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 2vw9_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MFNKVIMVGR LTRNVELKYL PSGSAAATIG LATSRRFKKQ DGTLGEEVCF DATA SEQUENCE IDARLFGRTA EIANQYLSKG SSVLIEGRLT YESWMDQTGK KNSRHTITAD DATA SEQUENCE SLQFMD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.378 176.300 0.129 0.000 1.140 2001 M CA 0.000 55.356 55.300 0.093 0.000 0.988 2001 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2002 F N 3.188 123.141 119.950 0.006 0.000 2.572 2002 F HA 0.291 4.818 4.527 -0.001 0.000 0.370 2002 F C 0.105 175.910 175.800 0.009 0.000 1.103 2002 F CA 0.811 58.815 58.000 0.006 0.000 1.286 2002 F CB 0.325 39.327 39.000 0.003 0.000 1.105 2002 F HN 0.608 nan 8.300 nan 0.000 0.583 2003 N N 5.060 123.392 118.700 -0.612 0.000 2.621 2003 N HA 0.230 4.968 4.740 -0.002 0.000 0.271 2003 N C -1.786 173.385 175.510 -0.566 0.000 1.181 2003 N CA -0.673 52.129 53.050 -0.413 0.000 0.805 2003 N CB 0.476 38.855 38.487 -0.179 0.000 1.351 2003 N HN 0.510 nan 8.380 nan 0.000 0.539 2004 K N 2.265 122.327 120.400 -0.565 0.000 2.316 2004 K HA 0.600 4.918 4.320 -0.002 0.000 0.251 2004 K C -1.665 174.841 176.600 -0.158 0.000 0.934 2004 K CA -0.550 55.503 56.287 -0.389 0.000 0.802 2004 K CB 1.929 34.181 32.500 -0.414 0.000 1.171 2004 K HN 0.114 nan 8.250 nan 0.000 0.426 2005 V N 5.481 125.335 119.914 -0.101 0.000 2.623 2005 V HA 0.546 4.664 4.120 -0.002 0.000 0.304 2005 V C -0.891 175.184 176.094 -0.031 0.000 1.054 2005 V CA -0.697 61.573 62.300 -0.050 0.000 0.882 2005 V CB 1.656 33.456 31.823 -0.037 0.000 1.002 2005 V HN 0.689 nan 8.190 nan 0.000 0.424 2006 I N 5.894 126.453 120.570 -0.017 0.000 2.478 2006 I HA 0.661 4.829 4.170 -0.002 0.000 0.287 2006 I C -0.516 175.595 176.117 -0.010 0.000 1.042 2006 I CA -0.291 61.003 61.300 -0.011 0.000 1.067 2006 I CB 1.735 39.734 38.000 -0.001 0.000 1.233 2006 I HN 0.682 nan 8.210 nan 0.000 0.431 2007 M N 6.909 126.502 119.600 -0.011 0.000 2.421 2007 M HA 0.641 5.119 4.480 -0.002 0.000 0.287 2007 M C -2.155 174.140 176.300 -0.008 0.000 1.183 2007 M CA -0.569 54.725 55.300 -0.010 0.000 0.916 2007 M CB 2.484 35.077 32.600 -0.011 0.000 1.701 2007 M HN 0.238 nan 8.290 nan 0.000 0.470 2008 V N 3.215 123.124 119.914 -0.008 0.000 2.435 2008 V HA 0.959 5.078 4.120 -0.002 0.000 0.290 2008 V C 0.319 176.411 176.094 -0.003 0.000 1.030 2008 V CA -0.070 62.229 62.300 -0.002 0.000 0.881 2008 V CB 1.255 33.078 31.823 -0.001 0.000 0.983 2008 V HN 1.006 nan 8.190 nan 0.000 0.445 2009 G N 4.187 112.991 108.800 0.006 0.000 2.677 2009 G HA2 0.603 4.562 3.960 -0.002 0.000 0.291 2009 G HA3 0.603 4.562 3.960 -0.002 0.000 0.291 2009 G C -1.432 173.481 174.900 0.022 0.000 1.435 2009 G CA -0.997 44.105 45.100 0.004 0.000 0.826 2009 G HN 0.519 nan 8.290 nan 0.000 0.491 2010 R N -0.296 120.218 120.500 0.022 0.000 2.486 2010 R HA 0.477 4.816 4.340 -0.002 0.000 0.286 2010 R C -0.615 175.715 176.300 0.050 0.000 0.999 2010 R CA -0.795 55.327 56.100 0.037 0.000 0.993 2010 R CB 1.630 31.950 30.300 0.034 0.000 1.084 2010 R HN 0.266 nan 8.270 nan 0.000 0.487 2011 L N 1.495 122.749 121.223 0.052 0.000 2.416 2011 L HA 0.041 4.380 4.340 -0.002 0.000 0.272 2011 L C 1.640 178.547 176.870 0.063 0.000 1.161 2011 L CA 0.786 55.658 54.840 0.053 0.000 0.845 2011 L CB 1.206 43.290 42.059 0.041 0.000 1.119 2011 L HN 0.802 nan 8.230 nan 0.000 0.464 2012 T N 0.202 114.802 114.554 0.078 0.000 3.107 2012 T HA 0.242 4.591 4.350 -0.002 0.000 0.249 2012 T C 0.515 175.242 174.700 0.043 0.000 1.096 2012 T CA -0.134 62.019 62.100 0.088 0.000 1.012 2012 T CB -0.085 68.870 68.868 0.145 0.000 0.977 2012 T HN 0.664 nan 8.240 nan 0.000 0.527 2013 R N -0.782 119.735 120.500 0.028 0.000 2.764 2013 R HA 0.396 4.735 4.340 -0.002 0.000 0.276 2013 R C -1.697 174.605 176.300 0.004 0.000 1.021 2013 R CA -1.049 55.056 56.100 0.009 0.000 0.870 2013 R CB 0.235 30.533 30.300 -0.003 0.000 1.293 2013 R HN -0.113 nan 8.270 nan 0.000 0.469 2014 N N 0.048 118.744 118.700 -0.006 0.000 2.424 2014 N HA 0.183 4.922 4.740 -0.002 0.000 0.257 2014 N C -0.216 175.284 175.510 -0.018 0.000 1.250 2014 N CA -0.292 52.752 53.050 -0.011 0.000 0.946 2014 N CB 1.051 39.529 38.487 -0.015 0.000 1.175 2014 N HN 0.311 nan 8.380 nan 0.000 0.477 2015 V N 1.172 121.073 119.914 -0.021 0.000 2.655 2015 V HA 0.008 4.127 4.120 -0.002 0.000 0.300 2015 V C 0.515 176.582 176.094 -0.044 0.000 1.044 2015 V CA 0.243 62.524 62.300 -0.032 0.000 1.095 2015 V CB 0.100 31.905 31.823 -0.030 0.000 0.952 2015 V HN 0.542 nan 8.190 nan 0.000 0.485 2016 E N 3.798 123.962 120.200 -0.060 0.000 2.102 2016 E HA 0.560 4.908 4.350 -0.002 0.000 0.263 2016 E C -0.942 175.601 176.600 -0.096 0.000 0.894 2016 E CA -0.429 55.931 56.400 -0.068 0.000 0.746 2016 E CB 1.788 31.448 29.700 -0.067 0.000 1.129 2016 E HN 0.548 nan 8.360 nan 0.000 0.416 2017 L N 3.978 125.145 121.223 -0.093 0.000 2.365 2017 L HA 0.530 4.868 4.340 -0.002 0.000 0.273 2017 L C -0.946 175.850 176.870 -0.124 0.000 1.000 2017 L CA -0.270 54.483 54.840 -0.144 0.000 0.819 2017 L CB 0.878 42.847 42.059 -0.150 0.000 1.284 2017 L HN 0.455 nan 8.230 nan 0.000 0.418 2018 K N 2.270 122.558 120.400 -0.188 0.000 2.399 2018 K HA 0.571 4.889 4.320 -0.002 0.000 0.260 2018 K C -1.759 174.699 176.600 -0.238 0.000 1.049 2018 K CA -0.888 55.346 56.287 -0.088 0.000 0.890 2018 K CB 1.514 33.992 32.500 -0.036 0.000 1.430 2018 K HN 0.402 nan 8.250 nan 0.000 0.459 2019 Y N 0.085 120.385 120.300 0.001 0.000 2.462 2019 Y HA 0.414 4.963 4.550 -0.002 0.000 0.346 2019 Y C -0.310 175.604 175.900 0.022 0.000 0.976 2019 Y CA -0.922 57.188 58.100 0.015 0.000 1.044 2019 Y CB 1.994 40.461 38.460 0.011 0.000 1.230 2019 Y HN 0.343 nan 8.280 nan 0.000 0.455 2020 L N 4.061 125.386 121.223 0.170 0.000 2.439 2020 L HA 0.363 4.701 4.340 -0.002 0.000 0.259 2020 L C -1.493 175.441 176.870 0.107 0.000 1.129 2020 L CA -1.746 53.163 54.840 0.115 0.000 0.803 2020 L CB 0.608 42.727 42.059 0.100 0.000 1.161 2020 L HN 0.453 nan 8.230 nan 0.000 0.462 2021 P HA -0.213 nan 4.420 nan 0.000 0.216 2021 P C 1.697 179.028 177.300 0.051 0.000 1.153 2021 P CA 1.622 64.752 63.100 0.051 0.000 0.858 2021 P CB 0.113 31.834 31.700 0.034 0.000 0.789 2022 S N -1.736 113.995 115.700 0.053 0.000 2.402 2022 S HA -0.082 4.386 4.470 -0.002 0.000 0.233 2022 S C 1.822 176.461 174.600 0.065 0.000 1.030 2022 S CA 1.643 59.872 58.200 0.048 0.000 1.003 2022 S CB -1.332 61.895 63.200 0.044 0.000 0.813 2022 S HN 0.340 nan 8.310 nan 0.000 0.477 2023 G N 0.258 109.119 108.800 0.102 0.000 2.211 2023 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.201 2023 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.201 2023 G C 0.122 175.164 174.900 0.238 0.000 0.997 2023 G CA 0.048 45.230 45.100 0.137 0.000 0.652 2023 G HN 1.339 nan 8.290 nan 0.000 0.500 2024 S N 0.507 116.317 115.700 0.183 0.000 2.584 2024 S HA 0.800 5.269 4.470 -0.002 0.000 0.273 2024 S C 0.660 175.329 174.600 0.114 0.000 1.311 2024 S CA 0.299 58.600 58.200 0.169 0.000 1.034 2024 S CB 2.115 65.386 63.200 0.119 0.000 0.939 2024 S HN 1.789 nan 8.310 nan 0.000 0.513 2025 A N 1.465 124.267 122.820 -0.029 0.000 2.366 2025 A HA 0.687 5.006 4.320 -0.002 0.000 0.249 2025 A C 0.323 177.807 177.584 -0.165 0.000 1.084 2025 A CA -0.254 51.563 52.037 -0.366 0.000 0.794 2025 A CB -0.132 18.603 19.000 -0.441 0.000 1.034 2025 A HN 1.820 nan 8.150 nan 0.000 0.491 2026 A N 0.185 122.844 122.820 -0.269 0.000 2.466 2026 A HA 0.709 5.027 4.320 -0.002 0.000 0.284 2026 A C -0.322 177.071 177.584 -0.319 0.000 1.049 2026 A CA 0.300 52.167 52.037 -0.283 0.000 0.760 2026 A CB 0.646 19.577 19.000 -0.116 0.000 1.274 2026 A HN 2.330 nan 8.150 nan 0.000 0.412 2027 A N 1.313 123.917 122.820 -0.361 0.000 2.435 2027 A HA 1.008 5.327 4.320 -0.002 0.000 0.296 2027 A C -0.239 177.191 177.584 -0.257 0.000 1.147 2027 A CA -0.639 51.245 52.037 -0.256 0.000 0.775 2027 A CB 1.546 20.432 19.000 -0.189 0.000 1.340 2027 A HN 0.969 nan 8.150 nan 0.000 0.427 2028 T N 1.129 115.581 114.554 -0.171 0.000 2.916 2028 T HA 0.613 4.962 4.350 -0.002 0.000 0.298 2028 T C -0.529 174.119 174.700 -0.086 0.000 1.031 2028 T CA -0.109 61.907 62.100 -0.139 0.000 0.993 2028 T CB 0.946 69.738 68.868 -0.127 0.000 1.045 2028 T HN 0.899 nan 8.240 nan 0.000 0.454 2029 I N -0.809 119.725 120.570 -0.060 0.000 2.785 2029 I HA 0.954 5.123 4.170 -0.002 0.000 0.302 2029 I C -0.029 176.086 176.117 -0.003 0.000 1.069 2029 I CA -1.281 60.004 61.300 -0.025 0.000 1.045 2029 I CB 2.221 40.216 38.000 -0.009 0.000 1.236 2029 I HN 0.718 nan 8.210 nan 0.000 0.429 2030 G N 5.053 113.863 108.800 0.017 0.000 2.372 2030 G HA2 0.685 4.644 3.960 -0.002 0.000 0.323 2030 G HA3 0.685 4.644 3.960 -0.002 0.000 0.323 2030 G C -1.042 173.901 174.900 0.072 0.000 1.152 2030 G CA -0.637 44.491 45.100 0.046 0.000 0.906 2030 G HN 0.580 nan 8.290 nan 0.000 0.460 2031 L N 0.927 122.207 121.223 0.095 0.000 2.323 2031 L HA 0.853 5.192 4.340 -0.002 0.000 0.265 2031 L C 0.146 177.083 176.870 0.111 0.000 1.012 2031 L CA -1.093 53.798 54.840 0.085 0.000 0.820 2031 L CB 2.492 44.579 42.059 0.047 0.000 1.334 2031 L HN 0.631 nan 8.230 nan 0.000 0.427 2032 A N 0.510 123.354 122.820 0.041 0.000 2.398 2032 A HA 0.715 5.034 4.320 -0.002 0.000 0.301 2032 A C -0.868 176.654 177.584 -0.103 0.000 1.041 2032 A CA -0.443 51.542 52.037 -0.087 0.000 0.711 2032 A CB 1.933 20.911 19.000 -0.036 0.000 1.240 2032 A HN 0.519 nan 8.150 nan 0.000 0.420 2033 T N 1.169 115.626 114.554 -0.162 0.000 2.928 2033 T HA 0.657 5.005 4.350 -0.002 0.000 0.296 2033 T C -0.353 174.271 174.700 -0.126 0.000 1.000 2033 T CA 0.145 62.185 62.100 -0.101 0.000 0.989 2033 T CB 0.730 69.559 68.868 -0.064 0.000 1.005 2033 T HN 1.422 nan 8.240 nan 0.000 0.442 2034 S N 4.469 120.119 115.700 -0.083 0.000 2.578 2034 S HA 0.784 5.253 4.470 -0.002 0.000 0.301 2034 S C -0.462 174.129 174.600 -0.015 0.000 1.091 2034 S CA -1.075 57.088 58.200 -0.061 0.000 1.032 2034 S CB 1.904 65.073 63.200 -0.051 0.000 1.064 2034 S HN 0.866 nan 8.310 nan 0.000 0.508 2035 R N 0.549 121.061 120.500 0.021 0.000 2.561 2035 R HA 0.522 4.860 4.340 -0.002 0.000 0.297 2035 R C -1.392 174.995 176.300 0.145 0.000 0.969 2035 R CA -0.706 55.431 56.100 0.061 0.000 0.879 2035 R CB 1.267 31.592 30.300 0.041 0.000 1.178 2035 R HN 0.731 nan 8.270 nan 0.000 0.445 2036 R N 3.236 123.811 120.500 0.126 0.000 2.407 2036 R HA 0.364 4.702 4.340 -0.002 0.000 0.303 2036 R C -1.141 175.296 176.300 0.228 0.000 0.981 2036 R CA -0.359 55.813 56.100 0.121 0.000 0.905 2036 R CB 0.946 31.262 30.300 0.028 0.000 1.099 2036 R HN 0.497 nan 8.270 nan 0.000 0.459 2037 F N -1.658 118.286 119.950 -0.011 0.000 2.828 2037 F HA 0.473 4.998 4.527 -0.002 0.000 0.355 2037 F C -0.101 175.695 175.800 -0.006 0.000 1.200 2037 F CA -1.460 56.535 58.000 -0.008 0.000 1.062 2037 F CB 0.648 39.643 39.000 -0.008 0.000 1.351 2037 F HN 0.394 nan 8.300 nan 0.000 0.504 2038 K N 1.327 121.706 120.400 -0.035 0.000 2.502 2038 K HA 0.627 4.945 4.320 -0.002 0.000 0.244 2038 K C 0.370 176.988 176.600 0.030 0.000 1.249 2038 K CA 0.301 56.547 56.287 -0.070 0.000 1.193 2038 K CB -0.212 32.259 32.500 -0.049 0.000 1.674 2038 K HN 0.981 nan 8.250 nan 0.000 0.302 2039 K N 0.225 120.693 120.400 0.112 0.000 2.436 2039 K HA 0.100 4.419 4.320 -0.002 0.000 0.198 2039 K C 1.159 177.841 176.600 0.136 0.000 1.174 2039 K CA 0.753 57.138 56.287 0.165 0.000 0.951 2039 K CB -0.250 32.411 32.500 0.270 0.000 1.040 2039 K HN 0.845 nan 8.250 nan 0.000 0.536 2040 Q N -0.054 119.832 119.800 0.142 0.000 2.500 2040 Q HA 0.413 4.752 4.340 -0.002 0.000 0.215 2040 Q C 0.320 176.351 176.000 0.050 0.000 1.062 2040 Q CA -0.053 55.815 55.803 0.109 0.000 0.996 2040 Q CB -0.521 28.289 28.738 0.119 0.000 1.239 2040 Q HN 0.352 nan 8.270 nan 0.000 0.578 2041 D N 0.111 120.538 120.400 0.045 0.000 2.659 2041 D HA 0.313 4.952 4.640 -0.002 0.000 0.275 2041 D C 1.216 177.524 176.300 0.013 0.000 1.407 2041 D CA 0.700 54.716 54.000 0.026 0.000 1.033 2041 D CB -1.227 39.588 40.800 0.025 0.000 1.139 2041 D HN 0.898 nan 8.370 nan 0.000 0.565 2042 G N 1.109 109.914 108.800 0.008 0.000 5.347 2042 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.299 2042 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.299 2042 G C 1.124 176.014 174.900 -0.017 0.000 1.492 2042 G CA 1.038 46.136 45.100 -0.003 0.000 0.991 2042 G HN 1.297 nan 8.290 nan 0.000 0.749 2043 T N 0.155 114.689 114.554 -0.034 0.000 2.849 2043 T HA 0.670 5.019 4.350 -0.002 0.000 0.272 2043 T C -0.292 174.338 174.700 -0.117 0.000 1.046 2043 T CA 0.374 62.437 62.100 -0.062 0.000 0.983 2043 T CB 0.790 69.624 68.868 -0.058 0.000 1.721 2043 T HN 1.334 nan 8.240 nan 0.000 0.594 2044 L N 0.886 122.014 121.223 -0.158 0.000 2.289 2044 L HA 0.834 5.173 4.340 -0.002 0.000 0.285 2044 L C 0.003 176.618 176.870 -0.425 0.000 1.049 2044 L CA -0.016 54.665 54.840 -0.265 0.000 0.804 2044 L CB 0.832 42.787 42.059 -0.173 0.000 1.195 2044 L HN 0.566 nan 8.230 nan 0.000 0.428 2045 G N 2.654 110.924 108.800 -0.883 0.000 2.568 2045 G HA2 0.620 4.579 3.960 -0.002 0.000 0.313 2045 G HA3 0.620 4.579 3.960 -0.002 0.000 0.313 2045 G C -1.564 172.862 174.900 -0.790 0.000 1.227 2045 G CA -0.530 43.883 45.100 -1.144 0.000 0.979 2045 G HN 0.781 nan 8.290 nan 0.000 0.486 2046 E N -0.571 119.502 120.200 -0.212 0.000 2.291 2046 E HA 0.420 4.768 4.350 -0.002 0.000 0.276 2046 E C -1.098 175.636 176.600 0.224 0.000 0.896 2046 E CA -0.578 55.868 56.400 0.076 0.000 0.774 2046 E CB 1.587 31.284 29.700 -0.005 0.000 1.227 2046 E HN 0.578 nan 8.360 nan 0.000 0.413 2047 E N 2.197 122.539 120.200 0.236 0.000 2.222 2047 E HA 0.637 4.986 4.350 -0.002 0.000 0.267 2047 E C -0.985 175.605 176.600 -0.016 0.000 0.884 2047 E CA -1.164 55.302 56.400 0.110 0.000 0.764 2047 E CB 2.317 32.059 29.700 0.069 0.000 1.169 2047 E HN 0.124 nan 8.360 nan 0.000 0.413 2048 V N 1.769 121.619 119.914 -0.107 0.000 2.448 2048 V HA 0.261 4.380 4.120 -0.002 0.000 0.295 2048 V C -0.584 175.271 176.094 -0.399 0.000 1.025 2048 V CA -1.006 61.108 62.300 -0.311 0.000 0.859 2048 V CB 1.581 33.104 31.823 -0.501 0.000 0.988 2048 V HN 0.992 nan 8.190 nan 0.000 0.431 2049 C N 6.627 125.718 119.300 -0.348 0.000 2.273 2049 C HA 0.713 5.172 4.460 -0.002 0.000 0.328 2049 C C -0.319 174.492 174.990 -0.298 0.000 1.275 2049 C CA -0.622 58.260 59.018 -0.225 0.000 1.704 2049 C CB -1.077 26.602 27.740 -0.101 0.000 2.326 2049 C HN 0.700 nan 8.230 nan 0.000 0.517 2050 F N 6.173 126.136 119.950 0.022 0.000 2.420 2050 F HA 0.756 5.282 4.527 -0.002 0.000 0.342 2050 F C 0.344 176.159 175.800 0.025 0.000 1.113 2050 F CA -0.453 57.560 58.000 0.022 0.000 1.059 2050 F CB 1.122 40.136 39.000 0.023 0.000 1.128 2050 F HN 0.508 nan 8.300 nan 0.000 0.475 2051 I N 1.787 122.479 120.570 0.203 0.000 2.882 2051 I HA 0.257 4.426 4.170 -0.002 0.000 0.298 2051 I C -1.791 174.381 176.117 0.093 0.000 1.462 2051 I CA -0.586 60.792 61.300 0.129 0.000 1.000 2051 I CB 1.989 40.043 38.000 0.090 0.000 1.340 2051 I HN 0.404 nan 8.210 nan 0.000 0.462 2052 D N 4.477 124.917 120.400 0.067 0.000 2.193 2052 D HA 0.742 5.380 4.640 -0.002 0.000 0.249 2052 D C -0.694 175.616 176.300 0.018 0.000 1.034 2052 D CA 0.096 54.115 54.000 0.032 0.000 0.902 2052 D CB 2.003 42.809 40.800 0.009 0.000 1.182 2052 D HN 0.624 nan 8.370 nan 0.000 0.436 2053 A N 2.123 124.939 122.820 -0.007 0.000 2.355 2053 A HA 0.639 4.958 4.320 -0.002 0.000 0.317 2053 A C -0.500 177.040 177.584 -0.074 0.000 1.094 2053 A CA -0.885 51.141 52.037 -0.020 0.000 0.764 2053 A CB 1.075 20.068 19.000 -0.011 0.000 1.230 2053 A HN 0.306 nan 8.150 nan 0.000 0.448 2054 R N 1.377 121.824 120.500 -0.089 0.000 2.297 2054 R HA 0.583 4.922 4.340 -0.002 0.000 0.308 2054 R C -1.190 174.918 176.300 -0.320 0.000 1.029 2054 R CA -0.564 55.395 56.100 -0.233 0.000 0.929 2054 R CB 0.666 30.876 30.300 -0.151 0.000 1.046 2054 R HN 0.494 nan 8.270 nan 0.000 0.461 2055 L N 3.509 124.418 121.223 -0.524 0.000 2.354 2055 L HA 0.611 4.949 4.340 -0.002 0.000 0.269 2055 L C -0.412 176.015 176.870 -0.737 0.000 1.005 2055 L CA -0.602 53.998 54.840 -0.401 0.000 0.819 2055 L CB 1.084 43.019 42.059 -0.206 0.000 1.311 2055 L HN 0.461 nan 8.230 nan 0.000 0.423 2056 F N -0.597 119.336 119.950 -0.029 0.000 2.650 2056 F HA 0.698 5.223 4.527 -0.002 0.000 0.320 2056 F C 1.065 176.851 175.800 -0.025 0.000 1.091 2056 F CA 0.023 58.003 58.000 -0.034 0.000 0.962 2056 F CB 1.627 40.613 39.000 -0.023 0.000 1.363 2056 F HN 0.690 nan 8.300 nan 0.000 0.482 2057 G N 1.337 110.257 108.800 0.200 0.000 2.602 2057 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.306 2057 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.306 2057 G C 0.918 175.860 174.900 0.070 0.000 1.301 2057 G CA 0.979 46.147 45.100 0.114 0.000 0.974 2057 G HN 0.875 nan 8.290 nan 0.000 0.547 2058 R N -0.370 120.176 120.500 0.077 0.000 2.193 2058 R HA 0.033 4.372 4.340 -0.002 0.000 0.229 2058 R C 2.794 179.139 176.300 0.076 0.000 1.110 2058 R CA 2.539 58.685 56.100 0.077 0.000 0.988 2058 R CB -0.743 29.603 30.300 0.078 0.000 0.871 2058 R HN 0.574 nan 8.270 nan 0.000 0.458 2059 T N -0.020 114.573 114.554 0.065 0.000 2.746 2059 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 2059 T C 1.831 176.558 174.700 0.043 0.000 1.039 2059 T CA 1.333 63.468 62.100 0.058 0.000 1.142 2059 T CB -0.388 68.506 68.868 0.043 0.000 0.866 2059 T HN 0.434 nan 8.240 nan 0.000 0.444 2060 A N 1.724 124.540 122.820 -0.005 0.000 1.933 2060 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 2060 A C 2.221 179.784 177.584 -0.036 0.000 1.175 2060 A CA 1.584 53.581 52.037 -0.067 0.000 0.628 2060 A CB -0.509 18.399 19.000 -0.154 0.000 0.814 2060 A HN 0.590 nan 8.150 nan 0.000 0.444 2061 E N -0.354 119.844 120.200 -0.002 0.000 2.047 2061 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 2061 E C 1.890 178.541 176.600 0.086 0.000 0.987 2061 E CA 1.269 57.687 56.400 0.030 0.000 0.799 2061 E CB -0.322 29.420 29.700 0.069 0.000 0.752 2061 E HN 0.692 nan 8.360 nan 0.000 0.449 2062 I N 1.401 122.070 120.570 0.165 0.000 2.286 2062 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 2062 I C 2.552 178.871 176.117 0.337 0.000 1.115 2062 I CA 1.010 62.510 61.300 0.334 0.000 1.392 2062 I CB -0.274 37.944 38.000 0.364 0.000 1.065 2062 I HN 0.077 nan 8.210 nan 0.000 0.418 2063 A N 0.450 123.397 122.820 0.211 0.000 1.902 2063 A HA -0.262 4.056 4.320 -0.002 0.000 0.217 2063 A C 2.205 179.833 177.584 0.073 0.000 1.181 2063 A CA 2.054 54.190 52.037 0.165 0.000 0.623 2063 A CB -0.935 18.115 19.000 0.083 0.000 0.818 2063 A HN 0.530 nan 8.150 nan 0.000 0.443 2064 N N -0.079 118.634 118.700 0.020 0.000 2.188 2064 N HA -0.226 4.513 4.740 -0.002 0.000 0.184 2064 N C 2.018 177.481 175.510 -0.079 0.000 1.018 2064 N CA 1.652 54.684 53.050 -0.031 0.000 0.858 2064 N CB -0.109 38.352 38.487 -0.044 0.000 0.989 2064 N HN 0.820 nan 8.380 nan 0.000 0.426 2065 Q N -1.303 118.416 119.800 -0.135 0.000 2.187 2065 Q HA -0.097 4.241 4.340 -0.002 0.000 0.199 2065 Q C 0.665 176.356 176.000 -0.515 0.000 0.957 2065 Q CA 1.205 56.789 55.803 -0.365 0.000 0.857 2065 Q CB -0.208 28.200 28.738 -0.549 0.000 0.929 2065 Q HN 0.499 nan 8.270 nan 0.000 0.453 2066 Y N 0.440 120.663 120.300 -0.128 0.000 2.442 2066 Y HA 0.377 4.926 4.550 -0.001 0.000 0.250 2066 Y C 0.494 176.251 175.900 -0.238 0.000 1.113 2066 Y CA -0.509 57.435 58.100 -0.260 0.000 1.273 2066 Y CB 0.884 39.004 38.460 -0.567 0.000 1.138 2066 Y HN -0.061 nan 8.280 nan 0.000 0.522 2067 L N 0.025 121.245 121.223 -0.005 0.000 2.322 2067 L HA 0.698 5.037 4.340 -0.002 0.000 0.269 2067 L C 0.073 176.939 176.870 -0.007 0.000 1.012 2067 L CA -0.786 54.057 54.840 0.004 0.000 0.815 2067 L CB 1.948 44.045 42.059 0.063 0.000 1.295 2067 L HN -0.027 nan 8.230 nan 0.000 0.438 2068 S N 0.040 115.740 115.700 0.000 0.000 2.643 2068 S HA 0.345 4.813 4.470 -0.002 0.000 0.270 2068 S C -1.028 173.577 174.600 0.008 0.000 1.166 2068 S CA -1.069 57.129 58.200 -0.003 0.000 0.815 2068 S CB 1.466 64.657 63.200 -0.014 0.000 1.139 2068 S HN 0.581 nan 8.310 nan 0.000 0.472 2069 K N 0.078 120.482 120.400 0.007 0.000 2.530 2069 K HA 0.328 4.647 4.320 -0.002 0.000 0.280 2069 K C 1.412 178.024 176.600 0.019 0.000 1.004 2069 K CA 1.768 58.064 56.287 0.015 0.000 1.071 2069 K CB -0.613 31.894 32.500 0.011 0.000 0.876 2069 K HN 1.571 nan 8.250 nan 0.000 0.487 2070 G N 2.121 110.938 108.800 0.029 0.000 2.268 2070 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.240 2070 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.240 2070 G C -0.001 174.917 174.900 0.030 0.000 1.010 2070 G CA 0.222 45.339 45.100 0.029 0.000 0.618 2070 G HN 0.659 nan 8.290 nan 0.000 0.516 2071 S N 0.294 116.013 115.700 0.031 0.000 2.568 2071 S HA 0.483 4.952 4.470 -0.002 0.000 0.282 2071 S C 0.482 175.113 174.600 0.053 0.000 1.338 2071 S CA 0.748 58.971 58.200 0.038 0.000 1.045 2071 S CB 1.598 64.821 63.200 0.040 0.000 0.873 2071 S HN 0.813 nan 8.310 nan 0.000 0.516 2072 S N 1.304 117.040 115.700 0.061 0.000 2.489 2072 S HA 0.698 5.166 4.470 -0.002 0.000 0.291 2072 S C -0.536 174.121 174.600 0.094 0.000 1.151 2072 S CA -0.662 57.575 58.200 0.061 0.000 1.082 2072 S CB 0.275 63.504 63.200 0.048 0.000 1.019 2072 S HN 0.740 nan 8.310 nan 0.000 0.492 2073 V N 3.311 123.273 119.914 0.079 0.000 3.147 2073 V HA 0.710 4.828 4.120 -0.002 0.000 0.306 2073 V C -1.573 174.540 176.094 0.032 0.000 1.209 2073 V CA -1.110 61.242 62.300 0.087 0.000 1.023 2073 V CB 1.948 33.843 31.823 0.120 0.000 1.059 2073 V HN 0.722 nan 8.190 nan 0.000 0.435 2074 L N 5.225 126.447 121.223 -0.002 0.000 2.296 2074 L HA 0.766 5.105 4.340 -0.002 0.000 0.286 2074 L C -0.497 176.352 176.870 -0.036 0.000 1.023 2074 L CA -0.440 54.387 54.840 -0.022 0.000 0.812 2074 L CB 0.906 42.943 42.059 -0.038 0.000 1.223 2074 L HN 0.999 nan 8.230 nan 0.000 0.421 2075 I N 1.602 122.159 120.570 -0.022 0.000 2.646 2075 I HA 0.622 4.791 4.170 -0.002 0.000 0.299 2075 I C -0.852 175.252 176.117 -0.022 0.000 1.036 2075 I CA -0.561 60.725 61.300 -0.024 0.000 1.074 2075 I CB 2.620 40.614 38.000 -0.010 0.000 1.258 2075 I HN 0.611 nan 8.210 nan 0.000 0.430 2076 E N 3.461 123.647 120.200 -0.024 0.000 2.238 2076 E HA 0.755 5.104 4.350 -0.002 0.000 0.267 2076 E C -0.334 176.256 176.600 -0.016 0.000 0.887 2076 E CA -0.805 55.583 56.400 -0.020 0.000 0.769 2076 E CB 2.389 32.078 29.700 -0.019 0.000 1.187 2076 E HN 1.020 nan 8.360 nan 0.000 0.416 2077 G N 1.800 110.584 108.800 -0.025 0.000 2.485 2077 G HA2 0.283 4.242 3.960 -0.002 0.000 0.182 2077 G HA3 0.283 4.242 3.960 -0.002 0.000 0.182 2077 G C -1.454 173.414 174.900 -0.053 0.000 1.172 2077 G CA -0.748 44.338 45.100 -0.022 0.000 0.996 2077 G HN 0.520 nan 8.290 nan 0.000 0.496 2078 R N -1.161 119.319 120.500 -0.032 0.000 2.836 2078 R HA 0.809 5.148 4.340 -0.002 0.000 0.269 2078 R C -1.460 174.838 176.300 -0.003 0.000 1.010 2078 R CA -0.877 55.193 56.100 -0.052 0.000 0.930 2078 R CB 1.748 32.012 30.300 -0.060 0.000 1.218 2078 R HN 0.601 nan 8.270 nan 0.000 0.473 2079 L N 1.026 122.248 121.223 -0.001 0.000 2.331 2079 L HA 0.387 4.725 4.340 -0.002 0.000 0.278 2079 L C -0.853 176.079 176.870 0.104 0.000 1.106 2079 L CA 0.736 55.607 54.840 0.052 0.000 0.824 2079 L CB 1.594 43.674 42.059 0.035 0.000 1.142 2079 L HN 0.792 nan 8.230 nan 0.000 0.443 2080 T N 4.641 119.286 114.554 0.151 0.000 2.841 2080 T HA 0.284 4.633 4.350 -0.002 0.000 0.283 2080 T C -1.392 173.454 174.700 0.243 0.000 1.000 2080 T CA -0.107 62.096 62.100 0.170 0.000 0.977 2080 T CB 0.786 69.726 68.868 0.120 0.000 0.979 2080 T HN 0.357 nan 8.240 nan 0.000 0.446 2081 Y N 2.750 123.108 120.300 0.096 0.000 2.417 2081 Y HA 0.444 4.992 4.550 -0.002 0.000 0.336 2081 Y C 0.004 175.912 175.900 0.014 0.000 0.961 2081 Y CA -0.783 57.313 58.100 -0.007 0.000 1.215 2081 Y CB 0.500 38.954 38.460 -0.011 0.000 1.120 2081 Y HN 0.594 nan 8.280 nan 0.000 0.499 2082 E N 3.655 123.644 120.200 -0.352 0.000 2.216 2082 E HA 0.477 4.826 4.350 -0.002 0.000 0.279 2082 E C -0.794 175.693 176.600 -0.190 0.000 0.997 2082 E CA -0.650 55.665 56.400 -0.142 0.000 0.817 2082 E CB 1.287 30.992 29.700 0.008 0.000 1.096 2082 E HN 0.662 nan 8.360 nan 0.000 0.393 2083 S N 2.392 118.122 115.700 0.051 0.000 2.595 2083 S HA 0.809 5.278 4.470 -0.002 0.000 0.281 2083 S C -1.254 173.570 174.600 0.372 0.000 1.117 2083 S CA -0.916 57.307 58.200 0.038 0.000 0.873 2083 S CB 1.186 64.349 63.200 -0.062 0.000 1.108 2083 S HN 0.723 nan 8.310 nan 0.000 0.477 2084 W N -0.017 121.238 121.300 -0.075 0.000 2.882 2084 W HA 0.695 5.353 4.660 -0.002 0.000 0.382 2084 W C -2.212 174.288 176.519 -0.031 0.000 1.143 2084 W CA -1.117 56.202 57.345 -0.043 0.000 1.155 2084 W CB 0.604 30.037 29.460 -0.045 0.000 1.466 2084 W HN 0.600 nan 8.180 nan 0.000 0.570 2085 M N 2.052 121.713 119.600 0.101 0.000 2.578 2085 M HA 0.308 4.786 4.480 -0.002 0.000 0.321 2085 M C -0.731 175.653 176.300 0.139 0.000 1.182 2085 M CA -0.581 54.716 55.300 -0.005 0.000 0.965 2085 M CB 1.279 33.896 32.600 0.028 0.000 1.694 2085 M HN 0.546 nan 8.290 nan 0.000 0.461 2086 D N 0.842 121.265 120.400 0.038 0.000 2.369 2086 D HA 0.095 4.734 4.640 -0.002 0.000 0.241 2086 D C 0.840 177.187 176.300 0.078 0.000 1.271 2086 D CA 0.343 54.393 54.000 0.083 0.000 0.942 2086 D CB 0.836 41.648 40.800 0.020 0.000 1.129 2086 D HN 0.490 nan 8.370 nan 0.000 0.476 2087 Q N -0.942 118.900 119.800 0.069 0.000 2.297 2087 Q HA -0.017 4.321 4.340 -0.002 0.000 0.204 2087 Q C 1.298 177.317 176.000 0.031 0.000 0.962 2087 Q CA 1.024 56.855 55.803 0.048 0.000 0.879 2087 Q CB 0.041 28.802 28.738 0.039 0.000 0.947 2087 Q HN 0.521 nan 8.270 nan 0.000 0.462 2088 T N -3.310 111.259 114.554 0.025 0.000 3.244 2088 T HA 0.358 4.706 4.350 -0.002 0.000 0.254 2088 T C 1.265 175.967 174.700 0.004 0.000 1.024 2088 T CA 0.279 62.386 62.100 0.012 0.000 0.920 2088 T CB 0.007 68.879 68.868 0.007 0.000 1.042 2088 T HN 0.380 nan 8.240 nan 0.000 0.572 2089 G N 1.601 110.405 108.800 0.007 0.000 2.196 2089 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.268 2089 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.268 2089 G C 0.104 174.986 174.900 -0.030 0.000 0.975 2089 G CA 0.505 45.602 45.100 -0.005 0.000 0.648 2089 G HN 0.882 nan 8.290 nan 0.000 0.538 2090 K N 1.213 121.589 120.400 -0.040 0.000 2.363 2090 K HA 0.415 4.733 4.320 -0.002 0.000 0.289 2090 K C 0.875 177.387 176.600 -0.146 0.000 1.063 2090 K CA -0.218 56.024 56.287 -0.075 0.000 0.967 2090 K CB 0.185 32.646 32.500 -0.065 0.000 0.987 2090 K HN 0.489 nan 8.250 nan 0.000 0.473 2091 K N 2.619 122.921 120.400 -0.163 0.000 2.379 2091 K HA 0.141 4.460 4.320 -0.002 0.000 0.284 2091 K C -0.813 175.542 176.600 -0.409 0.000 1.044 2091 K CA 0.101 56.231 56.287 -0.261 0.000 0.974 2091 K CB 0.651 33.052 32.500 -0.165 0.000 0.962 2091 K HN 0.522 nan 8.250 nan 0.000 0.474 2092 N N 0.684 118.906 118.700 -0.798 0.000 2.471 2092 N HA 0.501 5.240 4.740 -0.002 0.000 0.288 2092 N C -1.343 173.490 175.510 -1.129 0.000 1.220 2092 N CA -0.657 51.761 53.050 -1.054 0.000 0.893 2092 N CB 1.726 39.261 38.487 -1.586 0.000 1.256 2092 N HN 0.869 nan 8.380 nan 0.000 0.534 2093 S N 0.008 115.215 115.700 -0.821 0.000 2.651 2093 S HA 0.717 5.186 4.470 -0.002 0.000 0.279 2093 S C -1.179 173.218 174.600 -0.339 0.000 1.148 2093 S CA -0.905 56.929 58.200 -0.609 0.000 0.837 2093 S CB 2.441 65.391 63.200 -0.417 0.000 1.138 2093 S HN 0.681 nan 8.310 nan 0.000 0.478 2094 R N 0.327 120.581 120.500 -0.411 0.000 2.728 2094 R HA 0.299 4.637 4.340 -0.002 0.000 0.259 2094 R C -2.222 173.901 176.300 -0.294 0.000 1.057 2094 R CA -0.463 55.543 56.100 -0.157 0.000 0.908 2094 R CB 1.048 31.446 30.300 0.162 0.000 1.259 2094 R HN 0.983 nan 8.270 nan 0.000 0.472 2095 H N 0.671 119.768 119.070 0.046 0.000 2.466 2095 H HA 0.477 5.031 4.556 -0.002 0.000 0.338 2095 H C -0.303 175.061 175.328 0.060 0.000 1.091 2095 H CA 0.087 56.183 56.048 0.080 0.000 1.207 2095 H CB 2.050 31.881 29.762 0.115 0.000 1.466 2095 H HN 0.717 nan 8.280 nan 0.000 0.493 2096 T N 0.195 114.853 114.554 0.174 0.000 2.812 2096 T HA 0.599 4.948 4.350 -0.002 0.000 0.294 2096 T C -0.517 174.241 174.700 0.096 0.000 1.159 2096 T CA -0.962 61.201 62.100 0.105 0.000 1.008 2096 T CB 1.236 70.136 68.868 0.053 0.000 1.289 2096 T HN 0.350 nan 8.240 nan 0.000 0.514 2097 I N 1.190 121.797 120.570 0.061 0.000 2.377 2097 I HA 0.388 4.557 4.170 -0.002 0.000 0.293 2097 I C -0.129 176.015 176.117 0.045 0.000 0.987 2097 I CA -0.733 60.595 61.300 0.047 0.000 1.185 2097 I CB 2.097 40.113 38.000 0.027 0.000 1.341 2097 I HN 0.675 nan 8.210 nan 0.000 0.455 2098 T N 5.969 120.560 114.554 0.062 0.000 2.781 2098 T HA 0.471 4.820 4.350 -0.002 0.000 0.305 2098 T C 0.182 174.925 174.700 0.072 0.000 1.001 2098 T CA -0.463 61.696 62.100 0.098 0.000 0.950 2098 T CB 0.833 69.794 68.868 0.155 0.000 0.955 2098 T HN 0.652 nan 8.240 nan 0.000 0.471 2099 A N 2.903 125.754 122.820 0.052 0.000 2.401 2099 A HA 0.364 4.683 4.320 -0.002 0.000 0.259 2099 A C 0.951 178.571 177.584 0.059 0.000 1.103 2099 A CA -0.474 51.583 52.037 0.033 0.000 0.789 2099 A CB 0.298 19.302 19.000 0.007 0.000 1.035 2099 A HN 0.779 nan 8.150 nan 0.000 0.491 2100 D N 0.248 120.669 120.400 0.034 0.000 2.262 2100 D HA 0.057 4.696 4.640 -0.002 0.000 0.212 2100 D C 0.864 177.176 176.300 0.019 0.000 0.964 2100 D CA 1.694 55.715 54.000 0.036 0.000 0.875 2100 D CB 0.308 41.118 40.800 0.017 0.000 0.996 2100 D HN 0.654 nan 8.370 nan 0.000 0.497 2101 S N -0.426 115.272 115.700 -0.003 0.000 2.651 2101 S HA 0.618 5.087 4.470 -0.002 0.000 0.279 2101 S C -1.254 173.314 174.600 -0.054 0.000 1.148 2101 S CA -0.878 57.304 58.200 -0.029 0.000 0.837 2101 S CB 2.761 65.936 63.200 -0.042 0.000 1.138 2101 S HN -0.020 nan 8.310 nan 0.000 0.478 2102 L N 0.908 122.068 121.223 -0.105 0.000 2.445 2102 L HA 0.625 4.964 4.340 -0.002 0.000 0.262 2102 L C -1.618 175.043 176.870 -0.348 0.000 0.974 2102 L CA -0.204 54.540 54.840 -0.160 0.000 0.822 2102 L CB 2.150 44.147 42.059 -0.104 0.000 1.339 2102 L HN 1.031 nan 8.230 nan 0.000 0.409 2103 Q N 3.250 122.837 119.800 -0.355 0.000 2.275 2103 Q HA 0.547 4.885 4.340 -0.002 0.000 0.266 2103 Q C -1.322 174.459 176.000 -0.366 0.000 1.002 2103 Q CA -0.280 55.239 55.803 -0.473 0.000 0.761 2103 Q CB 2.194 30.789 28.738 -0.237 0.000 1.255 2103 Q HN 0.364 nan 8.270 nan 0.000 0.446 2104 F N 1.309 121.238 119.950 -0.035 0.000 2.436 2104 F HA 0.472 4.998 4.527 -0.001 0.000 0.340 2104 F C 0.878 176.660 175.800 -0.030 0.000 1.113 2104 F CA -1.151 56.833 58.000 -0.027 0.000 1.022 2104 F CB 0.585 39.571 39.000 -0.024 0.000 1.128 2104 F HN 0.476 nan 8.300 nan 0.000 0.466 2105 M N 0.260 119.966 119.600 0.176 0.000 2.561 2105 M HA 0.342 4.821 4.480 -0.002 0.000 0.238 2105 M C 0.045 176.401 176.300 0.094 0.000 1.131 2105 M CA 0.849 56.209 55.300 0.101 0.000 1.046 2105 M CB -1.043 31.591 32.600 0.057 0.000 1.532 2105 M HN 0.844 nan 8.290 nan 0.000 0.497 2106 D N 0.000 120.466 120.400 0.111 0.000 6.856 2106 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 2106 D CA 0.000 nan 54.000 nan 0.000 0.868 2106 D CB 0.000 nan 40.800 nan 0.000 0.688 2106 D HN 0.000 nan 8.370 nan 0.000 0.683