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 1y60_1_C DATA FIRST_RESID 2002 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQRKS ATHPFAAN 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 0.000 177.582 177.584 -0.003 0.000 1.274 2002 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2002 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2003 K N 0.120 120.519 120.400 -0.001 0.000 3.374 2003 K HA -0.156 4.165 4.320 0.001 0.000 0.436 2003 K C -0.691 175.909 176.600 0.001 0.000 0.381 2003 K CA 1.690 57.976 56.287 -0.001 0.000 1.923 2003 K CB -1.488 31.010 32.500 -0.003 0.000 0.654 2003 K HN 0.927 nan 8.250 nan 0.000 0.432 2004 I N 2.782 123.352 120.570 0.001 0.000 2.697 2004 I HA 0.153 4.323 4.170 0.001 0.000 0.279 2004 I C 0.757 176.879 176.117 0.008 0.000 1.171 2004 I CA 0.083 61.386 61.300 0.005 0.000 1.135 2004 I CB 1.351 39.352 38.000 0.002 0.000 1.445 2004 I HN 0.372 nan 8.210 nan 0.000 0.541 2005 T N 0.335 114.895 114.554 0.010 0.000 3.086 2005 T HA 0.251 4.601 4.350 0.001 0.000 0.250 2005 T C 0.412 175.123 174.700 0.017 0.000 1.074 2005 T CA -0.062 62.045 62.100 0.012 0.000 0.988 2005 T CB 0.001 68.874 68.868 0.009 0.000 0.988 2005 T HN 0.570 nan 8.240 nan 0.000 0.530 2006 K N -0.483 119.929 120.400 0.020 0.000 2.533 2006 K HA 0.621 4.941 4.320 0.001 0.000 0.284 2006 K C -1.512 175.106 176.600 0.029 0.000 1.025 2006 K CA -1.104 55.197 56.287 0.023 0.000 0.900 2006 K CB 1.204 33.714 32.500 0.018 0.000 1.519 2006 K HN -0.135 nan 8.250 nan 0.000 0.432 2007 V N 2.346 122.278 119.914 0.031 0.000 2.521 2007 V HA 0.084 4.205 4.120 0.001 0.000 0.286 2007 V C -0.296 175.818 176.094 0.033 0.000 1.034 2007 V CA 0.174 62.497 62.300 0.038 0.000 1.045 2007 V CB 0.639 32.484 31.823 0.037 0.000 0.974 2007 V HN 0.536 nan 8.190 nan 0.000 0.480 2008 Q N 3.452 123.275 119.800 0.038 0.000 2.394 2008 Q HA 0.622 4.962 4.340 0.001 0.000 0.273 2008 Q C -1.206 174.818 176.000 0.040 0.000 1.089 2008 Q CA -0.656 55.167 55.803 0.032 0.000 0.812 2008 Q CB 2.796 31.549 28.738 0.026 0.000 1.353 2008 Q HN 0.497 nan 8.270 nan 0.000 0.438 2009 V N 0.563 120.498 119.914 0.035 0.000 2.495 2009 V HA 0.832 4.953 4.120 0.001 0.000 0.298 2009 V C 0.167 176.281 176.094 0.033 0.000 1.031 2009 V CA -0.582 61.742 62.300 0.041 0.000 0.871 2009 V CB 1.812 33.658 31.823 0.039 0.000 0.988 2009 V HN 0.848 nan 8.190 nan 0.000 0.432 2010 G N 3.061 111.883 108.800 0.037 0.000 2.569 2010 G HA2 0.833 4.794 3.960 0.001 0.000 0.300 2010 G HA3 0.833 4.794 3.960 0.001 0.000 0.300 2010 G C -1.282 173.638 174.900 0.033 0.000 1.269 2010 G CA -0.470 44.647 45.100 0.027 0.000 0.959 2010 G HN 0.814 nan 8.290 nan 0.000 0.478 2011 E N -1.172 119.049 120.200 0.035 0.000 2.390 2011 E HA 0.767 5.118 4.350 0.001 0.000 0.280 2011 E C -1.000 175.639 176.600 0.065 0.000 0.992 2011 E CA -0.591 55.846 56.400 0.062 0.000 0.790 2011 E CB 1.462 31.205 29.700 0.071 0.000 1.248 2011 E HN 1.565 nan 8.360 nan 0.000 0.447 2012 A N 2.089 124.976 122.820 0.110 0.000 2.582 2012 A HA 0.633 4.954 4.320 0.001 0.000 0.297 2012 A C -1.979 175.593 177.584 -0.019 0.000 1.059 2012 A CA -0.658 51.394 52.037 0.024 0.000 0.705 2012 A CB 1.069 20.065 19.000 -0.007 0.000 1.279 2012 A HN 0.863 nan 8.150 nan 0.000 0.404 2013 L N 2.489 123.570 121.223 -0.237 0.000 2.356 2013 L HA 0.872 5.212 4.340 0.001 0.000 0.277 2013 L C -1.589 175.141 176.870 -0.233 0.000 0.996 2013 L CA -0.677 53.924 54.840 -0.397 0.000 0.822 2013 L CB 1.646 43.240 42.059 -0.776 0.000 1.256 2013 L HN 0.578 nan 8.230 nan 0.000 0.413 2014 V N 4.521 124.326 119.914 -0.181 0.000 2.841 2014 V HA 0.967 5.088 4.120 0.001 0.000 0.310 2014 V C 0.354 176.191 176.094 -0.429 0.000 1.090 2014 V CA 0.230 62.401 62.300 -0.215 0.000 0.930 2014 V CB 1.337 33.103 31.823 -0.095 0.000 1.014 2014 V HN 1.132 nan 8.190 nan 0.000 0.425 2015 G N 4.078 112.468 108.800 -0.683 0.000 2.526 2015 G HA2 0.262 4.223 3.960 0.001 0.000 0.250 2015 G HA3 0.262 4.223 3.960 0.001 0.000 0.250 2015 G C -1.291 173.242 174.900 -0.610 0.000 1.289 2015 G CA 0.183 44.464 45.100 -1.366 0.000 0.947 2015 G HN 1.392 nan 8.290 nan 0.000 0.517 2016 D N -2.313 117.837 120.400 -0.417 0.000 2.779 2016 D HA 0.756 5.397 4.640 0.001 0.000 0.331 2016 D C 0.845 177.157 176.300 0.020 0.000 1.331 2016 D CA 0.931 54.857 54.000 -0.123 0.000 0.866 2016 D CB 0.602 41.348 40.800 -0.091 0.000 1.409 2016 D HN 2.317 nan 8.370 nan 0.000 0.486 2017 G N -0.240 108.564 108.800 0.006 0.000 2.601 2017 G HA2 -0.300 3.661 3.960 0.001 0.000 0.252 2017 G HA3 -0.300 3.661 3.960 0.001 0.000 0.252 2017 G C 0.283 175.177 174.900 -0.009 0.000 1.294 2017 G CA 0.280 45.384 45.100 0.005 0.000 0.912 2017 G HN 0.634 nan 8.290 nan 0.000 0.574 2018 N N 0.753 119.422 118.700 -0.052 0.000 2.494 2018 N HA 0.034 4.775 4.740 0.001 0.000 0.182 2018 N C 1.718 177.241 175.510 0.021 0.000 1.076 2018 N CA 1.388 54.370 53.050 -0.113 0.000 0.908 2018 N CB 0.082 38.451 38.487 -0.197 0.000 0.967 2018 N HN 0.605 nan 8.380 nan 0.000 0.449 2019 E N 0.112 120.372 120.200 0.100 0.000 2.479 2019 E HA 0.064 4.415 4.350 0.001 0.000 0.193 2019 E C 0.181 176.973 176.600 0.321 0.000 1.049 2019 E CA -0.214 56.289 56.400 0.172 0.000 0.870 2019 E CB 0.351 30.137 29.700 0.143 0.000 0.944 2019 E HN -0.046 nan 8.360 nan 0.000 0.492 2020 V N 1.210 121.276 119.914 0.252 0.000 2.752 2020 V HA 0.098 4.218 4.120 0.001 0.000 0.306 2020 V C 0.006 176.277 176.094 0.295 0.000 1.099 2020 V CA 0.259 62.660 62.300 0.169 0.000 1.240 2020 V CB 0.304 32.185 31.823 0.096 0.000 0.887 2020 V HN 0.249 nan 8.190 nan 0.000 0.499 2021 A N 5.997 128.939 122.820 0.202 0.000 2.324 2021 A HA 0.673 4.994 4.320 0.001 0.000 0.330 2021 A C -0.532 177.182 177.584 0.217 0.000 1.165 2021 A CA -0.478 51.716 52.037 0.262 0.000 0.813 2021 A CB 0.652 19.782 19.000 0.217 0.000 1.197 2021 A HN 1.136 nan 8.150 nan 0.000 0.484 2022 H N 2.256 121.435 119.070 0.182 0.000 3.013 2022 H HA 0.453 5.010 4.556 0.001 0.000 0.326 2022 H C -1.388 173.981 175.328 0.069 0.000 0.973 2022 H CA -0.793 55.291 56.048 0.060 0.000 1.369 2022 H CB 0.734 30.463 29.762 -0.056 0.000 1.598 2022 H HN 0.480 nan 8.280 nan 0.000 0.518 2023 I N 4.148 124.873 120.570 0.258 0.000 2.377 2023 I HA 0.168 4.339 4.170 0.001 0.000 0.293 2023 I C -0.439 175.706 176.117 0.046 0.000 0.987 2023 I CA -0.473 60.881 61.300 0.090 0.000 1.185 2023 I CB 1.509 39.538 38.000 0.048 0.000 1.341 2023 I HN 0.695 nan 8.210 nan 0.000 0.455 2024 D N 6.493 126.881 120.400 -0.019 0.000 2.408 2024 D HA 0.630 5.270 4.640 0.001 0.000 0.243 2024 D C -0.653 175.668 176.300 0.036 0.000 1.075 2024 D CA -0.120 53.882 54.000 0.003 0.000 0.832 2024 D CB 2.157 42.964 40.800 0.012 0.000 1.162 2024 D HN 0.357 nan 8.370 nan 0.000 0.515 2025 L N 2.489 123.747 121.223 0.058 0.000 2.393 2025 L HA 0.677 5.018 4.340 0.001 0.000 0.260 2025 L C -1.653 175.278 176.870 0.101 0.000 1.002 2025 L CA -0.651 54.236 54.840 0.079 0.000 0.818 2025 L CB 1.741 43.824 42.059 0.040 0.000 1.369 2025 L HN 0.355 nan 8.230 nan 0.000 0.412 2026 I N 4.513 125.163 120.570 0.134 0.000 2.582 2026 I HA 0.518 4.689 4.170 0.001 0.000 0.292 2026 I C -1.104 175.088 176.117 0.124 0.000 1.066 2026 I CA -0.535 60.838 61.300 0.122 0.000 1.053 2026 I CB 2.352 40.435 38.000 0.138 0.000 1.241 2026 I HN 0.532 nan 8.210 nan 0.000 0.421 2027 I N 3.854 124.481 120.570 0.096 0.000 2.686 2027 I HA 0.863 5.033 4.170 0.001 0.000 0.295 2027 I C -0.855 175.313 176.117 0.084 0.000 1.114 2027 I CA -0.099 61.257 61.300 0.093 0.000 1.038 2027 I CB 2.219 40.255 38.000 0.059 0.000 1.238 2027 I HN 0.696 nan 8.210 nan 0.000 0.420 2028 G N 6.156 115.017 108.800 0.101 0.000 2.601 2028 G HA2 0.526 4.486 3.960 0.001 0.000 0.291 2028 G HA3 0.526 4.486 3.960 0.001 0.000 0.291 2028 G C -3.413 171.558 174.900 0.117 0.000 1.456 2028 G CA -0.769 44.386 45.100 0.091 0.000 0.804 2028 G HN 0.356 nan 8.290 nan 0.000 0.499 2029 P HA 0.345 nan 4.420 nan 0.000 0.281 2029 P C -0.291 177.109 177.300 0.166 0.000 1.281 2029 P CA -0.687 62.471 63.100 0.096 0.000 0.811 2029 P CB 1.432 33.161 31.700 0.047 0.000 1.154 2030 R N -0.291 120.311 120.500 0.170 0.000 2.638 2030 R HA 0.200 4.540 4.340 0.001 0.000 0.268 2030 R C 1.239 177.597 176.300 0.097 0.000 1.006 2030 R CA 1.687 57.912 56.100 0.209 0.000 1.088 2030 R CB -0.940 29.440 30.300 0.133 0.000 0.950 2030 R HN 0.870 nan 8.270 nan 0.000 0.419 2031 G N 1.968 110.804 108.800 0.060 0.000 2.176 2031 G HA2 -0.324 3.637 3.960 0.001 0.000 0.253 2031 G HA3 -0.324 3.637 3.960 0.001 0.000 0.253 2031 G C -0.075 174.834 174.900 0.015 0.000 0.979 2031 G CA 0.423 45.539 45.100 0.026 0.000 0.641 2031 G HN 0.854 nan 8.290 nan 0.000 0.530 2032 S N -0.579 115.134 115.700 0.021 0.000 2.747 2032 S HA 0.763 5.233 4.470 0.001 0.000 0.300 2032 S C -1.305 173.293 174.600 -0.005 0.000 1.121 2032 S CA -0.816 57.394 58.200 0.016 0.000 0.995 2032 S CB 2.534 65.756 63.200 0.037 0.000 1.113 2032 S HN -0.094 nan 8.310 nan 0.000 0.547 2033 P HA 0.062 nan 4.420 nan 0.000 0.225 2033 P C 1.263 178.562 177.300 -0.003 0.000 1.148 2033 P CA 1.335 64.431 63.100 -0.006 0.000 0.779 2033 P CB -0.180 31.521 31.700 0.002 0.000 0.780 2034 A N -0.166 122.665 122.820 0.020 0.000 1.930 2034 A HA -0.212 4.108 4.320 0.001 0.000 0.217 2034 A C 2.298 179.871 177.584 -0.018 0.000 1.175 2034 A CA 1.501 53.571 52.037 0.055 0.000 0.627 2034 A CB -1.047 18.023 19.000 0.116 0.000 0.815 2034 A HN 0.188 nan 8.150 nan 0.000 0.443 2035 E N -0.736 119.359 120.200 -0.175 0.000 2.106 2035 E HA -0.137 4.213 4.350 0.001 0.000 0.192 2035 E C 1.884 178.313 176.600 -0.286 0.000 0.984 2035 E CA 1.520 57.561 56.400 -0.598 0.000 0.806 2035 E CB -0.088 29.263 29.700 -0.583 0.000 0.750 2035 E HN 0.533 nan 8.360 nan 0.000 0.458 2036 T N 0.381 114.856 114.554 -0.132 0.000 2.737 2036 T HA -0.085 4.265 4.350 0.001 0.000 0.265 2036 T C 1.833 176.512 174.700 -0.035 0.000 1.038 2036 T CA 1.278 63.336 62.100 -0.069 0.000 1.144 2036 T CB -0.244 68.596 68.868 -0.047 0.000 0.866 2036 T HN 0.315 nan 8.240 nan 0.000 0.434 2037 A N 0.721 123.529 122.820 -0.020 0.000 1.969 2037 A HA 0.021 4.341 4.320 0.001 0.000 0.218 2037 A C 1.989 179.578 177.584 0.009 0.000 1.169 2037 A CA 1.108 53.133 52.037 -0.021 0.000 0.635 2037 A CB -0.911 18.077 19.000 -0.019 0.000 0.810 2037 A HN 0.515 nan 8.150 nan 0.000 0.445 2038 F N 0.443 120.334 119.950 -0.098 0.000 2.075 2038 F HA -0.265 4.263 4.527 0.001 0.000 0.297 2038 F C 2.424 178.191 175.800 -0.056 0.000 1.113 2038 F CA 2.098 60.066 58.000 -0.053 0.000 1.218 2038 F CB -0.507 38.432 39.000 -0.101 0.000 0.984 2038 F HN 0.297 nan 8.300 nan 0.000 0.472 2039 C N 0.777 120.156 119.300 0.132 0.000 2.446 2039 C HA -0.131 4.330 4.460 0.001 0.000 0.277 2039 C C 2.475 177.437 174.990 -0.048 0.000 1.275 2039 C CA 1.125 60.170 59.018 0.046 0.000 1.727 2039 C CB -1.465 26.312 27.740 0.061 0.000 2.010 2039 C HN 0.534 nan 8.230 nan 0.000 0.486 2040 N N 1.010 119.680 118.700 -0.050 0.000 2.244 2040 N HA -0.046 4.694 4.740 0.001 0.000 0.183 2040 N C 1.859 177.312 175.510 -0.094 0.000 1.016 2040 N CA 1.587 54.599 53.050 -0.063 0.000 0.866 2040 N CB -0.668 37.784 38.487 -0.059 0.000 0.980 2040 N HN 0.633 nan 8.380 nan 0.000 0.430 2041 G N 0.838 109.559 108.800 -0.131 0.000 2.394 2041 G HA2 -0.149 3.812 3.960 0.001 0.000 0.214 2041 G HA3 -0.149 3.812 3.960 0.001 0.000 0.214 2041 G C 1.548 176.361 174.900 -0.146 0.000 1.176 2041 G CA 0.240 45.244 45.100 -0.160 0.000 0.786 2041 G HN 0.222 nan 8.290 nan 0.000 0.533 2042 L N 1.551 122.647 121.223 -0.212 0.000 2.046 2042 L HA -0.058 4.282 4.340 0.001 0.000 0.208 2042 L C 2.909 179.722 176.870 -0.096 0.000 1.077 2042 L CA 2.035 56.764 54.840 -0.184 0.000 0.747 2042 L CB -0.335 41.565 42.059 -0.264 0.000 0.896 2042 L HN 0.207 nan 8.230 nan 0.000 0.432 2043 V N -2.757 117.111 119.914 -0.076 0.000 3.217 2043 V HA -0.049 4.072 4.120 0.001 0.000 0.264 2043 V C 1.048 177.122 176.094 -0.033 0.000 1.135 2043 V CA 0.973 63.247 62.300 -0.044 0.000 1.142 2043 V CB -1.161 30.643 31.823 -0.032 0.000 0.754 2043 V HN 0.606 nan 8.190 nan 0.000 0.484 2044 N N 2.160 120.837 118.700 -0.039 0.000 2.699 2044 N HA 0.238 4.979 4.740 0.001 0.000 0.232 2044 N C -0.986 174.524 175.510 -0.001 0.000 1.027 2044 N CA -0.379 52.657 53.050 -0.024 0.000 0.920 2044 N CB 0.259 38.722 38.487 -0.041 0.000 1.148 2044 N HN 0.439 nan 8.380 nan 0.000 0.509 2045 N N 2.475 121.186 118.700 0.018 0.000 2.430 2045 N HA 0.439 5.180 4.740 0.001 0.000 0.298 2045 N C -0.698 174.856 175.510 0.074 0.000 1.130 2045 N CA -0.221 52.861 53.050 0.054 0.000 0.894 2045 N CB 1.733 40.243 38.487 0.040 0.000 1.209 2045 N HN 0.538 nan 8.380 nan 0.000 0.503 2046 K N -0.421 120.056 120.400 0.129 0.000 2.495 2046 K HA 0.274 4.594 4.320 0.001 0.000 0.268 2046 K C -0.811 175.924 176.600 0.225 0.000 1.008 2046 K CA -0.766 55.614 56.287 0.155 0.000 0.882 2046 K CB 1.042 33.623 32.500 0.135 0.000 1.443 2046 K HN 0.452 nan 8.250 nan 0.000 0.447 2047 H N -0.132 119.008 119.070 0.116 0.000 3.070 2047 H HA 0.195 4.752 4.556 0.001 0.000 0.313 2047 H C 1.253 176.678 175.328 0.160 0.000 0.997 2047 H CA 2.441 58.549 56.048 0.101 0.000 1.438 2047 H CB -0.084 29.720 29.762 0.071 0.000 1.455 2047 H HN 0.906 nan 8.280 nan 0.000 0.575 2048 G N 3.734 112.316 108.800 -0.363 0.000 2.234 2048 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 2048 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 2048 G C 0.019 174.531 174.900 -0.645 0.000 0.987 2048 G CA 0.355 45.157 45.100 -0.497 0.000 0.625 2048 G HN 0.549 nan 8.290 nan 0.000 0.532 2049 F N 1.575 121.520 119.950 -0.008 0.000 2.810 2049 F HA 0.555 5.082 4.527 0.001 0.000 0.373 2049 F C 0.061 175.906 175.800 0.075 0.000 1.174 2049 F CA -0.562 57.472 58.000 0.058 0.000 1.141 2049 F CB 1.984 41.017 39.000 0.055 0.000 1.420 2049 F HN -0.029 nan 8.300 nan 0.000 0.518 2050 T N 1.572 116.241 114.554 0.191 0.000 2.797 2050 T HA 0.523 4.874 4.350 0.001 0.000 0.279 2050 T C -0.230 174.588 174.700 0.196 0.000 0.991 2050 T CA -0.612 61.565 62.100 0.127 0.000 0.979 2050 T CB 1.454 70.326 68.868 0.008 0.000 0.943 2050 T HN 0.314 nan 8.240 nan 0.000 0.444 2051 S N 3.156 118.944 115.700 0.146 0.000 2.489 2051 S HA 0.744 5.215 4.470 0.001 0.000 0.291 2051 S C -0.588 174.055 174.600 0.072 0.000 1.151 2051 S CA -0.756 57.566 58.200 0.203 0.000 1.082 2051 S CB 0.588 63.884 63.200 0.160 0.000 1.019 2051 S HN 0.460 nan 8.310 nan 0.000 0.492 2052 L N 1.940 123.247 121.223 0.140 0.000 2.359 2052 L HA 0.547 4.887 4.340 0.001 0.000 0.256 2052 L C -0.822 176.121 176.870 0.121 0.000 1.026 2052 L CA -1.040 53.816 54.840 0.027 0.000 0.828 2052 L CB 1.231 43.175 42.059 -0.190 0.000 1.406 2052 L HN 0.429 nan 8.230 nan 0.000 0.413 2053 L N 1.722 122.992 121.223 0.079 0.000 2.453 2053 L HA 0.287 4.628 4.340 0.001 0.000 0.272 2053 L C 0.581 177.557 176.870 0.176 0.000 1.182 2053 L CA -0.135 54.790 54.840 0.141 0.000 0.858 2053 L CB 0.781 42.927 42.059 0.144 0.000 1.120 2053 L HN 0.700 nan 8.230 nan 0.000 0.474 2054 A N 4.003 126.936 122.820 0.189 0.000 2.409 2054 A HA 0.531 4.852 4.320 0.001 0.000 0.262 2054 A C -0.269 177.397 177.584 0.138 0.000 1.113 2054 A CA -0.401 51.735 52.037 0.165 0.000 0.790 2054 A CB 0.473 19.551 19.000 0.130 0.000 1.046 2054 A HN 0.578 nan 8.150 nan 0.000 0.496 2055 V N 1.542 121.537 119.914 0.135 0.000 2.735 2055 V HA 0.508 4.629 4.120 0.001 0.000 0.310 2055 V C 0.767 176.935 176.094 0.124 0.000 1.061 2055 V CA -0.604 61.766 62.300 0.116 0.000 0.913 2055 V CB 1.298 33.187 31.823 0.111 0.000 1.005 2055 V HN 0.817 nan 8.190 nan 0.000 0.428 2056 I N 2.353 122.987 120.570 0.106 0.000 2.226 2056 I HA 0.236 4.406 4.170 0.001 0.000 0.245 2056 I C 1.222 177.493 176.117 0.258 0.000 1.100 2056 I CA 2.133 63.514 61.300 0.134 0.000 1.374 2056 I CB 0.030 38.083 38.000 0.088 0.000 1.057 2056 I HN 0.985 nan 8.210 nan 0.000 0.413 2057 A N -0.846 122.067 122.820 0.155 0.000 2.601 2057 A HA 0.591 4.912 4.320 0.001 0.000 0.291 2057 A C -2.724 174.910 177.584 0.084 0.000 1.075 2057 A CA -1.058 51.050 52.037 0.118 0.000 0.671 2057 A CB 0.480 19.533 19.000 0.088 0.000 1.277 2057 A HN -0.231 nan 8.150 nan 0.000 0.417 2058 P HA 0.172 nan 4.420 nan 0.000 0.266 2058 P C 0.022 177.349 177.300 0.045 0.000 1.195 2058 P CA 0.810 63.941 63.100 0.050 0.000 0.768 2058 P CB 0.233 31.955 31.700 0.036 0.000 0.838 2059 N N -0.134 118.592 118.700 0.043 0.000 2.878 2059 N HA -0.191 4.549 4.740 0.001 0.000 0.247 2059 N C -0.476 175.059 175.510 0.042 0.000 1.021 2059 N CA 0.748 53.821 53.050 0.038 0.000 0.873 2059 N CB -1.226 37.279 38.487 0.030 0.000 1.128 2059 N HN 0.286 nan 8.380 nan 0.000 0.571 2060 L N 0.452 121.707 121.223 0.052 0.000 2.457 2060 L HA 0.397 4.737 4.340 0.001 0.000 0.259 2060 L C -2.449 174.458 176.870 0.063 0.000 1.377 2060 L CA -1.121 53.751 54.840 0.053 0.000 0.887 2060 L CB 1.366 43.458 42.059 0.055 0.000 1.085 2060 L HN -0.169 nan 8.230 nan 0.000 0.509 2061 P HA 0.211 nan 4.420 nan 0.000 0.274 2061 P C -0.284 177.051 177.300 0.058 0.000 1.237 2061 P CA -0.327 62.817 63.100 0.073 0.000 0.793 2061 P CB 1.017 32.766 31.700 0.082 0.000 0.977 2062 C N 1.644 120.980 119.300 0.060 0.000 2.534 2062 C HA 0.607 5.068 4.460 0.001 0.000 0.385 2062 C C -0.012 174.994 174.990 0.027 0.000 1.264 2062 C CA -0.632 58.410 59.018 0.039 0.000 2.342 2062 C CB -0.179 27.583 27.740 0.036 0.000 2.564 2062 C HN 0.379 nan 8.230 nan 0.000 0.603 2063 K N 3.087 123.488 120.400 0.002 0.000 2.397 2063 K HA 0.581 4.902 4.320 0.001 0.000 0.253 2063 K C -2.617 173.959 176.600 -0.040 0.000 0.932 2063 K CA -1.884 54.385 56.287 -0.030 0.000 0.795 2063 K CB 1.940 34.418 32.500 -0.036 0.000 1.159 2063 K HN 0.575 nan 8.250 nan 0.000 0.424 2064 P HA -0.064 nan 4.420 nan 0.000 0.266 2064 P C -0.378 176.866 177.300 -0.094 0.000 1.193 2064 P CA -0.161 62.863 63.100 -0.127 0.000 0.770 2064 P CB 0.444 32.057 31.700 -0.145 0.000 0.836 2065 N N 1.380 119.970 118.700 -0.184 0.000 2.294 2065 N HA 0.015 4.755 4.740 0.001 0.000 0.263 2065 N C 0.029 175.618 175.510 0.132 0.000 1.281 2065 N CA 1.004 54.015 53.050 -0.065 0.000 0.846 2065 N CB -0.233 38.063 38.487 -0.319 0.000 1.061 2065 N HN 0.386 nan 8.380 nan 0.000 0.478 2066 T N 2.464 117.222 114.554 0.340 0.000 2.848 2066 T HA 0.368 4.719 4.350 0.001 0.000 0.285 2066 T C -0.303 174.666 174.700 0.450 0.000 0.995 2066 T CA -0.583 61.746 62.100 0.381 0.000 0.970 2066 T CB 1.634 70.620 68.868 0.196 0.000 0.976 2066 T HN 0.238 nan 8.240 nan 0.000 0.441 2067 L N 4.073 125.561 121.223 0.443 0.000 2.307 2067 L HA 0.707 5.048 4.340 0.001 0.000 0.284 2067 L C -0.809 176.231 176.870 0.282 0.000 1.023 2067 L CA -0.372 54.603 54.840 0.225 0.000 0.810 2067 L CB 0.950 43.008 42.059 -0.002 0.000 1.231 2067 L HN 0.667 nan 8.230 nan 0.000 0.423 2068 M N 5.921 125.670 119.600 0.248 0.000 2.436 2068 M HA 0.553 5.034 4.480 0.001 0.000 0.331 2068 M C -1.325 175.147 176.300 0.287 0.000 1.135 2068 M CA -0.451 54.932 55.300 0.138 0.000 0.987 2068 M CB 1.585 34.260 32.600 0.126 0.000 1.687 2068 M HN 0.562 nan 8.290 nan 0.000 0.445 2069 F N 0.525 120.550 119.950 0.126 0.000 2.601 2069 F HA 0.622 5.149 4.527 0.001 0.000 0.309 2069 F C -0.616 175.263 175.800 0.131 0.000 1.089 2069 F CA -1.326 56.770 58.000 0.160 0.000 0.940 2069 F CB 0.800 39.883 39.000 0.139 0.000 1.273 2069 F HN 0.552 nan 8.300 nan 0.000 0.450 2070 N N 1.368 120.242 118.700 0.290 0.000 2.508 2070 N HA 0.318 5.059 4.740 0.001 0.000 0.285 2070 N C -0.562 175.176 175.510 0.380 0.000 1.144 2070 N CA -0.674 52.472 53.050 0.160 0.000 0.978 2070 N CB 2.508 40.995 38.487 -0.001 0.000 1.180 2070 N HN 0.885 nan 8.380 nan 0.000 0.484 2071 K N -0.107 120.464 120.400 0.284 0.000 2.287 2071 K HA 0.190 4.510 4.320 0.001 0.000 0.199 2071 K C 0.011 176.854 176.600 0.405 0.000 1.061 2071 K CA 0.238 56.752 56.287 0.378 0.000 0.976 2071 K CB 0.435 33.128 32.500 0.321 0.000 0.898 2071 K HN 0.291 nan 8.250 nan 0.000 0.492 2072 V N 2.799 122.831 119.914 0.197 0.000 2.465 2072 V HA 0.086 4.206 4.120 0.001 0.000 0.279 2072 V C 0.025 176.033 176.094 -0.143 0.000 1.045 2072 V CA -0.572 61.777 62.300 0.081 0.000 0.938 2072 V CB 1.374 33.168 31.823 -0.049 0.000 0.986 2072 V HN 0.226 nan 8.190 nan 0.000 0.467 2073 T N 6.542 121.015 114.554 -0.135 0.000 2.905 2073 T HA 0.137 4.487 4.350 0.001 0.000 0.299 2073 T C 0.124 174.584 174.700 -0.399 0.000 1.024 2073 T CA 0.564 62.388 62.100 -0.461 0.000 1.151 2073 T CB -0.165 68.624 68.868 -0.131 0.000 0.987 2073 T HN 0.377 nan 8.240 nan 0.000 0.535 2074 I N 4.408 124.670 120.570 -0.513 0.000 2.297 2074 I HA 0.177 4.348 4.170 0.001 0.000 0.291 2074 I C 1.020 176.984 176.117 -0.255 0.000 1.033 2074 I CA -0.433 60.689 61.300 -0.296 0.000 1.253 2074 I CB 0.820 38.676 38.000 -0.239 0.000 1.396 2074 I HN 0.619 nan 8.210 nan 0.000 0.476 2075 N N 4.346 122.949 118.700 -0.162 0.000 2.322 2075 N HA 0.045 4.785 4.740 0.001 0.000 0.181 2075 N C -0.374 175.106 175.510 -0.050 0.000 1.088 2075 N CA 0.302 53.282 53.050 -0.118 0.000 0.885 2075 N CB 0.474 38.905 38.487 -0.093 0.000 1.013 2075 N HN 0.702 nan 8.380 nan 0.000 0.472 2076 D N -2.120 118.259 120.400 -0.034 0.000 2.664 2076 D HA 0.476 5.117 4.640 0.001 0.000 0.292 2076 D C 0.448 176.751 176.300 0.005 0.000 1.214 2076 D CA -0.736 53.262 54.000 -0.003 0.000 0.932 2076 D CB 0.436 41.242 40.800 0.010 0.000 1.420 2076 D HN -0.141 nan 8.370 nan 0.000 0.471 2077 A N -0.239 122.590 122.820 0.016 0.000 1.972 2077 A HA -0.159 4.161 4.320 0.001 0.000 0.219 2077 A C 2.064 179.663 177.584 0.025 0.000 1.169 2077 A CA 1.794 53.845 52.037 0.023 0.000 0.635 2077 A CB -0.754 18.259 19.000 0.021 0.000 0.810 2077 A HN 0.561 nan 8.150 nan 0.000 0.446 2078 R N -0.424 120.088 120.500 0.021 0.000 2.083 2078 R HA -0.201 4.139 4.340 0.001 0.000 0.237 2078 R C 2.346 178.654 176.300 0.012 0.000 1.137 2078 R CA 2.023 58.135 56.100 0.019 0.000 0.951 2078 R CB -0.322 29.994 30.300 0.025 0.000 0.851 2078 R HN 0.696 nan 8.270 nan 0.000 0.434 2079 Q N -0.596 119.208 119.800 0.007 0.000 2.119 2079 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 2079 Q C 2.125 178.119 176.000 -0.010 0.000 0.972 2079 Q CA 1.451 57.244 55.803 -0.016 0.000 0.847 2079 Q CB -0.059 28.659 28.738 -0.033 0.000 0.903 2079 Q HN 0.439 nan 8.270 nan 0.000 0.433 2080 A N 0.346 123.186 122.820 0.032 0.000 1.877 2080 A HA -0.147 4.174 4.320 0.001 0.000 0.216 2080 A C 2.306 179.988 177.584 0.163 0.000 1.186 2080 A CA 1.426 53.538 52.037 0.125 0.000 0.620 2080 A CB -0.692 18.374 19.000 0.110 0.000 0.822 2080 A HN 0.216 nan 8.150 nan 0.000 0.443 2081 V N -0.092 119.876 119.914 0.090 0.000 2.427 2081 V HA -0.304 3.817 4.120 0.001 0.000 0.248 2081 V C 2.612 178.730 176.094 0.039 0.000 1.051 2081 V CA 2.171 64.519 62.300 0.080 0.000 1.048 2081 V CB -0.963 30.888 31.823 0.046 0.000 0.666 2081 V HN 0.627 nan 8.190 nan 0.000 0.456 2082 Q N -0.965 118.833 119.800 -0.005 0.000 2.050 2082 Q HA -0.266 4.074 4.340 0.001 0.000 0.202 2082 Q C 2.275 178.212 176.000 -0.106 0.000 0.980 2082 Q CA 2.110 57.886 55.803 -0.045 0.000 0.840 2082 Q CB -0.324 28.380 28.738 -0.058 0.000 0.898 2082 Q HN 0.554 nan 8.270 nan 0.000 0.424 2083 M N -0.065 119.425 119.600 -0.184 0.000 2.086 2083 M HA -0.127 4.353 4.480 0.001 0.000 0.261 2083 M C 0.475 176.400 176.300 -0.625 0.000 1.067 2083 M CA 1.737 56.762 55.300 -0.459 0.000 1.116 2083 M CB 0.022 32.242 32.600 -0.633 0.000 1.348 2083 M HN 0.096 nan 8.290 nan 0.000 0.407 2084 F N -0.360 119.591 119.950 0.002 0.000 2.916 2084 F HA 0.462 4.990 4.527 0.001 0.000 0.294 2084 F C 1.234 177.049 175.800 0.025 0.000 1.189 2084 F CA -0.032 57.979 58.000 0.017 0.000 1.369 2084 F CB -0.401 38.608 39.000 0.014 0.000 0.961 2084 F HN 0.246 nan 8.300 nan 0.000 0.508 2085 G N 0.651 109.504 108.800 0.087 0.000 2.673 2085 G HA2 0.109 4.069 3.960 0.001 0.000 0.185 2085 G HA3 0.109 4.069 3.960 0.001 0.000 0.185 2085 G C -1.382 173.557 174.900 0.065 0.000 1.731 2085 G CA -0.064 45.081 45.100 0.075 0.000 0.788 2085 G HN -0.070 nan 8.290 nan 0.000 0.793 2086 P HA -0.046 nan 4.420 nan 0.000 0.215 2086 P C 1.952 179.282 177.300 0.050 0.000 1.153 2086 P CA 2.432 65.556 63.100 0.040 0.000 0.853 2086 P CB -0.077 31.620 31.700 -0.004 0.000 0.788 2087 A N 0.242 123.057 122.820 -0.008 0.000 1.873 2087 A HA -0.219 4.102 4.320 0.001 0.000 0.215 2087 A C 2.567 180.142 177.584 -0.014 0.000 1.186 2087 A CA 1.847 53.866 52.037 -0.030 0.000 0.616 2087 A CB -1.593 17.340 19.000 -0.112 0.000 0.823 2087 A HN 0.234 nan 8.150 nan 0.000 0.442 2088 Q N -1.201 118.589 119.800 -0.016 0.000 2.050 2088 Q HA -0.301 4.039 4.340 0.001 0.000 0.202 2088 Q C 2.022 178.080 176.000 0.097 0.000 0.980 2088 Q CA 2.192 58.023 55.803 0.046 0.000 0.840 2088 Q CB -0.341 28.479 28.738 0.137 0.000 0.898 2088 Q HN 0.832 nan 8.270 nan 0.000 0.424 2089 H N -0.649 118.449 119.070 0.047 0.000 2.352 2089 H HA -0.071 4.485 4.556 0.001 0.000 0.299 2089 H C 1.768 177.145 175.328 0.082 0.000 1.097 2089 H CA 2.206 58.288 56.048 0.056 0.000 1.311 2089 H CB -0.574 29.208 29.762 0.034 0.000 1.377 2089 H HN 0.417 nan 8.280 nan 0.000 0.504 2090 G N -0.288 108.553 108.800 0.069 0.000 2.421 2090 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 2090 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 2090 G C 1.875 176.834 174.900 0.098 0.000 1.171 2090 G CA 1.251 46.419 45.100 0.113 0.000 0.775 2090 G HN 0.384 nan 8.290 nan 0.000 0.543 2091 V N 1.582 121.515 119.914 0.032 0.000 2.295 2091 V HA -0.140 3.981 4.120 0.001 0.000 0.246 2091 V C 3.338 179.428 176.094 -0.006 0.000 1.049 2091 V CA 2.112 64.410 62.300 -0.003 0.000 1.024 2091 V CB -0.909 30.907 31.823 -0.012 0.000 0.648 2091 V HN 0.483 nan 8.190 nan 0.000 0.447 2092 A N -0.840 121.978 122.820 -0.004 0.000 1.933 2092 A HA -0.192 4.129 4.320 0.001 0.000 0.218 2092 A C 2.212 179.779 177.584 -0.028 0.000 1.175 2092 A CA 1.855 53.888 52.037 -0.006 0.000 0.628 2092 A CB -0.440 18.564 19.000 0.007 0.000 0.814 2092 A HN 0.398 nan 8.150 nan 0.000 0.444 2093 M N -0.480 119.079 119.600 -0.068 0.000 2.175 2093 M HA -0.040 4.441 4.480 0.001 0.000 0.264 2093 M C 2.475 178.875 176.300 0.167 0.000 1.063 2093 M CA 1.356 56.661 55.300 0.009 0.000 1.119 2093 M CB -1.439 31.118 32.600 -0.072 0.000 1.377 2093 M HN 0.490 nan 8.290 nan 0.000 0.415 2094 A N -0.235 122.634 122.820 0.082 0.000 1.877 2094 A HA -0.094 4.227 4.320 0.001 0.000 0.216 2094 A C 2.412 179.931 177.584 -0.108 0.000 1.186 2094 A CA 1.763 53.656 52.037 -0.241 0.000 0.620 2094 A CB -0.959 17.780 19.000 -0.436 0.000 0.822 2094 A HN 0.281 nan 8.150 nan 0.000 0.443 2095 V N -0.445 119.438 119.914 -0.052 0.000 2.295 2095 V HA -0.273 3.848 4.120 0.001 0.000 0.246 2095 V C 2.748 178.836 176.094 -0.010 0.000 1.049 2095 V CA 2.377 64.661 62.300 -0.027 0.000 1.024 2095 V CB -0.718 31.104 31.823 -0.003 0.000 0.648 2095 V HN 0.621 nan 8.190 nan 0.000 0.447 2096 Q N -0.184 119.620 119.800 0.007 0.000 2.119 2096 Q HA -0.165 4.175 4.340 0.001 0.000 0.201 2096 Q C 1.841 177.857 176.000 0.027 0.000 0.972 2096 Q CA 1.573 57.385 55.803 0.015 0.000 0.847 2096 Q CB -0.359 28.390 28.738 0.019 0.000 0.903 2096 Q HN 0.617 nan 8.270 nan 0.000 0.433 2097 D N -0.716 119.717 120.400 0.055 0.000 2.178 2097 D HA -0.068 4.572 4.640 0.001 0.000 0.202 2097 D C 1.454 177.774 176.300 0.033 0.000 0.974 2097 D CA 1.191 55.235 54.000 0.074 0.000 0.841 2097 D CB -0.172 40.735 40.800 0.177 0.000 0.953 2097 D HN 0.341 nan 8.370 nan 0.000 0.478 2098 A N 0.367 123.187 122.820 0.000 0.000 1.969 2098 A HA -0.099 4.222 4.320 0.001 0.000 0.218 2098 A C 2.445 180.025 177.584 -0.007 0.000 1.169 2098 A CA 0.900 52.928 52.037 -0.016 0.000 0.635 2098 A CB -0.484 18.494 19.000 -0.037 0.000 0.810 2098 A HN 0.140 nan 8.150 nan 0.000 0.445 2099 V N -0.335 119.577 119.914 -0.005 0.000 2.323 2099 V HA -0.174 3.946 4.120 0.001 0.000 0.244 2099 V C 3.054 179.148 176.094 0.000 0.000 1.041 2099 V CA 1.744 64.040 62.300 -0.006 0.000 1.025 2099 V CB -1.106 30.711 31.823 -0.009 0.000 0.656 2099 V HN 0.588 nan 8.190 nan 0.000 0.451 2100 A N -0.154 122.672 122.820 0.008 0.000 1.908 2100 A HA -0.253 4.067 4.320 0.001 0.000 0.218 2100 A C 2.023 179.614 177.584 0.012 0.000 1.181 2100 A CA 1.955 53.999 52.037 0.012 0.000 0.627 2100 A CB -0.464 18.548 19.000 0.021 0.000 0.818 2100 A HN 0.645 nan 8.150 nan 0.000 0.445 2101 E N -1.586 118.623 120.200 0.014 0.000 2.502 2101 E HA 0.272 4.622 4.350 0.001 0.000 0.194 2101 E C 1.170 177.773 176.600 0.005 0.000 1.062 2101 E CA 0.295 56.702 56.400 0.012 0.000 0.867 2101 E CB -0.125 29.586 29.700 0.018 0.000 0.888 2101 E HN 0.756 nan 8.360 nan 0.000 0.510 2102 G N 1.057 109.858 108.800 0.001 0.000 2.179 2102 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 2102 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 2102 G C 0.938 175.835 174.900 -0.005 0.000 0.977 2102 G CA 0.439 45.538 45.100 -0.002 0.000 0.641 2102 G HN 0.335 nan 8.290 nan 0.000 0.533 2103 I N 0.148 120.715 120.570 -0.006 0.000 2.226 2103 I HA 0.036 4.206 4.170 0.001 0.000 0.245 2103 I C 1.374 177.484 176.117 -0.011 0.000 1.100 2103 I CA 1.240 62.534 61.300 -0.009 0.000 1.374 2103 I CB -0.099 37.893 38.000 -0.014 0.000 1.057 2103 I HN 0.189 nan 8.210 nan 0.000 0.413 2104 I N 2.001 122.563 120.570 -0.013 0.000 2.328 2104 I HA 0.248 4.419 4.170 0.001 0.000 0.287 2104 I C -2.334 173.774 176.117 -0.016 0.000 1.012 2104 I CA -2.030 59.260 61.300 -0.016 0.000 1.195 2104 I CB 1.159 39.147 38.000 -0.021 0.000 1.350 2104 I HN -0.260 nan 8.210 nan 0.000 0.464 2105 P HA -0.040 nan 4.420 nan 0.000 0.262 2105 P C 0.572 177.860 177.300 -0.019 0.000 1.182 2105 P CA 0.174 63.265 63.100 -0.014 0.000 0.761 2105 P CB 0.905 32.597 31.700 -0.013 0.000 0.795 2106 A N 4.373 127.184 122.820 -0.016 0.000 1.940 2106 A HA -0.209 4.111 4.320 0.001 0.000 0.219 2106 A C 1.582 179.152 177.584 -0.022 0.000 1.176 2106 A CA 2.018 54.045 52.037 -0.018 0.000 0.631 2106 A CB -1.034 17.959 19.000 -0.012 0.000 0.814 2106 A HN 0.648 nan 8.150 nan 0.000 0.446 2107 D N -0.906 119.483 120.400 -0.020 0.000 2.324 2107 D HA -0.015 4.625 4.640 0.001 0.000 0.235 2107 D C 0.942 177.225 176.300 -0.028 0.000 1.095 2107 D CA 0.689 54.677 54.000 -0.021 0.000 0.871 2107 D CB -0.161 40.630 40.800 -0.015 0.000 0.906 2107 D HN 0.656 nan 8.370 nan 0.000 0.522 2108 E N -0.503 119.677 120.200 -0.034 0.000 2.508 2108 E HA 0.241 4.592 4.350 0.001 0.000 0.217 2108 E C 1.840 178.400 176.600 -0.066 0.000 0.896 2108 E CA 0.233 56.607 56.400 -0.043 0.000 1.118 2108 E CB 0.534 30.214 29.700 -0.033 0.000 1.133 2108 E HN 0.238 nan 8.360 nan 0.000 0.526 2109 A N 1.676 124.458 122.820 -0.062 0.000 2.032 2109 A HA -0.210 4.111 4.320 0.001 0.000 0.221 2109 A C 1.488 179.001 177.584 -0.118 0.000 1.165 2109 A CA 1.533 53.522 52.037 -0.080 0.000 0.645 2109 A CB -0.226 18.740 19.000 -0.055 0.000 0.807 2109 A HN 0.079 nan 8.150 nan 0.000 0.453 2110 D N -0.309 120.027 120.400 -0.108 0.000 2.340 2110 D HA 0.032 4.672 4.640 0.001 0.000 0.220 2110 D C -0.155 176.037 176.300 -0.180 0.000 1.039 2110 D CA 0.409 54.332 54.000 -0.129 0.000 0.866 2110 D CB 0.153 40.904 40.800 -0.081 0.000 0.913 2110 D HN 0.439 nan 8.370 nan 0.000 0.523 2111 D N 0.452 120.739 120.400 -0.187 0.000 2.740 2111 D HA 0.185 4.826 4.640 0.001 0.000 0.301 2111 D C 0.222 176.376 176.300 -0.245 0.000 1.408 2111 D CA -0.017 53.864 54.000 -0.199 0.000 0.808 2111 D CB 1.544 42.291 40.800 -0.088 0.000 1.128 2111 D HN 0.103 nan 8.370 nan 0.000 0.465 2112 L N -0.000 121.001 121.223 -0.370 0.000 2.333 2112 L HA 0.516 4.856 4.340 0.001 0.000 0.263 2112 L C -1.219 175.308 176.870 -0.572 0.000 1.014 2112 L CA -0.997 53.666 54.840 -0.293 0.000 0.820 2112 L CB 1.929 43.905 42.059 -0.139 0.000 1.352 2112 L HN -0.148 nan 8.230 nan 0.000 0.421 2113 Y N 0.147 120.381 120.300 -0.109 0.000 2.442 2113 Y HA 0.639 5.190 4.550 0.001 0.000 0.344 2113 Y C -0.507 175.398 175.900 0.008 0.000 0.976 2113 Y CA -0.891 57.119 58.100 -0.151 0.000 1.040 2113 Y CB 2.307 40.629 38.460 -0.230 0.000 1.228 2113 Y HN 0.042 nan 8.280 nan 0.000 0.451 2114 V N 4.543 124.592 119.914 0.224 0.000 2.656 2114 V HA 0.519 4.639 4.120 0.001 0.000 0.307 2114 V C -0.706 175.583 176.094 0.324 0.000 1.051 2114 V CA -0.992 61.437 62.300 0.215 0.000 0.893 2114 V CB 1.949 33.849 31.823 0.128 0.000 0.999 2114 V HN 0.559 nan 8.190 nan 0.000 0.426 2115 L N 4.677 126.079 121.223 0.300 0.000 2.325 2115 L HA 0.728 5.068 4.340 0.001 0.000 0.281 2115 L C -0.941 176.103 176.870 0.291 0.000 1.004 2115 L CA -0.747 54.340 54.840 0.411 0.000 0.823 2115 L CB 1.948 44.259 42.059 0.419 0.000 1.236 2115 L HN 0.376 nan 8.230 nan 0.000 0.415 2116 V N 1.827 121.799 119.914 0.097 0.000 2.409 2116 V HA 0.524 4.645 4.120 0.001 0.000 0.290 2116 V C 0.494 175.994 176.094 -0.990 0.000 1.017 2116 V CA -0.550 61.599 62.300 -0.252 0.000 0.841 2116 V CB 1.629 33.377 31.823 -0.125 0.000 1.003 2116 V HN 0.860 nan 8.190 nan 0.000 0.426 2117 G N 3.130 111.347 108.800 -0.971 0.000 2.320 2117 G HA2 0.560 4.521 3.960 0.001 0.000 0.300 2117 G HA3 0.560 4.521 3.960 0.001 0.000 0.300 2117 G C -0.550 174.129 174.900 -0.368 0.000 1.126 2117 G CA -0.353 44.120 45.100 -1.046 0.000 0.896 2117 G HN 0.905 nan 8.290 nan 0.000 0.436 2118 V N 2.884 122.639 119.914 -0.265 0.000 2.628 2118 V HA 0.856 4.976 4.120 0.001 0.000 0.306 2118 V C -1.337 174.792 176.094 0.057 0.000 1.045 2118 V CA -1.412 60.842 62.300 -0.076 0.000 0.905 2118 V CB 1.726 33.475 31.823 -0.123 0.000 0.997 2118 V HN 0.563 nan 8.190 nan 0.000 0.436 2119 F N 6.505 126.454 119.950 -0.002 0.000 2.427 2119 F HA 0.800 5.328 4.527 0.001 0.000 0.346 2119 F C -0.545 175.292 175.800 0.061 0.000 1.120 2119 F CA -1.030 57.001 58.000 0.052 0.000 1.033 2119 F CB 1.179 40.246 39.000 0.111 0.000 1.126 2119 F HN 0.528 nan 8.300 nan 0.000 0.462 2120 I N 6.761 126.866 120.570 -0.775 0.000 2.503 2120 I HA 0.120 4.290 4.170 0.001 0.000 0.282 2120 I C -0.501 175.172 176.117 -0.741 0.000 1.059 2120 I CA -0.731 60.214 61.300 -0.592 0.000 1.081 2120 I CB 1.105 38.941 38.000 -0.274 0.000 1.210 2120 I HN 0.596 nan 8.210 nan 0.000 0.450 2121 H N 6.880 125.446 119.070 -0.839 0.000 2.948 2121 H HA -0.071 4.485 4.556 0.001 0.000 0.351 2121 H C 0.643 175.860 175.328 -0.185 0.000 1.079 2121 H CA 0.661 56.469 56.048 -0.400 0.000 1.407 2121 H CB 1.049 30.739 29.762 -0.121 0.000 1.373 2121 H HN 0.788 nan 8.280 nan 0.000 0.605 2122 W N 4.688 125.725 121.300 -0.439 0.000 2.721 2122 W HA -0.026 4.635 4.660 0.001 0.000 0.245 2122 W C 0.088 176.631 176.519 0.040 0.000 1.276 2122 W CA 0.330 57.566 57.345 -0.181 0.000 1.342 2122 W CB -0.207 29.128 29.460 -0.208 0.000 1.135 2122 W HN 0.624 nan 8.180 nan 0.000 0.654 2123 E N 0.709 120.682 120.200 -0.378 0.000 2.476 2123 E HA 0.247 4.597 4.350 0.001 0.000 0.196 2123 E C 0.942 177.422 176.600 -0.200 0.000 1.029 2123 E CA -0.259 55.848 56.400 -0.489 0.000 0.896 2123 E CB 0.449 29.748 29.700 -0.669 0.000 1.012 2123 E HN 0.101 nan 8.360 nan 0.000 0.475 2124 A N 0.813 123.581 122.820 -0.086 0.000 2.498 2124 A HA 0.339 4.660 4.320 0.001 0.000 0.239 2124 A C 0.850 178.394 177.584 -0.067 0.000 1.068 2124 A CA 0.872 52.870 52.037 -0.064 0.000 0.766 2124 A CB 0.449 19.421 19.000 -0.048 0.000 1.003 2124 A HN 0.284 nan 8.150 nan 0.000 0.497 2125 A N 1.161 123.946 122.820 -0.059 0.000 1.895 2125 A HA 0.283 4.603 4.320 0.001 0.000 0.198 2125 A C 0.547 178.103 177.584 -0.046 0.000 1.709 2125 A CA 0.538 52.544 52.037 -0.051 0.000 1.194 2125 A CB 0.091 19.058 19.000 -0.055 0.000 1.260 2125 A HN 0.697 nan 8.150 nan 0.000 0.441 2126 D N 1.204 121.573 120.400 -0.051 0.000 2.374 2126 D HA 0.206 4.847 4.640 0.001 0.000 0.240 2126 D C -0.126 176.129 176.300 -0.075 0.000 1.229 2126 D CA -0.151 53.812 54.000 -0.061 0.000 0.895 2126 D CB 0.593 41.352 40.800 -0.068 0.000 1.046 2126 D HN 0.147 nan 8.370 nan 0.000 0.498 2127 D N 3.146 123.508 120.400 -0.063 0.000 2.133 2127 D HA -0.204 4.437 4.640 0.001 0.000 0.195 2127 D C 1.807 178.058 176.300 -0.082 0.000 0.997 2127 D CA 1.498 55.462 54.000 -0.061 0.000 0.840 2127 D CB -0.086 40.686 40.800 -0.046 0.000 0.947 2127 D HN 0.575 nan 8.370 nan 0.000 0.452 2128 A N 0.913 123.675 122.820 -0.096 0.000 1.908 2128 A HA -0.239 4.082 4.320 0.001 0.000 0.218 2128 A C 2.094 179.556 177.584 -0.203 0.000 1.181 2128 A CA 1.691 53.656 52.037 -0.120 0.000 0.627 2128 A CB -0.386 18.549 19.000 -0.109 0.000 0.818 2128 A HN 0.174 nan 8.150 nan 0.000 0.445 2129 K N -0.619 119.616 120.400 -0.275 0.000 2.062 2129 K HA 0.036 4.356 4.320 0.001 0.000 0.205 2129 K C 1.839 178.162 176.600 -0.461 0.000 1.051 2129 K CA 1.245 57.187 56.287 -0.575 0.000 0.941 2129 K CB -0.324 31.866 32.500 -0.517 0.000 0.719 2129 K HN 0.527 nan 8.250 nan 0.000 0.440 2130 I N 1.328 121.790 120.570 -0.180 0.000 2.127 2130 I HA -0.368 3.802 4.170 0.001 0.000 0.241 2130 I C 2.837 178.940 176.117 -0.022 0.000 1.075 2130 I CA 1.500 62.770 61.300 -0.049 0.000 1.334 2130 I CB -0.304 37.672 38.000 -0.040 0.000 1.040 2130 I HN 0.302 nan 8.210 nan 0.000 0.405 2131 Q N 1.240 121.015 119.800 -0.042 0.000 2.050 2131 Q HA -0.279 4.062 4.340 0.001 0.000 0.202 2131 Q C 2.288 178.315 176.000 0.044 0.000 0.980 2131 Q CA 1.910 57.724 55.803 0.018 0.000 0.840 2131 Q CB -0.017 28.733 28.738 0.020 0.000 0.898 2131 Q HN 0.352 nan 8.270 nan 0.000 0.424 2132 K N -0.634 119.734 120.400 -0.053 0.000 2.025 2132 K HA -0.154 4.166 4.320 0.001 0.000 0.207 2132 K C 1.896 178.610 176.600 0.189 0.000 1.049 2132 K CA 1.355 57.643 56.287 0.002 0.000 0.933 2132 K CB -0.263 32.154 32.500 -0.139 0.000 0.714 2132 K HN 0.375 nan 8.250 nan 0.000 0.438 2133 Y N 0.688 121.036 120.300 0.081 0.000 2.224 2133 Y HA -0.165 4.386 4.550 0.001 0.000 0.289 2133 Y C 2.278 178.223 175.900 0.075 0.000 1.146 2133 Y CA 0.380 58.523 58.100 0.071 0.000 1.182 2133 Y CB -0.048 38.444 38.460 0.052 0.000 0.983 2133 Y HN 0.226 nan 8.280 nan 0.000 0.524 2134 N N -0.284 118.555 118.700 0.232 0.000 2.270 2134 N HA -0.187 4.553 4.740 0.001 0.000 0.181 2134 N C 1.620 177.197 175.510 0.111 0.000 1.016 2134 N CA 1.024 54.157 53.050 0.139 0.000 0.870 2134 N CB -0.404 38.136 38.487 0.088 0.000 0.979 2134 N HN 0.419 nan 8.380 nan 0.000 0.431 2135 Y N 2.226 122.553 120.300 0.044 0.000 2.163 2135 Y HA -0.126 4.425 4.550 0.001 0.000 0.288 2135 Y C 2.158 178.077 175.900 0.033 0.000 1.136 2135 Y CA 1.628 59.739 58.100 0.019 0.000 1.147 2135 Y CB -0.162 38.302 38.460 0.008 0.000 0.987 2135 Y HN 0.036 nan 8.280 nan 0.000 0.509 2136 E N 0.205 120.498 120.200 0.154 0.000 2.051 2136 E HA -0.191 4.159 4.350 0.001 0.000 0.192 2136 E C 2.383 178.960 176.600 -0.039 0.000 0.991 2136 E CA 0.991 57.424 56.400 0.054 0.000 0.799 2136 E CB -0.366 29.447 29.700 0.189 0.000 0.748 2136 E HN 0.587 nan 8.360 nan 0.000 0.449 2137 A N 0.897 123.725 122.820 0.013 0.000 1.902 2137 A HA -0.180 4.141 4.320 0.001 0.000 0.217 2137 A C 2.369 179.929 177.584 -0.040 0.000 1.181 2137 A CA 1.894 53.929 52.037 -0.004 0.000 0.623 2137 A CB -0.832 18.193 19.000 0.041 0.000 0.818 2137 A HN 0.175 nan 8.150 nan 0.000 0.443 2138 T N -0.601 113.908 114.554 -0.074 0.000 2.777 2138 T HA -0.109 4.241 4.350 0.001 0.000 0.266 2138 T C 1.993 176.606 174.700 -0.146 0.000 1.040 2138 T CA 1.609 63.650 62.100 -0.099 0.000 1.141 2138 T CB -0.134 68.667 68.868 -0.112 0.000 0.868 2138 T HN 0.552 nan 8.240 nan 0.000 0.444 2139 K N 0.581 120.826 120.400 -0.258 0.000 2.057 2139 K HA 0.044 4.365 4.320 0.001 0.000 0.207 2139 K C 2.261 178.782 176.600 -0.131 0.000 1.049 2139 K CA 0.862 56.996 56.287 -0.254 0.000 0.931 2139 K CB -0.277 31.977 32.500 -0.410 0.000 0.714 2139 K HN 0.248 nan 8.250 nan 0.000 0.440 2140 L N 0.490 121.653 121.223 -0.101 0.000 2.046 2140 L HA -0.194 4.147 4.340 0.001 0.000 0.208 2140 L C 2.147 178.994 176.870 -0.039 0.000 1.077 2140 L CA 1.385 56.192 54.840 -0.056 0.000 0.747 2140 L CB -0.217 41.816 42.059 -0.043 0.000 0.896 2140 L HN 0.227 nan 8.230 nan 0.000 0.432 2141 S N 0.037 115.717 115.700 -0.035 0.000 2.382 2141 S HA -0.158 4.313 4.470 0.001 0.000 0.228 2141 S C 1.843 176.434 174.600 -0.014 0.000 1.027 2141 S CA 1.268 59.460 58.200 -0.013 0.000 0.991 2141 S CB -0.230 62.970 63.200 -0.001 0.000 0.823 2141 S HN 0.342 nan 8.310 nan 0.000 0.469 2142 I N 1.261 121.812 120.570 -0.031 0.000 2.202 2142 I HA -0.176 3.994 4.170 0.001 0.000 0.242 2142 I C 2.875 178.980 176.117 -0.020 0.000 1.091 2142 I CA 1.015 62.300 61.300 -0.024 0.000 1.368 2142 I CB -0.324 37.651 38.000 -0.041 0.000 1.058 2142 I HN 0.228 nan 8.210 nan 0.000 0.410 2143 Q N 0.957 120.739 119.800 -0.029 0.000 2.096 2143 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 2143 Q C 2.353 178.345 176.000 -0.013 0.000 0.982 2143 Q CA 1.806 57.596 55.803 -0.022 0.000 0.850 2143 Q CB -0.190 28.532 28.738 -0.025 0.000 0.901 2143 Q HN 0.475 nan 8.270 nan 0.000 0.422 2144 R N -0.425 120.067 120.500 -0.012 0.000 2.062 2144 R HA -0.059 4.282 4.340 0.001 0.000 0.231 2144 R C 2.318 178.618 176.300 0.001 0.000 1.136 2144 R CA 1.244 57.341 56.100 -0.005 0.000 0.948 2144 R CB -0.458 29.839 30.300 -0.004 0.000 0.845 2144 R HN 0.224 nan 8.270 nan 0.000 0.430 2145 A N 0.692 123.514 122.820 0.004 0.000 1.908 2145 A HA -0.137 4.184 4.320 0.001 0.000 0.218 2145 A C 2.323 179.913 177.584 0.010 0.000 1.181 2145 A CA 1.500 53.544 52.037 0.012 0.000 0.627 2145 A CB -0.678 18.334 19.000 0.020 0.000 0.818 2145 A HN 0.147 nan 8.150 nan 0.000 0.445 2146 V N 0.996 120.913 119.914 0.004 0.000 2.720 2146 V HA -0.181 3.940 4.120 0.001 0.000 0.256 2146 V C 1.305 177.400 176.094 0.002 0.000 1.082 2146 V CA 1.908 64.210 62.300 0.003 0.000 1.101 2146 V CB -0.721 31.100 31.823 -0.002 0.000 0.693 2146 V HN 0.588 nan 8.190 nan 0.000 0.479 2147 N N -0.231 118.469 118.700 0.001 0.000 2.214 2147 N HA 0.158 4.898 4.740 0.001 0.000 0.214 2147 N C 1.389 176.901 175.510 0.003 0.000 1.132 2147 N CA 0.845 53.895 53.050 0.001 0.000 0.856 2147 N CB 0.996 39.482 38.487 -0.001 0.000 1.020 2147 N HN 0.483 nan 8.380 nan 0.000 0.509 2148 G N 1.439 110.243 108.800 0.006 0.000 2.249 2148 G HA2 -0.288 3.673 3.960 0.001 0.000 0.273 2148 G HA3 -0.288 3.673 3.960 0.001 0.000 0.273 2148 G C -0.226 174.677 174.900 0.005 0.000 1.036 2148 G CA 0.321 45.425 45.100 0.007 0.000 0.824 2148 G HN 0.416 nan 8.290 nan 0.000 0.504 2149 E N 0.635 120.837 120.200 0.004 0.000 2.222 2149 E HA 0.479 4.829 4.350 0.001 0.000 0.272 2149 E C -2.164 174.437 176.600 0.002 0.000 0.982 2149 E CA -2.008 54.392 56.400 0.001 0.000 0.842 2149 E CB 1.813 31.512 29.700 -0.002 0.000 1.144 2149 E HN 0.209 nan 8.360 nan 0.000 0.397 2150 P HA 0.095 nan 4.420 nan 0.000 0.280 2150 P C -0.739 176.561 177.300 0.001 0.000 1.244 2150 P CA -0.452 62.647 63.100 -0.002 0.000 0.784 2150 P CB 0.807 32.505 31.700 -0.005 0.000 0.913 2151 K N 1.912 122.312 120.400 0.000 0.000 2.380 2151 K HA 0.127 4.448 4.320 0.001 0.000 0.267 2151 K C 1.607 178.208 176.600 0.001 0.000 0.990 2151 K CA 0.078 56.366 56.287 0.001 0.000 0.946 2151 K CB 0.280 32.780 32.500 0.001 0.000 0.937 2151 K HN 0.506 nan 8.250 nan 0.000 0.491 2152 A N 2.061 124.883 122.820 0.003 0.000 1.883 2152 A HA -0.231 4.089 4.320 0.001 0.000 0.217 2152 A C 2.199 179.784 177.584 0.002 0.000 1.186 2152 A CA 2.592 54.631 52.037 0.003 0.000 0.624 2152 A CB -0.751 18.251 19.000 0.004 0.000 0.822 2152 A HN 0.817 nan 8.150 nan 0.000 0.444 2153 S N -0.441 115.260 115.700 0.001 0.000 2.383 2153 S HA -0.139 4.332 4.470 0.001 0.000 0.229 2153 S C 1.731 176.331 174.600 -0.001 0.000 1.030 2153 S CA 1.569 59.770 58.200 0.001 0.000 1.002 2153 S CB -0.954 62.247 63.200 0.000 0.000 0.829 2153 S HN 0.275 nan 8.310 nan 0.000 0.467 2154 V N 1.591 121.504 119.914 -0.001 0.000 2.427 2154 V HA -0.089 4.031 4.120 0.001 0.000 0.248 2154 V C 2.662 178.753 176.094 -0.004 0.000 1.051 2154 V CA 1.499 63.797 62.300 -0.003 0.000 1.048 2154 V CB -0.642 31.178 31.823 -0.004 0.000 0.666 2154 V HN 0.483 nan 8.190 nan 0.000 0.456 2155 V N -0.353 119.559 119.914 -0.002 0.000 2.358 2155 V HA -0.234 3.886 4.120 0.001 0.000 0.246 2155 V C 2.543 178.637 176.094 -0.001 0.000 1.047 2155 V CA 2.435 64.734 62.300 -0.002 0.000 1.035 2155 V CB -1.058 30.765 31.823 -0.000 0.000 0.658 2155 V HN 0.579 nan 8.190 nan 0.000 0.452 2156 T N -0.218 114.336 114.554 0.001 0.000 2.684 2156 T HA -0.233 4.117 4.350 0.001 0.000 0.267 2156 T C 1.841 176.541 174.700 0.000 0.000 1.036 2156 T CA 1.847 63.948 62.100 0.002 0.000 1.148 2156 T CB -0.261 68.609 68.868 0.002 0.000 0.863 2156 T HN 0.581 nan 8.240 nan 0.000 0.436 2157 E N 0.996 121.196 120.200 -0.001 0.000 2.118 2157 E HA -0.160 4.191 4.350 0.001 0.000 0.195 2157 E C 2.090 178.688 176.600 -0.003 0.000 0.992 2157 E CA 1.063 57.462 56.400 -0.002 0.000 0.804 2157 E CB -0.043 29.656 29.700 -0.003 0.000 0.741 2157 E HN 0.685 nan 8.360 nan 0.000 0.458 2158 Q N 0.417 120.215 119.800 -0.004 0.000 2.172 2158 Q HA 0.114 4.454 4.340 0.001 0.000 0.217 2158 Q C 1.452 177.449 176.000 -0.005 0.000 0.832 2158 Q CA -0.291 55.508 55.803 -0.006 0.000 1.010 2158 Q CB 0.238 28.970 28.738 -0.010 0.000 1.133 2158 Q HN 0.148 nan 8.270 nan 0.000 0.489 2159 R N 0.737 121.236 120.500 -0.001 0.000 2.096 2159 R HA -0.053 4.288 4.340 0.001 0.000 0.235 2159 R C 1.254 177.557 176.300 0.004 0.000 1.127 2159 R CA 0.808 56.910 56.100 0.002 0.000 0.968 2159 R CB -0.256 30.048 30.300 0.006 0.000 0.861 2159 R HN -0.033 nan 8.270 nan 0.000 0.440 2160 K N 1.181 121.582 120.400 0.003 0.000 2.365 2160 K HA -0.005 4.316 4.320 0.001 0.000 0.199 2160 K C 1.887 178.487 176.600 0.001 0.000 1.045 2160 K CA 1.440 57.729 56.287 0.003 0.000 0.962 2160 K CB 0.174 32.675 32.500 0.002 0.000 0.759 2160 K HN 0.459 nan 8.250 nan 0.000 0.469 2161 S N -0.743 114.956 115.700 -0.003 0.000 2.524 2161 S HA 0.290 4.761 4.470 0.001 0.000 0.215 2161 S C 0.863 175.456 174.600 -0.010 0.000 0.986 2161 S CA -0.372 57.824 58.200 -0.007 0.000 0.911 2161 S CB 0.204 63.398 63.200 -0.009 0.000 0.805 2161 S HN 0.136 nan 8.310 nan 0.000 0.501 2162 A N 1.587 124.401 122.820 -0.009 0.000 2.407 2162 A HA 0.582 4.903 4.320 0.001 0.000 0.248 2162 A C 0.074 177.654 177.584 -0.006 0.000 1.082 2162 A CA -0.141 51.887 52.037 -0.015 0.000 0.785 2162 A CB 0.181 19.171 19.000 -0.017 0.000 1.020 2162 A HN 0.303 nan 8.150 nan 0.000 0.489 2163 T N 1.785 116.329 114.554 -0.017 0.000 2.864 2163 T HA 0.301 4.652 4.350 0.001 0.000 0.299 2163 T C -0.526 174.180 174.700 0.011 0.000 1.011 2163 T CA -0.067 62.032 62.100 -0.002 0.000 0.975 2163 T CB 0.213 69.067 68.868 -0.023 0.000 0.962 2163 T HN 0.727 nan 8.240 nan 0.000 0.448 2164 H N 5.800 124.832 119.070 -0.063 0.000 2.742 2164 H HA 0.205 4.762 4.556 0.001 0.000 0.302 2164 H C -1.057 174.183 175.328 -0.146 0.000 1.069 2164 H CA -2.306 53.693 56.048 -0.083 0.000 1.446 2164 H CB 1.229 30.980 29.762 -0.018 0.000 1.462 2164 H HN 0.332 nan 8.280 nan 0.000 0.499 2165 P HA -0.192 nan 4.420 nan 0.000 0.219 2165 P C 0.258 177.351 177.300 -0.346 0.000 1.146 2165 P CA 1.168 64.084 63.100 -0.307 0.000 0.808 2165 P CB 0.175 31.491 31.700 -0.640 0.000 0.779 2166 F N -0.421 119.540 119.950 0.019 0.000 2.678 2166 F HA 0.422 4.950 4.527 0.001 0.000 0.305 2166 F C 1.603 177.238 175.800 -0.274 0.000 1.090 2166 F CA -1.231 56.680 58.000 -0.148 0.000 1.272 2166 F CB -0.974 37.946 39.000 -0.132 0.000 1.060 2166 F HN -0.135 nan 8.300 nan 0.000 0.576 2167 A N 0.517 123.218 122.820 -0.198 0.000 2.466 2167 A HA 0.493 4.814 4.320 0.001 0.000 0.238 2167 A C 1.612 179.173 177.584 -0.039 0.000 1.074 2167 A CA 0.506 52.456 52.037 -0.144 0.000 0.774 2167 A CB 0.150 19.112 19.000 -0.062 0.000 1.015 2167 A HN 0.356 nan 8.150 nan 0.000 0.498 2168 A N 2.171 124.975 122.820 -0.026 0.000 1.832 2168 A HA 0.021 4.342 4.320 0.001 0.000 0.214 2168 A C 1.225 178.808 177.584 -0.000 0.000 1.204 2168 A CA 1.072 53.106 52.037 -0.005 0.000 0.606 2168 A CB -0.496 18.501 19.000 -0.004 0.000 0.849 2168 A HN 0.858 nan 8.150 nan 0.000 0.445 2169 N N 0.000 118.699 118.700 -0.001 0.000 1.763 2169 N HA 0.000 4.741 4.740 0.001 0.000 0.220 2169 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2169 N CB 0.000 38.490 38.487 0.004 0.000 1.341 2169 N HN 0.000 nan 8.380 nan 0.000 0.667