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 2z47_1_B DATA FIRST_RESID 2001 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYLHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 0.000 177.452 177.584 -0.219 0.000 1.274 2001 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 2001 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 2002 P HA 0.495 nan 4.420 nan 0.000 0.271 2002 P C -0.799 176.301 177.300 -0.334 0.000 1.220 2002 P CA 0.075 62.866 63.100 -0.515 0.000 0.768 2002 P CB 0.548 31.523 31.700 -1.208 0.000 0.848 2003 K N 1.848 122.098 120.400 -0.250 0.000 2.345 2003 K HA 0.663 4.983 4.320 -0.001 0.000 0.255 2003 K C -0.705 175.792 176.600 -0.171 0.000 0.934 2003 K CA -0.829 55.359 56.287 -0.165 0.000 0.801 2003 K CB 1.610 34.038 32.500 -0.120 0.000 1.137 2003 K HN 0.526 nan 8.250 nan 0.000 0.424 2004 A N 5.293 128.024 122.820 -0.147 0.000 2.520 2004 A HA 0.249 4.569 4.320 -0.001 0.000 0.245 2004 A C -1.983 175.440 177.584 -0.269 0.000 1.072 2004 A CA -0.818 51.062 52.037 -0.262 0.000 0.761 2004 A CB -0.474 18.443 19.000 -0.137 0.000 1.004 2004 A HN 0.630 nan 8.150 nan 0.000 0.499 2005 P HA 0.423 nan 4.420 nan 0.000 0.276 2005 P C 0.025 177.274 177.300 -0.084 0.000 1.261 2005 P CA -0.179 62.821 63.100 -0.167 0.000 0.800 2005 P CB 0.795 32.437 31.700 -0.097 0.000 1.066 2006 A N 1.140 123.953 122.820 -0.012 0.000 2.429 2006 A HA 0.126 4.445 4.320 -0.001 0.000 0.242 2006 A C 0.372 177.997 177.584 0.069 0.000 1.088 2006 A CA -0.080 51.970 52.037 0.022 0.000 0.784 2006 A CB -0.576 18.434 19.000 0.018 0.000 1.038 2006 A HN 0.524 nan 8.150 nan 0.000 0.501 2007 D N -0.566 119.868 120.400 0.057 0.000 2.363 2007 D HA 0.406 5.046 4.640 -0.001 0.000 0.240 2007 D C 1.298 177.631 176.300 0.055 0.000 1.236 2007 D CA 1.497 55.530 54.000 0.054 0.000 0.927 2007 D CB 0.356 41.165 40.800 0.015 0.000 1.150 2007 D HN 1.203 nan 8.370 nan 0.000 0.458 2008 G N -0.207 108.621 108.800 0.048 0.000 2.136 2008 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.242 2008 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.242 2008 G C 0.288 175.239 174.900 0.085 0.000 0.989 2008 G CA 0.135 45.268 45.100 0.054 0.000 0.682 2008 G HN 0.476 nan 8.290 nan 0.000 0.522 2009 L N 0.665 121.966 121.223 0.131 0.000 2.462 2009 L HA 0.475 4.815 4.340 -0.001 0.000 0.272 2009 L C 0.739 177.701 176.870 0.152 0.000 1.166 2009 L CA -0.206 54.733 54.840 0.164 0.000 0.880 2009 L CB 0.459 42.679 42.059 0.267 0.000 1.142 2009 L HN 0.203 nan 8.230 nan 0.000 0.473 2010 K N 6.515 126.985 120.400 0.117 0.000 2.240 2010 K HA 0.387 4.706 4.320 -0.001 0.000 0.271 2010 K C -0.917 175.746 176.600 0.105 0.000 1.018 2010 K CA -0.555 55.795 56.287 0.104 0.000 0.874 2010 K CB 1.002 33.550 32.500 0.080 0.000 1.098 2010 K HN 0.655 nan 8.250 nan 0.000 0.458 2011 M N 4.794 124.463 119.600 0.114 0.000 2.094 2011 M HA 0.112 4.592 4.480 -0.001 0.000 0.348 2011 M C -0.758 175.617 176.300 0.124 0.000 1.267 2011 M CA -0.406 54.967 55.300 0.123 0.000 1.125 2011 M CB 0.827 33.503 32.600 0.126 0.000 1.527 2011 M HN 0.525 nan 8.290 nan 0.000 0.447 2012 D N 0.754 121.209 120.400 0.092 0.000 2.957 2012 D HA 0.169 4.809 4.640 -0.001 0.000 0.352 2012 D C 0.349 176.669 176.300 0.032 0.000 1.352 2012 D CA -0.442 53.601 54.000 0.073 0.000 0.831 2012 D CB 0.301 41.134 40.800 0.056 0.000 1.147 2012 D HN 0.146 nan 8.370 nan 0.000 0.467 2013 K N -0.089 120.317 120.400 0.010 0.000 2.365 2013 K HA 0.107 4.427 4.320 -0.001 0.000 0.197 2013 K C 0.918 177.496 176.600 -0.036 0.000 1.042 2013 K CA 0.773 56.993 56.287 -0.111 0.000 0.987 2013 K CB 0.260 32.487 32.500 -0.456 0.000 0.779 2013 K HN 0.528 nan 8.250 nan 0.000 0.484 2014 T N -3.498 111.094 114.554 0.063 0.000 2.762 2014 T HA 0.340 4.690 4.350 -0.001 0.000 0.272 2014 T C 0.630 175.370 174.700 0.067 0.000 0.982 2014 T CA -0.785 61.363 62.100 0.080 0.000 1.013 2014 T CB 1.136 70.095 68.868 0.151 0.000 1.309 2014 T HN -0.162 nan 8.240 nan 0.000 0.572 2015 K N -0.022 120.410 120.400 0.053 0.000 2.487 2015 K HA 0.150 4.470 4.320 -0.001 0.000 0.192 2015 K C 0.551 177.178 176.600 0.045 0.000 1.027 2015 K CA 0.465 56.774 56.287 0.037 0.000 1.054 2015 K CB 0.132 32.643 32.500 0.018 0.000 0.824 2015 K HN 0.474 nan 8.250 nan 0.000 0.510 2016 Q N 1.402 121.245 119.800 0.073 0.000 2.943 2016 Q HA 0.177 4.517 4.340 -0.001 0.000 0.327 2016 Q C -2.548 173.578 176.000 0.210 0.000 0.937 2016 Q CA -1.756 54.108 55.803 0.102 0.000 0.914 2016 Q CB 1.301 30.015 28.738 -0.039 0.000 1.339 2016 Q HN 0.068 nan 8.270 nan 0.000 0.417 2017 P HA 0.008 nan 4.420 nan 0.000 0.267 2017 P C -0.429 176.965 177.300 0.157 0.000 1.200 2017 P CA 0.106 63.297 63.100 0.151 0.000 0.772 2017 P CB 1.260 33.023 31.700 0.105 0.000 0.855 2018 V N 2.920 122.909 119.914 0.125 0.000 2.709 2018 V HA 0.219 4.339 4.120 -0.001 0.000 0.308 2018 V C 0.234 176.380 176.094 0.087 0.000 1.062 2018 V CA -0.892 61.452 62.300 0.073 0.000 0.901 2018 V CB 2.437 34.259 31.823 -0.001 0.000 1.003 2018 V HN 0.272 nan 8.190 nan 0.000 0.425 2019 V N 4.515 124.476 119.914 0.079 0.000 2.465 2019 V HA 0.418 4.537 4.120 -0.001 0.000 0.279 2019 V C -0.571 175.604 176.094 0.134 0.000 1.045 2019 V CA -0.274 62.085 62.300 0.098 0.000 0.938 2019 V CB 1.246 33.107 31.823 0.064 0.000 0.986 2019 V HN 0.683 nan 8.190 nan 0.000 0.467 2020 F N 5.338 125.289 119.950 0.001 0.000 2.467 2020 F HA 0.574 5.100 4.527 -0.001 0.000 0.336 2020 F C 0.044 175.854 175.800 0.016 0.000 1.123 2020 F CA -0.675 57.302 58.000 -0.038 0.000 0.964 2020 F CB 1.434 40.362 39.000 -0.120 0.000 1.136 2020 F HN 0.435 nan 8.300 nan 0.000 0.447 2021 N N 5.214 123.449 118.700 -0.775 0.000 2.476 2021 N HA 0.128 4.868 4.740 -0.001 0.000 0.257 2021 N C 0.256 175.371 175.510 -0.658 0.000 0.970 2021 N CA -0.366 52.406 53.050 -0.463 0.000 0.938 2021 N CB 1.086 39.452 38.487 -0.203 0.000 1.144 2021 N HN 0.784 nan 8.380 nan 0.000 0.500 2022 H N 0.612 119.466 119.070 -0.360 0.000 2.421 2022 H HA -0.129 4.427 4.556 0.000 0.000 0.298 2022 H C 2.021 177.341 175.328 -0.013 0.000 1.087 2022 H CA 2.064 58.052 56.048 -0.101 0.000 1.330 2022 H CB 0.375 30.203 29.762 0.111 0.000 1.388 2022 H HN 0.586 nan 8.280 nan 0.000 0.526 2023 S N -0.265 115.475 115.700 0.067 0.000 2.400 2023 S HA -0.183 4.287 4.470 -0.001 0.000 0.232 2023 S C 2.050 176.642 174.600 -0.014 0.000 1.025 2023 S CA 1.485 59.705 58.200 0.034 0.000 0.993 2023 S CB -0.718 62.487 63.200 0.008 0.000 0.808 2023 S HN 0.597 nan 8.310 nan 0.000 0.478 2024 T N -2.361 112.151 114.554 -0.070 0.000 3.129 2024 T HA 0.203 4.552 4.350 -0.001 0.000 0.251 2024 T C 0.506 174.997 174.700 -0.348 0.000 1.117 2024 T CA 0.374 62.358 62.100 -0.193 0.000 1.034 2024 T CB -0.465 68.247 68.868 -0.260 0.000 0.968 2024 T HN 0.645 nan 8.240 nan 0.000 0.526 2025 H N -0.134 118.890 119.070 -0.076 0.000 2.567 2025 H HA 0.430 4.986 4.556 -0.000 0.000 0.267 2025 H C 1.432 176.792 175.328 0.054 0.000 1.148 2025 H CA -0.505 55.544 56.048 0.002 0.000 1.031 2025 H CB 0.456 30.242 29.762 0.040 0.000 1.691 2025 H HN 0.268 nan 8.280 nan 0.000 0.588 2026 K N 0.567 121.032 120.400 0.108 0.000 2.360 2026 K HA 0.006 4.325 4.320 -0.001 0.000 0.201 2026 K C 1.828 178.479 176.600 0.084 0.000 1.046 2026 K CA 0.948 57.298 56.287 0.105 0.000 0.945 2026 K CB 0.229 32.768 32.500 0.066 0.000 0.750 2026 K HN 0.252 nan 8.250 nan 0.000 0.464 2027 A N 1.001 123.857 122.820 0.060 0.000 2.208 2027 A HA 0.054 4.373 4.320 -0.001 0.000 0.209 2027 A C 0.685 178.312 177.584 0.072 0.000 1.161 2027 A CA 0.212 52.278 52.037 0.049 0.000 0.782 2027 A CB 0.242 19.253 19.000 0.019 0.000 0.816 2027 A HN -0.000 nan 8.150 nan 0.000 0.477 2028 V N 0.994 120.974 119.914 0.109 0.000 2.427 2028 V HA 0.179 4.299 4.120 -0.001 0.000 0.286 2028 V C 0.388 176.557 176.094 0.125 0.000 1.034 2028 V CA -0.918 61.454 62.300 0.120 0.000 0.893 2028 V CB 1.385 33.305 31.823 0.162 0.000 0.982 2028 V HN 0.468 nan 8.190 nan 0.000 0.452 2029 K N 2.760 123.222 120.400 0.103 0.000 2.448 2029 K HA 0.040 4.360 4.320 -0.001 0.000 0.278 2029 K C 1.096 177.773 176.600 0.129 0.000 1.009 2029 K CA -0.274 56.078 56.287 0.108 0.000 0.995 2029 K CB 0.496 33.049 32.500 0.088 0.000 0.917 2029 K HN 0.859 nan 8.250 nan 0.000 0.481 2030 C N 3.153 122.560 119.300 0.177 0.000 2.385 2030 C HA -0.145 4.315 4.460 -0.001 0.000 0.275 2030 C C 2.364 177.451 174.990 0.162 0.000 1.207 2030 C CA 1.332 60.509 59.018 0.265 0.000 1.760 2030 C CB -1.306 26.652 27.740 0.364 0.000 2.051 2030 C HN 1.064 nan 8.230 nan 0.000 0.467 2031 G N -0.195 108.666 108.800 0.102 0.000 2.625 2031 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.214 2031 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.214 2031 G C 0.956 175.818 174.900 -0.063 0.000 1.132 2031 G CA 0.884 45.980 45.100 -0.007 0.000 0.782 2031 G HN 0.526 nan 8.290 nan 0.000 0.538 2032 D N -0.810 119.581 120.400 -0.016 0.000 2.224 2032 D HA 0.009 4.649 4.640 -0.001 0.000 0.205 2032 D C 2.147 178.383 176.300 -0.106 0.000 0.965 2032 D CA 0.539 54.536 54.000 -0.005 0.000 0.852 2032 D CB 0.108 40.935 40.800 0.046 0.000 0.947 2032 D HN 0.344 nan 8.370 nan 0.000 0.494 2033 C N -0.925 118.250 119.300 -0.209 0.000 2.406 2033 C HA 0.120 4.579 4.460 -0.001 0.000 0.343 2033 C C 0.933 175.594 174.990 -0.549 0.000 1.397 2033 C CA -0.237 58.548 59.018 -0.387 0.000 2.069 2033 C CB -0.434 26.994 27.740 -0.521 0.000 2.374 2033 C HN 0.337 nan 8.230 nan 0.000 0.545 2034 H N 2.363 121.206 119.070 -0.378 0.000 2.799 2034 H HA 0.170 4.726 4.556 -0.000 0.000 0.225 2034 H C 0.227 175.173 175.328 -0.637 0.000 1.904 2034 H CA 0.136 55.800 56.048 -0.639 0.000 1.344 2034 H CB -0.834 28.308 29.762 -1.033 0.000 1.744 2034 H HN 0.720 nan 8.280 nan 0.000 0.542 2035 H N -0.080 118.679 119.070 -0.519 0.000 2.745 2035 H HA 0.219 4.774 4.556 -0.001 0.000 0.373 2035 H C -2.672 172.417 175.328 -0.400 0.000 1.226 2035 H CA -2.218 53.425 56.048 -0.675 0.000 1.435 2035 H CB -0.158 28.629 29.762 -1.626 0.000 1.461 2035 H HN 0.137 nan 8.280 nan 0.000 0.616 2036 P HA 0.137 nan 4.420 nan 0.000 0.271 2036 P C -0.950 176.445 177.300 0.158 0.000 1.216 2036 P CA -0.138 62.989 63.100 0.046 0.000 0.776 2036 P CB 0.888 32.651 31.700 0.104 0.000 0.881 2037 V N 4.071 124.028 119.914 0.072 0.000 2.612 2037 V HA 0.280 4.399 4.120 -0.001 0.000 0.301 2037 V C 0.047 176.174 176.094 0.054 0.000 1.059 2037 V CA -0.679 61.672 62.300 0.086 0.000 0.886 2037 V CB 1.432 33.275 31.823 0.034 0.000 1.007 2037 V HN 0.639 nan 8.190 nan 0.000 0.426 2038 N N 3.593 122.330 118.700 0.061 0.000 2.735 2038 N HA -0.205 4.535 4.740 -0.001 0.000 0.248 2038 N C 1.140 176.677 175.510 0.044 0.000 1.083 2038 N CA 1.558 54.635 53.050 0.045 0.000 0.703 2038 N CB -0.890 37.616 38.487 0.031 0.000 1.005 2038 N HN 1.683 nan 8.380 nan 0.000 0.550 2039 G N -1.015 107.819 108.800 0.056 0.000 2.148 2039 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.254 2039 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.254 2039 G C -0.112 174.817 174.900 0.048 0.000 0.981 2039 G CA 1.032 46.163 45.100 0.053 0.000 0.670 2039 G HN 0.546 nan 8.290 nan 0.000 0.528 2040 K N 0.407 120.832 120.400 0.042 0.000 2.482 2040 K HA 0.396 4.715 4.320 -0.001 0.000 0.251 2040 K C -0.244 176.366 176.600 0.017 0.000 0.936 2040 K CA -0.848 55.463 56.287 0.039 0.000 0.791 2040 K CB 2.040 34.564 32.500 0.039 0.000 1.213 2040 K HN 0.291 nan 8.250 nan 0.000 0.428 2041 E N 1.972 122.187 120.200 0.025 0.000 2.465 2041 E HA -0.096 4.254 4.350 -0.001 0.000 0.260 2041 E C -0.637 175.897 176.600 -0.111 0.000 0.980 2041 E CA 0.549 56.906 56.400 -0.071 0.000 0.927 2041 E CB 0.472 30.175 29.700 0.006 0.000 0.934 2041 E HN 0.324 nan 8.360 nan 0.000 0.459 2042 D N 2.480 122.701 120.400 -0.298 0.000 2.280 2042 D HA 0.088 4.728 4.640 -0.001 0.000 0.236 2042 D C -0.645 175.433 176.300 -0.370 0.000 1.082 2042 D CA -0.370 53.493 54.000 -0.229 0.000 0.834 2042 D CB 0.635 41.298 40.800 -0.229 0.000 1.100 2042 D HN 0.455 nan 8.370 nan 0.000 0.486 2043 Y N 1.514 121.758 120.300 -0.094 0.000 2.607 2043 Y HA 0.148 4.698 4.550 -0.000 0.000 0.266 2043 Y C 1.047 176.901 175.900 -0.077 0.000 1.178 2043 Y CA -0.382 57.626 58.100 -0.153 0.000 1.226 2043 Y CB 0.525 38.827 38.460 -0.264 0.000 1.144 2043 Y HN 0.196 nan 8.280 nan 0.000 0.528 2044 Q N 0.610 120.437 119.800 0.046 0.000 2.396 2044 Q HA 0.185 4.525 4.340 -0.001 0.000 0.221 2044 Q C -0.074 175.962 176.000 0.061 0.000 1.025 2044 Q CA -0.638 55.191 55.803 0.044 0.000 0.946 2044 Q CB 0.925 29.675 28.738 0.019 0.000 1.224 2044 Q HN 0.190 nan 8.270 nan 0.000 0.539 2045 K N 0.234 120.671 120.400 0.061 0.000 2.485 2045 K HA -0.041 4.279 4.320 -0.001 0.000 0.277 2045 K C 0.788 177.440 176.600 0.086 0.000 0.990 2045 K CA -0.435 55.897 56.287 0.075 0.000 0.994 2045 K CB 0.389 32.923 32.500 0.057 0.000 0.906 2045 K HN 0.705 nan 8.250 nan 0.000 0.488 2046 C N 1.831 121.200 119.300 0.115 0.000 2.403 2046 C HA -0.163 4.297 4.460 -0.001 0.000 0.279 2046 C C 1.985 177.143 174.990 0.281 0.000 1.269 2046 C CA 1.096 60.231 59.018 0.196 0.000 1.774 2046 C CB -0.976 26.860 27.740 0.161 0.000 1.993 2046 C HN 0.863 nan 8.230 nan 0.000 0.496 2047 A N -0.151 122.782 122.820 0.188 0.000 2.415 2047 A HA 0.270 4.589 4.320 -0.001 0.000 0.248 2047 A C 0.754 178.355 177.584 0.029 0.000 1.299 2047 A CA 0.113 52.203 52.037 0.088 0.000 0.899 2047 A CB -0.437 18.459 19.000 -0.172 0.000 0.997 2047 A HN 0.505 nan 8.150 nan 0.000 0.506 2048 T N 1.693 116.273 114.554 0.042 0.000 2.903 2048 T HA 0.370 4.720 4.350 -0.001 0.000 0.314 2048 T C 0.877 175.580 174.700 0.006 0.000 1.078 2048 T CA 0.451 62.560 62.100 0.016 0.000 1.114 2048 T CB 0.661 69.539 68.868 0.017 0.000 0.987 2048 T HN 0.652 nan 8.240 nan 0.000 0.548 2049 A N 1.485 124.304 122.820 -0.002 0.000 2.565 2049 A HA 0.458 4.777 4.320 -0.001 0.000 0.237 2049 A C 1.655 179.234 177.584 -0.009 0.000 1.053 2049 A CA 0.313 52.347 52.037 -0.005 0.000 0.755 2049 A CB -0.975 18.022 19.000 -0.006 0.000 0.980 2049 A HN 1.665 nan 8.150 nan 0.000 0.506 2050 G N 0.451 109.244 108.800 -0.013 0.000 2.199 2050 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 2050 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 2050 G C 0.563 175.435 174.900 -0.046 0.000 0.982 2050 G CA 0.483 45.570 45.100 -0.021 0.000 0.632 2050 G HN 1.103 nan 8.290 nan 0.000 0.529 2051 C N -0.881 118.388 119.300 -0.052 0.000 3.015 2051 C HA 0.625 5.085 4.460 -0.001 0.000 0.161 2051 C C 0.986 175.887 174.990 -0.147 0.000 2.859 2051 C CA -0.509 58.430 59.018 -0.132 0.000 1.951 2051 C CB 0.013 27.723 27.740 -0.051 0.000 3.072 2051 C HN 0.447 nan 8.230 nan 0.000 0.388 2052 H N 2.223 121.368 119.070 0.124 0.000 2.799 2052 H HA 0.101 4.657 4.556 -0.000 0.000 0.225 2052 H C -0.122 175.306 175.328 0.166 0.000 1.904 2052 H CA 0.351 56.506 56.048 0.178 0.000 1.344 2052 H CB -0.650 29.259 29.762 0.245 0.000 1.744 2052 H HN 0.637 nan 8.280 nan 0.000 0.542 2053 D N -0.718 119.763 120.400 0.135 0.000 2.340 2053 D HA -0.088 4.552 4.640 -0.001 0.000 0.217 2053 D C 0.347 176.673 176.300 0.044 0.000 1.081 2053 D CA -0.286 53.745 54.000 0.051 0.000 0.842 2053 D CB 0.131 40.937 40.800 0.010 0.000 0.934 2053 D HN 0.079 nan 8.370 nan 0.000 0.511 2054 N N 0.892 119.652 118.700 0.100 0.000 2.419 2054 N HA 0.094 4.834 4.740 -0.001 0.000 0.264 2054 N C 0.560 176.141 175.510 0.119 0.000 1.031 2054 N CA -0.306 52.794 53.050 0.083 0.000 0.951 2054 N CB 0.999 39.535 38.487 0.081 0.000 1.101 2054 N HN -0.144 nan 8.380 nan 0.000 0.488 2055 M N 0.407 120.051 119.600 0.074 0.000 2.495 2055 M HA 0.082 4.562 4.480 -0.001 0.000 0.237 2055 M C 0.108 176.461 176.300 0.089 0.000 1.131 2055 M CA -0.069 55.289 55.300 0.097 0.000 1.032 2055 M CB -1.002 31.621 32.600 0.039 0.000 1.513 2055 M HN 0.475 nan 8.290 nan 0.000 0.488 2056 D N 2.011 122.452 120.400 0.069 0.000 2.493 2056 D HA -0.022 4.617 4.640 -0.001 0.000 0.240 2056 D C 0.755 177.087 176.300 0.053 0.000 1.142 2056 D CA 0.541 54.569 54.000 0.048 0.000 0.872 2056 D CB 1.110 41.931 40.800 0.035 0.000 1.173 2056 D HN 0.201 nan 8.370 nan 0.000 0.467 2057 K N 2.290 122.709 120.400 0.032 0.000 2.280 2057 K HA -0.104 4.216 4.320 -0.001 0.000 0.202 2057 K C 1.020 177.628 176.600 0.014 0.000 1.047 2057 K CA 0.940 57.238 56.287 0.017 0.000 0.942 2057 K CB 0.247 32.743 32.500 -0.006 0.000 0.739 2057 K HN 0.353 nan 8.250 nan 0.000 0.457 2058 K N 0.762 121.169 120.400 0.012 0.000 2.455 2058 K HA 0.055 4.375 4.320 -0.001 0.000 0.206 2058 K C -0.445 176.151 176.600 -0.006 0.000 1.027 2058 K CA -0.169 56.119 56.287 0.001 0.000 1.113 2058 K CB 0.517 33.014 32.500 -0.006 0.000 0.850 2058 K HN -0.024 nan 8.250 nan 0.000 0.503 2059 D N 1.883 122.290 120.400 0.011 0.000 2.339 2059 D HA 0.053 4.692 4.640 -0.001 0.000 0.241 2059 D C 0.288 176.558 176.300 -0.050 0.000 1.183 2059 D CA 0.055 54.054 54.000 -0.002 0.000 0.859 2059 D CB 0.884 41.706 40.800 0.038 0.000 1.067 2059 D HN -0.184 nan 8.370 nan 0.000 0.484 2060 K N 1.781 122.088 120.400 -0.156 0.000 2.397 2060 K HA 0.098 4.418 4.320 -0.001 0.000 0.202 2060 K C 0.689 177.036 176.600 -0.422 0.000 1.022 2060 K CA -0.205 55.811 56.287 -0.451 0.000 1.141 2060 K CB -0.008 32.262 32.500 -0.383 0.000 0.857 2060 K HN 0.448 nan 8.250 nan 0.000 0.514 2061 S N -0.414 115.194 115.700 -0.153 0.000 2.652 2061 S HA 0.403 4.873 4.470 -0.001 0.000 0.267 2061 S C 1.449 176.078 174.600 0.048 0.000 1.201 2061 S CA -0.058 58.108 58.200 -0.057 0.000 0.996 2061 S CB 1.274 64.463 63.200 -0.018 0.000 1.054 2061 S HN 0.111 nan 8.310 nan 0.000 0.561 2062 A N 0.265 123.126 122.820 0.069 0.000 2.178 2062 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 2062 A C 1.849 179.488 177.584 0.091 0.000 1.157 2062 A CA 0.856 52.961 52.037 0.112 0.000 0.689 2062 A CB -0.559 18.460 19.000 0.032 0.000 0.787 2062 A HN 0.664 nan 8.150 nan 0.000 0.465 2063 K N -0.022 120.433 120.400 0.092 0.000 2.361 2063 K HA 0.036 4.356 4.320 -0.001 0.000 0.196 2063 K C 1.051 177.779 176.600 0.212 0.000 1.039 2063 K CA 0.599 56.946 56.287 0.099 0.000 1.001 2063 K CB -0.600 31.934 32.500 0.055 0.000 0.795 2063 K HN 0.336 nan 8.250 nan 0.000 0.495 2064 G N 1.298 110.245 108.800 0.245 0.000 2.367 2064 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.282 2064 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.282 2064 G C 0.441 175.545 174.900 0.339 0.000 1.140 2064 G CA -0.256 45.002 45.100 0.263 0.000 1.088 2064 G HN 0.193 nan 8.290 nan 0.000 0.431 2065 Y N 3.036 123.440 120.300 0.173 0.000 2.114 2065 Y HA -0.151 4.399 4.550 0.001 0.000 0.284 2065 Y C 2.443 178.397 175.900 0.089 0.000 1.143 2065 Y CA 1.371 59.543 58.100 0.120 0.000 1.135 2065 Y CB 0.083 38.604 38.460 0.102 0.000 0.980 2065 Y HN 0.429 nan 8.280 nan 0.000 0.499 2066 L N -0.569 120.739 121.223 0.141 0.000 2.083 2066 L HA -0.250 4.090 4.340 -0.001 0.000 0.209 2066 L C 2.480 179.443 176.870 0.155 0.000 1.083 2066 L CA 1.703 56.616 54.840 0.121 0.000 0.752 2066 L CB -0.895 41.234 42.059 0.116 0.000 0.899 2066 L HN 0.376 nan 8.230 nan 0.000 0.433 2067 H N 0.587 119.679 119.070 0.036 0.000 2.352 2067 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 2067 H C 2.102 177.398 175.328 -0.052 0.000 1.097 2067 H CA 1.623 57.681 56.048 0.017 0.000 1.311 2067 H CB 0.049 29.829 29.762 0.030 0.000 1.377 2067 H HN 0.259 nan 8.280 nan 0.000 0.504 2068 A N 0.206 122.860 122.820 -0.277 0.000 2.067 2068 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 2068 A C 1.963 179.272 177.584 -0.458 0.000 1.158 2068 A CA 1.634 53.388 52.037 -0.473 0.000 0.661 2068 A CB -0.266 18.306 19.000 -0.713 0.000 0.801 2068 A HN 0.472 nan 8.150 nan 0.000 0.452 2069 M N -1.977 117.366 119.600 -0.429 0.000 2.514 2069 M HA 0.158 4.638 4.480 -0.001 0.000 0.258 2069 M C 1.098 177.054 176.300 -0.574 0.000 1.159 2069 M CA 1.056 56.029 55.300 -0.546 0.000 1.116 2069 M CB -0.859 31.319 32.600 -0.703 0.000 1.333 2069 M HN 0.578 nan 8.290 nan 0.000 0.487 2070 H N -0.835 118.102 119.070 -0.221 0.000 3.017 2070 H HA 0.231 4.786 4.556 -0.001 0.000 0.255 2070 H C -0.082 175.171 175.328 -0.126 0.000 0.990 2070 H CA -0.294 55.669 56.048 -0.141 0.000 1.205 2070 H CB 0.497 30.219 29.762 -0.068 0.000 1.460 2070 H HN 0.128 nan 8.280 nan 0.000 0.478 2071 D N 1.352 121.717 120.400 -0.058 0.000 2.329 2071 D HA 0.201 4.841 4.640 -0.001 0.000 0.246 2071 D C 0.159 176.408 176.300 -0.084 0.000 1.111 2071 D CA -0.076 53.892 54.000 -0.052 0.000 0.941 2071 D CB 1.443 42.244 40.800 0.002 0.000 1.169 2071 D HN 0.144 nan 8.370 nan 0.000 0.441 2072 K N -0.582 119.802 120.400 -0.027 0.000 2.168 2072 K HA 0.516 4.836 4.320 -0.001 0.000 0.239 2072 K C 0.733 177.321 176.600 -0.019 0.000 0.999 2072 K CA -0.754 55.516 56.287 -0.029 0.000 0.900 2072 K CB 1.341 33.835 32.500 -0.009 0.000 1.111 2072 K HN 0.554 nan 8.250 nan 0.000 0.452 2073 G N 0.988 109.771 108.800 -0.029 0.000 2.160 2073 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 2073 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 2073 G C 0.140 175.015 174.900 -0.041 0.000 1.008 2073 G CA 0.733 45.817 45.100 -0.027 0.000 0.724 2073 G HN 0.663 nan 8.290 nan 0.000 0.514 2074 T N -2.611 111.898 114.554 -0.075 0.000 2.913 2074 T HA 0.584 4.934 4.350 -0.001 0.000 0.287 2074 T C 1.278 175.860 174.700 -0.197 0.000 1.008 2074 T CA 0.222 62.256 62.100 -0.110 0.000 1.067 2074 T CB 2.192 70.961 68.868 -0.165 0.000 0.996 2074 T HN 0.244 nan 8.240 nan 0.000 0.513 2075 K N 0.086 120.290 120.400 -0.326 0.000 2.152 2075 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 2075 K C -0.514 175.587 176.600 -0.832 0.000 1.048 2075 K CA 1.095 56.998 56.287 -0.640 0.000 0.933 2075 K CB -0.109 31.834 32.500 -0.929 0.000 0.721 2075 K HN 0.618 nan 8.250 nan 0.000 0.447 2076 F N 1.154 121.030 119.950 -0.122 0.000 2.520 2076 F HA 0.346 4.873 4.527 -0.001 0.000 0.322 2076 F C -0.196 175.532 175.800 -0.121 0.000 1.103 2076 F CA -1.385 56.548 58.000 -0.112 0.000 0.926 2076 F CB 1.273 40.193 39.000 -0.133 0.000 1.154 2076 F HN -0.349 nan 8.300 nan 0.000 0.453 2077 K N 1.837 122.274 120.400 0.062 0.000 2.484 2077 K HA 0.148 4.468 4.320 -0.001 0.000 0.280 2077 K C 0.334 176.893 176.600 -0.069 0.000 1.013 2077 K CA -0.005 56.273 56.287 -0.016 0.000 1.029 2077 K CB 0.605 33.106 32.500 0.003 0.000 0.902 2077 K HN 0.832 nan 8.250 nan 0.000 0.481 2078 S N 0.912 116.533 115.700 -0.131 0.000 2.681 2078 S HA 0.114 4.583 4.470 -0.001 0.000 0.270 2078 S C 1.534 175.983 174.600 -0.251 0.000 1.209 2078 S CA -0.825 57.243 58.200 -0.219 0.000 0.988 2078 S CB 0.792 63.838 63.200 -0.257 0.000 1.006 2078 S HN 0.646 nan 8.310 nan 0.000 0.558 2079 C N 0.298 119.382 119.300 -0.359 0.000 2.388 2079 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 2079 C C 2.768 177.433 174.990 -0.542 0.000 1.210 2079 C CA 0.773 59.501 59.018 -0.483 0.000 1.743 2079 C CB -1.766 25.661 27.740 -0.522 0.000 2.047 2079 C HN 0.763 nan 8.230 nan 0.000 0.458 2080 V N 1.360 121.054 119.914 -0.366 0.000 2.453 2080 V HA -0.040 4.080 4.120 -0.001 0.000 0.247 2080 V C 2.683 178.727 176.094 -0.084 0.000 1.048 2080 V CA 2.241 64.428 62.300 -0.188 0.000 1.049 2080 V CB -1.567 30.208 31.823 -0.081 0.000 0.672 2080 V HN 0.688 nan 8.190 nan 0.000 0.457 2081 G N -1.215 107.525 108.800 -0.101 0.000 2.446 2081 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.217 2081 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.217 2081 G C 1.903 176.796 174.900 -0.013 0.000 1.168 2081 G CA 1.289 46.359 45.100 -0.051 0.000 0.771 2081 G HN 0.538 nan 8.290 nan 0.000 0.551 2082 C N 0.028 119.318 119.300 -0.017 0.000 2.446 2082 C HA 0.059 4.519 4.460 -0.001 0.000 0.277 2082 C C 2.534 177.618 174.990 0.157 0.000 1.275 2082 C CA 1.185 60.239 59.018 0.060 0.000 1.727 2082 C CB -1.319 26.468 27.740 0.079 0.000 2.010 2082 C HN 0.626 nan 8.230 nan 0.000 0.486 2083 H N -0.182 118.887 119.070 -0.001 0.000 2.387 2083 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 2083 H C 2.211 177.537 175.328 -0.003 0.000 1.090 2083 H CA 1.511 57.559 56.048 -0.000 0.000 1.332 2083 H CB -0.080 29.681 29.762 -0.001 0.000 1.386 2083 H HN 0.446 nan 8.280 nan 0.000 0.516 2084 L N 0.704 122.001 121.223 0.123 0.000 2.046 2084 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 2084 L C 2.239 179.135 176.870 0.043 0.000 1.077 2084 L CA 1.350 56.228 54.840 0.065 0.000 0.747 2084 L CB -0.221 41.863 42.059 0.042 0.000 0.896 2084 L HN 0.368 nan 8.230 nan 0.000 0.432 2085 E N -0.897 119.329 120.200 0.043 0.000 2.152 2085 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 2085 E C 2.065 178.677 176.600 0.021 0.000 0.983 2085 E CA 1.521 57.937 56.400 0.027 0.000 0.818 2085 E CB -0.061 29.654 29.700 0.026 0.000 0.758 2085 E HN 0.453 nan 8.360 nan 0.000 0.467 2086 T N 0.928 115.499 114.554 0.027 0.000 2.777 2086 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 2086 T C 2.029 176.718 174.700 -0.018 0.000 1.040 2086 T CA 1.175 63.273 62.100 -0.003 0.000 1.141 2086 T CB -0.132 68.720 68.868 -0.028 0.000 0.868 2086 T HN 0.223 nan 8.240 nan 0.000 0.444 2087 A N 0.748 123.562 122.820 -0.010 0.000 1.968 2087 A HA 0.406 4.726 4.320 -0.001 0.000 0.217 2087 A C 1.914 179.495 177.584 -0.006 0.000 1.169 2087 A CA 1.493 53.522 52.037 -0.014 0.000 0.638 2087 A CB -1.284 17.715 19.000 -0.002 0.000 0.812 2087 A HN 0.712 nan 8.150 nan 0.000 0.446 2088 G N -0.995 107.806 108.800 0.002 0.000 2.611 2088 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.301 2088 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.301 2088 G C 1.091 175.993 174.900 0.003 0.000 1.233 2088 G CA 1.124 46.225 45.100 0.002 0.000 0.993 2088 G HN 1.618 nan 8.290 nan 0.000 0.553 2089 A N -0.143 122.677 122.820 0.000 0.000 2.379 2089 A HA 0.454 4.774 4.320 -0.001 0.000 0.236 2089 A C 0.822 178.406 177.584 -0.001 0.000 1.272 2089 A CA 1.238 53.276 52.037 0.001 0.000 0.886 2089 A CB 0.025 19.025 19.000 0.001 0.000 0.962 2089 A HN 0.665 nan 8.150 nan 0.000 0.504 2090 D N 0.981 121.379 120.400 -0.003 0.000 2.402 2090 D HA 0.435 5.075 4.640 -0.001 0.000 0.235 2090 D C 1.307 177.605 176.300 -0.004 0.000 1.226 2090 D CA 0.529 54.526 54.000 -0.006 0.000 0.918 2090 D CB 0.985 41.778 40.800 -0.012 0.000 1.043 2090 D HN 0.185 nan 8.370 nan 0.000 0.506 2091 A N 4.248 127.067 122.820 -0.001 0.000 1.917 2091 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 2091 A C 2.156 179.741 177.584 0.002 0.000 1.182 2091 A CA 2.020 54.059 52.037 0.003 0.000 0.633 2091 A CB -0.540 18.462 19.000 0.003 0.000 0.819 2091 A HN 0.631 nan 8.150 nan 0.000 0.448 2092 A N -0.655 122.164 122.820 -0.003 0.000 1.877 2092 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 2092 A C 2.121 179.699 177.584 -0.010 0.000 1.186 2092 A CA 1.867 53.901 52.037 -0.005 0.000 0.620 2092 A CB -0.369 18.626 19.000 -0.009 0.000 0.822 2092 A HN 0.342 nan 8.150 nan 0.000 0.443 2093 K N -0.213 120.177 120.400 -0.016 0.000 2.148 2093 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 2093 K C 1.966 178.556 176.600 -0.017 0.000 1.050 2093 K CA 1.374 57.645 56.287 -0.028 0.000 0.942 2093 K CB -0.280 32.198 32.500 -0.037 0.000 0.724 2093 K HN 0.562 nan 8.250 nan 0.000 0.446 2094 K N 1.047 121.446 120.400 -0.002 0.000 2.057 2094 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 2094 K C 2.054 178.669 176.600 0.025 0.000 1.049 2094 K CA 1.440 57.736 56.287 0.015 0.000 0.931 2094 K CB 0.043 32.553 32.500 0.016 0.000 0.714 2094 K HN -0.173 nan 8.250 nan 0.000 0.440 2095 K N 1.330 121.741 120.400 0.018 0.000 2.057 2095 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 2095 K C 1.805 178.421 176.600 0.027 0.000 1.050 2095 K CA 1.682 57.984 56.287 0.026 0.000 0.935 2095 K CB -0.063 32.449 32.500 0.019 0.000 0.715 2095 K HN 0.185 nan 8.250 nan 0.000 0.439 2096 E N -0.297 119.909 120.200 0.009 0.000 2.072 2096 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 2096 E C 1.493 178.095 176.600 0.003 0.000 0.985 2096 E CA 1.291 57.690 56.400 -0.001 0.000 0.801 2096 E CB 0.070 29.755 29.700 -0.025 0.000 0.750 2096 E HN 0.343 nan 8.360 nan 0.000 0.452 2097 L N -0.732 120.491 121.223 0.001 0.000 2.556 2097 L HA 0.131 4.471 4.340 -0.001 0.000 0.226 2097 L C 1.978 178.961 176.870 0.187 0.000 1.089 2097 L CA 0.929 55.793 54.840 0.040 0.000 0.864 2097 L CB 0.553 42.522 42.059 -0.151 0.000 1.067 2097 L HN 0.185 nan 8.230 nan 0.000 0.477 2098 T N -4.290 110.331 114.554 0.111 0.000 3.016 2098 T HA 0.199 4.548 4.350 -0.001 0.000 0.271 2098 T C 1.004 175.763 174.700 0.098 0.000 0.968 2098 T CA 0.174 62.341 62.100 0.111 0.000 0.891 2098 T CB 0.174 69.097 68.868 0.091 0.000 1.149 2098 T HN 0.082 nan 8.240 nan 0.000 0.524 2099 G N 0.368 109.219 108.800 0.086 0.000 2.414 2099 G HA2 0.285 4.245 3.960 -0.001 0.000 0.236 2099 G HA3 0.285 4.245 3.960 -0.001 0.000 0.236 2099 G C 0.994 175.975 174.900 0.135 0.000 1.293 2099 G CA -0.150 45.004 45.100 0.089 0.000 0.869 2099 G HN 0.473 nan 8.290 nan 0.000 0.556 2100 C N 1.227 120.604 119.300 0.129 0.000 2.468 2100 C HA 0.233 4.693 4.460 -0.001 0.000 0.277 2100 C C 0.970 176.054 174.990 0.157 0.000 1.400 2100 C CA 0.258 59.375 59.018 0.166 0.000 1.770 2100 C CB -0.838 26.950 27.740 0.079 0.000 1.905 2100 C HN 0.468 nan 8.230 nan 0.000 0.519 2101 K N -0.696 119.772 120.400 0.115 0.000 2.523 2101 K HA 0.463 4.783 4.320 -0.001 0.000 0.257 2101 K C 0.324 176.974 176.600 0.083 0.000 0.932 2101 K CA 0.303 56.648 56.287 0.097 0.000 0.812 2101 K CB 1.522 34.053 32.500 0.052 0.000 1.326 2101 K HN 0.175 nan 8.250 nan 0.000 0.433 2102 G N 1.063 109.911 108.800 0.080 0.000 2.143 2102 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.248 2102 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.248 2102 G C 0.147 175.080 174.900 0.055 0.000 0.991 2102 G CA 0.845 45.980 45.100 0.057 0.000 0.689 2102 G HN 0.740 nan 8.290 nan 0.000 0.522 2103 S N -1.396 114.347 115.700 0.072 0.000 2.758 2103 S HA 0.692 5.162 4.470 -0.001 0.000 0.292 2103 S C 1.047 175.669 174.600 0.037 0.000 1.131 2103 S CA -0.149 58.082 58.200 0.053 0.000 0.997 2103 S CB 1.552 64.791 63.200 0.065 0.000 1.111 2103 S HN 0.158 nan 8.310 nan 0.000 0.552 2104 K N -0.665 119.748 120.400 0.022 0.000 2.486 2104 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 2104 K C 1.163 177.762 176.600 -0.002 0.000 1.033 2104 K CA 0.413 56.708 56.287 0.013 0.000 1.004 2104 K CB -0.444 32.059 32.500 0.006 0.000 0.798 2104 K HN 0.552 nan 8.250 nan 0.000 0.495 2105 C N -0.417 118.854 119.300 -0.048 0.000 2.543 2105 C HA 0.111 4.571 4.460 -0.001 0.000 0.289 2105 C C 0.723 175.570 174.990 -0.238 0.000 1.368 2105 C CA -0.101 58.797 59.018 -0.200 0.000 1.778 2105 C CB -0.176 27.340 27.740 -0.375 0.000 2.155 2105 C HN 0.353 nan 8.230 nan 0.000 0.529 2106 H N 1.216 120.325 119.070 0.065 0.000 2.762 2106 H HA 0.343 4.898 4.556 -0.001 0.000 0.310 2106 H C 0.145 175.501 175.328 0.047 0.000 1.004 2106 H CA -0.179 55.904 56.048 0.059 0.000 1.267 2106 H CB 1.085 30.887 29.762 0.065 0.000 1.437 2106 H HN 0.409 nan 8.280 nan 0.000 0.498 2107 S N 0.000 115.789 115.700 0.149 0.000 2.498 2107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 2107 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2107 S CB 0.000 63.241 63.200 0.068 0.000 0.593 2107 S HN 0.000 nan 8.310 nan 0.000 0.517