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 1uup_1_B DATA FIRST_RESID 2001 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYLTDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDSN TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2001 Q C 0.000 176.101 176.000 0.169 0.000 1.003 2001 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 2001 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 2002 Q N 1.433 121.317 119.800 0.140 0.000 2.539 2002 Q HA -0.004 4.336 4.340 0.001 0.000 0.268 2002 Q C -0.722 175.399 176.000 0.201 0.000 1.109 2002 Q CA 0.638 56.516 55.803 0.125 0.000 0.968 2002 Q CB 0.265 29.036 28.738 0.055 0.000 1.309 2002 Q HN 0.456 nan 8.270 nan 0.000 0.497 2003 D N 2.347 122.755 120.400 0.013 0.000 2.419 2003 D HA 0.114 4.755 4.640 0.001 0.000 0.236 2003 D C -1.994 174.017 176.300 -0.481 0.000 1.165 2003 D CA -0.291 53.538 54.000 -0.286 0.000 0.882 2003 D CB 0.014 40.627 40.800 -0.312 0.000 1.201 2003 D HN 0.406 nan 8.370 nan 0.000 0.443 2004 P HA 0.105 nan 4.420 nan 0.000 0.274 2004 P C -0.759 176.158 177.300 -0.639 0.000 1.246 2004 P CA -0.273 62.177 63.100 -1.084 0.000 0.795 2004 P CB 0.753 31.156 31.700 -2.161 0.000 1.006 2005 D N 0.733 120.892 120.400 -0.402 0.000 2.192 2005 D HA 0.293 4.933 4.640 0.001 0.000 0.246 2005 D C -1.685 174.480 176.300 -0.225 0.000 1.042 2005 D CA -2.623 51.227 54.000 -0.250 0.000 0.847 2005 D CB 0.997 41.713 40.800 -0.141 0.000 1.186 2005 D HN 0.004 nan 8.370 nan 0.000 0.461 2006 P HA -0.221 nan 4.420 nan 0.000 0.218 2006 P C 1.004 178.262 177.300 -0.070 0.000 1.150 2006 P CA 1.561 64.596 63.100 -0.109 0.000 0.841 2006 P CB 0.114 31.773 31.700 -0.070 0.000 0.784 2007 S N -1.859 113.806 115.700 -0.060 0.000 2.489 2007 S HA -0.104 4.366 4.470 0.001 0.000 0.228 2007 S C 1.819 176.415 174.600 -0.006 0.000 0.995 2007 S CA 0.613 58.801 58.200 -0.020 0.000 0.934 2007 S CB -0.817 62.375 63.200 -0.014 0.000 0.771 2007 S HN 0.256 nan 8.310 nan 0.000 0.522 2008 Q N 0.323 120.092 119.800 -0.051 0.000 2.354 2008 Q HA 0.322 4.662 4.340 0.001 0.000 0.203 2008 Q C 0.064 176.035 176.000 -0.048 0.000 0.933 2008 Q CA 0.157 55.942 55.803 -0.029 0.000 0.901 2008 Q CB -0.037 28.666 28.738 -0.058 0.000 1.007 2008 Q HN 0.544 nan 8.270 nan 0.000 0.495 2009 L N 1.202 122.374 121.223 -0.085 0.000 2.397 2009 L HA 0.161 4.501 4.340 0.001 0.000 0.271 2009 L C -0.035 176.912 176.870 0.128 0.000 1.148 2009 L CA -0.273 54.539 54.840 -0.047 0.000 0.825 2009 L CB 0.500 42.539 42.059 -0.034 0.000 1.117 2009 L HN 0.195 nan 8.230 nan 0.000 0.456 2010 H N 2.487 121.674 119.070 0.196 0.000 2.690 2010 H HA 0.225 4.781 4.556 0.001 0.000 0.314 2010 H C -0.318 175.101 175.328 0.152 0.000 1.069 2010 H CA -0.737 55.423 56.048 0.188 0.000 1.436 2010 H CB 0.715 30.629 29.762 0.253 0.000 1.462 2010 H HN 0.408 nan 8.280 nan 0.000 0.511 2011 R N 1.562 122.168 120.500 0.176 0.000 2.347 2011 R HA -0.015 4.325 4.340 0.001 0.000 0.304 2011 R C 1.224 177.466 176.300 -0.097 0.000 1.072 2011 R CA -0.065 56.047 56.100 0.020 0.000 0.980 2011 R CB 0.878 31.186 30.300 0.014 0.000 0.986 2011 R HN 0.753 nan 8.270 nan 0.000 0.448 2012 S N 1.262 116.720 115.700 -0.403 0.000 2.383 2012 S HA -0.186 4.284 4.470 0.001 0.000 0.227 2012 S C 1.934 176.396 174.600 -0.230 0.000 1.026 2012 S CA 1.338 59.187 58.200 -0.585 0.000 0.981 2012 S CB -0.165 62.188 63.200 -1.412 0.000 0.818 2012 S HN 0.682 nan 8.310 nan 0.000 0.472 2013 S N 1.537 117.134 115.700 -0.171 0.000 2.419 2013 S HA 0.008 4.478 4.470 0.001 0.000 0.235 2013 S C 1.585 176.165 174.600 -0.032 0.000 1.019 2013 S CA 0.960 59.112 58.200 -0.079 0.000 0.982 2013 S CB -0.733 62.430 63.200 -0.061 0.000 0.789 2013 S HN 0.410 nan 8.310 nan 0.000 0.490 2014 L N 1.678 122.885 121.223 -0.026 0.000 2.599 2014 L HA 0.382 4.722 4.340 0.001 0.000 0.230 2014 L C -0.071 176.820 176.870 0.036 0.000 1.141 2014 L CA 0.186 55.031 54.840 0.008 0.000 0.877 2014 L CB -0.066 42.000 42.059 0.013 0.000 1.009 2014 L HN 0.175 nan 8.230 nan 0.000 0.447 2015 V N 0.817 120.756 119.914 0.043 0.000 2.509 2015 V HA 0.267 4.387 4.120 0.001 0.000 0.284 2015 V C 0.164 176.351 176.094 0.154 0.000 1.047 2015 V CA -0.910 61.457 62.300 0.113 0.000 0.952 2015 V CB 1.255 33.141 31.823 0.106 0.000 0.988 2015 V HN 0.014 nan 8.190 nan 0.000 0.469 2016 K N 4.155 124.683 120.400 0.213 0.000 2.211 2016 K HA 0.373 4.693 4.320 0.001 0.000 0.275 2016 K C 0.268 177.006 176.600 0.230 0.000 1.024 2016 K CA -0.358 56.030 56.287 0.169 0.000 0.887 2016 K CB 0.705 33.274 32.500 0.114 0.000 1.084 2016 K HN 0.740 nan 8.250 nan 0.000 0.463 2017 N N 1.595 120.398 118.700 0.172 0.000 2.776 2017 N HA -0.198 4.542 4.740 0.001 0.000 0.249 2017 N C 0.752 176.458 175.510 0.326 0.000 1.111 2017 N CA 0.287 53.444 53.050 0.178 0.000 0.711 2017 N CB -1.170 37.354 38.487 0.062 0.000 1.065 2017 N HN 0.484 nan 8.380 nan 0.000 0.556 2018 L N 1.622 123.036 121.223 0.318 0.000 2.197 2018 L HA -0.247 4.094 4.340 0.001 0.000 0.215 2018 L C 2.700 179.734 176.870 0.273 0.000 1.095 2018 L CA 2.305 57.332 54.840 0.313 0.000 0.764 2018 L CB -0.338 41.851 42.059 0.217 0.000 0.897 2018 L HN 0.390 nan 8.230 nan 0.000 0.436 2019 Q N -0.914 119.021 119.800 0.225 0.000 2.217 2019 Q HA -0.284 4.056 4.340 0.001 0.000 0.209 2019 Q C 1.523 177.736 176.000 0.355 0.000 0.988 2019 Q CA 2.047 57.972 55.803 0.202 0.000 0.878 2019 Q CB -1.289 27.569 28.738 0.200 0.000 0.909 2019 Q HN 0.591 nan 8.270 nan 0.000 0.424 2020 N N 0.618 119.559 118.700 0.403 0.000 2.443 2020 N HA -0.043 4.697 4.740 0.001 0.000 0.184 2020 N C 1.626 177.341 175.510 0.341 0.000 1.037 2020 N CA 0.878 54.177 53.050 0.415 0.000 0.896 2020 N CB -0.008 38.626 38.487 0.245 0.000 0.959 2020 N HN 0.329 nan 8.380 nan 0.000 0.442 2021 I N -0.382 120.320 120.570 0.220 0.000 2.703 2021 I HA -0.154 4.016 4.170 0.001 0.000 0.259 2021 I C 2.058 178.069 176.117 -0.176 0.000 1.151 2021 I CA 0.397 61.650 61.300 -0.079 0.000 1.470 2021 I CB -0.877 36.886 38.000 -0.395 0.000 1.112 2021 I HN 0.057 nan 8.210 nan 0.000 0.437 2022 Y N 2.019 122.167 120.300 -0.252 0.000 2.097 2022 Y HA -0.272 4.278 4.550 0.001 0.000 0.282 2022 Y C 2.373 178.181 175.900 -0.153 0.000 1.152 2022 Y CA 1.781 59.729 58.100 -0.254 0.000 1.136 2022 Y CB -0.893 37.377 38.460 -0.315 0.000 0.975 2022 Y HN 0.006 nan 8.280 nan 0.000 0.498 2023 F N -0.102 119.823 119.950 -0.041 0.000 2.269 2023 F HA -0.218 4.310 4.527 0.001 0.000 0.301 2023 F C 2.209 177.948 175.800 -0.102 0.000 1.082 2023 F CA 1.111 59.041 58.000 -0.117 0.000 1.360 2023 F CB -0.491 38.550 39.000 0.069 0.000 1.041 2023 F HN 0.084 nan 8.300 nan 0.000 0.512 2024 L N -1.576 119.681 121.223 0.057 0.000 2.056 2024 L HA -0.228 4.113 4.340 0.001 0.000 0.207 2024 L C 1.767 178.470 176.870 -0.279 0.000 1.078 2024 L CA 1.484 56.254 54.840 -0.117 0.000 0.749 2024 L CB -0.639 41.290 42.059 -0.215 0.000 0.901 2024 L HN 0.163 nan 8.230 nan 0.000 0.433 2025 Y N -1.339 118.994 120.300 0.055 0.000 2.478 2025 Y HA -0.037 4.513 4.550 0.001 0.000 0.261 2025 Y C 2.355 178.301 175.900 0.076 0.000 1.127 2025 Y CA 0.168 58.372 58.100 0.174 0.000 1.288 2025 Y CB 0.116 38.642 38.460 0.110 0.000 1.084 2025 Y HN 0.117 nan 8.280 nan 0.000 0.530 2026 E N 0.956 121.112 120.200 -0.073 0.000 2.051 2026 E HA 0.049 4.399 4.350 0.001 0.000 0.189 2026 E C 1.599 178.212 176.600 0.022 0.000 0.979 2026 E CA 0.853 57.139 56.400 -0.190 0.000 0.803 2026 E CB -0.471 28.775 29.700 -0.757 0.000 0.761 2026 E HN 0.238 nan 8.360 nan 0.000 0.451 2027 G N 0.084 108.921 108.800 0.061 0.000 2.653 2027 G HA2 0.114 4.074 3.960 0.001 0.000 0.265 2027 G HA3 0.114 4.074 3.960 0.001 0.000 0.265 2027 G C -0.511 174.469 174.900 0.134 0.000 1.237 2027 G CA -0.332 44.830 45.100 0.105 0.000 0.946 2027 G HN 0.125 nan 8.290 nan 0.000 0.522 2028 D N 0.938 121.377 120.400 0.065 0.000 2.372 2028 D HA 0.280 4.920 4.640 0.001 0.000 0.243 2028 D C -1.306 174.862 176.300 -0.220 0.000 1.121 2028 D CA -0.576 53.415 54.000 -0.015 0.000 0.898 2028 D CB 1.274 42.062 40.800 -0.021 0.000 1.202 2028 D HN 0.128 nan 8.370 nan 0.000 0.428 2029 P HA 0.154 nan 4.420 nan 0.000 0.297 2029 P C -0.578 176.432 177.300 -0.482 0.000 1.303 2029 P CA -0.507 62.179 63.100 -0.691 0.000 0.753 2029 P CB 0.723 31.770 31.700 -1.088 0.000 1.281 2030 V N 0.411 120.027 119.914 -0.495 0.000 2.334 2030 V HA 0.354 4.474 4.120 0.001 0.000 0.281 2030 V C 0.371 176.147 176.094 -0.529 0.000 1.016 2030 V CA -0.147 61.926 62.300 -0.378 0.000 0.832 2030 V CB 0.698 32.362 31.823 -0.264 0.000 0.999 2030 V HN 0.801 nan 8.190 nan 0.000 0.439 2031 T N 1.600 115.782 114.554 -0.621 0.000 2.841 2031 T HA 0.716 5.067 4.350 0.001 0.000 0.283 2031 T C -0.911 173.360 174.700 -0.716 0.000 1.000 2031 T CA -0.711 61.050 62.100 -0.565 0.000 0.977 2031 T CB 1.782 70.374 68.868 -0.459 0.000 0.979 2031 T HN 0.596 nan 8.240 nan 0.000 0.446 2032 H N 1.822 120.847 119.070 -0.075 0.000 2.947 2032 H HA 0.366 4.922 4.556 0.001 0.000 0.354 2032 H C 0.059 175.392 175.328 0.007 0.000 1.085 2032 H CA -0.646 55.379 56.048 -0.038 0.000 1.253 2032 H CB 2.333 32.055 29.762 -0.068 0.000 1.757 2032 H HN 0.636 nan 8.280 nan 0.000 0.523 2033 E N 1.629 121.928 120.200 0.165 0.000 2.023 2033 E HA -0.046 4.304 4.350 0.001 0.000 0.195 2033 E C 0.474 177.216 176.600 0.238 0.000 0.964 2033 E CA 0.353 56.885 56.400 0.219 0.000 0.845 2033 E CB 0.161 29.985 29.700 0.206 0.000 0.813 2033 E HN 0.527 nan 8.360 nan 0.000 0.476 2034 N N 1.472 120.211 118.700 0.065 0.000 3.271 2034 N HA 0.148 4.888 4.740 0.001 0.000 0.303 2034 N C -0.376 175.115 175.510 -0.031 0.000 1.415 2034 N CA -0.243 52.729 53.050 -0.131 0.000 1.159 2034 N CB 0.304 38.583 38.487 -0.347 0.000 1.432 2034 N HN -0.079 nan 8.380 nan 0.000 0.521 2035 V N -1.192 118.746 119.914 0.040 0.000 3.096 2035 V HA 0.612 4.732 4.120 0.001 0.000 0.319 2035 V C -0.181 176.028 176.094 0.192 0.000 1.082 2035 V CA -0.791 61.562 62.300 0.089 0.000 1.022 2035 V CB 1.735 33.599 31.823 0.068 0.000 1.103 2035 V HN 0.184 nan 8.190 nan 0.000 0.455 2036 K N 1.186 121.740 120.400 0.258 0.000 2.535 2036 K HA 0.501 4.821 4.320 0.001 0.000 0.250 2036 K C -0.121 176.514 176.600 0.058 0.000 0.948 2036 K CA -0.137 56.284 56.287 0.222 0.000 0.796 2036 K CB 2.032 34.586 32.500 0.090 0.000 1.216 2036 K HN 1.267 nan 8.250 nan 0.000 0.432 2037 S N 1.671 117.185 115.700 -0.310 0.000 2.559 2037 S HA -0.003 4.467 4.470 0.001 0.000 0.282 2037 S C 0.556 174.952 174.600 -0.339 0.000 1.336 2037 S CA -0.267 57.425 58.200 -0.845 0.000 1.037 2037 S CB 1.369 64.097 63.200 -0.787 0.000 0.853 2037 S HN 0.471 nan 8.310 nan 0.000 0.523 2038 V N 1.086 120.821 119.914 -0.299 0.000 3.485 2038 V HA 0.317 4.437 4.120 0.001 0.000 0.280 2038 V C -0.225 175.794 176.094 -0.126 0.000 1.495 2038 V CA 0.875 63.083 62.300 -0.154 0.000 1.018 2038 V CB 0.164 31.924 31.823 -0.104 0.000 0.818 2038 V HN 1.098 nan 8.190 nan 0.000 0.436 2039 D N -0.854 119.455 120.400 -0.152 0.000 2.779 2039 D HA 0.424 5.064 4.640 0.001 0.000 0.331 2039 D C -1.182 175.054 176.300 -0.107 0.000 1.331 2039 D CA -0.295 53.644 54.000 -0.102 0.000 0.866 2039 D CB 1.662 42.418 40.800 -0.074 0.000 1.409 2039 D HN 0.072 nan 8.370 nan 0.000 0.486 2040 Q N 0.613 120.371 119.800 -0.070 0.000 2.403 2040 Q HA 0.365 4.705 4.340 0.001 0.000 0.267 2040 Q C -1.320 174.650 176.000 -0.050 0.000 0.991 2040 Q CA -0.628 55.132 55.803 -0.070 0.000 0.906 2040 Q CB 1.864 30.558 28.738 -0.074 0.000 1.422 2040 Q HN 0.448 nan 8.270 nan 0.000 0.400 2041 L N 3.533 124.718 121.223 -0.065 0.000 2.208 2041 L HA 0.446 4.786 4.340 0.001 0.000 0.196 2041 L C -0.343 176.455 176.870 -0.119 0.000 1.130 2041 L CA 1.150 55.950 54.840 -0.067 0.000 0.791 2041 L CB 0.255 42.268 42.059 -0.076 0.000 0.969 2041 L HN 0.647 nan 8.230 nan 0.000 0.468 2042 L N -0.525 120.570 121.223 -0.214 0.000 2.344 2042 L HA 0.290 4.631 4.340 0.001 0.000 0.272 2042 L C 1.661 178.362 176.870 -0.282 0.000 1.035 2042 L CA -0.442 54.238 54.840 -0.267 0.000 0.807 2042 L CB 1.530 43.347 42.059 -0.403 0.000 1.237 2042 L HN 0.064 nan 8.230 nan 0.000 0.442 2043 S N -0.365 115.247 115.700 -0.146 0.000 2.441 2043 S HA -0.203 4.268 4.470 0.001 0.000 0.242 2043 S C 1.464 176.046 174.600 -0.031 0.000 1.018 2043 S CA 1.590 59.753 58.200 -0.060 0.000 0.988 2043 S CB -0.520 62.686 63.200 0.009 0.000 0.778 2043 S HN 0.765 nan 8.310 nan 0.000 0.498 2044 H N 0.824 119.908 119.070 0.023 0.000 2.553 2044 H HA 0.248 4.804 4.556 0.001 0.000 0.265 2044 H C -0.054 175.301 175.328 0.046 0.000 0.964 2044 H CA 0.316 56.388 56.048 0.040 0.000 1.156 2044 H CB -0.203 29.587 29.762 0.047 0.000 1.411 2044 H HN 0.527 nan 8.280 nan 0.000 0.558 2045 D N 0.816 121.094 120.400 -0.204 0.000 2.384 2045 D HA 0.540 5.180 4.640 0.001 0.000 0.250 2045 D C -0.455 175.819 176.300 -0.045 0.000 1.029 2045 D CA -0.835 53.120 54.000 -0.074 0.000 0.990 2045 D CB 1.831 42.542 40.800 -0.148 0.000 1.175 2045 D HN 0.131 nan 8.370 nan 0.000 0.532 2046 L N -0.408 120.808 121.223 -0.012 0.000 2.409 2046 L HA 0.530 4.870 4.340 0.001 0.000 0.262 2046 L C -0.879 175.945 176.870 -0.076 0.000 0.992 2046 L CA -1.074 53.725 54.840 -0.068 0.000 0.817 2046 L CB 2.091 44.125 42.059 -0.041 0.000 1.350 2046 L HN 0.424 nan 8.230 nan 0.000 0.411 2047 I N 1.426 121.880 120.570 -0.194 0.000 2.465 2047 I HA 0.388 4.558 4.170 0.001 0.000 0.291 2047 I C -1.325 174.624 176.117 -0.279 0.000 1.014 2047 I CA -0.547 60.681 61.300 -0.120 0.000 1.093 2047 I CB 1.804 39.760 38.000 -0.073 0.000 1.267 2047 I HN 0.345 nan 8.210 nan 0.000 0.431 2048 Y N 3.424 123.691 120.300 -0.056 0.000 2.377 2048 Y HA 0.282 4.832 4.550 0.001 0.000 0.339 2048 Y C 0.342 176.197 175.900 -0.075 0.000 1.011 2048 Y CA -0.843 57.217 58.100 -0.067 0.000 1.093 2048 Y CB 1.325 39.734 38.460 -0.085 0.000 1.201 2048 Y HN 0.449 nan 8.280 nan 0.000 0.455 2049 N N 2.864 121.589 118.700 0.042 0.000 3.034 2049 N HA 0.351 5.092 4.740 0.001 0.000 0.265 2049 N C -1.300 174.191 175.510 -0.031 0.000 1.166 2049 N CA -0.217 52.833 53.050 -0.000 0.000 1.081 2049 N CB -0.075 38.398 38.487 -0.024 0.000 1.378 2049 N HN 0.459 nan 8.380 nan 0.000 0.520 2050 V N -0.776 119.104 119.914 -0.056 0.000 3.126 2050 V HA 0.870 4.991 4.120 0.001 0.000 0.314 2050 V C -0.086 175.964 176.094 -0.074 0.000 1.138 2050 V CA -0.978 61.200 62.300 -0.204 0.000 1.034 2050 V CB 1.582 32.951 31.823 -0.756 0.000 1.075 2050 V HN 0.361 nan 8.190 nan 0.000 0.442 2051 S N -0.253 115.362 115.700 -0.141 0.000 2.595 2051 S HA 1.000 5.471 4.470 0.001 0.000 0.281 2051 S C -0.210 174.028 174.600 -0.603 0.000 1.117 2051 S CA -0.128 57.845 58.200 -0.379 0.000 0.873 2051 S CB 1.566 64.620 63.200 -0.242 0.000 1.108 2051 S HN 1.942 nan 8.310 nan 0.000 0.477 2052 G N -0.037 107.958 108.800 -1.343 0.000 2.766 2052 G HA2 0.644 4.604 3.960 0.001 0.000 0.288 2052 G HA3 0.644 4.604 3.960 0.001 0.000 0.288 2052 G C -2.649 171.957 174.900 -0.489 0.000 1.408 2052 G CA -1.742 42.856 45.100 -0.837 0.000 0.852 2052 G HN 0.468 nan 8.290 nan 0.000 0.487 2053 P HA -0.111 nan 4.420 nan 0.000 0.217 2053 P C 0.978 178.233 177.300 -0.074 0.000 1.151 2053 P CA 1.177 64.219 63.100 -0.096 0.000 0.849 2053 P CB 0.288 31.970 31.700 -0.030 0.000 0.787 2054 N N -2.194 116.519 118.700 0.022 0.000 2.238 2054 N HA 0.110 4.851 4.740 0.001 0.000 0.222 2054 N C -0.272 175.386 175.510 0.247 0.000 1.133 2054 N CA 0.034 53.126 53.050 0.069 0.000 0.854 2054 N CB 0.408 38.859 38.487 -0.061 0.000 1.041 2054 N HN 0.362 nan 8.380 nan 0.000 0.510 2055 Y N -2.533 117.813 120.300 0.077 0.000 2.581 2055 Y HA 0.472 5.022 4.550 0.001 0.000 0.337 2055 Y C -0.645 175.273 175.900 0.029 0.000 1.108 2055 Y CA -1.045 57.100 58.100 0.076 0.000 1.033 2055 Y CB 0.791 39.331 38.460 0.133 0.000 1.318 2055 Y HN -0.324 nan 8.280 nan 0.000 0.459 2056 D N 0.443 120.920 120.400 0.129 0.000 2.479 2056 D HA 0.180 4.820 4.640 0.001 0.000 0.216 2056 D C -0.499 175.857 176.300 0.092 0.000 1.110 2056 D CA 0.340 54.359 54.000 0.031 0.000 0.841 2056 D CB 0.858 41.654 40.800 -0.006 0.000 1.040 2056 D HN 0.477 nan 8.370 nan 0.000 0.505 2057 K N 0.654 121.164 120.400 0.183 0.000 2.464 2057 K HA 0.490 4.810 4.320 0.001 0.000 0.253 2057 K C -1.594 175.076 176.600 0.116 0.000 0.933 2057 K CA -0.920 55.433 56.287 0.110 0.000 0.801 2057 K CB 3.071 35.573 32.500 0.004 0.000 1.271 2057 K HN -0.146 nan 8.250 nan 0.000 0.430 2058 L N 2.524 123.782 121.223 0.058 0.000 2.376 2058 L HA 0.467 4.807 4.340 0.001 0.000 0.275 2058 L C -1.248 175.614 176.870 -0.013 0.000 0.987 2058 L CA -0.252 54.548 54.840 -0.066 0.000 0.828 2058 L CB 1.447 43.472 42.059 -0.058 0.000 1.249 2058 L HN 0.569 nan 8.230 nan 0.000 0.409 2059 K N 2.870 123.214 120.400 -0.094 0.000 2.292 2059 K HA 0.639 4.960 4.320 0.001 0.000 0.257 2059 K C -1.141 175.396 176.600 -0.105 0.000 0.940 2059 K CA -0.402 55.852 56.287 -0.055 0.000 0.811 2059 K CB 1.624 34.090 32.500 -0.056 0.000 1.120 2059 K HN 0.700 nan 8.250 nan 0.000 0.428 2060 T N 2.490 117.031 114.554 -0.023 0.000 2.807 2060 T HA 0.256 4.606 4.350 0.001 0.000 0.279 2060 T C -1.101 173.591 174.700 -0.013 0.000 0.993 2060 T CA -0.602 61.471 62.100 -0.044 0.000 0.970 2060 T CB 1.068 69.948 68.868 0.019 0.000 0.950 2060 T HN 0.653 nan 8.240 nan 0.000 0.441 2061 E N 4.382 124.550 120.200 -0.053 0.000 2.115 2061 E HA 0.398 4.749 4.350 0.001 0.000 0.282 2061 E C -0.130 176.607 176.600 0.228 0.000 0.987 2061 E CA -0.369 56.101 56.400 0.117 0.000 0.797 2061 E CB 1.075 30.809 29.700 0.056 0.000 1.086 2061 E HN 0.569 nan 8.360 nan 0.000 0.397 2062 L N 2.514 123.890 121.223 0.255 0.000 2.751 2062 L HA 0.288 4.629 4.340 0.001 0.000 0.241 2062 L C 1.881 178.855 176.870 0.174 0.000 1.146 2062 L CA -0.471 54.496 54.840 0.213 0.000 0.879 2062 L CB 0.177 42.364 42.059 0.214 0.000 1.687 2062 L HN 0.467 nan 8.230 nan 0.000 0.527 2063 K N -0.110 120.368 120.400 0.130 0.000 2.001 2063 K HA -0.066 4.255 4.320 0.001 0.000 0.208 2063 K C 0.217 176.836 176.600 0.030 0.000 1.048 2063 K CA 1.313 57.637 56.287 0.061 0.000 0.932 2063 K CB 0.161 32.691 32.500 0.051 0.000 0.715 2063 K HN 0.786 nan 8.250 nan 0.000 0.437 2064 N N -2.271 116.478 118.700 0.081 0.000 3.277 2064 N HA -0.072 4.669 4.740 0.001 0.000 0.278 2064 N C 0.224 175.817 175.510 0.138 0.000 1.544 2064 N CA -0.566 52.535 53.050 0.085 0.000 0.869 2064 N CB 0.648 39.159 38.487 0.040 0.000 1.584 2064 N HN 0.061 nan 8.380 nan 0.000 0.564 2065 Q N 0.187 120.061 119.800 0.123 0.000 2.124 2065 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 2065 Q C 0.609 176.650 176.000 0.070 0.000 0.977 2065 Q CA 1.902 57.766 55.803 0.100 0.000 0.850 2065 Q CB -0.344 28.436 28.738 0.071 0.000 0.901 2065 Q HN 0.574 nan 8.270 nan 0.000 0.429 2066 E N 0.944 121.174 120.200 0.050 0.000 2.160 2066 E HA -0.185 4.165 4.350 0.001 0.000 0.195 2066 E C 1.826 178.441 176.600 0.025 0.000 0.991 2066 E CA 1.770 58.184 56.400 0.024 0.000 0.810 2066 E CB -0.201 29.506 29.700 0.011 0.000 0.742 2066 E HN 0.504 nan 8.360 nan 0.000 0.466 2067 M N -0.298 119.343 119.600 0.070 0.000 2.288 2067 M HA 0.016 4.497 4.480 0.001 0.000 0.266 2067 M C 1.971 178.391 176.300 0.199 0.000 1.072 2067 M CA 1.394 56.766 55.300 0.119 0.000 1.132 2067 M CB 0.105 32.811 32.600 0.176 0.000 1.386 2067 M HN 0.151 nan 8.290 nan 0.000 0.432 2068 A N -0.173 122.749 122.820 0.169 0.000 1.841 2068 A HA -0.164 4.157 4.320 0.001 0.000 0.214 2068 A C 2.239 179.900 177.584 0.128 0.000 1.195 2068 A CA 2.185 54.326 52.037 0.173 0.000 0.611 2068 A CB -1.612 17.456 19.000 0.114 0.000 0.835 2068 A HN 0.628 nan 8.150 nan 0.000 0.443 2069 T N -1.586 113.006 114.554 0.064 0.000 2.929 2069 T HA -0.113 4.237 4.350 0.001 0.000 0.271 2069 T C 1.682 176.382 174.700 0.000 0.000 1.085 2069 T CA 1.545 63.662 62.100 0.028 0.000 1.125 2069 T CB -0.434 68.439 68.868 0.010 0.000 0.874 2069 T HN 0.271 nan 8.240 nan 0.000 0.494 2070 L N -0.568 120.630 121.223 -0.043 0.000 2.109 2070 L HA 0.323 4.663 4.340 0.001 0.000 0.207 2070 L C 1.770 178.501 176.870 -0.231 0.000 1.086 2070 L CA 1.604 56.331 54.840 -0.188 0.000 0.760 2070 L CB -0.583 41.269 42.059 -0.344 0.000 0.910 2070 L HN 0.348 nan 8.230 nan 0.000 0.437 2071 F N -0.961 119.023 119.950 0.055 0.000 2.746 2071 F HA 0.125 4.653 4.527 0.001 0.000 0.297 2071 F C 2.235 178.077 175.800 0.070 0.000 1.113 2071 F CA 0.214 58.262 58.000 0.080 0.000 1.367 2071 F CB -0.109 38.962 39.000 0.118 0.000 1.111 2071 F HN -0.009 nan 8.300 nan 0.000 0.590 2072 K N 0.763 121.272 120.400 0.182 0.000 2.071 2072 K HA -0.245 4.075 4.320 0.001 0.000 0.217 2072 K C 0.522 177.154 176.600 0.052 0.000 1.054 2072 K CA 2.317 58.650 56.287 0.076 0.000 0.937 2072 K CB -0.143 32.372 32.500 0.026 0.000 0.719 2072 K HN 0.159 nan 8.250 nan 0.000 0.454 2073 D N 0.259 120.695 120.400 0.061 0.000 2.424 2073 D HA 0.059 4.700 4.640 0.001 0.000 0.220 2073 D C -0.195 176.154 176.300 0.081 0.000 1.150 2073 D CA 0.133 54.162 54.000 0.048 0.000 0.831 2073 D CB 0.519 41.333 40.800 0.023 0.000 0.981 2073 D HN 0.148 nan 8.370 nan 0.000 0.500 2074 K N 0.962 121.447 120.400 0.142 0.000 2.090 2074 K HA 0.287 4.608 4.320 0.001 0.000 0.249 2074 K C 0.210 176.923 176.600 0.189 0.000 0.995 2074 K CA -0.618 55.771 56.287 0.170 0.000 0.914 2074 K CB 1.209 33.856 32.500 0.245 0.000 1.057 2074 K HN -0.165 nan 8.250 nan 0.000 0.462 2075 N N 1.856 120.654 118.700 0.163 0.000 2.462 2075 N HA 0.157 4.897 4.740 0.001 0.000 0.242 2075 N C -0.343 175.287 175.510 0.200 0.000 1.010 2075 N CA -0.142 52.990 53.050 0.138 0.000 0.939 2075 N CB 1.086 39.604 38.487 0.051 0.000 1.127 2075 N HN 0.342 nan 8.380 nan 0.000 0.509 2076 V N -0.537 119.492 119.914 0.190 0.000 3.166 2076 V HA 0.642 4.762 4.120 0.001 0.000 0.317 2076 V C -0.224 175.933 176.094 0.104 0.000 1.136 2076 V CA -0.857 61.532 62.300 0.149 0.000 1.035 2076 V CB 2.422 34.265 31.823 0.032 0.000 1.110 2076 V HN 0.266 nan 8.190 nan 0.000 0.450 2077 D N 0.758 121.195 120.400 0.062 0.000 2.252 2077 D HA 0.667 5.307 4.640 0.001 0.000 0.245 2077 D C -0.775 175.488 176.300 -0.061 0.000 1.009 2077 D CA -0.056 53.982 54.000 0.063 0.000 0.870 2077 D CB 2.475 43.337 40.800 0.103 0.000 1.251 2077 D HN 0.592 nan 8.370 nan 0.000 0.460 2078 I N 1.294 121.831 120.570 -0.055 0.000 2.569 2078 I HA 0.374 4.545 4.170 0.001 0.000 0.296 2078 I C -1.196 174.901 176.117 -0.034 0.000 1.028 2078 I CA -0.943 60.294 61.300 -0.105 0.000 1.082 2078 I CB 2.127 40.025 38.000 -0.170 0.000 1.264 2078 I HN 0.274 nan 8.210 nan 0.000 0.429 2079 Y N 4.014 124.219 120.300 -0.158 0.000 2.287 2079 Y HA 0.606 5.156 4.550 0.001 0.000 0.325 2079 Y C -0.413 175.368 175.900 -0.197 0.000 1.139 2079 Y CA -0.477 57.526 58.100 -0.162 0.000 1.167 2079 Y CB 1.645 40.035 38.460 -0.117 0.000 1.158 2079 Y HN 0.661 nan 8.280 nan 0.000 0.434 2080 G N 2.264 111.002 108.800 -0.102 0.000 2.695 2080 G HA2 0.532 4.492 3.960 0.001 0.000 0.290 2080 G HA3 0.532 4.492 3.960 0.001 0.000 0.290 2080 G C -2.038 172.734 174.900 -0.213 0.000 1.410 2080 G CA -0.854 44.175 45.100 -0.118 0.000 0.844 2080 G HN 0.333 nan 8.290 nan 0.000 0.478 2081 V N 2.267 122.093 119.914 -0.147 0.000 2.288 2081 V HA 0.293 4.414 4.120 0.001 0.000 0.266 2081 V C 0.331 176.400 176.094 -0.042 0.000 1.048 2081 V CA -0.775 61.443 62.300 -0.136 0.000 0.842 2081 V CB 0.474 32.273 31.823 -0.041 0.000 1.064 2081 V HN 0.822 nan 8.190 nan 0.000 0.472 2082 E N 6.038 126.141 120.200 -0.161 0.000 2.345 2082 E HA 0.362 4.713 4.350 0.001 0.000 0.259 2082 E C -1.126 175.373 176.600 -0.168 0.000 1.117 2082 E CA -0.347 55.899 56.400 -0.257 0.000 0.913 2082 E CB 1.864 31.247 29.700 -0.528 0.000 1.057 2082 E HN 0.635 nan 8.360 nan 0.000 0.432 2083 Y N -1.641 118.412 120.300 -0.411 0.000 2.597 2083 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 2083 Y C -0.761 174.850 175.900 -0.481 0.000 1.097 2083 Y CA -1.031 56.903 58.100 -0.276 0.000 1.037 2083 Y CB 0.800 39.258 38.460 -0.003 0.000 1.305 2083 Y HN 0.342 nan 8.280 nan 0.000 0.463 2084 Y N -0.945 119.431 120.300 0.126 0.000 2.589 2084 Y HA 0.204 4.754 4.550 0.001 0.000 0.271 2084 Y C 0.985 176.997 175.900 0.187 0.000 1.107 2084 Y CA -0.101 58.023 58.100 0.040 0.000 1.273 2084 Y CB -0.126 38.358 38.460 0.040 0.000 1.266 2084 Y HN 0.762 nan 8.280 nan 0.000 0.504 2085 H N 3.368 122.645 119.070 0.344 0.000 3.107 2085 H HA 0.033 4.589 4.556 0.000 0.000 0.301 2085 H C 0.645 176.133 175.328 0.267 0.000 0.981 2085 H CA 0.692 56.885 56.048 0.241 0.000 1.443 2085 H CB 0.195 30.063 29.762 0.177 0.000 1.479 2085 H HN 0.465 nan 8.280 nan 0.000 0.564 2086 L N 2.822 124.014 121.223 -0.053 0.000 4.625 2086 L HA -0.373 3.968 4.340 0.001 0.000 0.428 2086 L C 1.526 178.443 176.870 0.077 0.000 1.129 2086 L CA 0.488 55.276 54.840 -0.088 0.000 0.978 2086 L CB -2.571 39.332 42.059 -0.261 0.000 2.043 2086 L HN 0.612 nan 8.230 nan 0.000 0.847 2087 c N -0.050 118.611 118.600 0.102 0.000 1.862 2087 c HA 0.026 4.597 4.570 0.001 0.000 0.228 2087 c C 1.472 175.572 174.090 0.018 0.000 2.978 2087 c CA 0.182 56.496 56.329 -0.026 0.000 1.737 2087 c CB 0.005 42.404 42.510 -0.186 0.000 1.924 2087 c HN 0.331 nan 8.230 nan 0.000 0.433 2088 Y N 1.452 121.704 120.300 -0.080 0.000 2.745 2088 Y HA 0.345 4.895 4.550 0.000 0.000 0.335 2088 Y C -0.010 175.882 175.900 -0.013 0.000 1.212 2088 Y CA 0.030 58.102 58.100 -0.046 0.000 1.535 2088 Y CB -0.034 38.395 38.460 -0.051 0.000 1.220 2088 Y HN 0.472 nan 8.280 nan 0.000 0.531 2089 L N 7.956 129.179 121.223 -0.001 0.000 2.417 2089 L HA 0.446 4.786 4.340 0.001 0.000 0.258 2089 L C -1.201 175.748 176.870 0.133 0.000 1.088 2089 L CA -0.082 54.808 54.840 0.083 0.000 0.975 2089 L CB 0.246 42.297 42.059 -0.013 0.000 1.341 2089 L HN 0.782 nan 8.230 nan 0.000 0.431 2090 C N 2.093 121.596 119.300 0.337 0.000 3.292 2090 C HA 0.269 4.729 4.460 0.001 0.000 0.368 2090 C C 1.147 176.247 174.990 0.184 0.000 1.141 2090 C CA -0.595 58.594 59.018 0.286 0.000 1.194 2090 C CB 1.638 29.638 27.740 0.434 0.000 1.533 2090 C HN 0.794 nan 8.230 nan 0.000 0.532 2091 E N 1.442 121.703 120.200 0.101 0.000 2.492 2091 E HA -0.163 4.187 4.350 0.001 0.000 0.204 2091 E C 1.236 177.840 176.600 0.007 0.000 1.073 2091 E CA 1.634 58.060 56.400 0.045 0.000 0.887 2091 E CB -0.333 29.387 29.700 0.034 0.000 0.813 2091 E HN 0.779 nan 8.360 nan 0.000 0.562 2092 N N -0.999 117.693 118.700 -0.013 0.000 2.294 2092 N HA 0.155 4.895 4.740 0.001 0.000 0.186 2092 N C 0.246 175.618 175.510 -0.230 0.000 1.107 2092 N CA 0.177 53.171 53.050 -0.092 0.000 0.884 2092 N CB 0.639 39.089 38.487 -0.062 0.000 1.030 2092 N HN 0.038 nan 8.380 nan 0.000 0.482 2093 A N 0.951 123.554 122.820 -0.363 0.000 2.536 2093 A HA 0.286 4.606 4.320 0.001 0.000 0.329 2093 A C 0.258 177.727 177.584 -0.192 0.000 1.321 2093 A CA -0.684 51.073 52.037 -0.466 0.000 0.804 2093 A CB 0.607 18.900 19.000 -1.178 0.000 1.126 2093 A HN 0.210 nan 8.150 nan 0.000 0.480 2094 E N 0.963 121.103 120.200 -0.102 0.000 2.447 2094 E HA 0.036 4.386 4.350 0.001 0.000 0.195 2094 E C 0.156 176.757 176.600 0.001 0.000 1.028 2094 E CA 0.441 56.822 56.400 -0.030 0.000 0.876 2094 E CB 0.416 30.101 29.700 -0.026 0.000 0.885 2094 E HN 0.633 nan 8.360 nan 0.000 0.500 2095 R N 0.851 121.353 120.500 0.003 0.000 2.701 2095 R HA 0.257 4.597 4.340 0.001 0.000 0.281 2095 R C -0.739 175.633 176.300 0.120 0.000 1.367 2095 R CA -0.102 56.035 56.100 0.062 0.000 1.510 2095 R CB 1.204 31.529 30.300 0.042 0.000 1.306 2095 R HN -0.123 nan 8.270 nan 0.000 0.682 2096 S N 0.473 116.233 115.700 0.100 0.000 2.654 2096 S HA 0.782 5.253 4.470 0.001 0.000 0.283 2096 S C -0.327 174.306 174.600 0.055 0.000 1.180 2096 S CA -0.721 57.521 58.200 0.069 0.000 1.021 2096 S CB 2.000 65.207 63.200 0.013 0.000 1.018 2096 S HN 0.440 nan 8.310 nan 0.000 0.532 2097 A N 0.820 123.535 122.820 -0.174 0.000 2.422 2097 A HA 0.684 5.004 4.320 0.001 0.000 0.302 2097 A C -0.782 176.463 177.584 -0.564 0.000 1.041 2097 A CA -0.579 51.135 52.037 -0.538 0.000 0.708 2097 A CB 0.690 19.142 19.000 -0.913 0.000 1.257 2097 A HN 0.834 nan 8.150 nan 0.000 0.414 2098 c N 2.070 120.204 118.600 -0.775 0.000 2.493 2098 c HA 0.906 5.476 4.570 0.001 0.000 0.326 2098 c C 0.096 173.763 174.090 -0.704 0.000 1.200 2098 c CA -0.334 55.541 56.329 -0.757 0.000 1.739 2098 c CB 0.425 42.354 42.510 -0.968 0.000 2.300 2098 c HN 0.882 nan 8.230 nan 0.000 0.500 2099 I N -1.016 119.312 120.570 -0.404 0.000 3.263 2099 I HA 0.664 4.834 4.170 0.001 0.000 0.314 2099 I C -2.065 173.963 176.117 -0.150 0.000 1.269 2099 I CA -0.941 60.283 61.300 -0.127 0.000 0.942 2099 I CB 1.762 39.692 38.000 -0.116 0.000 1.305 2099 I HN 0.528 nan 8.210 nan 0.000 0.474 2100 Y N 1.155 121.539 120.300 0.141 0.000 2.409 2100 Y HA 0.679 5.229 4.550 0.001 0.000 0.343 2100 Y C 1.057 177.014 175.900 0.096 0.000 0.973 2100 Y CA 0.621 58.805 58.100 0.140 0.000 1.064 2100 Y CB 1.796 40.363 38.460 0.179 0.000 1.207 2100 Y HN 1.098 nan 8.280 nan 0.000 0.452 2101 G N 1.767 110.692 108.800 0.209 0.000 2.627 2101 G HA2 -0.061 3.899 3.960 0.001 0.000 0.312 2101 G HA3 -0.061 3.899 3.960 0.001 0.000 0.312 2101 G C 1.004 175.905 174.900 0.002 0.000 1.299 2101 G CA 0.477 45.638 45.100 0.101 0.000 0.989 2101 G HN 1.993 nan 8.290 nan 0.000 0.547 2102 G N -2.932 105.849 108.800 -0.033 0.000 2.160 2102 G HA2 0.115 4.076 3.960 0.001 0.000 0.251 2102 G HA3 0.115 4.076 3.960 0.001 0.000 0.251 2102 G C 0.227 175.050 174.900 -0.128 0.000 1.008 2102 G CA 1.029 46.084 45.100 -0.075 0.000 0.724 2102 G HN 1.837 nan 8.290 nan 0.000 0.514 2103 V N 1.005 120.789 119.914 -0.217 0.000 2.459 2103 V HA 0.867 4.987 4.120 0.001 0.000 0.295 2103 V C 0.433 176.269 176.094 -0.430 0.000 1.029 2103 V CA 0.166 62.226 62.300 -0.401 0.000 0.874 2103 V CB 1.826 33.244 31.823 -0.675 0.000 0.985 2103 V HN 0.923 nan 8.190 nan 0.000 0.438 2104 T N 0.594 114.982 114.554 -0.275 0.000 2.933 2104 T HA 0.458 4.809 4.350 0.001 0.000 0.305 2104 T C -0.582 174.151 174.700 0.055 0.000 1.092 2104 T CA -0.964 61.093 62.100 -0.073 0.000 1.008 2104 T CB 1.461 70.305 68.868 -0.039 0.000 1.102 2104 T HN 0.406 nan 8.240 nan 0.000 0.469 2105 N N 2.067 120.904 118.700 0.229 0.000 2.412 2105 N HA 0.004 4.745 4.740 0.001 0.000 0.254 2105 N C 0.955 176.577 175.510 0.187 0.000 1.232 2105 N CA -0.043 53.161 53.050 0.256 0.000 0.880 2105 N CB 0.568 39.197 38.487 0.238 0.000 1.076 2105 N HN 0.736 nan 8.380 nan 0.000 0.458 2106 H N 1.822 120.973 119.070 0.135 0.000 2.306 2106 H HA -0.039 4.517 4.556 0.001 0.000 0.307 2106 H C -0.028 175.406 175.328 0.178 0.000 1.061 2106 H CA 1.326 57.472 56.048 0.163 0.000 1.359 2106 H CB -0.008 29.849 29.762 0.158 0.000 1.407 2106 H HN 0.725 nan 8.280 nan 0.000 0.517 2107 E N 0.505 120.950 120.200 0.409 0.000 2.558 2107 E HA 0.230 4.581 4.350 0.001 0.000 0.255 2107 E C 1.183 177.878 176.600 0.158 0.000 0.968 2107 E CA 0.636 57.208 56.400 0.287 0.000 0.939 2107 E CB -1.308 28.510 29.700 0.197 0.000 0.921 2107 E HN 0.720 nan 8.360 nan 0.000 0.477 2108 G N 2.048 110.928 108.800 0.133 0.000 2.155 2108 G HA2 -0.358 3.602 3.960 0.001 0.000 0.257 2108 G HA3 -0.358 3.602 3.960 0.001 0.000 0.257 2108 G C 0.751 175.681 174.900 0.050 0.000 0.983 2108 G CA 0.668 45.818 45.100 0.084 0.000 0.676 2108 G HN 0.868 nan 8.290 nan 0.000 0.528 2109 N N -0.711 118.005 118.700 0.027 0.000 2.184 2109 N HA 0.106 4.846 4.740 0.001 0.000 0.206 2109 N C 0.264 175.646 175.510 -0.214 0.000 1.151 2109 N CA -0.171 52.826 53.050 -0.088 0.000 0.878 2109 N CB 0.435 38.838 38.487 -0.141 0.000 1.014 2109 N HN 0.575 nan 8.380 nan 0.000 0.512 2110 H N -0.182 118.839 119.070 -0.081 0.000 2.508 2110 H HA 0.469 5.026 4.556 0.001 0.000 0.344 2110 H C -0.449 174.863 175.328 -0.027 0.000 1.192 2110 H CA 0.061 56.069 56.048 -0.066 0.000 1.290 2110 H CB 1.471 31.180 29.762 -0.088 0.000 1.571 2110 H HN -0.039 nan 8.280 nan 0.000 0.555 2111 L N 1.217 122.499 121.223 0.098 0.000 2.362 2111 L HA 0.255 4.595 4.340 0.001 0.000 0.271 2111 L C 1.384 178.298 176.870 0.073 0.000 1.002 2111 L CA -0.580 54.295 54.840 0.060 0.000 0.818 2111 L CB 2.099 44.174 42.059 0.027 0.000 1.298 2111 L HN 0.812 nan 8.230 nan 0.000 0.420 2112 E N 2.583 122.814 120.200 0.052 0.000 2.106 2112 E HA -0.056 4.294 4.350 0.001 0.000 0.192 2112 E C 0.253 176.878 176.600 0.041 0.000 0.984 2112 E CA 1.034 57.461 56.400 0.044 0.000 0.806 2112 E CB 0.271 29.991 29.700 0.033 0.000 0.750 2112 E HN 0.468 nan 8.360 nan 0.000 0.458 2113 I N 2.468 123.059 120.570 0.035 0.000 2.378 2113 I HA 0.290 4.461 4.170 0.001 0.000 0.291 2113 I C -2.379 173.756 176.117 0.030 0.000 0.992 2113 I CA -2.915 58.403 61.300 0.030 0.000 1.154 2113 I CB 1.798 39.812 38.000 0.022 0.000 1.315 2113 I HN -0.189 nan 8.210 nan 0.000 0.448 2114 P HA -0.029 nan 4.420 nan 0.000 0.265 2114 P C -0.842 176.468 177.300 0.017 0.000 1.187 2114 P CA -0.215 62.903 63.100 0.030 0.000 0.766 2114 P CB 0.459 32.182 31.700 0.038 0.000 0.820 2115 K N 3.255 123.660 120.400 0.008 0.000 2.276 2115 K HA 0.187 4.508 4.320 0.001 0.000 0.285 2115 K C -0.331 176.266 176.600 -0.005 0.000 1.062 2115 K CA -0.061 56.225 56.287 -0.001 0.000 0.918 2115 K CB 0.220 32.716 32.500 -0.008 0.000 1.055 2115 K HN 0.198 nan 8.250 nan 0.000 0.477 2116 K N 4.668 125.062 120.400 -0.010 0.000 2.234 2116 K HA 0.360 4.681 4.320 0.001 0.000 0.282 2116 K C -0.405 176.170 176.600 -0.043 0.000 1.039 2116 K CA -0.363 55.911 56.287 -0.022 0.000 0.928 2116 K CB 0.871 33.359 32.500 -0.020 0.000 1.039 2116 K HN 0.551 nan 8.250 nan 0.000 0.470 2117 I N 2.940 123.471 120.570 -0.064 0.000 2.436 2117 I HA 0.180 4.351 4.170 0.001 0.000 0.289 2117 I C -0.182 175.833 176.117 -0.171 0.000 1.010 2117 I CA -1.223 60.021 61.300 -0.094 0.000 1.098 2117 I CB 1.902 39.860 38.000 -0.070 0.000 1.266 2117 I HN 0.211 nan 8.210 nan 0.000 0.434 2118 V N 6.736 126.538 119.914 -0.186 0.000 2.811 2118 V HA 0.169 4.290 4.120 0.001 0.000 0.302 2118 V C 0.151 176.014 176.094 -0.384 0.000 1.063 2118 V CA -0.353 61.786 62.300 -0.269 0.000 1.088 2118 V CB 1.539 33.241 31.823 -0.202 0.000 0.982 2118 V HN 0.435 nan 8.190 nan 0.000 0.485 2119 V N 4.943 124.495 119.914 -0.604 0.000 2.325 2119 V HA 0.311 4.432 4.120 0.001 0.000 0.280 2119 V C 0.031 175.763 176.094 -0.603 0.000 1.016 2119 V CA -0.969 60.891 62.300 -0.733 0.000 0.818 2119 V CB 1.048 32.074 31.823 -1.329 0.000 1.019 2119 V HN 0.804 nan 8.190 nan 0.000 0.434 2120 K N 3.636 123.779 120.400 -0.427 0.000 2.316 2120 K HA 0.504 4.825 4.320 0.001 0.000 0.289 2120 K C -0.641 175.722 176.600 -0.394 0.000 1.070 2120 K CA -0.301 55.778 56.287 -0.347 0.000 0.928 2120 K CB 1.589 33.910 32.500 -0.297 0.000 1.039 2120 K HN 0.448 nan 8.250 nan 0.000 0.480 2121 V N 2.626 122.367 119.914 -0.288 0.000 2.398 2121 V HA 0.178 4.299 4.120 0.001 0.000 0.286 2121 V C -0.068 175.856 176.094 -0.283 0.000 1.026 2121 V CA -0.643 61.488 62.300 -0.282 0.000 0.868 2121 V CB 1.615 33.386 31.823 -0.086 0.000 0.982 2121 V HN 0.690 nan 8.190 nan 0.000 0.443 2122 S N 5.602 121.063 115.700 -0.399 0.000 2.475 2122 S HA 0.731 5.201 4.470 0.001 0.000 0.298 2122 S C -0.432 174.072 174.600 -0.160 0.000 1.119 2122 S CA -0.436 57.611 58.200 -0.255 0.000 1.085 2122 S CB 1.149 64.196 63.200 -0.255 0.000 1.028 2122 S HN 0.554 nan 8.310 nan 0.000 0.489 2123 I N 2.373 122.902 120.570 -0.070 0.000 2.476 2123 I HA 0.270 4.441 4.170 0.001 0.000 0.281 2123 I C -0.912 175.220 176.117 0.025 0.000 1.040 2123 I CA -0.403 60.885 61.300 -0.020 0.000 1.094 2123 I CB 1.475 39.482 38.000 0.012 0.000 1.219 2123 I HN 0.543 nan 8.210 nan 0.000 0.450 2124 D N 5.260 125.687 120.400 0.044 0.000 2.716 2124 D HA -0.170 4.470 4.640 0.001 0.000 0.239 2124 D C 1.173 177.493 176.300 0.033 0.000 1.125 2124 D CA 1.584 55.612 54.000 0.047 0.000 0.681 2124 D CB -0.828 40.003 40.800 0.052 0.000 1.070 2124 D HN 1.148 nan 8.370 nan 0.000 0.432 2125 G N -1.047 107.776 108.800 0.038 0.000 2.257 2125 G HA2 -0.334 3.627 3.960 0.001 0.000 0.267 2125 G HA3 -0.334 3.627 3.960 0.001 0.000 0.267 2125 G C 0.389 175.300 174.900 0.019 0.000 0.984 2125 G CA 0.530 45.650 45.100 0.033 0.000 0.626 2125 G HN 0.512 nan 8.290 nan 0.000 0.540 2126 I N 0.714 121.289 120.570 0.008 0.000 2.353 2126 I HA 0.417 4.587 4.170 0.001 0.000 0.293 2126 I C 0.269 176.369 176.117 -0.027 0.000 0.992 2126 I CA -0.540 60.757 61.300 -0.005 0.000 1.268 2126 I CB 1.581 39.581 38.000 0.000 0.000 1.387 2126 I HN 0.049 nan 8.210 nan 0.000 0.478 2127 Q N 4.791 124.569 119.800 -0.037 0.000 2.721 2127 Q HA 0.247 4.588 4.340 0.001 0.000 0.257 2127 Q C 0.402 176.367 176.000 -0.057 0.000 1.070 2127 Q CA -0.077 55.684 55.803 -0.071 0.000 0.910 2127 Q CB 1.103 29.791 28.738 -0.083 0.000 1.163 2127 Q HN 0.869 nan 8.270 nan 0.000 0.501 2128 S N 1.725 117.399 115.700 -0.043 0.000 2.527 2128 S HA 0.124 4.594 4.470 0.001 0.000 0.227 2128 S C 0.673 175.260 174.600 -0.021 0.000 1.059 2128 S CA -0.283 57.900 58.200 -0.027 0.000 0.919 2128 S CB 0.160 63.354 63.200 -0.011 0.000 0.805 2128 S HN 0.368 nan 8.310 nan 0.000 0.500 2129 L N 3.837 125.051 121.223 -0.015 0.000 2.331 2129 L HA 0.668 5.008 4.340 0.001 0.000 0.278 2129 L C -0.400 176.472 176.870 0.003 0.000 1.106 2129 L CA 0.245 55.098 54.840 0.022 0.000 0.824 2129 L CB 1.255 43.349 42.059 0.059 0.000 1.142 2129 L HN 0.480 nan 8.230 nan 0.000 0.443 2130 S N 4.206 119.924 115.700 0.031 0.000 2.556 2130 S HA 0.890 5.360 4.470 0.001 0.000 0.271 2130 S C -0.838 173.787 174.600 0.042 0.000 1.135 2130 S CA -0.667 57.498 58.200 -0.058 0.000 0.858 2130 S CB 1.502 64.629 63.200 -0.121 0.000 1.114 2130 S HN 0.856 nan 8.310 nan 0.000 0.468 2131 F N -1.043 118.790 119.950 -0.195 0.000 2.713 2131 F HA 0.792 5.319 4.527 0.001 0.000 0.311 2131 F C -1.549 174.083 175.800 -0.281 0.000 1.141 2131 F CA -1.001 56.845 58.000 -0.258 0.000 0.939 2131 F CB 0.293 39.015 39.000 -0.463 0.000 1.325 2131 F HN 0.435 nan 8.300 nan 0.000 0.453 2132 D N 1.145 121.501 120.400 -0.072 0.000 2.340 2132 D HA 0.676 5.316 4.640 0.001 0.000 0.251 2132 D C -0.956 175.313 176.300 -0.052 0.000 1.080 2132 D CA 0.172 54.098 54.000 -0.123 0.000 0.971 2132 D CB 2.130 42.908 40.800 -0.037 0.000 1.137 2132 D HN 0.565 nan 8.370 nan 0.000 0.475 2133 I N -0.122 120.403 120.570 -0.076 0.000 2.913 2133 I HA 0.261 4.431 4.170 0.001 0.000 0.302 2133 I C -1.056 175.061 176.117 -0.001 0.000 1.246 2133 I CA -0.605 60.692 61.300 -0.005 0.000 1.010 2133 I CB 2.194 40.172 38.000 -0.036 0.000 1.259 2133 I HN 0.493 nan 8.210 nan 0.000 0.434 2134 E N 1.867 122.085 120.200 0.032 0.000 2.433 2134 E HA 0.785 5.136 4.350 0.001 0.000 0.278 2134 E C -1.474 175.141 176.600 0.027 0.000 0.976 2134 E CA -0.831 55.584 56.400 0.024 0.000 0.793 2134 E CB 2.471 32.190 29.700 0.033 0.000 1.311 2134 E HN 0.441 nan 8.360 nan 0.000 0.460 2135 T N -0.143 114.418 114.554 0.012 0.000 2.885 2135 T HA 0.301 4.651 4.350 0.001 0.000 0.322 2135 T C -0.878 173.820 174.700 -0.003 0.000 1.387 2135 T CA -0.708 61.392 62.100 0.000 0.000 1.041 2135 T CB 1.276 70.121 68.868 -0.039 0.000 1.287 2135 T HN 0.510 nan 8.240 nan 0.000 0.491 2136 N N 1.955 120.653 118.700 -0.004 0.000 2.270 2136 N HA 0.150 4.890 4.740 0.001 0.000 0.198 2136 N C -0.392 175.037 175.510 -0.135 0.000 1.117 2136 N CA 0.124 53.170 53.050 -0.006 0.000 0.845 2136 N CB 0.443 38.986 38.487 0.093 0.000 0.980 2136 N HN 0.481 nan 8.380 nan 0.000 0.486 2137 K N 0.763 121.074 120.400 -0.148 0.000 2.206 2137 K HA 0.309 4.630 4.320 0.001 0.000 0.264 2137 K C 0.682 177.215 176.600 -0.112 0.000 0.967 2137 K CA -0.471 55.693 56.287 -0.205 0.000 0.844 2137 K CB 2.200 34.586 32.500 -0.190 0.000 1.099 2137 K HN -0.138 nan 8.250 nan 0.000 0.441 2138 K N 1.633 121.973 120.400 -0.101 0.000 2.025 2138 K HA 0.008 4.329 4.320 0.001 0.000 0.207 2138 K C 0.599 177.176 176.600 -0.038 0.000 1.049 2138 K CA 1.203 57.460 56.287 -0.049 0.000 0.933 2138 K CB 0.104 32.585 32.500 -0.033 0.000 0.714 2138 K HN 0.458 nan 8.250 nan 0.000 0.438 2139 M N 1.892 121.465 119.600 -0.045 0.000 2.066 2139 M HA 0.223 4.704 4.480 0.001 0.000 0.340 2139 M C -1.094 175.178 176.300 -0.045 0.000 1.053 2139 M CA -0.472 54.814 55.300 -0.024 0.000 0.983 2139 M CB 1.985 34.586 32.600 0.001 0.000 1.520 2139 M HN -0.101 nan 8.290 nan 0.000 0.428 2140 V N 3.695 123.583 119.914 -0.043 0.000 2.864 2140 V HA 0.655 4.775 4.120 0.001 0.000 0.314 2140 V C 0.008 176.066 176.094 -0.059 0.000 1.073 2140 V CA -0.362 61.897 62.300 -0.069 0.000 0.956 2140 V CB 2.540 34.311 31.823 -0.086 0.000 1.023 2140 V HN 0.931 nan 8.190 nan 0.000 0.435 2141 T N 2.899 117.403 114.554 -0.082 0.000 2.899 2141 T HA 0.511 4.862 4.350 0.001 0.000 0.295 2141 T C 1.126 175.769 174.700 -0.094 0.000 1.033 2141 T CA 0.134 62.192 62.100 -0.070 0.000 1.084 2141 T CB 1.431 70.255 68.868 -0.074 0.000 0.979 2141 T HN 1.317 nan 8.240 nan 0.000 0.532 2142 A N 0.589 123.350 122.820 -0.098 0.000 2.121 2142 A HA -0.046 4.275 4.320 0.001 0.000 0.218 2142 A C 2.345 179.931 177.584 0.004 0.000 1.154 2142 A CA 1.401 53.270 52.037 -0.279 0.000 0.679 2142 A CB -0.893 17.895 19.000 -0.354 0.000 0.795 2142 A HN 0.983 nan 8.150 nan 0.000 0.458 2143 Q N -0.278 119.519 119.800 -0.005 0.000 2.079 2143 Q HA -0.207 4.134 4.340 0.001 0.000 0.200 2143 Q C 2.051 178.002 176.000 -0.083 0.000 0.974 2143 Q CA 1.660 57.337 55.803 -0.210 0.000 0.840 2143 Q CB -0.162 28.209 28.738 -0.612 0.000 0.898 2143 Q HN 0.805 nan 8.270 nan 0.000 0.430 2144 E N 0.107 120.194 120.200 -0.189 0.000 2.031 2144 E HA -0.210 4.140 4.350 0.001 0.000 0.193 2144 E C 2.094 178.625 176.600 -0.116 0.000 0.994 2144 E CA 1.264 57.392 56.400 -0.453 0.000 0.800 2144 E CB -0.124 29.134 29.700 -0.736 0.000 0.752 2144 E HN 0.416 nan 8.360 nan 0.000 0.447 2145 L N 0.758 121.999 121.223 0.030 0.000 2.017 2145 L HA -0.194 4.146 4.340 0.001 0.000 0.208 2145 L C 2.562 179.650 176.870 0.364 0.000 1.073 2145 L CA 1.478 56.440 54.840 0.203 0.000 0.745 2145 L CB -0.630 41.630 42.059 0.335 0.000 0.894 2145 L HN 0.231 nan 8.230 nan 0.000 0.432 2146 D N -0.401 120.335 120.400 0.560 0.000 2.104 2146 D HA -0.290 4.351 4.640 0.001 0.000 0.194 2146 D C 2.077 178.672 176.300 0.492 0.000 0.994 2146 D CA 1.449 55.848 54.000 0.665 0.000 0.830 2146 D CB -0.162 41.185 40.800 0.911 0.000 0.959 2146 D HN 0.324 nan 8.370 nan 0.000 0.452 2147 Y N 1.248 121.793 120.300 0.408 0.000 2.128 2147 Y HA -0.158 4.393 4.550 0.001 0.000 0.284 2147 Y C 2.073 178.188 175.900 0.359 0.000 1.154 2147 Y CA 1.946 60.320 58.100 0.456 0.000 1.149 2147 Y CB -0.198 38.480 38.460 0.364 0.000 0.976 2147 Y HN -0.097 nan 8.280 nan 0.000 0.505 2148 K N -0.621 119.854 120.400 0.125 0.000 2.097 2148 K HA -0.135 4.185 4.320 0.001 0.000 0.206 2148 K C 2.030 178.677 176.600 0.078 0.000 1.049 2148 K CA 1.446 57.762 56.287 0.048 0.000 0.933 2148 K CB -0.335 32.264 32.500 0.166 0.000 0.717 2148 K HN 0.225 nan 8.250 nan 0.000 0.442 2149 V N 1.433 121.439 119.914 0.153 0.000 2.270 2149 V HA -0.242 3.878 4.120 0.001 0.000 0.245 2149 V C 2.194 178.360 176.094 0.119 0.000 1.043 2149 V CA 1.683 64.118 62.300 0.224 0.000 1.014 2149 V CB -0.391 31.558 31.823 0.210 0.000 0.645 2149 V HN 0.289 nan 8.190 nan 0.000 0.447 2150 R N 0.149 120.626 120.500 -0.038 0.000 2.096 2150 R HA -0.188 4.153 4.340 0.001 0.000 0.235 2150 R C 2.331 178.557 176.300 -0.123 0.000 1.127 2150 R CA 1.440 57.398 56.100 -0.235 0.000 0.968 2150 R CB -0.391 29.625 30.300 -0.474 0.000 0.861 2150 R HN 0.337 nan 8.270 nan 0.000 0.440 2151 K N 0.876 121.175 120.400 -0.169 0.000 2.032 2151 K HA -0.217 4.104 4.320 0.001 0.000 0.209 2151 K C 1.854 178.406 176.600 -0.081 0.000 1.048 2151 K CA 1.534 57.712 56.287 -0.183 0.000 0.927 2151 K CB -0.607 31.628 32.500 -0.441 0.000 0.712 2151 K HN 0.206 nan 8.250 nan 0.000 0.441 2152 Y N 0.501 120.696 120.300 -0.174 0.000 2.163 2152 Y HA -0.080 4.470 4.550 0.001 0.000 0.288 2152 Y C 1.637 177.359 175.900 -0.296 0.000 1.136 2152 Y CA 1.829 59.779 58.100 -0.250 0.000 1.147 2152 Y CB -0.052 38.188 38.460 -0.367 0.000 0.987 2152 Y HN 0.026 nan 8.280 nan 0.000 0.509 2153 L N -0.860 120.316 121.223 -0.078 0.000 2.275 2153 L HA -0.173 4.167 4.340 0.001 0.000 0.215 2153 L C 2.202 178.983 176.870 -0.148 0.000 1.119 2153 L CA 1.408 56.169 54.840 -0.133 0.000 0.790 2153 L CB -0.586 41.414 42.059 -0.098 0.000 0.919 2153 L HN 0.236 nan 8.230 nan 0.000 0.443 2154 T N -1.195 113.289 114.554 -0.117 0.000 2.770 2154 T HA -0.118 4.232 4.350 0.001 0.000 0.258 2154 T C 1.381 176.064 174.700 -0.028 0.000 1.039 2154 T CA 1.165 63.258 62.100 -0.010 0.000 1.143 2154 T CB -0.098 68.832 68.868 0.104 0.000 0.866 2154 T HN 0.262 nan 8.240 nan 0.000 0.428 2155 D N 1.179 121.518 120.400 -0.101 0.000 2.264 2155 D HA 0.003 4.643 4.640 0.001 0.000 0.208 2155 D C 1.795 177.973 176.300 -0.203 0.000 0.966 2155 D CA 0.750 54.677 54.000 -0.122 0.000 0.864 2155 D CB -0.122 40.595 40.800 -0.137 0.000 0.933 2155 D HN 0.327 nan 8.370 nan 0.000 0.499 2156 N N -0.310 118.191 118.700 -0.332 0.000 2.407 2156 N HA 0.053 4.794 4.740 0.001 0.000 0.182 2156 N C 1.086 176.479 175.510 -0.194 0.000 1.079 2156 N CA 0.268 53.105 53.050 -0.354 0.000 0.882 2156 N CB 0.846 38.904 38.487 -0.714 0.000 1.106 2156 N HN 0.100 nan 8.380 nan 0.000 0.461 2157 K N 0.792 121.115 120.400 -0.128 0.000 2.438 2157 K HA 0.165 4.485 4.320 0.001 0.000 0.206 2157 K C -0.386 176.270 176.600 0.093 0.000 1.081 2157 K CA 0.014 56.312 56.287 0.018 0.000 1.053 2157 K CB 1.201 33.748 32.500 0.078 0.000 0.908 2157 K HN -0.148 nan 8.250 nan 0.000 0.556 2158 Q N 0.324 120.142 119.800 0.030 0.000 2.494 2158 Q HA -0.189 4.152 4.340 0.001 0.000 0.272 2158 Q C 0.863 176.928 176.000 0.109 0.000 1.145 2158 Q CA 0.474 56.304 55.803 0.044 0.000 0.943 2158 Q CB -2.332 26.394 28.738 -0.020 0.000 1.338 2158 Q HN 0.333 nan 8.270 nan 0.000 0.492 2159 L N -1.168 120.125 121.223 0.116 0.000 2.034 2159 L HA -0.143 4.198 4.340 0.001 0.000 0.217 2159 L C 0.378 177.201 176.870 -0.078 0.000 1.077 2159 L CA 2.056 56.911 54.840 0.026 0.000 0.769 2159 L CB -0.062 41.710 42.059 -0.478 0.000 0.890 2159 L HN 0.372 nan 8.230 nan 0.000 0.435 2160 Y N -1.586 118.812 120.300 0.163 0.000 2.630 2160 Y HA 0.597 5.147 4.550 0.001 0.000 0.337 2160 Y C 0.366 176.343 175.900 0.128 0.000 1.051 2160 Y CA -0.512 57.706 58.100 0.196 0.000 1.121 2160 Y CB 1.631 40.239 38.460 0.248 0.000 1.299 2160 Y HN 0.070 nan 8.280 nan 0.000 0.498 2161 T N -2.336 112.289 114.554 0.118 0.000 2.718 2161 T HA 0.195 4.546 4.350 0.001 0.000 0.306 2161 T C -1.295 172.919 174.700 -0.811 0.000 1.485 2161 T CA -1.157 60.681 62.100 -0.436 0.000 0.997 2161 T CB 1.173 69.911 68.868 -0.218 0.000 1.504 2161 T HN 0.454 nan 8.240 nan 0.000 0.497 2162 N N 0.673 118.762 118.700 -1.019 0.000 3.178 2162 N HA 0.540 5.281 4.740 0.001 0.000 0.300 2162 N C 0.371 175.736 175.510 -0.242 0.000 1.242 2162 N CA 1.202 53.857 53.050 -0.657 0.000 1.192 2162 N CB -0.761 37.432 38.487 -0.489 0.000 1.463 2162 N HN 1.180 nan 8.380 nan 0.000 0.539 2163 G N 1.031 109.743 108.800 -0.146 0.000 2.398 2163 G HA2 0.046 4.006 3.960 0.001 0.000 0.251 2163 G HA3 0.046 4.006 3.960 0.001 0.000 0.251 2163 G C -3.120 171.777 174.900 -0.005 0.000 1.277 2163 G CA -0.801 44.273 45.100 -0.043 0.000 0.927 2163 G HN 0.226 nan 8.290 nan 0.000 0.477 2164 P HA 0.405 nan 4.420 nan 0.000 0.271 2164 P C -0.201 177.110 177.300 0.019 0.000 1.244 2164 P CA 0.326 63.434 63.100 0.013 0.000 0.793 2164 P CB 1.443 33.134 31.700 -0.015 0.000 0.984 2165 S N -0.520 115.203 115.700 0.037 0.000 2.537 2165 S HA 0.278 4.749 4.470 0.001 0.000 0.301 2165 S C 1.144 175.698 174.600 -0.076 0.000 1.092 2165 S CA -0.722 57.511 58.200 0.055 0.000 1.048 2165 S CB 1.104 64.468 63.200 0.272 0.000 1.053 2165 S HN 0.492 nan 8.310 nan 0.000 0.501 2166 K N 1.587 121.854 120.400 -0.223 0.000 2.365 2166 K HA 0.003 4.324 4.320 0.001 0.000 0.199 2166 K C -0.602 175.742 176.600 -0.427 0.000 1.045 2166 K CA 0.738 56.798 56.287 -0.379 0.000 0.962 2166 K CB -0.340 31.834 32.500 -0.543 0.000 0.759 2166 K HN 0.570 nan 8.250 nan 0.000 0.469 2167 Y N 1.127 121.462 120.300 0.058 0.000 2.334 2167 Y HA 0.193 4.743 4.550 0.001 0.000 0.328 2167 Y C 1.210 177.099 175.900 -0.018 0.000 1.130 2167 Y CA -1.194 56.960 58.100 0.089 0.000 1.163 2167 Y CB 1.760 40.349 38.460 0.215 0.000 1.207 2167 Y HN -0.012 nan 8.280 nan 0.000 0.471 2168 E N 1.137 121.408 120.200 0.117 0.000 2.057 2168 E HA 0.009 4.360 4.350 0.001 0.000 0.190 2168 E C 0.160 176.727 176.600 -0.055 0.000 0.969 2168 E CA 1.007 57.371 56.400 -0.060 0.000 0.812 2168 E CB 0.208 29.908 29.700 -0.001 0.000 0.777 2168 E HN 0.687 nan 8.360 nan 0.000 0.455 2169 T N -2.416 112.257 114.554 0.198 0.000 2.924 2169 T HA 0.815 5.165 4.350 0.001 0.000 0.291 2169 T C 0.034 175.023 174.700 0.482 0.000 1.045 2169 T CA -0.489 61.815 62.100 0.340 0.000 1.015 2169 T CB 1.907 70.893 68.868 0.198 0.000 1.103 2169 T HN 0.219 nan 8.240 nan 0.000 0.496 2170 G N 0.969 110.058 108.800 0.482 0.000 2.633 2170 G HA2 0.557 4.517 3.960 0.001 0.000 0.299 2170 G HA3 0.557 4.517 3.960 0.001 0.000 0.299 2170 G C -1.788 173.058 174.900 -0.090 0.000 1.501 2170 G CA -0.892 44.326 45.100 0.197 0.000 0.887 2170 G HN 1.356 nan 8.290 nan 0.000 0.561 2171 Y N -0.038 119.884 120.300 -0.629 0.000 2.581 2171 Y HA 0.801 5.351 4.550 0.001 0.000 0.337 2171 Y C -1.492 173.944 175.900 -0.774 0.000 1.108 2171 Y CA -1.719 55.953 58.100 -0.713 0.000 1.033 2171 Y CB 1.752 40.054 38.460 -0.263 0.000 1.318 2171 Y HN 0.659 nan 8.280 nan 0.000 0.459 2172 I N 4.014 124.287 120.570 -0.495 0.000 2.355 2172 I HA 0.413 4.584 4.170 0.001 0.000 0.288 2172 I C -1.104 174.925 176.117 -0.147 0.000 0.999 2172 I CA -0.829 60.253 61.300 -0.364 0.000 1.163 2172 I CB 0.920 38.864 38.000 -0.093 0.000 1.316 2172 I HN 0.804 nan 8.210 nan 0.000 0.454 2173 K N 7.806 128.077 120.400 -0.215 0.000 2.263 2173 K HA 0.386 4.707 4.320 0.001 0.000 0.272 2173 K C -1.577 174.752 176.600 -0.453 0.000 1.033 2173 K CA -0.464 55.752 56.287 -0.119 0.000 0.884 2173 K CB 0.778 33.357 32.500 0.133 0.000 1.107 2173 K HN 0.407 nan 8.250 nan 0.000 0.460 2174 F N 4.547 124.186 119.950 -0.519 0.000 2.385 2174 F HA 0.392 4.920 4.527 0.001 0.000 0.336 2174 F C 0.404 175.852 175.800 -0.586 0.000 1.100 2174 F CA -0.649 56.962 58.000 -0.648 0.000 1.116 2174 F CB 1.074 39.434 39.000 -1.067 0.000 1.166 2174 F HN 0.287 nan 8.300 nan 0.000 0.511 2175 I N 4.910 125.381 120.570 -0.165 0.000 2.464 2175 I HA 0.284 4.454 4.170 0.001 0.000 0.277 2175 I C -2.462 173.637 176.117 -0.029 0.000 1.040 2175 I CA -2.021 59.219 61.300 -0.100 0.000 1.153 2175 I CB 1.231 39.187 38.000 -0.074 0.000 1.274 2175 I HN 0.299 nan 8.210 nan 0.000 0.469 2176 P HA 0.133 nan 4.420 nan 0.000 0.273 2176 P C 0.704 178.027 177.300 0.038 0.000 1.250 2176 P CA -0.424 62.715 63.100 0.064 0.000 0.793 2176 P CB 1.054 32.833 31.700 0.132 0.000 1.011 2177 K N 0.840 121.262 120.400 0.037 0.000 1.975 2177 K HA -0.203 4.118 4.320 0.001 0.000 0.225 2177 K C 1.271 177.883 176.600 0.021 0.000 1.050 2177 K CA 2.116 58.416 56.287 0.023 0.000 0.992 2177 K CB -0.233 32.280 32.500 0.022 0.000 0.738 2177 K HN 0.392 nan 8.250 nan 0.000 0.446 2178 N N -0.682 118.034 118.700 0.027 0.000 2.460 2178 N HA 0.006 4.747 4.740 0.001 0.000 0.193 2178 N C 0.319 175.849 175.510 0.033 0.000 1.080 2178 N CA 0.521 53.585 53.050 0.024 0.000 0.869 2178 N CB 0.066 38.564 38.487 0.019 0.000 1.201 2178 N HN 0.159 nan 8.380 nan 0.000 0.457 2179 K N 1.695 122.123 120.400 0.046 0.000 2.229 2179 K HA 0.023 4.343 4.320 0.001 0.000 0.250 2179 K C 0.448 177.092 176.600 0.074 0.000 1.016 2179 K CA -0.077 56.246 56.287 0.060 0.000 0.866 2179 K CB -0.171 32.375 32.500 0.077 0.000 1.028 2179 K HN 0.168 nan 8.250 nan 0.000 0.514 2180 E N 0.346 120.600 120.200 0.089 0.000 2.373 2180 E HA 0.225 4.575 4.350 0.001 0.000 0.267 2180 E C 0.344 177.048 176.600 0.174 0.000 1.032 2180 E CA 0.538 57.000 56.400 0.103 0.000 0.889 2180 E CB 0.638 30.391 29.700 0.088 0.000 0.984 2180 E HN 0.718 nan 8.360 nan 0.000 0.425 2181 S N 3.114 118.889 115.700 0.124 0.000 2.655 2181 S HA 0.702 5.172 4.470 0.001 0.000 0.265 2181 S C -0.253 174.466 174.600 0.198 0.000 1.240 2181 S CA -0.392 57.851 58.200 0.072 0.000 0.986 2181 S CB 0.220 63.413 63.200 -0.011 0.000 0.985 2181 S HN 0.566 nan 8.310 nan 0.000 0.562 2182 F N -2.851 117.127 119.950 0.046 0.000 2.713 2182 F HA 0.802 5.330 4.527 0.001 0.000 0.311 2182 F C -1.427 174.365 175.800 -0.013 0.000 1.141 2182 F CA -1.469 56.496 58.000 -0.058 0.000 0.939 2182 F CB 0.900 39.785 39.000 -0.192 0.000 1.325 2182 F HN 0.882 nan 8.300 nan 0.000 0.453 2183 W N 0.696 121.972 121.300 -0.040 0.000 3.127 2183 W HA 0.762 5.423 4.660 0.001 0.000 0.330 2183 W C -2.789 173.707 176.519 -0.038 0.000 1.187 2183 W CA -1.942 55.336 57.345 -0.111 0.000 1.198 2183 W CB 1.010 30.463 29.460 -0.012 0.000 1.408 2183 W HN 0.631 nan 8.180 nan 0.000 0.529 2184 F N 2.086 122.311 119.950 0.457 0.000 2.482 2184 F HA 0.162 4.690 4.527 0.001 0.000 0.331 2184 F C 0.567 176.605 175.800 0.397 0.000 1.115 2184 F CA -0.923 57.237 58.000 0.268 0.000 0.955 2184 F CB 1.713 40.889 39.000 0.293 0.000 1.136 2184 F HN 0.156 nan 8.300 nan 0.000 0.452 2185 D N 2.979 123.707 120.400 0.546 0.000 2.351 2185 D HA 0.087 4.728 4.640 0.001 0.000 0.251 2185 D C 0.641 177.242 176.300 0.501 0.000 1.137 2185 D CA 0.156 54.437 54.000 0.469 0.000 0.879 2185 D CB 0.749 41.753 40.800 0.340 0.000 1.181 2185 D HN 0.513 nan 8.370 nan 0.000 0.448 2186 F N 2.071 122.138 119.950 0.193 0.000 2.407 2186 F HA -0.011 4.517 4.527 0.001 0.000 0.299 2186 F C 0.659 176.305 175.800 -0.256 0.000 1.097 2186 F CA 0.232 58.165 58.000 -0.112 0.000 1.422 2186 F CB 0.267 38.928 39.000 -0.566 0.000 1.067 2186 F HN 0.211 nan 8.300 nan 0.000 0.539 2187 F N 0.692 120.969 119.950 0.545 0.000 2.495 2187 F HA 0.364 4.891 4.527 0.001 0.000 0.327 2187 F C -2.078 173.974 175.800 0.419 0.000 1.103 2187 F CA -2.873 55.345 58.000 0.364 0.000 0.949 2187 F CB 1.034 40.218 39.000 0.307 0.000 1.142 2187 F HN -0.343 nan 8.300 nan 0.000 0.457 2188 P HA 0.125 nan 4.420 nan 0.000 0.279 2188 P C -0.755 176.515 177.300 -0.050 0.000 1.282 2188 P CA -0.385 62.793 63.100 0.129 0.000 0.788 2188 P CB 0.909 32.216 31.700 -0.655 0.000 1.139 2189 E N 0.114 120.235 120.200 -0.131 0.000 2.392 2189 E HA 0.047 4.398 4.350 0.001 0.000 0.256 2189 E C -1.613 174.987 176.600 0.000 0.000 1.145 2189 E CA -1.370 54.883 56.400 -0.245 0.000 0.929 2189 E CB -0.589 29.041 29.700 -0.117 0.000 0.998 2189 E HN 0.319 nan 8.360 nan 0.000 0.442 2190 P HA -0.198 nan 4.420 nan 0.000 0.217 2190 P C -0.305 177.138 177.300 0.240 0.000 1.162 2190 P CA 1.557 64.721 63.100 0.107 0.000 0.901 2190 P CB 0.247 31.983 31.700 0.059 0.000 0.793 2191 E N -0.466 119.860 120.200 0.209 0.000 2.114 2191 E HA 0.362 4.712 4.350 0.001 0.000 0.266 2191 E C -0.379 176.380 176.600 0.265 0.000 0.896 2191 E CA -0.457 56.061 56.400 0.197 0.000 0.750 2191 E CB 0.845 30.601 29.700 0.093 0.000 1.121 2191 E HN 0.193 nan 8.360 nan 0.000 0.413 2192 F N -0.686 119.299 119.950 0.058 0.000 2.790 2192 F HA 0.761 5.289 4.527 0.001 0.000 0.337 2192 F C -0.519 175.329 175.800 0.081 0.000 1.163 2192 F CA -0.943 57.101 58.000 0.073 0.000 0.997 2192 F CB 1.937 40.997 39.000 0.100 0.000 1.437 2192 F HN -0.008 nan 8.300 nan 0.000 0.512 2193 T N 0.270 114.878 114.554 0.090 0.000 2.916 2193 T HA 0.229 4.579 4.350 0.001 0.000 0.298 2193 T C 0.173 174.972 174.700 0.164 0.000 1.031 2193 T CA -0.411 61.682 62.100 -0.011 0.000 0.993 2193 T CB 2.052 70.925 68.868 0.009 0.000 1.045 2193 T HN 0.798 nan 8.240 nan 0.000 0.454 2194 Q N 1.168 121.025 119.800 0.095 0.000 2.096 2194 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 2194 Q C 2.241 178.112 176.000 -0.215 0.000 0.982 2194 Q CA 1.673 57.523 55.803 0.079 0.000 0.850 2194 Q CB -0.155 28.617 28.738 0.057 0.000 0.901 2194 Q HN 0.637 nan 8.270 nan 0.000 0.422 2195 S N 0.202 115.611 115.700 -0.486 0.000 2.370 2195 S HA -0.165 4.305 4.470 0.001 0.000 0.226 2195 S C 1.783 176.317 174.600 -0.109 0.000 1.033 2195 S CA 1.121 58.955 58.200 -0.611 0.000 1.011 2195 S CB 0.084 63.120 63.200 -0.273 0.000 0.852 2195 S HN 0.181 nan 8.310 nan 0.000 0.457 2196 K N 0.096 120.477 120.400 -0.032 0.000 2.007 2196 K HA -0.047 4.274 4.320 0.001 0.000 0.206 2196 K C 1.924 178.489 176.600 -0.059 0.000 1.047 2196 K CA 1.390 57.666 56.287 -0.018 0.000 0.937 2196 K CB -1.136 31.395 32.500 0.052 0.000 0.718 2196 K HN 0.606 nan 8.250 nan 0.000 0.438 2197 Y N 2.161 122.444 120.300 -0.029 0.000 2.081 2197 Y HA -0.198 4.353 4.550 0.001 0.000 0.280 2197 Y C 1.986 177.771 175.900 -0.191 0.000 1.163 2197 Y CA 1.552 59.628 58.100 -0.041 0.000 1.135 2197 Y CB -0.479 38.029 38.460 0.080 0.000 0.970 2197 Y HN -0.066 nan 8.280 nan 0.000 0.498 2198 L N 0.244 121.437 121.223 -0.050 0.000 2.551 2198 L HA -0.261 4.080 4.340 0.001 0.000 0.230 2198 L C 2.268 178.763 176.870 -0.626 0.000 1.163 2198 L CA 0.795 55.533 54.840 -0.170 0.000 0.826 2198 L CB -0.536 41.681 42.059 0.263 0.000 0.943 2198 L HN 0.461 nan 8.230 nan 0.000 0.452 2199 M N 0.017 119.120 119.600 -0.828 0.000 2.435 2199 M HA -0.184 4.296 4.480 0.001 0.000 0.262 2199 M C 2.072 177.950 176.300 -0.703 0.000 1.065 2199 M CA 1.413 56.121 55.300 -0.988 0.000 1.076 2199 M CB -0.370 31.827 32.600 -0.672 0.000 1.403 2199 M HN 0.384 nan 8.290 nan 0.000 0.454 2200 I N -3.059 117.010 120.570 -0.835 0.000 3.102 2200 I HA -0.228 3.942 4.170 0.001 0.000 0.278 2200 I C 0.854 176.479 176.117 -0.820 0.000 1.316 2200 I CA 1.227 61.970 61.300 -0.928 0.000 1.425 2200 I CB -0.735 36.396 38.000 -1.449 0.000 1.073 2200 I HN 0.188 nan 8.210 nan 0.000 0.503 2201 Y N 0.803 120.889 120.300 -0.357 0.000 2.445 2201 Y HA 0.237 4.788 4.550 0.001 0.000 0.247 2201 Y C 2.271 178.152 175.900 -0.031 0.000 1.129 2201 Y CA -0.669 57.342 58.100 -0.148 0.000 1.251 2201 Y CB -0.372 38.077 38.460 -0.019 0.000 1.176 2201 Y HN 0.081 nan 8.280 nan 0.000 0.522 2202 K N 1.363 121.789 120.400 0.043 0.000 2.074 2202 K HA -0.234 4.086 4.320 0.001 0.000 0.209 2202 K C 1.301 177.953 176.600 0.085 0.000 1.048 2202 K CA 2.282 58.648 56.287 0.132 0.000 0.926 2202 K CB -0.157 32.353 32.500 0.017 0.000 0.713 2202 K HN 0.408 nan 8.250 nan 0.000 0.444 2203 D N -0.189 120.217 120.400 0.010 0.000 2.263 2203 D HA -0.220 4.420 4.640 0.001 0.000 0.208 2203 D C 0.353 176.673 176.300 0.035 0.000 0.971 2203 D CA 1.138 55.138 54.000 0.000 0.000 0.867 2203 D CB -0.527 40.235 40.800 -0.062 0.000 0.929 2203 D HN 0.378 nan 8.370 nan 0.000 0.492 2204 N N -0.333 118.403 118.700 0.061 0.000 2.776 2204 N HA -0.173 4.568 4.740 0.001 0.000 0.249 2204 N C -1.296 174.230 175.510 0.027 0.000 1.111 2204 N CA 0.602 53.690 53.050 0.063 0.000 0.711 2204 N CB -1.070 37.472 38.487 0.092 0.000 1.065 2204 N HN 0.235 nan 8.380 nan 0.000 0.556 2205 E N 0.684 120.871 120.200 -0.023 0.000 2.498 2205 E HA 0.037 4.388 4.350 0.001 0.000 0.252 2205 E C 0.661 177.237 176.600 -0.040 0.000 1.025 2205 E CA 0.715 57.056 56.400 -0.098 0.000 0.938 2205 E CB 0.175 29.677 29.700 -0.330 0.000 0.947 2205 E HN 0.472 nan 8.360 nan 0.000 0.478 2206 T N 1.004 115.553 114.554 -0.009 0.000 2.940 2206 T HA 0.766 5.116 4.350 0.001 0.000 0.288 2206 T C 0.115 174.832 174.700 0.028 0.000 1.033 2206 T CA -0.842 61.261 62.100 0.005 0.000 1.033 2206 T CB 1.060 69.941 68.868 0.021 0.000 1.079 2206 T HN 0.256 nan 8.240 nan 0.000 0.496 2207 L N 0.771 122.009 121.223 0.025 0.000 2.303 2207 L HA 0.570 4.911 4.340 0.001 0.000 0.256 2207 L C -0.722 176.165 176.870 0.028 0.000 1.034 2207 L CA -1.348 53.521 54.840 0.048 0.000 0.832 2207 L CB 1.849 43.949 42.059 0.069 0.000 1.403 2207 L HN 0.639 nan 8.230 nan 0.000 0.419 2208 D N -0.108 120.312 120.400 0.033 0.000 2.352 2208 D HA 0.093 4.733 4.640 0.001 0.000 0.245 2208 D C 1.052 177.361 176.300 0.015 0.000 1.224 2208 D CA -0.013 53.998 54.000 0.018 0.000 0.879 2208 D CB 1.306 42.118 40.800 0.020 0.000 1.057 2208 D HN 0.551 nan 8.370 nan 0.000 0.491 2209 S N 3.054 118.756 115.700 0.003 0.000 2.474 2209 S HA -0.210 4.260 4.470 0.001 0.000 0.235 2209 S C 1.579 176.178 174.600 -0.002 0.000 0.997 2209 S CA 0.708 58.908 58.200 0.001 0.000 0.949 2209 S CB -0.163 63.029 63.200 -0.015 0.000 0.766 2209 S HN 0.511 nan 8.310 nan 0.000 0.517 2210 N N 1.973 120.671 118.700 -0.002 0.000 2.300 2210 N HA -0.061 4.679 4.740 0.001 0.000 0.179 2210 N C 1.541 177.048 175.510 -0.006 0.000 1.016 2210 N CA 1.786 54.833 53.050 -0.005 0.000 0.876 2210 N CB -0.208 38.277 38.487 -0.003 0.000 0.979 2210 N HN 0.655 nan 8.380 nan 0.000 0.432 2211 T N -4.118 110.436 114.554 -0.000 0.000 3.040 2211 T HA 0.352 4.702 4.350 0.001 0.000 0.266 2211 T C 0.275 174.975 174.700 -0.001 0.000 1.005 2211 T CA -0.558 61.541 62.100 -0.002 0.000 0.906 2211 T CB -0.113 68.757 68.868 0.002 0.000 1.082 2211 T HN -0.122 nan 8.240 nan 0.000 0.531 2212 S N 2.203 117.909 115.700 0.009 0.000 2.584 2212 S HA 0.449 4.919 4.470 0.001 0.000 0.273 2212 S C -0.152 174.444 174.600 -0.008 0.000 1.311 2212 S CA -0.684 57.527 58.200 0.019 0.000 1.034 2212 S CB 1.086 64.323 63.200 0.062 0.000 0.939 2212 S HN 0.526 nan 8.310 nan 0.000 0.513 2213 Q N 1.038 120.821 119.800 -0.029 0.000 2.297 2213 Q HA 0.703 5.043 4.340 0.001 0.000 0.269 2213 Q C -0.892 175.025 176.000 -0.139 0.000 1.051 2213 Q CA -0.601 55.150 55.803 -0.087 0.000 0.869 2213 Q CB 1.734 30.415 28.738 -0.094 0.000 1.346 2213 Q HN 0.538 nan 8.270 nan 0.000 0.457 2214 I N 0.999 121.430 120.570 -0.233 0.000 2.569 2214 I HA 0.350 4.520 4.170 0.001 0.000 0.290 2214 I C -1.015 174.859 176.117 -0.404 0.000 1.088 2214 I CA -0.577 60.489 61.300 -0.391 0.000 1.047 2214 I CB 2.163 39.923 38.000 -0.400 0.000 1.237 2214 I HN 0.575 nan 8.210 nan 0.000 0.421 2215 E N 5.569 125.500 120.200 -0.448 0.000 2.275 2215 E HA 0.562 4.912 4.350 0.001 0.000 0.270 2215 E C -1.462 174.772 176.600 -0.610 0.000 0.882 2215 E CA -0.758 55.348 56.400 -0.489 0.000 0.758 2215 E CB 3.460 32.949 29.700 -0.351 0.000 1.195 2215 E HN 0.169 nan 8.360 nan 0.000 0.419 2216 V N 3.201 122.682 119.914 -0.722 0.000 2.513 2216 V HA 0.399 4.519 4.120 0.001 0.000 0.299 2216 V C -1.197 174.326 176.094 -0.951 0.000 1.035 2216 V CA -0.680 61.211 62.300 -0.681 0.000 0.889 2216 V CB 0.756 32.378 31.823 -0.335 0.000 0.988 2216 V HN 0.578 nan 8.190 nan 0.000 0.440 2217 Y N 4.794 124.638 120.300 -0.761 0.000 2.409 2217 Y HA 0.802 5.352 4.550 0.001 0.000 0.343 2217 Y C -0.116 175.527 175.900 -0.427 0.000 0.973 2217 Y CA -0.750 56.980 58.100 -0.617 0.000 1.064 2217 Y CB 1.846 39.797 38.460 -0.849 0.000 1.207 2217 Y HN 0.379 nan 8.280 nan 0.000 0.452 2218 L N 1.947 123.099 121.223 -0.119 0.000 2.465 2218 L HA 0.747 5.087 4.340 0.001 0.000 0.257 2218 L C -0.973 175.924 176.870 0.046 0.000 0.988 2218 L CA -0.958 53.837 54.840 -0.074 0.000 0.827 2218 L CB 3.033 44.899 42.059 -0.321 0.000 1.397 2218 L HN 0.710 nan 8.230 nan 0.000 0.410 2219 T N -2.440 112.202 114.554 0.146 0.000 2.937 2219 T HA 0.415 4.765 4.350 0.001 0.000 0.297 2219 T C -0.321 174.525 174.700 0.243 0.000 0.991 2219 T CA -0.665 61.529 62.100 0.158 0.000 0.990 2219 T CB 1.482 70.418 68.868 0.113 0.000 0.991 2219 T HN 0.649 nan 8.240 nan 0.000 0.440 2220 T N 1.255 115.950 114.554 0.236 0.000 2.907 2220 T HA 0.390 4.740 4.350 0.001 0.000 0.298 2220 T C 0.367 175.106 174.700 0.065 0.000 1.017 2220 T CA -0.678 61.529 62.100 0.179 0.000 1.118 2220 T CB 0.811 69.737 68.868 0.097 0.000 0.948 2220 T HN 0.884 nan 8.240 nan 0.000 0.531 2221 K N 0.000 120.405 120.400 0.009 0.000 2.780 2221 K HA 0.000 4.320 4.320 0.001 0.000 0.191 2221 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 2221 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 2221 K HN 0.000 nan 8.250 nan 0.000 0.543