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 1s5l_1_e DATA FIRST_RESID 2008 DATA SEQUENCE PFSDIITSVR YWVIHSITIP ALFIAGWLFV STGLAYDVFG TPRPDSYYAQ DATA SEQUENCE EQRSIPLVTD RFEAKQQVET FLEQLK 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 2008 P HA 0.000 nan 4.420 nan 0.000 0.000 2008 P C 0.000 177.380 177.300 0.134 0.000 0.000 2008 P CA 0.000 63.092 63.100 -0.013 0.000 0.000 2008 P CB 0.000 31.676 31.700 -0.040 0.000 0.000 2009 F N 0.412 120.339 119.950 -0.038 0.000 2.987 2009 F HA -0.273 4.253 4.527 -0.001 0.000 0.309 2009 F C 0.794 176.576 175.800 -0.030 0.000 0.724 2009 F CA 1.427 59.411 58.000 -0.028 0.000 1.079 2009 F CB -2.282 36.703 39.000 -0.025 0.000 1.432 2009 F HN 0.218 nan 8.300 nan 0.000 0.351 2010 S N -0.796 114.954 115.700 0.083 0.000 4.059 2010 S HA -0.149 4.320 4.470 -0.002 0.000 0.332 2010 S C 0.874 175.479 174.600 0.008 0.000 1.053 2010 S CA 0.512 58.730 58.200 0.030 0.000 0.932 2010 S CB -1.092 62.144 63.200 0.059 0.000 0.849 2010 S HN 0.479 nan 8.310 nan 0.000 0.511 2011 D N 1.530 121.917 120.400 -0.022 0.000 2.092 2011 D HA 0.102 4.741 4.640 -0.002 0.000 0.203 2011 D C 1.911 178.138 176.300 -0.121 0.000 0.978 2011 D CA 1.561 55.533 54.000 -0.046 0.000 0.861 2011 D CB -0.258 40.513 40.800 -0.048 0.000 1.005 2011 D HN 0.652 nan 8.370 nan 0.000 0.450 2012 I N 0.978 121.392 120.570 -0.259 0.000 3.428 2012 I HA -0.030 4.139 4.170 -0.002 0.000 0.286 2012 I C 1.936 177.846 176.117 -0.345 0.000 1.287 2012 I CA 0.074 61.191 61.300 -0.305 0.000 1.396 2012 I CB -0.011 37.736 38.000 -0.422 0.000 1.062 2012 I HN -0.051 nan 8.210 nan 0.000 0.471 2013 I N 0.711 121.062 120.570 -0.365 0.000 2.479 2013 I HA -0.310 3.859 4.170 -0.002 0.000 0.258 2013 I C 2.069 178.220 176.117 0.056 0.000 1.165 2013 I CA 1.500 62.695 61.300 -0.175 0.000 1.422 2013 I CB -0.564 37.375 38.000 -0.101 0.000 1.087 2013 I HN 0.287 nan 8.210 nan 0.000 0.441 2014 T N -0.813 113.782 114.554 0.068 0.000 3.046 2014 T HA 0.038 4.387 4.350 -0.002 0.000 0.242 2014 T C 1.080 175.909 174.700 0.215 0.000 1.018 2014 T CA 0.482 62.681 62.100 0.165 0.000 1.131 2014 T CB -0.099 68.839 68.868 0.117 0.000 0.904 2014 T HN 0.479 nan 8.240 nan 0.000 0.459 2015 S N 1.179 116.972 115.700 0.155 0.000 2.563 2015 S HA 0.111 4.580 4.470 -0.002 0.000 0.269 2015 S C 1.357 176.126 174.600 0.281 0.000 1.364 2015 S CA -0.575 57.730 58.200 0.174 0.000 1.010 2015 S CB 0.617 63.888 63.200 0.119 0.000 0.877 2015 S HN -0.005 nan 8.310 nan 0.000 0.549 2016 V N 1.898 121.961 119.914 0.248 0.000 2.725 2016 V HA 0.005 4.124 4.120 -0.002 0.000 0.247 2016 V C 2.841 179.083 176.094 0.248 0.000 1.058 2016 V CA 1.623 64.103 62.300 0.300 0.000 1.080 2016 V CB -0.817 31.116 31.823 0.183 0.000 0.713 2016 V HN 0.968 nan 8.190 nan 0.000 0.465 2017 R N -0.693 119.909 120.500 0.171 0.000 2.103 2017 R HA -0.262 4.077 4.340 -0.002 0.000 0.242 2017 R C 2.344 178.731 176.300 0.146 0.000 1.142 2017 R CA 2.446 58.622 56.100 0.126 0.000 0.960 2017 R CB -0.586 29.770 30.300 0.093 0.000 0.858 2017 R HN 0.592 nan 8.270 nan 0.000 0.439 2018 Y N -0.072 120.247 120.300 0.032 0.000 2.114 2018 Y HA -0.267 4.282 4.550 -0.002 0.000 0.282 2018 Y C 1.636 177.574 175.900 0.062 0.000 1.165 2018 Y CA 1.774 59.877 58.100 0.004 0.000 1.148 2018 Y CB -0.885 37.484 38.460 -0.151 0.000 0.972 2018 Y HN 0.148 nan 8.280 nan 0.000 0.504 2019 W N -0.632 120.601 121.300 -0.111 0.000 2.379 2019 W HA -0.159 4.500 4.660 -0.002 0.000 0.307 2019 W C 2.543 179.001 176.519 -0.101 0.000 1.200 2019 W CA 1.701 58.931 57.345 -0.192 0.000 1.297 2019 W CB -0.644 28.770 29.460 -0.076 0.000 1.140 2019 W HN -0.193 nan 8.180 nan 0.000 0.507 2020 V N 0.539 120.572 119.914 0.198 0.000 2.427 2020 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 2020 V C 1.793 177.891 176.094 0.006 0.000 1.051 2020 V CA 1.684 64.042 62.300 0.095 0.000 1.048 2020 V CB -0.728 31.143 31.823 0.079 0.000 0.666 2020 V HN 0.227 nan 8.190 nan 0.000 0.456 2021 I N -1.091 119.434 120.570 -0.075 0.000 2.928 2021 I HA -0.156 4.013 4.170 -0.002 0.000 0.266 2021 I C 2.116 178.026 176.117 -0.345 0.000 1.234 2021 I CA 1.313 62.489 61.300 -0.206 0.000 1.483 2021 I CB 0.031 37.877 38.000 -0.256 0.000 1.097 2021 I HN 0.413 nan 8.210 nan 0.000 0.455 2022 H N -1.145 117.901 119.070 -0.040 0.000 2.557 2022 H HA 0.031 4.586 4.556 -0.001 0.000 0.281 2022 H C 2.425 177.758 175.328 0.007 0.000 0.990 2022 H CA 0.913 56.931 56.048 -0.051 0.000 1.278 2022 H CB 0.108 29.757 29.762 -0.189 0.000 1.451 2022 H HN 0.297 nan 8.280 nan 0.000 0.516 2023 S N 0.787 116.573 115.700 0.143 0.000 2.423 2023 S HA -0.194 4.275 4.470 -0.002 0.000 0.238 2023 S C 1.717 176.371 174.600 0.090 0.000 1.028 2023 S CA 1.611 59.895 58.200 0.140 0.000 1.000 2023 S CB -0.423 62.849 63.200 0.120 0.000 0.797 2023 S HN 0.425 nan 8.310 nan 0.000 0.487 2024 I N 0.480 121.085 120.570 0.059 0.000 3.941 2024 I HA 0.065 4.234 4.170 -0.002 0.000 0.321 2024 I C 2.034 178.177 176.117 0.045 0.000 1.284 2024 I CA 0.413 61.736 61.300 0.039 0.000 1.226 2024 I CB 0.050 38.059 38.000 0.015 0.000 1.045 2024 I HN 0.264 nan 8.210 nan 0.000 0.420 2025 T N 1.737 116.325 114.554 0.058 0.000 2.904 2025 T HA 0.034 4.383 4.350 -0.002 0.000 0.243 2025 T C 1.985 176.758 174.700 0.122 0.000 1.024 2025 T CA 1.195 63.341 62.100 0.077 0.000 1.158 2025 T CB -0.114 68.801 68.868 0.079 0.000 0.867 2025 T HN 0.346 nan 8.240 nan 0.000 0.429 2026 I N 1.013 121.678 120.570 0.158 0.000 2.163 2026 I HA -0.021 4.148 4.170 -0.002 0.000 0.243 2026 I C -1.092 175.139 176.117 0.190 0.000 1.085 2026 I CA 1.214 62.603 61.300 0.149 0.000 1.347 2026 I CB -1.927 36.144 38.000 0.119 0.000 1.044 2026 I HN 0.120 nan 8.210 nan 0.000 0.408 2027 P HA 0.042 nan 4.420 nan 0.000 0.239 2027 P C 1.009 178.398 177.300 0.147 0.000 1.184 2027 P CA 1.225 64.452 63.100 0.212 0.000 0.760 2027 P CB 0.064 31.840 31.700 0.128 0.000 0.884 2028 A N -1.397 121.498 122.820 0.126 0.000 2.195 2028 A HA 0.114 4.433 4.320 -0.002 0.000 0.210 2028 A C 1.758 179.411 177.584 0.114 0.000 1.165 2028 A CA 0.655 52.746 52.037 0.091 0.000 0.806 2028 A CB -0.826 18.213 19.000 0.066 0.000 0.847 2028 A HN 0.150 nan 8.150 nan 0.000 0.482 2029 L N -2.580 118.734 121.223 0.152 0.000 2.388 2029 L HA 0.196 4.535 4.340 -0.002 0.000 0.209 2029 L C 2.194 179.206 176.870 0.237 0.000 1.061 2029 L CA 0.412 55.339 54.840 0.145 0.000 0.834 2029 L CB -0.463 41.658 42.059 0.104 0.000 1.029 2029 L HN 0.504 nan 8.230 nan 0.000 0.473 2030 F N 0.809 120.804 119.950 0.076 0.000 2.120 2030 F HA -0.316 4.211 4.527 -0.001 0.000 0.300 2030 F C 2.273 178.166 175.800 0.155 0.000 1.095 2030 F CA 1.097 59.162 58.000 0.107 0.000 1.249 2030 F CB 0.324 39.380 39.000 0.093 0.000 0.995 2030 F HN -0.018 nan 8.300 nan 0.000 0.480 2031 I N 0.633 121.360 120.570 0.262 0.000 2.339 2031 I HA -0.126 4.043 4.170 -0.002 0.000 0.245 2031 I C 2.917 179.155 176.117 0.202 0.000 1.096 2031 I CA 1.252 62.625 61.300 0.121 0.000 1.408 2031 I CB -2.112 35.864 38.000 -0.039 0.000 1.092 2031 I HN 0.112 nan 8.210 nan 0.000 0.423 2032 A N 1.263 124.183 122.820 0.165 0.000 1.971 2032 A HA -0.212 4.107 4.320 -0.002 0.000 0.222 2032 A C 2.458 180.169 177.584 0.211 0.000 1.182 2032 A CA 2.302 54.433 52.037 0.156 0.000 0.649 2032 A CB -1.405 17.663 19.000 0.113 0.000 0.818 2032 A HN 0.460 nan 8.150 nan 0.000 0.458 2033 G N -1.826 107.110 108.800 0.226 0.000 2.404 2033 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.214 2033 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.214 2033 G C 1.424 176.533 174.900 0.349 0.000 1.189 2033 G CA 0.860 46.092 45.100 0.220 0.000 0.789 2033 G HN 0.624 nan 8.290 nan 0.000 0.533 2034 W N 1.440 122.844 121.300 0.173 0.000 2.305 2034 W HA -0.099 4.560 4.660 -0.001 0.000 0.308 2034 W C 2.069 178.664 176.519 0.127 0.000 1.226 2034 W CA 1.258 58.689 57.345 0.144 0.000 1.253 2034 W CB -0.564 28.949 29.460 0.088 0.000 1.146 2034 W HN 0.190 nan 8.180 nan 0.000 0.507 2035 L N -0.441 121.081 121.223 0.499 0.000 2.376 2035 L HA -0.192 4.147 4.340 -0.002 0.000 0.219 2035 L C 2.423 179.453 176.870 0.266 0.000 1.133 2035 L CA 0.734 55.782 54.840 0.346 0.000 0.816 2035 L CB -1.019 41.166 42.059 0.210 0.000 0.933 2035 L HN -0.160 nan 8.230 nan 0.000 0.449 2036 F N 0.075 120.096 119.950 0.118 0.000 2.234 2036 F HA -0.174 4.351 4.527 -0.002 0.000 0.299 2036 F C 2.062 177.864 175.800 0.005 0.000 1.087 2036 F CA 1.343 59.367 58.000 0.041 0.000 1.340 2036 F CB 0.069 39.083 39.000 0.023 0.000 1.031 2036 F HN -0.223 nan 8.300 nan 0.000 0.500 2037 V N -1.568 118.429 119.914 0.138 0.000 2.426 2037 V HA -0.155 3.964 4.120 -0.002 0.000 0.242 2037 V C 2.451 178.557 176.094 0.020 0.000 1.036 2037 V CA 1.542 63.835 62.300 -0.013 0.000 1.044 2037 V CB -0.667 31.116 31.823 -0.068 0.000 0.688 2037 V HN 0.380 nan 8.190 nan 0.000 0.462 2038 S N 0.216 115.983 115.700 0.113 0.000 2.382 2038 S HA -0.209 4.260 4.470 -0.002 0.000 0.228 2038 S C 2.037 176.708 174.600 0.119 0.000 1.027 2038 S CA 2.355 60.654 58.200 0.166 0.000 0.991 2038 S CB -0.379 63.009 63.200 0.313 0.000 0.823 2038 S HN 0.715 nan 8.310 nan 0.000 0.469 2039 T N 0.165 114.766 114.554 0.077 0.000 2.777 2039 T HA 0.222 4.571 4.350 -0.002 0.000 0.266 2039 T C 1.507 176.217 174.700 0.015 0.000 1.040 2039 T CA 1.112 63.229 62.100 0.029 0.000 1.141 2039 T CB -0.734 68.123 68.868 -0.018 0.000 0.868 2039 T HN 0.823 nan 8.240 nan 0.000 0.444 2040 G N 0.426 109.215 108.800 -0.018 0.000 2.141 2040 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.195 2040 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.195 2040 G C 0.679 175.532 174.900 -0.079 0.000 1.012 2040 G CA 0.110 45.267 45.100 0.095 0.000 0.696 2040 G HN 0.456 nan 8.290 nan 0.000 0.508 2041 L N -0.292 120.695 121.223 -0.393 0.000 2.095 2041 L HA 0.091 4.430 4.340 -0.002 0.000 0.204 2041 L C 3.230 179.749 176.870 -0.585 0.000 1.080 2041 L CA 1.691 56.217 54.840 -0.524 0.000 0.759 2041 L CB -0.752 40.816 42.059 -0.819 0.000 0.914 2041 L HN 0.472 nan 8.230 nan 0.000 0.439 2042 A N 0.282 122.610 122.820 -0.820 0.000 1.870 2042 A HA -0.319 4.000 4.320 -0.002 0.000 0.219 2042 A C 1.990 179.462 177.584 -0.186 0.000 1.224 2042 A CA 2.138 53.902 52.037 -0.455 0.000 0.650 2042 A CB -1.348 17.468 19.000 -0.306 0.000 0.836 2042 A HN 0.387 nan 8.150 nan 0.000 0.454 2043 Y N 0.095 120.366 120.300 -0.049 0.000 2.030 2043 Y HA -0.320 4.229 4.550 -0.002 0.000 0.272 2043 Y C 2.471 178.363 175.900 -0.014 0.000 1.185 2043 Y CA 1.636 59.736 58.100 -0.000 0.000 1.120 2043 Y CB -0.428 38.019 38.460 -0.021 0.000 0.955 2043 Y HN 0.325 nan 8.280 nan 0.000 0.495 2044 D N -0.731 119.732 120.400 0.105 0.000 2.269 2044 D HA -0.084 4.555 4.640 -0.002 0.000 0.208 2044 D C 2.078 178.372 176.300 -0.011 0.000 0.963 2044 D CA 1.027 55.047 54.000 0.034 0.000 0.864 2044 D CB 0.027 40.828 40.800 0.003 0.000 0.936 2044 D HN 0.219 nan 8.370 nan 0.000 0.505 2045 V N -0.271 119.582 119.914 -0.101 0.000 2.725 2045 V HA -0.017 4.102 4.120 -0.002 0.000 0.247 2045 V C 1.885 177.957 176.094 -0.036 0.000 1.058 2045 V CA 0.846 63.056 62.300 -0.152 0.000 1.080 2045 V CB -0.305 31.322 31.823 -0.326 0.000 0.713 2045 V HN 0.134 nan 8.190 nan 0.000 0.465 2046 F N 0.489 120.458 119.950 0.032 0.000 2.582 2046 F HA 0.400 4.926 4.527 -0.001 0.000 0.290 2046 F C 1.716 177.528 175.800 0.021 0.000 1.115 2046 F CA 0.431 58.449 58.000 0.030 0.000 1.445 2046 F CB 0.279 39.296 39.000 0.029 0.000 1.126 2046 F HN 0.320 nan 8.300 nan 0.000 0.574 2047 G N 1.891 110.824 108.800 0.222 0.000 2.462 2047 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.283 2047 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.283 2047 G C -0.251 174.714 174.900 0.108 0.000 1.043 2047 G CA 0.184 45.361 45.100 0.129 0.000 1.300 2047 G HN 0.220 nan 8.290 nan 0.000 0.518 2048 T N 2.502 117.153 114.554 0.162 0.000 3.466 2048 T HA 0.454 4.803 4.350 -0.002 0.000 0.297 2048 T C -1.734 173.055 174.700 0.149 0.000 1.640 2048 T CA -0.689 61.486 62.100 0.126 0.000 1.631 2048 T CB 1.211 70.173 68.868 0.157 0.000 0.928 2048 T HN 0.434 nan 8.240 nan 0.000 0.688 2049 P HA -0.163 nan 4.420 nan 0.000 0.268 2049 P C -0.036 177.243 177.300 -0.035 0.000 1.134 2049 P CA 0.669 63.670 63.100 -0.166 0.000 0.749 2049 P CB 0.516 31.921 31.700 -0.492 0.000 0.731 2050 R N 5.638 126.100 120.500 -0.063 0.000 2.573 2050 R HA 0.299 4.638 4.340 -0.002 0.000 0.272 2050 R C -1.457 174.985 176.300 0.235 0.000 1.009 2050 R CA -1.876 54.218 56.100 -0.010 0.000 1.059 2050 R CB -0.020 30.044 30.300 -0.393 0.000 1.112 2050 R HN 0.307 nan 8.270 nan 0.000 0.517 2051 P HA -0.242 nan 4.420 nan 0.000 0.218 2051 P C 0.047 177.437 177.300 0.150 0.000 1.147 2051 P CA 1.448 64.639 63.100 0.151 0.000 0.827 2051 P CB 0.222 31.943 31.700 0.034 0.000 0.778 2052 D N -0.287 120.162 120.400 0.082 0.000 2.144 2052 D HA -0.051 4.588 4.640 -0.002 0.000 0.200 2052 D C 1.274 177.628 176.300 0.089 0.000 0.978 2052 D CA 1.218 55.250 54.000 0.054 0.000 0.833 2052 D CB -0.341 40.455 40.800 -0.007 0.000 0.961 2052 D HN 0.191 nan 8.370 nan 0.000 0.470 2053 S N -0.688 115.071 115.700 0.098 0.000 2.574 2053 S HA 0.184 4.653 4.470 -0.002 0.000 0.242 2053 S C 0.889 175.518 174.600 0.048 0.000 0.982 2053 S CA -0.544 57.692 58.200 0.060 0.000 0.977 2053 S CB -0.013 63.171 63.200 -0.027 0.000 0.814 2053 S HN 0.250 nan 8.310 nan 0.000 0.464 2054 Y N 0.904 121.204 120.300 -0.001 0.000 2.117 2054 Y HA 0.068 4.617 4.550 -0.002 0.000 0.277 2054 Y C 0.317 176.153 175.900 -0.107 0.000 1.104 2054 Y CA 0.786 58.832 58.100 -0.090 0.000 1.089 2054 Y CB 0.003 38.401 38.460 -0.103 0.000 0.999 2054 Y HN 0.224 nan 8.280 nan 0.000 0.480 2055 Y N -0.330 120.096 120.300 0.210 0.000 2.342 2055 Y HA 0.529 5.078 4.550 -0.002 0.000 0.334 2055 Y C 0.115 176.067 175.900 0.086 0.000 1.067 2055 Y CA -1.675 56.498 58.100 0.123 0.000 1.128 2055 Y CB 0.881 39.401 38.460 0.099 0.000 1.200 2055 Y HN -0.005 nan 8.280 nan 0.000 0.464 2056 A N 3.537 126.492 122.820 0.226 0.000 2.396 2056 A HA 0.140 4.459 4.320 -0.002 0.000 0.279 2056 A C 0.223 177.880 177.584 0.121 0.000 1.165 2056 A CA -0.574 51.544 52.037 0.136 0.000 0.824 2056 A CB -0.253 18.806 19.000 0.097 0.000 1.100 2056 A HN 0.865 nan 8.150 nan 0.000 0.516 2057 Q N 2.431 122.286 119.800 0.091 0.000 3.520 2057 Q HA -0.138 4.201 4.340 -0.002 0.000 0.395 2057 Q C -0.293 175.731 176.000 0.040 0.000 1.035 2057 Q CA 1.616 57.452 55.803 0.055 0.000 1.260 2057 Q CB -0.456 28.303 28.738 0.035 0.000 1.061 2057 Q HN 0.842 nan 8.270 nan 0.000 0.469 2058 E N 2.138 122.348 120.200 0.017 0.000 2.257 2058 E HA -0.290 4.059 4.350 -0.002 0.000 0.217 2058 E C -0.792 175.829 176.600 0.035 0.000 1.248 2058 E CA 0.829 57.232 56.400 0.006 0.000 0.691 2058 E CB -0.805 28.896 29.700 0.003 0.000 1.185 2058 E HN 0.658 nan 8.360 nan 0.000 0.377 2059 Q N 1.219 121.061 119.800 0.070 0.000 3.255 2059 Q HA 0.271 4.610 4.340 -0.002 0.000 0.231 2059 Q C 0.285 176.391 176.000 0.177 0.000 0.935 2059 Q CA -0.657 55.218 55.803 0.120 0.000 0.714 2059 Q CB 0.621 29.453 28.738 0.157 0.000 1.345 2059 Q HN 0.157 nan 8.270 nan 0.000 0.463 2060 R N 0.952 121.510 120.500 0.097 0.000 2.346 2060 R HA 0.051 4.390 4.340 -0.002 0.000 0.199 2060 R C -0.252 176.165 176.300 0.195 0.000 1.015 2060 R CA 0.734 56.886 56.100 0.088 0.000 1.058 2060 R CB -0.079 30.232 30.300 0.018 0.000 0.921 2060 R HN 0.507 nan 8.270 nan 0.000 0.475 2061 S N -0.946 114.883 115.700 0.216 0.000 2.654 2061 S HA 0.458 4.927 4.470 -0.002 0.000 0.283 2061 S C 0.185 174.901 174.600 0.194 0.000 1.180 2061 S CA -0.946 57.365 58.200 0.185 0.000 1.021 2061 S CB 1.638 64.922 63.200 0.140 0.000 1.018 2061 S HN 0.126 nan 8.310 nan 0.000 0.532 2062 I N 2.777 123.419 120.570 0.120 0.000 2.321 2062 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 2062 I C -1.961 174.159 176.117 0.005 0.000 0.998 2062 I CA -2.416 58.899 61.300 0.024 0.000 1.227 2062 I CB 1.463 39.468 38.000 0.008 0.000 1.368 2062 I HN 0.533 nan 8.210 nan 0.000 0.466 2063 P HA 0.027 nan 4.420 nan 0.000 0.260 2063 P C -0.831 176.275 177.300 -0.322 0.000 1.185 2063 P CA -0.090 62.845 63.100 -0.276 0.000 0.763 2063 P CB 1.175 32.519 31.700 -0.593 0.000 0.776 2064 L N 4.928 126.022 121.223 -0.214 0.000 2.299 2064 L HA 0.589 4.928 4.340 -0.002 0.000 0.268 2064 L C -0.688 176.082 176.870 -0.168 0.000 1.012 2064 L CA -1.006 53.755 54.840 -0.132 0.000 0.816 2064 L CB 2.160 44.217 42.059 -0.004 0.000 1.355 2064 L HN 0.168 nan 8.230 nan 0.000 0.457 2065 V N 0.916 120.771 119.914 -0.098 0.000 2.588 2065 V HA 0.531 4.650 4.120 -0.002 0.000 0.304 2065 V C -0.002 176.077 176.094 -0.025 0.000 1.042 2065 V CA -0.122 62.137 62.300 -0.069 0.000 0.877 2065 V CB 1.491 33.256 31.823 -0.096 0.000 0.996 2065 V HN 0.979 nan 8.190 nan 0.000 0.425 2066 T N 0.766 115.324 114.554 0.006 0.000 3.221 2066 T HA 0.167 4.516 4.350 -0.002 0.000 0.250 2066 T C 0.198 174.884 174.700 -0.023 0.000 0.988 2066 T CA -0.036 62.063 62.100 -0.000 0.000 1.163 2066 T CB 0.279 69.164 68.868 0.028 0.000 1.098 2066 T HN 0.577 nan 8.240 nan 0.000 0.422 2067 D N 1.730 122.125 120.400 -0.008 0.000 2.304 2067 D HA 0.214 4.853 4.640 -0.002 0.000 0.250 2067 D C 0.877 177.112 176.300 -0.109 0.000 1.107 2067 D CA -0.159 53.819 54.000 -0.036 0.000 0.885 2067 D CB 1.532 42.349 40.800 0.029 0.000 1.192 2067 D HN 0.043 nan 8.370 nan 0.000 0.436 2068 R N 2.337 122.673 120.500 -0.273 0.000 2.148 2068 R HA -0.073 4.266 4.340 -0.002 0.000 0.227 2068 R C 1.097 177.120 176.300 -0.462 0.000 1.103 2068 R CA 1.062 56.894 56.100 -0.447 0.000 0.983 2068 R CB 0.067 29.938 30.300 -0.715 0.000 0.874 2068 R HN 0.419 nan 8.270 nan 0.000 0.451 2069 F N -0.099 119.859 119.950 0.013 0.000 2.714 2069 F HA 0.148 4.675 4.527 -0.001 0.000 0.294 2069 F C 1.170 176.980 175.800 0.017 0.000 1.120 2069 F CA 0.046 58.054 58.000 0.013 0.000 1.398 2069 F CB 0.486 39.493 39.000 0.011 0.000 1.120 2069 F HN 0.002 nan 8.300 nan 0.000 0.589 2070 E N 0.632 120.921 120.200 0.149 0.000 2.451 2070 E HA 0.229 4.578 4.350 -0.002 0.000 0.194 2070 E C 1.866 178.515 176.600 0.081 0.000 1.027 2070 E CA 0.246 56.714 56.400 0.112 0.000 0.914 2070 E CB 0.206 29.967 29.700 0.101 0.000 1.054 2070 E HN 0.298 nan 8.360 nan 0.000 0.461 2071 A N 2.523 125.375 122.820 0.054 0.000 1.896 2071 A HA -0.330 3.989 4.320 -0.002 0.000 0.220 2071 A C 2.163 179.779 177.584 0.053 0.000 1.206 2071 A CA 1.970 54.027 52.037 0.033 0.000 0.647 2071 A CB -0.404 18.599 19.000 0.005 0.000 0.828 2071 A HN 0.160 nan 8.150 nan 0.000 0.455 2072 K N -1.069 119.365 120.400 0.058 0.000 1.991 2072 K HA -0.251 4.068 4.320 -0.002 0.000 0.212 2072 K C 2.393 179.036 176.600 0.071 0.000 1.049 2072 K CA 2.048 58.370 56.287 0.058 0.000 0.932 2072 K CB -0.263 32.270 32.500 0.054 0.000 0.717 2072 K HN 0.630 nan 8.250 nan 0.000 0.441 2073 Q N -0.024 119.819 119.800 0.072 0.000 2.291 2073 Q HA -0.154 4.185 4.340 -0.002 0.000 0.205 2073 Q C 2.110 178.167 176.000 0.095 0.000 0.970 2073 Q CA 1.072 56.916 55.803 0.069 0.000 0.876 2073 Q CB 0.257 29.028 28.738 0.055 0.000 0.935 2073 Q HN 0.366 nan 8.270 nan 0.000 0.455 2074 Q N -0.552 119.327 119.800 0.132 0.000 1.967 2074 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 2074 Q C 2.218 178.456 176.000 0.396 0.000 0.985 2074 Q CA 1.817 57.765 55.803 0.242 0.000 0.839 2074 Q CB -0.258 28.627 28.738 0.244 0.000 0.906 2074 Q HN 0.305 nan 8.270 nan 0.000 0.423 2075 V N 1.561 121.631 119.914 0.260 0.000 2.317 2075 V HA -0.327 3.792 4.120 -0.002 0.000 0.251 2075 V C 2.289 178.539 176.094 0.259 0.000 1.065 2075 V CA 2.412 64.849 62.300 0.228 0.000 1.049 2075 V CB -0.857 31.004 31.823 0.063 0.000 0.651 2075 V HN 0.471 nan 8.190 nan 0.000 0.450 2076 E N 0.352 120.644 120.200 0.154 0.000 2.058 2076 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 2076 E C 2.174 178.823 176.600 0.081 0.000 0.997 2076 E CA 1.977 58.435 56.400 0.097 0.000 0.801 2076 E CB -0.251 29.483 29.700 0.058 0.000 0.746 2076 E HN 0.669 nan 8.360 nan 0.000 0.450 2077 T N 0.243 114.825 114.554 0.047 0.000 2.869 2077 T HA -0.171 4.178 4.350 -0.002 0.000 0.270 2077 T C 1.189 175.749 174.700 -0.233 0.000 1.082 2077 T CA 1.271 63.301 62.100 -0.116 0.000 1.123 2077 T CB -0.306 68.433 68.868 -0.215 0.000 0.856 2077 T HN 0.193 nan 8.240 nan 0.000 0.499 2078 F N 0.256 120.199 119.950 -0.011 0.000 2.473 2078 F HA 0.317 4.844 4.527 -0.001 0.000 0.294 2078 F C 1.931 177.719 175.800 -0.020 0.000 1.103 2078 F CA 0.196 58.185 58.000 -0.018 0.000 1.442 2078 F CB -0.390 38.592 39.000 -0.030 0.000 1.097 2078 F HN 0.082 nan 8.300 nan 0.000 0.547 2079 L N -0.489 120.817 121.223 0.138 0.000 2.179 2079 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 2079 L C 2.306 179.195 176.870 0.031 0.000 1.096 2079 L CA 0.728 55.610 54.840 0.070 0.000 0.779 2079 L CB -0.450 41.642 42.059 0.055 0.000 0.922 2079 L HN 0.006 nan 8.230 nan 0.000 0.443 2080 E N 0.134 120.341 120.200 0.013 0.000 2.110 2080 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 2080 E C 1.998 178.591 176.600 -0.012 0.000 0.988 2080 E CA 1.014 57.410 56.400 -0.006 0.000 0.804 2080 E CB -0.103 29.583 29.700 -0.022 0.000 0.745 2080 E HN 0.521 nan 8.360 nan 0.000 0.458 2081 Q N 0.523 120.309 119.800 -0.023 0.000 1.975 2081 Q HA -0.140 4.199 4.340 -0.002 0.000 0.205 2081 Q C 2.467 178.471 176.000 0.007 0.000 0.990 2081 Q CA 1.290 57.078 55.803 -0.024 0.000 0.845 2081 Q CB -0.163 28.544 28.738 -0.051 0.000 0.913 2081 Q HN 0.222 nan 8.270 nan 0.000 0.420 2082 L N 0.762 122.001 121.223 0.028 0.000 2.129 2082 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 2082 L C 1.737 178.621 176.870 0.023 0.000 1.087 2082 L CA 0.960 55.823 54.840 0.037 0.000 0.757 2082 L CB -0.529 41.556 42.059 0.043 0.000 0.896 2082 L HN 0.162 nan 8.230 nan 0.000 0.434 2083 K N 0.000 120.408 120.400 0.013 0.000 2.780 2083 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 2083 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2083 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2083 K HN 0.000 nan 8.250 nan 0.000 0.543