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 1pcw_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 ATHSVQLPXX 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 0.000 176.688 176.600 0.147 0.000 0.988 2003 K CA 0.000 56.360 56.287 0.121 0.000 0.838 2003 K CB 0.000 32.560 32.500 0.100 0.000 1.064 2004 F N 2.384 122.336 119.950 0.004 0.000 2.529 2004 F HA 0.234 4.761 4.527 0.001 0.000 0.365 2004 F C -0.225 175.527 175.800 -0.079 0.000 1.102 2004 F CA -0.429 57.560 58.000 -0.019 0.000 1.271 2004 F CB 0.452 39.431 39.000 -0.034 0.000 1.120 2004 F HN 0.342 nan 8.300 nan 0.000 0.579 2005 L N 6.628 127.478 121.223 -0.621 0.000 2.289 2005 L HA 0.521 4.861 4.340 0.001 0.000 0.285 2005 L C -1.139 175.342 176.870 -0.647 0.000 1.049 2005 L CA -0.360 54.179 54.840 -0.501 0.000 0.804 2005 L CB 1.447 43.296 42.059 -0.351 0.000 1.195 2005 L HN 0.404 nan 8.230 nan 0.000 0.428 2006 V N 6.767 126.384 119.914 -0.495 0.000 2.409 2006 V HA 0.418 4.538 4.120 0.001 0.000 0.290 2006 V C -0.120 175.809 176.094 -0.275 0.000 1.017 2006 V CA -0.443 61.604 62.300 -0.422 0.000 0.841 2006 V CB 1.429 32.892 31.823 -0.600 0.000 1.003 2006 V HN 0.541 nan 8.190 nan 0.000 0.426 2007 I N 4.606 125.036 120.570 -0.234 0.000 2.321 2007 I HA 0.809 4.979 4.170 0.001 0.000 0.291 2007 I C 0.338 176.220 176.117 -0.391 0.000 0.998 2007 I CA -0.096 61.059 61.300 -0.242 0.000 1.227 2007 I CB 1.497 39.393 38.000 -0.174 0.000 1.368 2007 I HN 0.696 nan 8.210 nan 0.000 0.466 2008 A N 4.572 127.187 122.820 -0.342 0.000 2.606 2008 A HA 1.001 5.322 4.320 0.001 0.000 0.293 2008 A C -0.445 176.823 177.584 -0.527 0.000 1.082 2008 A CA -0.233 51.558 52.037 -0.409 0.000 0.685 2008 A CB 1.995 20.879 19.000 -0.193 0.000 1.284 2008 A HN 0.933 nan 8.150 nan 0.000 0.408 2009 G N -0.232 108.250 108.800 -0.529 0.000 2.337 2009 G HA2 0.505 4.466 3.960 0.001 0.000 0.298 2009 G HA3 0.505 4.466 3.960 0.001 0.000 0.298 2009 G C -3.566 171.109 174.900 -0.375 0.000 1.335 2009 G CA -0.181 44.518 45.100 -0.668 0.000 0.875 2009 G HN 0.744 nan 8.290 nan 0.000 0.579 2010 P HA 0.227 nan 4.420 nan 0.000 0.275 2010 P C 1.304 178.600 177.300 -0.006 0.000 1.228 2010 P CA 0.004 63.077 63.100 -0.045 0.000 0.786 2010 P CB 1.653 33.367 31.700 0.022 0.000 0.927 2011 C N 3.044 122.384 119.300 0.066 0.000 2.393 2011 C HA 0.003 4.464 4.460 0.001 0.000 0.276 2011 C C 1.294 176.370 174.990 0.142 0.000 1.215 2011 C CA 1.697 60.779 59.018 0.107 0.000 1.743 2011 C CB -1.374 26.445 27.740 0.132 0.000 2.044 2011 C HN 0.701 nan 8.230 nan 0.000 0.464 2012 A N -0.630 122.311 122.820 0.201 0.000 2.380 2012 A HA 0.708 5.029 4.320 0.001 0.000 0.315 2012 A C -0.413 177.364 177.584 0.322 0.000 1.101 2012 A CA -0.590 51.614 52.037 0.279 0.000 0.771 2012 A CB 0.493 19.755 19.000 0.437 0.000 1.287 2012 A HN 0.421 nan 8.150 nan 0.000 0.436 2013 I N 2.149 122.943 120.570 0.374 0.000 2.270 2013 I HA 0.036 4.207 4.170 0.001 0.000 0.300 2013 I C 0.855 177.296 176.117 0.540 0.000 1.186 2013 I CA 0.295 61.845 61.300 0.417 0.000 1.431 2013 I CB -0.103 38.165 38.000 0.446 0.000 1.485 2013 I HN 0.863 nan 8.210 nan 0.000 0.650 2014 E N 2.830 123.273 120.200 0.405 0.000 2.268 2014 E HA -0.086 4.265 4.350 0.001 0.000 0.195 2014 E C 0.243 177.051 176.600 0.346 0.000 0.995 2014 E CA 0.580 57.185 56.400 0.342 0.000 0.836 2014 E CB 0.197 29.967 29.700 0.118 0.000 0.763 2014 E HN 0.740 nan 8.360 nan 0.000 0.491 2015 S N -1.341 114.537 115.700 0.296 0.000 2.715 2015 S HA -0.008 4.463 4.470 0.001 0.000 0.290 2015 S C 0.276 175.011 174.600 0.225 0.000 1.008 2015 S CA -0.655 57.689 58.200 0.240 0.000 0.850 2015 S CB 0.719 63.991 63.200 0.119 0.000 1.059 2015 S HN 0.220 nan 8.310 nan 0.000 0.455 2016 E N 1.073 121.384 120.200 0.186 0.000 2.265 2016 E HA -0.204 4.147 4.350 0.001 0.000 0.196 2016 E C 1.387 178.020 176.600 0.055 0.000 0.996 2016 E CA 1.299 57.727 56.400 0.047 0.000 0.832 2016 E CB -0.181 29.460 29.700 -0.098 0.000 0.756 2016 E HN 0.777 nan 8.360 nan 0.000 0.491 2017 E N 0.710 120.951 120.200 0.068 0.000 2.031 2017 E HA -0.227 4.123 4.350 0.001 0.000 0.193 2017 E C 2.108 178.738 176.600 0.049 0.000 0.994 2017 E CA 1.186 57.615 56.400 0.049 0.000 0.800 2017 E CB -0.108 29.619 29.700 0.045 0.000 0.752 2017 E HN 0.358 nan 8.360 nan 0.000 0.447 2018 L N 1.093 122.350 121.223 0.057 0.000 2.042 2018 L HA -0.191 4.150 4.340 0.001 0.000 0.210 2018 L C 2.159 179.069 176.870 0.066 0.000 1.076 2018 L CA 1.636 56.491 54.840 0.025 0.000 0.749 2018 L CB -0.422 41.649 42.059 0.021 0.000 0.893 2018 L HN 0.243 nan 8.230 nan 0.000 0.432 2019 L N -1.313 119.990 121.223 0.133 0.000 2.083 2019 L HA -0.227 4.114 4.340 0.001 0.000 0.209 2019 L C 2.544 179.451 176.870 0.061 0.000 1.083 2019 L CA 1.205 56.173 54.840 0.212 0.000 0.752 2019 L CB -0.666 41.498 42.059 0.175 0.000 0.899 2019 L HN 0.345 nan 8.230 nan 0.000 0.433 2020 L N -0.165 121.095 121.223 0.063 0.000 2.093 2020 L HA -0.200 4.141 4.340 0.001 0.000 0.208 2020 L C 2.710 179.627 176.870 0.078 0.000 1.085 2020 L CA 1.231 56.157 54.840 0.144 0.000 0.755 2020 L CB -0.466 41.672 42.059 0.132 0.000 0.904 2020 L HN 0.256 nan 8.230 nan 0.000 0.435 2021 K N 0.151 120.571 120.400 0.034 0.000 2.057 2021 K HA -0.139 4.182 4.320 0.001 0.000 0.207 2021 K C 1.978 178.546 176.600 -0.054 0.000 1.049 2021 K CA 1.290 57.571 56.287 -0.009 0.000 0.931 2021 K CB 0.100 32.589 32.500 -0.019 0.000 0.714 2021 K HN 0.077 nan 8.250 nan 0.000 0.440 2022 V N 0.389 120.299 119.914 -0.007 0.000 2.453 2022 V HA -0.116 4.005 4.120 0.001 0.000 0.247 2022 V C 2.365 178.463 176.094 0.007 0.000 1.048 2022 V CA 1.962 64.281 62.300 0.032 0.000 1.049 2022 V CB -0.711 31.190 31.823 0.131 0.000 0.672 2022 V HN 0.563 nan 8.190 nan 0.000 0.457 2023 G N -0.347 108.395 108.800 -0.096 0.000 2.442 2023 G HA2 -0.309 3.651 3.960 0.001 0.000 0.219 2023 G HA3 -0.309 3.651 3.960 0.001 0.000 0.219 2023 G C 1.511 175.745 174.900 -1.111 0.000 1.141 2023 G CA 1.025 45.787 45.100 -0.564 0.000 0.763 2023 G HN 0.595 nan 8.290 nan 0.000 0.554 2024 E N 0.144 119.763 120.200 -0.969 0.000 2.077 2024 E HA -0.179 4.172 4.350 0.001 0.000 0.193 2024 E C 2.279 178.637 176.600 -0.403 0.000 0.989 2024 E CA 1.403 57.359 56.400 -0.740 0.000 0.800 2024 E CB -0.116 29.449 29.700 -0.225 0.000 0.746 2024 E HN 0.405 nan 8.360 nan 0.000 0.452 2025 E N 0.771 120.810 120.200 -0.269 0.000 2.072 2025 E HA -0.117 4.233 4.350 0.001 0.000 0.190 2025 E C 1.921 178.393 176.600 -0.213 0.000 0.982 2025 E CA 1.192 57.485 56.400 -0.178 0.000 0.803 2025 E CB -0.253 29.382 29.700 -0.109 0.000 0.755 2025 E HN 0.419 nan 8.360 nan 0.000 0.453 2026 I N 0.289 120.722 120.570 -0.229 0.000 2.394 2026 I HA -0.207 3.964 4.170 0.001 0.000 0.251 2026 I C 2.184 178.057 176.117 -0.407 0.000 1.136 2026 I CA 0.982 62.121 61.300 -0.267 0.000 1.425 2026 I CB -0.212 37.749 38.000 -0.065 0.000 1.079 2026 I HN 0.067 nan 8.210 nan 0.000 0.425 2027 K N 1.548 121.723 120.400 -0.374 0.000 2.057 2027 K HA -0.176 4.144 4.320 0.001 0.000 0.206 2027 K C 2.188 178.646 176.600 -0.237 0.000 1.050 2027 K CA 1.451 57.566 56.287 -0.288 0.000 0.935 2027 K CB -0.279 32.052 32.500 -0.282 0.000 0.715 2027 K HN 0.081 nan 8.250 nan 0.000 0.439 2028 R N -0.293 120.072 120.500 -0.224 0.000 2.073 2028 R HA -0.099 4.241 4.340 0.001 0.000 0.234 2028 R C 1.931 178.114 176.300 -0.194 0.000 1.134 2028 R CA 1.535 57.536 56.100 -0.165 0.000 0.952 2028 R CB -0.361 29.861 30.300 -0.130 0.000 0.850 2028 R HN 0.143 nan 8.270 nan 0.000 0.433 2029 L N 0.605 121.682 121.223 -0.243 0.000 2.083 2029 L HA -0.126 4.215 4.340 0.001 0.000 0.209 2029 L C 2.508 179.201 176.870 -0.295 0.000 1.083 2029 L CA 1.778 56.513 54.840 -0.174 0.000 0.752 2029 L CB -0.943 41.033 42.059 -0.139 0.000 0.899 2029 L HN 0.207 nan 8.230 nan 0.000 0.433 2030 S N -1.024 114.286 115.700 -0.650 0.000 2.382 2030 S HA -0.167 4.304 4.470 0.001 0.000 0.228 2030 S C 1.895 176.475 174.600 -0.034 0.000 1.027 2030 S CA 1.124 59.086 58.200 -0.397 0.000 0.991 2030 S CB -0.072 62.945 63.200 -0.305 0.000 0.823 2030 S HN 0.432 nan 8.310 nan 0.000 0.469 2031 E N 0.888 121.032 120.200 -0.093 0.000 2.158 2031 E HA -0.019 4.331 4.350 0.001 0.000 0.191 2031 E C 1.964 178.514 176.600 -0.083 0.000 0.982 2031 E CA 0.669 57.037 56.400 -0.053 0.000 0.823 2031 E CB -0.213 29.448 29.700 -0.065 0.000 0.766 2031 E HN 0.602 nan 8.360 nan 0.000 0.468 2032 K N -0.239 120.055 120.400 -0.175 0.000 2.116 2032 K HA -0.004 4.316 4.320 0.001 0.000 0.203 2032 K C 0.072 176.406 176.600 -0.443 0.000 1.052 2032 K CA 0.510 56.568 56.287 -0.382 0.000 0.952 2032 K CB 0.173 32.299 32.500 -0.623 0.000 0.729 2032 K HN -0.074 nan 8.250 nan 0.000 0.446 2033 F N 1.734 121.765 119.950 0.134 0.000 2.319 2033 F HA 0.293 4.821 4.527 0.001 0.000 0.356 2033 F C 0.658 176.591 175.800 0.221 0.000 1.100 2033 F CA -0.890 57.230 58.000 0.200 0.000 1.220 2033 F CB 1.325 40.511 39.000 0.310 0.000 1.506 2033 F HN -0.224 nan 8.300 nan 0.000 0.512 2034 K N 1.248 121.796 120.400 0.247 0.000 2.283 2034 K HA -0.126 4.195 4.320 0.001 0.000 0.202 2034 K C 1.734 178.451 176.600 0.195 0.000 1.048 2034 K CA 0.771 57.175 56.287 0.194 0.000 0.948 2034 K CB 0.025 32.593 32.500 0.113 0.000 0.742 2034 K HN 0.592 nan 8.250 nan 0.000 0.458 2035 E N 0.732 121.056 120.200 0.207 0.000 2.502 2035 E HA -0.014 4.337 4.350 0.001 0.000 0.194 2035 E C 0.094 176.793 176.600 0.164 0.000 1.062 2035 E CA 0.107 56.605 56.400 0.162 0.000 0.867 2035 E CB 0.002 29.785 29.700 0.139 0.000 0.888 2035 E HN -0.152 nan 8.360 nan 0.000 0.510 2036 V N 1.517 121.549 119.914 0.196 0.000 2.513 2036 V HA 0.216 4.336 4.120 0.001 0.000 0.299 2036 V C -0.205 175.919 176.094 0.049 0.000 1.035 2036 V CA -0.859 61.481 62.300 0.067 0.000 0.889 2036 V CB 1.821 33.576 31.823 -0.113 0.000 0.988 2036 V HN 0.141 nan 8.190 nan 0.000 0.440 2037 E N 3.488 123.656 120.200 -0.054 0.000 2.081 2037 E HA 0.402 4.752 4.350 0.001 0.000 0.281 2037 E C -1.452 175.082 176.600 -0.110 0.000 0.986 2037 E CA -0.436 55.970 56.400 0.010 0.000 0.796 2037 E CB 0.622 30.331 29.700 0.014 0.000 1.085 2037 E HN 0.498 nan 8.360 nan 0.000 0.398 2038 F N 2.928 122.904 119.950 0.042 0.000 2.385 2038 F HA 0.353 4.881 4.527 0.001 0.000 0.336 2038 F C -0.000 175.811 175.800 0.018 0.000 1.100 2038 F CA -0.552 57.461 58.000 0.022 0.000 1.116 2038 F CB 1.519 40.548 39.000 0.048 0.000 1.166 2038 F HN 0.131 nan 8.300 nan 0.000 0.511 2039 V N 4.066 124.074 119.914 0.157 0.000 2.569 2039 V HA 0.222 4.343 4.120 0.001 0.000 0.301 2039 V C -0.845 175.314 176.094 0.108 0.000 1.044 2039 V CA -1.033 61.331 62.300 0.106 0.000 0.874 2039 V CB 1.660 33.480 31.823 -0.004 0.000 1.002 2039 V HN 0.548 nan 8.190 nan 0.000 0.424 2040 F N 5.708 125.672 119.950 0.024 0.000 2.456 2040 F HA 0.570 5.097 4.527 0.001 0.000 0.358 2040 F C 0.237 176.030 175.800 -0.012 0.000 1.095 2040 F CA 0.307 58.306 58.000 -0.002 0.000 1.216 2040 F CB 0.559 39.567 39.000 0.013 0.000 1.125 2040 F HN 0.399 nan 8.300 nan 0.000 0.549 2041 K N 4.546 124.599 120.400 -0.578 0.000 2.371 2041 K HA 0.606 4.926 4.320 0.001 0.000 0.251 2041 K C -1.722 174.654 176.600 -0.374 0.000 0.934 2041 K CA -0.487 55.612 56.287 -0.314 0.000 0.798 2041 K CB 1.890 34.228 32.500 -0.271 0.000 1.204 2041 K HN 0.682 nan 8.250 nan 0.000 0.427 2042 S N 1.182 116.850 115.700 -0.054 0.000 2.579 2042 S HA 0.327 4.798 4.470 0.001 0.000 0.290 2042 S C -1.719 172.957 174.600 0.127 0.000 1.123 2042 S CA -0.524 57.702 58.200 0.043 0.000 0.894 2042 S CB 0.999 64.288 63.200 0.148 0.000 1.095 2042 S HN 0.504 nan 8.310 nan 0.000 0.450 2043 S N 3.417 119.180 115.700 0.106 0.000 2.499 2043 S HA 0.359 4.830 4.470 0.001 0.000 0.279 2043 S C 0.850 175.505 174.600 0.091 0.000 1.219 2043 S CA -0.588 57.629 58.200 0.028 0.000 1.062 2043 S CB 0.288 63.473 63.200 -0.026 0.000 0.978 2043 S HN 0.688 nan 8.310 nan 0.000 0.489 2044 F N 0.579 120.629 119.950 0.167 0.000 2.661 2044 F HA 0.410 4.937 4.527 0.001 0.000 0.298 2044 F C 0.407 176.274 175.800 0.111 0.000 1.137 2044 F CA -0.274 57.831 58.000 0.175 0.000 1.454 2044 F CB -0.056 39.041 39.000 0.162 0.000 1.103 2044 F HN 0.453 nan 8.300 nan 0.000 0.577 2045 D N 0.169 120.373 120.400 -0.325 0.000 2.937 2045 D HA 0.223 4.864 4.640 0.001 0.000 0.215 2045 D C -1.517 174.558 176.300 -0.374 0.000 1.274 2045 D CA -0.642 53.188 54.000 -0.283 0.000 0.869 2045 D CB 1.268 41.951 40.800 -0.196 0.000 1.675 2045 D HN -0.170 nan 8.370 nan 0.000 0.538 2046 K N 2.954 123.171 120.400 -0.305 0.000 2.231 2046 K HA 0.527 4.848 4.320 0.001 0.000 0.255 2046 K C 0.382 176.805 176.600 -0.295 0.000 1.108 2046 K CA -0.365 55.779 56.287 -0.238 0.000 0.997 2046 K CB 0.925 33.345 32.500 -0.134 0.000 1.549 2046 K HN 0.454 nan 8.250 nan 0.000 0.419 2047 A N 2.624 125.161 122.820 -0.470 0.000 2.235 2047 A HA -0.084 4.237 4.320 0.001 0.000 0.208 2047 A C 0.957 178.437 177.584 -0.172 0.000 1.172 2047 A CA 0.619 52.412 52.037 -0.408 0.000 0.786 2047 A CB -0.570 17.984 19.000 -0.743 0.000 0.804 2047 A HN 0.806 nan 8.150 nan 0.000 0.479 2048 N N -1.301 117.341 118.700 -0.096 0.000 2.433 2048 N HA 0.130 4.870 4.740 0.001 0.000 0.270 2048 N C -0.370 175.170 175.510 0.049 0.000 1.354 2048 N CA -0.749 52.322 53.050 0.035 0.000 0.889 2048 N CB 0.506 39.093 38.487 0.168 0.000 1.285 2048 N HN -0.063 nan 8.380 nan 0.000 0.503 2049 R N 0.647 121.143 120.500 -0.006 0.000 2.734 2049 R HA 0.002 4.343 4.340 0.001 0.000 0.266 2049 R C 1.174 177.490 176.300 0.027 0.000 1.044 2049 R CA 0.045 56.153 56.100 0.013 0.000 1.128 2049 R CB 1.067 31.363 30.300 -0.007 0.000 1.010 2049 R HN 0.224 nan 8.270 nan 0.000 0.461 2050 S N 0.683 116.408 115.700 0.041 0.000 2.368 2050 S HA -0.096 4.375 4.470 0.001 0.000 0.224 2050 S C 0.900 175.501 174.600 0.003 0.000 1.029 2050 S CA 1.214 59.433 58.200 0.032 0.000 0.988 2050 S CB 0.143 63.369 63.200 0.042 0.000 0.838 2050 S HN 0.599 nan 8.310 nan 0.000 0.462 2051 S N -0.175 115.527 115.700 0.004 0.000 2.525 2051 S HA 0.412 4.883 4.470 0.001 0.000 0.290 2051 S C 0.637 175.197 174.600 -0.067 0.000 1.152 2051 S CA -0.679 57.508 58.200 -0.021 0.000 1.072 2051 S CB 1.136 64.353 63.200 0.028 0.000 1.027 2051 S HN 0.349 nan 8.310 nan 0.000 0.500 2052 I N 4.020 124.486 120.570 -0.173 0.000 2.614 2052 I HA 0.009 4.180 4.170 0.001 0.000 0.258 2052 I C 1.176 177.156 176.117 -0.228 0.000 1.189 2052 I CA 1.698 62.856 61.300 -0.237 0.000 1.462 2052 I CB -0.334 37.456 38.000 -0.350 0.000 1.092 2052 I HN 0.834 nan 8.210 nan 0.000 0.442 2053 H N -1.140 117.935 119.070 0.007 0.000 2.524 2053 H HA 0.335 4.892 4.556 0.001 0.000 0.280 2053 H C 0.752 176.099 175.328 0.031 0.000 1.018 2053 H CA -0.275 55.782 56.048 0.016 0.000 1.165 2053 H CB 0.139 29.911 29.762 0.016 0.000 1.411 2053 H HN 0.153 nan 8.280 nan 0.000 0.569 2054 S N 0.383 116.146 115.700 0.106 0.000 2.687 2054 S HA 0.141 4.612 4.470 0.001 0.000 0.283 2054 S C -0.378 174.290 174.600 0.113 0.000 1.170 2054 S CA -0.830 57.437 58.200 0.111 0.000 1.008 2054 S CB 0.923 64.172 63.200 0.082 0.000 1.026 2054 S HN 0.260 nan 8.310 nan 0.000 0.541 2055 F N 2.048 121.998 119.950 0.001 0.000 2.543 2055 F HA 0.191 4.719 4.527 0.001 0.000 0.375 2055 F C 1.260 177.040 175.800 -0.033 0.000 1.075 2055 F CA 0.287 58.273 58.000 -0.022 0.000 1.225 2055 F CB 0.375 39.364 39.000 -0.018 0.000 1.099 2055 F HN 0.560 nan 8.300 nan 0.000 0.561 2056 R N 3.219 123.208 120.500 -0.851 0.000 2.140 2056 R HA 0.475 4.815 4.340 0.001 0.000 0.200 2056 R C 0.580 176.262 176.300 -1.029 0.000 1.069 2056 R CA 0.207 55.883 56.100 -0.705 0.000 1.088 2056 R CB 0.202 30.273 30.300 -0.380 0.000 1.012 2056 R HN 0.894 nan 8.270 nan 0.000 0.500 2057 G N -0.678 107.299 108.800 -1.372 0.000 2.362 2057 G HA2 -0.072 3.888 3.960 0.001 0.000 0.288 2057 G HA3 -0.072 3.888 3.960 0.001 0.000 0.288 2057 G C -1.156 173.445 174.900 -0.498 0.000 1.305 2057 G CA -0.846 43.744 45.100 -0.851 0.000 0.910 2057 G HN 0.310 nan 8.290 nan 0.000 0.518 2058 H N 0.226 119.311 119.070 0.025 0.000 2.520 2058 H HA 0.513 5.069 4.556 0.001 0.000 0.284 2058 H C 1.185 176.563 175.328 0.084 0.000 1.037 2058 H CA 1.069 57.102 56.048 -0.025 0.000 1.168 2058 H CB 0.543 30.100 29.762 -0.342 0.000 1.497 2058 H HN 1.752 nan 8.280 nan 0.000 0.547 2059 G N 0.151 109.084 108.800 0.221 0.000 2.662 2059 G HA2 -0.230 3.731 3.960 0.001 0.000 0.686 2059 G HA3 -0.230 3.731 3.960 0.001 0.000 0.686 2059 G C 0.203 175.271 174.900 0.279 0.000 1.271 2059 G CA -0.291 44.956 45.100 0.245 0.000 0.816 2059 G HN 0.203 nan 8.290 nan 0.000 0.608 2060 L N 0.448 121.744 121.223 0.122 0.000 2.017 2060 L HA 0.104 4.444 4.340 0.001 0.000 0.208 2060 L C 2.599 179.377 176.870 -0.153 0.000 1.073 2060 L CA 3.030 57.672 54.840 -0.331 0.000 0.745 2060 L CB -0.843 40.917 42.059 -0.498 0.000 0.894 2060 L HN 0.803 nan 8.230 nan 0.000 0.432 2061 E N -1.462 118.744 120.200 0.010 0.000 2.058 2061 E HA -0.306 4.044 4.350 0.001 0.000 0.194 2061 E C 2.147 178.795 176.600 0.080 0.000 0.997 2061 E CA 1.825 58.247 56.400 0.036 0.000 0.801 2061 E CB -0.487 29.256 29.700 0.072 0.000 0.746 2061 E HN 0.621 nan 8.360 nan 0.000 0.450 2062 Y N 1.231 121.563 120.300 0.054 0.000 2.224 2062 Y HA -0.171 4.380 4.550 0.001 0.000 0.289 2062 Y C 2.289 178.243 175.900 0.091 0.000 1.146 2062 Y CA 1.807 59.952 58.100 0.075 0.000 1.182 2062 Y CB -0.488 38.045 38.460 0.123 0.000 0.983 2062 Y HN -0.006 nan 8.280 nan 0.000 0.524 2063 G N -0.689 108.269 108.800 0.263 0.000 2.404 2063 G HA2 -0.220 3.741 3.960 0.001 0.000 0.215 2063 G HA3 -0.220 3.741 3.960 0.001 0.000 0.215 2063 G C 1.667 176.614 174.900 0.079 0.000 1.174 2063 G CA 1.226 46.470 45.100 0.240 0.000 0.780 2063 G HN 0.340 nan 8.290 nan 0.000 0.537 2064 V N 0.947 120.857 119.914 -0.007 0.000 2.407 2064 V HA -0.158 3.962 4.120 0.001 0.000 0.248 2064 V C 2.663 178.729 176.094 -0.048 0.000 1.055 2064 V CA 2.236 64.516 62.300 -0.032 0.000 1.049 2064 V CB -0.343 31.431 31.823 -0.082 0.000 0.662 2064 V HN 0.468 nan 8.190 nan 0.000 0.455 2065 K N 0.475 120.820 120.400 -0.091 0.000 2.025 2065 K HA -0.155 4.166 4.320 0.001 0.000 0.207 2065 K C 2.224 178.724 176.600 -0.168 0.000 1.049 2065 K CA 1.559 57.766 56.287 -0.133 0.000 0.933 2065 K CB -0.345 32.049 32.500 -0.177 0.000 0.714 2065 K HN 0.394 nan 8.250 nan 0.000 0.438 2066 A N 1.446 124.123 122.820 -0.238 0.000 1.902 2066 A HA -0.120 4.201 4.320 0.001 0.000 0.217 2066 A C 2.147 179.682 177.584 -0.081 0.000 1.181 2066 A CA 1.347 53.264 52.037 -0.199 0.000 0.623 2066 A CB -0.628 18.248 19.000 -0.206 0.000 0.818 2066 A HN 0.345 nan 8.150 nan 0.000 0.443 2067 L N -1.393 119.822 121.223 -0.013 0.000 2.093 2067 L HA -0.133 4.208 4.340 0.001 0.000 0.208 2067 L C 2.786 179.640 176.870 -0.028 0.000 1.085 2067 L CA 1.392 56.246 54.840 0.024 0.000 0.755 2067 L CB -0.441 41.683 42.059 0.108 0.000 0.904 2067 L HN 0.415 nan 8.230 nan 0.000 0.435 2068 R N 0.588 121.063 120.500 -0.041 0.000 2.081 2068 R HA -0.227 4.114 4.340 0.001 0.000 0.235 2068 R C 2.333 178.586 176.300 -0.078 0.000 1.131 2068 R CA 1.582 57.653 56.100 -0.049 0.000 0.960 2068 R CB -0.008 30.261 30.300 -0.053 0.000 0.856 2068 R HN 0.040 nan 8.270 nan 0.000 0.436 2069 K N 0.076 120.415 120.400 -0.102 0.000 2.097 2069 K HA -0.083 4.238 4.320 0.001 0.000 0.206 2069 K C 1.720 178.228 176.600 -0.153 0.000 1.049 2069 K CA 1.404 57.613 56.287 -0.129 0.000 0.933 2069 K CB -0.235 32.186 32.500 -0.131 0.000 0.717 2069 K HN 0.033 nan 8.250 nan 0.000 0.442 2070 V N 1.105 120.938 119.914 -0.135 0.000 2.307 2070 V HA -0.202 3.919 4.120 0.001 0.000 0.245 2070 V C 2.453 178.517 176.094 -0.051 0.000 1.045 2070 V CA 2.111 64.343 62.300 -0.114 0.000 1.024 2070 V CB -0.510 31.060 31.823 -0.422 0.000 0.651 2070 V HN 0.446 nan 8.190 nan 0.000 0.449 2071 K N 0.187 120.549 120.400 -0.063 0.000 2.057 2071 K HA -0.221 4.100 4.320 0.001 0.000 0.207 2071 K C 2.052 178.625 176.600 -0.045 0.000 1.049 2071 K CA 1.909 58.184 56.287 -0.019 0.000 0.931 2071 K CB -0.103 32.395 32.500 -0.004 0.000 0.714 2071 K HN 0.591 nan 8.250 nan 0.000 0.440 2072 E N 0.101 120.247 120.200 -0.091 0.000 2.107 2072 E HA -0.173 4.178 4.350 0.001 0.000 0.191 2072 E C 1.819 178.306 176.600 -0.189 0.000 0.982 2072 E CA 0.946 57.278 56.400 -0.113 0.000 0.809 2072 E CB 0.102 29.737 29.700 -0.109 0.000 0.756 2072 E HN 0.417 nan 8.360 nan 0.000 0.459 2073 E N -0.650 119.354 120.200 -0.326 0.000 2.371 2073 E HA -0.061 4.289 4.350 0.001 0.000 0.194 2073 E C 0.588 176.714 176.600 -0.790 0.000 1.012 2073 E CA 0.505 56.538 56.400 -0.611 0.000 0.860 2073 E CB 0.323 29.495 29.700 -0.879 0.000 0.811 2073 E HN 0.156 nan 8.360 nan 0.000 0.502 2074 F N -1.416 118.478 119.950 -0.093 0.000 2.817 2074 F HA 0.348 4.876 4.527 0.001 0.000 0.333 2074 F C 1.209 176.976 175.800 -0.056 0.000 1.085 2074 F CA 0.283 58.233 58.000 -0.083 0.000 1.170 2074 F CB 1.160 40.091 39.000 -0.115 0.000 1.066 2074 F HN 0.030 nan 8.300 nan 0.000 0.564 2075 G N 1.975 110.823 108.800 0.080 0.000 2.221 2075 G HA2 -0.298 3.662 3.960 0.001 0.000 0.265 2075 G HA3 -0.298 3.662 3.960 0.001 0.000 0.265 2075 G C -0.043 174.908 174.900 0.086 0.000 1.041 2075 G CA 0.078 45.214 45.100 0.060 0.000 0.807 2075 G HN 0.292 nan 8.290 nan 0.000 0.502 2076 L N -0.465 120.820 121.223 0.104 0.000 2.343 2076 L HA 0.455 4.796 4.340 0.001 0.000 0.275 2076 L C 1.122 178.058 176.870 0.110 0.000 1.056 2076 L CA -0.928 53.981 54.840 0.114 0.000 0.804 2076 L CB 1.092 43.224 42.059 0.121 0.000 1.203 2076 L HN 0.039 nan 8.230 nan 0.000 0.440 2077 K N 2.272 122.747 120.400 0.124 0.000 2.276 2077 K HA 0.403 4.723 4.320 0.001 0.000 0.259 2077 K C -0.667 176.017 176.600 0.139 0.000 1.001 2077 K CA -0.335 56.018 56.287 0.109 0.000 0.927 2077 K CB 0.843 33.400 32.500 0.095 0.000 0.969 2077 K HN 0.297 nan 8.250 nan 0.000 0.490 2078 I N 0.708 121.350 120.570 0.120 0.000 2.785 2078 I HA 0.293 4.464 4.170 0.001 0.000 0.302 2078 I C -0.013 176.171 176.117 0.112 0.000 1.069 2078 I CA -0.426 60.966 61.300 0.153 0.000 1.045 2078 I CB 1.914 39.998 38.000 0.140 0.000 1.236 2078 I HN 0.574 nan 8.210 nan 0.000 0.429 2079 T N 2.678 117.305 114.554 0.121 0.000 2.993 2079 T HA 0.602 4.952 4.350 0.001 0.000 0.312 2079 T C -1.045 173.715 174.700 0.099 0.000 1.115 2079 T CA -0.207 61.941 62.100 0.080 0.000 1.027 2079 T CB 1.592 70.481 68.868 0.036 0.000 1.116 2079 T HN 0.862 nan 8.240 nan 0.000 0.464 2080 T N 2.380 116.990 114.554 0.093 0.000 2.821 2080 T HA 0.584 4.935 4.350 0.001 0.000 0.306 2080 T C -1.991 172.724 174.700 0.024 0.000 1.313 2080 T CA -0.701 61.459 62.100 0.100 0.000 1.012 2080 T CB 1.511 70.511 68.868 0.220 0.000 1.298 2080 T HN 0.793 nan 8.240 nan 0.000 0.502 2081 D N 2.358 122.708 120.400 -0.084 0.000 2.217 2081 D HA 0.539 5.179 4.640 0.001 0.000 0.248 2081 D C 0.258 176.279 176.300 -0.464 0.000 1.008 2081 D CA -0.672 53.185 54.000 -0.239 0.000 0.914 2081 D CB 1.057 41.700 40.800 -0.261 0.000 1.182 2081 D HN 0.780 nan 8.370 nan 0.000 0.451 2082 I N -2.482 117.799 120.570 -0.483 0.000 2.750 2082 I HA 0.502 4.673 4.170 0.001 0.000 0.308 2082 I C -0.379 175.257 176.117 -0.801 0.000 1.016 2082 I CA -0.951 60.037 61.300 -0.521 0.000 1.098 2082 I CB 1.915 39.789 38.000 -0.211 0.000 1.279 2082 I HN 0.326 nan 8.210 nan 0.000 0.454 2083 H N 0.343 119.354 119.070 -0.098 0.000 3.255 2083 H HA 0.435 4.992 4.556 0.001 0.000 0.256 2083 H C -0.531 174.768 175.328 -0.048 0.000 1.049 2083 H CA -0.232 55.774 56.048 -0.070 0.000 1.202 2083 H CB 0.784 30.509 29.762 -0.061 0.000 1.497 2083 H HN 0.587 nan 8.280 nan 0.000 0.503 2084 E N -0.211 119.955 120.200 -0.056 0.000 2.356 2084 E HA 0.275 4.626 4.350 0.001 0.000 0.275 2084 E C 0.056 176.556 176.600 -0.165 0.000 0.904 2084 E CA -0.324 56.055 56.400 -0.035 0.000 0.757 2084 E CB 2.474 32.254 29.700 0.132 0.000 1.232 2084 E HN -0.026 nan 8.360 nan 0.000 0.442 2085 S N 1.420 117.120 115.700 -0.000 0.000 2.392 2085 S HA -0.177 4.294 4.470 0.001 0.000 0.232 2085 S C 1.549 176.163 174.600 0.023 0.000 1.041 2085 S CA 1.772 59.984 58.200 0.020 0.000 1.026 2085 S CB -0.256 63.000 63.200 0.093 0.000 0.845 2085 S HN 0.723 nan 8.310 nan 0.000 0.465 2086 W N 1.849 123.179 121.300 0.051 0.000 2.421 2086 W HA -0.058 4.602 4.660 0.001 0.000 0.270 2086 W C 1.180 177.724 176.519 0.042 0.000 1.233 2086 W CA 0.687 58.057 57.345 0.041 0.000 1.226 2086 W CB -0.843 28.640 29.460 0.039 0.000 1.121 2086 W HN 0.409 nan 8.180 nan 0.000 0.579 2087 Q N 0.904 120.261 119.800 -0.737 0.000 2.378 2087 Q HA 0.017 4.358 4.340 0.001 0.000 0.205 2087 Q C 2.675 178.526 176.000 -0.249 0.000 0.954 2087 Q CA 1.215 56.606 55.803 -0.686 0.000 0.901 2087 Q CB -0.285 27.979 28.738 -0.790 0.000 0.981 2087 Q HN 0.305 nan 8.270 nan 0.000 0.483 2088 A N 1.885 124.616 122.820 -0.149 0.000 1.865 2088 A HA -0.303 4.018 4.320 0.001 0.000 0.217 2088 A C 1.978 179.545 177.584 -0.028 0.000 1.191 2088 A CA 1.813 53.811 52.037 -0.065 0.000 0.623 2088 A CB -0.603 18.377 19.000 -0.033 0.000 0.826 2088 A HN 0.442 nan 8.150 nan 0.000 0.444 2089 E N -0.354 119.847 120.200 0.002 0.000 2.033 2089 E HA -0.180 4.170 4.350 0.001 0.000 0.199 2089 E C -0.489 176.118 176.600 0.011 0.000 1.011 2089 E CA 1.715 58.128 56.400 0.021 0.000 0.815 2089 E CB -0.650 29.081 29.700 0.051 0.000 0.755 2089 E HN 0.503 nan 8.360 nan 0.000 0.451 2090 P HA -0.115 nan 4.420 nan 0.000 0.218 2090 P C 1.578 178.852 177.300 -0.043 0.000 1.149 2090 P CA 1.017 64.115 63.100 -0.005 0.000 0.817 2090 P CB 0.036 31.746 31.700 0.016 0.000 0.785 2091 V N 0.894 120.768 119.914 -0.066 0.000 2.453 2091 V HA -0.134 3.987 4.120 0.001 0.000 0.247 2091 V C 2.769 178.860 176.094 -0.005 0.000 1.048 2091 V CA 1.859 64.130 62.300 -0.048 0.000 1.049 2091 V CB -1.600 30.210 31.823 -0.022 0.000 0.672 2091 V HN 0.091 nan 8.190 nan 0.000 0.457 2092 A N -0.384 122.435 122.820 -0.002 0.000 2.178 2092 A HA -0.163 4.158 4.320 0.001 0.000 0.218 2092 A C 2.064 179.656 177.584 0.013 0.000 1.157 2092 A CA 1.196 53.240 52.037 0.011 0.000 0.689 2092 A CB -0.322 18.684 19.000 0.011 0.000 0.787 2092 A HN 0.553 nan 8.150 nan 0.000 0.465 2093 E N -0.403 119.800 120.200 0.005 0.000 2.204 2093 E HA -0.086 4.265 4.350 0.001 0.000 0.194 2093 E C 1.613 178.218 176.600 0.008 0.000 0.989 2093 E CA 1.493 57.896 56.400 0.005 0.000 0.824 2093 E CB -0.112 29.587 29.700 -0.002 0.000 0.756 2093 E HN 0.508 nan 8.360 nan 0.000 0.477 2094 V N -0.172 119.750 119.914 0.013 0.000 3.371 2094 V HA 0.240 4.360 4.120 0.001 0.000 0.246 2094 V C 0.845 176.964 176.094 0.042 0.000 1.303 2094 V CA 0.389 62.703 62.300 0.023 0.000 1.156 2094 V CB 0.351 32.186 31.823 0.020 0.000 0.929 2094 V HN 0.062 nan 8.190 nan 0.000 0.459 2095 A N 0.787 123.636 122.820 0.047 0.000 2.404 2095 A HA 0.232 4.553 4.320 0.001 0.000 0.273 2095 A C 0.880 178.495 177.584 0.052 0.000 1.144 2095 A CA -0.035 52.038 52.037 0.060 0.000 0.806 2095 A CB -0.050 18.988 19.000 0.064 0.000 1.080 2095 A HN 0.390 nan 8.150 nan 0.000 0.509 2096 D N 1.639 122.074 120.400 0.058 0.000 2.194 2096 D HA 0.052 4.693 4.640 0.001 0.000 0.204 2096 D C 0.164 176.499 176.300 0.058 0.000 0.964 2096 D CA 1.393 55.427 54.000 0.056 0.000 0.846 2096 D CB 0.265 41.101 40.800 0.060 0.000 0.962 2096 D HN 0.576 nan 8.370 nan 0.000 0.490 2097 I N 1.585 122.184 120.570 0.048 0.000 2.447 2097 I HA 0.273 4.443 4.170 0.001 0.000 0.287 2097 I C -0.396 175.741 176.117 0.034 0.000 1.023 2097 I CA -0.604 60.720 61.300 0.041 0.000 1.083 2097 I CB 2.661 40.652 38.000 -0.014 0.000 1.245 2097 I HN -0.307 nan 8.210 nan 0.000 0.434 2098 I N 5.714 126.304 120.570 0.034 0.000 2.342 2098 I HA 0.222 4.393 4.170 0.001 0.000 0.291 2098 I C 0.124 176.237 176.117 -0.006 0.000 1.010 2098 I CA -0.273 61.035 61.300 0.014 0.000 1.308 2098 I CB 1.327 39.331 38.000 0.007 0.000 1.400 2098 I HN 0.601 nan 8.210 nan 0.000 0.488 2099 Q N 6.610 126.390 119.800 -0.033 0.000 2.257 2099 Q HA 0.412 4.752 4.340 0.001 0.000 0.255 2099 Q C -1.146 174.785 176.000 -0.114 0.000 0.920 2099 Q CA -0.738 55.025 55.803 -0.068 0.000 0.927 2099 Q CB 1.420 30.120 28.738 -0.065 0.000 1.229 2099 Q HN 0.481 nan 8.270 nan 0.000 0.433 2100 I N 6.438 126.944 120.570 -0.107 0.000 2.321 2100 I HA 0.347 4.517 4.170 0.001 0.000 0.291 2100 I C -2.165 173.866 176.117 -0.143 0.000 0.998 2100 I CA -2.639 58.593 61.300 -0.113 0.000 1.227 2100 I CB 0.872 38.834 38.000 -0.064 0.000 1.368 2100 I HN 0.533 nan 8.210 nan 0.000 0.466 2101 P HA 0.055 nan 4.420 nan 0.000 0.268 2101 P C 0.610 177.813 177.300 -0.161 0.000 1.208 2101 P CA 0.107 63.102 63.100 -0.175 0.000 0.777 2101 P CB 0.879 32.522 31.700 -0.094 0.000 0.875 2102 A N 2.330 124.981 122.820 -0.282 0.000 1.883 2102 A HA -0.214 4.107 4.320 0.001 0.000 0.217 2102 A C 1.686 179.264 177.584 -0.009 0.000 1.186 2102 A CA 1.753 53.635 52.037 -0.260 0.000 0.624 2102 A CB -1.619 17.130 19.000 -0.417 0.000 0.822 2102 A HN 0.504 nan 8.150 nan 0.000 0.444 2103 F N -0.200 119.775 119.950 0.041 0.000 2.333 2103 F HA 0.010 4.538 4.527 0.001 0.000 0.300 2103 F C 1.614 177.528 175.800 0.190 0.000 1.083 2103 F CA 0.428 58.547 58.000 0.199 0.000 1.395 2103 F CB -0.579 38.488 39.000 0.112 0.000 1.056 2103 F HN 0.103 nan 8.300 nan 0.000 0.529 2104 L N -0.410 120.972 121.223 0.264 0.000 2.700 2104 L HA 0.088 4.429 4.340 0.001 0.000 0.234 2104 L C 1.898 178.839 176.870 0.119 0.000 1.156 2104 L CA -0.056 54.883 54.840 0.166 0.000 0.946 2104 L CB -0.760 41.358 42.059 0.099 0.000 1.216 2104 L HN 0.238 nan 8.230 nan 0.000 0.493 2105 C N -1.374 118.006 119.300 0.133 0.000 2.443 2105 C HA 0.028 4.489 4.460 0.001 0.000 0.290 2105 C C 2.189 177.237 174.990 0.097 0.000 1.476 2105 C CA -0.106 58.953 59.018 0.069 0.000 1.772 2105 C CB -0.817 26.921 27.740 -0.004 0.000 1.714 2105 C HN 0.450 nan 8.230 nan 0.000 0.562 2106 R N -0.087 120.503 120.500 0.149 0.000 2.397 2106 R HA 0.168 4.508 4.340 0.001 0.000 0.241 2106 R C 0.161 176.497 176.300 0.060 0.000 0.914 2106 R CA 0.108 56.271 56.100 0.105 0.000 1.071 2106 R CB -0.138 30.239 30.300 0.130 0.000 1.116 2106 R HN 0.582 nan 8.270 nan 0.000 0.524 2107 Q N 1.399 121.236 119.800 0.062 0.000 2.381 2107 Q HA 0.082 4.422 4.340 0.001 0.000 0.243 2107 Q C 0.788 176.811 176.000 0.038 0.000 1.154 2107 Q CA 0.244 56.073 55.803 0.045 0.000 0.899 2107 Q CB 0.725 29.493 28.738 0.051 0.000 1.396 2107 Q HN 0.042 nan 8.270 nan 0.000 0.485 2108 T N 1.554 116.126 114.554 0.031 0.000 2.649 2108 T HA -0.195 4.155 4.350 0.001 0.000 0.268 2108 T C 0.929 175.657 174.700 0.046 0.000 1.036 2108 T CA 1.821 63.940 62.100 0.033 0.000 1.157 2108 T CB 0.073 68.953 68.868 0.020 0.000 0.861 2108 T HN 0.489 nan 8.240 nan 0.000 0.445 2109 D N 0.571 120.998 120.400 0.046 0.000 2.178 2109 D HA -0.022 4.618 4.640 0.001 0.000 0.201 2109 D C 2.019 178.346 176.300 0.046 0.000 0.980 2109 D CA 0.497 54.529 54.000 0.054 0.000 0.842 2109 D CB -0.372 40.462 40.800 0.057 0.000 0.948 2109 D HN 0.199 nan 8.370 nan 0.000 0.472 2110 L N 0.501 121.745 121.223 0.036 0.000 2.056 2110 L HA -0.063 4.277 4.340 0.001 0.000 0.207 2110 L C 2.189 179.066 176.870 0.013 0.000 1.078 2110 L CA 1.201 56.051 54.840 0.017 0.000 0.749 2110 L CB -0.396 41.669 42.059 0.009 0.000 0.901 2110 L HN -0.020 nan 8.230 nan 0.000 0.433 2111 L N -1.438 119.800 121.223 0.025 0.000 2.027 2111 L HA -0.224 4.116 4.340 0.001 0.000 0.206 2111 L C 2.460 179.354 176.870 0.040 0.000 1.074 2111 L CA 1.222 56.079 54.840 0.029 0.000 0.745 2111 L CB -0.589 41.491 42.059 0.036 0.000 0.898 2111 L HN 0.258 nan 8.230 nan 0.000 0.433 2112 L N -0.421 120.836 121.223 0.057 0.000 2.083 2112 L HA -0.186 4.155 4.340 0.001 0.000 0.209 2112 L C 2.881 179.775 176.870 0.041 0.000 1.083 2112 L CA 1.075 55.955 54.840 0.066 0.000 0.752 2112 L CB -0.753 41.363 42.059 0.096 0.000 0.899 2112 L HN 0.250 nan 8.230 nan 0.000 0.433 2113 A N 0.085 122.926 122.820 0.035 0.000 1.902 2113 A HA -0.157 4.164 4.320 0.001 0.000 0.217 2113 A C 2.528 180.119 177.584 0.013 0.000 1.181 2113 A CA 1.757 53.809 52.037 0.025 0.000 0.623 2113 A CB -0.615 18.398 19.000 0.022 0.000 0.818 2113 A HN 0.401 nan 8.150 nan 0.000 0.443 2114 A N -0.203 122.622 122.820 0.007 0.000 1.873 2114 A HA 0.230 4.550 4.320 0.001 0.000 0.215 2114 A C 2.503 180.096 177.584 0.014 0.000 1.186 2114 A CA 1.890 53.930 52.037 0.004 0.000 0.616 2114 A CB -1.029 17.970 19.000 -0.001 0.000 0.823 2114 A HN 1.056 nan 8.150 nan 0.000 0.442 2115 A N -0.123 122.709 122.820 0.019 0.000 1.972 2115 A HA -0.184 4.137 4.320 0.001 0.000 0.219 2115 A C 2.103 179.690 177.584 0.005 0.000 1.169 2115 A CA 1.987 54.034 52.037 0.016 0.000 0.635 2115 A CB -0.455 18.557 19.000 0.021 0.000 0.810 2115 A HN 0.557 nan 8.150 nan 0.000 0.446 2116 K N 0.002 120.404 120.400 0.004 0.000 2.283 2116 K HA -0.135 4.186 4.320 0.001 0.000 0.202 2116 K C 1.882 178.483 176.600 0.002 0.000 1.048 2116 K CA 1.734 58.019 56.287 -0.003 0.000 0.948 2116 K CB -0.303 32.199 32.500 0.003 0.000 0.742 2116 K HN 0.633 nan 8.250 nan 0.000 0.458 2117 T N -3.230 111.328 114.554 0.008 0.000 3.035 2117 T HA 0.052 4.403 4.350 0.001 0.000 0.268 2117 T C 1.470 176.177 174.700 0.012 0.000 1.109 2117 T CA 1.012 63.119 62.100 0.011 0.000 1.119 2117 T CB -0.203 68.672 68.868 0.012 0.000 0.900 2117 T HN 0.416 nan 8.240 nan 0.000 0.503 2118 G N 1.253 110.059 108.800 0.011 0.000 2.199 2118 G HA2 -0.231 3.730 3.960 0.001 0.000 0.254 2118 G HA3 -0.231 3.730 3.960 0.001 0.000 0.254 2118 G C 0.333 175.246 174.900 0.023 0.000 0.982 2118 G CA -0.043 45.064 45.100 0.012 0.000 0.632 2118 G HN 0.627 nan 8.290 nan 0.000 0.529 2119 R N 0.663 121.180 120.500 0.028 0.000 2.583 2119 R HA 0.728 5.069 4.340 0.001 0.000 0.268 2119 R C 0.901 177.235 176.300 0.056 0.000 1.101 2119 R CA 0.215 56.340 56.100 0.042 0.000 1.180 2119 R CB 0.133 30.456 30.300 0.040 0.000 1.128 2119 R HN 0.676 nan 8.270 nan 0.000 0.568 2120 A N 0.696 123.566 122.820 0.084 0.000 2.366 2120 A HA 0.420 4.741 4.320 0.001 0.000 0.249 2120 A C -0.355 177.305 177.584 0.126 0.000 1.084 2120 A CA -0.348 51.768 52.037 0.131 0.000 0.794 2120 A CB 0.584 19.721 19.000 0.227 0.000 1.034 2120 A HN 0.328 nan 8.150 nan 0.000 0.491 2121 V N 2.217 122.223 119.914 0.153 0.000 2.577 2121 V HA 0.349 4.469 4.120 0.001 0.000 0.303 2121 V C -0.141 176.062 176.094 0.181 0.000 1.042 2121 V CA -0.735 61.635 62.300 0.117 0.000 0.872 2121 V CB 1.670 33.533 31.823 0.067 0.000 0.998 2121 V HN 0.973 nan 8.190 nan 0.000 0.423 2122 N N 3.400 122.167 118.700 0.111 0.000 2.446 2122 N HA 0.567 5.308 4.740 0.001 0.000 0.265 2122 N C -1.342 174.170 175.510 0.002 0.000 0.975 2122 N CA -0.400 52.705 53.050 0.092 0.000 0.928 2122 N CB 1.774 40.245 38.487 -0.026 0.000 1.160 2122 N HN 0.452 nan 8.380 nan 0.000 0.495 2123 V N 3.939 123.857 119.914 0.007 0.000 2.370 2123 V HA 0.262 4.382 4.120 0.001 0.000 0.279 2123 V C 0.219 176.252 176.094 -0.102 0.000 1.029 2123 V CA -0.793 61.479 62.300 -0.046 0.000 0.870 2123 V CB 1.143 32.955 31.823 -0.019 0.000 0.984 2123 V HN 0.580 nan 8.190 nan 0.000 0.451 2124 K N 3.886 124.184 120.400 -0.170 0.000 2.383 2124 K HA 0.165 4.486 4.320 0.001 0.000 0.286 2124 K C 0.122 176.590 176.600 -0.221 0.000 1.051 2124 K CA -0.162 55.978 56.287 -0.245 0.000 0.974 2124 K CB 0.737 33.039 32.500 -0.331 0.000 0.968 2124 K HN 0.629 nan 8.250 nan 0.000 0.475 2125 K N 1.823 122.091 120.400 -0.220 0.000 2.412 2125 K HA 0.071 4.391 4.320 0.001 0.000 0.284 2125 K C 0.329 176.716 176.600 -0.355 0.000 1.046 2125 K CA -0.098 56.045 56.287 -0.240 0.000 0.999 2125 K CB 0.382 32.762 32.500 -0.200 0.000 0.941 2125 K HN 0.692 nan 8.250 nan 0.000 0.474 2126 G N 3.239 111.732 108.800 -0.512 0.000 2.474 2126 G HA2 -0.106 3.855 3.960 0.001 0.000 0.233 2126 G HA3 -0.106 3.855 3.960 0.001 0.000 0.233 2126 G C 0.168 174.599 174.900 -0.783 0.000 1.278 2126 G CA -0.394 44.163 45.100 -0.905 0.000 0.861 2126 G HN 0.814 nan 8.290 nan 0.000 0.567 2127 Q N 0.661 120.170 119.800 -0.486 0.000 2.437 2127 Q HA -0.024 4.316 4.340 0.001 0.000 0.210 2127 Q C 1.642 177.567 176.000 -0.125 0.000 0.972 2127 Q CA 1.275 56.962 55.803 -0.193 0.000 0.903 2127 Q CB -0.155 28.604 28.738 0.035 0.000 0.967 2127 Q HN 0.822 nan 8.270 nan 0.000 0.486 2128 F N -2.874 117.089 119.950 0.022 0.000 2.721 2128 F HA 0.336 4.864 4.527 0.001 0.000 0.301 2128 F C 0.299 176.079 175.800 -0.033 0.000 1.096 2128 F CA -0.848 57.153 58.000 0.003 0.000 1.308 2128 F CB -0.020 38.987 39.000 0.013 0.000 1.086 2128 F HN -0.121 nan 8.300 nan 0.000 0.587 2129 L N 1.947 122.990 121.223 -0.301 0.000 2.350 2129 L HA 0.695 5.035 4.340 0.001 0.000 0.275 2129 L C 0.287 177.012 176.870 -0.242 0.000 1.099 2129 L CA -1.026 53.704 54.840 -0.183 0.000 0.808 2129 L CB 0.960 42.843 42.059 -0.293 0.000 1.149 2129 L HN 0.230 nan 8.230 nan 0.000 0.442 2130 A N 5.792 128.432 122.820 -0.300 0.000 2.302 2130 A HA 0.560 4.881 4.320 0.001 0.000 0.285 2130 A C -1.831 175.332 177.584 -0.702 0.000 1.105 2130 A CA -1.123 50.522 52.037 -0.653 0.000 0.816 2130 A CB -0.025 18.420 19.000 -0.924 0.000 1.067 2130 A HN 0.742 nan 8.150 nan 0.000 0.489 2131 P HA -0.178 nan 4.420 nan 0.000 0.215 2131 P C 0.991 178.286 177.300 -0.009 0.000 1.157 2131 P CA 2.097 64.997 63.100 -0.334 0.000 0.874 2131 P CB -0.139 31.407 31.700 -0.258 0.000 0.790 2132 W N -0.365 121.083 121.300 0.247 0.000 2.465 2132 W HA 0.001 4.662 4.660 0.001 0.000 0.268 2132 W C 0.904 177.485 176.519 0.103 0.000 1.242 2132 W CA 0.657 58.208 57.345 0.342 0.000 1.248 2132 W CB -1.861 27.737 29.460 0.230 0.000 1.118 2132 W HN -0.106 nan 8.180 nan 0.000 0.587 2133 D N 0.883 121.299 120.400 0.026 0.000 2.363 2133 D HA -0.072 4.569 4.640 0.001 0.000 0.226 2133 D C 1.846 178.098 176.300 -0.081 0.000 1.020 2133 D CA 1.606 55.606 54.000 0.000 0.000 0.892 2133 D CB -0.169 40.630 40.800 -0.003 0.000 0.900 2133 D HN 0.388 nan 8.370 nan 0.000 0.531 2134 T N -2.358 112.164 114.554 -0.053 0.000 3.088 2134 T HA -0.001 4.350 4.350 0.001 0.000 0.259 2134 T C 1.712 176.189 174.700 -0.372 0.000 1.122 2134 T CA 0.155 62.220 62.100 -0.058 0.000 1.095 2134 T CB 0.361 69.334 68.868 0.176 0.000 0.930 2134 T HN 0.023 nan 8.240 nan 0.000 0.508 2135 K N 1.687 121.567 120.400 -0.866 0.000 2.063 2135 K HA -0.126 4.194 4.320 0.001 0.000 0.208 2135 K C 2.063 178.308 176.600 -0.591 0.000 1.048 2135 K CA 1.671 57.120 56.287 -1.396 0.000 0.928 2135 K CB -0.347 31.230 32.500 -1.538 0.000 0.713 2135 K HN 0.484 nan 8.250 nan 0.000 0.442 2136 N N -0.256 118.230 118.700 -0.357 0.000 2.309 2136 N HA -0.125 4.615 4.740 0.001 0.000 0.182 2136 N C 1.636 177.063 175.510 -0.138 0.000 1.018 2136 N CA 0.764 53.696 53.050 -0.197 0.000 0.876 2136 N CB 0.176 38.587 38.487 -0.127 0.000 0.972 2136 N HN -0.018 nan 8.380 nan 0.000 0.434 2137 V N 0.542 120.376 119.914 -0.132 0.000 2.307 2137 V HA -0.173 3.947 4.120 0.001 0.000 0.245 2137 V C 2.207 178.272 176.094 -0.048 0.000 1.045 2137 V CA 1.266 63.528 62.300 -0.063 0.000 1.024 2137 V CB -0.374 31.425 31.823 -0.040 0.000 0.651 2137 V HN 0.131 nan 8.190 nan 0.000 0.449 2138 V N 0.082 119.948 119.914 -0.081 0.000 2.407 2138 V HA -0.287 3.833 4.120 0.001 0.000 0.248 2138 V C 2.460 178.543 176.094 -0.019 0.000 1.055 2138 V CA 2.286 64.569 62.300 -0.028 0.000 1.049 2138 V CB -0.592 31.225 31.823 -0.010 0.000 0.662 2138 V HN 0.691 nan 8.190 nan 0.000 0.455 2139 E N 0.242 120.405 120.200 -0.061 0.000 2.110 2139 E HA -0.252 4.098 4.350 0.001 0.000 0.193 2139 E C 2.231 178.855 176.600 0.040 0.000 0.988 2139 E CA 1.283 57.671 56.400 -0.020 0.000 0.804 2139 E CB -0.013 29.646 29.700 -0.068 0.000 0.745 2139 E HN 0.591 nan 8.360 nan 0.000 0.458 2140 K N 0.182 120.594 120.400 0.021 0.000 2.025 2140 K HA -0.111 4.210 4.320 0.001 0.000 0.207 2140 K C 2.298 178.981 176.600 0.137 0.000 1.049 2140 K CA 1.216 57.547 56.287 0.073 0.000 0.933 2140 K CB -0.110 32.410 32.500 0.033 0.000 0.714 2140 K HN 0.204 nan 8.250 nan 0.000 0.438 2141 L N 1.149 122.420 121.223 0.079 0.000 2.046 2141 L HA -0.201 4.140 4.340 0.001 0.000 0.208 2141 L C 2.352 179.264 176.870 0.070 0.000 1.077 2141 L CA 1.377 56.259 54.840 0.069 0.000 0.747 2141 L CB -0.353 41.732 42.059 0.044 0.000 0.896 2141 L HN 0.146 nan 8.230 nan 0.000 0.432 2142 K N -0.429 120.016 120.400 0.075 0.000 2.026 2142 K HA -0.214 4.106 4.320 0.001 0.000 0.208 2142 K C 2.091 178.741 176.600 0.083 0.000 1.048 2142 K CA 1.590 57.916 56.287 0.065 0.000 0.929 2142 K CB -0.326 32.213 32.500 0.064 0.000 0.713 2142 K HN 0.096 nan 8.250 nan 0.000 0.439 2143 F N 1.325 121.272 119.950 -0.006 0.000 2.202 2143 F HA -0.116 4.411 4.527 0.001 0.000 0.301 2143 F C 1.836 177.636 175.800 0.000 0.000 1.082 2143 F CA 1.658 59.656 58.000 -0.004 0.000 1.313 2143 F CB -0.408 38.587 39.000 -0.007 0.000 1.024 2143 F HN -0.018 nan 8.300 nan 0.000 0.495 2144 G N -1.141 107.666 108.800 0.011 0.000 2.848 2144 G HA2 0.264 4.225 3.960 0.001 0.000 0.208 2144 G HA3 0.264 4.225 3.960 0.001 0.000 0.208 2144 G C 1.352 176.194 174.900 -0.097 0.000 1.152 2144 G CA 0.384 45.441 45.100 -0.071 0.000 0.789 2144 G HN 1.010 nan 8.290 nan 0.000 0.531 2145 G N -1.468 107.282 108.800 -0.084 0.000 2.179 2145 G HA2 0.134 4.095 3.960 0.001 0.000 0.220 2145 G HA3 0.134 4.095 3.960 0.001 0.000 0.220 2145 G C 0.504 175.390 174.900 -0.023 0.000 0.990 2145 G CA 0.146 45.208 45.100 -0.064 0.000 0.646 2145 G HN 1.298 nan 8.290 nan 0.000 0.517 2146 A N 0.104 122.921 122.820 -0.004 0.000 2.477 2146 A HA 0.651 4.972 4.320 0.001 0.000 0.246 2146 A C 1.305 178.891 177.584 0.003 0.000 1.078 2146 A CA 1.016 53.058 52.037 0.008 0.000 0.770 2146 A CB 0.430 19.442 19.000 0.021 0.000 1.011 2146 A HN 0.266 nan 8.150 nan 0.000 0.494 2147 K N 1.301 121.701 120.400 0.001 0.000 2.344 2147 K HA 0.107 4.427 4.320 0.001 0.000 0.200 2147 K C 0.277 176.861 176.600 -0.027 0.000 1.132 2147 K CA 0.407 56.690 56.287 -0.007 0.000 0.935 2147 K CB 0.324 32.823 32.500 -0.002 0.000 1.089 2147 K HN 0.818 nan 8.250 nan 0.000 0.496 2148 E N 1.722 121.908 120.200 -0.024 0.000 2.081 2148 E HA 0.320 4.670 4.350 0.001 0.000 0.276 2148 E C -1.141 175.400 176.600 -0.099 0.000 0.950 2148 E CA -0.201 56.151 56.400 -0.080 0.000 0.776 2148 E CB 0.495 30.199 29.700 0.006 0.000 1.094 2148 E HN 0.073 nan 8.360 nan 0.000 0.402 2149 I N 4.569 125.002 120.570 -0.229 0.000 2.498 2149 I HA 0.339 4.509 4.170 0.001 0.000 0.290 2149 I C -1.134 174.807 176.117 -0.294 0.000 1.032 2149 I CA -0.878 60.338 61.300 -0.139 0.000 1.073 2149 I CB 1.218 39.195 38.000 -0.039 0.000 1.251 2149 I HN 0.484 nan 8.210 nan 0.000 0.426 2150 Y N 5.497 125.805 120.300 0.013 0.000 2.485 2150 Y HA 0.683 5.234 4.550 0.001 0.000 0.345 2150 Y C -0.505 175.392 175.900 -0.005 0.000 0.998 2150 Y CA -0.873 57.227 58.100 0.001 0.000 1.059 2150 Y CB 1.883 40.332 38.460 -0.018 0.000 1.234 2150 Y HN 0.264 nan 8.280 nan 0.000 0.461 2151 L N 2.267 123.583 121.223 0.154 0.000 2.356 2151 L HA 0.592 4.932 4.340 0.001 0.000 0.277 2151 L C -0.744 176.140 176.870 0.023 0.000 0.996 2151 L CA -0.574 54.309 54.840 0.071 0.000 0.822 2151 L CB 2.180 44.292 42.059 0.088 0.000 1.256 2151 L HN 0.648 nan 8.230 nan 0.000 0.413 2152 T N 1.175 115.694 114.554 -0.058 0.000 2.779 2152 T HA 0.224 4.575 4.350 0.001 0.000 0.280 2152 T C -0.351 174.257 174.700 -0.153 0.000 0.987 2152 T CA -0.445 61.581 62.100 -0.122 0.000 0.966 2152 T CB 1.571 70.293 68.868 -0.243 0.000 0.933 2152 T HN 0.401 nan 8.240 nan 0.000 0.442 2153 E N 2.725 122.860 120.200 -0.109 0.000 2.257 2153 E HA 0.259 4.609 4.350 0.001 0.000 0.278 2153 E C 0.483 176.959 176.600 -0.205 0.000 1.049 2153 E CA -0.487 55.845 56.400 -0.114 0.000 0.876 2153 E CB 0.423 30.125 29.700 0.004 0.000 1.035 2153 E HN 0.611 nan 8.360 nan 0.000 0.419 2154 R N 3.095 123.461 120.500 -0.223 0.000 2.615 2154 R HA 0.498 4.838 4.340 0.001 0.000 0.448 2154 R C 0.159 176.357 176.300 -0.169 0.000 1.009 2154 R CA -0.185 55.771 56.100 -0.239 0.000 1.111 2154 R CB 0.079 30.205 30.300 -0.290 0.000 1.461 2154 R HN 0.632 nan 8.270 nan 0.000 0.587 2155 G N -0.049 108.659 108.800 -0.155 0.000 2.662 2155 G HA2 -0.023 3.937 3.960 0.001 0.000 0.686 2155 G HA3 -0.023 3.937 3.960 0.001 0.000 0.686 2155 G C -0.890 173.936 174.900 -0.123 0.000 1.271 2155 G CA -0.455 44.570 45.100 -0.124 0.000 0.816 2155 G HN 0.193 nan 8.290 nan 0.000 0.608 2156 T N 0.883 115.383 114.554 -0.090 0.000 2.893 2156 T HA 0.646 4.996 4.350 0.001 0.000 0.293 2156 T C 0.419 175.138 174.700 0.031 0.000 1.027 2156 T CA -0.034 62.030 62.100 -0.060 0.000 0.988 2156 T CB 1.693 70.511 68.868 -0.084 0.000 1.043 2156 T HN 0.891 nan 8.240 nan 0.000 0.461 2157 T N 3.057 117.649 114.554 0.064 0.000 2.822 2157 T HA 0.127 4.478 4.350 0.001 0.000 0.288 2157 T C -0.695 174.109 174.700 0.174 0.000 0.991 2157 T CA 0.526 62.696 62.100 0.116 0.000 1.176 2157 T CB -0.474 68.463 68.868 0.115 0.000 0.951 2157 T HN 0.415 nan 8.240 nan 0.000 0.526 2158 F N 4.166 124.106 119.950 -0.018 0.000 2.691 2158 F HA 0.526 5.053 4.527 0.001 0.000 0.371 2158 F C 0.743 176.508 175.800 -0.059 0.000 1.159 2158 F CA -0.008 57.969 58.000 -0.040 0.000 1.174 2158 F CB -0.192 38.788 39.000 -0.034 0.000 1.419 2158 F HN 0.915 nan 8.300 nan 0.000 0.514 2159 G N 2.841 111.424 108.800 -0.362 0.000 2.562 2159 G HA2 -0.289 3.672 3.960 0.001 0.000 0.250 2159 G HA3 -0.289 3.672 3.960 0.001 0.000 0.250 2159 G C -1.311 173.420 174.900 -0.282 0.000 1.269 2159 G CA -0.282 44.530 45.100 -0.481 0.000 0.919 2159 G HN 0.485 nan 8.290 nan 0.000 0.574 2160 Y N 1.643 121.905 120.300 -0.063 0.000 2.334 2160 Y HA 0.502 5.052 4.550 0.001 0.000 0.328 2160 Y C 1.421 177.329 175.900 0.013 0.000 1.130 2160 Y CA -0.569 57.522 58.100 -0.014 0.000 1.163 2160 Y CB 1.066 39.516 38.460 -0.018 0.000 1.207 2160 Y HN 0.644 nan 8.280 nan 0.000 0.471 2161 N N 1.826 120.656 118.700 0.218 0.000 2.721 2161 N HA -0.325 4.415 4.740 0.001 0.000 0.249 2161 N C -0.788 174.800 175.510 0.130 0.000 1.072 2161 N CA 1.049 54.185 53.050 0.145 0.000 0.710 2161 N CB -1.051 37.506 38.487 0.116 0.000 0.993 2161 N HN 0.884 nan 8.380 nan 0.000 0.547 2162 N N -0.284 118.499 118.700 0.139 0.000 2.367 2162 N HA 0.497 5.238 4.740 0.001 0.000 0.278 2162 N C -1.464 174.145 175.510 0.166 0.000 1.117 2162 N CA -0.513 52.626 53.050 0.149 0.000 0.867 2162 N CB 1.552 40.145 38.487 0.176 0.000 1.649 2162 N HN -0.021 nan 8.380 nan 0.000 0.479 2163 L N 2.243 123.541 121.223 0.125 0.000 2.354 2163 L HA 0.684 5.024 4.340 0.001 0.000 0.269 2163 L C -0.648 176.231 176.870 0.016 0.000 1.005 2163 L CA -1.010 53.880 54.840 0.083 0.000 0.819 2163 L CB 2.060 44.143 42.059 0.040 0.000 1.311 2163 L HN 0.275 nan 8.230 nan 0.000 0.423 2164 V N 3.011 122.890 119.914 -0.059 0.000 2.769 2164 V HA 0.542 4.663 4.120 0.001 0.000 0.312 2164 V C -0.724 175.255 176.094 -0.192 0.000 1.061 2164 V CA -0.499 61.674 62.300 -0.212 0.000 0.931 2164 V CB 2.545 34.062 31.823 -0.511 0.000 1.010 2164 V HN 0.409 nan 8.190 nan 0.000 0.433 2165 V N 5.163 124.947 119.914 -0.216 0.000 2.333 2165 V HA 0.366 4.487 4.120 0.001 0.000 0.274 2165 V C -0.293 175.573 176.094 -0.380 0.000 1.028 2165 V CA -0.456 61.638 62.300 -0.342 0.000 0.851 2165 V CB 1.371 32.895 31.823 -0.498 0.000 1.000 2165 V HN 0.914 nan 8.190 nan 0.000 0.456 2166 D N 4.084 124.293 120.400 -0.317 0.000 2.441 2166 D HA 0.238 4.879 4.640 0.001 0.000 0.221 2166 D C 0.708 176.878 176.300 -0.216 0.000 1.156 2166 D CA -0.351 53.535 54.000 -0.190 0.000 0.896 2166 D CB 0.573 41.291 40.800 -0.137 0.000 1.028 2166 D HN 0.402 nan 8.370 nan 0.000 0.509 2167 F N 1.969 121.875 119.950 -0.073 0.000 2.583 2167 F HA -0.019 4.509 4.527 0.001 0.000 0.297 2167 F C 2.233 177.996 175.800 -0.062 0.000 1.131 2167 F CA 0.469 58.421 58.000 -0.079 0.000 1.467 2167 F CB 0.047 38.984 39.000 -0.104 0.000 1.097 2167 F HN 0.283 nan 8.300 nan 0.000 0.586 2168 R N -0.255 120.294 120.500 0.081 0.000 2.189 2168 R HA -0.129 4.212 4.340 0.001 0.000 0.223 2168 R C 2.448 178.762 176.300 0.023 0.000 1.092 2168 R CA 1.282 57.418 56.100 0.060 0.000 0.989 2168 R CB -0.532 29.813 30.300 0.074 0.000 0.876 2168 R HN 0.347 nan 8.270 nan 0.000 0.457 2169 S N 0.567 116.249 115.700 -0.031 0.000 2.423 2169 S HA -0.101 4.370 4.470 0.001 0.000 0.231 2169 S C 1.852 176.416 174.600 -0.060 0.000 1.014 2169 S CA 0.691 58.852 58.200 -0.066 0.000 0.965 2169 S CB -0.133 62.992 63.200 -0.125 0.000 0.785 2169 S HN 0.061 nan 8.310 nan 0.000 0.495 2170 L N 2.741 123.943 121.223 -0.035 0.000 1.970 2170 L HA 0.042 4.382 4.340 0.001 0.000 0.212 2170 L C -0.381 176.439 176.870 -0.083 0.000 1.071 2170 L CA 1.905 56.722 54.840 -0.038 0.000 0.751 2170 L CB -1.599 40.467 42.059 0.011 0.000 0.889 2170 L HN 0.279 nan 8.230 nan 0.000 0.432 2171 P HA -0.125 nan 4.420 nan 0.000 0.221 2171 P C 2.005 179.210 177.300 -0.158 0.000 1.150 2171 P CA 1.476 64.517 63.100 -0.099 0.000 0.800 2171 P CB 0.124 31.793 31.700 -0.052 0.000 0.787 2172 I N -0.766 119.722 120.570 -0.136 0.000 2.233 2172 I HA -0.162 4.009 4.170 0.001 0.000 0.243 2172 I C 2.712 178.514 176.117 -0.525 0.000 1.093 2172 I CA 1.405 62.585 61.300 -0.199 0.000 1.380 2172 I CB -0.555 37.458 38.000 0.021 0.000 1.067 2172 I HN -0.159 nan 8.210 nan 0.000 0.413 2173 M N 0.171 119.551 119.600 -0.366 0.000 2.319 2173 M HA -0.156 4.324 4.480 0.001 0.000 0.265 2173 M C 2.128 178.043 176.300 -0.642 0.000 1.068 2173 M CA 1.166 56.184 55.300 -0.471 0.000 1.118 2173 M CB -0.335 32.211 32.600 -0.090 0.000 1.395 2173 M HN -0.021 nan 8.290 nan 0.000 0.435 2174 K N 1.164 121.317 120.400 -0.412 0.000 2.360 2174 K HA -0.148 4.173 4.320 0.001 0.000 0.201 2174 K C 1.624 178.010 176.600 -0.357 0.000 1.046 2174 K CA 1.419 57.529 56.287 -0.296 0.000 0.940 2174 K CB -0.177 32.209 32.500 -0.189 0.000 0.748 2174 K HN 0.440 nan 8.250 nan 0.000 0.465 2175 Q N -1.282 118.147 119.800 -0.617 0.000 2.224 2175 Q HA -0.122 4.219 4.340 0.001 0.000 0.203 2175 Q C 0.644 176.515 176.000 -0.214 0.000 0.970 2175 Q CA 1.597 57.119 55.803 -0.468 0.000 0.865 2175 Q CB -0.068 28.283 28.738 -0.645 0.000 0.922 2175 Q HN 0.657 nan 8.270 nan 0.000 0.445 2176 W N -2.196 119.109 121.300 0.007 0.000 2.534 2176 W HA 0.714 5.375 4.660 0.001 0.000 0.339 2176 W C -0.140 176.366 176.519 -0.022 0.000 0.961 2176 W CA -0.233 57.111 57.345 -0.001 0.000 1.545 2176 W CB 0.322 29.788 29.460 0.010 0.000 1.104 2176 W HN -0.090 nan 8.180 nan 0.000 0.538 2177 A N 0.669 123.532 122.820 0.072 0.000 2.586 2177 A HA 0.562 4.882 4.320 0.001 0.000 0.291 2177 A C -1.033 176.522 177.584 -0.048 0.000 1.062 2177 A CA -1.249 50.809 52.037 0.036 0.000 0.666 2177 A CB 0.857 19.932 19.000 0.125 0.000 1.281 2177 A HN 0.030 nan 8.150 nan 0.000 0.421 2178 K N 0.329 120.667 120.400 -0.104 0.000 2.326 2178 K HA 0.495 4.815 4.320 0.001 0.000 0.275 2178 K C -0.803 175.820 176.600 0.040 0.000 1.018 2178 K CA -0.175 56.072 56.287 -0.066 0.000 0.962 2178 K CB 1.132 33.531 32.500 -0.168 0.000 0.953 2178 K HN 0.372 nan 8.250 nan 0.000 0.475 2179 V N 4.714 124.657 119.914 0.047 0.000 2.459 2179 V HA 0.336 4.456 4.120 0.001 0.000 0.295 2179 V C -0.221 175.918 176.094 0.074 0.000 1.029 2179 V CA -0.894 61.438 62.300 0.054 0.000 0.874 2179 V CB 1.379 33.203 31.823 0.002 0.000 0.985 2179 V HN 0.578 nan 8.190 nan 0.000 0.438 2180 I N 4.198 124.810 120.570 0.069 0.000 2.493 2180 I HA 0.391 4.562 4.170 0.001 0.000 0.298 2180 I C -0.782 175.382 176.117 0.079 0.000 0.998 2180 I CA -0.860 60.464 61.300 0.040 0.000 1.137 2180 I CB 1.745 39.733 38.000 -0.019 0.000 1.310 2180 I HN 0.682 nan 8.210 nan 0.000 0.445 2181 Y N 4.795 125.102 120.300 0.011 0.000 2.331 2181 Y HA 0.316 4.867 4.550 0.001 0.000 0.338 2181 Y C -0.032 175.908 175.900 0.067 0.000 0.976 2181 Y CA -0.828 57.290 58.100 0.030 0.000 1.137 2181 Y CB 0.816 39.335 38.460 0.099 0.000 1.172 2181 Y HN 0.504 nan 8.280 nan 0.000 0.478 2182 D N 5.164 125.157 120.400 -0.679 0.000 2.393 2182 D HA 0.223 4.863 4.640 0.001 0.000 0.232 2182 D C 0.529 176.348 176.300 -0.801 0.000 1.192 2182 D CA 0.355 54.065 54.000 -0.483 0.000 0.882 2182 D CB 1.341 41.881 40.800 -0.434 0.000 1.038 2182 D HN 0.804 nan 8.370 nan 0.000 0.499 2183 A N 2.952 125.514 122.820 -0.430 0.000 2.067 2183 A HA -0.074 4.246 4.320 0.001 0.000 0.217 2183 A C 1.914 179.476 177.584 -0.037 0.000 1.156 2183 A CA 1.511 53.447 52.037 -0.168 0.000 0.683 2183 A CB -0.208 18.889 19.000 0.160 0.000 0.808 2183 A HN 0.622 nan 8.150 nan 0.000 0.455 2184 T N -3.940 110.574 114.554 -0.067 0.000 3.010 2184 T HA 0.022 4.373 4.350 0.001 0.000 0.252 2184 T C 1.602 176.182 174.700 -0.200 0.000 1.047 2184 T CA 1.253 63.275 62.100 -0.130 0.000 1.140 2184 T CB -0.505 68.237 68.868 -0.209 0.000 0.885 2184 T HN 0.567 nan 8.240 nan 0.000 0.464 2185 H N 0.976 120.021 119.070 -0.042 0.000 2.525 2185 H HA 0.369 4.926 4.556 0.001 0.000 0.275 2185 H C 2.364 177.645 175.328 -0.078 0.000 0.984 2185 H CA 0.776 56.783 56.048 -0.069 0.000 1.264 2185 H CB 0.127 29.808 29.762 -0.135 0.000 1.432 2185 H HN 0.283 nan 8.280 nan 0.000 0.549 2186 S N 0.516 116.209 115.700 -0.012 0.000 2.474 2186 S HA -0.069 4.402 4.470 0.001 0.000 0.235 2186 S C 1.125 175.750 174.600 0.042 0.000 0.997 2186 S CA 0.919 59.108 58.200 -0.019 0.000 0.949 2186 S CB -0.098 63.070 63.200 -0.054 0.000 0.766 2186 S HN 0.340 nan 8.310 nan 0.000 0.517 2187 V N 0.766 120.725 119.914 0.076 0.000 2.169 2187 V HA 0.428 4.548 4.120 0.001 0.000 0.271 2187 V C -0.214 175.944 176.094 0.106 0.000 1.372 2187 V CA -0.508 61.859 62.300 0.112 0.000 1.348 2187 V CB 0.004 31.947 31.823 0.199 0.000 1.379 2187 V HN 0.113 nan 8.190 nan 0.000 0.491 2188 Q N 2.780 122.628 119.800 0.081 0.000 2.368 2188 Q HA 0.579 4.920 4.340 0.001 0.000 0.256 2188 Q C -1.236 174.819 176.000 0.093 0.000 0.980 2188 Q CA -0.252 55.605 55.803 0.090 0.000 0.887 2188 Q CB 1.935 30.724 28.738 0.086 0.000 1.221 2188 Q HN 0.794 nan 8.270 nan 0.000 0.458 2189 L N 4.858 126.145 121.223 0.106 0.000 2.330 2189 L HA 0.543 4.884 4.340 0.001 0.000 0.271 2189 L C -1.957 174.974 176.870 0.102 0.000 1.013 2189 L CA -2.058 52.846 54.840 0.106 0.000 0.816 2189 L CB 1.716 43.853 42.059 0.130 0.000 1.287 2189 L HN 0.488 nan 8.230 nan 0.000 0.435 2200 M N 0.649 120.351 119.600 0.170 0.000 2.331 2200 M HA 0.494 4.974 4.480 0.001 0.000 0.228 2200 M C 0.476 176.845 176.300 0.115 0.000 0.986 2200 M CA -0.413 54.989 55.300 0.171 0.000 0.972 2200 M CB 1.767 34.587 32.600 0.366 0.000 2.359 2200 M HN 0.528 nan 8.290 nan 0.000 0.459 2201 R N 1.906 122.420 120.500 0.024 0.000 2.159 2201 R HA -0.147 4.193 4.340 0.001 0.000 0.237 2201 R C 1.216 177.492 176.300 -0.040 0.000 1.131 2201 R CA 2.393 58.496 56.100 0.005 0.000 0.982 2201 R CB 0.069 30.361 30.300 -0.014 0.000 0.868 2201 R HN 0.847 nan 8.270 nan 0.000 0.453 2202 E N -0.741 119.344 120.200 -0.192 0.000 2.401 2202 E HA -0.183 4.167 4.350 0.001 0.000 0.199 2202 E C 0.672 177.059 176.600 -0.355 0.000 1.023 2202 E CA 0.883 57.088 56.400 -0.325 0.000 0.859 2202 E CB -0.119 29.265 29.700 -0.526 0.000 0.780 2202 E HN 0.385 nan 8.360 nan 0.000 0.523 2203 F N 0.537 120.539 119.950 0.087 0.000 2.721 2203 F HA 0.323 4.850 4.527 0.001 0.000 0.301 2203 F C 1.777 177.663 175.800 0.144 0.000 1.096 2203 F CA -0.464 57.597 58.000 0.101 0.000 1.308 2203 F CB 0.006 39.060 39.000 0.089 0.000 1.086 2203 F HN -0.048 nan 8.300 nan 0.000 0.587 2204 I N -0.451 120.280 120.570 0.269 0.000 2.099 2204 I HA -0.361 3.810 4.170 0.001 0.000 0.239 2204 I C 2.542 178.862 176.117 0.339 0.000 1.066 2204 I CA 1.838 63.295 61.300 0.261 0.000 1.324 2204 I CB -0.543 37.550 38.000 0.155 0.000 1.037 2204 I HN 0.132 nan 8.210 nan 0.000 0.401 2205 F N 2.027 122.041 119.950 0.105 0.000 2.102 2205 F HA -0.175 4.353 4.527 0.001 0.000 0.298 2205 F C -0.330 175.524 175.800 0.089 0.000 1.105 2205 F CA 1.296 59.347 58.000 0.084 0.000 1.239 2205 F CB -1.060 37.966 39.000 0.044 0.000 0.991 2205 F HN 0.019 nan 8.300 nan 0.000 0.474 2206 P HA -0.208 nan 4.420 nan 0.000 0.215 2206 P C 1.537 178.869 177.300 0.053 0.000 1.157 2206 P CA 1.374 64.484 63.100 0.017 0.000 0.874 2206 P CB -0.006 31.758 31.700 0.106 0.000 0.790 2207 L N -1.667 119.668 121.223 0.186 0.000 2.217 2207 L HA -0.046 4.294 4.340 0.001 0.000 0.211 2207 L C 2.272 179.217 176.870 0.125 0.000 1.107 2207 L CA 1.301 56.261 54.840 0.200 0.000 0.783 2207 L CB -1.066 41.229 42.059 0.393 0.000 0.919 2207 L HN -0.046 nan 8.230 nan 0.000 0.442 2208 I N -1.030 119.700 120.570 0.267 0.000 2.252 2208 I HA -0.287 3.884 4.170 0.001 0.000 0.245 2208 I C 2.509 178.692 176.117 0.111 0.000 1.102 2208 I CA 0.970 62.442 61.300 0.286 0.000 1.385 2208 I CB -0.225 38.017 38.000 0.403 0.000 1.064 2208 I HN 0.239 nan 8.210 nan 0.000 0.414 2209 R N 0.759 121.294 120.500 0.057 0.000 2.081 2209 R HA -0.133 4.208 4.340 0.001 0.000 0.235 2209 R C 2.450 178.661 176.300 -0.150 0.000 1.131 2209 R CA 1.469 57.535 56.100 -0.055 0.000 0.960 2209 R CB -0.496 29.700 30.300 -0.173 0.000 0.856 2209 R HN 0.351 nan 8.270 nan 0.000 0.436 2210 A N 1.561 124.225 122.820 -0.260 0.000 1.877 2210 A HA -0.137 4.184 4.320 0.001 0.000 0.216 2210 A C 2.438 179.702 177.584 -0.533 0.000 1.186 2210 A CA 1.745 53.466 52.037 -0.526 0.000 0.620 2210 A CB -0.695 17.759 19.000 -0.911 0.000 0.822 2210 A HN 0.393 nan 8.150 nan 0.000 0.443 2211 A N -0.068 122.526 122.820 -0.376 0.000 1.883 2211 A HA -0.082 4.238 4.320 0.001 0.000 0.217 2211 A C 2.331 179.876 177.584 -0.065 0.000 1.186 2211 A CA 2.585 54.521 52.037 -0.169 0.000 0.624 2211 A CB -1.308 17.482 19.000 -0.351 0.000 0.822 2211 A HN 1.210 nan 8.150 nan 0.000 0.444 2212 V N -2.932 116.971 119.914 -0.018 0.000 2.719 2212 V HA 0.130 4.251 4.120 0.001 0.000 0.252 2212 V C 2.424 178.567 176.094 0.081 0.000 1.065 2212 V CA 1.538 63.864 62.300 0.043 0.000 1.086 2212 V CB -1.199 30.635 31.823 0.018 0.000 0.700 2212 V HN 0.504 nan 8.190 nan 0.000 0.467 2213 A N 0.487 123.306 122.820 -0.003 0.000 1.929 2213 A HA -0.003 4.317 4.320 0.001 0.000 0.216 2213 A C 2.329 179.964 177.584 0.085 0.000 1.176 2213 A CA 1.930 53.992 52.037 0.041 0.000 0.628 2213 A CB -0.664 18.289 19.000 -0.079 0.000 0.816 2213 A HN 0.424 nan 8.150 nan 0.000 0.444 2214 V N -0.845 119.031 119.914 -0.064 0.000 2.323 2214 V HA 0.263 4.384 4.120 0.001 0.000 0.244 2214 V C 1.329 177.289 176.094 -0.222 0.000 1.041 2214 V CA 1.395 63.646 62.300 -0.082 0.000 1.025 2214 V CB -1.172 30.599 31.823 -0.088 0.000 0.656 2214 V HN 1.245 nan 8.190 nan 0.000 0.451 2215 G N -0.376 108.197 108.800 -0.378 0.000 3.400 2215 G HA2 0.104 4.064 3.960 0.001 0.000 0.679 2215 G HA3 0.104 4.064 3.960 0.001 0.000 0.679 2215 G C -0.764 173.900 174.900 -0.393 0.000 1.239 2215 G CA -0.647 43.894 45.100 -0.933 0.000 1.049 2215 G HN 1.003 nan 8.290 nan 0.000 0.539 2216 C N 0.271 119.468 119.300 -0.172 0.000 3.323 2216 C HA 0.888 5.348 4.460 0.001 0.000 0.324 2216 C C 0.530 175.607 174.990 0.146 0.000 1.428 2216 C CA -0.487 58.542 59.018 0.019 0.000 1.368 2216 C CB 1.866 29.677 27.740 0.118 0.000 1.731 2216 C HN 0.630 nan 8.230 nan 0.000 0.455 2217 D N 0.240 120.691 120.400 0.085 0.000 2.349 2217 D HA 0.404 5.045 4.640 0.001 0.000 0.214 2217 D C 0.735 176.867 176.300 -0.281 0.000 1.063 2217 D CA 1.219 55.252 54.000 0.053 0.000 0.847 2217 D CB 1.031 41.869 40.800 0.063 0.000 0.933 2217 D HN 1.094 nan 8.370 nan 0.000 0.513 2218 G N -0.333 108.208 108.800 -0.431 0.000 2.368 2218 G HA2 0.387 4.347 3.960 0.001 0.000 0.293 2218 G HA3 0.387 4.347 3.960 0.001 0.000 0.293 2218 G C -1.824 172.859 174.900 -0.362 0.000 1.467 2218 G CA -0.541 43.992 45.100 -0.944 0.000 0.804 2218 G HN -0.057 nan 8.290 nan 0.000 0.535 2219 V N 0.169 119.903 119.914 -0.299 0.000 2.823 2219 V HA 0.749 4.870 4.120 0.001 0.000 0.312 2219 V C -1.247 174.854 176.094 0.013 0.000 1.072 2219 V CA -0.727 61.598 62.300 0.042 0.000 0.937 2219 V CB 1.972 33.924 31.823 0.215 0.000 1.013 2219 V HN 0.838 nan 8.190 nan 0.000 0.430 2220 F N 5.083 124.966 119.950 -0.112 0.000 2.467 2220 F HA 0.824 5.352 4.527 0.001 0.000 0.336 2220 F C -0.465 175.265 175.800 -0.117 0.000 1.123 2220 F CA -0.684 57.235 58.000 -0.136 0.000 0.964 2220 F CB 1.445 40.353 39.000 -0.153 0.000 1.136 2220 F HN 0.388 nan 8.300 nan 0.000 0.447 2221 M N 5.869 125.226 119.600 -0.405 0.000 2.224 2221 M HA 0.294 4.775 4.480 0.001 0.000 0.281 2221 M C -1.138 174.916 176.300 -0.410 0.000 1.025 2221 M CA -0.547 54.595 55.300 -0.263 0.000 0.954 2221 M CB 2.494 35.011 32.600 -0.138 0.000 1.639 2221 M HN 0.515 nan 8.290 nan 0.000 0.461 2222 E N 1.640 121.669 120.200 -0.284 0.000 2.259 2222 E HA 0.409 4.760 4.350 0.001 0.000 0.281 2222 E C -0.509 176.001 176.600 -0.149 0.000 1.027 2222 E CA -0.200 56.057 56.400 -0.239 0.000 0.838 2222 E CB 1.937 31.557 29.700 -0.134 0.000 1.066 2222 E HN 0.464 nan 8.360 nan 0.000 0.401 2223 T N 2.201 116.678 114.554 -0.129 0.000 2.912 2223 T HA 0.242 4.592 4.350 0.001 0.000 0.299 2223 T C -1.646 173.060 174.700 0.010 0.000 1.052 2223 T CA -0.641 61.422 62.100 -0.061 0.000 0.996 2223 T CB 1.191 70.007 68.868 -0.086 0.000 1.070 2223 T HN 0.454 nan 8.240 nan 0.000 0.465 2224 H N 3.595 122.629 119.070 -0.059 0.000 2.894 2224 H HA 0.370 4.926 4.556 0.001 0.000 0.367 2224 H C -2.466 172.846 175.328 -0.026 0.000 1.144 2224 H CA -1.752 54.276 56.048 -0.034 0.000 1.180 2224 H CB 2.735 32.480 29.762 -0.028 0.000 1.758 2224 H HN 0.323 nan 8.280 nan 0.000 0.541 2225 P HA -0.090 nan 4.420 nan 0.000 0.216 2225 P C -0.643 176.762 177.300 0.176 0.000 1.150 2225 P CA 1.488 64.615 63.100 0.045 0.000 0.843 2225 P CB 0.411 32.078 31.700 -0.056 0.000 0.787 2226 E N -2.395 118.067 120.200 0.436 0.000 3.132 2226 E HA 0.152 4.503 4.350 0.001 0.000 0.241 2226 E C -2.211 174.382 176.600 -0.013 0.000 1.196 2226 E CA -1.559 54.954 56.400 0.189 0.000 0.869 2226 E CB 1.008 30.785 29.700 0.128 0.000 1.387 2226 E HN 0.083 nan 8.360 nan 0.000 0.393 2227 P HA -0.308 nan 4.420 nan 0.000 0.218 2227 P C 1.188 178.354 177.300 -0.223 0.000 1.150 2227 P CA 1.456 64.423 63.100 -0.223 0.000 0.841 2227 P CB 0.154 31.806 31.700 -0.080 0.000 0.784 2228 E N 0.333 120.458 120.200 -0.125 0.000 2.209 2228 E HA -0.203 4.148 4.350 0.001 0.000 0.196 2228 E C 1.225 177.758 176.600 -0.112 0.000 0.993 2228 E CA 1.171 57.516 56.400 -0.091 0.000 0.819 2228 E CB -0.654 29.017 29.700 -0.048 0.000 0.745 2228 E HN 0.309 nan 8.360 nan 0.000 0.477 2229 K N 0.487 120.791 120.400 -0.159 0.000 2.358 2229 K HA 0.305 4.625 4.320 0.001 0.000 0.197 2229 K C 0.321 176.783 176.600 -0.229 0.000 1.025 2229 K CA 0.101 56.306 56.287 -0.137 0.000 1.104 2229 K CB 0.945 33.416 32.500 -0.049 0.000 0.855 2229 K HN 0.104 nan 8.250 nan 0.000 0.531 2230 A N 1.215 123.779 122.820 -0.427 0.000 2.520 2230 A HA 0.053 4.373 4.320 0.001 0.000 0.235 2230 A C 0.875 178.346 177.584 -0.188 0.000 1.065 2230 A CA 0.094 51.873 52.037 -0.430 0.000 0.764 2230 A CB 0.079 18.806 19.000 -0.454 0.000 1.002 2230 A HN 0.307 nan 8.150 nan 0.000 0.502 2231 L N 1.216 122.348 121.223 -0.152 0.000 2.592 2231 L HA 0.181 4.522 4.340 0.001 0.000 0.227 2231 L C 0.881 177.776 176.870 0.041 0.000 1.127 2231 L CA 0.576 55.326 54.840 -0.149 0.000 0.884 2231 L CB -0.189 41.539 42.059 -0.552 0.000 1.065 2231 L HN 0.663 nan 8.230 nan 0.000 0.457 2232 S N -0.771 114.960 115.700 0.051 0.000 2.535 2232 S HA 0.281 4.752 4.470 0.001 0.000 0.272 2232 S C -1.010 173.622 174.600 0.053 0.000 1.149 2232 S CA -0.665 57.597 58.200 0.102 0.000 0.888 2232 S CB 1.038 64.351 63.200 0.189 0.000 1.110 2232 S HN 0.279 nan 8.310 nan 0.000 0.463 2233 D N 1.579 122.011 120.400 0.053 0.000 2.751 2233 D HA -0.177 4.463 4.640 0.001 0.000 0.233 2233 D C 1.094 177.381 176.300 -0.022 0.000 1.149 2233 D CA 1.150 55.164 54.000 0.024 0.000 0.682 2233 D CB -1.312 39.502 40.800 0.023 0.000 1.068 2233 D HN 0.703 nan 8.370 nan 0.000 0.429 2234 A N -0.572 122.227 122.820 -0.035 0.000 1.972 2234 A HA -0.160 4.161 4.320 0.001 0.000 0.219 2234 A C 2.286 179.838 177.584 -0.053 0.000 1.169 2234 A CA 1.804 53.796 52.037 -0.076 0.000 0.635 2234 A CB -0.103 18.851 19.000 -0.078 0.000 0.810 2234 A HN 0.306 nan 8.150 nan 0.000 0.446 2235 S N -0.817 114.868 115.700 -0.024 0.000 2.522 2235 S HA -0.035 4.436 4.470 0.001 0.000 0.227 2235 S C 1.618 176.211 174.600 -0.011 0.000 0.986 2235 S CA 1.443 59.636 58.200 -0.011 0.000 0.929 2235 S CB -0.150 63.056 63.200 0.011 0.000 0.769 2235 S HN 0.894 nan 8.310 nan 0.000 0.529 2236 T N -1.782 112.756 114.554 -0.027 0.000 2.975 2236 T HA 0.247 4.597 4.350 0.001 0.000 0.261 2236 T C 0.308 174.972 174.700 -0.061 0.000 0.984 2236 T CA -0.337 61.740 62.100 -0.038 0.000 0.911 2236 T CB 0.036 68.868 68.868 -0.059 0.000 1.127 2236 T HN 0.119 nan 8.240 nan 0.000 0.514 2237 Q N 1.377 121.141 119.800 -0.060 0.000 2.313 2237 Q HA 0.369 4.710 4.340 0.001 0.000 0.266 2237 Q C -0.785 175.195 176.000 -0.034 0.000 0.989 2237 Q CA -0.458 55.314 55.803 -0.051 0.000 0.890 2237 Q CB 1.122 29.843 28.738 -0.027 0.000 1.200 2237 Q HN 0.309 nan 8.270 nan 0.000 0.396 2238 L N 6.135 127.333 121.223 -0.041 0.000 2.410 2238 L HA 0.201 4.541 4.340 0.001 0.000 0.273 2238 L C -2.303 174.555 176.870 -0.019 0.000 1.152 2238 L CA -1.330 53.487 54.840 -0.038 0.000 0.855 2238 L CB 0.572 42.596 42.059 -0.060 0.000 1.129 2238 L HN 0.400 nan 8.230 nan 0.000 0.463 2239 P HA -0.007 nan 4.420 nan 0.000 0.267 2239 P C 0.952 178.245 177.300 -0.012 0.000 1.205 2239 P CA 0.070 63.171 63.100 0.001 0.000 0.765 2239 P CB 0.599 32.294 31.700 -0.007 0.000 0.828 2240 L N 2.979 124.201 121.223 -0.002 0.000 2.051 2240 L HA -0.282 4.059 4.340 0.001 0.000 0.214 2240 L C 2.072 178.928 176.870 -0.023 0.000 1.076 2240 L CA 2.554 57.382 54.840 -0.021 0.000 0.758 2240 L CB -0.655 41.388 42.059 -0.026 0.000 0.890 2240 L HN 0.455 nan 8.230 nan 0.000 0.433 2241 S N -1.596 114.094 115.700 -0.017 0.000 2.469 2241 S HA -0.224 4.247 4.470 0.001 0.000 0.238 2241 S C 1.581 176.168 174.600 -0.023 0.000 0.998 2241 S CA 0.890 59.081 58.200 -0.016 0.000 0.957 2241 S CB -0.197 62.997 63.200 -0.010 0.000 0.764 2241 S HN 0.577 nan 8.310 nan 0.000 0.514 2242 Q N -0.348 119.429 119.800 -0.039 0.000 2.356 2242 Q HA 0.319 4.659 4.340 0.001 0.000 0.205 2242 Q C 1.693 177.637 176.000 -0.094 0.000 0.901 2242 Q CA -0.058 55.703 55.803 -0.070 0.000 0.938 2242 Q CB -0.060 28.624 28.738 -0.090 0.000 1.081 2242 Q HN 0.438 nan 8.270 nan 0.000 0.517 2243 L N 1.511 122.699 121.223 -0.059 0.000 2.017 2243 L HA -0.204 4.136 4.340 0.001 0.000 0.208 2243 L C 2.167 179.029 176.870 -0.013 0.000 1.073 2243 L CA 1.960 56.772 54.840 -0.047 0.000 0.745 2243 L CB -0.369 41.681 42.059 -0.016 0.000 0.894 2243 L HN 0.213 nan 8.230 nan 0.000 0.432 2244 E N -0.961 119.263 120.200 0.041 0.000 2.058 2244 E HA -0.218 4.132 4.350 0.001 0.000 0.194 2244 E C 2.067 178.718 176.600 0.085 0.000 0.997 2244 E CA 1.236 57.718 56.400 0.137 0.000 0.801 2244 E CB -0.482 29.313 29.700 0.159 0.000 0.746 2244 E HN 0.618 nan 8.360 nan 0.000 0.450 2245 G N 1.184 109.992 108.800 0.014 0.000 2.418 2245 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 2245 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 2245 G C 1.601 176.444 174.900 -0.095 0.000 1.158 2245 G CA 0.871 45.964 45.100 -0.013 0.000 0.771 2245 G HN 0.260 nan 8.290 nan 0.000 0.545 2246 I N 0.412 120.840 120.570 -0.238 0.000 2.315 2246 I HA -0.081 4.089 4.170 0.001 0.000 0.248 2246 I C 2.631 178.667 176.117 -0.135 0.000 1.117 2246 I CA 0.643 61.726 61.300 -0.362 0.000 1.404 2246 I CB -0.182 37.542 38.000 -0.461 0.000 1.071 2246 I HN 0.157 nan 8.210 nan 0.000 0.419 2247 I N 0.672 121.157 120.570 -0.142 0.000 2.179 2247 I HA -0.282 3.889 4.170 0.001 0.000 0.242 2247 I C 2.631 178.569 176.117 -0.299 0.000 1.088 2247 I CA 1.350 62.508 61.300 -0.237 0.000 1.357 2247 I CB -0.342 37.430 38.000 -0.380 0.000 1.051 2247 I HN 0.222 nan 8.210 nan 0.000 0.409 2248 E N 1.627 121.710 120.200 -0.195 0.000 2.077 2248 E HA -0.209 4.141 4.350 0.001 0.000 0.193 2248 E C 2.085 178.690 176.600 0.008 0.000 0.989 2248 E CA 1.791 58.171 56.400 -0.033 0.000 0.800 2248 E CB -0.200 29.601 29.700 0.168 0.000 0.746 2248 E HN 0.408 nan 8.360 nan 0.000 0.452 2249 A N 0.669 123.525 122.820 0.060 0.000 1.902 2249 A HA -0.152 4.169 4.320 0.001 0.000 0.217 2249 A C 2.427 180.054 177.584 0.071 0.000 1.181 2249 A CA 1.575 53.695 52.037 0.139 0.000 0.623 2249 A CB -0.784 18.451 19.000 0.391 0.000 0.818 2249 A HN 0.374 nan 8.150 nan 0.000 0.443 2250 I N -0.288 120.303 120.570 0.035 0.000 2.127 2250 I HA -0.307 3.864 4.170 0.001 0.000 0.241 2250 I C 2.428 178.438 176.117 -0.178 0.000 1.075 2250 I CA 1.483 62.754 61.300 -0.049 0.000 1.334 2250 I CB -0.361 37.604 38.000 -0.059 0.000 1.040 2250 I HN 0.324 nan 8.210 nan 0.000 0.405 2251 L N 0.092 121.199 121.223 -0.194 0.000 2.046 2251 L HA -0.217 4.124 4.340 0.001 0.000 0.208 2251 L C 2.476 179.280 176.870 -0.110 0.000 1.077 2251 L CA 1.474 56.197 54.840 -0.197 0.000 0.747 2251 L CB -0.666 41.313 42.059 -0.133 0.000 0.896 2251 L HN 0.272 nan 8.230 nan 0.000 0.432 2252 E N 0.419 120.588 120.200 -0.052 0.000 2.051 2252 E HA -0.206 4.145 4.350 0.001 0.000 0.192 2252 E C 2.288 178.863 176.600 -0.042 0.000 0.991 2252 E CA 1.263 57.648 56.400 -0.026 0.000 0.799 2252 E CB -0.119 29.585 29.700 0.007 0.000 0.748 2252 E HN 0.456 nan 8.360 nan 0.000 0.449 2253 I N 0.832 121.377 120.570 -0.042 0.000 2.226 2253 I HA -0.272 3.899 4.170 0.001 0.000 0.245 2253 I C 2.752 178.838 176.117 -0.051 0.000 1.100 2253 I CA 1.043 62.319 61.300 -0.040 0.000 1.374 2253 I CB -0.253 37.727 38.000 -0.033 0.000 1.057 2253 I HN 0.042 nan 8.210 nan 0.000 0.413 2254 R N 1.043 121.490 120.500 -0.088 0.000 2.081 2254 R HA -0.227 4.114 4.340 0.001 0.000 0.235 2254 R C 2.353 178.571 176.300 -0.137 0.000 1.131 2254 R CA 1.603 57.647 56.100 -0.093 0.000 0.960 2254 R CB -0.268 29.891 30.300 -0.235 0.000 0.856 2254 R HN 0.259 nan 8.270 nan 0.000 0.436 2255 E N 0.355 120.483 120.200 -0.120 0.000 2.058 2255 E HA -0.164 4.187 4.350 0.001 0.000 0.194 2255 E C 1.869 178.394 176.600 -0.124 0.000 0.997 2255 E CA 1.806 58.139 56.400 -0.111 0.000 0.801 2255 E CB -0.019 29.640 29.700 -0.069 0.000 0.746 2255 E HN 0.290 nan 8.360 nan 0.000 0.450 2256 V N 0.996 120.856 119.914 -0.089 0.000 2.323 2256 V HA -0.159 3.962 4.120 0.001 0.000 0.244 2256 V C 2.572 178.628 176.094 -0.064 0.000 1.041 2256 V CA 1.697 63.961 62.300 -0.060 0.000 1.025 2256 V CB -0.856 30.959 31.823 -0.014 0.000 0.656 2256 V HN 0.337 nan 8.190 nan 0.000 0.451 2257 A N 0.914 123.693 122.820 -0.069 0.000 1.969 2257 A HA -0.175 4.145 4.320 0.001 0.000 0.218 2257 A C 2.500 179.811 177.584 -0.455 0.000 1.169 2257 A CA 1.899 53.910 52.037 -0.042 0.000 0.635 2257 A CB -0.771 18.269 19.000 0.067 0.000 0.810 2257 A HN 0.683 nan 8.150 nan 0.000 0.445 2258 S N 0.375 115.573 115.700 -0.837 0.000 2.420 2258 S HA -0.279 4.192 4.470 0.001 0.000 0.237 2258 S C 1.823 175.931 174.600 -0.819 0.000 1.023 2258 S CA 1.709 59.037 58.200 -1.453 0.000 0.991 2258 S CB -0.468 62.310 63.200 -0.702 0.000 0.792 2258 S HN 0.679 nan 8.310 nan 0.000 0.488 2259 K N 0.473 120.525 120.400 -0.580 0.000 2.209 2259 K HA -0.126 4.195 4.320 0.001 0.000 0.204 2259 K C 0.865 177.060 176.600 -0.675 0.000 1.048 2259 K CA 1.398 57.313 56.287 -0.620 0.000 0.940 2259 K CB -0.231 31.797 32.500 -0.787 0.000 0.729 2259 K HN 0.641 nan 8.250 nan 0.000 0.451 2260 Y N -0.739 119.451 120.300 -0.184 0.000 2.458 2260 Y HA 0.136 4.686 4.550 0.001 0.000 0.256 2260 Y C -0.282 175.670 175.900 0.086 0.000 1.159 2260 Y CA -0.972 57.100 58.100 -0.046 0.000 1.261 2260 Y CB 0.193 38.638 38.460 -0.025 0.000 1.119 2260 Y HN -0.132 nan 8.280 nan 0.000 0.524 2261 Y N 2.166 122.503 120.300 0.061 0.000 2.632 2261 Y HA 0.069 4.620 4.550 0.001 0.000 0.329 2261 Y C 0.739 176.655 175.900 0.027 0.000 1.174 2261 Y CA -1.042 57.082 58.100 0.041 0.000 1.469 2261 Y CB -0.156 38.315 38.460 0.020 0.000 1.242 2261 Y HN 0.126 nan 8.280 nan 0.000 0.540 2262 E N 0.839 121.147 120.200 0.179 0.000 2.415 2262 E HA 0.086 4.437 4.350 0.001 0.000 0.262 2262 E C -0.083 176.558 176.600 0.069 0.000 1.038 2262 E CA 0.081 56.538 56.400 0.095 0.000 0.921 2262 E CB 0.248 29.981 29.700 0.056 0.000 0.950 2262 E HN 0.433 nan 8.360 nan 0.000 0.438 2263 T N 3.840 118.422 114.554 0.046 0.000 2.834 2263 T HA 0.161 4.512 4.350 0.001 0.000 0.298 2263 T C 0.967 175.673 174.700 0.010 0.000 0.966 2263 T CA -0.220 61.898 62.100 0.030 0.000 1.141 2263 T CB -0.165 68.717 68.868 0.022 0.000 0.905 2263 T HN 0.564 nan 8.240 nan 0.000 0.535 2264 I N 0.000 120.570 120.570 -0.000 0.000 2.984 2264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 2264 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 2264 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 2264 I HN 0.000 nan 8.210 nan 0.000 0.494