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 2cbt_1_B DATA FIRST_RESID 2002 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVAQSAWVD TGVYASNPAD DATA SEQUENCE ISSVTADANG SASTSLTVRR SFEGFLWDGT RWGTVDCTTA ACHVTLRDAL DATA SEQUENCE SNGPEGVAIS F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2002 A HA 0.000 nan 4.320 nan 0.000 0.244 2002 A C 0.000 177.573 177.584 -0.019 0.000 1.274 2002 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2002 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2003 P HA 0.328 nan 4.420 nan 0.000 0.266 2003 P C 0.044 177.313 177.300 -0.052 0.000 1.186 2003 P CA 0.677 63.751 63.100 -0.044 0.000 0.767 2003 P CB 0.373 32.052 31.700 -0.034 0.000 0.820 2004 T N -1.051 113.458 114.554 -0.075 0.000 2.906 2004 T HA 0.798 5.154 4.350 0.011 0.000 0.295 2004 T C -1.289 173.357 174.700 -0.089 0.000 1.075 2004 T CA -0.747 61.311 62.100 -0.070 0.000 1.005 2004 T CB 1.898 70.731 68.868 -0.059 0.000 1.136 2004 T HN 0.476 nan 8.240 nan 0.000 0.498 2005 A N 1.461 124.234 122.820 -0.078 0.000 2.520 2005 A HA 0.858 5.185 4.320 0.011 0.000 0.298 2005 A C -0.247 177.296 177.584 -0.068 0.000 1.051 2005 A CA -0.615 51.372 52.037 -0.084 0.000 0.690 2005 A CB 1.803 20.749 19.000 -0.091 0.000 1.281 2005 A HN 1.430 nan 8.150 nan 0.000 0.402 2006 T N 0.408 114.924 114.554 -0.064 0.000 2.982 2006 T HA 0.623 4.980 4.350 0.011 0.000 0.321 2006 T C -1.278 173.394 174.700 -0.047 0.000 1.229 2006 T CA -0.321 61.749 62.100 -0.051 0.000 1.044 2006 T CB 1.109 69.950 68.868 -0.045 0.000 1.184 2006 T HN 1.135 nan 8.240 nan 0.000 0.477 2007 V N 2.783 122.673 119.914 -0.041 0.000 2.919 2007 V HA 0.966 5.092 4.120 0.011 0.000 0.316 2007 V C 0.141 176.212 176.094 -0.037 0.000 1.077 2007 V CA -0.733 61.545 62.300 -0.038 0.000 0.977 2007 V CB 1.922 33.724 31.823 -0.035 0.000 1.039 2007 V HN 1.149 nan 8.190 nan 0.000 0.441 2008 T N 3.066 117.597 114.554 -0.038 0.000 3.933 2008 T HA 0.419 4.776 4.350 0.011 0.000 0.357 2008 T C -3.219 171.458 174.700 -0.038 0.000 1.077 2008 T CA -0.811 61.267 62.100 -0.037 0.000 1.082 2008 T CB 2.136 70.985 68.868 -0.031 0.000 1.158 2008 T HN 0.570 nan 8.240 nan 0.000 0.472 2009 P HA 0.396 nan 4.420 nan 0.000 0.279 2009 P C 0.423 177.677 177.300 -0.076 0.000 1.252 2009 P CA -0.493 62.574 63.100 -0.055 0.000 0.811 2009 P CB 1.530 33.197 31.700 -0.055 0.000 1.035 2010 S N -0.623 115.033 115.700 -0.073 0.000 2.566 2010 S HA 0.123 4.600 4.470 0.011 0.000 0.234 2010 S C 0.747 175.276 174.600 -0.118 0.000 1.075 2010 S CA 0.029 58.178 58.200 -0.086 0.000 0.926 2010 S CB -0.432 62.739 63.200 -0.049 0.000 0.811 2010 S HN 0.495 nan 8.310 nan 0.000 0.518 2011 S N 0.712 116.361 115.700 -0.085 0.000 2.525 2011 S HA 0.682 5.158 4.470 0.011 0.000 0.290 2011 S C 0.724 175.276 174.600 -0.079 0.000 1.152 2011 S CA -0.243 57.911 58.200 -0.077 0.000 1.072 2011 S CB 1.201 64.380 63.200 -0.034 0.000 1.027 2011 S HN 1.138 nan 8.310 nan 0.000 0.500 2012 G N 1.090 109.846 108.800 -0.073 0.000 2.131 2012 G HA2 -0.175 3.791 3.960 0.011 0.000 0.201 2012 G HA3 -0.175 3.791 3.960 0.011 0.000 0.201 2012 G C -0.200 174.661 174.900 -0.064 0.000 1.000 2012 G CA -0.450 44.624 45.100 -0.042 0.000 0.680 2012 G HN 0.565 nan 8.290 nan 0.000 0.514 2013 L N 0.480 121.602 121.223 -0.170 0.000 2.456 2013 L HA 0.708 5.054 4.340 0.011 0.000 0.257 2013 L C 0.995 177.876 176.870 0.018 0.000 1.162 2013 L CA -0.136 54.543 54.840 -0.268 0.000 0.808 2013 L CB 1.190 42.728 42.059 -0.868 0.000 1.136 2013 L HN 0.296 nan 8.230 nan 0.000 0.466 2014 S N -1.125 114.679 115.700 0.173 0.000 3.081 2014 S HA 0.268 4.745 4.470 0.011 0.000 0.316 2014 S C -1.306 173.579 174.600 0.476 0.000 1.089 2014 S CA -0.800 57.620 58.200 0.367 0.000 0.897 2014 S CB 1.146 64.450 63.200 0.172 0.000 1.358 2014 S HN 0.627 nan 8.310 nan 0.000 0.678 2015 D N -0.184 120.375 120.400 0.264 0.000 2.396 2015 D HA 0.525 5.171 4.640 0.011 0.000 0.225 2015 D C 0.626 177.016 176.300 0.149 0.000 1.121 2015 D CA 0.731 54.852 54.000 0.202 0.000 0.853 2015 D CB -0.033 40.833 40.800 0.110 0.000 1.043 2015 D HN 0.927 nan 8.370 nan 0.000 0.500 2016 G N 2.591 111.484 108.800 0.156 0.000 2.143 2016 G HA2 -0.208 3.758 3.960 0.011 0.000 0.175 2016 G HA3 -0.208 3.758 3.960 0.011 0.000 0.175 2016 G C 0.324 175.274 174.900 0.082 0.000 1.004 2016 G CA -0.154 45.006 45.100 0.101 0.000 0.671 2016 G HN 0.549 nan 8.290 nan 0.000 0.512 2017 T N 1.334 115.946 114.554 0.097 0.000 2.834 2017 T HA 0.437 4.794 4.350 0.011 0.000 0.298 2017 T C 0.705 175.421 174.700 0.026 0.000 0.966 2017 T CA -0.026 62.103 62.100 0.047 0.000 1.141 2017 T CB 2.070 70.944 68.868 0.011 0.000 0.905 2017 T HN 0.466 nan 8.240 nan 0.000 0.535 2018 V N 5.662 125.584 119.914 0.013 0.000 2.408 2018 V HA 0.356 4.483 4.120 0.011 0.000 0.267 2018 V C 0.589 176.677 176.094 -0.010 0.000 1.047 2018 V CA -0.605 61.698 62.300 0.005 0.000 0.937 2018 V CB 0.514 32.340 31.823 0.006 0.000 0.999 2018 V HN 0.781 nan 8.190 nan 0.000 0.472 2019 V N 2.371 122.277 119.914 -0.014 0.000 2.994 2019 V HA 0.664 4.790 4.120 0.011 0.000 0.318 2019 V C -0.179 175.903 176.094 -0.020 0.000 1.085 2019 V CA -1.020 61.265 62.300 -0.025 0.000 0.998 2019 V CB 1.994 33.795 31.823 -0.036 0.000 1.063 2019 V HN 0.704 nan 8.190 nan 0.000 0.447 2020 K N 2.380 122.766 120.400 -0.025 0.000 2.419 2020 K HA 0.491 4.818 4.320 0.011 0.000 0.244 2020 K C -0.977 175.606 176.600 -0.028 0.000 1.045 2020 K CA -0.349 55.924 56.287 -0.024 0.000 1.004 2020 K CB 1.212 33.698 32.500 -0.024 0.000 1.376 2020 K HN 0.779 nan 8.250 nan 0.000 0.460 2021 V N 1.511 121.409 119.914 -0.027 0.000 2.546 2021 V HA 0.615 4.742 4.120 0.011 0.000 0.284 2021 V C 0.250 176.319 176.094 -0.042 0.000 1.050 2021 V CA -0.946 61.334 62.300 -0.034 0.000 0.981 2021 V CB 1.132 32.938 31.823 -0.028 0.000 0.990 2021 V HN 0.689 nan 8.190 nan 0.000 0.474 2022 A N 3.100 125.888 122.820 -0.053 0.000 2.449 2022 A HA 0.928 5.255 4.320 0.011 0.000 0.302 2022 A C 0.077 177.609 177.584 -0.087 0.000 1.048 2022 A CA -0.032 51.967 52.037 -0.063 0.000 0.708 2022 A CB 1.720 20.689 19.000 -0.053 0.000 1.274 2022 A HN 1.225 nan 8.150 nan 0.000 0.410 2023 G N -0.394 108.338 108.800 -0.112 0.000 2.705 2023 G HA2 0.923 4.890 3.960 0.011 0.000 0.299 2023 G HA3 0.923 4.890 3.960 0.011 0.000 0.299 2023 G C -0.341 174.479 174.900 -0.134 0.000 1.315 2023 G CA -0.326 44.678 45.100 -0.160 0.000 1.045 2023 G HN 2.222 nan 8.290 nan 0.000 0.517 2024 A N -2.617 120.111 122.820 -0.152 0.000 2.596 2024 A HA 0.632 4.959 4.320 0.011 0.000 0.305 2024 A C 0.448 177.972 177.584 -0.100 0.000 1.032 2024 A CA 0.447 52.419 52.037 -0.107 0.000 0.776 2024 A CB 0.292 19.247 19.000 -0.076 0.000 1.253 2024 A HN 2.627 nan 8.150 nan 0.000 0.402 2025 G N 0.199 108.955 108.800 -0.073 0.000 2.155 2025 G HA2 -0.147 3.820 3.960 0.011 0.000 0.257 2025 G HA3 -0.147 3.820 3.960 0.011 0.000 0.257 2025 G C 0.320 175.188 174.900 -0.053 0.000 0.983 2025 G CA 0.658 45.728 45.100 -0.050 0.000 0.676 2025 G HN 1.267 nan 8.290 nan 0.000 0.528 2026 L N -0.772 120.391 121.223 -0.100 0.000 2.474 2026 L HA 0.422 4.768 4.340 0.011 0.000 0.259 2026 L C 1.072 177.971 176.870 0.049 0.000 1.232 2026 L CA -0.448 54.333 54.840 -0.098 0.000 0.821 2026 L CB 0.362 42.218 42.059 -0.339 0.000 1.108 2026 L HN 0.199 nan 8.230 nan 0.000 0.495 2027 Q N 0.999 120.912 119.800 0.189 0.000 2.294 2027 Q HA 0.382 4.729 4.340 0.011 0.000 0.257 2027 Q C -0.355 175.720 176.000 0.125 0.000 0.955 2027 Q CA -0.246 55.634 55.803 0.129 0.000 0.936 2027 Q CB 1.447 30.250 28.738 0.107 0.000 1.188 2027 Q HN 0.604 nan 8.270 nan 0.000 0.420 2028 A N 3.047 125.904 122.820 0.061 0.000 2.531 2028 A HA 0.411 4.738 4.320 0.011 0.000 0.236 2028 A C 1.242 178.844 177.584 0.030 0.000 1.062 2028 A CA 0.643 52.704 52.037 0.041 0.000 0.760 2028 A CB -0.498 18.511 19.000 0.016 0.000 0.995 2028 A HN 1.342 nan 8.150 nan 0.000 0.501 2029 G N 1.784 110.596 108.800 0.021 0.000 2.184 2029 G HA2 -0.221 3.746 3.960 0.011 0.000 0.264 2029 G HA3 -0.221 3.746 3.960 0.011 0.000 0.264 2029 G C 0.412 175.292 174.900 -0.033 0.000 0.975 2029 G CA 0.760 45.854 45.100 -0.010 0.000 0.642 2029 G HN 1.271 nan 8.290 nan 0.000 0.536 2030 T N 1.201 115.759 114.554 0.007 0.000 2.799 2030 T HA 0.664 5.021 4.350 0.011 0.000 0.286 2030 T C 0.475 175.037 174.700 -0.229 0.000 0.973 2030 T CA 0.420 62.440 62.100 -0.132 0.000 1.035 2030 T CB 1.752 70.535 68.868 -0.142 0.000 0.932 2030 T HN 1.242 nan 8.240 nan 0.000 0.469 2031 A N 3.538 126.108 122.820 -0.416 0.000 2.320 2031 A HA 0.587 4.913 4.320 0.011 0.000 0.287 2031 A C -1.069 176.118 177.584 -0.661 0.000 1.181 2031 A CA -0.398 51.393 52.037 -0.411 0.000 0.831 2031 A CB -0.134 18.615 19.000 -0.419 0.000 1.102 2031 A HN 0.837 nan 8.150 nan 0.000 0.513 2032 Y N 1.153 121.323 120.300 -0.217 0.000 2.338 2032 Y HA 0.358 4.914 4.550 0.010 0.000 0.328 2032 Y C -0.233 175.589 175.900 -0.131 0.000 0.965 2032 Y CA -0.486 57.526 58.100 -0.146 0.000 1.208 2032 Y CB 0.842 39.257 38.460 -0.075 0.000 1.132 2032 Y HN 0.793 nan 8.280 nan 0.000 0.469 2033 W N 2.482 123.761 121.300 -0.035 0.000 2.187 2033 W HA 0.389 5.053 4.660 0.007 0.000 0.348 2033 W C -0.453 176.039 176.519 -0.046 0.000 1.282 2033 W CA -0.190 57.109 57.345 -0.076 0.000 1.271 2033 W CB 0.386 29.747 29.460 -0.166 0.000 1.170 2033 W HN 0.115 nan 8.180 nan 0.000 0.583 2034 V N 2.973 123.023 119.914 0.228 0.000 2.380 2034 V HA 0.724 4.851 4.120 0.011 0.000 0.286 2034 V C -0.157 175.977 176.094 0.068 0.000 1.015 2034 V CA -0.880 61.485 62.300 0.107 0.000 0.834 2034 V CB 0.624 32.487 31.823 0.068 0.000 1.009 2034 V HN 0.628 nan 8.190 nan 0.000 0.428 2035 A N 3.957 126.798 122.820 0.034 0.000 2.475 2035 A HA 0.743 5.070 4.320 0.011 0.000 0.301 2035 A C -0.732 176.867 177.584 0.025 0.000 1.059 2035 A CA -0.677 51.364 52.037 0.007 0.000 0.710 2035 A CB 1.843 20.831 19.000 -0.021 0.000 1.288 2035 A HN 0.680 nan 8.150 nan 0.000 0.408 2036 Q N 1.254 121.045 119.800 -0.015 0.000 2.307 2036 Q HA 0.533 4.880 4.340 0.011 0.000 0.259 2036 Q C -0.674 175.371 176.000 0.075 0.000 0.998 2036 Q CA 0.119 55.923 55.803 0.002 0.000 0.923 2036 Q CB 0.403 29.059 28.738 -0.137 0.000 1.196 2036 Q HN 0.780 nan 8.270 nan 0.000 0.416 2037 S N 1.867 117.710 115.700 0.239 0.000 2.618 2037 S HA 0.869 5.346 4.470 0.011 0.000 0.277 2037 S C -1.458 173.351 174.600 0.348 0.000 1.138 2037 S CA -0.970 57.440 58.200 0.350 0.000 0.844 2037 S CB 1.872 65.213 63.200 0.235 0.000 1.127 2037 S HN 0.693 nan 8.310 nan 0.000 0.474 2038 A N 0.566 123.604 122.820 0.363 0.000 2.343 2038 A HA 0.614 4.940 4.320 0.011 0.000 0.308 2038 A C -1.463 176.245 177.584 0.206 0.000 1.092 2038 A CA -0.562 51.598 52.037 0.205 0.000 0.751 2038 A CB 0.391 19.458 19.000 0.112 0.000 1.203 2038 A HN 0.759 nan 8.150 nan 0.000 0.452 2039 W N 4.276 125.489 121.300 -0.145 0.000 2.518 2039 W HA 0.257 4.923 4.660 0.010 0.000 0.439 2039 W C 1.184 177.511 176.519 -0.320 0.000 1.075 2039 W CA -0.026 57.096 57.345 -0.372 0.000 1.646 2039 W CB 0.058 29.287 29.460 -0.385 0.000 1.721 2039 W HN 0.587 nan 8.180 nan 0.000 0.386 2040 V N -0.036 119.666 119.914 -0.353 0.000 3.305 2040 V HA -0.023 4.104 4.120 0.011 0.000 0.269 2040 V C 0.531 176.349 176.094 -0.460 0.000 1.157 2040 V CA 1.162 63.184 62.300 -0.462 0.000 1.157 2040 V CB -0.463 30.722 31.823 -1.063 0.000 0.772 2040 V HN 0.395 nan 8.190 nan 0.000 0.498 2041 D N -0.647 119.393 120.400 -0.599 0.000 2.639 2041 D HA 0.191 4.838 4.640 0.011 0.000 0.271 2041 D C -0.838 174.825 176.300 -1.061 0.000 1.254 2041 D CA -0.108 53.519 54.000 -0.621 0.000 0.810 2041 D CB 2.245 42.717 40.800 -0.547 0.000 1.351 2041 D HN 0.165 nan 8.370 nan 0.000 0.427 2042 T N 0.895 114.908 114.554 -0.902 0.000 2.961 2042 T HA 0.500 4.857 4.350 0.011 0.000 0.270 2042 T C 1.034 174.947 174.700 -1.311 0.000 0.926 2042 T CA 0.477 61.808 62.100 -1.281 0.000 1.112 2042 T CB 0.241 68.776 68.868 -0.556 0.000 0.926 2042 T HN 0.661 nan 8.240 nan 0.000 0.612 2043 G N 2.194 109.720 108.800 -2.122 0.000 2.697 2043 G HA2 -0.210 3.756 3.960 0.011 0.000 0.200 2043 G HA3 -0.210 3.756 3.960 0.011 0.000 0.200 2043 G C 0.039 174.443 174.900 -0.825 0.000 1.106 2043 G CA -0.407 44.193 45.100 -0.833 0.000 0.748 2043 G HN 0.728 nan 8.290 nan 0.000 0.503 2044 V N 1.755 121.089 119.914 -0.967 0.000 2.924 2044 V HA 0.580 4.706 4.120 0.011 0.000 0.305 2044 V C 0.137 175.733 176.094 -0.830 0.000 1.073 2044 V CA 0.067 61.915 62.300 -0.753 0.000 1.098 2044 V CB 0.858 32.305 31.823 -0.627 0.000 1.000 2044 V HN 0.332 nan 8.190 nan 0.000 0.484 2045 Y N 0.673 120.573 120.300 -0.667 0.000 2.570 2045 Y HA 0.725 5.282 4.550 0.012 0.000 0.345 2045 Y C 0.164 175.742 175.900 -0.537 0.000 1.014 2045 Y CA -0.956 56.804 58.100 -0.566 0.000 1.063 2045 Y CB 2.149 40.147 38.460 -0.770 0.000 1.272 2045 Y HN 0.666 nan 8.280 nan 0.000 0.477 2046 A N 1.791 124.587 122.820 -0.040 0.000 2.466 2046 A HA 0.692 5.019 4.320 0.011 0.000 0.291 2046 A C -0.976 176.852 177.584 0.405 0.000 1.234 2046 A CA -0.501 51.571 52.037 0.058 0.000 0.752 2046 A CB 0.462 19.326 19.000 -0.227 0.000 1.153 2046 A HN 0.542 nan 8.150 nan 0.000 0.458 2047 S N 0.947 116.957 115.700 0.518 0.000 2.651 2047 S HA 0.406 4.883 4.470 0.011 0.000 0.291 2047 S C 0.139 174.996 174.600 0.428 0.000 1.141 2047 S CA -0.550 57.939 58.200 0.482 0.000 1.027 2047 S CB 1.052 64.528 63.200 0.461 0.000 1.043 2047 S HN 0.758 nan 8.310 nan 0.000 0.530 2048 N N 2.801 121.487 118.700 -0.023 0.000 2.439 2048 N HA 0.278 5.025 4.740 0.011 0.000 0.243 2048 N C -1.625 173.850 175.510 -0.058 0.000 1.088 2048 N CA -2.010 50.942 53.050 -0.163 0.000 0.940 2048 N CB 0.919 38.887 38.487 -0.865 0.000 1.180 2048 N HN 0.234 nan 8.380 nan 0.000 0.505 2049 P HA 0.036 nan 4.420 nan 0.000 0.245 2049 P C 0.549 177.790 177.300 -0.098 0.000 1.212 2049 P CA 0.263 63.281 63.100 -0.136 0.000 0.774 2049 P CB 0.381 31.882 31.700 -0.331 0.000 0.999 2050 A N 1.683 124.481 122.820 -0.036 0.000 1.832 2050 A HA -0.105 4.221 4.320 0.011 0.000 0.214 2050 A C 1.590 179.162 177.584 -0.021 0.000 1.200 2050 A CA 1.524 53.554 52.037 -0.011 0.000 0.610 2050 A CB -1.019 17.998 19.000 0.030 0.000 0.842 2050 A HN 0.087 nan 8.150 nan 0.000 0.444 2051 D N -0.354 120.024 120.400 -0.037 0.000 2.395 2051 D HA 0.220 4.867 4.640 0.011 0.000 0.226 2051 D C 0.375 176.667 176.300 -0.015 0.000 1.146 2051 D CA -0.205 53.782 54.000 -0.020 0.000 0.830 2051 D CB -0.113 40.674 40.800 -0.021 0.000 0.958 2051 D HN 0.409 nan 8.370 nan 0.000 0.501 2052 I N 0.629 121.189 120.570 -0.017 0.000 3.094 2052 I HA -0.142 4.034 4.170 0.011 0.000 0.291 2052 I C 0.732 176.888 176.117 0.065 0.000 1.250 2052 I CA 0.892 62.203 61.300 0.017 0.000 1.401 2052 I CB 0.719 38.725 38.000 0.010 0.000 1.343 2052 I HN -0.038 nan 8.210 nan 0.000 0.599 2053 S N 3.091 118.850 115.700 0.099 0.000 2.851 2053 S HA 0.735 5.212 4.470 0.011 0.000 0.313 2053 S C -1.002 173.675 174.600 0.129 0.000 1.163 2053 S CA -0.206 58.049 58.200 0.091 0.000 0.850 2053 S CB 1.750 64.977 63.200 0.045 0.000 1.245 2053 S HN 0.775 nan 8.310 nan 0.000 0.558 2054 S N -0.120 115.608 115.700 0.046 0.000 2.565 2054 S HA 0.746 5.223 4.470 0.011 0.000 0.269 2054 S C -2.159 172.427 174.600 -0.024 0.000 1.153 2054 S CA -0.449 57.740 58.200 -0.018 0.000 0.835 2054 S CB 1.400 64.495 63.200 -0.176 0.000 1.122 2054 S HN 0.800 nan 8.310 nan 0.000 0.462 2055 V N 2.452 122.362 119.914 -0.008 0.000 2.711 2055 V HA 0.558 4.685 4.120 0.011 0.000 0.304 2055 V C -0.740 175.391 176.094 0.061 0.000 1.097 2055 V CA -0.320 61.989 62.300 0.014 0.000 0.906 2055 V CB 2.305 34.135 31.823 0.012 0.000 1.015 2055 V HN 1.056 nan 8.190 nan 0.000 0.427 2056 T N 5.609 120.171 114.554 0.014 0.000 2.733 2056 T HA 0.541 4.898 4.350 0.011 0.000 0.294 2056 T C 0.347 175.075 174.700 0.046 0.000 0.956 2056 T CA 0.191 62.306 62.100 0.025 0.000 0.987 2056 T CB 1.166 70.015 68.868 -0.031 0.000 0.920 2056 T HN 1.016 nan 8.240 nan 0.000 0.470 2057 A N 4.238 127.126 122.820 0.113 0.000 2.548 2057 A HA 0.299 4.625 4.320 0.011 0.000 0.247 2057 A C 0.928 178.526 177.584 0.022 0.000 1.067 2057 A CA -0.650 51.423 52.037 0.060 0.000 0.757 2057 A CB -0.192 18.874 19.000 0.111 0.000 0.996 2057 A HN 0.940 nan 8.150 nan 0.000 0.504 2058 D N 2.944 123.342 120.400 -0.003 0.000 1.984 2058 D HA 0.171 4.817 4.640 0.011 0.000 0.251 2058 D C 1.354 177.651 176.300 -0.005 0.000 1.191 2058 D CA 0.655 54.650 54.000 -0.008 0.000 0.951 2058 D CB -0.180 40.610 40.800 -0.016 0.000 1.290 2058 D HN 0.448 nan 8.370 nan 0.000 0.517 2059 A N -0.963 121.852 122.820 -0.009 0.000 1.898 2059 A HA -0.090 4.237 4.320 0.011 0.000 0.214 2059 A C 1.270 178.850 177.584 -0.007 0.000 1.183 2059 A CA 0.979 53.012 52.037 -0.007 0.000 0.622 2059 A CB -0.658 18.336 19.000 -0.009 0.000 0.824 2059 A HN 0.635 nan 8.150 nan 0.000 0.444 2060 N N -0.042 118.651 118.700 -0.012 0.000 2.714 2060 N HA 0.293 5.039 4.740 0.011 0.000 0.298 2060 N C 0.580 176.078 175.510 -0.020 0.000 1.298 2060 N CA 0.456 53.497 53.050 -0.014 0.000 1.007 2060 N CB 0.377 38.855 38.487 -0.016 0.000 1.318 2060 N HN 0.513 nan 8.380 nan 0.000 0.516 2061 G N 0.651 109.441 108.800 -0.016 0.000 2.305 2061 G HA2 -0.276 3.691 3.960 0.011 0.000 0.287 2061 G HA3 -0.276 3.691 3.960 0.011 0.000 0.287 2061 G C -0.223 174.639 174.900 -0.064 0.000 1.036 2061 G CA 0.566 45.649 45.100 -0.028 0.000 0.887 2061 G HN 0.473 nan 8.290 nan 0.000 0.505 2062 S N -1.107 114.560 115.700 -0.055 0.000 2.704 2062 S HA 1.066 5.542 4.470 0.011 0.000 0.296 2062 S C 0.139 174.703 174.600 -0.061 0.000 1.138 2062 S CA 0.196 58.353 58.200 -0.072 0.000 0.875 2062 S CB 2.429 65.596 63.200 -0.055 0.000 1.151 2062 S HN 2.156 nan 8.310 nan 0.000 0.500 2063 A N 0.610 123.392 122.820 -0.064 0.000 2.499 2063 A HA 0.644 4.971 4.320 0.011 0.000 0.302 2063 A C -0.885 176.667 177.584 -0.052 0.000 0.926 2063 A CA -0.282 51.727 52.037 -0.048 0.000 0.584 2063 A CB -0.288 18.692 19.000 -0.034 0.000 1.410 2063 A HN 1.879 nan 8.150 nan 0.000 0.464 2064 S N -0.668 115.009 115.700 -0.038 0.000 2.625 2064 S HA 0.977 5.453 4.470 0.011 0.000 0.271 2064 S C -0.503 174.082 174.600 -0.025 0.000 1.161 2064 S CA 0.241 58.419 58.200 -0.035 0.000 0.820 2064 S CB 1.607 64.786 63.200 -0.034 0.000 1.137 2064 S HN 2.498 nan 8.310 nan 0.000 0.470 2065 T N 0.003 114.545 114.554 -0.020 0.000 2.677 2065 T HA 0.614 4.971 4.350 0.011 0.000 0.305 2065 T C -1.560 173.134 174.700 -0.010 0.000 1.569 2065 T CA 0.002 62.094 62.100 -0.013 0.000 0.984 2065 T CB 1.257 70.120 68.868 -0.008 0.000 1.629 2065 T HN 1.464 nan 8.240 nan 0.000 0.494 2066 S N 1.793 117.491 115.700 -0.005 0.000 2.480 2066 S HA 0.709 5.186 4.470 0.011 0.000 0.286 2066 S C -0.941 173.661 174.600 0.003 0.000 1.180 2066 S CA -0.602 57.597 58.200 -0.002 0.000 1.075 2066 S CB 0.631 63.831 63.200 -0.001 0.000 0.996 2066 S HN 0.620 nan 8.310 nan 0.000 0.487 2067 L N 4.165 125.390 121.223 0.002 0.000 2.362 2067 L HA 0.656 5.003 4.340 0.011 0.000 0.271 2067 L C -0.348 176.528 176.870 0.010 0.000 1.002 2067 L CA 0.046 54.890 54.840 0.007 0.000 0.818 2067 L CB 2.014 44.076 42.059 0.006 0.000 1.298 2067 L HN 0.778 nan 8.230 nan 0.000 0.420 2068 T N 4.385 118.949 114.554 0.017 0.000 2.842 2068 T HA 0.529 4.885 4.350 0.011 0.000 0.308 2068 T C -0.289 174.440 174.700 0.048 0.000 1.041 2068 T CA -0.356 61.761 62.100 0.030 0.000 0.964 2068 T CB 0.474 69.359 68.868 0.029 0.000 0.972 2068 T HN 0.504 nan 8.240 nan 0.000 0.460 2069 V N 3.026 122.989 119.914 0.081 0.000 3.083 2069 V HA 0.716 4.842 4.120 0.011 0.000 0.306 2069 V C 0.066 176.312 176.094 0.252 0.000 1.077 2069 V CA -0.943 61.458 62.300 0.169 0.000 1.073 2069 V CB 0.848 32.799 31.823 0.213 0.000 1.081 2069 V HN 0.664 nan 8.190 nan 0.000 0.474 2070 R N 1.112 121.801 120.500 0.315 0.000 2.673 2070 R HA 0.472 4.818 4.340 0.011 0.000 0.281 2070 R C 0.545 176.855 176.300 0.017 0.000 0.991 2070 R CA -0.859 55.380 56.100 0.232 0.000 0.896 2070 R CB 2.431 32.821 30.300 0.150 0.000 1.201 2070 R HN 0.771 nan 8.270 nan 0.000 0.457 2071 R N 0.845 121.190 120.500 -0.257 0.000 2.082 2071 R HA -0.006 4.341 4.340 0.011 0.000 0.234 2071 R C 0.182 176.229 176.300 -0.422 0.000 1.136 2071 R CA 1.676 57.249 56.100 -0.878 0.000 0.935 2071 R CB 0.098 30.136 30.300 -0.436 0.000 0.842 2071 R HN 0.502 nan 8.270 nan 0.000 0.430 2072 S N -1.300 114.326 115.700 -0.123 0.000 2.648 2072 S HA 0.608 5.085 4.470 0.011 0.000 0.305 2072 S C -1.186 173.504 174.600 0.149 0.000 1.094 2072 S CA -0.650 57.506 58.200 -0.073 0.000 0.983 2072 S CB 1.824 64.954 63.200 -0.116 0.000 1.101 2072 S HN 0.300 nan 8.310 nan 0.000 0.514 2073 F N -0.928 119.019 119.950 -0.005 0.000 2.690 2073 F HA 0.438 4.972 4.527 0.011 0.000 0.311 2073 F C -0.890 174.944 175.800 0.058 0.000 1.111 2073 F CA -1.331 56.693 58.000 0.040 0.000 1.003 2073 F CB 0.368 39.410 39.000 0.070 0.000 1.283 2073 F HN 0.590 nan 8.300 nan 0.000 0.442 2074 E N 1.646 121.973 120.200 0.211 0.000 2.480 2074 E HA 0.487 4.844 4.350 0.011 0.000 0.258 2074 E C 0.160 176.927 176.600 0.279 0.000 0.984 2074 E CA -0.031 56.438 56.400 0.115 0.000 0.930 2074 E CB 0.762 30.512 29.700 0.084 0.000 0.936 2074 E HN 0.994 nan 8.360 nan 0.000 0.466 2075 G N 2.533 111.406 108.800 0.122 0.000 2.491 2075 G HA2 0.583 4.550 3.960 0.011 0.000 0.327 2075 G HA3 0.583 4.550 3.960 0.011 0.000 0.327 2075 G C -1.300 173.584 174.900 -0.026 0.000 1.189 2075 G CA -0.904 44.386 45.100 0.316 0.000 0.956 2075 G HN 0.479 nan 8.290 nan 0.000 0.491 2076 F N -0.725 119.413 119.950 0.313 0.000 2.569 2076 F HA 0.446 4.979 4.527 0.010 0.000 0.312 2076 F C 0.299 176.246 175.800 0.245 0.000 1.109 2076 F CA -0.719 57.432 58.000 0.251 0.000 0.919 2076 F CB 2.094 41.207 39.000 0.187 0.000 1.211 2076 F HN 0.156 nan 8.300 nan 0.000 0.446 2077 L N 1.214 122.644 121.223 0.345 0.000 2.466 2077 L HA 0.104 4.450 4.340 0.011 0.000 0.257 2077 L C 0.189 177.304 176.870 0.410 0.000 1.189 2077 L CA -0.447 54.528 54.840 0.224 0.000 0.813 2077 L CB 0.594 42.717 42.059 0.107 0.000 1.118 2077 L HN 0.693 nan 8.230 nan 0.000 0.471 2078 W N 0.665 122.019 121.300 0.091 0.000 3.391 2078 W HA -0.007 4.659 4.660 0.011 0.000 0.275 2078 W C 1.119 177.664 176.519 0.043 0.000 1.318 2078 W CA -0.355 57.023 57.345 0.056 0.000 1.665 2078 W CB -0.939 28.562 29.460 0.069 0.000 1.078 2078 W HN 0.586 nan 8.180 nan 0.000 0.732 2079 D N -2.508 118.046 120.400 0.256 0.000 2.469 2079 D HA 0.207 4.854 4.640 0.011 0.000 0.213 2079 D C 1.773 178.162 176.300 0.149 0.000 1.135 2079 D CA 0.478 54.577 54.000 0.165 0.000 0.834 2079 D CB 0.085 40.963 40.800 0.129 0.000 1.009 2079 D HN 0.140 nan 8.370 nan 0.000 0.507 2080 G N 0.078 108.996 108.800 0.196 0.000 2.213 2080 G HA2 -0.243 3.724 3.960 0.011 0.000 0.226 2080 G HA3 -0.243 3.724 3.960 0.011 0.000 0.226 2080 G C 0.407 175.482 174.900 0.292 0.000 0.992 2080 G CA 0.092 45.320 45.100 0.213 0.000 0.632 2080 G HN 0.377 nan 8.290 nan 0.000 0.511 2081 T N 1.736 116.433 114.554 0.238 0.000 2.829 2081 T HA 0.272 4.629 4.350 0.011 0.000 0.293 2081 T C 0.849 175.657 174.700 0.181 0.000 0.970 2081 T CA 0.218 62.435 62.100 0.195 0.000 1.168 2081 T CB 0.718 69.689 68.868 0.172 0.000 0.911 2081 T HN 0.479 nan 8.240 nan 0.000 0.535 2082 R N 4.151 124.680 120.500 0.047 0.000 2.488 2082 R HA -0.003 4.344 4.340 0.011 0.000 0.306 2082 R C 1.373 177.597 176.300 -0.127 0.000 1.271 2082 R CA -0.255 55.685 56.100 -0.267 0.000 1.022 2082 R CB -0.223 29.927 30.300 -0.250 0.000 1.054 2082 R HN 0.851 nan 8.270 nan 0.000 0.500 2083 W N 5.368 126.510 121.300 -0.262 0.000 2.355 2083 W HA -0.108 4.557 4.660 0.009 0.000 0.309 2083 W C 0.369 176.782 176.519 -0.177 0.000 1.206 2083 W CA 2.076 59.324 57.345 -0.162 0.000 1.284 2083 W CB 0.190 29.583 29.460 -0.111 0.000 1.145 2083 W HN 0.773 nan 8.180 nan 0.000 0.502 2084 G N -0.391 108.266 108.800 -0.238 0.000 2.434 2084 G HA2 -0.181 3.785 3.960 0.011 0.000 0.671 2084 G HA3 -0.181 3.785 3.960 0.011 0.000 0.671 2084 G C -0.596 174.184 174.900 -0.200 0.000 1.280 2084 G CA -0.411 44.505 45.100 -0.307 0.000 0.975 2084 G HN 0.073 nan 8.290 nan 0.000 0.510 2085 T N -0.529 113.909 114.554 -0.193 0.000 2.939 2085 T HA 0.387 4.743 4.350 0.011 0.000 0.312 2085 T C 0.319 174.914 174.700 -0.175 0.000 1.064 2085 T CA 0.916 62.916 62.100 -0.167 0.000 1.136 2085 T CB 0.511 69.293 68.868 -0.143 0.000 1.035 2085 T HN 1.233 nan 8.240 nan 0.000 0.538 2086 V N 4.329 124.050 119.914 -0.323 0.000 2.735 2086 V HA 0.364 4.490 4.120 0.011 0.000 0.310 2086 V C 0.038 175.916 176.094 -0.359 0.000 1.061 2086 V CA -0.699 61.388 62.300 -0.354 0.000 0.913 2086 V CB 2.113 33.535 31.823 -0.669 0.000 1.005 2086 V HN 1.155 nan 8.190 nan 0.000 0.428 2087 D N 1.911 122.197 120.400 -0.189 0.000 6.755 2087 D HA -0.231 4.416 4.640 0.011 0.000 0.329 2087 D C 0.344 176.558 176.300 -0.145 0.000 2.685 2087 D CA 1.472 55.391 54.000 -0.135 0.000 1.424 2087 D CB -0.228 40.495 40.800 -0.129 0.000 1.200 2087 D HN 0.789 nan 8.370 nan 0.000 1.308 2088 C N -0.539 118.693 119.300 -0.113 0.000 4.210 2088 C HA 0.319 4.785 4.460 0.011 0.000 0.334 2088 C C 0.311 175.256 174.990 -0.076 0.000 2.231 2088 C CA 0.797 59.752 59.018 -0.105 0.000 1.540 2088 C CB -1.038 26.658 27.740 -0.072 0.000 2.780 2088 C HN 1.013 nan 8.230 nan 0.000 0.536 2089 T N -3.059 111.465 114.554 -0.050 0.000 5.256 2089 T HA -0.124 4.233 4.350 0.011 0.000 0.266 2089 T C 0.376 175.094 174.700 0.030 0.000 2.220 2089 T CA 1.044 63.151 62.100 0.012 0.000 3.782 2089 T CB -2.096 66.796 68.868 0.039 0.000 0.144 2089 T HN 0.508 nan 8.240 nan 0.000 0.375 2090 T N -0.757 113.806 114.554 0.015 0.000 3.111 2090 T HA 0.706 5.062 4.350 0.011 0.000 0.236 2090 T C 1.260 175.981 174.700 0.035 0.000 0.984 2090 T CA 0.623 62.737 62.100 0.023 0.000 1.195 2090 T CB -0.094 68.780 68.868 0.010 0.000 0.929 2090 T HN 1.272 nan 8.240 nan 0.000 0.431 2091 A N 1.328 124.166 122.820 0.030 0.000 2.351 2091 A HA 0.763 5.089 4.320 0.011 0.000 0.257 2091 A C 0.552 178.172 177.584 0.060 0.000 1.087 2091 A CA -0.244 51.817 52.037 0.040 0.000 0.798 2091 A CB -0.014 19.005 19.000 0.032 0.000 1.033 2091 A HN 0.940 nan 8.150 nan 0.000 0.488 2092 A N 1.850 124.703 122.820 0.054 0.000 2.923 2092 A HA 0.470 4.797 4.320 0.011 0.000 0.306 2092 A C 0.452 178.044 177.584 0.014 0.000 1.542 2092 A CA -0.431 51.641 52.037 0.058 0.000 1.225 2092 A CB -1.360 17.661 19.000 0.036 0.000 1.147 2092 A HN 0.854 nan 8.150 nan 0.000 0.542 2093 C N 2.217 121.586 119.300 0.116 0.000 2.775 2093 C HA 0.449 4.916 4.460 0.011 0.000 0.391 2093 C C 0.834 175.903 174.990 0.132 0.000 1.295 2093 C CA 0.029 59.137 59.018 0.151 0.000 2.119 2093 C CB -0.858 27.094 27.740 0.354 0.000 2.705 2093 C HN 0.945 nan 8.230 nan 0.000 0.710 2094 H N -3.053 116.133 119.070 0.194 0.000 2.981 2094 H HA 0.585 5.147 4.556 0.010 0.000 0.327 2094 H C -1.753 173.609 175.328 0.056 0.000 1.342 2094 H CA -1.058 55.053 56.048 0.105 0.000 1.123 2094 H CB 0.754 30.554 29.762 0.064 0.000 1.851 2094 H HN 0.335 nan 8.280 nan 0.000 0.531 2095 V N 1.943 121.958 119.914 0.169 0.000 2.432 2095 V HA 0.228 4.354 4.120 0.011 0.000 0.271 2095 V C 0.490 176.559 176.094 -0.041 0.000 1.046 2095 V CA -0.388 61.946 62.300 0.057 0.000 0.945 2095 V CB 0.357 32.191 31.823 0.018 0.000 0.992 2095 V HN 0.810 nan 8.190 nan 0.000 0.471 2096 T N 3.972 118.513 114.554 -0.022 0.000 2.907 2096 T HA 0.751 5.107 4.350 0.011 0.000 0.284 2096 T C -0.557 174.139 174.700 -0.007 0.000 1.004 2096 T CA -0.608 61.454 62.100 -0.064 0.000 1.063 2096 T CB 1.929 70.776 68.868 -0.035 0.000 0.992 2096 T HN 0.355 nan 8.240 nan 0.000 0.483 2097 L N 2.928 124.156 121.223 0.009 0.000 2.485 2097 L HA 0.454 4.801 4.340 0.011 0.000 0.260 2097 L C -0.631 176.329 176.870 0.151 0.000 0.998 2097 L CA -0.443 54.435 54.840 0.063 0.000 0.883 2097 L CB 0.621 42.675 42.059 -0.009 0.000 1.196 2097 L HN 0.610 nan 8.230 nan 0.000 0.443 2098 R N 1.163 121.768 120.500 0.175 0.000 2.744 2098 R HA 0.630 4.976 4.340 0.011 0.000 0.279 2098 R C -1.211 175.162 176.300 0.121 0.000 0.977 2098 R CA -0.926 55.279 56.100 0.174 0.000 0.906 2098 R CB 1.825 32.140 30.300 0.025 0.000 1.197 2098 R HN 0.447 nan 8.270 nan 0.000 0.463 2099 D N 0.589 120.974 120.400 -0.025 0.000 2.437 2099 D HA 0.256 4.903 4.640 0.011 0.000 0.259 2099 D C 0.845 177.103 176.300 -0.069 0.000 1.118 2099 D CA -0.684 53.156 54.000 -0.268 0.000 1.017 2099 D CB 0.647 41.103 40.800 -0.574 0.000 1.120 2099 D HN 0.443 nan 8.370 nan 0.000 0.541 2100 A N -0.420 122.349 122.820 -0.085 0.000 2.234 2100 A HA -0.049 4.278 4.320 0.011 0.000 0.216 2100 A C 1.591 179.183 177.584 0.013 0.000 1.167 2100 A CA 0.934 52.977 52.037 0.010 0.000 0.698 2100 A CB -0.824 18.163 19.000 -0.023 0.000 0.779 2100 A HN 0.459 nan 8.150 nan 0.000 0.475 2101 L N -2.416 118.806 121.223 -0.002 0.000 2.857 2101 L HA 0.327 4.673 4.340 0.011 0.000 0.249 2101 L C 1.242 178.154 176.870 0.069 0.000 1.172 2101 L CA 0.764 55.622 54.840 0.031 0.000 0.980 2101 L CB 0.180 42.250 42.059 0.018 0.000 1.299 2101 L HN 0.199 nan 8.230 nan 0.000 0.535 2102 S N -0.930 114.817 115.700 0.079 0.000 2.361 2102 S HA -0.192 4.284 4.470 0.011 0.000 0.247 2102 S C 0.809 175.502 174.600 0.155 0.000 1.218 2102 S CA 1.140 59.424 58.200 0.141 0.000 1.502 2102 S CB -1.087 62.237 63.200 0.207 0.000 1.893 2102 S HN 0.686 nan 8.310 nan 0.000 0.610 2103 N N 1.611 120.382 118.700 0.117 0.000 2.307 2103 N HA 0.507 5.254 4.740 0.011 0.000 0.230 2103 N C 0.611 176.234 175.510 0.189 0.000 1.297 2103 N CA 1.231 54.361 53.050 0.133 0.000 0.884 2103 N CB 0.074 38.622 38.487 0.102 0.000 1.115 2103 N HN 0.943 nan 8.380 nan 0.000 0.436 2104 G N -1.308 107.605 108.800 0.189 0.000 2.359 2104 G HA2 0.198 4.164 3.960 0.011 0.000 0.314 2104 G HA3 0.198 4.164 3.960 0.011 0.000 0.314 2104 G C -3.107 171.840 174.900 0.079 0.000 1.364 2104 G CA -0.962 44.246 45.100 0.182 0.000 0.978 2104 G HN 0.553 nan 8.290 nan 0.000 0.615 2105 P HA 0.415 nan 4.420 nan 0.000 0.284 2105 P C -0.550 176.739 177.300 -0.018 0.000 1.292 2105 P CA -0.609 62.481 63.100 -0.016 0.000 0.800 2105 P CB 0.867 32.530 31.700 -0.062 0.000 1.188 2106 E N 0.189 120.367 120.200 -0.037 0.000 2.316 2106 E HA 0.207 4.564 4.350 0.011 0.000 0.275 2106 E C 0.178 176.698 176.600 -0.134 0.000 1.029 2106 E CA -0.509 55.854 56.400 -0.062 0.000 0.871 2106 E CB 0.290 29.956 29.700 -0.057 0.000 1.022 2106 E HN 0.580 nan 8.360 nan 0.000 0.418 2107 G N 2.983 111.640 108.800 -0.239 0.000 2.265 2107 G HA2 0.163 4.130 3.960 0.011 0.000 0.240 2107 G HA3 0.163 4.130 3.960 0.011 0.000 0.240 2107 G C -0.193 174.479 174.900 -0.381 0.000 1.270 2107 G CA -0.442 44.365 45.100 -0.488 0.000 0.901 2107 G HN 0.391 nan 8.290 nan 0.000 0.507 2108 V N 2.425 122.200 119.914 -0.231 0.000 2.481 2108 V HA 0.542 4.668 4.120 0.011 0.000 0.286 2108 V C 0.940 177.046 176.094 0.021 0.000 1.042 2108 V CA -0.650 61.598 62.300 -0.087 0.000 0.928 2108 V CB 1.350 33.139 31.823 -0.057 0.000 0.986 2108 V HN 1.068 nan 8.190 nan 0.000 0.462 2109 A N 6.617 129.476 122.820 0.067 0.000 2.524 2109 A HA 0.534 4.861 4.320 0.011 0.000 0.250 2109 A C -0.121 177.509 177.584 0.078 0.000 1.078 2109 A CA 0.147 52.257 52.037 0.121 0.000 0.761 2109 A CB -0.228 18.818 19.000 0.076 0.000 1.012 2109 A HN 0.954 nan 8.150 nan 0.000 0.500 2110 I N -0.342 120.290 120.570 0.103 0.000 3.206 2110 I HA 0.927 5.104 4.170 0.011 0.000 0.313 2110 I C -0.467 175.675 176.117 0.042 0.000 1.103 2110 I CA -0.705 60.612 61.300 0.029 0.000 0.985 2110 I CB 2.425 40.429 38.000 0.006 0.000 1.240 2110 I HN 0.479 nan 8.210 nan 0.000 0.464 2111 S N 1.326 116.976 115.700 -0.083 0.000 2.578 2111 S HA 0.565 5.042 4.470 0.011 0.000 0.285 2111 S C -1.188 173.345 174.600 -0.112 0.000 1.126 2111 S CA -0.523 57.707 58.200 0.049 0.000 0.878 2111 S CB 1.207 64.452 63.200 0.076 0.000 1.091 2111 S HN 0.539 nan 8.310 nan 0.000 0.450 2112 F N 0.000 119.980 119.950 0.050 0.000 2.286 2112 F HA 0.000 4.532 4.527 0.009 0.000 0.279 2112 F CA 0.000 58.028 58.000 0.046 0.000 1.383 2112 F CB 0.000 39.034 39.000 0.056 0.000 1.145 2112 F HN 0.000 nan 8.300 nan 0.000 0.574