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 1hn2_1_B DATA FIRST_RESID 2003 DATA SEQUENCE EEEAEQNLSE LSGPWRTVYI GSTNPEKIQE NGPFRTYFRE LVFDDEKGTV DATA SEQUENCE DFYFSVKRDG KWKNVHVKAT KQDDGTYVAD YEGQNVFKIV SLSRTHLVAH DATA SEQUENCE NINVDKHGQT TELTELFVKL NVEDEDLEKF WKLTEDKGID KKNVVNFLEN DATA SEQUENCE ENHPH 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 2003 E HA 0.000 nan 4.350 nan 0.000 0.291 2003 E C 0.000 176.606 176.600 0.010 0.000 1.382 2003 E CA 0.000 56.406 56.400 0.009 0.000 0.976 2003 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2004 E N 3.142 123.349 120.200 0.011 0.000 2.390 2004 E HA 0.471 4.815 4.350 -0.010 0.000 0.277 2004 E C -1.279 175.328 176.600 0.012 0.000 0.939 2004 E CA -0.827 55.580 56.400 0.011 0.000 0.769 2004 E CB 1.785 31.493 29.700 0.012 0.000 1.251 2004 E HN 0.410 nan 8.360 nan 0.000 0.450 2005 E N 0.632 120.839 120.200 0.012 0.000 2.272 2005 E HA 0.692 5.036 4.350 -0.010 0.000 0.269 2005 E C -0.760 175.848 176.600 0.013 0.000 0.877 2005 E CA -0.915 55.492 56.400 0.012 0.000 0.755 2005 E CB 1.743 31.450 29.700 0.011 0.000 1.192 2005 E HN 0.672 nan 8.360 nan 0.000 0.422 2006 A N 2.515 125.343 122.820 0.014 0.000 2.555 2006 A HA 0.066 4.380 4.320 -0.010 0.000 0.233 2006 A C 0.339 177.932 177.584 0.015 0.000 1.060 2006 A CA 0.016 52.063 52.037 0.016 0.000 0.759 2006 A CB 0.020 19.031 19.000 0.018 0.000 0.995 2006 A HN 0.813 nan 8.150 nan 0.000 0.506 2007 E N 1.004 121.213 120.200 0.016 0.000 2.414 2007 E HA 0.044 4.388 4.350 -0.010 0.000 0.263 2007 E C -0.314 176.296 176.600 0.016 0.000 1.000 2007 E CA 0.042 56.452 56.400 0.015 0.000 0.914 2007 E CB 0.283 29.993 29.700 0.016 0.000 0.948 2007 E HN 0.629 nan 8.360 nan 0.000 0.444 2008 Q N 3.204 123.012 119.800 0.014 0.000 2.296 2008 Q HA 0.178 4.512 4.340 -0.010 0.000 0.263 2008 Q C -0.785 175.221 176.000 0.010 0.000 1.026 2008 Q CA 0.150 55.960 55.803 0.011 0.000 0.912 2008 Q CB 0.653 29.398 28.738 0.011 0.000 1.198 2008 Q HN 0.363 nan 8.270 nan 0.000 0.407 2009 N N 2.304 121.009 118.700 0.008 0.000 2.242 2009 N HA 0.127 4.861 4.740 -0.010 0.000 0.292 2009 N C 0.037 175.541 175.510 -0.009 0.000 1.125 2009 N CA -0.481 52.574 53.050 0.009 0.000 0.783 2009 N CB 1.720 40.220 38.487 0.023 0.000 1.558 2009 N HN 0.384 nan 8.380 nan 0.000 0.472 2010 L N 1.748 122.961 121.223 -0.018 0.000 2.131 2010 L HA -0.055 4.279 4.340 -0.010 0.000 0.210 2010 L C 1.762 178.607 176.870 -0.042 0.000 1.092 2010 L CA 1.890 56.683 54.840 -0.079 0.000 0.759 2010 L CB -0.304 41.735 42.059 -0.033 0.000 0.903 2010 L HN 0.533 nan 8.230 nan 0.000 0.435 2011 S N -0.927 114.803 115.700 0.050 0.000 2.481 2011 S HA -0.143 4.321 4.470 -0.010 0.000 0.231 2011 S C 1.729 176.392 174.600 0.105 0.000 0.996 2011 S CA 0.941 59.208 58.200 0.112 0.000 0.942 2011 S CB -0.191 63.066 63.200 0.095 0.000 0.768 2011 S HN 0.487 nan 8.310 nan 0.000 0.520 2012 E N 0.998 121.234 120.200 0.060 0.000 2.347 2012 E HA 0.025 4.369 4.350 -0.010 0.000 0.196 2012 E C 1.327 177.980 176.600 0.087 0.000 1.008 2012 E CA 0.422 56.859 56.400 0.062 0.000 0.852 2012 E CB -0.164 29.556 29.700 0.034 0.000 0.783 2012 E HN 0.234 nan 8.360 nan 0.000 0.505 2013 L N 0.215 121.486 121.223 0.080 0.000 2.418 2013 L HA 0.135 4.469 4.340 -0.010 0.000 0.218 2013 L C 0.589 177.753 176.870 0.490 0.000 1.125 2013 L CA 0.598 55.541 54.840 0.172 0.000 0.835 2013 L CB -0.416 41.533 42.059 -0.182 0.000 0.953 2013 L HN -0.119 nan 8.230 nan 0.000 0.454 2014 S N -0.392 115.568 115.700 0.434 0.000 2.568 2014 S HA 0.524 4.988 4.470 -0.010 0.000 0.282 2014 S C 0.629 175.438 174.600 0.347 0.000 1.338 2014 S CA 0.332 58.805 58.200 0.455 0.000 1.045 2014 S CB 0.699 64.071 63.200 0.286 0.000 0.873 2014 S HN 0.539 nan 8.310 nan 0.000 0.516 2015 G N 2.314 111.326 108.800 0.354 0.000 2.320 2015 G HA2 0.154 4.108 3.960 -0.010 0.000 0.274 2015 G HA3 0.154 4.108 3.960 -0.010 0.000 0.274 2015 G C -3.540 171.523 174.900 0.272 0.000 1.324 2015 G CA -1.025 44.208 45.100 0.221 0.000 0.957 2015 G HN 0.488 nan 8.290 nan 0.000 0.481 2016 P HA 0.423 nan 4.420 nan 0.000 0.276 2016 P C -1.328 176.025 177.300 0.088 0.000 1.243 2016 P CA 0.268 63.441 63.100 0.120 0.000 0.768 2016 P CB 0.584 32.305 31.700 0.034 0.000 0.856 2017 W N 3.251 124.636 121.300 0.142 0.000 2.950 2017 W HA 0.473 5.128 4.660 -0.009 0.000 0.340 2017 W C 0.165 176.841 176.519 0.262 0.000 1.139 2017 W CA -0.420 57.051 57.345 0.210 0.000 1.188 2017 W CB 1.900 31.522 29.460 0.271 0.000 1.426 2017 W HN 0.110 nan 8.180 nan 0.000 0.531 2018 R N 0.856 121.644 120.500 0.479 0.000 2.744 2018 R HA 0.531 4.865 4.340 -0.010 0.000 0.279 2018 R C -0.775 175.709 176.300 0.307 0.000 0.977 2018 R CA -0.974 55.338 56.100 0.353 0.000 0.906 2018 R CB 1.621 32.032 30.300 0.186 0.000 1.197 2018 R HN 0.354 nan 8.270 nan 0.000 0.463 2019 T N 1.042 115.703 114.554 0.178 0.000 2.869 2019 T HA 0.205 4.549 4.350 -0.010 0.000 0.295 2019 T C 1.322 175.891 174.700 -0.218 0.000 0.987 2019 T CA -0.317 61.716 62.100 -0.111 0.000 1.109 2019 T CB 1.274 70.011 68.868 -0.218 0.000 0.932 2019 T HN 0.220 nan 8.240 nan 0.000 0.518 2020 V N 1.658 121.354 119.914 -0.363 0.000 2.721 2020 V HA 0.269 4.383 4.120 -0.010 0.000 0.236 2020 V C -0.607 175.167 176.094 -0.533 0.000 1.116 2020 V CA 0.582 62.639 62.300 -0.405 0.000 1.148 2020 V CB -0.027 31.592 31.823 -0.340 0.000 0.886 2020 V HN 0.747 nan 8.190 nan 0.000 0.490 2021 Y N -0.935 119.172 120.300 -0.322 0.000 2.524 2021 Y HA 0.729 5.274 4.550 -0.008 0.000 0.347 2021 Y C -0.537 175.158 175.900 -0.342 0.000 1.005 2021 Y CA -1.190 56.752 58.100 -0.263 0.000 1.025 2021 Y CB 1.939 40.288 38.460 -0.184 0.000 1.275 2021 Y HN -0.029 nan 8.280 nan 0.000 0.460 2022 I N 1.965 122.509 120.570 -0.044 0.000 2.534 2022 I HA 0.599 4.763 4.170 -0.010 0.000 0.288 2022 I C -0.097 175.997 176.117 -0.038 0.000 1.077 2022 I CA -0.697 60.547 61.300 -0.093 0.000 1.051 2022 I CB 2.237 40.186 38.000 -0.086 0.000 1.234 2022 I HN 0.774 nan 8.210 nan 0.000 0.425 2023 G N 2.829 111.600 108.800 -0.048 0.000 2.432 2023 G HA2 0.642 4.596 3.960 -0.010 0.000 0.331 2023 G HA3 0.642 4.596 3.960 -0.010 0.000 0.331 2023 G C -1.310 173.568 174.900 -0.037 0.000 1.170 2023 G CA -0.432 44.640 45.100 -0.045 0.000 0.943 2023 G HN 0.463 nan 8.290 nan 0.000 0.483 2024 S N -0.845 114.835 115.700 -0.034 0.000 2.540 2024 S HA 0.495 4.959 4.470 -0.010 0.000 0.275 2024 S C 1.237 175.816 174.600 -0.034 0.000 1.123 2024 S CA 0.177 58.351 58.200 -0.043 0.000 0.907 2024 S CB 1.527 64.703 63.200 -0.041 0.000 1.081 2024 S HN 1.010 nan 8.310 nan 0.000 0.476 2025 T N 0.748 115.280 114.554 -0.036 0.000 2.995 2025 T HA 0.079 4.423 4.350 -0.010 0.000 0.269 2025 T C 0.578 175.265 174.700 -0.022 0.000 1.091 2025 T CA 0.655 62.740 62.100 -0.025 0.000 1.128 2025 T CB -0.350 68.506 68.868 -0.019 0.000 0.891 2025 T HN 0.443 nan 8.240 nan 0.000 0.492 2026 N N 2.094 120.779 118.700 -0.026 0.000 2.569 2026 N HA 0.282 5.016 4.740 -0.010 0.000 0.254 2026 N C -1.983 173.526 175.510 -0.002 0.000 1.004 2026 N CA -2.496 50.547 53.050 -0.012 0.000 0.904 2026 N CB 2.193 40.673 38.487 -0.012 0.000 1.165 2026 N HN -0.028 nan 8.380 nan 0.000 0.513 2027 P HA -0.220 nan 4.420 nan 0.000 0.217 2027 P C 0.842 178.159 177.300 0.028 0.000 1.148 2027 P CA 1.343 64.451 63.100 0.013 0.000 0.828 2027 P CB 0.342 32.048 31.700 0.009 0.000 0.783 2028 E N 0.501 120.718 120.200 0.029 0.000 2.209 2028 E HA -0.194 4.150 4.350 -0.010 0.000 0.196 2028 E C 1.656 178.295 176.600 0.065 0.000 0.993 2028 E CA 0.914 57.338 56.400 0.040 0.000 0.819 2028 E CB -0.486 29.234 29.700 0.034 0.000 0.745 2028 E HN 0.107 nan 8.360 nan 0.000 0.477 2029 K N 0.966 121.413 120.400 0.079 0.000 2.283 2029 K HA -0.038 4.276 4.320 -0.010 0.000 0.202 2029 K C 2.100 178.811 176.600 0.184 0.000 1.048 2029 K CA 1.175 57.553 56.287 0.152 0.000 0.948 2029 K CB -0.040 32.539 32.500 0.131 0.000 0.742 2029 K HN 0.577 nan 8.250 nan 0.000 0.458 2030 I N -2.712 117.928 120.570 0.117 0.000 4.081 2030 I HA 0.188 4.352 4.170 -0.010 0.000 0.333 2030 I C 0.293 176.460 176.117 0.084 0.000 1.413 2030 I CA -0.556 60.812 61.300 0.114 0.000 1.110 2030 I CB 0.224 38.276 38.000 0.085 0.000 1.082 2030 I HN -0.180 nan 8.210 nan 0.000 0.402 2031 Q N 2.432 122.274 119.800 0.069 0.000 2.407 2031 Q HA 0.185 4.519 4.340 -0.010 0.000 0.214 2031 Q C 0.009 176.040 176.000 0.052 0.000 1.043 2031 Q CA -0.322 55.513 55.803 0.054 0.000 0.983 2031 Q CB 0.933 29.695 28.738 0.040 0.000 1.211 2031 Q HN 0.343 nan 8.270 nan 0.000 0.564 2032 E N 0.862 121.086 120.200 0.040 0.000 2.502 2032 E HA -0.222 4.122 4.350 -0.010 0.000 0.261 2032 E C -0.354 176.242 176.600 -0.007 0.000 0.974 2032 E CA 0.293 56.703 56.400 0.016 0.000 0.936 2032 E CB 0.166 29.871 29.700 0.009 0.000 0.926 2032 E HN 0.532 nan 8.360 nan 0.000 0.459 2033 N N 1.394 120.069 118.700 -0.042 0.000 2.909 2033 N HA -0.141 4.593 4.740 -0.010 0.000 0.242 2033 N C -0.236 175.272 175.510 -0.003 0.000 0.975 2033 N CA 1.058 54.079 53.050 -0.048 0.000 0.921 2033 N CB -1.381 37.079 38.487 -0.045 0.000 1.112 2033 N HN 0.569 nan 8.380 nan 0.000 0.581 2034 G N 0.959 109.778 108.800 0.032 0.000 2.415 2034 G HA2 0.392 4.346 3.960 -0.010 0.000 0.269 2034 G HA3 0.392 4.346 3.960 -0.010 0.000 0.269 2034 G C -0.693 174.256 174.900 0.081 0.000 1.209 2034 G CA -0.716 44.426 45.100 0.071 0.000 0.835 2034 G HN -0.061 nan 8.290 nan 0.000 0.534 2035 P HA -0.061 nan 4.420 nan 0.000 0.225 2035 P C 0.534 177.763 177.300 -0.119 0.000 1.148 2035 P CA 0.915 63.993 63.100 -0.038 0.000 0.779 2035 P CB 0.160 31.745 31.700 -0.192 0.000 0.780 2036 F N -0.492 119.534 119.950 0.126 0.000 2.647 2036 F HA 0.280 4.800 4.527 -0.010 0.000 0.300 2036 F C 1.594 177.423 175.800 0.048 0.000 1.106 2036 F CA -0.463 57.590 58.000 0.090 0.000 1.313 2036 F CB 0.028 39.059 39.000 0.052 0.000 1.007 2036 F HN -0.275 nan 8.300 nan 0.000 0.536 2037 R N 1.891 122.498 120.500 0.178 0.000 4.071 2037 R HA 0.129 4.463 4.340 -0.010 0.000 0.220 2037 R C -0.289 176.128 176.300 0.195 0.000 1.614 2037 R CA -0.044 56.144 56.100 0.147 0.000 1.505 2037 R CB -0.486 29.909 30.300 0.158 0.000 1.384 2037 R HN 0.137 nan 8.270 nan 0.000 0.758 2038 T N -0.467 114.158 114.554 0.118 0.000 2.743 2038 T HA 0.212 4.556 4.350 -0.010 0.000 0.293 2038 T C -0.416 174.437 174.700 0.256 0.000 0.945 2038 T CA -0.481 61.731 62.100 0.187 0.000 1.030 2038 T CB 0.679 69.436 68.868 -0.186 0.000 0.912 2038 T HN 0.215 nan 8.240 nan 0.000 0.483 2039 Y N 2.929 123.477 120.300 0.413 0.000 2.477 2039 Y HA 0.377 4.921 4.550 -0.010 0.000 0.349 2039 Y C 0.437 176.651 175.900 0.524 0.000 0.977 2039 Y CA -1.315 57.006 58.100 0.368 0.000 1.214 2039 Y CB 0.282 38.875 38.460 0.222 0.000 1.124 2039 Y HN 0.655 nan 8.280 nan 0.000 0.521 2040 F N 3.547 123.693 119.950 0.328 0.000 2.506 2040 F HA 0.138 4.658 4.527 -0.011 0.000 0.351 2040 F C 1.209 177.175 175.800 0.276 0.000 1.136 2040 F CA 0.024 58.213 58.000 0.315 0.000 1.298 2040 F CB 0.984 40.155 39.000 0.285 0.000 1.145 2040 F HN 0.552 nan 8.300 nan 0.000 0.593 2041 R N 0.786 121.492 120.500 0.344 0.000 2.191 2041 R HA 0.230 4.564 4.340 -0.010 0.000 0.187 2041 R C -0.595 175.812 176.300 0.178 0.000 1.078 2041 R CA 0.115 56.329 56.100 0.190 0.000 1.139 2041 R CB 0.457 30.794 30.300 0.062 0.000 1.120 2041 R HN 0.590 nan 8.270 nan 0.000 0.536 2042 E N 0.125 120.422 120.200 0.163 0.000 2.413 2042 E HA 0.460 4.804 4.350 -0.010 0.000 0.277 2042 E C -1.544 175.124 176.600 0.113 0.000 0.958 2042 E CA -0.554 55.950 56.400 0.174 0.000 0.779 2042 E CB 2.857 32.566 29.700 0.015 0.000 1.278 2042 E HN -0.071 nan 8.360 nan 0.000 0.456 2043 L N 1.266 122.530 121.223 0.069 0.000 2.401 2043 L HA 0.642 4.976 4.340 -0.010 0.000 0.266 2043 L C -1.151 175.609 176.870 -0.185 0.000 0.991 2043 L CA -1.136 53.500 54.840 -0.340 0.000 0.818 2043 L CB 2.184 43.759 42.059 -0.808 0.000 1.321 2043 L HN 0.258 nan 8.230 nan 0.000 0.413 2044 V N 2.437 122.147 119.914 -0.339 0.000 2.443 2044 V HA 0.436 4.550 4.120 -0.010 0.000 0.293 2044 V C -0.747 175.176 176.094 -0.286 0.000 1.021 2044 V CA -0.438 61.786 62.300 -0.126 0.000 0.848 2044 V CB 1.573 33.405 31.823 0.015 0.000 0.998 2044 V HN 0.373 nan 8.190 nan 0.000 0.424 2045 F N 2.650 122.570 119.950 -0.051 0.000 2.404 2045 F HA 0.543 5.064 4.527 -0.011 0.000 0.339 2045 F C 0.420 176.229 175.800 0.014 0.000 1.105 2045 F CA -0.444 57.532 58.000 -0.040 0.000 1.087 2045 F CB 1.378 40.361 39.000 -0.028 0.000 1.143 2045 F HN 0.394 nan 8.300 nan 0.000 0.491 2046 D N 3.001 123.515 120.400 0.190 0.000 2.440 2046 D HA 0.158 4.792 4.640 -0.010 0.000 0.252 2046 D C 0.133 176.517 176.300 0.140 0.000 1.180 2046 D CA -0.323 53.760 54.000 0.138 0.000 0.894 2046 D CB 0.956 41.811 40.800 0.092 0.000 1.111 2046 D HN 0.465 nan 8.370 nan 0.000 0.544 2047 D N 2.381 122.857 120.400 0.127 0.000 2.123 2047 D HA -0.178 4.456 4.640 -0.010 0.000 0.196 2047 D C 1.486 177.830 176.300 0.074 0.000 0.992 2047 D CA 0.986 55.047 54.000 0.101 0.000 0.833 2047 D CB 0.275 41.121 40.800 0.076 0.000 0.954 2047 D HN 0.593 nan 8.370 nan 0.000 0.455 2048 E N 0.393 120.631 120.200 0.063 0.000 2.038 2048 E HA -0.151 4.193 4.350 -0.010 0.000 0.195 2048 E C 1.739 178.365 176.600 0.045 0.000 1.000 2048 E CA 1.050 57.478 56.400 0.047 0.000 0.803 2048 E CB 0.120 29.846 29.700 0.042 0.000 0.750 2048 E HN 0.211 nan 8.360 nan 0.000 0.448 2049 K N -1.077 119.356 120.400 0.054 0.000 2.365 2049 K HA 0.056 4.370 4.320 -0.010 0.000 0.197 2049 K C 0.789 177.422 176.600 0.055 0.000 1.042 2049 K CA 0.517 56.833 56.287 0.049 0.000 0.987 2049 K CB 0.576 33.108 32.500 0.053 0.000 0.779 2049 K HN 0.264 nan 8.250 nan 0.000 0.484 2050 G N 2.836 111.682 108.800 0.077 0.000 2.289 2050 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.280 2050 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.280 2050 G C 0.002 174.993 174.900 0.151 0.000 1.089 2050 G CA 0.593 45.744 45.100 0.086 0.000 0.939 2050 G HN 0.390 nan 8.290 nan 0.000 0.499 2051 T N -3.548 111.115 114.554 0.181 0.000 2.901 2051 T HA 0.793 5.137 4.350 -0.010 0.000 0.293 2051 T C -0.639 174.120 174.700 0.098 0.000 1.084 2051 T CA -0.641 61.569 62.100 0.183 0.000 1.008 2051 T CB 3.235 72.164 68.868 0.101 0.000 1.170 2051 T HN 0.991 nan 8.240 nan 0.000 0.509 2052 V N 1.338 121.235 119.914 -0.028 0.000 2.569 2052 V HA 0.441 4.555 4.120 -0.010 0.000 0.301 2052 V C -1.188 174.671 176.094 -0.392 0.000 1.044 2052 V CA -0.846 61.199 62.300 -0.425 0.000 0.874 2052 V CB 1.799 33.165 31.823 -0.761 0.000 1.002 2052 V HN 1.036 nan 8.190 nan 0.000 0.424 2053 D N 4.010 124.152 120.400 -0.431 0.000 2.233 2053 D HA 0.601 5.235 4.640 -0.010 0.000 0.240 2053 D C -0.925 175.038 176.300 -0.562 0.000 1.074 2053 D CA 0.011 53.847 54.000 -0.274 0.000 0.838 2053 D CB 1.318 42.123 40.800 0.008 0.000 1.124 2053 D HN 0.333 nan 8.370 nan 0.000 0.475 2054 F N 2.075 121.713 119.950 -0.521 0.000 2.436 2054 F HA 0.425 4.946 4.527 -0.011 0.000 0.340 2054 F C -0.488 174.895 175.800 -0.695 0.000 1.113 2054 F CA -0.720 56.930 58.000 -0.583 0.000 1.022 2054 F CB 0.926 39.598 39.000 -0.548 0.000 1.128 2054 F HN 0.280 nan 8.300 nan 0.000 0.466 2055 Y N 4.402 124.620 120.300 -0.136 0.000 2.326 2055 Y HA 0.537 5.081 4.550 -0.010 0.000 0.329 2055 Y C -0.544 175.287 175.900 -0.115 0.000 0.973 2055 Y CA -1.205 56.795 58.100 -0.167 0.000 1.162 2055 Y CB 1.178 39.553 38.460 -0.143 0.000 1.147 2055 Y HN 0.484 nan 8.280 nan 0.000 0.456 2056 F N -1.216 118.690 119.950 -0.074 0.000 2.715 2056 F HA 0.890 5.411 4.527 -0.011 0.000 0.318 2056 F C -0.930 174.930 175.800 0.100 0.000 1.141 2056 F CA -1.349 56.651 58.000 0.001 0.000 0.950 2056 F CB 1.389 40.342 39.000 -0.078 0.000 1.374 2056 F HN 0.110 nan 8.300 nan 0.000 0.477 2057 S N 0.684 116.684 115.700 0.500 0.000 2.536 2057 S HA 0.805 5.269 4.470 -0.010 0.000 0.298 2057 S C -1.496 173.537 174.600 0.721 0.000 1.083 2057 S CA -0.758 57.713 58.200 0.452 0.000 0.995 2057 S CB 1.924 65.294 63.200 0.284 0.000 1.058 2057 S HN 0.877 nan 8.310 nan 0.000 0.488 2058 V N 3.055 123.359 119.914 0.650 0.000 2.932 2058 V HA 0.586 4.700 4.120 -0.010 0.000 0.307 2058 V C -1.338 174.862 176.094 0.177 0.000 1.147 2058 V CA -0.849 61.758 62.300 0.513 0.000 0.951 2058 V CB 2.006 34.076 31.823 0.412 0.000 1.031 2058 V HN 0.887 nan 8.190 nan 0.000 0.426 2059 K N 6.553 126.762 120.400 -0.318 0.000 2.183 2059 K HA 0.626 4.940 4.320 -0.010 0.000 0.274 2059 K C -0.811 175.628 176.600 -0.268 0.000 1.009 2059 K CA -0.702 55.221 56.287 -0.607 0.000 0.888 2059 K CB 1.189 32.769 32.500 -1.534 0.000 1.078 2059 K HN 0.702 nan 8.250 nan 0.000 0.459 2060 R N 3.858 124.252 120.500 -0.177 0.000 2.538 2060 R HA 0.121 4.455 4.340 -0.010 0.000 0.292 2060 R C -1.187 175.063 176.300 -0.084 0.000 1.008 2060 R CA -0.082 55.964 56.100 -0.090 0.000 0.896 2060 R CB 0.799 31.080 30.300 -0.030 0.000 1.187 2060 R HN 0.948 nan 8.270 nan 0.000 0.440 2061 D N 3.180 123.538 120.400 -0.070 0.000 2.772 2061 D HA -0.177 4.457 4.640 -0.010 0.000 0.233 2061 D C 0.725 176.985 176.300 -0.067 0.000 1.143 2061 D CA 1.790 55.759 54.000 -0.052 0.000 0.700 2061 D CB -1.036 39.746 40.800 -0.030 0.000 1.076 2061 D HN 1.058 nan 8.370 nan 0.000 0.430 2062 G N -0.526 108.209 108.800 -0.108 0.000 2.189 2062 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.267 2062 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.267 2062 G C 0.169 174.985 174.900 -0.140 0.000 0.975 2062 G CA 1.135 46.163 45.100 -0.120 0.000 0.644 2062 G HN 0.595 nan 8.290 nan 0.000 0.537 2063 K N -1.179 119.136 120.400 -0.143 0.000 2.375 2063 K HA 0.560 4.874 4.320 -0.010 0.000 0.249 2063 K C -0.731 175.803 176.600 -0.111 0.000 0.942 2063 K CA -1.193 55.043 56.287 -0.084 0.000 0.806 2063 K CB 1.534 34.047 32.500 0.020 0.000 1.227 2063 K HN 0.102 nan 8.250 nan 0.000 0.430 2064 W N 2.393 123.720 121.300 0.045 0.000 2.266 2064 W HA 0.198 4.853 4.660 -0.007 0.000 0.317 2064 W C 0.164 176.715 176.519 0.054 0.000 1.310 2064 W CA -0.167 57.208 57.345 0.049 0.000 1.207 2064 W CB 0.715 30.190 29.460 0.026 0.000 1.199 2064 W HN 0.096 nan 8.180 nan 0.000 0.544 2065 K N 3.128 123.719 120.400 0.319 0.000 2.371 2065 K HA 0.331 4.645 4.320 -0.010 0.000 0.251 2065 K C -0.828 175.876 176.600 0.173 0.000 0.934 2065 K CA -1.105 55.298 56.287 0.193 0.000 0.798 2065 K CB 1.605 34.177 32.500 0.120 0.000 1.204 2065 K HN 0.350 nan 8.250 nan 0.000 0.427 2066 N N 1.172 119.929 118.700 0.095 0.000 2.426 2066 N HA 0.346 5.080 4.740 -0.010 0.000 0.275 2066 N C -0.694 174.765 175.510 -0.084 0.000 1.019 2066 N CA -0.359 52.705 53.050 0.024 0.000 0.941 2066 N CB 1.499 40.015 38.487 0.048 0.000 1.123 2066 N HN 0.158 nan 8.380 nan 0.000 0.486 2067 V N 1.608 121.331 119.914 -0.319 0.000 2.735 2067 V HA 0.303 4.417 4.120 -0.010 0.000 0.310 2067 V C -0.620 175.078 176.094 -0.660 0.000 1.061 2067 V CA -0.780 61.212 62.300 -0.513 0.000 0.913 2067 V CB 1.893 33.249 31.823 -0.779 0.000 1.005 2067 V HN 0.732 nan 8.190 nan 0.000 0.428 2068 H N 2.593 121.350 119.070 -0.523 0.000 2.529 2068 H HA 0.817 5.367 4.556 -0.010 0.000 0.348 2068 H C -1.578 173.493 175.328 -0.429 0.000 1.079 2068 H CA -0.617 55.077 56.048 -0.589 0.000 1.198 2068 H CB 1.916 31.430 29.762 -0.414 0.000 1.521 2068 H HN 0.393 nan 8.280 nan 0.000 0.514 2069 V N 5.649 125.015 119.914 -0.913 0.000 2.638 2069 V HA 0.304 4.418 4.120 -0.010 0.000 0.306 2069 V C -0.423 175.366 176.094 -0.509 0.000 1.052 2069 V CA -1.001 60.926 62.300 -0.621 0.000 0.885 2069 V CB 1.757 33.396 31.823 -0.307 0.000 0.999 2069 V HN 0.769 nan 8.190 nan 0.000 0.424 2070 K N 2.914 123.088 120.400 -0.377 0.000 2.240 2070 K HA 0.799 5.113 4.320 -0.010 0.000 0.271 2070 K C -0.322 176.315 176.600 0.061 0.000 1.018 2070 K CA -0.276 55.948 56.287 -0.106 0.000 0.874 2070 K CB 1.510 33.979 32.500 -0.051 0.000 1.098 2070 K HN 0.893 nan 8.250 nan 0.000 0.458 2071 A N 2.805 125.747 122.820 0.203 0.000 2.325 2071 A HA 0.559 4.873 4.320 -0.010 0.000 0.333 2071 A C -0.702 177.055 177.584 0.288 0.000 1.155 2071 A CA -0.533 51.694 52.037 0.317 0.000 0.814 2071 A CB 1.386 20.774 19.000 0.646 0.000 1.206 2071 A HN 0.644 nan 8.150 nan 0.000 0.482 2072 T N 1.921 116.611 114.554 0.226 0.000 2.807 2072 T HA 0.390 4.734 4.350 -0.010 0.000 0.279 2072 T C -0.089 174.602 174.700 -0.014 0.000 0.993 2072 T CA -0.569 61.611 62.100 0.132 0.000 0.970 2072 T CB 1.129 70.027 68.868 0.049 0.000 0.950 2072 T HN 0.714 nan 8.240 nan 0.000 0.441 2073 K N 3.062 123.338 120.400 -0.206 0.000 2.237 2073 K HA 0.270 4.584 4.320 -0.010 0.000 0.270 2073 K C -0.174 176.214 176.600 -0.353 0.000 1.015 2073 K CA -0.345 55.532 56.287 -0.684 0.000 0.949 2073 K CB 0.703 32.664 32.500 -0.898 0.000 0.976 2073 K HN 0.569 nan 8.250 nan 0.000 0.472 2074 Q N 1.925 121.510 119.800 -0.358 0.000 2.194 2074 Q HA 0.081 4.415 4.340 -0.010 0.000 0.245 2074 Q C 0.130 176.026 176.000 -0.173 0.000 0.993 2074 Q CA -0.956 54.726 55.803 -0.202 0.000 0.930 2074 Q CB 1.078 29.720 28.738 -0.160 0.000 1.238 2074 Q HN 0.661 nan 8.270 nan 0.000 0.486 2075 D N 1.255 121.589 120.400 -0.111 0.000 2.149 2075 D HA -0.157 4.476 4.640 -0.010 0.000 0.198 2075 D C 0.962 177.214 176.300 -0.080 0.000 0.990 2075 D CA 1.469 55.419 54.000 -0.083 0.000 0.839 2075 D CB -0.110 40.656 40.800 -0.056 0.000 0.948 2075 D HN 0.574 nan 8.370 nan 0.000 0.460 2076 D N -1.188 119.163 120.400 -0.082 0.000 2.371 2076 D HA 0.085 4.719 4.640 -0.010 0.000 0.234 2076 D C 1.517 177.771 176.300 -0.077 0.000 1.049 2076 D CA 0.882 54.844 54.000 -0.063 0.000 0.907 2076 D CB -0.299 40.471 40.800 -0.049 0.000 0.891 2076 D HN 0.229 nan 8.370 nan 0.000 0.531 2077 G N -0.227 108.495 108.800 -0.129 0.000 2.225 2077 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.254 2077 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.254 2077 G C 0.617 175.388 174.900 -0.216 0.000 0.988 2077 G CA 0.670 45.679 45.100 -0.152 0.000 0.625 2077 G HN 0.812 nan 8.290 nan 0.000 0.527 2078 T N -1.686 112.748 114.554 -0.201 0.000 2.816 2078 T HA 0.648 4.992 4.350 -0.010 0.000 0.282 2078 T C -0.104 174.347 174.700 -0.414 0.000 0.993 2078 T CA -0.290 61.696 62.100 -0.190 0.000 0.994 2078 T CB 1.719 70.518 68.868 -0.115 0.000 1.025 2078 T HN 0.387 nan 8.240 nan 0.000 0.529 2079 Y N -0.669 119.320 120.300 -0.519 0.000 2.485 2079 Y HA 0.560 5.105 4.550 -0.009 0.000 0.345 2079 Y C 0.106 175.728 175.900 -0.463 0.000 0.998 2079 Y CA -1.139 56.602 58.100 -0.598 0.000 1.059 2079 Y CB 2.211 40.000 38.460 -1.119 0.000 1.234 2079 Y HN 0.744 nan 8.280 nan 0.000 0.461 2080 V N -0.251 119.630 119.914 -0.054 0.000 2.680 2080 V HA 1.052 5.166 4.120 -0.010 0.000 0.309 2080 V C -0.709 175.457 176.094 0.119 0.000 1.052 2080 V CA -0.948 61.365 62.300 0.021 0.000 0.908 2080 V CB 1.252 33.075 31.823 0.000 0.000 1.001 2080 V HN 0.992 nan 8.190 nan 0.000 0.431 2081 A N 2.505 125.414 122.820 0.148 0.000 2.574 2081 A HA 0.729 5.043 4.320 -0.010 0.000 0.297 2081 A C -1.499 176.156 177.584 0.118 0.000 1.062 2081 A CA -0.453 51.671 52.037 0.146 0.000 0.686 2081 A CB 1.846 20.962 19.000 0.192 0.000 1.285 2081 A HN 1.050 nan 8.150 nan 0.000 0.403 2082 D N 0.190 120.643 120.400 0.089 0.000 2.329 2082 D HA 0.560 5.194 4.640 -0.010 0.000 0.232 2082 D C -1.420 174.967 176.300 0.146 0.000 1.088 2082 D CA 0.467 54.518 54.000 0.085 0.000 0.835 2082 D CB 0.522 41.347 40.800 0.042 0.000 1.078 2082 D HN 0.514 nan 8.370 nan 0.000 0.495 2083 Y N 3.255 123.553 120.300 -0.004 0.000 2.262 2083 Y HA 0.165 4.709 4.550 -0.010 0.000 0.317 2083 Y C -0.947 174.949 175.900 -0.007 0.000 1.230 2083 Y CA -0.803 57.278 58.100 -0.032 0.000 1.166 2083 Y CB 0.801 39.225 38.460 -0.060 0.000 1.254 2083 Y HN 0.372 nan 8.280 nan 0.000 0.405 2084 E N 3.427 123.273 120.200 -0.589 0.000 2.328 2084 E HA -0.158 4.186 4.350 -0.010 0.000 0.233 2084 E C 0.480 177.001 176.600 -0.132 0.000 1.219 2084 E CA 1.878 58.011 56.400 -0.444 0.000 0.717 2084 E CB -1.325 27.965 29.700 -0.682 0.000 1.210 2084 E HN 1.563 nan 8.360 nan 0.000 0.381 2085 G N -0.725 108.028 108.800 -0.078 0.000 2.409 2085 G HA2 -0.140 3.813 3.960 -0.010 0.000 0.421 2085 G HA3 -0.140 3.813 3.960 -0.010 0.000 0.421 2085 G C -0.881 174.038 174.900 0.031 0.000 1.259 2085 G CA -0.398 44.692 45.100 -0.016 0.000 1.011 2085 G HN 0.113 nan 8.290 nan 0.000 0.497 2086 Q N 0.438 120.260 119.800 0.037 0.000 2.230 2086 Q HA 0.539 4.873 4.340 -0.010 0.000 0.253 2086 Q C -0.417 175.628 176.000 0.076 0.000 0.919 2086 Q CA -0.656 55.178 55.803 0.051 0.000 0.908 2086 Q CB 1.278 30.032 28.738 0.027 0.000 1.245 2086 Q HN 0.502 nan 8.270 nan 0.000 0.437 2087 N N 0.946 119.707 118.700 0.102 0.000 2.238 2087 N HA 0.451 5.185 4.740 -0.010 0.000 0.302 2087 N C -1.485 174.089 175.510 0.106 0.000 1.072 2087 N CA -0.402 52.722 53.050 0.123 0.000 0.792 2087 N CB 2.462 41.074 38.487 0.208 0.000 1.425 2087 N HN 0.183 nan 8.380 nan 0.000 0.478 2088 V N 2.897 122.853 119.914 0.070 0.000 2.409 2088 V HA 0.449 4.563 4.120 -0.010 0.000 0.290 2088 V C -0.804 175.324 176.094 0.055 0.000 1.017 2088 V CA -0.787 61.524 62.300 0.017 0.000 0.841 2088 V CB 0.266 32.074 31.823 -0.025 0.000 1.003 2088 V HN 0.593 nan 8.190 nan 0.000 0.426 2089 F N 3.009 122.971 119.950 0.020 0.000 2.538 2089 F HA 0.973 5.495 4.527 -0.009 0.000 0.325 2089 F C -0.585 175.280 175.800 0.109 0.000 1.066 2089 F CA -1.387 56.615 58.000 0.005 0.000 0.946 2089 F CB 1.745 40.740 39.000 -0.008 0.000 1.199 2089 F HN 0.337 nan 8.300 nan 0.000 0.473 2090 K N 3.277 123.850 120.400 0.290 0.000 2.397 2090 K HA 0.559 4.873 4.320 -0.010 0.000 0.253 2090 K C -1.630 175.171 176.600 0.336 0.000 0.932 2090 K CA -0.597 55.837 56.287 0.244 0.000 0.795 2090 K CB 1.319 33.935 32.500 0.193 0.000 1.159 2090 K HN 0.844 nan 8.250 nan 0.000 0.424 2091 I N 6.003 126.759 120.570 0.309 0.000 2.322 2091 I HA 0.080 4.244 4.170 -0.010 0.000 0.292 2091 I C 0.731 176.965 176.117 0.195 0.000 1.060 2091 I CA -0.477 60.982 61.300 0.266 0.000 1.309 2091 I CB 1.316 39.467 38.000 0.251 0.000 1.415 2091 I HN 0.487 nan 8.210 nan 0.000 0.492 2092 V N 4.057 124.081 119.914 0.183 0.000 2.649 2092 V HA -0.032 4.081 4.120 -0.010 0.000 0.248 2092 V C 0.861 177.038 176.094 0.137 0.000 1.054 2092 V CA 0.997 63.387 62.300 0.150 0.000 1.073 2092 V CB 0.273 32.183 31.823 0.145 0.000 0.699 2092 V HN 0.772 nan 8.190 nan 0.000 0.463 2093 S N -0.441 115.341 115.700 0.137 0.000 2.543 2093 S HA 0.686 5.150 4.470 -0.010 0.000 0.271 2093 S C -1.859 172.713 174.600 -0.048 0.000 1.148 2093 S CA -0.462 57.822 58.200 0.141 0.000 0.914 2093 S CB 1.653 65.057 63.200 0.340 0.000 1.096 2093 S HN 0.159 nan 8.310 nan 0.000 0.471 2094 L N 4.081 125.267 121.223 -0.062 0.000 2.493 2094 L HA 0.889 5.223 4.340 -0.010 0.000 0.265 2094 L C -0.643 176.207 176.870 -0.033 0.000 0.954 2094 L CA 0.305 55.051 54.840 -0.157 0.000 0.844 2094 L CB 1.839 43.862 42.059 -0.060 0.000 1.302 2094 L HN 0.862 nan 8.230 nan 0.000 0.405 2095 S N 3.438 119.140 115.700 0.003 0.000 2.752 2095 S HA 0.488 4.952 4.470 -0.010 0.000 0.284 2095 S C 0.696 175.392 174.600 0.160 0.000 1.189 2095 S CA -0.283 58.000 58.200 0.138 0.000 0.835 2095 S CB 1.257 64.624 63.200 0.280 0.000 1.192 2095 S HN 0.826 nan 8.310 nan 0.000 0.506 2096 R N -0.014 120.555 120.500 0.114 0.000 2.200 2096 R HA -0.075 4.259 4.340 -0.010 0.000 0.234 2096 R C 1.459 177.766 176.300 0.013 0.000 1.127 2096 R CA 2.265 58.404 56.100 0.065 0.000 0.989 2096 R CB -0.659 29.660 30.300 0.031 0.000 0.869 2096 R HN 0.868 nan 8.270 nan 0.000 0.459 2097 T N -3.191 111.410 114.554 0.078 0.000 2.975 2097 T HA 0.104 4.448 4.350 -0.010 0.000 0.261 2097 T C 0.227 175.004 174.700 0.128 0.000 0.984 2097 T CA -0.470 61.623 62.100 -0.010 0.000 0.911 2097 T CB 0.123 69.000 68.868 0.014 0.000 1.127 2097 T HN 0.385 nan 8.240 nan 0.000 0.514 2098 H N -0.167 119.033 119.070 0.217 0.000 2.985 2098 H HA 0.772 5.321 4.556 -0.011 0.000 0.360 2098 H C -2.184 173.452 175.328 0.514 0.000 1.221 2098 H CA -1.594 54.679 56.048 0.376 0.000 1.121 2098 H CB 1.798 31.683 29.762 0.205 0.000 1.854 2098 H HN 0.172 nan 8.280 nan 0.000 0.551 2099 L N 2.118 123.471 121.223 0.216 0.000 2.476 2099 L HA 0.492 4.825 4.340 -0.010 0.000 0.269 2099 L C -1.785 175.225 176.870 0.233 0.000 0.965 2099 L CA -0.530 54.346 54.840 0.060 0.000 0.845 2099 L CB 1.560 43.649 42.059 0.050 0.000 1.259 2099 L HN 0.493 nan 8.230 nan 0.000 0.403 2100 V N 4.525 124.535 119.914 0.160 0.000 2.448 2100 V HA 0.988 5.102 4.120 -0.010 0.000 0.295 2100 V C 0.104 176.329 176.094 0.217 0.000 1.025 2100 V CA 0.072 62.502 62.300 0.215 0.000 0.859 2100 V CB 1.121 33.076 31.823 0.221 0.000 0.988 2100 V HN 1.068 nan 8.190 nan 0.000 0.431 2101 A N 3.222 126.193 122.820 0.253 0.000 2.515 2101 A HA 0.805 5.119 4.320 -0.010 0.000 0.296 2101 A C -1.190 176.559 177.584 0.276 0.000 1.094 2101 A CA -0.616 51.586 52.037 0.274 0.000 0.718 2101 A CB 1.842 21.014 19.000 0.286 0.000 1.307 2101 A HN 0.960 nan 8.150 nan 0.000 0.408 2102 H N 1.944 121.116 119.070 0.170 0.000 2.547 2102 H HA 0.463 5.013 4.556 -0.010 0.000 0.342 2102 H C -1.422 173.998 175.328 0.153 0.000 1.048 2102 H CA -0.465 55.653 56.048 0.117 0.000 1.204 2102 H CB 1.145 30.961 29.762 0.091 0.000 1.493 2102 H HN 0.775 nan 8.280 nan 0.000 0.511 2103 N N 5.700 124.296 118.700 -0.173 0.000 2.284 2103 N HA 0.269 5.003 4.740 -0.010 0.000 0.300 2103 N C -1.194 174.120 175.510 -0.327 0.000 1.047 2103 N CA -0.571 52.370 53.050 -0.181 0.000 0.821 2103 N CB 1.881 40.334 38.487 -0.057 0.000 1.337 2103 N HN 0.541 nan 8.380 nan 0.000 0.482 2104 I N 2.625 123.045 120.570 -0.250 0.000 2.362 2104 I HA 0.255 4.419 4.170 -0.010 0.000 0.289 2104 I C -0.145 175.913 176.117 -0.098 0.000 0.994 2104 I CA -0.751 60.442 61.300 -0.179 0.000 1.158 2104 I CB 1.546 39.464 38.000 -0.137 0.000 1.315 2104 I HN 0.438 nan 8.210 nan 0.000 0.451 2105 N N 6.180 124.809 118.700 -0.119 0.000 2.284 2105 N HA 0.510 5.244 4.740 -0.010 0.000 0.300 2105 N C -1.750 173.740 175.510 -0.034 0.000 1.047 2105 N CA -0.351 52.659 53.050 -0.066 0.000 0.821 2105 N CB 2.565 40.953 38.487 -0.165 0.000 1.337 2105 N HN 0.267 nan 8.380 nan 0.000 0.482 2106 V N 3.306 123.223 119.914 0.005 0.000 2.409 2106 V HA 0.163 4.277 4.120 -0.010 0.000 0.290 2106 V C -0.216 175.886 176.094 0.014 0.000 1.017 2106 V CA -0.849 61.455 62.300 0.007 0.000 0.841 2106 V CB 1.191 33.018 31.823 0.005 0.000 1.003 2106 V HN 0.808 nan 8.190 nan 0.000 0.426 2107 D N 4.862 125.272 120.400 0.017 0.000 2.447 2107 D HA 0.142 4.776 4.640 -0.010 0.000 0.265 2107 D C 1.080 177.347 176.300 -0.055 0.000 1.250 2107 D CA -0.695 53.302 54.000 -0.004 0.000 1.046 2107 D CB 0.657 41.468 40.800 0.019 0.000 1.095 2107 D HN 0.391 nan 8.370 nan 0.000 0.555 2108 K N -0.834 119.475 120.400 -0.152 0.000 2.589 2108 K HA -0.163 4.151 4.320 -0.010 0.000 0.195 2108 K C 0.280 176.657 176.600 -0.372 0.000 1.040 2108 K CA 0.908 57.029 56.287 -0.277 0.000 0.950 2108 K CB -0.458 31.783 32.500 -0.432 0.000 0.781 2108 K HN 0.471 nan 8.250 nan 0.000 0.486 2109 H N -0.638 118.430 119.070 -0.003 0.000 2.923 2109 H HA 0.168 4.717 4.556 -0.010 0.000 0.268 2109 H C 1.059 176.386 175.328 -0.002 0.000 1.148 2109 H CA 0.390 56.437 56.048 -0.003 0.000 1.146 2109 H CB 1.200 30.960 29.762 -0.002 0.000 1.607 2109 H HN 0.450 nan 8.280 nan 0.000 0.566 2110 G N 1.526 110.374 108.800 0.081 0.000 2.159 2110 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.256 2110 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.256 2110 G C 0.366 175.293 174.900 0.046 0.000 0.977 2110 G CA 0.405 45.535 45.100 0.051 0.000 0.652 2110 G HN 0.478 nan 8.290 nan 0.000 0.531 2111 Q N 0.758 120.594 119.800 0.060 0.000 2.288 2111 Q HA 0.528 4.862 4.340 -0.010 0.000 0.258 2111 Q C 0.033 176.045 176.000 0.020 0.000 0.957 2111 Q CA 0.242 56.070 55.803 0.041 0.000 0.919 2111 Q CB 0.664 29.436 28.738 0.057 0.000 1.185 2111 Q HN 0.213 nan 8.270 nan 0.000 0.408 2112 T N 2.920 117.478 114.554 0.006 0.000 2.795 2112 T HA 0.470 4.814 4.350 -0.010 0.000 0.282 2112 T C -0.976 173.709 174.700 -0.026 0.000 0.980 2112 T CA -0.223 61.872 62.100 -0.010 0.000 1.012 2112 T CB 0.889 69.755 68.868 -0.004 0.000 0.936 2112 T HN 0.628 nan 8.240 nan 0.000 0.457 2113 T N 5.197 119.715 114.554 -0.060 0.000 2.881 2113 T HA 0.427 4.771 4.350 -0.010 0.000 0.290 2113 T C -0.942 173.689 174.700 -0.116 0.000 1.000 2113 T CA -0.809 61.236 62.100 -0.092 0.000 0.978 2113 T CB 1.522 70.300 68.868 -0.150 0.000 0.997 2113 T HN 0.616 nan 8.240 nan 0.000 0.443 2114 E N 2.312 122.474 120.200 -0.063 0.000 2.179 2114 E HA 0.618 4.962 4.350 -0.010 0.000 0.275 2114 E C -1.084 175.499 176.600 -0.028 0.000 0.945 2114 E CA -0.775 55.619 56.400 -0.010 0.000 0.792 2114 E CB 1.829 31.612 29.700 0.138 0.000 1.125 2114 E HN 0.314 nan 8.360 nan 0.000 0.397 2115 L N 1.284 122.490 121.223 -0.029 0.000 2.354 2115 L HA 0.496 4.830 4.340 -0.010 0.000 0.264 2115 L C -0.028 176.896 176.870 0.089 0.000 1.008 2115 L CA -0.648 54.172 54.840 -0.033 0.000 0.819 2115 L CB 2.167 44.126 42.059 -0.167 0.000 1.339 2115 L HN 0.561 nan 8.230 nan 0.000 0.420 2116 T N -2.454 112.130 114.554 0.049 0.000 2.907 2116 T HA 1.005 5.349 4.350 -0.010 0.000 0.292 2116 T C -0.513 174.186 174.700 -0.002 0.000 1.043 2116 T CA -0.441 61.698 62.100 0.065 0.000 1.003 2116 T CB 2.064 70.945 68.868 0.020 0.000 1.084 2116 T HN 0.827 nan 8.240 nan 0.000 0.483 2117 E N 0.657 120.852 120.200 -0.008 0.000 2.392 2117 E HA 0.661 5.005 4.350 -0.010 0.000 0.279 2117 E C -1.953 174.443 176.600 -0.340 0.000 0.964 2117 E CA -1.032 55.220 56.400 -0.247 0.000 0.777 2117 E CB 1.718 nan 29.700 nan 0.000 1.249 2117 E HN 1.123 nan 8.360 nan 0.000 0.449 2118 L N 1.720 122.553 121.223 -0.650 0.000 2.376 2118 L HA 0.908 5.242 4.340 -0.010 0.000 0.275 2118 L C -1.843 174.593 176.870 -0.725 0.000 0.987 2118 L CA -0.826 53.792 54.840 -0.369 0.000 0.828 2118 L CB 0.834 42.857 42.059 -0.060 0.000 1.249 2118 L HN 0.623 nan 8.230 nan 0.000 0.409 2119 F N 4.237 124.234 119.950 0.079 0.000 2.563 2119 F HA 0.770 5.291 4.527 -0.011 0.000 0.316 2119 F C -0.201 175.822 175.800 0.371 0.000 1.076 2119 F CA -0.982 57.101 58.000 0.139 0.000 0.921 2119 F CB 2.174 41.225 39.000 0.085 0.000 1.209 2119 F HN 0.322 nan 8.300 nan 0.000 0.462 2120 V N 2.561 122.761 119.914 0.477 0.000 2.735 2120 V HA 0.514 4.628 4.120 -0.010 0.000 0.310 2120 V C -0.998 175.076 176.094 -0.033 0.000 1.061 2120 V CA -0.818 61.624 62.300 0.237 0.000 0.913 2120 V CB 1.949 33.822 31.823 0.084 0.000 1.005 2120 V HN 0.799 nan 8.190 nan 0.000 0.428 2121 K N 4.533 124.554 120.400 -0.633 0.000 2.143 2121 K HA 0.540 4.854 4.320 -0.010 0.000 0.272 2121 K C -1.384 174.934 176.600 -0.471 0.000 1.001 2121 K CA -0.710 54.931 56.287 -1.077 0.000 0.915 2121 K CB 1.302 32.760 32.500 -1.737 0.000 1.047 2121 K HN 0.577 nan 8.250 nan 0.000 0.458 2122 L N 4.314 125.329 121.223 -0.347 0.000 2.268 2122 L HA 0.258 4.592 4.340 -0.010 0.000 0.289 2122 L C -0.242 176.523 176.870 -0.175 0.000 1.064 2122 L CA 0.017 54.748 54.840 -0.182 0.000 0.824 2122 L CB 0.680 42.680 42.059 -0.100 0.000 1.202 2122 L HN 0.548 nan 8.230 nan 0.000 0.433 2123 N N 2.728 121.340 118.700 -0.146 0.000 2.419 2123 N HA 0.386 5.120 4.740 -0.010 0.000 0.277 2123 N C -1.099 174.370 175.510 -0.068 0.000 1.006 2123 N CA -0.251 52.735 53.050 -0.107 0.000 0.923 2123 N CB 2.401 40.828 38.487 -0.101 0.000 1.140 2123 N HN 0.137 nan 8.380 nan 0.000 0.488 2124 V N 2.575 122.461 119.914 -0.047 0.000 2.350 2124 V HA 0.200 4.314 4.120 -0.010 0.000 0.285 2124 V C 0.140 176.230 176.094 -0.007 0.000 1.014 2124 V CA -0.744 61.538 62.300 -0.030 0.000 0.831 2124 V CB 1.364 33.172 31.823 -0.025 0.000 1.000 2124 V HN 0.507 nan 8.190 nan 0.000 0.433 2125 E N 2.636 122.834 120.200 -0.003 0.000 2.373 2125 E HA 0.190 4.534 4.350 -0.010 0.000 0.263 2125 E C 0.716 177.338 176.600 0.037 0.000 1.073 2125 E CA -0.170 56.238 56.400 0.013 0.000 0.894 2125 E CB 0.795 30.500 29.700 0.008 0.000 1.008 2125 E HN 0.566 nan 8.360 nan 0.000 0.420 2126 D N 1.897 122.324 120.400 0.044 0.000 2.092 2126 D HA -0.217 4.417 4.640 -0.010 0.000 0.193 2126 D C 1.498 177.845 176.300 0.078 0.000 0.994 2126 D CA 1.694 55.734 54.000 0.065 0.000 0.828 2126 D CB -0.040 40.792 40.800 0.053 0.000 0.963 2126 D HN 0.702 nan 8.370 nan 0.000 0.450 2127 E N 0.618 120.853 120.200 0.058 0.000 2.204 2127 E HA -0.165 4.179 4.350 -0.010 0.000 0.195 2127 E C 1.102 177.745 176.600 0.070 0.000 0.990 2127 E CA 1.100 57.537 56.400 0.061 0.000 0.821 2127 E CB -0.093 29.632 29.700 0.041 0.000 0.750 2127 E HN 0.183 nan 8.360 nan 0.000 0.477 2128 D N 1.169 121.605 120.400 0.059 0.000 2.149 2128 D HA -0.057 4.577 4.640 -0.010 0.000 0.201 2128 D C 2.166 178.523 176.300 0.095 0.000 0.972 2128 D CA 0.706 54.739 54.000 0.055 0.000 0.835 2128 D CB -0.090 40.721 40.800 0.018 0.000 0.966 2128 D HN 0.253 nan 8.370 nan 0.000 0.476 2129 L N 0.703 121.998 121.223 0.120 0.000 2.056 2129 L HA -0.174 4.160 4.340 -0.010 0.000 0.207 2129 L C 2.474 179.549 176.870 0.340 0.000 1.078 2129 L CA 0.994 55.961 54.840 0.212 0.000 0.749 2129 L CB -0.166 42.046 42.059 0.255 0.000 0.901 2129 L HN -0.062 nan 8.230 nan 0.000 0.433 2130 E N 0.773 121.129 120.200 0.259 0.000 2.077 2130 E HA -0.214 4.130 4.350 -0.010 0.000 0.193 2130 E C 2.048 178.763 176.600 0.192 0.000 0.989 2130 E CA 1.514 58.062 56.400 0.247 0.000 0.800 2130 E CB 0.040 29.828 29.700 0.146 0.000 0.746 2130 E HN 0.261 nan 8.360 nan 0.000 0.452 2131 K N -0.685 119.796 120.400 0.136 0.000 2.057 2131 K HA -0.127 4.187 4.320 -0.010 0.000 0.207 2131 K C 2.081 178.726 176.600 0.076 0.000 1.049 2131 K CA 1.345 57.685 56.287 0.088 0.000 0.931 2131 K CB -0.394 32.147 32.500 0.068 0.000 0.714 2131 K HN 0.168 nan 8.250 nan 0.000 0.440 2132 F N 0.152 120.071 119.950 -0.051 0.000 2.102 2132 F HA -0.176 4.342 4.527 -0.015 0.000 0.298 2132 F C 1.596 177.294 175.800 -0.169 0.000 1.105 2132 F CA 1.383 59.280 58.000 -0.173 0.000 1.239 2132 F CB -0.393 38.408 39.000 -0.331 0.000 0.991 2132 F HN 0.049 nan 8.300 nan 0.000 0.474 2133 W N 0.631 121.839 121.300 -0.153 0.000 2.402 2133 W HA -0.128 4.530 4.660 -0.003 0.000 0.286 2133 W C 2.484 178.873 176.519 -0.216 0.000 1.221 2133 W CA 0.995 58.191 57.345 -0.250 0.000 1.257 2133 W CB -0.344 29.104 29.460 -0.020 0.000 1.120 2133 W HN -0.078 nan 8.180 nan 0.000 0.551 2134 K N 0.919 121.368 120.400 0.081 0.000 2.025 2134 K HA -0.179 4.135 4.320 -0.010 0.000 0.207 2134 K C 1.855 178.428 176.600 -0.044 0.000 1.049 2134 K CA 1.451 57.755 56.287 0.029 0.000 0.933 2134 K CB -1.053 31.468 32.500 0.035 0.000 0.714 2134 K HN 0.106 nan 8.250 nan 0.000 0.438 2135 L N 0.789 121.949 121.223 -0.104 0.000 2.046 2135 L HA -0.130 4.204 4.340 -0.010 0.000 0.208 2135 L C 1.803 178.565 176.870 -0.180 0.000 1.077 2135 L CA 2.210 56.974 54.840 -0.127 0.000 0.747 2135 L CB -1.104 40.875 42.059 -0.133 0.000 0.896 2135 L HN 0.269 nan 8.230 nan 0.000 0.432 2136 T N 0.307 114.662 114.554 -0.332 0.000 2.746 2136 T HA -0.195 4.149 4.350 -0.010 0.000 0.267 2136 T C 1.577 176.215 174.700 -0.103 0.000 1.039 2136 T CA 1.679 63.590 62.100 -0.315 0.000 1.142 2136 T CB -0.320 68.203 68.868 -0.575 0.000 0.866 2136 T HN 0.716 nan 8.240 nan 0.000 0.444 2137 E N 1.066 121.242 120.200 -0.039 0.000 2.216 2137 E HA -0.124 4.220 4.350 -0.010 0.000 0.192 2137 E C 1.301 177.893 176.600 -0.014 0.000 0.988 2137 E CA 0.961 57.363 56.400 0.003 0.000 0.834 2137 E CB -0.224 29.493 29.700 0.029 0.000 0.772 2137 E HN 0.307 nan 8.360 nan 0.000 0.479 2138 D N 1.477 121.860 120.400 -0.029 0.000 2.178 2138 D HA -0.082 4.552 4.640 -0.010 0.000 0.201 2138 D C 1.333 177.618 176.300 -0.024 0.000 0.980 2138 D CA 0.935 54.921 54.000 -0.024 0.000 0.842 2138 D CB 0.060 40.843 40.800 -0.028 0.000 0.948 2138 D HN 0.055 nan 8.370 nan 0.000 0.472 2139 K N -0.123 120.256 120.400 -0.035 0.000 2.458 2139 K HA 0.192 4.506 4.320 -0.010 0.000 0.194 2139 K C 1.021 177.612 176.600 -0.016 0.000 1.024 2139 K CA 0.257 56.528 56.287 -0.027 0.000 1.108 2139 K CB 0.208 32.685 32.500 -0.038 0.000 0.846 2139 K HN 0.133 nan 8.250 nan 0.000 0.518 2140 G N 2.052 110.846 108.800 -0.010 0.000 2.221 2140 G HA2 -0.268 3.685 3.960 -0.010 0.000 0.265 2140 G HA3 -0.268 3.685 3.960 -0.010 0.000 0.265 2140 G C 0.023 174.928 174.900 0.008 0.000 1.041 2140 G CA -0.017 45.083 45.100 -0.000 0.000 0.807 2140 G HN 0.340 nan 8.290 nan 0.000 0.502 2141 I N 0.763 121.338 120.570 0.008 0.000 2.342 2141 I HA 0.196 4.360 4.170 -0.010 0.000 0.291 2141 I C 0.453 176.603 176.117 0.055 0.000 1.010 2141 I CA -0.731 60.584 61.300 0.025 0.000 1.308 2141 I CB 1.033 39.039 38.000 0.009 0.000 1.400 2141 I HN 0.067 nan 8.210 nan 0.000 0.488 2142 D N 6.040 126.475 120.400 0.058 0.000 2.382 2142 D HA 0.009 4.643 4.640 -0.010 0.000 0.245 2142 D C 0.938 177.310 176.300 0.119 0.000 1.120 2142 D CA 0.147 54.188 54.000 0.068 0.000 0.890 2142 D CB 1.190 42.019 40.800 0.048 0.000 1.201 2142 D HN 0.451 nan 8.370 nan 0.000 0.433 2143 K N 1.946 122.426 120.400 0.135 0.000 2.211 2143 K HA -0.201 4.113 4.320 -0.010 0.000 0.204 2143 K C 1.612 178.324 176.600 0.186 0.000 1.047 2143 K CA 1.273 57.690 56.287 0.217 0.000 0.935 2143 K CB 0.117 32.664 32.500 0.078 0.000 0.728 2143 K HN 0.324 nan 8.250 nan 0.000 0.452 2144 K N -0.101 120.363 120.400 0.107 0.000 2.486 2144 K HA -0.028 4.286 4.320 -0.010 0.000 0.194 2144 K C 0.396 177.047 176.600 0.086 0.000 1.033 2144 K CA 1.109 57.445 56.287 0.083 0.000 1.004 2144 K CB -0.136 32.391 32.500 0.046 0.000 0.798 2144 K HN 0.084 nan 8.250 nan 0.000 0.495 2145 N N 0.633 119.395 118.700 0.103 0.000 2.376 2145 N HA 0.138 4.872 4.740 -0.010 0.000 0.249 2145 N C -1.377 174.207 175.510 0.123 0.000 1.140 2145 N CA -0.343 52.761 53.050 0.091 0.000 0.870 2145 N CB 0.825 39.355 38.487 0.073 0.000 1.124 2145 N HN -0.086 nan 8.380 nan 0.000 0.505 2146 V N 1.208 121.218 119.914 0.159 0.000 2.588 2146 V HA 0.375 4.489 4.120 -0.010 0.000 0.304 2146 V C -0.081 176.103 176.094 0.149 0.000 1.042 2146 V CA -0.800 61.616 62.300 0.194 0.000 0.877 2146 V CB 2.238 34.237 31.823 0.293 0.000 0.996 2146 V HN -0.208 nan 8.190 nan 0.000 0.425 2147 V N 3.650 123.643 119.914 0.131 0.000 2.483 2147 V HA 0.385 4.499 4.120 -0.010 0.000 0.295 2147 V C 0.103 176.218 176.094 0.036 0.000 1.035 2147 V CA -0.667 61.629 62.300 -0.006 0.000 0.896 2147 V CB 1.784 33.475 31.823 -0.221 0.000 0.986 2147 V HN 0.944 nan 8.190 nan 0.000 0.447 2148 N N 2.640 121.315 118.700 -0.042 0.000 2.558 2148 N HA 0.308 5.042 4.740 -0.010 0.000 0.233 2148 N C 0.307 175.790 175.510 -0.044 0.000 1.038 2148 N CA -0.383 52.682 53.050 0.024 0.000 0.934 2148 N CB 0.373 38.879 38.487 0.032 0.000 1.175 2148 N HN 0.545 nan 8.380 nan 0.000 0.512 2149 F N 2.117 122.034 119.950 -0.056 0.000 2.259 2149 F HA -0.036 4.488 4.527 -0.005 0.000 0.298 2149 F C 1.793 177.570 175.800 -0.038 0.000 1.088 2149 F CA 0.129 58.099 58.000 -0.049 0.000 1.358 2149 F CB -0.090 38.869 39.000 -0.069 0.000 1.040 2149 F HN 0.490 nan 8.300 nan 0.000 0.505 2150 L N 0.341 121.647 121.223 0.139 0.000 2.046 2150 L HA -0.148 4.186 4.340 -0.010 0.000 0.208 2150 L C 2.194 179.107 176.870 0.072 0.000 1.077 2150 L CA 1.910 56.795 54.840 0.074 0.000 0.747 2150 L CB -0.712 41.370 42.059 0.039 0.000 0.896 2150 L HN -0.030 nan 8.230 nan 0.000 0.432 2151 E N -0.317 119.932 120.200 0.081 0.000 2.274 2151 E HA -0.115 4.228 4.350 -0.010 0.000 0.194 2151 E C 1.904 178.617 176.600 0.188 0.000 0.996 2151 E CA 0.552 57.045 56.400 0.156 0.000 0.840 2151 E CB -0.374 29.378 29.700 0.088 0.000 0.772 2151 E HN 0.577 nan 8.360 nan 0.000 0.491 2152 N N 1.204 119.936 118.700 0.053 0.000 2.171 2152 N HA -0.107 4.627 4.740 -0.010 0.000 0.184 2152 N C 1.623 177.142 175.510 0.014 0.000 1.021 2152 N CA 0.777 53.833 53.050 0.009 0.000 0.854 2152 N CB -0.137 38.297 38.487 -0.089 0.000 0.994 2152 N HN 0.329 nan 8.380 nan 0.000 0.426 2153 E N 0.472 120.680 120.200 0.013 0.000 2.150 2153 E HA -0.038 4.306 4.350 -0.010 0.000 0.193 2153 E C 1.078 177.656 176.600 -0.037 0.000 0.985 2153 E CA 0.567 56.955 56.400 -0.021 0.000 0.814 2153 E CB -0.209 29.492 29.700 0.002 0.000 0.752 2153 E HN 0.480 nan 8.360 nan 0.000 0.466 2154 N N -0.212 118.467 118.700 -0.035 0.000 2.494 2154 N HA -0.065 4.669 4.740 -0.010 0.000 0.182 2154 N C -0.176 175.047 175.510 -0.479 0.000 1.076 2154 N CA 0.309 53.230 53.050 -0.214 0.000 0.908 2154 N CB 0.199 38.529 38.487 -0.261 0.000 0.967 2154 N HN 0.155 nan 8.380 nan 0.000 0.449 2155 H N -0.621 118.422 119.070 -0.045 0.000 2.439 2155 H HA 0.241 4.791 4.556 -0.011 0.000 0.228 2155 H C -2.231 173.070 175.328 -0.044 0.000 1.423 2155 H CA -1.456 54.566 56.048 -0.044 0.000 1.386 2155 H CB 0.646 30.378 29.762 -0.050 0.000 1.641 2155 H HN 0.160 nan 8.280 nan 0.000 0.508 2156 P HA 0.183 nan 4.420 nan 0.000 0.297 2156 P C -0.183 177.114 177.300 -0.005 0.000 1.303 2156 P CA -0.114 62.925 63.100 -0.102 0.000 0.753 2156 P CB 1.702 33.290 31.700 -0.187 0.000 1.281 2157 H N 0.000 119.063 119.070 -0.012 0.000 2.539 2157 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 2157 H CA 0.000 56.063 56.048 0.025 0.000 1.023 2157 H CB 0.000 29.773 29.762 0.019 0.000 1.292 2157 H HN 0.000 nan 8.280 nan 0.000 0.496