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 1ejo_1_L DATA FIRST_RESID 2001 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASESVD SYGNSFMHWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPARFSGSG SRTDFTLTIN PVEADDVATY YcQQSNEDPL DATA SEQUENCE TFGAGTKLEL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE RWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNRA 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 2001 D HA 0.000 nan 4.640 nan 0.000 0.175 2001 D C 0.000 176.306 176.300 0.010 0.000 2.045 2001 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2001 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2002 I N 1.132 121.706 120.570 0.007 0.000 2.352 2002 I HA 0.259 4.129 4.170 -0.501 0.000 0.290 2002 I C 0.016 176.142 176.117 0.015 0.000 1.036 2002 I CA -0.641 60.665 61.300 0.010 0.000 1.336 2002 I CB 1.048 39.048 38.000 0.000 0.000 1.407 2002 I HN -0.035 nan 8.210 nan 0.000 0.497 2003 V N 7.848 127.777 119.914 0.024 0.000 2.439 2003 V HA 0.349 4.168 4.120 -0.501 0.000 0.282 2003 V C 0.158 176.274 176.094 0.037 0.000 1.039 2003 V CA -0.574 61.746 62.300 0.033 0.000 0.913 2003 V CB 1.658 33.503 31.823 0.037 0.000 0.983 2003 V HN 0.464 nan 8.190 nan 0.000 0.460 2004 L N 4.455 125.701 121.223 0.040 0.000 2.280 2004 L HA 0.476 4.515 4.340 -0.501 0.000 0.287 2004 L C 0.013 176.921 176.870 0.064 0.000 1.023 2004 L CA -0.193 54.671 54.840 0.039 0.000 0.819 2004 L CB 1.545 43.605 42.059 0.002 0.000 1.212 2004 L HN 0.576 nan 8.230 nan 0.000 0.420 2005 T N 2.891 117.489 114.554 0.073 0.000 2.801 2005 T HA 0.282 4.331 4.350 -0.501 0.000 0.306 2005 T C -0.104 174.657 174.700 0.102 0.000 1.020 2005 T CA -0.475 61.673 62.100 0.081 0.000 0.948 2005 T CB 0.847 69.757 68.868 0.070 0.000 0.962 2005 T HN 0.466 nan 8.240 nan 0.000 0.465 2006 Q N 2.107 121.974 119.800 0.112 0.000 2.256 2006 Q HA 0.405 4.444 4.340 -0.501 0.000 0.254 2006 Q C 0.426 176.502 176.000 0.126 0.000 0.916 2006 Q CA -0.440 55.452 55.803 0.148 0.000 0.932 2006 Q CB 1.286 30.124 28.738 0.167 0.000 1.207 2006 Q HN 0.549 nan 8.270 nan 0.000 0.426 2007 S N 2.812 118.592 115.700 0.133 0.000 2.647 2007 S HA 0.096 4.265 4.470 -0.501 0.000 0.251 2007 S C -2.203 172.446 174.600 0.082 0.000 1.320 2007 S CA -0.616 57.640 58.200 0.094 0.000 0.968 2007 S CB -0.164 63.085 63.200 0.082 0.000 1.005 2007 S HN 0.600 nan 8.310 nan 0.000 0.576 2008 P HA -0.206 nan 4.420 nan 0.000 0.139 2008 P C 0.078 177.413 177.300 0.058 0.000 0.862 2008 P CA 0.871 64.000 63.100 0.049 0.000 0.998 2008 P CB -0.880 30.843 31.700 0.039 0.000 1.437 2009 A N 2.782 125.632 122.820 0.050 0.000 1.986 2009 A HA -0.083 3.936 4.320 -0.501 0.000 0.220 2009 A C 1.040 178.651 177.584 0.045 0.000 1.171 2009 A CA 1.986 54.051 52.037 0.047 0.000 0.640 2009 A CB -0.304 18.718 19.000 0.036 0.000 0.811 2009 A HN 0.637 nan 8.150 nan 0.000 0.451 2010 S N -2.292 113.435 115.700 0.045 0.000 2.536 2010 S HA 0.645 4.814 4.470 -0.501 0.000 0.271 2010 S C -1.221 173.410 174.600 0.051 0.000 1.134 2010 S CA -0.728 57.504 58.200 0.052 0.000 0.897 2010 S CB 1.566 64.791 63.200 0.043 0.000 1.094 2010 S HN 0.811 nan 8.310 nan 0.000 0.473 2011 L N 1.800 123.061 121.223 0.062 0.000 2.410 2011 L HA 0.896 4.936 4.340 -0.501 0.000 0.270 2011 L C -0.741 176.167 176.870 0.064 0.000 0.983 2011 L CA -0.507 54.362 54.840 0.049 0.000 0.822 2011 L CB 1.751 43.827 42.059 0.027 0.000 1.285 2011 L HN 1.136 nan 8.230 nan 0.000 0.409 2012 A N 4.734 127.591 122.820 0.062 0.000 2.258 2012 A HA 0.758 4.777 4.320 -0.501 0.000 0.316 2012 A C -1.280 176.339 177.584 0.058 0.000 1.279 2012 A CA -0.471 51.617 52.037 0.086 0.000 0.876 2012 A CB 1.218 20.284 19.000 0.109 0.000 1.170 2012 A HN 0.823 nan 8.150 nan 0.000 0.520 2013 V N 2.731 122.673 119.914 0.047 0.000 2.876 2013 V HA 0.616 4.435 4.120 -0.501 0.000 0.312 2013 V C 0.135 176.235 176.094 0.009 0.000 1.085 2013 V CA -0.417 61.892 62.300 0.015 0.000 0.945 2013 V CB 2.489 34.301 31.823 -0.017 0.000 1.017 2013 V HN 0.942 nan 8.190 nan 0.000 0.428 2014 S N 5.078 120.776 115.700 -0.003 0.000 2.592 2014 S HA 0.431 4.601 4.470 -0.501 0.000 0.271 2014 S C -0.155 174.425 174.600 -0.034 0.000 1.326 2014 S CA -0.350 57.840 58.200 -0.016 0.000 1.024 2014 S CB 1.010 64.203 63.200 -0.012 0.000 0.921 2014 S HN 0.750 nan 8.310 nan 0.000 0.527 2015 L N 2.427 123.623 121.223 -0.044 0.000 2.477 2015 L HA 0.396 4.436 4.340 -0.501 0.000 0.272 2015 L C 1.226 178.069 176.870 -0.045 0.000 1.157 2015 L CA 0.852 55.663 54.840 -0.048 0.000 0.889 2015 L CB -0.161 41.866 42.059 -0.052 0.000 1.158 2015 L HN 1.042 nan 8.230 nan 0.000 0.473 2016 G N 2.745 111.514 108.800 -0.052 0.000 2.218 2016 G HA2 -0.195 3.464 3.960 -0.501 0.000 0.216 2016 G HA3 -0.195 3.464 3.960 -0.501 0.000 0.216 2016 G C 0.173 175.039 174.900 -0.057 0.000 0.994 2016 G CA -0.245 44.824 45.100 -0.051 0.000 0.637 2016 G HN 0.559 nan 8.290 nan 0.000 0.505 2017 Q N 0.094 119.859 119.800 -0.058 0.000 2.241 2017 Q HA 0.617 4.656 4.340 -0.501 0.000 0.262 2017 Q C 0.553 176.502 176.000 -0.084 0.000 1.014 2017 Q CA -0.922 54.844 55.803 -0.061 0.000 0.885 2017 Q CB 1.299 30.009 28.738 -0.046 0.000 1.311 2017 Q HN 0.599 nan 8.270 nan 0.000 0.461 2018 R N -0.443 120.004 120.500 -0.089 0.000 2.528 2018 R HA 0.755 4.794 4.340 -0.501 0.000 0.271 2018 R C -1.083 175.147 176.300 -0.117 0.000 1.056 2018 R CA -0.497 55.532 56.100 -0.119 0.000 1.117 2018 R CB 0.817 31.047 30.300 -0.116 0.000 1.085 2018 R HN 0.485 nan 8.270 nan 0.000 0.530 2019 A N 1.168 123.894 122.820 -0.156 0.000 2.401 2019 A HA 0.614 4.634 4.320 -0.501 0.000 0.310 2019 A C -1.040 176.438 177.584 -0.176 0.000 1.075 2019 A CA -0.808 51.139 52.037 -0.151 0.000 0.746 2019 A CB 2.224 21.119 19.000 -0.176 0.000 1.277 2019 A HN 0.730 nan 8.150 nan 0.000 0.425 2020 T N 2.085 116.554 114.554 -0.142 0.000 2.949 2020 T HA 0.528 4.577 4.350 -0.501 0.000 0.300 2020 T C -0.775 173.855 174.700 -0.117 0.000 0.988 2020 T CA 0.075 62.090 62.100 -0.143 0.000 0.993 2020 T CB 0.394 69.205 68.868 -0.095 0.000 0.984 2020 T HN 0.453 nan 8.240 nan 0.000 0.442 2021 I N 2.438 122.907 120.570 -0.168 0.000 2.406 2021 I HA 0.434 4.303 4.170 -0.501 0.000 0.290 2021 I C 0.298 176.435 176.117 0.034 0.000 0.999 2021 I CA -0.519 60.736 61.300 -0.074 0.000 1.124 2021 I CB 1.874 39.803 38.000 -0.118 0.000 1.289 2021 I HN 0.499 nan 8.210 nan 0.000 0.441 2022 S N 4.082 119.881 115.700 0.165 0.000 2.651 2022 S HA 0.527 4.696 4.470 -0.501 0.000 0.291 2022 S C -0.875 173.962 174.600 0.394 0.000 1.141 2022 S CA -0.583 57.773 58.200 0.260 0.000 1.027 2022 S CB 1.885 65.175 63.200 0.150 0.000 1.043 2022 S HN 0.741 nan 8.310 nan 0.000 0.530 2023 c N 2.997 121.839 118.600 0.402 0.000 2.679 2023 c HA 0.533 4.802 4.570 -0.501 0.000 0.354 2023 c C -0.467 173.781 174.090 0.263 0.000 1.067 2023 c CA -0.603 55.897 56.329 0.285 0.000 1.317 2023 c CB -0.185 42.409 42.510 0.140 0.000 1.843 2023 c HN 1.007 nan 8.230 nan 0.000 0.459 2024 R N 4.120 124.727 120.500 0.178 0.000 2.312 2024 R HA 0.742 4.781 4.340 -0.501 0.000 0.311 2024 R C -0.155 176.224 176.300 0.131 0.000 1.004 2024 R CA -0.012 56.180 56.100 0.153 0.000 0.902 2024 R CB 1.360 31.720 30.300 0.100 0.000 1.073 2024 R HN 0.876 nan 8.270 nan 0.000 0.457 2025 A N 2.287 125.199 122.820 0.153 0.000 2.305 2025 A HA 0.252 4.271 4.320 -0.501 0.000 0.322 2025 A C 0.918 178.550 177.584 0.081 0.000 1.187 2025 A CA -0.479 51.626 52.037 0.112 0.000 0.825 2025 A CB 1.303 20.393 19.000 0.149 0.000 1.164 2025 A HN 0.961 nan 8.150 nan 0.000 0.498 2026 S N 0.938 116.672 115.700 0.056 0.000 2.447 2026 S HA -0.024 4.145 4.470 -0.501 0.000 0.233 2026 S C 0.559 175.182 174.600 0.039 0.000 1.006 2026 S CA 1.260 59.486 58.200 0.043 0.000 0.957 2026 S CB -0.095 63.126 63.200 0.034 0.000 0.773 2026 S HN 0.826 nan 8.310 nan 0.000 0.507 2027 E N 0.503 120.730 120.200 0.046 0.000 2.393 2027 E HA 0.430 4.479 4.350 -0.501 0.000 0.273 2027 E C -1.221 175.417 176.600 0.064 0.000 0.918 2027 E CA -0.660 55.765 56.400 0.041 0.000 0.773 2027 E CB 2.121 31.837 29.700 0.027 0.000 1.275 2027 E HN 0.124 nan 8.360 nan 0.000 0.451 2028 S N 1.048 116.783 115.700 0.059 0.000 2.546 2028 S HA 0.025 4.194 4.470 -0.501 0.000 0.290 2028 S C 0.565 175.229 174.600 0.106 0.000 1.290 2028 S CA -0.190 58.062 58.200 0.086 0.000 1.069 2028 S CB 0.431 63.666 63.200 0.058 0.000 0.846 2028 S HN 0.366 nan 8.310 nan 0.000 0.495 2029 V N 3.888 123.906 119.914 0.172 0.000 3.542 2029 V HA 0.185 4.005 4.120 -0.501 0.000 0.296 2029 V C 0.083 176.314 176.094 0.228 0.000 1.364 2029 V CA -0.057 62.336 62.300 0.154 0.000 1.118 2029 V CB -0.508 31.360 31.823 0.074 0.000 0.972 2029 V HN 0.695 nan 8.190 nan 0.000 0.430 2030 D N 0.519 121.041 120.400 0.203 0.000 2.264 2030 D HA 0.581 4.920 4.640 -0.501 0.000 0.249 2030 D C -0.024 176.391 176.300 0.192 0.000 1.070 2030 D CA 0.413 54.529 54.000 0.194 0.000 0.912 2030 D CB 1.612 42.483 40.800 0.119 0.000 1.193 2030 D HN 0.116 nan 8.370 nan 0.000 0.427 2031 S N 0.938 116.801 115.700 0.271 0.000 2.605 2031 S HA 0.251 4.421 4.470 -0.501 0.000 0.279 2031 S C -1.185 173.593 174.600 0.296 0.000 1.166 2031 S CA -0.526 57.787 58.200 0.188 0.000 0.975 2031 S CB -0.109 63.254 63.200 0.272 0.000 1.111 2031 S HN 0.596 nan 8.310 nan 0.000 0.465 2032 Y N 1.786 122.177 120.300 0.152 0.000 4.272 2032 Y HA -0.290 3.958 4.550 -0.504 0.000 0.232 2032 Y C 1.408 177.350 175.900 0.070 0.000 1.149 2032 Y CA 1.206 59.372 58.100 0.110 0.000 1.961 2032 Y CB -1.526 37.017 38.460 0.140 0.000 1.611 2032 Y HN 1.470 nan 8.280 nan 0.000 0.682 2033 G N -0.574 108.310 108.800 0.141 0.000 2.179 2033 G HA2 -0.309 3.351 3.960 -0.501 0.000 0.260 2033 G HA3 -0.309 3.351 3.960 -0.501 0.000 0.260 2033 G C -0.050 174.872 174.900 0.036 0.000 0.977 2033 G CA 0.149 45.297 45.100 0.079 0.000 0.641 2033 G HN 0.512 nan 8.290 nan 0.000 0.533 2034 N N 0.326 119.036 118.700 0.017 0.000 2.405 2034 N HA 0.505 4.944 4.740 -0.501 0.000 0.299 2034 N C -0.854 174.489 175.510 -0.279 0.000 1.075 2034 N CA -0.306 52.633 53.050 -0.184 0.000 0.884 2034 N CB 1.577 39.841 38.487 -0.371 0.000 1.194 2034 N HN 0.079 nan 8.380 nan 0.000 0.491 2035 S N 1.590 117.134 115.700 -0.259 0.000 2.422 2035 S HA 0.331 4.501 4.470 -0.501 0.000 0.298 2035 S C -0.073 174.291 174.600 -0.393 0.000 1.118 2035 S CA -0.557 57.572 58.200 -0.118 0.000 1.083 2035 S CB -0.118 63.211 63.200 0.216 0.000 0.971 2035 S HN 0.359 nan 8.310 nan 0.000 0.478 2036 F N 2.785 122.656 119.950 -0.131 0.000 2.733 2036 F HA 0.332 4.554 4.527 -0.508 0.000 0.344 2036 F C 0.260 175.673 175.800 -0.645 0.000 1.179 2036 F CA -0.461 57.371 58.000 -0.281 0.000 1.316 2036 F CB -0.203 38.739 39.000 -0.097 0.000 1.577 2036 F HN 0.370 nan 8.300 nan 0.000 0.591 2037 M N 1.367 120.520 119.600 -0.744 0.000 2.336 2037 M HA 0.427 4.606 4.480 -0.501 0.000 0.342 2037 M C -1.030 174.716 176.300 -0.924 0.000 1.128 2037 M CA -0.340 54.404 55.300 -0.928 0.000 1.016 2037 M CB 0.734 32.517 32.600 -1.360 0.000 1.665 2037 M HN 0.092 nan 8.290 nan 0.000 0.445 2038 H N 2.433 121.269 119.070 -0.390 0.000 2.768 2038 H HA 0.415 4.668 4.556 -0.506 0.000 0.371 2038 H C -1.725 173.312 175.328 -0.484 0.000 1.151 2038 H CA -0.445 55.417 56.048 -0.309 0.000 1.165 2038 H CB 1.045 30.691 29.762 -0.192 0.000 1.722 2038 H HN 0.776 nan 8.280 nan 0.000 0.543 2039 W N 1.592 122.783 121.300 -0.181 0.000 2.666 2039 W HA 0.472 4.842 4.660 -0.485 0.000 0.334 2039 W C -0.886 175.441 176.519 -0.319 0.000 1.051 2039 W CA -0.475 56.820 57.345 -0.084 0.000 1.224 2039 W CB 1.184 30.664 29.460 0.033 0.000 1.405 2039 W HN 0.410 nan 8.180 nan 0.000 0.513 2040 Y N 0.807 121.406 120.300 0.497 0.000 2.545 2040 Y HA 0.382 4.789 4.550 -0.240 0.000 0.348 2040 Y C -0.296 175.788 175.900 0.307 0.000 1.002 2040 Y CA -1.446 56.859 58.100 0.342 0.000 1.039 2040 Y CB 2.247 40.884 38.460 0.295 0.000 1.271 2040 Y HN 0.301 nan 8.280 nan 0.000 0.467 2041 Q N 2.600 122.550 119.800 0.250 0.000 2.325 2041 Q HA 0.371 4.411 4.340 -0.501 0.000 0.270 2041 Q C -1.643 174.345 176.000 -0.020 0.000 1.020 2041 Q CA -0.808 54.934 55.803 -0.101 0.000 0.785 2041 Q CB 1.797 30.431 28.738 -0.174 0.000 1.259 2041 Q HN 0.811 nan 8.270 nan 0.000 0.452 2042 Q N 3.971 123.749 119.800 -0.037 0.000 2.327 2042 Q HA 0.385 4.424 4.340 -0.501 0.000 0.270 2042 Q C -1.417 174.574 176.000 -0.014 0.000 1.022 2042 Q CA -0.515 55.310 55.803 0.036 0.000 0.773 2042 Q CB 1.413 30.251 28.738 0.168 0.000 1.251 2042 Q HN 0.497 nan 8.270 nan 0.000 0.457 2043 K N 3.911 124.303 120.400 -0.014 0.000 2.098 2043 K HA 0.478 4.497 4.320 -0.501 0.000 0.258 2043 K C -2.493 174.111 176.600 0.007 0.000 0.973 2043 K CA -2.056 54.226 56.287 -0.009 0.000 0.898 2043 K CB 1.134 33.629 32.500 -0.009 0.000 1.057 2043 K HN 0.443 nan 8.250 nan 0.000 0.447 2044 P HA -0.072 nan 4.420 nan 0.000 0.262 2044 P C 0.388 177.692 177.300 0.007 0.000 1.182 2044 P CA 1.026 64.136 63.100 0.016 0.000 0.761 2044 P CB 0.375 32.087 31.700 0.020 0.000 0.795 2045 G N 1.671 110.474 108.800 0.005 0.000 2.162 2045 G HA2 -0.243 3.416 3.960 -0.501 0.000 0.260 2045 G HA3 -0.243 3.416 3.960 -0.501 0.000 0.260 2045 G C -0.036 174.859 174.900 -0.009 0.000 0.976 2045 G CA -0.181 44.917 45.100 -0.003 0.000 0.655 2045 G HN 0.586 nan 8.290 nan 0.000 0.533 2046 Q N -0.017 119.778 119.800 -0.008 0.000 2.451 2046 Q HA 0.551 4.591 4.340 -0.501 0.000 0.281 2046 Q C -2.591 173.397 176.000 -0.020 0.000 1.099 2046 Q CA -1.987 53.809 55.803 -0.012 0.000 0.806 2046 Q CB 3.074 31.808 28.738 -0.006 0.000 1.419 2046 Q HN 0.241 nan 8.270 nan 0.000 0.427 2047 P HA 0.262 nan 4.420 nan 0.000 0.276 2047 P C -2.607 174.675 177.300 -0.029 0.000 1.252 2047 P CA -1.514 61.556 63.100 -0.051 0.000 0.802 2047 P CB -0.127 31.543 31.700 -0.051 0.000 1.035 2048 P HA 0.127 nan 4.420 nan 0.000 0.267 2048 P C -0.309 177.065 177.300 0.122 0.000 1.200 2048 P CA 0.464 63.576 63.100 0.021 0.000 0.772 2048 P CB 0.302 31.916 31.700 -0.144 0.000 0.855 2049 K N 2.889 123.412 120.400 0.205 0.000 2.413 2049 K HA 0.360 4.380 4.320 -0.501 0.000 0.257 2049 K C -0.891 175.850 176.600 0.234 0.000 0.946 2049 K CA -0.982 55.408 56.287 0.172 0.000 0.823 2049 K CB 0.673 33.209 32.500 0.060 0.000 1.109 2049 K HN 0.246 nan 8.250 nan 0.000 0.427 2050 L N 5.996 127.342 121.223 0.204 0.000 2.534 2050 L HA 0.073 4.112 4.340 -0.501 0.000 0.271 2050 L C 0.072 176.922 176.870 -0.034 0.000 1.178 2050 L CA 0.665 55.506 54.840 0.002 0.000 0.907 2050 L CB 0.320 42.389 42.059 0.017 0.000 1.164 2050 L HN 0.867 nan 8.230 nan 0.000 0.482 2051 L N 5.318 126.497 121.223 -0.072 0.000 2.349 2051 L HA 0.330 4.369 4.340 -0.501 0.000 0.200 2051 L C 0.129 177.003 176.870 0.007 0.000 1.064 2051 L CA 0.236 55.027 54.840 -0.082 0.000 0.821 2051 L CB 0.124 42.115 42.059 -0.114 0.000 1.027 2051 L HN 0.474 nan 8.230 nan 0.000 0.476 2052 I N -0.640 119.971 120.570 0.069 0.000 2.569 2052 I HA 0.213 4.082 4.170 -0.501 0.000 0.290 2052 I C -1.357 174.865 176.117 0.174 0.000 1.088 2052 I CA -0.824 60.537 61.300 0.101 0.000 1.047 2052 I CB 2.210 40.297 38.000 0.144 0.000 1.237 2052 I HN -0.057 nan 8.210 nan 0.000 0.421 2053 Y N 3.054 123.418 120.300 0.107 0.000 2.377 2053 Y HA 0.714 4.960 4.550 -0.506 0.000 0.339 2053 Y C 0.458 176.458 175.900 0.167 0.000 1.011 2053 Y CA -1.548 56.693 58.100 0.235 0.000 1.093 2053 Y CB 1.170 39.700 38.460 0.117 0.000 1.201 2053 Y HN 0.566 nan 8.280 nan 0.000 0.455 2054 R N 2.751 123.378 120.500 0.212 0.000 3.332 2054 R HA -0.220 3.819 4.340 -0.501 0.000 0.263 2054 R C 0.864 177.090 176.300 -0.123 0.000 1.053 2054 R CA 0.597 56.636 56.100 -0.102 0.000 0.705 2054 R CB -1.561 28.717 30.300 -0.036 0.000 1.166 2054 R HN 1.612 nan 8.270 nan 0.000 0.427 2055 A N -1.752 121.019 122.820 -0.082 0.000 2.617 2055 A HA -0.407 3.613 4.320 -0.501 0.000 0.236 2055 A C 1.350 179.009 177.584 0.125 0.000 0.514 2055 A CA 2.608 54.712 52.037 0.110 0.000 1.126 2055 A CB -1.902 17.249 19.000 0.252 0.000 1.393 2055 A HN 1.273 nan 8.150 nan 0.000 0.693 2056 S N -1.248 114.449 115.700 -0.005 0.000 2.733 2056 S HA 0.263 4.432 4.470 -0.501 0.000 0.247 2056 S C 0.006 174.519 174.600 -0.145 0.000 1.043 2056 S CA 0.307 58.481 58.200 -0.042 0.000 1.066 2056 S CB -0.040 63.143 63.200 -0.028 0.000 1.045 2056 S HN 0.615 nan 8.310 nan 0.000 0.586 2057 N N 2.728 121.239 118.700 -0.315 0.000 2.408 2057 N HA 0.281 4.720 4.740 -0.501 0.000 0.257 2057 N C -1.062 174.157 175.510 -0.485 0.000 1.064 2057 N CA -0.295 52.419 53.050 -0.560 0.000 0.952 2057 N CB 1.502 39.261 38.487 -1.213 0.000 1.093 2057 N HN 0.303 nan 8.380 nan 0.000 0.490 2058 L N 2.478 123.576 121.223 -0.208 0.000 2.418 2058 L HA 0.084 4.123 4.340 -0.501 0.000 0.274 2058 L C 0.621 177.522 176.870 0.051 0.000 1.135 2058 L CA -0.187 54.623 54.840 -0.051 0.000 0.870 2058 L CB 0.152 42.212 42.059 0.002 0.000 1.154 2058 L HN 0.421 nan 8.230 nan 0.000 0.462 2059 E N 3.123 123.404 120.200 0.136 0.000 2.384 2059 E HA 0.177 4.226 4.350 -0.501 0.000 0.266 2059 E C -0.198 176.477 176.600 0.124 0.000 1.012 2059 E CA 0.125 56.663 56.400 0.230 0.000 0.901 2059 E CB 0.626 30.430 29.700 0.172 0.000 0.967 2059 E HN 0.686 nan 8.360 nan 0.000 0.435 2060 S N 3.113 118.885 115.700 0.119 0.000 2.560 2060 S HA 0.408 4.577 4.470 -0.501 0.000 0.284 2060 S C 1.227 175.856 174.600 0.050 0.000 1.327 2060 S CA 0.027 58.271 58.200 0.073 0.000 1.055 2060 S CB 0.864 64.100 63.200 0.061 0.000 0.868 2060 S HN 1.253 nan 8.310 nan 0.000 0.506 2061 G N 1.869 110.694 108.800 0.043 0.000 2.258 2061 G HA2 -0.214 3.445 3.960 -0.501 0.000 0.233 2061 G HA3 -0.214 3.445 3.960 -0.501 0.000 0.233 2061 G C 0.062 174.983 174.900 0.034 0.000 1.006 2061 G CA 0.039 45.159 45.100 0.034 0.000 0.620 2061 G HN 0.736 nan 8.290 nan 0.000 0.511 2062 I N 3.995 124.585 120.570 0.032 0.000 2.416 2062 I HA 0.289 4.159 4.170 -0.501 0.000 0.288 2062 I C -1.237 174.938 176.117 0.097 0.000 1.051 2062 I CA -2.851 58.461 61.300 0.020 0.000 1.375 2062 I CB 0.317 38.293 38.000 -0.040 0.000 1.407 2062 I HN 0.068 nan 8.210 nan 0.000 0.516 2063 P HA 0.033 nan 4.420 nan 0.000 0.267 2063 P C 0.439 177.873 177.300 0.223 0.000 1.200 2063 P CA -0.245 62.969 63.100 0.191 0.000 0.772 2063 P CB 0.860 32.692 31.700 0.221 0.000 0.855 2064 A N 3.549 126.439 122.820 0.116 0.000 2.186 2064 A HA -0.193 3.826 4.320 -0.501 0.000 0.219 2064 A C 2.259 179.866 177.584 0.038 0.000 1.159 2064 A CA 0.986 53.067 52.037 0.074 0.000 0.680 2064 A CB -0.831 18.188 19.000 0.031 0.000 0.787 2064 A HN 0.535 nan 8.150 nan 0.000 0.467 2065 R N -1.337 119.167 120.500 0.007 0.000 2.117 2065 R HA -0.123 3.916 4.340 -0.501 0.000 0.243 2065 R C -0.367 175.757 176.300 -0.294 0.000 1.143 2065 R CA 0.851 56.834 56.100 -0.195 0.000 0.968 2065 R CB -0.323 29.758 30.300 -0.365 0.000 0.863 2065 R HN 0.535 nan 8.270 nan 0.000 0.444 2066 F N 0.519 120.437 119.950 -0.053 0.000 2.396 2066 F HA 0.164 4.395 4.527 -0.493 0.000 0.343 2066 F C 0.632 176.376 175.800 -0.092 0.000 1.104 2066 F CA -0.355 57.593 58.000 -0.086 0.000 1.161 2066 F CB 1.358 40.330 39.000 -0.046 0.000 1.146 2066 F HN -0.083 nan 8.300 nan 0.000 0.522 2067 S N 0.906 116.618 115.700 0.021 0.000 2.550 2067 S HA 0.915 5.084 4.470 -0.501 0.000 0.270 2067 S C -0.763 173.782 174.600 -0.091 0.000 1.145 2067 S CA -0.814 57.368 58.200 -0.030 0.000 0.852 2067 S CB 1.692 64.860 63.200 -0.052 0.000 1.119 2067 S HN 0.977 nan 8.310 nan 0.000 0.465 2068 G N 0.207 108.971 108.800 -0.061 0.000 2.563 2068 G HA2 0.792 4.452 3.960 -0.501 0.000 0.302 2068 G HA3 0.792 4.452 3.960 -0.501 0.000 0.302 2068 G C -0.822 174.090 174.900 0.020 0.000 1.301 2068 G CA -0.436 44.637 45.100 -0.045 0.000 0.965 2068 G HN 1.705 nan 8.290 nan 0.000 0.480 2069 S N -1.047 114.700 115.700 0.078 0.000 2.588 2069 S HA 0.950 5.119 4.470 -0.501 0.000 0.269 2069 S C -0.167 174.507 174.600 0.124 0.000 1.157 2069 S CA 0.049 58.292 58.200 0.071 0.000 0.824 2069 S CB 1.650 64.852 63.200 0.002 0.000 1.126 2069 S HN 2.688 nan 8.310 nan 0.000 0.464 2070 G N 0.062 108.866 108.800 0.006 0.000 2.392 2070 G HA2 0.473 4.133 3.960 -0.501 0.000 0.677 2070 G HA3 0.473 4.133 3.960 -0.501 0.000 0.677 2070 G C -0.636 174.050 174.900 -0.358 0.000 1.334 2070 G CA 0.101 45.063 45.100 -0.231 0.000 0.961 2070 G HN 2.367 nan 8.290 nan 0.000 0.616 2071 S N -0.950 114.324 115.700 -0.710 0.000 2.588 2071 S HA 0.870 5.039 4.470 -0.501 0.000 0.269 2071 S C 0.506 174.820 174.600 -0.477 0.000 1.157 2071 S CA 0.670 58.613 58.200 -0.428 0.000 0.824 2071 S CB 2.287 65.397 63.200 -0.150 0.000 1.126 2071 S HN 2.313 nan 8.310 nan 0.000 0.464 2072 R N -0.037 120.410 120.500 -0.089 0.000 2.036 2072 R HA -0.264 3.775 4.340 -0.501 0.000 0.114 2072 R C 1.685 178.034 176.300 0.082 0.000 0.935 2072 R CA 3.775 59.880 56.100 0.008 0.000 1.706 2072 R CB -2.314 27.957 30.300 -0.047 0.000 0.434 2072 R HN 1.290 nan 8.270 nan 0.000 0.665 2073 T N -3.854 110.660 114.554 -0.067 0.000 2.964 2073 T HA 0.291 4.341 4.350 -0.501 0.000 0.250 2073 T C -0.101 174.593 174.700 -0.009 0.000 0.982 2073 T CA 0.159 62.297 62.100 0.064 0.000 0.959 2073 T CB 0.436 69.328 68.868 0.040 0.000 1.141 2073 T HN 0.261 nan 8.240 nan 0.000 0.494 2074 D N 1.255 121.474 120.400 -0.303 0.000 2.280 2074 D HA 0.541 4.880 4.640 -0.501 0.000 0.236 2074 D C -1.283 174.700 176.300 -0.528 0.000 1.082 2074 D CA -0.140 53.721 54.000 -0.230 0.000 0.834 2074 D CB 1.259 41.974 40.800 -0.141 0.000 1.100 2074 D HN 0.257 nan 8.370 nan 0.000 0.486 2075 F N 0.105 120.128 119.950 0.122 0.000 2.603 2075 F HA 0.438 4.673 4.527 -0.486 0.000 0.317 2075 F C 0.515 176.484 175.800 0.282 0.000 1.066 2075 F CA -0.591 57.532 58.000 0.205 0.000 0.941 2075 F CB 2.422 41.572 39.000 0.251 0.000 1.291 2075 F HN -0.055 nan 8.300 nan 0.000 0.472 2076 T N 2.485 117.291 114.554 0.419 0.000 2.933 2076 T HA 0.546 4.595 4.350 -0.501 0.000 0.305 2076 T C -1.909 172.655 174.700 -0.226 0.000 1.092 2076 T CA -0.492 61.682 62.100 0.123 0.000 1.008 2076 T CB 1.945 70.820 68.868 0.012 0.000 1.102 2076 T HN 0.452 nan 8.240 nan 0.000 0.469 2077 L N 2.764 123.576 121.223 -0.684 0.000 2.333 2077 L HA 0.769 4.808 4.340 -0.501 0.000 0.280 2077 L C -0.678 175.881 176.870 -0.519 0.000 1.004 2077 L CA 0.139 54.391 54.840 -0.980 0.000 0.820 2077 L CB 1.661 42.651 42.059 -1.780 0.000 1.247 2077 L HN 0.640 nan 8.230 nan 0.000 0.416 2078 T N 6.645 120.984 114.554 -0.359 0.000 2.809 2078 T HA 0.593 4.642 4.350 -0.501 0.000 0.284 2078 T C -0.257 174.256 174.700 -0.311 0.000 0.992 2078 T CA -0.091 61.841 62.100 -0.280 0.000 0.957 2078 T CB 0.771 69.522 68.868 -0.195 0.000 0.942 2078 T HN 0.442 nan 8.240 nan 0.000 0.439 2079 I N 4.091 124.433 120.570 -0.380 0.000 2.354 2079 I HA 0.414 4.284 4.170 -0.501 0.000 0.286 2079 I C 0.169 176.064 176.117 -0.369 0.000 1.007 2079 I CA -0.485 60.485 61.300 -0.549 0.000 1.167 2079 I CB 0.797 38.426 38.000 -0.619 0.000 1.320 2079 I HN 0.531 nan 8.210 nan 0.000 0.458 2080 N N 8.598 127.102 118.700 -0.327 0.000 2.558 2080 N HA 0.415 4.854 4.740 -0.501 0.000 0.285 2080 N C -2.916 172.486 175.510 -0.178 0.000 1.112 2080 N CA -1.089 51.835 53.050 -0.211 0.000 0.857 2080 N CB 2.655 41.047 38.487 -0.158 0.000 1.376 2080 N HN 0.279 nan 8.380 nan 0.000 0.526 2081 P HA 0.242 nan 4.420 nan 0.000 0.284 2081 P C -0.569 176.622 177.300 -0.181 0.000 1.287 2081 P CA -0.477 62.536 63.100 -0.145 0.000 0.824 2081 P CB 1.664 33.306 31.700 -0.097 0.000 1.180 2082 V N 1.118 120.943 119.914 -0.148 0.000 2.432 2082 V HA 0.159 3.978 4.120 -0.501 0.000 0.271 2082 V C 0.785 176.829 176.094 -0.083 0.000 1.046 2082 V CA 0.217 62.435 62.300 -0.136 0.000 0.945 2082 V CB 0.149 31.910 31.823 -0.103 0.000 0.992 2082 V HN 0.557 nan 8.190 nan 0.000 0.471 2083 E N 3.085 123.247 120.200 -0.063 0.000 2.254 2083 E HA 0.655 4.704 4.350 -0.501 0.000 0.261 2083 E C 1.021 177.618 176.600 -0.004 0.000 1.051 2083 E CA 0.208 56.593 56.400 -0.027 0.000 0.902 2083 E CB 1.556 31.252 29.700 -0.005 0.000 1.168 2083 E HN 0.592 nan 8.360 nan 0.000 0.423 2084 A N 1.364 124.180 122.820 -0.008 0.000 1.933 2084 A HA -0.161 3.859 4.320 -0.501 0.000 0.218 2084 A C 1.336 178.927 177.584 0.011 0.000 1.175 2084 A CA 1.914 53.944 52.037 -0.012 0.000 0.628 2084 A CB -0.576 18.408 19.000 -0.027 0.000 0.814 2084 A HN 0.712 nan 8.150 nan 0.000 0.444 2085 D N -0.848 119.573 120.400 0.034 0.000 2.336 2085 D HA -0.063 4.277 4.640 -0.501 0.000 0.229 2085 D C -0.128 176.239 176.300 0.111 0.000 1.061 2085 D CA 0.587 54.621 54.000 0.056 0.000 0.875 2085 D CB -0.274 40.560 40.800 0.057 0.000 0.904 2085 D HN 0.280 nan 8.370 nan 0.000 0.525 2086 D N 0.441 120.923 120.400 0.137 0.000 2.349 2086 D HA 0.027 4.367 4.640 -0.501 0.000 0.215 2086 D C 0.466 176.921 176.300 0.259 0.000 1.016 2086 D CA -0.027 54.127 54.000 0.256 0.000 0.870 2086 D CB 0.591 41.516 40.800 0.210 0.000 0.917 2086 D HN 0.071 nan 8.370 nan 0.000 0.524 2087 V N 1.230 121.229 119.914 0.140 0.000 2.493 2087 V HA 0.410 4.229 4.120 -0.501 0.000 0.292 2087 V C 0.594 176.736 176.094 0.080 0.000 1.016 2087 V CA 0.344 62.714 62.300 0.116 0.000 1.097 2087 V CB 0.101 31.948 31.823 0.041 0.000 0.947 2087 V HN 0.282 nan 8.190 nan 0.000 0.479 2088 A N 4.706 127.573 122.820 0.077 0.000 2.410 2088 A HA 0.694 4.714 4.320 -0.501 0.000 0.300 2088 A C -0.502 177.018 177.584 -0.107 0.000 1.077 2088 A CA -0.612 51.380 52.037 -0.076 0.000 0.610 2088 A CB 1.037 19.892 19.000 -0.241 0.000 1.371 2088 A HN 0.507 nan 8.150 nan 0.000 0.510 2089 T N 1.152 115.595 114.554 -0.185 0.000 2.771 2089 T HA 0.616 4.665 4.350 -0.501 0.000 0.281 2089 T C -1.360 173.165 174.700 -0.292 0.000 0.982 2089 T CA 0.279 62.282 62.100 -0.161 0.000 0.978 2089 T CB 0.235 69.019 68.868 -0.140 0.000 0.930 2089 T HN 0.352 nan 8.240 nan 0.000 0.447 2090 Y N 2.080 122.353 120.300 -0.045 0.000 2.331 2090 Y HA 0.528 4.778 4.550 -0.499 0.000 0.338 2090 Y C -0.318 175.637 175.900 0.092 0.000 0.992 2090 Y CA -0.965 57.229 58.100 0.156 0.000 1.121 2090 Y CB 0.961 39.578 38.460 0.260 0.000 1.184 2090 Y HN 0.591 nan 8.280 nan 0.000 0.469 2091 Y N 1.653 122.261 120.300 0.514 0.000 2.468 2091 Y HA 0.579 4.897 4.550 -0.387 0.000 0.342 2091 Y C 0.066 176.129 175.900 0.272 0.000 1.021 2091 Y CA -1.337 56.997 58.100 0.390 0.000 1.079 2091 Y CB 1.438 40.113 38.460 0.358 0.000 1.226 2091 Y HN 0.701 nan 8.280 nan 0.000 0.460 2092 c N 1.427 120.065 118.600 0.063 0.000 2.397 2092 c HA 0.809 5.079 4.570 -0.501 0.000 0.343 2092 c C -0.754 173.201 174.090 -0.225 0.000 1.188 2092 c CA -0.642 55.352 56.329 -0.558 0.000 1.992 2092 c CB 1.389 43.222 42.510 -1.128 0.000 2.358 2092 c HN 0.869 nan 8.230 nan 0.000 0.518 2093 Q N 1.699 121.296 119.800 -0.339 0.000 2.284 2093 Q HA 0.452 4.491 4.340 -0.501 0.000 0.269 2093 Q C -1.601 174.197 176.000 -0.336 0.000 1.026 2093 Q CA -0.012 55.560 55.803 -0.384 0.000 0.831 2093 Q CB 2.407 30.818 28.738 -0.545 0.000 1.322 2093 Q HN 0.997 nan 8.270 nan 0.000 0.419 2094 Q N 0.752 120.371 119.800 -0.302 0.000 2.274 2094 Q HA 0.573 4.612 4.340 -0.501 0.000 0.260 2094 Q C -0.516 175.416 176.000 -0.114 0.000 0.974 2094 Q CA -0.368 55.302 55.803 -0.222 0.000 0.876 2094 Q CB 1.855 30.485 28.738 -0.179 0.000 1.297 2094 Q HN 0.509 nan 8.270 nan 0.000 0.446 2095 S N 0.728 116.416 115.700 -0.020 0.000 2.941 2095 S HA 0.173 4.343 4.470 -0.501 0.000 0.251 2095 S C 0.278 174.805 174.600 -0.121 0.000 1.029 2095 S CA -0.189 58.009 58.200 -0.002 0.000 1.062 2095 S CB -0.234 63.060 63.200 0.156 0.000 0.977 2095 S HN 0.674 nan 8.310 nan 0.000 0.552 2096 N N 2.411 121.057 118.700 -0.091 0.000 2.333 2096 N HA 0.056 4.496 4.740 -0.501 0.000 0.178 2096 N C 0.238 175.665 175.510 -0.137 0.000 1.018 2096 N CA 0.804 53.758 53.050 -0.159 0.000 0.882 2096 N CB 0.211 38.722 38.487 0.041 0.000 0.984 2096 N HN 0.748 nan 8.380 nan 0.000 0.434 2097 E N -0.365 119.785 120.200 -0.085 0.000 2.293 2097 E HA 0.145 4.194 4.350 -0.501 0.000 0.270 2097 E C -1.798 174.770 176.600 -0.054 0.000 0.879 2097 E CA -0.806 55.556 56.400 -0.064 0.000 0.756 2097 E CB 1.136 30.814 29.700 -0.037 0.000 1.208 2097 E HN 0.057 nan 8.360 nan 0.000 0.428 2098 D N 4.456 124.828 120.400 -0.046 0.000 2.277 2098 D HA 0.257 4.596 4.640 -0.501 0.000 0.249 2098 D C -2.076 174.212 176.300 -0.021 0.000 1.134 2098 D CA -1.534 52.446 54.000 -0.033 0.000 0.863 2098 D CB 1.138 41.919 40.800 -0.031 0.000 1.143 2098 D HN 0.228 nan 8.370 nan 0.000 0.458 2099 P HA 0.220 nan 4.420 nan 0.000 0.277 2099 P C -0.623 176.668 177.300 -0.015 0.000 1.240 2099 P CA -0.672 62.424 63.100 -0.007 0.000 0.798 2099 P CB 0.978 32.682 31.700 0.006 0.000 0.979 2100 L N 2.246 123.459 121.223 -0.017 0.000 2.416 2100 L HA 0.310 4.350 4.340 -0.501 0.000 0.272 2100 L C 1.261 178.113 176.870 -0.030 0.000 1.161 2100 L CA 0.943 55.752 54.840 -0.052 0.000 0.845 2100 L CB 0.107 42.127 42.059 -0.066 0.000 1.119 2100 L HN 0.556 nan 8.230 nan 0.000 0.464 2101 T N -0.479 114.022 114.554 -0.088 0.000 2.893 2101 T HA 0.735 4.785 4.350 -0.501 0.000 0.291 2101 T C -0.475 174.159 174.700 -0.111 0.000 1.028 2101 T CA -0.675 61.422 62.100 -0.005 0.000 0.995 2101 T CB 1.139 70.016 68.868 0.016 0.000 1.051 2101 T HN 0.057 nan 8.240 nan 0.000 0.470 2102 F N 0.364 120.305 119.950 -0.016 0.000 2.523 2102 F HA 0.722 5.012 4.527 -0.394 0.000 0.329 2102 F C 1.187 177.013 175.800 0.044 0.000 1.061 2102 F CA -0.523 57.478 58.000 0.002 0.000 0.967 2102 F CB 1.637 40.614 39.000 -0.038 0.000 1.218 2102 F HN 1.000 nan 8.300 nan 0.000 0.480 2103 G N -0.047 108.920 108.800 0.279 0.000 2.562 2103 G HA2 0.441 4.100 3.960 -0.501 0.000 0.275 2103 G HA3 0.441 4.100 3.960 -0.501 0.000 0.275 2103 G C 0.550 175.631 174.900 0.301 0.000 1.196 2103 G CA -0.186 45.040 45.100 0.210 0.000 0.908 2103 G HN 0.879 nan 8.290 nan 0.000 0.524 2104 A N -0.834 122.109 122.820 0.205 0.000 2.121 2104 A HA 0.492 4.511 4.320 -0.501 0.000 0.218 2104 A C 1.542 179.221 177.584 0.159 0.000 1.154 2104 A CA 1.608 53.760 52.037 0.192 0.000 0.679 2104 A CB -0.907 18.164 19.000 0.118 0.000 0.795 2104 A HN 2.578 nan 8.150 nan 0.000 0.458 2105 G N -2.823 106.014 108.800 0.061 0.000 2.675 2105 G HA2 0.140 3.800 3.960 -0.501 0.000 0.686 2105 G HA3 0.140 3.800 3.960 -0.501 0.000 0.686 2105 G C -0.506 174.329 174.900 -0.108 0.000 1.215 2105 G CA -0.354 44.559 45.100 -0.311 0.000 0.777 2105 G HN 0.705 nan 8.290 nan 0.000 0.638 2106 T N 1.570 116.083 114.554 -0.070 0.000 2.906 2106 T HA 0.467 4.516 4.350 -0.501 0.000 0.302 2106 T C 0.181 174.941 174.700 0.100 0.000 1.002 2106 T CA -0.582 61.556 62.100 0.063 0.000 0.988 2106 T CB 1.391 70.348 68.868 0.149 0.000 0.972 2106 T HN 0.728 nan 8.240 nan 0.000 0.447 2107 K N 3.736 124.177 120.400 0.068 0.000 2.312 2107 K HA 0.413 4.433 4.320 -0.501 0.000 0.287 2107 K C -0.621 176.066 176.600 0.145 0.000 1.062 2107 K CA -0.689 55.655 56.287 0.096 0.000 0.934 2107 K CB 0.405 32.946 32.500 0.067 0.000 1.027 2107 K HN 0.345 nan 8.250 nan 0.000 0.478 2108 L N 4.840 126.190 121.223 0.212 0.000 2.275 2108 L HA 0.308 4.347 4.340 -0.501 0.000 0.288 2108 L C -0.950 176.016 176.870 0.160 0.000 1.046 2108 L CA 0.120 55.078 54.840 0.197 0.000 0.805 2108 L CB 1.095 43.330 42.059 0.293 0.000 1.193 2108 L HN 0.752 nan 8.230 nan 0.000 0.426 2109 E N 4.681 124.964 120.200 0.139 0.000 2.266 2109 E HA 0.537 4.586 4.350 -0.501 0.000 0.268 2109 E C -1.548 175.127 176.600 0.126 0.000 0.879 2109 E CA -0.748 55.743 56.400 0.151 0.000 0.762 2109 E CB 1.542 31.382 29.700 0.234 0.000 1.199 2109 E HN 0.608 nan 8.360 nan 0.000 0.422 2110 L N 3.033 124.304 121.223 0.081 0.000 2.326 2110 L HA 0.304 4.343 4.340 -0.501 0.000 0.278 2110 L C 0.217 177.087 176.870 -0.000 0.000 1.092 2110 L CA -0.636 54.212 54.840 0.015 0.000 0.810 2110 L CB 0.924 42.948 42.059 -0.059 0.000 1.153 2110 L HN 0.629 nan 8.230 nan 0.000 0.439 2111 K N 4.792 125.200 120.400 0.013 0.000 2.155 2111 K HA 0.120 4.139 4.320 -0.501 0.000 0.240 2111 K C 0.118 176.613 176.600 -0.175 0.000 1.193 2111 K CA -0.199 56.113 56.287 0.041 0.000 1.104 2111 K CB 0.073 32.628 32.500 0.091 0.000 1.558 2111 K HN 0.410 nan 8.250 nan 0.000 0.313 2112 R N 1.205 121.343 120.500 -0.604 0.000 2.580 2112 R HA 0.320 4.359 4.340 -0.501 0.000 0.267 2112 R C -0.236 175.854 176.300 -0.350 0.000 1.125 2112 R CA -0.234 55.550 56.100 -0.527 0.000 1.188 2112 R CB 0.761 30.658 30.300 -0.672 0.000 1.155 2112 R HN 0.447 nan 8.270 nan 0.000 0.586 2113 A N 1.569 124.302 122.820 -0.146 0.000 2.386 2113 A HA 0.110 4.130 4.320 -0.501 0.000 0.246 2113 A C -0.559 177.104 177.584 0.131 0.000 1.089 2113 A CA -0.276 51.768 52.037 0.012 0.000 0.790 2113 A CB 0.081 19.090 19.000 0.015 0.000 1.042 2113 A HN 0.755 nan 8.150 nan 0.000 0.497 2114 D N 0.206 120.728 120.400 0.203 0.000 2.414 2114 D HA 0.480 4.819 4.640 -0.501 0.000 0.242 2114 D C 0.005 176.457 176.300 0.253 0.000 1.129 2114 D CA 1.309 55.481 54.000 0.287 0.000 0.885 2114 D CB 1.081 41.997 40.800 0.193 0.000 1.198 2114 D HN 0.762 nan 8.370 nan 0.000 0.437 2115 A N 0.906 123.935 122.820 0.349 0.000 2.459 2115 A HA 0.670 4.689 4.320 -0.501 0.000 0.296 2115 A C -0.603 177.183 177.584 0.338 0.000 1.039 2115 A CA -0.718 51.489 52.037 0.283 0.000 0.698 2115 A CB 1.449 20.591 19.000 0.237 0.000 1.261 2115 A HN 0.537 nan 8.150 nan 0.000 0.405 2116 A N 3.706 126.672 122.820 0.243 0.000 2.340 2116 A HA 0.760 4.779 4.320 -0.501 0.000 0.268 2116 A C -2.239 175.427 177.584 0.137 0.000 1.100 2116 A CA -1.376 50.781 52.037 0.200 0.000 0.803 2116 A CB -0.234 18.853 19.000 0.146 0.000 1.043 2116 A HN 0.604 nan 8.150 nan 0.000 0.488 2117 P HA 0.180 nan 4.420 nan 0.000 0.274 2117 P C -0.515 176.822 177.300 0.061 0.000 1.231 2117 P CA 0.060 63.191 63.100 0.052 0.000 0.790 2117 P CB 0.692 32.243 31.700 -0.248 0.000 0.951 2118 T N 1.911 116.531 114.554 0.109 0.000 3.145 2118 T HA 0.249 4.299 4.350 -0.501 0.000 0.348 2118 T C 0.264 175.018 174.700 0.090 0.000 1.299 2118 T CA -0.355 61.797 62.100 0.088 0.000 1.037 2118 T CB -0.294 68.635 68.868 0.101 0.000 1.122 2118 T HN 0.089 nan 8.240 nan 0.000 0.600 2119 V N 3.678 123.615 119.914 0.038 0.000 2.614 2119 V HA 0.433 4.252 4.120 -0.501 0.000 0.291 2119 V C 0.486 176.595 176.094 0.026 0.000 1.049 2119 V CA -0.571 61.741 62.300 0.020 0.000 1.038 2119 V CB 0.718 32.508 31.823 -0.054 0.000 0.980 2119 V HN 0.923 nan 8.190 nan 0.000 0.481 2120 S N 5.077 120.814 115.700 0.062 0.000 2.776 2120 S HA 0.619 4.788 4.470 -0.501 0.000 0.284 2120 S C -0.818 173.689 174.600 -0.156 0.000 1.160 2120 S CA -0.524 57.652 58.200 -0.040 0.000 1.051 2120 S CB 1.340 64.620 63.200 0.133 0.000 1.037 2120 S HN 0.656 nan 8.310 nan 0.000 0.485 2121 I N 3.253 123.649 120.570 -0.289 0.000 2.396 2121 I HA 0.603 4.472 4.170 -0.501 0.000 0.292 2121 I C -1.619 174.205 176.117 -0.488 0.000 0.999 2121 I CA -1.016 60.181 61.300 -0.171 0.000 1.310 2121 I CB 0.523 38.555 38.000 0.055 0.000 1.404 2121 I HN 0.655 nan 8.210 nan 0.000 0.496 2122 F N 7.605 127.509 119.950 -0.076 0.000 2.499 2122 F HA 0.500 4.726 4.527 -0.500 0.000 0.333 2122 F C -2.251 173.370 175.800 -0.297 0.000 1.138 2122 F CA -2.169 55.716 58.000 -0.192 0.000 0.945 2122 F CB 1.178 40.069 39.000 -0.182 0.000 1.181 2122 F HN 0.297 nan 8.300 nan 0.000 0.435 2123 P HA 0.192 nan 4.420 nan 0.000 0.272 2123 P C -2.542 174.574 177.300 -0.306 0.000 1.240 2123 P CA -1.149 61.562 63.100 -0.648 0.000 0.791 2123 P CB 0.136 31.239 31.700 -0.994 0.000 0.978 2124 P HA 0.008 nan 4.420 nan 0.000 0.265 2124 P C -0.018 177.162 177.300 -0.200 0.000 1.193 2124 P CA 0.399 63.292 63.100 -0.344 0.000 0.765 2124 P CB 0.246 31.554 31.700 -0.653 0.000 0.823 2125 S N 1.888 117.498 115.700 -0.149 0.000 2.562 2125 S HA 0.053 4.222 4.470 -0.501 0.000 0.281 2125 S C 1.400 175.959 174.600 -0.068 0.000 1.333 2125 S CA -0.196 57.951 58.200 -0.088 0.000 1.052 2125 S CB 0.042 63.198 63.200 -0.074 0.000 0.884 2125 S HN 0.365 nan 8.310 nan 0.000 0.506 2126 S N 3.067 118.746 115.700 -0.035 0.000 2.400 2126 S HA -0.134 4.036 4.470 -0.501 0.000 0.232 2126 S C 1.730 176.320 174.600 -0.017 0.000 1.025 2126 S CA 1.350 59.543 58.200 -0.012 0.000 0.993 2126 S CB -0.372 62.828 63.200 -0.001 0.000 0.808 2126 S HN 0.890 nan 8.310 nan 0.000 0.478 2127 E N 1.065 121.250 120.200 -0.025 0.000 2.106 2127 E HA -0.201 3.849 4.350 -0.501 0.000 0.192 2127 E C 2.215 178.796 176.600 -0.032 0.000 0.984 2127 E CA 0.844 57.230 56.400 -0.024 0.000 0.806 2127 E CB -0.101 29.584 29.700 -0.026 0.000 0.750 2127 E HN 0.584 nan 8.360 nan 0.000 0.458 2128 Q N 0.234 120.004 119.800 -0.051 0.000 2.172 2128 Q HA -0.116 3.923 4.340 -0.501 0.000 0.200 2128 Q C 2.227 178.192 176.000 -0.057 0.000 0.964 2128 Q CA 0.758 56.522 55.803 -0.065 0.000 0.855 2128 Q CB 0.054 28.732 28.738 -0.100 0.000 0.918 2128 Q HN 0.364 nan 8.270 nan 0.000 0.444 2129 L N -0.016 121.179 121.223 -0.046 0.000 2.191 2129 L HA -0.137 3.902 4.340 -0.501 0.000 0.212 2129 L C 2.179 179.051 176.870 0.003 0.000 1.103 2129 L CA 1.256 56.089 54.840 -0.013 0.000 0.769 2129 L CB -0.373 41.701 42.059 0.025 0.000 0.908 2129 L HN 0.220 nan 8.230 nan 0.000 0.438 2130 T N -1.637 112.914 114.554 -0.004 0.000 2.951 2130 T HA -0.086 3.963 4.350 -0.501 0.000 0.268 2130 T C 1.956 176.654 174.700 -0.004 0.000 1.073 2130 T CA 1.211 63.311 62.100 -0.000 0.000 1.134 2130 T CB 0.001 68.867 68.868 -0.003 0.000 0.884 2130 T HN 0.234 nan 8.240 nan 0.000 0.479 2131 S N 0.089 115.782 115.700 -0.013 0.000 2.562 2131 S HA 0.337 4.507 4.470 -0.501 0.000 0.221 2131 S C 1.805 176.398 174.600 -0.012 0.000 0.975 2131 S CA 0.482 58.673 58.200 -0.015 0.000 0.918 2131 S CB -0.014 63.171 63.200 -0.024 0.000 0.772 2131 S HN 0.738 nan 8.310 nan 0.000 0.531 2132 G N 0.874 109.670 108.800 -0.007 0.000 2.141 2132 G HA2 -0.124 3.535 3.960 -0.501 0.000 0.242 2132 G HA3 -0.124 3.535 3.960 -0.501 0.000 0.242 2132 G C 0.171 175.066 174.900 -0.008 0.000 0.982 2132 G CA -0.241 44.860 45.100 0.002 0.000 0.662 2132 G HN 0.832 nan 8.290 nan 0.000 0.527 2133 G N -1.239 107.542 108.800 -0.032 0.000 2.568 2133 G HA2 0.932 4.591 3.960 -0.501 0.000 0.313 2133 G HA3 0.932 4.591 3.960 -0.501 0.000 0.313 2133 G C -0.386 174.445 174.900 -0.115 0.000 1.227 2133 G CA -0.169 44.895 45.100 -0.061 0.000 0.979 2133 G HN 1.748 nan 8.290 nan 0.000 0.486 2134 A N 0.307 123.024 122.820 -0.172 0.000 2.667 2134 A HA 0.643 4.663 4.320 -0.501 0.000 0.291 2134 A C -0.458 176.920 177.584 -0.343 0.000 1.123 2134 A CA -0.399 51.431 52.037 -0.346 0.000 0.832 2134 A CB 0.792 19.508 19.000 -0.474 0.000 1.396 2134 A HN 0.729 nan 8.150 nan 0.000 0.401 2135 S N 0.930 116.443 115.700 -0.313 0.000 2.437 2135 S HA 0.551 4.720 4.470 -0.501 0.000 0.305 2135 S C -0.107 174.313 174.600 -0.301 0.000 1.109 2135 S CA -0.462 57.570 58.200 -0.281 0.000 1.099 2135 S CB 1.437 64.517 63.200 -0.201 0.000 1.004 2135 S HN 0.661 nan 8.310 nan 0.000 0.475 2136 V N 4.698 124.412 119.914 -0.333 0.000 2.333 2136 V HA 0.330 4.150 4.120 -0.501 0.000 0.274 2136 V C 0.088 176.124 176.094 -0.098 0.000 1.028 2136 V CA -0.621 61.555 62.300 -0.206 0.000 0.851 2136 V CB 1.004 32.724 31.823 -0.171 0.000 1.000 2136 V HN 0.664 nan 8.190 nan 0.000 0.456 2137 V N 3.639 123.554 119.914 0.002 0.000 2.743 2137 V HA 0.436 4.255 4.120 -0.501 0.000 0.301 2137 V C 0.116 176.288 176.094 0.130 0.000 1.057 2137 V CA -0.412 61.865 62.300 -0.039 0.000 1.006 2137 V CB 1.728 33.337 31.823 -0.357 0.000 1.024 2137 V HN 0.968 nan 8.190 nan 0.000 0.473 2138 c N 4.851 123.457 118.600 0.009 0.000 2.620 2138 c HA 0.562 4.831 4.570 -0.501 0.000 0.356 2138 c C -0.671 173.389 174.090 -0.049 0.000 1.082 2138 c CA -0.876 55.460 56.329 0.012 0.000 1.293 2138 c CB -0.508 41.976 42.510 -0.043 0.000 1.836 2138 c HN 0.758 nan 8.230 nan 0.000 0.453 2139 F N 5.676 125.762 119.950 0.227 0.000 2.411 2139 F HA 0.561 4.787 4.527 -0.501 0.000 0.350 2139 F C 0.096 175.956 175.800 0.100 0.000 1.114 2139 F CA -0.744 57.348 58.000 0.153 0.000 1.135 2139 F CB 1.128 40.252 39.000 0.206 0.000 1.120 2139 F HN 0.264 nan 8.300 nan 0.000 0.495 2140 L N 4.449 125.840 121.223 0.280 0.000 2.387 2140 L HA 0.307 4.347 4.340 -0.501 0.000 0.259 2140 L C -0.777 176.306 176.870 0.354 0.000 1.050 2140 L CA -0.341 54.608 54.840 0.182 0.000 0.922 2140 L CB 0.407 42.451 42.059 -0.025 0.000 1.280 2140 L HN 0.485 nan 8.230 nan 0.000 0.449 2141 N N 2.636 121.505 118.700 0.281 0.000 2.498 2141 N HA 0.401 4.840 4.740 -0.501 0.000 0.287 2141 N C -0.603 175.053 175.510 0.243 0.000 1.097 2141 N CA -0.794 52.396 53.050 0.233 0.000 0.973 2141 N CB 0.557 39.117 38.487 0.122 0.000 1.153 2141 N HN 0.350 nan 8.380 nan 0.000 0.472 2142 N N 1.146 119.929 118.700 0.138 0.000 2.537 2142 N HA -0.195 4.244 4.740 -0.501 0.000 0.286 2142 N C -1.527 174.102 175.510 0.199 0.000 1.245 2142 N CA 0.939 54.038 53.050 0.082 0.000 0.704 2142 N CB -1.075 37.452 38.487 0.067 0.000 0.910 2142 N HN 0.531 nan 8.380 nan 0.000 0.542 2143 F N -0.544 119.489 119.950 0.139 0.000 2.662 2143 F HA 0.805 5.032 4.527 -0.500 0.000 0.312 2143 F C -1.166 174.833 175.800 0.331 0.000 1.113 2143 F CA -1.302 56.775 58.000 0.130 0.000 0.951 2143 F CB 1.452 40.384 39.000 -0.113 0.000 1.344 2143 F HN 0.099 nan 8.300 nan 0.000 0.462 2144 Y N 1.632 122.212 120.300 0.467 0.000 2.480 2144 Y HA 0.606 4.855 4.550 -0.502 0.000 0.329 2144 Y C -3.004 173.225 175.900 0.548 0.000 1.127 2144 Y CA -2.090 56.280 58.100 0.449 0.000 1.037 2144 Y CB 2.658 41.276 38.460 0.264 0.000 1.320 2144 Y HN 0.474 nan 8.280 nan 0.000 0.446 2145 P HA 0.183 nan 4.420 nan 0.000 0.286 2145 P C 0.097 177.390 177.300 -0.011 0.000 1.293 2145 P CA -0.193 62.530 63.100 -0.628 0.000 0.770 2145 P CB 0.901 32.309 31.700 -0.486 0.000 1.206 2146 K N -0.243 119.954 120.400 -0.338 0.000 2.097 2146 K HA -0.125 3.895 4.320 -0.501 0.000 0.205 2146 K C 0.265 176.870 176.600 0.008 0.000 1.050 2146 K CA 0.979 57.002 56.287 -0.440 0.000 0.938 2146 K CB -0.551 31.291 32.500 -1.096 0.000 0.718 2146 K HN 0.411 nan 8.250 nan 0.000 0.442 2147 D N 1.013 121.373 120.400 -0.067 0.000 2.412 2147 D HA 0.080 4.419 4.640 -0.501 0.000 0.257 2147 D C -0.553 175.843 176.300 0.160 0.000 1.217 2147 D CA 0.371 54.368 54.000 -0.004 0.000 0.897 2147 D CB 0.273 41.037 40.800 -0.060 0.000 1.132 2147 D HN 0.207 nan 8.370 nan 0.000 0.493 2148 I N 2.810 123.492 120.570 0.186 0.000 3.466 2148 I HA 0.450 4.320 4.170 -0.501 0.000 0.311 2148 I C -1.486 174.697 176.117 0.110 0.000 1.155 2148 I CA -0.977 60.395 61.300 0.120 0.000 0.959 2148 I CB 2.062 39.957 38.000 -0.175 0.000 1.332 2148 I HN 0.298 nan 8.210 nan 0.000 0.483 2149 N N 1.752 120.469 118.700 0.028 0.000 2.369 2149 N HA 0.438 4.877 4.740 -0.501 0.000 0.287 2149 N C -2.103 173.380 175.510 -0.044 0.000 1.067 2149 N CA -0.236 52.831 53.050 0.028 0.000 0.888 2149 N CB 2.566 41.066 38.487 0.021 0.000 1.616 2149 N HN 0.276 nan 8.380 nan 0.000 0.482 2150 V N 1.719 121.609 119.914 -0.040 0.000 2.444 2150 V HA 0.740 4.560 4.120 -0.501 0.000 0.294 2150 V C 0.321 176.355 176.094 -0.100 0.000 1.022 2150 V CA -0.764 61.455 62.300 -0.135 0.000 0.850 2150 V CB 1.269 32.988 31.823 -0.173 0.000 0.992 2150 V HN 0.760 nan 8.190 nan 0.000 0.426 2151 R N 3.308 123.711 120.500 -0.160 0.000 2.371 2151 R HA 0.549 4.588 4.340 -0.501 0.000 0.312 2151 R C -1.077 175.155 176.300 -0.112 0.000 0.980 2151 R CA -0.653 55.407 56.100 -0.067 0.000 0.867 2151 R CB 0.644 30.923 30.300 -0.036 0.000 1.163 2151 R HN 0.791 nan 8.270 nan 0.000 0.492 2152 W N 1.750 123.044 121.300 -0.008 0.000 2.238 2152 W HA 0.411 4.770 4.660 -0.502 0.000 0.321 2152 W C 0.607 177.108 176.519 -0.030 0.000 1.293 2152 W CA 0.036 57.377 57.345 -0.006 0.000 1.204 2152 W CB 1.262 30.729 29.460 0.011 0.000 1.167 2152 W HN 0.423 nan 8.180 nan 0.000 0.553 2153 K N 4.855 125.377 120.400 0.203 0.000 2.559 2153 K HA 0.346 4.366 4.320 -0.501 0.000 0.249 2153 K C -1.102 175.478 176.600 -0.034 0.000 0.958 2153 K CA -0.858 55.461 56.287 0.053 0.000 0.901 2153 K CB 1.665 34.159 32.500 -0.011 0.000 1.124 2153 K HN 0.461 nan 8.250 nan 0.000 0.437 2154 I N 3.640 124.127 120.570 -0.138 0.000 2.306 2154 I HA 0.093 3.962 4.170 -0.501 0.000 0.288 2154 I C -0.782 175.128 176.117 -0.345 0.000 1.036 2154 I CA 0.183 61.226 61.300 -0.429 0.000 1.221 2154 I CB 0.228 37.902 38.000 -0.543 0.000 1.385 2154 I HN 0.689 nan 8.210 nan 0.000 0.472 2155 D N 5.764 125.979 120.400 -0.308 0.000 2.800 2155 D HA -0.181 4.159 4.640 -0.501 0.000 0.232 2155 D C 0.945 177.192 176.300 -0.088 0.000 1.137 2155 D CA 1.578 55.491 54.000 -0.145 0.000 0.718 2155 D CB -1.121 39.675 40.800 -0.007 0.000 1.084 2155 D HN 1.118 nan 8.370 nan 0.000 0.432 2156 G N -1.583 107.161 108.800 -0.094 0.000 2.284 2156 G HA2 -0.326 3.333 3.960 -0.501 0.000 0.247 2156 G HA3 -0.326 3.333 3.960 -0.501 0.000 0.247 2156 G C 0.565 175.438 174.900 -0.044 0.000 1.012 2156 G CA 0.534 45.600 45.100 -0.057 0.000 0.618 2156 G HN 0.739 nan 8.290 nan 0.000 0.521 2157 S N 0.556 116.224 115.700 -0.053 0.000 2.580 2157 S HA 0.431 4.600 4.470 -0.501 0.000 0.274 2157 S C 0.443 175.030 174.600 -0.022 0.000 1.329 2157 S CA -0.026 58.152 58.200 -0.036 0.000 1.036 2157 S CB 1.203 64.378 63.200 -0.041 0.000 0.919 2157 S HN 0.350 nan 8.310 nan 0.000 0.515 2158 E N 2.798 122.998 120.200 0.001 0.000 2.201 2158 E HA 0.106 4.155 4.350 -0.501 0.000 0.272 2158 E C -0.373 176.255 176.600 0.046 0.000 1.228 2158 E CA -0.538 55.880 56.400 0.030 0.000 1.305 2158 E CB 0.102 29.818 29.700 0.026 0.000 1.381 2158 E HN 0.310 nan 8.360 nan 0.000 0.475 2159 R N 1.714 122.242 120.500 0.047 0.000 2.526 2159 R HA -0.133 3.906 4.340 -0.501 0.000 0.319 2159 R C 0.963 177.303 176.300 0.066 0.000 0.888 2159 R CA 0.798 56.919 56.100 0.035 0.000 1.127 2159 R CB 0.124 30.432 30.300 0.014 0.000 0.888 2159 R HN 0.479 nan 8.270 nan 0.000 0.410 2160 Q N 1.851 121.676 119.800 0.041 0.000 2.373 2160 Q HA 0.049 4.089 4.340 -0.501 0.000 0.210 2160 Q C 0.262 176.281 176.000 0.032 0.000 0.913 2160 Q CA 1.023 56.855 55.803 0.049 0.000 0.911 2160 Q CB 0.183 28.945 28.738 0.040 0.000 1.040 2160 Q HN 0.750 nan 8.270 nan 0.000 0.521 2161 N N -0.112 118.593 118.700 0.009 0.000 2.499 2161 N HA 0.431 4.871 4.740 -0.501 0.000 0.281 2161 N C 0.675 176.165 175.510 -0.033 0.000 1.098 2161 N CA 0.279 53.327 53.050 -0.004 0.000 0.979 2161 N CB 0.665 39.151 38.487 -0.003 0.000 1.121 2161 N HN 0.234 nan 8.380 nan 0.000 0.466 2162 G N -0.420 108.360 108.800 -0.033 0.000 2.248 2162 G HA2 -0.034 3.625 3.960 -0.501 0.000 0.252 2162 G HA3 -0.034 3.625 3.960 -0.501 0.000 0.252 2162 G C -0.302 174.536 174.900 -0.103 0.000 1.085 2162 G CA 0.217 45.277 45.100 -0.066 0.000 0.845 2162 G HN 1.479 nan 8.290 nan 0.000 0.494 2163 V N 0.950 120.835 119.914 -0.049 0.000 2.326 2163 V HA 0.610 4.429 4.120 -0.501 0.000 0.281 2163 V C 0.456 176.558 176.094 0.013 0.000 1.015 2163 V CA -0.512 61.770 62.300 -0.031 0.000 0.823 2163 V CB 1.409 33.276 31.823 0.074 0.000 1.009 2163 V HN 0.835 nan 8.190 nan 0.000 0.436 2164 L N 4.385 125.602 121.223 -0.009 0.000 2.262 2164 L HA 0.612 4.651 4.340 -0.501 0.000 0.288 2164 L C -0.210 176.667 176.870 0.011 0.000 1.035 2164 L CA 0.395 55.242 54.840 0.011 0.000 0.820 2164 L CB 0.380 42.436 42.059 -0.006 0.000 1.204 2164 L HN 0.545 nan 8.230 nan 0.000 0.424 2165 N N 2.655 121.363 118.700 0.014 0.000 2.477 2165 N HA 0.686 5.126 4.740 -0.501 0.000 0.284 2165 N C -1.022 174.447 175.510 -0.068 0.000 1.182 2165 N CA -0.808 52.179 53.050 -0.104 0.000 0.949 2165 N CB 1.622 39.977 38.487 -0.220 0.000 1.204 2165 N HN 0.667 nan 8.380 nan 0.000 0.526 2166 S N 0.504 116.073 115.700 -0.218 0.000 2.605 2166 S HA 0.290 4.459 4.470 -0.501 0.000 0.279 2166 S C -2.000 172.572 174.600 -0.047 0.000 1.166 2166 S CA -0.669 57.534 58.200 0.005 0.000 0.975 2166 S CB 0.497 63.731 63.200 0.056 0.000 1.111 2166 S HN 0.475 nan 8.310 nan 0.000 0.465 2167 W N 3.812 125.186 121.300 0.123 0.000 2.520 2167 W HA 0.376 4.735 4.660 -0.502 0.000 0.323 2167 W C 0.763 177.359 176.519 0.129 0.000 1.062 2167 W CA -0.648 56.782 57.345 0.142 0.000 1.215 2167 W CB 1.875 31.405 29.460 0.117 0.000 1.340 2167 W HN 0.775 nan 8.180 nan 0.000 0.516 2168 T N -1.070 113.686 114.554 0.337 0.000 2.847 2168 T HA 0.197 4.247 4.350 -0.501 0.000 0.279 2168 T C 0.038 174.900 174.700 0.271 0.000 0.984 2168 T CA -0.680 61.552 62.100 0.219 0.000 0.988 2168 T CB 1.546 70.483 68.868 0.115 0.000 1.040 2168 T HN 0.212 nan 8.240 nan 0.000 0.528 2169 D N 0.844 121.339 120.400 0.158 0.000 2.339 2169 D HA 0.086 4.425 4.640 -0.501 0.000 0.245 2169 D C 0.300 176.580 176.300 -0.033 0.000 1.115 2169 D CA -0.178 53.901 54.000 0.132 0.000 0.917 2169 D CB 0.801 41.646 40.800 0.075 0.000 1.192 2169 D HN 0.622 nan 8.370 nan 0.000 0.428 2170 Q N 1.382 121.053 119.800 -0.216 0.000 2.263 2170 Q HA -0.074 3.965 4.340 -0.501 0.000 0.289 2170 Q C -0.576 175.254 176.000 -0.282 0.000 1.061 2170 Q CA 0.076 55.517 55.803 -0.604 0.000 0.927 2170 Q CB 0.435 28.797 28.738 -0.627 0.000 1.154 2170 Q HN 0.299 nan 8.270 nan 0.000 0.378 2171 D N 1.225 121.463 120.400 -0.269 0.000 2.488 2171 D HA -0.071 4.268 4.640 -0.501 0.000 0.238 2171 D C 0.868 177.097 176.300 -0.118 0.000 1.138 2171 D CA 0.653 54.563 54.000 -0.151 0.000 0.873 2171 D CB 0.843 41.564 40.800 -0.132 0.000 1.183 2171 D HN 0.587 nan 8.370 nan 0.000 0.458 2172 S N 1.663 117.319 115.700 -0.072 0.000 2.515 2172 S HA -0.063 4.106 4.470 -0.501 0.000 0.231 2172 S C 1.671 176.245 174.600 -0.043 0.000 0.987 2172 S CA 0.957 59.129 58.200 -0.046 0.000 0.936 2172 S CB -0.120 63.067 63.200 -0.022 0.000 0.766 2172 S HN 0.511 nan 8.310 nan 0.000 0.528 2173 K N 2.236 122.604 120.400 -0.052 0.000 2.267 2173 K HA 0.180 4.199 4.320 -0.501 0.000 0.213 2173 K C 1.437 178.003 176.600 -0.057 0.000 1.060 2173 K CA 0.880 57.140 56.287 -0.044 0.000 0.935 2173 K CB -1.342 31.137 32.500 -0.035 0.000 1.096 2173 K HN 0.635 nan 8.250 nan 0.000 0.468 2174 D N -0.409 119.951 120.400 -0.066 0.000 2.340 2174 D HA 0.121 4.460 4.640 -0.501 0.000 0.220 2174 D C 0.158 176.392 176.300 -0.110 0.000 1.039 2174 D CA 0.752 54.709 54.000 -0.071 0.000 0.866 2174 D CB 0.377 41.147 40.800 -0.050 0.000 0.913 2174 D HN 0.181 nan 8.370 nan 0.000 0.523 2175 S N -1.020 114.597 115.700 -0.139 0.000 3.521 2175 S HA -0.214 3.955 4.470 -0.501 0.000 0.328 2175 S C 0.625 175.084 174.600 -0.235 0.000 1.165 2175 S CA 1.097 59.177 58.200 -0.200 0.000 0.941 2175 S CB -2.595 60.474 63.200 -0.219 0.000 0.951 2175 S HN 0.834 nan 8.310 nan 0.000 0.539 2176 T N -1.821 112.615 114.554 -0.197 0.000 2.910 2176 T HA 0.782 4.832 4.350 -0.501 0.000 0.279 2176 T C -0.240 174.244 174.700 -0.361 0.000 0.989 2176 T CA -0.659 61.355 62.100 -0.144 0.000 0.968 2176 T CB 1.088 69.924 68.868 -0.053 0.000 1.135 2176 T HN 0.171 nan 8.240 nan 0.000 0.562 2177 Y N -1.103 118.996 120.300 -0.334 0.000 2.630 2177 Y HA 0.685 4.933 4.550 -0.503 0.000 0.337 2177 Y C 0.399 175.876 175.900 -0.706 0.000 1.051 2177 Y CA -0.848 56.953 58.100 -0.497 0.000 1.121 2177 Y CB 2.688 40.779 38.460 -0.616 0.000 1.299 2177 Y HN 0.751 nan 8.280 nan 0.000 0.498 2178 S N 1.687 117.305 115.700 -0.136 0.000 2.546 2178 S HA 0.653 4.822 4.470 -0.501 0.000 0.274 2178 S C -1.427 173.327 174.600 0.258 0.000 1.121 2178 S CA -0.801 57.449 58.200 0.083 0.000 0.887 2178 S CB 1.680 64.912 63.200 0.054 0.000 1.094 2178 S HN 0.608 nan 8.310 nan 0.000 0.474 2179 M N 2.618 122.421 119.600 0.339 0.000 2.501 2179 M HA 0.593 4.772 4.480 -0.501 0.000 0.293 2179 M C -1.540 174.794 176.300 0.057 0.000 1.192 2179 M CA -0.466 54.839 55.300 0.007 0.000 0.886 2179 M CB 2.047 34.530 32.600 -0.196 0.000 1.710 2179 M HN 0.693 nan 8.290 nan 0.000 0.457 2180 S N 1.847 117.523 115.700 -0.040 0.000 2.659 2180 S HA 0.560 4.729 4.470 -0.501 0.000 0.312 2180 S C -1.012 173.572 174.600 -0.027 0.000 1.114 2180 S CA -0.646 57.626 58.200 0.120 0.000 1.063 2180 S CB 1.675 65.053 63.200 0.296 0.000 0.996 2180 S HN 0.635 nan 8.310 nan 0.000 0.478 2181 S N 2.527 118.244 115.700 0.029 0.000 2.437 2181 S HA 0.698 4.867 4.470 -0.501 0.000 0.305 2181 S C -0.684 174.082 174.600 0.276 0.000 1.109 2181 S CA -0.313 57.977 58.200 0.150 0.000 1.099 2181 S CB 0.735 64.064 63.200 0.215 0.000 1.004 2181 S HN 0.801 nan 8.310 nan 0.000 0.475 2182 T N 5.430 120.062 114.554 0.130 0.000 2.840 2182 T HA 0.391 4.441 4.350 -0.501 0.000 0.287 2182 T C -1.095 173.441 174.700 -0.273 0.000 0.991 2182 T CA -0.435 61.634 62.100 -0.052 0.000 0.964 2182 T CB 1.059 69.880 68.868 -0.078 0.000 0.954 2182 T HN 0.482 nan 8.240 nan 0.000 0.438 2183 L N 4.455 125.276 121.223 -0.671 0.000 2.262 2183 L HA 0.521 4.560 4.340 -0.501 0.000 0.288 2183 L C -0.169 176.424 176.870 -0.462 0.000 1.035 2183 L CA 0.101 54.468 54.840 -0.790 0.000 0.820 2183 L CB 0.561 41.730 42.059 -1.484 0.000 1.204 2183 L HN 0.588 nan 8.230 nan 0.000 0.424 2184 T N 6.373 120.755 114.554 -0.286 0.000 2.767 2184 T HA 0.730 4.779 4.350 -0.501 0.000 0.284 2184 T C -0.353 174.259 174.700 -0.146 0.000 0.973 2184 T CA -0.265 61.715 62.100 -0.199 0.000 0.996 2184 T CB 0.913 69.699 68.868 -0.138 0.000 0.927 2184 T HN 0.358 nan 8.240 nan 0.000 0.456 2185 L N 1.778 122.926 121.223 -0.126 0.000 2.322 2185 L HA 0.670 4.710 4.340 -0.501 0.000 0.252 2185 L C 0.760 177.612 176.870 -0.031 0.000 1.055 2185 L CA -1.125 53.685 54.840 -0.051 0.000 0.849 2185 L CB 1.424 43.487 42.059 0.007 0.000 1.446 2185 L HN 0.685 nan 8.230 nan 0.000 0.416 2186 T N -3.432 111.134 114.554 0.020 0.000 2.849 2186 T HA 0.257 4.306 4.350 -0.501 0.000 0.284 2186 T C 0.798 175.547 174.700 0.082 0.000 1.004 2186 T CA -0.492 61.626 62.100 0.031 0.000 1.021 2186 T CB 1.049 69.941 68.868 0.039 0.000 1.013 2186 T HN 0.656 nan 8.240 nan 0.000 0.527 2187 K N 0.081 120.528 120.400 0.079 0.000 2.097 2187 K HA -0.143 3.877 4.320 -0.501 0.000 0.205 2187 K C 1.349 178.056 176.600 0.179 0.000 1.050 2187 K CA 1.458 57.835 56.287 0.151 0.000 0.938 2187 K CB -0.227 32.334 32.500 0.103 0.000 0.718 2187 K HN 0.591 nan 8.250 nan 0.000 0.442 2188 D N 0.650 121.118 120.400 0.114 0.000 2.097 2188 D HA -0.189 4.150 4.640 -0.501 0.000 0.195 2188 D C 1.719 178.090 176.300 0.118 0.000 0.989 2188 D CA 1.174 55.229 54.000 0.092 0.000 0.827 2188 D CB -0.044 40.793 40.800 0.060 0.000 0.966 2188 D HN 0.414 nan 8.370 nan 0.000 0.456 2189 E N -0.806 119.485 120.200 0.151 0.000 2.152 2189 E HA -0.189 3.860 4.350 -0.501 0.000 0.192 2189 E C 1.957 178.755 176.600 0.330 0.000 0.983 2189 E CA 0.338 56.863 56.400 0.210 0.000 0.818 2189 E CB -0.074 29.732 29.700 0.177 0.000 0.758 2189 E HN 0.272 nan 8.360 nan 0.000 0.467 2190 Y N 1.596 122.000 120.300 0.174 0.000 2.293 2190 Y HA -0.096 4.154 4.550 -0.500 0.000 0.291 2190 Y C 1.419 177.469 175.900 0.251 0.000 1.137 2190 Y CA 1.741 59.970 58.100 0.215 0.000 1.202 2190 Y CB 0.100 38.587 38.460 0.044 0.000 0.990 2190 Y HN 0.040 nan 8.280 nan 0.000 0.537 2191 E N -0.674 119.527 120.200 0.002 0.000 2.442 2191 E HA -0.019 4.031 4.350 -0.501 0.000 0.195 2191 E C 2.391 178.961 176.600 -0.049 0.000 1.030 2191 E CA 0.497 56.833 56.400 -0.107 0.000 0.869 2191 E CB 0.009 29.695 29.700 -0.023 0.000 0.857 2191 E HN 0.529 nan 8.360 nan 0.000 0.505 2192 R N 0.951 121.458 120.500 0.012 0.000 2.090 2192 R HA -0.012 4.028 4.340 -0.501 0.000 0.228 2192 R C 0.714 176.861 176.300 -0.255 0.000 1.110 2192 R CA 1.348 57.379 56.100 -0.114 0.000 0.973 2192 R CB -0.800 29.421 30.300 -0.132 0.000 0.869 2192 R HN 0.201 nan 8.270 nan 0.000 0.440 2193 H N -2.244 116.796 119.070 -0.050 0.000 2.669 2193 H HA 0.547 4.803 4.556 -0.501 0.000 0.318 2193 H C 0.329 175.592 175.328 -0.109 0.000 1.429 2193 H CA -0.193 55.783 56.048 -0.120 0.000 1.460 2193 H CB 1.564 31.180 29.762 -0.244 0.000 1.784 2193 H HN 0.326 nan 8.280 nan 0.000 0.750 2194 N N -1.149 117.536 118.700 -0.026 0.000 2.804 2194 N HA 0.024 4.463 4.740 -0.501 0.000 0.250 2194 N C -0.582 174.883 175.510 -0.075 0.000 1.024 2194 N CA 0.231 53.269 53.050 -0.021 0.000 0.995 2194 N CB 0.460 38.927 38.487 -0.033 0.000 1.690 2194 N HN 0.484 nan 8.380 nan 0.000 0.515 2195 S N 0.230 115.803 115.700 -0.213 0.000 2.513 2195 S HA 0.402 4.571 4.470 -0.501 0.000 0.276 2195 S C -1.200 173.091 174.600 -0.515 0.000 1.254 2195 S CA -0.502 57.535 58.200 -0.271 0.000 1.053 2195 S CB 0.173 63.268 63.200 -0.175 0.000 0.958 2195 S HN 0.154 nan 8.310 nan 0.000 0.491 2196 Y N 1.070 121.083 120.300 -0.478 0.000 2.338 2196 Y HA 0.484 4.733 4.550 -0.501 0.000 0.333 2196 Y C 0.480 176.271 175.900 -0.182 0.000 0.968 2196 Y CA -0.610 57.290 58.100 -0.333 0.000 1.123 2196 Y CB 2.354 40.532 38.460 -0.471 0.000 1.165 2196 Y HN 0.700 nan 8.280 nan 0.000 0.452 2197 T N 2.239 116.853 114.554 0.101 0.000 2.885 2197 T HA 0.410 4.459 4.350 -0.501 0.000 0.285 2197 T C -1.294 173.353 174.700 -0.088 0.000 1.019 2197 T CA -0.604 61.508 62.100 0.019 0.000 1.010 2197 T CB 1.410 70.252 68.868 -0.043 0.000 1.022 2197 T HN 0.718 nan 8.240 nan 0.000 0.466 2198 c N 3.823 122.238 118.600 -0.308 0.000 2.455 2198 c HA 0.493 4.762 4.570 -0.501 0.000 0.321 2198 c C -0.314 173.524 174.090 -0.420 0.000 1.102 2198 c CA -0.547 55.350 56.329 -0.720 0.000 1.413 2198 c CB -1.006 40.951 42.510 -0.922 0.000 1.952 2198 c HN 0.920 nan 8.230 nan 0.000 0.428 2199 E N 3.261 123.247 120.200 -0.357 0.000 2.231 2199 E HA 0.617 4.667 4.350 -0.501 0.000 0.277 2199 E C -0.362 176.109 176.600 -0.216 0.000 0.999 2199 E CA -0.292 55.977 56.400 -0.219 0.000 0.827 2199 E CB 1.853 31.467 29.700 -0.143 0.000 1.101 2199 E HN 0.794 nan 8.360 nan 0.000 0.393 2200 A N 2.628 125.351 122.820 -0.161 0.000 2.363 2200 A HA 0.355 4.375 4.320 -0.501 0.000 0.296 2200 A C -0.480 177.052 177.584 -0.086 0.000 1.237 2200 A CA -0.672 51.275 52.037 -0.151 0.000 0.773 2200 A CB 0.920 19.809 19.000 -0.185 0.000 1.153 2200 A HN 0.465 nan 8.150 nan 0.000 0.473 2201 T N 3.318 117.838 114.554 -0.057 0.000 2.744 2201 T HA 0.426 4.476 4.350 -0.501 0.000 0.291 2201 T C -0.347 174.384 174.700 0.052 0.000 0.957 2201 T CA 0.211 62.306 62.100 -0.008 0.000 1.002 2201 T CB -0.003 68.858 68.868 -0.013 0.000 0.919 2201 T HN 0.710 nan 8.240 nan 0.000 0.468 2202 H N 1.477 120.506 119.070 -0.068 0.000 2.946 2202 H HA 0.472 4.727 4.556 -0.501 0.000 0.365 2202 H C 0.937 176.253 175.328 -0.021 0.000 1.197 2202 H CA -0.643 55.370 56.048 -0.058 0.000 1.131 2202 H CB 1.410 31.125 29.762 -0.079 0.000 1.849 2202 H HN 0.549 nan 8.280 nan 0.000 0.555 2203 K N 0.437 120.511 120.400 -0.543 0.000 2.362 2203 K HA -0.089 3.930 4.320 -0.501 0.000 0.200 2203 K C 1.702 178.178 176.600 -0.207 0.000 1.046 2203 K CA 1.788 57.872 56.287 -0.339 0.000 0.952 2203 K CB -1.262 31.030 32.500 -0.347 0.000 0.753 2203 K HN 0.744 nan 8.250 nan 0.000 0.466 2204 T N -2.567 111.883 114.554 -0.174 0.000 2.995 2204 T HA 0.082 4.132 4.350 -0.501 0.000 0.269 2204 T C 1.007 175.730 174.700 0.038 0.000 1.091 2204 T CA 0.924 63.038 62.100 0.024 0.000 1.128 2204 T CB -0.075 68.908 68.868 0.191 0.000 0.891 2204 T HN 0.383 nan 8.240 nan 0.000 0.492 2205 S N -0.758 114.960 115.700 0.030 0.000 2.546 2205 S HA 0.431 4.600 4.470 -0.501 0.000 0.272 2205 S C 0.738 175.342 174.600 0.008 0.000 1.140 2205 S CA -0.533 57.682 58.200 0.025 0.000 0.920 2205 S CB 1.704 64.927 63.200 0.039 0.000 1.083 2205 S HN 0.153 nan 8.310 nan 0.000 0.476 2206 T N 2.412 116.967 114.554 0.001 0.000 2.821 2206 T HA 0.010 4.060 4.350 -0.501 0.000 0.267 2206 T C 1.000 175.698 174.700 -0.004 0.000 1.046 2206 T CA 1.395 63.492 62.100 -0.005 0.000 1.139 2206 T CB -0.372 68.493 68.868 -0.005 0.000 0.871 2206 T HN 0.861 nan 8.240 nan 0.000 0.454 2207 S N 3.120 118.820 115.700 -0.001 0.000 2.465 2207 S HA 0.367 4.536 4.470 -0.501 0.000 0.279 2207 S C -2.646 171.950 174.600 -0.006 0.000 1.201 2207 S CA -1.614 56.583 58.200 -0.005 0.000 1.053 2207 S CB 0.711 63.908 63.200 -0.004 0.000 0.953 2207 S HN 0.111 nan 8.310 nan 0.000 0.488 2208 P HA 0.168 nan 4.420 nan 0.000 0.269 2208 P C -0.486 176.794 177.300 -0.033 0.000 1.209 2208 P CA -0.319 62.765 63.100 -0.026 0.000 0.776 2208 P CB 0.399 32.075 31.700 -0.040 0.000 0.876 2209 I N 2.458 123.002 120.570 -0.043 0.000 2.329 2209 I HA 0.074 3.944 4.170 -0.501 0.000 0.295 2209 I C 0.374 176.448 176.117 -0.072 0.000 1.109 2209 I CA -0.533 60.739 61.300 -0.047 0.000 1.297 2209 I CB 0.347 38.320 38.000 -0.046 0.000 1.433 2209 I HN -0.007 nan 8.210 nan 0.000 0.509 2210 V N 7.467 127.345 119.914 -0.060 0.000 2.465 2210 V HA 0.335 4.154 4.120 -0.501 0.000 0.279 2210 V C 0.295 176.352 176.094 -0.062 0.000 1.045 2210 V CA -0.482 61.775 62.300 -0.072 0.000 0.938 2210 V CB 1.131 32.921 31.823 -0.055 0.000 0.986 2210 V HN 0.523 nan 8.190 nan 0.000 0.467 2211 K N 3.610 123.962 120.400 -0.080 0.000 2.578 2211 K HA 0.604 4.624 4.320 -0.501 0.000 0.250 2211 K C -0.637 175.954 176.600 -0.015 0.000 0.955 2211 K CA -0.212 56.045 56.287 -0.050 0.000 0.825 2211 K CB 2.202 34.659 32.500 -0.072 0.000 1.151 2211 K HN 0.908 nan 8.250 nan 0.000 0.432 2212 S N 1.543 117.267 115.700 0.039 0.000 2.651 2212 S HA 0.855 5.025 4.470 -0.501 0.000 0.279 2212 S C -0.780 173.935 174.600 0.192 0.000 1.148 2212 S CA -0.896 57.356 58.200 0.085 0.000 0.837 2212 S CB 1.518 64.715 63.200 -0.007 0.000 1.138 2212 S HN 0.429 nan 8.310 nan 0.000 0.478 2213 F N -1.022 118.986 119.950 0.097 0.000 2.631 2213 F HA 0.666 4.892 4.527 -0.501 0.000 0.308 2213 F C -1.244 174.638 175.800 0.136 0.000 1.097 2213 F CA -1.079 56.976 58.000 0.092 0.000 0.952 2213 F CB 1.040 40.089 39.000 0.082 0.000 1.307 2213 F HN 0.626 nan 8.300 nan 0.000 0.450 2214 N N 2.413 121.242 118.700 0.215 0.000 2.426 2214 N HA 0.254 4.693 4.740 -0.501 0.000 0.257 2214 N C -0.823 174.856 175.510 0.281 0.000 1.002 2214 N CA -0.926 52.198 53.050 0.123 0.000 0.942 2214 N CB 1.115 39.653 38.487 0.085 0.000 1.112 2214 N HN 0.594 nan 8.380 nan 0.000 0.499 2215 R N 2.375 123.024 120.500 0.248 0.000 2.570 2215 R HA 0.363 4.402 4.340 -0.501 0.000 0.277 2215 R C -0.899 175.495 176.300 0.156 0.000 1.039 2215 R CA 0.139 56.423 56.100 0.306 0.000 1.065 2215 R CB 0.370 30.771 30.300 0.170 0.000 0.964 2215 R HN 0.593 nan 8.270 nan 0.000 0.428 2216 A N 0.000 122.910 122.820 0.150 0.000 2.254 2216 A HA 0.000 4.019 4.320 -0.501 0.000 0.244 2216 A CA 0.000 52.090 52.037 0.089 0.000 0.836 2216 A CB 0.000 19.053 19.000 0.088 0.000 0.831 2216 A HN 0.000 nan 8.150 nan 0.000 0.486