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 1w6q_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN HLNLEAINYM 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 0.000 177.617 177.584 0.055 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 0.037 0.000 0.831 2002 C N -0.375 118.962 119.300 0.062 0.000 2.560 2002 C HA 0.751 5.211 4.460 -0.000 0.000 0.334 2002 C C 1.727 176.755 174.990 0.064 0.000 1.404 2002 C CA 0.732 59.795 59.018 0.075 0.000 2.410 2002 C CB 0.740 28.531 27.740 0.085 0.000 2.268 2002 C HN 0.881 nan 8.230 nan 0.000 0.673 2003 G N -0.763 108.080 108.800 0.072 0.000 3.119 2003 G HA2 0.538 4.498 3.960 -0.000 0.000 0.206 2003 G HA3 0.538 4.498 3.960 -0.000 0.000 0.206 2003 G C -0.720 174.207 174.900 0.045 0.000 1.313 2003 G CA -0.588 44.543 45.100 0.053 0.000 1.010 2003 G HN 0.698 nan 8.290 nan 0.000 0.578 2004 L N -0.171 121.071 121.223 0.031 0.000 2.573 2004 L HA 0.346 4.686 4.340 -0.000 0.000 0.290 2004 L C -0.375 176.503 176.870 0.014 0.000 1.247 2004 L CA 0.568 55.422 54.840 0.024 0.000 0.876 2004 L CB 0.603 42.673 42.059 0.019 0.000 1.123 2004 L HN 0.130 nan 8.230 nan 0.000 0.505 2005 V N 5.061 124.979 119.914 0.007 0.000 2.569 2005 V HA 0.806 4.926 4.120 -0.000 0.000 0.301 2005 V C -0.295 175.793 176.094 -0.011 0.000 1.044 2005 V CA -0.117 62.164 62.300 -0.032 0.000 0.874 2005 V CB 1.309 33.151 31.823 0.031 0.000 1.002 2005 V HN 1.062 nan 8.190 nan 0.000 0.424 2006 A N 3.693 126.481 122.820 -0.054 0.000 2.374 2006 A HA 0.969 5.289 4.320 -0.000 0.000 0.305 2006 A C -0.184 177.415 177.584 0.025 0.000 1.053 2006 A CA -0.336 51.708 52.037 0.011 0.000 0.726 2006 A CB 1.906 20.945 19.000 0.065 0.000 1.229 2006 A HN 1.043 nan 8.150 nan 0.000 0.431 2007 S N 1.000 116.737 115.700 0.062 0.000 2.677 2007 S HA 0.664 5.134 4.470 -0.000 0.000 0.304 2007 S C 0.101 174.714 174.600 0.022 0.000 1.108 2007 S CA -0.402 57.860 58.200 0.103 0.000 0.944 2007 S CB 0.891 64.180 63.200 0.149 0.000 1.127 2007 S HN 0.945 nan 8.310 nan 0.000 0.511 2008 N N -0.419 118.296 118.700 0.026 0.000 2.776 2008 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 2008 N C 0.584 176.050 175.510 -0.073 0.000 1.111 2008 N CA 0.625 53.665 53.050 -0.018 0.000 0.711 2008 N CB -1.449 37.019 38.487 -0.032 0.000 1.065 2008 N HN 0.557 nan 8.380 nan 0.000 0.556 2009 L N 0.090 121.278 121.223 -0.059 0.000 2.083 2009 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 2009 L C 1.314 178.136 176.870 -0.080 0.000 1.083 2009 L CA 1.386 56.145 54.840 -0.134 0.000 0.752 2009 L CB -0.403 41.658 42.059 0.004 0.000 0.899 2009 L HN 0.465 nan 8.230 nan 0.000 0.433 2010 N N 0.152 118.851 118.700 -0.001 0.000 2.727 2010 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 2010 N C -0.371 175.184 175.510 0.075 0.000 1.048 2010 N CA 0.222 53.291 53.050 0.031 0.000 0.714 2010 N CB -1.239 37.247 38.487 -0.001 0.000 0.959 2010 N HN 0.173 nan 8.380 nan 0.000 0.544 2011 L N 0.704 122.007 121.223 0.133 0.000 2.369 2011 L HA 0.265 4.605 4.340 -0.000 0.000 0.279 2011 L C 0.436 177.475 176.870 0.283 0.000 1.108 2011 L CA 0.174 55.139 54.840 0.209 0.000 0.852 2011 L CB 0.309 42.532 42.059 0.273 0.000 1.169 2011 L HN 0.101 nan 8.230 nan 0.000 0.452 2012 K N 5.661 126.157 120.400 0.160 0.000 2.090 2012 K HA 0.462 4.782 4.320 -0.000 0.000 0.249 2012 K C -2.361 174.128 176.600 -0.185 0.000 0.995 2012 K CA -1.770 54.564 56.287 0.079 0.000 0.914 2012 K CB 0.194 32.705 32.500 0.018 0.000 1.057 2012 K HN 0.383 nan 8.250 nan 0.000 0.462 2013 P HA -0.096 nan 4.420 nan 0.000 0.265 2013 P C 0.574 177.607 177.300 -0.446 0.000 1.187 2013 P CA 1.108 63.673 63.100 -0.893 0.000 0.766 2013 P CB 0.463 31.813 31.700 -0.583 0.000 0.820 2014 G N 1.667 110.219 108.800 -0.414 0.000 2.284 2014 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.247 2014 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.247 2014 G C 0.133 174.955 174.900 -0.129 0.000 1.012 2014 G CA -0.168 44.808 45.100 -0.206 0.000 0.618 2014 G HN 0.557 nan 8.290 nan 0.000 0.521 2015 E N 0.112 120.242 120.200 -0.116 0.000 2.373 2015 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 2015 E C 0.062 176.670 176.600 0.014 0.000 1.032 2015 E CA -0.101 56.286 56.400 -0.022 0.000 0.889 2015 E CB 1.247 30.962 29.700 0.026 0.000 0.984 2015 E HN 0.314 nan 8.360 nan 0.000 0.425 2016 C N 4.476 123.788 119.300 0.019 0.000 2.295 2016 C HA 0.447 4.906 4.460 -0.000 0.000 0.331 2016 C C -0.784 174.221 174.990 0.024 0.000 1.280 2016 C CA -0.675 58.351 59.018 0.013 0.000 1.746 2016 C CB -0.456 27.274 27.740 -0.016 0.000 2.328 2016 C HN 0.568 nan 8.230 nan 0.000 0.521 2017 L N 7.387 128.623 121.223 0.022 0.000 2.280 2017 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 2017 L C -0.162 176.663 176.870 -0.076 0.000 1.023 2017 L CA 0.231 55.062 54.840 -0.014 0.000 0.819 2017 L CB 0.414 42.505 42.059 0.052 0.000 1.212 2017 L HN 0.687 nan 8.230 nan 0.000 0.420 2018 R N 4.303 124.719 120.500 -0.140 0.000 2.387 2018 R HA 0.749 5.089 4.340 -0.000 0.000 0.314 2018 R C -1.367 174.858 176.300 -0.124 0.000 0.958 2018 R CA -0.848 55.186 56.100 -0.110 0.000 0.846 2018 R CB 2.051 32.293 30.300 -0.097 0.000 1.147 2018 R HN 0.432 nan 8.270 nan 0.000 0.447 2019 V N 3.505 123.395 119.914 -0.041 0.000 2.483 2019 V HA 0.421 4.541 4.120 -0.000 0.000 0.297 2019 V C -0.179 175.971 176.094 0.094 0.000 1.027 2019 V CA -0.807 61.499 62.300 0.011 0.000 0.855 2019 V CB 1.734 33.609 31.823 0.086 0.000 0.995 2019 V HN 0.642 nan 8.190 nan 0.000 0.424 2020 R N 2.489 123.002 120.500 0.022 0.000 2.445 2020 R HA 0.792 5.132 4.340 -0.000 0.000 0.308 2020 R C -0.150 176.056 176.300 -0.156 0.000 0.961 2020 R CA -0.156 55.957 56.100 0.022 0.000 0.862 2020 R CB 2.033 32.319 30.300 -0.024 0.000 1.144 2020 R HN 0.941 nan 8.270 nan 0.000 0.447 2021 G N 1.878 110.502 108.800 -0.294 0.000 2.682 2021 G HA2 0.278 4.238 3.960 -0.000 0.000 0.290 2021 G HA3 0.278 4.238 3.960 -0.000 0.000 0.290 2021 G C -1.517 173.011 174.900 -0.621 0.000 1.425 2021 G CA -0.606 43.911 45.100 -0.972 0.000 0.807 2021 G HN 0.516 nan 8.290 nan 0.000 0.482 2022 E N 0.096 119.945 120.200 -0.586 0.000 2.109 2022 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 2022 E C -0.449 176.077 176.600 -0.125 0.000 0.954 2022 E CA -0.501 55.761 56.400 -0.231 0.000 0.779 2022 E CB 2.262 31.859 29.700 -0.172 0.000 1.093 2022 E HN 0.190 nan 8.360 nan 0.000 0.401 2023 V N 3.128 123.093 119.914 0.084 0.000 2.470 2023 V HA 0.164 4.284 4.120 -0.000 0.000 0.276 2023 V C 0.669 176.769 176.094 0.010 0.000 1.040 2023 V CA -0.501 61.887 62.300 0.148 0.000 1.008 2023 V CB 0.696 32.687 31.823 0.279 0.000 0.990 2023 V HN 0.772 nan 8.190 nan 0.000 0.477 2024 A N 7.363 130.161 122.820 -0.036 0.000 2.555 2024 A HA 0.256 4.576 4.320 -0.000 0.000 0.233 2024 A C -1.031 176.490 177.584 -0.105 0.000 1.060 2024 A CA -0.567 51.428 52.037 -0.069 0.000 0.759 2024 A CB -0.228 18.734 19.000 -0.063 0.000 0.995 2024 A HN 0.732 nan 8.150 nan 0.000 0.506 2025 P HA -0.134 nan 4.420 nan 0.000 0.216 2025 P C 0.380 177.625 177.300 -0.092 0.000 1.150 2025 P CA 1.813 64.875 63.100 -0.063 0.000 0.837 2025 P CB 0.103 31.780 31.700 -0.038 0.000 0.786 2026 D N -1.905 118.436 120.400 -0.099 0.000 2.643 2026 D HA 0.213 4.853 4.640 -0.000 0.000 0.244 2026 D C -0.002 176.208 176.300 -0.150 0.000 1.257 2026 D CA -0.696 53.242 54.000 -0.103 0.000 0.831 2026 D CB -0.667 40.097 40.800 -0.060 0.000 1.043 2026 D HN -0.051 nan 8.370 nan 0.000 0.488 2027 A N 0.794 123.456 122.820 -0.264 0.000 2.565 2027 A HA 0.073 4.393 4.320 -0.000 0.000 0.237 2027 A C 1.113 178.521 177.584 -0.293 0.000 1.053 2027 A CA 0.094 51.931 52.037 -0.333 0.000 0.755 2027 A CB 0.503 19.134 19.000 -0.614 0.000 0.980 2027 A HN 0.236 nan 8.150 nan 0.000 0.506 2028 K N 0.372 120.743 120.400 -0.050 0.000 2.365 2028 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 2028 K C 0.134 176.881 176.600 0.245 0.000 1.079 2028 K CA 1.026 57.353 56.287 0.067 0.000 0.979 2028 K CB 0.287 32.785 32.500 -0.003 0.000 0.929 2028 K HN 1.015 nan 8.250 nan 0.000 0.523 2029 S N -0.139 115.738 115.700 0.295 0.000 2.710 2029 S HA 0.400 4.870 4.470 -0.000 0.000 0.274 2029 S C -1.593 173.168 174.600 0.268 0.000 1.029 2029 S CA -1.220 57.138 58.200 0.262 0.000 0.864 2029 S CB 0.324 63.532 63.200 0.012 0.000 1.103 2029 S HN 0.178 nan 8.310 nan 0.000 0.460 2030 F N -0.624 119.352 119.950 0.042 0.000 2.686 2030 F HA 0.935 5.462 4.527 0.000 0.000 0.311 2030 F C -1.867 173.872 175.800 -0.102 0.000 1.128 2030 F CA -1.111 56.895 58.000 0.009 0.000 0.946 2030 F CB 1.063 40.095 39.000 0.053 0.000 1.336 2030 F HN 0.600 nan 8.300 nan 0.000 0.457 2031 V N 2.536 122.612 119.914 0.270 0.000 2.841 2031 V HA 0.556 4.675 4.120 -0.000 0.000 0.310 2031 V C -0.992 175.261 176.094 0.265 0.000 1.090 2031 V CA -0.810 61.552 62.300 0.103 0.000 0.930 2031 V CB 2.120 34.019 31.823 0.126 0.000 1.014 2031 V HN 0.839 nan 8.190 nan 0.000 0.425 2032 L N 4.117 125.479 121.223 0.231 0.000 2.372 2032 L HA 0.593 4.933 4.340 -0.000 0.000 0.274 2032 L C -0.806 176.190 176.870 0.211 0.000 0.988 2032 L CA -0.497 54.493 54.840 0.249 0.000 0.833 2032 L CB 1.952 44.185 42.059 0.290 0.000 1.236 2032 L HN 0.587 nan 8.230 nan 0.000 0.410 2033 N N 4.952 123.765 118.700 0.188 0.000 2.372 2033 N HA 0.678 5.418 4.740 -0.000 0.000 0.291 2033 N C -1.040 174.549 175.510 0.132 0.000 1.024 2033 N CA -0.347 52.840 53.050 0.227 0.000 0.873 2033 N CB 2.654 41.326 38.487 0.309 0.000 1.206 2033 N HN 0.414 nan 8.380 nan 0.000 0.486 2034 L N 0.813 122.131 121.223 0.158 0.000 2.381 2034 L HA 0.845 5.185 4.340 -0.000 0.000 0.268 2034 L C 0.789 177.753 176.870 0.157 0.000 0.997 2034 L CA -0.627 54.284 54.840 0.119 0.000 0.818 2034 L CB 2.177 44.270 42.059 0.057 0.000 1.310 2034 L HN 0.694 nan 8.230 nan 0.000 0.416 2035 G N 1.378 110.288 108.800 0.183 0.000 2.452 2035 G HA2 0.029 3.989 3.960 -0.000 0.000 0.224 2035 G HA3 0.029 3.989 3.960 -0.000 0.000 0.224 2035 G C -0.379 174.592 174.900 0.118 0.000 1.208 2035 G CA 0.074 45.243 45.100 0.115 0.000 0.946 2035 G HN 0.535 nan 8.290 nan 0.000 0.481 2036 K N -0.014 120.404 120.400 0.030 0.000 2.168 2036 K HA 0.273 4.593 4.320 -0.000 0.000 0.201 2036 K C 0.438 176.961 176.600 -0.128 0.000 1.049 2036 K CA 1.924 58.201 56.287 -0.016 0.000 0.974 2036 K CB 0.114 32.584 32.500 -0.049 0.000 0.792 2036 K HN 0.650 nan 8.250 nan 0.000 0.463 2037 D N -1.985 118.208 120.400 -0.346 0.000 2.970 2037 D HA -0.034 4.606 4.640 -0.000 0.000 0.344 2037 D C 0.291 176.048 176.300 -0.906 0.000 1.365 2037 D CA -0.159 53.333 54.000 -0.847 0.000 0.910 2037 D CB 0.451 40.982 40.800 -0.449 0.000 1.445 2037 D HN -0.088 nan 8.370 nan 0.000 0.532 2038 S N -1.337 113.900 115.700 -0.771 0.000 2.489 2038 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 2038 S C 0.741 175.211 174.600 -0.216 0.000 0.995 2038 S CA 0.433 58.424 58.200 -0.348 0.000 0.934 2038 S CB -0.523 62.589 63.200 -0.148 0.000 0.771 2038 S HN 0.443 nan 8.310 nan 0.000 0.522 2039 N N 1.979 120.532 118.700 -0.245 0.000 2.254 2039 N HA 0.169 4.909 4.740 -0.000 0.000 0.190 2039 N C -0.682 174.696 175.510 -0.220 0.000 1.107 2039 N CA 0.144 53.060 53.050 -0.224 0.000 0.869 2039 N CB 0.159 38.541 38.487 -0.175 0.000 0.983 2039 N HN 0.447 nan 8.380 nan 0.000 0.487 2040 N N 1.009 119.594 118.700 -0.192 0.000 2.648 2040 N HA 0.273 5.013 4.740 -0.000 0.000 0.261 2040 N C -1.145 174.324 175.510 -0.069 0.000 1.138 2040 N CA -0.130 52.843 53.050 -0.130 0.000 0.804 2040 N CB 1.844 40.268 38.487 -0.104 0.000 1.237 2040 N HN -0.023 nan 8.380 nan 0.000 0.532 2041 L N 1.126 122.321 121.223 -0.046 0.000 2.313 2041 L HA 0.428 4.768 4.340 -0.000 0.000 0.283 2041 L C 1.619 178.552 176.870 0.105 0.000 1.013 2041 L CA -0.913 53.962 54.840 0.059 0.000 0.816 2041 L CB 1.648 43.762 42.059 0.091 0.000 1.236 2041 L HN 0.543 nan 8.230 nan 0.000 0.419 2042 C N 1.423 120.786 119.300 0.106 0.000 2.594 2042 C HA 0.445 4.905 4.460 -0.000 0.000 0.265 2042 C C 0.271 175.409 174.990 0.247 0.000 1.351 2042 C CA -0.284 58.822 59.018 0.146 0.000 1.744 2042 C CB -0.695 27.049 27.740 0.006 0.000 1.890 2042 C HN 0.645 nan 8.230 nan 0.000 0.551 2043 L N 0.410 121.740 121.223 0.179 0.000 2.614 2043 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 2043 L C -1.269 175.715 176.870 0.191 0.000 0.940 2043 L CA -0.380 54.527 54.840 0.111 0.000 0.903 2043 L CB 1.090 43.182 42.059 0.054 0.000 1.306 2043 L HN 0.372 nan 8.230 nan 0.000 0.410 2044 H N 4.898 124.019 119.070 0.085 0.000 2.643 2044 H HA 0.415 4.971 4.556 -0.000 0.000 0.259 2044 H C -1.661 173.722 175.328 0.092 0.000 1.298 2044 H CA -0.480 55.671 56.048 0.173 0.000 1.301 2044 H CB 0.366 30.344 29.762 0.359 0.000 1.422 2044 H HN 0.472 nan 8.280 nan 0.000 0.521 2045 F N 4.624 124.398 119.950 -0.295 0.000 2.421 2045 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 2045 F C -0.027 175.470 175.800 -0.506 0.000 1.115 2045 F CA -0.202 57.611 58.000 -0.312 0.000 1.160 2045 F CB 0.284 39.210 39.000 -0.123 0.000 1.123 2045 F HN 0.719 nan 8.300 nan 0.000 0.508 2046 N N 7.741 125.850 118.700 -0.984 0.000 2.752 2046 N HA 0.292 5.032 4.740 -0.000 0.000 0.260 2046 N C -2.957 171.996 175.510 -0.928 0.000 1.562 2046 N CA -1.853 50.673 53.050 -0.873 0.000 0.788 2046 N CB 0.841 38.944 38.487 -0.641 0.000 1.192 2046 N HN 0.134 nan 8.380 nan 0.000 0.503 2047 P HA 0.043 nan 4.420 nan 0.000 0.262 2047 P C -0.915 175.920 177.300 -0.775 0.000 1.199 2047 P CA 0.406 62.833 63.100 -1.123 0.000 0.763 2047 P CB 0.393 31.032 31.700 -1.768 0.000 0.790 2048 R N 2.995 123.249 120.500 -0.410 0.000 2.343 2048 R HA 0.375 4.715 4.340 -0.000 0.000 0.320 2048 R C 0.485 176.529 176.300 -0.427 0.000 0.956 2048 R CA -0.492 55.426 56.100 -0.304 0.000 0.836 2048 R CB 0.763 30.933 30.300 -0.217 0.000 1.151 2048 R HN 0.346 nan 8.270 nan 0.000 0.450 2049 F N 1.156 121.039 119.950 -0.112 0.000 2.262 2049 F HA 0.044 4.571 4.527 -0.000 0.000 0.292 2049 F C 0.730 176.402 175.800 -0.214 0.000 1.081 2049 F CA 0.175 58.074 58.000 -0.168 0.000 1.355 2049 F CB 0.251 39.270 39.000 0.031 0.000 1.069 2049 F HN 0.556 nan 8.300 nan 0.000 0.506 2050 N N -1.069 117.666 118.700 0.059 0.000 4.101 2050 N HA 0.428 5.168 4.740 -0.000 0.000 0.182 2050 N C -0.765 174.713 175.510 -0.053 0.000 1.306 2050 N CA 0.380 53.412 53.050 -0.029 0.000 0.883 2050 N CB 0.440 38.922 38.487 -0.009 0.000 1.686 2050 N HN 0.073 nan 8.380 nan 0.000 0.801 2051 A N 1.620 124.365 122.820 -0.126 0.000 1.609 2051 A HA 0.233 4.552 4.320 -0.000 0.000 0.215 2051 A C -0.107 177.264 177.584 -0.354 0.000 1.796 2051 A CA -0.074 51.806 52.037 -0.261 0.000 1.303 2051 A CB 0.254 19.031 19.000 -0.371 0.000 1.240 2051 A HN 0.579 nan 8.150 nan 0.000 0.429 2052 H N 0.232 119.268 119.070 -0.057 0.000 2.476 2052 H HA 0.411 4.967 4.556 -0.000 0.000 0.256 2052 H C 1.388 176.676 175.328 -0.067 0.000 1.321 2052 H CA 0.295 56.306 56.048 -0.062 0.000 1.056 2052 H CB 0.147 29.862 29.762 -0.078 0.000 1.643 2052 H HN 0.867 nan 8.280 nan 0.000 0.541 2053 G N 0.794 109.601 108.800 0.012 0.000 2.328 2053 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 2053 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 2053 G C 0.276 175.151 174.900 -0.042 0.000 1.014 2053 G CA 0.260 45.352 45.100 -0.014 0.000 0.620 2053 G HN 0.423 nan 8.290 nan 0.000 0.530 2054 D N 1.332 121.704 120.400 -0.046 0.000 2.341 2054 D HA 0.587 5.227 4.640 -0.000 0.000 0.245 2054 D C 0.419 176.637 176.300 -0.138 0.000 1.106 2054 D CA 1.033 54.977 54.000 -0.094 0.000 0.905 2054 D CB 1.469 42.212 40.800 -0.095 0.000 1.202 2054 D HN 0.783 nan 8.370 nan 0.000 0.426 2055 A N 2.093 124.801 122.820 -0.186 0.000 2.343 2055 A HA 0.406 4.726 4.320 -0.000 0.000 0.308 2055 A C -0.141 177.184 177.584 -0.432 0.000 1.092 2055 A CA -0.791 51.103 52.037 -0.239 0.000 0.751 2055 A CB 0.443 19.345 19.000 -0.165 0.000 1.203 2055 A HN 0.575 nan 8.150 nan 0.000 0.452 2056 N N 0.607 118.883 118.700 -0.708 0.000 2.684 2056 N HA -0.150 4.590 4.740 -0.000 0.000 0.284 2056 N C -0.354 174.361 175.510 -1.324 0.000 1.067 2056 N CA 1.898 53.942 53.050 -1.676 0.000 0.791 2056 N CB -0.456 37.375 38.487 -1.093 0.000 0.934 2056 N HN 0.931 nan 8.380 nan 0.000 0.566 2057 T N 0.116 114.128 114.554 -0.903 0.000 3.041 2057 T HA 0.549 4.899 4.350 -0.000 0.000 0.321 2057 T C -0.719 173.921 174.700 -0.099 0.000 1.184 2057 T CA -0.787 61.150 62.100 -0.271 0.000 1.050 2057 T CB 0.796 69.522 68.868 -0.237 0.000 1.159 2057 T HN 0.197 nan 8.240 nan 0.000 0.469 2058 I N 4.611 125.161 120.570 -0.033 0.000 2.312 2058 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 2058 I C -0.214 175.749 176.117 -0.257 0.000 1.031 2058 I CA -0.764 60.402 61.300 -0.223 0.000 1.293 2058 I CB 1.458 39.341 38.000 -0.194 0.000 1.403 2058 I HN 0.363 nan 8.210 nan 0.000 0.484 2059 V N 6.361 126.081 119.914 -0.322 0.000 2.398 2059 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 2059 V C -0.176 175.765 176.094 -0.256 0.000 1.026 2059 V CA -0.404 61.757 62.300 -0.231 0.000 0.868 2059 V CB 1.499 33.206 31.823 -0.193 0.000 0.982 2059 V HN 0.797 nan 8.190 nan 0.000 0.443 2060 C N 4.601 123.822 119.300 -0.132 0.000 2.634 2060 C HA 0.820 5.279 4.460 -0.000 0.000 0.313 2060 C C 0.087 175.063 174.990 -0.023 0.000 1.198 2060 C CA -0.489 58.430 59.018 -0.165 0.000 1.605 2060 C CB 1.782 29.384 27.740 -0.231 0.000 2.196 2060 C HN 0.979 nan 8.230 nan 0.000 0.486 2061 N N -0.180 118.498 118.700 -0.036 0.000 3.339 2061 N HA 0.573 5.312 4.740 -0.000 0.000 0.275 2061 N C -1.392 174.391 175.510 0.454 0.000 1.514 2061 N CA -0.096 53.168 53.050 0.357 0.000 0.879 2061 N CB 2.043 40.757 38.487 0.379 0.000 1.557 2061 N HN 0.852 nan 8.380 nan 0.000 0.524 2062 S N -0.458 115.619 115.700 0.628 0.000 2.661 2062 S HA 0.726 5.196 4.470 -0.000 0.000 0.285 2062 S C -1.216 173.546 174.600 0.269 0.000 1.138 2062 S CA -0.740 57.751 58.200 0.486 0.000 0.855 2062 S CB 2.677 66.231 63.200 0.590 0.000 1.136 2062 S HN 0.589 nan 8.310 nan 0.000 0.484 2063 K N 0.506 120.892 120.400 -0.024 0.000 2.541 2063 K HA 0.431 4.751 4.320 -0.000 0.000 0.250 2063 K C -2.299 174.190 176.600 -0.184 0.000 0.950 2063 K CA -0.319 55.764 56.287 -0.341 0.000 0.805 2063 K CB 1.524 33.479 32.500 -0.908 0.000 1.166 2063 K HN 0.692 nan 8.250 nan 0.000 0.430 2064 D N 3.079 123.393 120.400 -0.142 0.000 2.471 2064 D HA 0.325 4.965 4.640 -0.000 0.000 0.245 2064 D C 0.359 176.594 176.300 -0.110 0.000 1.116 2064 D CA 0.446 54.393 54.000 -0.089 0.000 0.853 2064 D CB 1.332 42.111 40.800 -0.035 0.000 1.123 2064 D HN 0.791 nan 8.370 nan 0.000 0.540 2065 G N 2.788 111.521 108.800 -0.112 0.000 2.273 2065 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.280 2065 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.280 2065 G C 1.087 175.910 174.900 -0.129 0.000 1.047 2065 G CA 0.696 45.734 45.100 -0.103 0.000 0.869 2065 G HN 1.539 nan 8.290 nan 0.000 0.502 2066 G N -2.129 106.556 108.800 -0.192 0.000 2.199 2066 G HA2 0.177 4.136 3.960 -0.000 0.000 0.254 2066 G HA3 0.177 4.136 3.960 -0.000 0.000 0.254 2066 G C 0.696 175.433 174.900 -0.271 0.000 0.982 2066 G CA 1.213 46.175 45.100 -0.230 0.000 0.632 2066 G HN 2.346 nan 8.290 nan 0.000 0.529 2067 A N -0.134 122.554 122.820 -0.219 0.000 2.260 2067 A HA 0.614 4.934 4.320 -0.000 0.000 0.308 2067 A C 0.024 177.509 177.584 -0.165 0.000 1.254 2067 A CA -0.472 51.476 52.037 -0.148 0.000 0.874 2067 A CB 0.301 19.264 19.000 -0.061 0.000 1.153 2067 A HN 0.518 nan 8.150 nan 0.000 0.527 2068 W N 2.252 123.537 121.300 -0.024 0.000 2.210 2068 W HA 0.419 5.079 4.660 -0.000 0.000 0.330 2068 W C 1.094 177.608 176.519 -0.009 0.000 1.334 2068 W CA 0.808 58.141 57.345 -0.020 0.000 1.227 2068 W CB 1.026 30.461 29.460 -0.041 0.000 1.178 2068 W HN 0.927 nan 8.180 nan 0.000 0.560 2069 G N 0.653 109.643 108.800 0.317 0.000 2.531 2069 G HA2 0.324 4.284 3.960 -0.000 0.000 0.253 2069 G HA3 0.324 4.284 3.960 -0.000 0.000 0.253 2069 G C -0.463 174.533 174.900 0.159 0.000 1.439 2069 G CA -0.622 44.570 45.100 0.153 0.000 1.056 2069 G HN 0.380 nan 8.290 nan 0.000 0.555 2070 T N -0.801 113.807 114.554 0.091 0.000 2.737 2070 T HA 0.285 4.634 4.350 -0.000 0.000 0.296 2070 T C 0.325 175.127 174.700 0.170 0.000 0.922 2070 T CA -0.239 61.918 62.100 0.095 0.000 1.079 2070 T CB 0.437 69.335 68.868 0.049 0.000 0.892 2070 T HN 0.469 nan 8.240 nan 0.000 0.514 2071 E N 3.011 123.285 120.200 0.125 0.000 2.458 2071 E HA 0.090 4.439 4.350 -0.000 0.000 0.264 2071 E C -0.186 176.506 176.600 0.153 0.000 1.097 2071 E CA 0.133 56.606 56.400 0.122 0.000 0.973 2071 E CB 0.463 30.171 29.700 0.013 0.000 0.963 2071 E HN 0.777 nan 8.360 nan 0.000 0.451 2072 Q N 1.767 121.665 119.800 0.164 0.000 2.295 2072 Q HA 0.343 4.683 4.340 -0.000 0.000 0.268 2072 Q C -1.565 174.472 176.000 0.063 0.000 1.010 2072 Q CA -0.636 55.266 55.803 0.165 0.000 0.856 2072 Q CB 1.305 30.258 28.738 0.358 0.000 1.349 2072 Q HN 0.439 nan 8.270 nan 0.000 0.412 2073 R N 1.662 122.169 120.500 0.012 0.000 2.740 2073 R HA 0.486 4.826 4.340 -0.000 0.000 0.282 2073 R C -0.889 175.364 176.300 -0.079 0.000 0.969 2073 R CA -0.926 55.139 56.100 -0.058 0.000 0.918 2073 R CB 1.711 31.972 30.300 -0.064 0.000 1.175 2073 R HN 0.504 nan 8.270 nan 0.000 0.464 2074 E N 0.586 120.700 120.200 -0.144 0.000 2.212 2074 E HA 0.295 4.645 4.350 -0.000 0.000 0.270 2074 E C 0.189 176.719 176.600 -0.117 0.000 0.956 2074 E CA -0.371 55.939 56.400 -0.151 0.000 0.825 2074 E CB 1.976 31.506 29.700 -0.284 0.000 1.167 2074 E HN 0.728 nan 8.360 nan 0.000 0.400 2075 A N 2.488 125.249 122.820 -0.098 0.000 1.840 2075 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 2075 A C 1.221 178.722 177.584 -0.137 0.000 1.198 2075 A CA 1.278 53.256 52.037 -0.097 0.000 0.608 2075 A CB -0.890 18.072 19.000 -0.064 0.000 0.839 2075 A HN 0.474 nan 8.150 nan 0.000 0.443 2076 V N -4.071 115.683 119.914 -0.266 0.000 3.332 2076 V HA 0.377 4.497 4.120 -0.000 0.000 0.305 2076 V C 0.022 176.026 176.094 -0.150 0.000 1.114 2076 V CA 0.367 62.467 62.300 -0.334 0.000 1.194 2076 V CB 0.562 31.891 31.823 -0.823 0.000 1.027 2076 V HN 0.580 nan 8.190 nan 0.000 0.492 2077 F N 4.704 124.494 119.950 -0.267 0.000 3.159 2077 F HA 0.506 5.033 4.527 -0.000 0.000 0.394 2077 F C -2.320 173.395 175.800 -0.142 0.000 1.214 2077 F CA -1.369 56.535 58.000 -0.159 0.000 1.241 2077 F CB 1.653 40.574 39.000 -0.132 0.000 2.238 2077 F HN 0.562 nan 8.300 nan 0.000 0.658 2078 P HA 0.212 nan 4.420 nan 0.000 0.220 2078 P C -1.168 175.703 177.300 -0.715 0.000 1.778 2078 P CA 0.300 63.133 63.100 -0.444 0.000 0.912 2078 P CB -0.505 30.959 31.700 -0.395 0.000 1.861 2079 F N -0.020 119.738 119.950 -0.319 0.000 2.547 2079 F HA 0.393 4.920 4.527 -0.000 0.000 0.316 2079 F C 0.358 176.270 175.800 0.186 0.000 1.121 2079 F CA -0.587 57.310 58.000 -0.172 0.000 0.911 2079 F CB 2.408 41.070 39.000 -0.564 0.000 1.179 2079 F HN -0.111 nan 8.300 nan 0.000 0.443 2080 Q N 4.275 124.348 119.800 0.454 0.000 2.333 2080 Q HA 0.438 4.777 4.340 -0.000 0.000 0.268 2080 Q C -2.625 173.579 176.000 0.341 0.000 1.007 2080 Q CA -2.264 53.772 55.803 0.389 0.000 0.810 2080 Q CB 2.237 31.108 28.738 0.222 0.000 1.264 2080 Q HN 0.235 nan 8.270 nan 0.000 0.452 2081 P HA -0.038 nan 4.420 nan 0.000 0.267 2081 P C 0.576 177.893 177.300 0.029 0.000 1.200 2081 P CA 0.851 63.937 63.100 -0.024 0.000 0.772 2081 P CB 0.479 32.096 31.700 -0.139 0.000 0.855 2082 G N 0.719 109.517 108.800 -0.004 0.000 2.143 2082 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 2082 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 2082 G C 0.145 175.071 174.900 0.044 0.000 0.991 2082 G CA 0.124 45.231 45.100 0.012 0.000 0.689 2082 G HN 0.591 nan 8.290 nan 0.000 0.522 2083 S N -1.685 114.066 115.700 0.085 0.000 2.634 2083 S HA 0.731 5.201 4.470 -0.000 0.000 0.296 2083 S C 0.079 174.750 174.600 0.119 0.000 1.104 2083 S CA -0.592 57.668 58.200 0.100 0.000 0.920 2083 S CB 2.674 65.954 63.200 0.132 0.000 1.111 2083 S HN 0.663 nan 8.310 nan 0.000 0.493 2084 V N 1.580 121.551 119.914 0.095 0.000 2.546 2084 V HA 0.730 4.850 4.120 -0.000 0.000 0.284 2084 V C 0.230 176.428 176.094 0.172 0.000 1.050 2084 V CA -0.182 62.172 62.300 0.091 0.000 0.981 2084 V CB 0.840 32.684 31.823 0.036 0.000 0.990 2084 V HN 1.001 nan 8.190 nan 0.000 0.474 2085 A N 4.134 127.116 122.820 0.270 0.000 2.475 2085 A HA 0.812 5.132 4.320 -0.000 0.000 0.301 2085 A C -0.739 177.059 177.584 0.357 0.000 1.059 2085 A CA -0.651 51.605 52.037 0.363 0.000 0.710 2085 A CB 1.710 21.078 19.000 0.613 0.000 1.288 2085 A HN 0.807 nan 8.150 nan 0.000 0.408 2086 E N 0.615 120.966 120.200 0.253 0.000 2.266 2086 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 2086 E C -1.344 175.354 176.600 0.163 0.000 0.879 2086 E CA -0.722 55.792 56.400 0.189 0.000 0.762 2086 E CB 2.050 31.801 29.700 0.086 0.000 1.199 2086 E HN 0.974 nan 8.360 nan 0.000 0.422 2087 V N 0.639 120.628 119.914 0.124 0.000 2.709 2087 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 2087 V C -0.950 175.117 176.094 -0.045 0.000 1.062 2087 V CA -0.809 61.506 62.300 0.025 0.000 0.901 2087 V CB 1.253 33.059 31.823 -0.029 0.000 1.003 2087 V HN 0.780 nan 8.190 nan 0.000 0.425 2088 C N 5.681 124.926 119.300 -0.092 0.000 2.369 2088 C HA 0.788 5.248 4.460 -0.000 0.000 0.322 2088 C C -0.096 174.817 174.990 -0.129 0.000 1.258 2088 C CA -0.467 58.496 59.018 -0.091 0.000 1.487 2088 C CB 0.108 27.805 27.740 -0.071 0.000 2.165 2088 C HN 0.871 nan 8.230 nan 0.000 0.483 2089 I N 2.362 122.874 120.570 -0.096 0.000 2.509 2089 I HA 0.684 4.854 4.170 -0.000 0.000 0.293 2089 I C 0.146 176.268 176.117 0.009 0.000 1.020 2089 I CA 0.153 61.404 61.300 -0.082 0.000 1.088 2089 I CB 2.266 40.213 38.000 -0.088 0.000 1.267 2089 I HN 0.644 nan 8.210 nan 0.000 0.430 2090 T N 4.876 119.450 114.554 0.034 0.000 2.787 2090 T HA 0.827 5.177 4.350 -0.000 0.000 0.297 2090 T C -1.661 173.166 174.700 0.211 0.000 1.221 2090 T CA -0.426 61.733 62.100 0.098 0.000 1.006 2090 T CB 1.597 70.456 68.868 -0.016 0.000 1.328 2090 T HN 0.481 nan 8.240 nan 0.000 0.509 2091 F N 0.403 120.340 119.950 -0.021 0.000 2.741 2091 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 2091 F C -1.762 174.034 175.800 -0.007 0.000 1.149 2091 F CA -1.105 56.888 58.000 -0.011 0.000 0.930 2091 F CB 0.611 39.617 39.000 0.011 0.000 1.312 2091 F HN 0.701 nan 8.300 nan 0.000 0.450 2092 D N -0.759 119.648 120.400 0.012 0.000 2.732 2092 D HA 0.218 4.858 4.640 -0.000 0.000 0.292 2092 D C 0.382 176.764 176.300 0.137 0.000 1.135 2092 D CA -0.575 53.382 54.000 -0.072 0.000 1.071 2092 D CB 1.007 41.769 40.800 -0.063 0.000 1.457 2092 D HN 0.748 nan 8.370 nan 0.000 0.547 2093 Q N -0.786 119.061 119.800 0.079 0.000 2.181 2093 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 2093 Q C 1.463 177.509 176.000 0.076 0.000 0.980 2093 Q CA 2.005 57.869 55.803 0.102 0.000 0.862 2093 Q CB -0.210 28.561 28.738 0.055 0.000 0.905 2093 Q HN 0.583 nan 8.270 nan 0.000 0.429 2094 A N -0.139 122.709 122.820 0.046 0.000 1.956 2094 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 2094 A C 0.563 178.143 177.584 -0.007 0.000 1.188 2094 A CA 0.316 52.360 52.037 0.011 0.000 0.675 2094 A CB 0.314 19.313 19.000 -0.001 0.000 0.845 2094 A HN 0.319 nan 8.150 nan 0.000 0.455 2095 N N -1.309 117.410 118.700 0.032 0.000 2.610 2095 N HA 0.496 5.236 4.740 -0.000 0.000 0.264 2095 N C -2.074 173.504 175.510 0.113 0.000 1.348 2095 N CA -0.505 52.564 53.050 0.031 0.000 0.819 2095 N CB 1.544 40.037 38.487 0.010 0.000 1.521 2095 N HN 0.025 nan 8.380 nan 0.000 0.497 2096 L N 0.908 122.208 121.223 0.128 0.000 2.309 2096 L HA 0.448 4.788 4.340 -0.000 0.000 0.282 2096 L C 0.251 177.143 176.870 0.037 0.000 1.036 2096 L CA -0.007 54.925 54.840 0.154 0.000 0.806 2096 L CB 1.494 43.658 42.059 0.176 0.000 1.220 2096 L HN 0.469 nan 8.230 nan 0.000 0.429 2097 T N 2.776 117.312 114.554 -0.029 0.000 2.770 2097 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 2097 T C -0.570 173.960 174.700 -0.283 0.000 0.988 2097 T CA -0.394 61.611 62.100 -0.158 0.000 0.957 2097 T CB 1.113 69.914 68.868 -0.111 0.000 0.930 2097 T HN 0.192 nan 8.240 nan 0.000 0.443 2098 V N 4.249 123.817 119.914 -0.577 0.000 2.357 2098 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 2098 V C 0.051 175.826 176.094 -0.532 0.000 1.018 2098 V CA -0.920 60.970 62.300 -0.684 0.000 0.841 2098 V CB 1.362 32.479 31.823 -1.177 0.000 0.991 2098 V HN 0.587 nan 8.190 nan 0.000 0.437 2099 K N 5.543 125.766 120.400 -0.294 0.000 2.263 2099 K HA 0.616 4.936 4.320 -0.000 0.000 0.272 2099 K C -0.823 175.725 176.600 -0.088 0.000 1.033 2099 K CA -0.182 56.005 56.287 -0.167 0.000 0.884 2099 K CB 0.620 33.045 32.500 -0.124 0.000 1.107 2099 K HN 0.619 nan 8.250 nan 0.000 0.460 2100 L N 6.222 127.446 121.223 0.002 0.000 2.400 2100 L HA 0.440 4.780 4.340 -0.000 0.000 0.264 2100 L C -1.397 175.445 176.870 -0.047 0.000 1.061 2100 L CA -2.552 52.297 54.840 0.016 0.000 0.799 2100 L CB 0.684 42.804 42.059 0.103 0.000 1.240 2100 L HN 0.535 nan 8.230 nan 0.000 0.461 2101 P HA -0.233 nan 4.420 nan 0.000 0.216 2101 P C 0.045 177.307 177.300 -0.063 0.000 1.151 2101 P CA 1.520 64.554 63.100 -0.109 0.000 0.953 2101 P CB 0.088 31.655 31.700 -0.222 0.000 0.789 2102 D N -1.761 118.594 120.400 -0.076 0.000 2.856 2102 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 2102 D C 1.496 177.810 176.300 0.024 0.000 1.226 2102 D CA 0.953 54.940 54.000 -0.021 0.000 0.855 2102 D CB -0.897 39.886 40.800 -0.028 0.000 1.065 2102 D HN 0.253 nan 8.370 nan 0.000 0.462 2103 G N 0.585 109.396 108.800 0.020 0.000 2.377 2103 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.250 2103 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.250 2103 G C 0.478 175.411 174.900 0.054 0.000 1.039 2103 G CA 0.200 45.316 45.100 0.026 0.000 0.625 2103 G HN 0.473 nan 8.290 nan 0.000 0.526 2104 Y N 2.470 122.759 120.300 -0.018 0.000 2.903 2104 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 2104 Y C 0.546 176.478 175.900 0.054 0.000 1.265 2104 Y CA 1.163 59.277 58.100 0.024 0.000 1.532 2104 Y CB 0.393 38.868 38.460 0.025 0.000 1.293 2104 Y HN 0.497 nan 8.280 nan 0.000 0.609 2105 E N 5.707 125.482 120.200 -0.708 0.000 2.356 2105 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 2105 E C -1.890 174.415 176.600 -0.491 0.000 0.904 2105 E CA -0.828 55.296 56.400 -0.459 0.000 0.757 2105 E CB 1.521 31.063 29.700 -0.263 0.000 1.232 2105 E HN 0.470 nan 8.360 nan 0.000 0.442 2106 F N 0.179 119.941 119.950 -0.313 0.000 2.693 2106 F HA 0.603 5.130 4.527 -0.000 0.000 0.309 2106 F C -1.657 174.137 175.800 -0.009 0.000 1.129 2106 F CA -1.030 56.881 58.000 -0.149 0.000 0.948 2106 F CB 1.112 40.102 39.000 -0.018 0.000 1.315 2106 F HN 0.176 nan 8.300 nan 0.000 0.447 2107 K N 1.521 122.050 120.400 0.214 0.000 2.203 2107 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 2107 K C -2.090 174.731 176.600 0.369 0.000 0.944 2107 K CA -0.807 55.563 56.287 0.140 0.000 0.829 2107 K CB 2.712 35.252 32.500 0.066 0.000 1.125 2107 K HN 0.654 nan 8.250 nan 0.000 0.430 2108 F N 4.010 124.030 119.950 0.116 0.000 2.518 2108 F HA 0.322 4.849 4.527 -0.000 0.000 0.323 2108 F C -2.358 173.436 175.800 -0.010 0.000 1.129 2108 F CA -2.474 55.607 58.000 0.136 0.000 0.920 2108 F CB 1.415 40.539 39.000 0.207 0.000 1.160 2108 F HN 0.327 nan 8.300 nan 0.000 0.440 2109 P HA -0.073 nan 4.420 nan 0.000 0.264 2109 P C -0.640 176.283 177.300 -0.629 0.000 1.183 2109 P CA 0.136 62.843 63.100 -0.656 0.000 0.763 2109 P CB 0.586 31.761 31.700 -0.876 0.000 0.807 2110 N N 2.393 120.932 118.700 -0.268 0.000 3.124 2110 N HA -0.030 4.710 4.740 -0.000 0.000 0.284 2110 N C 1.125 176.592 175.510 -0.073 0.000 1.209 2110 N CA -0.105 52.892 53.050 -0.088 0.000 1.149 2110 N CB -0.669 37.841 38.487 0.038 0.000 1.434 2110 N HN 0.282 nan 8.380 nan 0.000 0.529 2111 H N 0.962 120.032 119.070 0.001 0.000 2.426 2111 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 2111 H C 1.023 176.364 175.328 0.021 0.000 1.107 2111 H CA 1.122 57.172 56.048 0.005 0.000 1.298 2111 H CB 0.415 30.191 29.762 0.022 0.000 1.377 2111 H HN 0.369 nan 8.280 nan 0.000 0.519 2112 L N 0.428 121.737 121.223 0.143 0.000 2.529 2112 L HA 0.030 4.369 4.340 -0.000 0.000 0.223 2112 L C 0.533 177.434 176.870 0.052 0.000 1.113 2112 L CA 0.234 55.121 54.840 0.079 0.000 0.861 2112 L CB -0.208 41.882 42.059 0.052 0.000 1.012 2112 L HN 0.174 nan 8.230 nan 0.000 0.461 2113 N N 0.438 119.171 118.700 0.055 0.000 2.725 2113 N HA -0.204 4.535 4.740 -0.000 0.000 0.251 2113 N C -0.217 175.328 175.510 0.058 0.000 1.031 2113 N CA 0.289 53.376 53.050 0.062 0.000 0.720 2113 N CB -1.230 37.290 38.487 0.055 0.000 0.930 2113 N HN 0.107 nan 8.380 nan 0.000 0.543 2114 L N 1.190 122.430 121.223 0.029 0.000 2.416 2114 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 2114 L C 1.921 178.850 176.870 0.098 0.000 1.161 2114 L CA 0.726 55.571 54.840 0.008 0.000 0.845 2114 L CB 0.576 42.576 42.059 -0.098 0.000 1.119 2114 L HN 0.233 nan 8.230 nan 0.000 0.464 2115 E N 2.783 123.043 120.200 0.100 0.000 2.152 2115 E HA 0.084 4.434 4.350 -0.000 0.000 0.192 2115 E C -0.084 176.661 176.600 0.242 0.000 0.983 2115 E CA 0.851 57.341 56.400 0.149 0.000 0.818 2115 E CB 0.325 30.079 29.700 0.089 0.000 0.758 2115 E HN 0.719 nan 8.360 nan 0.000 0.467 2116 A N -0.176 122.754 122.820 0.182 0.000 2.601 2116 A HA 0.497 4.817 4.320 -0.000 0.000 0.291 2116 A C -1.378 176.238 177.584 0.052 0.000 1.075 2116 A CA -0.760 51.426 52.037 0.248 0.000 0.671 2116 A CB 0.951 20.057 19.000 0.177 0.000 1.277 2116 A HN 0.151 nan 8.150 nan 0.000 0.417 2117 I N 1.534 122.138 120.570 0.057 0.000 2.297 2117 I HA 0.243 4.412 4.170 -0.000 0.000 0.291 2117 I C 0.311 176.473 176.117 0.075 0.000 1.033 2117 I CA -0.138 61.155 61.300 -0.012 0.000 1.253 2117 I CB 1.248 39.218 38.000 -0.049 0.000 1.396 2117 I HN 0.809 nan 8.210 nan 0.000 0.476 2118 N N 4.062 122.811 118.700 0.082 0.000 2.197 2118 N HA 0.070 4.810 4.740 -0.000 0.000 0.201 2118 N C -0.733 174.875 175.510 0.163 0.000 1.148 2118 N CA -0.133 52.973 53.050 0.094 0.000 0.883 2118 N CB 0.637 39.166 38.487 0.070 0.000 1.012 2118 N HN 0.506 nan 8.380 nan 0.000 0.507 2119 Y N 1.258 121.570 120.300 0.021 0.000 2.425 2119 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 2119 Y C -1.336 174.602 175.900 0.063 0.000 0.969 2119 Y CA -1.160 56.961 58.100 0.036 0.000 1.052 2119 Y CB 1.186 39.658 38.460 0.021 0.000 1.215 2119 Y HN -0.233 nan 8.280 nan 0.000 0.451 2120 M N 5.506 124.801 119.600 -0.509 0.000 2.371 2120 M HA 0.830 5.310 4.480 -0.000 0.000 0.287 2120 M C -2.217 173.734 176.300 -0.581 0.000 1.149 2120 M CA -0.537 54.523 55.300 -0.400 0.000 0.929 2120 M CB 1.973 34.527 32.600 -0.077 0.000 1.683 2120 M HN 0.860 nan 8.290 nan 0.000 0.470 2121 A N 3.291 125.873 122.820 -0.397 0.000 2.408 2121 A HA 0.906 5.226 4.320 -0.000 0.000 0.295 2121 A C -1.316 176.277 177.584 0.015 0.000 1.040 2121 A CA -0.441 51.472 52.037 -0.207 0.000 0.707 2121 A CB 1.412 20.301 19.000 -0.185 0.000 1.235 2121 A HN 1.058 nan 8.150 nan 0.000 0.418 2122 A N 1.860 124.720 122.820 0.066 0.000 2.312 2122 A HA 0.837 5.157 4.320 -0.000 0.000 0.328 2122 A C -0.680 177.002 177.584 0.163 0.000 1.158 2122 A CA -0.307 51.823 52.037 0.155 0.000 0.821 2122 A CB 1.050 20.151 19.000 0.168 0.000 1.170 2122 A HN 0.826 nan 8.150 nan 0.000 0.490 2123 D N -0.926 119.605 120.400 0.218 0.000 2.609 2123 D HA 0.610 5.250 4.640 -0.000 0.000 0.239 2123 D C 0.132 176.578 176.300 0.243 0.000 1.229 2123 D CA 1.110 55.228 54.000 0.196 0.000 0.808 2123 D CB 1.836 42.747 40.800 0.185 0.000 1.448 2123 D HN 1.626 nan 8.370 nan 0.000 0.433 2124 G N 1.266 110.182 108.800 0.194 0.000 2.587 2124 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.212 2124 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.212 2124 G C -0.781 174.243 174.900 0.208 0.000 1.327 2124 G CA -0.171 45.057 45.100 0.213 0.000 0.898 2124 G HN 0.536 nan 8.290 nan 0.000 0.551 2125 D N 0.522 121.065 120.400 0.237 0.000 3.032 2125 D HA 0.377 5.017 4.640 -0.000 0.000 0.241 2125 D C -0.369 176.048 176.300 0.195 0.000 1.196 2125 D CA 0.678 54.775 54.000 0.163 0.000 0.927 2125 D CB -0.121 40.734 40.800 0.092 0.000 1.129 2125 D HN 0.302 nan 8.370 nan 0.000 0.458 2126 F N 1.442 121.336 119.950 -0.093 0.000 2.828 2126 F HA 0.189 4.716 4.527 0.000 0.000 0.355 2126 F C -0.364 175.319 175.800 -0.196 0.000 1.200 2126 F CA -1.196 56.605 58.000 -0.330 0.000 1.062 2126 F CB 1.244 39.727 39.000 -0.861 0.000 1.351 2126 F HN -0.297 nan 8.300 nan 0.000 0.504 2127 K N 7.641 127.779 120.400 -0.438 0.000 2.250 2127 K HA 0.321 4.641 4.320 -0.000 0.000 0.285 2127 K C -0.217 176.059 176.600 -0.540 0.000 1.097 2127 K CA -0.533 55.537 56.287 -0.362 0.000 0.913 2127 K CB 0.235 32.601 32.500 -0.224 0.000 1.179 2127 K HN 0.515 nan 8.250 nan 0.000 0.462 2128 I N 5.106 125.403 120.570 -0.454 0.000 2.742 2128 I HA -0.105 4.065 4.170 -0.000 0.000 0.287 2128 I C 1.090 177.053 176.117 -0.257 0.000 1.186 2128 I CA 0.644 61.712 61.300 -0.385 0.000 1.417 2128 I CB 0.424 38.319 38.000 -0.176 0.000 1.377 2128 I HN 0.649 nan 8.210 nan 0.000 0.556 2129 K N 4.087 124.337 120.400 -0.251 0.000 2.365 2129 K HA 0.172 4.492 4.320 -0.000 0.000 0.195 2129 K C 0.102 176.635 176.600 -0.113 0.000 1.079 2129 K CA 0.460 56.651 56.287 -0.160 0.000 0.979 2129 K CB 0.528 32.935 32.500 -0.155 0.000 0.929 2129 K HN 0.681 nan 8.250 nan 0.000 0.523 2130 C N 0.418 119.647 119.300 -0.118 0.000 3.090 2130 C HA 0.591 5.050 4.460 -0.000 0.000 0.347 2130 C C -1.692 173.226 174.990 -0.120 0.000 1.147 2130 C CA -0.561 58.399 59.018 -0.097 0.000 1.305 2130 C CB 1.222 28.913 27.740 -0.082 0.000 1.692 2130 C HN 0.031 nan 8.230 nan 0.000 0.506 2131 V N 4.308 124.126 119.914 -0.161 0.000 2.569 2131 V HA 0.814 4.933 4.120 -0.000 0.000 0.301 2131 V C 0.151 175.935 176.094 -0.516 0.000 1.044 2131 V CA -0.135 61.978 62.300 -0.312 0.000 0.874 2131 V CB 1.413 33.063 31.823 -0.288 0.000 1.002 2131 V HN 1.241 nan 8.190 nan 0.000 0.424 2132 A N 4.708 127.202 122.820 -0.545 0.000 2.331 2132 A HA 0.938 5.258 4.320 -0.000 0.000 0.320 2132 A C -1.151 176.067 177.584 -0.610 0.000 1.138 2132 A CA -0.372 51.380 52.037 -0.476 0.000 0.790 2132 A CB 0.802 19.684 19.000 -0.196 0.000 1.206 2132 A HN 0.630 nan 8.150 nan 0.000 0.470 2133 F N 2.226 122.182 119.950 0.011 0.000 2.361 2133 F HA 0.436 4.963 4.527 -0.000 0.000 0.364 2133 F C 0.698 176.505 175.800 0.012 0.000 1.117 2133 F CA -0.171 57.838 58.000 0.016 0.000 1.071 2133 F CB 0.738 39.750 39.000 0.019 0.000 1.188 2133 F HN 0.843 nan 8.300 nan 0.000 0.464 2134 D N 0.000 120.476 120.400 0.127 0.000 6.856 2134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2134 D CA 0.000 54.045 54.000 0.076 0.000 0.868 2134 D CB 0.000 40.852 40.800 0.087 0.000 0.688 2134 D HN 0.000 nan 8.370 nan 0.000 0.683