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 1ldk_1_D DATA FIRST_RESID 2002 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDPVPL PNVNAAILKK DATA SEQUENCE VIQWCTHHKD DXXXXXXXXX XXXXXXXXXX XXDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2002 P HA 0.000 nan 4.420 nan 0.000 0.216 2002 P C 0.000 177.314 177.300 0.023 0.000 1.155 2002 P CA 0.000 63.110 63.100 0.016 0.000 0.800 2002 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2003 S N 0.175 115.891 115.700 0.026 0.000 2.357 2003 S HA 0.523 4.993 4.470 0.000 0.000 0.209 2003 S C -0.936 173.686 174.600 0.037 0.000 0.981 2003 S CA -0.365 57.855 58.200 0.032 0.000 1.106 2003 S CB 0.125 63.341 63.200 0.027 0.000 1.266 2003 S HN 1.129 nan 8.310 nan 0.000 0.410 2004 I N 1.930 122.528 120.570 0.046 0.000 2.607 2004 I HA 0.571 4.741 4.170 0.000 0.000 0.305 2004 I C -0.310 175.848 176.117 0.068 0.000 0.995 2004 I CA -0.642 60.688 61.300 0.050 0.000 1.148 2004 I CB 1.367 39.396 38.000 0.048 0.000 1.323 2004 I HN 0.557 nan 8.210 nan 0.000 0.461 2005 K N 6.097 126.537 120.400 0.066 0.000 2.090 2005 K HA 0.519 4.839 4.320 0.000 0.000 0.249 2005 K C -1.194 175.467 176.600 0.101 0.000 0.995 2005 K CA -0.724 55.613 56.287 0.083 0.000 0.914 2005 K CB 0.853 33.391 32.500 0.063 0.000 1.057 2005 K HN 0.404 nan 8.250 nan 0.000 0.462 2006 L N 2.471 123.777 121.223 0.138 0.000 2.527 2006 L HA 0.107 4.447 4.340 0.000 0.000 0.261 2006 L C -0.219 176.754 176.870 0.173 0.000 1.534 2006 L CA 0.060 54.989 54.840 0.149 0.000 0.757 2006 L CB 0.827 42.982 42.059 0.160 0.000 0.999 2006 L HN 0.746 nan 8.230 nan 0.000 0.517 2007 Q N 1.426 121.300 119.800 0.122 0.000 2.684 2007 Q HA 0.066 4.406 4.340 0.000 0.000 0.233 2007 Q C 0.065 176.126 176.000 0.102 0.000 1.352 2007 Q CA 0.057 55.925 55.803 0.108 0.000 0.872 2007 Q CB 0.256 29.035 28.738 0.069 0.000 1.674 2007 Q HN 0.455 nan 8.270 nan 0.000 0.558 2008 S N 1.185 116.967 115.700 0.135 0.000 2.553 2008 S HA -0.135 4.335 4.470 0.000 0.000 0.293 2008 S C 1.570 176.202 174.600 0.054 0.000 1.296 2008 S CA 0.276 58.531 58.200 0.091 0.000 1.046 2008 S CB 0.870 64.142 63.200 0.120 0.000 0.810 2008 S HN 0.921 nan 8.310 nan 0.000 0.505 2009 S N 2.219 117.928 115.700 0.014 0.000 2.414 2009 S HA -0.328 4.142 4.470 0.000 0.000 0.241 2009 S C 1.328 175.934 174.600 0.010 0.000 1.079 2009 S CA 2.116 60.315 58.200 -0.002 0.000 1.087 2009 S CB -0.880 62.294 63.200 -0.044 0.000 0.927 2009 S HN 0.866 nan 8.310 nan 0.000 0.456 2010 D N 0.630 121.042 120.400 0.020 0.000 2.103 2010 D HA 0.273 4.913 4.640 0.000 0.000 0.199 2010 D C 1.735 178.053 176.300 0.030 0.000 0.978 2010 D CA 1.497 55.511 54.000 0.023 0.000 0.829 2010 D CB -1.028 39.789 40.800 0.030 0.000 0.981 2010 D HN 0.719 nan 8.370 nan 0.000 0.464 2011 G N -0.664 108.163 108.800 0.046 0.000 3.685 2011 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 2011 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 2011 G C 0.034 174.959 174.900 0.042 0.000 0.987 2011 G CA -0.303 44.819 45.100 0.037 0.000 0.884 2011 G HN 0.250 nan 8.290 nan 0.000 0.406 2012 E N 0.359 120.596 120.200 0.062 0.000 2.442 2012 E HA 0.477 4.827 4.350 0.000 0.000 0.260 2012 E C -0.368 176.276 176.600 0.073 0.000 1.148 2012 E CA 0.537 56.955 56.400 0.029 0.000 0.976 2012 E CB 1.000 30.736 29.700 0.059 0.000 0.967 2012 E HN 0.383 nan 8.360 nan 0.000 0.454 2013 I N 0.498 121.016 120.570 -0.086 0.000 2.969 2013 I HA 0.345 4.515 4.170 0.000 0.000 0.307 2013 I C -1.073 174.927 176.117 -0.195 0.000 1.149 2013 I CA -0.766 60.547 61.300 0.022 0.000 1.008 2013 I CB 1.463 39.459 38.000 -0.007 0.000 1.232 2013 I HN 0.314 nan 8.210 nan 0.000 0.435 2014 F N 1.831 121.802 119.950 0.035 0.000 2.771 2014 F HA 0.229 4.756 4.527 0.000 0.000 0.365 2014 F C 0.195 176.017 175.800 0.037 0.000 1.169 2014 F CA -0.759 57.265 58.000 0.039 0.000 1.093 2014 F CB 1.257 40.286 39.000 0.050 0.000 1.363 2014 F HN 0.372 nan 8.300 nan 0.000 0.496 2015 E N 2.832 123.108 120.200 0.127 0.000 2.070 2015 E HA 0.140 4.490 4.350 0.000 0.000 0.249 2015 E C -0.829 175.842 176.600 0.118 0.000 1.247 2015 E CA 0.241 56.698 56.400 0.094 0.000 1.009 2015 E CB -0.158 29.571 29.700 0.049 0.000 1.093 2015 E HN 0.313 nan 8.360 nan 0.000 0.443 2016 V N 3.580 123.571 119.914 0.127 0.000 2.617 2016 V HA 0.166 4.286 4.120 0.000 0.000 0.298 2016 V C 0.500 176.638 176.094 0.072 0.000 1.048 2016 V CA -0.841 61.525 62.300 0.110 0.000 0.964 2016 V CB 1.649 33.540 31.823 0.114 0.000 1.004 2016 V HN 0.599 nan 8.190 nan 0.000 0.466 2017 D N 1.302 121.738 120.400 0.060 0.000 2.344 2017 D HA 0.209 4.850 4.640 0.000 0.000 0.244 2017 D C 1.048 177.371 176.300 0.038 0.000 1.134 2017 D CA 0.040 54.065 54.000 0.041 0.000 0.930 2017 D CB 1.787 42.604 40.800 0.029 0.000 1.175 2017 D HN 0.311 nan 8.370 nan 0.000 0.437 2018 V N 2.025 121.956 119.914 0.029 0.000 2.266 2018 V HA -0.272 3.848 4.120 0.000 0.000 0.234 2018 V C 1.800 177.911 176.094 0.028 0.000 1.008 2018 V CA 1.785 64.101 62.300 0.027 0.000 0.999 2018 V CB -1.303 30.531 31.823 0.018 0.000 0.650 2018 V HN 0.553 nan 8.190 nan 0.000 0.477 2019 E N 0.460 120.672 120.200 0.020 0.000 2.401 2019 E HA -0.168 4.182 4.350 0.000 0.000 0.204 2019 E C 1.791 178.411 176.600 0.033 0.000 1.036 2019 E CA 1.413 57.826 56.400 0.021 0.000 0.856 2019 E CB -0.578 29.126 29.700 0.008 0.000 0.770 2019 E HN 0.685 nan 8.360 nan 0.000 0.527 2020 I N -0.667 119.925 120.570 0.038 0.000 2.439 2020 I HA -0.138 4.033 4.170 0.000 0.000 0.251 2020 I C 1.963 178.122 176.117 0.069 0.000 1.139 2020 I CA 1.204 62.536 61.300 0.054 0.000 1.438 2020 I CB -1.131 36.901 38.000 0.054 0.000 1.085 2020 I HN 0.073 nan 8.210 nan 0.000 0.427 2021 A N 0.425 123.280 122.820 0.057 0.000 2.044 2021 A HA -0.034 4.286 4.320 0.000 0.000 0.213 2021 A C 2.165 179.778 177.584 0.049 0.000 1.169 2021 A CA 0.289 52.359 52.037 0.055 0.000 0.724 2021 A CB -0.231 18.798 19.000 0.049 0.000 0.840 2021 A HN 0.225 nan 8.150 nan 0.000 0.463 2022 K N 0.467 120.892 120.400 0.043 0.000 2.360 2022 K HA -0.222 4.098 4.320 0.000 0.000 0.201 2022 K C 2.081 178.707 176.600 0.044 0.000 1.046 2022 K CA 1.525 57.833 56.287 0.035 0.000 0.940 2022 K CB -0.136 32.381 32.500 0.028 0.000 0.748 2022 K HN 0.876 nan 8.250 nan 0.000 0.465 2023 Q N -0.010 119.829 119.800 0.066 0.000 2.311 2023 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 2023 Q C 0.840 176.880 176.000 0.065 0.000 0.954 2023 Q CA 0.759 56.614 55.803 0.087 0.000 0.885 2023 Q CB 0.097 28.926 28.738 0.152 0.000 0.963 2023 Q HN -0.058 nan 8.270 nan 0.000 0.471 2024 S N 1.609 117.340 115.700 0.052 0.000 2.955 2024 S HA 0.191 4.661 4.470 0.000 0.000 0.294 2024 S C 1.097 175.703 174.600 0.009 0.000 1.198 2024 S CA -0.239 57.977 58.200 0.026 0.000 1.008 2024 S CB 0.859 64.079 63.200 0.033 0.000 1.279 2024 S HN 0.403 nan 8.310 nan 0.000 0.508 2025 V N 3.747 123.661 119.914 -0.000 0.000 2.527 2025 V HA -0.132 3.988 4.120 0.000 0.000 0.255 2025 V C 2.062 178.140 176.094 -0.027 0.000 1.081 2025 V CA 2.471 64.765 62.300 -0.010 0.000 1.092 2025 V CB -1.856 29.959 31.823 -0.014 0.000 0.673 2025 V HN 0.758 nan 8.190 nan 0.000 0.470 2026 T N 0.777 115.304 114.554 -0.044 0.000 2.788 2026 T HA 0.020 4.370 4.350 0.000 0.000 0.268 2026 T C 1.664 176.336 174.700 -0.047 0.000 1.044 2026 T CA 2.322 64.376 62.100 -0.076 0.000 1.139 2026 T CB -0.323 68.461 68.868 -0.140 0.000 0.867 2026 T HN 0.633 nan 8.240 nan 0.000 0.454 2027 I N -0.200 120.360 120.570 -0.017 0.000 2.927 2027 I HA 0.093 4.263 4.170 0.000 0.000 0.268 2027 I C 2.393 178.513 176.117 0.006 0.000 1.153 2027 I CA 0.403 61.704 61.300 0.002 0.000 1.459 2027 I CB -0.261 37.753 38.000 0.023 0.000 1.149 2027 I HN 0.022 nan 8.210 nan 0.000 0.443 2028 K N 1.362 121.766 120.400 0.007 0.000 2.362 2028 K HA -0.201 4.119 4.320 0.000 0.000 0.202 2028 K C 1.904 178.507 176.600 0.004 0.000 1.045 2028 K CA 1.992 58.285 56.287 0.010 0.000 0.936 2028 K CB -0.058 32.449 32.500 0.012 0.000 0.747 2028 K HN 0.525 nan 8.250 nan 0.000 0.467 2029 T N -1.384 113.168 114.554 -0.003 0.000 2.818 2029 T HA -0.002 4.348 4.350 0.000 0.000 0.246 2029 T C 1.552 176.250 174.700 -0.003 0.000 1.036 2029 T CA 0.165 62.262 62.100 -0.006 0.000 1.160 2029 T CB -0.243 68.617 68.868 -0.014 0.000 0.869 2029 T HN 0.086 nan 8.240 nan 0.000 0.419 2030 M N 1.591 121.188 119.600 -0.005 0.000 3.224 2030 M HA 0.346 4.827 4.480 0.000 0.000 0.188 2030 M C 0.745 177.049 176.300 0.007 0.000 1.319 2030 M CA 0.456 55.756 55.300 -0.000 0.000 1.355 2030 M CB -0.627 31.971 32.600 -0.003 0.000 1.588 2030 M HN 0.282 nan 8.290 nan 0.000 0.426 2031 L N -1.552 119.676 121.223 0.008 0.000 3.679 2031 L HA 0.112 4.452 4.340 0.000 0.000 0.342 2031 L C 1.626 178.503 176.870 0.011 0.000 1.170 2031 L CA 0.127 54.974 54.840 0.012 0.000 1.221 2031 L CB 0.530 42.599 42.059 0.017 0.000 1.654 2031 L HN 0.174 nan 8.230 nan 0.000 0.628 2032 E N 0.168 120.373 120.200 0.008 0.000 2.083 2032 E HA 0.028 4.378 4.350 0.000 0.000 0.193 2032 E C 0.565 177.168 176.600 0.006 0.000 0.950 2032 E CA 0.852 57.257 56.400 0.007 0.000 0.849 2032 E CB 0.252 29.956 29.700 0.007 0.000 0.827 2032 E HN 0.338 nan 8.360 nan 0.000 0.465 2033 D N 0.085 120.488 120.400 0.004 0.000 2.380 2033 D HA 0.025 4.665 4.640 0.000 0.000 0.212 2033 D C 0.655 176.956 176.300 0.003 0.000 1.021 2033 D CA 0.161 54.162 54.000 0.003 0.000 0.884 2033 D CB 0.776 41.577 40.800 0.002 0.000 1.001 2033 D HN -0.031 nan 8.370 nan 0.000 0.506 2034 L N 1.605 122.830 121.223 0.003 0.000 3.030 2034 L HA 0.417 4.757 4.340 0.000 0.000 0.252 2034 L C 0.581 177.453 176.870 0.005 0.000 1.316 2034 L CA -0.341 54.500 54.840 0.003 0.000 0.975 2034 L CB 0.512 42.571 42.059 0.000 0.000 1.357 2034 L HN -0.208 nan 8.230 nan 0.000 0.534 2035 G N 0.660 109.464 108.800 0.007 0.000 2.855 2035 G HA2 0.247 4.207 3.960 0.000 0.000 0.248 2035 G HA3 0.247 4.207 3.960 0.000 0.000 0.248 2035 G C -0.159 174.748 174.900 0.011 0.000 1.243 2035 G CA -0.084 45.022 45.100 0.010 0.000 0.881 2035 G HN 0.435 nan 8.290 nan 0.000 0.598 2036 M N -1.069 118.540 119.600 0.015 0.000 3.223 2036 M HA 0.443 4.923 4.480 0.000 0.000 0.282 2036 M C -1.140 175.172 176.300 0.021 0.000 1.346 2036 M CA -0.599 54.712 55.300 0.018 0.000 0.789 2036 M CB 2.356 34.968 32.600 0.020 0.000 1.724 2036 M HN 0.558 nan 8.290 nan 0.000 0.447 2037 D N -1.033 119.381 120.400 0.023 0.000 3.402 2037 D HA 0.367 5.007 4.640 0.000 0.000 0.287 2037 D C -2.649 173.669 176.300 0.030 0.000 1.365 2037 D CA -0.242 53.773 54.000 0.025 0.000 1.012 2037 D CB 0.255 41.068 40.800 0.020 0.000 1.325 2037 D HN 0.212 nan 8.370 nan 0.000 0.627 2038 P HA -0.013 nan 4.420 nan 0.000 0.212 2038 P C -0.696 176.631 177.300 0.045 0.000 0.974 2038 P CA 0.380 63.503 63.100 0.039 0.000 1.226 2038 P CB -0.459 31.261 31.700 0.034 0.000 1.258 2039 V N 5.938 125.883 119.914 0.052 0.000 2.415 2039 V HA 0.007 4.127 4.120 0.000 0.000 0.252 2039 V C -1.588 174.549 176.094 0.071 0.000 1.043 2039 V CA -1.163 61.171 62.300 0.058 0.000 1.149 2039 V CB -0.858 31.000 31.823 0.059 0.000 1.143 2039 V HN 0.338 nan 8.190 nan 0.000 0.478 2040 P HA 0.346 nan 4.420 nan 0.000 0.269 2040 P C -0.410 176.952 177.300 0.103 0.000 1.215 2040 P CA 0.024 63.169 63.100 0.075 0.000 0.780 2040 P CB 0.517 32.255 31.700 0.063 0.000 0.898 2041 L N 3.178 124.457 121.223 0.094 0.000 2.549 2041 L HA 0.253 4.593 4.340 0.000 0.000 0.260 2041 L C -1.867 175.009 176.870 0.010 0.000 1.109 2041 L CA -1.280 53.629 54.840 0.115 0.000 0.900 2041 L CB 2.198 44.316 42.059 0.097 0.000 1.119 2041 L HN 0.220 nan 8.230 nan 0.000 0.471 2042 P HA -0.035 nan 4.420 nan 0.000 0.234 2042 P C 0.392 177.623 177.300 -0.116 0.000 1.167 2042 P CA 0.987 64.075 63.100 -0.020 0.000 0.763 2042 P CB 0.554 32.273 31.700 0.032 0.000 0.835 2043 N N -0.993 117.519 118.700 -0.312 0.000 2.407 2043 N HA 0.046 4.787 4.740 0.000 0.000 0.182 2043 N C 0.004 175.250 175.510 -0.441 0.000 1.079 2043 N CA 0.391 53.156 53.050 -0.474 0.000 0.882 2043 N CB 0.412 38.347 38.487 -0.920 0.000 1.106 2043 N HN -0.095 nan 8.380 nan 0.000 0.461 2044 V N 3.165 122.820 119.914 -0.431 0.000 2.275 2044 V HA 0.225 4.345 4.120 0.000 0.000 0.272 2044 V C -0.510 175.512 176.094 -0.120 0.000 1.028 2044 V CA -1.023 61.126 62.300 -0.251 0.000 0.810 2044 V CB 0.267 31.956 31.823 -0.223 0.000 1.043 2044 V HN 0.338 nan 8.190 nan 0.000 0.453 2045 N N 4.381 123.030 118.700 -0.085 0.000 2.415 2045 N HA 0.262 5.002 4.740 0.000 0.000 0.248 2045 N C 1.240 176.747 175.510 -0.005 0.000 1.271 2045 N CA 0.349 53.381 53.050 -0.029 0.000 0.913 2045 N CB 0.962 39.436 38.487 -0.021 0.000 1.129 2045 N HN 0.453 nan 8.380 nan 0.000 0.444 2046 A N 1.536 124.389 122.820 0.055 0.000 1.865 2046 A HA -0.136 4.185 4.320 0.000 0.000 0.217 2046 A C 2.282 179.906 177.584 0.067 0.000 1.191 2046 A CA 2.427 54.532 52.037 0.113 0.000 0.623 2046 A CB -1.757 17.408 19.000 0.275 0.000 0.826 2046 A HN 0.985 nan 8.150 nan 0.000 0.444 2047 A N -0.354 122.504 122.820 0.063 0.000 1.971 2047 A HA -0.223 4.097 4.320 0.000 0.000 0.222 2047 A C 2.105 179.694 177.584 0.009 0.000 1.182 2047 A CA 2.040 54.102 52.037 0.042 0.000 0.649 2047 A CB -0.675 18.337 19.000 0.021 0.000 0.818 2047 A HN 0.587 nan 8.150 nan 0.000 0.458 2048 I N -1.577 118.984 120.570 -0.015 0.000 2.385 2048 I HA -0.066 4.104 4.170 0.000 0.000 0.244 2048 I C 2.375 178.463 176.117 -0.049 0.000 1.089 2048 I CA 0.655 61.933 61.300 -0.036 0.000 1.410 2048 I CB -0.325 37.642 38.000 -0.054 0.000 1.117 2048 I HN 0.315 nan 8.210 nan 0.000 0.429 2049 L N 1.209 122.383 121.223 -0.081 0.000 2.127 2049 L HA -0.276 4.064 4.340 0.000 0.000 0.211 2049 L C 2.568 179.291 176.870 -0.244 0.000 1.089 2049 L CA 1.479 56.225 54.840 -0.157 0.000 0.757 2049 L CB -0.210 41.728 42.059 -0.201 0.000 0.899 2049 L HN 0.184 nan 8.230 nan 0.000 0.434 2050 K N 0.557 120.830 120.400 -0.212 0.000 2.001 2050 K HA -0.258 4.062 4.320 0.000 0.000 0.223 2050 K C 2.016 178.623 176.600 0.012 0.000 1.055 2050 K CA 1.942 58.143 56.287 -0.144 0.000 0.965 2050 K CB -0.200 32.335 32.500 0.058 0.000 0.730 2050 K HN 0.071 nan 8.250 nan 0.000 0.449 2051 K N 0.278 120.745 120.400 0.113 0.000 2.113 2051 K HA -0.120 4.200 4.320 0.000 0.000 0.208 2051 K C 2.163 179.001 176.600 0.398 0.000 1.047 2051 K CA 1.525 58.021 56.287 0.349 0.000 0.928 2051 K CB -0.754 31.851 32.500 0.176 0.000 0.716 2051 K HN 0.139 nan 8.250 nan 0.000 0.446 2052 V N 1.978 121.993 119.914 0.167 0.000 2.220 2052 V HA -0.265 3.856 4.120 0.000 0.000 0.242 2052 V C 2.371 178.558 176.094 0.155 0.000 1.041 2052 V CA 1.792 64.171 62.300 0.132 0.000 0.990 2052 V CB -0.702 31.121 31.823 0.001 0.000 0.634 2052 V HN 0.136 nan 8.190 nan 0.000 0.452 2053 I N 1.176 121.744 120.570 -0.004 0.000 2.182 2053 I HA -0.368 3.802 4.170 0.000 0.000 0.248 2053 I C 2.675 178.839 176.117 0.077 0.000 1.073 2053 I CA 2.515 63.803 61.300 -0.020 0.000 1.335 2053 I CB -0.702 37.154 38.000 -0.239 0.000 1.031 2053 I HN 0.721 nan 8.210 nan 0.000 0.420 2054 Q N -1.460 118.403 119.800 0.105 0.000 2.096 2054 Q HA -0.244 4.096 4.340 0.000 0.000 0.197 2054 Q C 2.409 178.465 176.000 0.094 0.000 0.964 2054 Q CA 1.569 57.443 55.803 0.119 0.000 0.838 2054 Q CB -1.326 27.506 28.738 0.157 0.000 0.906 2054 Q HN 0.685 nan 8.270 nan 0.000 0.444 2055 W N 1.823 123.077 121.300 -0.077 0.000 2.335 2055 W HA -0.240 4.420 4.660 0.000 0.000 0.311 2055 W C 2.073 178.617 176.519 0.041 0.000 1.213 2055 W CA 1.841 59.082 57.345 -0.173 0.000 1.274 2055 W CB -0.275 29.153 29.460 -0.054 0.000 1.148 2055 W HN 0.251 nan 8.180 nan 0.000 0.498 2056 C N 0.038 119.649 119.300 0.518 0.000 2.429 2056 C HA -0.210 4.250 4.460 0.000 0.000 0.277 2056 C C 2.569 177.648 174.990 0.149 0.000 1.262 2056 C CA 1.704 60.966 59.018 0.406 0.000 1.733 2056 C CB -1.555 26.351 27.740 0.277 0.000 2.010 2056 C HN 0.426 nan 8.230 nan 0.000 0.483 2057 T N -0.291 114.322 114.554 0.099 0.000 2.597 2057 T HA -0.301 4.049 4.350 0.000 0.000 0.267 2057 T C 1.588 176.262 174.700 -0.044 0.000 1.053 2057 T CA 2.345 64.465 62.100 0.035 0.000 1.165 2057 T CB -0.659 68.240 68.868 0.050 0.000 0.863 2057 T HN 0.717 nan 8.240 nan 0.000 0.427 2058 H N 0.598 119.562 119.070 -0.175 0.000 2.290 2058 H HA -0.069 4.487 4.556 0.000 0.000 0.298 2058 H C 0.573 175.618 175.328 -0.470 0.000 1.087 2058 H CA 1.521 57.368 56.048 -0.334 0.000 1.291 2058 H CB -0.221 29.305 29.762 -0.392 0.000 1.369 2058 H HN 0.409 nan 8.280 nan 0.000 0.492 2059 H N 0.078 118.888 119.070 -0.434 0.000 3.015 2059 H HA 0.159 4.715 4.556 0.000 0.000 0.268 2059 H C 0.825 176.035 175.328 -0.198 0.000 1.113 2059 H CA 0.631 56.431 56.048 -0.413 0.000 1.479 2059 H CB 0.340 29.732 29.762 -0.616 0.000 1.493 2059 H HN 0.557 nan 8.280 nan 0.000 0.486 2060 K N 0.240 120.538 120.400 -0.169 0.000 2.504 2060 K HA 0.068 4.388 4.320 0.000 0.000 0.189 2060 K C -0.338 176.179 176.600 -0.139 0.000 1.803 2060 K CA -0.123 56.104 56.287 -0.100 0.000 1.040 2060 K CB 0.219 32.658 32.500 -0.101 0.000 1.587 2060 K HN 0.190 nan 8.250 nan 0.000 0.584 2061 D N 1.869 122.129 120.400 -0.235 0.000 2.325 2061 D HA 0.112 4.752 4.640 0.000 0.000 0.234 2061 D C -0.421 175.775 176.300 -0.173 0.000 1.122 2061 D CA 0.163 54.027 54.000 -0.226 0.000 0.850 2061 D CB 0.250 40.854 40.800 -0.327 0.000 0.921 2061 D HN 0.220 nan 8.370 nan 0.000 0.513 2085 I N 2.492 123.097 120.570 0.059 0.000 2.769 2085 I HA 0.306 4.476 4.170 0.000 0.000 0.285 2085 I C -1.985 174.186 176.117 0.090 0.000 1.173 2085 I CA -1.888 59.455 61.300 0.072 0.000 1.389 2085 I CB 0.031 38.066 38.000 0.058 0.000 1.404 2085 I HN 0.065 nan 8.210 nan 0.000 0.544 2086 P HA -0.059 nan 4.420 nan 0.000 0.264 2086 P C 0.784 178.174 177.300 0.150 0.000 1.173 2086 P CA 0.129 63.325 63.100 0.160 0.000 0.761 2086 P CB 0.569 32.408 31.700 0.232 0.000 0.794 2087 V N 1.427 121.435 119.914 0.157 0.000 2.949 2087 V HA -0.058 4.062 4.120 0.000 0.000 0.245 2087 V C 1.720 177.896 176.094 0.138 0.000 1.086 2087 V CA 0.515 62.888 62.300 0.120 0.000 1.097 2087 V CB -1.102 30.781 31.823 0.099 0.000 0.762 2087 V HN 0.671 nan 8.190 nan 0.000 0.470 2088 W N 1.999 123.317 121.300 0.030 0.000 2.311 2088 W HA -0.225 4.435 4.660 0.000 0.000 0.326 2088 W C 2.120 178.660 176.519 0.036 0.000 1.239 2088 W CA 2.203 59.551 57.345 0.006 0.000 1.258 2088 W CB -0.385 29.055 29.460 -0.033 0.000 1.165 2088 W HN 0.230 nan 8.180 nan 0.000 0.466 2089 D N -0.241 120.260 120.400 0.167 0.000 2.265 2089 D HA -0.234 4.406 4.640 0.000 0.000 0.208 2089 D C 1.997 178.283 176.300 -0.023 0.000 0.977 2089 D CA 1.541 55.557 54.000 0.026 0.000 0.871 2089 D CB -0.440 40.588 40.800 0.380 0.000 0.925 2089 D HN 0.516 nan 8.370 nan 0.000 0.485 2090 Q N 0.341 120.140 119.800 -0.002 0.000 2.135 2090 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 2090 Q C 2.060 178.017 176.000 -0.072 0.000 0.981 2090 Q CA 1.114 56.909 55.803 -0.013 0.000 0.856 2090 Q CB -0.024 28.719 28.738 0.008 0.000 0.902 2090 Q HN 0.433 nan 8.270 nan 0.000 0.425 2091 E N -0.140 119.968 120.200 -0.152 0.000 2.028 2091 E HA -0.162 4.189 4.350 0.000 0.000 0.190 2091 E C 1.677 178.176 176.600 -0.168 0.000 0.984 2091 E CA 0.543 56.842 56.400 -0.169 0.000 0.800 2091 E CB -0.064 29.500 29.700 -0.226 0.000 0.758 2091 E HN 0.256 nan 8.360 nan 0.000 0.448 2092 F N 1.182 120.878 119.950 -0.422 0.000 2.146 2092 F HA 0.002 4.529 4.527 0.000 0.000 0.298 2092 F C 1.364 177.077 175.800 -0.144 0.000 1.096 2092 F CA 1.002 58.809 58.000 -0.322 0.000 1.275 2092 F CB 0.164 38.876 39.000 -0.480 0.000 1.008 2092 F HN -0.026 nan 8.300 nan 0.000 0.480 2093 L N 1.149 122.360 121.223 -0.021 0.000 2.939 2093 L HA 0.106 4.446 4.340 0.000 0.000 0.239 2093 L C 0.070 176.890 176.870 -0.084 0.000 1.325 2093 L CA 0.272 55.086 54.840 -0.044 0.000 1.170 2093 L CB -0.667 41.429 42.059 0.060 0.000 1.538 2093 L HN -0.008 nan 8.230 nan 0.000 0.452 2094 K N 1.488 121.810 120.400 -0.130 0.000 2.762 2094 K HA 0.356 4.676 4.320 0.000 0.000 0.180 2094 K C -0.754 175.782 176.600 -0.106 0.000 1.067 2094 K CA -0.277 55.954 56.287 -0.093 0.000 0.973 2094 K CB 0.753 33.208 32.500 -0.075 0.000 1.290 2094 K HN 0.130 nan 8.250 nan 0.000 0.604 2095 V N -1.510 118.342 119.914 -0.104 0.000 3.126 2095 V HA 0.533 4.653 4.120 0.000 0.000 0.314 2095 V C -0.396 175.670 176.094 -0.046 0.000 1.138 2095 V CA -1.236 61.009 62.300 -0.093 0.000 1.034 2095 V CB 1.428 33.171 31.823 -0.133 0.000 1.075 2095 V HN 0.597 nan 8.190 nan 0.000 0.442 2096 D N 0.535 120.918 120.400 -0.029 0.000 2.370 2096 D HA 0.018 4.658 4.640 0.000 0.000 0.235 2096 D C 0.951 177.270 176.300 0.032 0.000 1.228 2096 D CA 0.436 54.438 54.000 0.004 0.000 0.884 2096 D CB 0.428 41.228 40.800 0.000 0.000 1.201 2096 D HN 0.686 nan 8.370 nan 0.000 0.456 2097 Q N 0.883 120.730 119.800 0.079 0.000 1.948 2097 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 2097 Q C 2.448 178.567 176.000 0.198 0.000 0.992 2097 Q CA 1.706 57.616 55.803 0.178 0.000 0.849 2097 Q CB -0.773 28.078 28.738 0.189 0.000 0.918 2097 Q HN 0.782 nan 8.270 nan 0.000 0.421 2098 G N 0.607 109.465 108.800 0.097 0.000 2.624 2098 G HA2 -0.372 3.588 3.960 0.000 0.000 0.221 2098 G HA3 -0.372 3.588 3.960 0.000 0.000 0.221 2098 G C 1.422 176.358 174.900 0.060 0.000 1.169 2098 G CA 1.805 46.941 45.100 0.061 0.000 0.771 2098 G HN 0.351 nan 8.290 nan 0.000 0.598 2099 T N 0.678 115.242 114.554 0.018 0.000 2.778 2099 T HA -0.137 4.213 4.350 0.000 0.000 0.269 2099 T C 2.194 176.874 174.700 -0.034 0.000 1.050 2099 T CA 1.319 63.407 62.100 -0.020 0.000 1.137 2099 T CB -0.165 68.673 68.868 -0.050 0.000 0.860 2099 T HN 0.160 nan 8.240 nan 0.000 0.468 2100 L N -0.089 121.121 121.223 -0.021 0.000 2.049 2100 L HA 0.234 4.574 4.340 0.000 0.000 0.203 2100 L C 1.948 178.742 176.870 -0.127 0.000 1.074 2100 L CA 1.532 56.312 54.840 -0.099 0.000 0.749 2100 L CB -0.782 41.193 42.059 -0.140 0.000 0.907 2100 L HN 0.149 nan 8.230 nan 0.000 0.439 2101 F N 0.779 120.667 119.950 -0.104 0.000 2.134 2101 F HA -0.200 4.327 4.527 0.000 0.000 0.299 2101 F C 2.354 178.096 175.800 -0.098 0.000 1.097 2101 F CA 1.731 59.662 58.000 -0.116 0.000 1.264 2101 F CB -0.506 38.406 39.000 -0.148 0.000 1.001 2101 F HN 0.220 nan 8.300 nan 0.000 0.479 2102 E N 0.178 120.434 120.200 0.094 0.000 2.333 2102 E HA -0.227 4.123 4.350 0.000 0.000 0.200 2102 E C 1.937 178.503 176.600 -0.056 0.000 1.010 2102 E CA 1.066 57.460 56.400 -0.011 0.000 0.841 2102 E CB -0.434 29.256 29.700 -0.017 0.000 0.757 2102 E HN 0.480 nan 8.360 nan 0.000 0.508 2103 L N 0.322 121.494 121.223 -0.085 0.000 2.418 2103 L HA -0.049 4.291 4.340 0.000 0.000 0.218 2103 L C 2.058 178.844 176.870 -0.139 0.000 1.125 2103 L CA 0.022 54.791 54.840 -0.118 0.000 0.835 2103 L CB -0.024 41.953 42.059 -0.136 0.000 0.953 2103 L HN 0.164 nan 8.230 nan 0.000 0.454 2104 I N -0.057 120.433 120.570 -0.134 0.000 2.277 2104 I HA -0.193 3.977 4.170 0.000 0.000 0.243 2104 I C 2.311 178.384 176.117 -0.073 0.000 1.094 2104 I CA 1.552 62.775 61.300 -0.129 0.000 1.393 2104 I CB -0.686 37.224 38.000 -0.149 0.000 1.078 2104 I HN 0.232 nan 8.210 nan 0.000 0.417 2105 L N 0.570 121.765 121.223 -0.047 0.000 2.275 2105 L HA -0.085 4.255 4.340 0.000 0.000 0.215 2105 L C 2.501 179.358 176.870 -0.020 0.000 1.119 2105 L CA 0.848 55.677 54.840 -0.018 0.000 0.790 2105 L CB -0.515 41.538 42.059 -0.009 0.000 0.919 2105 L HN 0.161 nan 8.230 nan 0.000 0.443 2106 A N -0.433 122.355 122.820 -0.053 0.000 2.081 2106 A HA 0.189 4.509 4.320 0.000 0.000 0.214 2106 A C 2.425 180.017 177.584 0.013 0.000 1.158 2106 A CA 0.969 52.986 52.037 -0.033 0.000 0.724 2106 A CB -0.235 18.720 19.000 -0.076 0.000 0.826 2106 A HN 0.313 nan 8.150 nan 0.000 0.463 2107 A N 0.568 123.352 122.820 -0.059 0.000 2.016 2107 A HA -0.092 4.228 4.320 0.000 0.000 0.217 2107 A C 1.869 179.428 177.584 -0.041 0.000 1.162 2107 A CA 1.640 53.622 52.037 -0.091 0.000 0.662 2107 A CB -0.562 18.311 19.000 -0.211 0.000 0.812 2107 A HN 0.578 nan 8.150 nan 0.000 0.450 2108 N N -1.126 117.565 118.700 -0.015 0.000 2.142 2108 N HA -0.216 4.524 4.740 0.000 0.000 0.186 2108 N C 1.540 177.070 175.510 0.033 0.000 1.023 2108 N CA 1.834 54.883 53.050 -0.002 0.000 0.852 2108 N CB -0.536 37.955 38.487 0.007 0.000 0.998 2108 N HN 0.485 nan 8.380 nan 0.000 0.424 2109 Y N 0.453 120.723 120.300 -0.050 0.000 2.165 2109 Y HA -0.032 4.518 4.550 0.000 0.000 0.286 2109 Y C 1.413 177.293 175.900 -0.034 0.000 1.155 2109 Y CA 1.664 59.742 58.100 -0.037 0.000 1.164 2109 Y CB 0.033 38.472 38.460 -0.035 0.000 0.978 2109 Y HN 0.139 nan 8.280 nan 0.000 0.513 2110 L N -0.373 120.884 121.223 0.056 0.000 2.693 2110 L HA 0.104 4.445 4.340 0.000 0.000 0.235 2110 L C 0.201 177.048 176.870 -0.039 0.000 1.127 2110 L CA 0.274 55.121 54.840 0.012 0.000 0.914 2110 L CB -0.018 42.086 42.059 0.075 0.000 1.193 2110 L HN 0.057 nan 8.230 nan 0.000 0.502 2111 D N 2.540 122.913 120.400 -0.044 0.000 2.803 2111 D HA -0.214 4.426 4.640 0.000 0.000 0.233 2111 D C -0.305 175.970 176.300 -0.041 0.000 1.182 2111 D CA 0.573 54.544 54.000 -0.049 0.000 0.726 2111 D CB -0.541 40.222 40.800 -0.061 0.000 0.987 2111 D HN 0.318 nan 8.370 nan 0.000 0.412 2112 I N 2.403 122.938 120.570 -0.057 0.000 2.347 2112 I HA 0.095 4.265 4.170 0.000 0.000 0.283 2112 I C 1.724 177.790 176.117 -0.086 0.000 1.058 2112 I CA -0.748 60.516 61.300 -0.061 0.000 1.202 2112 I CB 1.259 39.201 38.000 -0.097 0.000 1.386 2112 I HN 0.046 nan 8.210 nan 0.000 0.475 2113 K N 5.064 125.440 120.400 -0.040 0.000 1.990 2113 K HA -0.218 4.102 4.320 0.000 0.000 0.225 2113 K C 1.879 178.452 176.600 -0.045 0.000 1.053 2113 K CA 2.341 58.609 56.287 -0.032 0.000 0.982 2113 K CB -0.508 31.993 32.500 0.000 0.000 0.734 2113 K HN 0.747 nan 8.250 nan 0.000 0.448 2114 G N 1.741 110.549 108.800 0.013 0.000 2.907 2114 G HA2 -0.418 3.542 3.960 0.000 0.000 0.235 2114 G HA3 -0.418 3.542 3.960 0.000 0.000 0.235 2114 G C 1.429 176.286 174.900 -0.071 0.000 1.198 2114 G CA 1.653 46.793 45.100 0.067 0.000 0.766 2114 G HN 0.523 nan 8.290 nan 0.000 0.763 2115 L N -0.304 120.657 121.223 -0.437 0.000 2.034 2115 L HA -0.197 4.143 4.340 0.000 0.000 0.217 2115 L C 2.764 179.380 176.870 -0.425 0.000 1.077 2115 L CA 2.327 56.613 54.840 -0.924 0.000 0.769 2115 L CB -0.358 40.592 42.059 -1.848 0.000 0.890 2115 L HN 0.361 nan 8.230 nan 0.000 0.435 2116 L N 0.322 121.360 121.223 -0.307 0.000 1.971 2116 L HA -0.300 4.040 4.340 0.000 0.000 0.215 2116 L C 1.945 178.745 176.870 -0.118 0.000 1.072 2116 L CA 2.397 57.124 54.840 -0.188 0.000 0.758 2116 L CB -0.933 41.047 42.059 -0.131 0.000 0.889 2116 L HN 0.355 nan 8.230 nan 0.000 0.433 2117 D N -0.982 119.375 120.400 -0.072 0.000 2.205 2117 D HA -0.275 4.365 4.640 0.000 0.000 0.190 2117 D C 2.329 178.625 176.300 -0.006 0.000 1.002 2117 D CA 2.239 56.227 54.000 -0.021 0.000 0.848 2117 D CB -0.808 40.001 40.800 0.015 0.000 0.975 2117 D HN 0.278 nan 8.370 nan 0.000 0.449 2118 V N 0.402 120.333 119.914 0.028 0.000 2.231 2118 V HA -0.325 3.795 4.120 0.000 0.000 0.250 2118 V C 2.343 178.455 176.094 0.030 0.000 1.058 2118 V CA 3.599 65.943 62.300 0.073 0.000 1.022 2118 V CB -1.165 30.766 31.823 0.180 0.000 0.640 2118 V HN 0.568 nan 8.190 nan 0.000 0.445 2119 T N -1.662 112.881 114.554 -0.019 0.000 2.580 2119 T HA -0.376 3.975 4.350 0.000 0.000 0.265 2119 T C 2.079 176.726 174.700 -0.089 0.000 1.063 2119 T CA 2.042 64.101 62.100 -0.068 0.000 1.170 2119 T CB -1.782 66.997 68.868 -0.148 0.000 0.863 2119 T HN 0.719 nan 8.240 nan 0.000 0.418 2120 C N 2.707 121.947 119.300 -0.099 0.000 2.336 2120 C HA -0.252 4.208 4.460 0.000 0.000 0.272 2120 C C 2.776 177.733 174.990 -0.054 0.000 1.160 2120 C CA 2.027 60.989 59.018 -0.093 0.000 1.783 2120 C CB -1.374 26.327 27.740 -0.065 0.000 2.050 2120 C HN 0.738 nan 8.230 nan 0.000 0.443 2121 K N 0.195 120.584 120.400 -0.018 0.000 2.089 2121 K HA -0.217 4.103 4.320 0.000 0.000 0.210 2121 K C 2.066 178.670 176.600 0.006 0.000 1.048 2121 K CA 2.491 58.782 56.287 0.007 0.000 0.926 2121 K CB -0.748 31.768 32.500 0.028 0.000 0.714 2121 K HN 0.870 nan 8.250 nan 0.000 0.448 2122 T N -0.450 114.100 114.554 -0.007 0.000 2.720 2122 T HA -0.130 4.220 4.350 0.000 0.000 0.268 2122 T C 1.998 176.695 174.700 -0.005 0.000 1.037 2122 T CA 1.500 63.596 62.100 -0.006 0.000 1.144 2122 T CB -0.773 68.079 68.868 -0.026 0.000 0.864 2122 T HN 0.001 nan 8.240 nan 0.000 0.444 2123 V N 1.534 121.412 119.914 -0.060 0.000 3.026 2123 V HA 0.062 4.182 4.120 0.000 0.000 0.265 2123 V C 2.903 179.062 176.094 0.108 0.000 1.121 2123 V CA 1.208 63.480 62.300 -0.045 0.000 1.142 2123 V CB -1.457 30.246 31.823 -0.201 0.000 0.730 2123 V HN 0.754 nan 8.190 nan 0.000 0.503 2124 A N -0.015 122.842 122.820 0.062 0.000 1.942 2124 A HA -0.007 4.313 4.320 0.000 0.000 0.209 2124 A C 2.024 179.640 177.584 0.054 0.000 1.214 2124 A CA 0.924 53.002 52.037 0.068 0.000 0.686 2124 A CB -0.462 18.563 19.000 0.041 0.000 0.871 2124 A HN 0.531 nan 8.150 nan 0.000 0.460 2125 N N 0.054 118.780 118.700 0.044 0.000 2.205 2125 N HA -0.110 4.630 4.740 0.000 0.000 0.186 2125 N C 1.295 176.824 175.510 0.032 0.000 1.015 2125 N CA 1.245 54.315 53.050 0.033 0.000 0.862 2125 N CB -0.313 38.192 38.487 0.031 0.000 0.986 2125 N HN 0.463 nan 8.380 nan 0.000 0.429 2126 M N 0.289 119.930 119.600 0.067 0.000 2.814 2126 M HA -0.061 4.419 4.480 0.000 0.000 0.237 2126 M C 0.402 176.646 176.300 -0.093 0.000 1.039 2126 M CA 0.690 56.011 55.300 0.035 0.000 1.071 2126 M CB 0.011 32.731 32.600 0.201 0.000 1.501 2126 M HN 0.238 nan 8.290 nan 0.000 0.558 2127 I N -1.652 118.886 120.570 -0.054 0.000 4.730 2127 I HA 0.096 4.266 4.170 0.000 0.000 0.332 2127 I C 0.448 176.538 176.117 -0.045 0.000 1.299 2127 I CA 0.174 61.423 61.300 -0.085 0.000 1.294 2127 I CB -0.255 37.716 38.000 -0.048 0.000 1.317 2127 I HN -0.009 nan 8.210 nan 0.000 0.457 2128 K N 3.262 123.650 120.400 -0.020 0.000 2.079 2128 K HA 0.339 4.659 4.320 0.000 0.000 0.255 2128 K C 0.859 177.449 176.600 -0.016 0.000 1.114 2128 K CA 0.334 56.615 56.287 -0.010 0.000 1.056 2128 K CB -0.846 31.655 32.500 0.003 0.000 1.176 2128 K HN 0.462 nan 8.250 nan 0.000 0.353 2129 G N 2.207 110.994 108.800 -0.022 0.000 2.309 2129 G HA2 -0.209 3.751 3.960 0.000 0.000 0.183 2129 G HA3 -0.209 3.751 3.960 0.000 0.000 0.183 2129 G C -0.269 174.612 174.900 -0.033 0.000 1.063 2129 G CA -0.448 44.639 45.100 -0.022 0.000 0.768 2129 G HN 0.477 nan 8.290 nan 0.000 0.490 2130 K N -0.935 119.438 120.400 -0.045 0.000 2.430 2130 K HA 0.821 5.141 4.320 0.000 0.000 0.268 2130 K C -0.016 176.550 176.600 -0.056 0.000 1.043 2130 K CA -0.451 55.801 56.287 -0.058 0.000 0.899 2130 K CB 1.663 34.108 32.500 -0.092 0.000 1.472 2130 K HN 0.358 nan 8.250 nan 0.000 0.451 2131 T N -2.705 111.813 114.554 -0.060 0.000 2.910 2131 T HA 0.334 4.684 4.350 0.000 0.000 0.287 2131 T C -2.376 172.288 174.700 -0.059 0.000 1.050 2131 T CA -2.045 60.025 62.100 -0.049 0.000 1.011 2131 T CB 1.841 70.689 68.868 -0.035 0.000 1.195 2131 T HN 0.099 nan 8.240 nan 0.000 0.540 2132 P HA -0.184 nan 4.420 nan 0.000 0.212 2132 P C 1.566 178.840 177.300 -0.043 0.000 1.174 2132 P CA 1.047 64.124 63.100 -0.040 0.000 0.934 2132 P CB 0.073 31.760 31.700 -0.022 0.000 0.791 2133 E N -0.571 119.610 120.200 -0.032 0.000 2.333 2133 E HA -0.221 4.129 4.350 0.000 0.000 0.198 2133 E C 1.844 178.420 176.600 -0.040 0.000 1.007 2133 E CA 0.948 57.331 56.400 -0.028 0.000 0.845 2133 E CB -0.184 29.505 29.700 -0.019 0.000 0.766 2133 E HN 0.134 nan 8.360 nan 0.000 0.507 2134 E N 0.228 120.395 120.200 -0.055 0.000 2.112 2134 E HA -0.087 4.263 4.350 0.000 0.000 0.190 2134 E C 1.966 178.496 176.600 -0.117 0.000 0.979 2134 E CA 0.562 56.921 56.400 -0.069 0.000 0.814 2134 E CB -0.092 29.569 29.700 -0.065 0.000 0.762 2134 E HN 0.151 nan 8.360 nan 0.000 0.460 2135 I N 0.902 121.377 120.570 -0.157 0.000 2.090 2135 I HA -0.233 3.938 4.170 0.000 0.000 0.236 2135 I C 2.285 178.259 176.117 -0.238 0.000 1.064 2135 I CA 1.440 62.555 61.300 -0.308 0.000 1.324 2135 I CB -1.298 36.531 38.000 -0.287 0.000 1.044 2135 I HN 0.169 nan 8.210 nan 0.000 0.399 2136 R N 0.880 121.325 120.500 -0.092 0.000 2.185 2136 R HA -0.195 4.145 4.340 0.000 0.000 0.247 2136 R C 1.852 178.160 176.300 0.013 0.000 1.159 2136 R CA 1.145 57.247 56.100 0.003 0.000 0.988 2136 R CB -0.394 29.910 30.300 0.005 0.000 0.871 2136 R HN 0.402 nan 8.270 nan 0.000 0.458 2137 K N 0.124 120.511 120.400 -0.023 0.000 2.589 2137 K HA -0.043 4.277 4.320 0.000 0.000 0.192 2137 K C 0.983 177.592 176.600 0.015 0.000 1.029 2137 K CA 1.322 57.605 56.287 -0.007 0.000 1.031 2137 K CB 0.301 32.789 32.500 -0.021 0.000 0.821 2137 K HN 0.383 nan 8.250 nan 0.000 0.502 2138 T N -5.127 109.454 114.554 0.045 0.000 3.147 2138 T HA 0.158 4.508 4.350 0.000 0.000 0.275 2138 T C 1.028 175.982 174.700 0.423 0.000 0.879 2138 T CA -0.443 61.744 62.100 0.145 0.000 0.863 2138 T CB -0.216 68.701 68.868 0.081 0.000 1.236 2138 T HN 0.103 nan 8.240 nan 0.000 0.582 2139 F N 1.753 121.687 119.950 -0.026 0.000 2.746 2139 F HA 0.296 4.823 4.527 0.000 0.000 0.313 2139 F C 0.306 176.054 175.800 -0.088 0.000 1.095 2139 F CA -0.909 57.050 58.000 -0.068 0.000 1.224 2139 F CB 0.280 39.258 39.000 -0.037 0.000 1.060 2139 F HN 0.080 nan 8.300 nan 0.000 0.584 2140 N N 0.000 118.778 118.700 0.130 0.000 1.763 2140 N HA 0.000 4.740 4.740 0.000 0.000 0.220 2140 N CA 0.000 53.078 53.050 0.047 0.000 0.885 2140 N CB 0.000 38.490 38.487 0.004 0.000 1.341 2140 N HN 0.000 nan 8.380 nan 0.000 0.667