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 1s5l_1_v DATA FIRST_RESID 2001 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2001 A C 0.000 177.570 177.584 -0.023 0.000 1.274 2001 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2001 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2002 E N -0.610 119.574 120.200 -0.027 0.000 2.351 2002 E HA 0.531 4.882 4.350 0.001 0.000 0.255 2002 E C -0.151 176.418 176.600 -0.052 0.000 1.188 2002 E CA -0.654 55.726 56.400 -0.032 0.000 0.940 2002 E CB 0.816 30.500 29.700 -0.027 0.000 1.094 2002 E HN 0.305 nan 8.360 nan 0.000 0.474 2003 L N 1.181 122.363 121.223 -0.068 0.000 2.410 2003 L HA 0.206 4.546 4.340 0.001 0.000 0.273 2003 L C -0.492 176.322 176.870 -0.093 0.000 1.152 2003 L CA 0.771 55.544 54.840 -0.112 0.000 0.855 2003 L CB 0.277 42.241 42.059 -0.158 0.000 1.129 2003 L HN 0.566 nan 8.230 nan 0.000 0.463 2004 T N 4.313 118.809 114.554 -0.097 0.000 2.927 2004 T HA 0.491 4.842 4.350 0.001 0.000 0.286 2004 T C -2.097 172.557 174.700 -0.077 0.000 1.040 2004 T CA -1.085 60.972 62.100 -0.073 0.000 1.010 2004 T CB 1.391 70.224 68.868 -0.058 0.000 1.177 2004 T HN 0.338 nan 8.240 nan 0.000 0.546 2005 P HA 0.021 nan 4.420 nan 0.000 0.214 2005 P C 1.205 178.472 177.300 -0.054 0.000 1.162 2005 P CA 0.873 63.942 63.100 -0.052 0.000 0.874 2005 P CB 0.125 31.803 31.700 -0.037 0.000 0.784 2006 E N -0.309 119.863 120.200 -0.048 0.000 2.095 2006 E HA -0.202 4.149 4.350 0.001 0.000 0.212 2006 E C 2.036 178.601 176.600 -0.059 0.000 1.044 2006 E CA 1.510 57.883 56.400 -0.046 0.000 0.857 2006 E CB -1.625 28.051 29.700 -0.041 0.000 0.764 2006 E HN -0.074 nan 8.360 nan 0.000 0.462 2007 V N 0.527 120.397 119.914 -0.074 0.000 2.277 2007 V HA -0.282 3.838 4.120 0.001 0.000 0.253 2007 V C 2.060 178.090 176.094 -0.107 0.000 1.067 2007 V CA 1.975 64.216 62.300 -0.098 0.000 1.047 2007 V CB -0.453 31.294 31.823 -0.126 0.000 0.649 2007 V HN 0.290 nan 8.190 nan 0.000 0.447 2008 L N -0.553 120.607 121.223 -0.104 0.000 2.591 2008 L HA 0.048 4.388 4.340 0.001 0.000 0.228 2008 L C 0.871 177.708 176.870 -0.055 0.000 1.133 2008 L CA 0.223 55.010 54.840 -0.088 0.000 0.880 2008 L CB -0.458 41.549 42.059 -0.088 0.000 1.033 2008 L HN 0.240 nan 8.230 nan 0.000 0.450 2009 T N 1.350 115.874 114.554 -0.050 0.000 3.781 2009 T HA 0.233 4.584 4.350 0.001 0.000 0.286 2009 T C 0.204 174.884 174.700 -0.033 0.000 1.277 2009 T CA 0.056 62.135 62.100 -0.035 0.000 1.136 2009 T CB 0.050 68.899 68.868 -0.032 0.000 1.202 2009 T HN -0.151 nan 8.240 nan 0.000 0.884 2010 V N 4.783 124.680 119.914 -0.029 0.000 2.617 2010 V HA 0.339 4.460 4.120 0.001 0.000 0.298 2010 V C -2.121 173.963 176.094 -0.016 0.000 1.048 2010 V CA -2.634 59.650 62.300 -0.027 0.000 0.964 2010 V CB 1.515 33.320 31.823 -0.029 0.000 1.004 2010 V HN 0.414 nan 8.190 nan 0.000 0.466 2011 P HA 0.079 nan 4.420 nan 0.000 0.264 2011 P C 0.199 177.497 177.300 -0.004 0.000 1.193 2011 P CA 0.193 63.288 63.100 -0.008 0.000 0.763 2011 P CB 0.680 32.376 31.700 -0.007 0.000 0.810 2012 L N 3.727 124.949 121.223 -0.002 0.000 2.316 2012 L HA 0.265 4.605 4.340 0.001 0.000 0.207 2012 L C 0.377 177.249 176.870 0.002 0.000 1.070 2012 L CA 1.077 55.917 54.840 0.001 0.000 0.820 2012 L CB -0.005 42.055 42.059 0.001 0.000 0.992 2012 L HN 0.385 nan 8.230 nan 0.000 0.466 2013 N N -2.675 116.024 118.700 -0.001 0.000 2.416 2013 N HA 0.162 4.903 4.740 0.001 0.000 0.276 2013 N C 0.293 175.801 175.510 -0.004 0.000 1.261 2013 N CA -0.009 53.040 53.050 -0.002 0.000 0.790 2013 N CB 1.042 39.528 38.487 -0.002 0.000 1.554 2013 N HN -0.108 nan 8.380 nan 0.000 0.481 2014 S N 0.465 116.161 115.700 -0.006 0.000 2.389 2014 S HA -0.233 4.237 4.470 0.001 0.000 0.231 2014 S C 1.154 175.749 174.600 -0.008 0.000 1.052 2014 S CA 1.738 59.933 58.200 -0.009 0.000 1.053 2014 S CB -0.372 62.820 63.200 -0.012 0.000 0.886 2014 S HN 0.709 nan 8.310 nan 0.000 0.456 2015 E N 0.260 120.456 120.200 -0.007 0.000 2.001 2015 E HA 0.048 4.398 4.350 0.001 0.000 0.193 2015 E C 1.692 178.289 176.600 -0.006 0.000 0.994 2015 E CA 1.014 57.410 56.400 -0.006 0.000 0.815 2015 E CB -0.156 29.541 29.700 -0.006 0.000 0.770 2015 E HN 0.601 nan 8.360 nan 0.000 0.453 2016 G N 0.090 108.887 108.800 -0.005 0.000 4.694 2016 G HA2 -0.000 3.960 3.960 0.001 0.000 0.218 2016 G HA3 -0.000 3.960 3.960 0.001 0.000 0.218 2016 G C -0.226 174.671 174.900 -0.005 0.000 0.652 2016 G CA -0.584 44.513 45.100 -0.005 0.000 0.904 2016 G HN -0.103 nan 8.290 nan 0.000 0.667 2017 K N 0.818 121.215 120.400 -0.004 0.000 2.110 2017 K HA 0.689 5.009 4.320 0.001 0.000 0.263 2017 K C -0.767 175.831 176.600 -0.005 0.000 0.975 2017 K CA -0.192 56.092 56.287 -0.004 0.000 0.895 2017 K CB 1.707 34.205 32.500 -0.003 0.000 1.060 2017 K HN 0.054 nan 8.250 nan 0.000 0.448 2018 T N 2.270 116.821 114.554 -0.005 0.000 2.903 2018 T HA 0.592 4.943 4.350 0.001 0.000 0.299 2018 T C -1.107 173.589 174.700 -0.006 0.000 1.093 2018 T CA -0.890 61.206 62.100 -0.007 0.000 1.002 2018 T CB 0.690 69.552 68.868 -0.010 0.000 1.127 2018 T HN 0.561 nan 8.240 nan 0.000 0.488 2019 I N 0.586 121.152 120.570 -0.006 0.000 2.603 2019 I HA 0.736 4.906 4.170 0.001 0.000 0.300 2019 I C -0.665 175.447 176.117 -0.008 0.000 1.017 2019 I CA -0.674 60.623 61.300 -0.004 0.000 1.098 2019 I CB 2.487 40.487 38.000 0.001 0.000 1.279 2019 I HN 0.425 nan 8.210 nan 0.000 0.437 2020 T N 6.911 121.459 114.554 -0.009 0.000 2.821 2020 T HA 0.469 4.819 4.350 0.001 0.000 0.307 2020 T C 0.401 175.095 174.700 -0.010 0.000 1.034 2020 T CA -0.384 61.707 62.100 -0.015 0.000 0.953 2020 T CB 0.580 69.437 68.868 -0.019 0.000 0.968 2020 T HN 0.414 nan 8.240 nan 0.000 0.462 2021 L N 2.599 123.818 121.223 -0.008 0.000 2.367 2021 L HA 0.325 4.665 4.340 0.001 0.000 0.215 2021 L C 1.449 178.320 176.870 0.003 0.000 1.197 2021 L CA -0.072 54.772 54.840 0.006 0.000 0.836 2021 L CB 0.183 42.257 42.059 0.024 0.000 1.242 2021 L HN 0.662 nan 8.230 nan 0.000 0.553 2022 T N -4.535 110.032 114.554 0.023 0.000 2.888 2022 T HA 0.237 4.588 4.350 0.001 0.000 0.288 2022 T C 0.501 175.229 174.700 0.046 0.000 1.063 2022 T CA -0.835 61.278 62.100 0.021 0.000 1.010 2022 T CB 1.901 70.784 68.868 0.024 0.000 1.214 2022 T HN 0.569 nan 8.240 nan 0.000 0.533 2023 E N 0.209 120.433 120.200 0.039 0.000 2.028 2023 E HA -0.124 4.227 4.350 0.001 0.000 0.191 2023 E C 2.042 178.708 176.600 0.110 0.000 0.988 2023 E CA 0.916 57.361 56.400 0.074 0.000 0.799 2023 E CB -0.079 29.647 29.700 0.044 0.000 0.755 2023 E HN 0.706 nan 8.360 nan 0.000 0.447 2024 K N 0.637 121.075 120.400 0.064 0.000 2.032 2024 K HA -0.317 4.004 4.320 0.001 0.000 0.218 2024 K C 2.152 178.784 176.600 0.053 0.000 1.054 2024 K CA 2.295 58.610 56.287 0.048 0.000 0.941 2024 K CB -0.089 32.429 32.500 0.029 0.000 0.720 2024 K HN 0.136 nan 8.250 nan 0.000 0.449 2025 Q N -0.644 119.194 119.800 0.063 0.000 1.948 2025 Q HA -0.264 4.077 4.340 0.001 0.000 0.205 2025 Q C 2.086 178.135 176.000 0.082 0.000 0.992 2025 Q CA 2.126 57.967 55.803 0.062 0.000 0.849 2025 Q CB -0.661 28.117 28.738 0.066 0.000 0.918 2025 Q HN 0.459 nan 8.270 nan 0.000 0.421 2026 Y N 1.806 122.103 120.300 -0.004 0.000 2.100 2026 Y HA -0.345 4.206 4.550 0.001 0.000 0.267 2026 Y C 1.865 177.748 175.900 -0.028 0.000 1.250 2026 Y CA 2.078 60.178 58.100 -0.001 0.000 1.105 2026 Y CB -0.625 37.835 38.460 0.000 0.000 0.924 2026 Y HN 0.071 nan 8.280 nan 0.000 0.508 2027 L N -0.232 120.875 121.223 -0.193 0.000 2.131 2027 L HA -0.207 4.134 4.340 0.001 0.000 0.210 2027 L C 2.381 179.105 176.870 -0.242 0.000 1.092 2027 L CA 1.841 56.497 54.840 -0.306 0.000 0.759 2027 L CB -0.663 41.341 42.059 -0.092 0.000 0.903 2027 L HN 0.319 nan 8.230 nan 0.000 0.435 2028 E N 0.078 120.199 120.200 -0.132 0.000 2.347 2028 E HA -0.104 4.246 4.350 0.001 0.000 0.196 2028 E C 2.179 178.713 176.600 -0.110 0.000 1.008 2028 E CA 0.605 56.951 56.400 -0.090 0.000 0.852 2028 E CB -0.058 29.623 29.700 -0.032 0.000 0.783 2028 E HN 0.538 nan 8.360 nan 0.000 0.505 2029 G N 2.017 110.711 108.800 -0.175 0.000 2.414 2029 G HA2 -0.276 3.685 3.960 0.001 0.000 0.215 2029 G HA3 -0.276 3.685 3.960 0.001 0.000 0.215 2029 G C 1.349 176.022 174.900 -0.378 0.000 1.188 2029 G CA 0.648 45.648 45.100 -0.167 0.000 0.783 2029 G HN 0.132 nan 8.290 nan 0.000 0.537 2030 K N 0.171 120.095 120.400 -0.793 0.000 1.969 2030 K HA -0.131 4.189 4.320 0.001 0.000 0.216 2030 K C 2.471 178.948 176.600 -0.205 0.000 1.048 2030 K CA 1.147 56.964 56.287 -0.784 0.000 0.948 2030 K CB -0.443 31.690 32.500 -0.612 0.000 0.726 2030 K HN 0.134 nan 8.250 nan 0.000 0.442 2031 R N 1.340 121.741 120.500 -0.165 0.000 2.178 2031 R HA -0.221 4.119 4.340 0.001 0.000 0.257 2031 R C 2.217 178.540 176.300 0.037 0.000 1.163 2031 R CA 1.693 57.757 56.100 -0.061 0.000 0.981 2031 R CB -0.360 29.893 30.300 -0.078 0.000 0.878 2031 R HN 0.232 nan 8.270 nan 0.000 0.454 2032 L N -1.039 120.225 121.223 0.068 0.000 2.068 2032 L HA -0.068 4.273 4.340 0.001 0.000 0.204 2032 L C 2.345 179.363 176.870 0.246 0.000 1.076 2032 L CA 0.936 55.889 54.840 0.188 0.000 0.753 2032 L CB -0.534 41.615 42.059 0.151 0.000 0.910 2032 L HN 0.164 nan 8.230 nan 0.000 0.439 2033 F N 1.094 121.077 119.950 0.055 0.000 2.043 2033 F HA -0.372 4.155 4.527 0.001 0.000 0.297 2033 F C 2.756 178.625 175.800 0.114 0.000 1.121 2033 F CA 1.784 59.854 58.000 0.115 0.000 1.199 2033 F CB -0.071 39.056 39.000 0.212 0.000 0.968 2033 F HN 0.088 nan 8.300 nan 0.000 0.478 2034 Q N -0.916 118.950 119.800 0.110 0.000 2.248 2034 Q HA -0.295 4.046 4.340 0.001 0.000 0.208 2034 Q C 1.953 177.983 176.000 0.051 0.000 0.984 2034 Q CA 1.989 57.790 55.803 -0.003 0.000 0.875 2034 Q CB -0.624 28.141 28.738 0.045 0.000 0.910 2034 Q HN 0.714 nan 8.270 nan 0.000 0.433 2035 Y N 0.034 120.308 120.300 -0.044 0.000 2.114 2035 Y HA -0.160 4.391 4.550 0.000 0.000 0.284 2035 Y C 1.613 177.486 175.900 -0.044 0.000 1.143 2035 Y CA 1.016 59.096 58.100 -0.033 0.000 1.135 2035 Y CB 0.201 38.657 38.460 -0.007 0.000 0.980 2035 Y HN 0.087 nan 8.280 nan 0.000 0.499 2036 A N -2.376 120.341 122.820 -0.172 0.000 2.610 2036 A HA 0.319 4.639 4.320 0.001 0.000 0.291 2036 A C 0.351 177.817 177.584 -0.195 0.000 1.116 2036 A CA -0.128 51.738 52.037 -0.284 0.000 0.963 2036 A CB -0.633 18.127 19.000 -0.401 0.000 1.220 2036 A HN 0.492 nan 8.150 nan 0.000 0.530 2037 C N -2.680 116.481 119.300 -0.231 0.000 3.264 2037 C HA 0.545 5.005 4.460 0.001 0.000 0.140 2037 C C 2.703 177.417 174.990 -0.460 0.000 2.638 2037 C CA 0.709 59.523 59.018 -0.341 0.000 0.942 2037 C CB -0.448 26.990 27.740 -0.503 0.000 1.355 2037 C HN 0.709 nan 8.230 nan 0.000 0.690 2038 A N 2.314 124.639 122.820 -0.826 0.000 1.885 2038 A HA -0.425 3.896 4.320 0.001 0.000 0.260 2038 A C 2.158 179.610 177.584 -0.219 0.000 2.398 2038 A CA 4.200 55.946 52.037 -0.486 0.000 0.786 2038 A CB -1.839 16.989 19.000 -0.287 0.000 0.834 2038 A HN 1.219 nan 8.150 nan 0.000 0.548 2039 S N -1.885 113.708 115.700 -0.178 0.000 2.372 2039 S HA -0.307 4.163 4.470 0.001 0.000 0.227 2039 S C 2.011 176.533 174.600 -0.130 0.000 1.044 2039 S CA 1.897 60.027 58.200 -0.117 0.000 1.050 2039 S CB -1.441 61.699 63.200 -0.099 0.000 0.901 2039 S HN 0.914 nan 8.310 nan 0.000 0.447 2040 C N 0.492 119.676 119.300 -0.193 0.000 2.518 2040 C HA 0.261 4.721 4.460 0.001 0.000 0.283 2040 C C 1.400 176.191 174.990 -0.331 0.000 1.351 2040 C CA 0.013 58.865 59.018 -0.276 0.000 1.745 2040 C CB -1.023 26.492 27.740 -0.375 0.000 2.107 2040 C HN 0.650 nan 8.230 nan 0.000 0.502 2041 H N 0.472 119.462 119.070 -0.132 0.000 2.507 2041 H HA 0.270 4.826 4.556 0.001 0.000 0.271 2041 H C 0.079 175.405 175.328 -0.003 0.000 1.224 2041 H CA -0.040 55.984 56.048 -0.040 0.000 1.000 2041 H CB -0.179 29.642 29.762 0.099 0.000 1.663 2041 H HN 0.132 nan 8.280 nan 0.000 0.548 2042 V N 0.883 120.838 119.914 0.067 0.000 2.583 2042 V HA -0.053 4.067 4.120 0.001 0.000 0.302 2042 V C 1.539 177.756 176.094 0.205 0.000 1.033 2042 V CA 1.359 63.727 62.300 0.113 0.000 1.194 2042 V CB 0.040 31.919 31.823 0.094 0.000 0.879 2042 V HN 0.926 nan 8.190 nan 0.000 0.482 2043 G N 4.043 113.023 108.800 0.300 0.000 2.233 2043 G HA2 -0.009 3.951 3.960 0.001 0.000 0.270 2043 G HA3 -0.009 3.951 3.960 0.001 0.000 0.270 2043 G C 0.923 175.831 174.900 0.013 0.000 1.011 2043 G CA 0.398 45.670 45.100 0.286 0.000 0.762 2043 G HN 2.500 nan 8.290 nan 0.000 0.511 2044 G N -1.520 107.237 108.800 -0.072 0.000 2.326 2044 G HA2 -0.017 3.944 3.960 0.001 0.000 0.286 2044 G HA3 -0.017 3.944 3.960 0.001 0.000 0.286 2044 G C -0.033 174.608 174.900 -0.432 0.000 1.096 2044 G CA 0.430 45.120 45.100 -0.683 0.000 1.003 2044 G HN 1.550 nan 8.290 nan 0.000 0.503 2045 I N -0.077 120.453 120.570 -0.067 0.000 2.680 2045 I HA 0.242 4.412 4.170 0.001 0.000 0.291 2045 I C 0.280 176.453 176.117 0.093 0.000 1.244 2045 I CA -0.811 60.479 61.300 -0.016 0.000 1.042 2045 I CB 2.171 40.163 38.000 -0.013 0.000 1.277 2045 I HN 0.107 nan 8.210 nan 0.000 0.423 2046 T N 5.327 119.938 114.554 0.094 0.000 2.870 2046 T HA 0.184 4.534 4.350 0.001 0.000 0.300 2046 T C 1.043 175.722 174.700 -0.035 0.000 0.989 2046 T CA -0.392 61.722 62.100 0.023 0.000 1.139 2046 T CB 1.389 70.283 68.868 0.044 0.000 0.920 2046 T HN 0.529 nan 8.240 nan 0.000 0.537 2047 K N 1.719 122.068 120.400 -0.085 0.000 2.128 2047 K HA -0.022 4.298 4.320 0.001 0.000 0.202 2047 K C 2.283 178.849 176.600 -0.057 0.000 1.050 2047 K CA 0.808 57.065 56.287 -0.051 0.000 0.966 2047 K CB -0.016 32.453 32.500 -0.053 0.000 0.759 2047 K HN 0.477 nan 8.250 nan 0.000 0.454 2048 T N 1.020 115.523 114.554 -0.085 0.000 2.951 2048 T HA -0.055 4.295 4.350 0.001 0.000 0.268 2048 T C 0.872 175.550 174.700 -0.036 0.000 1.073 2048 T CA 0.952 63.016 62.100 -0.060 0.000 1.134 2048 T CB 0.006 68.830 68.868 -0.072 0.000 0.884 2048 T HN 0.053 nan 8.240 nan 0.000 0.479 2049 N N 0.376 119.057 118.700 -0.033 0.000 2.733 2049 N HA 0.246 4.986 4.740 0.001 0.000 0.271 2049 N C -2.496 173.000 175.510 -0.023 0.000 1.720 2049 N CA -1.757 51.283 53.050 -0.017 0.000 0.803 2049 N CB 1.335 39.827 38.487 0.008 0.000 1.208 2049 N HN -0.057 nan 8.380 nan 0.000 0.498 2050 P HA -0.204 nan 4.420 nan 0.000 0.219 2050 P C 1.111 178.377 177.300 -0.057 0.000 1.153 2050 P CA 1.626 64.698 63.100 -0.047 0.000 0.865 2050 P CB 0.168 31.833 31.700 -0.058 0.000 0.788 2051 S N -2.588 113.076 115.700 -0.059 0.000 2.660 2051 S HA 0.059 4.530 4.470 0.001 0.000 0.223 2051 S C 0.484 175.025 174.600 -0.098 0.000 0.963 2051 S CA 0.045 58.200 58.200 -0.075 0.000 0.932 2051 S CB -0.647 62.510 63.200 -0.071 0.000 0.775 2051 S HN -0.023 nan 8.310 nan 0.000 0.531 2052 L N 2.682 123.859 121.223 -0.077 0.000 2.404 2052 L HA 0.568 4.908 4.340 0.001 0.000 0.272 2052 L C -0.917 175.934 176.870 -0.032 0.000 0.980 2052 L CA -0.570 54.216 54.840 -0.090 0.000 0.836 2052 L CB 1.866 43.887 42.059 -0.064 0.000 1.238 2052 L HN 0.327 nan 8.230 nan 0.000 0.408 2053 D N 2.988 123.357 120.400 -0.052 0.000 2.588 2053 D HA 0.480 5.121 4.640 0.001 0.000 0.268 2053 D C 0.128 176.404 176.300 -0.041 0.000 1.176 2053 D CA -0.508 53.458 54.000 -0.056 0.000 1.080 2053 D CB 0.927 41.663 40.800 -0.106 0.000 1.186 2053 D HN 0.395 nan 8.370 nan 0.000 0.619 2054 L N -1.245 119.899 121.223 -0.131 0.000 3.122 2054 L HA 0.340 4.680 4.340 0.001 0.000 0.274 2054 L C 0.762 177.656 176.870 0.040 0.000 1.222 2054 L CA -0.691 54.105 54.840 -0.073 0.000 1.028 2054 L CB -0.156 41.800 42.059 -0.170 0.000 1.386 2054 L HN 0.331 nan 8.230 nan 0.000 0.578 2055 R N -0.267 120.238 120.500 0.008 0.000 2.774 2055 R HA 0.078 4.418 4.340 0.001 0.000 0.269 2055 R C 1.034 177.466 176.300 0.220 0.000 1.068 2055 R CA 0.516 56.743 56.100 0.212 0.000 1.180 2055 R CB 0.741 31.105 30.300 0.107 0.000 1.077 2055 R HN -0.022 nan 8.270 nan 0.000 0.513 2056 T N 1.831 116.528 114.554 0.238 0.000 2.622 2056 T HA -0.174 4.176 4.350 0.001 0.000 0.266 2056 T C 1.179 175.941 174.700 0.104 0.000 1.047 2056 T CA 2.035 64.218 62.100 0.138 0.000 1.159 2056 T CB -0.278 68.644 68.868 0.090 0.000 0.863 2056 T HN 0.681 nan 8.240 nan 0.000 0.422 2057 E N 0.668 120.925 120.200 0.094 0.000 2.070 2057 E HA -0.155 4.196 4.350 0.001 0.000 0.197 2057 E C 2.360 179.015 176.600 0.091 0.000 1.004 2057 E CA 1.577 58.023 56.400 0.076 0.000 0.805 2057 E CB -0.481 29.258 29.700 0.065 0.000 0.744 2057 E HN 0.389 nan 8.360 nan 0.000 0.451 2058 T N 1.473 116.088 114.554 0.101 0.000 2.962 2058 T HA -0.050 4.300 4.350 0.001 0.000 0.270 2058 T C 1.906 176.741 174.700 0.224 0.000 1.088 2058 T CA 0.600 62.782 62.100 0.137 0.000 1.127 2058 T CB -0.075 68.834 68.868 0.068 0.000 0.883 2058 T HN 0.075 nan 8.240 nan 0.000 0.493 2059 L N 0.639 121.959 121.223 0.162 0.000 2.109 2059 L HA 0.052 4.393 4.340 0.001 0.000 0.207 2059 L C 2.955 179.870 176.870 0.075 0.000 1.086 2059 L CA 0.934 55.861 54.840 0.144 0.000 0.760 2059 L CB -0.566 41.559 42.059 0.111 0.000 0.910 2059 L HN 0.190 nan 8.230 nan 0.000 0.437 2060 A N 0.175 123.033 122.820 0.063 0.000 2.015 2060 A HA -0.077 4.244 4.320 0.001 0.000 0.219 2060 A C 2.088 179.668 177.584 -0.007 0.000 1.163 2060 A CA 1.131 53.181 52.037 0.021 0.000 0.646 2060 A CB -0.586 18.431 19.000 0.028 0.000 0.806 2060 A HN 0.420 nan 8.150 nan 0.000 0.448 2061 L N -0.621 120.622 121.223 0.033 0.000 2.599 2061 L HA 0.192 4.532 4.340 0.001 0.000 0.230 2061 L C 1.446 178.148 176.870 -0.279 0.000 1.141 2061 L CA -0.073 54.764 54.840 -0.004 0.000 0.877 2061 L CB -0.804 41.349 42.059 0.156 0.000 1.009 2061 L HN 0.381 nan 8.230 nan 0.000 0.447 2062 A N 0.138 122.711 122.820 -0.411 0.000 2.292 2062 A HA 0.512 4.832 4.320 0.001 0.000 0.265 2062 A C 0.182 177.482 177.584 -0.473 0.000 1.133 2062 A CA 0.128 51.672 52.037 -0.822 0.000 0.807 2062 A CB 0.267 18.989 19.000 -0.463 0.000 1.102 2062 A HN 0.169 nan 8.150 nan 0.000 0.502 2063 T N 2.521 116.814 114.554 -0.436 0.000 2.985 2063 T HA 0.516 4.866 4.350 0.001 0.000 0.315 2063 T C -2.858 171.710 174.700 -0.221 0.000 1.001 2063 T CA -0.666 61.278 62.100 -0.259 0.000 1.016 2063 T CB 1.485 70.226 68.868 -0.211 0.000 0.993 2063 T HN 0.567 nan 8.240 nan 0.000 0.454 2064 P HA 0.318 nan 4.420 nan 0.000 0.276 2064 P C -2.629 174.587 177.300 -0.140 0.000 1.252 2064 P CA -1.759 61.259 63.100 -0.136 0.000 0.802 2064 P CB -0.338 31.305 31.700 -0.096 0.000 1.035 2065 P HA -0.009 nan 4.420 nan 0.000 0.266 2065 P C 0.072 177.337 177.300 -0.059 0.000 1.186 2065 P CA 0.594 63.644 63.100 -0.083 0.000 0.767 2065 P CB 0.513 32.181 31.700 -0.054 0.000 0.820 2066 R N 1.051 121.531 120.500 -0.034 0.000 2.582 2066 R HA 0.048 4.388 4.340 0.001 0.000 0.453 2066 R C 0.775 177.091 176.300 0.027 0.000 0.969 2066 R CA -0.056 56.046 56.100 0.002 0.000 1.113 2066 R CB 0.209 30.520 30.300 0.018 0.000 1.507 2066 R HN 0.519 nan 8.270 nan 0.000 0.587 2067 D N 0.278 120.689 120.400 0.018 0.000 2.363 2067 D HA -0.093 4.548 4.640 0.001 0.000 0.220 2067 D C 0.100 176.410 176.300 0.017 0.000 0.994 2067 D CA 0.453 54.467 54.000 0.025 0.000 0.890 2067 D CB 0.062 40.872 40.800 0.017 0.000 0.906 2067 D HN 0.268 nan 8.370 nan 0.000 0.530 2068 N N -0.846 117.862 118.700 0.013 0.000 2.531 2068 N HA 0.326 5.067 4.740 0.001 0.000 0.290 2068 N C 0.890 176.410 175.510 0.017 0.000 1.257 2068 N CA -0.886 52.170 53.050 0.010 0.000 0.863 2068 N CB 1.052 39.541 38.487 0.004 0.000 1.320 2068 N HN -0.219 nan 8.380 nan 0.000 0.538 2069 I N 0.066 120.645 120.570 0.014 0.000 2.142 2069 I HA -0.249 3.921 4.170 0.001 0.000 0.240 2069 I C 1.820 177.952 176.117 0.025 0.000 1.078 2069 I CA 1.457 62.769 61.300 0.020 0.000 1.343 2069 I CB -0.452 37.558 38.000 0.017 0.000 1.046 2069 I HN 0.633 nan 8.210 nan 0.000 0.405 2070 E N 1.003 121.214 120.200 0.018 0.000 2.147 2070 E HA -0.224 4.126 4.350 0.001 0.000 0.199 2070 E C 2.267 178.881 176.600 0.023 0.000 1.005 2070 E CA 1.412 57.823 56.400 0.019 0.000 0.810 2070 E CB -0.505 29.201 29.700 0.010 0.000 0.736 2070 E HN 0.660 nan 8.360 nan 0.000 0.460 2071 G N 1.545 110.357 108.800 0.021 0.000 2.402 2071 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 2071 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 2071 G C 1.634 176.571 174.900 0.061 0.000 1.162 2071 G CA 0.465 45.578 45.100 0.022 0.000 0.777 2071 G HN 0.072 nan 8.290 nan 0.000 0.539 2072 L N 0.330 121.596 121.223 0.072 0.000 2.046 2072 L HA -0.096 4.245 4.340 0.001 0.000 0.208 2072 L C 3.021 179.949 176.870 0.096 0.000 1.077 2072 L CA 0.522 55.424 54.840 0.104 0.000 0.747 2072 L CB -0.626 41.475 42.059 0.070 0.000 0.896 2072 L HN 0.084 nan 8.230 nan 0.000 0.432 2073 V N -0.000 119.953 119.914 0.065 0.000 2.287 2073 V HA -0.351 3.769 4.120 0.001 0.000 0.248 2073 V C 2.392 178.527 176.094 0.068 0.000 1.053 2073 V CA 2.191 64.524 62.300 0.056 0.000 1.027 2073 V CB -0.623 31.225 31.823 0.041 0.000 0.646 2073 V HN 0.557 nan 8.190 nan 0.000 0.447 2074 D N -0.881 119.561 120.400 0.070 0.000 2.104 2074 D HA -0.263 4.378 4.640 0.001 0.000 0.194 2074 D C 2.093 178.469 176.300 0.127 0.000 0.994 2074 D CA 1.830 55.871 54.000 0.069 0.000 0.830 2074 D CB -0.275 40.547 40.800 0.037 0.000 0.959 2074 D HN 0.609 nan 8.370 nan 0.000 0.452 2075 Y N 0.457 120.738 120.300 -0.032 0.000 2.165 2075 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 2075 Y C 2.606 178.467 175.900 -0.065 0.000 1.155 2075 Y CA 1.033 59.095 58.100 -0.064 0.000 1.164 2075 Y CB 0.015 38.426 38.460 -0.082 0.000 0.978 2075 Y HN -0.030 nan 8.280 nan 0.000 0.513 2076 M N 0.123 119.752 119.600 0.049 0.000 2.213 2076 M HA -0.228 4.252 4.480 0.001 0.000 0.263 2076 M C 1.826 178.137 176.300 0.018 0.000 1.062 2076 M CA 1.668 56.943 55.300 -0.042 0.000 1.105 2076 M CB -0.282 32.313 32.600 -0.009 0.000 1.385 2076 M HN 0.160 nan 8.290 nan 0.000 0.417 2077 K N 0.292 120.727 120.400 0.058 0.000 2.044 2077 K HA 0.017 4.338 4.320 0.001 0.000 0.204 2077 K C 0.974 177.620 176.600 0.076 0.000 1.049 2077 K CA 0.738 57.061 56.287 0.060 0.000 0.945 2077 K CB -0.046 32.487 32.500 0.055 0.000 0.724 2077 K HN 0.336 nan 8.250 nan 0.000 0.440 2078 N N 0.695 119.456 118.700 0.101 0.000 2.336 2078 N HA 0.210 4.951 4.740 0.001 0.000 0.290 2078 N C -3.154 172.465 175.510 0.182 0.000 1.058 2078 N CA -1.688 51.428 53.050 0.109 0.000 0.865 2078 N CB 2.721 41.249 38.487 0.069 0.000 1.581 2078 N HN -0.215 nan 8.380 nan 0.000 0.480 2079 P HA 0.281 nan 4.420 nan 0.000 0.281 2079 P C -1.000 176.276 177.300 -0.040 0.000 1.249 2079 P CA -0.090 63.187 63.100 0.294 0.000 0.810 2079 P CB 1.401 33.302 31.700 0.335 0.000 1.008 2080 T N 1.045 115.357 114.554 -0.403 0.000 2.937 2080 T HA 0.272 4.622 4.350 0.001 0.000 0.297 2080 T C -0.178 174.351 174.700 -0.285 0.000 0.991 2080 T CA -0.239 61.663 62.100 -0.330 0.000 0.990 2080 T CB 0.755 69.397 68.868 -0.377 0.000 0.991 2080 T HN 0.249 nan 8.240 nan 0.000 0.440 2081 T N 2.565 117.055 114.554 -0.105 0.000 2.903 2081 T HA 0.037 4.387 4.350 0.001 0.000 0.314 2081 T C 1.042 175.729 174.700 -0.021 0.000 1.078 2081 T CA -0.086 62.005 62.100 -0.015 0.000 1.114 2081 T CB 0.194 69.078 68.868 0.026 0.000 0.987 2081 T HN 0.575 nan 8.240 nan 0.000 0.548 2082 Y N 1.973 122.231 120.300 -0.070 0.000 2.321 2082 Y HA -0.272 4.278 4.550 0.001 0.000 0.281 2082 Y C 2.056 177.919 175.900 -0.061 0.000 1.200 2082 Y CA 2.151 60.213 58.100 -0.062 0.000 1.269 2082 Y CB -0.149 38.296 38.460 -0.025 0.000 0.972 2082 Y HN 0.777 nan 8.280 nan 0.000 0.550 2083 D N -3.155 117.215 120.400 -0.051 0.000 2.380 2083 D HA 0.161 4.801 4.640 0.001 0.000 0.212 2083 D C 1.634 177.868 176.300 -0.110 0.000 1.021 2083 D CA 0.959 54.904 54.000 -0.092 0.000 0.884 2083 D CB -0.451 40.341 40.800 -0.014 0.000 1.001 2083 D HN 0.207 nan 8.370 nan 0.000 0.506 2084 G N 0.558 109.300 108.800 -0.097 0.000 2.167 2084 G HA2 -0.196 3.764 3.960 0.001 0.000 0.194 2084 G HA3 -0.196 3.764 3.960 0.001 0.000 0.194 2084 G C 0.522 175.388 174.900 -0.057 0.000 1.027 2084 G CA 0.133 45.175 45.100 -0.097 0.000 0.717 2084 G HN 0.262 nan 8.290 nan 0.000 0.501 2085 E N -0.637 119.542 120.200 -0.035 0.000 2.465 2085 E HA 0.124 4.474 4.350 0.001 0.000 0.209 2085 E C 1.062 177.658 176.600 -0.007 0.000 0.951 2085 E CA 0.466 56.855 56.400 -0.018 0.000 0.997 2085 E CB 0.611 30.306 29.700 -0.009 0.000 1.025 2085 E HN 0.737 nan 8.360 nan 0.000 0.500 2086 Q N 0.368 120.166 119.800 -0.004 0.000 2.387 2086 Q HA 0.322 4.662 4.340 0.001 0.000 0.273 2086 Q C -1.038 174.970 176.000 0.013 0.000 1.089 2086 Q CA -0.557 55.252 55.803 0.011 0.000 0.824 2086 Q CB 2.195 30.948 28.738 0.024 0.000 1.367 2086 Q HN -0.190 nan 8.270 nan 0.000 0.443 2087 E N 1.999 122.215 120.200 0.027 0.000 2.035 2087 E HA 0.166 4.516 4.350 0.001 0.000 0.271 2087 E C -0.239 176.401 176.600 0.068 0.000 0.953 2087 E CA -0.121 56.303 56.400 0.040 0.000 0.777 2087 E CB 0.190 29.913 29.700 0.038 0.000 1.104 2087 E HN 0.544 nan 8.360 nan 0.000 0.408 2088 I N 1.035 121.658 120.570 0.090 0.000 3.838 2088 I HA 0.341 4.511 4.170 0.001 0.000 0.320 2088 I C 1.211 177.429 176.117 0.169 0.000 1.429 2088 I CA -0.199 61.180 61.300 0.131 0.000 1.223 2088 I CB 0.467 38.562 38.000 0.158 0.000 1.147 2088 I HN 0.368 nan 8.210 nan 0.000 0.410 2089 A N 1.286 124.193 122.820 0.146 0.000 2.015 2089 A HA -0.091 4.229 4.320 0.001 0.000 0.219 2089 A C 2.018 179.731 177.584 0.216 0.000 1.163 2089 A CA 1.125 53.263 52.037 0.169 0.000 0.646 2089 A CB -0.395 18.684 19.000 0.131 0.000 0.806 2089 A HN 0.623 nan 8.150 nan 0.000 0.448 2090 E N -0.811 119.493 120.200 0.175 0.000 2.463 2090 E HA 0.135 4.485 4.350 0.001 0.000 0.191 2090 E C 0.486 177.216 176.600 0.217 0.000 1.083 2090 E CA 0.114 56.616 56.400 0.171 0.000 0.872 2090 E CB 0.259 30.018 29.700 0.099 0.000 0.966 2090 E HN 0.419 nan 8.360 nan 0.000 0.491 2091 V N -0.819 119.254 119.914 0.265 0.000 3.294 2091 V HA 0.029 4.150 4.120 0.001 0.000 0.255 2091 V C -0.032 176.198 176.094 0.227 0.000 1.528 2091 V CA -0.090 62.365 62.300 0.259 0.000 1.086 2091 V CB 0.963 32.888 31.823 0.169 0.000 0.906 2091 V HN 0.254 nan 8.190 nan 0.000 0.433 2092 H N 1.231 120.323 119.070 0.036 0.000 2.524 2092 H HA 0.448 5.005 4.556 0.001 0.000 0.353 2092 H C -2.903 172.108 175.328 -0.528 0.000 1.136 2092 H CA -2.352 53.561 56.048 -0.225 0.000 1.193 2092 H CB 2.567 32.292 29.762 -0.061 0.000 1.558 2092 H HN 0.018 nan 8.280 nan 0.000 0.515 2093 P HA -0.033 nan 4.420 nan 0.000 0.264 2093 P C -1.101 176.133 177.300 -0.109 0.000 1.173 2093 P CA 0.820 63.461 63.100 -0.766 0.000 0.761 2093 P CB 0.520 31.827 31.700 -0.655 0.000 0.794 2094 S N 0.972 116.657 115.700 -0.025 0.000 2.560 2094 S HA 0.219 4.689 4.470 0.001 0.000 0.283 2094 S C 0.526 175.173 174.600 0.078 0.000 1.141 2094 S CA -0.877 57.354 58.200 0.051 0.000 0.902 2094 S CB 0.325 63.583 63.200 0.096 0.000 1.104 2094 S HN 0.191 nan 8.310 nan 0.000 0.454 2095 L N 0.838 122.096 121.223 0.059 0.000 2.263 2095 L HA -0.101 4.240 4.340 0.001 0.000 0.216 2095 L C 2.442 179.355 176.870 0.071 0.000 1.111 2095 L CA 1.267 56.143 54.840 0.061 0.000 0.773 2095 L CB -0.423 41.665 42.059 0.049 0.000 0.906 2095 L HN 0.686 nan 8.230 nan 0.000 0.439 2096 R N -1.571 118.976 120.500 0.079 0.000 2.310 2096 R HA 0.043 4.383 4.340 0.001 0.000 0.202 2096 R C 1.380 177.738 176.300 0.098 0.000 0.933 2096 R CA 0.174 56.320 56.100 0.077 0.000 1.054 2096 R CB 0.217 30.560 30.300 0.072 0.000 0.985 2096 R HN 0.001 nan 8.270 nan 0.000 0.489 2097 S N -0.386 115.396 115.700 0.137 0.000 2.843 2097 S HA 0.292 4.763 4.470 0.001 0.000 0.249 2097 S C 1.156 175.873 174.600 0.196 0.000 1.047 2097 S CA -0.043 58.270 58.200 0.188 0.000 1.042 2097 S CB 0.516 63.910 63.200 0.323 0.000 0.936 2097 S HN 0.373 nan 8.310 nan 0.000 0.531 2098 A N 2.648 125.546 122.820 0.129 0.000 1.892 2098 A HA -0.195 4.125 4.320 0.001 0.000 0.218 2098 A C 1.835 179.454 177.584 0.060 0.000 1.188 2098 A CA 2.208 54.307 52.037 0.104 0.000 0.631 2098 A CB -0.788 18.253 19.000 0.068 0.000 0.822 2098 A HN 0.760 nan 8.150 nan 0.000 0.447 2099 D N -0.086 120.333 120.400 0.031 0.000 2.322 2099 D HA -0.190 4.451 4.640 0.001 0.000 0.210 2099 D C 1.515 177.775 176.300 -0.066 0.000 0.983 2099 D CA 1.584 55.579 54.000 -0.008 0.000 0.902 2099 D CB -0.392 40.405 40.800 -0.005 0.000 0.905 2099 D HN 0.614 nan 8.370 nan 0.000 0.483 2100 I N -1.934 118.568 120.570 -0.113 0.000 4.139 2100 I HA 0.064 4.235 4.170 0.001 0.000 0.320 2100 I C 0.281 176.047 176.117 -0.585 0.000 1.290 2100 I CA -0.060 61.034 61.300 -0.343 0.000 1.253 2100 I CB 0.454 38.193 38.000 -0.435 0.000 1.122 2100 I HN -0.238 nan 8.210 nan 0.000 0.421 2101 F N 1.571 121.506 119.950 -0.025 0.000 2.532 2101 F HA 0.366 4.893 4.527 0.000 0.000 0.313 2101 F C -1.734 174.034 175.800 -0.053 0.000 1.301 2101 F CA -2.258 55.713 58.000 -0.048 0.000 1.154 2101 F CB -0.074 38.894 39.000 -0.054 0.000 1.335 2101 F HN -0.196 nan 8.300 nan 0.000 0.542 2102 P HA -0.288 nan 4.420 nan 0.000 0.221 2102 P C 1.300 178.616 177.300 0.026 0.000 1.153 2102 P CA 1.866 64.982 63.100 0.027 0.000 0.858 2102 P CB 0.161 31.864 31.700 0.004 0.000 0.783 2103 K N -1.854 118.539 120.400 -0.011 0.000 2.280 2103 K HA -0.055 4.266 4.320 0.001 0.000 0.202 2103 K C 1.885 178.391 176.600 -0.157 0.000 1.047 2103 K CA 1.055 57.243 56.287 -0.164 0.000 0.942 2103 K CB -0.280 32.007 32.500 -0.356 0.000 0.739 2103 K HN 0.150 nan 8.250 nan 0.000 0.457 2104 M N 0.286 119.864 119.600 -0.036 0.000 2.236 2104 M HA -0.038 4.442 4.480 0.001 0.000 0.266 2104 M C 1.751 178.072 176.300 0.036 0.000 1.070 2104 M CA 1.341 56.640 55.300 -0.001 0.000 1.137 2104 M CB -0.742 31.891 32.600 0.056 0.000 1.378 2104 M HN 0.069 nan 8.290 nan 0.000 0.426 2105 R N 0.556 121.085 120.500 0.049 0.000 2.165 2105 R HA -0.207 4.133 4.340 0.001 0.000 0.254 2105 R C 1.836 178.171 176.300 0.059 0.000 1.153 2105 R CA 1.625 57.757 56.100 0.053 0.000 0.971 2105 R CB -0.636 29.692 30.300 0.048 0.000 0.878 2105 R HN 0.530 nan 8.270 nan 0.000 0.449 2106 N N 0.648 119.395 118.700 0.078 0.000 2.250 2106 N HA -0.022 4.718 4.740 0.001 0.000 0.181 2106 N C 0.807 176.368 175.510 0.085 0.000 1.017 2106 N CA 0.389 53.493 53.050 0.090 0.000 0.866 2106 N CB -0.084 38.482 38.487 0.132 0.000 0.985 2106 N HN 0.119 nan 8.380 nan 0.000 0.429 2107 L N 1.438 122.714 121.223 0.089 0.000 2.558 2107 L HA -0.078 4.262 4.340 0.001 0.000 0.301 2107 L C 1.013 177.918 176.870 0.059 0.000 1.267 2107 L CA 0.493 55.380 54.840 0.079 0.000 0.854 2107 L CB 0.002 42.099 42.059 0.063 0.000 1.103 2107 L HN 0.250 nan 8.230 nan 0.000 0.522 2108 T N -2.717 111.870 114.554 0.056 0.000 2.896 2108 T HA 0.265 4.615 4.350 0.001 0.000 0.297 2108 T C 0.664 175.389 174.700 0.042 0.000 1.108 2108 T CA -0.938 61.189 62.100 0.045 0.000 1.004 2108 T CB 1.861 70.753 68.868 0.040 0.000 1.159 2108 T HN 0.516 nan 8.240 nan 0.000 0.499 2109 E N 1.208 121.429 120.200 0.036 0.000 2.108 2109 E HA -0.258 4.093 4.350 0.001 0.000 0.203 2109 E C 1.793 178.413 176.600 0.034 0.000 1.022 2109 E CA 1.921 58.341 56.400 0.033 0.000 0.823 2109 E CB -0.326 29.391 29.700 0.029 0.000 0.744 2109 E HN 0.846 nan 8.360 nan 0.000 0.456 2110 K N 0.665 121.084 120.400 0.032 0.000 2.103 2110 K HA -0.184 4.137 4.320 0.001 0.000 0.207 2110 K C 1.461 178.083 176.600 0.037 0.000 1.048 2110 K CA 1.750 58.056 56.287 0.032 0.000 0.930 2110 K CB 0.030 32.547 32.500 0.028 0.000 0.716 2110 K HN -0.041 nan 8.250 nan 0.000 0.444 2111 D N 1.006 121.432 120.400 0.044 0.000 2.144 2111 D HA -0.128 4.513 4.640 0.001 0.000 0.200 2111 D C 2.056 178.390 176.300 0.057 0.000 0.978 2111 D CA 0.861 54.893 54.000 0.053 0.000 0.833 2111 D CB -0.108 40.733 40.800 0.067 0.000 0.961 2111 D HN 0.259 nan 8.370 nan 0.000 0.470 2112 L N 0.482 121.736 121.223 0.052 0.000 1.994 2112 L HA -0.166 4.175 4.340 0.001 0.000 0.208 2112 L C 2.599 179.498 176.870 0.049 0.000 1.071 2112 L CA 0.819 55.689 54.840 0.050 0.000 0.745 2112 L CB -0.696 41.389 42.059 0.043 0.000 0.892 2112 L HN -0.052 nan 8.230 nan 0.000 0.431 2113 V N 0.415 120.355 119.914 0.042 0.000 2.250 2113 V HA -0.375 3.745 4.120 0.001 0.000 0.250 2113 V C 2.808 178.929 176.094 0.044 0.000 1.060 2113 V CA 2.110 64.433 62.300 0.039 0.000 1.030 2113 V CB -1.112 30.731 31.823 0.033 0.000 0.643 2113 V HN 0.528 nan 8.190 nan 0.000 0.445 2114 A N -0.228 122.620 122.820 0.047 0.000 1.877 2114 A HA -0.197 4.123 4.320 0.001 0.000 0.216 2114 A C 2.202 179.824 177.584 0.065 0.000 1.186 2114 A CA 2.140 54.208 52.037 0.051 0.000 0.620 2114 A CB -0.615 18.408 19.000 0.038 0.000 0.822 2114 A HN 0.502 nan 8.150 nan 0.000 0.443 2115 I N -0.216 120.398 120.570 0.072 0.000 2.151 2115 I HA -0.359 3.811 4.170 0.001 0.000 0.243 2115 I C 3.007 179.171 176.117 0.078 0.000 1.080 2115 I CA 1.295 62.656 61.300 0.101 0.000 1.339 2115 I CB -0.428 37.642 38.000 0.118 0.000 1.039 2115 I HN 0.394 nan 8.210 nan 0.000 0.409 2116 A N 0.862 123.716 122.820 0.056 0.000 1.908 2116 A HA -0.161 4.159 4.320 0.001 0.000 0.218 2116 A C 2.436 180.032 177.584 0.020 0.000 1.181 2116 A CA 1.997 54.054 52.037 0.034 0.000 0.627 2116 A CB -1.459 17.563 19.000 0.036 0.000 0.818 2116 A HN 0.491 nan 8.150 nan 0.000 0.445 2117 G N -1.500 107.325 108.800 0.042 0.000 2.418 2117 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 2117 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 2117 G C 1.571 176.504 174.900 0.055 0.000 1.158 2117 G CA 1.210 46.337 45.100 0.046 0.000 0.771 2117 G HN 0.794 nan 8.290 nan 0.000 0.545 2118 H N 0.541 119.582 119.070 -0.048 0.000 2.352 2118 H HA 0.001 4.557 4.556 0.000 0.000 0.299 2118 H C 2.474 177.655 175.328 -0.246 0.000 1.097 2118 H CA 1.231 57.211 56.048 -0.112 0.000 1.311 2118 H CB -0.025 29.632 29.762 -0.175 0.000 1.377 2118 H HN 0.358 nan 8.280 nan 0.000 0.504 2119 I N 0.886 121.262 120.570 -0.323 0.000 2.830 2119 I HA -0.212 3.958 4.170 0.001 0.000 0.263 2119 I C 1.786 177.714 176.117 -0.314 0.000 1.230 2119 I CA 0.546 61.622 61.300 -0.372 0.000 1.480 2119 I CB 0.058 37.999 38.000 -0.097 0.000 1.095 2119 I HN 0.270 nan 8.210 nan 0.000 0.455 2120 L N -1.092 120.001 121.223 -0.216 0.000 2.556 2120 L HA 0.065 4.406 4.340 0.001 0.000 0.226 2120 L C 2.137 178.884 176.870 -0.205 0.000 1.089 2120 L CA 0.077 54.821 54.840 -0.159 0.000 0.864 2120 L CB -0.017 42.001 42.059 -0.069 0.000 1.067 2120 L HN -0.019 nan 8.230 nan 0.000 0.477 2121 V N -0.567 119.213 119.914 -0.224 0.000 2.500 2121 V HA -0.102 4.019 4.120 0.001 0.000 0.243 2121 V C 2.318 178.232 176.094 -0.300 0.000 1.039 2121 V CA 1.062 63.249 62.300 -0.189 0.000 1.053 2121 V CB 0.086 31.877 31.823 -0.054 0.000 0.695 2121 V HN 0.256 nan 8.190 nan 0.000 0.463 2122 E N 1.060 120.954 120.200 -0.512 0.000 2.026 2122 E HA -0.202 4.148 4.350 0.001 0.000 0.206 2122 E C -0.231 175.974 176.600 -0.659 0.000 1.028 2122 E CA 2.559 58.536 56.400 -0.704 0.000 0.845 2122 E CB -1.436 27.405 29.700 -1.431 0.000 0.772 2122 E HN 0.422 nan 8.360 nan 0.000 0.462 2123 P HA -0.232 nan 4.420 nan 0.000 0.219 2123 P C 0.441 177.619 177.300 -0.204 0.000 1.149 2123 P CA 1.972 64.781 63.100 -0.484 0.000 0.835 2123 P CB -0.102 31.412 31.700 -0.310 0.000 0.778 2124 K N -1.275 119.005 120.400 -0.199 0.000 2.365 2124 K HA 0.046 4.366 4.320 0.001 0.000 0.199 2124 K C 2.154 178.697 176.600 -0.096 0.000 1.045 2124 K CA 0.723 56.939 56.287 -0.118 0.000 0.962 2124 K CB -0.135 32.295 32.500 -0.117 0.000 0.759 2124 K HN 0.250 nan 8.250 nan 0.000 0.469 2125 I N 0.008 120.507 120.570 -0.117 0.000 2.685 2125 I HA -0.118 4.052 4.170 0.001 0.000 0.251 2125 I C 1.848 177.947 176.117 -0.029 0.000 1.102 2125 I CA 0.498 61.756 61.300 -0.070 0.000 1.442 2125 I CB 0.078 38.037 38.000 -0.069 0.000 1.194 2125 I HN -0.011 nan 8.210 nan 0.000 0.448 2126 L N 0.262 121.467 121.223 -0.031 0.000 2.179 2126 L HA 0.138 4.478 4.340 0.001 0.000 0.208 2126 L C 1.788 178.706 176.870 0.079 0.000 1.096 2126 L CA 0.915 55.786 54.840 0.053 0.000 0.779 2126 L CB -0.987 41.148 42.059 0.126 0.000 0.922 2126 L HN 0.542 nan 8.230 nan 0.000 0.443 2127 G N 0.677 109.512 108.800 0.058 0.000 2.609 2127 G HA2 -0.387 3.573 3.960 0.001 0.000 0.288 2127 G HA3 -0.387 3.573 3.960 0.001 0.000 0.288 2127 G C 0.495 175.479 174.900 0.141 0.000 1.211 2127 G CA 0.479 45.627 45.100 0.079 0.000 0.963 2127 G HN 0.252 nan 8.290 nan 0.000 0.541 2128 D N 1.146 121.616 120.400 0.116 0.000 2.137 2128 D HA 0.067 4.708 4.640 0.001 0.000 0.202 2128 D C 2.478 178.866 176.300 0.147 0.000 0.970 2128 D CA 1.521 55.591 54.000 0.117 0.000 0.837 2128 D CB -0.271 40.577 40.800 0.081 0.000 0.981 2128 D HN 0.636 nan 8.370 nan 0.000 0.475 2129 K N 0.598 121.092 120.400 0.157 0.000 2.052 2129 K HA -0.205 4.116 4.320 0.001 0.000 0.215 2129 K C 2.179 178.920 176.600 0.236 0.000 1.053 2129 K CA 1.362 57.758 56.287 0.181 0.000 0.934 2129 K CB -0.596 32.009 32.500 0.176 0.000 0.717 2129 K HN 0.347 nan 8.250 nan 0.000 0.450 2130 W N 2.479 123.817 121.300 0.065 0.000 2.341 2130 W HA -0.184 4.477 4.660 0.001 0.000 0.283 2130 W C 1.385 177.943 176.519 0.066 0.000 1.215 2130 W CA 1.671 59.053 57.345 0.062 0.000 1.211 2130 W CB -0.565 28.905 29.460 0.017 0.000 1.131 2130 W HN 0.122 nan 8.180 nan 0.000 0.552 2131 G N 1.093 109.919 108.800 0.042 0.000 2.752 2131 G HA2 -0.096 3.864 3.960 0.001 0.000 0.209 2131 G HA3 -0.096 3.864 3.960 0.001 0.000 0.209 2131 G C 1.303 176.141 174.900 -0.104 0.000 1.392 2131 G CA 1.201 46.246 45.100 -0.092 0.000 0.873 2131 G HN 0.311 nan 8.290 nan 0.000 0.586 2132 G N -0.580 108.205 108.800 -0.026 0.000 3.523 2132 G HA2 0.474 4.435 3.960 0.001 0.000 0.270 2132 G HA3 0.474 4.435 3.960 0.001 0.000 0.270 2132 G C 0.778 175.693 174.900 0.024 0.000 1.134 2132 G CA 0.574 45.657 45.100 -0.029 0.000 0.825 2132 G HN 1.587 nan 8.290 nan 0.000 0.534 2133 G N 0.943 109.786 108.800 0.070 0.000 2.487 2133 G HA2 -0.222 3.738 3.960 0.001 0.000 0.243 2133 G HA3 -0.222 3.738 3.960 0.001 0.000 0.243 2133 G C 0.820 175.801 174.900 0.134 0.000 0.918 2133 G CA 0.099 45.276 45.100 0.129 0.000 1.260 2133 G HN 0.299 nan 8.290 nan 0.000 0.408 2134 K N 1.093 121.571 120.400 0.131 0.000 2.056 2134 K HA 0.129 4.449 4.320 0.001 0.000 0.205 2134 K C 2.734 179.407 176.600 0.122 0.000 1.035 2134 K CA 1.092 57.447 56.287 0.113 0.000 0.955 2134 K CB -0.780 31.775 32.500 0.092 0.000 0.769 2134 K HN 0.433 nan 8.250 nan 0.000 0.447 2135 V N 1.084 121.074 119.914 0.126 0.000 2.332 2135 V HA -0.252 3.868 4.120 0.001 0.000 0.248 2135 V C 2.175 178.355 176.094 0.144 0.000 1.055 2135 V CA 1.677 64.046 62.300 0.115 0.000 1.038 2135 V CB -0.453 31.434 31.823 0.107 0.000 0.651 2135 V HN 0.331 nan 8.190 nan 0.000 0.450 2136 Y N -1.853 118.438 120.300 -0.015 0.000 2.546 2136 Y HA 0.098 4.648 4.550 0.000 0.000 0.287 2136 Y C 0.722 176.468 175.900 -0.257 0.000 1.158 2136 Y CA 0.055 58.064 58.100 -0.152 0.000 1.307 2136 Y CB 0.321 38.707 38.460 -0.124 0.000 1.036 2136 Y HN 0.281 nan 8.280 nan 0.000 0.532 2137 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 2137 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 2137 Y CA 0.000 58.033 58.100 -0.112 0.000 1.940 2137 Y CB 0.000 38.298 38.460 -0.270 0.000 1.050 2137 Y HN 0.000 nan 8.280 nan 0.000 0.758