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 3ajx_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MKLQVAIDLL STEAALELAG KVAEYVDIIE LGTPLIKAEG LSVITAVKKA DATA SEQUENCE HPDKIVFADM KTMDAGELEA DIAFKAGADL VTVLGSADDS TIAGAVKAAQ DATA SEQUENCE AHNKGVVVDL IGIEDKATRA QEVRALGAKF VEMHAGLDEQ AKPGFDLNGL DATA SEQUENCE LAAGEKARVP FSVAGGVKVA TIPAVQKAGA EVAVAGGAIY GAADPAAAAK DATA SEQUENCE ELRAAIA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.243 176.300 -0.096 0.000 1.140 2001 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 2001 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2002 K N 2.169 122.499 120.400 -0.116 0.000 2.090 2002 K HA 0.710 5.063 4.320 0.055 0.000 0.249 2002 K C -1.285 175.265 176.600 -0.082 0.000 0.995 2002 K CA -0.876 55.358 56.287 -0.089 0.000 0.914 2002 K CB 1.547 33.988 32.500 -0.098 0.000 1.057 2002 K HN 0.544 nan 8.250 nan 0.000 0.462 2003 L N 1.519 122.709 121.223 -0.055 0.000 2.333 2003 L HA 0.252 4.625 4.340 0.055 0.000 0.280 2003 L C -1.014 175.824 176.870 -0.053 0.000 1.004 2003 L CA 0.002 54.812 54.840 -0.050 0.000 0.820 2003 L CB 1.588 43.634 42.059 -0.022 0.000 1.247 2003 L HN 0.601 nan 8.230 nan 0.000 0.416 2004 Q N 3.866 123.620 119.800 -0.077 0.000 2.333 2004 Q HA 0.577 4.950 4.340 0.055 0.000 0.267 2004 Q C -1.855 174.087 176.000 -0.096 0.000 1.012 2004 Q CA -0.711 55.031 55.803 -0.103 0.000 0.824 2004 Q CB 2.347 30.978 28.738 -0.178 0.000 1.290 2004 Q HN 0.621 nan 8.270 nan 0.000 0.449 2005 V N 3.317 123.187 119.914 -0.073 0.000 2.394 2005 V HA 0.752 4.905 4.120 0.055 0.000 0.282 2005 V C -0.739 175.329 176.094 -0.044 0.000 1.031 2005 V CA -0.241 62.037 62.300 -0.036 0.000 0.881 2005 V CB 1.104 32.927 31.823 -0.001 0.000 0.982 2005 V HN 0.877 nan 8.190 nan 0.000 0.451 2006 A N 8.142 130.959 122.820 -0.004 0.000 2.366 2006 A HA 0.591 4.944 4.320 0.055 0.000 0.322 2006 A C -0.055 177.595 177.584 0.111 0.000 1.397 2006 A CA -0.444 51.600 52.037 0.012 0.000 0.984 2006 A CB -0.278 18.730 19.000 0.012 0.000 1.149 2006 A HN 0.846 nan 8.150 nan 0.000 0.540 2007 I N 2.712 123.295 120.570 0.022 0.000 2.329 2007 I HA 0.108 4.311 4.170 0.055 0.000 0.295 2007 I C -0.127 175.887 176.117 -0.171 0.000 1.109 2007 I CA 0.020 61.284 61.300 -0.060 0.000 1.297 2007 I CB 0.663 38.638 38.000 -0.042 0.000 1.433 2007 I HN 0.575 nan 8.210 nan 0.000 0.509 2008 D N 6.181 126.318 120.400 -0.439 0.000 2.440 2008 D HA 0.228 4.901 4.640 0.055 0.000 0.216 2008 D C 0.706 176.731 176.300 -0.458 0.000 1.150 2008 D CA -0.012 53.768 54.000 -0.367 0.000 0.832 2008 D CB 0.636 41.293 40.800 -0.237 0.000 0.992 2008 D HN 0.382 nan 8.370 nan 0.000 0.502 2009 L N 0.635 121.546 121.223 -0.520 0.000 2.482 2009 L HA 0.067 4.440 4.340 0.055 0.000 0.273 2009 L C 1.643 178.410 176.870 -0.171 0.000 1.228 2009 L CA -0.045 54.601 54.840 -0.324 0.000 0.827 2009 L CB 0.852 42.775 42.059 -0.226 0.000 1.099 2009 L HN -0.142 nan 8.230 nan 0.000 0.494 2010 L N 0.828 121.986 121.223 -0.109 0.000 2.607 2010 L HA 0.109 4.482 4.340 0.055 0.000 0.228 2010 L C 0.540 177.383 176.870 -0.044 0.000 1.123 2010 L CA 0.044 54.844 54.840 -0.067 0.000 0.890 2010 L CB -0.163 41.867 42.059 -0.049 0.000 1.103 2010 L HN 0.717 nan 8.230 nan 0.000 0.468 2011 S N -3.344 112.330 115.700 -0.042 0.000 2.570 2011 S HA 0.337 4.840 4.470 0.055 0.000 0.286 2011 S C 0.622 175.210 174.600 -0.020 0.000 1.099 2011 S CA -0.555 57.630 58.200 -0.025 0.000 0.913 2011 S CB 1.879 65.069 63.200 -0.017 0.000 1.085 2011 S HN -0.041 nan 8.310 nan 0.000 0.480 2012 T N 1.978 116.526 114.554 -0.010 0.000 2.788 2012 T HA -0.072 4.311 4.350 0.055 0.000 0.268 2012 T C 1.335 176.038 174.700 0.005 0.000 1.044 2012 T CA 2.071 64.170 62.100 -0.001 0.000 1.139 2012 T CB -0.465 68.404 68.868 0.003 0.000 0.867 2012 T HN 0.751 nan 8.240 nan 0.000 0.454 2013 E N 1.659 121.860 120.200 0.003 0.000 2.038 2013 E HA -0.027 4.356 4.350 0.055 0.000 0.195 2013 E C 2.415 179.021 176.600 0.009 0.000 1.000 2013 E CA 1.317 57.722 56.400 0.008 0.000 0.803 2013 E CB -0.660 29.043 29.700 0.005 0.000 0.750 2013 E HN 0.493 nan 8.360 nan 0.000 0.448 2014 A N 0.858 123.678 122.820 0.000 0.000 1.933 2014 A HA -0.056 4.297 4.320 0.055 0.000 0.218 2014 A C 2.351 179.934 177.584 -0.001 0.000 1.175 2014 A CA 1.884 53.920 52.037 -0.001 0.000 0.628 2014 A CB -0.821 18.170 19.000 -0.015 0.000 0.814 2014 A HN 0.276 nan 8.150 nan 0.000 0.444 2015 A N -0.257 122.558 122.820 -0.009 0.000 1.902 2015 A HA -0.020 4.334 4.320 0.055 0.000 0.217 2015 A C 2.164 179.763 177.584 0.024 0.000 1.181 2015 A CA 1.463 53.497 52.037 -0.006 0.000 0.623 2015 A CB -0.571 18.422 19.000 -0.011 0.000 0.818 2015 A HN 0.463 nan 8.150 nan 0.000 0.443 2016 L N -0.899 120.347 121.223 0.039 0.000 2.056 2016 L HA -0.179 4.194 4.340 0.055 0.000 0.207 2016 L C 2.667 179.585 176.870 0.079 0.000 1.078 2016 L CA 1.719 56.603 54.840 0.075 0.000 0.749 2016 L CB -0.438 41.657 42.059 0.061 0.000 0.901 2016 L HN 0.590 nan 8.230 nan 0.000 0.433 2017 E N 0.429 120.660 120.200 0.051 0.000 2.051 2017 E HA -0.276 4.107 4.350 0.055 0.000 0.192 2017 E C 2.223 178.854 176.600 0.052 0.000 0.991 2017 E CA 1.274 57.703 56.400 0.049 0.000 0.799 2017 E CB -0.007 29.714 29.700 0.035 0.000 0.748 2017 E HN 0.282 nan 8.360 nan 0.000 0.449 2018 L N 0.915 122.163 121.223 0.042 0.000 2.017 2018 L HA -0.085 4.288 4.340 0.055 0.000 0.208 2018 L C 2.301 179.187 176.870 0.027 0.000 1.073 2018 L CA 2.230 57.096 54.840 0.042 0.000 0.745 2018 L CB -0.779 41.305 42.059 0.041 0.000 0.894 2018 L HN 0.161 nan 8.230 nan 0.000 0.432 2019 A N -0.407 122.418 122.820 0.008 0.000 1.908 2019 A HA -0.136 4.217 4.320 0.055 0.000 0.218 2019 A C 2.342 179.876 177.584 -0.084 0.000 1.181 2019 A CA 1.714 53.697 52.037 -0.091 0.000 0.627 2019 A CB -1.672 17.267 19.000 -0.101 0.000 0.818 2019 A HN 0.554 nan 8.150 nan 0.000 0.445 2020 G N -0.591 108.268 108.800 0.098 0.000 2.432 2020 G HA2 -0.205 3.789 3.960 0.055 0.000 0.219 2020 G HA3 -0.205 3.789 3.960 0.055 0.000 0.219 2020 G C 1.642 176.590 174.900 0.081 0.000 1.135 2020 G CA 1.058 46.253 45.100 0.159 0.000 0.767 2020 G HN 0.603 nan 8.290 nan 0.000 0.550 2021 K N -0.195 120.242 120.400 0.062 0.000 2.228 2021 K HA 0.090 4.443 4.320 0.055 0.000 0.202 2021 K C 2.216 178.879 176.600 0.105 0.000 1.051 2021 K CA 1.137 57.469 56.287 0.075 0.000 0.960 2021 K CB 0.251 32.796 32.500 0.075 0.000 0.743 2021 K HN 0.403 nan 8.250 nan 0.000 0.458 2022 V N -3.929 116.030 119.914 0.075 0.000 3.556 2022 V HA 0.337 4.490 4.120 0.055 0.000 0.287 2022 V C 1.867 177.982 176.094 0.036 0.000 1.422 2022 V CA 0.477 62.860 62.300 0.139 0.000 1.038 2022 V CB 0.384 32.275 31.823 0.114 0.000 0.850 2022 V HN 0.054 nan 8.190 nan 0.000 0.437 2023 A N 2.586 125.355 122.820 -0.085 0.000 1.927 2023 A HA -0.292 4.062 4.320 0.055 0.000 0.220 2023 A C 2.140 179.650 177.584 -0.124 0.000 1.185 2023 A CA 2.543 54.489 52.037 -0.152 0.000 0.639 2023 A CB -0.694 18.164 19.000 -0.237 0.000 0.820 2023 A HN 0.888 nan 8.150 nan 0.000 0.451 2024 E N -1.606 118.462 120.200 -0.220 0.000 2.265 2024 E HA -0.217 4.166 4.350 0.055 0.000 0.196 2024 E C 1.329 177.693 176.600 -0.394 0.000 0.996 2024 E CA 1.485 57.670 56.400 -0.359 0.000 0.832 2024 E CB -0.466 28.905 29.700 -0.548 0.000 0.756 2024 E HN 0.852 nan 8.360 nan 0.000 0.491 2025 Y N 1.046 121.334 120.300 -0.019 0.000 2.462 2025 Y HA 0.176 4.758 4.550 0.054 0.000 0.261 2025 Y C 1.081 176.962 175.900 -0.030 0.000 1.146 2025 Y CA -0.418 57.669 58.100 -0.022 0.000 1.283 2025 Y CB 0.984 39.431 38.460 -0.022 0.000 1.090 2025 Y HN -0.013 nan 8.280 nan 0.000 0.526 2026 V N -3.459 116.498 119.914 0.071 0.000 2.919 2026 V HA 0.426 4.579 4.120 0.055 0.000 0.316 2026 V C -0.006 176.087 176.094 -0.001 0.000 1.077 2026 V CA -0.758 61.558 62.300 0.027 0.000 0.977 2026 V CB 2.251 34.078 31.823 0.007 0.000 1.039 2026 V HN -0.002 nan 8.190 nan 0.000 0.441 2027 D N 1.468 121.864 120.400 -0.006 0.000 2.324 2027 D HA 0.308 4.981 4.640 0.055 0.000 0.212 2027 D C 0.343 176.649 176.300 0.010 0.000 0.984 2027 D CA 1.126 55.124 54.000 -0.003 0.000 0.885 2027 D CB 1.036 41.829 40.800 -0.012 0.000 0.996 2027 D HN 0.541 nan 8.370 nan 0.000 0.505 2028 I N 1.474 122.045 120.570 0.001 0.000 2.498 2028 I HA 0.311 4.514 4.170 0.055 0.000 0.290 2028 I C -0.620 175.493 176.117 -0.007 0.000 1.032 2028 I CA -0.643 60.671 61.300 0.024 0.000 1.073 2028 I CB 2.875 40.894 38.000 0.032 0.000 1.251 2028 I HN -0.331 nan 8.210 nan 0.000 0.426 2029 I N 5.479 126.062 120.570 0.022 0.000 2.355 2029 I HA 0.282 4.485 4.170 0.055 0.000 0.288 2029 I C 0.007 176.155 176.117 0.051 0.000 0.999 2029 I CA -0.361 60.939 61.300 -0.001 0.000 1.163 2029 I CB 1.419 39.404 38.000 -0.026 0.000 1.316 2029 I HN 0.622 nan 8.210 nan 0.000 0.454 2030 E N 7.266 127.465 120.200 -0.000 0.000 2.191 2030 E HA 0.346 4.729 4.350 0.055 0.000 0.278 2030 E C -1.375 175.270 176.600 0.074 0.000 0.972 2030 E CA -0.772 55.661 56.400 0.056 0.000 0.804 2030 E CB 1.312 30.898 29.700 -0.190 0.000 1.110 2030 E HN 0.388 nan 8.360 nan 0.000 0.394 2031 L N 4.358 125.661 121.223 0.133 0.000 2.262 2031 L HA 0.361 4.734 4.340 0.055 0.000 0.288 2031 L C 0.927 177.848 176.870 0.084 0.000 1.035 2031 L CA -0.109 54.775 54.840 0.074 0.000 0.820 2031 L CB 0.310 42.407 42.059 0.064 0.000 1.204 2031 L HN 0.691 nan 8.230 nan 0.000 0.424 2032 G N 2.359 111.182 108.800 0.038 0.000 2.614 2032 G HA2 0.208 4.201 3.960 0.055 0.000 0.239 2032 G HA3 0.208 4.201 3.960 0.055 0.000 0.239 2032 G C 0.938 175.862 174.900 0.040 0.000 1.240 2032 G CA -0.161 44.966 45.100 0.045 0.000 0.842 2032 G HN 0.716 nan 8.290 nan 0.000 0.584 2033 T N 2.409 116.997 114.554 0.057 0.000 2.684 2033 T HA -0.106 4.277 4.350 0.055 0.000 0.267 2033 T C 0.055 174.762 174.700 0.012 0.000 1.036 2033 T CA 1.875 63.998 62.100 0.038 0.000 1.148 2033 T CB -0.645 68.254 68.868 0.051 0.000 0.863 2033 T HN 0.527 nan 8.240 nan 0.000 0.436 2034 P HA 0.011 nan 4.420 nan 0.000 0.219 2034 P C 1.733 179.020 177.300 -0.021 0.000 1.150 2034 P CA 0.732 63.826 63.100 -0.010 0.000 0.814 2034 P CB -0.122 31.569 31.700 -0.015 0.000 0.787 2035 L N -0.138 121.068 121.223 -0.028 0.000 2.056 2035 L HA -0.055 4.319 4.340 0.055 0.000 0.207 2035 L C 2.476 179.336 176.870 -0.018 0.000 1.078 2035 L CA 1.574 56.394 54.840 -0.033 0.000 0.749 2035 L CB -1.266 40.768 42.059 -0.043 0.000 0.901 2035 L HN -0.205 nan 8.230 nan 0.000 0.433 2036 I N -0.604 119.960 120.570 -0.010 0.000 2.315 2036 I HA -0.282 3.921 4.170 0.055 0.000 0.248 2036 I C 2.265 178.374 176.117 -0.014 0.000 1.117 2036 I CA 1.264 62.558 61.300 -0.010 0.000 1.404 2036 I CB -0.314 37.680 38.000 -0.010 0.000 1.071 2036 I HN 0.255 nan 8.210 nan 0.000 0.419 2037 K N 0.717 121.109 120.400 -0.013 0.000 2.217 2037 K HA -0.014 4.339 4.320 0.055 0.000 0.202 2037 K C 2.173 178.765 176.600 -0.014 0.000 1.051 2037 K CA 1.122 57.400 56.287 -0.014 0.000 0.952 2037 K CB -0.069 32.424 32.500 -0.011 0.000 0.736 2037 K HN 0.285 nan 8.250 nan 0.000 0.453 2038 A N 1.408 124.219 122.820 -0.015 0.000 1.874 2038 A HA -0.088 4.265 4.320 0.055 0.000 0.214 2038 A C 1.774 179.350 177.584 -0.014 0.000 1.189 2038 A CA 1.119 53.146 52.037 -0.015 0.000 0.615 2038 A CB 0.034 19.022 19.000 -0.020 0.000 0.830 2038 A HN 0.088 nan 8.150 nan 0.000 0.443 2039 E N -1.232 118.959 120.200 -0.014 0.000 2.389 2039 E HA 0.324 4.707 4.350 0.055 0.000 0.199 2039 E C 1.026 177.619 176.600 -0.010 0.000 0.978 2039 E CA 0.699 57.092 56.400 -0.011 0.000 0.912 2039 E CB 0.342 30.035 29.700 -0.010 0.000 0.907 2039 E HN 0.696 nan 8.360 nan 0.000 0.494 2040 G N 1.185 109.978 108.800 -0.012 0.000 2.757 2040 G HA2 -0.264 3.729 3.960 0.055 0.000 0.638 2040 G HA3 -0.264 3.729 3.960 0.055 0.000 0.638 2040 G C 0.574 175.466 174.900 -0.014 0.000 1.344 2040 G CA -0.213 44.879 45.100 -0.014 0.000 0.855 2040 G HN 0.135 nan 8.290 nan 0.000 0.537 2041 L N 1.010 122.223 121.223 -0.018 0.000 2.261 2041 L HA -0.129 4.244 4.340 0.055 0.000 0.216 2041 L C 3.250 180.115 176.870 -0.008 0.000 1.114 2041 L CA 2.219 57.048 54.840 -0.018 0.000 0.777 2041 L CB -0.707 41.337 42.059 -0.026 0.000 0.910 2041 L HN 0.910 nan 8.230 nan 0.000 0.440 2042 S N -0.713 114.984 115.700 -0.005 0.000 2.402 2042 S HA -0.209 4.294 4.470 0.055 0.000 0.233 2042 S C 1.942 176.546 174.600 0.006 0.000 1.030 2042 S CA 1.384 59.584 58.200 -0.000 0.000 1.003 2042 S CB -0.891 62.308 63.200 -0.001 0.000 0.813 2042 S HN 0.295 nan 8.310 nan 0.000 0.477 2043 V N 1.527 121.444 119.914 0.005 0.000 2.515 2043 V HA -0.018 4.135 4.120 0.055 0.000 0.250 2043 V C 2.095 178.203 176.094 0.023 0.000 1.058 2043 V CA 1.492 63.800 62.300 0.012 0.000 1.064 2043 V CB -0.523 31.304 31.823 0.007 0.000 0.675 2043 V HN 0.618 nan 8.190 nan 0.000 0.461 2044 I N -0.136 120.446 120.570 0.020 0.000 2.202 2044 I HA -0.203 4.000 4.170 0.055 0.000 0.242 2044 I C 2.493 178.631 176.117 0.036 0.000 1.091 2044 I CA 2.023 63.341 61.300 0.030 0.000 1.368 2044 I CB -0.777 37.233 38.000 0.017 0.000 1.058 2044 I HN 0.291 nan 8.210 nan 0.000 0.410 2045 T N 0.887 115.455 114.554 0.023 0.000 2.746 2045 T HA -0.157 4.226 4.350 0.055 0.000 0.267 2045 T C 2.077 176.792 174.700 0.025 0.000 1.039 2045 T CA 1.467 63.580 62.100 0.022 0.000 1.142 2045 T CB -0.361 68.515 68.868 0.012 0.000 0.866 2045 T HN 0.469 nan 8.240 nan 0.000 0.444 2046 A N 0.923 123.757 122.820 0.024 0.000 1.902 2046 A HA -0.039 4.314 4.320 0.055 0.000 0.217 2046 A C 2.590 180.201 177.584 0.045 0.000 1.181 2046 A CA 1.324 53.376 52.037 0.024 0.000 0.623 2046 A CB -0.968 18.046 19.000 0.022 0.000 0.818 2046 A HN 0.360 nan 8.150 nan 0.000 0.443 2047 V N 0.015 119.971 119.914 0.071 0.000 2.358 2047 V HA -0.191 3.962 4.120 0.055 0.000 0.246 2047 V C 2.550 178.732 176.094 0.146 0.000 1.047 2047 V CA 2.332 64.713 62.300 0.134 0.000 1.035 2047 V CB -0.535 31.357 31.823 0.115 0.000 0.658 2047 V HN 0.595 nan 8.190 nan 0.000 0.452 2048 K N 1.029 121.484 120.400 0.092 0.000 2.097 2048 K HA -0.169 4.184 4.320 0.055 0.000 0.205 2048 K C 2.129 178.756 176.600 0.045 0.000 1.050 2048 K CA 1.594 57.930 56.287 0.081 0.000 0.938 2048 K CB -0.362 32.175 32.500 0.061 0.000 0.718 2048 K HN 0.395 nan 8.250 nan 0.000 0.442 2049 K N -0.515 119.897 120.400 0.019 0.000 2.057 2049 K HA -0.071 4.282 4.320 0.055 0.000 0.207 2049 K C 1.746 178.305 176.600 -0.068 0.000 1.049 2049 K CA 1.365 57.643 56.287 -0.015 0.000 0.931 2049 K CB -0.199 32.293 32.500 -0.013 0.000 0.714 2049 K HN 0.187 nan 8.250 nan 0.000 0.440 2050 A N 0.115 122.869 122.820 -0.111 0.000 2.067 2050 A HA -0.043 4.310 4.320 0.055 0.000 0.217 2050 A C 0.321 177.507 177.584 -0.664 0.000 1.156 2050 A CA 0.678 52.512 52.037 -0.338 0.000 0.683 2050 A CB -0.057 18.746 19.000 -0.329 0.000 0.808 2050 A HN 0.391 nan 8.150 nan 0.000 0.455 2051 H N -1.017 118.059 119.070 0.009 0.000 2.511 2051 H HA 0.167 4.755 4.556 0.053 0.000 0.228 2051 H C -2.180 173.156 175.328 0.013 0.000 1.424 2051 H CA -1.144 54.909 56.048 0.009 0.000 1.321 2051 H CB 0.498 30.268 29.762 0.013 0.000 1.720 2051 H HN 0.354 nan 8.280 nan 0.000 0.512 2052 P HA -0.121 nan 4.420 nan 0.000 0.225 2052 P C 0.806 178.137 177.300 0.051 0.000 1.148 2052 P CA 1.048 64.175 63.100 0.044 0.000 0.779 2052 P CB 0.335 32.043 31.700 0.013 0.000 0.780 2053 D N -1.199 119.236 120.400 0.059 0.000 2.325 2053 D HA 0.036 4.710 4.640 0.055 0.000 0.225 2053 D C 0.271 176.605 176.300 0.058 0.000 1.096 2053 D CA 0.180 54.209 54.000 0.049 0.000 0.844 2053 D CB 0.036 40.859 40.800 0.037 0.000 0.925 2053 D HN 0.050 nan 8.370 nan 0.000 0.513 2054 K N 0.612 121.060 120.400 0.079 0.000 2.375 2054 K HA 0.429 4.782 4.320 0.055 0.000 0.249 2054 K C -0.004 176.642 176.600 0.077 0.000 0.942 2054 K CA -0.909 55.419 56.287 0.068 0.000 0.806 2054 K CB 2.592 35.130 32.500 0.064 0.000 1.227 2054 K HN 0.007 nan 8.250 nan 0.000 0.430 2055 I N 2.224 122.840 120.570 0.077 0.000 2.436 2055 I HA 0.026 4.229 4.170 0.055 0.000 0.289 2055 I C 0.034 176.233 176.117 0.135 0.000 1.083 2055 I CA -0.477 60.888 61.300 0.107 0.000 1.372 2055 I CB 0.571 38.646 38.000 0.125 0.000 1.408 2055 I HN -0.005 nan 8.210 nan 0.000 0.516 2056 V N 8.038 128.037 119.914 0.143 0.000 2.383 2056 V HA 0.184 4.338 4.120 0.055 0.000 0.275 2056 V C -0.287 175.942 176.094 0.224 0.000 1.036 2056 V CA -0.443 61.953 62.300 0.161 0.000 0.889 2056 V CB 1.149 33.046 31.823 0.122 0.000 0.985 2056 V HN 0.396 nan 8.190 nan 0.000 0.459 2057 F N 5.222 125.209 119.950 0.060 0.000 2.361 2057 F HA 0.710 5.267 4.527 0.050 0.000 0.364 2057 F C 0.431 176.247 175.800 0.027 0.000 1.117 2057 F CA -0.870 57.165 58.000 0.058 0.000 1.071 2057 F CB 0.891 39.930 39.000 0.065 0.000 1.188 2057 F HN 0.515 nan 8.300 nan 0.000 0.464 2058 A N 4.814 127.628 122.820 -0.009 0.000 2.294 2058 A HA 0.248 4.601 4.320 0.055 0.000 0.316 2058 A C -0.270 177.259 177.584 -0.092 0.000 1.359 2058 A CA -0.564 51.463 52.037 -0.016 0.000 0.956 2058 A CB -0.129 18.818 19.000 -0.088 0.000 1.155 2058 A HN 0.640 nan 8.150 nan 0.000 0.544 2059 D N 3.909 124.369 120.400 0.101 0.000 2.600 2059 D HA 0.109 4.782 4.640 0.055 0.000 0.226 2059 D C 1.121 177.432 176.300 0.018 0.000 1.119 2059 D CA -0.041 54.028 54.000 0.114 0.000 1.051 2059 D CB 0.116 41.068 40.800 0.253 0.000 1.106 2059 D HN 0.450 nan 8.370 nan 0.000 0.491 2060 M N 0.650 120.209 119.600 -0.069 0.000 2.254 2060 M HA -0.071 4.442 4.480 0.055 0.000 0.265 2060 M C 0.920 177.194 176.300 -0.043 0.000 1.066 2060 M CA 0.607 55.863 55.300 -0.072 0.000 1.123 2060 M CB -0.475 32.046 32.600 -0.132 0.000 1.388 2060 M HN 0.235 nan 8.290 nan 0.000 0.425 2061 K N 1.432 121.812 120.400 -0.033 0.000 3.148 2061 K HA -0.119 4.234 4.320 0.055 0.000 0.267 2061 K C -0.552 176.031 176.600 -0.027 0.000 0.996 2061 K CA 0.261 56.544 56.287 -0.007 0.000 0.737 2061 K CB -1.920 30.596 32.500 0.027 0.000 1.308 2061 K HN 0.354 nan 8.250 nan 0.000 0.470 2062 T N 0.925 115.446 114.554 -0.055 0.000 2.908 2062 T HA 0.030 4.413 4.350 0.055 0.000 0.301 2062 T C 1.164 175.843 174.700 -0.036 0.000 1.019 2062 T CA 0.220 62.287 62.100 -0.055 0.000 1.152 2062 T CB 0.657 69.477 68.868 -0.080 0.000 0.966 2062 T HN 0.284 nan 8.240 nan 0.000 0.540 2063 M N 1.912 121.495 119.600 -0.029 0.000 2.338 2063 M HA 0.363 4.876 4.480 0.055 0.000 0.276 2063 M C -0.409 175.879 176.300 -0.020 0.000 1.057 2063 M CA 0.276 55.563 55.300 -0.020 0.000 1.079 2063 M CB 0.455 33.046 32.600 -0.015 0.000 1.547 2063 M HN 0.606 nan 8.290 nan 0.000 0.549 2064 D N -0.997 119.388 120.400 -0.024 0.000 2.623 2064 D HA 0.598 5.271 4.640 0.055 0.000 0.241 2064 D C -1.046 175.239 176.300 -0.025 0.000 1.241 2064 D CA 0.558 54.546 54.000 -0.021 0.000 0.788 2064 D CB 1.539 42.329 40.800 -0.016 0.000 1.413 2064 D HN 0.246 nan 8.370 nan 0.000 0.429 2065 A N 1.047 123.855 122.820 -0.020 0.000 2.578 2065 A HA -0.013 4.340 4.320 0.055 0.000 0.298 2065 A C 1.509 179.075 177.584 -0.030 0.000 1.472 2065 A CA 1.735 53.760 52.037 -0.021 0.000 0.734 2065 A CB -2.111 16.876 19.000 -0.022 0.000 1.091 2065 A HN 0.981 nan 8.150 nan 0.000 0.426 2066 G N -0.464 108.320 108.800 -0.027 0.000 2.491 2066 G HA2 -0.272 3.722 3.960 0.055 0.000 0.218 2066 G HA3 -0.272 3.722 3.960 0.055 0.000 0.218 2066 G C 1.196 176.075 174.900 -0.034 0.000 1.180 2066 G CA 1.464 46.543 45.100 -0.035 0.000 0.774 2066 G HN 0.940 nan 8.290 nan 0.000 0.562 2067 E N -0.377 119.818 120.200 -0.009 0.000 2.077 2067 E HA -0.115 4.268 4.350 0.055 0.000 0.193 2067 E C 2.411 179.012 176.600 0.002 0.000 0.989 2067 E CA 0.891 57.299 56.400 0.013 0.000 0.800 2067 E CB -0.197 29.518 29.700 0.026 0.000 0.746 2067 E HN 0.323 nan 8.360 nan 0.000 0.452 2068 L N 1.501 122.717 121.223 -0.013 0.000 1.994 2068 L HA -0.188 4.186 4.340 0.055 0.000 0.208 2068 L C 1.956 178.792 176.870 -0.057 0.000 1.071 2068 L CA 1.958 56.786 54.840 -0.020 0.000 0.745 2068 L CB -0.408 41.639 42.059 -0.020 0.000 0.892 2068 L HN 0.119 nan 8.230 nan 0.000 0.431 2069 E N -0.385 119.766 120.200 -0.082 0.000 2.110 2069 E HA -0.206 4.177 4.350 0.055 0.000 0.193 2069 E C 2.116 178.579 176.600 -0.229 0.000 0.988 2069 E CA 1.093 57.415 56.400 -0.129 0.000 0.804 2069 E CB -0.287 29.343 29.700 -0.118 0.000 0.745 2069 E HN 0.674 nan 8.360 nan 0.000 0.458 2070 A N 1.910 124.575 122.820 -0.259 0.000 1.877 2070 A HA -0.223 4.130 4.320 0.055 0.000 0.216 2070 A C 1.796 179.069 177.584 -0.519 0.000 1.186 2070 A CA 1.699 53.420 52.037 -0.528 0.000 0.620 2070 A CB -0.413 18.406 19.000 -0.303 0.000 0.822 2070 A HN 0.082 nan 8.150 nan 0.000 0.443 2071 D N 0.350 120.677 120.400 -0.122 0.000 2.103 2071 D HA -0.204 4.470 4.640 0.055 0.000 0.190 2071 D C 1.972 178.229 176.300 -0.072 0.000 0.997 2071 D CA 1.995 56.018 54.000 0.038 0.000 0.833 2071 D CB -0.517 40.348 40.800 0.109 0.000 0.961 2071 D HN 0.692 nan 8.370 nan 0.000 0.447 2072 I N -1.487 119.027 120.570 -0.094 0.000 2.361 2072 I HA -0.117 4.086 4.170 0.055 0.000 0.251 2072 I C 2.208 178.251 176.117 -0.123 0.000 1.133 2072 I CA 1.399 62.648 61.300 -0.084 0.000 1.413 2072 I CB -0.335 37.626 38.000 -0.066 0.000 1.073 2072 I HN -0.139 nan 8.210 nan 0.000 0.424 2073 A N 1.533 124.218 122.820 -0.226 0.000 1.897 2073 A HA -0.025 4.328 4.320 0.055 0.000 0.215 2073 A C 2.153 179.646 177.584 -0.151 0.000 1.181 2073 A CA 1.245 53.141 52.037 -0.235 0.000 0.620 2073 A CB -1.157 17.618 19.000 -0.374 0.000 0.821 2073 A HN 0.516 nan 8.150 nan 0.000 0.443 2074 F N -0.157 119.682 119.950 -0.184 0.000 2.146 2074 F HA -0.161 4.420 4.527 0.090 0.000 0.298 2074 F C 2.385 178.027 175.800 -0.263 0.000 1.096 2074 F CA 1.385 59.223 58.000 -0.269 0.000 1.275 2074 F CB -0.016 38.684 39.000 -0.500 0.000 1.008 2074 F HN 0.149 nan 8.300 nan 0.000 0.480 2075 K N 1.148 121.509 120.400 -0.067 0.000 2.147 2075 K HA -0.113 4.240 4.320 0.055 0.000 0.205 2075 K C 1.869 178.462 176.600 -0.013 0.000 1.049 2075 K CA 1.210 57.470 56.287 -0.046 0.000 0.936 2075 K CB -0.330 32.156 32.500 -0.022 0.000 0.722 2075 K HN 0.139 nan 8.250 nan 0.000 0.446 2076 A N -0.905 121.906 122.820 -0.015 0.000 2.167 2076 A HA 0.219 4.572 4.320 0.055 0.000 0.214 2076 A C 1.452 179.044 177.584 0.014 0.000 1.151 2076 A CA 1.012 53.046 52.037 -0.005 0.000 0.735 2076 A CB -0.364 18.626 19.000 -0.017 0.000 0.802 2076 A HN 0.540 nan 8.150 nan 0.000 0.467 2077 G N -2.725 106.092 108.800 0.028 0.000 2.205 2077 G HA2 0.214 4.207 3.960 0.055 0.000 0.180 2077 G HA3 0.214 4.207 3.960 0.055 0.000 0.180 2077 G C 0.340 175.283 174.900 0.073 0.000 1.004 2077 G CA 0.021 45.147 45.100 0.043 0.000 0.670 2077 G HN 1.398 nan 8.290 nan 0.000 0.496 2078 A N 0.306 123.186 122.820 0.099 0.000 2.407 2078 A HA 0.589 4.942 4.320 0.055 0.000 0.248 2078 A C 0.974 178.691 177.584 0.222 0.000 1.082 2078 A CA 0.736 52.856 52.037 0.139 0.000 0.785 2078 A CB 0.376 19.425 19.000 0.082 0.000 1.020 2078 A HN 0.168 nan 8.150 nan 0.000 0.489 2079 D N 0.523 121.024 120.400 0.169 0.000 2.355 2079 D HA 0.203 4.876 4.640 0.055 0.000 0.206 2079 D C -0.020 176.378 176.300 0.164 0.000 1.010 2079 D CA 0.896 54.965 54.000 0.115 0.000 0.875 2079 D CB 0.307 41.163 40.800 0.093 0.000 0.966 2079 D HN 0.439 nan 8.370 nan 0.000 0.512 2080 L N 0.708 122.045 121.223 0.190 0.000 2.409 2080 L HA 0.451 4.824 4.340 0.055 0.000 0.262 2080 L C -0.764 176.021 176.870 -0.141 0.000 0.992 2080 L CA -1.090 53.798 54.840 0.079 0.000 0.817 2080 L CB 2.928 44.973 42.059 -0.024 0.000 1.350 2080 L HN -0.262 nan 8.230 nan 0.000 0.411 2081 V N -1.861 117.903 119.914 -0.250 0.000 2.925 2081 V HA 0.815 4.968 4.120 0.055 0.000 0.311 2081 V C -0.249 175.569 176.094 -0.459 0.000 1.104 2081 V CA -0.575 61.465 62.300 -0.433 0.000 0.954 2081 V CB 1.805 33.317 31.823 -0.518 0.000 1.022 2081 V HN 0.820 nan 8.190 nan 0.000 0.427 2082 T N 0.458 114.757 114.554 -0.425 0.000 2.867 2082 T HA 0.837 5.221 4.350 0.055 0.000 0.282 2082 T C -0.486 174.117 174.700 -0.161 0.000 1.000 2082 T CA -0.685 61.248 62.100 -0.279 0.000 1.042 2082 T CB 1.559 70.332 68.868 -0.159 0.000 0.973 2082 T HN 0.992 nan 8.240 nan 0.000 0.465 2083 V N 3.322 123.170 119.914 -0.110 0.000 2.735 2083 V HA 0.405 4.559 4.120 0.055 0.000 0.310 2083 V C 0.079 176.155 176.094 -0.030 0.000 1.061 2083 V CA -1.179 61.079 62.300 -0.070 0.000 0.913 2083 V CB 1.905 33.689 31.823 -0.066 0.000 1.005 2083 V HN 0.895 nan 8.190 nan 0.000 0.428 2084 L N 2.791 124.006 121.223 -0.014 0.000 2.416 2084 L HA 0.272 4.645 4.340 0.055 0.000 0.272 2084 L C 1.776 178.649 176.870 0.006 0.000 1.161 2084 L CA 0.488 55.332 54.840 0.007 0.000 0.845 2084 L CB 0.662 42.724 42.059 0.005 0.000 1.119 2084 L HN 0.904 nan 8.230 nan 0.000 0.464 2085 G N 0.591 109.402 108.800 0.019 0.000 2.471 2085 G HA2 -0.213 3.780 3.960 0.055 0.000 0.219 2085 G HA3 -0.213 3.780 3.960 0.055 0.000 0.219 2085 G C 1.372 176.279 174.900 0.011 0.000 1.125 2085 G CA 0.786 45.896 45.100 0.017 0.000 0.775 2085 G HN 0.720 nan 8.290 nan 0.000 0.548 2086 S N -0.088 115.617 115.700 0.009 0.000 2.603 2086 S HA 0.578 5.081 4.470 0.055 0.000 0.220 2086 S C 1.195 175.796 174.600 0.000 0.000 0.967 2086 S CA 0.269 58.472 58.200 0.004 0.000 0.920 2086 S CB 0.118 63.319 63.200 0.003 0.000 0.773 2086 S HN 0.540 nan 8.310 nan 0.000 0.529 2087 A N 1.535 124.355 122.820 -0.001 0.000 2.313 2087 A HA 0.454 4.807 4.320 0.055 0.000 0.261 2087 A C 0.075 177.657 177.584 -0.003 0.000 1.090 2087 A CA -0.466 51.568 52.037 -0.005 0.000 0.807 2087 A CB -0.137 18.856 19.000 -0.010 0.000 1.055 2087 A HN 0.405 nan 8.150 nan 0.000 0.492 2088 D N -0.568 119.830 120.400 -0.004 0.000 2.423 2088 D HA 0.128 4.802 4.640 0.055 0.000 0.238 2088 D C 0.395 176.694 176.300 -0.002 0.000 1.142 2088 D CA 0.165 54.164 54.000 -0.002 0.000 0.884 2088 D CB 0.604 41.402 40.800 -0.003 0.000 1.199 2088 D HN 0.444 nan 8.370 nan 0.000 0.438 2089 D N 0.523 120.924 120.400 0.001 0.000 2.158 2089 D HA -0.182 4.491 4.640 0.055 0.000 0.197 2089 D C 2.010 178.311 176.300 0.002 0.000 0.995 2089 D CA 1.453 55.454 54.000 0.002 0.000 0.846 2089 D CB -0.338 40.464 40.800 0.004 0.000 0.941 2089 D HN 0.442 nan 8.370 nan 0.000 0.456 2090 S N -0.836 114.864 115.700 0.001 0.000 2.423 2090 S HA -0.116 4.387 4.470 0.055 0.000 0.231 2090 S C 1.985 176.584 174.600 -0.001 0.000 1.014 2090 S CA 1.301 59.501 58.200 0.001 0.000 0.965 2090 S CB -0.538 62.662 63.200 0.000 0.000 0.785 2090 S HN 0.119 nan 8.310 nan 0.000 0.495 2091 T N 2.605 117.156 114.554 -0.005 0.000 2.812 2091 T HA 0.203 4.586 4.350 0.055 0.000 0.264 2091 T C 1.703 176.396 174.700 -0.011 0.000 1.042 2091 T CA 1.261 63.355 62.100 -0.010 0.000 1.140 2091 T CB -0.389 68.470 68.868 -0.014 0.000 0.870 2091 T HN 0.397 nan 8.240 nan 0.000 0.445 2092 I N 1.362 121.927 120.570 -0.008 0.000 2.252 2092 I HA -0.142 4.061 4.170 0.055 0.000 0.245 2092 I C 2.928 179.046 176.117 0.001 0.000 1.102 2092 I CA 1.005 62.300 61.300 -0.008 0.000 1.385 2092 I CB -0.470 37.528 38.000 -0.005 0.000 1.064 2092 I HN 0.181 nan 8.210 nan 0.000 0.414 2093 A N 1.022 123.845 122.820 0.005 0.000 1.902 2093 A HA -0.140 4.213 4.320 0.055 0.000 0.217 2093 A C 2.434 180.027 177.584 0.016 0.000 1.181 2093 A CA 1.937 53.980 52.037 0.011 0.000 0.623 2093 A CB -1.413 17.593 19.000 0.009 0.000 0.818 2093 A HN 0.465 nan 8.150 nan 0.000 0.443 2094 G N -0.566 108.241 108.800 0.011 0.000 2.418 2094 G HA2 0.002 3.995 3.960 0.055 0.000 0.217 2094 G HA3 0.002 3.995 3.960 0.055 0.000 0.217 2094 G C 1.737 176.654 174.900 0.028 0.000 1.158 2094 G CA 1.440 46.549 45.100 0.015 0.000 0.771 2094 G HN 0.800 nan 8.290 nan 0.000 0.545 2095 A N 0.079 122.909 122.820 0.016 0.000 1.898 2095 A HA 0.106 4.459 4.320 0.055 0.000 0.216 2095 A C 2.579 180.215 177.584 0.087 0.000 1.181 2095 A CA 1.717 53.769 52.037 0.024 0.000 0.620 2095 A CB -0.586 18.399 19.000 -0.025 0.000 0.819 2095 A HN 0.250 nan 8.150 nan 0.000 0.442 2096 V N 0.268 120.217 119.914 0.059 0.000 2.407 2096 V HA -0.257 3.896 4.120 0.055 0.000 0.248 2096 V C 2.522 178.659 176.094 0.072 0.000 1.055 2096 V CA 2.339 64.678 62.300 0.066 0.000 1.049 2096 V CB -0.606 31.239 31.823 0.036 0.000 0.662 2096 V HN 0.692 nan 8.190 nan 0.000 0.455 2097 K N 0.302 120.738 120.400 0.060 0.000 2.057 2097 K HA -0.157 4.196 4.320 0.055 0.000 0.207 2097 K C 2.194 178.837 176.600 0.072 0.000 1.049 2097 K CA 1.512 57.827 56.287 0.047 0.000 0.931 2097 K CB -0.300 32.218 32.500 0.032 0.000 0.714 2097 K HN 0.421 nan 8.250 nan 0.000 0.440 2098 A N 1.023 123.927 122.820 0.139 0.000 1.933 2098 A HA -0.084 4.269 4.320 0.055 0.000 0.218 2098 A C 2.308 180.105 177.584 0.356 0.000 1.175 2098 A CA 1.787 53.980 52.037 0.260 0.000 0.628 2098 A CB -0.743 18.454 19.000 0.329 0.000 0.814 2098 A HN 0.482 nan 8.150 nan 0.000 0.444 2099 A N -1.177 121.848 122.820 0.340 0.000 1.902 2099 A HA -0.206 4.147 4.320 0.055 0.000 0.217 2099 A C 2.201 179.762 177.584 -0.039 0.000 1.181 2099 A CA 1.806 53.908 52.037 0.109 0.000 0.623 2099 A CB -0.500 18.597 19.000 0.162 0.000 0.818 2099 A HN 0.502 nan 8.150 nan 0.000 0.443 2100 Q N 0.000 119.804 119.800 0.006 0.000 2.084 2100 Q HA -0.137 4.237 4.340 0.055 0.000 0.202 2100 Q C 2.196 178.156 176.000 -0.065 0.000 0.978 2100 Q CA 1.943 57.730 55.803 -0.027 0.000 0.844 2100 Q CB -0.518 28.214 28.738 -0.009 0.000 0.898 2100 Q HN 0.558 nan 8.270 nan 0.000 0.426 2101 A N 0.053 122.820 122.820 -0.089 0.000 2.015 2101 A HA -0.150 4.203 4.320 0.055 0.000 0.219 2101 A C 1.527 178.928 177.584 -0.305 0.000 1.163 2101 A CA 1.262 53.180 52.037 -0.198 0.000 0.646 2101 A CB -0.528 18.320 19.000 -0.254 0.000 0.806 2101 A HN 0.448 nan 8.150 nan 0.000 0.448 2102 H N -1.792 117.208 119.070 -0.117 0.000 2.586 2102 H HA 0.075 4.657 4.556 0.043 0.000 0.273 2102 H C 0.435 175.625 175.328 -0.229 0.000 0.997 2102 H CA 0.386 56.322 56.048 -0.187 0.000 1.177 2102 H CB 0.048 29.622 29.762 -0.313 0.000 1.471 2102 H HN 0.587 nan 8.280 nan 0.000 0.538 2103 N N 1.230 119.868 118.700 -0.104 0.000 2.740 2103 N HA -0.197 4.576 4.740 0.055 0.000 0.248 2103 N C -0.589 174.830 175.510 -0.151 0.000 1.062 2103 N CA 0.702 53.693 53.050 -0.098 0.000 0.704 2103 N CB -0.655 37.795 38.487 -0.061 0.000 0.968 2103 N HN 0.421 nan 8.380 nan 0.000 0.547 2104 K N -1.415 118.821 120.400 -0.273 0.000 1.995 2104 K HA 0.856 5.209 4.320 0.055 0.000 0.244 2104 K C 0.335 176.809 176.600 -0.211 0.000 1.045 2104 K CA -0.534 55.542 56.287 -0.352 0.000 0.905 2104 K CB 1.061 33.059 32.500 -0.837 0.000 1.543 2104 K HN 0.116 nan 8.250 nan 0.000 0.609 2105 G N -0.142 108.593 108.800 -0.109 0.000 2.690 2105 G HA2 0.530 4.523 3.960 0.055 0.000 0.291 2105 G HA3 0.530 4.523 3.960 0.055 0.000 0.291 2105 G C -1.715 173.261 174.900 0.128 0.000 1.403 2105 G CA -0.437 44.686 45.100 0.039 0.000 0.864 2105 G HN 0.205 nan 8.290 nan 0.000 0.480 2106 V N 0.274 120.212 119.914 0.039 0.000 2.459 2106 V HA 0.583 4.736 4.120 0.055 0.000 0.295 2106 V C -0.290 175.676 176.094 -0.214 0.000 1.029 2106 V CA -0.649 61.623 62.300 -0.048 0.000 0.874 2106 V CB 1.612 33.430 31.823 -0.009 0.000 0.985 2106 V HN 0.544 nan 8.190 nan 0.000 0.438 2107 V N 5.365 125.075 119.914 -0.339 0.000 2.448 2107 V HA 0.411 4.564 4.120 0.055 0.000 0.295 2107 V C -0.175 175.776 176.094 -0.239 0.000 1.025 2107 V CA -0.636 61.375 62.300 -0.481 0.000 0.859 2107 V CB 2.022 33.448 31.823 -0.662 0.000 0.988 2107 V HN 0.600 nan 8.190 nan 0.000 0.431 2108 V N 3.977 123.807 119.914 -0.140 0.000 2.364 2108 V HA 0.265 4.419 4.120 0.055 0.000 0.272 2108 V C 0.083 176.193 176.094 0.026 0.000 1.036 2108 V CA -0.387 61.887 62.300 -0.042 0.000 0.880 2108 V CB 1.501 33.317 31.823 -0.012 0.000 0.991 2108 V HN 0.864 nan 8.190 nan 0.000 0.460 2109 D N 4.784 125.216 120.400 0.054 0.000 2.339 2109 D HA 0.199 4.872 4.640 0.055 0.000 0.241 2109 D C 0.648 177.017 176.300 0.115 0.000 1.183 2109 D CA -0.102 53.978 54.000 0.134 0.000 0.859 2109 D CB 1.329 42.233 40.800 0.174 0.000 1.067 2109 D HN 0.468 nan 8.370 nan 0.000 0.484 2110 L N 5.033 126.336 121.223 0.132 0.000 2.645 2110 L HA 0.219 4.592 4.340 0.055 0.000 0.234 2110 L C 1.440 178.355 176.870 0.075 0.000 1.165 2110 L CA -0.340 54.555 54.840 0.092 0.000 0.944 2110 L CB -0.352 41.760 42.059 0.088 0.000 1.149 2110 L HN 0.405 nan 8.230 nan 0.000 0.446 2111 I N 0.971 121.585 120.570 0.074 0.000 2.826 2111 I HA -0.025 4.178 4.170 0.055 0.000 0.295 2111 I C 1.452 177.553 176.117 -0.027 0.000 1.213 2111 I CA 1.253 62.536 61.300 -0.029 0.000 1.436 2111 I CB 0.499 38.401 38.000 -0.163 0.000 1.348 2111 I HN 0.478 nan 8.210 nan 0.000 0.570 2112 G N 6.571 115.351 108.800 -0.033 0.000 2.179 2112 G HA2 -0.282 3.711 3.960 0.055 0.000 0.260 2112 G HA3 -0.282 3.711 3.960 0.055 0.000 0.260 2112 G C 0.264 175.164 174.900 -0.000 0.000 0.977 2112 G CA 0.230 45.318 45.100 -0.019 0.000 0.641 2112 G HN 0.598 nan 8.290 nan 0.000 0.533 2113 I N 1.001 121.577 120.570 0.010 0.000 2.441 2113 I HA 0.213 4.417 4.170 0.055 0.000 0.287 2113 I C 1.537 177.663 176.117 0.014 0.000 1.049 2113 I CA -0.094 61.214 61.300 0.013 0.000 1.381 2113 I CB 1.399 39.410 38.000 0.018 0.000 1.409 2113 I HN 0.285 nan 8.210 nan 0.000 0.523 2114 E N 3.556 123.762 120.200 0.010 0.000 2.047 2114 E HA -0.206 4.177 4.350 0.055 0.000 0.191 2114 E C 0.394 176.998 176.600 0.007 0.000 0.987 2114 E CA 1.016 57.422 56.400 0.010 0.000 0.799 2114 E CB 0.298 30.002 29.700 0.006 0.000 0.752 2114 E HN 0.579 nan 8.360 nan 0.000 0.449 2115 D N 0.034 120.436 120.400 0.004 0.000 2.505 2115 D HA 0.086 4.759 4.640 0.055 0.000 0.242 2115 D C 0.174 176.473 176.300 -0.001 0.000 1.136 2115 D CA -0.080 53.920 54.000 -0.001 0.000 0.954 2115 D CB 0.471 41.270 40.800 -0.002 0.000 1.002 2115 D HN 0.012 nan 8.370 nan 0.000 0.512 2116 K N 1.173 121.572 120.400 -0.001 0.000 2.148 2116 K HA -0.072 4.281 4.320 0.055 0.000 0.204 2116 K C 1.842 178.433 176.600 -0.015 0.000 1.050 2116 K CA 1.021 57.308 56.287 0.001 0.000 0.942 2116 K CB 0.182 32.687 32.500 0.007 0.000 0.724 2116 K HN 0.349 nan 8.250 nan 0.000 0.446 2117 A N 1.060 123.861 122.820 -0.032 0.000 1.877 2117 A HA -0.160 4.193 4.320 0.055 0.000 0.216 2117 A C 2.228 179.801 177.584 -0.020 0.000 1.186 2117 A CA 2.028 54.039 52.037 -0.043 0.000 0.620 2117 A CB -0.935 18.035 19.000 -0.050 0.000 0.822 2117 A HN 0.223 nan 8.150 nan 0.000 0.443 2118 T N -0.801 113.746 114.554 -0.011 0.000 2.777 2118 T HA -0.111 4.272 4.350 0.055 0.000 0.266 2118 T C 2.131 176.834 174.700 0.004 0.000 1.040 2118 T CA 1.648 63.746 62.100 -0.003 0.000 1.141 2118 T CB -0.210 68.657 68.868 -0.002 0.000 0.868 2118 T HN 0.430 nan 8.240 nan 0.000 0.444 2119 R N 1.725 122.229 120.500 0.006 0.000 2.115 2119 R HA 0.164 4.538 4.340 0.055 0.000 0.230 2119 R C 2.316 178.628 176.300 0.020 0.000 1.111 2119 R CA 1.416 57.523 56.100 0.013 0.000 0.976 2119 R CB -0.990 29.319 30.300 0.015 0.000 0.870 2119 R HN 0.352 nan 8.270 nan 0.000 0.445 2120 A N 0.394 123.225 122.820 0.020 0.000 1.883 2120 A HA -0.231 4.122 4.320 0.055 0.000 0.217 2120 A C 2.049 179.655 177.584 0.037 0.000 1.186 2120 A CA 1.704 53.761 52.037 0.034 0.000 0.624 2120 A CB -0.520 18.492 19.000 0.021 0.000 0.822 2120 A HN 0.533 nan 8.150 nan 0.000 0.444 2121 Q N -0.572 119.243 119.800 0.025 0.000 2.119 2121 Q HA -0.187 4.186 4.340 0.055 0.000 0.201 2121 Q C 1.982 177.998 176.000 0.026 0.000 0.972 2121 Q CA 1.531 57.350 55.803 0.027 0.000 0.847 2121 Q CB -0.220 28.529 28.738 0.018 0.000 0.903 2121 Q HN 0.784 nan 8.270 nan 0.000 0.433 2122 E N 0.436 120.649 120.200 0.021 0.000 2.077 2122 E HA -0.161 4.222 4.350 0.055 0.000 0.193 2122 E C 2.210 178.823 176.600 0.021 0.000 0.989 2122 E CA 1.691 58.102 56.400 0.018 0.000 0.800 2122 E CB -0.165 29.543 29.700 0.014 0.000 0.746 2122 E HN 0.345 nan 8.360 nan 0.000 0.452 2123 V N 0.078 120.006 119.914 0.025 0.000 2.809 2123 V HA -0.058 4.095 4.120 0.055 0.000 0.256 2123 V C 2.248 178.360 176.094 0.031 0.000 1.080 2123 V CA 1.470 63.784 62.300 0.024 0.000 1.102 2123 V CB -0.356 31.480 31.823 0.022 0.000 0.705 2123 V HN 0.019 nan 8.190 nan 0.000 0.475 2124 R N 2.282 122.807 120.500 0.042 0.000 2.092 2124 R HA 0.150 4.523 4.340 0.055 0.000 0.231 2124 R C 2.028 178.353 176.300 0.042 0.000 1.119 2124 R CA 1.896 58.028 56.100 0.053 0.000 0.970 2124 R CB -1.218 29.123 30.300 0.068 0.000 0.864 2124 R HN 0.533 nan 8.270 nan 0.000 0.440 2125 A N -0.010 122.830 122.820 0.033 0.000 2.209 2125 A HA 0.079 4.433 4.320 0.055 0.000 0.212 2125 A C 1.702 179.299 177.584 0.023 0.000 1.158 2125 A CA 0.727 52.780 52.037 0.027 0.000 0.742 2125 A CB -0.335 18.678 19.000 0.022 0.000 0.790 2125 A HN 0.367 nan 8.150 nan 0.000 0.472 2126 L N -2.100 119.136 121.223 0.023 0.000 2.640 2126 L HA 0.281 4.654 4.340 0.055 0.000 0.230 2126 L C 1.529 178.411 176.870 0.021 0.000 1.123 2126 L CA 0.626 55.477 54.840 0.018 0.000 0.900 2126 L CB 0.293 42.361 42.059 0.015 0.000 1.146 2126 L HN 0.522 nan 8.230 nan 0.000 0.484 2127 G N 0.011 108.827 108.800 0.026 0.000 2.175 2127 G HA2 -0.183 3.810 3.960 0.055 0.000 0.182 2127 G HA3 -0.183 3.810 3.960 0.055 0.000 0.182 2127 G C 0.364 175.283 174.900 0.030 0.000 1.003 2127 G CA -0.187 44.930 45.100 0.029 0.000 0.666 2127 G HN 0.372 nan 8.290 nan 0.000 0.506 2128 A N 0.546 123.381 122.820 0.026 0.000 2.511 2128 A HA 0.594 4.948 4.320 0.055 0.000 0.242 2128 A C 1.589 179.200 177.584 0.045 0.000 1.069 2128 A CA 0.923 52.966 52.037 0.009 0.000 0.763 2128 A CB 0.456 19.456 19.000 -0.001 0.000 1.001 2128 A HN 0.155 nan 8.150 nan 0.000 0.498 2129 K N 0.939 121.359 120.400 0.033 0.000 2.057 2129 K HA -0.004 4.350 4.320 0.055 0.000 0.207 2129 K C 0.137 176.930 176.600 0.323 0.000 1.049 2129 K CA 1.539 57.920 56.287 0.158 0.000 0.931 2129 K CB -0.546 32.072 32.500 0.197 0.000 0.714 2129 K HN 0.823 nan 8.250 nan 0.000 0.440 2130 F N -2.453 117.549 119.950 0.086 0.000 2.773 2130 F HA 0.444 4.963 4.527 -0.013 0.000 0.314 2130 F C -0.837 175.041 175.800 0.130 0.000 1.160 2130 F CA -2.067 56.000 58.000 0.111 0.000 0.920 2130 F CB 0.866 39.930 39.000 0.108 0.000 1.323 2130 F HN -0.248 nan 8.300 nan 0.000 0.457 2131 V N -1.207 118.923 119.914 0.360 0.000 2.815 2131 V HA 0.700 4.853 4.120 0.055 0.000 0.314 2131 V C -0.895 175.418 176.094 0.365 0.000 1.064 2131 V CA -0.693 61.747 62.300 0.234 0.000 0.952 2131 V CB 1.758 33.694 31.823 0.190 0.000 1.020 2131 V HN 1.059 nan 8.190 nan 0.000 0.439 2132 E N 3.598 123.958 120.200 0.267 0.000 2.092 2132 E HA 0.368 4.752 4.350 0.055 0.000 0.271 2132 E C -0.694 176.070 176.600 0.274 0.000 0.919 2132 E CA -0.892 55.690 56.400 0.303 0.000 0.760 2132 E CB 1.255 31.107 29.700 0.253 0.000 1.106 2132 E HN 0.727 nan 8.360 nan 0.000 0.408 2133 M N 4.545 124.326 119.600 0.301 0.000 2.455 2133 M HA 0.101 4.614 4.480 0.055 0.000 0.331 2133 M C -0.603 175.865 176.300 0.279 0.000 1.481 2133 M CA 0.373 55.815 55.300 0.237 0.000 1.362 2133 M CB -0.809 31.920 32.600 0.215 0.000 1.564 2133 M HN 0.494 nan 8.290 nan 0.000 0.458 2134 H N 1.420 120.570 119.070 0.133 0.000 2.489 2134 H HA 0.698 5.288 4.556 0.058 0.000 0.343 2134 H C -1.195 174.193 175.328 0.100 0.000 1.086 2134 H CA -0.704 55.415 56.048 0.117 0.000 1.198 2134 H CB 1.310 31.136 29.762 0.106 0.000 1.490 2134 H HN 0.701 nan 8.280 nan 0.000 0.504 2135 A N 4.041 127.002 122.820 0.234 0.000 2.304 2135 A HA 0.502 4.855 4.320 0.055 0.000 0.314 2135 A C 0.393 177.859 177.584 -0.196 0.000 1.187 2135 A CA -0.158 51.880 52.037 0.001 0.000 0.810 2135 A CB 0.952 20.058 19.000 0.177 0.000 1.183 2135 A HN 0.843 nan 8.150 nan 0.000 0.487 2136 G N 0.409 108.994 108.800 -0.358 0.000 2.651 2136 G HA2 0.395 4.388 3.960 0.055 0.000 0.260 2136 G HA3 0.395 4.388 3.960 0.055 0.000 0.260 2136 G C 0.900 175.688 174.900 -0.187 0.000 1.216 2136 G CA -0.620 44.307 45.100 -0.288 0.000 0.913 2136 G HN 0.710 nan 8.290 nan 0.000 0.535 2137 L N -0.405 120.757 121.223 -0.100 0.000 2.083 2137 L HA -0.076 4.297 4.340 0.055 0.000 0.209 2137 L C 2.322 179.123 176.870 -0.115 0.000 1.083 2137 L CA 1.136 55.921 54.840 -0.091 0.000 0.752 2137 L CB -0.349 41.698 42.059 -0.020 0.000 0.899 2137 L HN 0.417 nan 8.230 nan 0.000 0.433 2138 D N -0.026 120.317 120.400 -0.096 0.000 2.117 2138 D HA -0.206 4.468 4.640 0.055 0.000 0.198 2138 D C 2.049 178.287 176.300 -0.103 0.000 0.982 2138 D CA 1.178 55.130 54.000 -0.080 0.000 0.828 2138 D CB 0.041 40.807 40.800 -0.056 0.000 0.967 2138 D HN 0.416 nan 8.370 nan 0.000 0.464 2139 E N 0.747 120.863 120.200 -0.140 0.000 2.072 2139 E HA -0.185 4.198 4.350 0.055 0.000 0.191 2139 E C 1.857 178.300 176.600 -0.261 0.000 0.985 2139 E CA 0.817 57.133 56.400 -0.141 0.000 0.801 2139 E CB 0.108 29.732 29.700 -0.127 0.000 0.750 2139 E HN 0.274 nan 8.360 nan 0.000 0.452 2140 Q N -0.391 119.113 119.800 -0.494 0.000 2.291 2140 Q HA -0.064 4.309 4.340 0.055 0.000 0.205 2140 Q C 1.931 177.774 176.000 -0.262 0.000 0.970 2140 Q CA 0.955 56.304 55.803 -0.756 0.000 0.876 2140 Q CB 0.031 28.338 28.738 -0.719 0.000 0.935 2140 Q HN 0.306 nan 8.270 nan 0.000 0.455 2141 A N 0.980 123.710 122.820 -0.149 0.000 2.206 2141 A HA -0.041 4.312 4.320 0.055 0.000 0.211 2141 A C 0.400 177.977 177.584 -0.012 0.000 1.158 2141 A CA 0.321 52.322 52.037 -0.058 0.000 0.761 2141 A CB 0.036 19.008 19.000 -0.048 0.000 0.801 2141 A HN 0.083 nan 8.150 nan 0.000 0.473 2142 K N 1.755 122.157 120.400 0.003 0.000 2.276 2142 K HA 0.284 4.637 4.320 0.055 0.000 0.283 2142 K C -2.547 174.102 176.600 0.082 0.000 1.044 2142 K CA -1.859 54.453 56.287 0.042 0.000 0.944 2142 K CB 0.532 33.063 32.500 0.052 0.000 1.012 2142 K HN 0.183 nan 8.250 nan 0.000 0.472 2143 P HA -0.055 nan 4.420 nan 0.000 0.268 2143 P C 0.517 177.863 177.300 0.076 0.000 1.204 2143 P CA 0.440 63.579 63.100 0.064 0.000 0.768 2143 P CB 0.798 32.521 31.700 0.039 0.000 0.842 2144 G N 2.111 110.957 108.800 0.077 0.000 2.175 2144 G HA2 -0.278 3.715 3.960 0.055 0.000 0.244 2144 G HA3 -0.278 3.715 3.960 0.055 0.000 0.244 2144 G C -0.069 174.867 174.900 0.060 0.000 0.982 2144 G CA -0.163 44.968 45.100 0.051 0.000 0.641 2144 G HN 0.599 nan 8.290 nan 0.000 0.527 2145 F N 2.236 122.187 119.950 0.003 0.000 2.623 2145 F HA 0.473 5.032 4.527 0.054 0.000 0.383 2145 F C 0.199 176.003 175.800 0.006 0.000 1.077 2145 F CA -0.002 58.001 58.000 0.005 0.000 1.268 2145 F CB 0.618 39.621 39.000 0.006 0.000 1.053 2145 F HN 0.155 nan 8.300 nan 0.000 0.571 2146 D N 5.040 124.832 120.400 -1.013 0.000 2.649 2146 D HA 0.232 4.905 4.640 0.055 0.000 0.249 2146 D C 0.266 175.960 176.300 -1.010 0.000 1.112 2146 D CA -0.611 52.907 54.000 -0.803 0.000 0.850 2146 D CB 1.500 42.089 40.800 -0.351 0.000 1.399 2146 D HN 0.537 nan 8.370 nan 0.000 0.503 2147 L N 3.920 124.742 121.223 -0.668 0.000 2.240 2147 L HA 0.121 4.494 4.340 0.055 0.000 0.211 2147 L C 1.261 178.045 176.870 -0.144 0.000 1.106 2147 L CA 1.304 55.959 54.840 -0.308 0.000 0.793 2147 L CB -0.476 41.535 42.059 -0.080 0.000 0.927 2147 L HN 0.461 nan 8.230 nan 0.000 0.446 2148 N N 0.160 118.771 118.700 -0.148 0.000 2.443 2148 N HA -0.116 4.657 4.740 0.055 0.000 0.184 2148 N C 1.715 177.185 175.510 -0.066 0.000 1.037 2148 N CA 1.152 54.155 53.050 -0.078 0.000 0.896 2148 N CB -0.389 38.054 38.487 -0.074 0.000 0.959 2148 N HN 0.548 nan 8.380 nan 0.000 0.442 2149 G N 1.150 109.894 108.800 -0.092 0.000 2.408 2149 G HA2 -0.116 3.877 3.960 0.055 0.000 0.217 2149 G HA3 -0.116 3.877 3.960 0.055 0.000 0.217 2149 G C 1.684 176.570 174.900 -0.024 0.000 1.150 2149 G CA 0.155 45.222 45.100 -0.055 0.000 0.776 2149 G HN 0.214 nan 8.290 nan 0.000 0.542 2150 L N -0.020 121.206 121.223 0.006 0.000 2.093 2150 L HA 0.058 4.431 4.340 0.055 0.000 0.208 2150 L C 2.851 179.726 176.870 0.008 0.000 1.085 2150 L CA 0.438 55.304 54.840 0.043 0.000 0.755 2150 L CB -0.389 41.746 42.059 0.126 0.000 0.904 2150 L HN 0.173 nan 8.230 nan 0.000 0.435 2151 L N -0.301 120.938 121.223 0.027 0.000 2.056 2151 L HA -0.167 4.207 4.340 0.055 0.000 0.207 2151 L C 2.932 179.774 176.870 -0.047 0.000 1.078 2151 L CA 1.082 55.947 54.840 0.042 0.000 0.749 2151 L CB -0.853 41.245 42.059 0.065 0.000 0.901 2151 L HN 0.231 nan 8.230 nan 0.000 0.433 2152 A N 0.388 123.178 122.820 -0.049 0.000 1.883 2152 A HA -0.191 4.162 4.320 0.055 0.000 0.217 2152 A C 2.566 180.083 177.584 -0.111 0.000 1.186 2152 A CA 1.884 53.883 52.037 -0.063 0.000 0.624 2152 A CB -0.717 18.255 19.000 -0.046 0.000 0.822 2152 A HN 0.399 nan 8.150 nan 0.000 0.444 2153 A N -0.573 122.172 122.820 -0.125 0.000 1.902 2153 A HA 0.125 4.478 4.320 0.055 0.000 0.217 2153 A C 2.416 179.813 177.584 -0.311 0.000 1.181 2153 A CA 1.951 53.895 52.037 -0.156 0.000 0.623 2153 A CB -1.379 17.558 19.000 -0.105 0.000 0.818 2153 A HN 0.740 nan 8.150 nan 0.000 0.443 2154 G N -0.360 108.109 108.800 -0.551 0.000 2.418 2154 G HA2 -0.206 3.787 3.960 0.055 0.000 0.217 2154 G HA3 -0.206 3.787 3.960 0.055 0.000 0.217 2154 G C 1.408 175.803 174.900 -0.841 0.000 1.158 2154 G CA 1.010 45.281 45.100 -1.382 0.000 0.771 2154 G HN 0.661 nan 8.290 nan 0.000 0.545 2155 E N 0.064 120.045 120.200 -0.365 0.000 2.110 2155 E HA -0.085 4.298 4.350 0.055 0.000 0.193 2155 E C 2.320 178.869 176.600 -0.084 0.000 0.988 2155 E CA 1.035 57.375 56.400 -0.099 0.000 0.804 2155 E CB -0.064 29.620 29.700 -0.026 0.000 0.745 2155 E HN 0.456 nan 8.360 nan 0.000 0.458 2156 K N 0.826 121.159 120.400 -0.112 0.000 2.031 2156 K HA -0.066 4.287 4.320 0.055 0.000 0.205 2156 K C 2.181 178.744 176.600 -0.061 0.000 1.049 2156 K CA 1.028 57.273 56.287 -0.069 0.000 0.939 2156 K CB -0.084 32.377 32.500 -0.065 0.000 0.717 2156 K HN 0.083 nan 8.250 nan 0.000 0.438 2157 A N 1.191 123.953 122.820 -0.096 0.000 1.972 2157 A HA -0.116 4.237 4.320 0.055 0.000 0.219 2157 A C 0.652 178.230 177.584 -0.011 0.000 1.169 2157 A CA 1.465 53.468 52.037 -0.056 0.000 0.635 2157 A CB -0.387 18.567 19.000 -0.077 0.000 0.810 2157 A HN 0.544 nan 8.150 nan 0.000 0.446 2158 R N -2.272 118.227 120.500 -0.002 0.000 3.422 2158 R HA -0.134 4.239 4.340 0.055 0.000 0.267 2158 R C -1.061 175.295 176.300 0.092 0.000 1.074 2158 R CA 0.597 56.731 56.100 0.057 0.000 0.718 2158 R CB -2.337 27.987 30.300 0.040 0.000 1.157 2158 R HN 0.298 nan 8.270 nan 0.000 0.440 2159 V N 0.068 120.060 119.914 0.131 0.000 2.823 2159 V HA 0.381 4.534 4.120 0.055 0.000 0.312 2159 V C -2.035 174.232 176.094 0.290 0.000 1.072 2159 V CA -2.081 60.319 62.300 0.166 0.000 0.937 2159 V CB 2.338 34.239 31.823 0.131 0.000 1.013 2159 V HN -0.073 nan 8.190 nan 0.000 0.430 2160 P HA 0.171 nan 4.420 nan 0.000 0.261 2160 P C -1.143 176.391 177.300 0.389 0.000 1.183 2160 P CA 0.506 63.747 63.100 0.236 0.000 0.761 2160 P CB -0.086 31.726 31.700 0.187 0.000 0.785 2161 F N 0.163 120.176 119.950 0.106 0.000 2.645 2161 F HA 0.765 5.326 4.527 0.056 0.000 0.310 2161 F C -0.746 175.115 175.800 0.100 0.000 1.102 2161 F CA -1.235 56.868 58.000 0.172 0.000 0.952 2161 F CB 1.012 40.091 39.000 0.131 0.000 1.326 2161 F HN 0.267 nan 8.300 nan 0.000 0.456 2162 S N 0.842 116.697 115.700 0.259 0.000 2.648 2162 S HA 0.917 5.420 4.470 0.055 0.000 0.305 2162 S C -1.491 173.250 174.600 0.235 0.000 1.094 2162 S CA -0.767 57.482 58.200 0.081 0.000 0.983 2162 S CB 1.823 65.148 63.200 0.208 0.000 1.101 2162 S HN 0.821 nan 8.310 nan 0.000 0.514 2163 V N 0.717 120.705 119.914 0.124 0.000 2.588 2163 V HA 0.849 5.002 4.120 0.055 0.000 0.304 2163 V C -0.279 175.865 176.094 0.085 0.000 1.042 2163 V CA -0.433 61.971 62.300 0.173 0.000 0.877 2163 V CB 1.222 33.153 31.823 0.180 0.000 0.996 2163 V HN 1.295 nan 8.190 nan 0.000 0.425 2164 A N 3.051 125.932 122.820 0.101 0.000 2.381 2164 A HA 0.921 5.275 4.320 0.055 0.000 0.299 2164 A C 0.041 177.742 177.584 0.195 0.000 1.049 2164 A CA -0.079 51.974 52.037 0.027 0.000 0.715 2164 A CB 1.797 20.638 19.000 -0.265 0.000 1.222 2164 A HN 1.809 nan 8.150 nan 0.000 0.428 2165 G N 0.813 109.711 108.800 0.163 0.000 3.069 2165 G HA2 0.517 4.511 3.960 0.055 0.000 0.235 2165 G HA3 0.517 4.511 3.960 0.055 0.000 0.235 2165 G C 0.813 175.829 174.900 0.194 0.000 3.841 2165 G CA 0.787 46.006 45.100 0.197 0.000 0.498 2165 G HN 2.515 nan 8.290 nan 0.000 0.354 2166 G N -0.840 108.013 108.800 0.088 0.000 2.143 2166 G HA2 -0.074 3.919 3.960 0.055 0.000 0.248 2166 G HA3 -0.074 3.919 3.960 0.055 0.000 0.248 2166 G C 0.696 175.644 174.900 0.079 0.000 0.991 2166 G CA 0.358 45.509 45.100 0.086 0.000 0.689 2166 G HN 1.681 nan 8.290 nan 0.000 0.522 2167 V N 0.485 120.435 119.914 0.060 0.000 2.617 2167 V HA 0.364 4.517 4.120 0.055 0.000 0.304 2167 V C 0.802 176.895 176.094 -0.002 0.000 1.040 2167 V CA 0.964 63.284 62.300 0.033 0.000 1.149 2167 V CB 0.940 32.773 31.823 0.017 0.000 0.914 2167 V HN 0.501 nan 8.190 nan 0.000 0.487 2168 K N 2.780 123.178 120.400 -0.003 0.000 2.469 2168 K HA 0.475 4.828 4.320 0.055 0.000 0.268 2168 K C 0.652 177.238 176.600 -0.023 0.000 1.027 2168 K CA -0.994 55.280 56.287 -0.022 0.000 0.893 2168 K CB 1.911 34.401 32.500 -0.017 0.000 1.460 2168 K HN 0.111 nan 8.250 nan 0.000 0.449 2169 V N 1.130 121.025 119.914 -0.033 0.000 2.317 2169 V HA -0.329 3.824 4.120 0.055 0.000 0.251 2169 V C 2.137 178.217 176.094 -0.023 0.000 1.065 2169 V CA 2.685 64.966 62.300 -0.033 0.000 1.049 2169 V CB -0.827 30.972 31.823 -0.039 0.000 0.651 2169 V HN 0.959 nan 8.190 nan 0.000 0.450 2170 A N 0.354 123.163 122.820 -0.017 0.000 1.978 2170 A HA -0.215 4.138 4.320 0.055 0.000 0.220 2170 A C 2.308 179.887 177.584 -0.008 0.000 1.170 2170 A CA 2.459 54.488 52.037 -0.012 0.000 0.636 2170 A CB -0.715 18.279 19.000 -0.009 0.000 0.810 2170 A HN 0.675 nan 8.150 nan 0.000 0.448 2171 T N -3.309 111.243 114.554 -0.003 0.000 3.069 2171 T HA 0.240 4.623 4.350 0.055 0.000 0.252 2171 T C 1.563 176.264 174.700 0.002 0.000 1.053 2171 T CA 0.157 62.259 62.100 0.003 0.000 0.964 2171 T CB -0.096 68.782 68.868 0.016 0.000 1.005 2171 T HN 0.175 nan 8.240 nan 0.000 0.532 2172 I N 2.597 123.162 120.570 -0.008 0.000 2.163 2172 I HA -0.039 4.164 4.170 0.055 0.000 0.243 2172 I C -0.590 175.520 176.117 -0.012 0.000 1.085 2172 I CA 0.964 62.256 61.300 -0.014 0.000 1.347 2172 I CB -1.838 36.148 38.000 -0.023 0.000 1.044 2172 I HN 0.203 nan 8.210 nan 0.000 0.408 2173 P HA -0.121 nan 4.420 nan 0.000 0.215 2173 P C 1.665 178.964 177.300 -0.001 0.000 1.153 2173 P CA 1.927 65.021 63.100 -0.009 0.000 0.853 2173 P CB 0.003 31.698 31.700 -0.009 0.000 0.788 2174 A N -0.757 122.066 122.820 0.004 0.000 1.898 2174 A HA -0.135 4.218 4.320 0.055 0.000 0.216 2174 A C 2.315 179.916 177.584 0.030 0.000 1.181 2174 A CA 1.624 53.670 52.037 0.014 0.000 0.620 2174 A CB -1.651 17.355 19.000 0.010 0.000 0.819 2174 A HN 0.018 nan 8.150 nan 0.000 0.442 2175 V N -0.042 119.889 119.914 0.027 0.000 2.343 2175 V HA -0.308 3.845 4.120 0.055 0.000 0.247 2175 V C 2.716 178.815 176.094 0.009 0.000 1.051 2175 V CA 2.342 64.666 62.300 0.039 0.000 1.036 2175 V CB -0.764 31.071 31.823 0.020 0.000 0.654 2175 V HN 0.786 nan 8.190 nan 0.000 0.451 2176 Q N 0.168 119.959 119.800 -0.015 0.000 2.119 2176 Q HA -0.231 4.142 4.340 0.055 0.000 0.201 2176 Q C 2.353 178.345 176.000 -0.014 0.000 0.972 2176 Q CA 1.797 57.578 55.803 -0.037 0.000 0.847 2176 Q CB -0.142 28.574 28.738 -0.037 0.000 0.903 2176 Q HN 0.614 nan 8.270 nan 0.000 0.433 2177 K N -0.327 120.077 120.400 0.008 0.000 2.147 2177 K HA -0.098 4.255 4.320 0.055 0.000 0.205 2177 K C 1.728 178.359 176.600 0.051 0.000 1.049 2177 K CA 1.052 57.351 56.287 0.021 0.000 0.936 2177 K CB -0.162 32.349 32.500 0.018 0.000 0.722 2177 K HN 0.265 nan 8.250 nan 0.000 0.446 2178 A N 0.234 123.106 122.820 0.086 0.000 2.172 2178 A HA 0.061 4.414 4.320 0.055 0.000 0.216 2178 A C 1.434 179.173 177.584 0.258 0.000 1.154 2178 A CA 1.280 53.422 52.037 0.175 0.000 0.701 2178 A CB -0.545 18.600 19.000 0.243 0.000 0.789 2178 A HN 0.604 nan 8.150 nan 0.000 0.465 2179 G N -2.521 106.341 108.800 0.104 0.000 2.144 2179 G HA2 0.150 4.143 3.960 0.055 0.000 0.218 2179 G HA3 0.150 4.143 3.960 0.055 0.000 0.218 2179 G C 0.361 175.075 174.900 -0.311 0.000 0.988 2179 G CA 0.178 45.292 45.100 0.023 0.000 0.659 2179 G HN 1.591 nan 8.290 nan 0.000 0.522 2180 A N 0.052 122.559 122.820 -0.522 0.000 2.520 2180 A HA 0.563 4.916 4.320 0.055 0.000 0.245 2180 A C 1.095 178.344 177.584 -0.558 0.000 1.072 2180 A CA 1.162 52.604 52.037 -0.991 0.000 0.761 2180 A CB 0.209 18.881 19.000 -0.547 0.000 1.004 2180 A HN 0.500 nan 8.150 nan 0.000 0.499 2181 E N 0.711 120.562 120.200 -0.582 0.000 2.371 2181 E HA 0.120 4.503 4.350 0.055 0.000 0.194 2181 E C -0.503 175.889 176.600 -0.346 0.000 1.012 2181 E CA 0.566 56.731 56.400 -0.392 0.000 0.860 2181 E CB 0.269 29.724 29.700 -0.409 0.000 0.811 2181 E HN 0.476 nan 8.360 nan 0.000 0.502 2182 V N 0.432 120.136 119.914 -0.350 0.000 2.851 2182 V HA 0.502 4.655 4.120 0.055 0.000 0.307 2182 V C -1.063 174.932 176.094 -0.167 0.000 1.129 2182 V CA -1.018 61.139 62.300 -0.239 0.000 0.932 2182 V CB 1.870 33.548 31.823 -0.241 0.000 1.024 2182 V HN 0.028 nan 8.190 nan 0.000 0.426 2183 A N 3.759 126.508 122.820 -0.119 0.000 2.303 2183 A HA 0.855 5.208 4.320 0.055 0.000 0.320 2183 A C -0.764 176.774 177.584 -0.077 0.000 1.192 2183 A CA -0.537 51.453 52.037 -0.078 0.000 0.821 2183 A CB 1.331 20.293 19.000 -0.063 0.000 1.188 2183 A HN 0.748 nan 8.150 nan 0.000 0.492 2184 V N 1.950 121.821 119.914 -0.071 0.000 2.394 2184 V HA 0.655 4.808 4.120 0.055 0.000 0.282 2184 V C 0.495 176.547 176.094 -0.069 0.000 1.031 2184 V CA -0.125 62.115 62.300 -0.100 0.000 0.881 2184 V CB 1.203 32.934 31.823 -0.153 0.000 0.982 2184 V HN 1.118 nan 8.190 nan 0.000 0.451 2185 A N 3.490 126.270 122.820 -0.067 0.000 2.319 2185 A HA 0.845 5.199 4.320 0.055 0.000 0.310 2185 A C 0.565 178.120 177.584 -0.049 0.000 1.152 2185 A CA 0.190 52.192 52.037 -0.057 0.000 0.783 2185 A CB 1.586 20.552 19.000 -0.057 0.000 1.184 2185 A HN 0.911 nan 8.150 nan 0.000 0.474 2186 G N 1.589 110.346 108.800 -0.072 0.000 2.495 2186 G HA2 0.375 4.368 3.960 0.055 0.000 0.219 2186 G HA3 0.375 4.368 3.960 0.055 0.000 0.219 2186 G C 1.274 175.825 174.900 -0.583 0.000 1.875 2186 G CA 0.811 45.881 45.100 -0.050 0.000 0.757 2186 G HN 1.182 nan 8.290 nan 0.000 0.682 2187 G N 1.203 109.567 108.800 -0.727 0.000 2.469 2187 G HA2 0.021 4.015 3.960 0.055 0.000 0.220 2187 G HA3 0.021 4.015 3.960 0.055 0.000 0.220 2187 G C 1.978 176.571 174.900 -0.511 0.000 1.136 2187 G CA 1.830 46.386 45.100 -0.907 0.000 0.759 2187 G HN 0.800 nan 8.290 nan 0.000 0.562 2188 A N 0.081 122.724 122.820 -0.295 0.000 2.024 2188 A HA 0.074 4.427 4.320 0.055 0.000 0.220 2188 A C 2.313 179.800 177.584 -0.162 0.000 1.164 2188 A CA 1.342 53.273 52.037 -0.177 0.000 0.643 2188 A CB -0.193 18.739 19.000 -0.114 0.000 0.806 2188 A HN 0.447 nan 8.150 nan 0.000 0.451 2189 I N -2.235 118.222 120.570 -0.188 0.000 2.962 2189 I HA -0.056 4.147 4.170 0.055 0.000 0.246 2189 I C 2.353 178.445 176.117 -0.041 0.000 1.091 2189 I CA 0.860 62.108 61.300 -0.087 0.000 1.469 2189 I CB -0.496 37.493 38.000 -0.020 0.000 1.324 2189 I HN 0.563 nan 8.210 nan 0.000 0.461 2190 Y N 0.642 120.935 120.300 -0.012 0.000 2.571 2190 Y HA 0.217 4.798 4.550 0.053 0.000 0.294 2190 Y C 1.941 177.838 175.900 -0.005 0.000 1.141 2190 Y CA 0.654 58.750 58.100 -0.007 0.000 1.308 2190 Y CB -0.993 37.464 38.460 -0.006 0.000 1.002 2190 Y HN 0.017 nan 8.280 nan 0.000 0.551 2191 G N 0.443 109.141 108.800 -0.169 0.000 2.939 2191 G HA2 0.326 4.319 3.960 0.055 0.000 0.210 2191 G HA3 0.326 4.319 3.960 0.055 0.000 0.210 2191 G C 0.482 175.361 174.900 -0.036 0.000 1.160 2191 G CA 0.119 45.175 45.100 -0.073 0.000 0.770 2191 G HN 0.580 nan 8.290 nan 0.000 0.543 2192 A N 0.042 122.839 122.820 -0.039 0.000 2.340 2192 A HA 0.689 5.042 4.320 0.055 0.000 0.268 2192 A C 1.667 179.252 177.584 0.002 0.000 1.100 2192 A CA 0.359 52.381 52.037 -0.025 0.000 0.803 2192 A CB 0.936 19.913 19.000 -0.038 0.000 1.043 2192 A HN 0.616 nan 8.150 nan 0.000 0.488 2193 A N 0.931 123.751 122.820 -0.000 0.000 2.019 2193 A HA -0.003 4.350 4.320 0.055 0.000 0.219 2193 A C 0.856 178.446 177.584 0.010 0.000 1.164 2193 A CA 1.847 53.889 52.037 0.008 0.000 0.644 2193 A CB -0.074 18.928 19.000 0.003 0.000 0.805 2193 A HN 0.732 nan 8.150 nan 0.000 0.449 2194 D N -1.871 118.530 120.400 0.002 0.000 2.404 2194 D HA 0.355 5.028 4.640 0.055 0.000 0.267 2194 D C -2.234 174.066 176.300 -0.000 0.000 1.194 2194 D CA -1.875 52.127 54.000 0.005 0.000 0.910 2194 D CB 1.191 41.989 40.800 -0.003 0.000 1.090 2194 D HN -0.028 nan 8.370 nan 0.000 0.511 2195 P HA -0.104 nan 4.420 nan 0.000 0.216 2195 P C 1.187 178.496 177.300 0.016 0.000 1.150 2195 P CA 1.208 64.320 63.100 0.021 0.000 0.837 2195 P CB 0.382 32.112 31.700 0.051 0.000 0.786 2196 A N 0.156 123.001 122.820 0.042 0.000 1.883 2196 A HA -0.162 4.191 4.320 0.055 0.000 0.217 2196 A C 2.357 179.905 177.584 -0.060 0.000 1.186 2196 A CA 2.341 54.425 52.037 0.079 0.000 0.624 2196 A CB -1.670 17.406 19.000 0.127 0.000 0.822 2196 A HN 0.198 nan 8.150 nan 0.000 0.444 2197 A N -0.282 122.502 122.820 -0.060 0.000 1.902 2197 A HA 0.151 4.504 4.320 0.055 0.000 0.217 2197 A C 2.512 180.002 177.584 -0.157 0.000 1.181 2197 A CA 2.183 54.152 52.037 -0.114 0.000 0.623 2197 A CB -1.034 17.929 19.000 -0.060 0.000 0.818 2197 A HN 1.095 nan 8.150 nan 0.000 0.443 2198 A N -0.094 122.660 122.820 -0.110 0.000 1.877 2198 A HA 0.132 4.485 4.320 0.055 0.000 0.216 2198 A C 2.521 180.016 177.584 -0.149 0.000 1.186 2198 A CA 2.218 54.190 52.037 -0.109 0.000 0.620 2198 A CB -1.058 17.897 19.000 -0.075 0.000 0.822 2198 A HN 1.079 nan 8.150 nan 0.000 0.443 2199 A N -0.349 122.374 122.820 -0.163 0.000 1.902 2199 A HA -0.157 4.196 4.320 0.055 0.000 0.217 2199 A C 2.131 179.464 177.584 -0.418 0.000 1.181 2199 A CA 1.999 53.930 52.037 -0.177 0.000 0.623 2199 A CB -0.460 18.530 19.000 -0.017 0.000 0.818 2199 A HN 0.571 nan 8.150 nan 0.000 0.443 2200 K N -0.022 119.899 120.400 -0.799 0.000 2.063 2200 K HA -0.208 4.146 4.320 0.055 0.000 0.208 2200 K C 1.872 178.235 176.600 -0.394 0.000 1.048 2200 K CA 1.789 57.482 56.287 -0.989 0.000 0.928 2200 K CB -0.196 31.777 32.500 -0.879 0.000 0.713 2200 K HN 0.648 nan 8.250 nan 0.000 0.442 2201 E N 0.597 120.639 120.200 -0.264 0.000 2.077 2201 E HA -0.189 4.194 4.350 0.055 0.000 0.193 2201 E C 2.159 178.689 176.600 -0.116 0.000 0.989 2201 E CA 1.216 57.526 56.400 -0.150 0.000 0.800 2201 E CB -0.111 29.520 29.700 -0.115 0.000 0.746 2201 E HN 0.278 nan 8.360 nan 0.000 0.452 2202 L N 0.702 121.853 121.223 -0.120 0.000 2.046 2202 L HA -0.204 4.169 4.340 0.055 0.000 0.208 2202 L C 2.683 179.514 176.870 -0.064 0.000 1.077 2202 L CA 1.084 55.876 54.840 -0.080 0.000 0.747 2202 L CB -0.280 41.736 42.059 -0.073 0.000 0.896 2202 L HN 0.047 nan 8.230 nan 0.000 0.432 2203 R N 0.821 121.279 120.500 -0.071 0.000 2.081 2203 R HA -0.123 4.250 4.340 0.055 0.000 0.235 2203 R C 2.125 178.410 176.300 -0.024 0.000 1.131 2203 R CA 1.742 57.829 56.100 -0.022 0.000 0.960 2203 R CB -0.761 29.562 30.300 0.037 0.000 0.856 2203 R HN 0.293 nan 8.270 nan 0.000 0.436 2204 A N 0.068 122.859 122.820 -0.049 0.000 2.019 2204 A HA 0.025 4.378 4.320 0.055 0.000 0.219 2204 A C 2.236 179.802 177.584 -0.030 0.000 1.164 2204 A CA 1.570 53.586 52.037 -0.035 0.000 0.644 2204 A CB -0.779 18.191 19.000 -0.050 0.000 0.805 2204 A HN 0.495 nan 8.150 nan 0.000 0.449 2205 A N -0.610 122.188 122.820 -0.036 0.000 2.119 2205 A HA 0.295 4.648 4.320 0.055 0.000 0.216 2205 A C 0.929 178.498 177.584 -0.026 0.000 1.152 2205 A CA 0.037 52.056 52.037 -0.030 0.000 0.708 2205 A CB -0.313 18.667 19.000 -0.034 0.000 0.805 2205 A HN 0.452 nan 8.150 nan 0.000 0.460 2206 I N 1.024 121.579 120.570 -0.025 0.000 2.471 2206 I HA 0.284 4.487 4.170 0.055 0.000 0.286 2206 I C 0.922 177.027 176.117 -0.020 0.000 1.079 2206 I CA -0.487 60.798 61.300 -0.025 0.000 1.398 2206 I CB 1.139 39.124 38.000 -0.026 0.000 1.403 2206 I HN 0.282 nan 8.210 nan 0.000 0.530 2207 A N 0.000 122.807 122.820 -0.022 0.000 2.254 2207 A HA 0.000 4.353 4.320 0.055 0.000 0.244 2207 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2207 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2207 A HN 0.000 nan 8.150 nan 0.000 0.486