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 1w6n_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ASGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDDGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 0.000 177.615 177.584 0.052 0.000 1.274 2001 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2001 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2002 S N -0.138 115.600 115.700 0.064 0.000 2.650 2002 S HA 0.554 5.024 4.470 -0.001 0.000 0.251 2002 S C 1.051 175.692 174.600 0.067 0.000 1.325 2002 S CA 0.306 58.554 58.200 0.080 0.000 0.967 2002 S CB -0.007 63.250 63.200 0.096 0.000 1.000 2002 S HN 1.449 nan 8.310 nan 0.000 0.584 2003 G N -1.067 107.780 108.800 0.079 0.000 2.543 2003 G HA2 0.495 4.455 3.960 -0.001 0.000 0.267 2003 G HA3 0.495 4.455 3.960 -0.001 0.000 0.267 2003 G C -0.398 174.522 174.900 0.034 0.000 1.406 2003 G CA -1.127 44.005 45.100 0.053 0.000 1.048 2003 G HN 0.892 nan 8.290 nan 0.000 0.548 2004 L N -0.270 120.957 121.223 0.007 0.000 2.485 2004 L HA 0.448 4.788 4.340 -0.001 0.000 0.275 2004 L C -0.654 176.208 176.870 -0.014 0.000 1.207 2004 L CA -0.271 54.565 54.840 -0.007 0.000 0.855 2004 L CB 0.737 42.778 42.059 -0.031 0.000 1.114 2004 L HN 0.117 nan 8.230 nan 0.000 0.485 2005 V N 4.782 124.686 119.914 -0.017 0.000 2.588 2005 V HA 0.768 4.888 4.120 -0.001 0.000 0.304 2005 V C -0.151 175.915 176.094 -0.047 0.000 1.042 2005 V CA -0.348 61.917 62.300 -0.059 0.000 0.877 2005 V CB 1.428 33.262 31.823 0.018 0.000 0.996 2005 V HN 0.925 nan 8.190 nan 0.000 0.425 2006 A N 3.545 126.301 122.820 -0.108 0.000 2.374 2006 A HA 0.945 5.264 4.320 -0.001 0.000 0.305 2006 A C -0.195 177.392 177.584 0.006 0.000 1.053 2006 A CA -0.381 51.643 52.037 -0.021 0.000 0.726 2006 A CB 1.840 20.850 19.000 0.017 0.000 1.229 2006 A HN 1.028 nan 8.150 nan 0.000 0.431 2007 S N 1.418 117.163 115.700 0.076 0.000 2.677 2007 S HA 0.690 5.159 4.470 -0.001 0.000 0.304 2007 S C 0.067 174.716 174.600 0.083 0.000 1.108 2007 S CA -0.660 57.616 58.200 0.126 0.000 0.944 2007 S CB 1.114 64.404 63.200 0.151 0.000 1.127 2007 S HN 0.910 nan 8.310 nan 0.000 0.511 2008 N N -0.647 118.101 118.700 0.080 0.000 2.747 2008 N HA -0.115 4.625 4.740 -0.001 0.000 0.249 2008 N C 0.222 175.745 175.510 0.022 0.000 1.107 2008 N CA 0.477 53.552 53.050 0.042 0.000 0.707 2008 N CB -1.608 36.891 38.487 0.019 0.000 1.054 2008 N HN 0.571 nan 8.380 nan 0.000 0.555 2009 L N 0.302 121.563 121.223 0.064 0.000 2.083 2009 L HA -0.011 4.328 4.340 -0.001 0.000 0.209 2009 L C 1.395 178.279 176.870 0.024 0.000 1.083 2009 L CA 1.446 56.333 54.840 0.079 0.000 0.752 2009 L CB -0.588 41.594 42.059 0.206 0.000 0.899 2009 L HN 0.516 nan 8.230 nan 0.000 0.433 2010 N N -0.620 118.112 118.700 0.054 0.000 2.727 2010 N HA -0.250 4.489 4.740 -0.001 0.000 0.249 2010 N C -0.275 175.298 175.510 0.105 0.000 1.048 2010 N CA 0.278 53.361 53.050 0.055 0.000 0.714 2010 N CB -1.120 37.367 38.487 0.000 0.000 0.959 2010 N HN 0.186 nan 8.380 nan 0.000 0.544 2011 L N 0.550 121.886 121.223 0.188 0.000 2.361 2011 L HA 0.281 4.620 4.340 -0.001 0.000 0.278 2011 L C 0.437 177.529 176.870 0.371 0.000 1.113 2011 L CA 0.344 55.358 54.840 0.289 0.000 0.849 2011 L CB 0.395 42.659 42.059 0.342 0.000 1.155 2011 L HN 0.103 nan 8.230 nan 0.000 0.452 2012 K N 5.620 126.171 120.400 0.252 0.000 2.139 2012 K HA 0.508 4.828 4.320 -0.001 0.000 0.243 2012 K C -2.407 174.091 176.600 -0.171 0.000 0.983 2012 K CA -1.848 54.527 56.287 0.148 0.000 0.890 2012 K CB 0.616 33.146 32.500 0.050 0.000 1.090 2012 K HN 0.380 nan 8.250 nan 0.000 0.445 2013 P HA -0.094 nan 4.420 nan 0.000 0.262 2013 P C 0.525 177.557 177.300 -0.446 0.000 1.182 2013 P CA 1.155 63.696 63.100 -0.933 0.000 0.761 2013 P CB 0.428 31.783 31.700 -0.575 0.000 0.795 2014 G N 1.977 110.535 108.800 -0.403 0.000 2.268 2014 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.240 2014 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.240 2014 G C 0.126 174.966 174.900 -0.100 0.000 1.010 2014 G CA -0.267 44.721 45.100 -0.188 0.000 0.618 2014 G HN 0.549 nan 8.290 nan 0.000 0.516 2015 E N 0.137 120.292 120.200 -0.075 0.000 2.373 2015 E HA 0.411 4.761 4.350 -0.001 0.000 0.267 2015 E C 0.103 176.733 176.600 0.049 0.000 1.032 2015 E CA 0.001 56.413 56.400 0.021 0.000 0.889 2015 E CB 1.282 31.034 29.700 0.086 0.000 0.984 2015 E HN 0.336 nan 8.360 nan 0.000 0.425 2016 C N 4.667 123.994 119.300 0.045 0.000 2.273 2016 C HA 0.439 4.898 4.460 -0.001 0.000 0.328 2016 C C -0.708 174.283 174.990 0.002 0.000 1.275 2016 C CA -0.681 58.349 59.018 0.020 0.000 1.704 2016 C CB -0.698 27.039 27.740 -0.005 0.000 2.326 2016 C HN 0.570 nan 8.230 nan 0.000 0.517 2017 L N 7.565 128.772 121.223 -0.026 0.000 2.265 2017 L HA 0.598 4.937 4.340 -0.001 0.000 0.289 2017 L C -0.117 176.664 176.870 -0.148 0.000 1.033 2017 L CA 0.232 54.991 54.840 -0.135 0.000 0.814 2017 L CB 0.384 42.391 42.059 -0.087 0.000 1.203 2017 L HN 0.682 nan 8.230 nan 0.000 0.423 2018 R N 4.381 124.764 120.500 -0.196 0.000 2.295 2018 R HA 0.706 5.046 4.340 -0.001 0.000 0.324 2018 R C -1.363 174.854 176.300 -0.139 0.000 0.968 2018 R CA -0.790 55.232 56.100 -0.130 0.000 0.837 2018 R CB 1.932 32.173 30.300 -0.097 0.000 1.133 2018 R HN 0.447 nan 8.270 nan 0.000 0.450 2019 V N 3.776 123.652 119.914 -0.062 0.000 2.483 2019 V HA 0.428 4.547 4.120 -0.001 0.000 0.297 2019 V C -0.214 175.925 176.094 0.075 0.000 1.027 2019 V CA -0.830 61.464 62.300 -0.011 0.000 0.855 2019 V CB 1.687 33.544 31.823 0.058 0.000 0.995 2019 V HN 0.663 nan 8.190 nan 0.000 0.424 2020 R N 2.916 123.419 120.500 0.005 0.000 2.494 2020 R HA 0.792 5.132 4.340 -0.001 0.000 0.305 2020 R C -0.195 176.010 176.300 -0.157 0.000 0.959 2020 R CA -0.185 55.922 56.100 0.011 0.000 0.864 2020 R CB 1.942 32.231 30.300 -0.019 0.000 1.159 2020 R HN 0.920 nan 8.270 nan 0.000 0.446 2021 G N 2.130 110.791 108.800 -0.231 0.000 2.684 2021 G HA2 0.272 4.232 3.960 -0.001 0.000 0.290 2021 G HA3 0.272 4.232 3.960 -0.001 0.000 0.290 2021 G C -1.535 173.140 174.900 -0.374 0.000 1.425 2021 G CA -0.692 43.970 45.100 -0.730 0.000 0.822 2021 G HN 0.565 nan 8.290 nan 0.000 0.482 2022 E N 0.022 120.003 120.200 -0.365 0.000 2.146 2022 E HA 0.410 4.760 4.350 -0.001 0.000 0.282 2022 E C -0.382 176.170 176.600 -0.079 0.000 0.989 2022 E CA -0.559 55.758 56.400 -0.138 0.000 0.799 2022 E CB 2.432 32.064 29.700 -0.114 0.000 1.088 2022 E HN 0.189 nan 8.360 nan 0.000 0.397 2023 V N 3.010 122.935 119.914 0.017 0.000 2.488 2023 V HA 0.168 4.287 4.120 -0.001 0.000 0.277 2023 V C 0.616 176.713 176.094 0.005 0.000 1.046 2023 V CA -0.510 61.802 62.300 0.020 0.000 0.986 2023 V CB 0.815 32.678 31.823 0.067 0.000 0.989 2023 V HN 0.808 nan 8.190 nan 0.000 0.475 2024 A N 8.825 131.657 122.820 0.020 0.000 2.561 2024 A HA 0.216 4.535 4.320 -0.001 0.000 0.234 2024 A C -0.420 177.143 177.584 -0.036 0.000 1.055 2024 A CA -0.456 51.581 52.037 0.000 0.000 0.756 2024 A CB -0.174 18.842 19.000 0.028 0.000 0.986 2024 A HN 0.760 nan 8.150 nan 0.000 0.505 2025 P HA -0.170 nan 4.420 nan 0.000 0.218 2025 P C 0.164 177.417 177.300 -0.079 0.000 1.148 2025 P CA 1.804 64.868 63.100 -0.061 0.000 0.822 2025 P CB -0.130 31.547 31.700 -0.039 0.000 0.784 2026 D N -1.144 119.225 120.400 -0.052 0.000 2.388 2026 D HA 0.307 4.947 4.640 -0.001 0.000 0.221 2026 D C 0.425 176.704 176.300 -0.036 0.000 1.133 2026 D CA -0.604 53.368 54.000 -0.047 0.000 0.831 2026 D CB -0.515 40.272 40.800 -0.022 0.000 0.962 2026 D HN 0.075 nan 8.370 nan 0.000 0.502 2027 A N 0.992 123.784 122.820 -0.046 0.000 2.520 2027 A HA 0.181 4.500 4.320 -0.001 0.000 0.245 2027 A C 1.255 178.881 177.584 0.070 0.000 1.072 2027 A CA -0.256 51.807 52.037 0.043 0.000 0.761 2027 A CB 0.569 19.646 19.000 0.129 0.000 1.004 2027 A HN 0.008 nan 8.150 nan 0.000 0.499 2028 K N 0.742 121.243 120.400 0.168 0.000 2.361 2028 K HA 0.129 4.449 4.320 -0.001 0.000 0.194 2028 K C 0.355 177.175 176.600 0.366 0.000 1.032 2028 K CA 1.116 57.521 56.287 0.198 0.000 1.048 2028 K CB -0.028 32.504 32.500 0.054 0.000 0.842 2028 K HN 1.007 nan 8.250 nan 0.000 0.526 2029 S N -0.451 115.492 115.700 0.404 0.000 2.656 2029 S HA 0.599 5.068 4.470 -0.001 0.000 0.265 2029 S C -1.251 173.536 174.600 0.312 0.000 1.110 2029 S CA -1.193 57.158 58.200 0.252 0.000 0.821 2029 S CB 0.807 64.019 63.200 0.021 0.000 1.099 2029 S HN 0.128 nan 8.310 nan 0.000 0.471 2030 F N -0.960 118.967 119.950 -0.038 0.000 2.686 2030 F HA 0.922 5.448 4.527 -0.001 0.000 0.311 2030 F C -2.015 173.673 175.800 -0.187 0.000 1.128 2030 F CA -1.101 56.872 58.000 -0.045 0.000 0.946 2030 F CB 1.109 40.114 39.000 0.007 0.000 1.336 2030 F HN 0.586 nan 8.300 nan 0.000 0.457 2031 V N 2.506 122.505 119.914 0.141 0.000 2.841 2031 V HA 0.664 4.783 4.120 -0.001 0.000 0.310 2031 V C -1.614 174.583 176.094 0.172 0.000 1.090 2031 V CA -0.643 61.629 62.300 -0.046 0.000 0.930 2031 V CB 1.929 33.764 31.823 0.021 0.000 1.014 2031 V HN 0.889 nan 8.190 nan 0.000 0.425 2032 L N 4.652 125.939 121.223 0.107 0.000 2.404 2032 L HA 0.676 5.016 4.340 -0.001 0.000 0.272 2032 L C -0.745 176.217 176.870 0.153 0.000 0.980 2032 L CA -0.007 54.953 54.840 0.199 0.000 0.836 2032 L CB 1.711 43.900 42.059 0.217 0.000 1.238 2032 L HN 0.587 nan 8.230 nan 0.000 0.408 2033 N N 5.569 124.370 118.700 0.169 0.000 2.405 2033 N HA 0.702 5.441 4.740 -0.001 0.000 0.299 2033 N C -1.319 174.275 175.510 0.140 0.000 1.075 2033 N CA -0.253 52.927 53.050 0.217 0.000 0.884 2033 N CB 2.322 41.009 38.487 0.335 0.000 1.194 2033 N HN 0.549 nan 8.380 nan 0.000 0.491 2034 L N 0.503 121.826 121.223 0.166 0.000 2.422 2034 L HA 0.828 5.168 4.340 -0.001 0.000 0.264 2034 L C 0.657 177.627 176.870 0.167 0.000 0.984 2034 L CA -0.628 54.286 54.840 0.123 0.000 0.819 2034 L CB 2.239 44.324 42.059 0.043 0.000 1.330 2034 L HN 0.708 nan 8.230 nan 0.000 0.410 2035 G N 1.282 110.196 108.800 0.189 0.000 2.441 2035 G HA2 0.052 4.012 3.960 -0.001 0.000 0.225 2035 G HA3 0.052 4.012 3.960 -0.001 0.000 0.225 2035 G C -0.483 174.481 174.900 0.107 0.000 1.200 2035 G CA -0.210 44.958 45.100 0.113 0.000 0.947 2035 G HN 0.385 nan 8.290 nan 0.000 0.484 2036 K N 0.462 120.874 120.400 0.019 0.000 2.168 2036 K HA 0.208 4.527 4.320 -0.001 0.000 0.201 2036 K C 0.240 176.787 176.600 -0.089 0.000 1.049 2036 K CA 2.294 58.574 56.287 -0.012 0.000 0.974 2036 K CB -0.108 32.364 32.500 -0.047 0.000 0.792 2036 K HN 0.757 nan 8.250 nan 0.000 0.463 2037 D N -2.754 117.464 120.400 -0.304 0.000 2.779 2037 D HA -0.002 4.638 4.640 -0.001 0.000 0.331 2037 D C 0.409 176.128 176.300 -0.967 0.000 1.331 2037 D CA -0.021 53.531 54.000 -0.748 0.000 0.866 2037 D CB 0.285 40.850 40.800 -0.392 0.000 1.409 2037 D HN -0.136 nan 8.370 nan 0.000 0.486 2038 S N -0.937 114.176 115.700 -0.978 0.000 2.469 2038 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 2038 S C 0.706 175.146 174.600 -0.267 0.000 0.998 2038 S CA 0.861 58.771 58.200 -0.483 0.000 0.957 2038 S CB -0.608 62.467 63.200 -0.208 0.000 0.764 2038 S HN 0.478 nan 8.310 nan 0.000 0.514 2039 N N 1.766 120.300 118.700 -0.277 0.000 2.236 2039 N HA 0.176 4.915 4.740 -0.001 0.000 0.196 2039 N C -0.694 174.665 175.510 -0.252 0.000 1.114 2039 N CA 0.064 52.965 53.050 -0.249 0.000 0.859 2039 N CB 0.182 38.553 38.487 -0.194 0.000 0.982 2039 N HN 0.454 nan 8.380 nan 0.000 0.493 2040 N N 1.071 119.637 118.700 -0.223 0.000 2.648 2040 N HA 0.274 5.013 4.740 -0.001 0.000 0.261 2040 N C -1.126 174.322 175.510 -0.103 0.000 1.138 2040 N CA -0.137 52.817 53.050 -0.161 0.000 0.804 2040 N CB 1.834 40.245 38.487 -0.126 0.000 1.237 2040 N HN -0.019 nan 8.380 nan 0.000 0.532 2041 L N 1.360 122.534 121.223 -0.082 0.000 2.287 2041 L HA 0.390 4.730 4.340 -0.001 0.000 0.287 2041 L C 1.734 178.657 176.870 0.089 0.000 1.022 2041 L CA -0.855 54.007 54.840 0.037 0.000 0.814 2041 L CB 1.514 43.622 42.059 0.081 0.000 1.217 2041 L HN 0.560 nan 8.230 nan 0.000 0.420 2042 C N 1.691 121.050 119.300 0.098 0.000 2.495 2042 C HA 0.364 4.824 4.460 -0.001 0.000 0.275 2042 C C 0.352 175.497 174.990 0.258 0.000 1.392 2042 C CA -0.252 58.850 59.018 0.139 0.000 1.766 2042 C CB -0.613 27.143 27.740 0.027 0.000 1.933 2042 C HN 0.641 nan 8.230 nan 0.000 0.519 2043 L N 0.648 121.985 121.223 0.191 0.000 2.580 2043 L HA 0.477 4.817 4.340 -0.001 0.000 0.266 2043 L C -1.203 175.777 176.870 0.183 0.000 0.955 2043 L CA -0.417 54.507 54.840 0.139 0.000 0.886 2043 L CB 0.971 43.083 42.059 0.087 0.000 1.263 2043 L HN 0.392 nan 8.230 nan 0.000 0.406 2044 H N 4.867 123.978 119.070 0.068 0.000 2.661 2044 H HA 0.415 4.971 4.556 -0.001 0.000 0.290 2044 H C -1.722 173.603 175.328 -0.005 0.000 1.082 2044 H CA -0.442 55.680 56.048 0.124 0.000 1.234 2044 H CB 0.593 30.526 29.762 0.285 0.000 1.387 2044 H HN 0.496 nan 8.280 nan 0.000 0.476 2045 F N 5.457 125.187 119.950 -0.365 0.000 2.371 2045 F HA 0.291 4.818 4.527 -0.000 0.000 0.363 2045 F C -0.430 174.982 175.800 -0.647 0.000 1.122 2045 F CA -0.413 57.341 58.000 -0.410 0.000 1.129 2045 F CB 0.350 39.198 39.000 -0.253 0.000 1.173 2045 F HN 0.682 nan 8.300 nan 0.000 0.489 2046 N N 7.933 125.967 118.700 -1.109 0.000 2.762 2046 N HA 0.350 5.089 4.740 -0.001 0.000 0.252 2046 N C -3.000 171.893 175.510 -1.029 0.000 1.269 2046 N CA -1.836 50.597 53.050 -1.028 0.000 0.799 2046 N CB 1.152 39.167 38.487 -0.786 0.000 1.173 2046 N HN 0.212 nan 8.380 nan 0.000 0.516 2047 P HA 0.151 nan 4.420 nan 0.000 0.276 2047 P C -1.025 175.839 177.300 -0.727 0.000 1.243 2047 P CA 0.123 62.569 63.100 -1.090 0.000 0.768 2047 P CB 0.582 31.225 31.700 -1.761 0.000 0.856 2048 R N 3.287 123.542 120.500 -0.408 0.000 2.310 2048 R HA 0.364 4.704 4.340 -0.001 0.000 0.324 2048 R C 0.358 176.406 176.300 -0.420 0.000 0.955 2048 R CA -0.398 55.497 56.100 -0.340 0.000 0.830 2048 R CB 0.660 30.822 30.300 -0.230 0.000 1.154 2048 R HN 0.425 nan 8.270 nan 0.000 0.458 2049 F N 0.955 120.893 119.950 -0.021 0.000 2.118 2049 F HA 0.011 4.537 4.527 -0.001 0.000 0.293 2049 F C 1.130 176.839 175.800 -0.151 0.000 1.102 2049 F CA 0.709 58.668 58.000 -0.068 0.000 1.247 2049 F CB 0.305 39.359 39.000 0.091 0.000 1.017 2049 F HN 0.441 nan 8.300 nan 0.000 0.475 2050 N N -0.057 118.698 118.700 0.091 0.000 2.827 2050 N HA 0.514 5.253 4.740 -0.001 0.000 0.240 2050 N C -1.793 173.686 175.510 -0.052 0.000 1.352 2050 N CA -0.087 52.956 53.050 -0.012 0.000 0.760 2050 N CB 0.548 39.040 38.487 0.007 0.000 1.426 2050 N HN 0.126 nan 8.380 nan 0.000 0.561 2051 A N 1.876 124.631 122.820 -0.108 0.000 2.589 2051 A HA 0.465 4.784 4.320 -0.001 0.000 0.296 2051 A C -0.129 177.341 177.584 -0.191 0.000 1.062 2051 A CA -0.387 51.511 52.037 -0.232 0.000 0.686 2051 A CB 0.740 19.587 19.000 -0.256 0.000 1.282 2051 A HN 0.751 nan 8.150 nan 0.000 0.404 2052 H N 0.506 119.539 119.070 -0.061 0.000 2.822 2052 H HA -0.248 4.307 4.556 -0.001 0.000 0.295 2052 H C 1.454 176.737 175.328 -0.076 0.000 1.151 2052 H CA 2.129 58.133 56.048 -0.072 0.000 1.151 2052 H CB -1.432 28.273 29.762 -0.095 0.000 1.343 2052 H HN 2.511 nan 8.280 nan 0.000 0.382 2053 G N -0.612 108.178 108.800 -0.017 0.000 2.176 2053 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 2053 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 2053 G C -0.097 174.772 174.900 -0.052 0.000 0.979 2053 G CA 0.423 45.505 45.100 -0.030 0.000 0.641 2053 G HN 0.524 nan 8.290 nan 0.000 0.530 2054 D N 0.483 120.844 120.400 -0.066 0.000 2.228 2054 D HA 0.745 5.384 4.640 -0.001 0.000 0.247 2054 D C 0.242 176.454 176.300 -0.146 0.000 0.995 2054 D CA 0.636 54.570 54.000 -0.109 0.000 0.903 2054 D CB 1.716 42.441 40.800 -0.125 0.000 1.205 2054 D HN 0.802 nan 8.370 nan 0.000 0.459 2055 A N 1.490 124.195 122.820 -0.191 0.000 2.374 2055 A HA 0.442 4.762 4.320 -0.001 0.000 0.305 2055 A C -0.269 177.063 177.584 -0.419 0.000 1.053 2055 A CA -0.767 51.129 52.037 -0.236 0.000 0.726 2055 A CB 0.569 19.474 19.000 -0.159 0.000 1.229 2055 A HN 0.541 nan 8.150 nan 0.000 0.431 2056 N N 1.077 119.357 118.700 -0.700 0.000 2.689 2056 N HA -0.133 4.606 4.740 -0.001 0.000 0.263 2056 N C -0.536 174.195 175.510 -1.299 0.000 0.987 2056 N CA 1.868 53.974 53.050 -1.573 0.000 0.782 2056 N CB -0.872 37.073 38.487 -0.903 0.000 0.903 2056 N HN 0.687 nan 8.380 nan 0.000 0.547 2057 T N 0.612 114.640 114.554 -0.878 0.000 2.921 2057 T HA 0.523 4.872 4.350 -0.001 0.000 0.297 2057 T C 0.693 175.312 174.700 -0.134 0.000 1.013 2057 T CA -0.558 61.354 62.100 -0.314 0.000 0.990 2057 T CB 1.825 70.543 68.868 -0.251 0.000 1.023 2057 T HN 0.085 nan 8.240 nan 0.000 0.447 2058 I N 3.019 123.562 120.570 -0.044 0.000 2.352 2058 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 2058 I C -0.302 175.616 176.117 -0.333 0.000 1.036 2058 I CA -0.653 60.481 61.300 -0.277 0.000 1.336 2058 I CB 1.006 38.828 38.000 -0.297 0.000 1.407 2058 I HN 0.239 nan 8.210 nan 0.000 0.497 2059 V N 6.288 125.959 119.914 -0.407 0.000 2.417 2059 V HA 0.356 4.476 4.120 -0.001 0.000 0.291 2059 V C -0.224 175.659 176.094 -0.353 0.000 1.024 2059 V CA -0.447 61.668 62.300 -0.309 0.000 0.861 2059 V CB 1.569 33.238 31.823 -0.257 0.000 0.985 2059 V HN 0.809 nan 8.190 nan 0.000 0.436 2060 C N 4.546 123.693 119.300 -0.255 0.000 2.561 2060 C HA 0.808 5.267 4.460 -0.001 0.000 0.319 2060 C C 0.109 174.959 174.990 -0.232 0.000 1.198 2060 C CA -0.515 58.295 59.018 -0.347 0.000 1.665 2060 C CB 1.571 29.005 27.740 -0.510 0.000 2.258 2060 C HN 0.955 nan 8.230 nan 0.000 0.493 2061 N N -0.035 118.560 118.700 -0.175 0.000 3.020 2061 N HA 0.581 5.320 4.740 -0.001 0.000 0.248 2061 N C -1.158 174.613 175.510 0.434 0.000 1.480 2061 N CA -0.176 53.031 53.050 0.262 0.000 0.874 2061 N CB 2.220 40.873 38.487 0.278 0.000 1.433 2061 N HN 0.805 nan 8.380 nan 0.000 0.530 2062 S N -0.252 115.804 115.700 0.595 0.000 2.648 2062 S HA 0.686 5.156 4.470 -0.001 0.000 0.305 2062 S C -0.846 173.896 174.600 0.237 0.000 1.094 2062 S CA -0.749 57.712 58.200 0.435 0.000 0.983 2062 S CB 2.342 65.778 63.200 0.392 0.000 1.101 2062 S HN 0.534 nan 8.310 nan 0.000 0.514 2063 K N 0.710 121.082 120.400 -0.046 0.000 2.578 2063 K HA 0.344 4.663 4.320 -0.001 0.000 0.250 2063 K C -2.208 174.250 176.600 -0.237 0.000 0.955 2063 K CA -0.323 55.721 56.287 -0.404 0.000 0.825 2063 K CB 1.341 33.285 32.500 -0.927 0.000 1.151 2063 K HN 0.715 nan 8.250 nan 0.000 0.432 2064 D N 3.640 123.927 120.400 -0.188 0.000 2.440 2064 D HA 0.143 4.782 4.640 -0.001 0.000 0.239 2064 D C -0.580 175.638 176.300 -0.137 0.000 1.084 2064 D CA 0.120 54.047 54.000 -0.122 0.000 0.843 2064 D CB 1.090 41.854 40.800 -0.060 0.000 1.097 2064 D HN 0.732 nan 8.370 nan 0.000 0.531 2065 D N 3.352 123.671 120.400 -0.134 0.000 2.701 2065 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 2065 D C 1.059 177.269 176.300 -0.150 0.000 1.155 2065 D CA 2.224 56.151 54.000 -0.122 0.000 0.649 2065 D CB -1.034 39.717 40.800 -0.083 0.000 1.050 2065 D HN 0.842 nan 8.370 nan 0.000 0.425 2066 G N -1.807 106.857 108.800 -0.225 0.000 2.268 2066 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.240 2066 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.240 2066 G C 0.517 175.210 174.900 -0.346 0.000 1.010 2066 G CA 0.596 45.530 45.100 -0.277 0.000 0.618 2066 G HN 1.491 nan 8.290 nan 0.000 0.516 2067 A N 0.100 122.770 122.820 -0.250 0.000 2.362 2067 A HA 0.572 4.891 4.320 -0.001 0.000 0.276 2067 A C 0.045 177.513 177.584 -0.193 0.000 1.153 2067 A CA -0.217 51.715 52.037 -0.174 0.000 0.813 2067 A CB 0.103 19.062 19.000 -0.067 0.000 1.081 2067 A HN 0.546 nan 8.150 nan 0.000 0.507 2068 W N 2.200 123.484 121.300 -0.027 0.000 2.238 2068 W HA 0.451 5.110 4.660 -0.001 0.000 0.321 2068 W C 1.042 177.563 176.519 0.005 0.000 1.293 2068 W CA 0.575 57.905 57.345 -0.024 0.000 1.204 2068 W CB 1.103 30.530 29.460 -0.055 0.000 1.167 2068 W HN 0.942 nan 8.180 nan 0.000 0.553 2069 G N 0.930 109.925 108.800 0.325 0.000 2.531 2069 G HA2 0.345 4.304 3.960 -0.001 0.000 0.253 2069 G HA3 0.345 4.304 3.960 -0.001 0.000 0.253 2069 G C -0.733 174.286 174.900 0.198 0.000 1.439 2069 G CA -0.668 44.560 45.100 0.213 0.000 1.056 2069 G HN 0.264 nan 8.290 nan 0.000 0.555 2070 T N 1.464 116.111 114.554 0.154 0.000 2.749 2070 T HA 0.300 4.650 4.350 -0.001 0.000 0.295 2070 T C 0.136 174.938 174.700 0.170 0.000 0.936 2070 T CA 0.017 62.190 62.100 0.121 0.000 1.060 2070 T CB 0.842 69.757 68.868 0.079 0.000 0.904 2070 T HN 0.425 nan 8.240 nan 0.000 0.500 2071 E N 2.640 122.912 120.200 0.120 0.000 2.404 2071 E HA 0.150 4.500 4.350 -0.001 0.000 0.261 2071 E C 0.046 176.730 176.600 0.139 0.000 1.074 2071 E CA -0.122 56.349 56.400 0.119 0.000 0.917 2071 E CB 0.607 30.309 29.700 0.004 0.000 0.965 2071 E HN 0.517 nan 8.360 nan 0.000 0.433 2072 Q N 1.599 121.502 119.800 0.171 0.000 2.304 2072 Q HA 0.373 4.712 4.340 -0.001 0.000 0.270 2072 Q C -0.847 175.162 176.000 0.015 0.000 1.035 2072 Q CA -0.563 55.329 55.803 0.148 0.000 0.781 2072 Q CB 2.300 31.237 28.738 0.331 0.000 1.261 2072 Q HN 0.280 nan 8.270 nan 0.000 0.444 2073 R N 1.299 121.778 120.500 -0.035 0.000 2.474 2073 R HA 0.338 4.678 4.340 -0.001 0.000 0.295 2073 R C -0.329 175.886 176.300 -0.141 0.000 0.980 2073 R CA -0.758 55.277 56.100 -0.109 0.000 0.934 2073 R CB 1.260 31.504 30.300 -0.095 0.000 1.101 2073 R HN 0.460 nan 8.270 nan 0.000 0.469 2074 E N 0.803 120.869 120.200 -0.225 0.000 2.280 2074 E HA 0.201 4.551 4.350 -0.001 0.000 0.261 2074 E C 0.322 176.833 176.600 -0.149 0.000 1.088 2074 E CA -0.358 55.882 56.400 -0.266 0.000 0.915 2074 E CB 1.262 30.662 29.700 -0.500 0.000 1.141 2074 E HN 0.713 nan 8.360 nan 0.000 0.433 2075 A N 0.506 123.254 122.820 -0.121 0.000 2.169 2075 A HA 0.123 4.443 4.320 -0.001 0.000 0.212 2075 A C 0.856 178.329 177.584 -0.185 0.000 1.153 2075 A CA 0.606 52.576 52.037 -0.111 0.000 0.756 2075 A CB -0.072 18.910 19.000 -0.031 0.000 0.813 2075 A HN 0.313 nan 8.150 nan 0.000 0.471 2076 V N -6.152 113.599 119.914 -0.271 0.000 3.158 2076 V HA 0.842 4.962 4.120 -0.001 0.000 0.311 2076 V C -0.715 175.377 176.094 -0.003 0.000 1.181 2076 V CA -1.136 61.023 62.300 -0.235 0.000 1.054 2076 V CB 1.766 33.264 31.823 -0.542 0.000 1.085 2076 V HN 0.254 nan 8.190 nan 0.000 0.446 2077 F N 2.931 122.802 119.950 -0.131 0.000 2.946 2077 F HA 0.578 5.105 4.527 -0.001 0.000 0.375 2077 F C -2.396 173.387 175.800 -0.028 0.000 1.320 2077 F CA -1.195 56.789 58.000 -0.026 0.000 1.181 2077 F CB 1.928 40.909 39.000 -0.031 0.000 2.051 2077 F HN 0.515 nan 8.300 nan 0.000 0.622 2078 P HA 0.225 nan 4.420 nan 0.000 0.214 2078 P C -1.084 175.738 177.300 -0.797 0.000 1.807 2078 P CA 0.372 63.195 63.100 -0.462 0.000 0.921 2078 P CB -0.469 30.969 31.700 -0.436 0.000 1.835 2079 F N -0.262 119.522 119.950 -0.277 0.000 2.599 2079 F HA 0.510 5.037 4.527 -0.001 0.000 0.311 2079 F C 0.301 176.297 175.800 0.326 0.000 1.076 2079 F CA -0.735 57.218 58.000 -0.078 0.000 0.937 2079 F CB 2.454 41.245 39.000 -0.350 0.000 1.282 2079 F HN -0.156 nan 8.300 nan 0.000 0.460 2080 Q N 1.774 121.938 119.800 0.607 0.000 2.309 2080 Q HA 0.397 4.736 4.340 -0.001 0.000 0.273 2080 Q C -2.838 173.208 176.000 0.076 0.000 1.040 2080 Q CA -2.221 53.807 55.803 0.374 0.000 0.834 2080 Q CB 3.038 31.890 28.738 0.190 0.000 1.345 2080 Q HN 0.174 nan 8.270 nan 0.000 0.414 2081 P HA 0.082 nan 4.420 nan 0.000 0.272 2081 P C 0.240 177.455 177.300 -0.141 0.000 1.223 2081 P CA 0.579 63.415 63.100 -0.439 0.000 0.784 2081 P CB 0.514 31.861 31.700 -0.587 0.000 0.923 2082 G N 0.716 109.466 108.800 -0.084 0.000 2.246 2082 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.273 2082 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.273 2082 G C 0.015 174.911 174.900 -0.006 0.000 1.055 2082 G CA 0.341 45.417 45.100 -0.039 0.000 0.851 2082 G HN 0.842 nan 8.290 nan 0.000 0.500 2083 S N -2.496 113.219 115.700 0.025 0.000 2.607 2083 S HA 0.773 5.242 4.470 -0.001 0.000 0.273 2083 S C -0.460 174.181 174.600 0.067 0.000 1.148 2083 S CA -0.494 57.733 58.200 0.046 0.000 0.833 2083 S CB 2.659 65.901 63.200 0.070 0.000 1.130 2083 S HN 1.067 nan 8.310 nan 0.000 0.470 2084 V N 1.241 121.189 119.914 0.057 0.000 2.546 2084 V HA 0.747 4.866 4.120 -0.001 0.000 0.284 2084 V C 0.463 176.632 176.094 0.125 0.000 1.050 2084 V CA 0.173 62.511 62.300 0.063 0.000 0.981 2084 V CB 0.647 32.484 31.823 0.024 0.000 0.990 2084 V HN 1.252 nan 8.190 nan 0.000 0.474 2085 A N 4.220 127.164 122.820 0.207 0.000 2.422 2085 A HA 0.782 5.101 4.320 -0.001 0.000 0.302 2085 A C -0.716 177.051 177.584 0.306 0.000 1.041 2085 A CA -0.639 51.571 52.037 0.288 0.000 0.708 2085 A CB 1.583 20.894 19.000 0.518 0.000 1.257 2085 A HN 0.821 nan 8.150 nan 0.000 0.414 2086 E N 1.122 121.448 120.200 0.211 0.000 2.222 2086 E HA 0.637 4.986 4.350 -0.001 0.000 0.267 2086 E C -1.096 175.588 176.600 0.141 0.000 0.884 2086 E CA -0.707 55.792 56.400 0.166 0.000 0.764 2086 E CB 1.924 31.668 29.700 0.073 0.000 1.169 2086 E HN 0.882 nan 8.360 nan 0.000 0.413 2087 V N 0.451 120.428 119.914 0.105 0.000 2.823 2087 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 2087 V C -0.811 175.247 176.094 -0.061 0.000 1.072 2087 V CA -0.873 61.427 62.300 -0.001 0.000 0.937 2087 V CB 1.389 33.132 31.823 -0.133 0.000 1.013 2087 V HN 0.798 nan 8.190 nan 0.000 0.430 2088 C N 4.560 123.802 119.300 -0.097 0.000 2.396 2088 C HA 0.835 5.294 4.460 -0.001 0.000 0.321 2088 C C -0.317 174.597 174.990 -0.127 0.000 1.233 2088 C CA -0.383 58.578 59.018 -0.096 0.000 1.440 2088 C CB 0.121 27.820 27.740 -0.068 0.000 2.110 2088 C HN 0.812 nan 8.230 nan 0.000 0.473 2089 I N 2.280 122.788 120.570 -0.103 0.000 2.509 2089 I HA 0.737 4.907 4.170 -0.001 0.000 0.293 2089 I C 0.298 176.422 176.117 0.012 0.000 1.020 2089 I CA 0.156 61.408 61.300 -0.080 0.000 1.088 2089 I CB 2.087 40.036 38.000 -0.085 0.000 1.267 2089 I HN 0.666 nan 8.210 nan 0.000 0.430 2090 T N 4.971 119.553 114.554 0.048 0.000 2.841 2090 T HA 0.861 5.210 4.350 -0.001 0.000 0.296 2090 T C -1.607 173.231 174.700 0.230 0.000 1.166 2090 T CA -0.446 61.724 62.100 0.116 0.000 1.007 2090 T CB 1.171 70.045 68.868 0.010 0.000 1.253 2090 T HN 0.445 nan 8.240 nan 0.000 0.511 2091 F N 0.665 120.614 119.950 -0.001 0.000 2.713 2091 F HA 0.808 5.336 4.527 0.000 0.000 0.311 2091 F C -1.542 174.265 175.800 0.013 0.000 1.141 2091 F CA -1.155 56.852 58.000 0.012 0.000 0.939 2091 F CB 0.700 39.719 39.000 0.033 0.000 1.325 2091 F HN 0.677 nan 8.300 nan 0.000 0.453 2092 D N -0.493 119.914 120.400 0.012 0.000 2.732 2092 D HA 0.205 4.844 4.640 -0.001 0.000 0.292 2092 D C 0.657 177.034 176.300 0.128 0.000 1.135 2092 D CA -0.419 53.527 54.000 -0.090 0.000 1.071 2092 D CB 0.396 41.159 40.800 -0.061 0.000 1.457 2092 D HN 0.575 nan 8.370 nan 0.000 0.547 2093 Q N 0.056 119.902 119.800 0.077 0.000 2.226 2093 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 2093 Q C 1.256 177.314 176.000 0.096 0.000 0.975 2093 Q CA 2.143 58.015 55.803 0.114 0.000 0.866 2093 Q CB -0.553 28.223 28.738 0.063 0.000 0.915 2093 Q HN 0.556 nan 8.270 nan 0.000 0.440 2094 A N 0.443 123.304 122.820 0.069 0.000 1.924 2094 A HA 0.154 4.473 4.320 -0.001 0.000 0.211 2094 A C 0.797 178.411 177.584 0.050 0.000 1.198 2094 A CA 0.512 52.576 52.037 0.045 0.000 0.657 2094 A CB 0.212 19.227 19.000 0.024 0.000 0.852 2094 A HN 0.412 nan 8.150 nan 0.000 0.454 2095 N N -1.338 117.410 118.700 0.080 0.000 2.416 2095 N HA 0.533 5.273 4.740 -0.001 0.000 0.276 2095 N C -1.923 173.682 175.510 0.157 0.000 1.261 2095 N CA -0.456 52.650 53.050 0.092 0.000 0.790 2095 N CB 1.643 40.169 38.487 0.064 0.000 1.554 2095 N HN 0.051 nan 8.380 nan 0.000 0.481 2096 L N 0.714 122.046 121.223 0.182 0.000 2.334 2096 L HA 0.501 4.841 4.340 -0.001 0.000 0.275 2096 L C 0.356 177.277 176.870 0.085 0.000 1.036 2096 L CA -0.088 54.867 54.840 0.192 0.000 0.807 2096 L CB 1.549 43.736 42.059 0.212 0.000 1.231 2096 L HN 0.437 nan 8.230 nan 0.000 0.438 2097 T N 1.909 116.467 114.554 0.007 0.000 2.792 2097 T HA 0.626 4.975 4.350 -0.001 0.000 0.280 2097 T C -0.722 173.834 174.700 -0.240 0.000 0.990 2097 T CA -0.443 61.584 62.100 -0.121 0.000 0.960 2097 T CB 1.517 70.335 68.868 -0.084 0.000 0.939 2097 T HN 0.186 nan 8.240 nan 0.000 0.439 2098 V N 3.856 123.457 119.914 -0.521 0.000 2.409 2098 V HA 0.507 4.626 4.120 -0.001 0.000 0.291 2098 V C -0.019 175.795 176.094 -0.466 0.000 1.020 2098 V CA -0.897 61.049 62.300 -0.590 0.000 0.848 2098 V CB 1.730 32.992 31.823 -0.935 0.000 0.990 2098 V HN 0.714 nan 8.190 nan 0.000 0.430 2099 K N 4.943 125.202 120.400 -0.235 0.000 2.206 2099 K HA 0.718 5.037 4.320 -0.001 0.000 0.264 2099 K C -0.941 175.649 176.600 -0.017 0.000 0.967 2099 K CA -0.573 55.654 56.287 -0.099 0.000 0.844 2099 K CB 1.209 33.661 32.500 -0.080 0.000 1.099 2099 K HN 0.597 nan 8.250 nan 0.000 0.441 2100 L N 4.930 126.208 121.223 0.091 0.000 2.416 2100 L HA 0.391 4.731 4.340 -0.001 0.000 0.263 2100 L C -1.617 175.251 176.870 -0.003 0.000 1.065 2100 L CA -2.427 52.468 54.840 0.092 0.000 0.798 2100 L CB 0.724 42.881 42.059 0.163 0.000 1.267 2100 L HN 0.545 nan 8.230 nan 0.000 0.467 2101 P HA -0.170 nan 4.420 nan 0.000 0.218 2101 P C 0.413 177.669 177.300 -0.073 0.000 1.146 2101 P CA 1.159 64.197 63.100 -0.103 0.000 0.813 2101 P CB -0.013 31.565 31.700 -0.204 0.000 0.778 2102 D N -2.105 118.249 120.400 -0.077 0.000 2.328 2102 D HA 0.082 4.722 4.640 -0.001 0.000 0.226 2102 D C 1.423 177.748 176.300 0.043 0.000 1.066 2102 D CA 0.527 54.514 54.000 -0.022 0.000 0.861 2102 D CB -0.986 39.793 40.800 -0.035 0.000 0.912 2102 D HN 0.214 nan 8.370 nan 0.000 0.521 2103 G N -0.123 108.706 108.800 0.048 0.000 2.179 2103 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 2103 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 2103 G C -0.023 174.936 174.900 0.099 0.000 0.977 2103 G CA 0.291 45.423 45.100 0.054 0.000 0.641 2103 G HN 0.547 nan 8.290 nan 0.000 0.533 2104 Y N 2.585 122.896 120.300 0.019 0.000 2.359 2104 Y HA 0.495 5.045 4.550 -0.000 0.000 0.330 2104 Y C 0.486 176.439 175.900 0.089 0.000 1.143 2104 Y CA 0.190 58.327 58.100 0.061 0.000 1.318 2104 Y CB 0.611 39.120 38.460 0.081 0.000 1.234 2104 Y HN 0.523 nan 8.280 nan 0.000 0.522 2105 E N 6.241 126.195 120.200 -0.410 0.000 2.293 2105 E HA 0.552 4.902 4.350 -0.001 0.000 0.270 2105 E C -1.781 174.614 176.600 -0.342 0.000 0.879 2105 E CA -0.903 55.333 56.400 -0.274 0.000 0.756 2105 E CB 1.976 31.556 29.700 -0.201 0.000 1.208 2105 E HN 0.496 nan 8.360 nan 0.000 0.428 2106 F N -0.514 119.357 119.950 -0.132 0.000 2.650 2106 F HA 0.697 5.224 4.527 -0.001 0.000 0.320 2106 F C -0.919 174.918 175.800 0.063 0.000 1.091 2106 F CA -1.283 56.699 58.000 -0.030 0.000 0.962 2106 F CB 1.567 40.660 39.000 0.155 0.000 1.363 2106 F HN 0.243 nan 8.300 nan 0.000 0.482 2107 K N 0.918 121.492 120.400 0.290 0.000 2.208 2107 K HA 0.603 4.923 4.320 -0.001 0.000 0.247 2107 K C -2.096 174.775 176.600 0.451 0.000 0.953 2107 K CA -0.790 55.625 56.287 0.214 0.000 0.837 2107 K CB 2.587 35.161 32.500 0.124 0.000 1.131 2107 K HN 0.668 nan 8.250 nan 0.000 0.431 2108 F N 2.824 122.892 119.950 0.197 0.000 2.547 2108 F HA 0.375 4.901 4.527 -0.001 0.000 0.316 2108 F C -2.566 173.319 175.800 0.140 0.000 1.121 2108 F CA -2.490 55.643 58.000 0.221 0.000 0.911 2108 F CB 1.648 40.814 39.000 0.276 0.000 1.179 2108 F HN 0.290 nan 8.300 nan 0.000 0.443 2109 P HA 0.003 nan 4.420 nan 0.000 0.266 2109 P C -0.868 176.289 177.300 -0.238 0.000 1.195 2109 P CA 0.150 63.059 63.100 -0.319 0.000 0.768 2109 P CB 0.439 31.924 31.700 -0.359 0.000 0.838 2110 N N 2.763 121.437 118.700 -0.045 0.000 2.807 2110 N HA 0.057 4.797 4.740 -0.001 0.000 0.259 2110 N C 0.640 176.151 175.510 0.001 0.000 1.149 2110 N CA -0.001 53.070 53.050 0.035 0.000 1.042 2110 N CB -0.296 38.251 38.487 0.100 0.000 1.367 2110 N HN 0.174 nan 8.380 nan 0.000 0.516 2111 R N 1.260 121.747 120.500 -0.020 0.000 2.280 2111 R HA 0.055 4.395 4.340 -0.001 0.000 0.207 2111 R C 0.627 176.932 176.300 0.008 0.000 1.043 2111 R CA 0.623 56.714 56.100 -0.016 0.000 1.006 2111 R CB 0.287 30.575 30.300 -0.020 0.000 0.885 2111 R HN 0.309 nan 8.270 nan 0.000 0.467 2112 L N 0.142 121.377 121.223 0.020 0.000 2.640 2112 L HA 0.155 4.494 4.340 -0.001 0.000 0.230 2112 L C -0.324 176.554 176.870 0.014 0.000 1.123 2112 L CA 0.414 55.259 54.840 0.009 0.000 0.900 2112 L CB -0.476 41.584 42.059 0.003 0.000 1.146 2112 L HN 0.175 nan 8.230 nan 0.000 0.484 2113 N N -1.139 117.578 118.700 0.028 0.000 2.721 2113 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 2113 N C -0.377 175.170 175.510 0.062 0.000 1.072 2113 N CA -0.037 53.041 53.050 0.046 0.000 0.710 2113 N CB -1.474 37.032 38.487 0.032 0.000 0.993 2113 N HN 0.045 nan 8.380 nan 0.000 0.547 2114 L N 0.965 122.217 121.223 0.049 0.000 2.490 2114 L HA 0.032 4.372 4.340 -0.001 0.000 0.274 2114 L C 1.452 178.437 176.870 0.192 0.000 1.201 2114 L CA 1.016 55.880 54.840 0.040 0.000 0.869 2114 L CB 0.522 42.518 42.059 -0.105 0.000 1.123 2114 L HN 0.175 nan 8.230 nan 0.000 0.484 2115 E N 2.002 122.320 120.200 0.196 0.000 2.498 2115 E HA 0.478 4.827 4.350 -0.001 0.000 0.203 2115 E C -0.404 176.410 176.600 0.357 0.000 1.013 2115 E CA 0.032 56.599 56.400 0.280 0.000 0.927 2115 E CB 0.672 30.456 29.700 0.141 0.000 1.012 2115 E HN 0.653 nan 8.360 nan 0.000 0.482 2116 A N 0.994 123.984 122.820 0.283 0.000 2.582 2116 A HA 0.497 4.817 4.320 -0.001 0.000 0.297 2116 A C -1.524 176.068 177.584 0.013 0.000 1.059 2116 A CA -0.674 51.517 52.037 0.258 0.000 0.705 2116 A CB 0.906 20.003 19.000 0.162 0.000 1.279 2116 A HN 0.104 nan 8.150 nan 0.000 0.404 2117 I N 1.977 122.539 120.570 -0.014 0.000 2.355 2117 I HA 0.293 4.462 4.170 -0.001 0.000 0.288 2117 I C 0.269 176.422 176.117 0.060 0.000 0.999 2117 I CA -0.353 60.900 61.300 -0.077 0.000 1.163 2117 I CB 1.744 39.631 38.000 -0.189 0.000 1.316 2117 I HN 0.840 nan 8.210 nan 0.000 0.454 2118 N N 3.901 122.650 118.700 0.081 0.000 2.220 2118 N HA 0.070 4.809 4.740 -0.001 0.000 0.195 2118 N C -0.683 174.935 175.510 0.179 0.000 1.123 2118 N CA -0.114 53.006 53.050 0.115 0.000 0.874 2118 N CB 0.642 39.184 38.487 0.091 0.000 0.995 2118 N HN 0.507 nan 8.380 nan 0.000 0.498 2119 Y N 1.255 121.573 120.300 0.031 0.000 2.409 2119 Y HA 0.611 5.161 4.550 -0.001 0.000 0.343 2119 Y C -1.214 174.719 175.900 0.055 0.000 0.973 2119 Y CA -1.129 56.997 58.100 0.042 0.000 1.064 2119 Y CB 1.142 39.617 38.460 0.026 0.000 1.207 2119 Y HN -0.224 nan 8.280 nan 0.000 0.452 2120 M N 5.516 124.772 119.600 -0.573 0.000 2.371 2120 M HA 0.842 5.322 4.480 -0.001 0.000 0.287 2120 M C -2.170 173.761 176.300 -0.615 0.000 1.149 2120 M CA -0.518 54.520 55.300 -0.437 0.000 0.929 2120 M CB 2.025 34.542 32.600 -0.137 0.000 1.683 2120 M HN 0.846 nan 8.290 nan 0.000 0.470 2121 A N 2.954 125.554 122.820 -0.365 0.000 2.517 2121 A HA 0.921 5.241 4.320 -0.001 0.000 0.297 2121 A C -1.604 176.009 177.584 0.047 0.000 1.050 2121 A CA -0.409 51.522 52.037 -0.178 0.000 0.694 2121 A CB 1.504 20.415 19.000 -0.149 0.000 1.277 2121 A HN 1.092 nan 8.150 nan 0.000 0.400 2122 A N 1.869 124.749 122.820 0.101 0.000 2.320 2122 A HA 0.788 5.108 4.320 -0.001 0.000 0.334 2122 A C -0.142 177.560 177.584 0.196 0.000 1.147 2122 A CA -0.244 51.926 52.037 0.222 0.000 0.820 2122 A CB 0.564 19.721 19.000 0.261 0.000 1.218 2122 A HN 1.022 nan 8.150 nan 0.000 0.482 2123 D N 0.295 120.842 120.400 0.245 0.000 2.511 2123 D HA 0.360 4.999 4.640 -0.001 0.000 0.276 2123 D C 1.183 177.589 176.300 0.176 0.000 1.220 2123 D CA 0.170 54.289 54.000 0.198 0.000 1.077 2123 D CB 0.011 40.934 40.800 0.203 0.000 1.126 2123 D HN 0.446 nan 8.370 nan 0.000 0.583 2124 G N -1.401 107.485 108.800 0.143 0.000 2.708 2124 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.210 2124 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.210 2124 G C 0.562 175.532 174.900 0.117 0.000 1.141 2124 G CA 0.210 45.375 45.100 0.109 0.000 0.788 2124 G HN 0.459 nan 8.290 nan 0.000 0.531 2125 D N -0.956 119.551 120.400 0.179 0.000 2.398 2125 D HA 0.133 4.772 4.640 -0.001 0.000 0.210 2125 D C -0.698 175.728 176.300 0.212 0.000 1.094 2125 D CA -0.230 53.884 54.000 0.190 0.000 0.839 2125 D CB 0.583 41.534 40.800 0.252 0.000 0.963 2125 D HN 0.210 nan 8.370 nan 0.000 0.506 2126 F N 1.992 121.932 119.950 -0.017 0.000 2.646 2126 F HA 0.261 4.788 4.527 -0.001 0.000 0.364 2126 F C -0.265 175.484 175.800 -0.084 0.000 1.137 2126 F CA -1.200 56.702 58.000 -0.164 0.000 1.085 2126 F CB 0.896 39.791 39.000 -0.176 0.000 1.331 2126 F HN -0.423 nan 8.300 nan 0.000 0.472 2127 K N 7.447 127.644 120.400 -0.338 0.000 2.250 2127 K HA 0.372 4.691 4.320 -0.001 0.000 0.285 2127 K C -0.164 176.123 176.600 -0.522 0.000 1.097 2127 K CA -0.308 55.791 56.287 -0.315 0.000 0.913 2127 K CB 0.250 32.640 32.500 -0.184 0.000 1.179 2127 K HN 0.664 nan 8.250 nan 0.000 0.462 2128 I N 5.297 125.580 120.570 -0.478 0.000 2.598 2128 I HA -0.080 4.090 4.170 -0.001 0.000 0.284 2128 I C 1.130 177.086 176.117 -0.267 0.000 1.140 2128 I CA 0.145 61.177 61.300 -0.447 0.000 1.420 2128 I CB 0.675 38.518 38.000 -0.261 0.000 1.387 2128 I HN 0.572 nan 8.210 nan 0.000 0.553 2129 K N 4.408 124.663 120.400 -0.242 0.000 2.370 2129 K HA 0.223 4.543 4.320 -0.001 0.000 0.194 2129 K C -0.123 176.416 176.600 -0.101 0.000 1.070 2129 K CA 0.385 56.584 56.287 -0.147 0.000 0.998 2129 K CB 0.408 32.830 32.500 -0.131 0.000 0.911 2129 K HN 0.729 nan 8.250 nan 0.000 0.533 2130 C N -0.390 118.846 119.300 -0.107 0.000 3.283 2130 C HA 0.582 5.042 4.460 -0.001 0.000 0.359 2130 C C -1.780 173.155 174.990 -0.092 0.000 1.160 2130 C CA -0.662 58.311 59.018 -0.075 0.000 1.232 2130 C CB 0.869 28.576 27.740 -0.055 0.000 1.571 2130 C HN -0.027 nan 8.230 nan 0.000 0.522 2131 V N 3.747 123.603 119.914 -0.096 0.000 2.638 2131 V HA 0.915 5.035 4.120 -0.001 0.000 0.306 2131 V C 0.332 176.274 176.094 -0.252 0.000 1.052 2131 V CA 0.255 62.435 62.300 -0.201 0.000 0.885 2131 V CB 1.537 33.239 31.823 -0.201 0.000 0.999 2131 V HN 1.447 nan 8.190 nan 0.000 0.424 2132 A N 4.071 126.663 122.820 -0.380 0.000 2.401 2132 A HA 0.967 5.287 4.320 -0.001 0.000 0.310 2132 A C -1.452 175.847 177.584 -0.474 0.000 1.075 2132 A CA -0.414 51.465 52.037 -0.263 0.000 0.746 2132 A CB 1.302 20.244 19.000 -0.096 0.000 1.277 2132 A HN 0.629 nan 8.150 nan 0.000 0.425 2133 F N 2.146 122.102 119.950 0.011 0.000 2.445 2133 F HA 0.551 5.077 4.527 -0.001 0.000 0.348 2133 F C -0.147 175.659 175.800 0.010 0.000 1.125 2133 F CA -0.551 57.459 58.000 0.016 0.000 0.983 2133 F CB 1.924 40.936 39.000 0.020 0.000 1.198 2133 F HN 0.688 nan 8.300 nan 0.000 0.436 2134 D N 0.000 120.478 120.400 0.130 0.000 6.856 2134 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 2134 D CA 0.000 54.048 54.000 0.079 0.000 0.868 2134 D CB 0.000 40.828 40.800 0.046 0.000 0.688 2134 D HN 0.000 nan 8.370 nan 0.000 0.683