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 2a2i_1_B DATA FIRST_RESID 2003 DATA SEQUENCE KFLVIAGPCA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGX XXXXXXGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DASTQLPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2003 K HA 0.000 nan 4.320 nan 0.000 0.191 2003 K C 0.000 176.692 176.600 0.153 0.000 0.988 2003 K CA 0.000 56.367 56.287 0.133 0.000 0.838 2003 K CB 0.000 32.575 32.500 0.125 0.000 1.064 2004 F N 1.814 121.779 119.950 0.025 0.000 2.578 2004 F HA 0.182 4.709 4.527 0.001 0.000 0.381 2004 F C -0.090 175.673 175.800 -0.062 0.000 1.069 2004 F CA -0.431 57.568 58.000 -0.002 0.000 1.231 2004 F CB 0.487 39.480 39.000 -0.013 0.000 1.086 2004 F HN 0.422 nan 8.300 nan 0.000 0.564 2005 L N 6.831 127.676 121.223 -0.630 0.000 2.312 2005 L HA 0.525 4.865 4.340 0.001 0.000 0.281 2005 L C -1.083 175.377 176.870 -0.684 0.000 1.070 2005 L CA -0.280 54.249 54.840 -0.518 0.000 0.805 2005 L CB 1.400 43.236 42.059 -0.371 0.000 1.174 2005 L HN 0.389 nan 8.230 nan 0.000 0.434 2006 V N 6.705 126.313 119.914 -0.510 0.000 2.419 2006 V HA 0.402 4.523 4.120 0.001 0.000 0.287 2006 V C -0.207 175.693 176.094 -0.323 0.000 1.017 2006 V CA -0.437 61.584 62.300 -0.464 0.000 0.844 2006 V CB 1.423 32.832 31.823 -0.689 0.000 1.011 2006 V HN 0.547 nan 8.190 nan 0.000 0.429 2007 I N 4.496 124.903 120.570 -0.272 0.000 2.321 2007 I HA 0.818 4.989 4.170 0.001 0.000 0.291 2007 I C 0.372 176.242 176.117 -0.411 0.000 0.998 2007 I CA -0.094 61.031 61.300 -0.292 0.000 1.227 2007 I CB 1.513 39.346 38.000 -0.280 0.000 1.368 2007 I HN 0.691 nan 8.210 nan 0.000 0.466 2008 A N 4.555 127.165 122.820 -0.350 0.000 2.594 2008 A HA 1.014 5.335 4.320 0.001 0.000 0.291 2008 A C -0.400 176.882 177.584 -0.504 0.000 1.105 2008 A CA -0.249 51.558 52.037 -0.383 0.000 0.694 2008 A CB 2.003 20.906 19.000 -0.163 0.000 1.291 2008 A HN 0.944 nan 8.150 nan 0.000 0.410 2009 G N -0.386 108.113 108.800 -0.502 0.000 2.356 2009 G HA2 0.484 4.444 3.960 0.001 0.000 0.300 2009 G HA3 0.484 4.444 3.960 0.001 0.000 0.300 2009 G C -3.575 171.096 174.900 -0.381 0.000 1.331 2009 G CA -0.207 44.489 45.100 -0.674 0.000 0.905 2009 G HN 0.744 nan 8.290 nan 0.000 0.587 2010 P HA 0.247 nan 4.420 nan 0.000 0.275 2010 P C 1.350 178.638 177.300 -0.020 0.000 1.227 2010 P CA 0.038 63.103 63.100 -0.058 0.000 0.781 2010 P CB 1.645 33.351 31.700 0.010 0.000 0.906 2011 C N 3.446 122.777 119.300 0.052 0.000 2.367 2011 C HA -0.042 4.419 4.460 0.001 0.000 0.276 2011 C C 1.304 176.373 174.990 0.131 0.000 1.195 2011 C CA 1.776 60.852 59.018 0.097 0.000 1.756 2011 C CB -1.375 26.439 27.740 0.122 0.000 2.046 2011 C HN 0.699 nan 8.230 nan 0.000 0.453 2012 A N -0.505 122.427 122.820 0.188 0.000 2.337 2012 A HA 0.701 5.021 4.320 0.001 0.000 0.331 2012 A C -0.303 177.464 177.584 0.305 0.000 1.137 2012 A CA -0.593 51.606 52.037 0.270 0.000 0.807 2012 A CB 0.424 19.681 19.000 0.428 0.000 1.250 2012 A HN 0.476 nan 8.150 nan 0.000 0.468 2013 I N 2.417 123.206 120.570 0.364 0.000 2.270 2013 I HA 0.023 4.194 4.170 0.001 0.000 0.300 2013 I C 0.799 177.220 176.117 0.507 0.000 1.186 2013 I CA 0.253 61.792 61.300 0.398 0.000 1.431 2013 I CB -0.204 38.055 38.000 0.432 0.000 1.485 2013 I HN 0.840 nan 8.210 nan 0.000 0.650 2014 E N 3.076 123.496 120.200 0.366 0.000 2.268 2014 E HA -0.075 4.276 4.350 0.001 0.000 0.195 2014 E C 0.312 177.085 176.600 0.289 0.000 0.995 2014 E CA 0.469 57.039 56.400 0.283 0.000 0.836 2014 E CB 0.084 29.822 29.700 0.064 0.000 0.763 2014 E HN 0.715 nan 8.360 nan 0.000 0.491 2015 S N -0.854 115.007 115.700 0.268 0.000 2.715 2015 S HA -0.001 4.470 4.470 0.001 0.000 0.290 2015 S C 0.323 175.054 174.600 0.220 0.000 1.008 2015 S CA -0.647 57.690 58.200 0.228 0.000 0.850 2015 S CB 0.842 64.107 63.200 0.109 0.000 1.059 2015 S HN 0.214 nan 8.310 nan 0.000 0.455 2016 E N 1.262 121.575 120.200 0.189 0.000 2.160 2016 E HA -0.229 4.122 4.350 0.001 0.000 0.195 2016 E C 1.449 178.078 176.600 0.049 0.000 0.991 2016 E CA 1.295 57.717 56.400 0.037 0.000 0.810 2016 E CB -0.234 29.399 29.700 -0.111 0.000 0.742 2016 E HN 0.785 nan 8.360 nan 0.000 0.466 2017 E N 0.859 121.096 120.200 0.062 0.000 2.023 2017 E HA -0.254 4.097 4.350 0.001 0.000 0.196 2017 E C 2.165 178.793 176.600 0.046 0.000 1.003 2017 E CA 1.390 57.817 56.400 0.045 0.000 0.809 2017 E CB -0.153 29.572 29.700 0.042 0.000 0.755 2017 E HN 0.353 nan 8.360 nan 0.000 0.449 2018 L N 1.189 122.442 121.223 0.051 0.000 2.043 2018 L HA -0.200 4.141 4.340 0.001 0.000 0.212 2018 L C 2.249 179.156 176.870 0.063 0.000 1.075 2018 L CA 1.666 56.517 54.840 0.020 0.000 0.752 2018 L CB -0.473 41.590 42.059 0.007 0.000 0.891 2018 L HN 0.262 nan 8.230 nan 0.000 0.432 2019 L N -1.293 120.007 121.223 0.129 0.000 2.131 2019 L HA -0.229 4.112 4.340 0.001 0.000 0.210 2019 L C 2.532 179.456 176.870 0.091 0.000 1.092 2019 L CA 1.198 56.167 54.840 0.216 0.000 0.759 2019 L CB -0.676 41.498 42.059 0.192 0.000 0.903 2019 L HN 0.355 nan 8.230 nan 0.000 0.435 2020 L N -0.172 121.096 121.223 0.075 0.000 2.109 2020 L HA -0.177 4.164 4.340 0.001 0.000 0.207 2020 L C 2.710 179.650 176.870 0.117 0.000 1.086 2020 L CA 1.099 56.028 54.840 0.148 0.000 0.760 2020 L CB -0.424 41.700 42.059 0.109 0.000 0.910 2020 L HN 0.254 nan 8.230 nan 0.000 0.437 2021 K N 0.335 120.765 120.400 0.051 0.000 2.025 2021 K HA -0.134 4.186 4.320 0.001 0.000 0.207 2021 K C 2.006 178.583 176.600 -0.037 0.000 1.049 2021 K CA 1.358 57.648 56.287 0.005 0.000 0.933 2021 K CB 0.052 32.545 32.500 -0.012 0.000 0.714 2021 K HN 0.050 nan 8.250 nan 0.000 0.438 2022 V N 0.834 120.753 119.914 0.008 0.000 2.407 2022 V HA -0.155 3.966 4.120 0.001 0.000 0.248 2022 V C 2.411 178.524 176.094 0.031 0.000 1.055 2022 V CA 2.054 64.382 62.300 0.046 0.000 1.049 2022 V CB -0.874 31.032 31.823 0.140 0.000 0.662 2022 V HN 0.613 nan 8.190 nan 0.000 0.455 2023 G N -0.733 108.035 108.800 -0.054 0.000 2.432 2023 G HA2 -0.280 3.680 3.960 0.001 0.000 0.219 2023 G HA3 -0.280 3.680 3.960 0.001 0.000 0.219 2023 G C 1.525 175.773 174.900 -1.088 0.000 1.135 2023 G CA 0.927 45.743 45.100 -0.473 0.000 0.767 2023 G HN 0.578 nan 8.290 nan 0.000 0.550 2024 E N 0.131 119.780 120.200 -0.918 0.000 2.047 2024 E HA -0.155 4.196 4.350 0.001 0.000 0.191 2024 E C 2.309 178.641 176.600 -0.446 0.000 0.987 2024 E CA 1.262 57.175 56.400 -0.812 0.000 0.799 2024 E CB -0.077 29.474 29.700 -0.247 0.000 0.752 2024 E HN 0.392 nan 8.360 nan 0.000 0.449 2025 E N 0.827 120.863 120.200 -0.273 0.000 2.106 2025 E HA -0.132 4.219 4.350 0.001 0.000 0.192 2025 E C 1.901 178.380 176.600 -0.202 0.000 0.984 2025 E CA 1.116 57.412 56.400 -0.174 0.000 0.806 2025 E CB -0.238 29.404 29.700 -0.098 0.000 0.750 2025 E HN 0.383 nan 8.360 nan 0.000 0.458 2026 I N 0.108 120.546 120.570 -0.221 0.000 2.439 2026 I HA -0.187 3.983 4.170 0.001 0.000 0.251 2026 I C 2.154 178.033 176.117 -0.396 0.000 1.139 2026 I CA 0.875 62.032 61.300 -0.239 0.000 1.438 2026 I CB -0.185 37.796 38.000 -0.031 0.000 1.085 2026 I HN 0.074 nan 8.210 nan 0.000 0.427 2027 K N 1.598 121.757 120.400 -0.402 0.000 2.025 2027 K HA -0.179 4.142 4.320 0.001 0.000 0.207 2027 K C 2.183 178.623 176.600 -0.267 0.000 1.049 2027 K CA 1.464 57.553 56.287 -0.330 0.000 0.933 2027 K CB -0.314 31.966 32.500 -0.367 0.000 0.714 2027 K HN 0.050 nan 8.250 nan 0.000 0.438 2028 R N -0.206 120.149 120.500 -0.241 0.000 2.094 2028 R HA -0.138 4.202 4.340 0.001 0.000 0.239 2028 R C 1.954 178.147 176.300 -0.179 0.000 1.137 2028 R CA 1.792 57.792 56.100 -0.166 0.000 0.943 2028 R CB -0.435 29.788 30.300 -0.127 0.000 0.850 2028 R HN 0.146 nan 8.270 nan 0.000 0.433 2029 L N 0.583 121.676 121.223 -0.217 0.000 2.079 2029 L HA -0.141 4.199 4.340 0.001 0.000 0.210 2029 L C 2.542 179.230 176.870 -0.302 0.000 1.081 2029 L CA 1.819 56.582 54.840 -0.128 0.000 0.752 2029 L CB -1.041 40.945 42.059 -0.122 0.000 0.896 2029 L HN 0.224 nan 8.230 nan 0.000 0.433 2030 S N -0.954 114.341 115.700 -0.675 0.000 2.383 2030 S HA -0.175 4.296 4.470 0.001 0.000 0.229 2030 S C 1.909 176.457 174.600 -0.087 0.000 1.030 2030 S CA 1.176 59.082 58.200 -0.491 0.000 1.002 2030 S CB -0.062 62.920 63.200 -0.363 0.000 0.829 2030 S HN 0.434 nan 8.310 nan 0.000 0.467 2031 E N 0.867 121.000 120.200 -0.112 0.000 2.216 2031 E HA -0.020 4.331 4.350 0.001 0.000 0.192 2031 E C 1.952 178.501 176.600 -0.086 0.000 0.988 2031 E CA 0.684 57.046 56.400 -0.063 0.000 0.834 2031 E CB -0.221 29.437 29.700 -0.070 0.000 0.772 2031 E HN 0.626 nan 8.360 nan 0.000 0.479 2032 K N -0.304 120.002 120.400 -0.157 0.000 2.186 2032 K HA 0.001 4.321 4.320 0.001 0.000 0.202 2032 K C 0.022 176.334 176.600 -0.480 0.000 1.052 2032 K CA 0.466 56.535 56.287 -0.363 0.000 0.965 2032 K CB 0.201 32.375 32.500 -0.542 0.000 0.746 2032 K HN -0.075 nan 8.250 nan 0.000 0.457 2033 F N 1.628 121.650 119.950 0.121 0.000 2.371 2033 F HA 0.315 4.842 4.527 0.001 0.000 0.343 2033 F C 0.521 176.456 175.800 0.224 0.000 1.150 2033 F CA -0.879 57.242 58.000 0.202 0.000 1.220 2033 F CB 1.335 40.533 39.000 0.331 0.000 1.475 2033 F HN -0.240 nan 8.300 nan 0.000 0.521 2034 K N 0.447 120.987 120.400 0.233 0.000 2.442 2034 K HA -0.148 4.173 4.320 0.001 0.000 0.198 2034 K C 1.552 178.271 176.600 0.198 0.000 1.044 2034 K CA 0.746 57.147 56.287 0.189 0.000 0.948 2034 K CB 0.138 32.701 32.500 0.105 0.000 0.762 2034 K HN 0.431 nan 8.250 nan 0.000 0.472 2035 E N 0.350 120.683 120.200 0.222 0.000 2.502 2035 E HA 0.004 4.355 4.350 0.001 0.000 0.194 2035 E C -0.450 176.267 176.600 0.195 0.000 1.062 2035 E CA 0.058 56.567 56.400 0.182 0.000 0.867 2035 E CB 0.424 30.222 29.700 0.164 0.000 0.888 2035 E HN -0.154 nan 8.360 nan 0.000 0.510 2036 V N 1.089 121.147 119.914 0.240 0.000 2.513 2036 V HA 0.265 4.386 4.120 0.001 0.000 0.299 2036 V C -0.228 175.944 176.094 0.131 0.000 1.035 2036 V CA -0.916 61.465 62.300 0.134 0.000 0.889 2036 V CB 1.792 33.595 31.823 -0.033 0.000 0.988 2036 V HN 0.021 nan 8.190 nan 0.000 0.440 2037 E N 3.505 123.713 120.200 0.014 0.000 2.046 2037 E HA 0.378 4.729 4.350 0.001 0.000 0.279 2037 E C -1.347 175.231 176.600 -0.038 0.000 0.989 2037 E CA -0.447 55.990 56.400 0.061 0.000 0.798 2037 E CB 0.510 30.232 29.700 0.036 0.000 1.086 2037 E HN 0.496 nan 8.360 nan 0.000 0.399 2038 F N 2.820 122.790 119.950 0.034 0.000 2.375 2038 F HA 0.306 4.833 4.527 0.001 0.000 0.333 2038 F C 0.114 175.918 175.800 0.007 0.000 1.104 2038 F CA -0.468 57.538 58.000 0.012 0.000 1.149 2038 F CB 1.362 40.384 39.000 0.038 0.000 1.190 2038 F HN 0.121 nan 8.300 nan 0.000 0.533 2039 V N 3.953 123.952 119.914 0.142 0.000 2.569 2039 V HA 0.225 4.346 4.120 0.001 0.000 0.301 2039 V C -0.896 175.254 176.094 0.093 0.000 1.044 2039 V CA -1.032 61.321 62.300 0.089 0.000 0.874 2039 V CB 1.686 33.493 31.823 -0.028 0.000 1.002 2039 V HN 0.538 nan 8.190 nan 0.000 0.424 2040 F N 5.674 125.630 119.950 0.010 0.000 2.438 2040 F HA 0.563 5.091 4.527 0.001 0.000 0.356 2040 F C 0.247 176.027 175.800 -0.033 0.000 1.099 2040 F CA 0.235 58.228 58.000 -0.013 0.000 1.185 2040 F CB 0.560 39.567 39.000 0.013 0.000 1.115 2040 F HN 0.402 nan 8.300 nan 0.000 0.526 2041 K N 4.585 124.626 120.400 -0.599 0.000 2.316 2041 K HA 0.634 4.955 4.320 0.001 0.000 0.251 2041 K C -1.644 174.697 176.600 -0.432 0.000 0.934 2041 K CA -0.471 55.592 56.287 -0.373 0.000 0.802 2041 K CB 1.886 34.161 32.500 -0.374 0.000 1.171 2041 K HN 0.684 nan 8.250 nan 0.000 0.426 2042 S N 1.064 116.702 115.700 -0.103 0.000 2.578 2042 S HA 0.304 4.774 4.470 0.001 0.000 0.285 2042 S C -1.751 172.913 174.600 0.107 0.000 1.126 2042 S CA -0.541 57.665 58.200 0.009 0.000 0.878 2042 S CB 1.006 64.273 63.200 0.111 0.000 1.091 2042 S HN 0.516 nan 8.310 nan 0.000 0.450 2043 S N 3.172 118.929 115.700 0.096 0.000 2.525 2043 S HA 0.399 4.870 4.470 0.001 0.000 0.278 2043 S C 0.774 175.435 174.600 0.102 0.000 1.234 2043 S CA -0.596 57.619 58.200 0.025 0.000 1.058 2043 S CB 0.363 63.547 63.200 -0.026 0.000 0.983 2043 S HN 0.681 nan 8.310 nan 0.000 0.495 2044 F N 0.398 120.449 119.950 0.169 0.000 2.710 2044 F HA 0.450 4.978 4.527 0.001 0.000 0.298 2044 F C 0.389 176.260 175.800 0.118 0.000 1.137 2044 F CA -0.374 57.732 58.000 0.177 0.000 1.444 2044 F CB -0.019 39.078 39.000 0.162 0.000 1.111 2044 F HN 0.451 nan 8.300 nan 0.000 0.580 2045 D N 0.272 120.504 120.400 -0.281 0.000 2.931 2045 D HA 0.209 4.850 4.640 0.001 0.000 0.215 2045 D C -1.488 174.603 176.300 -0.348 0.000 1.297 2045 D CA -0.602 53.242 54.000 -0.260 0.000 0.892 2045 D CB 1.212 41.895 40.800 -0.194 0.000 1.642 2045 D HN -0.174 nan 8.370 nan 0.000 0.560 2046 K N 3.025 123.262 120.400 -0.272 0.000 2.231 2046 K HA 0.515 4.836 4.320 0.001 0.000 0.255 2046 K C 0.450 176.883 176.600 -0.278 0.000 1.108 2046 K CA -0.335 55.827 56.287 -0.209 0.000 0.997 2046 K CB 0.863 33.308 32.500 -0.092 0.000 1.549 2046 K HN 0.457 nan 8.250 nan 0.000 0.419 2047 A N 2.623 125.159 122.820 -0.473 0.000 2.235 2047 A HA -0.087 4.234 4.320 0.001 0.000 0.208 2047 A C 0.951 178.436 177.584 -0.166 0.000 1.172 2047 A CA 0.613 52.405 52.037 -0.409 0.000 0.786 2047 A CB -0.635 17.913 19.000 -0.753 0.000 0.804 2047 A HN 0.811 nan 8.150 nan 0.000 0.479 2048 N N -1.435 117.212 118.700 -0.089 0.000 2.433 2048 N HA 0.130 4.870 4.740 0.001 0.000 0.270 2048 N C -0.339 175.204 175.510 0.057 0.000 1.354 2048 N CA -0.747 52.328 53.050 0.040 0.000 0.889 2048 N CB 0.511 39.090 38.487 0.152 0.000 1.285 2048 N HN -0.070 nan 8.380 nan 0.000 0.503 2049 R N 0.579 121.082 120.500 0.005 0.000 2.734 2049 R HA 0.104 4.445 4.340 0.001 0.000 0.266 2049 R C 0.945 177.265 176.300 0.034 0.000 1.044 2049 R CA 0.039 56.153 56.100 0.024 0.000 1.128 2049 R CB 0.602 30.906 30.300 0.006 0.000 1.010 2049 R HN 0.209 nan 8.270 nan 0.000 0.461 2050 S N 0.401 116.128 115.700 0.045 0.000 2.368 2050 S HA -0.096 4.375 4.470 0.001 0.000 0.224 2050 S C 1.050 175.649 174.600 -0.002 0.000 1.029 2050 S CA 1.008 59.227 58.200 0.032 0.000 0.988 2050 S CB 0.029 63.253 63.200 0.041 0.000 0.838 2050 S HN 0.640 nan 8.310 nan 0.000 0.462 2051 S N 0.147 115.846 115.700 -0.002 0.000 2.541 2051 S HA 0.369 4.840 4.470 0.001 0.000 0.283 2051 S C 0.747 175.305 174.600 -0.070 0.000 1.196 2051 S CA -0.701 57.477 58.200 -0.036 0.000 1.062 2051 S CB 0.931 64.135 63.200 0.007 0.000 1.009 2051 S HN 0.182 nan 8.310 nan 0.000 0.502 2052 I N 4.096 124.560 120.570 -0.176 0.000 2.614 2052 I HA -0.006 4.165 4.170 0.001 0.000 0.258 2052 I C 1.326 177.364 176.117 -0.132 0.000 1.189 2052 I CA 1.730 62.912 61.300 -0.196 0.000 1.462 2052 I CB -0.318 37.502 38.000 -0.300 0.000 1.092 2052 I HN 0.854 nan 8.210 nan 0.000 0.442 2053 H N -1.118 117.956 119.070 0.006 0.000 2.526 2053 H HA 0.298 4.854 4.556 0.001 0.000 0.274 2053 H C 0.915 176.260 175.328 0.029 0.000 0.999 2053 H CA -0.299 55.757 56.048 0.014 0.000 1.157 2053 H CB 0.153 29.924 29.762 0.015 0.000 1.407 2053 H HN 0.182 nan 8.280 nan 0.000 0.568 2054 S N 0.455 116.226 115.700 0.118 0.000 2.652 2054 S HA 0.111 4.581 4.470 0.001 0.000 0.270 2054 S C -0.327 174.343 174.600 0.117 0.000 1.243 2054 S CA -0.805 57.465 58.200 0.116 0.000 0.999 2054 S CB 0.803 64.055 63.200 0.086 0.000 0.973 2054 S HN 0.240 nan 8.310 nan 0.000 0.544 2055 F N 1.898 121.851 119.950 0.006 0.000 2.543 2055 F HA 0.208 4.736 4.527 0.001 0.000 0.375 2055 F C 1.263 177.048 175.800 -0.025 0.000 1.075 2055 F CA 0.258 58.248 58.000 -0.016 0.000 1.225 2055 F CB 0.387 39.380 39.000 -0.011 0.000 1.099 2055 F HN 0.553 nan 8.300 nan 0.000 0.561 2056 R N 3.190 123.183 120.500 -0.846 0.000 2.140 2056 R HA 0.473 4.813 4.340 0.001 0.000 0.200 2056 R C 0.563 176.281 176.300 -0.969 0.000 1.069 2056 R CA 0.215 55.913 56.100 -0.671 0.000 1.088 2056 R CB 0.219 30.294 30.300 -0.375 0.000 1.012 2056 R HN 0.892 nan 8.270 nan 0.000 0.500 2057 G N -0.811 107.165 108.800 -1.373 0.000 2.362 2057 G HA2 -0.061 3.900 3.960 0.001 0.000 0.288 2057 G HA3 -0.061 3.900 3.960 0.001 0.000 0.288 2057 G C -1.150 173.459 174.900 -0.486 0.000 1.305 2057 G CA -0.827 43.788 45.100 -0.807 0.000 0.910 2057 G HN 0.287 nan 8.290 nan 0.000 0.518 2058 H N 0.107 119.186 119.070 0.016 0.000 2.542 2058 H HA 0.515 5.072 4.556 0.001 0.000 0.283 2058 H C 1.147 176.522 175.328 0.078 0.000 1.059 2058 H CA 1.108 57.137 56.048 -0.031 0.000 1.162 2058 H CB 0.680 30.242 29.762 -0.333 0.000 1.539 2058 H HN 1.728 nan 8.280 nan 0.000 0.543 2059 G N 0.083 109.018 108.800 0.226 0.000 2.619 2059 G HA2 -0.216 3.745 3.960 0.001 0.000 0.686 2059 G HA3 -0.216 3.745 3.960 0.001 0.000 0.686 2059 G C 0.176 175.244 174.900 0.281 0.000 1.256 2059 G CA -0.312 44.937 45.100 0.249 0.000 0.826 2059 G HN 0.189 nan 8.290 nan 0.000 0.619 2060 L N 0.390 121.692 121.223 0.132 0.000 2.046 2060 L HA 0.111 4.452 4.340 0.001 0.000 0.208 2060 L C 2.462 179.231 176.870 -0.168 0.000 1.077 2060 L CA 3.081 57.726 54.840 -0.326 0.000 0.747 2060 L CB -0.751 41.062 42.059 -0.410 0.000 0.896 2060 L HN 0.810 nan 8.230 nan 0.000 0.432 2061 E N -1.607 118.600 120.200 0.013 0.000 2.028 2061 E HA -0.286 4.065 4.350 0.001 0.000 0.191 2061 E C 2.131 178.780 176.600 0.081 0.000 0.988 2061 E CA 1.635 58.057 56.400 0.037 0.000 0.799 2061 E CB -0.424 29.321 29.700 0.074 0.000 0.755 2061 E HN 0.607 nan 8.360 nan 0.000 0.447 2062 Y N 1.017 121.349 120.300 0.053 0.000 2.207 2062 Y HA -0.196 4.355 4.550 0.001 0.000 0.287 2062 Y C 2.147 178.099 175.900 0.086 0.000 1.156 2062 Y CA 1.817 59.960 58.100 0.072 0.000 1.182 2062 Y CB -0.475 38.057 38.460 0.119 0.000 0.979 2062 Y HN 0.014 nan 8.280 nan 0.000 0.521 2063 G N -0.679 108.286 108.800 0.275 0.000 2.414 2063 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 2063 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 2063 G C 1.665 176.612 174.900 0.077 0.000 1.188 2063 G CA 1.224 46.472 45.100 0.247 0.000 0.783 2063 G HN 0.335 nan 8.290 nan 0.000 0.537 2064 V N 1.015 120.918 119.914 -0.018 0.000 2.490 2064 V HA -0.167 3.953 4.120 0.001 0.000 0.250 2064 V C 2.665 178.729 176.094 -0.051 0.000 1.061 2064 V CA 2.241 64.515 62.300 -0.044 0.000 1.064 2064 V CB -0.345 31.421 31.823 -0.096 0.000 0.670 2064 V HN 0.472 nan 8.190 nan 0.000 0.461 2065 K N 0.509 120.855 120.400 -0.091 0.000 2.001 2065 K HA -0.158 4.163 4.320 0.001 0.000 0.208 2065 K C 2.244 178.747 176.600 -0.162 0.000 1.048 2065 K CA 1.581 57.788 56.287 -0.133 0.000 0.932 2065 K CB -0.366 32.025 32.500 -0.182 0.000 0.715 2065 K HN 0.385 nan 8.250 nan 0.000 0.437 2066 A N 1.580 124.262 122.820 -0.229 0.000 1.908 2066 A HA -0.133 4.188 4.320 0.001 0.000 0.218 2066 A C 2.162 179.699 177.584 -0.080 0.000 1.181 2066 A CA 1.403 53.328 52.037 -0.187 0.000 0.627 2066 A CB -0.680 18.206 19.000 -0.189 0.000 0.818 2066 A HN 0.367 nan 8.150 nan 0.000 0.445 2067 L N -1.558 119.658 121.223 -0.012 0.000 2.131 2067 L HA -0.148 4.193 4.340 0.001 0.000 0.210 2067 L C 2.795 179.648 176.870 -0.028 0.000 1.092 2067 L CA 1.390 56.247 54.840 0.027 0.000 0.759 2067 L CB -0.394 41.729 42.059 0.105 0.000 0.903 2067 L HN 0.393 nan 8.230 nan 0.000 0.435 2068 R N 0.286 120.757 120.500 -0.048 0.000 2.090 2068 R HA -0.184 4.157 4.340 0.001 0.000 0.228 2068 R C 2.317 178.563 176.300 -0.090 0.000 1.110 2068 R CA 1.158 57.223 56.100 -0.057 0.000 0.973 2068 R CB 0.014 30.279 30.300 -0.058 0.000 0.869 2068 R HN 0.004 nan 8.270 nan 0.000 0.440 2069 K N 0.037 120.369 120.400 -0.114 0.000 2.097 2069 K HA -0.085 4.236 4.320 0.001 0.000 0.206 2069 K C 1.610 178.101 176.600 -0.182 0.000 1.049 2069 K CA 1.398 57.597 56.287 -0.148 0.000 0.933 2069 K CB -0.186 32.226 32.500 -0.147 0.000 0.717 2069 K HN 0.014 nan 8.250 nan 0.000 0.442 2070 V N 0.867 120.683 119.914 -0.162 0.000 2.379 2070 V HA -0.148 3.972 4.120 0.001 0.000 0.245 2070 V C 2.411 178.449 176.094 -0.093 0.000 1.044 2070 V CA 1.968 64.172 62.300 -0.160 0.000 1.036 2070 V CB -0.457 31.111 31.823 -0.425 0.000 0.664 2070 V HN 0.423 nan 8.190 nan 0.000 0.453 2071 K N 0.152 120.504 120.400 -0.081 0.000 2.148 2071 K HA -0.200 4.121 4.320 0.001 0.000 0.204 2071 K C 2.008 178.576 176.600 -0.052 0.000 1.050 2071 K CA 1.728 57.996 56.287 -0.032 0.000 0.942 2071 K CB -0.012 32.481 32.500 -0.012 0.000 0.724 2071 K HN 0.601 nan 8.250 nan 0.000 0.446 2072 E N 0.250 120.391 120.200 -0.098 0.000 2.051 2072 E HA -0.164 4.187 4.350 0.001 0.000 0.189 2072 E C 1.945 178.434 176.600 -0.184 0.000 0.979 2072 E CA 0.938 57.268 56.400 -0.116 0.000 0.803 2072 E CB 0.026 29.656 29.700 -0.116 0.000 0.761 2072 E HN 0.373 nan 8.360 nan 0.000 0.451 2073 E N -0.376 119.632 120.200 -0.319 0.000 2.204 2073 E HA -0.131 4.220 4.350 0.001 0.000 0.194 2073 E C 0.815 177.002 176.600 -0.688 0.000 0.989 2073 E CA 0.855 56.912 56.400 -0.572 0.000 0.824 2073 E CB 0.205 29.389 29.700 -0.860 0.000 0.756 2073 E HN 0.164 nan 8.360 nan 0.000 0.477 2074 F N -1.427 118.463 119.950 -0.100 0.000 2.767 2074 F HA 0.350 4.878 4.527 0.001 0.000 0.323 2074 F C 1.205 176.966 175.800 -0.065 0.000 1.091 2074 F CA 0.314 58.260 58.000 -0.091 0.000 1.192 2074 F CB 1.058 39.983 39.000 -0.124 0.000 1.056 2074 F HN 0.032 nan 8.300 nan 0.000 0.571 2075 G N 2.026 110.870 108.800 0.073 0.000 2.273 2075 G HA2 -0.296 3.665 3.960 0.001 0.000 0.280 2075 G HA3 -0.296 3.665 3.960 0.001 0.000 0.280 2075 G C -0.134 174.812 174.900 0.076 0.000 1.047 2075 G CA 0.026 45.158 45.100 0.053 0.000 0.869 2075 G HN 0.294 nan 8.290 nan 0.000 0.502 2076 L N -0.528 120.749 121.223 0.090 0.000 2.322 2076 L HA 0.467 4.808 4.340 0.001 0.000 0.279 2076 L C 1.132 178.062 176.870 0.100 0.000 1.036 2076 L CA -0.985 53.916 54.840 0.101 0.000 0.807 2076 L CB 1.200 43.322 42.059 0.105 0.000 1.226 2076 L HN 0.039 nan 8.230 nan 0.000 0.433 2077 K N 2.197 122.665 120.400 0.114 0.000 2.276 2077 K HA 0.369 4.690 4.320 0.001 0.000 0.259 2077 K C -0.631 176.046 176.600 0.129 0.000 1.001 2077 K CA -0.258 56.090 56.287 0.101 0.000 0.927 2077 K CB 0.747 33.299 32.500 0.087 0.000 0.969 2077 K HN 0.300 nan 8.250 nan 0.000 0.490 2078 I N 0.586 121.221 120.570 0.110 0.000 2.785 2078 I HA 0.296 4.467 4.170 0.001 0.000 0.302 2078 I C -0.010 176.167 176.117 0.099 0.000 1.069 2078 I CA -0.415 60.969 61.300 0.140 0.000 1.045 2078 I CB 1.912 39.991 38.000 0.131 0.000 1.236 2078 I HN 0.576 nan 8.210 nan 0.000 0.429 2079 T N 2.496 117.112 114.554 0.103 0.000 3.041 2079 T HA 0.602 4.952 4.350 0.001 0.000 0.321 2079 T C -1.100 173.648 174.700 0.080 0.000 1.184 2079 T CA -0.200 61.938 62.100 0.064 0.000 1.050 2079 T CB 1.596 70.473 68.868 0.015 0.000 1.159 2079 T HN 0.866 nan 8.240 nan 0.000 0.469 2080 T N 2.330 116.934 114.554 0.082 0.000 2.821 2080 T HA 0.576 4.926 4.350 0.001 0.000 0.306 2080 T C -1.991 172.722 174.700 0.022 0.000 1.313 2080 T CA -0.691 61.464 62.100 0.091 0.000 1.012 2080 T CB 1.494 70.494 68.868 0.220 0.000 1.298 2080 T HN 0.799 nan 8.240 nan 0.000 0.502 2081 D N 2.310 122.657 120.400 -0.089 0.000 2.229 2081 D HA 0.545 5.186 4.640 0.001 0.000 0.249 2081 D C 0.245 176.273 176.300 -0.454 0.000 1.027 2081 D CA -0.658 53.195 54.000 -0.245 0.000 0.923 2081 D CB 1.036 41.666 40.800 -0.283 0.000 1.174 2081 D HN 0.778 nan 8.370 nan 0.000 0.443 2082 I N -2.623 117.662 120.570 -0.476 0.000 2.750 2082 I HA 0.501 4.671 4.170 0.001 0.000 0.308 2082 I C -0.440 175.217 176.117 -0.767 0.000 1.016 2082 I CA -0.973 60.039 61.300 -0.481 0.000 1.098 2082 I CB 1.982 39.868 38.000 -0.190 0.000 1.279 2082 I HN 0.313 nan 8.210 nan 0.000 0.454 2083 H N 0.511 119.519 119.070 -0.102 0.000 3.241 2083 H HA 0.453 5.010 4.556 0.001 0.000 0.260 2083 H C -0.606 174.695 175.328 -0.044 0.000 1.084 2083 H CA -0.224 55.782 56.048 -0.070 0.000 1.203 2083 H CB 0.791 30.515 29.762 -0.062 0.000 1.524 2083 H HN 0.598 nan 8.280 nan 0.000 0.521 2084 E N -0.412 119.760 120.200 -0.046 0.000 2.366 2084 E HA 0.270 4.620 4.350 0.001 0.000 0.278 2084 E C 0.049 176.558 176.600 -0.152 0.000 0.923 2084 E CA -0.297 56.089 56.400 -0.024 0.000 0.761 2084 E CB 2.430 32.215 29.700 0.141 0.000 1.231 2084 E HN -0.027 nan 8.360 nan 0.000 0.443 2085 S N 1.518 117.224 115.700 0.009 0.000 2.372 2085 S HA -0.194 4.276 4.470 0.001 0.000 0.227 2085 S C 1.622 176.238 174.600 0.026 0.000 1.044 2085 S CA 1.965 60.182 58.200 0.028 0.000 1.050 2085 S CB -0.330 62.931 63.200 0.101 0.000 0.901 2085 S HN 0.756 nan 8.310 nan 0.000 0.447 2086 W N 2.068 123.401 121.300 0.054 0.000 2.387 2086 W HA -0.141 4.520 4.660 0.001 0.000 0.272 2086 W C 1.201 177.748 176.519 0.047 0.000 1.224 2086 W CA 0.968 58.340 57.345 0.045 0.000 1.210 2086 W CB -0.894 28.591 29.460 0.042 0.000 1.125 2086 W HN 0.430 nan 8.180 nan 0.000 0.572 2087 Q N 0.828 120.208 119.800 -0.701 0.000 2.378 2087 Q HA 0.035 4.375 4.340 0.001 0.000 0.205 2087 Q C 2.669 178.525 176.000 -0.240 0.000 0.954 2087 Q CA 1.116 56.515 55.803 -0.674 0.000 0.901 2087 Q CB -0.304 27.949 28.738 -0.808 0.000 0.981 2087 Q HN 0.314 nan 8.270 nan 0.000 0.483 2088 A N 1.960 124.698 122.820 -0.138 0.000 1.859 2088 A HA -0.303 4.018 4.320 0.001 0.000 0.217 2088 A C 1.978 179.548 177.584 -0.023 0.000 1.198 2088 A CA 1.825 53.828 52.037 -0.057 0.000 0.629 2088 A CB -0.600 18.385 19.000 -0.024 0.000 0.830 2088 A HN 0.428 nan 8.150 nan 0.000 0.446 2089 E N -0.419 119.785 120.200 0.006 0.000 2.023 2089 E HA -0.176 4.175 4.350 0.001 0.000 0.196 2089 E C -0.438 176.169 176.600 0.011 0.000 1.003 2089 E CA 1.672 58.085 56.400 0.023 0.000 0.809 2089 E CB -0.645 29.085 29.700 0.050 0.000 0.755 2089 E HN 0.505 nan 8.360 nan 0.000 0.449 2090 P HA -0.138 nan 4.420 nan 0.000 0.215 2090 P C 1.636 178.909 177.300 -0.045 0.000 1.153 2090 P CA 1.107 64.203 63.100 -0.007 0.000 0.853 2090 P CB -0.024 31.682 31.700 0.010 0.000 0.788 2091 V N 0.939 120.810 119.914 -0.071 0.000 2.427 2091 V HA -0.185 3.935 4.120 0.001 0.000 0.248 2091 V C 2.810 178.901 176.094 -0.006 0.000 1.051 2091 V CA 1.993 64.262 62.300 -0.052 0.000 1.048 2091 V CB -1.662 30.148 31.823 -0.020 0.000 0.666 2091 V HN 0.103 nan 8.190 nan 0.000 0.456 2092 A N -0.497 122.322 122.820 -0.001 0.000 2.131 2092 A HA -0.194 4.126 4.320 0.001 0.000 0.220 2092 A C 2.091 179.682 177.584 0.013 0.000 1.158 2092 A CA 1.375 53.419 52.037 0.012 0.000 0.665 2092 A CB -0.350 18.657 19.000 0.012 0.000 0.795 2092 A HN 0.570 nan 8.150 nan 0.000 0.460 2093 E N -0.422 119.781 120.200 0.004 0.000 2.153 2093 E HA -0.108 4.242 4.350 0.001 0.000 0.194 2093 E C 1.725 178.329 176.600 0.007 0.000 0.988 2093 E CA 1.593 57.995 56.400 0.004 0.000 0.811 2093 E CB -0.148 29.549 29.700 -0.004 0.000 0.746 2093 E HN 0.508 nan 8.360 nan 0.000 0.466 2094 V N -0.005 119.916 119.914 0.011 0.000 3.219 2094 V HA 0.219 4.340 4.120 0.001 0.000 0.240 2094 V C 0.867 176.985 176.094 0.040 0.000 1.222 2094 V CA 0.438 62.750 62.300 0.020 0.000 1.181 2094 V CB 0.270 32.103 31.823 0.017 0.000 0.941 2094 V HN 0.067 nan 8.190 nan 0.000 0.471 2095 A N 0.804 123.652 122.820 0.046 0.000 2.451 2095 A HA 0.180 4.501 4.320 0.001 0.000 0.266 2095 A C 0.923 178.537 177.584 0.051 0.000 1.119 2095 A CA 0.036 52.109 52.037 0.059 0.000 0.786 2095 A CB -0.094 18.945 19.000 0.064 0.000 1.061 2095 A HN 0.416 nan 8.150 nan 0.000 0.503 2096 D N 1.642 122.075 120.400 0.056 0.000 2.213 2096 D HA 0.055 4.696 4.640 0.001 0.000 0.205 2096 D C 0.154 176.489 176.300 0.058 0.000 0.961 2096 D CA 1.379 55.411 54.000 0.054 0.000 0.853 2096 D CB 0.254 41.089 40.800 0.057 0.000 0.967 2096 D HN 0.584 nan 8.370 nan 0.000 0.496 2097 I N 1.550 122.150 120.570 0.048 0.000 2.447 2097 I HA 0.272 4.442 4.170 0.001 0.000 0.287 2097 I C -0.376 175.764 176.117 0.038 0.000 1.023 2097 I CA -0.597 60.730 61.300 0.045 0.000 1.083 2097 I CB 2.692 40.688 38.000 -0.007 0.000 1.245 2097 I HN -0.299 nan 8.210 nan 0.000 0.434 2098 I N 5.714 126.308 120.570 0.040 0.000 2.342 2098 I HA 0.217 4.387 4.170 0.001 0.000 0.291 2098 I C 0.138 176.256 176.117 0.002 0.000 1.010 2098 I CA -0.235 61.078 61.300 0.020 0.000 1.308 2098 I CB 1.280 39.288 38.000 0.013 0.000 1.400 2098 I HN 0.594 nan 8.210 nan 0.000 0.488 2099 Q N 6.369 126.154 119.800 -0.025 0.000 2.257 2099 Q HA 0.414 4.755 4.340 0.001 0.000 0.255 2099 Q C -1.092 174.843 176.000 -0.108 0.000 0.920 2099 Q CA -0.736 55.034 55.803 -0.055 0.000 0.927 2099 Q CB 1.414 30.125 28.738 -0.045 0.000 1.229 2099 Q HN 0.473 nan 8.270 nan 0.000 0.433 2100 I N 6.558 127.066 120.570 -0.103 0.000 2.330 2100 I HA 0.332 4.503 4.170 0.001 0.000 0.289 2100 I C -2.181 173.849 176.117 -0.145 0.000 1.001 2100 I CA -2.619 58.613 61.300 -0.114 0.000 1.193 2100 I CB 0.868 38.829 38.000 -0.065 0.000 1.345 2100 I HN 0.492 nan 8.210 nan 0.000 0.461 2101 P HA 0.030 nan 4.420 nan 0.000 0.266 2101 P C 0.673 177.872 177.300 -0.167 0.000 1.193 2101 P CA 0.161 63.150 63.100 -0.185 0.000 0.770 2101 P CB 0.889 32.524 31.700 -0.108 0.000 0.836 2102 A N 2.638 125.287 122.820 -0.286 0.000 1.883 2102 A HA -0.220 4.101 4.320 0.001 0.000 0.217 2102 A C 1.664 179.251 177.584 0.005 0.000 1.186 2102 A CA 1.767 53.652 52.037 -0.253 0.000 0.624 2102 A CB -1.593 17.170 19.000 -0.396 0.000 0.822 2102 A HN 0.508 nan 8.150 nan 0.000 0.444 2103 F N -0.260 119.723 119.950 0.055 0.000 2.365 2103 F HA 0.024 4.551 4.527 0.001 0.000 0.300 2103 F C 1.622 177.540 175.800 0.196 0.000 1.090 2103 F CA 0.367 58.498 58.000 0.218 0.000 1.408 2103 F CB -0.582 38.494 39.000 0.126 0.000 1.060 2103 F HN 0.109 nan 8.300 nan 0.000 0.534 2104 L N -0.498 120.882 121.223 0.263 0.000 2.667 2104 L HA 0.084 4.425 4.340 0.001 0.000 0.232 2104 L C 1.979 178.919 176.870 0.118 0.000 1.138 2104 L CA -0.013 54.926 54.840 0.165 0.000 0.921 2104 L CB -0.743 41.374 42.059 0.096 0.000 1.180 2104 L HN 0.238 nan 8.230 nan 0.000 0.487 2105 C N -1.175 118.198 119.300 0.122 0.000 2.413 2105 C HA -0.032 4.429 4.460 0.001 0.000 0.292 2105 C C 2.132 177.175 174.990 0.087 0.000 1.435 2105 C CA 0.057 59.109 59.018 0.057 0.000 1.791 2105 C CB -0.974 26.753 27.740 -0.022 0.000 1.784 2105 C HN 0.468 nan 8.230 nan 0.000 0.548 2106 R N -0.113 120.474 120.500 0.146 0.000 2.437 2106 R HA 0.155 4.496 4.340 0.001 0.000 0.257 2106 R C 0.037 176.374 176.300 0.061 0.000 0.927 2106 R CA -0.020 56.143 56.100 0.106 0.000 1.078 2106 R CB 0.019 30.406 30.300 0.144 0.000 1.161 2106 R HN 0.566 nan 8.270 nan 0.000 0.529 2107 Q N 1.243 121.080 119.800 0.062 0.000 2.402 2107 Q HA 0.091 4.432 4.340 0.001 0.000 0.238 2107 Q C 0.794 176.814 176.000 0.034 0.000 1.126 2107 Q CA 0.217 56.046 55.803 0.044 0.000 0.904 2107 Q CB 1.044 29.813 28.738 0.051 0.000 1.357 2107 Q HN 0.058 nan 8.270 nan 0.000 0.491 2108 T N 1.466 116.035 114.554 0.025 0.000 2.620 2108 T HA -0.200 4.151 4.350 0.001 0.000 0.267 2108 T C 0.911 175.634 174.700 0.038 0.000 1.044 2108 T CA 1.868 63.982 62.100 0.023 0.000 1.161 2108 T CB 0.063 68.935 68.868 0.008 0.000 0.862 2108 T HN 0.489 nan 8.240 nan 0.000 0.438 2109 D N 0.585 121.010 120.400 0.041 0.000 2.178 2109 D HA -0.017 4.624 4.640 0.001 0.000 0.201 2109 D C 2.007 178.334 176.300 0.045 0.000 0.980 2109 D CA 0.460 54.490 54.000 0.050 0.000 0.842 2109 D CB -0.349 40.484 40.800 0.055 0.000 0.948 2109 D HN 0.199 nan 8.370 nan 0.000 0.472 2110 L N 0.491 121.735 121.223 0.035 0.000 2.072 2110 L HA -0.040 4.301 4.340 0.001 0.000 0.205 2110 L C 2.171 179.050 176.870 0.014 0.000 1.079 2110 L CA 1.178 56.028 54.840 0.017 0.000 0.752 2110 L CB -0.432 41.633 42.059 0.009 0.000 0.906 2110 L HN -0.029 nan 8.230 nan 0.000 0.436 2111 L N -1.446 119.791 121.223 0.024 0.000 2.056 2111 L HA -0.221 4.120 4.340 0.001 0.000 0.207 2111 L C 2.436 179.331 176.870 0.042 0.000 1.078 2111 L CA 1.151 56.008 54.840 0.028 0.000 0.749 2111 L CB -0.503 41.575 42.059 0.032 0.000 0.901 2111 L HN 0.275 nan 8.230 nan 0.000 0.433 2112 L N -0.552 120.705 121.223 0.057 0.000 2.027 2112 L HA -0.157 4.184 4.340 0.001 0.000 0.206 2112 L C 2.880 179.779 176.870 0.049 0.000 1.074 2112 L CA 1.103 55.986 54.840 0.072 0.000 0.745 2112 L CB -0.758 41.359 42.059 0.096 0.000 0.898 2112 L HN 0.221 nan 8.230 nan 0.000 0.433 2113 A N 0.048 122.893 122.820 0.041 0.000 1.978 2113 A HA -0.175 4.145 4.320 0.001 0.000 0.220 2113 A C 2.481 180.077 177.584 0.019 0.000 1.170 2113 A CA 1.827 53.883 52.037 0.032 0.000 0.636 2113 A CB -0.582 18.436 19.000 0.029 0.000 0.810 2113 A HN 0.428 nan 8.150 nan 0.000 0.448 2114 A N -0.327 122.502 122.820 0.014 0.000 1.874 2114 A HA 0.294 4.614 4.320 0.001 0.000 0.214 2114 A C 2.493 180.089 177.584 0.020 0.000 1.189 2114 A CA 1.676 53.719 52.037 0.010 0.000 0.615 2114 A CB -0.984 18.019 19.000 0.005 0.000 0.830 2114 A HN 1.016 nan 8.150 nan 0.000 0.443 2115 A N 0.001 122.836 122.820 0.026 0.000 1.933 2115 A HA -0.178 4.142 4.320 0.001 0.000 0.218 2115 A C 2.111 179.704 177.584 0.015 0.000 1.175 2115 A CA 1.972 54.024 52.037 0.025 0.000 0.628 2115 A CB -0.463 18.556 19.000 0.033 0.000 0.814 2115 A HN 0.544 nan 8.150 nan 0.000 0.444 2116 K N 0.011 120.421 120.400 0.016 0.000 2.209 2116 K HA -0.151 4.170 4.320 0.001 0.000 0.204 2116 K C 1.896 178.502 176.600 0.010 0.000 1.048 2116 K CA 1.823 58.115 56.287 0.009 0.000 0.940 2116 K CB -0.337 32.172 32.500 0.015 0.000 0.729 2116 K HN 0.629 nan 8.250 nan 0.000 0.451 2117 T N -3.147 111.416 114.554 0.015 0.000 3.051 2117 T HA 0.043 4.394 4.350 0.001 0.000 0.269 2117 T C 1.478 176.187 174.700 0.016 0.000 1.127 2117 T CA 1.080 63.189 62.100 0.016 0.000 1.107 2117 T CB -0.252 68.626 68.868 0.017 0.000 0.898 2117 T HN 0.449 nan 8.240 nan 0.000 0.517 2118 G N 1.310 110.119 108.800 0.015 0.000 2.225 2118 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 2118 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 2118 G C 0.415 175.330 174.900 0.025 0.000 0.988 2118 G CA 0.007 45.117 45.100 0.015 0.000 0.625 2118 G HN 0.635 nan 8.290 nan 0.000 0.527 2119 R N 0.858 121.377 120.500 0.030 0.000 2.738 2119 R HA 0.664 5.005 4.340 0.001 0.000 0.275 2119 R C 0.932 177.267 176.300 0.057 0.000 1.121 2119 R CA 0.309 56.435 56.100 0.043 0.000 1.207 2119 R CB -0.176 30.148 30.300 0.042 0.000 1.141 2119 R HN 0.751 nan 8.270 nan 0.000 0.571 2120 A N 0.667 123.538 122.820 0.085 0.000 2.351 2120 A HA 0.423 4.744 4.320 0.001 0.000 0.257 2120 A C -0.349 177.313 177.584 0.130 0.000 1.087 2120 A CA -0.411 51.706 52.037 0.132 0.000 0.798 2120 A CB 0.624 19.759 19.000 0.225 0.000 1.033 2120 A HN 0.322 nan 8.150 nan 0.000 0.488 2121 V N 2.561 122.567 119.914 0.153 0.000 2.531 2121 V HA 0.343 4.464 4.120 0.001 0.000 0.301 2121 V C -0.079 176.127 176.094 0.187 0.000 1.034 2121 V CA -0.730 61.643 62.300 0.121 0.000 0.865 2121 V CB 1.622 33.486 31.823 0.068 0.000 0.995 2121 V HN 0.972 nan 8.190 nan 0.000 0.424 2122 N N 3.512 122.287 118.700 0.125 0.000 2.476 2122 N HA 0.541 5.282 4.740 0.001 0.000 0.257 2122 N C -1.272 174.248 175.510 0.016 0.000 0.970 2122 N CA -0.404 52.712 53.050 0.110 0.000 0.938 2122 N CB 1.711 40.202 38.487 0.007 0.000 1.144 2122 N HN 0.454 nan 8.380 nan 0.000 0.500 2123 V N 3.929 123.853 119.914 0.015 0.000 2.383 2123 V HA 0.250 4.371 4.120 0.001 0.000 0.275 2123 V C 0.209 176.244 176.094 -0.100 0.000 1.036 2123 V CA -0.733 61.542 62.300 -0.042 0.000 0.889 2123 V CB 1.141 32.952 31.823 -0.020 0.000 0.985 2123 V HN 0.575 nan 8.190 nan 0.000 0.459 2124 K N 3.912 124.212 120.400 -0.167 0.000 2.339 2124 K HA 0.182 4.503 4.320 0.001 0.000 0.286 2124 K C 0.081 176.547 176.600 -0.223 0.000 1.050 2124 K CA -0.214 55.925 56.287 -0.246 0.000 0.956 2124 K CB 0.708 33.008 32.500 -0.333 0.000 0.990 2124 K HN 0.614 nan 8.250 nan 0.000 0.475 2125 K N 1.723 121.988 120.400 -0.224 0.000 2.412 2125 K HA 0.072 4.393 4.320 0.001 0.000 0.284 2125 K C 0.308 176.696 176.600 -0.354 0.000 1.046 2125 K CA -0.074 56.066 56.287 -0.245 0.000 0.999 2125 K CB 0.367 32.744 32.500 -0.206 0.000 0.941 2125 K HN 0.699 nan 8.250 nan 0.000 0.474 2126 G N 3.303 111.795 108.800 -0.513 0.000 2.414 2126 G HA2 -0.093 3.868 3.960 0.001 0.000 0.236 2126 G HA3 -0.093 3.868 3.960 0.001 0.000 0.236 2126 G C 0.195 174.630 174.900 -0.775 0.000 1.293 2126 G CA -0.417 44.149 45.100 -0.891 0.000 0.869 2126 G HN 0.814 nan 8.290 nan 0.000 0.556 2127 Q N 0.824 120.360 119.800 -0.440 0.000 2.439 2127 Q HA -0.072 4.269 4.340 0.001 0.000 0.211 2127 Q C 1.635 177.574 176.000 -0.102 0.000 0.978 2127 Q CA 1.404 57.110 55.803 -0.162 0.000 0.897 2127 Q CB -0.199 28.581 28.738 0.070 0.000 0.956 2127 Q HN 0.838 nan 8.270 nan 0.000 0.483 2128 F N -2.917 117.046 119.950 0.022 0.000 2.721 2128 F HA 0.346 4.873 4.527 0.001 0.000 0.301 2128 F C 0.259 176.037 175.800 -0.038 0.000 1.096 2128 F CA -0.851 57.148 58.000 -0.002 0.000 1.308 2128 F CB 0.004 39.007 39.000 0.005 0.000 1.086 2128 F HN -0.125 nan 8.300 nan 0.000 0.587 2129 L N 1.852 122.886 121.223 -0.315 0.000 2.334 2129 L HA 0.716 5.057 4.340 0.001 0.000 0.277 2129 L C 0.250 176.964 176.870 -0.260 0.000 1.075 2129 L CA -1.043 53.666 54.840 -0.218 0.000 0.804 2129 L CB 1.089 42.944 42.059 -0.341 0.000 1.174 2129 L HN 0.222 nan 8.230 nan 0.000 0.438 2130 A N 5.419 128.042 122.820 -0.328 0.000 2.302 2130 A HA 0.598 4.919 4.320 0.001 0.000 0.285 2130 A C -1.887 175.265 177.584 -0.721 0.000 1.105 2130 A CA -1.197 50.439 52.037 -0.669 0.000 0.816 2130 A CB 0.080 18.509 19.000 -0.952 0.000 1.067 2130 A HN 0.727 nan 8.150 nan 0.000 0.489 2131 P HA -0.180 nan 4.420 nan 0.000 0.215 2131 P C 0.984 178.264 177.300 -0.033 0.000 1.157 2131 P CA 2.139 65.031 63.100 -0.346 0.000 0.874 2131 P CB -0.137 31.420 31.700 -0.238 0.000 0.790 2132 W N -0.388 121.049 121.300 0.227 0.000 2.465 2132 W HA -0.002 4.659 4.660 0.001 0.000 0.268 2132 W C 0.953 177.530 176.519 0.096 0.000 1.242 2132 W CA 0.571 58.105 57.345 0.314 0.000 1.248 2132 W CB -1.801 27.793 29.460 0.223 0.000 1.118 2132 W HN -0.110 nan 8.180 nan 0.000 0.587 2133 D N 0.928 121.298 120.400 -0.051 0.000 2.371 2133 D HA -0.115 4.526 4.640 0.001 0.000 0.221 2133 D C 2.064 178.312 176.300 -0.086 0.000 0.986 2133 D CA 1.861 55.835 54.000 -0.044 0.000 0.899 2133 D CB -0.422 40.333 40.800 -0.075 0.000 0.902 2133 D HN 0.396 nan 8.370 nan 0.000 0.530 2134 T N -1.945 112.582 114.554 -0.045 0.000 3.085 2134 T HA -0.036 4.314 4.350 0.001 0.000 0.263 2134 T C 1.729 176.258 174.700 -0.286 0.000 1.127 2134 T CA 0.377 62.452 62.100 -0.042 0.000 1.103 2134 T CB 0.221 69.178 68.868 0.150 0.000 0.921 2134 T HN 0.051 nan 8.240 nan 0.000 0.510 2135 K N 1.687 121.649 120.400 -0.729 0.000 2.032 2135 K HA -0.166 4.155 4.320 0.001 0.000 0.209 2135 K C 2.088 178.343 176.600 -0.575 0.000 1.048 2135 K CA 1.841 57.328 56.287 -1.333 0.000 0.927 2135 K CB -0.395 31.152 32.500 -1.587 0.000 0.712 2135 K HN 0.511 nan 8.250 nan 0.000 0.441 2136 N N -0.231 118.259 118.700 -0.350 0.000 2.289 2136 N HA -0.135 4.606 4.740 0.001 0.000 0.184 2136 N C 1.655 177.084 175.510 -0.135 0.000 1.016 2136 N CA 0.886 53.818 53.050 -0.197 0.000 0.872 2136 N CB 0.128 38.537 38.487 -0.130 0.000 0.973 2136 N HN -0.009 nan 8.380 nan 0.000 0.433 2137 V N 0.550 120.389 119.914 -0.125 0.000 2.358 2137 V HA -0.170 3.951 4.120 0.001 0.000 0.246 2137 V C 2.236 178.303 176.094 -0.046 0.000 1.047 2137 V CA 1.228 63.492 62.300 -0.061 0.000 1.035 2137 V CB -0.386 31.413 31.823 -0.040 0.000 0.658 2137 V HN 0.127 nan 8.190 nan 0.000 0.452 2138 V N 0.146 120.017 119.914 -0.072 0.000 2.295 2138 V HA -0.313 3.808 4.120 0.001 0.000 0.246 2138 V C 2.487 178.571 176.094 -0.016 0.000 1.049 2138 V CA 2.401 64.688 62.300 -0.023 0.000 1.024 2138 V CB -0.634 31.186 31.823 -0.005 0.000 0.648 2138 V HN 0.694 nan 8.190 nan 0.000 0.447 2139 E N 0.227 120.392 120.200 -0.058 0.000 2.118 2139 E HA -0.282 4.069 4.350 0.001 0.000 0.195 2139 E C 2.249 178.872 176.600 0.039 0.000 0.992 2139 E CA 1.517 57.906 56.400 -0.018 0.000 0.804 2139 E CB -0.056 29.605 29.700 -0.066 0.000 0.741 2139 E HN 0.588 nan 8.360 nan 0.000 0.458 2140 K N 0.148 120.555 120.400 0.013 0.000 2.026 2140 K HA -0.131 4.190 4.320 0.001 0.000 0.208 2140 K C 2.321 178.997 176.600 0.126 0.000 1.048 2140 K CA 1.335 57.654 56.287 0.054 0.000 0.929 2140 K CB -0.139 32.369 32.500 0.014 0.000 0.713 2140 K HN 0.211 nan 8.250 nan 0.000 0.439 2141 L N 1.155 122.423 121.223 0.075 0.000 2.046 2141 L HA -0.217 4.124 4.340 0.001 0.000 0.208 2141 L C 2.359 179.274 176.870 0.075 0.000 1.077 2141 L CA 1.423 56.304 54.840 0.069 0.000 0.747 2141 L CB -0.380 41.705 42.059 0.042 0.000 0.896 2141 L HN 0.151 nan 8.230 nan 0.000 0.432 2142 K N -0.466 119.980 120.400 0.075 0.000 2.032 2142 K HA -0.228 4.093 4.320 0.001 0.000 0.209 2142 K C 2.106 178.755 176.600 0.082 0.000 1.048 2142 K CA 1.680 58.006 56.287 0.064 0.000 0.927 2142 K CB -0.388 32.150 32.500 0.063 0.000 0.712 2142 K HN 0.086 nan 8.250 nan 0.000 0.441 2143 F N 1.400 121.345 119.950 -0.007 0.000 2.154 2143 F HA -0.148 4.380 4.527 0.001 0.000 0.301 2143 F C 1.890 177.690 175.800 -0.001 0.000 1.087 2143 F CA 1.778 59.775 58.000 -0.005 0.000 1.274 2143 F CB -0.415 38.580 39.000 -0.008 0.000 1.009 2143 F HN 0.006 nan 8.300 nan 0.000 0.485 2144 G N -1.321 107.526 108.800 0.079 0.000 2.920 2144 G HA2 0.285 4.245 3.960 0.001 0.000 0.208 2144 G HA3 0.285 4.245 3.960 0.001 0.000 0.208 2144 G C 1.290 176.159 174.900 -0.051 0.000 1.159 2144 G CA 0.351 45.450 45.100 -0.002 0.000 0.784 2144 G HN 0.998 nan 8.290 nan 0.000 0.535 2145 G N -1.483 107.281 108.800 -0.059 0.000 2.159 2145 G HA2 0.128 4.089 3.960 0.001 0.000 0.227 2145 G HA3 0.128 4.089 3.960 0.001 0.000 0.227 2145 G C 0.490 175.381 174.900 -0.015 0.000 0.986 2145 G CA 0.127 45.198 45.100 -0.048 0.000 0.651 2145 G HN 1.295 nan 8.290 nan 0.000 0.523 2146 A N -0.121 122.701 122.820 0.003 0.000 2.440 2146 A HA 0.697 5.017 4.320 0.001 0.000 0.251 2146 A C 1.262 178.848 177.584 0.003 0.000 1.089 2146 A CA 0.857 52.900 52.037 0.011 0.000 0.779 2146 A CB 0.516 19.530 19.000 0.023 0.000 1.022 2146 A HN 0.188 nan 8.150 nan 0.000 0.492 2147 K N 1.050 121.450 120.400 -0.000 0.000 2.344 2147 K HA 0.124 4.445 4.320 0.001 0.000 0.200 2147 K C 0.160 176.738 176.600 -0.036 0.000 1.132 2147 K CA 0.464 56.745 56.287 -0.011 0.000 0.935 2147 K CB 0.266 32.763 32.500 -0.005 0.000 1.089 2147 K HN 0.818 nan 8.250 nan 0.000 0.496 2148 E N 1.720 121.900 120.200 -0.032 0.000 2.046 2148 E HA 0.296 4.646 4.350 0.001 0.000 0.279 2148 E C -1.016 175.504 176.600 -0.134 0.000 0.989 2148 E CA -0.158 56.184 56.400 -0.098 0.000 0.798 2148 E CB 0.368 30.075 29.700 0.012 0.000 1.086 2148 E HN 0.079 nan 8.360 nan 0.000 0.399 2149 I N 4.521 124.931 120.570 -0.266 0.000 2.436 2149 I HA 0.318 4.488 4.170 0.001 0.000 0.289 2149 I C -1.030 174.889 176.117 -0.331 0.000 1.010 2149 I CA -0.841 60.355 61.300 -0.173 0.000 1.098 2149 I CB 1.031 38.997 38.000 -0.056 0.000 1.266 2149 I HN 0.446 nan 8.210 nan 0.000 0.434 2150 Y N 5.728 126.037 120.300 0.015 0.000 2.485 2150 Y HA 0.662 5.213 4.550 0.001 0.000 0.345 2150 Y C -0.450 175.448 175.900 -0.003 0.000 0.998 2150 Y CA -0.864 57.238 58.100 0.003 0.000 1.059 2150 Y CB 1.875 40.327 38.460 -0.014 0.000 1.234 2150 Y HN 0.281 nan 8.280 nan 0.000 0.461 2151 L N 2.538 123.853 121.223 0.153 0.000 2.356 2151 L HA 0.565 4.906 4.340 0.001 0.000 0.277 2151 L C -0.685 176.199 176.870 0.024 0.000 0.996 2151 L CA -0.537 54.344 54.840 0.069 0.000 0.822 2151 L CB 2.059 44.167 42.059 0.082 0.000 1.256 2151 L HN 0.653 nan 8.230 nan 0.000 0.413 2152 T N 1.295 115.816 114.554 -0.055 0.000 2.771 2152 T HA 0.226 4.577 4.350 0.001 0.000 0.281 2152 T C -0.328 174.275 174.700 -0.161 0.000 0.982 2152 T CA -0.427 61.599 62.100 -0.123 0.000 0.978 2152 T CB 1.577 70.298 68.868 -0.244 0.000 0.930 2152 T HN 0.404 nan 8.240 nan 0.000 0.447 2153 E N 2.678 122.808 120.200 -0.117 0.000 2.223 2153 E HA 0.272 4.623 4.350 0.001 0.000 0.282 2153 E C 0.443 176.917 176.600 -0.211 0.000 1.046 2153 E CA -0.543 55.785 56.400 -0.119 0.000 0.857 2153 E CB 0.424 30.121 29.700 -0.005 0.000 1.055 2153 E HN 0.612 nan 8.360 nan 0.000 0.409 2154 R N 3.131 123.492 120.500 -0.232 0.000 2.642 2154 R HA 0.506 4.846 4.340 0.001 0.000 0.435 2154 R C 0.182 176.379 176.300 -0.170 0.000 1.046 2154 R CA -0.205 55.744 56.100 -0.251 0.000 1.103 2154 R CB 0.122 30.232 30.300 -0.317 0.000 1.425 2154 R HN 0.626 nan 8.270 nan 0.000 0.586 2155 G N 0.050 108.759 108.800 -0.152 0.000 2.690 2155 G HA2 -0.066 3.895 3.960 0.001 0.000 0.686 2155 G HA3 -0.066 3.895 3.960 0.001 0.000 0.686 2155 G C -0.841 173.991 174.900 -0.113 0.000 1.277 2155 G CA -0.444 44.584 45.100 -0.119 0.000 0.799 2155 G HN 0.186 nan 8.290 nan 0.000 0.613 2156 T N 0.963 115.469 114.554 -0.081 0.000 2.893 2156 T HA 0.655 5.005 4.350 0.001 0.000 0.291 2156 T C 0.468 175.194 174.700 0.043 0.000 1.028 2156 T CA -0.029 62.042 62.100 -0.049 0.000 0.995 2156 T CB 1.677 70.502 68.868 -0.072 0.000 1.051 2156 T HN 0.884 nan 8.240 nan 0.000 0.470 2157 T N 3.009 117.608 114.554 0.074 0.000 2.822 2157 T HA 0.141 4.492 4.350 0.001 0.000 0.288 2157 T C -0.694 174.115 174.700 0.180 0.000 0.991 2157 T CA 0.489 62.664 62.100 0.125 0.000 1.176 2157 T CB -0.464 68.477 68.868 0.122 0.000 0.951 2157 T HN 0.432 nan 8.240 nan 0.000 0.526 2158 F N 4.022 123.966 119.950 -0.008 0.000 2.691 2158 F HA 0.525 5.053 4.527 0.001 0.000 0.371 2158 F C 0.698 176.468 175.800 -0.050 0.000 1.159 2158 F CA 0.065 58.046 58.000 -0.032 0.000 1.174 2158 F CB -0.162 38.821 39.000 -0.028 0.000 1.419 2158 F HN 0.926 nan 8.300 nan 0.000 0.514 2159 G N 2.739 111.316 108.800 -0.372 0.000 2.593 2159 G HA2 -0.282 3.678 3.960 0.001 0.000 0.237 2159 G HA3 -0.282 3.678 3.960 0.001 0.000 0.237 2159 G C -1.345 173.402 174.900 -0.255 0.000 1.312 2159 G CA -0.348 44.462 45.100 -0.483 0.000 0.896 2159 G HN 0.487 nan 8.290 nan 0.000 0.574 2160 Y N 1.646 121.905 120.300 -0.068 0.000 2.334 2160 Y HA 0.486 5.036 4.550 0.001 0.000 0.328 2160 Y C 1.448 177.355 175.900 0.013 0.000 1.130 2160 Y CA -0.572 57.517 58.100 -0.018 0.000 1.163 2160 Y CB 0.978 39.426 38.460 -0.020 0.000 1.207 2160 Y HN 0.643 nan 8.280 nan 0.000 0.471 2161 N N 1.785 120.614 118.700 0.215 0.000 2.721 2161 N HA -0.325 4.416 4.740 0.001 0.000 0.249 2161 N C -0.775 174.816 175.510 0.135 0.000 1.072 2161 N CA 1.026 54.163 53.050 0.145 0.000 0.710 2161 N CB -1.058 37.498 38.487 0.115 0.000 0.993 2161 N HN 0.883 nan 8.380 nan 0.000 0.547 2162 N N -0.335 118.452 118.700 0.145 0.000 2.405 2162 N HA 0.542 5.283 4.740 0.001 0.000 0.274 2162 N C -1.495 174.121 175.510 0.175 0.000 1.170 2162 N CA -0.525 52.620 53.050 0.158 0.000 0.848 2162 N CB 1.597 40.199 38.487 0.190 0.000 1.629 2162 N HN -0.019 nan 8.380 nan 0.000 0.481 2163 L N 2.088 123.394 121.223 0.139 0.000 2.381 2163 L HA 0.675 5.016 4.340 0.001 0.000 0.268 2163 L C -0.752 176.132 176.870 0.023 0.000 0.997 2163 L CA -0.985 53.911 54.840 0.094 0.000 0.818 2163 L CB 2.102 44.190 42.059 0.049 0.000 1.310 2163 L HN 0.273 nan 8.230 nan 0.000 0.416 2164 V N 3.035 122.918 119.914 -0.052 0.000 2.769 2164 V HA 0.549 4.669 4.120 0.001 0.000 0.312 2164 V C -0.758 175.226 176.094 -0.183 0.000 1.061 2164 V CA -0.500 61.677 62.300 -0.206 0.000 0.931 2164 V CB 2.545 34.067 31.823 -0.502 0.000 1.010 2164 V HN 0.411 nan 8.190 nan 0.000 0.433 2165 V N 5.270 125.061 119.914 -0.206 0.000 2.333 2165 V HA 0.360 4.480 4.120 0.001 0.000 0.274 2165 V C -0.244 175.635 176.094 -0.359 0.000 1.028 2165 V CA -0.439 61.663 62.300 -0.329 0.000 0.851 2165 V CB 1.335 32.871 31.823 -0.479 0.000 1.000 2165 V HN 0.911 nan 8.190 nan 0.000 0.456 2166 D N 4.158 124.379 120.400 -0.297 0.000 2.441 2166 D HA 0.231 4.871 4.640 0.001 0.000 0.221 2166 D C 0.703 176.885 176.300 -0.196 0.000 1.156 2166 D CA -0.359 53.539 54.000 -0.169 0.000 0.896 2166 D CB 0.573 41.303 40.800 -0.116 0.000 1.028 2166 D HN 0.403 nan 8.370 nan 0.000 0.509 2167 F N 1.953 121.861 119.950 -0.070 0.000 2.583 2167 F HA -0.004 4.524 4.527 0.001 0.000 0.297 2167 F C 2.249 178.016 175.800 -0.055 0.000 1.131 2167 F CA 0.432 58.386 58.000 -0.077 0.000 1.467 2167 F CB 0.033 38.969 39.000 -0.106 0.000 1.097 2167 F HN 0.279 nan 8.300 nan 0.000 0.586 2168 R N -0.218 120.336 120.500 0.090 0.000 2.189 2168 R HA -0.128 4.212 4.340 0.001 0.000 0.223 2168 R C 2.477 178.802 176.300 0.041 0.000 1.092 2168 R CA 1.260 57.404 56.100 0.073 0.000 0.989 2168 R CB -0.490 29.864 30.300 0.090 0.000 0.876 2168 R HN 0.355 nan 8.270 nan 0.000 0.457 2169 S N 0.639 116.332 115.700 -0.012 0.000 2.399 2169 S HA -0.122 4.349 4.470 0.001 0.000 0.231 2169 S C 1.852 176.426 174.600 -0.044 0.000 1.022 2169 S CA 0.774 58.947 58.200 -0.046 0.000 0.983 2169 S CB -0.183 62.951 63.200 -0.110 0.000 0.803 2169 S HN 0.055 nan 8.310 nan 0.000 0.480 2170 L N 2.860 124.067 121.223 -0.027 0.000 1.970 2170 L HA 0.024 4.365 4.340 0.001 0.000 0.212 2170 L C -0.310 176.516 176.870 -0.074 0.000 1.071 2170 L CA 1.980 56.801 54.840 -0.032 0.000 0.751 2170 L CB -1.733 40.332 42.059 0.010 0.000 0.889 2170 L HN 0.274 nan 8.230 nan 0.000 0.432 2171 P HA -0.150 nan 4.420 nan 0.000 0.218 2171 P C 2.036 179.247 177.300 -0.149 0.000 1.149 2171 P CA 1.590 64.635 63.100 -0.091 0.000 0.817 2171 P CB 0.092 31.764 31.700 -0.046 0.000 0.785 2172 I N -0.744 119.756 120.570 -0.117 0.000 2.202 2172 I HA -0.185 3.986 4.170 0.001 0.000 0.242 2172 I C 2.761 178.594 176.117 -0.474 0.000 1.091 2172 I CA 1.481 62.676 61.300 -0.174 0.000 1.368 2172 I CB -0.608 37.429 38.000 0.062 0.000 1.058 2172 I HN -0.161 nan 8.210 nan 0.000 0.410 2173 M N 0.172 119.587 119.600 -0.308 0.000 2.296 2173 M HA -0.164 4.317 4.480 0.001 0.000 0.265 2173 M C 2.155 178.123 176.300 -0.553 0.000 1.064 2173 M CA 1.200 56.276 55.300 -0.374 0.000 1.109 2173 M CB -0.362 32.204 32.600 -0.056 0.000 1.396 2173 M HN -0.000 nan 8.290 nan 0.000 0.430 2174 K N 1.174 121.347 120.400 -0.378 0.000 2.360 2174 K HA -0.144 4.176 4.320 0.001 0.000 0.201 2174 K C 1.641 178.028 176.600 -0.355 0.000 1.046 2174 K CA 1.433 57.553 56.287 -0.279 0.000 0.945 2174 K CB -0.186 32.205 32.500 -0.182 0.000 0.750 2174 K HN 0.434 nan 8.250 nan 0.000 0.464 2175 Q N -1.221 118.204 119.800 -0.625 0.000 2.226 2175 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 2175 Q C 0.591 176.434 176.000 -0.261 0.000 0.975 2175 Q CA 1.643 57.133 55.803 -0.521 0.000 0.866 2175 Q CB -0.087 28.187 28.738 -0.773 0.000 0.915 2175 Q HN 0.658 nan 8.270 nan 0.000 0.440 2176 W N -2.380 118.925 121.300 0.008 0.000 2.324 2176 W HA 0.714 5.374 4.660 0.001 0.000 0.316 2176 W C -0.144 176.362 176.519 -0.022 0.000 0.927 2176 W CA -0.231 57.113 57.345 -0.001 0.000 1.438 2176 W CB 0.267 29.733 29.460 0.010 0.000 1.085 2176 W HN -0.084 nan 8.180 nan 0.000 0.532 2177 A N 0.672 123.539 122.820 0.078 0.000 2.566 2177 A HA 0.592 4.913 4.320 0.001 0.000 0.290 2177 A C -1.074 176.485 177.584 -0.042 0.000 1.071 2177 A CA -1.230 50.829 52.037 0.038 0.000 0.658 2177 A CB 0.928 20.001 19.000 0.121 0.000 1.285 2177 A HN 0.021 nan 8.150 nan 0.000 0.427 2178 K N 0.356 120.700 120.400 -0.093 0.000 2.270 2178 K HA 0.519 4.840 4.320 0.001 0.000 0.276 2178 K C -0.849 175.787 176.600 0.060 0.000 1.023 2178 K CA -0.252 56.008 56.287 -0.045 0.000 0.955 2178 K CB 1.253 33.679 32.500 -0.123 0.000 0.975 2178 K HN 0.384 nan 8.250 nan 0.000 0.471 2179 V N 4.667 124.616 119.914 0.059 0.000 2.459 2179 V HA 0.348 4.469 4.120 0.001 0.000 0.295 2179 V C -0.180 175.960 176.094 0.076 0.000 1.029 2179 V CA -0.901 61.435 62.300 0.061 0.000 0.874 2179 V CB 1.345 33.173 31.823 0.009 0.000 0.985 2179 V HN 0.577 nan 8.190 nan 0.000 0.438 2180 I N 4.246 124.857 120.570 0.068 0.000 2.474 2180 I HA 0.377 4.548 4.170 0.001 0.000 0.294 2180 I C -0.798 175.364 176.117 0.075 0.000 1.005 2180 I CA -0.830 60.492 61.300 0.037 0.000 1.113 2180 I CB 1.739 39.727 38.000 -0.021 0.000 1.289 2180 I HN 0.692 nan 8.210 nan 0.000 0.436 2181 Y N 5.059 125.362 120.300 0.005 0.000 2.335 2181 Y HA 0.306 4.857 4.550 0.001 0.000 0.339 2181 Y C 0.048 175.974 175.900 0.043 0.000 0.987 2181 Y CA -0.791 57.319 58.100 0.017 0.000 1.140 2181 Y CB 0.767 39.283 38.460 0.093 0.000 1.173 2181 Y HN 0.505 nan 8.280 nan 0.000 0.486 2182 D N 5.268 125.259 120.400 -0.682 0.000 2.374 2182 D HA 0.206 4.847 4.640 0.001 0.000 0.240 2182 D C 0.577 176.361 176.300 -0.861 0.000 1.229 2182 D CA 0.377 54.044 54.000 -0.556 0.000 0.895 2182 D CB 1.268 41.734 40.800 -0.557 0.000 1.046 2182 D HN 0.817 nan 8.370 nan 0.000 0.498 2183 A N 2.951 125.465 122.820 -0.511 0.000 2.067 2183 A HA -0.086 4.235 4.320 0.001 0.000 0.217 2183 A C 1.918 179.469 177.584 -0.055 0.000 1.156 2183 A CA 1.584 53.475 52.037 -0.243 0.000 0.683 2183 A CB -0.183 18.902 19.000 0.142 0.000 0.808 2183 A HN 0.618 nan 8.150 nan 0.000 0.455 2184 T N -4.076 110.441 114.554 -0.061 0.000 3.033 2184 T HA 0.032 4.382 4.350 0.001 0.000 0.248 2184 T C 1.609 176.199 174.700 -0.184 0.000 1.040 2184 T CA 1.172 63.209 62.100 -0.104 0.000 1.133 2184 T CB -0.522 68.256 68.868 -0.151 0.000 0.895 2184 T HN 0.541 nan 8.240 nan 0.000 0.465 2185 H N 1.141 120.166 119.070 -0.074 0.000 2.535 2185 H HA 0.352 4.909 4.556 0.001 0.000 0.273 2185 H C 2.340 177.607 175.328 -0.102 0.000 0.983 2185 H CA 0.885 56.874 56.048 -0.099 0.000 1.238 2185 H CB 0.046 29.701 29.762 -0.178 0.000 1.412 2185 H HN 0.292 nan 8.280 nan 0.000 0.562 2186 S N 0.189 115.868 115.700 -0.035 0.000 2.474 2186 S HA -0.081 4.389 4.470 0.001 0.000 0.235 2186 S C 1.836 176.461 174.600 0.041 0.000 0.997 2186 S CA 1.092 59.274 58.200 -0.029 0.000 0.949 2186 S CB -0.006 63.163 63.200 -0.052 0.000 0.766 2186 S HN 0.457 nan 8.310 nan 0.000 0.517 2187 V N -1.061 118.894 119.914 0.069 0.000 3.483 2187 V HA 0.301 4.422 4.120 0.001 0.000 0.301 2187 V C 0.154 176.311 176.094 0.104 0.000 1.389 2187 V CA -0.440 61.930 62.300 0.117 0.000 1.101 2187 V CB -0.531 31.410 31.823 0.197 0.000 0.971 2187 V HN 0.244 nan 8.190 nan 0.000 0.434 2188 Q N 1.227 121.070 119.800 0.071 0.000 2.340 2188 Q HA 0.572 4.913 4.340 0.001 0.000 0.249 2188 Q C -0.803 175.249 176.000 0.087 0.000 0.957 2188 Q CA -0.175 55.671 55.803 0.072 0.000 0.882 2188 Q CB 1.949 30.728 28.738 0.069 0.000 1.235 2188 Q HN 0.476 nan 8.270 nan 0.000 0.439 2189 L N 3.768 125.045 121.223 0.090 0.000 2.297 2189 L HA 0.343 4.684 4.340 0.001 0.000 0.277 2189 L C -2.177 174.750 176.870 0.095 0.000 1.040 2189 L CA -2.196 52.702 54.840 0.097 0.000 0.867 2189 L CB 0.620 42.736 42.059 0.096 0.000 1.244 2189 L HN 0.303 nan 8.230 nan 0.000 0.433 2190 P HA 0.003 nan 4.420 nan 0.000 0.259 2190 P C 0.630 177.989 177.300 0.099 0.000 1.163 2190 P CA 0.878 64.049 63.100 0.118 0.000 0.760 2190 P CB 0.451 32.238 31.700 0.145 0.000 0.762 2200 M N 1.072 120.772 119.600 0.167 0.000 2.044 2200 M HA 0.485 4.965 4.480 0.001 0.000 0.333 2200 M C 1.260 177.595 176.300 0.060 0.000 1.004 2200 M CA -0.523 54.847 55.300 0.118 0.000 0.954 2200 M CB 1.817 34.544 32.600 0.212 0.000 1.468 2200 M HN 0.645 nan 8.290 nan 0.000 0.414 2201 R N 2.297 122.792 120.500 -0.010 0.000 2.159 2201 R HA -0.177 4.164 4.340 0.001 0.000 0.237 2201 R C 1.527 177.794 176.300 -0.055 0.000 1.131 2201 R CA 2.068 58.161 56.100 -0.012 0.000 0.982 2201 R CB 0.111 30.395 30.300 -0.025 0.000 0.868 2201 R HN 0.857 nan 8.270 nan 0.000 0.453 2202 E N -0.681 119.391 120.200 -0.213 0.000 2.331 2202 E HA -0.194 4.157 4.350 0.001 0.000 0.199 2202 E C 0.664 177.065 176.600 -0.332 0.000 1.008 2202 E CA 0.954 57.154 56.400 -0.333 0.000 0.843 2202 E CB -0.154 29.214 29.700 -0.552 0.000 0.761 2202 E HN 0.393 nan 8.360 nan 0.000 0.507 2203 F N 0.529 120.533 119.950 0.089 0.000 2.721 2203 F HA 0.323 4.851 4.527 0.001 0.000 0.301 2203 F C 1.791 177.682 175.800 0.151 0.000 1.096 2203 F CA -0.541 57.522 58.000 0.105 0.000 1.308 2203 F CB -0.033 39.022 39.000 0.092 0.000 1.086 2203 F HN -0.057 nan 8.300 nan 0.000 0.587 2204 I N -0.396 120.339 120.570 0.275 0.000 2.099 2204 I HA -0.372 3.799 4.170 0.001 0.000 0.239 2204 I C 2.547 178.874 176.117 0.350 0.000 1.066 2204 I CA 1.891 63.351 61.300 0.266 0.000 1.324 2204 I CB -0.555 37.538 38.000 0.155 0.000 1.037 2204 I HN 0.131 nan 8.210 nan 0.000 0.401 2205 F N 1.905 121.926 119.950 0.117 0.000 2.075 2205 F HA -0.172 4.356 4.527 0.001 0.000 0.297 2205 F C -0.309 175.550 175.800 0.099 0.000 1.113 2205 F CA 1.295 59.351 58.000 0.095 0.000 1.218 2205 F CB -1.067 37.965 39.000 0.053 0.000 0.984 2205 F HN 0.018 nan 8.300 nan 0.000 0.472 2206 P HA -0.218 nan 4.420 nan 0.000 0.215 2206 P C 1.739 179.078 177.300 0.065 0.000 1.157 2206 P CA 1.658 64.780 63.100 0.036 0.000 0.874 2206 P CB -0.109 31.663 31.700 0.121 0.000 0.790 2207 L N -1.611 119.730 121.223 0.197 0.000 2.217 2207 L HA -0.078 4.263 4.340 0.001 0.000 0.211 2207 L C 2.421 179.380 176.870 0.147 0.000 1.107 2207 L CA 0.961 55.929 54.840 0.213 0.000 0.783 2207 L CB -0.609 41.693 42.059 0.405 0.000 0.919 2207 L HN -0.022 nan 8.230 nan 0.000 0.442 2208 I N -0.148 120.597 120.570 0.291 0.000 2.439 2208 I HA -0.238 3.933 4.170 0.001 0.000 0.251 2208 I C 2.757 178.953 176.117 0.132 0.000 1.139 2208 I CA 0.977 62.462 61.300 0.308 0.000 1.438 2208 I CB -0.022 38.235 38.000 0.428 0.000 1.085 2208 I HN 0.204 nan 8.210 nan 0.000 0.427 2209 R N 0.586 121.130 120.500 0.073 0.000 2.092 2209 R HA -0.118 4.223 4.340 0.001 0.000 0.231 2209 R C 2.340 178.559 176.300 -0.136 0.000 1.119 2209 R CA 1.367 57.443 56.100 -0.040 0.000 0.970 2209 R CB -0.474 29.730 30.300 -0.160 0.000 0.864 2209 R HN 0.411 nan 8.270 nan 0.000 0.440 2210 A N 1.504 124.172 122.820 -0.253 0.000 1.902 2210 A HA -0.107 4.214 4.320 0.001 0.000 0.217 2210 A C 2.419 179.700 177.584 -0.505 0.000 1.181 2210 A CA 1.636 53.365 52.037 -0.513 0.000 0.623 2210 A CB -0.623 17.816 19.000 -0.936 0.000 0.818 2210 A HN 0.379 nan 8.150 nan 0.000 0.443 2211 A N 0.009 122.622 122.820 -0.346 0.000 1.883 2211 A HA -0.092 4.229 4.320 0.001 0.000 0.217 2211 A C 2.345 179.906 177.584 -0.037 0.000 1.186 2211 A CA 2.652 54.610 52.037 -0.131 0.000 0.624 2211 A CB -1.333 17.499 19.000 -0.281 0.000 0.822 2211 A HN 1.182 nan 8.150 nan 0.000 0.444 2212 V N -2.744 117.173 119.914 0.005 0.000 2.548 2212 V HA 0.085 4.206 4.120 0.001 0.000 0.249 2212 V C 2.498 178.655 176.094 0.105 0.000 1.055 2212 V CA 1.584 63.922 62.300 0.063 0.000 1.065 2212 V CB -1.358 30.482 31.823 0.028 0.000 0.681 2212 V HN 0.517 nan 8.190 nan 0.000 0.462 2213 A N 0.493 123.323 122.820 0.017 0.000 1.930 2213 A HA -0.036 4.284 4.320 0.001 0.000 0.217 2213 A C 2.348 179.995 177.584 0.105 0.000 1.175 2213 A CA 2.076 54.144 52.037 0.051 0.000 0.627 2213 A CB -0.726 18.232 19.000 -0.071 0.000 0.815 2213 A HN 0.437 nan 8.150 nan 0.000 0.443 2214 V N -0.951 118.942 119.914 -0.035 0.000 2.323 2214 V HA 0.276 4.397 4.120 0.001 0.000 0.244 2214 V C 1.333 177.329 176.094 -0.163 0.000 1.041 2214 V CA 1.392 63.660 62.300 -0.052 0.000 1.025 2214 V CB -1.167 30.616 31.823 -0.067 0.000 0.656 2214 V HN 1.259 nan 8.190 nan 0.000 0.451 2215 G N -0.322 108.295 108.800 -0.305 0.000 3.305 2215 G HA2 0.103 4.064 3.960 0.001 0.000 0.649 2215 G HA3 0.103 4.064 3.960 0.001 0.000 0.649 2215 G C -0.758 173.922 174.900 -0.368 0.000 1.255 2215 G CA -0.638 43.960 45.100 -0.837 0.000 1.137 2215 G HN 0.967 nan 8.290 nan 0.000 0.535 2216 C N 0.263 119.464 119.300 -0.165 0.000 3.318 2216 C HA 0.894 5.355 4.460 0.001 0.000 0.329 2216 C C 0.588 175.658 174.990 0.134 0.000 1.449 2216 C CA -0.476 58.553 59.018 0.018 0.000 1.397 2216 C CB 1.864 29.677 27.740 0.122 0.000 1.810 2216 C HN 0.616 nan 8.230 nan 0.000 0.449 2217 D N 0.195 120.645 120.400 0.084 0.000 2.360 2217 D HA 0.400 5.040 4.640 0.001 0.000 0.210 2217 D C 0.745 176.893 176.300 -0.252 0.000 1.047 2217 D CA 1.239 55.274 54.000 0.058 0.000 0.854 2217 D CB 1.019 41.861 40.800 0.069 0.000 0.936 2217 D HN 1.082 nan 8.370 nan 0.000 0.514 2218 G N -0.312 108.256 108.800 -0.386 0.000 2.368 2218 G HA2 0.393 4.354 3.960 0.001 0.000 0.293 2218 G HA3 0.393 4.354 3.960 0.001 0.000 0.293 2218 G C -1.776 172.911 174.900 -0.355 0.000 1.467 2218 G CA -0.546 43.995 45.100 -0.932 0.000 0.804 2218 G HN -0.057 nan 8.290 nan 0.000 0.535 2219 V N 0.054 119.782 119.914 -0.310 0.000 2.914 2219 V HA 0.780 4.901 4.120 0.001 0.000 0.314 2219 V C -1.275 174.825 176.094 0.010 0.000 1.084 2219 V CA -0.745 61.576 62.300 0.035 0.000 0.963 2219 V CB 2.033 33.987 31.823 0.219 0.000 1.025 2219 V HN 0.846 nan 8.190 nan 0.000 0.432 2220 F N 4.392 124.271 119.950 -0.119 0.000 2.477 2220 F HA 0.824 5.352 4.527 0.001 0.000 0.335 2220 F C -0.537 175.193 175.800 -0.117 0.000 1.130 2220 F CA -0.759 57.158 58.000 -0.139 0.000 0.948 2220 F CB 1.507 40.415 39.000 -0.154 0.000 1.154 2220 F HN 0.384 nan 8.300 nan 0.000 0.439 2221 M N 5.544 124.999 119.600 -0.241 0.000 2.271 2221 M HA 0.299 4.779 4.480 0.001 0.000 0.285 2221 M C -1.154 174.971 176.300 -0.290 0.000 1.059 2221 M CA -0.536 54.679 55.300 -0.142 0.000 0.940 2221 M CB 2.626 35.173 32.600 -0.089 0.000 1.636 2221 M HN 0.518 nan 8.290 nan 0.000 0.460 2222 E N 1.703 121.801 120.200 -0.170 0.000 2.229 2222 E HA 0.359 4.710 4.350 0.001 0.000 0.283 2222 E C -0.596 175.938 176.600 -0.110 0.000 1.030 2222 E CA -0.200 56.099 56.400 -0.168 0.000 0.836 2222 E CB 1.876 31.524 29.700 -0.087 0.000 1.068 2222 E HN 0.433 nan 8.360 nan 0.000 0.401 2223 T N 2.544 117.035 114.554 -0.105 0.000 2.876 2223 T HA 0.251 4.602 4.350 0.001 0.000 0.289 2223 T C -1.545 173.169 174.700 0.023 0.000 1.014 2223 T CA -0.629 61.444 62.100 -0.044 0.000 0.986 2223 T CB 1.090 69.918 68.868 -0.066 0.000 1.021 2223 T HN 0.442 nan 8.240 nan 0.000 0.458 2224 H N 3.817 122.856 119.070 -0.051 0.000 2.954 2224 H HA 0.354 4.911 4.556 0.001 0.000 0.361 2224 H C -2.481 172.834 175.328 -0.022 0.000 1.122 2224 H CA -1.716 54.315 56.048 -0.029 0.000 1.217 2224 H CB 2.676 32.422 29.762 -0.028 0.000 1.776 2224 H HN 0.324 nan 8.280 nan 0.000 0.533 2225 P HA -0.118 nan 4.420 nan 0.000 0.216 2225 P C -0.610 176.804 177.300 0.189 0.000 1.154 2225 P CA 1.570 64.711 63.100 0.068 0.000 0.865 2225 P CB 0.395 32.074 31.700 -0.035 0.000 0.789 2226 E N -2.645 117.820 120.200 0.441 0.000 3.132 2226 E HA 0.149 4.500 4.350 0.001 0.000 0.241 2226 E C -2.207 174.358 176.600 -0.058 0.000 1.196 2226 E CA -1.548 54.954 56.400 0.170 0.000 0.869 2226 E CB 0.988 30.757 29.700 0.115 0.000 1.387 2226 E HN 0.083 nan 8.360 nan 0.000 0.393 2227 P HA -0.321 nan 4.420 nan 0.000 0.218 2227 P C 1.145 178.299 177.300 -0.244 0.000 1.154 2227 P CA 1.614 64.564 63.100 -0.249 0.000 0.872 2227 P CB 0.154 31.799 31.700 -0.092 0.000 0.790 2228 E N 0.240 120.358 120.200 -0.136 0.000 2.187 2228 E HA -0.232 4.119 4.350 0.001 0.000 0.199 2228 E C 1.335 177.864 176.600 -0.119 0.000 1.004 2228 E CA 1.309 57.650 56.400 -0.098 0.000 0.813 2228 E CB -0.751 28.916 29.700 -0.054 0.000 0.736 2228 E HN 0.338 nan 8.360 nan 0.000 0.468 2229 K N 0.448 120.749 120.400 -0.166 0.000 2.353 2229 K HA 0.301 4.622 4.320 0.001 0.000 0.195 2229 K C 0.472 176.938 176.600 -0.223 0.000 1.031 2229 K CA 0.171 56.373 56.287 -0.140 0.000 1.079 2229 K CB 0.754 33.220 32.500 -0.056 0.000 0.857 2229 K HN 0.114 nan 8.250 nan 0.000 0.535 2230 A N 1.335 123.894 122.820 -0.434 0.000 2.561 2230 A HA 0.002 4.323 4.320 0.001 0.000 0.234 2230 A C 0.858 178.332 177.584 -0.183 0.000 1.055 2230 A CA 0.206 51.994 52.037 -0.416 0.000 0.756 2230 A CB 0.020 18.744 19.000 -0.461 0.000 0.986 2230 A HN 0.308 nan 8.150 nan 0.000 0.505 2231 L N 1.346 122.477 121.223 -0.153 0.000 2.592 2231 L HA 0.180 4.520 4.340 0.001 0.000 0.227 2231 L C 0.905 177.791 176.870 0.025 0.000 1.127 2231 L CA 0.535 55.285 54.840 -0.151 0.000 0.884 2231 L CB -0.279 41.465 42.059 -0.526 0.000 1.065 2231 L HN 0.646 nan 8.230 nan 0.000 0.457 2232 S N -0.548 115.174 115.700 0.036 0.000 2.533 2232 S HA 0.252 4.723 4.470 0.001 0.000 0.271 2232 S C -0.959 173.663 174.600 0.037 0.000 1.143 2232 S CA -0.690 57.567 58.200 0.094 0.000 0.891 2232 S CB 1.012 64.319 63.200 0.179 0.000 1.105 2232 S HN 0.286 nan 8.310 nan 0.000 0.468 2233 D N 2.020 122.442 120.400 0.037 0.000 2.704 2233 D HA -0.184 4.457 4.640 0.001 0.000 0.232 2233 D C 1.085 177.361 176.300 -0.040 0.000 1.183 2233 D CA 0.977 54.977 54.000 0.001 0.000 0.647 2233 D CB -1.130 39.660 40.800 -0.017 0.000 1.013 2233 D HN 0.679 nan 8.370 nan 0.000 0.415 2234 A N -0.261 122.532 122.820 -0.045 0.000 1.969 2234 A HA -0.118 4.203 4.320 0.001 0.000 0.218 2234 A C 2.305 179.853 177.584 -0.061 0.000 1.169 2234 A CA 1.565 53.554 52.037 -0.081 0.000 0.635 2234 A CB 0.034 18.988 19.000 -0.077 0.000 0.810 2234 A HN 0.315 nan 8.150 nan 0.000 0.445 2235 S N -0.751 114.929 115.700 -0.034 0.000 2.522 2235 S HA -0.045 4.425 4.470 0.001 0.000 0.227 2235 S C 1.725 176.311 174.600 -0.023 0.000 0.986 2235 S CA 1.493 59.681 58.200 -0.021 0.000 0.929 2235 S CB -0.153 63.047 63.200 0.001 0.000 0.769 2235 S HN 0.898 nan 8.310 nan 0.000 0.529 2236 T N -1.823 112.707 114.554 -0.041 0.000 2.958 2236 T HA 0.242 4.593 4.350 0.001 0.000 0.256 2236 T C 0.386 175.045 174.700 -0.069 0.000 0.983 2236 T CA -0.313 61.756 62.100 -0.052 0.000 0.924 2236 T CB -0.024 68.796 68.868 -0.080 0.000 1.136 2236 T HN 0.117 nan 8.240 nan 0.000 0.506 2237 Q N 1.318 121.076 119.800 -0.070 0.000 2.311 2237 Q HA 0.348 4.689 4.340 0.001 0.000 0.272 2237 Q C -0.775 175.203 176.000 -0.036 0.000 1.012 2237 Q CA -0.409 55.360 55.803 -0.056 0.000 0.891 2237 Q CB 0.982 29.699 28.738 -0.035 0.000 1.201 2237 Q HN 0.330 nan 8.270 nan 0.000 0.391 2238 L N 6.039 127.241 121.223 -0.036 0.000 2.367 2238 L HA 0.239 4.580 4.340 0.001 0.000 0.275 2238 L C -2.331 174.530 176.870 -0.015 0.000 1.129 2238 L CA -1.429 53.390 54.840 -0.034 0.000 0.839 2238 L CB 0.657 42.685 42.059 -0.051 0.000 1.133 2238 L HN 0.402 nan 8.230 nan 0.000 0.453 2239 P HA 0.014 nan 4.420 nan 0.000 0.267 2239 P C 0.941 178.237 177.300 -0.006 0.000 1.205 2239 P CA 0.026 63.129 63.100 0.004 0.000 0.765 2239 P CB 0.628 32.326 31.700 -0.005 0.000 0.828 2240 L N 2.850 124.077 121.223 0.006 0.000 2.051 2240 L HA -0.289 4.051 4.340 0.001 0.000 0.214 2240 L C 2.111 178.972 176.870 -0.015 0.000 1.076 2240 L CA 2.580 57.414 54.840 -0.011 0.000 0.758 2240 L CB -0.692 41.358 42.059 -0.014 0.000 0.890 2240 L HN 0.459 nan 8.230 nan 0.000 0.433 2241 S N -1.555 114.138 115.700 -0.010 0.000 2.469 2241 S HA -0.236 4.235 4.470 0.001 0.000 0.238 2241 S C 1.612 176.201 174.600 -0.018 0.000 0.998 2241 S CA 0.970 59.164 58.200 -0.010 0.000 0.957 2241 S CB -0.226 62.971 63.200 -0.005 0.000 0.764 2241 S HN 0.571 nan 8.310 nan 0.000 0.514 2242 Q N -0.333 119.446 119.800 -0.035 0.000 2.392 2242 Q HA 0.299 4.640 4.340 0.001 0.000 0.203 2242 Q C 1.739 177.683 176.000 -0.094 0.000 0.917 2242 Q CA -0.019 55.743 55.803 -0.068 0.000 0.939 2242 Q CB -0.096 28.588 28.738 -0.090 0.000 1.063 2242 Q HN 0.435 nan 8.270 nan 0.000 0.516 2243 L N 1.586 122.774 121.223 -0.059 0.000 1.989 2243 L HA -0.231 4.110 4.340 0.001 0.000 0.211 2243 L C 2.165 179.017 176.870 -0.031 0.000 1.071 2243 L CA 1.993 56.803 54.840 -0.051 0.000 0.749 2243 L CB -0.457 41.594 42.059 -0.013 0.000 0.890 2243 L HN 0.221 nan 8.230 nan 0.000 0.431 2244 E N -0.978 119.239 120.200 0.027 0.000 2.049 2244 E HA -0.238 4.113 4.350 0.001 0.000 0.198 2244 E C 2.060 178.696 176.600 0.060 0.000 1.007 2244 E CA 1.343 57.808 56.400 0.109 0.000 0.809 2244 E CB -0.539 29.256 29.700 0.159 0.000 0.749 2244 E HN 0.630 nan 8.360 nan 0.000 0.450 2245 G N 1.231 110.038 108.800 0.012 0.000 2.440 2245 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 2245 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 2245 G C 1.617 176.467 174.900 -0.083 0.000 1.154 2245 G CA 0.960 46.056 45.100 -0.005 0.000 0.767 2245 G HN 0.270 nan 8.290 nan 0.000 0.552 2246 I N 0.365 120.790 120.570 -0.242 0.000 2.315 2246 I HA -0.101 4.070 4.170 0.001 0.000 0.248 2246 I C 2.649 178.687 176.117 -0.132 0.000 1.117 2246 I CA 0.696 61.769 61.300 -0.377 0.000 1.404 2246 I CB -0.170 37.526 38.000 -0.508 0.000 1.071 2246 I HN 0.171 nan 8.210 nan 0.000 0.419 2247 I N 0.566 121.043 120.570 -0.155 0.000 2.179 2247 I HA -0.278 3.893 4.170 0.001 0.000 0.242 2247 I C 2.623 178.578 176.117 -0.270 0.000 1.088 2247 I CA 1.270 62.421 61.300 -0.247 0.000 1.357 2247 I CB -0.311 37.427 38.000 -0.436 0.000 1.051 2247 I HN 0.204 nan 8.210 nan 0.000 0.409 2248 E N 1.615 121.715 120.200 -0.167 0.000 2.085 2248 E HA -0.221 4.129 4.350 0.001 0.000 0.194 2248 E C 2.073 178.701 176.600 0.047 0.000 0.994 2248 E CA 1.841 58.260 56.400 0.031 0.000 0.801 2248 E CB -0.214 29.611 29.700 0.207 0.000 0.743 2248 E HN 0.415 nan 8.360 nan 0.000 0.453 2249 A N 1.214 124.085 122.820 0.085 0.000 1.877 2249 A HA -0.143 4.178 4.320 0.001 0.000 0.216 2249 A C 2.396 180.036 177.584 0.093 0.000 1.186 2249 A CA 1.856 53.988 52.037 0.157 0.000 0.620 2249 A CB -1.041 18.207 19.000 0.415 0.000 0.822 2249 A HN 0.537 nan 8.150 nan 0.000 0.443 2250 I N -2.826 117.781 120.570 0.063 0.000 2.546 2250 I HA -0.105 4.066 4.170 0.001 0.000 0.255 2250 I C 2.011 178.035 176.117 -0.155 0.000 1.163 2250 I CA 1.062 62.352 61.300 -0.017 0.000 1.457 2250 I CB -0.405 37.600 38.000 0.008 0.000 1.092 2250 I HN 0.201 nan 8.210 nan 0.000 0.434 2251 L N 1.108 122.240 121.223 -0.152 0.000 2.072 2251 L HA -0.101 4.240 4.340 0.001 0.000 0.205 2251 L C 2.672 179.489 176.870 -0.089 0.000 1.079 2251 L CA 1.449 56.188 54.840 -0.167 0.000 0.752 2251 L CB -0.536 41.473 42.059 -0.084 0.000 0.906 2251 L HN 0.258 nan 8.230 nan 0.000 0.436 2252 E N 0.424 120.605 120.200 -0.031 0.000 2.047 2252 E HA -0.204 4.146 4.350 0.001 0.000 0.191 2252 E C 2.271 178.850 176.600 -0.034 0.000 0.987 2252 E CA 1.220 57.611 56.400 -0.014 0.000 0.799 2252 E CB -0.081 29.629 29.700 0.017 0.000 0.752 2252 E HN 0.437 nan 8.360 nan 0.000 0.449 2253 I N 0.840 121.389 120.570 -0.035 0.000 2.226 2253 I HA -0.284 3.887 4.170 0.001 0.000 0.245 2253 I C 2.751 178.838 176.117 -0.050 0.000 1.100 2253 I CA 1.079 62.358 61.300 -0.037 0.000 1.374 2253 I CB -0.263 37.719 38.000 -0.030 0.000 1.057 2253 I HN 0.047 nan 8.210 nan 0.000 0.413 2254 R N 1.027 121.478 120.500 -0.083 0.000 2.083 2254 R HA -0.237 4.104 4.340 0.001 0.000 0.237 2254 R C 2.377 178.597 176.300 -0.134 0.000 1.137 2254 R CA 1.706 57.752 56.100 -0.090 0.000 0.951 2254 R CB -0.285 29.880 30.300 -0.225 0.000 0.851 2254 R HN 0.258 nan 8.270 nan 0.000 0.434 2255 E N 0.313 120.444 120.200 -0.114 0.000 2.070 2255 E HA -0.174 4.177 4.350 0.001 0.000 0.197 2255 E C 1.879 178.404 176.600 -0.125 0.000 1.004 2255 E CA 1.867 58.204 56.400 -0.105 0.000 0.805 2255 E CB -0.066 29.597 29.700 -0.062 0.000 0.744 2255 E HN 0.291 nan 8.360 nan 0.000 0.451 2256 V N 0.946 120.805 119.914 -0.091 0.000 2.323 2256 V HA -0.165 3.956 4.120 0.001 0.000 0.244 2256 V C 2.544 178.592 176.094 -0.076 0.000 1.041 2256 V CA 1.699 63.959 62.300 -0.067 0.000 1.025 2256 V CB -0.784 31.029 31.823 -0.017 0.000 0.656 2256 V HN 0.344 nan 8.190 nan 0.000 0.451 2257 A N 0.794 123.560 122.820 -0.090 0.000 1.968 2257 A HA -0.152 4.169 4.320 0.001 0.000 0.217 2257 A C 2.503 179.776 177.584 -0.518 0.000 1.169 2257 A CA 1.731 53.721 52.037 -0.078 0.000 0.638 2257 A CB -0.710 18.312 19.000 0.037 0.000 0.812 2257 A HN 0.671 nan 8.150 nan 0.000 0.446 2258 S N 0.524 115.697 115.700 -0.879 0.000 2.407 2258 S HA -0.300 4.171 4.470 0.001 0.000 0.235 2258 S C 1.851 175.969 174.600 -0.803 0.000 1.036 2258 S CA 1.768 59.107 58.200 -1.435 0.000 1.013 2258 S CB -0.503 62.309 63.200 -0.647 0.000 0.820 2258 S HN 0.662 nan 8.310 nan 0.000 0.476 2259 K N 0.413 120.467 120.400 -0.576 0.000 2.211 2259 K HA -0.139 4.182 4.320 0.001 0.000 0.204 2259 K C 0.828 177.031 176.600 -0.662 0.000 1.047 2259 K CA 1.468 57.386 56.287 -0.615 0.000 0.935 2259 K CB -0.221 31.805 32.500 -0.789 0.000 0.728 2259 K HN 0.672 nan 8.250 nan 0.000 0.452 2260 Y N -1.004 119.186 120.300 -0.183 0.000 2.467 2260 Y HA 0.148 4.699 4.550 0.001 0.000 0.250 2260 Y C -0.285 175.665 175.900 0.083 0.000 1.155 2260 Y CA -1.033 57.039 58.100 -0.046 0.000 1.249 2260 Y CB 0.207 38.650 38.460 -0.028 0.000 1.146 2260 Y HN -0.145 nan 8.280 nan 0.000 0.524 2261 Y N 2.268 122.613 120.300 0.076 0.000 2.717 2261 Y HA 0.049 4.600 4.550 0.001 0.000 0.330 2261 Y C 0.736 176.657 175.900 0.035 0.000 1.217 2261 Y CA -0.894 57.235 58.100 0.049 0.000 1.506 2261 Y CB -0.074 38.402 38.460 0.027 0.000 1.268 2261 Y HN 0.137 nan 8.280 nan 0.000 0.561 2262 E N 0.730 121.040 120.200 0.182 0.000 2.383 2262 E HA 0.158 4.508 4.350 0.001 0.000 0.264 2262 E C -0.080 176.561 176.600 0.068 0.000 1.050 2262 E CA -0.064 56.394 56.400 0.097 0.000 0.896 2262 E CB 0.335 30.069 29.700 0.057 0.000 0.982 2262 E HN 0.442 nan 8.360 nan 0.000 0.424 2263 T N 3.274 117.856 114.554 0.046 0.000 2.884 2263 T HA 0.245 4.596 4.350 0.001 0.000 0.298 2263 T C 0.849 175.553 174.700 0.006 0.000 0.998 2263 T CA -0.347 61.770 62.100 0.029 0.000 1.124 2263 T CB 0.037 68.919 68.868 0.024 0.000 0.931 2263 T HN 0.576 nan 8.240 nan 0.000 0.531 2264 I N 0.000 120.567 120.570 -0.005 0.000 2.984 2264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 2264 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 2264 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 2264 I HN 0.000 nan 8.210 nan 0.000 0.494