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 1sru_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RXXXXXXAVA NITLATSESW XXXXXXXXXE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ ML 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 0.000 177.583 177.584 -0.001 0.000 1.274 2001 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2001 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2002 S N 0.657 116.357 115.700 -0.000 0.000 2.792 2002 S HA 0.707 5.177 4.470 0.000 0.000 0.177 2002 S C 1.413 176.014 174.600 0.002 0.000 1.171 2002 S CA 1.332 59.533 58.200 0.001 0.000 1.839 2002 S CB -0.329 62.872 63.200 0.001 0.000 0.559 2002 S HN 2.304 nan 8.310 nan 0.000 0.458 2003 R N -0.208 120.293 120.500 0.002 0.000 2.345 2003 R HA 0.352 4.692 4.340 0.000 0.000 0.283 2003 R C 1.619 177.921 176.300 0.003 0.000 1.032 2003 R CA 1.214 57.315 56.100 0.002 0.000 0.946 2003 R CB -2.412 27.889 30.300 0.002 0.000 2.534 2003 R HN 2.797 nan 8.270 nan 0.000 0.523 2004 G N -1.363 107.439 108.800 0.003 0.000 2.733 2004 G HA2 0.265 4.225 3.960 0.000 0.000 0.686 2004 G HA3 0.265 4.225 3.960 0.000 0.000 0.686 2004 G C -0.216 174.687 174.900 0.005 0.000 1.373 2004 G CA -0.233 44.869 45.100 0.004 0.000 0.838 2004 G HN 1.941 nan 8.290 nan 0.000 0.588 2005 V N 2.197 122.115 119.914 0.006 0.000 2.444 2005 V HA 0.571 4.691 4.120 0.000 0.000 0.294 2005 V C -0.010 176.089 176.094 0.009 0.000 1.022 2005 V CA -1.025 61.279 62.300 0.007 0.000 0.850 2005 V CB 1.828 33.655 31.823 0.008 0.000 0.992 2005 V HN 0.883 nan 8.190 nan 0.000 0.426 2006 N N 4.874 123.580 118.700 0.009 0.000 2.511 2006 N HA 0.434 5.174 4.740 0.000 0.000 0.249 2006 N C -0.963 174.553 175.510 0.010 0.000 0.971 2006 N CA -0.329 52.727 53.050 0.011 0.000 0.938 2006 N CB 1.176 39.669 38.487 0.011 0.000 1.131 2006 N HN 0.796 nan 8.380 nan 0.000 0.505 2007 K N 2.654 123.060 120.400 0.010 0.000 2.565 2007 K HA 0.413 4.733 4.320 0.000 0.000 0.251 2007 K C -2.116 174.485 176.600 0.001 0.000 0.956 2007 K CA -0.703 55.588 56.287 0.007 0.000 0.809 2007 K CB 1.779 34.285 32.500 0.012 0.000 1.267 2007 K HN 0.170 nan 8.250 nan 0.000 0.438 2008 V N 6.100 126.006 119.914 -0.014 0.000 2.656 2008 V HA 0.610 4.730 4.120 0.000 0.000 0.307 2008 V C -1.284 174.765 176.094 -0.075 0.000 1.051 2008 V CA -0.725 61.554 62.300 -0.034 0.000 0.893 2008 V CB 1.592 33.395 31.823 -0.033 0.000 0.999 2008 V HN 0.763 nan 8.190 nan 0.000 0.426 2009 I N 6.959 127.478 120.570 -0.084 0.000 2.433 2009 I HA 0.583 4.753 4.170 0.000 0.000 0.292 2009 I C -0.747 175.258 176.117 -0.186 0.000 1.001 2009 I CA -0.303 60.917 61.300 -0.134 0.000 1.119 2009 I CB 1.781 39.787 38.000 0.010 0.000 1.289 2009 I HN 0.455 nan 8.210 nan 0.000 0.438 2010 L N 6.465 127.497 121.223 -0.319 0.000 2.409 2010 L HA 0.743 5.083 4.340 0.000 0.000 0.262 2010 L C -1.272 175.448 176.870 -0.250 0.000 0.992 2010 L CA -0.969 53.704 54.840 -0.280 0.000 0.817 2010 L CB 2.397 44.255 42.059 -0.334 0.000 1.350 2010 L HN 0.164 nan 8.230 nan 0.000 0.411 2011 V N 0.937 120.775 119.914 -0.126 0.000 2.623 2011 V HA 0.973 5.093 4.120 0.000 0.000 0.304 2011 V C 0.050 176.110 176.094 -0.057 0.000 1.054 2011 V CA -0.174 62.108 62.300 -0.030 0.000 0.882 2011 V CB 1.605 33.467 31.823 0.064 0.000 1.002 2011 V HN 1.025 nan 8.190 nan 0.000 0.424 2012 G N 3.780 112.554 108.800 -0.044 0.000 2.325 2012 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 2012 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 2012 G C -2.111 172.765 174.900 -0.038 0.000 1.274 2012 G CA -0.713 44.353 45.100 -0.056 0.000 0.857 2012 G HN 0.503 nan 8.290 nan 0.000 0.499 2013 N N -0.202 118.465 118.700 -0.055 0.000 2.319 2013 N HA 0.593 5.333 4.740 0.000 0.000 0.305 2013 N C -0.208 175.309 175.510 0.012 0.000 1.103 2013 N CA -0.615 52.424 53.050 -0.019 0.000 0.815 2013 N CB 2.010 40.487 38.487 -0.016 0.000 1.288 2013 N HN 0.497 nan 8.380 nan 0.000 0.493 2014 L N 0.577 121.837 121.223 0.061 0.000 2.426 2014 L HA 0.246 4.586 4.340 0.000 0.000 0.271 2014 L C 1.801 178.797 176.870 0.210 0.000 1.169 2014 L CA -0.130 54.784 54.840 0.123 0.000 0.836 2014 L CB 0.438 42.550 42.059 0.088 0.000 1.112 2014 L HN 0.722 nan 8.230 nan 0.000 0.465 2015 G N 1.422 110.435 108.800 0.355 0.000 2.439 2015 G HA2 0.139 4.099 3.960 0.000 0.000 0.212 2015 G HA3 0.139 4.099 3.960 0.000 0.000 0.212 2015 G C 0.433 175.431 174.900 0.163 0.000 1.199 2015 G CA 0.955 46.309 45.100 0.423 0.000 0.807 2015 G HN 0.654 nan 8.290 nan 0.000 0.537 2016 Q N -0.009 119.853 119.800 0.102 0.000 2.385 2016 Q HA 0.610 4.950 4.340 0.000 0.000 0.262 2016 Q C -0.825 175.203 176.000 0.046 0.000 1.050 2016 Q CA -0.523 55.308 55.803 0.046 0.000 0.903 2016 Q CB 0.272 29.015 28.738 0.009 0.000 1.325 2016 Q HN 0.339 nan 8.270 nan 0.000 0.485 2017 D N 0.682 121.097 120.400 0.025 0.000 2.371 2017 D HA 0.404 5.044 4.640 0.000 0.000 0.242 2017 D C -2.193 174.115 176.300 0.014 0.000 1.218 2017 D CA -0.883 53.129 54.000 0.020 0.000 0.945 2017 D CB 0.439 41.245 40.800 0.010 0.000 1.137 2017 D HN 0.409 nan 8.370 nan 0.000 0.464 2018 P HA 0.228 nan 4.420 nan 0.000 0.271 2018 P C -0.833 176.458 177.300 -0.014 0.000 1.233 2018 P CA 0.132 63.231 63.100 -0.002 0.000 0.764 2018 P CB 0.114 31.811 31.700 -0.005 0.000 0.825 2019 E N 3.591 123.778 120.200 -0.022 0.000 1.924 2019 E HA 0.296 4.646 4.350 0.000 0.000 0.261 2019 E C -0.283 176.288 176.600 -0.048 0.000 1.088 2019 E CA -0.576 55.805 56.400 -0.033 0.000 0.909 2019 E CB -0.009 29.670 29.700 -0.035 0.000 1.112 2019 E HN 0.319 nan 8.360 nan 0.000 0.425 2020 V N 1.888 121.776 119.914 -0.044 0.000 2.461 2020 V HA 0.753 4.873 4.120 0.000 0.000 0.275 2020 V C 0.915 176.977 176.094 -0.053 0.000 1.047 2020 V CA 0.397 62.664 62.300 -0.054 0.000 0.955 2020 V CB 0.838 32.636 31.823 -0.040 0.000 0.988 2020 V HN 0.994 nan 8.190 nan 0.000 0.471 2029 V N 1.110 120.945 119.914 -0.131 0.000 2.663 2029 V HA 0.651 4.771 4.120 0.000 0.000 0.286 2029 V C 0.122 176.077 176.094 -0.231 0.000 1.085 2029 V CA -0.052 62.073 62.300 -0.293 0.000 0.916 2029 V CB 1.553 33.180 31.823 -0.326 0.000 1.039 2029 V HN 1.640 nan 8.190 nan 0.000 0.453 2030 A N 3.883 126.570 122.820 -0.223 0.000 2.260 2030 A HA 0.817 5.137 4.320 0.000 0.000 0.314 2030 A C -0.261 177.243 177.584 -0.132 0.000 1.257 2030 A CA -0.458 51.497 52.037 -0.136 0.000 0.871 2030 A CB 0.438 19.390 19.000 -0.080 0.000 1.166 2030 A HN 0.789 nan 8.150 nan 0.000 0.522 2031 N N 1.376 120.019 118.700 -0.095 0.000 2.422 2031 N HA 0.606 5.346 4.740 0.000 0.000 0.266 2031 N C -0.470 175.028 175.510 -0.019 0.000 1.007 2031 N CA -0.197 52.816 53.050 -0.062 0.000 0.941 2031 N CB 1.230 39.684 38.487 -0.055 0.000 1.115 2031 N HN 0.707 nan 8.380 nan 0.000 0.492 2032 I N -2.165 118.410 120.570 0.009 0.000 2.934 2032 I HA 0.710 4.880 4.170 0.000 0.000 0.306 2032 I C -0.461 175.705 176.117 0.081 0.000 1.110 2032 I CA -0.808 60.516 61.300 0.040 0.000 1.019 2032 I CB 2.460 40.481 38.000 0.036 0.000 1.227 2032 I HN 0.215 nan 8.210 nan 0.000 0.434 2033 T N 4.753 119.384 114.554 0.129 0.000 2.863 2033 T HA 0.696 5.046 4.350 0.000 0.000 0.285 2033 T C -1.098 173.753 174.700 0.252 0.000 1.009 2033 T CA -0.516 61.712 62.100 0.214 0.000 0.989 2033 T CB 1.178 70.200 68.868 0.256 0.000 1.004 2033 T HN 0.571 nan 8.240 nan 0.000 0.455 2034 L N 3.350 124.722 121.223 0.247 0.000 2.365 2034 L HA 0.805 5.145 4.340 0.000 0.000 0.273 2034 L C -0.209 176.661 176.870 0.000 0.000 1.000 2034 L CA -1.209 53.707 54.840 0.127 0.000 0.819 2034 L CB 1.958 44.056 42.059 0.065 0.000 1.284 2034 L HN 0.800 nan 8.230 nan 0.000 0.418 2035 A N 1.392 124.034 122.820 -0.298 0.000 2.303 2035 A HA 0.738 5.058 4.320 0.000 0.000 0.320 2035 A C -0.225 177.169 177.584 -0.316 0.000 1.192 2035 A CA -0.447 51.197 52.037 -0.656 0.000 0.821 2035 A CB 0.954 19.189 19.000 -1.276 0.000 1.188 2035 A HN 0.628 nan 8.150 nan 0.000 0.492 2036 T N -0.222 114.206 114.554 -0.211 0.000 2.815 2036 T HA 0.608 4.958 4.350 0.000 0.000 0.289 2036 T C -0.138 174.500 174.700 -0.103 0.000 1.000 2036 T CA -0.433 61.607 62.100 -0.099 0.000 0.958 2036 T CB 1.207 70.070 68.868 -0.009 0.000 0.944 2036 T HN 0.685 nan 8.240 nan 0.000 0.442 2037 S N 1.996 117.637 115.700 -0.097 0.000 2.617 2037 S HA 0.771 5.241 4.470 0.000 0.000 0.283 2037 S C 0.152 174.733 174.600 -0.032 0.000 1.189 2037 S CA 0.183 58.336 58.200 -0.077 0.000 1.036 2037 S CB 0.705 63.854 63.200 -0.085 0.000 1.014 2037 S HN 1.198 nan 8.310 nan 0.000 0.522 2038 E N 0.406 120.596 120.200 -0.017 0.000 2.393 2038 E HA 0.755 5.105 4.350 0.000 0.000 0.265 2038 E C -0.719 175.845 176.600 -0.060 0.000 0.941 2038 E CA -0.868 55.546 56.400 0.022 0.000 0.801 2038 E CB 1.717 31.488 29.700 0.118 0.000 1.313 2038 E HN 0.766 nan 8.360 nan 0.000 0.435 2039 S N -0.217 115.454 115.700 -0.048 0.000 2.535 2039 S HA 0.780 5.250 4.470 0.000 0.000 0.272 2039 S C -1.718 172.824 174.600 -0.096 0.000 1.149 2039 S CA -0.346 57.714 58.200 -0.232 0.000 0.888 2039 S CB 0.443 63.556 63.200 -0.144 0.000 1.110 2039 S HN 1.064 nan 8.310 nan 0.000 0.463 2051 Q N -0.108 119.619 119.800 -0.121 0.000 3.590 2051 Q HA 0.324 4.664 4.340 0.000 0.000 0.138 2051 Q C -0.719 175.278 176.000 -0.004 0.000 0.927 2051 Q CA 0.830 56.627 55.803 -0.011 0.000 1.367 2051 Q CB -0.324 28.466 28.738 0.087 0.000 1.187 2051 Q HN 1.517 nan 8.270 nan 0.000 0.642 2052 T N 0.169 114.718 114.554 -0.007 0.000 2.934 2052 T HA 0.843 5.193 4.350 0.000 0.000 0.283 2052 T C -0.203 174.441 174.700 -0.093 0.000 1.005 2052 T CA -0.486 61.560 62.100 -0.088 0.000 1.041 2052 T CB 1.913 70.664 68.868 -0.195 0.000 1.042 2052 T HN 0.503 nan 8.240 nan 0.000 0.505 2053 E N 0.373 120.437 120.200 -0.228 0.000 2.248 2053 E HA 0.503 4.853 4.350 0.000 0.000 0.267 2053 E C -2.116 174.187 176.600 -0.494 0.000 0.877 2053 E CA -0.742 55.530 56.400 -0.214 0.000 0.759 2053 E CB 1.182 30.813 29.700 -0.115 0.000 1.182 2053 E HN 0.730 nan 8.360 nan 0.000 0.418 2054 W N 3.190 124.351 121.300 -0.231 0.000 2.376 2054 W HA 0.395 5.055 4.660 0.000 0.000 0.312 2054 W C -0.461 175.839 176.519 -0.366 0.000 1.060 2054 W CA -0.456 56.770 57.345 -0.198 0.000 1.221 2054 W CB 1.016 30.429 29.460 -0.078 0.000 1.281 2054 W HN 0.533 nan 8.180 nan 0.000 0.456 2055 H N 0.796 119.971 119.070 0.175 0.000 2.458 2055 H HA 0.672 5.228 4.556 0.000 0.000 0.330 2055 H C 0.559 175.969 175.328 0.136 0.000 1.111 2055 H CA -0.853 55.267 56.048 0.120 0.000 1.245 2055 H CB 0.921 30.708 29.762 0.042 0.000 1.456 2055 H HN 0.418 nan 8.280 nan 0.000 0.488 2056 R N 2.558 123.181 120.500 0.205 0.000 2.287 2056 R HA 0.505 4.845 4.340 0.000 0.000 0.327 2056 R C -0.884 175.494 176.300 0.129 0.000 1.109 2056 R CA -0.629 55.561 56.100 0.150 0.000 1.013 2056 R CB -0.792 29.581 30.300 0.121 0.000 1.126 2056 R HN 0.492 nan 8.270 nan 0.000 0.503 2057 V N 1.701 121.680 119.914 0.109 0.000 2.539 2057 V HA 0.596 4.716 4.120 0.000 0.000 0.292 2057 V C 0.002 176.123 176.094 0.045 0.000 1.045 2057 V CA -1.006 61.339 62.300 0.076 0.000 0.945 2057 V CB 2.002 33.856 31.823 0.052 0.000 0.993 2057 V HN 0.525 nan 8.190 nan 0.000 0.464 2058 V N 5.739 125.683 119.914 0.051 0.000 2.443 2058 V HA 0.485 4.605 4.120 0.000 0.000 0.293 2058 V C -0.429 175.662 176.094 -0.005 0.000 1.021 2058 V CA -0.297 61.992 62.300 -0.017 0.000 0.848 2058 V CB 1.654 33.504 31.823 0.044 0.000 0.998 2058 V HN 0.648 nan 8.190 nan 0.000 0.424 2059 L N 5.286 126.430 121.223 -0.131 0.000 2.331 2059 L HA 0.693 5.033 4.340 0.000 0.000 0.275 2059 L C -0.787 175.936 176.870 -0.245 0.000 1.022 2059 L CA -0.385 54.440 54.840 -0.025 0.000 0.812 2059 L CB 1.789 43.846 42.059 -0.003 0.000 1.257 2059 L HN 0.428 nan 8.230 nan 0.000 0.435 2060 F N -0.611 119.344 119.950 0.009 0.000 2.671 2060 F HA 0.701 5.228 4.527 0.000 0.000 0.373 2060 F C 1.318 177.122 175.800 0.008 0.000 1.122 2060 F CA 0.030 58.034 58.000 0.008 0.000 1.082 2060 F CB 0.282 39.287 39.000 0.008 0.000 1.399 2060 F HN 0.648 nan 8.300 nan 0.000 0.509 2061 G N 0.437 109.365 108.800 0.213 0.000 2.606 2061 G HA2 -0.379 3.581 3.960 0.000 0.000 0.497 2061 G HA3 -0.379 3.581 3.960 0.000 0.000 0.497 2061 G C 1.376 176.319 174.900 0.072 0.000 1.309 2061 G CA 2.109 47.278 45.100 0.115 0.000 0.936 2061 G HN 1.031 nan 8.290 nan 0.000 0.550 2062 K N -0.866 119.571 120.400 0.062 0.000 2.049 2062 K HA -0.143 4.177 4.320 0.000 0.000 0.219 2062 K C 2.809 179.434 176.600 0.041 0.000 1.056 2062 K CA 2.787 59.100 56.287 0.044 0.000 0.946 2062 K CB -1.122 31.403 32.500 0.042 0.000 0.723 2062 K HN 0.794 nan 8.250 nan 0.000 0.453 2063 L N -0.243 121.012 121.223 0.053 0.000 2.042 2063 L HA -0.165 4.175 4.340 0.000 0.000 0.210 2063 L C 3.189 180.076 176.870 0.028 0.000 1.076 2063 L CA 1.295 56.162 54.840 0.046 0.000 0.749 2063 L CB -0.812 41.285 42.059 0.063 0.000 0.893 2063 L HN 0.569 nan 8.230 nan 0.000 0.432 2064 A N 0.525 123.358 122.820 0.023 0.000 1.884 2064 A HA -0.330 3.990 4.320 0.000 0.000 0.219 2064 A C 2.440 180.018 177.584 -0.012 0.000 1.197 2064 A CA 2.741 54.767 52.037 -0.018 0.000 0.637 2064 A CB -1.049 17.922 19.000 -0.047 0.000 0.827 2064 A HN 0.474 nan 8.150 nan 0.000 0.450 2065 E N -0.867 119.333 120.200 0.001 0.000 2.077 2065 E HA -0.034 4.316 4.350 0.000 0.000 0.193 2065 E C 2.068 178.672 176.600 0.005 0.000 0.989 2065 E CA 1.534 57.935 56.400 0.002 0.000 0.800 2065 E CB -1.211 28.493 29.700 0.008 0.000 0.746 2065 E HN 0.451 nan 8.360 nan 0.000 0.452 2066 V N 1.087 121.008 119.914 0.012 0.000 2.295 2066 V HA -0.174 3.946 4.120 0.000 0.000 0.246 2066 V C 2.968 179.069 176.094 0.011 0.000 1.049 2066 V CA 1.922 64.230 62.300 0.014 0.000 1.024 2066 V CB -0.919 30.917 31.823 0.020 0.000 0.648 2066 V HN 0.685 nan 8.190 nan 0.000 0.447 2067 A N -0.665 122.161 122.820 0.009 0.000 1.865 2067 A HA -0.279 4.041 4.320 0.000 0.000 0.217 2067 A C 2.554 180.139 177.584 0.003 0.000 1.191 2067 A CA 2.410 54.451 52.037 0.007 0.000 0.623 2067 A CB -1.012 17.989 19.000 0.002 0.000 0.826 2067 A HN 0.464 nan 8.150 nan 0.000 0.444 2068 S N -1.091 114.607 115.700 -0.004 0.000 2.387 2068 S HA -0.166 4.304 4.470 0.000 0.000 0.230 2068 S C 2.078 176.678 174.600 -0.001 0.000 1.035 2068 S CA 2.148 60.344 58.200 -0.006 0.000 1.014 2068 S CB -0.341 62.852 63.200 -0.012 0.000 0.836 2068 S HN 0.829 nan 8.310 nan 0.000 0.466 2069 E N -1.435 118.766 120.200 0.002 0.000 2.230 2069 E HA 0.096 4.446 4.350 0.000 0.000 0.192 2069 E C 1.692 178.296 176.600 0.007 0.000 0.987 2069 E CA 1.213 57.616 56.400 0.004 0.000 0.841 2069 E CB -1.055 28.648 29.700 0.005 0.000 0.783 2069 E HN 0.927 nan 8.360 nan 0.000 0.481 2070 Y N -0.635 119.671 120.300 0.009 0.000 2.452 2070 Y HA 0.617 5.167 4.550 0.000 0.000 0.262 2070 Y C 1.330 177.238 175.900 0.013 0.000 1.089 2070 Y CA -0.454 57.653 58.100 0.011 0.000 1.262 2070 Y CB 0.280 38.748 38.460 0.013 0.000 1.236 2070 Y HN 0.169 nan 8.280 nan 0.000 0.512 2071 L N 2.776 124.007 121.223 0.013 0.000 2.281 2071 L HA 0.661 5.001 4.340 0.000 0.000 0.285 2071 L C 0.429 177.308 176.870 0.016 0.000 1.074 2071 L CA -0.448 54.402 54.840 0.017 0.000 0.817 2071 L CB 0.989 43.059 42.059 0.018 0.000 1.168 2071 L HN 0.603 nan 8.230 nan 0.000 0.434 2072 R N 1.982 122.493 120.500 0.019 0.000 2.873 2072 R HA 0.700 5.040 4.340 0.000 0.000 0.264 2072 R C 0.891 177.208 176.300 0.028 0.000 1.026 2072 R CA 0.096 56.207 56.100 0.020 0.000 1.002 2072 R CB 0.461 30.771 30.300 0.017 0.000 1.174 2072 R HN 0.632 nan 8.270 nan 0.000 0.488 2073 K N 0.033 120.452 120.400 0.032 0.000 1.984 2073 K HA -0.212 4.108 4.320 0.000 0.000 0.232 2073 K C 2.449 179.080 176.600 0.052 0.000 1.016 2073 K CA 3.286 59.600 56.287 0.046 0.000 1.010 2073 K CB -1.865 30.660 32.500 0.043 0.000 0.739 2073 K HN 1.699 nan 8.250 nan 0.000 0.450 2074 G N 0.727 109.552 108.800 0.042 0.000 2.485 2074 G HA2 -0.030 3.930 3.960 0.000 0.000 0.221 2074 G HA3 -0.030 3.930 3.960 0.000 0.000 0.221 2074 G C 1.050 175.968 174.900 0.031 0.000 1.115 2074 G CA 0.932 46.055 45.100 0.038 0.000 0.751 2074 G HN 0.722 nan 8.290 nan 0.000 0.567 2075 S N -0.065 115.652 115.700 0.029 0.000 2.817 2075 S HA 0.004 4.474 4.470 0.000 0.000 0.333 2075 S C 0.233 174.847 174.600 0.024 0.000 1.227 2075 S CA 0.339 58.554 58.200 0.025 0.000 1.027 2075 S CB 0.644 63.860 63.200 0.026 0.000 0.732 2075 S HN 0.612 nan 8.310 nan 0.000 0.499 2076 Q N 1.938 121.751 119.800 0.021 0.000 2.290 2076 Q HA 0.682 5.022 4.340 0.000 0.000 0.259 2076 Q C -0.987 175.032 176.000 0.030 0.000 0.941 2076 Q CA -0.504 55.310 55.803 0.019 0.000 0.912 2076 Q CB 1.327 30.075 28.738 0.017 0.000 1.244 2076 Q HN 0.522 nan 8.270 nan 0.000 0.441 2077 V N 4.403 124.334 119.914 0.029 0.000 3.078 2077 V HA 0.505 4.625 4.120 0.000 0.000 0.311 2077 V C -2.046 174.083 176.094 0.059 0.000 1.138 2077 V CA -0.685 61.644 62.300 0.048 0.000 1.007 2077 V CB 2.148 33.987 31.823 0.027 0.000 1.045 2077 V HN 0.856 nan 8.190 nan 0.000 0.432 2078 Y N 4.703 124.997 120.300 -0.011 0.000 2.342 2078 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 2078 Y C -0.703 175.190 175.900 -0.012 0.000 1.067 2078 Y CA -0.650 57.440 58.100 -0.017 0.000 1.128 2078 Y CB 1.542 39.995 38.460 -0.012 0.000 1.200 2078 Y HN 0.632 nan 8.280 nan 0.000 0.464 2079 I N 4.839 124.872 120.570 -0.894 0.000 2.647 2079 I HA 0.350 4.520 4.170 0.000 0.000 0.295 2079 I C -1.274 174.408 176.117 -0.724 0.000 1.078 2079 I CA -0.514 60.428 61.300 -0.597 0.000 1.048 2079 I CB 2.324 40.154 38.000 -0.284 0.000 1.239 2079 I HN 0.693 nan 8.210 nan 0.000 0.421 2080 E N 4.075 124.046 120.200 -0.381 0.000 2.343 2080 E HA 0.680 5.030 4.350 0.000 0.000 0.260 2080 E C -0.960 175.596 176.600 -0.072 0.000 0.908 2080 E CA -0.366 55.918 56.400 -0.193 0.000 0.814 2080 E CB 1.303 30.981 29.700 -0.037 0.000 1.302 2080 E HN 0.796 nan 8.360 nan 0.000 0.408 2081 G N 2.792 111.560 108.800 -0.054 0.000 2.947 2081 G HA2 0.416 4.376 3.960 0.000 0.000 0.293 2081 G HA3 0.416 4.376 3.960 0.000 0.000 0.293 2081 G C -1.250 173.649 174.900 -0.001 0.000 1.243 2081 G CA -0.591 44.503 45.100 -0.010 0.000 0.802 2081 G HN 0.450 nan 8.290 nan 0.000 0.560 2082 Q N -0.749 119.059 119.800 0.014 0.000 2.399 2082 Q HA 0.646 4.986 4.340 0.000 0.000 0.276 2082 Q C -0.953 175.067 176.000 0.034 0.000 1.098 2082 Q CA -0.853 54.961 55.803 0.018 0.000 0.827 2082 Q CB 2.855 31.600 28.738 0.013 0.000 1.386 2082 Q HN 0.333 nan 8.270 nan 0.000 0.443 2083 L N 1.456 122.700 121.223 0.036 0.000 2.350 2083 L HA 0.521 4.861 4.340 0.000 0.000 0.275 2083 L C -0.098 176.805 176.870 0.056 0.000 1.099 2083 L CA -0.279 54.592 54.840 0.051 0.000 0.808 2083 L CB 0.869 42.957 42.059 0.049 0.000 1.149 2083 L HN 0.532 nan 8.230 nan 0.000 0.442 2084 R N 1.280 121.824 120.500 0.073 0.000 2.522 2084 R HA 0.397 4.737 4.340 0.000 0.000 0.283 2084 R C -1.512 174.846 176.300 0.097 0.000 1.074 2084 R CA -0.466 55.680 56.100 0.077 0.000 0.925 2084 R CB 1.969 32.315 30.300 0.077 0.000 1.205 2084 R HN 0.566 nan 8.270 nan 0.000 0.436 2085 T N 4.260 118.877 114.554 0.105 0.000 2.758 2085 T HA 0.423 4.773 4.350 0.000 0.000 0.285 2085 T C -0.230 174.555 174.700 0.141 0.000 0.981 2085 T CA -0.559 61.624 62.100 0.140 0.000 0.965 2085 T CB 1.007 69.972 68.868 0.161 0.000 0.927 2085 T HN 0.317 nan 8.240 nan 0.000 0.448 2086 R N 1.801 122.374 120.500 0.123 0.000 2.346 2086 R HA 0.623 4.963 4.340 0.000 0.000 0.311 2086 R C -0.004 176.253 176.300 -0.071 0.000 0.983 2086 R CA -0.709 55.435 56.100 0.074 0.000 0.880 2086 R CB 0.917 31.295 30.300 0.130 0.000 1.100 2086 R HN 0.628 nan 8.270 nan 0.000 0.453 2087 K N 3.468 123.744 120.400 -0.207 0.000 2.263 2087 K HA 0.246 4.566 4.320 0.000 0.000 0.272 2087 K C -1.230 175.246 176.600 -0.206 0.000 1.033 2087 K CA -0.596 55.336 56.287 -0.593 0.000 0.884 2087 K CB 0.629 32.693 32.500 -0.726 0.000 1.107 2087 K HN 0.675 nan 8.250 nan 0.000 0.460 2088 W N 1.021 122.132 121.300 -0.314 0.000 2.882 2088 W HA 0.615 5.275 4.660 0.000 0.000 0.345 2088 W C 0.431 176.871 176.519 -0.130 0.000 1.125 2088 W CA -0.444 56.802 57.345 -0.165 0.000 1.167 2088 W CB 0.945 30.339 29.460 -0.110 0.000 1.431 2088 W HN 0.417 nan 8.180 nan 0.000 0.543 2089 T N 0.870 115.676 114.554 0.421 0.000 2.866 2089 T HA 0.023 4.373 4.350 0.000 0.000 0.250 2089 T C -0.365 174.540 174.700 0.342 0.000 1.033 2089 T CA 1.740 63.976 62.100 0.227 0.000 1.145 2089 T CB -0.496 68.441 68.868 0.115 0.000 0.866 2089 T HN 0.705 nan 8.240 nan 0.000 0.434 2090 D N 0.361 121.000 120.400 0.399 0.000 8.719 2090 D HA -0.150 4.490 4.640 0.000 0.000 0.263 2090 D C 0.625 177.014 176.300 0.148 0.000 2.428 2090 D CA 0.161 54.362 54.000 0.335 0.000 2.301 2090 D CB -0.600 40.445 40.800 0.408 0.000 0.911 2090 D HN 0.370 nan 8.370 nan 0.000 0.614 2091 Q N 1.653 121.511 119.800 0.096 0.000 2.318 2091 Q HA -0.247 4.093 4.340 0.000 0.000 0.216 2091 Q C 1.531 177.560 176.000 0.049 0.000 1.004 2091 Q CA 2.260 58.096 55.803 0.055 0.000 0.932 2091 Q CB -0.311 28.451 28.738 0.039 0.000 0.946 2091 Q HN 0.467 nan 8.270 nan 0.000 0.419 2092 S N -0.858 114.876 115.700 0.057 0.000 2.607 2092 S HA 0.145 4.615 4.470 0.000 0.000 0.224 2092 S C 1.087 175.709 174.600 0.038 0.000 0.969 2092 S CA 0.481 58.705 58.200 0.040 0.000 0.927 2092 S CB 0.197 63.420 63.200 0.038 0.000 0.772 2092 S HN 0.689 nan 8.310 nan 0.000 0.533 2093 G N 2.558 111.387 108.800 0.049 0.000 2.225 2093 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 2093 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 2093 G C -0.130 174.790 174.900 0.034 0.000 1.024 2093 G CA 0.488 45.614 45.100 0.043 0.000 0.784 2093 G HN 0.671 nan 8.290 nan 0.000 0.507 2094 Q N -0.023 119.797 119.800 0.034 0.000 2.245 2094 Q HA 0.599 4.939 4.340 0.000 0.000 0.256 2094 Q C -1.058 174.932 176.000 -0.016 0.000 0.942 2094 Q CA -1.056 54.755 55.803 0.012 0.000 0.896 2094 Q CB 1.637 30.380 28.738 0.009 0.000 1.272 2094 Q HN 0.127 nan 8.270 nan 0.000 0.442 2095 D N 2.538 122.924 120.400 -0.023 0.000 2.425 2095 D HA 0.197 4.837 4.640 0.000 0.000 0.247 2095 D C -0.338 175.868 176.300 -0.156 0.000 1.147 2095 D CA 0.165 54.121 54.000 -0.073 0.000 0.879 2095 D CB 0.647 41.467 40.800 0.033 0.000 1.179 2095 D HN 0.311 nan 8.370 nan 0.000 0.456 2096 R N 1.966 122.190 120.500 -0.459 0.000 2.750 2096 R HA 0.483 4.823 4.340 0.000 0.000 0.281 2096 R C -1.019 174.825 176.300 -0.759 0.000 0.972 2096 R CA -0.828 54.873 56.100 -0.665 0.000 0.912 2096 R CB 1.083 30.593 30.300 -1.317 0.000 1.187 2096 R HN 0.402 nan 8.270 nan 0.000 0.464 2097 Y N -0.425 119.595 120.300 -0.467 0.000 2.391 2097 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 2097 Y C -0.002 175.796 175.900 -0.170 0.000 0.965 2097 Y CA -0.437 57.510 58.100 -0.256 0.000 1.067 2097 Y CB 2.684 41.064 38.460 -0.133 0.000 1.199 2097 Y HN 0.362 nan 8.280 nan 0.000 0.450 2098 T N 2.549 117.145 114.554 0.070 0.000 2.906 2098 T HA 0.336 4.686 4.350 0.000 0.000 0.302 2098 T C -0.427 174.364 174.700 0.152 0.000 1.002 2098 T CA -0.695 61.493 62.100 0.148 0.000 0.988 2098 T CB 0.813 69.849 68.868 0.281 0.000 0.972 2098 T HN 0.480 nan 8.240 nan 0.000 0.447 2099 T N 4.496 119.127 114.554 0.129 0.000 2.845 2099 T HA 0.527 4.877 4.350 0.000 0.000 0.288 2099 T C 0.001 174.772 174.700 0.119 0.000 0.980 2099 T CA -0.747 61.425 62.100 0.119 0.000 1.071 2099 T CB 0.731 69.657 68.868 0.098 0.000 0.941 2099 T HN 0.758 nan 8.240 nan 0.000 0.487 2100 E N 0.602 120.873 120.200 0.118 0.000 2.429 2100 E HA 0.573 4.923 4.350 0.000 0.000 0.276 2100 E C -1.584 175.083 176.600 0.111 0.000 0.953 2100 E CA -1.123 55.350 56.400 0.121 0.000 0.787 2100 E CB 1.330 31.103 29.700 0.122 0.000 1.307 2100 E HN 0.212 nan 8.360 nan 0.000 0.458 2101 V N 1.860 121.839 119.914 0.108 0.000 2.334 2101 V HA 0.170 4.290 4.120 0.000 0.000 0.267 2101 V C -0.300 175.851 176.094 0.095 0.000 1.040 2101 V CA -0.629 61.720 62.300 0.082 0.000 0.866 2101 V CB 1.034 32.889 31.823 0.054 0.000 1.019 2101 V HN 0.513 nan 8.190 nan 0.000 0.468 2102 V N 7.365 127.344 119.914 0.107 0.000 2.383 2102 V HA 0.368 4.488 4.120 0.000 0.000 0.275 2102 V C 0.163 176.328 176.094 0.118 0.000 1.036 2102 V CA -0.137 62.263 62.300 0.166 0.000 0.889 2102 V CB 1.868 33.792 31.823 0.170 0.000 0.985 2102 V HN 0.599 nan 8.190 nan 0.000 0.459 2103 V N 8.333 128.344 119.914 0.162 0.000 2.223 2103 V HA 0.352 4.472 4.120 0.000 0.000 0.249 2103 V C 0.884 177.043 176.094 0.108 0.000 1.233 2103 V CA 0.793 63.158 62.300 0.109 0.000 1.131 2103 V CB -0.663 31.222 31.823 0.105 0.000 1.298 2103 V HN 1.050 nan 8.190 nan 0.000 0.498 2104 N N 3.137 121.844 118.700 0.012 0.000 2.104 2104 N HA 0.647 5.387 4.740 0.000 0.000 0.225 2104 N C 1.749 177.238 175.510 -0.034 0.000 1.309 2104 N CA 0.343 53.351 53.050 -0.071 0.000 0.944 2104 N CB -0.464 37.915 38.487 -0.180 0.000 1.225 2104 N HN 0.429 nan 8.380 nan 0.000 0.350 2105 V N 0.144 120.027 119.914 -0.052 0.000 2.300 2105 V HA -0.015 4.105 4.120 0.000 0.000 0.234 2105 V C 2.289 178.380 176.094 -0.004 0.000 0.981 2105 V CA 3.263 65.547 62.300 -0.028 0.000 1.026 2105 V CB -1.437 30.369 31.823 -0.029 0.000 0.678 2105 V HN 1.131 nan 8.190 nan 0.000 0.503 2106 G N 0.324 109.124 108.800 0.000 0.000 3.332 2106 G HA2 0.479 4.439 3.960 0.000 0.000 0.242 2106 G HA3 0.479 4.439 3.960 0.000 0.000 0.242 2106 G C 0.487 175.402 174.900 0.024 0.000 1.276 2106 G CA 0.865 45.973 45.100 0.013 0.000 0.988 2106 G HN 1.223 nan 8.290 nan 0.000 0.517 2107 G N -1.125 107.690 108.800 0.023 0.000 2.543 2107 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 2107 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 2107 G C -0.552 174.377 174.900 0.049 0.000 1.310 2107 G CA 0.104 45.223 45.100 0.031 0.000 1.025 2107 G HN 0.534 nan 8.290 nan 0.000 0.502 2108 T N -1.560 113.024 114.554 0.050 0.000 3.033 2108 T HA 0.437 4.787 4.350 0.000 0.000 0.362 2108 T C -1.406 173.331 174.700 0.062 0.000 1.723 2108 T CA -0.643 61.503 62.100 0.077 0.000 1.110 2108 T CB 1.335 70.280 68.868 0.128 0.000 1.515 2108 T HN 0.754 nan 8.240 nan 0.000 0.484 2109 M N 3.053 122.701 119.600 0.079 0.000 2.501 2109 M HA 0.608 5.088 4.480 0.000 0.000 0.293 2109 M C -1.947 174.419 176.300 0.111 0.000 1.192 2109 M CA -0.388 54.951 55.300 0.065 0.000 0.886 2109 M CB 2.217 34.838 32.600 0.034 0.000 1.710 2109 M HN 0.912 nan 8.290 nan 0.000 0.457 2110 Q N 2.133 122.013 119.800 0.134 0.000 2.426 2110 Q HA 0.638 4.978 4.340 0.000 0.000 0.278 2110 Q C -0.752 175.306 176.000 0.096 0.000 1.007 2110 Q CA -0.550 55.324 55.803 0.117 0.000 0.850 2110 Q CB 2.636 31.460 28.738 0.143 0.000 1.427 2110 Q HN 0.877 nan 8.270 nan 0.000 0.391 2111 M N 2.713 122.350 119.600 0.062 0.000 2.211 2111 M HA 0.554 5.034 4.480 0.000 0.000 0.356 2111 M C -0.813 175.513 176.300 0.044 0.000 1.216 2111 M CA 0.128 55.456 55.300 0.048 0.000 1.134 2111 M CB -0.403 32.217 32.600 0.033 0.000 1.564 2111 M HN 0.595 nan 8.290 nan 0.000 0.463 2112 L N 0.000 121.248 121.223 0.042 0.000 2.949 2112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 2112 L CA 0.000 54.859 54.840 0.032 0.000 0.813 2112 L CB 0.000 42.084 42.059 0.041 0.000 0.961 2112 L HN 0.000 nan 8.230 nan 0.000 0.502