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 1fth_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 0.000 176.334 176.300 0.057 0.000 1.140 2003 M CA 0.000 55.323 55.300 0.038 0.000 0.988 2003 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2004 I N 4.671 125.264 120.570 0.039 0.000 2.634 2004 I HA 0.194 4.369 4.170 0.007 0.000 0.284 2004 I C 1.116 177.260 176.117 0.045 0.000 1.124 2004 I CA -0.130 61.197 61.300 0.044 0.000 1.417 2004 I CB 1.276 39.278 38.000 0.004 0.000 1.396 2004 I HN 0.665 nan 8.210 nan 0.000 0.571 2005 V N 1.442 121.389 119.914 0.054 0.000 3.337 2005 V HA 0.669 4.793 4.120 0.007 0.000 0.307 2005 V C 0.205 176.285 176.094 -0.023 0.000 1.505 2005 V CA 0.171 62.494 62.300 0.038 0.000 1.072 2005 V CB 0.069 31.953 31.823 0.102 0.000 0.929 2005 V HN 0.924 nan 8.190 nan 0.000 0.455 2006 G N -0.375 108.405 108.800 -0.033 0.000 2.404 2006 G HA2 0.517 4.481 3.960 0.007 0.000 0.298 2006 G HA3 0.517 4.481 3.960 0.007 0.000 0.298 2006 G C -2.167 172.741 174.900 0.013 0.000 1.577 2006 G CA -0.385 44.674 45.100 -0.068 0.000 0.847 2006 G HN 0.838 nan 8.290 nan 0.000 0.598 2007 H N -0.858 118.142 119.070 -0.115 0.000 3.026 2007 H HA 0.732 5.292 4.556 0.007 0.000 0.352 2007 H C -0.214 175.066 175.328 -0.081 0.000 1.090 2007 H CA 0.328 56.329 56.048 -0.079 0.000 1.268 2007 H CB 1.819 31.555 29.762 -0.043 0.000 1.816 2007 H HN 1.292 nan 8.280 nan 0.000 0.518 2008 G N 3.943 112.515 108.800 -0.379 0.000 2.733 2008 G HA2 0.549 4.514 3.960 0.007 0.000 0.297 2008 G HA3 0.549 4.514 3.960 0.007 0.000 0.297 2008 G C -1.329 173.400 174.900 -0.284 0.000 1.422 2008 G CA -0.591 44.297 45.100 -0.353 0.000 0.942 2008 G HN 0.805 nan 8.290 nan 0.000 0.510 2009 I N -1.384 119.059 120.570 -0.212 0.000 2.934 2009 I HA 0.958 5.132 4.170 0.007 0.000 0.306 2009 I C -1.736 174.363 176.117 -0.030 0.000 1.110 2009 I CA -1.140 60.103 61.300 -0.096 0.000 1.019 2009 I CB 2.918 40.864 38.000 -0.090 0.000 1.227 2009 I HN 0.510 nan 8.210 nan 0.000 0.434 2010 D N 2.918 123.334 120.400 0.027 0.000 2.736 2010 D HA 0.672 5.317 4.640 0.007 0.000 0.223 2010 D C -1.663 174.709 176.300 0.120 0.000 1.231 2010 D CA -0.368 53.678 54.000 0.077 0.000 0.818 2010 D CB 2.553 43.409 40.800 0.094 0.000 1.587 2010 D HN 0.669 nan 8.370 nan 0.000 0.463 2011 I N 1.641 122.300 120.570 0.148 0.000 2.582 2011 I HA 0.541 4.716 4.170 0.007 0.000 0.292 2011 I C -0.758 175.491 176.117 0.219 0.000 1.066 2011 I CA -0.853 60.541 61.300 0.158 0.000 1.053 2011 I CB 2.128 40.181 38.000 0.089 0.000 1.241 2011 I HN 0.290 nan 8.210 nan 0.000 0.421 2012 E N 4.098 124.437 120.200 0.231 0.000 2.317 2012 E HA 0.395 4.750 4.350 0.007 0.000 0.270 2012 E C -1.377 175.316 176.600 0.155 0.000 0.885 2012 E CA -0.595 55.908 56.400 0.172 0.000 0.760 2012 E CB 1.704 31.495 29.700 0.153 0.000 1.227 2012 E HN 0.325 nan 8.360 nan 0.000 0.434 2013 E N 4.346 124.581 120.200 0.057 0.000 2.200 2013 E HA 0.147 4.501 4.350 0.007 0.000 0.283 2013 E C 0.780 177.320 176.600 -0.100 0.000 1.015 2013 E CA -0.152 56.239 56.400 -0.014 0.000 0.819 2013 E CB 1.134 30.810 29.700 -0.040 0.000 1.081 2013 E HN 0.655 nan 8.360 nan 0.000 0.397 2014 L N 1.757 122.906 121.223 -0.123 0.000 2.042 2014 L HA -0.278 4.066 4.340 0.007 0.000 0.210 2014 L C 2.242 179.035 176.870 -0.128 0.000 1.076 2014 L CA 1.733 56.508 54.840 -0.109 0.000 0.749 2014 L CB -0.492 41.505 42.059 -0.104 0.000 0.893 2014 L HN 0.574 nan 8.230 nan 0.000 0.432 2015 A N -0.537 122.194 122.820 -0.148 0.000 1.948 2015 A HA -0.227 4.097 4.320 0.007 0.000 0.220 2015 A C 2.489 179.984 177.584 -0.148 0.000 1.177 2015 A CA 2.263 54.219 52.037 -0.135 0.000 0.636 2015 A CB -0.604 18.317 19.000 -0.131 0.000 0.815 2015 A HN 0.433 nan 8.150 nan 0.000 0.449 2016 S N -0.141 115.460 115.700 -0.166 0.000 2.383 2016 S HA -0.085 4.389 4.470 0.007 0.000 0.227 2016 S C 1.769 176.194 174.600 -0.292 0.000 1.026 2016 S CA 1.289 59.364 58.200 -0.208 0.000 0.981 2016 S CB -0.311 62.764 63.200 -0.209 0.000 0.818 2016 S HN 0.495 nan 8.310 nan 0.000 0.472 2017 I N 2.197 122.598 120.570 -0.281 0.000 2.252 2017 I HA -0.114 4.061 4.170 0.007 0.000 0.245 2017 I C 2.325 178.278 176.117 -0.273 0.000 1.102 2017 I CA 1.232 62.343 61.300 -0.315 0.000 1.385 2017 I CB -1.504 36.398 38.000 -0.164 0.000 1.064 2017 I HN 0.398 nan 8.210 nan 0.000 0.414 2018 E N 0.852 120.948 120.200 -0.172 0.000 2.085 2018 E HA -0.175 4.180 4.350 0.007 0.000 0.194 2018 E C 2.321 178.830 176.600 -0.151 0.000 0.994 2018 E CA 1.697 58.024 56.400 -0.121 0.000 0.801 2018 E CB -0.163 29.485 29.700 -0.087 0.000 0.743 2018 E HN 0.370 nan 8.360 nan 0.000 0.453 2019 S N 0.973 116.566 115.700 -0.179 0.000 2.356 2019 S HA -0.177 4.297 4.470 0.007 0.000 0.223 2019 S C 2.206 176.668 174.600 -0.229 0.000 1.032 2019 S CA 1.017 59.116 58.200 -0.169 0.000 1.005 2019 S CB -0.277 62.828 63.200 -0.157 0.000 0.867 2019 S HN 0.410 nan 8.310 nan 0.000 0.449 2020 A N 1.017 123.602 122.820 -0.393 0.000 1.940 2020 A HA -0.079 4.245 4.320 0.007 0.000 0.219 2020 A C 2.328 179.641 177.584 -0.451 0.000 1.176 2020 A CA 1.621 53.294 52.037 -0.606 0.000 0.631 2020 A CB -0.832 17.369 19.000 -1.333 0.000 0.814 2020 A HN 0.360 nan 8.150 nan 0.000 0.446 2021 V N -0.694 119.031 119.914 -0.315 0.000 2.379 2021 V HA -0.177 3.947 4.120 0.007 0.000 0.245 2021 V C 2.665 178.752 176.094 -0.012 0.000 1.044 2021 V CA 2.311 64.567 62.300 -0.073 0.000 1.036 2021 V CB -1.144 30.688 31.823 0.015 0.000 0.664 2021 V HN 0.581 nan 8.190 nan 0.000 0.453 2022 T N -0.469 114.059 114.554 -0.044 0.000 2.849 2022 T HA -0.249 4.106 4.350 0.007 0.000 0.270 2022 T C 2.037 176.745 174.700 0.012 0.000 1.066 2022 T CA 1.470 63.562 62.100 -0.013 0.000 1.130 2022 T CB -0.289 68.555 68.868 -0.040 0.000 0.864 2022 T HN 0.236 nan 8.240 nan 0.000 0.481 2023 R N -0.229 120.263 120.500 -0.014 0.000 2.152 2023 R HA -0.108 4.237 4.340 0.007 0.000 0.232 2023 R C 1.435 177.806 176.300 0.118 0.000 1.117 2023 R CA 1.480 57.589 56.100 0.015 0.000 0.981 2023 R CB -0.370 29.908 30.300 -0.037 0.000 0.870 2023 R HN 0.581 nan 8.270 nan 0.000 0.451 2024 H N -1.766 117.299 119.070 -0.008 0.000 3.898 2024 H HA -0.229 4.331 4.556 0.007 0.000 0.171 2024 H C 0.797 176.142 175.328 0.028 0.000 0.920 2024 H CA 1.775 57.832 56.048 0.016 0.000 1.238 2024 H CB -1.490 28.277 29.762 0.009 0.000 0.997 2024 H HN 0.541 nan 8.280 nan 0.000 0.380 2025 E N 0.152 120.330 120.200 -0.036 0.000 2.136 2025 E HA -0.192 4.162 4.350 0.007 0.000 0.208 2025 E C 1.698 178.228 176.600 -0.117 0.000 1.035 2025 E CA 1.482 57.846 56.400 -0.060 0.000 0.838 2025 E CB -0.438 29.269 29.700 0.010 0.000 0.748 2025 E HN 0.811 nan 8.360 nan 0.000 0.459 2026 G N -0.762 107.993 108.800 -0.076 0.000 2.244 2026 G HA2 -0.187 3.777 3.960 0.007 0.000 0.163 2026 G HA3 -0.187 3.777 3.960 0.007 0.000 0.163 2026 G C 0.106 175.002 174.900 -0.006 0.000 1.064 2026 G CA -0.073 44.981 45.100 -0.077 0.000 0.757 2026 G HN 0.179 nan 8.290 nan 0.000 0.484 2027 F N 1.758 121.634 119.950 -0.123 0.000 2.026 2027 F HA 0.077 4.609 4.527 0.007 0.000 0.296 2027 F C 2.675 178.364 175.800 -0.184 0.000 1.133 2027 F CA 3.100 61.015 58.000 -0.141 0.000 1.188 2027 F CB -0.480 38.445 39.000 -0.124 0.000 0.968 2027 F HN 0.362 nan 8.300 nan 0.000 0.476 2028 A N 0.081 122.810 122.820 -0.151 0.000 1.948 2028 A HA -0.250 4.074 4.320 0.007 0.000 0.220 2028 A C 2.288 179.673 177.584 -0.331 0.000 1.177 2028 A CA 1.910 53.736 52.037 -0.350 0.000 0.636 2028 A CB -0.754 18.052 19.000 -0.322 0.000 0.815 2028 A HN 0.329 nan 8.150 nan 0.000 0.449 2029 K N -0.144 120.132 120.400 -0.207 0.000 2.147 2029 K HA -0.148 4.176 4.320 0.007 0.000 0.205 2029 K C 2.177 178.665 176.600 -0.186 0.000 1.049 2029 K CA 1.701 57.893 56.287 -0.157 0.000 0.936 2029 K CB -0.266 32.177 32.500 -0.094 0.000 0.722 2029 K HN 0.811 nan 8.250 nan 0.000 0.446 2030 R N -0.335 120.013 120.500 -0.253 0.000 2.173 2030 R HA 0.043 4.387 4.340 0.007 0.000 0.208 2030 R C 1.715 177.782 176.300 -0.388 0.000 1.035 2030 R CA 0.684 56.635 56.100 -0.250 0.000 1.004 2030 R CB -0.140 30.030 30.300 -0.217 0.000 0.917 2030 R HN -0.149 nan 8.270 nan 0.000 0.462 2031 V N 1.417 120.962 119.914 -0.616 0.000 2.725 2031 V HA 0.138 4.262 4.120 0.007 0.000 0.247 2031 V C 1.130 177.023 176.094 -0.334 0.000 1.058 2031 V CA 0.676 62.525 62.300 -0.752 0.000 1.080 2031 V CB -0.113 31.112 31.823 -0.997 0.000 0.713 2031 V HN 0.150 nan 8.190 nan 0.000 0.465 2032 L N 0.581 121.638 121.223 -0.276 0.000 2.331 2032 L HA 0.473 4.817 4.340 0.007 0.000 0.275 2032 L C 0.693 177.507 176.870 -0.092 0.000 1.022 2032 L CA -0.384 54.361 54.840 -0.158 0.000 0.812 2032 L CB 1.728 43.680 42.059 -0.177 0.000 1.257 2032 L HN 0.207 nan 8.230 nan 0.000 0.435 2033 T N -1.294 113.229 114.554 -0.051 0.000 2.732 2033 T HA 0.344 4.698 4.350 0.007 0.000 0.287 2033 T C 1.238 175.925 174.700 -0.022 0.000 0.993 2033 T CA -0.014 62.066 62.100 -0.032 0.000 0.966 2033 T CB 1.268 70.120 68.868 -0.026 0.000 1.047 2033 T HN 0.637 nan 8.240 nan 0.000 0.527 2034 A N 0.223 123.035 122.820 -0.014 0.000 1.883 2034 A HA -0.009 4.315 4.320 0.007 0.000 0.217 2034 A C 2.223 179.809 177.584 0.004 0.000 1.186 2034 A CA 1.699 53.733 52.037 -0.005 0.000 0.624 2034 A CB -1.154 17.844 19.000 -0.004 0.000 0.822 2034 A HN 0.777 nan 8.150 nan 0.000 0.444 2035 L N -0.111 121.113 121.223 0.003 0.000 2.093 2035 L HA -0.108 4.236 4.340 0.007 0.000 0.208 2035 L C 2.244 179.130 176.870 0.027 0.000 1.085 2035 L CA 2.223 57.069 54.840 0.009 0.000 0.755 2035 L CB -0.539 41.520 42.059 0.000 0.000 0.904 2035 L HN 0.519 nan 8.230 nan 0.000 0.435 2036 E N -1.275 118.948 120.200 0.038 0.000 2.106 2036 E HA -0.279 4.075 4.350 0.007 0.000 0.192 2036 E C 2.074 178.747 176.600 0.122 0.000 0.984 2036 E CA 1.488 57.956 56.400 0.113 0.000 0.806 2036 E CB -0.232 29.520 29.700 0.086 0.000 0.750 2036 E HN 0.410 nan 8.360 nan 0.000 0.458 2037 M N 1.213 120.851 119.600 0.063 0.000 2.132 2037 M HA -0.151 4.333 4.480 0.007 0.000 0.263 2037 M C 1.597 177.960 176.300 0.105 0.000 1.065 2037 M CA 1.702 57.053 55.300 0.085 0.000 1.122 2037 M CB 0.072 32.692 32.600 0.032 0.000 1.365 2037 M HN -0.071 nan 8.290 nan 0.000 0.411 2038 E N -0.870 119.358 120.200 0.046 0.000 2.153 2038 E HA -0.240 4.114 4.350 0.007 0.000 0.194 2038 E C 2.032 178.621 176.600 -0.019 0.000 0.988 2038 E CA 1.154 57.565 56.400 0.017 0.000 0.811 2038 E CB -0.124 29.579 29.700 0.006 0.000 0.746 2038 E HN 0.358 nan 8.360 nan 0.000 0.466 2039 R N 0.252 120.726 120.500 -0.043 0.000 2.093 2039 R HA -0.098 4.247 4.340 0.007 0.000 0.224 2039 R C 1.852 177.995 176.300 -0.262 0.000 1.101 2039 R CA 1.049 57.050 56.100 -0.165 0.000 0.979 2039 R CB -0.743 29.425 30.300 -0.220 0.000 0.877 2039 R HN 0.178 nan 8.270 nan 0.000 0.441 2040 F N 1.396 121.131 119.950 -0.359 0.000 2.126 2040 F HA -0.171 4.360 4.527 0.006 0.000 0.299 2040 F C 1.861 177.563 175.800 -0.163 0.000 1.096 2040 F CA 2.275 60.099 58.000 -0.294 0.000 1.255 2040 F CB -0.721 38.225 39.000 -0.091 0.000 0.997 2040 F HN 0.235 nan 8.300 nan 0.000 0.479 2041 T N -2.539 111.946 114.554 -0.114 0.000 3.072 2041 T HA -0.067 4.287 4.350 0.007 0.000 0.266 2041 T C 1.799 176.386 174.700 -0.189 0.000 1.127 2041 T CA 0.839 62.830 62.100 -0.180 0.000 1.107 2041 T CB -0.879 67.967 68.868 -0.036 0.000 0.910 2041 T HN 0.363 nan 8.240 nan 0.000 0.513 2042 S N 0.179 115.771 115.700 -0.180 0.000 2.575 2042 S HA 0.401 4.876 4.470 0.007 0.000 0.215 2042 S C 0.441 174.940 174.600 -0.169 0.000 0.966 2042 S CA -0.696 57.416 58.200 -0.146 0.000 0.911 2042 S CB -0.403 62.730 63.200 -0.112 0.000 0.780 2042 S HN 0.481 nan 8.310 nan 0.000 0.514 2043 L N 0.701 121.779 121.223 -0.243 0.000 2.304 2043 L HA 0.679 5.023 4.340 0.007 0.000 0.268 2043 L C -0.162 176.568 176.870 -0.234 0.000 1.010 2043 L CA -0.899 53.810 54.840 -0.219 0.000 0.813 2043 L CB 1.764 43.681 42.059 -0.237 0.000 1.315 2043 L HN 0.082 nan 8.230 nan 0.000 0.445 2044 K N -0.760 119.542 120.400 -0.165 0.000 2.522 2044 K HA 0.614 4.939 4.320 0.007 0.000 0.275 2044 K C -0.106 176.436 176.600 -0.096 0.000 1.006 2044 K CA 0.124 56.325 56.287 -0.143 0.000 0.890 2044 K CB 1.981 34.418 32.500 -0.105 0.000 1.475 2044 K HN 0.715 nan 8.250 nan 0.000 0.441 2045 G N 1.941 110.694 108.800 -0.078 0.000 2.578 2045 G HA2 -0.375 3.589 3.960 0.007 0.000 0.275 2045 G HA3 -0.375 3.589 3.960 0.007 0.000 0.275 2045 G C 0.527 175.407 174.900 -0.033 0.000 1.271 2045 G CA 0.718 45.790 45.100 -0.047 0.000 0.941 2045 G HN 0.828 nan 8.290 nan 0.000 0.564 2046 R N 0.289 120.778 120.500 -0.019 0.000 2.117 2046 R HA -0.093 4.251 4.340 0.007 0.000 0.243 2046 R C 2.698 178.995 176.300 -0.005 0.000 1.143 2046 R CA 2.045 58.140 56.100 -0.009 0.000 0.968 2046 R CB -0.336 29.961 30.300 -0.005 0.000 0.863 2046 R HN 0.580 nan 8.270 nan 0.000 0.444 2047 R N 0.272 120.766 120.500 -0.009 0.000 2.127 2047 R HA -0.209 4.136 4.340 0.007 0.000 0.238 2047 R C 2.348 178.664 176.300 0.027 0.000 1.134 2047 R CA 2.044 58.145 56.100 0.002 0.000 0.975 2047 R CB -0.116 30.180 30.300 -0.007 0.000 0.865 2047 R HN 0.417 nan 8.270 nan 0.000 0.447 2048 Q N 0.010 119.803 119.800 -0.011 0.000 2.079 2048 Q HA -0.119 4.225 4.340 0.007 0.000 0.200 2048 Q C 1.848 177.966 176.000 0.197 0.000 0.974 2048 Q CA 1.143 56.937 55.803 -0.016 0.000 0.840 2048 Q CB 0.153 28.763 28.738 -0.213 0.000 0.898 2048 Q HN 0.293 nan 8.270 nan 0.000 0.430 2049 I N 1.075 121.725 120.570 0.134 0.000 2.493 2049 I HA -0.171 4.003 4.170 0.007 0.000 0.254 2049 I C 2.134 178.325 176.117 0.124 0.000 1.160 2049 I CA 1.140 62.533 61.300 0.155 0.000 1.445 2049 I CB -0.961 37.079 38.000 0.066 0.000 1.086 2049 I HN 0.335 nan 8.210 nan 0.000 0.433 2050 E N 0.827 121.073 120.200 0.076 0.000 2.107 2050 E HA -0.252 4.102 4.350 0.007 0.000 0.191 2050 E C 2.249 178.890 176.600 0.069 0.000 0.982 2050 E CA 1.191 57.592 56.400 0.001 0.000 0.809 2050 E CB -0.458 29.166 29.700 -0.127 0.000 0.756 2050 E HN 0.469 nan 8.360 nan 0.000 0.459 2051 Y N 0.058 120.390 120.300 0.053 0.000 2.133 2051 Y HA -0.156 4.398 4.550 0.007 0.000 0.287 2051 Y C 2.018 177.975 175.900 0.095 0.000 1.134 2051 Y CA 1.810 59.961 58.100 0.085 0.000 1.133 2051 Y CB -0.425 38.121 38.460 0.144 0.000 0.987 2051 Y HN 0.227 nan 8.280 nan 0.000 0.502 2052 L N 0.772 122.165 121.223 0.283 0.000 2.012 2052 L HA -0.136 4.209 4.340 0.007 0.000 0.210 2052 L C 2.439 179.355 176.870 0.076 0.000 1.073 2052 L CA 2.261 57.165 54.840 0.106 0.000 0.748 2052 L CB -1.399 40.722 42.059 0.103 0.000 0.891 2052 L HN 0.287 nan 8.230 nan 0.000 0.431 2053 A N -0.646 122.231 122.820 0.095 0.000 1.933 2053 A HA -0.080 4.244 4.320 0.007 0.000 0.218 2053 A C 2.333 179.998 177.584 0.135 0.000 1.175 2053 A CA 1.569 53.669 52.037 0.106 0.000 0.628 2053 A CB -1.565 17.468 19.000 0.055 0.000 0.814 2053 A HN 0.547 nan 8.150 nan 0.000 0.444 2054 G N -0.976 107.846 108.800 0.036 0.000 2.408 2054 G HA2 -0.175 3.789 3.960 0.007 0.000 0.217 2054 G HA3 -0.175 3.789 3.960 0.007 0.000 0.217 2054 G C 1.675 176.554 174.900 -0.034 0.000 1.150 2054 G CA 0.979 46.082 45.100 0.005 0.000 0.776 2054 G HN 0.431 nan 8.290 nan 0.000 0.542 2055 R N -0.790 119.637 120.500 -0.121 0.000 2.115 2055 R HA 0.019 4.363 4.340 0.007 0.000 0.230 2055 R C 1.938 178.257 176.300 0.032 0.000 1.111 2055 R CA 0.717 56.728 56.100 -0.147 0.000 0.976 2055 R CB -0.750 29.400 30.300 -0.251 0.000 0.870 2055 R HN 0.602 nan 8.270 nan 0.000 0.445 2056 W N 0.057 121.342 121.300 -0.026 0.000 2.379 2056 W HA -0.126 4.538 4.660 0.006 0.000 0.307 2056 W C 2.474 179.058 176.519 0.108 0.000 1.200 2056 W CA 1.861 59.257 57.345 0.086 0.000 1.297 2056 W CB -0.496 29.026 29.460 0.102 0.000 1.140 2056 W HN 0.057 nan 8.180 nan 0.000 0.507 2057 S N -0.070 115.876 115.700 0.409 0.000 2.368 2057 S HA -0.190 4.284 4.470 0.007 0.000 0.225 2057 S C 1.963 176.621 174.600 0.095 0.000 1.030 2057 S CA 1.782 60.153 58.200 0.284 0.000 0.999 2057 S CB -0.776 62.588 63.200 0.274 0.000 0.844 2057 S HN 0.304 nan 8.310 nan 0.000 0.459 2058 A N 1.235 124.096 122.820 0.069 0.000 1.898 2058 A HA -0.038 4.286 4.320 0.007 0.000 0.216 2058 A C 2.111 179.788 177.584 0.154 0.000 1.181 2058 A CA 1.455 53.542 52.037 0.084 0.000 0.620 2058 A CB -0.489 18.483 19.000 -0.047 0.000 0.819 2058 A HN 0.600 nan 8.150 nan 0.000 0.442 2059 K N -0.678 119.744 120.400 0.038 0.000 2.148 2059 K HA -0.155 4.169 4.320 0.007 0.000 0.204 2059 K C 2.024 178.569 176.600 -0.093 0.000 1.050 2059 K CA 1.462 57.760 56.287 0.019 0.000 0.942 2059 K CB -0.030 32.426 32.500 -0.074 0.000 0.724 2059 K HN 0.545 nan 8.250 nan 0.000 0.446 2060 E N 1.177 121.232 120.200 -0.242 0.000 2.107 2060 E HA -0.076 4.279 4.350 0.007 0.000 0.191 2060 E C 1.747 178.278 176.600 -0.114 0.000 0.982 2060 E CA 1.134 57.358 56.400 -0.293 0.000 0.809 2060 E CB -0.045 29.359 29.700 -0.495 0.000 0.756 2060 E HN 0.250 nan 8.360 nan 0.000 0.459 2061 A N -0.027 122.779 122.820 -0.024 0.000 1.930 2061 A HA -0.110 4.215 4.320 0.007 0.000 0.217 2061 A C 2.124 179.703 177.584 -0.010 0.000 1.175 2061 A CA 1.311 53.347 52.037 -0.003 0.000 0.627 2061 A CB -0.889 18.144 19.000 0.056 0.000 0.815 2061 A HN 0.486 nan 8.150 nan 0.000 0.443 2062 F N 1.139 121.028 119.950 -0.102 0.000 2.146 2062 F HA -0.100 4.431 4.527 0.007 0.000 0.298 2062 F C 2.470 178.136 175.800 -0.223 0.000 1.096 2062 F CA 1.741 59.615 58.000 -0.211 0.000 1.275 2062 F CB -0.299 38.503 39.000 -0.330 0.000 1.008 2062 F HN 0.183 nan 8.300 nan 0.000 0.480 2063 S N 0.472 116.170 115.700 -0.003 0.000 2.368 2063 S HA -0.197 4.277 4.470 0.007 0.000 0.225 2063 S C 1.880 176.358 174.600 -0.203 0.000 1.030 2063 S CA 1.541 59.676 58.200 -0.109 0.000 0.999 2063 S CB -0.319 62.812 63.200 -0.114 0.000 0.844 2063 S HN 0.396 nan 8.310 nan 0.000 0.459 2064 K N 1.220 121.513 120.400 -0.178 0.000 2.155 2064 K HA 0.103 4.427 4.320 0.007 0.000 0.203 2064 K C 2.260 178.735 176.600 -0.208 0.000 1.052 2064 K CA 0.937 57.125 56.287 -0.165 0.000 0.948 2064 K CB -0.219 32.203 32.500 -0.130 0.000 0.728 2064 K HN 0.325 nan 8.250 nan 0.000 0.448 2065 A N 0.933 123.582 122.820 -0.285 0.000 2.015 2065 A HA -0.070 4.254 4.320 0.007 0.000 0.219 2065 A C 1.946 179.311 177.584 -0.363 0.000 1.163 2065 A CA 1.098 52.948 52.037 -0.312 0.000 0.646 2065 A CB -0.208 18.566 19.000 -0.378 0.000 0.806 2065 A HN 0.138 nan 8.150 nan 0.000 0.448 2066 M N -1.727 117.603 119.600 -0.451 0.000 2.541 2066 M HA 0.134 4.618 4.480 0.007 0.000 0.252 2066 M C 1.361 177.533 176.300 -0.214 0.000 1.125 2066 M CA 1.109 56.181 55.300 -0.380 0.000 1.091 2066 M CB -0.085 32.244 32.600 -0.452 0.000 1.420 2066 M HN 0.714 nan 8.290 nan 0.000 0.486 2067 G N 0.965 109.656 108.800 -0.183 0.000 2.134 2067 G HA2 -0.193 3.771 3.960 0.007 0.000 0.209 2067 G HA3 -0.193 3.771 3.960 0.007 0.000 0.209 2067 G C 0.229 175.069 174.900 -0.100 0.000 0.993 2067 G CA 0.511 45.539 45.100 -0.120 0.000 0.669 2067 G HN 0.446 nan 8.290 nan 0.000 0.519 2068 T N -1.767 112.718 114.554 -0.115 0.000 2.550 2068 T HA 0.823 5.178 4.350 0.007 0.000 0.256 2068 T C 0.301 174.941 174.700 -0.099 0.000 0.866 2068 T CA 0.781 62.826 62.100 -0.092 0.000 1.163 2068 T CB 1.375 70.193 68.868 -0.084 0.000 1.460 2068 T HN 1.538 nan 8.240 nan 0.000 0.498 2069 G N 0.399 109.139 108.800 -0.100 0.000 2.619 2069 G HA2 0.554 4.518 3.960 0.007 0.000 0.296 2069 G HA3 0.554 4.518 3.960 0.007 0.000 0.296 2069 G C 0.220 175.012 174.900 -0.179 0.000 1.334 2069 G CA -0.520 44.507 45.100 -0.121 0.000 0.934 2069 G HN 0.646 nan 8.290 nan 0.000 0.476 2070 I N 0.866 121.271 120.570 -0.275 0.000 2.454 2070 I HA -0.071 4.103 4.170 0.007 0.000 0.254 2070 I C 2.369 178.184 176.117 -0.502 0.000 1.156 2070 I CA 1.526 62.534 61.300 -0.487 0.000 1.433 2070 I CB 0.108 37.646 38.000 -0.769 0.000 1.082 2070 I HN 0.324 nan 8.210 nan 0.000 0.432 2071 S N 0.160 115.710 115.700 -0.250 0.000 2.481 2071 S HA -0.085 4.389 4.470 0.007 0.000 0.231 2071 S C 1.800 176.349 174.600 -0.085 0.000 0.996 2071 S CA 0.987 59.127 58.200 -0.100 0.000 0.942 2071 S CB -0.152 63.061 63.200 0.022 0.000 0.768 2071 S HN 0.533 nan 8.310 nan 0.000 0.520 2072 K N 0.435 120.770 120.400 -0.108 0.000 2.287 2072 K HA 0.298 4.622 4.320 0.007 0.000 0.199 2072 K C 1.869 178.417 176.600 -0.087 0.000 1.061 2072 K CA 0.110 56.354 56.287 -0.073 0.000 0.976 2072 K CB -0.098 32.368 32.500 -0.057 0.000 0.898 2072 K HN 0.170 nan 8.250 nan 0.000 0.492 2073 L N 0.705 121.849 121.223 -0.131 0.000 2.179 2073 L HA 0.049 4.394 4.340 0.007 0.000 0.208 2073 L C 0.143 176.936 176.870 -0.128 0.000 1.096 2073 L CA 0.814 55.586 54.840 -0.113 0.000 0.779 2073 L CB 0.176 42.171 42.059 -0.108 0.000 0.922 2073 L HN 0.366 nan 8.230 nan 0.000 0.443 2074 G N -1.823 106.852 108.800 -0.210 0.000 3.338 2074 G HA2 -0.244 3.720 3.960 0.007 0.000 0.686 2074 G HA3 -0.244 3.720 3.960 0.007 0.000 0.686 2074 G C -0.151 174.640 174.900 -0.180 0.000 1.053 2074 G CA -0.210 44.800 45.100 -0.149 0.000 0.852 2074 G HN 0.125 nan 8.290 nan 0.000 0.545 2075 F N 0.587 120.493 119.950 -0.073 0.000 2.216 2075 F HA -0.078 4.452 4.527 0.006 0.000 0.300 2075 F C 2.762 178.508 175.800 -0.089 0.000 1.085 2075 F CA 1.772 59.713 58.000 -0.099 0.000 1.326 2075 F CB 0.044 38.973 39.000 -0.117 0.000 1.027 2075 F HN 0.465 nan 8.300 nan 0.000 0.497 2076 Q N 0.061 119.925 119.800 0.107 0.000 2.488 2076 Q HA -0.094 4.250 4.340 0.007 0.000 0.211 2076 Q C 0.790 176.791 176.000 0.002 0.000 0.967 2076 Q CA 0.823 56.648 55.803 0.037 0.000 0.926 2076 Q CB -0.394 28.359 28.738 0.024 0.000 0.992 2076 Q HN 0.500 nan 8.270 nan 0.000 0.506 2077 D N -0.196 120.194 120.400 -0.017 0.000 2.339 2077 D HA 0.120 4.765 4.640 0.007 0.000 0.217 2077 D C 0.346 176.605 176.300 -0.068 0.000 1.050 2077 D CA 0.248 54.224 54.000 -0.040 0.000 0.856 2077 D CB 0.814 41.587 40.800 -0.046 0.000 0.922 2077 D HN 0.173 nan 8.370 nan 0.000 0.518 2078 L N 0.358 121.543 121.223 -0.063 0.000 2.370 2078 L HA 0.481 4.826 4.340 0.007 0.000 0.266 2078 L C -0.295 176.554 176.870 -0.035 0.000 1.002 2078 L CA -0.715 54.087 54.840 -0.064 0.000 0.818 2078 L CB 2.972 44.984 42.059 -0.078 0.000 1.325 2078 L HN -0.261 nan 8.230 nan 0.000 0.418 2079 E N 1.592 121.771 120.200 -0.036 0.000 2.290 2079 E HA 0.585 4.939 4.350 0.007 0.000 0.274 2079 E C -1.980 174.440 176.600 -0.300 0.000 0.889 2079 E CA -0.578 55.745 56.400 -0.128 0.000 0.760 2079 E CB 2.808 32.452 29.700 -0.092 0.000 1.206 2079 E HN 0.315 nan 8.360 nan 0.000 0.419 2080 V N 5.797 125.469 119.914 -0.403 0.000 2.407 2080 V HA 0.458 4.582 4.120 0.007 0.000 0.291 2080 V C -0.195 175.645 176.094 -0.423 0.000 1.018 2080 V CA -0.545 61.397 62.300 -0.596 0.000 0.842 2080 V CB 1.083 32.484 31.823 -0.703 0.000 0.996 2080 V HN 0.611 nan 8.190 nan 0.000 0.426 2081 L N 3.482 124.378 121.223 -0.545 0.000 2.260 2081 L HA 0.712 5.057 4.340 0.007 0.000 0.265 2081 L C -0.254 176.474 176.870 -0.237 0.000 1.015 2081 L CA -0.930 53.706 54.840 -0.341 0.000 0.826 2081 L CB 1.753 43.611 42.059 -0.335 0.000 1.373 2081 L HN 0.460 nan 8.230 nan 0.000 0.450 2082 N N 1.144 119.853 118.700 0.015 0.000 2.342 2082 N HA 0.248 4.992 4.740 0.007 0.000 0.293 2082 N C -1.222 174.435 175.510 0.245 0.000 1.026 2082 N CA -0.410 52.727 53.050 0.145 0.000 0.857 2082 N CB 1.875 40.437 38.487 0.126 0.000 1.256 2082 N HN 0.712 nan 8.380 nan 0.000 0.484 2083 N N 0.101 118.979 118.700 0.297 0.000 2.327 2083 N HA 0.031 4.776 4.740 0.007 0.000 0.257 2083 N C 0.831 176.405 175.510 0.107 0.000 1.281 2083 N CA -0.501 52.664 53.050 0.192 0.000 0.942 2083 N CB 0.916 39.429 38.487 0.044 0.000 1.199 2083 N HN 0.505 nan 8.380 nan 0.000 0.532 2084 E N -0.276 119.963 120.200 0.065 0.000 2.463 2084 E HA -0.185 4.169 4.350 0.007 0.000 0.201 2084 E C 1.120 177.748 176.600 0.046 0.000 1.045 2084 E CA 0.838 57.268 56.400 0.050 0.000 0.872 2084 E CB -0.132 29.587 29.700 0.033 0.000 0.797 2084 E HN 0.543 nan 8.360 nan 0.000 0.538 2085 R N -0.496 120.034 120.500 0.049 0.000 2.308 2085 R HA 0.139 4.483 4.340 0.007 0.000 0.202 2085 R C 1.070 177.408 176.300 0.062 0.000 0.898 2085 R CA 0.530 56.659 56.100 0.048 0.000 1.046 2085 R CB 0.952 31.277 30.300 0.041 0.000 1.026 2085 R HN 0.386 nan 8.270 nan 0.000 0.512 2086 G N 0.476 109.324 108.800 0.079 0.000 2.179 2086 G HA2 -0.249 3.715 3.960 0.007 0.000 0.220 2086 G HA3 -0.249 3.715 3.960 0.007 0.000 0.220 2086 G C 0.126 175.088 174.900 0.104 0.000 0.990 2086 G CA -0.078 45.076 45.100 0.090 0.000 0.646 2086 G HN 0.447 nan 8.290 nan 0.000 0.517 2087 A N 1.654 124.540 122.820 0.111 0.000 2.401 2087 A HA 0.708 5.032 4.320 0.007 0.000 0.259 2087 A C -1.511 176.179 177.584 0.176 0.000 1.103 2087 A CA -0.818 51.296 52.037 0.127 0.000 0.789 2087 A CB 0.575 19.644 19.000 0.115 0.000 1.035 2087 A HN 0.242 nan 8.150 nan 0.000 0.491 2088 P HA 0.449 nan 4.420 nan 0.000 0.284 2088 P C -1.377 176.023 177.300 0.167 0.000 1.253 2088 P CA 0.235 63.391 63.100 0.094 0.000 0.800 2088 P CB 0.669 32.374 31.700 0.008 0.000 0.961 2089 Y N -0.490 119.760 120.300 -0.084 0.000 2.624 2089 Y HA 0.604 5.158 4.550 0.007 0.000 0.334 2089 Y C -1.709 174.108 175.900 -0.139 0.000 1.155 2089 Y CA -1.600 56.469 58.100 -0.053 0.000 1.046 2089 Y CB 0.565 39.020 38.460 -0.008 0.000 1.316 2089 Y HN 0.032 nan 8.280 nan 0.000 0.457 2090 F N 2.408 122.330 119.950 -0.046 0.000 2.421 2090 F HA 0.312 4.843 4.527 0.006 0.000 0.358 2090 F C 1.313 177.054 175.800 -0.098 0.000 1.115 2090 F CA 0.406 58.309 58.000 -0.160 0.000 1.160 2090 F CB 1.666 40.587 39.000 -0.132 0.000 1.123 2090 F HN 0.727 nan 8.300 nan 0.000 0.508 2091 S N 1.713 117.348 115.700 -0.109 0.000 2.501 2091 S HA 0.156 4.630 4.470 0.007 0.000 0.220 2091 S C 0.306 174.935 174.600 0.048 0.000 0.997 2091 S CA 0.000 58.206 58.200 0.010 0.000 0.919 2091 S CB 0.023 63.164 63.200 -0.098 0.000 0.778 2091 S HN 0.692 nan 8.310 nan 0.000 0.523 2092 Q N 0.121 119.942 119.800 0.036 0.000 2.289 2092 Q HA 0.770 5.114 4.340 0.007 0.000 0.270 2092 Q C -1.438 174.555 176.000 -0.013 0.000 1.038 2092 Q CA -0.490 55.323 55.803 0.016 0.000 0.812 2092 Q CB 2.420 31.153 28.738 -0.009 0.000 1.300 2092 Q HN 0.433 nan 8.270 nan 0.000 0.427 2093 A N 2.348 125.138 122.820 -0.050 0.000 2.597 2093 A HA 0.635 4.960 4.320 0.007 0.000 0.292 2093 A C -2.726 174.845 177.584 -0.023 0.000 1.057 2093 A CA -0.989 50.949 52.037 -0.166 0.000 0.674 2093 A CB 1.196 19.953 19.000 -0.404 0.000 1.278 2093 A HN 0.542 nan 8.150 nan 0.000 0.416 2094 P HA 0.512 nan 4.420 nan 0.000 0.219 2094 P C -1.195 176.273 177.300 0.280 0.000 1.847 2094 P CA 0.333 63.503 63.100 0.117 0.000 1.059 2094 P CB -0.728 31.026 31.700 0.090 0.000 1.900 2095 F N 0.143 120.120 119.950 0.045 0.000 2.650 2095 F HA 0.272 4.803 4.527 0.008 0.000 0.310 2095 F C 0.465 176.276 175.800 0.018 0.000 1.112 2095 F CA -0.448 57.583 58.000 0.053 0.000 0.986 2095 F CB 1.710 40.785 39.000 0.125 0.000 1.285 2095 F HN -0.251 nan 8.300 nan 0.000 0.440 2096 S N 1.896 117.111 115.700 -0.807 0.000 2.503 2096 S HA 0.241 4.715 4.470 0.007 0.000 0.215 2096 S C 0.792 175.024 174.600 -0.614 0.000 1.003 2096 S CA 0.424 58.300 58.200 -0.541 0.000 0.910 2096 S CB 0.460 63.423 63.200 -0.394 0.000 0.790 2096 S HN 0.835 nan 8.310 nan 0.000 0.514 2097 G N 1.184 109.227 108.800 -1.262 0.000 2.630 2097 G HA2 0.428 4.392 3.960 0.007 0.000 0.223 2097 G HA3 0.428 4.392 3.960 0.007 0.000 0.223 2097 G C -0.562 174.358 174.900 0.032 0.000 1.434 2097 G CA -0.580 44.237 45.100 -0.473 0.000 1.057 2097 G HN 0.173 nan 8.290 nan 0.000 0.570 2098 K N -0.368 120.150 120.400 0.196 0.000 2.130 2098 K HA 0.487 4.811 4.320 0.007 0.000 0.268 2098 K C -0.870 175.764 176.600 0.057 0.000 0.983 2098 K CA -0.139 56.179 56.287 0.050 0.000 0.893 2098 K CB 1.763 34.274 32.500 0.019 0.000 1.066 2098 K HN 0.208 nan 8.250 nan 0.000 0.450 2099 I N 2.719 123.186 120.570 -0.171 0.000 2.382 2099 I HA 0.245 4.419 4.170 0.007 0.000 0.286 2099 I C -1.110 174.857 176.117 -0.249 0.000 1.002 2099 I CA -0.745 60.491 61.300 -0.107 0.000 1.135 2099 I CB 0.967 38.962 38.000 -0.007 0.000 1.288 2099 I HN 0.439 nan 8.210 nan 0.000 0.448 2100 W N 7.779 129.164 121.300 0.142 0.000 2.314 2100 W HA 0.604 5.268 4.660 0.007 0.000 0.310 2100 W C -0.561 176.059 176.519 0.168 0.000 1.075 2100 W CA -0.614 56.816 57.345 0.142 0.000 1.253 2100 W CB 1.181 30.698 29.460 0.095 0.000 1.238 2100 W HN 0.248 nan 8.180 nan 0.000 0.440 2101 L N 3.252 124.689 121.223 0.357 0.000 2.370 2101 L HA 0.845 5.190 4.340 0.007 0.000 0.266 2101 L C -0.523 176.487 176.870 0.234 0.000 1.002 2101 L CA -0.356 54.666 54.840 0.302 0.000 0.818 2101 L CB 2.219 44.480 42.059 0.336 0.000 1.325 2101 L HN 0.221 nan 8.230 nan 0.000 0.418 2102 S N 3.950 119.764 115.700 0.190 0.000 2.536 2102 S HA 0.803 5.277 4.470 0.007 0.000 0.271 2102 S C -1.232 173.441 174.600 0.121 0.000 1.134 2102 S CA -0.553 57.735 58.200 0.146 0.000 0.897 2102 S CB 0.941 64.223 63.200 0.137 0.000 1.094 2102 S HN 0.569 nan 8.310 nan 0.000 0.473 2103 I N 2.330 122.964 120.570 0.106 0.000 2.689 2103 I HA 0.653 4.828 4.170 0.007 0.000 0.299 2103 I C -0.310 175.877 176.117 0.117 0.000 1.059 2103 I CA -0.591 60.773 61.300 0.107 0.000 1.055 2103 I CB 2.308 40.362 38.000 0.090 0.000 1.243 2103 I HN 0.553 nan 8.210 nan 0.000 0.425 2104 S N 3.712 119.490 115.700 0.130 0.000 2.550 2104 S HA 0.611 5.085 4.470 0.007 0.000 0.270 2104 S C -1.472 173.229 174.600 0.169 0.000 1.145 2104 S CA -0.567 57.698 58.200 0.108 0.000 0.852 2104 S CB 1.308 64.539 63.200 0.051 0.000 1.119 2104 S HN 0.829 nan 8.310 nan 0.000 0.465 2105 H N -0.148 118.970 119.070 0.081 0.000 2.977 2105 H HA 0.773 5.334 4.556 0.007 0.000 0.350 2105 H C -0.684 174.705 175.328 0.102 0.000 1.238 2105 H CA -0.468 55.640 56.048 0.100 0.000 1.124 2105 H CB 1.168 30.987 29.762 0.094 0.000 1.866 2105 H HN 0.734 nan 8.280 nan 0.000 0.550 2106 T N -2.477 112.234 114.554 0.260 0.000 2.676 2106 T HA 0.134 4.488 4.350 0.007 0.000 0.269 2106 T C 0.559 175.402 174.700 0.239 0.000 0.952 2106 T CA -0.506 61.712 62.100 0.197 0.000 1.040 2106 T CB 1.631 70.638 68.868 0.233 0.000 1.352 2106 T HN 0.571 nan 8.240 nan 0.000 0.554 2107 D N -0.456 120.038 120.400 0.156 0.000 2.264 2107 D HA -0.026 4.618 4.640 0.007 0.000 0.208 2107 D C 1.594 177.899 176.300 0.008 0.000 0.966 2107 D CA 1.202 55.256 54.000 0.091 0.000 0.864 2107 D CB 0.325 41.159 40.800 0.056 0.000 0.933 2107 D HN 0.562 nan 8.370 nan 0.000 0.499 2108 Q N -1.747 118.037 119.800 -0.028 0.000 2.369 2108 Q HA 0.140 4.484 4.340 0.007 0.000 0.254 2108 Q C -0.217 175.459 176.000 -0.541 0.000 0.858 2108 Q CA 0.064 55.626 55.803 -0.402 0.000 0.961 2108 Q CB 1.131 29.437 28.738 -0.721 0.000 1.119 2108 Q HN 0.066 nan 8.270 nan 0.000 0.538 2109 F N -0.868 119.119 119.950 0.063 0.000 2.654 2109 F HA 0.663 5.192 4.527 0.004 0.000 0.334 2109 F C -0.471 175.392 175.800 0.104 0.000 1.078 2109 F CA -1.358 56.681 58.000 0.066 0.000 0.986 2109 F CB 1.372 40.406 39.000 0.057 0.000 1.362 2109 F HN -0.349 nan 8.300 nan 0.000 0.498 2110 V N 0.113 120.219 119.914 0.319 0.000 2.888 2110 V HA 0.758 4.882 4.120 0.007 0.000 0.309 2110 V C -1.209 175.007 176.094 0.203 0.000 1.114 2110 V CA -0.071 62.375 62.300 0.244 0.000 0.940 2110 V CB 2.181 34.115 31.823 0.186 0.000 1.021 2110 V HN 0.915 nan 8.190 nan 0.000 0.426 2111 T N 4.313 118.967 114.554 0.168 0.000 2.896 2111 T HA 0.915 5.269 4.350 0.007 0.000 0.297 2111 T C -0.927 173.846 174.700 0.120 0.000 1.108 2111 T CA 0.248 62.426 62.100 0.130 0.000 1.004 2111 T CB 1.651 70.572 68.868 0.088 0.000 1.159 2111 T HN 1.717 nan 8.240 nan 0.000 0.499 2112 A N 1.674 124.559 122.820 0.108 0.000 2.572 2112 A HA 0.827 5.151 4.320 0.007 0.000 0.295 2112 A C -0.829 176.812 177.584 0.094 0.000 1.072 2112 A CA -0.667 51.434 52.037 0.107 0.000 0.691 2112 A CB 1.931 20.999 19.000 0.113 0.000 1.291 2112 A HN 0.851 nan 8.150 nan 0.000 0.404 2113 S N 0.208 115.977 115.700 0.115 0.000 2.547 2113 S HA 0.718 5.192 4.470 0.007 0.000 0.281 2113 S C -1.476 173.227 174.600 0.172 0.000 1.118 2113 S CA -0.375 57.896 58.200 0.118 0.000 0.947 2113 S CB 1.345 64.629 63.200 0.139 0.000 1.053 2113 S HN 1.217 nan 8.310 nan 0.000 0.482 2114 V N 5.578 125.589 119.914 0.161 0.000 2.709 2114 V HA 0.635 4.760 4.120 0.007 0.000 0.308 2114 V C -0.814 175.421 176.094 0.235 0.000 1.062 2114 V CA -0.599 61.816 62.300 0.192 0.000 0.901 2114 V CB 1.807 33.706 31.823 0.127 0.000 1.003 2114 V HN 0.869 nan 8.190 nan 0.000 0.425 2115 I N 5.023 125.735 120.570 0.236 0.000 2.466 2115 I HA 0.486 4.660 4.170 0.007 0.000 0.289 2115 I C -0.865 175.356 176.117 0.173 0.000 1.026 2115 I CA -0.462 60.959 61.300 0.201 0.000 1.078 2115 I CB 1.980 40.076 38.000 0.160 0.000 1.249 2115 I HN 0.318 nan 8.210 nan 0.000 0.429 2116 L N 5.753 127.003 121.223 0.045 0.000 2.309 2116 L HA 0.596 4.941 4.340 0.007 0.000 0.282 2116 L C -0.241 176.731 176.870 0.171 0.000 1.036 2116 L CA -0.402 54.431 54.840 -0.011 0.000 0.806 2116 L CB 1.651 43.494 42.059 -0.361 0.000 1.220 2116 L HN 0.614 nan 8.230 nan 0.000 0.429 2117 E N 2.266 122.660 120.200 0.324 0.000 2.292 2117 E HA 0.467 4.821 4.350 0.007 0.000 0.272 2117 E C -1.452 175.322 176.600 0.291 0.000 0.881 2117 E CA -0.496 56.084 56.400 0.300 0.000 0.754 2117 E CB 2.636 32.548 29.700 0.353 0.000 1.201 2117 E HN 0.575 nan 8.360 nan 0.000 0.425 2118 E N 0.000 120.311 120.200 0.184 0.000 2.725 2118 E HA 0.000 4.354 4.350 0.007 0.000 0.291 2118 E CA 0.000 56.454 56.400 0.089 0.000 0.976 2118 E CB 0.000 29.742 29.700 0.071 0.000 0.812 2118 E HN 0.000 nan 8.360 nan 0.000 0.440