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 2bt4_1_K DATA FIRST_RESID 2002 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2002 R HA 0.000 nan 4.340 nan 0.000 0.208 2002 R C 0.000 176.310 176.300 0.017 0.000 0.893 2002 R CA 0.000 56.110 56.100 0.016 0.000 0.921 2002 R CB 0.000 30.310 30.300 0.017 0.000 0.687 2003 S N 1.160 116.867 115.700 0.013 0.000 2.687 2003 S HA 0.348 4.818 4.470 -0.000 0.000 0.283 2003 S C 0.935 175.545 174.600 0.016 0.000 1.170 2003 S CA -0.767 57.443 58.200 0.016 0.000 1.008 2003 S CB 1.204 64.413 63.200 0.015 0.000 1.026 2003 S HN 0.486 nan 8.310 nan 0.000 0.541 2004 L N 1.327 122.564 121.223 0.023 0.000 2.191 2004 L HA 0.035 4.375 4.340 -0.000 0.000 0.212 2004 L C 2.816 179.699 176.870 0.021 0.000 1.103 2004 L CA 2.056 56.912 54.840 0.028 0.000 0.769 2004 L CB -1.256 40.829 42.059 0.044 0.000 0.908 2004 L HN 0.976 nan 8.230 nan 0.000 0.438 2005 A N -0.771 122.060 122.820 0.018 0.000 1.969 2005 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 2005 A C 1.982 179.567 177.584 0.000 0.000 1.169 2005 A CA 1.726 53.770 52.037 0.012 0.000 0.635 2005 A CB -0.349 18.658 19.000 0.012 0.000 0.810 2005 A HN 0.470 nan 8.150 nan 0.000 0.445 2006 N N -1.000 117.697 118.700 -0.004 0.000 2.282 2006 N HA 0.387 5.127 4.740 -0.000 0.000 0.185 2006 N C -0.032 175.458 175.510 -0.034 0.000 1.099 2006 N CA 0.972 54.013 53.050 -0.015 0.000 0.878 2006 N CB 0.659 39.140 38.487 -0.010 0.000 0.993 2006 N HN 0.481 nan 8.380 nan 0.000 0.481 2007 A N 0.382 123.180 122.820 -0.038 0.000 2.604 2007 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 2007 A C -2.863 174.678 177.584 -0.071 0.000 1.067 2007 A CA -1.069 50.918 52.037 -0.084 0.000 0.683 2007 A CB 1.405 20.352 19.000 -0.089 0.000 1.281 2007 A HN -0.187 nan 8.150 nan 0.000 0.407 2008 P HA 0.410 nan 4.420 nan 0.000 0.274 2008 P C -0.591 176.752 177.300 0.072 0.000 1.237 2008 P CA -0.007 63.071 63.100 -0.038 0.000 0.793 2008 P CB 0.487 32.144 31.700 -0.072 0.000 0.977 2009 I N 1.820 122.456 120.570 0.110 0.000 2.416 2009 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 2009 I C 1.005 177.227 176.117 0.176 0.000 1.051 2009 I CA -0.546 60.836 61.300 0.136 0.000 1.375 2009 I CB 0.530 38.584 38.000 0.091 0.000 1.407 2009 I HN 0.262 nan 8.210 nan 0.000 0.516 2010 M N 8.400 128.086 119.600 0.143 0.000 2.162 2010 M HA 0.381 4.861 4.480 -0.000 0.000 0.356 2010 M C -0.842 175.442 176.300 -0.027 0.000 1.303 2010 M CA 0.290 55.584 55.300 -0.010 0.000 1.116 2010 M CB 0.300 32.741 32.600 -0.264 0.000 1.632 2010 M HN 0.302 nan 8.290 nan 0.000 0.469 2011 I N 7.769 128.304 120.570 -0.059 0.000 2.382 2011 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 2011 I C -1.108 174.840 176.117 -0.283 0.000 1.007 2011 I CA -0.409 60.831 61.300 -0.099 0.000 1.142 2011 I CB 0.537 38.540 38.000 0.005 0.000 1.289 2011 I HN 0.689 nan 8.210 nan 0.000 0.453 2012 L N 6.694 127.820 121.223 -0.163 0.000 2.317 2012 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 2012 L C -0.052 176.771 176.870 -0.078 0.000 1.024 2012 L CA -0.521 54.252 54.840 -0.113 0.000 0.810 2012 L CB 1.545 43.620 42.059 0.026 0.000 1.240 2012 L HN 0.509 nan 8.230 nan 0.000 0.427 2013 N N 1.579 120.241 118.700 -0.063 0.000 2.314 2013 N HA 0.432 5.172 4.740 -0.000 0.000 0.294 2013 N C -0.194 175.354 175.510 0.064 0.000 1.029 2013 N CA -0.315 52.731 53.050 -0.005 0.000 0.845 2013 N CB 2.777 41.227 38.487 -0.062 0.000 1.321 2013 N HN 0.775 nan 8.380 nan 0.000 0.481 2014 G N 1.310 110.142 108.800 0.054 0.000 2.509 2014 G HA2 0.387 4.346 3.960 -0.000 0.000 0.269 2014 G HA3 0.387 4.346 3.960 -0.000 0.000 0.269 2014 G C -2.544 172.347 174.900 -0.016 0.000 1.416 2014 G CA -0.920 44.212 45.100 0.053 0.000 1.052 2014 G HN 0.274 nan 8.290 nan 0.000 0.542 2015 P HA 0.056 nan 4.420 nan 0.000 0.268 2015 P C -0.150 177.080 177.300 -0.116 0.000 1.205 2015 P CA 0.198 63.202 63.100 -0.160 0.000 0.771 2015 P CB 0.851 32.326 31.700 -0.374 0.000 0.858 2016 N N 0.109 118.764 118.700 -0.075 0.000 2.951 2016 N HA -0.168 4.572 4.740 -0.000 0.000 0.213 2016 N C 1.098 176.571 175.510 -0.061 0.000 0.877 2016 N CA 1.050 54.060 53.050 -0.067 0.000 1.042 2016 N CB -1.724 36.710 38.487 -0.088 0.000 1.005 2016 N HN 0.397 nan 8.380 nan 0.000 0.604 2017 L N 2.129 123.327 121.223 -0.042 0.000 2.456 2017 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 2017 L C 2.136 179.010 176.870 0.007 0.000 1.148 2017 L CA 1.212 56.038 54.840 -0.023 0.000 0.825 2017 L CB -0.492 41.580 42.059 0.022 0.000 0.937 2017 L HN 0.354 nan 8.230 nan 0.000 0.450 2018 N N 1.235 119.947 118.700 0.020 0.000 2.258 2018 N HA -0.232 4.508 4.740 -0.000 0.000 0.187 2018 N C 1.438 176.954 175.510 0.009 0.000 1.012 2018 N CA 1.502 54.572 53.050 0.032 0.000 0.870 2018 N CB -0.443 38.069 38.487 0.042 0.000 0.977 2018 N HN 0.435 nan 8.380 nan 0.000 0.434 2019 L N 0.152 121.365 121.223 -0.015 0.000 2.628 2019 L HA 0.266 4.606 4.340 -0.000 0.000 0.229 2019 L C 0.520 177.367 176.870 -0.038 0.000 1.137 2019 L CA -0.666 54.159 54.840 -0.024 0.000 0.909 2019 L CB -0.198 41.841 42.059 -0.032 0.000 1.137 2019 L HN 0.054 nan 8.230 nan 0.000 0.470 2020 L N 1.258 122.454 121.223 -0.045 0.000 2.559 2020 L HA 0.151 4.491 4.340 -0.000 0.000 0.282 2020 L C 1.227 178.089 176.870 -0.014 0.000 1.232 2020 L CA 1.659 56.469 54.840 -0.050 0.000 0.885 2020 L CB 0.424 42.468 42.059 -0.025 0.000 1.131 2020 L HN 0.349 nan 8.230 nan 0.000 0.498 2021 G N 2.448 111.251 108.800 0.005 0.000 2.234 2021 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.235 2021 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.235 2021 G C 0.814 175.726 174.900 0.021 0.000 0.997 2021 G CA 0.455 45.568 45.100 0.022 0.000 0.623 2021 G HN 0.642 nan 8.290 nan 0.000 0.514 2022 Q N -0.077 119.729 119.800 0.011 0.000 2.392 2022 Q HA 0.213 4.553 4.340 -0.000 0.000 0.203 2022 Q C 1.177 177.191 176.000 0.023 0.000 0.917 2022 Q CA 1.010 56.821 55.803 0.012 0.000 0.939 2022 Q CB 0.344 29.084 28.738 0.003 0.000 1.063 2022 Q HN 0.836 nan 8.270 nan 0.000 0.516 2023 R N -1.879 118.643 120.500 0.038 0.000 2.741 2023 R HA 0.189 4.529 4.340 -0.000 0.000 0.276 2023 R C -1.191 175.176 176.300 0.111 0.000 1.028 2023 R CA -0.815 55.320 56.100 0.058 0.000 0.865 2023 R CB 0.534 30.861 30.300 0.046 0.000 1.268 2023 R HN -0.115 nan 8.270 nan 0.000 0.475 2024 Q N -0.003 119.866 119.800 0.115 0.000 2.452 2024 Q HA -0.106 4.234 4.340 -0.000 0.000 0.318 2024 Q C -1.502 174.591 176.000 0.156 0.000 1.386 2024 Q CA 0.504 56.397 55.803 0.150 0.000 0.872 2024 Q CB -0.538 28.361 28.738 0.268 0.000 1.151 2024 Q HN 0.585 nan 8.270 nan 0.000 0.417 2025 P HA -0.162 nan 4.420 nan 0.000 0.223 2025 P C 0.398 177.727 177.300 0.048 0.000 1.151 2025 P CA 1.274 64.425 63.100 0.085 0.000 0.787 2025 P CB 0.244 31.978 31.700 0.056 0.000 0.788 2026 E N -0.170 120.043 120.200 0.021 0.000 2.204 2026 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 2026 E C 2.066 178.633 176.600 -0.054 0.000 0.989 2026 E CA 0.932 57.326 56.400 -0.011 0.000 0.824 2026 E CB -0.746 28.945 29.700 -0.015 0.000 0.756 2026 E HN 0.348 nan 8.360 nan 0.000 0.477 2027 I N -1.437 119.072 120.570 -0.103 0.000 2.810 2027 I HA -0.042 4.128 4.170 -0.000 0.000 0.262 2027 I C 1.051 176.969 176.117 -0.332 0.000 1.131 2027 I CA 0.626 61.748 61.300 -0.298 0.000 1.453 2027 I CB 0.250 37.934 38.000 -0.526 0.000 1.161 2027 I HN 0.047 nan 8.210 nan 0.000 0.444 2028 Y N 0.810 121.127 120.300 0.029 0.000 2.481 2028 Y HA 0.460 5.009 4.550 -0.001 0.000 0.247 2028 Y C 1.127 177.049 175.900 0.038 0.000 1.151 2028 Y CA 0.163 58.287 58.100 0.041 0.000 1.238 2028 Y CB 0.663 39.151 38.460 0.046 0.000 1.179 2028 Y HN 0.166 nan 8.280 nan 0.000 0.524 2029 G N 0.209 109.097 108.800 0.146 0.000 2.756 2029 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.678 2029 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.678 2029 G C 0.288 175.240 174.900 0.087 0.000 1.349 2029 G CA -0.156 45.001 45.100 0.096 0.000 0.847 2029 G HN 0.099 nan 8.290 nan 0.000 0.548 2030 S N 0.088 115.819 115.700 0.053 0.000 2.539 2030 S HA 0.244 4.714 4.470 -0.000 0.000 0.221 2030 S C 0.291 174.905 174.600 0.022 0.000 0.987 2030 S CA 0.110 58.332 58.200 0.037 0.000 0.929 2030 S CB 0.326 63.541 63.200 0.025 0.000 0.832 2030 S HN 0.644 nan 8.310 nan 0.000 0.492 2031 D N 3.728 124.140 120.400 0.021 0.000 2.382 2031 D HA 0.202 4.842 4.640 -0.000 0.000 0.245 2031 D C 0.790 177.088 176.300 -0.004 0.000 1.120 2031 D CA 0.467 54.467 54.000 -0.000 0.000 0.890 2031 D CB 1.105 41.901 40.800 -0.008 0.000 1.201 2031 D HN 0.315 nan 8.370 nan 0.000 0.433 2032 T N -0.990 113.549 114.554 -0.024 0.000 2.862 2032 T HA 0.163 4.513 4.350 -0.000 0.000 0.276 2032 T C 1.268 175.941 174.700 -0.044 0.000 0.974 2032 T CA -0.808 61.276 62.100 -0.026 0.000 0.966 2032 T CB 0.827 69.676 68.868 -0.031 0.000 1.072 2032 T HN 0.094 nan 8.240 nan 0.000 0.538 2033 L N 1.016 122.224 121.223 -0.025 0.000 2.131 2033 L HA 0.144 4.484 4.340 -0.000 0.000 0.210 2033 L C 2.755 179.555 176.870 -0.116 0.000 1.092 2033 L CA 2.050 56.881 54.840 -0.014 0.000 0.759 2033 L CB -1.478 40.629 42.059 0.080 0.000 0.903 2033 L HN 0.949 nan 8.230 nan 0.000 0.435 2034 A N -1.055 121.695 122.820 -0.117 0.000 1.930 2034 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 2034 A C 1.971 179.419 177.584 -0.228 0.000 1.175 2034 A CA 1.725 53.650 52.037 -0.188 0.000 0.627 2034 A CB -0.585 18.345 19.000 -0.115 0.000 0.815 2034 A HN 0.466 nan 8.150 nan 0.000 0.443 2035 D N -0.083 120.221 120.400 -0.160 0.000 2.144 2035 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 2035 D C 2.096 178.276 176.300 -0.201 0.000 0.984 2035 D CA 1.456 55.368 54.000 -0.146 0.000 0.834 2035 D CB -0.410 40.336 40.800 -0.091 0.000 0.955 2035 D HN 0.247 nan 8.370 nan 0.000 0.465 2036 V N 1.215 120.984 119.914 -0.241 0.000 2.295 2036 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 2036 V C 2.517 178.317 176.094 -0.489 0.000 1.049 2036 V CA 1.842 63.944 62.300 -0.329 0.000 1.024 2036 V CB -0.546 31.044 31.823 -0.389 0.000 0.648 2036 V HN 0.207 nan 8.190 nan 0.000 0.447 2037 E N 0.419 120.111 120.200 -0.847 0.000 2.097 2037 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 2037 E C 2.199 178.486 176.600 -0.522 0.000 1.000 2037 E CA 1.666 57.339 56.400 -1.213 0.000 0.804 2037 E CB -0.284 28.616 29.700 -1.334 0.000 0.740 2037 E HN 0.568 nan 8.360 nan 0.000 0.454 2038 A N 0.895 123.504 122.820 -0.351 0.000 1.902 2038 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 2038 A C 2.228 179.725 177.584 -0.144 0.000 1.181 2038 A CA 1.219 53.135 52.037 -0.200 0.000 0.623 2038 A CB -0.670 18.237 19.000 -0.154 0.000 0.818 2038 A HN 0.340 nan 8.150 nan 0.000 0.443 2039 L N -0.850 120.286 121.223 -0.146 0.000 2.042 2039 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 2039 L C 2.728 179.569 176.870 -0.050 0.000 1.076 2039 L CA 1.455 56.244 54.840 -0.085 0.000 0.749 2039 L CB -0.630 41.380 42.059 -0.082 0.000 0.893 2039 L HN 0.508 nan 8.230 nan 0.000 0.432 2040 C N -1.311 117.948 119.300 -0.068 0.000 2.446 2040 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 2040 C C 2.805 177.807 174.990 0.019 0.000 1.275 2040 C CA 0.260 59.289 59.018 0.019 0.000 1.727 2040 C CB -0.433 27.360 27.740 0.088 0.000 2.010 2040 C HN 0.339 nan 8.230 nan 0.000 0.486 2041 V N 1.215 121.108 119.914 -0.034 0.000 2.287 2041 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 2041 V C 2.526 178.622 176.094 0.003 0.000 1.053 2041 V CA 2.261 64.550 62.300 -0.019 0.000 1.027 2041 V CB -0.656 31.134 31.823 -0.055 0.000 0.646 2041 V HN 0.583 nan 8.190 nan 0.000 0.447 2042 K N 0.023 120.419 120.400 -0.007 0.000 2.026 2042 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 2042 K C 2.221 178.848 176.600 0.046 0.000 1.048 2042 K CA 1.542 57.834 56.287 0.009 0.000 0.929 2042 K CB -0.373 32.124 32.500 -0.005 0.000 0.713 2042 K HN 0.420 nan 8.250 nan 0.000 0.439 2043 A N 0.943 123.803 122.820 0.068 0.000 1.902 2043 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 2043 A C 2.309 180.015 177.584 0.204 0.000 1.181 2043 A CA 1.972 54.091 52.037 0.137 0.000 0.623 2043 A CB -0.831 18.242 19.000 0.121 0.000 0.818 2043 A HN 0.491 nan 8.150 nan 0.000 0.443 2044 A N -0.264 122.635 122.820 0.132 0.000 1.898 2044 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 2044 A C 2.496 180.157 177.584 0.128 0.000 1.181 2044 A CA 1.902 54.019 52.037 0.132 0.000 0.620 2044 A CB -0.988 18.064 19.000 0.086 0.000 0.819 2044 A HN 1.058 nan 8.150 nan 0.000 0.442 2045 A N 0.027 122.894 122.820 0.079 0.000 1.940 2045 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 2045 A C 2.455 180.059 177.584 0.033 0.000 1.176 2045 A CA 2.038 54.102 52.037 0.046 0.000 0.631 2045 A CB -0.983 18.029 19.000 0.020 0.000 0.814 2045 A HN 1.109 nan 8.150 nan 0.000 0.446 2046 A N -1.573 121.264 122.820 0.029 0.000 2.024 2046 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 2046 A C 1.770 179.223 177.584 -0.217 0.000 1.164 2046 A CA 1.480 53.468 52.037 -0.082 0.000 0.643 2046 A CB -0.690 18.257 19.000 -0.087 0.000 0.806 2046 A HN 0.705 nan 8.150 nan 0.000 0.451 2047 H N -1.884 117.200 119.070 0.024 0.000 2.542 2047 H HA 0.293 4.849 4.556 0.000 0.000 0.283 2047 H C 1.385 176.725 175.328 0.020 0.000 1.059 2047 H CA 0.455 56.518 56.048 0.025 0.000 1.162 2047 H CB 0.277 30.058 29.762 0.033 0.000 1.539 2047 H HN 0.622 nan 8.280 nan 0.000 0.543 2048 G N 1.017 109.870 108.800 0.087 0.000 2.137 2048 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.237 2048 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.237 2048 G C 0.541 175.477 174.900 0.059 0.000 1.002 2048 G CA 0.220 45.354 45.100 0.056 0.000 0.702 2048 G HN 0.708 nan 8.290 nan 0.000 0.515 2049 G N -1.496 107.349 108.800 0.076 0.000 3.013 2049 G HA2 1.014 4.974 3.960 -0.000 0.000 0.278 2049 G HA3 1.014 4.974 3.960 -0.000 0.000 0.278 2049 G C -0.161 174.767 174.900 0.046 0.000 1.353 2049 G CA 0.576 45.710 45.100 0.057 0.000 1.043 2049 G HN 1.397 nan 8.290 nan 0.000 0.523 2050 T N -3.035 111.541 114.554 0.037 0.000 2.883 2050 T HA 0.732 5.082 4.350 -0.000 0.000 0.296 2050 T C -0.495 174.234 174.700 0.048 0.000 1.117 2050 T CA -0.332 61.787 62.100 0.031 0.000 1.006 2050 T CB 1.328 70.202 68.868 0.010 0.000 1.191 2050 T HN 1.602 nan 8.240 nan 0.000 0.508 2051 V N -1.586 118.362 119.914 0.056 0.000 3.001 2051 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 2051 V C -1.614 174.537 176.094 0.095 0.000 1.099 2051 V CA -0.847 61.509 62.300 0.093 0.000 0.989 2051 V CB 2.021 33.922 31.823 0.129 0.000 1.040 2051 V HN 1.042 nan 8.190 nan 0.000 0.434 2052 D N 2.048 122.523 120.400 0.125 0.000 2.440 2052 D HA 0.364 5.004 4.640 -0.000 0.000 0.252 2052 D C -1.548 174.791 176.300 0.064 0.000 1.180 2052 D CA -0.222 53.835 54.000 0.096 0.000 0.894 2052 D CB 1.187 42.092 40.800 0.176 0.000 1.111 2052 D HN 0.593 nan 8.370 nan 0.000 0.544 2053 F N 3.875 123.777 119.950 -0.081 0.000 2.415 2053 F HA 0.539 5.067 4.527 0.000 0.000 0.348 2053 F C -0.133 175.579 175.800 -0.146 0.000 1.119 2053 F CA -0.414 57.533 58.000 -0.089 0.000 1.069 2053 F CB 0.658 39.617 39.000 -0.070 0.000 1.124 2053 F HN 0.144 nan 8.300 nan 0.000 0.472 2054 R N 4.203 124.463 120.500 -0.400 0.000 2.740 2054 R HA 0.404 4.744 4.340 -0.000 0.000 0.273 2054 R C -1.564 174.632 176.300 -0.173 0.000 0.998 2054 R CA -1.162 54.734 56.100 -0.339 0.000 0.900 2054 R CB 2.419 32.234 30.300 -0.808 0.000 1.223 2054 R HN 0.524 nan 8.270 nan 0.000 0.466 2055 Q N 1.307 121.177 119.800 0.118 0.000 2.359 2055 Q HA 0.505 4.845 4.340 -0.000 0.000 0.274 2055 Q C -1.753 174.479 176.000 0.386 0.000 1.074 2055 Q CA -0.295 55.634 55.803 0.209 0.000 0.810 2055 Q CB 2.765 31.584 28.738 0.133 0.000 1.342 2055 Q HN 0.610 nan 8.270 nan 0.000 0.427 2056 S N 2.215 118.081 115.700 0.278 0.000 2.533 2056 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 2056 S C -0.478 174.205 174.600 0.138 0.000 1.143 2056 S CA -0.487 57.818 58.200 0.176 0.000 0.891 2056 S CB 0.903 64.054 63.200 -0.082 0.000 1.105 2056 S HN 0.679 nan 8.310 nan 0.000 0.468 2057 N N 1.882 120.672 118.700 0.150 0.000 2.398 2057 N HA 0.083 4.823 4.740 -0.000 0.000 0.188 2057 N C -0.491 175.013 175.510 -0.010 0.000 1.122 2057 N CA 0.372 53.431 53.050 0.016 0.000 0.866 2057 N CB -0.018 38.416 38.487 -0.088 0.000 0.970 2057 N HN 0.601 nan 8.380 nan 0.000 0.462 2058 H N 0.517 119.616 119.070 0.049 0.000 2.556 2058 H HA 0.092 4.648 4.556 0.000 0.000 0.310 2058 H C 0.849 176.111 175.328 -0.109 0.000 1.057 2058 H CA -0.223 55.812 56.048 -0.022 0.000 1.264 2058 H CB 2.155 31.837 29.762 -0.133 0.000 1.404 2058 H HN 0.206 nan 8.280 nan 0.000 0.462 2059 E N 3.329 123.418 120.200 -0.185 0.000 2.058 2059 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 2059 E C 2.020 178.429 176.600 -0.319 0.000 0.997 2059 E CA 1.290 57.361 56.400 -0.548 0.000 0.801 2059 E CB -0.128 29.054 29.700 -0.863 0.000 0.746 2059 E HN 0.898 nan 8.360 nan 0.000 0.450 2060 G N 0.470 109.131 108.800 -0.231 0.000 2.443 2060 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 2060 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 2060 G C 1.402 176.126 174.900 -0.295 0.000 1.131 2060 G CA 0.807 45.773 45.100 -0.222 0.000 0.775 2060 G HN 0.395 nan 8.290 nan 0.000 0.547 2061 E N -0.076 119.911 120.200 -0.355 0.000 2.072 2061 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 2061 E C 2.450 178.557 176.600 -0.821 0.000 0.982 2061 E CA 0.236 56.235 56.400 -0.667 0.000 0.803 2061 E CB -0.162 29.069 29.700 -0.781 0.000 0.755 2061 E HN 0.433 nan 8.360 nan 0.000 0.453 2062 L N 0.286 121.210 121.223 -0.499 0.000 2.083 2062 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 2062 L C 2.467 179.225 176.870 -0.187 0.000 1.083 2062 L CA 0.662 55.362 54.840 -0.234 0.000 0.752 2062 L CB -0.368 41.650 42.059 -0.068 0.000 0.899 2062 L HN 0.106 nan 8.230 nan 0.000 0.433 2063 V N -0.272 119.480 119.914 -0.270 0.000 2.295 2063 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 2063 V C 2.155 177.952 176.094 -0.494 0.000 1.049 2063 V CA 1.922 64.019 62.300 -0.337 0.000 1.024 2063 V CB -0.510 31.121 31.823 -0.320 0.000 0.648 2063 V HN 0.425 nan 8.190 nan 0.000 0.447 2064 D N -0.951 119.208 120.400 -0.400 0.000 2.104 2064 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 2064 D C 1.948 178.237 176.300 -0.018 0.000 0.994 2064 D CA 1.262 55.101 54.000 -0.269 0.000 0.830 2064 D CB -0.259 40.409 40.800 -0.220 0.000 0.959 2064 D HN 0.512 nan 8.370 nan 0.000 0.452 2065 W N 1.008 122.218 121.300 -0.150 0.000 2.388 2065 W HA 0.051 4.711 4.660 0.000 0.000 0.294 2065 W C 2.355 178.796 176.519 -0.129 0.000 1.212 2065 W CA -0.033 57.240 57.345 -0.119 0.000 1.271 2065 W CB -1.044 28.351 29.460 -0.109 0.000 1.126 2065 W HN 0.035 nan 8.180 nan 0.000 0.535 2066 I N -0.930 119.687 120.570 0.078 0.000 2.315 2066 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 2066 I C 2.213 178.403 176.117 0.123 0.000 1.117 2066 I CA 1.460 62.787 61.300 0.045 0.000 1.404 2066 I CB -0.689 37.322 38.000 0.018 0.000 1.071 2066 I HN 0.049 nan 8.210 nan 0.000 0.419 2067 H N -0.166 118.930 119.070 0.044 0.000 2.421 2067 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 2067 H C 2.194 177.552 175.328 0.050 0.000 1.087 2067 H CA 1.173 57.244 56.048 0.038 0.000 1.330 2067 H CB 0.102 29.883 29.762 0.032 0.000 1.388 2067 H HN 0.401 nan 8.280 nan 0.000 0.526 2068 E N 1.096 121.404 120.200 0.180 0.000 2.072 2068 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 2068 E C 2.414 179.073 176.600 0.098 0.000 0.985 2068 E CA 0.798 57.278 56.400 0.132 0.000 0.801 2068 E CB -0.030 29.744 29.700 0.123 0.000 0.750 2068 E HN 0.448 nan 8.360 nan 0.000 0.452 2069 A N 1.539 124.337 122.820 -0.037 0.000 1.933 2069 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 2069 A C 2.196 179.836 177.584 0.093 0.000 1.175 2069 A CA 1.475 53.449 52.037 -0.105 0.000 0.628 2069 A CB -0.595 18.275 19.000 -0.216 0.000 0.814 2069 A HN 0.261 nan 8.150 nan 0.000 0.444 2070 R N -0.429 120.123 120.500 0.087 0.000 2.127 2070 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 2070 R C 1.571 177.921 176.300 0.085 0.000 1.134 2070 R CA 1.649 57.798 56.100 0.083 0.000 0.975 2070 R CB -0.271 30.078 30.300 0.082 0.000 0.865 2070 R HN 0.540 nan 8.270 nan 0.000 0.447 2071 L N -0.521 120.765 121.223 0.104 0.000 2.354 2071 L HA 0.088 4.428 4.340 -0.000 0.000 0.212 2071 L C 1.137 178.067 176.870 0.101 0.000 1.091 2071 L CA 0.435 55.328 54.840 0.088 0.000 0.828 2071 L CB 0.072 42.178 42.059 0.078 0.000 0.973 2071 L HN 0.200 nan 8.230 nan 0.000 0.461 2072 N N -2.192 116.619 118.700 0.184 0.000 2.145 2072 N HA 0.114 4.854 4.740 -0.000 0.000 0.219 2072 N C -0.296 175.213 175.510 -0.001 0.000 1.266 2072 N CA 0.075 53.201 53.050 0.128 0.000 0.902 2072 N CB 0.979 39.556 38.487 0.150 0.000 1.078 2072 N HN 0.255 nan 8.380 nan 0.000 0.513 2073 H N -0.880 118.198 119.070 0.014 0.000 2.797 2073 H HA 0.255 4.812 4.556 0.000 0.000 0.372 2073 H C 1.019 176.355 175.328 0.013 0.000 1.168 2073 H CA -0.953 55.101 56.048 0.010 0.000 1.163 2073 H CB 1.420 31.186 29.762 0.007 0.000 1.778 2073 H HN 0.052 nan 8.280 nan 0.000 0.551 2074 C N -0.481 118.891 119.300 0.121 0.000 2.618 2074 C HA 0.703 5.163 4.460 -0.000 0.000 0.264 2074 C C 1.006 176.038 174.990 0.071 0.000 1.334 2074 C CA 0.392 59.453 59.018 0.072 0.000 1.731 2074 C CB -1.177 26.588 27.740 0.042 0.000 1.852 2074 C HN 0.904 nan 8.230 nan 0.000 0.566 2075 G N -0.205 108.650 108.800 0.091 0.000 2.356 2075 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 2075 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 2075 G C -1.921 173.010 174.900 0.053 0.000 1.423 2075 G CA -0.697 44.438 45.100 0.060 0.000 0.806 2075 G HN 0.254 nan 8.290 nan 0.000 0.527 2076 I N 0.173 120.760 120.570 0.028 0.000 2.533 2076 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 2076 I C -0.562 175.558 176.117 0.006 0.000 1.056 2076 I CA -1.129 60.175 61.300 0.007 0.000 1.057 2076 I CB 2.362 40.360 38.000 -0.003 0.000 1.240 2076 I HN 0.249 nan 8.210 nan 0.000 0.423 2077 V N 7.022 126.940 119.914 0.007 0.000 2.417 2077 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 2077 V C -0.316 175.760 176.094 -0.029 0.000 1.024 2077 V CA -0.549 61.749 62.300 -0.004 0.000 0.861 2077 V CB 2.128 33.979 31.823 0.046 0.000 0.985 2077 V HN 0.536 nan 8.190 nan 0.000 0.436 2078 I N 4.551 125.077 120.570 -0.074 0.000 2.499 2078 I HA 0.506 4.676 4.170 -0.000 0.000 0.288 2078 I C -0.847 175.170 176.117 -0.165 0.000 1.048 2078 I CA -0.478 60.774 61.300 -0.080 0.000 1.062 2078 I CB 1.828 39.801 38.000 -0.044 0.000 1.238 2078 I HN 0.610 nan 8.210 nan 0.000 0.426 2079 N N 9.296 127.911 118.700 -0.142 0.000 2.609 2079 N HA 0.414 5.154 4.740 -0.000 0.000 0.234 2079 N C -2.255 173.205 175.510 -0.083 0.000 1.001 2079 N CA -2.385 50.546 53.050 -0.199 0.000 0.926 2079 N CB 1.459 39.889 38.487 -0.095 0.000 1.130 2079 N HN 0.324 nan 8.380 nan 0.000 0.510 2080 P HA 0.104 nan 4.420 nan 0.000 0.237 2080 P C 0.462 177.775 177.300 0.022 0.000 1.178 2080 P CA 0.509 63.623 63.100 0.024 0.000 0.766 2080 P CB 0.163 31.890 31.700 0.047 0.000 0.876 2081 A N 0.616 123.443 122.820 0.012 0.000 5.584 2081 A HA -0.291 4.029 4.320 -0.000 0.000 0.303 2081 A C 2.018 179.567 177.584 -0.058 0.000 1.923 2081 A CA 1.605 53.644 52.037 0.003 0.000 0.717 2081 A CB -2.119 16.842 19.000 -0.066 0.000 1.281 2081 A HN 0.282 nan 8.150 nan 0.000 0.379 2082 A N -2.391 120.365 122.820 -0.106 0.000 1.986 2082 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 2082 A C 1.858 179.427 177.584 -0.024 0.000 1.171 2082 A CA 2.448 54.468 52.037 -0.028 0.000 0.640 2082 A CB -0.896 18.032 19.000 -0.119 0.000 0.811 2082 A HN 1.056 nan 8.150 nan 0.000 0.451 2083 Y N 0.628 120.937 120.300 0.014 0.000 2.483 2083 Y HA -0.176 4.373 4.550 -0.002 0.000 0.291 2083 Y C 2.809 178.711 175.900 0.003 0.000 1.143 2083 Y CA 0.444 58.554 58.100 0.017 0.000 1.289 2083 Y CB -0.176 38.285 38.460 0.002 0.000 0.983 2083 Y HN 0.330 nan 8.280 nan 0.000 0.556 2084 S N -0.661 115.042 115.700 0.004 0.000 2.374 2084 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 2084 S C 1.333 175.918 174.600 -0.026 0.000 1.037 2084 S CA 1.545 59.703 58.200 -0.069 0.000 1.024 2084 S CB -0.377 62.690 63.200 -0.221 0.000 0.861 2084 S HN 0.591 nan 8.310 nan 0.000 0.456 2085 H N 0.502 119.714 119.070 0.237 0.000 2.544 2085 H HA 0.148 4.704 4.556 0.001 0.000 0.269 2085 H C 2.266 177.779 175.328 0.309 0.000 0.970 2085 H CA 1.632 57.804 56.048 0.207 0.000 1.219 2085 H CB -0.275 29.614 29.762 0.213 0.000 1.421 2085 H HN 0.649 nan 8.280 nan 0.000 0.555 2086 T N -3.479 111.331 114.554 0.427 0.000 2.954 2086 T HA 0.106 4.456 4.350 -0.000 0.000 0.252 2086 T C 1.046 175.893 174.700 0.244 0.000 0.983 2086 T CA -0.144 62.182 62.100 0.377 0.000 0.941 2086 T CB -0.007 69.031 68.868 0.284 0.000 1.141 2086 T HN 0.036 nan 8.240 nan 0.000 0.500 2087 S N 1.634 117.459 115.700 0.209 0.000 2.464 2087 S HA 0.426 4.896 4.470 -0.000 0.000 0.313 2087 S C 1.141 175.646 174.600 -0.159 0.000 1.078 2087 S CA -0.601 57.586 58.200 -0.022 0.000 1.096 2087 S CB 0.222 63.386 63.200 -0.059 0.000 1.032 2087 S HN 0.263 nan 8.310 nan 0.000 0.498 2088 V N 5.285 124.970 119.914 -0.382 0.000 2.626 2088 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 2088 V C 2.668 178.645 176.094 -0.194 0.000 1.067 2088 V CA 1.961 64.011 62.300 -0.416 0.000 1.081 2088 V CB -1.113 30.433 31.823 -0.462 0.000 0.686 2088 V HN 0.888 nan 8.190 nan 0.000 0.468 2089 A N 0.082 122.802 122.820 -0.166 0.000 1.933 2089 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 2089 A C 2.183 179.711 177.584 -0.095 0.000 1.175 2089 A CA 1.856 53.819 52.037 -0.122 0.000 0.628 2089 A CB -0.463 18.449 19.000 -0.147 0.000 0.814 2089 A HN 0.511 nan 8.150 nan 0.000 0.444 2090 I N -0.921 119.591 120.570 -0.096 0.000 2.353 2090 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 2090 I C 2.386 178.499 176.117 -0.007 0.000 1.119 2090 I CA 0.895 62.164 61.300 -0.052 0.000 1.417 2090 I CB -0.214 37.765 38.000 -0.034 0.000 1.078 2090 I HN 0.422 nan 8.210 nan 0.000 0.421 2091 L N 1.082 122.307 121.223 0.003 0.000 1.990 2091 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 2091 L C 1.907 178.787 176.870 0.018 0.000 1.072 2091 L CA 2.121 56.980 54.840 0.031 0.000 0.755 2091 L CB -0.875 41.213 42.059 0.048 0.000 0.889 2091 L HN 0.182 nan 8.230 nan 0.000 0.432 2092 D N -0.068 120.328 120.400 -0.007 0.000 2.144 2092 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 2092 D C 2.210 178.535 176.300 0.042 0.000 0.984 2092 D CA 1.512 55.517 54.000 0.008 0.000 0.834 2092 D CB -0.266 40.530 40.800 -0.007 0.000 0.955 2092 D HN 0.553 nan 8.370 nan 0.000 0.465 2093 A N 0.581 123.432 122.820 0.052 0.000 1.877 2093 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 2093 A C 2.365 180.006 177.584 0.095 0.000 1.186 2093 A CA 0.925 53.029 52.037 0.113 0.000 0.620 2093 A CB -0.773 18.247 19.000 0.033 0.000 0.822 2093 A HN 0.216 nan 8.150 nan 0.000 0.443 2094 L N -0.279 120.977 121.223 0.056 0.000 2.141 2094 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 2094 L C 2.044 178.942 176.870 0.046 0.000 1.094 2094 L CA 0.930 55.800 54.840 0.050 0.000 0.763 2094 L CB -0.600 41.483 42.059 0.040 0.000 0.908 2094 L HN 0.334 nan 8.230 nan 0.000 0.437 2095 N N -0.336 118.389 118.700 0.042 0.000 2.364 2095 N HA -0.145 4.594 4.740 -0.000 0.000 0.183 2095 N C 1.883 177.409 175.510 0.028 0.000 1.022 2095 N CA 1.766 54.836 53.050 0.033 0.000 0.883 2095 N CB -0.345 38.158 38.487 0.027 0.000 0.965 2095 N HN 0.444 nan 8.380 nan 0.000 0.438 2096 T N -3.066 111.508 114.554 0.033 0.000 3.118 2096 T HA 0.019 4.368 4.350 -0.000 0.000 0.260 2096 T C 1.166 175.878 174.700 0.020 0.000 1.139 2096 T CA 0.115 62.223 62.100 0.015 0.000 1.085 2096 T CB -0.664 68.200 68.868 -0.008 0.000 0.934 2096 T HN 0.071 nan 8.240 nan 0.000 0.518 2097 C N 3.397 122.718 119.300 0.036 0.000 3.057 2097 C HA 0.321 4.781 4.460 -0.000 0.000 0.563 2097 C C 0.113 175.120 174.990 0.028 0.000 1.129 2097 C CA -1.516 57.524 59.018 0.036 0.000 1.284 2097 C CB -2.590 25.177 27.740 0.045 0.000 1.532 2097 C HN 0.527 nan 8.230 nan 0.000 0.631 2098 D N 0.695 121.107 120.400 0.020 0.000 2.493 2098 D HA 0.388 5.028 4.640 -0.000 0.000 0.240 2098 D C 1.362 177.674 176.300 0.019 0.000 1.142 2098 D CA 1.805 55.815 54.000 0.017 0.000 0.872 2098 D CB 0.401 41.208 40.800 0.012 0.000 1.173 2098 D HN 0.666 nan 8.370 nan 0.000 0.467 2099 G N 1.613 110.424 108.800 0.019 0.000 2.184 2099 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 2099 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 2099 G C 0.150 175.063 174.900 0.023 0.000 0.975 2099 G CA -0.057 45.054 45.100 0.019 0.000 0.642 2099 G HN 0.472 nan 8.290 nan 0.000 0.536 2100 L N 2.278 123.517 121.223 0.027 0.000 2.292 2100 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 2100 L C -1.877 175.009 176.870 0.027 0.000 1.065 2100 L CA -2.197 52.661 54.840 0.031 0.000 0.806 2100 L CB 0.819 42.901 42.059 0.037 0.000 1.175 2100 L HN -0.099 nan 8.230 nan 0.000 0.431 2101 P HA 0.222 nan 4.420 nan 0.000 0.271 2101 P C -1.370 175.943 177.300 0.021 0.000 1.216 2101 P CA -0.102 63.011 63.100 0.021 0.000 0.771 2101 P CB 1.008 32.719 31.700 0.019 0.000 0.864 2102 V N 4.144 124.068 119.914 0.018 0.000 2.638 2102 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 2102 V C -0.208 175.890 176.094 0.007 0.000 1.052 2102 V CA -0.640 61.668 62.300 0.013 0.000 0.885 2102 V CB 2.498 34.331 31.823 0.017 0.000 0.999 2102 V HN 0.205 nan 8.190 nan 0.000 0.424 2103 V N 3.501 123.413 119.914 -0.004 0.000 2.588 2103 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 2103 V C -0.239 175.827 176.094 -0.047 0.000 1.042 2103 V CA -0.634 61.659 62.300 -0.012 0.000 0.877 2103 V CB 1.999 33.820 31.823 -0.003 0.000 0.996 2103 V HN 0.967 nan 8.190 nan 0.000 0.425 2104 E N 3.257 123.422 120.200 -0.058 0.000 2.216 2104 E HA 0.678 5.028 4.350 -0.000 0.000 0.279 2104 E C -1.696 174.783 176.600 -0.202 0.000 0.997 2104 E CA -0.406 55.914 56.400 -0.132 0.000 0.817 2104 E CB 1.956 31.611 29.700 -0.074 0.000 1.096 2104 E HN 0.465 nan 8.360 nan 0.000 0.393 2105 V N 4.980 124.664 119.914 -0.383 0.000 2.638 2105 V HA 0.316 4.436 4.120 -0.000 0.000 0.306 2105 V C -0.893 174.851 176.094 -0.583 0.000 1.052 2105 V CA -0.812 61.238 62.300 -0.416 0.000 0.885 2105 V CB 1.857 33.335 31.823 -0.575 0.000 0.999 2105 V HN 0.708 nan 8.190 nan 0.000 0.424 2106 H N 4.526 123.535 119.070 -0.102 0.000 2.529 2106 H HA 0.502 5.059 4.556 0.002 0.000 0.348 2106 H C 0.732 176.059 175.328 -0.001 0.000 1.079 2106 H CA -0.507 55.518 56.048 -0.038 0.000 1.198 2106 H CB 2.598 32.351 29.762 -0.015 0.000 1.521 2106 H HN 0.501 nan 8.280 nan 0.000 0.514 2107 I N 1.190 121.871 120.570 0.185 0.000 2.202 2107 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 2107 I C 1.336 177.533 176.117 0.132 0.000 1.091 2107 I CA 0.949 62.363 61.300 0.190 0.000 1.368 2107 I CB 0.037 38.236 38.000 0.331 0.000 1.058 2107 I HN 0.403 nan 8.210 nan 0.000 0.410 2108 S N 1.195 116.968 115.700 0.121 0.000 2.617 2108 S HA 0.113 4.583 4.470 -0.000 0.000 0.269 2108 S C 0.133 174.721 174.600 -0.020 0.000 1.292 2108 S CA -0.721 57.456 58.200 -0.040 0.000 1.010 2108 S CB 1.087 64.181 63.200 -0.177 0.000 0.944 2108 S HN 0.235 nan 8.310 nan 0.000 0.536 2109 N N 1.781 120.446 118.700 -0.060 0.000 2.448 2109 N HA 0.103 4.843 4.740 -0.000 0.000 0.250 2109 N C 1.148 176.561 175.510 -0.161 0.000 1.136 2109 N CA -0.780 52.236 53.050 -0.055 0.000 0.953 2109 N CB -0.327 38.151 38.487 -0.015 0.000 1.251 2109 N HN 0.784 nan 8.380 nan 0.000 0.502 2110 I N 0.556 120.951 120.570 -0.292 0.000 2.530 2110 I HA -0.188 3.982 4.170 -0.000 0.000 0.257 2110 I C 0.879 176.694 176.117 -0.504 0.000 1.179 2110 I CA 1.135 62.193 61.300 -0.404 0.000 1.440 2110 I CB -0.329 37.361 38.000 -0.517 0.000 1.087 2110 I HN 0.380 nan 8.210 nan 0.000 0.440 2111 H N 1.527 120.401 119.070 -0.327 0.000 2.559 2111 H HA 0.034 4.588 4.556 -0.003 0.000 0.273 2111 H C 1.206 176.225 175.328 -0.515 0.000 1.000 2111 H CA 0.885 56.574 56.048 -0.599 0.000 1.195 2111 H CB -0.103 29.413 29.762 -0.409 0.000 1.368 2111 H HN 0.672 nan 8.280 nan 0.000 0.592 2112 Q N 0.332 120.020 119.800 -0.187 0.000 2.282 2112 Q HA 0.161 4.501 4.340 -0.000 0.000 0.206 2112 Q C 0.609 176.574 176.000 -0.059 0.000 0.878 2112 Q CA -0.088 55.655 55.803 -0.101 0.000 0.944 2112 Q CB 1.040 29.733 28.738 -0.076 0.000 1.100 2112 Q HN 0.329 nan 8.270 nan 0.000 0.509 2113 R N 0.430 120.896 120.500 -0.057 0.000 2.893 2113 R HA 0.308 4.647 4.340 -0.000 0.000 0.223 2113 R C -0.314 175.949 176.300 -0.061 0.000 1.433 2113 R CA -0.936 55.117 56.100 -0.079 0.000 1.063 2113 R CB 0.455 30.656 30.300 -0.165 0.000 1.758 2113 R HN -0.023 nan 8.270 nan 0.000 0.524 2114 E N 1.658 121.687 120.200 -0.286 0.000 2.481 2114 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 2114 E C -1.821 174.380 176.600 -0.666 0.000 0.992 2114 E CA -0.667 55.473 56.400 -0.433 0.000 0.938 2114 E CB 0.124 29.412 29.700 -0.687 0.000 0.933 2114 E HN 0.261 nan 8.360 nan 0.000 0.453 2115 P HA -0.194 nan 4.420 nan 0.000 0.217 2115 P C 0.803 177.746 177.300 -0.594 0.000 1.148 2115 P CA 1.132 63.671 63.100 -0.935 0.000 0.828 2115 P CB -0.046 31.420 31.700 -0.390 0.000 0.783 2116 F N -0.834 118.944 119.950 -0.287 0.000 2.451 2116 F HA 0.025 4.548 4.527 -0.007 0.000 0.299 2116 F C 1.682 177.277 175.800 -0.342 0.000 1.101 2116 F CA 0.693 58.584 58.000 -0.182 0.000 1.436 2116 F CB -1.149 37.775 39.000 -0.128 0.000 1.074 2116 F HN -0.235 nan 8.300 nan 0.000 0.553 2117 R N -0.335 119.621 120.500 -0.906 0.000 2.297 2117 R HA 0.081 4.421 4.340 -0.000 0.000 0.197 2117 R C 1.545 177.580 176.300 -0.443 0.000 0.943 2117 R CA 0.476 55.990 56.100 -0.976 0.000 1.038 2117 R CB -0.609 29.215 30.300 -0.793 0.000 0.957 2117 R HN 0.551 nan 8.270 nan 0.000 0.484 2118 H N -0.556 118.193 119.070 -0.536 0.000 2.457 2118 H HA -0.003 4.555 4.556 0.002 0.000 0.294 2118 H C 0.142 175.145 175.328 -0.542 0.000 1.064 2118 H CA 0.308 56.011 56.048 -0.576 0.000 1.330 2118 H CB 0.255 29.622 29.762 -0.658 0.000 1.395 2118 H HN 0.215 nan 8.280 nan 0.000 0.541 2119 H N 0.117 119.234 119.070 0.078 0.000 2.472 2119 H HA 0.336 4.895 4.556 0.005 0.000 0.338 2119 H C -0.408 174.977 175.328 0.096 0.000 1.133 2119 H CA -0.371 55.709 56.048 0.053 0.000 1.216 2119 H CB 2.159 31.907 29.762 -0.024 0.000 1.497 2119 H HN 0.013 nan 8.280 nan 0.000 0.500 2120 S N 2.324 118.098 115.700 0.124 0.000 2.594 2120 S HA 0.205 4.675 4.470 -0.000 0.000 0.296 2120 S C 0.273 174.890 174.600 0.027 0.000 1.124 2120 S CA -0.626 57.624 58.200 0.083 0.000 1.011 2120 S CB 0.599 63.874 63.200 0.125 0.000 1.016 2120 S HN 0.527 nan 8.310 nan 0.000 0.485 2121 Y N 3.110 123.486 120.300 0.128 0.000 2.293 2121 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 2121 Y C 2.368 178.314 175.900 0.076 0.000 1.137 2121 Y CA 1.298 59.454 58.100 0.093 0.000 1.202 2121 Y CB -0.106 38.398 38.460 0.074 0.000 0.990 2121 Y HN 0.590 nan 8.280 nan 0.000 0.537 2122 V N -1.236 118.807 119.914 0.215 0.000 2.490 2122 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 2122 V C 2.056 178.217 176.094 0.112 0.000 1.061 2122 V CA 1.985 64.368 62.300 0.139 0.000 1.064 2122 V CB -0.659 31.224 31.823 0.100 0.000 0.670 2122 V HN 0.318 nan 8.190 nan 0.000 0.461 2123 S N -0.632 115.140 115.700 0.119 0.000 2.474 2123 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 2123 S C 1.894 176.548 174.600 0.089 0.000 0.997 2123 S CA 0.950 59.210 58.200 0.101 0.000 0.949 2123 S CB -0.247 63.021 63.200 0.114 0.000 0.766 2123 S HN 0.681 nan 8.310 nan 0.000 0.517 2124 Q N 0.096 119.957 119.800 0.102 0.000 2.297 2124 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 2124 Q C 2.237 178.281 176.000 0.074 0.000 0.962 2124 Q CA 0.884 56.743 55.803 0.093 0.000 0.879 2124 Q CB 0.045 28.856 28.738 0.121 0.000 0.947 2124 Q HN 0.241 nan 8.270 nan 0.000 0.462 2125 R N 0.311 120.854 120.500 0.072 0.000 2.257 2125 R HA 0.238 4.578 4.340 -0.000 0.000 0.195 2125 R C -0.092 176.234 176.300 0.044 0.000 0.921 2125 R CA 0.607 56.739 56.100 0.054 0.000 1.069 2125 R CB -0.015 30.317 30.300 0.053 0.000 1.115 2125 R HN 0.051 nan 8.270 nan 0.000 0.571 2126 A N 1.602 124.449 122.820 0.046 0.000 2.565 2126 A HA 0.014 4.334 4.320 -0.000 0.000 0.237 2126 A C 0.232 177.835 177.584 0.031 0.000 1.053 2126 A CA 0.444 52.501 52.037 0.033 0.000 0.755 2126 A CB 0.074 19.093 19.000 0.031 0.000 0.980 2126 A HN 0.504 nan 8.150 nan 0.000 0.506 2127 D N 1.938 122.352 120.400 0.024 0.000 2.117 2127 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 2127 D C 1.013 177.325 176.300 0.019 0.000 0.982 2127 D CA 1.947 55.959 54.000 0.021 0.000 0.828 2127 D CB 0.105 40.914 40.800 0.016 0.000 0.967 2127 D HN 0.679 nan 8.370 nan 0.000 0.464 2128 G N -0.278 108.532 108.800 0.018 0.000 2.563 2128 G HA2 0.505 4.465 3.960 -0.000 0.000 0.302 2128 G HA3 0.505 4.465 3.960 -0.000 0.000 0.302 2128 G C -1.275 173.640 174.900 0.024 0.000 1.301 2128 G CA -0.374 44.738 45.100 0.019 0.000 0.965 2128 G HN -0.043 nan 8.290 nan 0.000 0.480 2129 V N 0.960 120.896 119.914 0.037 0.000 2.483 2129 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 2129 V C -0.506 175.630 176.094 0.070 0.000 1.027 2129 V CA -0.698 61.635 62.300 0.056 0.000 0.855 2129 V CB 1.624 33.503 31.823 0.093 0.000 0.995 2129 V HN 0.588 nan 8.190 nan 0.000 0.424 2130 V N 3.769 123.722 119.914 0.065 0.000 2.444 2130 V HA 0.912 5.032 4.120 -0.000 0.000 0.294 2130 V C 0.155 176.316 176.094 0.111 0.000 1.022 2130 V CA -0.341 62.017 62.300 0.098 0.000 0.850 2130 V CB 1.650 33.545 31.823 0.120 0.000 0.992 2130 V HN 1.035 nan 8.190 nan 0.000 0.426 2131 A N 3.040 125.944 122.820 0.141 0.000 2.449 2131 A HA 0.813 5.133 4.320 -0.000 0.000 0.302 2131 A C 0.781 178.432 177.584 0.113 0.000 1.048 2131 A CA 0.000 52.127 52.037 0.149 0.000 0.708 2131 A CB 1.649 20.740 19.000 0.151 0.000 1.274 2131 A HN 2.034 nan 8.150 nan 0.000 0.410 2132 G N -0.354 108.499 108.800 0.089 0.000 2.162 2132 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 2132 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 2132 G C 0.673 175.618 174.900 0.074 0.000 0.976 2132 G CA 0.506 45.642 45.100 0.059 0.000 0.655 2132 G HN 1.283 nan 8.290 nan 0.000 0.533 2133 C N 1.424 120.784 119.300 0.100 0.000 2.525 2133 C HA 0.608 5.068 4.460 -0.000 0.000 0.313 2133 C C 2.023 177.039 174.990 0.043 0.000 1.311 2133 C CA 0.254 59.339 59.018 0.112 0.000 1.725 2133 C CB -1.532 26.344 27.740 0.227 0.000 1.926 2133 C HN 1.903 nan 8.230 nan 0.000 0.595 2134 G N 1.355 110.189 108.800 0.056 0.000 2.641 2134 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 2134 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 2134 G C 0.762 175.720 174.900 0.096 0.000 1.315 2134 G CA 0.450 45.592 45.100 0.069 0.000 0.907 2134 G HN 0.995 nan 8.290 nan 0.000 0.572 2135 V N -2.085 117.900 119.914 0.118 0.000 2.913 2135 V HA -0.020 4.100 4.120 -0.000 0.000 0.260 2135 V C 2.439 178.592 176.094 0.098 0.000 1.098 2135 V CA 2.859 65.276 62.300 0.195 0.000 1.121 2135 V CB -0.547 31.340 31.823 0.107 0.000 0.714 2135 V HN 0.829 nan 8.190 nan 0.000 0.487 2136 Q N 1.220 120.974 119.800 -0.077 0.000 2.234 2136 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 2136 Q C 2.191 177.853 176.000 -0.563 0.000 0.980 2136 Q CA 1.711 57.321 55.803 -0.323 0.000 0.869 2136 Q CB -0.586 27.904 28.738 -0.413 0.000 0.912 2136 Q HN 0.753 nan 8.270 nan 0.000 0.436 2137 G N -0.368 108.252 108.800 -0.300 0.000 2.469 2137 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 2137 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 2137 G C 0.784 175.604 174.900 -0.134 0.000 1.136 2137 G CA 0.943 45.919 45.100 -0.208 0.000 0.759 2137 G HN 0.419 nan 8.290 nan 0.000 0.562 2138 Y N 0.317 120.563 120.300 -0.091 0.000 2.224 2138 Y HA -0.087 4.463 4.550 0.001 0.000 0.289 2138 Y C 3.009 178.891 175.900 -0.029 0.000 1.146 2138 Y CA 0.954 59.041 58.100 -0.021 0.000 1.182 2138 Y CB -0.374 38.103 38.460 0.028 0.000 0.983 2138 Y HN 0.069 nan 8.280 nan 0.000 0.524 2139 V N -0.598 119.340 119.914 0.041 0.000 2.358 2139 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 2139 V C 2.011 178.164 176.094 0.098 0.000 1.047 2139 V CA 1.664 63.976 62.300 0.019 0.000 1.035 2139 V CB -0.861 30.921 31.823 -0.069 0.000 0.658 2139 V HN 0.386 nan 8.190 nan 0.000 0.452 2140 F N 1.048 121.035 119.950 0.062 0.000 2.134 2140 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 2140 F C 2.537 178.339 175.800 0.003 0.000 1.097 2140 F CA 0.899 58.915 58.000 0.026 0.000 1.264 2140 F CB -0.919 38.091 39.000 0.017 0.000 1.001 2140 F HN 0.287 nan 8.300 nan 0.000 0.479 2141 G N 0.506 109.407 108.800 0.169 0.000 2.491 2141 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 2141 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 2141 G C 1.696 176.634 174.900 0.064 0.000 1.180 2141 G CA 1.273 46.423 45.100 0.082 0.000 0.774 2141 G HN 0.217 nan 8.290 nan 0.000 0.562 2142 V N 0.780 120.738 119.914 0.074 0.000 2.332 2142 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 2142 V C 2.707 178.755 176.094 -0.076 0.000 1.055 2142 V CA 2.371 64.688 62.300 0.027 0.000 1.038 2142 V CB -0.566 31.293 31.823 0.061 0.000 0.651 2142 V HN 0.494 nan 8.190 nan 0.000 0.450 2143 E N -0.442 119.724 120.200 -0.057 0.000 2.110 2143 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 2143 E C 2.433 178.963 176.600 -0.118 0.000 0.988 2143 E CA 1.102 57.397 56.400 -0.176 0.000 0.804 2143 E CB -0.151 29.572 29.700 0.038 0.000 0.745 2143 E HN 0.265 nan 8.360 nan 0.000 0.458 2144 R N 1.080 121.566 120.500 -0.024 0.000 2.066 2144 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 2144 R C 2.063 178.346 176.300 -0.028 0.000 1.131 2144 R CA 1.093 57.182 56.100 -0.017 0.000 0.955 2144 R CB -0.526 29.779 30.300 0.009 0.000 0.851 2144 R HN 0.137 nan 8.270 nan 0.000 0.432 2145 I N 0.630 121.185 120.570 -0.025 0.000 2.226 2145 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 2145 I C 2.174 178.270 176.117 -0.035 0.000 1.100 2145 I CA 1.582 62.873 61.300 -0.015 0.000 1.374 2145 I CB -1.448 36.553 38.000 0.001 0.000 1.057 2145 I HN 0.213 nan 8.210 nan 0.000 0.413 2146 A N 0.924 123.687 122.820 -0.095 0.000 1.940 2146 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 2146 A C 2.558 180.114 177.584 -0.047 0.000 1.176 2146 A CA 2.029 54.003 52.037 -0.105 0.000 0.631 2146 A CB -0.698 18.117 19.000 -0.309 0.000 0.814 2146 A HN 0.431 nan 8.150 nan 0.000 0.446 2147 A N -0.696 122.092 122.820 -0.052 0.000 1.969 2147 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 2147 A C 2.103 179.687 177.584 -0.000 0.000 1.169 2147 A CA 1.387 53.419 52.037 -0.010 0.000 0.635 2147 A CB -0.418 18.577 19.000 -0.008 0.000 0.810 2147 A HN 0.463 nan 8.150 nan 0.000 0.445 2148 L N -1.342 119.878 121.223 -0.004 0.000 2.249 2148 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 2148 L C 2.566 179.442 176.870 0.009 0.000 1.090 2148 L CA 0.746 55.589 54.840 0.004 0.000 0.802 2148 L CB -0.184 41.878 42.059 0.005 0.000 0.947 2148 L HN 0.349 nan 8.230 nan 0.000 0.453 2149 A N -0.149 122.676 122.820 0.009 0.000 2.259 2149 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 2149 A C 0.950 178.545 177.584 0.018 0.000 1.201 2149 A CA 0.693 52.739 52.037 0.015 0.000 0.824 2149 A CB -0.545 18.465 19.000 0.018 0.000 0.838 2149 A HN 0.351 nan 8.150 nan 0.000 0.485 2150 G N 0.000 108.811 108.800 0.018 0.000 5.446 2150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2150 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2150 G HN 0.000 nan 8.290 nan 0.000 0.925