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 3fyq_1_A DATA FIRST_RESID 1983 DATA SEQUENCE GTQACINAAH TVSGIIGDLD TTIXFATAGT LHSDXXXSFA DHREHILQTA DATA SEQUENCE KALVEDTKVL VTGAAGTQDQ LANAAQNAVS TITQLAEAVK RGACSLGSTQ DATA SEQUENCE PDSQVXVINA VKDVASALGD LINCTKLASX XXXXXXSXQD LKESARVXVL DATA SEQUENCE NVSSLLKTVK AVEDEHTRGT RAXEATVEAI SQEIRALEH 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 1983 G HA2 0.000 nan 3.960 nan 0.000 0.244 1983 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1983 G C 0.000 174.904 174.900 0.007 0.000 0.946 1983 G CA 0.000 45.104 45.100 0.006 0.000 0.502 1984 T N -0.710 113.847 114.554 0.006 0.000 2.962 1984 T HA 0.144 4.494 4.350 -0.000 0.000 0.270 1984 T C 2.482 177.188 174.700 0.011 0.000 1.088 1984 T CA 2.722 64.825 62.100 0.006 0.000 1.127 1984 T CB -0.580 68.290 68.868 0.004 0.000 0.883 1984 T HN 0.912 nan 8.240 nan 0.000 0.493 1985 Q N 1.367 121.175 119.800 0.014 0.000 2.079 1985 Q HA 0.314 4.654 4.340 -0.000 0.000 0.200 1985 Q C 2.704 178.720 176.000 0.028 0.000 0.974 1985 Q CA 1.800 57.616 55.803 0.022 0.000 0.840 1985 Q CB -1.352 27.397 28.738 0.019 0.000 0.898 1985 Q HN 0.850 nan 8.270 nan 0.000 0.430 1986 A N -0.111 122.721 122.820 0.021 0.000 1.972 1986 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 1986 A C 2.599 180.197 177.584 0.023 0.000 1.169 1986 A CA 1.482 53.532 52.037 0.022 0.000 0.635 1986 A CB -1.013 17.996 19.000 0.015 0.000 0.810 1986 A HN 0.748 nan 8.150 nan 0.000 0.446 1987 C N -0.743 118.566 119.300 0.014 0.000 2.429 1987 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 1987 C C 2.549 177.542 174.990 0.005 0.000 1.262 1987 C CA 0.925 59.946 59.018 0.006 0.000 1.733 1987 C CB -1.299 26.440 27.740 -0.001 0.000 2.010 1987 C HN 0.640 nan 8.230 nan 0.000 0.483 1988 I N 1.525 122.105 120.570 0.017 0.000 2.179 1988 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 1988 I C 2.117 178.291 176.117 0.094 0.000 1.088 1988 I CA 1.489 62.803 61.300 0.023 0.000 1.357 1988 I CB -0.601 37.428 38.000 0.049 0.000 1.051 1988 I HN 0.366 nan 8.210 nan 0.000 0.409 1989 N N 1.356 120.138 118.700 0.137 0.000 2.149 1989 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 1989 N C 1.877 177.466 175.510 0.132 0.000 1.019 1989 N CA 1.609 54.772 53.050 0.188 0.000 0.857 1989 N CB -0.594 37.947 38.487 0.090 0.000 0.997 1989 N HN 0.382 nan 8.380 nan 0.000 0.426 1990 A N 1.134 123.990 122.820 0.061 0.000 1.873 1990 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 1990 A C 2.398 179.990 177.584 0.013 0.000 1.193 1990 A CA 2.387 54.443 52.037 0.031 0.000 0.629 1990 A CB -1.198 17.809 19.000 0.011 0.000 0.826 1990 A HN 0.331 nan 8.150 nan 0.000 0.447 1991 A N -0.948 121.854 122.820 -0.031 0.000 1.917 1991 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 1991 A C 2.053 179.569 177.584 -0.113 0.000 1.182 1991 A CA 1.890 53.866 52.037 -0.102 0.000 0.633 1991 A CB -1.095 17.798 19.000 -0.180 0.000 0.819 1991 A HN 0.729 nan 8.150 nan 0.000 0.448 1992 H N -0.515 118.550 119.070 -0.008 0.000 2.321 1992 H HA -0.097 4.459 4.556 0.000 0.000 0.300 1992 H C 2.420 177.743 175.328 -0.010 0.000 1.087 1992 H CA 1.992 58.035 56.048 -0.008 0.000 1.319 1992 H CB -0.819 28.939 29.762 -0.006 0.000 1.379 1992 H HN 0.504 nan 8.280 nan 0.000 0.501 1993 T N 1.058 115.688 114.554 0.127 0.000 2.652 1993 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 1993 T C 2.477 177.194 174.700 0.029 0.000 1.039 1993 T CA 1.404 63.541 62.100 0.061 0.000 1.153 1993 T CB -0.592 68.302 68.868 0.044 0.000 0.863 1993 T HN 0.065 nan 8.240 nan 0.000 0.428 1994 V N 1.266 121.188 119.914 0.014 0.000 2.332 1994 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 1994 V C 2.770 178.858 176.094 -0.010 0.000 1.055 1994 V CA 1.848 64.144 62.300 -0.005 0.000 1.038 1994 V CB -0.842 30.972 31.823 -0.015 0.000 0.651 1994 V HN 0.437 nan 8.190 nan 0.000 0.450 1995 S N 0.162 115.856 115.700 -0.009 0.000 2.359 1995 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 1995 S C 2.064 176.663 174.600 -0.002 0.000 1.035 1995 S CA 1.607 59.801 58.200 -0.011 0.000 1.018 1995 S CB -0.727 62.466 63.200 -0.012 0.000 0.876 1995 S HN 0.715 nan 8.310 nan 0.000 0.448 1996 G N 1.095 109.904 108.800 0.014 0.000 2.422 1996 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 1996 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 1996 G C 1.346 176.241 174.900 -0.008 0.000 1.146 1996 G CA 0.713 45.817 45.100 0.007 0.000 0.769 1996 G HN 0.509 nan 8.290 nan 0.000 0.547 1997 I N 0.385 120.949 120.570 -0.009 0.000 2.179 1997 I HA -0.151 4.018 4.170 -0.000 0.000 0.242 1997 I C 2.652 178.751 176.117 -0.030 0.000 1.088 1997 I CA 0.863 62.152 61.300 -0.020 0.000 1.357 1997 I CB -0.181 37.809 38.000 -0.018 0.000 1.051 1997 I HN 0.145 nan 8.210 nan 0.000 0.409 1998 I N 0.605 121.158 120.570 -0.028 0.000 2.226 1998 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 1998 I C 2.672 178.763 176.117 -0.044 0.000 1.100 1998 I CA 1.663 62.942 61.300 -0.035 0.000 1.374 1998 I CB -0.870 37.112 38.000 -0.031 0.000 1.057 1998 I HN 0.272 nan 8.210 nan 0.000 0.413 1999 G N 0.275 109.053 108.800 -0.038 0.000 2.440 1999 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 1999 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 1999 G C 1.280 176.140 174.900 -0.067 0.000 1.154 1999 G CA 1.445 46.518 45.100 -0.046 0.000 0.767 1999 G HN 0.423 nan 8.290 nan 0.000 0.552 2000 D N -0.032 120.331 120.400 -0.061 0.000 2.144 2000 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 2000 D C 2.554 178.789 176.300 -0.109 0.000 0.978 2000 D CA 0.530 54.482 54.000 -0.079 0.000 0.833 2000 D CB -0.181 40.589 40.800 -0.050 0.000 0.961 2000 D HN 0.334 nan 8.370 nan 0.000 0.470 2001 L N 0.263 121.434 121.223 -0.087 0.000 2.046 2001 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 2001 L C 2.084 178.883 176.870 -0.118 0.000 1.077 2001 L CA 1.134 55.919 54.840 -0.092 0.000 0.747 2001 L CB -0.514 41.507 42.059 -0.065 0.000 0.896 2001 L HN 0.074 nan 8.230 nan 0.000 0.432 2002 D N -0.375 119.959 120.400 -0.109 0.000 2.123 2002 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 2002 D C 2.159 178.347 176.300 -0.186 0.000 0.992 2002 D CA 1.835 55.764 54.000 -0.117 0.000 0.833 2002 D CB -0.192 40.555 40.800 -0.088 0.000 0.954 2002 D HN 0.290 nan 8.370 nan 0.000 0.455 2003 T N 0.314 114.720 114.554 -0.246 0.000 2.746 2003 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 2003 T C 2.009 176.252 174.700 -0.761 0.000 1.039 2003 T CA 1.767 63.592 62.100 -0.457 0.000 1.142 2003 T CB -0.475 68.155 68.868 -0.396 0.000 0.866 2003 T HN 0.176 nan 8.240 nan 0.000 0.444 2004 T N 1.923 116.183 114.554 -0.489 0.000 2.746 2004 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 2004 T C 1.262 175.818 174.700 -0.240 0.000 1.039 2004 T CA 0.595 62.472 62.100 -0.371 0.000 1.142 2004 T CB -0.382 68.388 68.868 -0.165 0.000 0.866 2004 T HN 0.292 nan 8.240 nan 0.000 0.444 2008 A N 0.486 123.368 122.820 0.102 0.000 1.877 2008 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 2008 A C 2.063 179.655 177.584 0.013 0.000 1.186 2008 A CA 2.831 54.883 52.037 0.025 0.000 0.620 2008 A CB -1.285 17.714 19.000 -0.002 0.000 0.822 2008 A HN 0.368 nan 8.150 nan 0.000 0.443 2009 T N 0.292 114.857 114.554 0.017 0.000 2.759 2009 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 2009 T C 1.902 176.614 174.700 0.019 0.000 1.042 2009 T CA 1.516 63.623 62.100 0.012 0.000 1.140 2009 T CB -0.353 68.519 68.868 0.007 0.000 0.864 2009 T HN 0.583 nan 8.240 nan 0.000 0.455 2010 A N 0.283 123.126 122.820 0.039 0.000 2.235 2010 A HA 0.489 4.809 4.320 -0.000 0.000 0.208 2010 A C 1.845 179.434 177.584 0.007 0.000 1.172 2010 A CA 0.775 52.832 52.037 0.033 0.000 0.786 2010 A CB -0.908 18.127 19.000 0.059 0.000 0.804 2010 A HN 0.730 nan 8.150 nan 0.000 0.479 2011 G N -0.761 108.032 108.800 -0.011 0.000 2.160 2011 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 2011 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 2011 G C 0.744 175.569 174.900 -0.125 0.000 1.008 2011 G CA 1.375 46.454 45.100 -0.035 0.000 0.724 2011 G HN 1.441 nan 8.290 nan 0.000 0.514 2012 T N -2.871 111.575 114.554 -0.180 0.000 3.085 2012 T HA 0.538 4.888 4.350 -0.000 0.000 0.264 2012 T C 0.685 175.071 174.700 -0.524 0.000 1.019 2012 T CA 0.160 62.035 62.100 -0.376 0.000 0.910 2012 T CB 0.495 69.255 68.868 -0.179 0.000 1.059 2012 T HN 0.700 nan 8.240 nan 0.000 0.542 2013 L N 3.294 124.316 121.223 -0.336 0.000 2.328 2013 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 2013 L C -0.647 176.082 176.870 -0.234 0.000 1.111 2013 L CA -0.552 54.177 54.840 -0.184 0.000 0.909 2013 L CB -0.633 41.418 42.059 -0.014 0.000 1.277 2013 L HN 0.312 nan 8.230 nan 0.000 0.433 2014 H N 0.750 119.835 119.070 0.024 0.000 2.488 2014 H HA 0.493 5.049 4.556 -0.000 0.000 0.347 2014 H C 0.346 175.690 175.328 0.026 0.000 1.174 2014 H CA -0.619 55.441 56.048 0.020 0.000 1.307 2014 H CB 0.911 30.677 29.762 0.007 0.000 1.517 2014 H HN 0.543 nan 8.280 nan 0.000 0.554 2015 S N 0.740 116.539 115.700 0.165 0.000 2.562 2015 S HA 0.377 4.847 4.470 -0.000 0.000 0.281 2015 S C 0.342 175.001 174.600 0.099 0.000 1.333 2015 S CA -0.148 58.119 58.200 0.111 0.000 1.052 2015 S CB 0.594 63.855 63.200 0.103 0.000 0.884 2015 S HN 0.786 nan 8.310 nan 0.000 0.506 2021 F N 1.994 121.993 119.950 0.083 0.000 2.126 2021 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 2021 F C 2.613 178.445 175.800 0.053 0.000 1.096 2021 F CA 2.431 60.467 58.000 0.060 0.000 1.255 2021 F CB -0.829 38.114 39.000 -0.094 0.000 0.997 2021 F HN 0.899 nan 8.300 nan 0.000 0.479 2022 A N 0.099 122.967 122.820 0.080 0.000 1.917 2022 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 2022 A C 2.059 179.556 177.584 -0.145 0.000 1.182 2022 A CA 2.181 54.209 52.037 -0.015 0.000 0.633 2022 A CB -1.088 17.939 19.000 0.044 0.000 0.819 2022 A HN 0.455 nan 8.150 nan 0.000 0.448 2023 D N -0.772 119.496 120.400 -0.219 0.000 2.104 2023 D HA -0.158 4.481 4.640 -0.000 0.000 0.194 2023 D C 1.764 177.865 176.300 -0.331 0.000 0.994 2023 D CA 1.643 55.450 54.000 -0.321 0.000 0.830 2023 D CB -0.576 39.929 40.800 -0.492 0.000 0.959 2023 D HN 0.634 nan 8.370 nan 0.000 0.452 2024 H N 0.240 119.199 119.070 -0.185 0.000 2.395 2024 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 2024 H C 2.216 177.345 175.328 -0.330 0.000 1.070 2024 H CA 0.585 56.500 56.048 -0.222 0.000 1.356 2024 H CB 0.014 29.622 29.762 -0.258 0.000 1.401 2024 H HN 0.092 nan 8.280 nan 0.000 0.524 2025 R N 1.710 121.931 120.500 -0.466 0.000 2.096 2025 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 2025 R C 2.046 178.272 176.300 -0.123 0.000 1.139 2025 R CA 1.732 57.609 56.100 -0.372 0.000 0.952 2025 R CB -0.233 29.866 30.300 -0.336 0.000 0.854 2025 R HN 0.475 nan 8.270 nan 0.000 0.436 2026 E N -0.554 119.598 120.200 -0.081 0.000 2.058 2026 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 2026 E C 2.049 178.679 176.600 0.050 0.000 0.997 2026 E CA 1.577 57.967 56.400 -0.016 0.000 0.801 2026 E CB -0.342 29.342 29.700 -0.027 0.000 0.746 2026 E HN 0.586 nan 8.360 nan 0.000 0.450 2027 H N -0.101 118.930 119.070 -0.065 0.000 2.321 2027 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 2027 H C 2.350 177.660 175.328 -0.029 0.000 1.087 2027 H CA 1.483 57.511 56.048 -0.034 0.000 1.319 2027 H CB 0.026 29.783 29.762 -0.008 0.000 1.379 2027 H HN 0.196 nan 8.280 nan 0.000 0.501 2028 I N 0.787 121.328 120.570 -0.049 0.000 2.118 2028 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 2028 I C 2.436 178.528 176.117 -0.042 0.000 1.070 2028 I CA 1.200 62.441 61.300 -0.097 0.000 1.327 2028 I CB -0.252 37.696 38.000 -0.087 0.000 1.034 2028 I HN 0.293 nan 8.210 nan 0.000 0.405 2029 L N -0.284 120.930 121.223 -0.014 0.000 2.046 2029 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 2029 L C 2.630 179.506 176.870 0.011 0.000 1.077 2029 L CA 1.426 56.267 54.840 0.001 0.000 0.747 2029 L CB -0.790 41.274 42.059 0.008 0.000 0.896 2029 L HN 0.309 nan 8.230 nan 0.000 0.432 2030 Q N -0.362 119.456 119.800 0.030 0.000 2.084 2030 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 2030 Q C 2.245 178.265 176.000 0.034 0.000 0.978 2030 Q CA 2.187 58.014 55.803 0.041 0.000 0.844 2030 Q CB -0.182 28.599 28.738 0.070 0.000 0.898 2030 Q HN 0.505 nan 8.270 nan 0.000 0.426 2031 T N 0.556 115.125 114.554 0.024 0.000 2.821 2031 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 2031 T C 1.866 176.556 174.700 -0.016 0.000 1.046 2031 T CA 1.026 63.122 62.100 -0.006 0.000 1.139 2031 T CB -0.246 68.578 68.868 -0.073 0.000 0.871 2031 T HN 0.368 nan 8.240 nan 0.000 0.454 2032 A N 1.920 124.729 122.820 -0.019 0.000 1.877 2032 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 2032 A C 2.274 179.856 177.584 -0.004 0.000 1.186 2032 A CA 1.740 53.769 52.037 -0.014 0.000 0.620 2032 A CB -0.487 18.507 19.000 -0.011 0.000 0.822 2032 A HN 0.410 nan 8.150 nan 0.000 0.443 2033 K N -0.176 120.225 120.400 0.002 0.000 2.057 2033 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 2033 K C 2.204 178.807 176.600 0.005 0.000 1.049 2033 K CA 1.232 57.522 56.287 0.005 0.000 0.931 2033 K CB -0.364 32.141 32.500 0.008 0.000 0.714 2033 K HN 0.451 nan 8.250 nan 0.000 0.440 2034 A N 0.766 123.590 122.820 0.006 0.000 1.940 2034 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 2034 A C 2.016 179.601 177.584 0.002 0.000 1.176 2034 A CA 1.228 53.269 52.037 0.006 0.000 0.631 2034 A CB -0.512 18.495 19.000 0.012 0.000 0.814 2034 A HN 0.199 nan 8.150 nan 0.000 0.446 2035 L N -0.196 121.026 121.223 -0.002 0.000 2.131 2035 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 2035 L C 2.443 179.311 176.870 -0.003 0.000 1.092 2035 L CA 1.491 56.328 54.840 -0.005 0.000 0.759 2035 L CB -0.455 41.599 42.059 -0.009 0.000 0.903 2035 L HN 0.203 nan 8.230 nan 0.000 0.435 2036 V N -0.847 119.066 119.914 -0.002 0.000 2.358 2036 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 2036 V C 2.529 178.623 176.094 0.000 0.000 1.047 2036 V CA 1.414 63.714 62.300 -0.001 0.000 1.035 2036 V CB -0.572 31.251 31.823 0.000 0.000 0.658 2036 V HN 0.393 nan 8.190 nan 0.000 0.452 2037 E N 0.180 120.380 120.200 0.001 0.000 2.110 2037 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 2037 E C 1.987 178.588 176.600 0.001 0.000 0.988 2037 E CA 1.333 57.734 56.400 0.002 0.000 0.804 2037 E CB -0.445 29.256 29.700 0.003 0.000 0.745 2037 E HN 0.588 nan 8.360 nan 0.000 0.458 2038 D N 0.039 120.439 120.400 0.001 0.000 2.144 2038 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 2038 D C 1.861 178.160 176.300 -0.001 0.000 0.984 2038 D CA 1.251 55.252 54.000 0.000 0.000 0.834 2038 D CB -0.397 40.403 40.800 -0.001 0.000 0.955 2038 D HN 0.132 nan 8.370 nan 0.000 0.465 2039 T N 0.998 115.551 114.554 -0.002 0.000 2.674 2039 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 2039 T C 1.871 176.569 174.700 -0.002 0.000 1.039 2039 T CA 1.190 63.288 62.100 -0.003 0.000 1.150 2039 T CB -0.070 68.796 68.868 -0.003 0.000 0.864 2039 T HN 0.190 nan 8.240 nan 0.000 0.427 2040 K N 0.458 120.857 120.400 -0.001 0.000 2.044 2040 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 2040 K C 2.300 178.900 176.600 -0.000 0.000 1.049 2040 K CA 1.307 57.593 56.287 -0.001 0.000 0.927 2040 K CB -0.554 31.946 32.500 0.000 0.000 0.713 2040 K HN 0.169 nan 8.250 nan 0.000 0.443 2041 V N 1.728 121.642 119.914 -0.000 0.000 2.453 2041 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 2041 V C 2.243 178.337 176.094 -0.000 0.000 1.048 2041 V CA 1.327 63.627 62.300 0.000 0.000 1.049 2041 V CB -0.398 31.425 31.823 0.001 0.000 0.672 2041 V HN 0.271 nan 8.190 nan 0.000 0.457 2042 L N -0.420 120.802 121.223 -0.001 0.000 2.013 2042 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 2042 L C 2.490 179.359 176.870 -0.002 0.000 1.073 2042 L CA 1.446 56.285 54.840 -0.002 0.000 0.753 2042 L CB -0.585 41.472 42.059 -0.003 0.000 0.890 2042 L HN 0.196 nan 8.230 nan 0.000 0.432 2043 V N -0.287 119.626 119.914 -0.002 0.000 2.343 2043 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 2043 V C 2.696 178.789 176.094 -0.002 0.000 1.051 2043 V CA 2.315 64.614 62.300 -0.002 0.000 1.036 2043 V CB -0.884 30.937 31.823 -0.002 0.000 0.654 2043 V HN 0.706 nan 8.190 nan 0.000 0.451 2044 T N -1.512 113.042 114.554 -0.001 0.000 2.867 2044 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 2044 T C 1.945 176.645 174.700 -0.000 0.000 1.057 2044 T CA 1.332 63.432 62.100 -0.001 0.000 1.136 2044 T CB -0.766 68.102 68.868 -0.000 0.000 0.874 2044 T HN 0.477 nan 8.240 nan 0.000 0.466 2045 G N 1.017 109.817 108.800 -0.000 0.000 2.470 2045 G HA2 0.092 4.052 3.960 -0.000 0.000 0.220 2045 G HA3 0.092 4.052 3.960 -0.000 0.000 0.220 2045 G C 1.755 176.655 174.900 -0.001 0.000 1.121 2045 G CA 0.621 45.721 45.100 -0.000 0.000 0.766 2045 G HN 0.742 nan 8.290 nan 0.000 0.553 2046 A N 0.703 123.522 122.820 -0.001 0.000 1.968 2046 A HA 0.435 4.755 4.320 -0.000 0.000 0.217 2046 A C 2.525 180.108 177.584 -0.001 0.000 1.169 2046 A CA 1.783 53.819 52.037 -0.002 0.000 0.638 2046 A CB -0.285 18.713 19.000 -0.002 0.000 0.812 2046 A HN 0.685 nan 8.150 nan 0.000 0.446 2047 A N -0.918 121.902 122.820 -0.001 0.000 2.275 2047 A HA 0.514 4.834 4.320 -0.000 0.000 0.212 2047 A C 1.289 178.873 177.584 -0.000 0.000 1.201 2047 A CA 0.794 52.831 52.037 -0.001 0.000 0.843 2047 A CB -0.480 18.520 19.000 -0.001 0.000 0.873 2047 A HN 0.635 nan 8.150 nan 0.000 0.492 2048 G N -0.789 108.011 108.800 0.000 0.000 2.828 2048 G HA2 0.460 4.420 3.960 -0.000 0.000 0.244 2048 G HA3 0.460 4.420 3.960 -0.000 0.000 0.244 2048 G C 0.289 175.189 174.900 0.001 0.000 1.365 2048 G CA 0.315 45.415 45.100 0.000 0.000 1.041 2048 G HN 0.421 nan 8.290 nan 0.000 0.560 2049 T N -1.986 112.569 114.554 0.001 0.000 2.828 2049 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 2049 T C 1.179 175.880 174.700 0.002 0.000 1.019 2049 T CA -0.250 61.851 62.100 0.001 0.000 1.031 2049 T CB 1.323 70.192 68.868 0.001 0.000 1.001 2049 T HN 0.307 nan 8.240 nan 0.000 0.531 2050 Q N 0.607 120.408 119.800 0.002 0.000 2.152 2050 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 2050 Q C 1.782 177.784 176.000 0.003 0.000 0.985 2050 Q CA 1.832 57.636 55.803 0.002 0.000 0.863 2050 Q CB -0.389 28.351 28.738 0.003 0.000 0.904 2050 Q HN 0.734 nan 8.270 nan 0.000 0.422 2051 D N 0.181 120.583 120.400 0.003 0.000 2.149 2051 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 2051 D C 1.942 178.243 176.300 0.003 0.000 0.972 2051 D CA 0.628 54.630 54.000 0.003 0.000 0.835 2051 D CB 0.004 40.805 40.800 0.002 0.000 0.966 2051 D HN 0.350 nan 8.370 nan 0.000 0.476 2052 Q N 0.070 119.871 119.800 0.002 0.000 2.096 2052 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 2052 Q C 2.205 178.206 176.000 0.002 0.000 0.982 2052 Q CA 0.747 56.551 55.803 0.002 0.000 0.850 2052 Q CB -0.062 28.677 28.738 0.001 0.000 0.901 2052 Q HN 0.158 nan 8.270 nan 0.000 0.422 2053 L N 0.353 121.577 121.223 0.002 0.000 2.056 2053 L HA -0.065 4.274 4.340 -0.000 0.000 0.207 2053 L C 2.113 178.985 176.870 0.003 0.000 1.078 2053 L CA 2.002 56.843 54.840 0.002 0.000 0.749 2053 L CB -0.796 41.264 42.059 0.002 0.000 0.901 2053 L HN 0.099 nan 8.230 nan 0.000 0.433 2054 A N -0.367 122.455 122.820 0.004 0.000 1.902 2054 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 2054 A C 2.072 179.659 177.584 0.005 0.000 1.181 2054 A CA 1.806 53.846 52.037 0.006 0.000 0.623 2054 A CB -0.793 18.210 19.000 0.006 0.000 0.818 2054 A HN 0.581 nan 8.150 nan 0.000 0.443 2055 N N 0.547 119.250 118.700 0.004 0.000 2.166 2055 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 2055 N C 1.830 177.342 175.510 0.004 0.000 1.019 2055 N CA 1.589 54.642 53.050 0.004 0.000 0.856 2055 N CB -0.603 37.886 38.487 0.004 0.000 0.993 2055 N HN 0.476 nan 8.380 nan 0.000 0.426 2056 A N 0.722 123.544 122.820 0.003 0.000 1.933 2056 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 2056 A C 2.322 179.907 177.584 0.002 0.000 1.175 2056 A CA 1.837 53.875 52.037 0.002 0.000 0.628 2056 A CB -0.726 18.275 19.000 0.001 0.000 0.814 2056 A HN 0.316 nan 8.150 nan 0.000 0.444 2057 A N -0.923 121.899 122.820 0.003 0.000 1.897 2057 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 2057 A C 2.115 179.702 177.584 0.005 0.000 1.181 2057 A CA 1.590 53.629 52.037 0.004 0.000 0.620 2057 A CB -0.472 18.532 19.000 0.005 0.000 0.821 2057 A HN 0.608 nan 8.150 nan 0.000 0.443 2058 Q N -0.267 119.537 119.800 0.007 0.000 2.079 2058 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 2058 Q C 1.901 177.905 176.000 0.007 0.000 0.974 2058 Q CA 1.510 57.318 55.803 0.008 0.000 0.840 2058 Q CB -0.148 28.594 28.738 0.008 0.000 0.898 2058 Q HN 0.620 nan 8.270 nan 0.000 0.430 2059 N N 0.525 119.228 118.700 0.005 0.000 2.058 2059 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 2059 N C 1.596 177.108 175.510 0.004 0.000 1.037 2059 N CA 1.528 54.581 53.050 0.005 0.000 0.848 2059 N CB -0.495 37.995 38.487 0.005 0.000 1.021 2059 N HN 0.252 nan 8.380 nan 0.000 0.422 2060 A N 0.646 123.467 122.820 0.002 0.000 1.933 2060 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 2060 A C 2.522 180.105 177.584 -0.002 0.000 1.175 2060 A CA 1.160 53.197 52.037 -0.001 0.000 0.628 2060 A CB -0.759 18.240 19.000 -0.003 0.000 0.814 2060 A HN 0.114 nan 8.150 nan 0.000 0.444 2061 V N -0.057 119.858 119.914 0.001 0.000 2.295 2061 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 2061 V C 2.816 178.911 176.094 0.002 0.000 1.049 2061 V CA 2.384 64.685 62.300 0.002 0.000 1.024 2061 V CB -0.717 31.111 31.823 0.008 0.000 0.648 2061 V HN 0.587 nan 8.190 nan 0.000 0.447 2062 S N -0.401 115.301 115.700 0.004 0.000 2.368 2062 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 2062 S C 2.051 176.652 174.600 0.002 0.000 1.030 2062 S CA 1.987 60.190 58.200 0.006 0.000 0.999 2062 S CB -0.467 62.739 63.200 0.010 0.000 0.844 2062 S HN 0.694 nan 8.310 nan 0.000 0.459 2063 T N 2.117 116.672 114.554 0.000 0.000 2.708 2063 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 2063 T C 1.780 176.469 174.700 -0.019 0.000 1.037 2063 T CA 1.117 63.214 62.100 -0.005 0.000 1.146 2063 T CB -0.359 68.507 68.868 -0.003 0.000 0.865 2063 T HN 0.257 nan 8.240 nan 0.000 0.435 2064 I N 1.267 121.827 120.570 -0.017 0.000 2.394 2064 I HA -0.101 4.068 4.170 -0.000 0.000 0.251 2064 I C 2.265 178.364 176.117 -0.029 0.000 1.136 2064 I CA 1.281 62.566 61.300 -0.025 0.000 1.425 2064 I CB -0.684 37.304 38.000 -0.019 0.000 1.079 2064 I HN 0.155 nan 8.210 nan 0.000 0.425 2065 T N 0.324 114.866 114.554 -0.020 0.000 2.684 2065 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 2065 T C 1.821 176.504 174.700 -0.029 0.000 1.036 2065 T CA 1.873 63.962 62.100 -0.018 0.000 1.148 2065 T CB -0.252 68.613 68.868 -0.005 0.000 0.863 2065 T HN 0.480 nan 8.240 nan 0.000 0.436 2066 Q N 0.089 119.871 119.800 -0.030 0.000 2.084 2066 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 2066 Q C 2.368 178.286 176.000 -0.136 0.000 0.978 2066 Q CA 1.018 56.790 55.803 -0.052 0.000 0.844 2066 Q CB -0.351 28.378 28.738 -0.015 0.000 0.898 2066 Q HN 0.301 nan 8.270 nan 0.000 0.426 2067 L N 0.734 121.886 121.223 -0.119 0.000 2.017 2067 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 2067 L C 2.166 178.966 176.870 -0.116 0.000 1.073 2067 L CA 2.115 56.872 54.840 -0.138 0.000 0.745 2067 L CB -0.837 41.172 42.059 -0.084 0.000 0.894 2067 L HN 0.137 nan 8.230 nan 0.000 0.432 2068 A N -0.728 122.044 122.820 -0.079 0.000 1.877 2068 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 2068 A C 2.131 179.673 177.584 -0.071 0.000 1.186 2068 A CA 1.820 53.819 52.037 -0.064 0.000 0.620 2068 A CB -0.681 18.291 19.000 -0.047 0.000 0.822 2068 A HN 0.613 nan 8.150 nan 0.000 0.443 2069 E N -0.170 119.988 120.200 -0.070 0.000 2.085 2069 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 2069 E C 2.259 178.801 176.600 -0.098 0.000 0.994 2069 E CA 1.060 57.422 56.400 -0.063 0.000 0.801 2069 E CB -0.309 29.373 29.700 -0.029 0.000 0.743 2069 E HN 0.628 nan 8.360 nan 0.000 0.453 2070 A N 0.850 123.574 122.820 -0.161 0.000 1.930 2070 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 2070 A C 2.462 179.950 177.584 -0.159 0.000 1.175 2070 A CA 0.979 52.897 52.037 -0.198 0.000 0.627 2070 A CB -0.434 18.298 19.000 -0.446 0.000 0.815 2070 A HN 0.122 nan 8.150 nan 0.000 0.443 2071 V N 0.079 119.920 119.914 -0.121 0.000 2.548 2071 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 2071 V C 2.338 178.396 176.094 -0.058 0.000 1.055 2071 V CA 2.108 64.367 62.300 -0.069 0.000 1.065 2071 V CB -0.596 31.204 31.823 -0.039 0.000 0.681 2071 V HN 0.531 nan 8.190 nan 0.000 0.462 2072 K N -0.124 120.230 120.400 -0.077 0.000 2.097 2072 K HA -0.107 4.212 4.320 -0.000 0.000 0.205 2072 K C 2.406 178.944 176.600 -0.103 0.000 1.050 2072 K CA 1.183 57.430 56.287 -0.066 0.000 0.938 2072 K CB -0.192 32.276 32.500 -0.053 0.000 0.718 2072 K HN 0.377 nan 8.250 nan 0.000 0.442 2073 R N 0.019 120.396 120.500 -0.204 0.000 2.075 2073 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 2073 R C 2.506 178.523 176.300 -0.472 0.000 1.126 2073 R CA 1.339 57.198 56.100 -0.401 0.000 0.963 2073 R CB -0.450 29.471 30.300 -0.632 0.000 0.858 2073 R HN 0.302 nan 8.270 nan 0.000 0.435 2074 G N 0.700 109.295 108.800 -0.341 0.000 2.418 2074 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 2074 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 2074 G C 1.538 176.582 174.900 0.239 0.000 1.158 2074 G CA 0.813 45.916 45.100 0.005 0.000 0.771 2074 G HN 0.405 nan 8.290 nan 0.000 0.545 2075 A N 0.146 123.030 122.820 0.106 0.000 1.877 2075 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 2075 A C 2.579 180.182 177.584 0.032 0.000 1.186 2075 A CA 1.789 53.865 52.037 0.065 0.000 0.620 2075 A CB -1.061 17.954 19.000 0.024 0.000 0.822 2075 A HN 0.420 nan 8.150 nan 0.000 0.443 2076 C N 0.150 119.458 119.300 0.012 0.000 2.413 2076 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 2076 C C 3.372 178.395 174.990 0.056 0.000 1.265 2076 C CA 1.519 60.551 59.018 0.024 0.000 1.752 2076 C CB -1.336 26.410 27.740 0.011 0.000 1.998 2076 C HN 0.801 nan 8.230 nan 0.000 0.489 2077 S N 0.488 116.239 115.700 0.086 0.000 2.453 2077 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 2077 S C 1.605 176.245 174.600 0.067 0.000 1.005 2077 S CA 1.010 59.293 58.200 0.139 0.000 0.949 2077 S CB -0.613 62.750 63.200 0.271 0.000 0.774 2077 S HN 0.657 nan 8.310 nan 0.000 0.510 2078 L N 1.212 122.428 121.223 -0.011 0.000 2.109 2078 L HA 0.223 4.563 4.340 -0.000 0.000 0.207 2078 L C 1.603 178.454 176.870 -0.032 0.000 1.086 2078 L CA 0.647 55.383 54.840 -0.173 0.000 0.760 2078 L CB -1.346 40.564 42.059 -0.249 0.000 0.910 2078 L HN 0.693 nan 8.230 nan 0.000 0.437 2079 G N -0.670 108.138 108.800 0.013 0.000 2.746 2079 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.685 2079 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.685 2079 G C 0.505 175.429 174.900 0.040 0.000 1.350 2079 G CA -0.143 44.991 45.100 0.056 0.000 0.837 2079 G HN 0.245 nan 8.290 nan 0.000 0.564 2080 S N -1.558 114.185 115.700 0.070 0.000 2.561 2080 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 2080 S C 2.213 176.843 174.600 0.050 0.000 0.977 2080 S CA 1.877 60.096 58.200 0.031 0.000 0.926 2080 S CB -0.163 63.047 63.200 0.017 0.000 0.769 2080 S HN 2.192 nan 8.310 nan 0.000 0.533 2081 T N -0.968 113.624 114.554 0.062 0.000 3.118 2081 T HA 0.119 4.469 4.350 -0.000 0.000 0.260 2081 T C 0.817 175.533 174.700 0.027 0.000 1.139 2081 T CA 0.171 62.298 62.100 0.046 0.000 1.085 2081 T CB -0.373 68.525 68.868 0.050 0.000 0.934 2081 T HN 0.522 nan 8.240 nan 0.000 0.518 2082 Q N 1.218 121.027 119.800 0.016 0.000 2.628 2082 Q HA 0.242 4.582 4.340 -0.000 0.000 0.397 2082 Q C -1.930 174.060 176.000 -0.018 0.000 0.916 2082 Q CA -1.919 53.882 55.803 -0.004 0.000 1.071 2082 Q CB 1.558 30.286 28.738 -0.017 0.000 1.367 2082 Q HN 0.375 nan 8.270 nan 0.000 0.404 2083 P HA -0.184 nan 4.420 nan 0.000 0.218 2083 P C 0.402 177.691 177.300 -0.018 0.000 1.149 2083 P CA 1.148 64.239 63.100 -0.014 0.000 0.817 2083 P CB 0.419 32.115 31.700 -0.007 0.000 0.785 2084 D N -0.186 120.204 120.400 -0.016 0.000 2.144 2084 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 2084 D C 2.070 178.354 176.300 -0.027 0.000 0.984 2084 D CA 1.124 55.113 54.000 -0.018 0.000 0.834 2084 D CB -0.201 40.590 40.800 -0.015 0.000 0.955 2084 D HN 0.165 nan 8.370 nan 0.000 0.465 2085 S N 0.897 116.573 115.700 -0.040 0.000 2.368 2085 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 2085 S C 1.993 176.558 174.600 -0.058 0.000 1.029 2085 S CA 0.771 58.933 58.200 -0.064 0.000 0.988 2085 S CB -0.120 63.016 63.200 -0.107 0.000 0.838 2085 S HN 0.329 nan 8.310 nan 0.000 0.462 2086 Q N 0.634 120.405 119.800 -0.049 0.000 2.030 2086 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 2086 Q C 1.039 177.026 176.000 -0.021 0.000 0.986 2086 Q CA 0.904 56.689 55.803 -0.030 0.000 0.843 2086 Q CB -0.452 28.271 28.738 -0.025 0.000 0.904 2086 Q HN 0.299 nan 8.270 nan 0.000 0.420 2090 I N 1.235 121.803 120.570 -0.003 0.000 2.202 2090 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 2090 I C 2.223 178.327 176.117 -0.023 0.000 1.091 2090 I CA 1.877 63.166 61.300 -0.018 0.000 1.368 2090 I CB -0.415 37.566 38.000 -0.031 0.000 1.058 2090 I HN 0.377 nan 8.210 nan 0.000 0.410 2091 N N 1.114 119.801 118.700 -0.021 0.000 2.149 2091 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 2091 N C 1.895 177.395 175.510 -0.016 0.000 1.019 2091 N CA 1.711 54.748 53.050 -0.022 0.000 0.857 2091 N CB -0.144 38.331 38.487 -0.019 0.000 0.997 2091 N HN 0.382 nan 8.380 nan 0.000 0.426 2092 A N 0.721 123.536 122.820 -0.009 0.000 1.902 2092 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 2092 A C 2.444 180.022 177.584 -0.010 0.000 1.181 2092 A CA 1.942 53.976 52.037 -0.005 0.000 0.623 2092 A CB -0.783 18.220 19.000 0.005 0.000 0.818 2092 A HN 0.224 nan 8.150 nan 0.000 0.443 2093 V N -1.822 118.085 119.914 -0.013 0.000 2.548 2093 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 2093 V C 2.196 178.275 176.094 -0.025 0.000 1.055 2093 V CA 2.240 64.528 62.300 -0.020 0.000 1.065 2093 V CB -0.967 30.839 31.823 -0.028 0.000 0.681 2093 V HN 0.529 nan 8.190 nan 0.000 0.462 2094 K N 0.463 120.847 120.400 -0.027 0.000 2.063 2094 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 2094 K C 1.913 178.499 176.600 -0.024 0.000 1.048 2094 K CA 2.251 58.521 56.287 -0.029 0.000 0.928 2094 K CB -0.335 32.145 32.500 -0.034 0.000 0.713 2094 K HN 0.524 nan 8.250 nan 0.000 0.442 2095 D N 0.085 120.473 120.400 -0.020 0.000 2.144 2095 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 2095 D C 1.914 178.204 176.300 -0.016 0.000 0.984 2095 D CA 0.994 54.983 54.000 -0.017 0.000 0.834 2095 D CB -0.183 40.608 40.800 -0.013 0.000 0.955 2095 D HN 0.039 nan 8.370 nan 0.000 0.465 2096 V N 1.366 121.270 119.914 -0.016 0.000 2.343 2096 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 2096 V C 2.529 178.612 176.094 -0.018 0.000 1.051 2096 V CA 1.792 64.083 62.300 -0.016 0.000 1.036 2096 V CB -0.829 30.985 31.823 -0.016 0.000 0.654 2096 V HN 0.187 nan 8.190 nan 0.000 0.451 2097 A N -0.284 122.523 122.820 -0.021 0.000 1.883 2097 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 2097 A C 2.500 180.071 177.584 -0.021 0.000 1.186 2097 A CA 2.360 54.383 52.037 -0.022 0.000 0.624 2097 A CB -0.834 18.151 19.000 -0.025 0.000 0.822 2097 A HN 0.505 nan 8.150 nan 0.000 0.444 2098 S N -0.116 115.571 115.700 -0.022 0.000 2.359 2098 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 2098 S C 2.310 176.898 174.600 -0.020 0.000 1.035 2098 S CA 1.430 59.617 58.200 -0.022 0.000 1.018 2098 S CB -0.556 62.631 63.200 -0.021 0.000 0.876 2098 S HN 0.834 nan 8.310 nan 0.000 0.448 2099 A N 1.008 123.818 122.820 -0.017 0.000 1.933 2099 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 2099 A C 2.120 179.695 177.584 -0.015 0.000 1.175 2099 A CA 1.330 53.358 52.037 -0.015 0.000 0.628 2099 A CB -0.611 18.381 19.000 -0.013 0.000 0.814 2099 A HN 0.417 nan 8.150 nan 0.000 0.444 2100 L N 0.070 121.283 121.223 -0.016 0.000 2.027 2100 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 2100 L C 2.410 179.270 176.870 -0.017 0.000 1.074 2100 L CA 2.333 57.164 54.840 -0.015 0.000 0.745 2100 L CB -1.159 40.892 42.059 -0.014 0.000 0.898 2100 L HN 0.286 nan 8.230 nan 0.000 0.433 2101 G N -0.984 107.803 108.800 -0.021 0.000 2.469 2101 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 2101 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 2101 G C 1.329 176.213 174.900 -0.027 0.000 1.150 2101 G CA 1.121 46.205 45.100 -0.026 0.000 0.763 2101 G HN 0.509 nan 8.290 nan 0.000 0.561 2102 D N -0.235 120.151 120.400 -0.023 0.000 2.097 2102 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 2102 D C 2.369 178.659 176.300 -0.018 0.000 0.984 2102 D CA 0.736 54.723 54.000 -0.021 0.000 0.826 2102 D CB -0.291 40.498 40.800 -0.018 0.000 0.973 2102 D HN 0.158 nan 8.370 nan 0.000 0.460 2103 L N 0.438 121.652 121.223 -0.015 0.000 2.012 2103 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 2103 L C 2.159 179.022 176.870 -0.013 0.000 1.073 2103 L CA 1.580 56.413 54.840 -0.012 0.000 0.748 2103 L CB -0.592 41.461 42.059 -0.010 0.000 0.891 2103 L HN 0.190 nan 8.230 nan 0.000 0.431 2104 I N -0.280 120.281 120.570 -0.014 0.000 2.226 2104 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 2104 I C 2.289 178.396 176.117 -0.016 0.000 1.100 2104 I CA 1.675 62.966 61.300 -0.014 0.000 1.374 2104 I CB -0.454 37.537 38.000 -0.015 0.000 1.057 2104 I HN 0.468 nan 8.210 nan 0.000 0.413 2105 N N 0.517 119.204 118.700 -0.022 0.000 2.120 2105 N HA -0.181 4.558 4.740 -0.000 0.000 0.188 2105 N C 1.886 177.386 175.510 -0.017 0.000 1.024 2105 N CA 1.705 54.740 53.050 -0.024 0.000 0.852 2105 N CB -0.205 38.264 38.487 -0.030 0.000 1.003 2105 N HN 0.290 nan 8.380 nan 0.000 0.424 2106 C N -0.591 118.700 119.300 -0.015 0.000 2.425 2106 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 2106 C C 2.568 177.552 174.990 -0.009 0.000 1.280 2106 C CA 1.261 60.272 59.018 -0.012 0.000 1.744 2106 C CB -1.401 26.332 27.740 -0.010 0.000 1.989 2106 C HN 0.571 nan 8.230 nan 0.000 0.491 2107 T N 0.285 114.833 114.554 -0.009 0.000 2.777 2107 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 2107 T C 1.922 176.619 174.700 -0.006 0.000 1.040 2107 T CA 1.294 63.390 62.100 -0.007 0.000 1.141 2107 T CB -0.210 68.655 68.868 -0.006 0.000 0.868 2107 T HN 0.595 nan 8.240 nan 0.000 0.444 2108 K N 0.787 121.183 120.400 -0.007 0.000 2.044 2108 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 2108 K C 2.140 178.736 176.600 -0.006 0.000 1.049 2108 K CA 1.313 57.596 56.287 -0.007 0.000 0.927 2108 K CB -0.279 32.215 32.500 -0.010 0.000 0.713 2108 K HN 0.302 nan 8.250 nan 0.000 0.443 2109 L N -0.157 121.061 121.223 -0.008 0.000 2.240 2109 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 2109 L C 2.428 179.294 176.870 -0.005 0.000 1.106 2109 L CA 0.744 55.579 54.840 -0.007 0.000 0.793 2109 L CB -0.304 41.750 42.059 -0.009 0.000 0.927 2109 L HN 0.232 nan 8.230 nan 0.000 0.446 2110 A N -0.754 122.063 122.820 -0.005 0.000 2.119 2110 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 2110 A C 1.678 179.260 177.584 -0.003 0.000 1.152 2110 A CA 0.558 52.593 52.037 -0.004 0.000 0.708 2110 A CB -0.231 18.766 19.000 -0.004 0.000 0.805 2110 A HN 0.337 nan 8.150 nan 0.000 0.460 2122 D N 0.904 121.300 120.400 -0.005 0.000 2.149 2122 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 2122 D C 1.870 178.166 176.300 -0.007 0.000 0.990 2122 D CA 1.586 55.582 54.000 -0.006 0.000 0.839 2122 D CB 0.052 40.848 40.800 -0.007 0.000 0.948 2122 D HN 0.489 nan 8.370 nan 0.000 0.460 2123 L N 0.889 122.109 121.223 -0.006 0.000 2.072 2123 L HA -0.100 4.239 4.340 -0.000 0.000 0.205 2123 L C 2.363 179.230 176.870 -0.005 0.000 1.079 2123 L CA 2.347 57.184 54.840 -0.006 0.000 0.752 2123 L CB -0.772 41.284 42.059 -0.005 0.000 0.906 2123 L HN -0.034 nan 8.230 nan 0.000 0.436 2124 K N -0.373 120.024 120.400 -0.004 0.000 2.057 2124 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 2124 K C 2.093 178.691 176.600 -0.004 0.000 1.049 2124 K CA 1.718 58.002 56.287 -0.004 0.000 0.931 2124 K CB -1.127 31.371 32.500 -0.003 0.000 0.714 2124 K HN 0.538 nan 8.250 nan 0.000 0.440 2125 E N 1.056 121.253 120.200 -0.005 0.000 2.106 2125 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 2125 E C 2.230 178.826 176.600 -0.006 0.000 0.984 2125 E CA 1.889 58.286 56.400 -0.005 0.000 0.806 2125 E CB -0.164 29.533 29.700 -0.005 0.000 0.750 2125 E HN 0.675 nan 8.360 nan 0.000 0.458 2126 S N -0.408 115.288 115.700 -0.007 0.000 2.428 2126 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 2126 S C 2.157 176.753 174.600 -0.007 0.000 1.014 2126 S CA 0.757 58.953 58.200 -0.008 0.000 0.957 2126 S CB -0.192 63.002 63.200 -0.009 0.000 0.784 2126 S HN 0.329 nan 8.310 nan 0.000 0.499 2127 A N 2.883 125.699 122.820 -0.006 0.000 1.929 2127 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 2127 A C 2.291 179.872 177.584 -0.004 0.000 1.176 2127 A CA 1.225 53.259 52.037 -0.005 0.000 0.628 2127 A CB -0.654 18.344 19.000 -0.004 0.000 0.816 2127 A HN 0.692 nan 8.150 nan 0.000 0.444 2128 R N -0.249 120.248 120.500 -0.004 0.000 2.073 2128 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 2128 R C 0.802 177.099 176.300 -0.004 0.000 1.134 2128 R CA 1.347 57.445 56.100 -0.004 0.000 0.952 2128 R CB -1.008 29.290 30.300 -0.003 0.000 0.850 2128 R HN 0.189 nan 8.270 nan 0.000 0.433 2132 L N 0.947 122.169 121.223 -0.002 0.000 2.017 2132 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 2132 L C 2.332 179.201 176.870 -0.002 0.000 1.073 2132 L CA 2.144 56.984 54.840 -0.001 0.000 0.745 2132 L CB -0.585 41.473 42.059 -0.002 0.000 0.894 2132 L HN 0.473 nan 8.230 nan 0.000 0.432 2133 N N -0.215 118.483 118.700 -0.003 0.000 2.166 2133 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 2133 N C 1.861 177.369 175.510 -0.003 0.000 1.019 2133 N CA 1.285 54.332 53.050 -0.004 0.000 0.856 2133 N CB -0.001 38.481 38.487 -0.007 0.000 0.993 2133 N HN 0.134 nan 8.380 nan 0.000 0.426 2134 V N 0.827 120.739 119.914 -0.003 0.000 2.295 2134 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 2134 V C 2.599 178.694 176.094 0.002 0.000 1.049 2134 V CA 1.800 64.099 62.300 -0.002 0.000 1.024 2134 V CB -0.702 31.120 31.823 -0.003 0.000 0.648 2134 V HN 0.339 nan 8.190 nan 0.000 0.447 2135 S N -0.175 115.526 115.700 0.003 0.000 2.370 2135 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 2135 S C 2.189 176.794 174.600 0.008 0.000 1.033 2135 S CA 2.184 60.388 58.200 0.006 0.000 1.011 2135 S CB -0.376 62.827 63.200 0.005 0.000 0.852 2135 S HN 0.625 nan 8.310 nan 0.000 0.457 2136 S N 1.457 117.160 115.700 0.005 0.000 2.383 2136 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 2136 S C 1.693 176.299 174.600 0.010 0.000 1.030 2136 S CA 1.339 59.543 58.200 0.006 0.000 1.002 2136 S CB -0.605 62.596 63.200 0.003 0.000 0.829 2136 S HN 0.532 nan 8.310 nan 0.000 0.467 2137 L N 1.972 123.200 121.223 0.009 0.000 2.027 2137 L HA 0.038 4.378 4.340 -0.000 0.000 0.206 2137 L C 1.928 178.812 176.870 0.024 0.000 1.074 2137 L CA 1.583 56.431 54.840 0.014 0.000 0.745 2137 L CB -0.661 41.401 42.059 0.005 0.000 0.898 2137 L HN 0.266 nan 8.230 nan 0.000 0.433 2138 L N -0.628 120.607 121.223 0.020 0.000 2.042 2138 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 2138 L C 2.611 179.501 176.870 0.035 0.000 1.076 2138 L CA 1.586 56.442 54.840 0.027 0.000 0.749 2138 L CB -0.778 41.293 42.059 0.020 0.000 0.893 2138 L HN 0.313 nan 8.230 nan 0.000 0.432 2139 K N -0.422 119.994 120.400 0.027 0.000 2.025 2139 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 2139 K C 2.102 178.721 176.600 0.032 0.000 1.049 2139 K CA 1.756 58.060 56.287 0.027 0.000 0.933 2139 K CB -0.329 32.182 32.500 0.018 0.000 0.714 2139 K HN 0.257 nan 8.250 nan 0.000 0.438 2140 T N 1.401 115.973 114.554 0.030 0.000 2.684 2140 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 2140 T C 2.050 176.785 174.700 0.059 0.000 1.036 2140 T CA 1.353 63.473 62.100 0.033 0.000 1.148 2140 T CB -0.261 68.623 68.868 0.027 0.000 0.863 2140 T HN -0.048 nan 8.240 nan 0.000 0.436 2141 V N 1.596 121.562 119.914 0.087 0.000 2.343 2141 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 2141 V C 2.553 178.746 176.094 0.164 0.000 1.051 2141 V CA 1.606 64.002 62.300 0.161 0.000 1.036 2141 V CB -0.544 31.364 31.823 0.142 0.000 0.654 2141 V HN 0.454 nan 8.190 nan 0.000 0.451 2142 K N 0.336 120.798 120.400 0.104 0.000 2.032 2142 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 2142 K C 2.184 178.821 176.600 0.063 0.000 1.048 2142 K CA 1.788 58.127 56.287 0.087 0.000 0.927 2142 K CB -0.318 32.218 32.500 0.060 0.000 0.712 2142 K HN 0.427 nan 8.250 nan 0.000 0.441 2143 A N 0.668 123.513 122.820 0.041 0.000 1.930 2143 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 2143 A C 2.238 179.821 177.584 -0.002 0.000 1.175 2143 A CA 1.419 53.468 52.037 0.019 0.000 0.627 2143 A CB -0.483 18.524 19.000 0.011 0.000 0.815 2143 A HN 0.195 nan 8.150 nan 0.000 0.443 2144 V N -0.233 119.669 119.914 -0.020 0.000 2.427 2144 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 2144 V C 2.464 178.453 176.094 -0.174 0.000 1.051 2144 V CA 2.201 64.432 62.300 -0.114 0.000 1.048 2144 V CB -0.442 31.291 31.823 -0.150 0.000 0.666 2144 V HN 0.743 nan 8.190 nan 0.000 0.456 2145 E N -0.261 119.903 120.200 -0.059 0.000 2.072 2145 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 2145 E C 1.876 178.518 176.600 0.070 0.000 0.982 2145 E CA 1.222 57.639 56.400 0.028 0.000 0.803 2145 E CB 0.003 29.871 29.700 0.279 0.000 0.755 2145 E HN 0.564 nan 8.360 nan 0.000 0.453 2146 D N 0.587 121.018 120.400 0.051 0.000 2.106 2146 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 2146 D C 1.866 178.177 176.300 0.018 0.000 0.997 2146 D CA 1.449 55.470 54.000 0.035 0.000 0.834 2146 D CB -0.348 40.467 40.800 0.025 0.000 0.956 2146 D HN 0.186 nan 8.370 nan 0.000 0.448 2147 E N 0.009 120.212 120.200 0.006 0.000 2.085 2147 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 2147 E C 2.001 178.611 176.600 0.017 0.000 0.994 2147 E CA 1.559 57.959 56.400 0.000 0.000 0.801 2147 E CB -0.358 29.334 29.700 -0.014 0.000 0.743 2147 E HN 0.403 nan 8.360 nan 0.000 0.453 2148 H N -0.538 118.468 119.070 -0.106 0.000 2.290 2148 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 2148 H C 1.909 177.212 175.328 -0.042 0.000 1.087 2148 H CA 2.565 58.551 56.048 -0.104 0.000 1.291 2148 H CB -0.615 29.027 29.762 -0.199 0.000 1.369 2148 H HN 0.199 nan 8.280 nan 0.000 0.492 2149 T N 0.892 115.393 114.554 -0.088 0.000 2.684 2149 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 2149 T C 2.112 176.757 174.700 -0.093 0.000 1.036 2149 T CA 1.499 63.535 62.100 -0.107 0.000 1.148 2149 T CB -0.234 68.628 68.868 -0.009 0.000 0.863 2149 T HN 0.314 nan 8.240 nan 0.000 0.436 2150 R N 0.484 120.953 120.500 -0.052 0.000 2.096 2150 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 2150 R C 2.717 178.986 176.300 -0.052 0.000 1.139 2150 R CA 1.872 57.950 56.100 -0.038 0.000 0.952 2150 R CB -0.884 29.404 30.300 -0.019 0.000 0.854 2150 R HN 0.479 nan 8.270 nan 0.000 0.436 2151 G N -0.612 108.150 108.800 -0.064 0.000 2.418 2151 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 2151 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 2151 G C 1.362 176.215 174.900 -0.079 0.000 1.158 2151 G CA 1.297 46.361 45.100 -0.059 0.000 0.771 2151 G HN 0.358 nan 8.290 nan 0.000 0.545 2152 T N 0.545 115.015 114.554 -0.140 0.000 2.708 2152 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 2152 T C 2.508 177.164 174.700 -0.074 0.000 1.037 2152 T CA 1.258 63.280 62.100 -0.129 0.000 1.146 2152 T CB -0.140 68.603 68.868 -0.209 0.000 0.865 2152 T HN 0.238 nan 8.240 nan 0.000 0.435 2153 R N 0.969 121.429 120.500 -0.067 0.000 2.115 2153 R HA 0.233 4.573 4.340 -0.000 0.000 0.226 2153 R C 1.547 177.829 176.300 -0.030 0.000 1.100 2153 R CA 0.516 56.592 56.100 -0.041 0.000 0.980 2153 R CB -0.312 29.968 30.300 -0.034 0.000 0.875 2153 R HN 0.351 nan 8.270 nan 0.000 0.445 2157 A N 0.896 123.708 122.820 -0.013 0.000 1.933 2157 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 2157 A C 2.534 180.114 177.584 -0.008 0.000 1.175 2157 A CA 2.866 54.898 52.037 -0.010 0.000 0.628 2157 A CB -0.830 18.164 19.000 -0.010 0.000 0.814 2157 A HN 0.520 nan 8.150 nan 0.000 0.444 2158 T N -0.753 113.796 114.554 -0.008 0.000 2.812 2158 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 2158 T C 1.879 176.576 174.700 -0.005 0.000 1.042 2158 T CA 1.321 63.417 62.100 -0.006 0.000 1.140 2158 T CB -0.299 68.565 68.868 -0.006 0.000 0.870 2158 T HN 0.134 nan 8.240 nan 0.000 0.445 2159 V N 1.722 121.633 119.914 -0.005 0.000 2.295 2159 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 2159 V C 3.121 179.213 176.094 -0.004 0.000 1.049 2159 V CA 2.515 64.813 62.300 -0.004 0.000 1.024 2159 V CB -1.099 30.722 31.823 -0.004 0.000 0.648 2159 V HN 0.705 nan 8.190 nan 0.000 0.447 2160 E N -0.276 119.921 120.200 -0.004 0.000 2.153 2160 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 2160 E C 2.178 178.776 176.600 -0.003 0.000 0.988 2160 E CA 1.667 58.065 56.400 -0.004 0.000 0.811 2160 E CB -0.848 28.849 29.700 -0.004 0.000 0.746 2160 E HN 0.723 nan 8.360 nan 0.000 0.466 2161 A N 0.638 123.456 122.820 -0.003 0.000 1.908 2161 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 2161 A C 2.514 180.097 177.584 -0.002 0.000 1.181 2161 A CA 1.628 53.663 52.037 -0.003 0.000 0.627 2161 A CB -0.442 18.556 19.000 -0.003 0.000 0.818 2161 A HN 0.529 nan 8.150 nan 0.000 0.445 2162 I N -0.177 120.392 120.570 -0.002 0.000 2.179 2162 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 2162 I C 2.743 178.859 176.117 -0.002 0.000 1.088 2162 I CA 1.500 62.799 61.300 -0.002 0.000 1.357 2162 I CB -0.454 37.545 38.000 -0.002 0.000 1.051 2162 I HN 0.233 nan 8.210 nan 0.000 0.409 2163 S N 0.392 116.091 115.700 -0.002 0.000 2.359 2163 S HA -0.334 4.136 4.470 -0.000 0.000 0.223 2163 S C 2.456 177.055 174.600 -0.001 0.000 1.039 2163 S CA 1.991 60.190 58.200 -0.002 0.000 1.042 2163 S CB -0.935 62.264 63.200 -0.002 0.000 0.915 2163 S HN 0.632 nan 8.310 nan 0.000 0.439 2164 Q N 0.682 120.481 119.800 -0.002 0.000 2.135 2164 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 2164 Q C 2.068 178.068 176.000 -0.001 0.000 0.981 2164 Q CA 2.246 58.048 55.803 -0.001 0.000 0.856 2164 Q CB -1.792 26.945 28.738 -0.002 0.000 0.902 2164 Q HN 0.899 nan 8.270 nan 0.000 0.425 2165 E N 0.219 120.418 120.200 -0.001 0.000 2.208 2165 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 2165 E C 1.957 178.556 176.600 -0.001 0.000 0.988 2165 E CA 1.010 57.410 56.400 -0.001 0.000 0.828 2165 E CB -0.450 29.250 29.700 -0.001 0.000 0.763 2165 E HN 0.828 nan 8.360 nan 0.000 0.478 2166 I N 0.169 120.738 120.570 -0.001 0.000 2.233 2166 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 2166 I C 3.326 179.443 176.117 -0.001 0.000 1.093 2166 I CA 1.470 62.769 61.300 -0.001 0.000 1.380 2166 I CB -0.318 37.682 38.000 -0.001 0.000 1.067 2166 I HN 0.393 nan 8.210 nan 0.000 0.413 2167 R N 1.075 121.574 120.500 -0.001 0.000 2.117 2167 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 2167 R C 2.289 178.589 176.300 -0.001 0.000 1.143 2167 R CA 1.790 57.890 56.100 -0.001 0.000 0.968 2167 R CB -1.783 28.517 30.300 -0.001 0.000 0.863 2167 R HN 0.535 nan 8.270 nan 0.000 0.444 2168 A N 0.580 123.400 122.820 -0.001 0.000 1.897 2168 A HA 0.130 4.450 4.320 -0.000 0.000 0.215 2168 A C 2.496 180.080 177.584 -0.001 0.000 1.181 2168 A CA 1.265 53.302 52.037 -0.001 0.000 0.620 2168 A CB -0.222 18.777 19.000 -0.001 0.000 0.821 2168 A HN 0.444 nan 8.150 nan 0.000 0.443 2169 L N -0.579 120.644 121.223 -0.001 0.000 2.083 2169 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 2169 L C 3.190 180.060 176.870 -0.000 0.000 1.083 2169 L CA 1.614 56.454 54.840 -0.001 0.000 0.752 2169 L CB -0.786 41.273 42.059 -0.001 0.000 0.899 2169 L HN 0.631 nan 8.230 nan 0.000 0.433 2170 E N -0.412 119.788 120.200 -0.001 0.000 2.085 2170 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 2170 E C 1.158 177.757 176.600 -0.000 0.000 0.994 2170 E CA 1.516 57.916 56.400 -0.000 0.000 0.801 2170 E CB -1.493 28.207 29.700 -0.000 0.000 0.743 2170 E HN 0.750 nan 8.360 nan 0.000 0.453 2171 H N 0.000 119.070 119.070 -0.000 0.000 2.539 2171 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 2171 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 2171 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2171 H HN 0.000 nan 8.280 nan 0.000 0.496