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 1nlx_1_I DATA FIRST_RESID 2004 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 2004 A HA 0.000 nan 4.320 nan 0.000 0.244 2004 A C 0.000 177.585 177.584 0.002 0.000 1.274 2004 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2004 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2005 T N 1.574 116.129 114.554 0.001 0.000 3.051 2005 T HA 0.027 4.376 4.350 -0.001 0.000 0.269 2005 T C 1.582 176.283 174.700 0.002 0.000 1.127 2005 T CA 2.026 64.126 62.100 -0.000 0.000 1.107 2005 T CB -0.513 68.354 68.868 -0.001 0.000 0.898 2005 T HN 0.651 nan 8.240 nan 0.000 0.517 2006 T N 1.495 116.051 114.554 0.005 0.000 2.812 2006 T HA -0.069 4.281 4.350 -0.001 0.000 0.264 2006 T C 1.924 176.630 174.700 0.010 0.000 1.042 2006 T CA 0.925 63.029 62.100 0.008 0.000 1.140 2006 T CB -0.180 68.692 68.868 0.008 0.000 0.870 2006 T HN 0.244 nan 8.240 nan 0.000 0.445 2007 E N 1.440 121.646 120.200 0.009 0.000 2.085 2007 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 2007 E C 2.129 178.736 176.600 0.012 0.000 0.994 2007 E CA 1.355 57.762 56.400 0.012 0.000 0.801 2007 E CB -0.240 29.466 29.700 0.010 0.000 0.743 2007 E HN 0.617 nan 8.360 nan 0.000 0.453 2008 E N -0.280 119.924 120.200 0.006 0.000 2.051 2008 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 2008 E C 2.129 178.734 176.600 0.007 0.000 0.991 2008 E CA 1.296 57.698 56.400 0.003 0.000 0.799 2008 E CB -0.017 29.680 29.700 -0.005 0.000 0.748 2008 E HN 0.342 nan 8.360 nan 0.000 0.449 2009 Q N 0.390 120.195 119.800 0.008 0.000 2.030 2009 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 2009 Q C 2.272 178.286 176.000 0.024 0.000 0.986 2009 Q CA 1.774 57.584 55.803 0.013 0.000 0.843 2009 Q CB -0.218 28.528 28.738 0.012 0.000 0.904 2009 Q HN 0.118 nan 8.270 nan 0.000 0.420 2010 K N 0.856 121.271 120.400 0.025 0.000 2.074 2010 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 2010 K C 2.039 178.666 176.600 0.045 0.000 1.048 2010 K CA 1.147 57.455 56.287 0.034 0.000 0.926 2010 K CB -0.135 32.383 32.500 0.030 0.000 0.713 2010 K HN 0.155 nan 8.250 nan 0.000 0.444 2011 L N 0.944 122.191 121.223 0.040 0.000 2.083 2011 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 2011 L C 2.349 179.259 176.870 0.066 0.000 1.083 2011 L CA 0.627 55.498 54.840 0.051 0.000 0.752 2011 L CB -0.368 41.712 42.059 0.035 0.000 0.899 2011 L HN 0.266 nan 8.230 nan 0.000 0.433 2012 I N -0.331 120.268 120.570 0.048 0.000 2.286 2012 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 2012 I C 2.555 178.729 176.117 0.094 0.000 1.115 2012 I CA 1.249 62.581 61.300 0.054 0.000 1.392 2012 I CB -1.091 36.921 38.000 0.021 0.000 1.065 2012 I HN 0.318 nan 8.210 nan 0.000 0.418 2013 E N 1.161 121.411 120.200 0.083 0.000 2.051 2013 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 2013 E C 1.792 178.470 176.600 0.130 0.000 0.991 2013 E CA 1.247 57.706 56.400 0.097 0.000 0.799 2013 E CB -0.438 29.306 29.700 0.073 0.000 0.748 2013 E HN 0.486 nan 8.360 nan 0.000 0.449 2014 D N 0.621 121.094 120.400 0.121 0.000 2.104 2014 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 2014 D C 2.215 178.640 176.300 0.208 0.000 0.994 2014 D CA 0.846 54.929 54.000 0.139 0.000 0.830 2014 D CB -0.411 40.456 40.800 0.112 0.000 0.959 2014 D HN -0.002 nan 8.370 nan 0.000 0.452 2015 V N 1.353 121.409 119.914 0.237 0.000 2.252 2015 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 2015 V C 2.255 178.639 176.094 0.484 0.000 1.056 2015 V CA 2.033 64.557 62.300 0.373 0.000 1.022 2015 V CB -0.669 31.364 31.823 0.349 0.000 0.641 2015 V HN 0.165 nan 8.190 nan 0.000 0.445 2016 N N 0.157 119.091 118.700 0.389 0.000 2.104 2016 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 2016 N C 1.722 177.476 175.510 0.406 0.000 1.024 2016 N CA 1.648 54.972 53.050 0.456 0.000 0.853 2016 N CB -0.341 38.330 38.487 0.306 0.000 1.008 2016 N HN 0.442 nan 8.380 nan 0.000 0.424 2017 A N -0.342 122.645 122.820 0.279 0.000 1.883 2017 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 2017 A C 2.363 180.083 177.584 0.228 0.000 1.186 2017 A CA 2.092 54.251 52.037 0.204 0.000 0.624 2017 A CB -1.055 18.035 19.000 0.151 0.000 0.822 2017 A HN 0.379 nan 8.150 nan 0.000 0.444 2018 S N -0.951 114.926 115.700 0.294 0.000 2.370 2018 S HA -0.149 4.320 4.470 -0.001 0.000 0.226 2018 S C 1.676 176.533 174.600 0.427 0.000 1.033 2018 S CA 1.518 59.913 58.200 0.325 0.000 1.011 2018 S CB -0.551 62.859 63.200 0.350 0.000 0.852 2018 S HN 0.634 nan 8.310 nan 0.000 0.457 2019 F N 2.875 123.017 119.950 0.321 0.000 2.046 2019 F HA -0.090 4.436 4.527 -0.001 0.000 0.297 2019 F C 2.363 178.202 175.800 0.065 0.000 1.123 2019 F CA 1.520 59.536 58.000 0.026 0.000 1.199 2019 F CB -0.612 38.404 39.000 0.027 0.000 0.972 2019 F HN -0.044 nan 8.300 nan 0.000 0.474 2020 R N 0.723 121.163 120.500 -0.099 0.000 2.105 2020 R HA -0.068 4.272 4.340 -0.001 0.000 0.239 2020 R C 2.334 178.572 176.300 -0.103 0.000 1.135 2020 R CA 1.494 57.455 56.100 -0.231 0.000 0.967 2020 R CB -1.192 29.085 30.300 -0.038 0.000 0.861 2020 R HN 0.437 nan 8.270 nan 0.000 0.442 2021 A N -0.166 122.661 122.820 0.012 0.000 1.873 2021 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 2021 A C 2.317 179.918 177.584 0.029 0.000 1.186 2021 A CA 1.679 53.733 52.037 0.028 0.000 0.616 2021 A CB -1.013 18.023 19.000 0.061 0.000 0.823 2021 A HN 0.402 nan 8.150 nan 0.000 0.442 2022 A N -0.575 122.283 122.820 0.064 0.000 1.908 2022 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 2022 A C 2.267 179.973 177.584 0.202 0.000 1.181 2022 A CA 1.871 53.950 52.037 0.070 0.000 0.627 2022 A CB -0.584 18.386 19.000 -0.050 0.000 0.818 2022 A HN 0.531 nan 8.150 nan 0.000 0.445 2023 M N -0.638 119.044 119.600 0.137 0.000 2.108 2023 M HA -0.231 4.249 4.480 -0.001 0.000 0.261 2023 M C 2.538 178.864 176.300 0.044 0.000 1.066 2023 M CA 1.556 56.894 55.300 0.064 0.000 1.107 2023 M CB -0.480 31.956 32.600 -0.273 0.000 1.356 2023 M HN 0.520 nan 8.290 nan 0.000 0.406 2024 A N -0.302 122.515 122.820 -0.004 0.000 1.940 2024 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 2024 A C 2.074 179.655 177.584 -0.006 0.000 1.176 2024 A CA 2.263 54.295 52.037 -0.009 0.000 0.631 2024 A CB -1.219 17.774 19.000 -0.012 0.000 0.814 2024 A HN 0.484 nan 8.150 nan 0.000 0.446 2025 T N -0.901 113.656 114.554 0.004 0.000 2.897 2025 T HA -0.114 4.235 4.350 -0.001 0.000 0.271 2025 T C 1.814 176.491 174.700 -0.038 0.000 1.084 2025 T CA 1.854 63.944 62.100 -0.015 0.000 1.123 2025 T CB -0.343 68.514 68.868 -0.019 0.000 0.865 2025 T HN 0.533 nan 8.240 nan 0.000 0.496 2026 T N 0.745 115.273 114.554 -0.044 0.000 3.067 2026 T HA 0.282 4.631 4.350 -0.001 0.000 0.261 2026 T C 2.185 176.825 174.700 -0.100 0.000 1.110 2026 T CA 0.668 62.692 62.100 -0.127 0.000 1.113 2026 T CB -0.335 68.368 68.868 -0.274 0.000 0.917 2026 T HN 0.386 nan 8.240 nan 0.000 0.499 2027 A N 2.159 124.948 122.820 -0.051 0.000 1.915 2027 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 2027 A C 1.792 179.353 177.584 -0.038 0.000 1.198 2027 A CA 2.199 54.215 52.037 -0.036 0.000 0.647 2027 A CB -0.722 18.264 19.000 -0.022 0.000 0.825 2027 A HN 0.696 nan 8.150 nan 0.000 0.456 2028 N N -0.946 117.730 118.700 -0.041 0.000 2.251 2028 N HA 0.280 5.019 4.740 -0.001 0.000 0.217 2028 N C -0.442 175.042 175.510 -0.043 0.000 1.124 2028 N CA 0.191 53.220 53.050 -0.036 0.000 0.843 2028 N CB 0.833 39.303 38.487 -0.028 0.000 1.024 2028 N HN 0.441 nan 8.380 nan 0.000 0.501 2029 V N -1.086 118.791 119.914 -0.062 0.000 2.483 2029 V HA 0.633 4.752 4.120 -0.001 0.000 0.295 2029 V C -2.362 173.693 176.094 -0.064 0.000 1.035 2029 V CA -2.292 59.968 62.300 -0.065 0.000 0.896 2029 V CB 1.671 33.441 31.823 -0.088 0.000 0.986 2029 V HN -0.088 nan 8.190 nan 0.000 0.447 2030 P HA 0.374 nan 4.420 nan 0.000 0.276 2030 P C -2.331 174.947 177.300 -0.037 0.000 1.261 2030 P CA -1.551 61.529 63.100 -0.033 0.000 0.800 2030 P CB 0.736 32.424 31.700 -0.020 0.000 1.066 2031 P HA -0.306 nan 4.420 nan 0.000 0.221 2031 P C 1.599 178.901 177.300 0.003 0.000 1.160 2031 P CA 2.932 66.029 63.100 -0.005 0.000 0.933 2031 P CB -0.682 31.025 31.700 0.012 0.000 0.793 2032 A N -1.060 121.764 122.820 0.007 0.000 2.042 2032 A HA -0.250 4.069 4.320 -0.001 0.000 0.222 2032 A C 1.799 179.394 177.584 0.019 0.000 1.167 2032 A CA 2.432 54.480 52.037 0.018 0.000 0.649 2032 A CB -1.159 17.848 19.000 0.012 0.000 0.809 2032 A HN 0.176 nan 8.150 nan 0.000 0.457 2033 D N -1.771 118.625 120.400 -0.007 0.000 2.423 2033 D HA 0.085 4.724 4.640 -0.001 0.000 0.208 2033 D C 1.714 177.985 176.300 -0.048 0.000 1.068 2033 D CA 0.329 54.318 54.000 -0.019 0.000 0.860 2033 D CB -0.048 40.731 40.800 -0.034 0.000 0.992 2033 D HN 0.403 nan 8.370 nan 0.000 0.504 2034 K N 0.100 120.446 120.400 -0.091 0.000 2.034 2034 K HA -0.231 4.088 4.320 -0.001 0.000 0.214 2034 K C 1.980 178.458 176.600 -0.204 0.000 1.051 2034 K CA 1.274 57.413 56.287 -0.246 0.000 0.931 2034 K CB -0.189 32.093 32.500 -0.363 0.000 0.715 2034 K HN 0.106 nan 8.250 nan 0.000 0.446 2035 Y N 1.710 121.945 120.300 -0.108 0.000 2.145 2035 Y HA -0.210 4.340 4.550 -0.001 0.000 0.286 2035 Y C 1.815 177.770 175.900 0.091 0.000 1.145 2035 Y CA 1.615 59.759 58.100 0.074 0.000 1.148 2035 Y CB -0.026 38.520 38.460 0.142 0.000 0.981 2035 Y HN -0.048 nan 8.280 nan 0.000 0.507 2036 K N -0.937 119.425 120.400 -0.063 0.000 2.057 2036 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 2036 K C 1.972 178.465 176.600 -0.177 0.000 1.049 2036 K CA 1.849 58.034 56.287 -0.169 0.000 0.931 2036 K CB -0.362 32.108 32.500 -0.049 0.000 0.714 2036 K HN 0.308 nan 8.250 nan 0.000 0.440 2037 T N 1.427 115.908 114.554 -0.122 0.000 2.652 2037 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 2037 T C 1.518 176.135 174.700 -0.138 0.000 1.039 2037 T CA 1.557 63.586 62.100 -0.117 0.000 1.153 2037 T CB -0.460 68.346 68.868 -0.103 0.000 0.863 2037 T HN 0.242 nan 8.240 nan 0.000 0.428 2038 F N 2.174 121.977 119.950 -0.244 0.000 2.069 2038 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 2038 F C 2.499 178.163 175.800 -0.226 0.000 1.113 2038 F CA 1.652 59.530 58.000 -0.203 0.000 1.214 2038 F CB -0.395 38.541 39.000 -0.106 0.000 0.978 2038 F HN 0.077 nan 8.300 nan 0.000 0.474 2039 E N 0.565 120.426 120.200 -0.565 0.000 2.070 2039 E HA -0.286 4.064 4.350 -0.001 0.000 0.197 2039 E C 2.325 178.677 176.600 -0.413 0.000 1.004 2039 E CA 1.417 57.448 56.400 -0.615 0.000 0.805 2039 E CB -0.523 28.805 29.700 -0.620 0.000 0.744 2039 E HN 0.523 nan 8.360 nan 0.000 0.451 2040 A N 1.183 123.818 122.820 -0.308 0.000 1.877 2040 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 2040 A C 2.415 179.871 177.584 -0.214 0.000 1.186 2040 A CA 2.307 54.217 52.037 -0.212 0.000 0.620 2040 A CB -0.759 18.147 19.000 -0.156 0.000 0.822 2040 A HN 0.363 nan 8.150 nan 0.000 0.443 2041 A N -1.545 121.133 122.820 -0.237 0.000 1.902 2041 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 2041 A C 2.048 179.523 177.584 -0.183 0.000 1.181 2041 A CA 1.703 53.630 52.037 -0.184 0.000 0.623 2041 A CB -0.673 18.235 19.000 -0.154 0.000 0.818 2041 A HN 0.624 nan 8.150 nan 0.000 0.443 2042 F N 1.328 120.943 119.950 -0.558 0.000 2.206 2042 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 2042 F C 2.446 178.054 175.800 -0.319 0.000 1.090 2042 F CA 1.927 59.611 58.000 -0.527 0.000 1.323 2042 F CB -0.806 37.593 39.000 -1.003 0.000 1.028 2042 F HN 0.199 nan 8.300 nan 0.000 0.492 2043 T N 0.149 114.502 114.554 -0.335 0.000 2.759 2043 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 2043 T C 2.208 176.742 174.700 -0.277 0.000 1.042 2043 T CA 1.538 63.450 62.100 -0.312 0.000 1.140 2043 T CB -0.605 68.153 68.868 -0.182 0.000 0.864 2043 T HN 0.091 nan 8.240 nan 0.000 0.455 2044 V N 2.297 122.084 119.914 -0.212 0.000 2.216 2044 V HA -0.201 3.919 4.120 -0.001 0.000 0.243 2044 V C 2.779 178.782 176.094 -0.152 0.000 1.044 2044 V CA 2.187 64.398 62.300 -0.149 0.000 0.995 2044 V CB -1.196 30.563 31.823 -0.107 0.000 0.633 2044 V HN 0.634 nan 8.190 nan 0.000 0.446 2045 S N -0.105 115.506 115.700 -0.148 0.000 2.402 2045 S HA -0.231 4.238 4.470 -0.001 0.000 0.233 2045 S C 2.000 176.509 174.600 -0.151 0.000 1.030 2045 S CA 1.746 59.885 58.200 -0.102 0.000 1.003 2045 S CB -0.694 62.493 63.200 -0.022 0.000 0.813 2045 S HN 0.488 nan 8.310 nan 0.000 0.477 2046 S N 2.322 117.799 115.700 -0.371 0.000 2.359 2046 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 2046 S C 1.915 176.457 174.600 -0.097 0.000 1.035 2046 S CA 1.414 59.391 58.200 -0.370 0.000 1.018 2046 S CB -0.327 62.366 63.200 -0.845 0.000 0.876 2046 S HN 0.615 nan 8.310 nan 0.000 0.448 2047 K N 0.843 121.175 120.400 -0.114 0.000 2.074 2047 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 2047 K C 2.419 179.020 176.600 0.001 0.000 1.048 2047 K CA 1.190 57.456 56.287 -0.033 0.000 0.926 2047 K CB -0.202 32.267 32.500 -0.052 0.000 0.713 2047 K HN 0.219 nan 8.250 nan 0.000 0.444 2048 R N 1.447 121.941 120.500 -0.011 0.000 2.080 2048 R HA -0.156 4.184 4.340 -0.001 0.000 0.236 2048 R C 1.801 178.123 176.300 0.037 0.000 1.137 2048 R CA 2.060 58.166 56.100 0.010 0.000 0.943 2048 R CB -0.268 30.036 30.300 0.007 0.000 0.846 2048 R HN 0.308 nan 8.270 nan 0.000 0.431 2049 N N 0.174 118.908 118.700 0.056 0.000 2.061 2049 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 2049 N C 1.778 177.343 175.510 0.092 0.000 1.030 2049 N CA 1.206 54.311 53.050 0.092 0.000 0.856 2049 N CB -0.163 38.415 38.487 0.151 0.000 1.023 2049 N HN 0.094 nan 8.380 nan 0.000 0.424 2050 L N 1.227 122.518 121.223 0.113 0.000 2.083 2050 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 2050 L C 2.213 179.118 176.870 0.059 0.000 1.083 2050 L CA 1.355 56.256 54.840 0.102 0.000 0.752 2050 L CB -0.715 41.434 42.059 0.150 0.000 0.899 2050 L HN 0.121 nan 8.230 nan 0.000 0.433 2051 A N -0.978 121.871 122.820 0.047 0.000 1.902 2051 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 2051 A C 1.973 179.574 177.584 0.028 0.000 1.181 2051 A CA 1.889 53.945 52.037 0.031 0.000 0.623 2051 A CB -0.849 18.164 19.000 0.022 0.000 0.818 2051 A HN 0.479 nan 8.150 nan 0.000 0.443 2052 D N 0.011 120.431 120.400 0.032 0.000 2.123 2052 D HA -0.040 4.600 4.640 -0.001 0.000 0.196 2052 D C 2.199 178.515 176.300 0.026 0.000 0.992 2052 D CA 1.559 55.576 54.000 0.029 0.000 0.833 2052 D CB -0.250 40.571 40.800 0.036 0.000 0.954 2052 D HN 0.438 nan 8.370 nan 0.000 0.455 2053 A N 0.214 123.052 122.820 0.029 0.000 1.877 2053 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 2053 A C 2.408 180.001 177.584 0.014 0.000 1.186 2053 A CA 1.204 53.252 52.037 0.019 0.000 0.620 2053 A CB -0.850 18.158 19.000 0.015 0.000 0.822 2053 A HN 0.144 nan 8.150 nan 0.000 0.443 2054 V N 0.991 120.916 119.914 0.017 0.000 2.453 2054 V HA -0.262 3.857 4.120 -0.001 0.000 0.252 2054 V C 2.778 178.878 176.094 0.011 0.000 1.068 2054 V CA 2.462 64.770 62.300 0.014 0.000 1.070 2054 V CB -0.780 31.053 31.823 0.017 0.000 0.664 2054 V HN 0.824 nan 8.190 nan 0.000 0.461 2055 S N -1.814 113.894 115.700 0.012 0.000 2.497 2055 S HA 0.101 4.571 4.470 -0.001 0.000 0.218 2055 S C 1.716 176.322 174.600 0.010 0.000 1.023 2055 S CA -0.236 57.971 58.200 0.010 0.000 0.913 2055 S CB 0.105 63.311 63.200 0.011 0.000 0.800 2055 S HN 0.465 nan 8.310 nan 0.000 0.505 2056 K N 1.627 122.034 120.400 0.011 0.000 2.276 2056 K HA 0.434 4.754 4.320 -0.001 0.000 0.198 2056 K C 0.414 177.019 176.600 0.008 0.000 1.052 2056 K CA 0.844 57.137 56.287 0.010 0.000 0.984 2056 K CB 0.476 32.984 32.500 0.014 0.000 0.836 2056 K HN 0.393 nan 8.250 nan 0.000 0.490 2057 A N 2.413 125.237 122.820 0.006 0.000 3.307 2057 A HA 0.266 4.585 4.320 -0.001 0.000 0.289 2057 A C -2.212 175.371 177.584 -0.001 0.000 1.138 2057 A CA -0.856 51.182 52.037 0.002 0.000 0.860 2057 A CB 0.753 19.753 19.000 0.001 0.000 1.318 2057 A HN -0.153 nan 8.150 nan 0.000 0.551 2058 P HA -0.273 nan 4.420 nan 0.000 0.216 2058 P C 0.997 178.293 177.300 -0.007 0.000 1.150 2058 P CA 1.747 64.846 63.100 -0.002 0.000 0.843 2058 P CB 0.198 31.898 31.700 0.000 0.000 0.787 2059 Q N -0.147 119.648 119.800 -0.009 0.000 2.234 2059 Q HA -0.116 4.224 4.340 -0.001 0.000 0.206 2059 Q C 2.117 178.104 176.000 -0.022 0.000 0.980 2059 Q CA 0.941 56.736 55.803 -0.013 0.000 0.869 2059 Q CB -1.704 27.026 28.738 -0.013 0.000 0.912 2059 Q HN 0.257 nan 8.270 nan 0.000 0.436 2060 L N -0.344 120.865 121.223 -0.023 0.000 2.313 2060 L HA 0.012 4.351 4.340 -0.001 0.000 0.214 2060 L C 1.651 178.491 176.870 -0.050 0.000 1.119 2060 L CA 0.748 55.566 54.840 -0.037 0.000 0.809 2060 L CB -0.105 41.936 42.059 -0.030 0.000 0.933 2060 L HN 0.076 nan 8.230 nan 0.000 0.449 2061 V N 1.773 121.666 119.914 -0.034 0.000 2.233 2061 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 2061 V C -0.086 175.980 176.094 -0.047 0.000 1.050 2061 V CA 2.447 64.726 62.300 -0.034 0.000 1.010 2061 V CB -2.045 29.773 31.823 -0.008 0.000 0.637 2061 V HN 0.423 nan 8.190 nan 0.000 0.444 2062 P HA -0.191 nan 4.420 nan 0.000 0.218 2062 P C 1.391 178.659 177.300 -0.053 0.000 1.148 2062 P CA 1.602 64.685 63.100 -0.029 0.000 0.822 2062 P CB -0.039 31.651 31.700 -0.017 0.000 0.784 2063 K N -0.838 119.520 120.400 -0.070 0.000 2.025 2063 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 2063 K C 2.223 178.731 176.600 -0.153 0.000 1.049 2063 K CA 0.859 57.090 56.287 -0.094 0.000 0.933 2063 K CB -0.685 31.762 32.500 -0.088 0.000 0.714 2063 K HN 0.025 nan 8.250 nan 0.000 0.438 2064 L N 1.839 122.945 121.223 -0.196 0.000 2.042 2064 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 2064 L C 1.925 178.525 176.870 -0.451 0.000 1.076 2064 L CA 1.816 56.430 54.840 -0.377 0.000 0.749 2064 L CB -0.693 41.150 42.059 -0.359 0.000 0.893 2064 L HN 0.185 nan 8.230 nan 0.000 0.432 2065 D N -1.240 119.042 120.400 -0.196 0.000 2.178 2065 D HA -0.203 4.437 4.640 -0.001 0.000 0.201 2065 D C 2.084 178.399 176.300 0.025 0.000 0.980 2065 D CA 0.842 54.831 54.000 -0.018 0.000 0.842 2065 D CB 0.154 40.977 40.800 0.038 0.000 0.948 2065 D HN 0.191 nan 8.370 nan 0.000 0.472 2066 E N -0.093 120.082 120.200 -0.042 0.000 2.047 2066 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 2066 E C 2.430 179.009 176.600 -0.035 0.000 0.987 2066 E CA 1.315 57.701 56.400 -0.023 0.000 0.799 2066 E CB -0.355 29.315 29.700 -0.051 0.000 0.752 2066 E HN 0.393 nan 8.360 nan 0.000 0.449 2067 V N -1.226 118.606 119.914 -0.136 0.000 2.407 2067 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 2067 V C 2.217 178.322 176.094 0.018 0.000 1.055 2067 V CA 1.501 63.680 62.300 -0.202 0.000 1.049 2067 V CB -1.339 30.210 31.823 -0.458 0.000 0.662 2067 V HN 0.241 nan 8.190 nan 0.000 0.455 2068 Y N 0.908 121.278 120.300 0.117 0.000 2.145 2068 Y HA -0.162 4.388 4.550 -0.001 0.000 0.286 2068 Y C 3.033 179.088 175.900 0.260 0.000 1.145 2068 Y CA 1.309 59.592 58.100 0.305 0.000 1.148 2068 Y CB -0.388 38.334 38.460 0.437 0.000 0.981 2068 Y HN 0.303 nan 8.280 nan 0.000 0.507 2069 N N 0.499 119.430 118.700 0.385 0.000 2.069 2069 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 2069 N C 1.950 177.563 175.510 0.172 0.000 1.031 2069 N CA 1.377 54.600 53.050 0.289 0.000 0.852 2069 N CB -0.560 38.035 38.487 0.179 0.000 1.018 2069 N HN 0.359 nan 8.380 nan 0.000 0.423 2070 A N 1.054 123.917 122.820 0.073 0.000 1.873 2070 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 2070 A C 2.411 179.947 177.584 -0.082 0.000 1.193 2070 A CA 2.355 54.390 52.037 -0.003 0.000 0.629 2070 A CB -0.965 18.020 19.000 -0.024 0.000 0.826 2070 A HN 0.363 nan 8.150 nan 0.000 0.447 2071 A N -1.658 121.046 122.820 -0.194 0.000 1.873 2071 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 2071 A C 2.111 179.475 177.584 -0.367 0.000 1.186 2071 A CA 1.608 53.276 52.037 -0.614 0.000 0.616 2071 A CB -0.819 17.278 19.000 -1.505 0.000 0.823 2071 A HN 0.563 nan 8.150 nan 0.000 0.442 2072 Y N 0.738 121.085 120.300 0.078 0.000 2.242 2072 Y HA -0.147 4.402 4.550 -0.001 0.000 0.291 2072 Y C 2.499 178.506 175.900 0.178 0.000 1.137 2072 Y CA 1.418 59.716 58.100 0.330 0.000 1.181 2072 Y CB -0.344 38.318 38.460 0.336 0.000 0.989 2072 Y HN 0.320 nan 8.280 nan 0.000 0.527 2073 N N -0.311 118.538 118.700 0.249 0.000 2.216 2073 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 2073 N C 2.020 177.602 175.510 0.120 0.000 1.017 2073 N CA 1.158 54.313 53.050 0.175 0.000 0.861 2073 N CB -0.457 38.123 38.487 0.157 0.000 0.986 2073 N HN 0.353 nan 8.380 nan 0.000 0.428 2074 A N 1.145 123.940 122.820 -0.040 0.000 1.877 2074 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 2074 A C 2.357 179.911 177.584 -0.049 0.000 1.186 2074 A CA 1.957 53.880 52.037 -0.191 0.000 0.620 2074 A CB -0.760 17.858 19.000 -0.637 0.000 0.822 2074 A HN 0.313 nan 8.150 nan 0.000 0.443 2075 A N -0.190 122.638 122.820 0.013 0.000 1.930 2075 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 2075 A C 1.792 179.361 177.584 -0.026 0.000 1.175 2075 A CA 2.008 54.029 52.037 -0.026 0.000 0.627 2075 A CB -0.657 18.325 19.000 -0.030 0.000 0.815 2075 A HN 0.559 nan 8.150 nan 0.000 0.443 2076 D N -0.881 119.546 120.400 0.045 0.000 2.149 2076 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 2076 D C 1.503 177.707 176.300 -0.160 0.000 0.990 2076 D CA 1.375 55.349 54.000 -0.044 0.000 0.839 2076 D CB -0.242 40.517 40.800 -0.069 0.000 0.948 2076 D HN 0.591 nan 8.370 nan 0.000 0.460 2077 H N -0.833 118.242 119.070 0.008 0.000 2.529 2077 H HA 0.468 5.023 4.556 -0.001 0.000 0.277 2077 H C 0.188 175.508 175.328 -0.013 0.000 1.004 2077 H CA 0.316 56.362 56.048 -0.002 0.000 1.167 2077 H CB 0.200 29.956 29.762 -0.010 0.000 1.445 2077 H HN 0.120 nan 8.280 nan 0.000 0.554 2078 A N 0.944 123.799 122.820 0.057 0.000 2.282 2078 A HA 0.651 4.970 4.320 -0.001 0.000 0.319 2078 A C 0.292 177.881 177.584 0.008 0.000 1.121 2078 A CA -0.261 51.791 52.037 0.025 0.000 0.836 2078 A CB 0.604 19.600 19.000 -0.006 0.000 1.146 2078 A HN 0.292 nan 8.150 nan 0.000 0.494 2079 A N 2.138 124.967 122.820 0.015 0.000 2.462 2079 A HA 0.498 4.817 4.320 -0.001 0.000 0.243 2079 A C -1.331 176.256 177.584 0.004 0.000 1.076 2079 A CA -0.880 51.166 52.037 0.014 0.000 0.773 2079 A CB -0.490 18.522 19.000 0.020 0.000 1.010 2079 A HN 0.595 nan 8.150 nan 0.000 0.493 2080 P HA -0.307 nan 4.420 nan 0.000 0.219 2080 P C 1.093 178.407 177.300 0.024 0.000 1.158 2080 P CA 2.311 65.422 63.100 0.018 0.000 0.895 2080 P CB -0.028 31.692 31.700 0.033 0.000 0.792 2081 E N -1.099 119.117 120.200 0.027 0.000 2.209 2081 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 2081 E C 0.962 177.587 176.600 0.041 0.000 0.993 2081 E CA 1.267 57.688 56.400 0.036 0.000 0.819 2081 E CB -0.732 28.986 29.700 0.030 0.000 0.745 2081 E HN 0.353 nan 8.360 nan 0.000 0.477 2082 D N 0.708 121.122 120.400 0.024 0.000 2.389 2082 D HA 0.048 4.687 4.640 -0.001 0.000 0.206 2082 D C 1.358 177.655 176.300 -0.005 0.000 1.055 2082 D CA 0.029 54.042 54.000 0.023 0.000 0.856 2082 D CB 0.131 40.943 40.800 0.020 0.000 0.957 2082 D HN 0.145 nan 8.370 nan 0.000 0.509 2083 K N 0.661 121.020 120.400 -0.069 0.000 2.015 2083 K HA -0.241 4.079 4.320 -0.001 0.000 0.216 2083 K C 2.078 178.555 176.600 -0.206 0.000 1.052 2083 K CA 1.380 57.516 56.287 -0.252 0.000 0.937 2083 K CB -0.393 31.792 32.500 -0.525 0.000 0.719 2083 K HN 0.121 nan 8.250 nan 0.000 0.446 2084 Y N 2.010 122.221 120.300 -0.148 0.000 2.097 2084 Y HA -0.275 4.274 4.550 -0.001 0.000 0.282 2084 Y C 2.387 178.295 175.900 0.014 0.000 1.152 2084 Y CA 1.918 60.041 58.100 0.039 0.000 1.136 2084 Y CB -0.361 38.144 38.460 0.074 0.000 0.975 2084 Y HN 0.176 nan 8.280 nan 0.000 0.498 2085 E N -0.230 119.934 120.200 -0.060 0.000 2.110 2085 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 2085 E C 2.258 178.825 176.600 -0.055 0.000 0.988 2085 E CA 1.020 57.338 56.400 -0.135 0.000 0.804 2085 E CB -0.306 29.384 29.700 -0.017 0.000 0.745 2085 E HN 0.554 nan 8.360 nan 0.000 0.458 2086 A N 0.649 123.479 122.820 0.016 0.000 1.902 2086 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 2086 A C 1.964 179.642 177.584 0.158 0.000 1.181 2086 A CA 1.321 53.420 52.037 0.103 0.000 0.623 2086 A CB -0.838 18.183 19.000 0.036 0.000 0.818 2086 A HN 0.484 nan 8.150 nan 0.000 0.443 2087 F N 0.577 120.495 119.950 -0.053 0.000 2.060 2087 F HA -0.133 4.394 4.527 -0.001 0.000 0.295 2087 F C 2.342 178.121 175.800 -0.035 0.000 1.120 2087 F CA 1.907 59.900 58.000 -0.012 0.000 1.205 2087 F CB -0.567 38.465 39.000 0.054 0.000 0.986 2087 F HN 0.023 nan 8.300 nan 0.000 0.470 2088 V N 0.644 120.642 119.914 0.140 0.000 2.252 2088 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 2088 V C 2.420 178.587 176.094 0.121 0.000 1.056 2088 V CA 1.973 64.341 62.300 0.114 0.000 1.022 2088 V CB -0.969 30.660 31.823 -0.322 0.000 0.641 2088 V HN 0.469 nan 8.190 nan 0.000 0.445 2089 L N -0.035 121.192 121.223 0.006 0.000 1.990 2089 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 2089 L C 2.325 179.121 176.870 -0.124 0.000 1.072 2089 L CA 2.316 57.118 54.840 -0.062 0.000 0.755 2089 L CB -1.016 40.985 42.059 -0.096 0.000 0.889 2089 L HN 0.447 nan 8.230 nan 0.000 0.432 2090 H N -2.200 116.822 119.070 -0.079 0.000 2.457 2090 H HA -0.114 4.441 4.556 -0.001 0.000 0.294 2090 H C 1.712 176.929 175.328 -0.185 0.000 1.064 2090 H CA 1.943 57.919 56.048 -0.121 0.000 1.330 2090 H CB -0.266 29.417 29.762 -0.132 0.000 1.395 2090 H HN 0.445 nan 8.280 nan 0.000 0.541 2091 F N 1.073 120.849 119.950 -0.291 0.000 2.128 2091 F HA -0.201 4.325 4.527 -0.001 0.000 0.295 2091 F C 2.609 178.166 175.800 -0.405 0.000 1.100 2091 F CA 1.288 59.014 58.000 -0.457 0.000 1.260 2091 F CB -0.345 38.209 39.000 -0.743 0.000 1.009 2091 F HN 0.168 nan 8.300 nan 0.000 0.476 2092 S N -0.443 115.185 115.700 -0.120 0.000 2.399 2092 S HA -0.208 4.261 4.470 -0.001 0.000 0.231 2092 S C 1.802 176.314 174.600 -0.146 0.000 1.022 2092 S CA 1.468 59.629 58.200 -0.065 0.000 0.983 2092 S CB -0.760 62.539 63.200 0.165 0.000 0.803 2092 S HN 0.616 nan 8.310 nan 0.000 0.480 2093 E N 1.629 121.736 120.200 -0.156 0.000 2.046 2093 E HA 0.058 4.407 4.350 -0.001 0.000 0.190 2093 E C 2.555 179.050 176.600 -0.176 0.000 0.982 2093 E CA 0.849 57.163 56.400 -0.143 0.000 0.800 2093 E CB -0.435 29.184 29.700 -0.135 0.000 0.756 2093 E HN 0.672 nan 8.360 nan 0.000 0.449 2094 A N 1.390 124.073 122.820 -0.229 0.000 1.940 2094 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 2094 A C 2.168 179.570 177.584 -0.302 0.000 1.176 2094 A CA 1.139 53.030 52.037 -0.243 0.000 0.631 2094 A CB -0.530 18.309 19.000 -0.269 0.000 0.814 2094 A HN 0.202 nan 8.150 nan 0.000 0.446 2095 L N -0.526 120.433 121.223 -0.440 0.000 2.093 2095 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 2095 L C 2.440 179.188 176.870 -0.204 0.000 1.085 2095 L CA 1.791 56.395 54.840 -0.394 0.000 0.755 2095 L CB -0.488 41.265 42.059 -0.510 0.000 0.904 2095 L HN 0.335 nan 8.230 nan 0.000 0.435 2096 R N -0.783 119.621 120.500 -0.159 0.000 2.096 2096 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 2096 R C 2.273 178.523 176.300 -0.082 0.000 1.127 2096 R CA 1.735 57.781 56.100 -0.090 0.000 0.968 2096 R CB -0.352 29.909 30.300 -0.065 0.000 0.861 2096 R HN 0.386 nan 8.270 nan 0.000 0.440 2097 I N 0.138 120.649 120.570 -0.099 0.000 2.142 2097 I HA -0.284 3.886 4.170 -0.001 0.000 0.240 2097 I C 1.962 178.031 176.117 -0.080 0.000 1.078 2097 I CA 1.061 62.313 61.300 -0.079 0.000 1.343 2097 I CB -0.157 37.794 38.000 -0.082 0.000 1.046 2097 I HN 0.093 nan 8.210 nan 0.000 0.405 2098 I N 1.040 121.546 120.570 -0.107 0.000 2.335 2098 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 2098 I C 2.437 178.509 176.117 -0.075 0.000 1.129 2098 I CA 1.480 62.720 61.300 -0.099 0.000 1.402 2098 I CB -0.578 37.339 38.000 -0.138 0.000 1.069 2098 I HN 0.149 nan 8.210 nan 0.000 0.424 2099 A N -0.561 122.216 122.820 -0.072 0.000 2.167 2099 A HA 0.339 4.658 4.320 -0.001 0.000 0.214 2099 A C 1.933 179.497 177.584 -0.034 0.000 1.151 2099 A CA 0.788 52.797 52.037 -0.046 0.000 0.735 2099 A CB -0.847 18.130 19.000 -0.038 0.000 0.802 2099 A HN 0.622 nan 8.150 nan 0.000 0.467 2100 G N -1.272 107.506 108.800 -0.038 0.000 2.137 2100 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.237 2100 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.237 2100 G C 0.275 175.162 174.900 -0.022 0.000 1.002 2100 G CA 0.378 45.461 45.100 -0.028 0.000 0.702 2100 G HN 0.564 nan 8.290 nan 0.000 0.515 2101 T N 2.471 117.010 114.554 -0.025 0.000 2.779 2101 T HA 0.419 4.768 4.350 -0.001 0.000 0.296 2101 T C 0.053 174.744 174.700 -0.016 0.000 0.938 2101 T CA -0.193 61.896 62.100 -0.017 0.000 1.119 2101 T CB 1.785 70.642 68.868 -0.018 0.000 0.891 2101 T HN 0.225 nan 8.240 nan 0.000 0.526 2102 P HA -0.072 nan 4.420 nan 0.000 0.216 2102 P C 0.184 177.482 177.300 -0.003 0.000 1.153 2102 P CA 0.978 64.073 63.100 -0.008 0.000 0.848 2102 P CB 0.418 32.114 31.700 -0.005 0.000 0.787 2103 E N 0.883 121.084 120.200 0.001 0.000 1.936 2103 E HA 0.101 4.451 4.350 -0.001 0.000 0.267 2103 E C 0.958 177.564 176.600 0.011 0.000 1.076 2103 E CA -0.164 56.243 56.400 0.012 0.000 0.870 2103 E CB 1.422 31.130 29.700 0.014 0.000 1.093 2103 E HN 0.045 nan 8.360 nan 0.000 0.411 2104 V N 1.841 121.765 119.914 0.016 0.000 3.406 2104 V HA -0.078 4.042 4.120 -0.001 0.000 0.263 2104 V C 1.422 177.531 176.094 0.025 0.000 1.172 2104 V CA 1.234 63.536 62.300 0.003 0.000 1.140 2104 V CB -0.289 31.526 31.823 -0.014 0.000 0.784 2104 V HN 0.542 nan 8.190 nan 0.000 0.467 2105 H N 0.863 119.907 119.070 -0.042 0.000 2.283 2105 H HA 0.715 5.270 4.556 -0.001 0.000 0.320 2105 H C 0.865 176.174 175.328 -0.032 0.000 1.074 2105 H CA 1.337 57.358 56.048 -0.045 0.000 1.476 2105 H CB 0.668 30.404 29.762 -0.043 0.000 1.465 2105 H HN 0.687 nan 8.280 nan 0.000 0.573 2106 A N -0.935 121.868 122.820 -0.028 0.000 2.552 2106 A HA 0.578 4.898 4.320 -0.001 0.000 0.308 2106 A C -1.524 176.063 177.584 0.005 0.000 1.114 2106 A CA -0.013 51.974 52.037 -0.084 0.000 0.610 2106 A CB 0.449 19.326 19.000 -0.204 0.000 1.402 2106 A HN 0.220 nan 8.150 nan 0.000 0.563 2107 V N 0.000 119.910 119.914 -0.007 0.000 2.409 2107 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 2107 V CA 0.000 62.305 62.300 0.008 0.000 1.235 2107 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2107 V HN 0.000 nan 8.190 nan 0.000 0.556