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 1ftf_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 0.000 176.344 176.300 0.074 0.000 1.140 2003 M CA 0.000 55.331 55.300 0.051 0.000 0.988 2003 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2004 I N 3.553 124.152 120.570 0.049 0.000 2.556 2004 I HA 0.229 4.404 4.170 0.008 0.000 0.284 2004 I C 1.130 177.273 176.117 0.044 0.000 1.114 2004 I CA -0.390 60.940 61.300 0.050 0.000 1.418 2004 I CB 1.529 39.532 38.000 0.005 0.000 1.394 2004 I HN 0.714 nan 8.210 nan 0.000 0.552 2005 V N 2.117 122.058 119.914 0.046 0.000 3.346 2005 V HA 0.645 4.770 4.120 0.008 0.000 0.309 2005 V C 0.406 176.450 176.094 -0.083 0.000 1.457 2005 V CA 0.047 62.354 62.300 0.013 0.000 1.069 2005 V CB -0.060 31.820 31.823 0.094 0.000 0.944 2005 V HN 0.899 nan 8.190 nan 0.000 0.449 2006 G N -0.461 108.287 108.800 -0.087 0.000 2.404 2006 G HA2 0.506 4.471 3.960 0.008 0.000 0.298 2006 G HA3 0.506 4.471 3.960 0.008 0.000 0.298 2006 G C -2.208 172.677 174.900 -0.024 0.000 1.577 2006 G CA -0.493 44.531 45.100 -0.127 0.000 0.847 2006 G HN 0.646 nan 8.290 nan 0.000 0.598 2007 H N -0.655 118.332 119.070 -0.139 0.000 2.947 2007 H HA 0.768 5.329 4.556 0.008 0.000 0.354 2007 H C -0.178 175.095 175.328 -0.091 0.000 1.085 2007 H CA 0.182 56.176 56.048 -0.091 0.000 1.253 2007 H CB 1.892 31.624 29.762 -0.049 0.000 1.757 2007 H HN 1.208 nan 8.280 nan 0.000 0.523 2008 G N 3.993 112.577 108.800 -0.360 0.000 2.706 2008 G HA2 0.556 4.521 3.960 0.008 0.000 0.297 2008 G HA3 0.556 4.521 3.960 0.008 0.000 0.297 2008 G C -1.321 173.408 174.900 -0.284 0.000 1.403 2008 G CA -0.647 44.243 45.100 -0.350 0.000 0.954 2008 G HN 0.802 nan 8.290 nan 0.000 0.500 2009 I N -1.330 119.110 120.570 -0.217 0.000 2.934 2009 I HA 0.951 5.126 4.170 0.008 0.000 0.306 2009 I C -1.845 174.260 176.117 -0.020 0.000 1.110 2009 I CA -1.135 60.115 61.300 -0.084 0.000 1.019 2009 I CB 2.973 40.922 38.000 -0.084 0.000 1.227 2009 I HN 0.467 nan 8.210 nan 0.000 0.434 2010 D N 3.359 123.783 120.400 0.040 0.000 2.803 2010 D HA 0.637 5.282 4.640 0.008 0.000 0.218 2010 D C -1.635 174.724 176.300 0.098 0.000 1.245 2010 D CA -0.300 53.747 54.000 0.078 0.000 0.821 2010 D CB 2.406 43.283 40.800 0.128 0.000 1.626 2010 D HN 0.667 nan 8.370 nan 0.000 0.487 2011 I N 2.048 122.672 120.570 0.091 0.000 2.509 2011 I HA 0.491 4.666 4.170 0.008 0.000 0.293 2011 I C -0.414 175.777 176.117 0.122 0.000 1.020 2011 I CA -0.834 60.520 61.300 0.091 0.000 1.088 2011 I CB 1.935 39.940 38.000 0.008 0.000 1.267 2011 I HN 0.152 nan 8.210 nan 0.000 0.430 2012 E N 4.299 124.593 120.200 0.157 0.000 2.266 2012 E HA 0.306 4.661 4.350 0.008 0.000 0.268 2012 E C -1.228 175.478 176.600 0.177 0.000 0.879 2012 E CA -0.724 55.742 56.400 0.110 0.000 0.762 2012 E CB 2.916 32.643 29.700 0.046 0.000 1.199 2012 E HN 0.553 nan 8.360 nan 0.000 0.422 2013 E N 3.259 123.533 120.200 0.123 0.000 2.200 2013 E HA 0.139 4.493 4.350 0.008 0.000 0.283 2013 E C 0.900 177.467 176.600 -0.055 0.000 1.015 2013 E CA -0.232 56.219 56.400 0.084 0.000 0.819 2013 E CB 0.661 30.404 29.700 0.071 0.000 1.081 2013 E HN 0.462 nan 8.360 nan 0.000 0.397 2014 L N 3.776 124.942 121.223 -0.096 0.000 2.042 2014 L HA -0.241 4.104 4.340 0.008 0.000 0.210 2014 L C 2.405 179.214 176.870 -0.102 0.000 1.076 2014 L CA 1.477 56.266 54.840 -0.084 0.000 0.749 2014 L CB -0.731 41.277 42.059 -0.085 0.000 0.893 2014 L HN 0.684 nan 8.230 nan 0.000 0.432 2015 A N -0.113 122.633 122.820 -0.125 0.000 1.948 2015 A HA -0.217 4.108 4.320 0.008 0.000 0.220 2015 A C 2.518 180.027 177.584 -0.124 0.000 1.177 2015 A CA 2.262 54.231 52.037 -0.113 0.000 0.636 2015 A CB -0.596 18.336 19.000 -0.112 0.000 0.815 2015 A HN 0.446 nan 8.150 nan 0.000 0.449 2016 S N -0.079 115.538 115.700 -0.138 0.000 2.368 2016 S HA -0.094 4.381 4.470 0.008 0.000 0.224 2016 S C 1.790 176.228 174.600 -0.271 0.000 1.029 2016 S CA 1.270 59.360 58.200 -0.184 0.000 0.988 2016 S CB -0.339 62.752 63.200 -0.182 0.000 0.838 2016 S HN 0.472 nan 8.310 nan 0.000 0.462 2017 I N 2.782 123.202 120.570 -0.249 0.000 2.142 2017 I HA -0.193 3.982 4.170 0.008 0.000 0.240 2017 I C 2.592 178.559 176.117 -0.249 0.000 1.078 2017 I CA 1.495 62.637 61.300 -0.264 0.000 1.343 2017 I CB -1.686 36.255 38.000 -0.098 0.000 1.046 2017 I HN 0.503 nan 8.210 nan 0.000 0.405 2018 E N 0.528 120.645 120.200 -0.137 0.000 2.058 2018 E HA -0.182 4.173 4.350 0.008 0.000 0.194 2018 E C 2.215 178.730 176.600 -0.141 0.000 0.997 2018 E CA 1.674 58.018 56.400 -0.093 0.000 0.801 2018 E CB -0.545 29.123 29.700 -0.053 0.000 0.746 2018 E HN 0.258 nan 8.360 nan 0.000 0.450 2019 S N 0.946 116.549 115.700 -0.162 0.000 2.383 2019 S HA -0.156 4.318 4.470 0.008 0.000 0.229 2019 S C 2.135 176.610 174.600 -0.208 0.000 1.030 2019 S CA 1.090 59.200 58.200 -0.150 0.000 1.002 2019 S CB -0.291 62.830 63.200 -0.132 0.000 0.829 2019 S HN 0.494 nan 8.310 nan 0.000 0.467 2020 A N 0.774 123.355 122.820 -0.398 0.000 1.930 2020 A HA -0.011 4.314 4.320 0.008 0.000 0.217 2020 A C 2.182 179.439 177.584 -0.544 0.000 1.175 2020 A CA 1.215 52.852 52.037 -0.667 0.000 0.627 2020 A CB -0.694 17.399 19.000 -1.512 0.000 0.815 2020 A HN 0.357 nan 8.150 nan 0.000 0.443 2021 V N -0.071 119.603 119.914 -0.400 0.000 3.026 2021 V HA -0.159 3.966 4.120 0.008 0.000 0.265 2021 V C 2.415 178.513 176.094 0.007 0.000 1.121 2021 V CA 2.184 64.457 62.300 -0.046 0.000 1.142 2021 V CB -0.954 30.912 31.823 0.072 0.000 0.730 2021 V HN 0.624 nan 8.190 nan 0.000 0.503 2022 T N -0.763 113.761 114.554 -0.050 0.000 2.904 2022 T HA -0.026 4.329 4.350 0.008 0.000 0.243 2022 T C 2.046 176.719 174.700 -0.046 0.000 1.024 2022 T CA 0.585 62.666 62.100 -0.033 0.000 1.158 2022 T CB -0.126 68.712 68.868 -0.050 0.000 0.867 2022 T HN 0.191 nan 8.240 nan 0.000 0.429 2023 R N 1.388 121.851 120.500 -0.061 0.000 2.285 2023 R HA 0.018 4.363 4.340 0.008 0.000 0.213 2023 R C -0.589 175.411 176.300 -0.500 0.000 1.068 2023 R CA 0.776 56.752 56.100 -0.207 0.000 1.004 2023 R CB -0.464 29.741 30.300 -0.157 0.000 0.873 2023 R HN 0.498 nan 8.270 nan 0.000 0.467 2024 H N -1.261 117.807 119.070 -0.004 0.000 3.162 2024 H HA 0.214 4.775 4.556 0.008 0.000 0.309 2024 H C -0.079 175.306 175.328 0.096 0.000 1.156 2024 H CA -0.518 55.568 56.048 0.063 0.000 1.586 2024 H CB 1.284 31.124 29.762 0.131 0.000 1.740 2024 H HN 0.082 nan 8.280 nan 0.000 0.525 2025 E N 2.383 122.659 120.200 0.128 0.000 2.147 2025 E HA -0.151 4.204 4.350 0.008 0.000 0.199 2025 E C 1.664 178.347 176.600 0.137 0.000 1.005 2025 E CA 1.399 57.865 56.400 0.111 0.000 0.810 2025 E CB 0.137 29.876 29.700 0.064 0.000 0.736 2025 E HN 0.740 nan 8.360 nan 0.000 0.460 2026 G N -0.446 108.439 108.800 0.141 0.000 3.448 2026 G HA2 -0.017 3.948 3.960 0.008 0.000 0.261 2026 G HA3 -0.017 3.948 3.960 0.008 0.000 0.261 2026 G C 0.678 175.627 174.900 0.082 0.000 1.173 2026 G CA -0.503 44.653 45.100 0.094 0.000 0.835 2026 G HN 0.119 nan 8.290 nan 0.000 0.534 2027 F N 2.352 122.308 119.950 0.010 0.000 2.069 2027 F HA -0.081 4.451 4.527 0.008 0.000 0.298 2027 F C 2.598 178.318 175.800 -0.134 0.000 1.113 2027 F CA 1.814 59.782 58.000 -0.053 0.000 1.214 2027 F CB -0.194 38.795 39.000 -0.020 0.000 0.978 2027 F HN 0.235 nan 8.300 nan 0.000 0.474 2028 A N 0.097 122.859 122.820 -0.097 0.000 1.892 2028 A HA -0.307 4.018 4.320 0.008 0.000 0.218 2028 A C 2.161 179.522 177.584 -0.372 0.000 1.188 2028 A CA 2.217 54.039 52.037 -0.358 0.000 0.631 2028 A CB -0.980 17.766 19.000 -0.424 0.000 0.822 2028 A HN 0.400 nan 8.150 nan 0.000 0.447 2029 K N 0.035 120.311 120.400 -0.207 0.000 2.152 2029 K HA -0.122 4.203 4.320 0.008 0.000 0.206 2029 K C 2.047 178.526 176.600 -0.203 0.000 1.048 2029 K CA 1.657 57.853 56.287 -0.152 0.000 0.933 2029 K CB -0.188 32.273 32.500 -0.065 0.000 0.721 2029 K HN 0.540 nan 8.250 nan 0.000 0.447 2030 R N -0.737 119.585 120.500 -0.297 0.000 2.161 2030 R HA 0.058 4.403 4.340 0.008 0.000 0.213 2030 R C 2.057 178.051 176.300 -0.510 0.000 1.055 2030 R CA 0.942 56.842 56.100 -0.334 0.000 0.996 2030 R CB -0.051 30.046 30.300 -0.339 0.000 0.901 2030 R HN 0.045 nan 8.270 nan 0.000 0.456 2031 V N 1.549 121.031 119.914 -0.720 0.000 2.535 2031 V HA 0.017 4.142 4.120 0.008 0.000 0.246 2031 V C 1.206 177.112 176.094 -0.314 0.000 1.045 2031 V CA 0.982 62.788 62.300 -0.823 0.000 1.058 2031 V CB -0.064 31.229 31.823 -0.883 0.000 0.689 2031 V HN 0.089 nan 8.190 nan 0.000 0.461 2032 L N 0.314 121.375 121.223 -0.269 0.000 2.331 2032 L HA 0.453 4.798 4.340 0.008 0.000 0.275 2032 L C 0.723 177.540 176.870 -0.088 0.000 1.022 2032 L CA -0.423 54.334 54.840 -0.139 0.000 0.812 2032 L CB 1.627 43.604 42.059 -0.136 0.000 1.257 2032 L HN 0.200 nan 8.230 nan 0.000 0.435 2033 T N -1.379 113.146 114.554 -0.047 0.000 2.732 2033 T HA 0.317 4.672 4.350 0.008 0.000 0.287 2033 T C 1.233 175.922 174.700 -0.019 0.000 0.993 2033 T CA -0.013 62.066 62.100 -0.034 0.000 0.966 2033 T CB 1.106 69.955 68.868 -0.031 0.000 1.047 2033 T HN 0.636 nan 8.240 nan 0.000 0.527 2034 A N 0.029 122.841 122.820 -0.013 0.000 1.877 2034 A HA 0.014 4.339 4.320 0.008 0.000 0.216 2034 A C 2.234 179.823 177.584 0.009 0.000 1.186 2034 A CA 1.437 53.473 52.037 -0.002 0.000 0.620 2034 A CB -1.131 17.868 19.000 -0.002 0.000 0.822 2034 A HN 0.713 nan 8.150 nan 0.000 0.443 2035 L N -0.066 121.160 121.223 0.005 0.000 2.046 2035 L HA -0.128 4.217 4.340 0.008 0.000 0.208 2035 L C 2.259 179.149 176.870 0.033 0.000 1.077 2035 L CA 2.192 57.039 54.840 0.012 0.000 0.747 2035 L CB -0.566 41.494 42.059 0.002 0.000 0.896 2035 L HN 0.513 nan 8.230 nan 0.000 0.432 2036 E N -1.641 118.589 120.200 0.051 0.000 2.150 2036 E HA -0.206 4.149 4.350 0.008 0.000 0.193 2036 E C 2.125 178.810 176.600 0.142 0.000 0.985 2036 E CA 0.884 57.372 56.400 0.146 0.000 0.814 2036 E CB -0.074 29.705 29.700 0.132 0.000 0.752 2036 E HN 0.342 nan 8.360 nan 0.000 0.466 2037 M N 0.442 120.091 119.600 0.080 0.000 2.132 2037 M HA -0.140 4.345 4.480 0.008 0.000 0.263 2037 M C 1.819 178.187 176.300 0.112 0.000 1.065 2037 M CA 1.531 56.899 55.300 0.113 0.000 1.122 2037 M CB -0.569 32.067 32.600 0.060 0.000 1.365 2037 M HN 0.044 nan 8.290 nan 0.000 0.411 2038 E N -0.702 119.524 120.200 0.043 0.000 2.153 2038 E HA -0.230 4.125 4.350 0.008 0.000 0.194 2038 E C 2.046 178.618 176.600 -0.046 0.000 0.988 2038 E CA 1.121 57.524 56.400 0.005 0.000 0.811 2038 E CB -0.014 29.686 29.700 -0.001 0.000 0.746 2038 E HN 0.211 nan 8.360 nan 0.000 0.466 2039 R N 0.282 120.729 120.500 -0.088 0.000 2.062 2039 R HA -0.098 4.247 4.340 0.008 0.000 0.226 2039 R C 1.902 177.985 176.300 -0.363 0.000 1.125 2039 R CA 1.222 57.175 56.100 -0.245 0.000 0.966 2039 R CB -0.932 29.158 30.300 -0.350 0.000 0.861 2039 R HN 0.197 nan 8.270 nan 0.000 0.433 2040 F N 1.596 121.242 119.950 -0.508 0.000 2.091 2040 F HA -0.228 4.304 4.527 0.007 0.000 0.299 2040 F C 1.928 177.620 175.800 -0.179 0.000 1.103 2040 F CA 2.516 60.298 58.000 -0.362 0.000 1.228 2040 F CB -0.894 38.051 39.000 -0.092 0.000 0.984 2040 F HN 0.268 nan 8.300 nan 0.000 0.477 2041 T N -3.354 111.107 114.554 -0.155 0.000 3.072 2041 T HA -0.055 4.300 4.350 0.008 0.000 0.266 2041 T C 1.850 176.421 174.700 -0.214 0.000 1.127 2041 T CA 1.192 63.162 62.100 -0.216 0.000 1.107 2041 T CB -0.527 68.317 68.868 -0.040 0.000 0.910 2041 T HN 0.234 nan 8.240 nan 0.000 0.513 2042 S N 0.351 115.930 115.700 -0.203 0.000 2.548 2042 S HA 0.429 4.904 4.470 0.008 0.000 0.215 2042 S C 0.538 175.033 174.600 -0.175 0.000 0.976 2042 S CA -0.345 57.760 58.200 -0.159 0.000 0.908 2042 S CB -0.152 62.975 63.200 -0.122 0.000 0.781 2042 S HN 0.452 nan 8.310 nan 0.000 0.519 2043 L N 0.825 121.901 121.223 -0.246 0.000 2.376 2043 L HA 0.613 4.958 4.340 0.008 0.000 0.267 2043 L C -0.024 176.715 176.870 -0.218 0.000 1.035 2043 L CA -0.705 54.012 54.840 -0.204 0.000 0.800 2043 L CB 1.097 43.034 42.059 -0.203 0.000 1.290 2043 L HN -0.063 nan 8.230 nan 0.000 0.462 2044 K N -1.165 119.145 120.400 -0.150 0.000 2.533 2044 K HA 0.535 4.860 4.320 0.008 0.000 0.272 2044 K C 0.056 176.605 176.600 -0.086 0.000 0.985 2044 K CA 0.105 56.312 56.287 -0.132 0.000 0.876 2044 K CB 1.918 34.359 32.500 -0.098 0.000 1.452 2044 K HN 0.693 nan 8.250 nan 0.000 0.439 2045 G N 2.096 110.853 108.800 -0.072 0.000 2.634 2045 G HA2 -0.396 3.569 3.960 0.008 0.000 0.309 2045 G HA3 -0.396 3.569 3.960 0.008 0.000 0.309 2045 G C 0.708 175.592 174.900 -0.026 0.000 1.265 2045 G CA 0.789 45.864 45.100 -0.041 0.000 0.998 2045 G HN 0.769 nan 8.290 nan 0.000 0.551 2046 R N 0.106 120.596 120.500 -0.016 0.000 2.080 2046 R HA -0.047 4.298 4.340 0.008 0.000 0.236 2046 R C 2.900 179.198 176.300 -0.004 0.000 1.137 2046 R CA 1.771 57.866 56.100 -0.008 0.000 0.943 2046 R CB -0.344 29.954 30.300 -0.005 0.000 0.846 2046 R HN 0.545 nan 8.270 nan 0.000 0.431 2047 R N 0.636 121.133 120.500 -0.005 0.000 2.105 2047 R HA -0.203 4.142 4.340 0.008 0.000 0.239 2047 R C 2.410 178.738 176.300 0.048 0.000 1.135 2047 R CA 1.517 57.622 56.100 0.009 0.000 0.967 2047 R CB -0.274 30.029 30.300 0.005 0.000 0.861 2047 R HN 0.409 nan 8.270 nan 0.000 0.442 2048 Q N 0.506 120.310 119.800 0.005 0.000 2.046 2048 Q HA -0.144 4.201 4.340 0.008 0.000 0.200 2048 Q C 2.047 178.186 176.000 0.232 0.000 0.975 2048 Q CA 1.132 56.937 55.803 0.003 0.000 0.836 2048 Q CB 0.172 28.776 28.738 -0.224 0.000 0.896 2048 Q HN 0.208 nan 8.270 nan 0.000 0.428 2049 I N 1.186 121.850 120.570 0.157 0.000 2.226 2049 I HA -0.233 3.942 4.170 0.008 0.000 0.245 2049 I C 2.338 178.545 176.117 0.150 0.000 1.100 2049 I CA 1.422 62.831 61.300 0.182 0.000 1.374 2049 I CB -1.330 36.718 38.000 0.079 0.000 1.057 2049 I HN 0.328 nan 8.210 nan 0.000 0.413 2050 E N 0.739 120.983 120.200 0.074 0.000 2.118 2050 E HA -0.286 4.069 4.350 0.008 0.000 0.195 2050 E C 2.291 178.923 176.600 0.053 0.000 0.992 2050 E CA 1.462 57.854 56.400 -0.013 0.000 0.804 2050 E CB -0.615 28.986 29.700 -0.165 0.000 0.741 2050 E HN 0.497 nan 8.360 nan 0.000 0.458 2051 Y N 0.076 120.407 120.300 0.053 0.000 2.114 2051 Y HA -0.196 4.359 4.550 0.008 0.000 0.284 2051 Y C 2.100 178.072 175.900 0.120 0.000 1.143 2051 Y CA 1.986 60.142 58.100 0.094 0.000 1.135 2051 Y CB -0.575 37.979 38.460 0.156 0.000 0.980 2051 Y HN 0.242 nan 8.280 nan 0.000 0.499 2052 L N 0.830 122.255 121.223 0.336 0.000 2.012 2052 L HA -0.141 4.204 4.340 0.008 0.000 0.210 2052 L C 2.394 179.341 176.870 0.129 0.000 1.073 2052 L CA 2.313 57.255 54.840 0.170 0.000 0.748 2052 L CB -1.433 40.735 42.059 0.183 0.000 0.891 2052 L HN 0.300 nan 8.230 nan 0.000 0.431 2053 A N -0.678 122.220 122.820 0.131 0.000 1.930 2053 A HA -0.024 4.301 4.320 0.008 0.000 0.217 2053 A C 2.325 179.988 177.584 0.132 0.000 1.175 2053 A CA 1.426 53.539 52.037 0.126 0.000 0.627 2053 A CB -1.517 17.520 19.000 0.061 0.000 0.815 2053 A HN 0.543 nan 8.150 nan 0.000 0.443 2054 G N -0.922 107.899 108.800 0.034 0.000 2.408 2054 G HA2 -0.165 3.800 3.960 0.008 0.000 0.217 2054 G HA3 -0.165 3.800 3.960 0.008 0.000 0.217 2054 G C 1.688 176.568 174.900 -0.034 0.000 1.150 2054 G CA 0.958 46.059 45.100 0.002 0.000 0.776 2054 G HN 0.429 nan 8.290 nan 0.000 0.542 2055 R N -0.546 119.879 120.500 -0.125 0.000 2.092 2055 R HA 0.006 4.351 4.340 0.008 0.000 0.231 2055 R C 2.083 178.411 176.300 0.046 0.000 1.119 2055 R CA 0.767 56.773 56.100 -0.157 0.000 0.970 2055 R CB -0.658 29.486 30.300 -0.260 0.000 0.864 2055 R HN 0.586 nan 8.270 nan 0.000 0.440 2056 W N 0.711 122.014 121.300 0.006 0.000 2.355 2056 W HA -0.105 4.560 4.660 0.009 0.000 0.309 2056 W C 1.620 178.201 176.519 0.103 0.000 1.206 2056 W CA 1.655 59.075 57.345 0.125 0.000 1.284 2056 W CB -0.574 28.984 29.460 0.163 0.000 1.145 2056 W HN 0.057 nan 8.180 nan 0.000 0.502 2057 S N 0.959 116.920 115.700 0.434 0.000 2.359 2057 S HA -0.178 4.297 4.470 0.008 0.000 0.224 2057 S C 2.158 176.874 174.600 0.193 0.000 1.035 2057 S CA 2.017 60.407 58.200 0.316 0.000 1.018 2057 S CB -0.900 62.434 63.200 0.223 0.000 0.876 2057 S HN 0.342 nan 8.310 nan 0.000 0.448 2058 A N 1.735 124.634 122.820 0.132 0.000 1.883 2058 A HA -0.162 4.163 4.320 0.008 0.000 0.217 2058 A C 2.043 179.789 177.584 0.271 0.000 1.186 2058 A CA 1.618 53.745 52.037 0.150 0.000 0.624 2058 A CB -0.473 18.494 19.000 -0.054 0.000 0.822 2058 A HN 0.477 nan 8.150 nan 0.000 0.444 2059 K N -0.826 119.645 120.400 0.118 0.000 2.097 2059 K HA -0.160 4.165 4.320 0.008 0.000 0.205 2059 K C 2.092 178.688 176.600 -0.006 0.000 1.050 2059 K CA 1.467 57.798 56.287 0.073 0.000 0.938 2059 K CB -0.056 32.360 32.500 -0.140 0.000 0.718 2059 K HN 0.540 nan 8.250 nan 0.000 0.442 2060 E N 1.334 121.493 120.200 -0.069 0.000 2.072 2060 E HA -0.085 4.269 4.350 0.008 0.000 0.190 2060 E C 1.796 178.407 176.600 0.019 0.000 0.982 2060 E CA 1.330 57.688 56.400 -0.070 0.000 0.803 2060 E CB -0.150 29.564 29.700 0.022 0.000 0.755 2060 E HN 0.227 nan 8.360 nan 0.000 0.453 2061 A N 0.109 122.982 122.820 0.089 0.000 1.908 2061 A HA -0.149 4.175 4.320 0.008 0.000 0.218 2061 A C 2.228 179.828 177.584 0.028 0.000 1.181 2061 A CA 1.547 53.623 52.037 0.064 0.000 0.627 2061 A CB -1.023 18.050 19.000 0.122 0.000 0.818 2061 A HN 0.488 nan 8.150 nan 0.000 0.445 2062 F N 1.213 121.132 119.950 -0.052 0.000 2.113 2062 F HA -0.129 4.403 4.527 0.008 0.000 0.297 2062 F C 2.541 178.208 175.800 -0.222 0.000 1.103 2062 F CA 1.897 59.773 58.000 -0.205 0.000 1.248 2062 F CB -0.409 38.372 39.000 -0.366 0.000 0.999 2062 F HN 0.190 nan 8.300 nan 0.000 0.475 2063 S N 0.527 116.221 115.700 -0.010 0.000 2.370 2063 S HA -0.232 4.243 4.470 0.008 0.000 0.226 2063 S C 1.865 176.328 174.600 -0.227 0.000 1.033 2063 S CA 1.719 59.843 58.200 -0.128 0.000 1.011 2063 S CB -0.389 62.749 63.200 -0.103 0.000 0.852 2063 S HN 0.409 nan 8.310 nan 0.000 0.457 2064 K N 1.227 121.519 120.400 -0.180 0.000 2.148 2064 K HA 0.090 4.415 4.320 0.008 0.000 0.204 2064 K C 2.299 178.757 176.600 -0.236 0.000 1.050 2064 K CA 0.970 57.154 56.287 -0.171 0.000 0.942 2064 K CB -0.241 32.185 32.500 -0.123 0.000 0.724 2064 K HN 0.338 nan 8.250 nan 0.000 0.446 2065 A N 0.917 123.541 122.820 -0.327 0.000 2.015 2065 A HA -0.078 4.247 4.320 0.008 0.000 0.219 2065 A C 1.905 179.207 177.584 -0.469 0.000 1.163 2065 A CA 1.101 52.910 52.037 -0.380 0.000 0.646 2065 A CB -0.184 18.541 19.000 -0.458 0.000 0.806 2065 A HN 0.127 nan 8.150 nan 0.000 0.448 2066 M N -1.383 117.877 119.600 -0.567 0.000 2.561 2066 M HA 0.129 4.614 4.480 0.008 0.000 0.238 2066 M C 1.436 177.576 176.300 -0.266 0.000 1.131 2066 M CA 0.992 56.006 55.300 -0.478 0.000 1.046 2066 M CB -0.562 31.733 32.600 -0.508 0.000 1.532 2066 M HN 0.742 nan 8.290 nan 0.000 0.497 2067 G N 1.191 109.857 108.800 -0.224 0.000 2.141 2067 G HA2 -0.243 3.722 3.960 0.008 0.000 0.231 2067 G HA3 -0.243 3.722 3.960 0.008 0.000 0.231 2067 G C 0.389 175.218 174.900 -0.117 0.000 0.984 2067 G CA 0.670 45.683 45.100 -0.145 0.000 0.660 2067 G HN 0.538 nan 8.290 nan 0.000 0.525 2068 T N -2.851 111.624 114.554 -0.132 0.000 2.544 2068 T HA 0.833 5.188 4.350 0.008 0.000 0.244 2068 T C 0.462 175.101 174.700 -0.101 0.000 0.829 2068 T CA 0.268 62.307 62.100 -0.101 0.000 1.210 2068 T CB 1.770 70.583 68.868 -0.093 0.000 1.487 2068 T HN 1.639 nan 8.240 nan 0.000 0.488 2069 G N -0.541 108.200 108.800 -0.098 0.000 2.533 2069 G HA2 0.580 4.545 3.960 0.008 0.000 0.304 2069 G HA3 0.580 4.545 3.960 0.008 0.000 0.304 2069 G C 0.235 175.025 174.900 -0.184 0.000 1.263 2069 G CA -0.626 44.408 45.100 -0.111 0.000 0.964 2069 G HN 0.674 nan 8.290 nan 0.000 0.479 2070 I N 1.220 121.617 120.570 -0.288 0.000 2.286 2070 I HA -0.101 4.074 4.170 0.008 0.000 0.248 2070 I C 2.566 178.311 176.117 -0.620 0.000 1.115 2070 I CA 1.990 62.953 61.300 -0.561 0.000 1.392 2070 I CB -0.001 37.432 38.000 -0.944 0.000 1.065 2070 I HN 0.435 nan 8.210 nan 0.000 0.418 2071 S N -0.323 115.155 115.700 -0.370 0.000 2.447 2071 S HA -0.144 4.331 4.470 0.008 0.000 0.233 2071 S C 1.976 176.508 174.600 -0.113 0.000 1.006 2071 S CA 1.251 59.352 58.200 -0.166 0.000 0.957 2071 S CB -0.253 62.953 63.200 0.009 0.000 0.773 2071 S HN 0.547 nan 8.310 nan 0.000 0.507 2072 K N 0.194 120.518 120.400 -0.127 0.000 2.202 2072 K HA 0.195 4.520 4.320 0.008 0.000 0.201 2072 K C 1.940 178.485 176.600 -0.093 0.000 1.051 2072 K CA 0.272 56.510 56.287 -0.082 0.000 0.977 2072 K CB -0.218 32.243 32.500 -0.065 0.000 0.792 2072 K HN 0.235 nan 8.250 nan 0.000 0.469 2073 L N 0.945 122.086 121.223 -0.136 0.000 2.109 2073 L HA 0.018 4.363 4.340 0.008 0.000 0.207 2073 L C 0.334 177.128 176.870 -0.126 0.000 1.086 2073 L CA 1.924 56.697 54.840 -0.111 0.000 0.760 2073 L CB -0.934 41.063 42.059 -0.103 0.000 0.910 2073 L HN 0.413 nan 8.230 nan 0.000 0.437 2074 G N -1.417 107.257 108.800 -0.210 0.000 3.434 2074 G HA2 -0.220 3.744 3.960 0.008 0.000 0.686 2074 G HA3 -0.220 3.744 3.960 0.008 0.000 0.686 2074 G C -0.007 174.777 174.900 -0.195 0.000 1.099 2074 G CA -0.131 44.880 45.100 -0.148 0.000 0.931 2074 G HN 0.155 nan 8.290 nan 0.000 0.520 2075 F N 0.684 120.532 119.950 -0.171 0.000 2.161 2075 F HA -0.114 4.418 4.527 0.007 0.000 0.300 2075 F C 2.802 178.509 175.800 -0.156 0.000 1.089 2075 F CA 1.956 59.833 58.000 -0.206 0.000 1.282 2075 F CB 0.008 38.848 39.000 -0.266 0.000 1.010 2075 F HN 0.473 nan 8.300 nan 0.000 0.485 2076 Q N -0.049 119.789 119.800 0.064 0.000 2.436 2076 Q HA -0.126 4.219 4.340 0.008 0.000 0.209 2076 Q C 0.796 176.781 176.000 -0.024 0.000 0.965 2076 Q CA 1.094 56.900 55.803 0.005 0.000 0.910 2076 Q CB -0.529 28.209 28.738 -0.000 0.000 0.980 2076 Q HN 0.482 nan 8.270 nan 0.000 0.491 2077 D N -0.497 119.877 120.400 -0.043 0.000 2.339 2077 D HA 0.143 4.788 4.640 0.008 0.000 0.217 2077 D C -0.214 176.032 176.300 -0.091 0.000 1.050 2077 D CA 0.207 54.173 54.000 -0.057 0.000 0.856 2077 D CB 0.484 41.254 40.800 -0.052 0.000 0.922 2077 D HN 0.062 nan 8.370 nan 0.000 0.518 2078 L N 0.531 121.696 121.223 -0.097 0.000 2.386 2078 L HA 0.528 4.873 4.340 0.008 0.000 0.271 2078 L C -0.475 176.345 176.870 -0.083 0.000 0.993 2078 L CA -0.751 54.025 54.840 -0.106 0.000 0.819 2078 L CB 2.610 44.600 42.059 -0.114 0.000 1.294 2078 L HN -0.185 nan 8.230 nan 0.000 0.414 2079 E N 2.018 122.161 120.200 -0.095 0.000 2.290 2079 E HA 0.555 4.910 4.350 0.008 0.000 0.274 2079 E C -1.883 174.488 176.600 -0.381 0.000 0.889 2079 E CA -0.588 55.703 56.400 -0.183 0.000 0.760 2079 E CB 2.701 32.322 29.700 -0.132 0.000 1.206 2079 E HN 0.303 nan 8.360 nan 0.000 0.419 2080 V N 6.053 125.684 119.914 -0.471 0.000 2.376 2080 V HA 0.419 4.544 4.120 0.008 0.000 0.287 2080 V C -0.064 175.765 176.094 -0.441 0.000 1.015 2080 V CA -0.495 61.405 62.300 -0.666 0.000 0.834 2080 V CB 0.914 32.295 31.823 -0.737 0.000 1.001 2080 V HN 0.639 nan 8.190 nan 0.000 0.428 2081 L N 3.478 124.358 121.223 -0.573 0.000 2.341 2081 L HA 0.705 5.050 4.340 0.008 0.000 0.267 2081 L C -0.114 176.664 176.870 -0.153 0.000 1.022 2081 L CA -0.950 53.710 54.840 -0.299 0.000 0.844 2081 L CB 1.515 43.414 42.059 -0.267 0.000 1.436 2081 L HN 0.474 nan 8.230 nan 0.000 0.483 2082 N N 0.726 119.507 118.700 0.134 0.000 2.342 2082 N HA 0.251 4.996 4.740 0.008 0.000 0.293 2082 N C -1.148 174.574 175.510 0.353 0.000 1.026 2082 N CA -0.516 52.687 53.050 0.254 0.000 0.857 2082 N CB 1.894 40.484 38.487 0.172 0.000 1.256 2082 N HN 0.594 nan 8.380 nan 0.000 0.484 2083 N N 1.039 119.919 118.700 0.300 0.000 2.381 2083 N HA 0.061 4.806 4.740 0.008 0.000 0.289 2083 N C 0.691 176.233 175.510 0.053 0.000 1.288 2083 N CA -0.036 53.054 53.050 0.066 0.000 0.960 2083 N CB 0.270 38.643 38.487 -0.189 0.000 1.116 2083 N HN 0.295 nan 8.380 nan 0.000 0.557 2084 E N -0.652 119.549 120.200 0.001 0.000 2.110 2084 E HA -0.099 4.256 4.350 0.008 0.000 0.193 2084 E C 1.436 178.051 176.600 0.025 0.000 0.988 2084 E CA 1.396 57.804 56.400 0.014 0.000 0.804 2084 E CB -0.238 29.459 29.700 -0.004 0.000 0.745 2084 E HN 0.490 nan 8.360 nan 0.000 0.458 2085 R N -0.631 119.884 120.500 0.024 0.000 2.313 2085 R HA 0.183 4.528 4.340 0.008 0.000 0.199 2085 R C 0.888 177.221 176.300 0.056 0.000 0.958 2085 R CA 0.568 56.689 56.100 0.036 0.000 1.047 2085 R CB 0.275 30.595 30.300 0.033 0.000 0.955 2085 R HN 0.315 nan 8.270 nan 0.000 0.481 2086 G N 0.308 109.150 108.800 0.071 0.000 2.157 2086 G HA2 -0.290 3.675 3.960 0.008 0.000 0.239 2086 G HA3 -0.290 3.675 3.960 0.008 0.000 0.239 2086 G C 0.134 175.100 174.900 0.110 0.000 0.982 2086 G CA -0.019 45.135 45.100 0.091 0.000 0.650 2086 G HN 0.489 nan 8.290 nan 0.000 0.527 2087 A N 1.275 124.165 122.820 0.116 0.000 2.331 2087 A HA 0.760 5.085 4.320 0.008 0.000 0.283 2087 A C -1.486 176.209 177.584 0.186 0.000 1.142 2087 A CA -1.078 51.040 52.037 0.134 0.000 0.812 2087 A CB 0.818 19.892 19.000 0.123 0.000 1.074 2087 A HN 0.227 nan 8.150 nan 0.000 0.497 2088 P HA 0.355 nan 4.420 nan 0.000 0.275 2088 P C -1.359 176.030 177.300 0.148 0.000 1.227 2088 P CA 0.455 63.606 63.100 0.085 0.000 0.781 2088 P CB 0.412 32.108 31.700 -0.007 0.000 0.906 2089 Y N -0.326 119.919 120.300 -0.091 0.000 2.581 2089 Y HA 0.595 5.150 4.550 0.008 0.000 0.337 2089 Y C -1.563 174.252 175.900 -0.142 0.000 1.108 2089 Y CA -1.655 56.412 58.100 -0.056 0.000 1.033 2089 Y CB 0.603 39.056 38.460 -0.012 0.000 1.318 2089 Y HN 0.028 nan 8.280 nan 0.000 0.459 2090 F N 2.644 122.513 119.950 -0.134 0.000 2.438 2090 F HA 0.269 4.800 4.527 0.007 0.000 0.360 2090 F C 1.347 177.027 175.800 -0.200 0.000 1.118 2090 F CA 0.471 58.325 58.000 -0.243 0.000 1.164 2090 F CB 1.411 40.303 39.000 -0.179 0.000 1.131 2090 F HN 0.740 nan 8.300 nan 0.000 0.527 2091 S N 1.383 116.930 115.700 -0.255 0.000 2.478 2091 S HA 0.119 4.594 4.470 0.008 0.000 0.222 2091 S C 0.471 175.074 174.600 0.005 0.000 1.008 2091 S CA 0.045 58.206 58.200 -0.065 0.000 0.928 2091 S CB 0.167 63.264 63.200 -0.171 0.000 0.781 2091 S HN 0.561 nan 8.310 nan 0.000 0.518 2092 Q N 0.480 120.271 119.800 -0.015 0.000 2.271 2092 Q HA 0.784 5.129 4.340 0.008 0.000 0.268 2092 Q C -1.394 174.579 176.000 -0.045 0.000 1.021 2092 Q CA -0.178 55.614 55.803 -0.018 0.000 0.802 2092 Q CB 2.225 30.938 28.738 -0.041 0.000 1.282 2092 Q HN 0.447 nan 8.270 nan 0.000 0.431 2093 A N 3.148 125.921 122.820 -0.078 0.000 2.590 2093 A HA 0.592 4.917 4.320 0.008 0.000 0.296 2093 A C -2.668 174.905 177.584 -0.018 0.000 1.050 2093 A CA -0.922 50.991 52.037 -0.207 0.000 0.697 2093 A CB 1.305 20.008 19.000 -0.496 0.000 1.277 2093 A HN 0.474 nan 8.150 nan 0.000 0.411 2094 P HA 0.418 nan 4.420 nan 0.000 0.225 2094 P C -1.051 176.429 177.300 0.300 0.000 1.813 2094 P CA 0.449 63.632 63.100 0.138 0.000 1.013 2094 P CB -0.856 30.911 31.700 0.112 0.000 1.961 2095 F N 1.057 121.050 119.950 0.071 0.000 2.622 2095 F HA 0.214 4.746 4.527 0.009 0.000 0.318 2095 F C 0.899 176.717 175.800 0.029 0.000 1.135 2095 F CA -0.520 57.523 58.000 0.071 0.000 1.015 2095 F CB 1.836 40.927 39.000 0.152 0.000 1.275 2095 F HN -0.091 nan 8.300 nan 0.000 0.457 2096 S N 2.482 117.799 115.700 -0.640 0.000 2.528 2096 S HA 0.294 4.769 4.470 0.008 0.000 0.219 2096 S C 0.910 175.096 174.600 -0.690 0.000 0.985 2096 S CA 0.303 58.194 58.200 -0.514 0.000 0.914 2096 S CB 0.088 63.097 63.200 -0.318 0.000 0.776 2096 S HN 0.785 nan 8.310 nan 0.000 0.526 2097 G N 1.138 109.047 108.800 -1.484 0.000 2.531 2097 G HA2 0.469 4.434 3.960 0.008 0.000 0.253 2097 G HA3 0.469 4.434 3.960 0.008 0.000 0.253 2097 G C -0.735 174.041 174.900 -0.206 0.000 1.439 2097 G CA -1.025 43.616 45.100 -0.764 0.000 1.056 2097 G HN 0.336 nan 8.290 nan 0.000 0.555 2098 K N -0.444 120.011 120.400 0.092 0.000 2.143 2098 K HA 0.454 4.778 4.320 0.008 0.000 0.272 2098 K C -0.796 175.865 176.600 0.102 0.000 1.001 2098 K CA -0.093 56.198 56.287 0.006 0.000 0.915 2098 K CB 1.880 34.346 32.500 -0.057 0.000 1.047 2098 K HN 0.206 nan 8.250 nan 0.000 0.458 2099 I N 2.567 123.076 120.570 -0.102 0.000 2.390 2099 I HA 0.213 4.387 4.170 0.008 0.000 0.283 2099 I C -1.018 175.001 176.117 -0.164 0.000 1.016 2099 I CA -0.698 60.599 61.300 -0.005 0.000 1.151 2099 I CB 0.784 38.840 38.000 0.093 0.000 1.293 2099 I HN 0.442 nan 8.210 nan 0.000 0.458 2100 W N 7.783 129.193 121.300 0.184 0.000 2.311 2100 W HA 0.513 5.178 4.660 0.008 0.000 0.317 2100 W C -0.421 176.219 176.519 0.202 0.000 1.065 2100 W CA -0.552 56.896 57.345 0.172 0.000 1.364 2100 W CB 0.917 30.445 29.460 0.112 0.000 1.233 2100 W HN 0.275 nan 8.180 nan 0.000 0.409 2101 L N 3.513 124.970 121.223 0.391 0.000 2.334 2101 L HA 0.807 5.152 4.340 0.008 0.000 0.276 2101 L C -0.337 176.697 176.870 0.274 0.000 1.014 2101 L CA -0.320 54.731 54.840 0.352 0.000 0.815 2101 L CB 2.015 44.310 42.059 0.394 0.000 1.268 2101 L HN 0.175 nan 8.230 nan 0.000 0.428 2102 S N 4.414 120.251 115.700 0.227 0.000 2.540 2102 S HA 0.797 5.272 4.470 0.008 0.000 0.275 2102 S C -1.173 173.516 174.600 0.149 0.000 1.123 2102 S CA -0.564 57.742 58.200 0.177 0.000 0.907 2102 S CB 0.869 64.167 63.200 0.164 0.000 1.081 2102 S HN 0.560 nan 8.310 nan 0.000 0.476 2103 I N 2.456 123.104 120.570 0.129 0.000 2.647 2103 I HA 0.626 4.801 4.170 0.008 0.000 0.295 2103 I C -0.357 175.845 176.117 0.141 0.000 1.078 2103 I CA -0.582 60.795 61.300 0.128 0.000 1.048 2103 I CB 2.321 40.384 38.000 0.105 0.000 1.239 2103 I HN 0.557 nan 8.210 nan 0.000 0.421 2104 S N 4.121 119.913 115.700 0.153 0.000 2.541 2104 S HA 0.627 5.102 4.470 0.008 0.000 0.271 2104 S C -1.484 173.232 174.600 0.195 0.000 1.133 2104 S CA -0.558 57.718 58.200 0.126 0.000 0.876 2104 S CB 1.277 64.515 63.200 0.063 0.000 1.105 2104 S HN 0.807 nan 8.310 nan 0.000 0.470 2105 H N 0.013 119.134 119.070 0.085 0.000 2.980 2105 H HA 0.683 5.244 4.556 0.008 0.000 0.367 2105 H C -0.482 174.903 175.328 0.095 0.000 1.206 2105 H CA -0.601 55.507 56.048 0.099 0.000 1.126 2105 H CB 1.037 30.850 29.762 0.086 0.000 1.838 2105 H HN 0.698 nan 8.280 nan 0.000 0.552 2106 T N -1.514 113.178 114.554 0.229 0.000 2.864 2106 T HA 0.147 4.502 4.350 0.008 0.000 0.276 2106 T C 0.426 175.240 174.700 0.191 0.000 1.006 2106 T CA -0.255 61.942 62.100 0.162 0.000 0.970 2106 T CB 0.790 69.769 68.868 0.186 0.000 1.420 2106 T HN 0.491 nan 8.240 nan 0.000 0.601 2107 D N -0.078 120.379 120.400 0.095 0.000 2.219 2107 D HA 0.019 4.664 4.640 0.008 0.000 0.205 2107 D C 2.102 178.363 176.300 -0.064 0.000 0.970 2107 D CA 1.204 55.228 54.000 0.039 0.000 0.851 2107 D CB 0.080 40.886 40.800 0.010 0.000 0.943 2107 D HN 0.588 nan 8.370 nan 0.000 0.488 2108 Q N -1.526 118.165 119.800 -0.183 0.000 2.402 2108 Q HA 0.209 4.553 4.340 0.008 0.000 0.231 2108 Q C -0.293 175.307 176.000 -0.666 0.000 0.888 2108 Q CA 0.199 55.687 55.803 -0.526 0.000 0.938 2108 Q CB 0.923 29.121 28.738 -0.900 0.000 1.086 2108 Q HN 0.186 nan 8.270 nan 0.000 0.543 2109 F N -0.430 119.555 119.950 0.059 0.000 2.593 2109 F HA 0.618 5.147 4.527 0.003 0.000 0.320 2109 F C -0.577 175.285 175.800 0.103 0.000 1.060 2109 F CA -1.481 56.555 58.000 0.059 0.000 0.940 2109 F CB 1.761 40.789 39.000 0.047 0.000 1.268 2109 F HN -0.340 nan 8.300 nan 0.000 0.475 2110 V N 1.507 121.602 119.914 0.301 0.000 2.623 2110 V HA 0.731 4.856 4.120 0.008 0.000 0.304 2110 V C -0.847 175.366 176.094 0.197 0.000 1.054 2110 V CA -0.205 62.238 62.300 0.239 0.000 0.882 2110 V CB 1.853 33.776 31.823 0.166 0.000 1.002 2110 V HN 0.923 nan 8.190 nan 0.000 0.424 2111 T N 3.975 118.632 114.554 0.172 0.000 2.912 2111 T HA 0.939 5.294 4.350 0.008 0.000 0.288 2111 T C -0.332 174.446 174.700 0.130 0.000 1.030 2111 T CA -0.191 61.987 62.100 0.131 0.000 1.020 2111 T CB 1.872 70.796 68.868 0.094 0.000 1.056 2111 T HN 1.656 nan 8.240 nan 0.000 0.480 2112 A N 1.218 124.112 122.820 0.124 0.000 2.449 2112 A HA 0.828 5.153 4.320 0.008 0.000 0.302 2112 A C -0.379 177.281 177.584 0.127 0.000 1.048 2112 A CA -0.870 51.247 52.037 0.134 0.000 0.708 2112 A CB 1.941 21.029 19.000 0.147 0.000 1.274 2112 A HN 1.014 nan 8.150 nan 0.000 0.410 2113 S N 0.685 116.478 115.700 0.155 0.000 2.557 2113 S HA 0.684 5.159 4.470 0.008 0.000 0.291 2113 S C -1.406 173.331 174.600 0.228 0.000 1.116 2113 S CA -0.364 57.938 58.200 0.171 0.000 0.992 2113 S CB 1.168 64.483 63.200 0.191 0.000 1.028 2113 S HN 1.036 nan 8.310 nan 0.000 0.484 2114 V N 6.066 126.114 119.914 0.223 0.000 2.588 2114 V HA 0.616 4.740 4.120 0.008 0.000 0.304 2114 V C -0.743 175.518 176.094 0.279 0.000 1.042 2114 V CA -0.587 61.858 62.300 0.242 0.000 0.877 2114 V CB 1.774 33.694 31.823 0.162 0.000 0.996 2114 V HN 0.859 nan 8.190 nan 0.000 0.425 2115 I N 5.362 126.093 120.570 0.267 0.000 2.466 2115 I HA 0.471 4.646 4.170 0.008 0.000 0.289 2115 I C -0.765 175.474 176.117 0.202 0.000 1.026 2115 I CA -0.456 60.968 61.300 0.208 0.000 1.078 2115 I CB 1.906 39.988 38.000 0.137 0.000 1.249 2115 I HN 0.323 nan 8.210 nan 0.000 0.429 2116 L N 6.017 127.263 121.223 0.038 0.000 2.307 2116 L HA 0.578 4.923 4.340 0.008 0.000 0.282 2116 L C -0.163 176.815 176.870 0.180 0.000 1.051 2116 L CA -0.340 54.479 54.840 -0.036 0.000 0.804 2116 L CB 1.531 43.251 42.059 -0.566 0.000 1.197 2116 L HN 0.617 nan 8.230 nan 0.000 0.431 2117 E N 2.420 122.857 120.200 0.395 0.000 2.292 2117 E HA 0.360 4.715 4.350 0.008 0.000 0.272 2117 E C -1.357 175.448 176.600 0.342 0.000 0.881 2117 E CA -0.582 56.030 56.400 0.354 0.000 0.754 2117 E CB 2.344 32.284 29.700 0.400 0.000 1.201 2117 E HN 0.489 nan 8.360 nan 0.000 0.425 2118 E N 0.000 120.335 120.200 0.225 0.000 2.725 2118 E HA 0.000 4.355 4.350 0.008 0.000 0.291 2118 E CA 0.000 56.467 56.400 0.112 0.000 0.976 2118 E CB 0.000 29.757 29.700 0.095 0.000 0.812 2118 E HN 0.000 nan 8.360 nan 0.000 0.440