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 1fte_1_B DATA FIRST_RESID 2003 DATA SEQUENCE MIVGHGIDIE ELASIESAVT RHEGFAKRVL TALEMERFTS LKGRRQIEYL DATA SEQUENCE AGRWSAKEAF SKAMGTGISK LGFQDLEVLN NERGAPYFSQ APFSGKIWLS DATA SEQUENCE ISHTDQFVTA SVILEE 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 2003 M HA 0.000 nan 4.480 nan 0.000 0.227 2003 M C 0.000 176.345 176.300 0.074 0.000 1.140 2003 M CA 0.000 55.333 55.300 0.054 0.000 0.988 2003 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2004 I N 5.205 125.804 120.570 0.048 0.000 2.474 2004 I HA 0.252 4.425 4.170 0.004 0.000 0.287 2004 I C 1.018 177.159 176.117 0.039 0.000 1.048 2004 I CA -0.279 61.049 61.300 0.046 0.000 1.383 2004 I CB 1.407 39.411 38.000 0.006 0.000 1.412 2004 I HN 0.692 nan 8.210 nan 0.000 0.531 2005 V N 1.903 121.837 119.914 0.033 0.000 3.432 2005 V HA 0.635 4.757 4.120 0.004 0.000 0.298 2005 V C 0.360 176.400 176.094 -0.090 0.000 1.464 2005 V CA 0.052 62.353 62.300 0.002 0.000 1.046 2005 V CB 0.120 31.989 31.823 0.077 0.000 0.887 2005 V HN 0.874 nan 8.190 nan 0.000 0.441 2006 G N -0.389 108.351 108.800 -0.100 0.000 2.473 2006 G HA2 0.520 4.482 3.960 0.004 0.000 0.298 2006 G HA3 0.520 4.482 3.960 0.004 0.000 0.298 2006 G C -2.188 172.689 174.900 -0.039 0.000 1.575 2006 G CA -0.438 44.577 45.100 -0.140 0.000 0.846 2006 G HN 0.709 nan 8.290 nan 0.000 0.585 2007 H N -0.563 118.421 119.070 -0.144 0.000 2.947 2007 H HA 0.758 5.317 4.556 0.005 0.000 0.354 2007 H C -0.229 175.043 175.328 -0.094 0.000 1.085 2007 H CA 0.178 56.169 56.048 -0.095 0.000 1.253 2007 H CB 1.917 31.648 29.762 -0.052 0.000 1.757 2007 H HN 1.195 nan 8.280 nan 0.000 0.523 2008 G N 4.400 112.958 108.800 -0.404 0.000 2.746 2008 G HA2 0.531 4.494 3.960 0.004 0.000 0.297 2008 G HA3 0.531 4.494 3.960 0.004 0.000 0.297 2008 G C -1.222 173.498 174.900 -0.299 0.000 1.426 2008 G CA -0.611 44.265 45.100 -0.374 0.000 0.989 2008 G HN 0.806 nan 8.290 nan 0.000 0.520 2009 I N -1.317 119.111 120.570 -0.237 0.000 3.108 2009 I HA 0.904 5.076 4.170 0.004 0.000 0.312 2009 I C -1.533 174.571 176.117 -0.021 0.000 1.095 2009 I CA -1.044 60.198 61.300 -0.097 0.000 1.000 2009 I CB 2.982 40.931 38.000 -0.084 0.000 1.229 2009 I HN 0.433 nan 8.210 nan 0.000 0.454 2010 D N 2.303 122.724 120.400 0.035 0.000 2.769 2010 D HA 0.441 5.083 4.640 0.004 0.000 0.219 2010 D C -2.011 174.358 176.300 0.115 0.000 1.245 2010 D CA -0.347 53.703 54.000 0.082 0.000 0.801 2010 D CB 3.421 44.284 40.800 0.105 0.000 1.598 2010 D HN 0.752 nan 8.370 nan 0.000 0.485 2011 I N 1.736 122.390 120.570 0.140 0.000 2.582 2011 I HA 0.365 4.537 4.170 0.004 0.000 0.292 2011 I C -1.305 174.952 176.117 0.233 0.000 1.066 2011 I CA -0.446 60.955 61.300 0.169 0.000 1.053 2011 I CB 1.729 39.791 38.000 0.103 0.000 1.241 2011 I HN 0.209 nan 8.210 nan 0.000 0.421 2012 E N 6.035 126.399 120.200 0.272 0.000 2.266 2012 E HA 0.271 4.624 4.350 0.004 0.000 0.268 2012 E C -1.369 175.386 176.600 0.258 0.000 0.879 2012 E CA -0.621 55.923 56.400 0.239 0.000 0.762 2012 E CB 2.360 32.171 29.700 0.186 0.000 1.199 2012 E HN 0.587 nan 8.360 nan 0.000 0.422 2013 E N 3.586 123.868 120.200 0.138 0.000 2.259 2013 E HA 0.054 4.406 4.350 0.004 0.000 0.281 2013 E C 0.878 177.360 176.600 -0.198 0.000 1.037 2013 E CA -0.488 55.794 56.400 -0.197 0.000 0.854 2013 E CB 0.597 30.186 29.700 -0.185 0.000 1.051 2013 E HN 0.311 nan 8.360 nan 0.000 0.409 2014 L N 4.012 125.084 121.223 -0.251 0.000 2.079 2014 L HA -0.224 4.118 4.340 0.004 0.000 0.210 2014 L C 2.261 179.045 176.870 -0.143 0.000 1.081 2014 L CA 2.070 56.826 54.840 -0.140 0.000 0.752 2014 L CB -1.716 40.277 42.059 -0.110 0.000 0.896 2014 L HN 0.777 nan 8.230 nan 0.000 0.433 2015 A N 0.332 123.042 122.820 -0.184 0.000 1.917 2015 A HA -0.258 4.064 4.320 0.004 0.000 0.219 2015 A C 2.482 179.981 177.584 -0.142 0.000 1.182 2015 A CA 2.418 54.368 52.037 -0.146 0.000 0.633 2015 A CB -0.674 18.236 19.000 -0.149 0.000 0.819 2015 A HN 0.606 nan 8.150 nan 0.000 0.448 2016 S N -0.544 115.063 115.700 -0.155 0.000 2.428 2016 S HA -0.021 4.451 4.470 0.004 0.000 0.230 2016 S C 1.688 176.136 174.600 -0.253 0.000 1.014 2016 S CA 1.075 59.167 58.200 -0.180 0.000 0.957 2016 S CB -0.363 62.742 63.200 -0.158 0.000 0.784 2016 S HN 0.365 nan 8.310 nan 0.000 0.499 2017 I N 2.090 122.525 120.570 -0.224 0.000 2.439 2017 I HA -0.005 4.167 4.170 0.004 0.000 0.251 2017 I C 2.701 178.705 176.117 -0.188 0.000 1.139 2017 I CA 0.928 62.087 61.300 -0.236 0.000 1.438 2017 I CB -1.165 36.776 38.000 -0.099 0.000 1.085 2017 I HN 0.324 nan 8.210 nan 0.000 0.427 2018 E N 0.897 121.020 120.200 -0.129 0.000 2.051 2018 E HA -0.150 4.202 4.350 0.004 0.000 0.192 2018 E C 2.352 178.877 176.600 -0.126 0.000 0.991 2018 E CA 1.361 57.708 56.400 -0.089 0.000 0.799 2018 E CB 0.026 29.680 29.700 -0.075 0.000 0.748 2018 E HN 0.359 nan 8.360 nan 0.000 0.449 2019 S N 0.812 116.411 115.700 -0.168 0.000 2.355 2019 S HA -0.116 4.356 4.470 0.004 0.000 0.222 2019 S C 2.103 176.553 174.600 -0.251 0.000 1.031 2019 S CA 1.006 59.099 58.200 -0.178 0.000 0.993 2019 S CB -0.212 62.889 63.200 -0.165 0.000 0.859 2019 S HN 0.398 nan 8.310 nan 0.000 0.453 2020 A N 1.422 123.998 122.820 -0.407 0.000 1.873 2020 A HA -0.108 4.214 4.320 0.004 0.000 0.218 2020 A C 2.366 179.650 177.584 -0.500 0.000 1.193 2020 A CA 1.880 53.505 52.037 -0.686 0.000 0.629 2020 A CB -1.128 16.966 19.000 -1.510 0.000 0.826 2020 A HN 0.337 nan 8.150 nan 0.000 0.447 2021 V N -0.379 119.343 119.914 -0.320 0.000 2.295 2021 V HA -0.250 3.872 4.120 0.004 0.000 0.246 2021 V C 2.764 178.862 176.094 0.006 0.000 1.049 2021 V CA 2.551 64.857 62.300 0.010 0.000 1.024 2021 V CB -1.355 30.547 31.823 0.132 0.000 0.648 2021 V HN 0.629 nan 8.190 nan 0.000 0.447 2022 T N -0.358 114.163 114.554 -0.055 0.000 2.684 2022 T HA -0.248 4.104 4.350 0.004 0.000 0.267 2022 T C 2.098 176.739 174.700 -0.098 0.000 1.036 2022 T CA 1.962 64.028 62.100 -0.056 0.000 1.148 2022 T CB -0.270 68.556 68.868 -0.070 0.000 0.863 2022 T HN 0.283 nan 8.240 nan 0.000 0.436 2023 R N 1.204 121.598 120.500 -0.175 0.000 2.070 2023 R HA -0.037 4.306 4.340 0.004 0.000 0.233 2023 R C 0.415 176.463 176.300 -0.420 0.000 1.137 2023 R CA 1.421 57.326 56.100 -0.324 0.000 0.945 2023 R CB -0.336 29.707 30.300 -0.429 0.000 0.845 2023 R HN 0.446 nan 8.270 nan 0.000 0.430 2024 H N 0.003 119.068 119.070 -0.008 0.000 2.638 2024 H HA 0.110 4.667 4.556 0.002 0.000 0.317 2024 H C -0.002 175.392 175.328 0.110 0.000 1.006 2024 H CA -0.321 55.762 56.048 0.059 0.000 1.222 2024 H CB 1.867 31.689 29.762 0.099 0.000 1.419 2024 H HN 0.253 nan 8.280 nan 0.000 0.489 2025 E N 2.819 123.129 120.200 0.183 0.000 2.265 2025 E HA -0.071 4.282 4.350 0.004 0.000 0.196 2025 E C 1.791 178.498 176.600 0.177 0.000 0.996 2025 E CA 1.173 57.667 56.400 0.157 0.000 0.832 2025 E CB 0.003 29.768 29.700 0.108 0.000 0.756 2025 E HN 0.849 nan 8.360 nan 0.000 0.491 2026 G N -0.885 108.030 108.800 0.191 0.000 2.939 2026 G HA2 -0.119 3.843 3.960 0.004 0.000 0.210 2026 G HA3 -0.119 3.843 3.960 0.004 0.000 0.210 2026 G C 1.020 176.001 174.900 0.135 0.000 1.160 2026 G CA 0.044 45.225 45.100 0.135 0.000 0.770 2026 G HN 0.307 nan 8.290 nan 0.000 0.543 2027 F N 2.841 122.833 119.950 0.070 0.000 2.027 2027 F HA -0.197 4.332 4.527 0.004 0.000 0.297 2027 F C 2.702 178.505 175.800 0.004 0.000 1.129 2027 F CA 2.004 60.031 58.000 0.046 0.000 1.195 2027 F CB -0.454 38.584 39.000 0.063 0.000 0.960 2027 F HN 0.204 nan 8.300 nan 0.000 0.485 2028 A N -0.162 122.590 122.820 -0.113 0.000 1.978 2028 A HA -0.217 4.105 4.320 0.004 0.000 0.220 2028 A C 2.254 179.652 177.584 -0.310 0.000 1.170 2028 A CA 1.703 53.505 52.037 -0.391 0.000 0.636 2028 A CB -0.757 17.874 19.000 -0.615 0.000 0.810 2028 A HN 0.357 nan 8.150 nan 0.000 0.448 2029 K N 0.019 120.334 120.400 -0.141 0.000 2.211 2029 K HA -0.035 4.287 4.320 0.004 0.000 0.203 2029 K C 1.954 178.500 176.600 -0.090 0.000 1.050 2029 K CA 1.088 57.329 56.287 -0.077 0.000 0.945 2029 K CB -0.201 32.296 32.500 -0.006 0.000 0.732 2029 K HN 0.584 nan 8.250 nan 0.000 0.451 2030 R N -0.591 119.832 120.500 -0.129 0.000 2.173 2030 R HA 0.060 4.402 4.340 0.004 0.000 0.208 2030 R C 2.101 178.350 176.300 -0.085 0.000 1.035 2030 R CA 0.353 56.393 56.100 -0.101 0.000 1.004 2030 R CB 0.230 30.471 30.300 -0.098 0.000 0.917 2030 R HN -0.080 nan 8.270 nan 0.000 0.462 2031 V N 1.216 121.027 119.914 -0.171 0.000 2.599 2031 V HA 0.051 4.173 4.120 0.004 0.000 0.245 2031 V C 1.075 177.116 176.094 -0.089 0.000 1.046 2031 V CA 0.868 63.147 62.300 -0.034 0.000 1.065 2031 V CB -0.004 31.728 31.823 -0.151 0.000 0.703 2031 V HN 0.104 nan 8.190 nan 0.000 0.464 2032 L N 0.424 121.555 121.223 -0.153 0.000 2.375 2032 L HA 0.449 4.791 4.340 0.004 0.000 0.268 2032 L C 0.698 177.522 176.870 -0.076 0.000 1.058 2032 L CA -0.324 54.438 54.840 -0.130 0.000 0.803 2032 L CB 1.483 43.457 42.059 -0.143 0.000 1.212 2032 L HN 0.235 nan 8.230 nan 0.000 0.451 2033 T N -1.915 112.602 114.554 -0.062 0.000 2.862 2033 T HA 0.420 4.773 4.350 0.004 0.000 0.276 2033 T C 1.131 175.821 174.700 -0.017 0.000 0.974 2033 T CA -0.103 61.973 62.100 -0.039 0.000 0.966 2033 T CB 1.476 70.316 68.868 -0.048 0.000 1.072 2033 T HN 0.623 nan 8.240 nan 0.000 0.538 2034 A N 0.363 123.177 122.820 -0.010 0.000 1.873 2034 A HA -0.002 4.320 4.320 0.004 0.000 0.218 2034 A C 2.406 179.996 177.584 0.010 0.000 1.193 2034 A CA 1.603 53.642 52.037 0.003 0.000 0.629 2034 A CB -1.316 17.685 19.000 0.001 0.000 0.826 2034 A HN 0.830 nan 8.150 nan 0.000 0.447 2035 L N -1.005 120.218 121.223 0.000 0.000 1.989 2035 L HA -0.259 4.083 4.340 0.004 0.000 0.211 2035 L C 2.721 179.605 176.870 0.023 0.000 1.071 2035 L CA 2.108 56.949 54.840 0.002 0.000 0.749 2035 L CB -0.764 41.287 42.059 -0.013 0.000 0.890 2035 L HN 0.513 nan 8.230 nan 0.000 0.431 2036 E N -0.648 119.571 120.200 0.033 0.000 2.085 2036 E HA -0.265 4.087 4.350 0.004 0.000 0.194 2036 E C 2.269 178.966 176.600 0.161 0.000 0.994 2036 E CA 1.257 57.731 56.400 0.122 0.000 0.801 2036 E CB -0.061 29.676 29.700 0.062 0.000 0.743 2036 E HN 0.333 nan 8.360 nan 0.000 0.453 2037 M N 0.345 120.004 119.600 0.098 0.000 2.202 2037 M HA -0.181 4.301 4.480 0.004 0.000 0.262 2037 M C 2.143 178.526 176.300 0.139 0.000 1.063 2037 M CA 1.390 56.775 55.300 0.141 0.000 1.097 2037 M CB -0.641 32.008 32.600 0.083 0.000 1.382 2037 M HN 0.127 nan 8.290 nan 0.000 0.413 2038 E N -0.136 120.100 120.200 0.060 0.000 2.110 2038 E HA -0.252 4.101 4.350 0.004 0.000 0.193 2038 E C 2.079 178.657 176.600 -0.036 0.000 0.988 2038 E CA 1.292 57.701 56.400 0.015 0.000 0.804 2038 E CB 0.088 29.788 29.700 -0.001 0.000 0.745 2038 E HN 0.208 nan 8.360 nan 0.000 0.458 2039 R N -0.046 120.403 120.500 -0.084 0.000 2.062 2039 R HA -0.110 4.232 4.340 0.004 0.000 0.229 2039 R C 2.010 178.117 176.300 -0.321 0.000 1.128 2039 R CA 1.499 57.438 56.100 -0.267 0.000 0.960 2039 R CB -1.068 28.952 30.300 -0.466 0.000 0.855 2039 R HN 0.287 nan 8.270 nan 0.000 0.432 2040 F N 0.855 120.591 119.950 -0.356 0.000 2.154 2040 F HA -0.219 4.310 4.527 0.004 0.000 0.301 2040 F C 1.666 177.402 175.800 -0.106 0.000 1.087 2040 F CA 2.253 60.145 58.000 -0.181 0.000 1.274 2040 F CB -0.581 38.443 39.000 0.041 0.000 1.009 2040 F HN 0.053 nan 8.300 nan 0.000 0.485 2041 T N -1.183 113.300 114.554 -0.117 0.000 2.985 2041 T HA -0.087 4.265 4.350 0.004 0.000 0.266 2041 T C 1.990 176.575 174.700 -0.192 0.000 1.076 2041 T CA 1.325 63.318 62.100 -0.178 0.000 1.135 2041 T CB -0.250 68.595 68.868 -0.038 0.000 0.890 2041 T HN 0.188 nan 8.240 nan 0.000 0.480 2042 S N 0.803 116.399 115.700 -0.173 0.000 2.607 2042 S HA 0.240 4.712 4.470 0.004 0.000 0.224 2042 S C 0.597 175.096 174.600 -0.168 0.000 0.969 2042 S CA 0.260 58.371 58.200 -0.148 0.000 0.927 2042 S CB -0.196 62.928 63.200 -0.127 0.000 0.772 2042 S HN 0.367 nan 8.310 nan 0.000 0.533 2043 L N 1.145 122.229 121.223 -0.233 0.000 2.331 2043 L HA 0.490 4.832 4.340 0.004 0.000 0.268 2043 L C 0.970 177.705 176.870 -0.225 0.000 1.015 2043 L CA -0.761 53.955 54.840 -0.206 0.000 0.807 2043 L CB 1.134 43.067 42.059 -0.211 0.000 1.293 2043 L HN -0.000 nan 8.230 nan 0.000 0.451 2044 K N -0.051 120.254 120.400 -0.159 0.000 3.857 2044 K HA 0.373 4.695 4.320 0.004 0.000 0.259 2044 K C 1.001 177.535 176.600 -0.111 0.000 1.373 2044 K CA 0.309 56.510 56.287 -0.143 0.000 1.484 2044 K CB -0.524 31.920 32.500 -0.093 0.000 2.418 2044 K HN 0.572 nan 8.250 nan 0.000 0.500 2045 G N 1.265 110.027 108.800 -0.064 0.000 2.937 2045 G HA2 -0.145 3.818 3.960 0.004 0.000 0.160 2045 G HA3 -0.145 3.818 3.960 0.004 0.000 0.160 2045 G C 1.428 176.317 174.900 -0.017 0.000 1.863 2045 G CA 1.062 46.139 45.100 -0.037 0.000 0.941 2045 G HN 0.418 nan 8.290 nan 0.000 0.419 2046 R N 0.272 120.772 120.500 -0.001 0.000 2.112 2046 R HA -0.106 4.237 4.340 0.004 0.000 0.242 2046 R C 2.732 179.051 176.300 0.033 0.000 1.137 2046 R CA 2.118 58.229 56.100 0.019 0.000 0.944 2046 R CB -0.563 29.753 30.300 0.027 0.000 0.857 2046 R HN 0.475 nan 8.270 nan 0.000 0.435 2047 R N -0.206 120.309 120.500 0.024 0.000 2.105 2047 R HA -0.195 4.147 4.340 0.004 0.000 0.239 2047 R C 2.456 178.789 176.300 0.055 0.000 1.135 2047 R CA 1.841 57.961 56.100 0.033 0.000 0.967 2047 R CB -0.422 29.884 30.300 0.011 0.000 0.861 2047 R HN 0.499 nan 8.270 nan 0.000 0.442 2048 Q N 0.508 120.313 119.800 0.008 0.000 2.119 2048 Q HA -0.137 4.206 4.340 0.004 0.000 0.201 2048 Q C 1.961 178.108 176.000 0.244 0.000 0.972 2048 Q CA 1.060 56.866 55.803 0.005 0.000 0.847 2048 Q CB 0.222 28.807 28.738 -0.255 0.000 0.903 2048 Q HN 0.260 nan 8.270 nan 0.000 0.433 2049 I N 1.144 121.816 120.570 0.171 0.000 2.353 2049 I HA -0.201 3.971 4.170 0.004 0.000 0.248 2049 I C 1.949 178.156 176.117 0.150 0.000 1.119 2049 I CA 1.333 62.749 61.300 0.194 0.000 1.417 2049 I CB -1.012 37.047 38.000 0.098 0.000 1.078 2049 I HN 0.309 nan 8.210 nan 0.000 0.421 2050 E N 0.005 120.262 120.200 0.095 0.000 2.077 2050 E HA -0.272 4.081 4.350 0.004 0.000 0.193 2050 E C 2.193 178.805 176.600 0.020 0.000 0.989 2050 E CA 1.331 57.734 56.400 0.004 0.000 0.800 2050 E CB -0.394 29.257 29.700 -0.081 0.000 0.746 2050 E HN 0.499 nan 8.360 nan 0.000 0.452 2051 Y N 1.595 121.901 120.300 0.009 0.000 2.114 2051 Y HA -0.252 4.301 4.550 0.004 0.000 0.284 2051 Y C 2.302 178.239 175.900 0.062 0.000 1.143 2051 Y CA 1.305 59.423 58.100 0.030 0.000 1.135 2051 Y CB -0.237 38.275 38.460 0.086 0.000 0.980 2051 Y HN 0.030 nan 8.280 nan 0.000 0.499 2052 L N 0.985 122.341 121.223 0.221 0.000 2.012 2052 L HA -0.156 4.186 4.340 0.004 0.000 0.210 2052 L C 2.443 179.334 176.870 0.036 0.000 1.073 2052 L CA 2.297 57.185 54.840 0.079 0.000 0.748 2052 L CB -1.520 40.648 42.059 0.182 0.000 0.891 2052 L HN 0.313 nan 8.230 nan 0.000 0.431 2053 A N -0.705 122.158 122.820 0.072 0.000 1.933 2053 A HA -0.072 4.250 4.320 0.004 0.000 0.218 2053 A C 2.323 179.950 177.584 0.071 0.000 1.175 2053 A CA 1.574 53.661 52.037 0.084 0.000 0.628 2053 A CB -1.508 17.521 19.000 0.048 0.000 0.814 2053 A HN 0.559 nan 8.150 nan 0.000 0.444 2054 G N -0.950 107.819 108.800 -0.052 0.000 2.402 2054 G HA2 -0.151 3.811 3.960 0.004 0.000 0.216 2054 G HA3 -0.151 3.811 3.960 0.004 0.000 0.216 2054 G C 1.693 176.491 174.900 -0.170 0.000 1.162 2054 G CA 0.926 45.963 45.100 -0.105 0.000 0.777 2054 G HN 0.438 nan 8.290 nan 0.000 0.539 2055 R N -0.475 119.850 120.500 -0.291 0.000 2.092 2055 R HA 0.011 4.353 4.340 0.004 0.000 0.231 2055 R C 2.092 178.231 176.300 -0.269 0.000 1.119 2055 R CA 0.836 56.716 56.100 -0.367 0.000 0.970 2055 R CB -0.697 29.315 30.300 -0.480 0.000 0.864 2055 R HN 0.621 nan 8.270 nan 0.000 0.440 2056 W N 0.471 121.609 121.300 -0.271 0.000 2.355 2056 W HA -0.139 4.522 4.660 0.002 0.000 0.309 2056 W C 1.862 178.303 176.519 -0.132 0.000 1.206 2056 W CA 1.788 59.010 57.345 -0.204 0.000 1.284 2056 W CB -0.768 28.699 29.460 0.011 0.000 1.145 2056 W HN 0.150 nan 8.180 nan 0.000 0.502 2057 S N 0.825 116.655 115.700 0.217 0.000 2.370 2057 S HA -0.191 4.281 4.470 0.004 0.000 0.226 2057 S C 2.157 176.755 174.600 -0.002 0.000 1.033 2057 S CA 2.353 60.648 58.200 0.158 0.000 1.011 2057 S CB -0.702 62.602 63.200 0.174 0.000 0.852 2057 S HN 0.316 nan 8.310 nan 0.000 0.457 2058 A N 1.162 123.942 122.820 -0.067 0.000 1.873 2058 A HA -0.058 4.264 4.320 0.004 0.000 0.215 2058 A C 2.133 179.754 177.584 0.062 0.000 1.186 2058 A CA 1.545 53.569 52.037 -0.022 0.000 0.616 2058 A CB -0.525 18.354 19.000 -0.201 0.000 0.823 2058 A HN 0.614 nan 8.150 nan 0.000 0.442 2059 K N -0.774 119.491 120.400 -0.225 0.000 2.097 2059 K HA -0.154 4.168 4.320 0.004 0.000 0.205 2059 K C 2.080 178.574 176.600 -0.176 0.000 1.050 2059 K CA 1.432 57.531 56.287 -0.315 0.000 0.938 2059 K CB -0.059 31.771 32.500 -1.118 0.000 0.718 2059 K HN 0.449 nan 8.250 nan 0.000 0.442 2060 E N 1.153 121.193 120.200 -0.266 0.000 2.047 2060 E HA -0.101 4.251 4.350 0.004 0.000 0.191 2060 E C 1.808 178.410 176.600 0.003 0.000 0.987 2060 E CA 1.447 57.789 56.400 -0.095 0.000 0.799 2060 E CB -0.201 29.405 29.700 -0.157 0.000 0.752 2060 E HN 0.256 nan 8.360 nan 0.000 0.449 2061 A N -0.156 122.678 122.820 0.023 0.000 1.940 2061 A HA -0.169 4.153 4.320 0.004 0.000 0.219 2061 A C 2.206 179.799 177.584 0.014 0.000 1.176 2061 A CA 1.517 53.569 52.037 0.026 0.000 0.631 2061 A CB -0.926 18.114 19.000 0.066 0.000 0.814 2061 A HN 0.454 nan 8.150 nan 0.000 0.446 2062 F N 0.937 120.861 119.950 -0.045 0.000 2.163 2062 F HA -0.085 4.444 4.527 0.003 0.000 0.297 2062 F C 2.490 178.197 175.800 -0.155 0.000 1.094 2062 F CA 1.735 59.639 58.000 -0.159 0.000 1.290 2062 F CB -0.278 38.552 39.000 -0.283 0.000 1.017 2062 F HN 0.177 nan 8.300 nan 0.000 0.483 2063 S N 0.196 115.953 115.700 0.095 0.000 2.399 2063 S HA -0.166 4.306 4.470 0.004 0.000 0.231 2063 S C 1.863 176.395 174.600 -0.114 0.000 1.022 2063 S CA 1.307 59.524 58.200 0.029 0.000 0.983 2063 S CB -0.242 63.026 63.200 0.113 0.000 0.803 2063 S HN 0.388 nan 8.310 nan 0.000 0.480 2064 K N 1.194 121.524 120.400 -0.117 0.000 2.116 2064 K HA 0.157 4.480 4.320 0.004 0.000 0.203 2064 K C 2.333 178.809 176.600 -0.206 0.000 1.052 2064 K CA 0.880 57.088 56.287 -0.132 0.000 0.952 2064 K CB -0.222 32.218 32.500 -0.100 0.000 0.729 2064 K HN 0.291 nan 8.250 nan 0.000 0.446 2065 A N 1.069 123.709 122.820 -0.299 0.000 1.972 2065 A HA -0.123 4.199 4.320 0.004 0.000 0.219 2065 A C 1.951 179.283 177.584 -0.421 0.000 1.169 2065 A CA 1.263 53.088 52.037 -0.354 0.000 0.635 2065 A CB -0.279 18.450 19.000 -0.451 0.000 0.810 2065 A HN 0.139 nan 8.150 nan 0.000 0.446 2066 M N -0.981 118.316 119.600 -0.505 0.000 2.595 2066 M HA 0.111 4.594 4.480 0.004 0.000 0.248 2066 M C 1.126 177.294 176.300 -0.219 0.000 1.119 2066 M CA 0.868 55.919 55.300 -0.415 0.000 1.079 2066 M CB -1.206 31.151 32.600 -0.405 0.000 1.472 2066 M HN 0.704 nan 8.290 nan 0.000 0.501 2067 G N 2.096 110.787 108.800 -0.181 0.000 2.540 2067 G HA2 -0.191 3.771 3.960 0.004 0.000 0.260 2067 G HA3 -0.191 3.771 3.960 0.004 0.000 0.260 2067 G C 0.391 175.243 174.900 -0.080 0.000 0.993 2067 G CA 0.508 45.542 45.100 -0.110 0.000 1.327 2067 G HN 0.523 nan 8.290 nan 0.000 0.485 2068 T N -1.315 113.198 114.554 -0.067 0.000 3.130 2068 T HA 0.521 4.873 4.350 0.004 0.000 0.288 2068 T C 2.479 177.159 174.700 -0.033 0.000 0.936 2068 T CA 1.395 63.469 62.100 -0.043 0.000 0.897 2068 T CB 0.431 69.278 68.868 -0.034 0.000 1.178 2068 T HN 2.273 nan 8.240 nan 0.000 0.543 2069 G N 3.919 112.697 108.800 -0.037 0.000 2.868 2069 G HA2 -0.496 3.466 3.960 0.004 0.000 0.368 2069 G HA3 -0.496 3.466 3.960 0.004 0.000 0.368 2069 G C 1.130 176.022 174.900 -0.014 0.000 1.209 2069 G CA 2.054 47.139 45.100 -0.025 0.000 1.065 2069 G HN 1.028 nan 8.290 nan 0.000 0.679 2070 I N -1.172 119.391 120.570 -0.011 0.000 2.206 2070 I HA 0.243 4.415 4.170 0.004 0.000 0.239 2070 I C 1.960 178.069 176.117 -0.013 0.000 1.078 2070 I CA 1.394 62.691 61.300 -0.005 0.000 1.367 2070 I CB -0.971 37.026 38.000 -0.004 0.000 1.078 2070 I HN 0.493 nan 8.210 nan 0.000 0.413 2071 S N 0.870 116.557 115.700 -0.021 0.000 2.606 2071 S HA 0.284 4.756 4.470 0.004 0.000 0.257 2071 S C -0.238 174.338 174.600 -0.040 0.000 1.327 2071 S CA -0.224 57.956 58.200 -0.033 0.000 0.984 2071 S CB 0.362 63.545 63.200 -0.029 0.000 0.941 2071 S HN 0.423 nan 8.310 nan 0.000 0.576 2072 K N 0.677 121.041 120.400 -0.061 0.000 2.532 2072 K HA 0.450 4.772 4.320 0.004 0.000 0.265 2072 K C -1.115 175.463 176.600 -0.036 0.000 0.948 2072 K CA -0.759 55.497 56.287 -0.052 0.000 0.842 2072 K CB 1.228 33.637 32.500 -0.152 0.000 1.392 2072 K HN 0.479 nan 8.250 nan 0.000 0.436 2073 L N 0.866 122.119 121.223 0.050 0.000 2.476 2073 L HA 0.261 4.604 4.340 0.004 0.000 0.255 2073 L C 1.099 178.002 176.870 0.055 0.000 1.218 2073 L CA -0.281 54.602 54.840 0.072 0.000 0.819 2073 L CB 0.248 42.398 42.059 0.151 0.000 1.119 2073 L HN 0.778 nan 8.230 nan 0.000 0.485 2074 G N -0.501 108.327 108.800 0.046 0.000 2.365 2074 G HA2 0.086 4.048 3.960 0.004 0.000 0.249 2074 G HA3 0.086 4.048 3.960 0.004 0.000 0.249 2074 G C 0.391 175.396 174.900 0.173 0.000 1.288 2074 G CA -0.355 44.765 45.100 0.033 0.000 0.887 2074 G HN 0.425 nan 8.290 nan 0.000 0.524 2075 F N 0.441 120.333 119.950 -0.097 0.000 2.365 2075 F HA -0.007 4.523 4.527 0.005 0.000 0.300 2075 F C 2.606 178.342 175.800 -0.106 0.000 1.090 2075 F CA 0.700 58.625 58.000 -0.125 0.000 1.408 2075 F CB 0.018 38.919 39.000 -0.165 0.000 1.060 2075 F HN 0.384 nan 8.300 nan 0.000 0.534 2076 Q N -0.416 119.446 119.800 0.102 0.000 2.472 2076 Q HA -0.065 4.277 4.340 0.004 0.000 0.208 2076 Q C 0.794 176.796 176.000 0.002 0.000 0.958 2076 Q CA 0.651 56.468 55.803 0.025 0.000 0.932 2076 Q CB -0.201 28.544 28.738 0.011 0.000 1.007 2076 Q HN 0.423 nan 8.270 nan 0.000 0.508 2077 D N -0.114 120.295 120.400 0.014 0.000 2.340 2077 D HA 0.156 4.799 4.640 0.004 0.000 0.217 2077 D C 0.051 176.318 176.300 -0.054 0.000 1.081 2077 D CA 0.190 54.183 54.000 -0.010 0.000 0.842 2077 D CB 0.846 41.651 40.800 0.009 0.000 0.934 2077 D HN 0.152 nan 8.370 nan 0.000 0.511 2078 L N 0.813 121.996 121.223 -0.067 0.000 2.385 2078 L HA 0.456 4.799 4.340 0.004 0.000 0.273 2078 L C -0.273 176.518 176.870 -0.132 0.000 0.990 2078 L CA -0.602 54.172 54.840 -0.109 0.000 0.821 2078 L CB 2.890 44.869 42.059 -0.134 0.000 1.279 2078 L HN -0.246 nan 8.230 nan 0.000 0.412 2079 E N 2.288 122.409 120.200 -0.131 0.000 2.292 2079 E HA 0.602 4.954 4.350 0.004 0.000 0.272 2079 E C -1.876 174.484 176.600 -0.400 0.000 0.881 2079 E CA -0.619 55.647 56.400 -0.223 0.000 0.754 2079 E CB 2.885 32.495 29.700 -0.150 0.000 1.201 2079 E HN 0.312 nan 8.360 nan 0.000 0.425 2080 V N 5.880 125.494 119.914 -0.501 0.000 2.407 2080 V HA 0.422 4.545 4.120 0.004 0.000 0.291 2080 V C -0.235 175.570 176.094 -0.481 0.000 1.018 2080 V CA -0.538 61.360 62.300 -0.670 0.000 0.842 2080 V CB 1.090 32.443 31.823 -0.784 0.000 0.996 2080 V HN 0.632 nan 8.190 nan 0.000 0.426 2081 L N 3.773 124.614 121.223 -0.636 0.000 2.286 2081 L HA 0.696 5.039 4.340 0.004 0.000 0.265 2081 L C -0.248 176.432 176.870 -0.317 0.000 1.012 2081 L CA -0.936 53.656 54.840 -0.414 0.000 0.818 2081 L CB 1.895 43.719 42.059 -0.392 0.000 1.337 2081 L HN 0.487 nan 8.230 nan 0.000 0.438 2082 N N 1.154 119.850 118.700 -0.006 0.000 2.399 2082 N HA 0.250 4.992 4.740 0.004 0.000 0.295 2082 N C -1.099 174.581 175.510 0.283 0.000 1.048 2082 N CA -0.465 52.672 53.050 0.146 0.000 0.886 2082 N CB 1.480 40.035 38.487 0.113 0.000 1.185 2082 N HN 0.669 nan 8.380 nan 0.000 0.487 2083 N N 0.248 119.145 118.700 0.329 0.000 2.364 2083 N HA 0.103 4.846 4.740 0.004 0.000 0.264 2083 N C 0.398 175.967 175.510 0.098 0.000 1.263 2083 N CA -0.551 52.612 53.050 0.188 0.000 0.959 2083 N CB 1.245 39.735 38.487 0.004 0.000 1.204 2083 N HN 0.349 nan 8.380 nan 0.000 0.550 2084 E N 0.158 120.387 120.200 0.050 0.000 2.136 2084 E HA -0.262 4.090 4.350 0.004 0.000 0.208 2084 E C 1.568 178.192 176.600 0.041 0.000 1.035 2084 E CA 1.778 58.200 56.400 0.037 0.000 0.838 2084 E CB -0.187 29.523 29.700 0.016 0.000 0.748 2084 E HN 0.532 nan 8.360 nan 0.000 0.459 2085 R N -0.799 119.726 120.500 0.042 0.000 2.299 2085 R HA 0.091 4.433 4.340 0.004 0.000 0.197 2085 R C 1.302 177.639 176.300 0.061 0.000 0.971 2085 R CA 0.543 56.671 56.100 0.046 0.000 1.030 2085 R CB 0.375 30.700 30.300 0.043 0.000 0.932 2085 R HN 0.347 nan 8.270 nan 0.000 0.477 2086 G N 0.279 109.125 108.800 0.077 0.000 2.176 2086 G HA2 -0.284 3.679 3.960 0.004 0.000 0.232 2086 G HA3 -0.284 3.679 3.960 0.004 0.000 0.232 2086 G C 0.189 175.151 174.900 0.103 0.000 0.986 2086 G CA -0.106 45.045 45.100 0.086 0.000 0.643 2086 G HN 0.503 nan 8.290 nan 0.000 0.522 2087 A N 1.620 124.509 122.820 0.114 0.000 2.409 2087 A HA 0.698 5.020 4.320 0.004 0.000 0.262 2087 A C -1.477 176.217 177.584 0.183 0.000 1.113 2087 A CA -0.800 51.316 52.037 0.132 0.000 0.790 2087 A CB 0.617 19.692 19.000 0.125 0.000 1.046 2087 A HN 0.248 nan 8.150 nan 0.000 0.496 2088 P HA 0.451 nan 4.420 nan 0.000 0.284 2088 P C -1.379 176.002 177.300 0.134 0.000 1.253 2088 P CA 0.225 63.361 63.100 0.059 0.000 0.800 2088 P CB 0.708 32.383 31.700 -0.042 0.000 0.961 2089 Y N -0.610 119.635 120.300 -0.092 0.000 2.670 2089 Y HA 0.632 5.185 4.550 0.004 0.000 0.334 2089 Y C -1.534 174.278 175.900 -0.145 0.000 1.185 2089 Y CA -1.642 56.429 58.100 -0.048 0.000 1.053 2089 Y CB 0.612 39.073 38.460 0.002 0.000 1.298 2089 Y HN 0.021 nan 8.280 nan 0.000 0.459 2090 F N 2.161 122.098 119.950 -0.022 0.000 2.413 2090 F HA 0.310 4.839 4.527 0.003 0.000 0.359 2090 F C 1.306 177.056 175.800 -0.084 0.000 1.122 2090 F CA 0.300 58.205 58.000 -0.159 0.000 1.160 2090 F CB 1.614 40.536 39.000 -0.129 0.000 1.146 2090 F HN 0.728 nan 8.300 nan 0.000 0.514 2091 S N 1.411 117.028 115.700 -0.137 0.000 2.458 2091 S HA 0.114 4.586 4.470 0.004 0.000 0.223 2091 S C 0.448 175.071 174.600 0.038 0.000 1.019 2091 S CA 0.102 58.308 58.200 0.011 0.000 0.937 2091 S CB 0.115 63.247 63.200 -0.113 0.000 0.788 2091 S HN 0.523 nan 8.310 nan 0.000 0.511 2092 Q N 0.640 120.445 119.800 0.008 0.000 2.323 2092 Q HA 0.821 5.163 4.340 0.004 0.000 0.271 2092 Q C -1.200 174.781 176.000 -0.030 0.000 1.048 2092 Q CA -0.282 55.517 55.803 -0.006 0.000 0.792 2092 Q CB 2.126 30.843 28.738 -0.035 0.000 1.280 2092 Q HN 0.443 nan 8.270 nan 0.000 0.441 2093 A N 2.634 125.412 122.820 -0.070 0.000 2.582 2093 A HA 0.561 4.884 4.320 0.004 0.000 0.297 2093 A C -2.471 175.095 177.584 -0.031 0.000 1.059 2093 A CA -0.892 51.024 52.037 -0.201 0.000 0.705 2093 A CB 1.153 19.908 19.000 -0.408 0.000 1.279 2093 A HN 0.502 nan 8.150 nan 0.000 0.404 2094 P HA 0.178 nan 4.420 nan 0.000 0.259 2094 P C -0.372 177.076 177.300 0.246 0.000 1.480 2094 P CA 0.538 63.711 63.100 0.120 0.000 0.842 2094 P CB -0.506 31.267 31.700 0.123 0.000 1.513 2095 F N -0.120 119.879 119.950 0.082 0.000 2.538 2095 F HA 0.379 4.909 4.527 0.004 0.000 0.325 2095 F C 1.015 176.834 175.800 0.032 0.000 1.066 2095 F CA -0.586 57.467 58.000 0.089 0.000 0.946 2095 F CB 2.050 41.160 39.000 0.184 0.000 1.199 2095 F HN -0.361 nan 8.300 nan 0.000 0.473 2096 S N 1.648 116.880 115.700 -0.781 0.000 2.526 2096 S HA 0.237 4.709 4.470 0.004 0.000 0.220 2096 S C 0.751 174.906 174.600 -0.742 0.000 1.017 2096 S CA 0.101 57.960 58.200 -0.568 0.000 0.930 2096 S CB 0.674 63.665 63.200 -0.348 0.000 0.856 2096 S HN 0.834 nan 8.310 nan 0.000 0.497 2097 G N 1.596 109.446 108.800 -1.583 0.000 2.494 2097 G HA2 0.357 4.319 3.960 0.004 0.000 0.270 2097 G HA3 0.357 4.319 3.960 0.004 0.000 0.270 2097 G C -0.493 174.297 174.900 -0.184 0.000 1.423 2097 G CA -0.612 44.040 45.100 -0.746 0.000 1.055 2097 G HN 0.201 nan 8.290 nan 0.000 0.536 2098 K N -0.173 120.283 120.400 0.094 0.000 2.234 2098 K HA 0.364 4.686 4.320 0.004 0.000 0.282 2098 K C -0.626 175.998 176.600 0.041 0.000 1.039 2098 K CA 0.008 56.269 56.287 -0.043 0.000 0.928 2098 K CB 1.638 34.042 32.500 -0.161 0.000 1.039 2098 K HN 0.211 nan 8.250 nan 0.000 0.470 2099 I N 2.975 123.481 120.570 -0.106 0.000 2.328 2099 I HA 0.207 4.379 4.170 0.004 0.000 0.287 2099 I C -0.854 175.178 176.117 -0.142 0.000 1.012 2099 I CA -0.741 60.557 61.300 -0.003 0.000 1.195 2099 I CB 0.715 38.784 38.000 0.116 0.000 1.350 2099 I HN 0.433 nan 8.210 nan 0.000 0.464 2100 W N 7.884 129.285 121.300 0.169 0.000 2.291 2100 W HA 0.545 5.207 4.660 0.003 0.000 0.312 2100 W C -0.448 176.183 176.519 0.187 0.000 1.061 2100 W CA -0.594 56.846 57.345 0.158 0.000 1.296 2100 W CB 1.123 30.645 29.460 0.104 0.000 1.223 2100 W HN 0.288 nan 8.180 nan 0.000 0.421 2101 L N 3.266 124.732 121.223 0.406 0.000 2.354 2101 L HA 0.854 5.196 4.340 0.004 0.000 0.269 2101 L C -0.432 176.600 176.870 0.269 0.000 1.005 2101 L CA -0.345 54.707 54.840 0.353 0.000 0.819 2101 L CB 2.209 44.516 42.059 0.412 0.000 1.311 2101 L HN 0.175 nan 8.230 nan 0.000 0.423 2102 S N 3.748 119.574 115.700 0.211 0.000 2.543 2102 S HA 0.777 5.249 4.470 0.004 0.000 0.271 2102 S C -1.295 173.380 174.600 0.126 0.000 1.148 2102 S CA -0.535 57.761 58.200 0.161 0.000 0.914 2102 S CB 0.817 64.111 63.200 0.156 0.000 1.096 2102 S HN 0.563 nan 8.310 nan 0.000 0.471 2103 I N 2.505 123.137 120.570 0.104 0.000 2.608 2103 I HA 0.661 4.833 4.170 0.004 0.000 0.295 2103 I C -0.222 175.969 176.117 0.123 0.000 1.049 2103 I CA -0.603 60.752 61.300 0.092 0.000 1.063 2103 I CB 2.299 40.324 38.000 0.041 0.000 1.248 2103 I HN 0.549 nan 8.210 nan 0.000 0.424 2104 S N 3.756 119.547 115.700 0.151 0.000 2.579 2104 S HA 0.704 5.176 4.470 0.004 0.000 0.272 2104 S C -1.607 173.160 174.600 0.280 0.000 1.141 2104 S CA -0.475 57.840 58.200 0.192 0.000 0.843 2104 S CB 1.546 64.820 63.200 0.124 0.000 1.122 2104 S HN 0.852 nan 8.310 nan 0.000 0.468 2105 H N -0.356 118.762 119.070 0.080 0.000 3.068 2105 H HA 0.555 5.113 4.556 0.003 0.000 0.342 2105 H C -0.753 174.632 175.328 0.095 0.000 1.284 2105 H CA -0.258 55.849 56.048 0.098 0.000 1.181 2105 H CB 0.785 30.599 29.762 0.088 0.000 1.898 2105 H HN 0.761 nan 8.280 nan 0.000 0.540 2106 T N -1.303 113.291 114.554 0.067 0.000 2.855 2106 T HA 0.182 4.534 4.350 0.004 0.000 0.275 2106 T C 0.585 175.322 174.700 0.062 0.000 1.022 2106 T CA -0.300 61.788 62.100 -0.020 0.000 0.977 2106 T CB 0.823 69.750 68.868 0.099 0.000 1.559 2106 T HN 0.498 nan 8.240 nan 0.000 0.600 2107 D N 0.130 120.560 120.400 0.050 0.000 2.269 2107 D HA -0.008 4.634 4.640 0.004 0.000 0.208 2107 D C 1.900 178.211 176.300 0.019 0.000 0.963 2107 D CA 1.115 55.146 54.000 0.053 0.000 0.864 2107 D CB 0.201 41.018 40.800 0.027 0.000 0.936 2107 D HN 0.601 nan 8.370 nan 0.000 0.505 2108 Q N -1.293 118.501 119.800 -0.010 0.000 2.353 2108 Q HA 0.172 4.515 4.340 0.004 0.000 0.240 2108 Q C -0.138 175.540 176.000 -0.536 0.000 0.868 2108 Q CA 0.145 55.785 55.803 -0.271 0.000 0.944 2108 Q CB 1.115 29.645 28.738 -0.347 0.000 1.104 2108 Q HN 0.088 nan 8.270 nan 0.000 0.531 2109 F N -0.218 119.777 119.950 0.075 0.000 2.593 2109 F HA 0.604 5.133 4.527 0.002 0.000 0.320 2109 F C -0.529 175.348 175.800 0.128 0.000 1.060 2109 F CA -1.338 56.712 58.000 0.083 0.000 0.940 2109 F CB 1.877 40.915 39.000 0.063 0.000 1.268 2109 F HN -0.314 nan 8.300 nan 0.000 0.475 2110 V N 0.853 120.961 119.914 0.323 0.000 2.823 2110 V HA 0.789 4.911 4.120 0.004 0.000 0.312 2110 V C -1.061 175.165 176.094 0.220 0.000 1.072 2110 V CA -0.099 62.353 62.300 0.253 0.000 0.937 2110 V CB 2.244 34.162 31.823 0.159 0.000 1.013 2110 V HN 0.857 nan 8.190 nan 0.000 0.430 2111 T N 4.380 119.042 114.554 0.181 0.000 2.900 2111 T HA 0.872 5.224 4.350 0.004 0.000 0.295 2111 T C -0.945 173.826 174.700 0.118 0.000 1.044 2111 T CA 0.219 62.403 62.100 0.141 0.000 0.995 2111 T CB 1.511 70.448 68.868 0.115 0.000 1.072 2111 T HN 1.495 nan 8.240 nan 0.000 0.473 2112 A N 2.054 124.937 122.820 0.105 0.000 2.515 2112 A HA 0.828 5.150 4.320 0.004 0.000 0.298 2112 A C -0.741 176.902 177.584 0.099 0.000 1.059 2112 A CA -0.681 51.416 52.037 0.100 0.000 0.698 2112 A CB 1.998 21.051 19.000 0.088 0.000 1.289 2112 A HN 0.793 nan 8.150 nan 0.000 0.404 2113 S N 0.505 116.282 115.700 0.128 0.000 2.547 2113 S HA 0.698 5.170 4.470 0.004 0.000 0.281 2113 S C -1.569 173.148 174.600 0.196 0.000 1.118 2113 S CA -0.364 57.921 58.200 0.143 0.000 0.947 2113 S CB 1.365 64.667 63.200 0.170 0.000 1.053 2113 S HN 1.158 nan 8.310 nan 0.000 0.482 2114 V N 5.870 125.895 119.914 0.186 0.000 2.577 2114 V HA 0.568 4.690 4.120 0.004 0.000 0.303 2114 V C -0.757 175.479 176.094 0.236 0.000 1.042 2114 V CA -0.557 61.865 62.300 0.203 0.000 0.872 2114 V CB 1.659 33.552 31.823 0.118 0.000 0.998 2114 V HN 0.851 nan 8.190 nan 0.000 0.423 2115 I N 5.568 126.294 120.570 0.258 0.000 2.406 2115 I HA 0.470 4.642 4.170 0.004 0.000 0.290 2115 I C -0.585 175.641 176.117 0.181 0.000 0.999 2115 I CA -0.512 60.914 61.300 0.210 0.000 1.124 2115 I CB 1.743 39.848 38.000 0.174 0.000 1.289 2115 I HN 0.314 nan 8.210 nan 0.000 0.441 2116 L N 6.039 127.264 121.223 0.004 0.000 2.307 2116 L HA 0.523 4.865 4.340 0.004 0.000 0.282 2116 L C -0.110 176.838 176.870 0.131 0.000 1.051 2116 L CA -0.324 54.462 54.840 -0.090 0.000 0.804 2116 L CB 1.456 43.169 42.059 -0.577 0.000 1.197 2116 L HN 0.635 nan 8.230 nan 0.000 0.431 2117 E N 2.174 122.571 120.200 0.328 0.000 2.248 2117 E HA 0.394 4.746 4.350 0.004 0.000 0.267 2117 E C -1.320 175.481 176.600 0.335 0.000 0.877 2117 E CA -0.558 56.035 56.400 0.322 0.000 0.759 2117 E CB 2.521 32.459 29.700 0.396 0.000 1.182 2117 E HN 0.512 nan 8.360 nan 0.000 0.418 2118 E N 0.000 120.337 120.200 0.229 0.000 2.725 2118 E HA 0.000 4.352 4.350 0.004 0.000 0.291 2118 E CA 0.000 56.488 56.400 0.147 0.000 0.976 2118 E CB 0.000 29.784 29.700 0.140 0.000 0.812 2118 E HN 0.000 nan 8.360 nan 0.000 0.440