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 1ejx_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 0.000 176.305 176.300 0.008 0.000 1.140 2001 M CA 0.000 55.307 55.300 0.012 0.000 0.988 2001 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2002 I N 6.706 127.281 120.570 0.009 0.000 2.447 2002 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 2002 I C -2.166 173.951 176.117 0.001 0.000 1.023 2002 I CA -1.754 59.545 61.300 -0.002 0.000 1.083 2002 I CB 2.395 40.388 38.000 -0.012 0.000 1.245 2002 I HN 0.427 nan 8.210 nan 0.000 0.434 2003 P HA 0.047 nan 4.420 nan 0.000 0.262 2003 P C 0.850 178.151 177.300 0.001 0.000 1.182 2003 P CA 0.628 63.730 63.100 0.003 0.000 0.761 2003 P CB 0.517 32.217 31.700 -0.000 0.000 0.795 2004 G N 1.845 110.657 108.800 0.020 0.000 2.187 2004 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 2004 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 2004 G C 0.218 175.140 174.900 0.035 0.000 1.000 2004 G CA 0.374 45.496 45.100 0.037 0.000 0.718 2004 G HN 0.718 nan 8.290 nan 0.000 0.519 2005 E N -0.377 119.838 120.200 0.025 0.000 2.422 2005 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 2005 E C -0.113 176.590 176.600 0.173 0.000 1.108 2005 E CA -0.483 55.921 56.400 0.006 0.000 0.943 2005 E CB 0.681 30.392 29.700 0.017 0.000 0.961 2005 E HN 0.486 nan 8.360 nan 0.000 0.443 2006 Y N -0.266 120.046 120.300 0.021 0.000 2.403 2006 Y HA 0.173 4.722 4.550 -0.000 0.000 0.323 2006 Y C 0.524 176.447 175.900 0.038 0.000 1.226 2006 Y CA -1.095 57.022 58.100 0.029 0.000 1.235 2006 Y CB 1.465 39.926 38.460 0.000 0.000 1.248 2006 Y HN 0.617 nan 8.280 nan 0.000 0.489 2007 H N 2.406 121.580 119.070 0.174 0.000 2.645 2007 H HA 0.290 4.846 4.556 -0.000 0.000 0.257 2007 H C -1.559 173.806 175.328 0.061 0.000 1.269 2007 H CA -0.326 55.777 56.048 0.091 0.000 1.409 2007 H CB 0.242 30.035 29.762 0.052 0.000 1.434 2007 H HN 0.380 nan 8.280 nan 0.000 0.505 2008 V N 5.130 124.936 119.914 -0.181 0.000 2.555 2008 V HA 0.032 4.152 4.120 -0.000 0.000 0.286 2008 V C 0.908 176.937 176.094 -0.108 0.000 1.044 2008 V CA -0.332 61.919 62.300 -0.082 0.000 1.026 2008 V CB 1.097 32.901 31.823 -0.032 0.000 0.981 2008 V HN 0.553 nan 8.190 nan 0.000 0.480 2009 K N 5.974 126.387 120.400 0.021 0.000 2.412 2009 K HA 0.208 4.528 4.320 -0.000 0.000 0.284 2009 K C -2.150 174.458 176.600 0.013 0.000 1.046 2009 K CA -1.121 55.202 56.287 0.059 0.000 0.999 2009 K CB 0.742 33.277 32.500 0.059 0.000 0.941 2009 K HN 0.451 nan 8.250 nan 0.000 0.474 2010 P HA 0.179 nan 4.420 nan 0.000 0.268 2010 P C -0.109 177.195 177.300 0.008 0.000 1.208 2010 P CA -0.049 63.053 63.100 0.003 0.000 0.777 2010 P CB 0.688 32.395 31.700 0.011 0.000 0.875 2011 G N -0.049 108.753 108.800 0.003 0.000 2.302 2011 G HA2 0.312 4.271 3.960 -0.000 0.000 0.276 2011 G HA3 0.312 4.271 3.960 -0.000 0.000 0.276 2011 G C -1.934 172.967 174.900 0.002 0.000 1.316 2011 G CA -0.651 44.452 45.100 0.004 0.000 0.988 2011 G HN 0.675 nan 8.290 nan 0.000 0.479 2012 Q N -1.266 118.536 119.800 0.003 0.000 2.456 2012 Q HA 0.828 5.168 4.340 -0.000 0.000 0.284 2012 Q C -1.258 174.744 176.000 0.004 0.000 1.061 2012 Q CA -0.649 55.156 55.803 0.003 0.000 0.799 2012 Q CB 2.156 30.895 28.738 0.002 0.000 1.445 2012 Q HN 0.702 nan 8.270 nan 0.000 0.411 2013 I N 1.498 122.072 120.570 0.005 0.000 2.465 2013 I HA 0.701 4.871 4.170 -0.000 0.000 0.291 2013 I C -0.821 175.300 176.117 0.008 0.000 1.014 2013 I CA -1.003 60.301 61.300 0.007 0.000 1.093 2013 I CB 2.043 40.048 38.000 0.008 0.000 1.267 2013 I HN 0.714 nan 8.210 nan 0.000 0.431 2014 A N 7.798 130.623 122.820 0.008 0.000 2.309 2014 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 2014 A C -0.559 177.032 177.584 0.013 0.000 1.206 2014 A CA -0.283 51.759 52.037 0.009 0.000 0.850 2014 A CB 0.135 19.140 19.000 0.007 0.000 1.118 2014 A HN 0.653 nan 8.150 nan 0.000 0.523 2015 L N 1.870 123.102 121.223 0.015 0.000 2.344 2015 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 2015 L C 0.459 177.342 176.870 0.022 0.000 1.035 2015 L CA -0.738 54.116 54.840 0.023 0.000 0.807 2015 L CB 0.885 42.961 42.059 0.028 0.000 1.237 2015 L HN 0.953 nan 8.230 nan 0.000 0.442 2016 N N -0.683 118.035 118.700 0.030 0.000 2.721 2016 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 2016 N C -0.129 175.393 175.510 0.019 0.000 1.072 2016 N CA 0.702 53.768 53.050 0.027 0.000 0.710 2016 N CB -1.216 37.282 38.487 0.020 0.000 0.993 2016 N HN 0.890 nan 8.380 nan 0.000 0.547 2017 T N -2.955 111.610 114.554 0.017 0.000 2.946 2017 T HA 0.340 4.690 4.350 -0.000 0.000 0.311 2017 T C 1.624 176.332 174.700 0.013 0.000 1.063 2017 T CA 0.272 62.380 62.100 0.013 0.000 1.139 2017 T CB 1.461 70.336 68.868 0.011 0.000 0.994 2017 T HN 0.849 nan 8.240 nan 0.000 0.547 2018 G N 2.239 111.046 108.800 0.011 0.000 2.184 2018 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 2018 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 2018 G C 0.300 175.207 174.900 0.012 0.000 0.975 2018 G CA 0.095 45.201 45.100 0.011 0.000 0.642 2018 G HN 0.918 nan 8.290 nan 0.000 0.536 2019 R N 0.412 120.920 120.500 0.014 0.000 2.536 2019 R HA 0.712 5.052 4.340 -0.000 0.000 0.279 2019 R C 0.574 176.890 176.300 0.025 0.000 1.001 2019 R CA 0.017 56.125 56.100 0.013 0.000 1.027 2019 R CB 1.105 31.411 30.300 0.010 0.000 1.096 2019 R HN 0.591 nan 8.270 nan 0.000 0.502 2020 A N 1.473 124.310 122.820 0.029 0.000 2.477 2020 A HA 0.348 4.668 4.320 -0.000 0.000 0.246 2020 A C 0.386 178.069 177.584 0.165 0.000 1.078 2020 A CA 0.056 52.139 52.037 0.078 0.000 0.770 2020 A CB 0.060 19.105 19.000 0.075 0.000 1.011 2020 A HN 0.786 nan 8.150 nan 0.000 0.494 2021 T N -1.496 113.152 114.554 0.157 0.000 2.887 2021 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 2021 T C -0.227 174.475 174.700 0.004 0.000 1.087 2021 T CA -0.169 62.008 62.100 0.129 0.000 1.009 2021 T CB 0.918 69.804 68.868 0.030 0.000 1.203 2021 T HN 1.940 nan 8.240 nan 0.000 0.518 2022 C N -0.302 118.896 119.300 -0.169 0.000 3.321 2022 C HA 0.899 5.359 4.460 -0.000 0.000 0.329 2022 C C -1.325 173.524 174.990 -0.236 0.000 1.394 2022 C CA -1.212 57.660 59.018 -0.245 0.000 1.291 2022 C CB 0.943 28.433 27.740 -0.418 0.000 1.606 2022 C HN 1.234 nan 8.230 nan 0.000 0.463 2023 R N 0.648 121.034 120.500 -0.189 0.000 2.750 2023 R HA 0.918 5.258 4.340 -0.000 0.000 0.281 2023 R C -1.639 174.569 176.300 -0.154 0.000 0.972 2023 R CA -0.633 55.367 56.100 -0.167 0.000 0.912 2023 R CB 2.284 32.518 30.300 -0.110 0.000 1.187 2023 R HN 0.651 nan 8.270 nan 0.000 0.464 2024 V N 1.965 121.786 119.914 -0.154 0.000 2.932 2024 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 2024 V C -0.598 175.473 176.094 -0.038 0.000 1.147 2024 V CA -0.902 61.349 62.300 -0.081 0.000 0.951 2024 V CB 2.798 34.561 31.823 -0.099 0.000 1.031 2024 V HN 0.455 nan 8.190 nan 0.000 0.426 2025 V N 4.672 124.609 119.914 0.039 0.000 2.432 2025 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 2025 V C -0.183 175.998 176.094 0.146 0.000 1.043 2025 V CA -0.219 62.124 62.300 0.071 0.000 0.925 2025 V CB 1.628 33.495 31.823 0.072 0.000 0.985 2025 V HN 0.595 nan 8.190 nan 0.000 0.466 2026 V N 4.729 124.743 119.914 0.167 0.000 2.604 2026 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 2026 V C -0.275 175.955 176.094 0.226 0.000 1.043 2026 V CA -0.649 61.775 62.300 0.205 0.000 0.888 2026 V CB 1.916 33.819 31.823 0.132 0.000 0.995 2026 V HN 0.952 nan 8.190 nan 0.000 0.429 2027 E N 3.081 123.408 120.200 0.212 0.000 2.263 2027 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 2027 E C -1.078 175.643 176.600 0.202 0.000 0.884 2027 E CA -0.774 55.746 56.400 0.200 0.000 0.766 2027 E CB 1.556 31.357 29.700 0.168 0.000 1.196 2027 E HN 0.658 nan 8.360 nan 0.000 0.416 2028 N N 2.869 121.631 118.700 0.104 0.000 2.415 2028 N HA 0.054 4.794 4.740 -0.000 0.000 0.250 2028 N C -0.449 175.101 175.510 0.068 0.000 1.127 2028 N CA 0.287 53.377 53.050 0.066 0.000 0.945 2028 N CB 0.327 38.866 38.487 0.087 0.000 1.196 2028 N HN 0.526 nan 8.380 nan 0.000 0.499 2029 H N 0.638 119.706 119.070 -0.004 0.000 2.539 2029 H HA 0.286 4.842 4.556 -0.000 0.000 0.269 2029 H C 1.202 176.529 175.328 -0.003 0.000 0.980 2029 H CA 0.257 56.306 56.048 0.001 0.000 1.152 2029 H CB 0.357 30.116 29.762 -0.005 0.000 1.407 2029 H HN 0.537 nan 8.280 nan 0.000 0.564 2030 G N 0.011 108.867 108.800 0.094 0.000 2.557 2030 G HA2 0.132 4.092 3.960 -0.000 0.000 0.292 2030 G HA3 0.132 4.092 3.960 -0.000 0.000 0.292 2030 G C 0.109 175.031 174.900 0.036 0.000 1.237 2030 G CA -0.224 44.906 45.100 0.051 0.000 0.978 2030 G HN 0.394 nan 8.290 nan 0.000 0.498 2031 D N -2.032 118.384 120.400 0.027 0.000 2.424 2031 D HA 0.151 4.791 4.640 -0.000 0.000 0.220 2031 D C 0.649 176.961 176.300 0.020 0.000 1.150 2031 D CA -0.279 53.733 54.000 0.021 0.000 0.831 2031 D CB 0.328 41.138 40.800 0.017 0.000 0.981 2031 D HN 0.225 nan 8.370 nan 0.000 0.500 2032 R N 0.593 121.107 120.500 0.023 0.000 2.725 2032 R HA 0.475 4.815 4.340 -0.000 0.000 0.277 2032 R C -2.747 173.573 176.300 0.033 0.000 0.987 2032 R CA -1.952 54.161 56.100 0.023 0.000 0.901 2032 R CB 2.172 32.482 30.300 0.017 0.000 1.207 2032 R HN -0.045 nan 8.270 nan 0.000 0.463 2033 P HA 0.083 nan 4.420 nan 0.000 0.269 2033 P C -0.681 176.655 177.300 0.061 0.000 1.209 2033 P CA 0.336 63.471 63.100 0.059 0.000 0.776 2033 P CB 0.789 32.518 31.700 0.049 0.000 0.876 2034 I N 1.905 122.537 120.570 0.104 0.000 2.466 2034 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 2034 I C 0.099 176.326 176.117 0.184 0.000 1.026 2034 I CA -0.631 60.720 61.300 0.085 0.000 1.078 2034 I CB 2.289 40.294 38.000 0.008 0.000 1.249 2034 I HN 0.314 nan 8.210 nan 0.000 0.429 2035 Q N 5.454 125.320 119.800 0.111 0.000 2.337 2035 Q HA 0.624 4.964 4.340 -0.000 0.000 0.270 2035 Q C -1.906 174.148 176.000 0.090 0.000 1.043 2035 Q CA -0.644 55.239 55.803 0.132 0.000 0.794 2035 Q CB 2.563 31.345 28.738 0.073 0.000 1.281 2035 Q HN 0.500 nan 8.270 nan 0.000 0.446 2036 V N 2.966 122.976 119.914 0.159 0.000 2.417 2036 V HA 0.632 4.752 4.120 -0.000 0.000 0.291 2036 V C 0.568 176.761 176.094 0.164 0.000 1.024 2036 V CA -0.537 61.835 62.300 0.120 0.000 0.861 2036 V CB 1.477 33.422 31.823 0.204 0.000 0.985 2036 V HN 0.880 nan 8.190 nan 0.000 0.436 2037 G N 2.154 111.059 108.800 0.175 0.000 2.476 2037 G HA2 0.363 4.323 3.960 -0.000 0.000 0.269 2037 G HA3 0.363 4.323 3.960 -0.000 0.000 0.269 2037 G C 1.164 176.240 174.900 0.293 0.000 1.195 2037 G CA 0.324 45.560 45.100 0.226 0.000 0.843 2037 G HN 0.972 nan 8.290 nan 0.000 0.545 2038 S N 0.488 116.353 115.700 0.274 0.000 2.392 2038 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 2038 S C 1.545 176.290 174.600 0.241 0.000 1.041 2038 S CA 1.999 60.357 58.200 0.264 0.000 1.026 2038 S CB -0.365 63.027 63.200 0.320 0.000 0.845 2038 S HN 0.655 nan 8.310 nan 0.000 0.465 2039 H N -1.175 118.069 119.070 0.290 0.000 2.594 2039 H HA 0.406 4.962 4.556 -0.000 0.000 0.279 2039 H C -0.245 175.394 175.328 0.519 0.000 1.042 2039 H CA -0.798 55.478 56.048 0.379 0.000 1.177 2039 H CB -0.242 29.719 29.762 0.332 0.000 1.524 2039 H HN 0.540 nan 8.280 nan 0.000 0.537 2040 Y N 1.699 122.264 120.300 0.441 0.000 2.497 2040 Y HA -0.047 4.503 4.550 -0.000 0.000 0.334 2040 Y C 0.850 176.879 175.900 0.216 0.000 1.199 2040 Y CA -0.038 58.333 58.100 0.452 0.000 1.425 2040 Y CB 0.254 38.908 38.460 0.323 0.000 1.291 2040 Y HN 0.295 nan 8.280 nan 0.000 0.562 2041 H N 7.602 126.176 119.070 -0.827 0.000 3.362 2041 H HA -0.086 4.470 4.556 -0.000 0.000 0.248 2041 H C 0.691 175.881 175.328 -0.231 0.000 1.276 2041 H CA -0.012 55.592 56.048 -0.740 0.000 1.520 2041 H CB -0.099 28.747 29.762 -1.527 0.000 1.624 2041 H HN 0.965 nan 8.280 nan 0.000 0.502 2042 F N 4.062 123.893 119.950 -0.198 0.000 2.147 2042 F HA -0.318 4.209 4.527 -0.000 0.000 0.301 2042 F C 2.356 178.112 175.800 -0.073 0.000 1.084 2042 F CA 1.766 59.711 58.000 -0.091 0.000 1.268 2042 F CB -0.131 38.789 39.000 -0.134 0.000 1.009 2042 F HN 0.687 nan 8.300 nan 0.000 0.486 2043 A N -0.870 121.785 122.820 -0.275 0.000 2.178 2043 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 2043 A C 1.665 179.126 177.584 -0.205 0.000 1.157 2043 A CA 1.562 53.499 52.037 -0.168 0.000 0.689 2043 A CB -0.593 18.235 19.000 -0.287 0.000 0.787 2043 A HN 0.567 nan 8.150 nan 0.000 0.465 2044 E N 0.009 120.039 120.200 -0.283 0.000 2.558 2044 E HA 0.184 4.534 4.350 -0.000 0.000 0.205 2044 E C 0.281 177.011 176.600 0.218 0.000 1.006 2044 E CA -0.178 56.215 56.400 -0.011 0.000 0.961 2044 E CB 0.489 30.217 29.700 0.045 0.000 1.044 2044 E HN 0.551 nan 8.360 nan 0.000 0.465 2045 V N -0.615 119.353 119.914 0.090 0.000 3.566 2045 V HA 0.053 4.173 4.120 -0.000 0.000 0.301 2045 V C 0.753 176.796 176.094 -0.085 0.000 1.105 2045 V CA -1.020 61.211 62.300 -0.115 0.000 1.142 2045 V CB 0.471 31.964 31.823 -0.551 0.000 1.107 2045 V HN 0.136 nan 8.190 nan 0.000 0.481 2046 N N 2.182 120.795 118.700 -0.146 0.000 2.223 2046 N HA -0.019 4.721 4.740 -0.000 0.000 0.271 2046 N C -1.591 173.875 175.510 -0.073 0.000 1.315 2046 N CA -0.419 52.577 53.050 -0.090 0.000 0.835 2046 N CB 0.899 39.316 38.487 -0.117 0.000 1.066 2046 N HN 0.535 nan 8.380 nan 0.000 0.486 2047 P HA -0.125 nan 4.420 nan 0.000 0.220 2047 P C 0.644 177.903 177.300 -0.070 0.000 1.144 2047 P CA 1.296 64.358 63.100 -0.063 0.000 0.800 2047 P CB 0.128 31.799 31.700 -0.049 0.000 0.772 2048 A N -1.118 121.671 122.820 -0.052 0.000 2.066 2048 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 2048 A C 1.086 178.659 177.584 -0.018 0.000 1.157 2048 A CA 0.551 52.570 52.037 -0.029 0.000 0.670 2048 A CB -1.006 17.990 19.000 -0.007 0.000 0.804 2048 A HN 0.137 nan 8.150 nan 0.000 0.453 2049 L N 0.767 121.960 121.223 -0.050 0.000 2.361 2049 L HA 0.205 4.545 4.340 -0.000 0.000 0.278 2049 L C -0.203 176.730 176.870 0.105 0.000 1.113 2049 L CA -0.282 54.545 54.840 -0.020 0.000 0.849 2049 L CB 0.701 42.657 42.059 -0.172 0.000 1.155 2049 L HN 0.046 nan 8.230 nan 0.000 0.452 2050 K N 4.796 125.278 120.400 0.137 0.000 2.240 2050 K HA 0.657 4.977 4.320 -0.000 0.000 0.271 2050 K C -0.780 175.967 176.600 0.245 0.000 1.018 2050 K CA -0.099 56.206 56.287 0.029 0.000 0.874 2050 K CB 0.823 33.179 32.500 -0.240 0.000 1.098 2050 K HN 0.373 nan 8.250 nan 0.000 0.458 2051 F N -1.188 118.744 119.950 -0.030 0.000 2.978 2051 F HA 0.322 4.849 4.527 -0.000 0.000 0.324 2051 F C -1.152 174.643 175.800 -0.008 0.000 1.157 2051 F CA -1.458 56.548 58.000 0.009 0.000 0.879 2051 F CB 0.762 39.803 39.000 0.068 0.000 1.364 2051 F HN 0.208 nan 8.300 nan 0.000 0.465 2052 D N 1.421 121.875 120.400 0.090 0.000 2.374 2052 D HA 0.250 4.890 4.640 -0.000 0.000 0.240 2052 D C 0.906 177.173 176.300 -0.055 0.000 1.229 2052 D CA -0.077 53.896 54.000 -0.045 0.000 0.895 2052 D CB 0.767 41.590 40.800 0.037 0.000 1.046 2052 D HN 0.520 nan 8.370 nan 0.000 0.498 2053 R N 2.585 122.868 120.500 -0.360 0.000 2.115 2053 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 2053 R C 1.739 178.019 176.300 -0.032 0.000 1.111 2053 R CA 0.567 56.490 56.100 -0.295 0.000 0.976 2053 R CB -0.094 29.965 30.300 -0.402 0.000 0.870 2053 R HN 0.631 nan 8.270 nan 0.000 0.445 2054 Q N 0.858 120.633 119.800 -0.041 0.000 2.119 2054 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 2054 Q C 2.103 178.137 176.000 0.057 0.000 0.972 2054 Q CA 1.652 57.461 55.803 0.010 0.000 0.847 2054 Q CB 0.123 28.858 28.738 -0.006 0.000 0.903 2054 Q HN 0.366 nan 8.270 nan 0.000 0.433 2055 Q N -0.552 119.279 119.800 0.051 0.000 2.167 2055 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 2055 Q C 1.500 177.516 176.000 0.027 0.000 0.970 2055 Q CA 1.420 57.241 55.803 0.031 0.000 0.855 2055 Q CB -0.115 28.622 28.738 -0.001 0.000 0.911 2055 Q HN 0.321 nan 8.270 nan 0.000 0.438 2056 A N 0.312 123.211 122.820 0.132 0.000 2.208 2056 A HA 0.452 4.772 4.320 -0.000 0.000 0.209 2056 A C 0.984 178.763 177.584 0.325 0.000 1.161 2056 A CA 0.364 52.509 52.037 0.181 0.000 0.782 2056 A CB -0.461 18.795 19.000 0.426 0.000 0.816 2056 A HN 0.490 nan 8.150 nan 0.000 0.477 2057 A N -0.420 122.567 122.820 0.280 0.000 2.566 2057 A HA 0.414 4.734 4.320 -0.000 0.000 0.245 2057 A C 1.642 179.446 177.584 0.367 0.000 1.056 2057 A CA 0.696 52.916 52.037 0.306 0.000 0.757 2057 A CB -0.848 18.274 19.000 0.203 0.000 0.979 2057 A HN 1.970 nan 8.150 nan 0.000 0.508 2058 G N 1.013 110.078 108.800 0.441 0.000 2.162 2058 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 2058 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 2058 G C -0.059 174.672 174.900 -0.280 0.000 0.976 2058 G CA 0.812 45.977 45.100 0.109 0.000 0.655 2058 G HN 0.832 nan 8.290 nan 0.000 0.533 2059 Y N 0.467 120.664 120.300 -0.172 0.000 2.457 2059 Y HA 0.734 5.284 4.550 -0.000 0.000 0.333 2059 Y C 0.955 176.504 175.900 -0.585 0.000 1.119 2059 Y CA -0.574 57.303 58.100 -0.370 0.000 1.143 2059 Y CB 1.276 39.627 38.460 -0.182 0.000 1.230 2059 Y HN 0.446 nan 8.280 nan 0.000 0.469 2060 R N 1.081 121.334 120.500 -0.412 0.000 2.930 2060 R HA 0.695 5.035 4.340 -0.000 0.000 0.257 2060 R C -1.681 174.531 176.300 -0.145 0.000 1.107 2060 R CA -1.058 54.867 56.100 -0.293 0.000 0.999 2060 R CB 0.954 31.015 30.300 -0.400 0.000 1.209 2060 R HN 0.596 nan 8.270 nan 0.000 0.486 2061 L N 1.672 122.850 121.223 -0.076 0.000 2.455 2061 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 2061 L C 0.285 177.094 176.870 -0.101 0.000 1.174 2061 L CA -0.240 54.528 54.840 -0.120 0.000 0.869 2061 L CB 0.329 42.375 42.059 -0.021 0.000 1.130 2061 L HN 0.625 nan 8.230 nan 0.000 0.474 2062 N N 5.756 124.395 118.700 -0.102 0.000 2.968 2062 N HA 0.300 5.040 4.740 -0.000 0.000 0.271 2062 N C -0.841 174.644 175.510 -0.042 0.000 1.174 2062 N CA -0.131 52.880 53.050 -0.065 0.000 1.096 2062 N CB -0.256 38.196 38.487 -0.059 0.000 1.403 2062 N HN 0.484 nan 8.380 nan 0.000 0.522 2063 I N -2.259 118.302 120.570 -0.017 0.000 3.191 2063 I HA 0.690 4.860 4.170 -0.000 0.000 0.313 2063 I C -2.608 173.537 176.117 0.047 0.000 1.193 2063 I CA -2.792 58.513 61.300 0.008 0.000 0.968 2063 I CB 1.695 39.700 38.000 0.010 0.000 1.262 2063 I HN -0.089 nan 8.210 nan 0.000 0.456 2064 P HA 0.110 nan 4.420 nan 0.000 0.264 2064 P C -0.355 177.016 177.300 0.118 0.000 1.193 2064 P CA 0.079 63.222 63.100 0.072 0.000 0.763 2064 P CB 0.496 32.226 31.700 0.050 0.000 0.810 2065 A N 3.732 126.647 122.820 0.158 0.000 2.573 2065 A HA 0.342 4.662 4.320 -0.000 0.000 0.250 2065 A C 1.644 179.306 177.584 0.129 0.000 1.049 2065 A CA 1.027 53.193 52.037 0.215 0.000 0.767 2065 A CB -1.336 17.758 19.000 0.158 0.000 0.965 2065 A HN 0.892 nan 8.150 nan 0.000 0.514 2066 G N 1.681 110.572 108.800 0.152 0.000 2.279 2066 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.223 2066 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.223 2066 G C 0.756 175.717 174.900 0.102 0.000 1.015 2066 G CA 0.783 45.944 45.100 0.101 0.000 0.621 2066 G HN 2.121 nan 8.290 nan 0.000 0.506 2067 T N -0.859 113.757 114.554 0.103 0.000 2.816 2067 T HA 0.858 5.208 4.350 -0.000 0.000 0.282 2067 T C 0.271 175.025 174.700 0.091 0.000 0.993 2067 T CA 0.872 63.019 62.100 0.079 0.000 0.994 2067 T CB 2.013 70.915 68.868 0.056 0.000 1.025 2067 T HN 1.975 nan 8.240 nan 0.000 0.529 2068 A N 0.303 123.162 122.820 0.065 0.000 2.569 2068 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 2068 A C -1.053 176.551 177.584 0.034 0.000 1.136 2068 A CA -0.894 51.190 52.037 0.078 0.000 0.710 2068 A CB 1.592 20.641 19.000 0.081 0.000 1.303 2068 A HN 0.877 nan 8.150 nan 0.000 0.413 2069 V N 0.976 120.913 119.914 0.039 0.000 2.495 2069 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 2069 V C 0.221 176.240 176.094 -0.125 0.000 1.031 2069 V CA -0.576 61.673 62.300 -0.083 0.000 0.871 2069 V CB 1.506 33.258 31.823 -0.118 0.000 0.988 2069 V HN 0.924 nan 8.190 nan 0.000 0.432 2070 R N 3.376 123.743 120.500 -0.222 0.000 2.540 2070 R HA 0.654 4.994 4.340 -0.000 0.000 0.287 2070 R C -1.743 174.373 176.300 -0.306 0.000 0.980 2070 R CA -0.451 55.576 56.100 -0.123 0.000 0.966 2070 R CB 1.140 31.409 30.300 -0.052 0.000 1.106 2070 R HN 0.563 nan 8.270 nan 0.000 0.480 2071 F N 2.558 122.512 119.950 0.007 0.000 2.500 2071 F HA 0.296 4.823 4.527 -0.000 0.000 0.349 2071 F C 0.229 176.031 175.800 0.003 0.000 1.127 2071 F CA -0.945 57.060 58.000 0.008 0.000 0.998 2071 F CB 1.601 40.612 39.000 0.019 0.000 1.237 2071 F HN 0.328 nan 8.300 nan 0.000 0.439 2072 E N 3.094 123.374 120.200 0.134 0.000 2.391 2072 E HA 0.205 4.554 4.350 -0.000 0.000 0.255 2072 E C -2.376 174.281 176.600 0.096 0.000 1.187 2072 E CA -1.915 54.537 56.400 0.087 0.000 0.941 2072 E CB 0.337 30.061 29.700 0.040 0.000 1.010 2072 E HN 0.185 nan 8.360 nan 0.000 0.458 2073 P HA -0.007 nan 4.420 nan 0.000 0.261 2073 P C 0.542 177.857 177.300 0.025 0.000 1.183 2073 P CA 1.248 64.373 63.100 0.042 0.000 0.761 2073 P CB 0.247 31.962 31.700 0.025 0.000 0.785 2074 G N 1.865 110.669 108.800 0.006 0.000 2.179 2074 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 2074 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 2074 G C 0.252 175.147 174.900 -0.007 0.000 0.977 2074 G CA 0.147 45.223 45.100 -0.040 0.000 0.641 2074 G HN 0.686 nan 8.290 nan 0.000 0.533 2075 Q N 0.860 120.697 119.800 0.062 0.000 2.327 2075 Q HA 0.480 4.820 4.340 -0.000 0.000 0.254 2075 Q C 0.257 176.348 176.000 0.151 0.000 0.952 2075 Q CA -0.354 55.502 55.803 0.089 0.000 0.884 2075 Q CB 0.470 29.262 28.738 0.091 0.000 1.224 2075 Q HN 0.420 nan 8.270 nan 0.000 0.422 2076 K N 4.655 125.116 120.400 0.102 0.000 2.425 2076 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 2076 K C -1.284 175.375 176.600 0.099 0.000 0.978 2076 K CA -0.659 55.698 56.287 0.118 0.000 0.883 2076 K CB 1.308 33.847 32.500 0.064 0.000 1.110 2076 K HN 0.757 nan 8.250 nan 0.000 0.436 2077 R N 1.743 122.334 120.500 0.152 0.000 2.837 2077 R HA 0.382 4.722 4.340 -0.000 0.000 0.271 2077 R C -1.057 175.281 176.300 0.063 0.000 0.993 2077 R CA -0.960 55.178 56.100 0.064 0.000 0.931 2077 R CB 1.633 31.913 30.300 -0.032 0.000 1.206 2077 R HN 0.685 nan 8.270 nan 0.000 0.474 2078 E N 1.936 122.136 120.200 0.000 0.000 2.174 2078 E HA 0.317 4.667 4.350 -0.000 0.000 0.282 2078 E C -0.605 175.952 176.600 -0.070 0.000 0.992 2078 E CA -0.832 55.554 56.400 -0.025 0.000 0.803 2078 E CB 1.559 31.239 29.700 -0.034 0.000 1.090 2078 E HN 0.476 nan 8.360 nan 0.000 0.396 2079 V N 1.103 120.945 119.914 -0.120 0.000 2.919 2079 V HA 0.555 4.675 4.120 -0.000 0.000 0.316 2079 V C -0.349 175.612 176.094 -0.223 0.000 1.077 2079 V CA -0.996 61.194 62.300 -0.185 0.000 0.977 2079 V CB 1.686 33.346 31.823 -0.272 0.000 1.039 2079 V HN 0.787 nan 8.190 nan 0.000 0.441 2080 E N 2.078 122.158 120.200 -0.200 0.000 2.175 2080 E HA 0.676 5.026 4.350 -0.000 0.000 0.278 2080 E C -1.346 175.118 176.600 -0.227 0.000 0.969 2080 E CA -0.697 55.589 56.400 -0.190 0.000 0.796 2080 E CB 1.545 31.172 29.700 -0.123 0.000 1.104 2080 E HN 0.767 nan 8.360 nan 0.000 0.395 2081 L N 3.572 124.647 121.223 -0.247 0.000 2.333 2081 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 2081 L C -0.718 176.167 176.870 0.024 0.000 1.010 2081 L CA -1.273 53.451 54.840 -0.193 0.000 0.818 2081 L CB 1.859 43.728 42.059 -0.316 0.000 1.306 2081 L HN 0.365 nan 8.230 nan 0.000 0.430 2082 V N 1.062 121.056 119.914 0.132 0.000 2.789 2082 V HA 0.778 4.898 4.120 -0.000 0.000 0.311 2082 V C -0.095 176.015 176.094 0.028 0.000 1.073 2082 V CA -0.515 61.867 62.300 0.137 0.000 0.921 2082 V CB 1.951 33.775 31.823 0.002 0.000 1.009 2082 V HN 0.894 nan 8.190 nan 0.000 0.426 2083 A N 5.567 128.256 122.820 -0.218 0.000 2.498 2083 A HA 0.525 4.845 4.320 -0.000 0.000 0.239 2083 A C -0.203 177.239 177.584 -0.238 0.000 1.068 2083 A CA 0.008 51.657 52.037 -0.646 0.000 0.766 2083 A CB -0.194 18.495 19.000 -0.519 0.000 1.003 2083 A HN 0.715 nan 8.150 nan 0.000 0.497 2084 F N 0.581 120.382 119.950 -0.249 0.000 2.539 2084 F HA 0.358 4.885 4.527 -0.000 0.000 0.340 2084 F C 1.049 176.785 175.800 -0.106 0.000 1.185 2084 F CA 0.978 58.901 58.000 -0.128 0.000 1.333 2084 F CB 0.489 39.420 39.000 -0.115 0.000 1.152 2084 F HN 0.792 nan 8.300 nan 0.000 0.602 2085 A N 0.959 123.865 122.820 0.145 0.000 3.837 2085 A HA 0.850 5.170 4.320 -0.000 0.000 0.167 2085 A C 0.749 178.326 177.584 -0.012 0.000 0.997 2085 A CA -0.145 51.917 52.037 0.042 0.000 0.865 2085 A CB -0.141 18.880 19.000 0.034 0.000 1.484 2085 A HN 1.482 nan 8.150 nan 0.000 0.688 2086 G N -0.811 107.956 108.800 -0.055 0.000 2.574 2086 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.286 2086 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.286 2086 G C 0.457 175.261 174.900 -0.160 0.000 1.212 2086 G CA 1.134 46.134 45.100 -0.166 0.000 0.979 2086 G HN 1.178 nan 8.290 nan 0.000 0.557 2087 H N 1.304 120.369 119.070 -0.008 0.000 2.555 2087 H HA 0.245 4.801 4.556 -0.000 0.000 0.269 2087 H C 1.469 176.788 175.328 -0.015 0.000 0.988 2087 H CA 0.510 56.556 56.048 -0.003 0.000 1.178 2087 H CB 0.022 29.791 29.762 0.011 0.000 1.373 2087 H HN 0.547 nan 8.280 nan 0.000 0.588 2088 R N -0.185 120.349 120.500 0.056 0.000 3.333 2088 R HA -0.160 4.180 4.340 -0.000 0.000 0.256 2088 R C -0.878 175.413 176.300 -0.015 0.000 1.010 2088 R CA 0.203 56.308 56.100 0.007 0.000 0.680 2088 R CB -1.608 28.705 30.300 0.021 0.000 1.102 2088 R HN 0.334 nan 8.270 nan 0.000 0.440 2089 A N 0.307 123.120 122.820 -0.012 0.000 2.318 2089 A HA 0.634 4.954 4.320 -0.000 0.000 0.317 2089 A C -0.065 177.424 177.584 -0.158 0.000 1.159 2089 A CA -0.519 51.491 52.037 -0.044 0.000 0.799 2089 A CB 1.550 20.659 19.000 0.180 0.000 1.194 2089 A HN 0.063 nan 8.150 nan 0.000 0.479 2090 V N 3.231 122.921 119.914 -0.375 0.000 2.357 2090 V HA 0.530 4.650 4.120 -0.000 0.000 0.284 2090 V C -1.073 174.725 176.094 -0.493 0.000 1.018 2090 V CA -0.078 62.028 62.300 -0.322 0.000 0.841 2090 V CB 0.456 32.041 31.823 -0.397 0.000 0.991 2090 V HN 0.724 nan 8.190 nan 0.000 0.437 2091 F N 2.777 122.763 119.950 0.061 0.000 2.551 2091 F HA 0.893 5.420 4.527 -0.000 0.000 0.316 2091 F C 0.783 176.560 175.800 -0.037 0.000 1.089 2091 F CA 0.496 58.510 58.000 0.023 0.000 0.915 2091 F CB 2.233 41.212 39.000 -0.035 0.000 1.186 2091 F HN 0.817 nan 8.300 nan 0.000 0.456 2092 G N 1.698 110.578 108.800 0.133 0.000 2.418 2092 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.206 2092 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.206 2092 G C -0.099 174.830 174.900 0.048 0.000 1.202 2092 G CA -0.223 44.819 45.100 -0.096 0.000 1.061 2092 G HN 0.867 nan 8.290 nan 0.000 0.563 2093 F N -1.325 118.646 119.950 0.037 0.000 2.208 2093 F HA -0.288 4.239 4.527 -0.000 0.000 0.342 2093 F C 2.232 178.097 175.800 0.110 0.000 1.315 2093 F CA 2.124 60.146 58.000 0.036 0.000 1.018 2093 F CB -0.929 38.032 39.000 -0.064 0.000 3.928 2093 F HN 0.544 nan 8.300 nan 0.000 0.148 2094 R N 1.420 122.129 120.500 0.348 0.000 2.359 2094 R HA 0.372 4.712 4.340 -0.000 0.000 0.231 2094 R C 1.036 177.428 176.300 0.153 0.000 0.913 2094 R CA 0.634 56.860 56.100 0.211 0.000 1.075 2094 R CB 0.303 30.710 30.300 0.178 0.000 1.087 2094 R HN 0.896 nan 8.270 nan 0.000 0.515 2095 G N 1.508 110.412 108.800 0.173 0.000 2.160 2095 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 2095 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 2095 G C 0.404 175.363 174.900 0.099 0.000 1.022 2095 G CA 0.278 45.451 45.100 0.123 0.000 0.741 2095 G HN 0.452 nan 8.290 nan 0.000 0.508 2096 E N -1.186 119.088 120.200 0.123 0.000 2.442 2096 E HA 0.244 4.594 4.350 -0.000 0.000 0.195 2096 E C 2.075 178.709 176.600 0.057 0.000 1.030 2096 E CA 0.926 57.378 56.400 0.086 0.000 0.869 2096 E CB 0.353 30.108 29.700 0.092 0.000 0.857 2096 E HN 0.501 nan 8.360 nan 0.000 0.505 2097 V N -0.543 119.389 119.914 0.030 0.000 3.134 2097 V HA -0.015 4.105 4.120 -0.000 0.000 0.222 2097 V C 0.453 176.457 176.094 -0.149 0.000 1.247 2097 V CA -0.067 62.201 62.300 -0.052 0.000 1.281 2097 V CB 0.291 32.053 31.823 -0.102 0.000 1.169 2097 V HN 0.211 nan 8.190 nan 0.000 0.512 2098 M N 0.426 119.870 119.600 -0.259 0.000 2.297 2098 M HA -0.139 4.341 4.480 -0.000 0.000 0.200 2098 M C 0.250 176.134 176.300 -0.692 0.000 0.414 2098 M CA 1.247 56.284 55.300 -0.439 0.000 0.449 2098 M CB -2.551 30.024 32.600 -0.042 0.000 1.436 2098 M HN 0.826 nan 8.290 nan 0.000 0.912 2099 G N -1.214 106.995 108.800 -0.984 0.000 2.336 2099 G HA2 0.493 4.453 3.960 -0.000 0.000 0.286 2099 G HA3 0.493 4.453 3.960 -0.000 0.000 0.286 2099 G C -3.436 171.229 174.900 -0.392 0.000 1.269 2099 G CA -0.882 43.873 45.100 -0.575 0.000 0.873 2099 G HN 0.064 nan 8.290 nan 0.000 0.494 2100 P HA 0.631 nan 4.420 nan 0.000 0.268 2100 P C -0.317 176.934 177.300 -0.081 0.000 1.204 2100 P CA 0.438 63.489 63.100 -0.082 0.000 0.768 2100 P CB 0.873 32.556 31.700 -0.027 0.000 0.842 2101 L N 0.000 121.185 121.223 -0.064 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 2101 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502