765 nan 8.240 nan 0.000 0.439 2198 H N 1.087 120.087 119.070 -0.117 0.000 2.930 2198 H HA 0.369 4.925 4.556 0.000 0.000 0.371 2198 H C 0.691 175.982 175.328 -0.061 0.000 1.169 2198 H CA -0.737 55.243 56.048 -0.113 0.000 1.157 2198 H CB 2.370 32.038 29.762 -0.157 0.000 1.789 2198 H HN 0.666 nan 8.280 nan 0.000 0.547 2199 Q N 2.263 121.637 119.800 -0.709 0.000 2.576 2199 Q HA -0.035 4.305 4.340 0.000 0.000 0.218 2199 Q C 0.440 176.203 176.000 -0.394 0.000 0.983 2199 Q CA 1.379 56.893 55.803 -0.483 0.000 0.920 2199 Q CB -0.096 28.402 28.738 -0.400 0.000 0.973 2199 Q HN 0.840 nan 8.270 nan 0.000 0.528 2200 G N -0.265 108.276 108.800 -0.433 0.000 3.575 2200 G HA2 0.305 4.265 3.960 0.000 0.000 0.273 2200 G HA3 0.305 4.265 3.960 0.000 0.000 0.273 2200 G C -0.264 174.651 174.900 0.025 0.000 1.053 2200 G CA -0.321 44.739 45.100 -0.067 0.000 0.803 2200 G HN 0.100 nan 8.290 nan 0.000 0.528 2201 L N 0.831 122.047 121.223 -0.012 0.000 2.343 2201 L HA 0.291 4.631 4.340 0.000 0.000 0.278 2201 L C 1.272 178.128 176.870 -0.024 0.000 0.996 2201 L CA -0.633 54.208 54.840 0.003 0.000 0.831 2201 L CB 2.014 44.080 42.059 0.012 0.000 1.232 2201 L HN -0.012 nan 8.230 nan 0.000 0.413 2202 S N 0.629 116.317 115.700 -0.019 0.000 2.387 2202 S HA -0.092 4.378 4.470 0.000 0.000 0.230 2202 S C 0.716 175.300 174.600 -0.027 0.000 1.035 2202 S CA 1.125 59.311 58.200 -0.023 0.000 1.014 2202 S CB 0.011 63.201 63.200 -0.017 0.000 0.836 2202 S HN 0.650 nan 8.310 nan 0.000 0.466 2203 S N 0.297 115.980 115.700 -0.027 0.000 2.569 2203 S HA 0.475 4.946 4.470 0.000 0.000 0.280 2203 S C -2.945 171.633 174.600 -0.037 0.000 1.111 2203 S CA -1.323 56.858 58.200 -0.031 0.000 0.887 2203 S CB 1.603 64.785 63.200 -0.029 0.000 1.095 2203 S HN -0.084 nan 8.310 nan 0.000 0.476 2204 P HA 0.051 nan 4.420 nan 0.000 0.258 2204 P C -0.518 176.745 177.300 -0.062 0.000 1.187 2204 P CA -0.158 62.909 63.100 -0.055 0.000 0.767 2204 P CB -0.099 31.567 31.700 -0.056 0.000 0.770 2205 V N 2.042 121.913 119.914 -0.072 0.000 2.583 2205 V HA 0.496 4.616 4.120 0.000 0.000 0.287 2205 V C -0.045 175.990 176.094 -0.099 0.000 1.051 2205 V CA 0.073 62.325 62.300 -0.081 0.000 1.010 2205 V CB 1.051 32.821 31.823 -0.088 0.000 0.988 2205 V HN 0.393 nan 8.190 nan 0.000 0.478 2206 T N 5.601 120.102 114.554 -0.089 0.000 2.792 2206 T HA 0.526 4.876 4.350 0.000 0.000 0.280 2206 T C -0.465 174.187 174.700 -0.081 0.000 0.990 2206 T CA -0.690 61.353 62.100 -0.095 0.000 0.960 2206 T CB 1.358 70.180 68.868 -0.076 0.000 0.939 2206 T HN 0.728 nan 8.240 nan 0.000 0.439 2207 K N 2.720 123.068 120.400 -0.086 0.000 2.274 2207 K HA 0.733 5.053 4.320 0.000 0.000 0.262 2207 K C -0.268 176.349 176.600 0.027 0.000 0.961 2207 K CA -0.564 55.697 56.287 -0.042 0.000 0.833 2207 K CB 1.868 34.331 32.500 -0.063 0.000 1.102 2207 K HN 0.860 nan 8.250 nan 0.000 0.436 2208 S N 1.362 117.111 115.700 0.081 0.000 2.671 2208 S HA 0.842 5.312 4.470 0.000 0.000 0.277 2208 S C -0.894 173.853 174.600 0.246 0.000 1.165 2208 S CA -0.954 57.326 58.200 0.132 0.000 0.822 2208 S CB 1.372 64.581 63.200 0.016 0.000 1.150 2208 S HN 0.487 nan 8.310 nan 0.000 0.479 2209 F N -1.257 118.781 119.950 0.147 0.000 2.693 2209 F HA 0.653 5.180 4.527 -0.000 0.000 0.309 2209 F C -1.585 174.316 175.800 0.167 0.000 1.129 2209 F CA -1.019 57.065 58.000 0.139 0.000 0.948 2209 F CB 1.047 40.139 39.000 0.154 0.000 1.315 2209 F HN 0.561 nan 8.300 nan 0.000 0.447 2210 N N 2.105 120.922 118.700 0.196 0.000 2.421 2210 N HA 0.243 4.983 4.740 0.000 0.000 0.285 2210 N C -0.901 174.784 175.510 0.291 0.000 1.027 2210 N CA -0.754 52.349 53.050 0.089 0.000 0.918 2210 N CB 2.160 40.688 38.487 0.069 0.000 1.152 2210 N HN 0.706 nan 8.380 nan 0.000 0.485 2211 R N 1.191 121.827 120.500 0.227 0.000 2.488 2211 R HA 0.000 4.340 4.340 0.000 0.000 0.317 2211 R C 0.838 177.271 176.300 0.222 0.000 0.941 2211 R CA 1.257 57.550 56.100 0.320 0.000 1.076 2211 R CB -0.382 29.974 30.300 0.093 0.000 0.917 2211 R HN 0.908 nan 8.270 nan 0.000 0.407 2212 G N 3.371 112.323 108.800 0.253 0.000 2.157 2212 G HA2 -0.302 3.658 3.960 0.000 0.000 0.239 2212 G HA3 -0.302 3.658 3.960 0.000 0.000 0.239 2212 G C 0.433 175.412 174.900 0.132 0.000 0.982 2212 G CA 0.403 45.598 45.100 0.159 0.000 0.650 2212 G HN 0.802 nan 8.290 nan 0.000 0.527 2213 E N -0.349 119.950 120.200 0.165 0.000 2.447 2213 E HA 0.254 4.604 4.350 0.000 0.000 0.195 2213 E C 1.484 178.144 176.600 0.099 0.000 1.028 2213 E CA 0.539 57.013 56.400 0.122 0.000 0.876 2213 E CB -0.129 29.651 29.700 0.133 0.000 0.885 2213 E HN 0.732 nan 8.360 nan 0.000 0.500 2214 C N 0.000 119.360 119.300 0.100 0.000 2.653 2214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 2214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 2214 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2214 C HN 0.000 nan 8.230 nan 0.000 0.568