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 3ga6_1_B DATA FIRST_RESID 2002 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGN DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIE 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 2002 A HA 0.000 nan 4.320 nan 0.000 0.244 2002 A C 0.000 177.593 177.584 0.015 0.000 1.274 2002 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2002 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2003 V N 0.697 120.613 119.914 0.004 0.000 2.649 2003 V HA 0.525 4.639 4.120 -0.009 0.000 0.292 2003 V C 0.076 176.178 176.094 0.013 0.000 1.055 2003 V CA -0.125 62.172 62.300 -0.005 0.000 1.023 2003 V CB 1.132 32.944 31.823 -0.019 0.000 0.992 2003 V HN 0.721 nan 8.190 nan 0.000 0.480 2004 L N 4.386 125.613 121.223 0.006 0.000 2.362 2004 L HA 0.583 4.917 4.340 -0.009 0.000 0.275 2004 L C -0.271 176.610 176.870 0.019 0.000 0.998 2004 L CA -0.588 54.266 54.840 0.024 0.000 0.820 2004 L CB 1.710 43.788 42.059 0.032 0.000 1.270 2004 L HN 0.662 nan 8.230 nan 0.000 0.415 2005 K N 5.881 126.317 120.400 0.059 0.000 2.293 2005 K HA 0.582 4.896 4.320 -0.009 0.000 0.267 2005 K C -1.379 175.280 176.600 0.098 0.000 1.010 2005 K CA -0.434 55.911 56.287 0.097 0.000 0.875 2005 K CB 0.957 33.544 32.500 0.146 0.000 1.106 2005 K HN 0.536 nan 8.250 nan 0.000 0.450 2006 I N 6.275 126.869 120.570 0.040 0.000 2.433 2006 I HA 0.381 4.546 4.170 -0.009 0.000 0.292 2006 I C -0.255 175.958 176.117 0.160 0.000 1.001 2006 I CA -0.980 60.383 61.300 0.104 0.000 1.119 2006 I CB 1.615 39.670 38.000 0.093 0.000 1.289 2006 I HN 0.529 nan 8.210 nan 0.000 0.438 2007 I N 4.107 124.839 120.570 0.271 0.000 2.530 2007 I HA 0.336 4.500 4.170 -0.009 0.000 0.297 2007 I C -0.149 176.184 176.117 0.361 0.000 1.011 2007 I CA -0.470 61.005 61.300 0.292 0.000 1.107 2007 I CB 2.200 40.335 38.000 0.225 0.000 1.285 2007 I HN 0.460 nan 8.210 nan 0.000 0.436 2008 S N 5.486 121.366 115.700 0.300 0.000 2.605 2008 S HA 0.529 4.993 4.470 -0.009 0.000 0.308 2008 S C -1.876 172.858 174.600 0.224 0.000 1.113 2008 S CA -0.396 57.902 58.200 0.164 0.000 1.049 2008 S CB 0.978 64.069 63.200 -0.182 0.000 1.001 2008 S HN 0.495 nan 8.310 nan 0.000 0.480 2009 W N 4.909 126.224 121.300 0.025 0.000 2.830 2009 W HA 0.451 5.105 4.660 -0.009 0.000 0.335 2009 W C -0.954 175.502 176.519 -0.104 0.000 1.043 2009 W CA -1.436 55.899 57.345 -0.017 0.000 1.239 2009 W CB 0.800 30.262 29.460 0.004 0.000 1.378 2009 W HN 0.727 nan 8.180 nan 0.000 0.456 2010 N N 3.874 122.632 118.700 0.098 0.000 2.439 2010 N HA 0.247 4.982 4.740 -0.009 0.000 0.243 2010 N C 0.334 175.556 175.510 -0.480 0.000 1.088 2010 N CA -0.008 52.834 53.050 -0.347 0.000 0.940 2010 N CB 1.155 39.217 38.487 -0.709 0.000 1.180 2010 N HN 0.214 nan 8.380 nan 0.000 0.505 2011 V N 3.031 122.545 119.914 -0.668 0.000 3.052 2011 V HA 0.008 4.123 4.120 -0.009 0.000 0.254 2011 V C 0.616 176.420 176.094 -0.483 0.000 1.100 2011 V CA 0.169 61.926 62.300 -0.905 0.000 1.112 2011 V CB -1.244 30.008 31.823 -0.951 0.000 0.738 2011 V HN 0.972 nan 8.190 nan 0.000 0.469 2012 N N 1.271 119.759 118.700 -0.355 0.000 2.608 2012 N HA -0.100 4.635 4.740 -0.009 0.000 0.273 2012 N C 0.076 175.489 175.510 -0.161 0.000 1.133 2012 N CA 1.248 54.183 53.050 -0.191 0.000 0.726 2012 N CB -1.182 37.297 38.487 -0.013 0.000 0.890 2012 N HN 0.984 nan 8.380 nan 0.000 0.548 2013 G N 0.872 109.550 108.800 -0.202 0.000 3.081 2013 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.603 2013 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.603 2013 G C 0.593 175.355 174.900 -0.231 0.000 1.106 2013 G CA -0.058 44.941 45.100 -0.168 0.000 1.001 2013 G HN 0.840 nan 8.290 nan 0.000 0.445 2014 L N 2.617 123.691 121.223 -0.248 0.000 2.093 2014 L HA 0.171 4.505 4.340 -0.009 0.000 0.208 2014 L C 2.691 179.436 176.870 -0.208 0.000 1.085 2014 L CA 2.379 57.030 54.840 -0.315 0.000 0.755 2014 L CB -0.478 41.423 42.059 -0.263 0.000 0.904 2014 L HN 0.636 nan 8.230 nan 0.000 0.435 2015 R N -0.444 119.984 120.500 -0.119 0.000 2.096 2015 R HA -0.112 4.222 4.340 -0.009 0.000 0.235 2015 R C 2.244 178.555 176.300 0.017 0.000 1.127 2015 R CA 1.306 57.395 56.100 -0.019 0.000 0.968 2015 R CB -0.611 29.674 30.300 -0.025 0.000 0.861 2015 R HN 0.536 nan 8.270 nan 0.000 0.440 2016 A N 0.389 123.182 122.820 -0.044 0.000 1.873 2016 A HA -0.101 4.214 4.320 -0.009 0.000 0.215 2016 A C 2.240 179.812 177.584 -0.020 0.000 1.186 2016 A CA 1.217 53.233 52.037 -0.035 0.000 0.616 2016 A CB -0.614 18.355 19.000 -0.051 0.000 0.823 2016 A HN 0.196 nan 8.150 nan 0.000 0.442 2017 V N -0.156 119.713 119.914 -0.076 0.000 2.759 2017 V HA -0.218 3.897 4.120 -0.009 0.000 0.256 2017 V C 2.264 178.446 176.094 0.148 0.000 1.080 2017 V CA 2.270 64.544 62.300 -0.043 0.000 1.101 2017 V CB -0.870 30.772 31.823 -0.302 0.000 0.698 2017 V HN 0.817 nan 8.190 nan 0.000 0.477 2018 H N 0.107 119.183 119.070 0.011 0.000 2.389 2018 H HA -0.077 4.474 4.556 -0.009 0.000 0.299 2018 H C 2.195 177.590 175.328 0.113 0.000 1.081 2018 H CA 1.270 57.392 56.048 0.123 0.000 1.345 2018 H CB 0.209 30.004 29.762 0.055 0.000 1.393 2018 H HN 0.322 nan 8.280 nan 0.000 0.520 2019 R N 0.466 120.950 120.500 -0.028 0.000 2.323 2019 R HA 0.007 4.341 4.340 -0.009 0.000 0.198 2019 R C 0.682 176.976 176.300 -0.010 0.000 0.988 2019 R CA 0.532 56.583 56.100 -0.080 0.000 1.041 2019 R CB 0.273 30.543 30.300 -0.050 0.000 0.926 2019 R HN 0.348 nan 8.270 nan 0.000 0.476 2020 K N -0.919 119.514 120.400 0.055 0.000 2.592 2020 K HA 0.195 4.510 4.320 -0.009 0.000 0.203 2020 K C 0.288 176.976 176.600 0.146 0.000 1.070 2020 K CA 0.309 56.646 56.287 0.084 0.000 1.062 2020 K CB 1.768 34.322 32.500 0.089 0.000 0.814 2020 K HN 0.161 nan 8.250 nan 0.000 0.502 2021 G N 1.616 110.519 108.800 0.171 0.000 2.132 2021 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.228 2021 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.228 2021 G C 0.409 175.516 174.900 0.345 0.000 1.000 2021 G CA 0.084 45.314 45.100 0.216 0.000 0.693 2021 G HN 0.414 nan 8.290 nan 0.000 0.515 2022 F N 0.444 120.560 119.950 0.276 0.000 2.120 2022 F HA -0.005 4.517 4.527 -0.009 0.000 0.300 2022 F C 2.318 178.411 175.800 0.488 0.000 1.095 2022 F CA 2.279 60.518 58.000 0.399 0.000 1.249 2022 F CB -0.155 39.006 39.000 0.269 0.000 0.995 2022 F HN 0.237 nan 8.300 nan 0.000 0.480 2023 L N -0.294 121.128 121.223 0.331 0.000 2.141 2023 L HA -0.186 4.148 4.340 -0.009 0.000 0.209 2023 L C 2.360 179.267 176.870 0.063 0.000 1.094 2023 L CA 1.265 56.202 54.840 0.162 0.000 0.763 2023 L CB -0.503 41.737 42.059 0.301 0.000 0.908 2023 L HN 0.090 nan 8.230 nan 0.000 0.437 2024 K N -0.650 119.829 120.400 0.132 0.000 2.076 2024 K HA -0.191 4.123 4.320 -0.009 0.000 0.204 2024 K C 1.661 178.321 176.600 0.101 0.000 1.051 2024 K CA 1.078 57.422 56.287 0.095 0.000 0.949 2024 K CB -0.475 32.096 32.500 0.118 0.000 0.726 2024 K HN 0.293 nan 8.250 nan 0.000 0.443 2025 W N 0.257 121.556 121.300 -0.001 0.000 2.335 2025 W HA -0.219 4.435 4.660 -0.011 0.000 0.311 2025 W C 1.728 178.251 176.519 0.006 0.000 1.213 2025 W CA 1.664 59.012 57.345 0.005 0.000 1.274 2025 W CB -0.626 28.858 29.460 0.041 0.000 1.148 2025 W HN 0.112 nan 8.180 nan 0.000 0.498 2026 F N 0.775 120.446 119.950 -0.465 0.000 2.134 2026 F HA -0.312 4.209 4.527 -0.009 0.000 0.299 2026 F C 2.415 177.912 175.800 -0.504 0.000 1.097 2026 F CA 1.568 59.095 58.000 -0.789 0.000 1.264 2026 F CB -0.350 38.181 39.000 -0.782 0.000 1.001 2026 F HN 0.036 nan 8.300 nan 0.000 0.479 2027 M N 1.022 120.461 119.600 -0.269 0.000 2.195 2027 M HA -0.263 4.211 4.480 -0.009 0.000 0.260 2027 M C 1.680 177.870 176.300 -0.183 0.000 1.066 2027 M CA 1.965 57.119 55.300 -0.243 0.000 1.089 2027 M CB -0.406 32.117 32.600 -0.128 0.000 1.377 2027 M HN 0.182 nan 8.290 nan 0.000 0.411 2028 E N -0.934 119.151 120.200 -0.191 0.000 2.140 2028 E HA -0.093 4.251 4.350 -0.009 0.000 0.191 2028 E C 1.949 178.439 176.600 -0.183 0.000 0.973 2028 E CA 0.792 57.101 56.400 -0.152 0.000 0.829 2028 E CB -0.043 29.595 29.700 -0.103 0.000 0.781 2028 E HN 0.551 nan 8.360 nan 0.000 0.466 2029 E N 1.184 121.184 120.200 -0.332 0.000 2.107 2029 E HA -0.099 4.245 4.350 -0.009 0.000 0.191 2029 E C 0.097 176.643 176.600 -0.089 0.000 0.982 2029 E CA 0.442 56.687 56.400 -0.258 0.000 0.809 2029 E CB -0.073 29.320 29.700 -0.512 0.000 0.756 2029 E HN 0.141 nan 8.360 nan 0.000 0.459 2030 K N 0.716 121.082 120.400 -0.057 0.000 3.490 2030 K HA -0.170 4.144 4.320 -0.009 0.000 0.273 2030 K C -2.452 174.261 176.600 0.189 0.000 0.916 2030 K CA 0.040 56.374 56.287 0.078 0.000 0.718 2030 K CB -1.477 31.032 32.500 0.015 0.000 1.477 2030 K HN 0.193 nan 8.250 nan 0.000 0.452 2031 P HA -0.015 nan 4.420 nan 0.000 0.272 2031 P C 0.355 177.861 177.300 0.343 0.000 1.254 2031 P CA -0.265 62.989 63.100 0.258 0.000 0.795 2031 P CB 0.542 32.383 31.700 0.235 0.000 1.022 2032 D N -0.544 120.006 120.400 0.249 0.000 2.213 2032 D HA 0.086 4.721 4.640 -0.009 0.000 0.205 2032 D C 0.626 177.116 176.300 0.317 0.000 0.961 2032 D CA 1.310 55.450 54.000 0.234 0.000 0.853 2032 D CB 0.225 41.101 40.800 0.126 0.000 0.967 2032 D HN 0.305 nan 8.370 nan 0.000 0.496 2033 I N 1.196 121.937 120.570 0.285 0.000 2.569 2033 I HA 0.244 4.408 4.170 -0.009 0.000 0.290 2033 I C -0.885 175.408 176.117 0.292 0.000 1.088 2033 I CA -0.613 60.873 61.300 0.310 0.000 1.047 2033 I CB 3.148 41.269 38.000 0.203 0.000 1.237 2033 I HN -0.222 nan 8.210 nan 0.000 0.421 2034 L N 5.860 127.254 121.223 0.285 0.000 2.305 2034 L HA 0.566 4.900 4.340 -0.009 0.000 0.284 2034 L C -1.163 175.855 176.870 0.247 0.000 1.013 2034 L CA -0.327 54.614 54.840 0.167 0.000 0.819 2034 L CB 1.316 43.250 42.059 -0.210 0.000 1.227 2034 L HN 0.738 nan 8.230 nan 0.000 0.417 2035 C N 5.956 125.403 119.300 0.245 0.000 2.281 2035 C HA 0.546 5.001 4.460 -0.009 0.000 0.325 2035 C C 0.296 175.383 174.990 0.162 0.000 1.282 2035 C CA -0.786 58.350 59.018 0.197 0.000 1.640 2035 C CB 0.709 28.571 27.740 0.203 0.000 2.288 2035 C HN 0.627 nan 8.230 nan 0.000 0.507 2036 L N 3.121 124.400 121.223 0.094 0.000 2.334 2036 L HA 0.621 4.955 4.340 -0.009 0.000 0.272 2036 L C -0.378 176.437 176.870 -0.092 0.000 1.020 2036 L CA -0.410 54.437 54.840 0.011 0.000 0.812 2036 L CB 1.321 43.367 42.059 -0.022 0.000 1.264 2036 L HN 0.612 nan 8.230 nan 0.000 0.439 2037 Q N -0.021 119.652 119.800 -0.211 0.000 2.433 2037 Q HA 0.341 4.676 4.340 -0.009 0.000 0.279 2037 Q C -0.954 174.696 176.000 -0.584 0.000 1.105 2037 Q CA -0.912 54.669 55.803 -0.370 0.000 0.815 2037 Q CB 1.674 30.180 28.738 -0.386 0.000 1.403 2037 Q HN 0.487 nan 8.270 nan 0.000 0.435 2038 E N 0.930 120.638 120.200 -0.820 0.000 2.273 2038 E HA -0.222 4.122 4.350 -0.009 0.000 0.177 2038 E C -0.190 176.147 176.600 -0.439 0.000 1.511 2038 E CA 0.085 56.025 56.400 -0.767 0.000 0.675 2038 E CB -0.632 28.489 29.700 -0.965 0.000 1.094 2038 E HN 0.572 nan 8.360 nan 0.000 0.348 2039 I N -1.277 119.108 120.570 -0.309 0.000 3.728 2039 I HA 0.157 4.322 4.170 -0.009 0.000 0.307 2039 I C 0.815 176.823 176.117 -0.182 0.000 1.276 2039 I CA 0.107 61.266 61.300 -0.234 0.000 1.285 2039 I CB 0.016 37.930 38.000 -0.142 0.000 1.038 2039 I HN 0.248 nan 8.210 nan 0.000 0.445 2040 K N 1.166 121.463 120.400 -0.172 0.000 3.177 2040 K HA -0.054 4.260 4.320 -0.009 0.000 0.266 2040 K C -0.079 176.471 176.600 -0.085 0.000 0.937 2040 K CA 0.638 56.858 56.287 -0.112 0.000 0.702 2040 K CB -1.729 30.713 32.500 -0.097 0.000 1.365 2040 K HN 0.765 nan 8.250 nan 0.000 0.466 2041 A N -0.788 121.981 122.820 -0.085 0.000 2.590 2041 A HA 0.713 5.027 4.320 -0.009 0.000 0.296 2041 A C -1.133 176.389 177.584 -0.102 0.000 1.050 2041 A CA -0.255 51.724 52.037 -0.096 0.000 0.697 2041 A CB 1.209 20.130 19.000 -0.131 0.000 1.277 2041 A HN 0.369 nan 8.150 nan 0.000 0.411 2042 A N 1.936 124.690 122.820 -0.109 0.000 2.279 2042 A HA 0.807 5.122 4.320 -0.009 0.000 0.303 2042 A C -1.652 175.787 177.584 -0.241 0.000 1.108 2042 A CA -1.609 50.353 52.037 -0.124 0.000 0.830 2042 A CB 0.030 18.983 19.000 -0.079 0.000 1.106 2042 A HN 0.489 nan 8.150 nan 0.000 0.493 2043 P HA -0.201 nan 4.420 nan 0.000 0.216 2043 P C 1.038 178.115 177.300 -0.371 0.000 1.153 2043 P CA 1.688 64.450 63.100 -0.563 0.000 0.858 2043 P CB 0.068 31.526 31.700 -0.403 0.000 0.789 2044 E N 0.256 120.332 120.200 -0.206 0.000 2.338 2044 E HA -0.190 4.155 4.350 -0.009 0.000 0.197 2044 E C 1.566 178.093 176.600 -0.121 0.000 1.007 2044 E CA 0.926 57.247 56.400 -0.133 0.000 0.849 2044 E CB -0.986 28.668 29.700 -0.077 0.000 0.774 2044 E HN 0.447 nan 8.360 nan 0.000 0.506 2045 Q N 0.388 120.103 119.800 -0.142 0.000 2.482 2045 Q HA 0.172 4.506 4.340 -0.009 0.000 0.209 2045 Q C 0.430 176.353 176.000 -0.128 0.000 0.961 2045 Q CA 0.156 55.892 55.803 -0.112 0.000 0.945 2045 Q CB 0.213 28.890 28.738 -0.102 0.000 1.012 2045 Q HN 0.276 nan 8.270 nan 0.000 0.515 2046 L N 1.723 122.830 121.223 -0.193 0.000 2.307 2046 L HA 0.358 4.692 4.340 -0.009 0.000 0.282 2046 L C -2.099 174.694 176.870 -0.128 0.000 1.051 2046 L CA -2.241 52.478 54.840 -0.202 0.000 0.804 2046 L CB 0.616 42.467 42.059 -0.347 0.000 1.197 2046 L HN -0.144 nan 8.230 nan 0.000 0.431 2047 P HA 0.016 nan 4.420 nan 0.000 0.270 2047 P C 0.269 177.557 177.300 -0.021 0.000 1.227 2047 P CA -0.192 62.897 63.100 -0.018 0.000 0.788 2047 P CB 0.569 32.292 31.700 0.039 0.000 0.926 2048 R N 1.179 121.706 120.500 0.046 0.000 2.148 2048 R HA -0.117 4.217 4.340 -0.009 0.000 0.223 2048 R C 1.140 177.519 176.300 0.133 0.000 1.088 2048 R CA 1.422 57.589 56.100 0.113 0.000 0.985 2048 R CB -0.072 30.314 30.300 0.143 0.000 0.880 2048 R HN 0.257 nan 8.270 nan 0.000 0.451 2049 K N 0.118 120.579 120.400 0.102 0.000 2.365 2049 K HA -0.072 4.242 4.320 -0.009 0.000 0.199 2049 K C 1.530 178.189 176.600 0.097 0.000 1.045 2049 K CA 0.502 56.863 56.287 0.123 0.000 0.962 2049 K CB -0.045 32.542 32.500 0.145 0.000 0.759 2049 K HN 0.102 nan 8.250 nan 0.000 0.469 2050 L N 0.353 121.567 121.223 -0.016 0.000 2.200 2050 L HA 0.174 4.508 4.340 -0.009 0.000 0.200 2050 L C 2.154 179.130 176.870 0.176 0.000 1.072 2050 L CA 1.299 56.112 54.840 -0.044 0.000 0.787 2050 L CB -0.266 41.559 42.059 -0.391 0.000 0.957 2050 L HN 0.004 nan 8.230 nan 0.000 0.459 2051 R N -1.229 119.294 120.500 0.039 0.000 2.092 2051 R HA -0.089 4.246 4.340 -0.009 0.000 0.231 2051 R C -0.057 176.241 176.300 -0.004 0.000 1.119 2051 R CA 0.966 57.040 56.100 -0.043 0.000 0.970 2051 R CB -0.005 30.072 30.300 -0.372 0.000 0.864 2051 R HN 0.396 nan 8.270 nan 0.000 0.440 2052 H N 0.014 119.256 119.070 0.287 0.000 2.866 2052 H HA 0.238 4.788 4.556 -0.010 0.000 0.287 2052 H C -1.188 174.286 175.328 0.243 0.000 1.106 2052 H CA -0.616 55.588 56.048 0.261 0.000 1.396 2052 H CB 1.472 31.326 29.762 0.153 0.000 1.469 2052 H HN -0.120 nan 8.280 nan 0.000 0.500 2053 V N 2.815 122.971 119.914 0.404 0.000 2.407 2053 V HA 0.048 4.163 4.120 -0.009 0.000 0.278 2053 V C 0.876 177.141 176.094 0.284 0.000 1.037 2053 V CA -0.733 61.728 62.300 0.267 0.000 0.900 2053 V CB 1.705 33.602 31.823 0.123 0.000 0.983 2053 V HN 0.669 nan 8.190 nan 0.000 0.459 2054 E N 3.210 123.514 120.200 0.173 0.000 2.502 2054 E HA 0.245 4.590 4.350 -0.009 0.000 0.261 2054 E C 1.306 177.966 176.600 0.100 0.000 0.974 2054 E CA 1.198 57.669 56.400 0.119 0.000 0.936 2054 E CB 0.293 30.028 29.700 0.057 0.000 0.926 2054 E HN 1.080 nan 8.360 nan 0.000 0.459 2055 G N 2.960 111.774 108.800 0.022 0.000 2.159 2055 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.256 2055 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.256 2055 G C -0.654 174.066 174.900 -0.301 0.000 0.977 2055 G CA 0.421 45.433 45.100 -0.147 0.000 0.652 2055 G HN 0.482 nan 8.290 nan 0.000 0.531 2056 Y N -0.920 119.451 120.300 0.119 0.000 2.442 2056 Y HA 0.739 5.283 4.550 -0.010 0.000 0.344 2056 Y C 0.355 176.385 175.900 0.216 0.000 0.976 2056 Y CA -1.276 56.953 58.100 0.215 0.000 1.040 2056 Y CB 1.681 40.333 38.460 0.320 0.000 1.228 2056 Y HN 0.185 nan 8.280 nan 0.000 0.451 2057 R N 1.778 122.492 120.500 0.356 0.000 2.349 2057 R HA 0.638 4.973 4.340 -0.009 0.000 0.299 2057 R C -0.979 175.361 176.300 0.068 0.000 1.027 2057 R CA -0.435 55.764 56.100 0.166 0.000 0.958 2057 R CB 0.736 31.132 30.300 0.159 0.000 1.047 2057 R HN 0.684 nan 8.270 nan 0.000 0.468 2058 S N 3.128 118.669 115.700 -0.266 0.000 2.513 2058 S HA 0.677 5.141 4.470 -0.009 0.000 0.299 2058 S C -0.963 173.083 174.600 -0.925 0.000 1.087 2058 S CA -0.762 57.101 58.200 -0.561 0.000 1.012 2058 S CB 0.975 63.833 63.200 -0.571 0.000 1.044 2058 S HN 0.374 nan 8.310 nan 0.000 0.485 2059 F N 1.474 121.057 119.950 -0.612 0.000 2.507 2059 F HA 0.580 5.101 4.527 -0.011 0.000 0.328 2059 F C -0.905 174.528 175.800 -0.611 0.000 1.136 2059 F CA -0.956 56.804 58.000 -0.399 0.000 0.930 2059 F CB 1.382 40.260 39.000 -0.203 0.000 1.166 2059 F HN 0.540 nan 8.300 nan 0.000 0.436 2060 F N 1.229 121.170 119.950 -0.016 0.000 2.449 2060 F HA 0.505 5.024 4.527 -0.013 0.000 0.342 2060 F C 0.161 175.946 175.800 -0.025 0.000 1.127 2060 F CA -0.720 57.241 58.000 -0.065 0.000 0.975 2060 F CB 2.180 41.112 39.000 -0.113 0.000 1.146 2060 F HN 0.242 nan 8.300 nan 0.000 0.444 2061 T N 4.902 119.529 114.554 0.121 0.000 3.155 2061 T HA 0.281 4.625 4.350 -0.009 0.000 0.384 2061 T C -2.681 172.044 174.700 0.043 0.000 1.351 2061 T CA -1.416 60.720 62.100 0.060 0.000 1.198 2061 T CB 0.539 69.413 68.868 0.011 0.000 1.106 2061 T HN 0.180 nan 8.240 nan 0.000 0.564 2062 P HA 0.503 nan 4.420 nan 0.000 0.276 2062 P C -0.336 176.980 177.300 0.027 0.000 1.244 2062 P CA -0.532 62.582 63.100 0.023 0.000 0.801 2062 P CB 0.810 32.517 31.700 0.012 0.000 1.006 2063 A N 1.668 124.511 122.820 0.038 0.000 2.346 2063 A HA 0.118 4.432 4.320 -0.009 0.000 0.252 2063 A C 1.349 178.973 177.584 0.067 0.000 1.089 2063 A CA -0.174 51.912 52.037 0.081 0.000 0.797 2063 A CB -0.303 18.807 19.000 0.183 0.000 1.047 2063 A HN 0.609 nan 8.150 nan 0.000 0.494 2064 E N -0.337 119.900 120.200 0.062 0.000 2.158 2064 E HA -0.087 4.257 4.350 -0.009 0.000 0.191 2064 E C 0.720 177.336 176.600 0.027 0.000 0.982 2064 E CA 0.431 56.849 56.400 0.031 0.000 0.823 2064 E CB 0.028 29.736 29.700 0.014 0.000 0.766 2064 E HN 0.564 nan 8.360 nan 0.000 0.468 2065 R N 2.746 123.276 120.500 0.049 0.000 2.404 2065 R HA -0.004 4.331 4.340 -0.009 0.000 0.315 2065 R C -0.197 176.147 176.300 0.074 0.000 1.032 2065 R CA 0.044 56.160 56.100 0.026 0.000 0.992 2065 R CB 0.281 30.549 30.300 -0.054 0.000 0.959 2065 R HN -0.217 nan 8.270 nan 0.000 0.428 2066 K N 3.564 123.981 120.400 0.029 0.000 2.524 2066 K HA 0.011 4.325 4.320 -0.009 0.000 0.279 2066 K C 0.354 176.986 176.600 0.052 0.000 0.993 2066 K CA 1.343 57.645 56.287 0.026 0.000 1.030 2066 K CB 0.169 32.669 32.500 0.000 0.000 0.891 2066 K HN 0.938 nan 8.250 nan 0.000 0.488 2067 G N 2.937 111.761 108.800 0.039 0.000 2.225 2067 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.267 2067 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.267 2067 G C -0.800 174.160 174.900 0.101 0.000 1.024 2067 G CA 0.810 45.933 45.100 0.038 0.000 0.784 2067 G HN 0.676 nan 8.290 nan 0.000 0.507 2068 Y N -0.142 120.140 120.300 -0.031 0.000 2.442 2068 Y HA 0.575 5.117 4.550 -0.014 0.000 0.344 2068 Y C 0.723 176.626 175.900 0.006 0.000 0.976 2068 Y CA 0.325 58.415 58.100 -0.016 0.000 1.040 2068 Y CB 1.740 40.185 38.460 -0.025 0.000 1.228 2068 Y HN 1.077 nan 8.280 nan 0.000 0.451 2069 S N 3.335 118.609 115.700 -0.710 0.000 3.938 2069 S HA -0.046 4.419 4.470 -0.009 0.000 0.624 2069 S C 0.192 174.650 174.600 -0.238 0.000 2.186 2069 S CA 2.382 60.298 58.200 -0.473 0.000 4.144 2069 S CB -1.881 60.942 63.200 -0.627 0.000 0.230 2069 S HN 2.806 nan 8.310 nan 0.000 0.755 2070 G N -0.530 108.200 108.800 -0.117 0.000 2.879 2070 G HA2 0.366 4.320 3.960 -0.009 0.000 0.686 2070 G HA3 0.366 4.320 3.960 -0.009 0.000 0.686 2070 G C -0.255 174.585 174.900 -0.100 0.000 1.115 2070 G CA -0.011 45.043 45.100 -0.076 0.000 0.770 2070 G HN 2.064 nan 8.290 nan 0.000 0.601 2071 V N -0.246 119.638 119.914 -0.049 0.000 3.046 2071 V HA 1.095 5.209 4.120 -0.009 0.000 0.316 2071 V C 0.428 176.500 176.094 -0.037 0.000 1.104 2071 V CA -0.168 62.093 62.300 -0.064 0.000 1.006 2071 V CB 1.760 33.553 31.823 -0.051 0.000 1.058 2071 V HN 2.810 nan 8.190 nan 0.000 0.440 2072 A N 3.478 126.251 122.820 -0.078 0.000 2.572 2072 A HA 0.911 5.226 4.320 -0.009 0.000 0.295 2072 A C -0.985 176.484 177.584 -0.192 0.000 1.072 2072 A CA -0.582 51.327 52.037 -0.214 0.000 0.691 2072 A CB 2.161 21.027 19.000 -0.222 0.000 1.291 2072 A HN 1.488 nan 8.150 nan 0.000 0.404 2073 M N 1.590 121.001 119.600 -0.315 0.000 2.267 2073 M HA 0.638 5.112 4.480 -0.009 0.000 0.289 2073 M C -2.295 173.910 176.300 -0.158 0.000 1.043 2073 M CA -0.356 54.904 55.300 -0.066 0.000 0.928 2073 M CB 1.568 34.226 32.600 0.096 0.000 1.613 2073 M HN 0.722 nan 8.290 nan 0.000 0.450 2074 Y N 1.807 122.190 120.300 0.138 0.000 2.352 2074 Y HA 0.668 5.214 4.550 -0.006 0.000 0.339 2074 Y C 0.096 176.270 175.900 0.457 0.000 0.992 2074 Y CA -0.458 57.793 58.100 0.252 0.000 1.100 2074 Y CB 2.296 40.856 38.460 0.167 0.000 1.192 2074 Y HN 0.590 nan 8.280 nan 0.000 0.458 2075 T N 2.482 117.474 114.554 0.730 0.000 2.993 2075 T HA 0.271 4.615 4.350 -0.009 0.000 0.312 2075 T C 0.474 175.479 174.700 0.509 0.000 1.115 2075 T CA -0.745 61.747 62.100 0.652 0.000 1.027 2075 T CB 1.094 70.319 68.868 0.596 0.000 1.116 2075 T HN 0.767 nan 8.240 nan 0.000 0.464 2076 K N 1.903 122.474 120.400 0.285 0.000 2.057 2076 K HA 0.095 4.409 4.320 -0.009 0.000 0.206 2076 K C 0.571 177.233 176.600 0.104 0.000 1.050 2076 K CA 0.982 57.258 56.287 -0.019 0.000 0.935 2076 K CB 0.147 32.556 32.500 -0.151 0.000 0.715 2076 K HN 0.362 nan 8.250 nan 0.000 0.439 2077 V N 2.893 122.922 119.914 0.191 0.000 2.472 2077 V HA 0.187 4.301 4.120 -0.009 0.000 0.290 2077 V C -2.417 173.884 176.094 0.345 0.000 1.037 2077 V CA -2.154 60.279 62.300 0.223 0.000 0.908 2077 V CB 1.407 33.352 31.823 0.203 0.000 0.985 2077 V HN 0.066 nan 8.190 nan 0.000 0.454 2078 P HA 0.363 nan 4.420 nan 0.000 0.278 2078 P C -2.655 174.707 177.300 0.102 0.000 1.238 2078 P CA -1.532 61.727 63.100 0.265 0.000 0.794 2078 P CB 0.142 31.972 31.700 0.216 0.000 0.955 2079 P HA 0.050 nan 4.420 nan 0.000 0.274 2079 P C 0.784 177.891 177.300 -0.322 0.000 1.246 2079 P CA -0.125 62.592 63.100 -0.638 0.000 0.795 2079 P CB 0.315 31.383 31.700 -1.053 0.000 1.006 2080 S N -0.391 115.133 115.700 -0.294 0.000 2.383 2080 S HA -0.008 4.456 4.470 -0.009 0.000 0.227 2080 S C 0.828 175.322 174.600 -0.176 0.000 1.026 2080 S CA 0.973 59.072 58.200 -0.168 0.000 0.981 2080 S CB -0.713 62.409 63.200 -0.130 0.000 0.818 2080 S HN 0.705 nan 8.310 nan 0.000 0.472 2081 S N -0.003 115.541 115.700 -0.259 0.000 2.656 2081 S HA 0.740 5.204 4.470 -0.009 0.000 0.273 2081 S C -1.442 172.956 174.600 -0.336 0.000 1.168 2081 S CA -0.936 57.124 58.200 -0.233 0.000 0.817 2081 S CB 1.817 64.919 63.200 -0.163 0.000 1.146 2081 S HN 0.377 nan 8.310 nan 0.000 0.475 2082 L N 1.112 122.166 121.223 -0.283 0.000 2.516 2082 L HA 0.575 4.909 4.340 -0.009 0.000 0.267 2082 L C -1.124 175.625 176.870 -0.201 0.000 0.957 2082 L CA -0.220 54.429 54.840 -0.318 0.000 0.860 2082 L CB 1.988 43.773 42.059 -0.457 0.000 1.265 2082 L HN 1.048 nan 8.230 nan 0.000 0.403 2083 R N 2.603 122.989 120.500 -0.191 0.000 2.532 2083 R HA 0.414 4.748 4.340 -0.009 0.000 0.295 2083 R C -0.025 176.190 176.300 -0.141 0.000 0.968 2083 R CA -0.312 55.704 56.100 -0.140 0.000 0.916 2083 R CB 1.333 31.556 30.300 -0.129 0.000 1.124 2083 R HN 0.665 nan 8.270 nan 0.000 0.463 2084 E N 1.243 121.376 120.200 -0.110 0.000 2.651 2084 E HA 0.240 4.585 4.350 -0.009 0.000 0.208 2084 E C -0.253 176.259 176.600 -0.147 0.000 0.997 2084 E CA -0.384 55.947 56.400 -0.114 0.000 1.020 2084 E CB 1.598 31.256 29.700 -0.069 0.000 1.052 2084 E HN 0.771 nan 8.360 nan 0.000 0.465 2085 G N -0.389 108.310 108.800 -0.168 0.000 2.547 2085 G HA2 0.219 4.174 3.960 -0.009 0.000 0.291 2085 G HA3 0.219 4.174 3.960 -0.009 0.000 0.291 2085 G C -0.641 174.182 174.900 -0.128 0.000 1.471 2085 G CA -0.791 44.167 45.100 -0.236 0.000 0.798 2085 G HN -0.012 nan 8.290 nan 0.000 0.504 2086 F N 0.754 120.694 119.950 -0.016 0.000 2.780 2086 F HA 0.328 4.847 4.527 -0.013 0.000 0.299 2086 F C 2.143 177.942 175.800 -0.001 0.000 1.146 2086 F CA 0.365 58.357 58.000 -0.014 0.000 1.428 2086 F CB 0.101 39.076 39.000 -0.042 0.000 1.115 2086 F HN 1.169 nan 8.300 nan 0.000 0.583 2087 G N 0.409 109.292 108.800 0.138 0.000 2.132 2087 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.228 2087 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.228 2087 G C -0.396 174.553 174.900 0.081 0.000 1.000 2087 G CA 0.035 45.186 45.100 0.085 0.000 0.693 2087 G HN 0.176 nan 8.290 nan 0.000 0.515 2088 V N 0.377 120.353 119.914 0.103 0.000 2.407 2088 V HA 0.348 4.462 4.120 -0.009 0.000 0.291 2088 V C 1.342 177.417 176.094 -0.032 0.000 1.018 2088 V CA -0.195 62.132 62.300 0.043 0.000 0.842 2088 V CB 1.545 33.447 31.823 0.132 0.000 0.996 2088 V HN 0.406 nan 8.190 nan 0.000 0.426 2089 E N 3.954 124.111 120.200 -0.071 0.000 2.048 2089 E HA -0.276 4.069 4.350 -0.009 0.000 0.202 2089 E C 2.095 178.650 176.600 -0.075 0.000 1.021 2089 E CA 2.048 58.411 56.400 -0.062 0.000 0.825 2089 E CB -0.043 29.620 29.700 -0.062 0.000 0.756 2089 E HN 0.740 nan 8.360 nan 0.000 0.454 2090 R N 0.432 120.821 120.500 -0.185 0.000 2.148 2090 R HA -0.094 4.241 4.340 -0.009 0.000 0.227 2090 R C 1.843 178.171 176.300 0.047 0.000 1.103 2090 R CA 1.380 57.398 56.100 -0.137 0.000 0.983 2090 R CB -0.466 29.707 30.300 -0.212 0.000 0.874 2090 R HN 0.218 nan 8.270 nan 0.000 0.451 2091 F N 1.133 121.171 119.950 0.147 0.000 2.743 2091 F HA 0.106 4.633 4.527 -0.000 0.000 0.297 2091 F C 1.127 176.966 175.800 0.065 0.000 1.131 2091 F CA -0.206 57.900 58.000 0.177 0.000 1.426 2091 F CB 0.313 39.318 39.000 0.008 0.000 1.116 2091 F HN -0.020 nan 8.300 nan 0.000 0.583 2092 D N -0.829 119.646 120.400 0.125 0.000 2.367 2092 D HA -0.015 4.619 4.640 -0.009 0.000 0.207 2092 D C 1.848 178.163 176.300 0.026 0.000 1.034 2092 D CA 0.955 54.960 54.000 0.008 0.000 0.861 2092 D CB -0.077 40.705 40.800 -0.029 0.000 0.943 2092 D HN 0.211 nan 8.370 nan 0.000 0.515 2093 T N -2.619 111.974 114.554 0.065 0.000 3.092 2093 T HA 0.209 4.553 4.350 -0.009 0.000 0.258 2093 T C 1.028 175.775 174.700 0.078 0.000 1.031 2093 T CA -0.265 61.864 62.100 0.050 0.000 0.925 2093 T CB 0.218 69.105 68.868 0.030 0.000 1.036 2093 T HN -0.052 nan 8.240 nan 0.000 0.544 2094 E N 1.259 121.529 120.200 0.116 0.000 2.476 2094 E HA 0.317 4.661 4.350 -0.009 0.000 0.196 2094 E C 1.003 177.648 176.600 0.075 0.000 1.029 2094 E CA -0.274 56.212 56.400 0.143 0.000 0.896 2094 E CB 0.149 29.965 29.700 0.193 0.000 1.012 2094 E HN 0.647 nan 8.360 nan 0.000 0.475 2095 G N 2.556 111.382 108.800 0.043 0.000 2.333 2095 G HA2 -0.332 3.622 3.960 -0.009 0.000 0.296 2095 G HA3 -0.332 3.622 3.960 -0.009 0.000 0.296 2095 G C 0.558 175.458 174.900 0.001 0.000 1.059 2095 G CA 0.390 45.498 45.100 0.012 0.000 1.050 2095 G HN 0.285 nan 8.290 nan 0.000 0.508 2096 R N -1.196 119.294 120.500 -0.016 0.000 2.373 2096 R HA 0.407 4.741 4.340 -0.009 0.000 0.221 2096 R C 0.644 176.896 176.300 -0.081 0.000 0.893 2096 R CA 0.242 56.316 56.100 -0.044 0.000 1.049 2096 R CB 0.864 31.092 30.300 -0.121 0.000 1.119 2096 R HN 0.476 nan 8.270 nan 0.000 0.535 2097 I N 1.016 121.516 120.570 -0.116 0.000 2.478 2097 I HA 0.234 4.399 4.170 -0.009 0.000 0.287 2097 I C -1.003 175.028 176.117 -0.144 0.000 1.042 2097 I CA -0.467 60.717 61.300 -0.195 0.000 1.067 2097 I CB 2.211 39.943 38.000 -0.448 0.000 1.233 2097 I HN -0.131 nan 8.210 nan 0.000 0.431 2098 Q N 6.544 126.281 119.800 -0.105 0.000 2.304 2098 Q HA 0.634 4.968 4.340 -0.009 0.000 0.270 2098 Q C -1.258 174.656 176.000 -0.143 0.000 1.035 2098 Q CA -0.550 55.186 55.803 -0.111 0.000 0.781 2098 Q CB 3.225 31.920 28.738 -0.071 0.000 1.261 2098 Q HN 0.548 nan 8.270 nan 0.000 0.444 2099 I N 2.244 122.674 120.570 -0.233 0.000 2.495 2099 I HA 0.519 4.683 4.170 -0.009 0.000 0.277 2099 I C -0.544 175.397 176.117 -0.293 0.000 1.045 2099 I CA -0.505 60.569 61.300 -0.376 0.000 1.135 2099 I CB 1.515 39.174 38.000 -0.569 0.000 1.241 2099 I HN 0.505 nan 8.210 nan 0.000 0.469 2100 A N 4.132 126.816 122.820 -0.226 0.000 2.305 2100 A HA 0.519 4.833 4.320 -0.009 0.000 0.322 2100 A C -0.723 176.612 177.584 -0.415 0.000 1.187 2100 A CA -0.470 51.340 52.037 -0.379 0.000 0.825 2100 A CB 0.922 19.668 19.000 -0.423 0.000 1.164 2100 A HN 0.591 nan 8.150 nan 0.000 0.498 2101 D N 2.235 122.311 120.400 -0.539 0.000 2.412 2101 D HA 0.383 5.017 4.640 -0.009 0.000 0.224 2101 D C -0.751 175.196 176.300 -0.589 0.000 1.093 2101 D CA -0.132 53.620 54.000 -0.412 0.000 0.850 2101 D CB 0.215 40.859 40.800 -0.260 0.000 1.046 2101 D HN 0.360 nan 8.370 nan 0.000 0.507 2102 F N 2.267 121.964 119.950 -0.422 0.000 2.668 2102 F HA 0.107 4.630 4.527 -0.007 0.000 0.297 2102 F C 1.622 177.185 175.800 -0.394 0.000 1.124 2102 F CA -0.428 57.278 58.000 -0.490 0.000 1.353 2102 F CB 0.281 38.757 39.000 -0.873 0.000 0.992 2102 F HN 0.343 nan 8.300 nan 0.000 0.524 2103 D N 0.421 120.728 120.400 -0.155 0.000 4.137 2103 D HA -0.304 4.330 4.640 -0.009 0.000 0.214 2103 D C 1.094 177.386 176.300 -0.014 0.000 1.236 2103 D CA 2.230 56.193 54.000 -0.061 0.000 2.360 2103 D CB -1.094 39.700 40.800 -0.011 0.000 1.205 2103 D HN 0.274 nan 8.370 nan 0.000 0.406 2104 D N 0.177 120.599 120.400 0.036 0.000 2.378 2104 D HA 0.170 4.805 4.640 -0.009 0.000 0.227 2104 D C 0.672 177.188 176.300 0.359 0.000 1.012 2104 D CA 1.273 55.408 54.000 0.226 0.000 0.905 2104 D CB -0.180 40.861 40.800 0.402 0.000 0.895 2104 D HN 0.517 nan 8.370 nan 0.000 0.532 2105 F N -2.435 117.569 119.950 0.090 0.000 2.866 2105 F HA 0.287 4.808 4.527 -0.010 0.000 0.327 2105 F C -2.147 173.762 175.800 0.181 0.000 1.139 2105 F CA -1.336 56.687 58.000 0.039 0.000 0.920 2105 F CB 0.406 39.433 39.000 0.044 0.000 1.288 2105 F HN -0.384 nan 8.300 nan 0.000 0.449 2106 L N 2.472 123.894 121.223 0.331 0.000 2.325 2106 L HA 0.655 4.990 4.340 -0.009 0.000 0.279 2106 L C -0.973 176.268 176.870 0.617 0.000 1.054 2106 L CA -1.174 53.853 54.840 0.312 0.000 0.804 2106 L CB 1.679 43.901 42.059 0.271 0.000 1.200 2106 L HN 0.690 nan 8.230 nan 0.000 0.436 2107 L N 3.440 124.994 121.223 0.552 0.000 2.294 2107 L HA 0.388 4.722 4.340 -0.009 0.000 0.283 2107 L C -1.142 175.989 176.870 0.434 0.000 1.015 2107 L CA -0.029 55.201 54.840 0.651 0.000 0.831 2107 L CB 0.649 43.175 42.059 0.778 0.000 1.217 2107 L HN 0.236 nan 8.230 nan 0.000 0.420 2108 Y N 3.896 124.419 120.300 0.373 0.000 2.504 2108 Y HA 0.311 4.855 4.550 -0.010 0.000 0.351 2108 Y C 0.436 176.487 175.900 0.251 0.000 0.988 2108 Y CA -0.237 58.046 58.100 0.305 0.000 1.239 2108 Y CB 0.433 39.138 38.460 0.408 0.000 1.128 2108 Y HN 0.643 nan 8.280 nan 0.000 0.525 2109 N N 4.598 123.445 118.700 0.247 0.000 2.485 2109 N HA 0.318 5.053 4.740 -0.009 0.000 0.243 2109 N C -1.576 173.958 175.510 0.040 0.000 0.987 2109 N CA -0.212 52.931 53.050 0.154 0.000 0.940 2109 N CB 0.217 38.777 38.487 0.121 0.000 1.122 2109 N HN 0.332 nan 8.380 nan 0.000 0.509 2110 I N 2.959 123.510 120.570 -0.031 0.000 2.509 2110 I HA 0.230 4.394 4.170 -0.009 0.000 0.293 2110 I C -0.928 175.048 176.117 -0.235 0.000 1.020 2110 I CA -0.895 60.242 61.300 -0.273 0.000 1.088 2110 I CB 1.120 38.659 38.000 -0.769 0.000 1.267 2110 I HN 0.470 nan 8.210 nan 0.000 0.430 2111 Y N 6.727 126.780 120.300 -0.412 0.000 2.717 2111 Y HA 0.488 5.032 4.550 -0.010 0.000 0.329 2111 Y C -0.812 174.778 175.900 -0.517 0.000 1.017 2111 Y CA -1.806 56.079 58.100 -0.358 0.000 1.275 2111 Y CB 0.125 38.408 38.460 -0.296 0.000 1.109 2111 Y HN 0.290 nan 8.280 nan 0.000 0.511 2112 F N 6.812 126.505 119.950 -0.428 0.000 2.518 2112 F HA 0.293 4.817 4.527 -0.005 0.000 0.359 2112 F C -1.685 173.608 175.800 -0.845 0.000 1.118 2112 F CA -1.636 55.950 58.000 -0.689 0.000 1.287 2112 F CB 0.139 38.874 39.000 -0.443 0.000 1.132 2112 F HN 0.426 nan 8.300 nan 0.000 0.587 2113 P HA 0.058 nan 4.420 nan 0.000 0.274 2113 P C -1.127 175.940 177.300 -0.387 0.000 1.231 2113 P CA -0.487 62.245 63.100 -0.614 0.000 0.790 2113 P CB 0.531 32.018 31.700 -0.356 0.000 0.951 2114 N N 0.456 118.973 118.700 -0.305 0.000 2.422 2114 N HA 0.382 5.117 4.740 -0.009 0.000 0.266 2114 N C 0.783 176.201 175.510 -0.153 0.000 1.007 2114 N CA -0.457 52.471 53.050 -0.204 0.000 0.941 2114 N CB 0.195 38.582 38.487 -0.166 0.000 1.115 2114 N HN 0.443 nan 8.380 nan 0.000 0.492 2115 G N 2.635 111.354 108.800 -0.134 0.000 3.523 2115 G HA2 0.024 3.978 3.960 -0.009 0.000 0.270 2115 G HA3 0.024 3.978 3.960 -0.009 0.000 0.270 2115 G C 0.763 175.625 174.900 -0.064 0.000 1.134 2115 G CA -0.221 44.825 45.100 -0.091 0.000 0.825 2115 G HN 0.571 nan 8.290 nan 0.000 0.534 2116 K N 0.606 120.961 120.400 -0.075 0.000 2.044 2116 K HA -0.030 4.285 4.320 -0.009 0.000 0.204 2116 K C 2.557 179.133 176.600 -0.040 0.000 1.049 2116 K CA 1.268 57.523 56.287 -0.054 0.000 0.945 2116 K CB -0.307 32.149 32.500 -0.074 0.000 0.724 2116 K HN 0.500 nan 8.250 nan 0.000 0.440 2117 M N 0.703 120.274 119.600 -0.048 0.000 2.260 2117 M HA -0.089 4.385 4.480 -0.009 0.000 0.261 2117 M C 0.587 176.866 176.300 -0.035 0.000 1.066 2117 M CA 1.132 56.408 55.300 -0.039 0.000 1.082 2117 M CB -0.378 32.193 32.600 -0.048 0.000 1.388 2117 M HN 0.022 nan 8.290 nan 0.000 0.419 2118 S N -1.458 114.220 115.700 -0.036 0.000 2.587 2118 S HA 0.332 4.796 4.470 -0.009 0.000 0.269 2118 S C -0.155 174.434 174.600 -0.018 0.000 1.154 2118 S CA -0.899 57.285 58.200 -0.027 0.000 0.824 2118 S CB 1.489 64.668 63.200 -0.036 0.000 1.118 2118 S HN 0.315 nan 8.310 nan 0.000 0.462 2119 E N 0.643 120.839 120.200 -0.008 0.000 2.208 2119 E HA -0.115 4.229 4.350 -0.009 0.000 0.193 2119 E C 1.619 178.225 176.600 0.009 0.000 0.988 2119 E CA 1.430 57.831 56.400 0.002 0.000 0.828 2119 E CB -0.126 29.578 29.700 0.007 0.000 0.763 2119 E HN 0.856 nan 8.360 nan 0.000 0.478 2120 E N 0.592 120.794 120.200 0.004 0.000 2.274 2120 E HA -0.110 4.234 4.350 -0.009 0.000 0.194 2120 E C 1.816 178.437 176.600 0.035 0.000 0.996 2120 E CA 0.724 57.135 56.400 0.018 0.000 0.840 2120 E CB 0.110 29.810 29.700 -0.000 0.000 0.772 2120 E HN -0.057 nan 8.360 nan 0.000 0.491 2121 R N 0.056 120.556 120.500 -0.001 0.000 2.161 2121 R HA 0.111 4.446 4.340 -0.009 0.000 0.213 2121 R C 2.092 178.410 176.300 0.030 0.000 1.055 2121 R CA 0.571 56.668 56.100 -0.005 0.000 0.996 2121 R CB -0.664 29.590 30.300 -0.077 0.000 0.901 2121 R HN 0.319 nan 8.270 nan 0.000 0.456 2122 L N 1.279 122.505 121.223 0.004 0.000 2.056 2122 L HA -0.069 4.266 4.340 -0.009 0.000 0.207 2122 L C 1.995 178.861 176.870 -0.007 0.000 1.078 2122 L CA 1.879 56.709 54.840 -0.017 0.000 0.749 2122 L CB -0.374 41.680 42.059 -0.009 0.000 0.901 2122 L HN -0.140 nan 8.230 nan 0.000 0.433 2123 K N -1.427 118.996 120.400 0.038 0.000 2.097 2123 K HA -0.207 4.108 4.320 -0.009 0.000 0.205 2123 K C 2.085 178.740 176.600 0.092 0.000 1.050 2123 K CA 1.514 57.833 56.287 0.053 0.000 0.938 2123 K CB -0.707 31.833 32.500 0.067 0.000 0.718 2123 K HN 0.448 nan 8.250 nan 0.000 0.442 2124 Y N 1.398 121.712 120.300 0.022 0.000 2.070 2124 Y HA -0.300 4.241 4.550 -0.016 0.000 0.280 2124 Y C 2.186 178.076 175.900 -0.016 0.000 1.148 2124 Y CA 2.495 60.661 58.100 0.110 0.000 1.125 2124 Y CB -0.274 38.230 38.460 0.075 0.000 0.975 2124 Y HN 0.043 nan 8.280 nan 0.000 0.492 2125 K N 0.133 120.500 120.400 -0.054 0.000 2.044 2125 K HA -0.230 4.085 4.320 -0.009 0.000 0.210 2125 K C 2.020 178.219 176.600 -0.669 0.000 1.049 2125 K CA 2.188 58.227 56.287 -0.413 0.000 0.927 2125 K CB -0.481 31.774 32.500 -0.407 0.000 0.713 2125 K HN 0.480 nan 8.250 nan 0.000 0.443 2126 L N 0.538 121.504 121.223 -0.429 0.000 2.093 2126 L HA -0.148 4.187 4.340 -0.009 0.000 0.208 2126 L C 2.232 178.970 176.870 -0.220 0.000 1.085 2126 L CA 1.344 55.983 54.840 -0.334 0.000 0.755 2126 L CB -0.291 41.708 42.059 -0.101 0.000 0.904 2126 L HN 0.275 nan 8.230 nan 0.000 0.435 2127 E N -0.633 119.474 120.200 -0.155 0.000 2.216 2127 E HA -0.181 4.164 4.350 -0.009 0.000 0.192 2127 E C 1.980 178.352 176.600 -0.380 0.000 0.988 2127 E CA 0.692 57.051 56.400 -0.067 0.000 0.834 2127 E CB -0.050 29.756 29.700 0.177 0.000 0.772 2127 E HN 0.328 nan 8.360 nan 0.000 0.479 2128 F N 0.975 120.336 119.950 -0.981 0.000 2.095 2128 F HA -0.273 4.248 4.527 -0.011 0.000 0.298 2128 F C 1.939 177.431 175.800 -0.513 0.000 1.104 2128 F CA 1.630 58.858 58.000 -1.286 0.000 1.232 2128 F CB -0.286 38.031 39.000 -1.139 0.000 0.987 2128 F HN 0.042 nan 8.300 nan 0.000 0.475 2129 Y N 0.335 120.403 120.300 -0.387 0.000 2.114 2129 Y HA -0.356 4.187 4.550 -0.010 0.000 0.282 2129 Y C 2.485 178.255 175.900 -0.217 0.000 1.165 2129 Y CA 0.823 58.538 58.100 -0.643 0.000 1.148 2129 Y CB -0.430 37.077 38.460 -1.589 0.000 0.972 2129 Y HN 0.099 nan 8.280 nan 0.000 0.504 2130 D N -0.002 120.402 120.400 0.006 0.000 2.097 2130 D HA -0.173 4.461 4.640 -0.009 0.000 0.195 2130 D C 2.210 178.446 176.300 -0.107 0.000 0.989 2130 D CA 1.295 55.336 54.000 0.069 0.000 0.827 2130 D CB -0.533 40.303 40.800 0.061 0.000 0.966 2130 D HN 0.355 nan 8.370 nan 0.000 0.456 2131 A N 0.809 123.484 122.820 -0.241 0.000 1.902 2131 A HA -0.182 4.132 4.320 -0.009 0.000 0.217 2131 A C 2.086 179.162 177.584 -0.847 0.000 1.181 2131 A CA 1.155 52.961 52.037 -0.386 0.000 0.623 2131 A CB -0.984 17.878 19.000 -0.230 0.000 0.818 2131 A HN 0.253 nan 8.150 nan 0.000 0.443 2132 F N 0.525 119.830 119.950 -1.074 0.000 2.069 2132 F HA -0.172 4.346 4.527 -0.014 0.000 0.298 2132 F C 1.899 177.345 175.800 -0.590 0.000 1.113 2132 F CA 1.787 59.122 58.000 -1.108 0.000 1.214 2132 F CB -0.383 38.367 39.000 -0.416 0.000 0.978 2132 F HN 0.195 nan 8.300 nan 0.000 0.474 2133 L N 0.836 121.677 121.223 -0.637 0.000 2.012 2133 L HA -0.215 4.119 4.340 -0.009 0.000 0.210 2133 L C 2.152 178.721 176.870 -0.502 0.000 1.073 2133 L CA 2.256 56.695 54.840 -0.668 0.000 0.748 2133 L CB -1.151 40.788 42.059 -0.201 0.000 0.891 2133 L HN 0.333 nan 8.230 nan 0.000 0.431 2134 E N -0.554 119.437 120.200 -0.347 0.000 2.160 2134 E HA -0.251 4.093 4.350 -0.009 0.000 0.195 2134 E C 1.868 178.322 176.600 -0.242 0.000 0.991 2134 E CA 1.438 57.699 56.400 -0.231 0.000 0.810 2134 E CB -0.015 29.588 29.700 -0.163 0.000 0.742 2134 E HN 0.553 nan 8.360 nan 0.000 0.466 2135 D N -0.073 120.106 120.400 -0.368 0.000 2.137 2135 D HA -0.103 4.531 4.640 -0.009 0.000 0.202 2135 D C 2.056 178.264 176.300 -0.153 0.000 0.970 2135 D CA 0.583 54.458 54.000 -0.208 0.000 0.837 2135 D CB 0.220 40.903 40.800 -0.196 0.000 0.981 2135 D HN 0.062 nan 8.370 nan 0.000 0.475 2136 V N 1.208 120.855 119.914 -0.445 0.000 2.515 2136 V HA -0.181 3.934 4.120 -0.009 0.000 0.250 2136 V C 1.884 177.895 176.094 -0.138 0.000 1.058 2136 V CA 1.549 63.576 62.300 -0.455 0.000 1.064 2136 V CB -0.430 30.778 31.823 -1.025 0.000 0.675 2136 V HN 0.140 nan 8.190 nan 0.000 0.461 2137 N N 0.364 118.982 118.700 -0.137 0.000 2.106 2137 N HA -0.160 4.574 4.740 -0.009 0.000 0.188 2137 N C 1.924 177.437 175.510 0.006 0.000 1.029 2137 N CA 1.777 54.829 53.050 0.003 0.000 0.848 2137 N CB -0.523 37.949 38.487 -0.026 0.000 1.007 2137 N HN 0.452 nan 8.380 nan 0.000 0.423 2138 R N 1.080 121.567 120.500 -0.021 0.000 2.112 2138 R HA -0.144 4.190 4.340 -0.009 0.000 0.242 2138 R C 1.697 178.017 176.300 0.032 0.000 1.137 2138 R CA 1.486 57.587 56.100 0.003 0.000 0.944 2138 R CB 0.011 30.309 30.300 -0.003 0.000 0.857 2138 R HN 0.223 nan 8.270 nan 0.000 0.435 2139 E N 0.188 120.426 120.200 0.064 0.000 2.023 2139 E HA -0.262 4.083 4.350 -0.009 0.000 0.196 2139 E C 1.993 178.642 176.600 0.082 0.000 1.003 2139 E CA 0.881 57.340 56.400 0.098 0.000 0.809 2139 E CB -0.495 29.320 29.700 0.191 0.000 0.755 2139 E HN 0.276 nan 8.360 nan 0.000 0.449 2140 R N 1.104 121.661 120.500 0.094 0.000 2.115 2140 R HA -0.198 4.136 4.340 -0.009 0.000 0.239 2140 R C 1.672 177.990 176.300 0.029 0.000 1.133 2140 R CA 2.060 58.204 56.100 0.073 0.000 0.935 2140 R CB -0.652 29.710 30.300 0.104 0.000 0.853 2140 R HN 0.121 nan 8.270 nan 0.000 0.433 2141 D N -0.096 120.318 120.400 0.022 0.000 2.203 2141 D HA -0.150 4.484 4.640 -0.009 0.000 0.199 2141 D C 1.753 178.058 176.300 0.009 0.000 0.997 2141 D CA 1.888 55.892 54.000 0.006 0.000 0.863 2141 D CB -0.287 40.515 40.800 0.003 0.000 0.928 2141 D HN 0.416 nan 8.370 nan 0.000 0.458 2142 S N -1.331 114.380 115.700 0.019 0.000 2.561 2142 S HA 0.188 4.652 4.470 -0.009 0.000 0.225 2142 S C 1.670 176.280 174.600 0.016 0.000 0.977 2142 S CA 1.021 59.231 58.200 0.017 0.000 0.926 2142 S CB 0.429 63.643 63.200 0.022 0.000 0.769 2142 S HN 0.358 nan 8.310 nan 0.000 0.533 2143 G N 0.566 109.376 108.800 0.017 0.000 2.205 2143 G HA2 -0.137 3.818 3.960 -0.009 0.000 0.180 2143 G HA3 -0.137 3.818 3.960 -0.009 0.000 0.180 2143 G C -0.095 174.812 174.900 0.012 0.000 1.004 2143 G CA -0.587 44.521 45.100 0.013 0.000 0.670 2143 G HN 0.410 nan 8.290 nan 0.000 0.496 2144 R N 1.307 121.822 120.500 0.025 0.000 2.340 2144 R HA 0.378 4.713 4.340 -0.009 0.000 0.300 2144 R C 0.195 176.494 176.300 -0.002 0.000 1.069 2144 R CA -0.689 55.426 56.100 0.025 0.000 0.984 2144 R CB 0.188 30.529 30.300 0.070 0.000 1.003 2144 R HN 0.282 nan 8.270 nan 0.000 0.459 2145 N N 0.616 119.254 118.700 -0.103 0.000 2.503 2145 N HA 0.210 4.945 4.740 -0.009 0.000 0.267 2145 N C -0.565 174.900 175.510 -0.075 0.000 1.214 2145 N CA -0.156 52.719 53.050 -0.292 0.000 0.959 2145 N CB 1.401 39.291 38.487 -0.996 0.000 1.142 2145 N HN 0.213 nan 8.380 nan 0.000 0.455 2146 V N 2.163 122.102 119.914 0.041 0.000 2.851 2146 V HA 0.515 4.630 4.120 -0.009 0.000 0.307 2146 V C -1.212 175.142 176.094 0.434 0.000 1.129 2146 V CA -0.674 61.821 62.300 0.325 0.000 0.932 2146 V CB 1.718 33.754 31.823 0.356 0.000 1.024 2146 V HN 0.484 nan 8.190 nan 0.000 0.426 2147 I N 6.482 127.378 120.570 0.542 0.000 2.530 2147 I HA 0.598 4.762 4.170 -0.009 0.000 0.297 2147 I C -1.115 175.392 176.117 0.650 0.000 1.011 2147 I CA -0.757 60.881 61.300 0.564 0.000 1.107 2147 I CB 2.086 40.366 38.000 0.467 0.000 1.285 2147 I HN 0.443 nan 8.210 nan 0.000 0.436 2148 I N 5.494 126.476 120.570 0.687 0.000 2.499 2148 I HA 0.441 4.605 4.170 -0.009 0.000 0.288 2148 I C -0.321 176.185 176.117 0.648 0.000 1.048 2148 I CA -0.276 61.440 61.300 0.693 0.000 1.062 2148 I CB 1.764 40.212 38.000 0.745 0.000 1.238 2148 I HN 0.665 nan 8.210 nan 0.000 0.426 2149 C N 2.808 122.363 119.300 0.425 0.000 2.971 2149 C HA 1.088 5.542 4.460 -0.009 0.000 0.310 2149 C C 0.263 175.356 174.990 0.172 0.000 1.285 2149 C CA -0.174 58.908 59.018 0.107 0.000 1.593 2149 C CB 1.080 28.491 27.740 -0.549 0.000 2.076 2149 C HN 1.369 nan 8.230 nan 0.000 0.472 2150 G N 1.217 110.110 108.800 0.155 0.000 2.340 2150 G HA2 0.201 4.155 3.960 -0.009 0.000 0.282 2150 G HA3 0.201 4.155 3.960 -0.009 0.000 0.282 2150 G C -1.687 173.393 174.900 0.300 0.000 1.312 2150 G CA -0.464 44.724 45.100 0.146 0.000 0.942 2150 G HN 1.121 nan 8.290 nan 0.000 0.495 2151 N N 0.406 119.253 118.700 0.244 0.000 2.415 2151 N HA 0.422 5.156 4.740 -0.009 0.000 0.246 2151 N C 0.613 176.372 175.510 0.415 0.000 1.078 2151 N CA -0.676 52.564 53.050 0.316 0.000 0.942 2151 N CB 0.249 38.843 38.487 0.178 0.000 1.140 2151 N HN 0.315 nan 8.380 nan 0.000 0.501 2152 F N 2.384 122.560 119.950 0.377 0.000 2.456 2152 F HA 0.116 4.639 4.527 -0.006 0.000 0.298 2152 F C 1.518 177.408 175.800 0.150 0.000 1.104 2152 F CA 0.177 58.262 58.000 0.143 0.000 1.435 2152 F CB 0.020 39.019 39.000 -0.002 0.000 1.078 2152 F HN 0.521 nan 8.300 nan 0.000 0.546 2153 N N -0.037 118.858 118.700 0.326 0.000 2.828 2153 N HA -0.181 4.554 4.740 -0.009 0.000 0.248 2153 N C -0.545 175.066 175.510 0.169 0.000 1.044 2153 N CA 1.324 54.448 53.050 0.123 0.000 0.851 2153 N CB -1.272 37.213 38.487 -0.004 0.000 1.136 2153 N HN 0.180 nan 8.380 nan 0.000 0.572 2154 T N -0.177 114.594 114.554 0.362 0.000 2.916 2154 T HA 0.656 5.000 4.350 -0.009 0.000 0.298 2154 T C -0.369 174.672 174.700 0.569 0.000 1.031 2154 T CA -0.120 62.244 62.100 0.440 0.000 0.993 2154 T CB 2.129 71.252 68.868 0.424 0.000 1.045 2154 T HN 0.281 nan 8.240 nan 0.000 0.454 2155 A N 1.731 124.926 122.820 0.625 0.000 2.328 2155 A HA 0.413 4.727 4.320 -0.009 0.000 0.284 2155 A C 0.872 178.865 177.584 0.682 0.000 1.160 2155 A CA -0.360 52.008 52.037 0.551 0.000 0.818 2155 A CB 0.031 19.150 19.000 0.198 0.000 1.087 2155 A HN 1.136 nan 8.150 nan 0.000 0.504 2156 H N 2.544 121.909 119.070 0.492 0.000 2.266 2156 H HA 0.076 4.627 4.556 -0.009 0.000 0.308 2156 H C 0.714 176.276 175.328 0.390 0.000 1.057 2156 H CA 1.103 57.392 56.048 0.401 0.000 1.330 2156 H CB 0.220 30.202 29.762 0.368 0.000 1.400 2156 H HN 0.723 nan 8.280 nan 0.000 0.503 2157 R N 0.036 120.628 120.500 0.155 0.000 2.810 2157 R HA 0.140 4.474 4.340 -0.009 0.000 0.245 2157 R C 1.479 177.934 176.300 0.259 0.000 1.168 2157 R CA -0.486 55.656 56.100 0.069 0.000 1.096 2157 R CB 0.878 31.110 30.300 -0.113 0.000 1.259 2157 R HN 0.309 nan 8.270 nan 0.000 0.518 2158 E N 0.553 120.884 120.200 0.219 0.000 2.110 2158 E HA -0.182 4.162 4.350 -0.009 0.000 0.193 2158 E C 1.622 178.212 176.600 -0.018 0.000 0.988 2158 E CA 1.026 57.507 56.400 0.134 0.000 0.804 2158 E CB -0.002 29.774 29.700 0.127 0.000 0.745 2158 E HN 0.445 nan 8.360 nan 0.000 0.458 2159 I N 1.285 121.868 120.570 0.021 0.000 2.850 2159 I HA -0.202 3.962 4.170 -0.009 0.000 0.266 2159 I C 0.725 176.867 176.117 0.042 0.000 1.257 2159 I CA 0.975 62.288 61.300 0.022 0.000 1.465 2159 I CB 0.136 38.151 38.000 0.026 0.000 1.091 2159 I HN -0.029 nan 8.210 nan 0.000 0.467 2160 D N 0.935 121.352 120.400 0.028 0.000 2.349 2160 D HA 0.180 4.814 4.640 -0.009 0.000 0.214 2160 D C 0.393 176.716 176.300 0.037 0.000 1.063 2160 D CA 0.358 54.401 54.000 0.073 0.000 0.847 2160 D CB 0.427 41.305 40.800 0.129 0.000 0.933 2160 D HN 0.378 nan 8.370 nan 0.000 0.513 2161 L N -4.042 117.064 121.223 -0.195 0.000 2.409 2161 L HA 0.772 5.107 4.340 -0.009 0.000 0.255 2161 L C 0.277 176.869 176.870 -0.462 0.000 1.027 2161 L CA -0.984 53.514 54.840 -0.570 0.000 0.834 2161 L CB 1.930 43.207 42.059 -1.304 0.000 1.426 2161 L HN -0.339 nan 8.230 nan 0.000 0.411 2162 A N 0.481 122.905 122.820 -0.659 0.000 2.081 2162 A HA 0.299 4.613 4.320 -0.009 0.000 0.214 2162 A C 0.979 178.397 177.584 -0.276 0.000 1.158 2162 A CA 0.225 52.061 52.037 -0.335 0.000 0.724 2162 A CB -0.036 18.765 19.000 -0.332 0.000 0.826 2162 A HN 0.606 nan 8.150 nan 0.000 0.463 2163 R N -0.342 119.913 120.500 -0.408 0.000 2.983 2163 R HA 0.226 4.561 4.340 -0.009 0.000 0.300 2163 R C -2.458 173.648 176.300 -0.324 0.000 1.367 2163 R CA -1.618 54.324 56.100 -0.264 0.000 1.564 2163 R CB 0.151 30.364 30.300 -0.145 0.000 1.314 2163 R HN 0.231 nan 8.270 nan 0.000 0.622 2164 P HA -0.118 nan 4.420 nan 0.000 0.215 2164 P C 0.964 178.302 177.300 0.064 0.000 1.157 2164 P CA 1.300 64.259 63.100 -0.235 0.000 0.868 2164 P CB 0.397 32.044 31.700 -0.089 0.000 0.788 2165 K N -0.261 120.163 120.400 0.039 0.000 2.057 2165 K HA -0.109 4.205 4.320 -0.009 0.000 0.206 2165 K C 1.906 178.550 176.600 0.074 0.000 1.050 2165 K CA 1.130 57.460 56.287 0.072 0.000 0.935 2165 K CB -0.336 32.190 32.500 0.043 0.000 0.715 2165 K HN 0.236 nan 8.250 nan 0.000 0.439 2166 E N 0.559 120.788 120.200 0.048 0.000 2.409 2166 E HA -0.130 4.215 4.350 -0.009 0.000 0.198 2166 E C 0.590 177.257 176.600 0.111 0.000 1.024 2166 E CA 0.784 57.224 56.400 0.067 0.000 0.861 2166 E CB -0.141 29.591 29.700 0.055 0.000 0.788 2166 E HN 0.300 nan 8.360 nan 0.000 0.521 2167 N N 0.845 119.627 118.700 0.136 0.000 2.235 2167 N HA 0.047 4.781 4.740 -0.009 0.000 0.231 2167 N C 0.844 176.537 175.510 0.305 0.000 1.177 2167 N CA 0.291 53.481 53.050 0.235 0.000 0.874 2167 N CB 0.793 39.420 38.487 0.232 0.000 1.097 2167 N HN 0.109 nan 8.380 nan 0.000 0.518 2168 S N 0.188 116.022 115.700 0.224 0.000 2.442 2168 S HA -0.071 4.393 4.470 -0.009 0.000 0.236 2168 S C 1.240 175.898 174.600 0.096 0.000 1.007 2168 S CA 0.878 59.165 58.200 0.146 0.000 0.965 2168 S CB -0.040 63.211 63.200 0.085 0.000 0.773 2168 S HN 0.156 nan 8.310 nan 0.000 0.504 2169 N N 0.410 119.181 118.700 0.118 0.000 2.351 2169 N HA 0.305 5.039 4.740 -0.009 0.000 0.254 2169 N C -1.347 174.231 175.510 0.114 0.000 1.241 2169 N CA -0.115 52.990 53.050 0.092 0.000 0.883 2169 N CB 0.915 39.443 38.487 0.068 0.000 1.202 2169 N HN 0.141 nan 8.380 nan 0.000 0.512 2170 V N 0.399 120.416 119.914 0.173 0.000 2.495 2170 V HA 0.382 4.496 4.120 -0.009 0.000 0.298 2170 V C 0.295 176.508 176.094 0.199 0.000 1.031 2170 V CA -1.016 61.396 62.300 0.186 0.000 0.871 2170 V CB 1.561 33.546 31.823 0.270 0.000 0.988 2170 V HN 0.213 nan 8.190 nan 0.000 0.432 2171 S N 3.481 119.248 115.700 0.111 0.000 2.546 2171 S HA 0.407 4.871 4.470 -0.009 0.000 0.290 2171 S C 1.228 175.892 174.600 0.107 0.000 1.290 2171 S CA 1.096 59.347 58.200 0.084 0.000 1.069 2171 S CB 0.088 63.291 63.200 0.005 0.000 0.846 2171 S HN 1.782 nan 8.310 nan 0.000 0.495 2172 G N 3.493 112.409 108.800 0.195 0.000 2.316 2172 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.203 2172 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.203 2172 G C 0.123 175.439 174.900 0.693 0.000 0.999 2172 G CA 0.162 45.454 45.100 0.320 0.000 0.649 2172 G HN 0.914 nan 8.290 nan 0.000 0.489 2173 F N 1.680 121.834 119.950 0.341 0.000 2.656 2173 F HA 0.535 5.056 4.527 -0.010 0.000 0.363 2173 F C 0.346 176.244 175.800 0.163 0.000 1.313 2173 F CA -1.003 57.144 58.000 0.245 0.000 1.089 2173 F CB -0.003 39.094 39.000 0.162 0.000 1.247 2173 F HN 0.074 nan 8.300 nan 0.000 0.509 2174 L N 2.088 123.376 121.223 0.109 0.000 2.453 2174 L HA 0.259 4.594 4.340 -0.009 0.000 0.261 2174 L C -1.101 175.738 176.870 -0.051 0.000 1.179 2174 L CA -1.513 53.336 54.840 0.014 0.000 0.813 2174 L CB 0.467 42.565 42.059 0.064 0.000 1.110 2174 L HN -0.084 nan 8.230 nan 0.000 0.466 2175 P HA -0.172 nan 4.420 nan 0.000 0.214 2175 P C 1.715 179.035 177.300 0.033 0.000 1.163 2175 P CA 1.168 64.239 63.100 -0.047 0.000 0.883 2175 P CB 0.009 31.690 31.700 -0.031 0.000 0.788 2176 V N -0.597 119.356 119.914 0.064 0.000 2.250 2176 V HA -0.333 3.782 4.120 -0.009 0.000 0.250 2176 V C 2.052 178.264 176.094 0.197 0.000 1.060 2176 V CA 2.146 64.518 62.300 0.120 0.000 1.030 2176 V CB -1.937 29.952 31.823 0.110 0.000 0.643 2176 V HN 0.152 nan 8.190 nan 0.000 0.445 2177 E N 0.717 121.035 120.200 0.196 0.000 2.031 2177 E HA -0.211 4.134 4.350 -0.009 0.000 0.193 2177 E C 2.441 179.222 176.600 0.302 0.000 0.994 2177 E CA 1.677 58.257 56.400 0.300 0.000 0.800 2177 E CB -0.304 29.554 29.700 0.263 0.000 0.752 2177 E HN 0.621 nan 8.360 nan 0.000 0.447 2178 R N 0.757 121.379 120.500 0.203 0.000 2.096 2178 R HA -0.081 4.253 4.340 -0.009 0.000 0.235 2178 R C 2.372 178.798 176.300 0.210 0.000 1.127 2178 R CA 1.142 57.376 56.100 0.222 0.000 0.968 2178 R CB -0.365 29.969 30.300 0.057 0.000 0.861 2178 R HN 0.119 nan 8.270 nan 0.000 0.440 2179 A N 0.569 123.480 122.820 0.151 0.000 1.930 2179 A HA -0.175 4.140 4.320 -0.009 0.000 0.217 2179 A C 1.883 179.533 177.584 0.111 0.000 1.175 2179 A CA 0.916 53.021 52.037 0.114 0.000 0.627 2179 A CB -0.731 18.323 19.000 0.089 0.000 0.815 2179 A HN 0.587 nan 8.150 nan 0.000 0.443 2180 W N 0.940 122.248 121.300 0.014 0.000 2.355 2180 W HA -0.191 4.463 4.660 -0.009 0.000 0.309 2180 W C 1.759 178.210 176.519 -0.115 0.000 1.206 2180 W CA 2.086 59.400 57.345 -0.052 0.000 1.284 2180 W CB -0.206 29.214 29.460 -0.066 0.000 1.145 2180 W HN 0.281 nan 8.180 nan 0.000 0.502 2181 I N 0.601 121.201 120.570 0.051 0.000 2.264 2181 I HA -0.314 3.850 4.170 -0.009 0.000 0.248 2181 I C 1.958 177.906 176.117 -0.281 0.000 1.111 2181 I CA 1.719 62.892 61.300 -0.212 0.000 1.382 2181 I CB -0.873 37.023 38.000 -0.175 0.000 1.060 2181 I HN -0.019 nan 8.210 nan 0.000 0.418 2182 D N 1.101 121.460 120.400 -0.067 0.000 2.104 2182 D HA -0.223 4.411 4.640 -0.009 0.000 0.194 2182 D C 2.103 178.321 176.300 -0.138 0.000 0.994 2182 D CA 1.392 55.385 54.000 -0.012 0.000 0.830 2182 D CB -0.155 40.678 40.800 0.055 0.000 0.959 2182 D HN 0.288 nan 8.370 nan 0.000 0.452 2183 K N -0.426 119.841 120.400 -0.220 0.000 2.002 2183 K HA -0.171 4.144 4.320 -0.009 0.000 0.209 2183 K C 2.160 178.578 176.600 -0.303 0.000 1.048 2183 K CA 0.772 56.908 56.287 -0.251 0.000 0.930 2183 K CB -0.374 31.954 32.500 -0.287 0.000 0.714 2183 K HN -0.025 nan 8.250 nan 0.000 0.438 2184 F N 2.255 121.723 119.950 -0.802 0.000 2.043 2184 F HA -0.270 4.253 4.527 -0.006 0.000 0.297 2184 F C 1.823 177.410 175.800 -0.355 0.000 1.118 2184 F CA 1.627 59.136 58.000 -0.818 0.000 1.202 2184 F CB -0.758 37.386 39.000 -1.427 0.000 0.965 2184 F HN 0.052 nan 8.300 nan 0.000 0.482 2185 I N 0.232 120.519 120.570 -0.472 0.000 2.151 2185 I HA -0.303 3.861 4.170 -0.009 0.000 0.243 2185 I C 2.292 178.309 176.117 -0.167 0.000 1.080 2185 I CA 1.694 62.800 61.300 -0.324 0.000 1.339 2185 I CB -0.550 37.341 38.000 -0.183 0.000 1.039 2185 I HN 0.131 nan 8.210 nan 0.000 0.409 2186 E N 0.451 120.572 120.200 -0.133 0.000 2.338 2186 E HA -0.133 4.212 4.350 -0.009 0.000 0.197 2186 E C 1.405 177.956 176.600 -0.081 0.000 1.007 2186 E CA 0.607 56.952 56.400 -0.092 0.000 0.849 2186 E CB -0.514 29.140 29.700 -0.076 0.000 0.774 2186 E HN 0.571 nan 8.360 nan 0.000 0.506 2187 N N 0.044 118.712 118.700 -0.053 0.000 2.521 2187 N HA -0.036 4.699 4.740 -0.009 0.000 0.188 2187 N C 0.542 176.000 175.510 -0.086 0.000 1.146 2187 N CA 0.709 53.768 53.050 0.015 0.000 0.893 2187 N CB 0.521 39.089 38.487 0.135 0.000 0.975 2187 N HN 0.186 nan 8.380 nan 0.000 0.451 2188 G N 0.333 109.011 108.800 -0.204 0.000 2.181 2188 G HA2 -0.187 3.767 3.960 -0.009 0.000 0.152 2188 G HA3 -0.187 3.767 3.960 -0.009 0.000 0.152 2188 G C -0.862 173.607 174.900 -0.720 0.000 1.026 2188 G CA -0.558 44.289 45.100 -0.421 0.000 0.699 2188 G HN 0.257 nan 8.290 nan 0.000 0.497 2189 Y N -1.387 118.777 120.300 -0.227 0.000 2.570 2189 Y HA 0.715 5.260 4.550 -0.008 0.000 0.345 2189 Y C 0.248 176.065 175.900 -0.140 0.000 1.014 2189 Y CA -1.348 56.613 58.100 -0.230 0.000 1.063 2189 Y CB 2.401 40.508 38.460 -0.588 0.000 1.272 2189 Y HN 0.129 nan 8.280 nan 0.000 0.477 2190 V N 1.376 121.396 119.914 0.177 0.000 2.531 2190 V HA 0.193 4.308 4.120 -0.009 0.000 0.301 2190 V C -0.840 175.281 176.094 0.045 0.000 1.034 2190 V CA -1.000 61.361 62.300 0.103 0.000 0.865 2190 V CB 1.719 33.563 31.823 0.035 0.000 0.995 2190 V HN 0.724 nan 8.190 nan 0.000 0.424 2191 D N 3.579 123.887 120.400 -0.154 0.000 2.342 2191 D HA 0.037 4.671 4.640 -0.009 0.000 0.260 2191 D C 1.507 177.711 176.300 -0.160 0.000 1.278 2191 D CA 0.637 54.317 54.000 -0.534 0.000 0.910 2191 D CB 1.637 42.258 40.800 -0.298 0.000 1.079 2191 D HN 0.782 nan 8.370 nan 0.000 0.496 2192 T N 1.942 116.454 114.554 -0.070 0.000 2.777 2192 T HA -0.209 4.136 4.350 -0.009 0.000 0.266 2192 T C 1.943 176.787 174.700 0.240 0.000 1.040 2192 T CA 0.494 62.666 62.100 0.118 0.000 1.141 2192 T CB -0.654 68.345 68.868 0.218 0.000 0.868 2192 T HN 0.356 nan 8.240 nan 0.000 0.444 2193 F N 3.063 123.080 119.950 0.112 0.000 2.087 2193 F HA -0.122 4.399 4.527 -0.009 0.000 0.299 2193 F C 2.386 178.257 175.800 0.118 0.000 1.100 2193 F CA 1.460 59.552 58.000 0.153 0.000 1.226 2193 F CB -0.315 38.721 39.000 0.061 0.000 0.983 2193 F HN -0.018 nan 8.300 nan 0.000 0.479 2194 R N 0.158 120.683 120.500 0.042 0.000 2.293 2194 R HA -0.112 4.222 4.340 -0.009 0.000 0.219 2194 R C 2.002 178.192 176.300 -0.184 0.000 1.091 2194 R CA 1.135 57.181 56.100 -0.089 0.000 1.004 2194 R CB -1.001 29.314 30.300 0.026 0.000 0.865 2194 R HN 0.460 nan 8.270 nan 0.000 0.469 2195 M N -1.410 118.040 119.600 -0.249 0.000 2.319 2195 M HA -0.015 4.460 4.480 -0.009 0.000 0.265 2195 M C 0.682 176.542 176.300 -0.734 0.000 1.068 2195 M CA 1.506 56.483 55.300 -0.539 0.000 1.118 2195 M CB 0.045 32.167 32.600 -0.797 0.000 1.395 2195 M HN -0.026 nan 8.290 nan 0.000 0.435 2196 F N -1.690 118.152 119.950 -0.180 0.000 2.784 2196 F HA 0.299 4.820 4.527 -0.010 0.000 0.323 2196 F C 0.496 176.126 175.800 -0.283 0.000 1.085 2196 F CA -0.459 57.431 58.000 -0.183 0.000 1.196 2196 F CB 0.441 39.368 39.000 -0.122 0.000 1.053 2196 F HN -0.017 nan 8.300 nan 0.000 0.578 2197 N N 0.076 118.572 118.700 -0.339 0.000 2.558 2197 N HA 0.113 4.848 4.740 -0.009 0.000 0.285 2197 N C 0.055 175.336 175.510 -0.380 0.000 1.112 2197 N CA 0.136 52.904 53.050 -0.471 0.000 0.857 2197 N CB 1.462 39.413 38.487 -0.894 0.000 1.376 2197 N HN -0.028 nan 8.380 nan 0.000 0.526 2198 S N 0.409 115.999 115.700 -0.183 0.000 2.575 2198 S HA 0.156 4.621 4.470 -0.009 0.000 0.215 2198 S C 0.130 174.699 174.600 -0.052 0.000 0.966 2198 S CA -0.340 57.800 58.200 -0.100 0.000 0.911 2198 S CB 0.160 63.315 63.200 -0.075 0.000 0.780 2198 S HN 0.383 nan 8.310 nan 0.000 0.514 2199 D N 3.858 124.230 120.400 -0.048 0.000 2.362 2199 D HA 0.390 5.024 4.640 -0.009 0.000 0.242 2199 D C -2.300 173.999 176.300 -0.001 0.000 1.132 2199 D CA -1.414 52.578 54.000 -0.013 0.000 0.907 2199 D CB 0.289 41.088 40.800 -0.001 0.000 1.195 2199 D HN 0.178 nan 8.370 nan 0.000 0.429 2200 P HA 0.273 nan 4.420 nan 0.000 0.293 2200 P C 0.660 177.879 177.300 -0.135 0.000 1.304 2200 P CA -0.411 62.659 63.100 -0.049 0.000 0.767 2200 P CB 0.490 32.183 31.700 -0.011 0.000 1.247 2201 G N -1.740 106.901 108.800 -0.264 0.000 2.187 2201 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.261 2201 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.261 2201 G C -0.163 174.180 174.900 -0.929 0.000 1.000 2201 G CA -0.055 44.739 45.100 -0.509 0.000 0.718 2201 G HN 0.539 nan 8.290 nan 0.000 0.519 2202 Q N -0.080 119.215 119.800 -0.842 0.000 2.421 2202 Q HA 0.575 4.909 4.340 -0.009 0.000 0.242 2202 Q C -0.416 175.190 176.000 -0.656 0.000 1.024 2202 Q CA -0.028 55.478 55.803 -0.495 0.000 0.891 2202 Q CB 0.514 29.242 28.738 -0.016 0.000 1.222 2202 Q HN 0.615 nan 8.270 nan 0.000 0.483 2203 Y N -0.601 119.628 120.300 -0.117 0.000 2.602 2203 Y HA 0.362 4.906 4.550 -0.010 0.000 0.342 2203 Y C 1.325 176.890 175.900 -0.559 0.000 1.029 2203 Y CA -0.933 56.949 58.100 -0.364 0.000 1.080 2203 Y CB 1.939 40.084 38.460 -0.524 0.000 1.284 2203 Y HN 0.494 nan 8.280 nan 0.000 0.485 2204 T N -4.019 110.264 114.554 -0.452 0.000 2.975 2204 T HA 0.109 4.454 4.350 -0.009 0.000 0.261 2204 T C -0.676 173.720 174.700 -0.507 0.000 0.984 2204 T CA -0.166 61.701 62.100 -0.389 0.000 0.911 2204 T CB 0.194 68.991 68.868 -0.119 0.000 1.127 2204 T HN 0.589 nan 8.240 nan 0.000 0.514 2205 W N 1.030 121.767 121.300 -0.939 0.000 2.883 2205 W HA 0.641 5.296 4.660 -0.008 0.000 0.335 2205 W C -2.306 173.723 176.519 -0.818 0.000 1.083 2205 W CA -1.386 55.472 57.345 -0.812 0.000 1.233 2205 W CB 1.357 30.348 29.460 -0.782 0.000 1.412 2205 W HN 0.072 nan 8.180 nan 0.000 0.490 2206 W N 5.189 125.877 121.300 -1.020 0.000 2.830 2206 W HA 0.289 4.944 4.660 -0.009 0.000 0.335 2206 W C 0.052 175.638 176.519 -1.554 0.000 1.043 2206 W CA -1.240 55.507 57.345 -0.997 0.000 1.239 2206 W CB 1.730 30.911 29.460 -0.465 0.000 1.378 2206 W HN 0.347 nan 8.180 nan 0.000 0.456 2207 S N 1.980 116.825 115.700 -1.425 0.000 2.599 2207 S HA -0.137 4.327 4.470 -0.009 0.000 0.303 2207 S C 1.073 175.453 174.600 -0.366 0.000 1.267 2207 S CA 0.523 58.222 58.200 -0.835 0.000 1.055 2207 S CB 0.353 63.395 63.200 -0.262 0.000 0.790 2207 S HN 0.419 nan 8.310 nan 0.000 0.500 2208 Y N 4.096 124.277 120.300 -0.199 0.000 2.207 2208 Y HA -0.128 4.416 4.550 -0.010 0.000 0.287 2208 Y C 1.892 177.751 175.900 -0.068 0.000 1.156 2208 Y CA 1.076 59.114 58.100 -0.102 0.000 1.182 2208 Y CB 0.065 38.501 38.460 -0.040 0.000 0.979 2208 Y HN 0.638 nan 8.280 nan 0.000 0.521 2209 R N -0.453 120.118 120.500 0.118 0.000 2.668 2209 R HA 0.151 4.486 4.340 -0.009 0.000 0.268 2209 R C 0.728 177.050 176.300 0.036 0.000 1.232 2209 R CA 0.502 56.643 56.100 0.068 0.000 1.166 2209 R CB -0.697 29.642 30.300 0.066 0.000 1.179 2209 R HN 0.147 nan 8.270 nan 0.000 0.606 2210 T N -0.149 114.423 114.554 0.031 0.000 6.387 2210 T HA -0.196 4.148 4.350 -0.009 0.000 0.290 2210 T C 0.255 174.963 174.700 0.013 0.000 1.901 2210 T CA 1.442 63.556 62.100 0.025 0.000 3.035 2210 T CB -1.073 67.816 68.868 0.035 0.000 1.917 2210 T HN 0.798 nan 8.240 nan 0.000 1.121 2211 R N -1.823 118.680 120.500 0.005 0.000 3.627 2211 R HA -0.320 4.014 4.340 -0.009 0.000 0.281 2211 R C 1.705 177.992 176.300 -0.022 0.000 1.140 2211 R CA 0.717 56.809 56.100 -0.014 0.000 0.761 2211 R CB -2.004 28.288 30.300 -0.014 0.000 1.181 2211 R HN 0.763 nan 8.270 nan 0.000 0.472 2212 A N 0.687 123.500 122.820 -0.010 0.000 1.908 2212 A HA -0.233 4.081 4.320 -0.009 0.000 0.218 2212 A C 2.028 179.622 177.584 0.017 0.000 1.181 2212 A CA 1.780 53.830 52.037 0.022 0.000 0.627 2212 A CB -0.398 18.613 19.000 0.018 0.000 0.818 2212 A HN 0.504 nan 8.150 nan 0.000 0.445 2213 R N -0.488 119.934 120.500 -0.129 0.000 2.090 2213 R HA -0.084 4.251 4.340 -0.009 0.000 0.228 2213 R C 2.087 178.147 176.300 -0.400 0.000 1.110 2213 R CA 1.333 57.112 56.100 -0.535 0.000 0.973 2213 R CB -0.251 29.657 30.300 -0.654 0.000 0.869 2213 R HN 0.650 nan 8.270 nan 0.000 0.440 2214 E N 0.453 120.529 120.200 -0.206 0.000 2.058 2214 E HA -0.197 4.147 4.350 -0.009 0.000 0.194 2214 E C 1.438 177.990 176.600 -0.080 0.000 0.997 2214 E CA 1.296 57.617 56.400 -0.133 0.000 0.801 2214 E CB 0.084 29.737 29.700 -0.077 0.000 0.746 2214 E HN 0.384 nan 8.360 nan 0.000 0.450 2215 R N 0.756 121.235 120.500 -0.036 0.000 2.335 2215 R HA 0.037 4.372 4.340 -0.009 0.000 0.223 2215 R C 0.422 176.767 176.300 0.076 0.000 0.940 2215 R CA 0.079 56.189 56.100 0.017 0.000 1.086 2215 R CB -0.383 29.932 30.300 0.025 0.000 1.073 2215 R HN 0.115 nan 8.270 nan 0.000 0.504 2216 N N 0.697 119.447 118.700 0.083 0.000 2.701 2216 N HA -0.171 4.563 4.740 -0.009 0.000 0.252 2216 N C -1.145 174.597 175.510 0.388 0.000 1.002 2216 N CA 0.418 53.652 53.050 0.306 0.000 0.758 2216 N CB -0.543 38.127 38.487 0.305 0.000 0.937 2216 N HN 0.010 nan 8.380 nan 0.000 0.538 2217 V N 0.453 120.524 119.914 0.262 0.000 2.284 2217 V HA 0.666 4.781 4.120 -0.009 0.000 0.260 2217 V C 1.311 177.390 176.094 -0.025 0.000 1.084 2217 V CA 0.219 62.557 62.300 0.064 0.000 0.894 2217 V CB 0.664 32.511 31.823 0.040 0.000 1.119 2217 V HN 0.455 nan 8.190 nan 0.000 0.484 2218 G N 2.728 111.179 108.800 -0.581 0.000 3.211 2218 G HA2 0.718 4.672 3.960 -0.009 0.000 0.262 2218 G HA3 0.718 4.672 3.960 -0.009 0.000 0.262 2218 G C -2.145 172.235 174.900 -0.867 0.000 1.352 2218 G CA -0.655 43.989 45.100 -0.760 0.000 1.004 2218 G HN 0.410 nan 8.290 nan 0.000 0.559 2219 W N -0.911 120.039 121.300 -0.583 0.000 2.915 2219 W HA 0.656 5.310 4.660 -0.009 0.000 0.337 2219 W C -0.059 176.400 176.519 -0.100 0.000 1.102 2219 W CA -0.985 56.215 57.345 -0.241 0.000 1.224 2219 W CB 1.919 31.344 29.460 -0.057 0.000 1.416 2219 W HN 0.474 nan 8.180 nan 0.000 0.503 2220 R N 2.758 123.389 120.500 0.217 0.000 2.235 2220 R HA 0.399 4.733 4.340 -0.009 0.000 0.338 2220 R C -0.113 176.201 176.300 0.023 0.000 1.087 2220 R CA 0.260 56.367 56.100 0.011 0.000 0.948 2220 R CB -0.136 30.113 30.300 -0.086 0.000 1.099 2220 R HN 0.773 nan 8.270 nan 0.000 0.483 2221 L N 2.011 123.267 121.223 0.055 0.000 2.672 2221 L HA 0.332 4.666 4.340 -0.009 0.000 0.236 2221 L C -0.382 176.685 176.870 0.329 0.000 1.092 2221 L CA 0.034 55.018 54.840 0.240 0.000 0.887 2221 L CB 0.374 42.544 42.059 0.186 0.000 1.168 2221 L HN 0.572 nan 8.230 nan 0.000 0.502 2222 D N -0.637 119.815 120.400 0.087 0.000 2.217 2222 D HA 0.504 5.138 4.640 -0.009 0.000 0.243 2222 D C -1.183 175.107 176.300 -0.016 0.000 1.054 2222 D CA -0.109 54.014 54.000 0.205 0.000 0.838 2222 D CB 1.328 42.225 40.800 0.162 0.000 1.162 2222 D HN -0.153 nan 8.370 nan 0.000 0.472 2223 Y N 0.556 120.976 120.300 0.200 0.000 2.576 2223 Y HA 0.554 5.099 4.550 -0.009 0.000 0.346 2223 Y C -0.862 175.065 175.900 0.046 0.000 1.018 2223 Y CA -1.235 56.893 58.100 0.045 0.000 1.050 2223 Y CB 1.279 39.662 38.460 -0.129 0.000 1.280 2223 Y HN 0.303 nan 8.280 nan 0.000 0.474 2224 F N 1.954 122.036 119.950 0.220 0.000 2.449 2224 F HA 0.554 5.076 4.527 -0.009 0.000 0.342 2224 F C -0.969 174.902 175.800 0.118 0.000 1.127 2224 F CA -0.630 57.524 58.000 0.257 0.000 0.975 2224 F CB 0.773 39.876 39.000 0.172 0.000 1.146 2224 F HN 0.247 nan 8.300 nan 0.000 0.444 2225 F N 2.971 123.224 119.950 0.504 0.000 2.507 2225 F HA 0.753 5.276 4.527 -0.008 0.000 0.327 2225 F C -0.117 175.924 175.800 0.402 0.000 1.068 2225 F CA -0.996 57.218 58.000 0.357 0.000 0.965 2225 F CB 1.899 41.070 39.000 0.285 0.000 1.192 2225 F HN 0.194 nan 8.300 nan 0.000 0.476 2226 V N -0.411 119.814 119.914 0.518 0.000 3.130 2226 V HA 0.557 4.672 4.120 -0.009 0.000 0.310 2226 V C -0.858 175.503 176.094 0.444 0.000 1.158 2226 V CA -1.285 61.306 62.300 0.486 0.000 1.029 2226 V CB 1.783 33.852 31.823 0.411 0.000 1.057 2226 V HN 0.800 nan 8.190 nan 0.000 0.436 2227 N N 1.541 120.470 118.700 0.383 0.000 2.479 2227 N HA 0.003 4.737 4.740 -0.009 0.000 0.257 2227 N C 0.875 176.411 175.510 0.043 0.000 1.232 2227 N CA 0.454 53.533 53.050 0.048 0.000 0.920 2227 N CB 1.120 39.574 38.487 -0.055 0.000 1.105 2227 N HN 1.006 nan 8.380 nan 0.000 0.444 2228 E N 1.373 121.507 120.200 -0.111 0.000 2.160 2228 E HA -0.276 4.068 4.350 -0.009 0.000 0.195 2228 E C 0.408 177.016 176.600 0.012 0.000 0.991 2228 E CA 1.522 57.893 56.400 -0.049 0.000 0.810 2228 E CB -0.300 29.336 29.700 -0.108 0.000 0.742 2228 E HN 0.702 nan 8.360 nan 0.000 0.466 2229 E N -0.195 120.016 120.200 0.019 0.000 2.409 2229 E HA -0.080 4.264 4.350 -0.009 0.000 0.198 2229 E C 0.887 177.612 176.600 0.208 0.000 1.024 2229 E CA 0.631 57.076 56.400 0.075 0.000 0.861 2229 E CB -0.132 29.595 29.700 0.046 0.000 0.788 2229 E HN 0.284 nan 8.360 nan 0.000 0.521 2230 F N 0.346 120.308 119.950 0.019 0.000 2.653 2230 F HA 0.272 4.795 4.527 -0.008 0.000 0.304 2230 F C 1.601 177.424 175.800 0.039 0.000 1.092 2230 F CA -0.278 57.749 58.000 0.046 0.000 1.279 2230 F CB 0.316 39.365 39.000 0.082 0.000 1.044 2230 F HN -0.194 nan 8.300 nan 0.000 0.564 2231 K N -0.158 120.278 120.400 0.061 0.000 2.211 2231 K HA -0.034 4.281 4.320 -0.009 0.000 0.203 2231 K C 2.174 178.736 176.600 -0.063 0.000 1.050 2231 K CA 1.420 57.701 56.287 -0.010 0.000 0.945 2231 K CB -0.471 32.026 32.500 -0.005 0.000 0.732 2231 K HN 0.296 nan 8.250 nan 0.000 0.451 2232 G N 1.158 109.916 108.800 -0.069 0.000 2.443 2232 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.219 2232 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.219 2232 G C 1.140 175.978 174.900 -0.104 0.000 1.131 2232 G CA 0.425 45.486 45.100 -0.065 0.000 0.775 2232 G HN 0.288 nan 8.290 nan 0.000 0.547 2233 K N -0.051 120.208 120.400 -0.236 0.000 2.228 2233 K HA 0.094 4.409 4.320 -0.009 0.000 0.202 2233 K C 0.948 177.404 176.600 -0.240 0.000 1.051 2233 K CA -0.059 56.041 56.287 -0.311 0.000 0.960 2233 K CB 0.072 32.181 32.500 -0.651 0.000 0.743 2233 K HN 0.212 nan 8.250 nan 0.000 0.458 2234 V N 2.981 122.786 119.914 -0.180 0.000 2.421 2234 V HA -0.012 4.102 4.120 -0.009 0.000 0.271 2234 V C 0.635 176.796 176.094 0.110 0.000 1.031 2234 V CA 0.292 62.570 62.300 -0.037 0.000 1.032 2234 V CB 0.564 32.423 31.823 0.060 0.000 1.009 2234 V HN 0.129 nan 8.190 nan 0.000 0.477 2235 K N 5.581 125.979 120.400 -0.004 0.000 2.308 2235 K HA 0.254 4.569 4.320 -0.009 0.000 0.197 2235 K C 0.790 177.170 176.600 -0.367 0.000 1.049 2235 K CA 0.458 56.712 56.287 -0.055 0.000 0.991 2235 K CB 0.315 32.763 32.500 -0.086 0.000 0.836 2235 K HN 0.737 nan 8.250 nan 0.000 0.500 2236 R N -0.285 119.987 120.500 -0.379 0.000 2.626 2236 R HA 0.308 4.642 4.340 -0.009 0.000 0.274 2236 R C -1.628 174.602 176.300 -0.116 0.000 1.031 2236 R CA -0.189 55.568 56.100 -0.572 0.000 0.898 2236 R CB 1.864 31.951 30.300 -0.355 0.000 1.222 2236 R HN -0.113 nan 8.270 nan 0.000 0.455 2237 S N 3.836 119.526 115.700 -0.016 0.000 2.720 2237 S HA 0.661 5.125 4.470 -0.009 0.000 0.278 2237 S C -1.921 173.029 174.600 0.583 0.000 1.172 2237 S CA -0.611 57.793 58.200 0.340 0.000 1.019 2237 S CB 0.448 63.872 63.200 0.373 0.000 1.049 2237 S HN 0.566 nan 8.310 nan 0.000 0.483 2238 W N 4.241 125.682 121.300 0.235 0.000 3.018 2238 W HA 0.827 5.483 4.660 -0.008 0.000 0.352 2238 W C -2.262 174.350 176.519 0.154 0.000 1.230 2238 W CA -1.136 56.379 57.345 0.282 0.000 1.162 2238 W CB 0.549 30.091 29.460 0.136 0.000 1.483 2238 W HN 0.435 nan 8.180 nan 0.000 0.584 2239 I N 2.338 123.005 120.570 0.161 0.000 2.436 2239 I HA 0.233 4.398 4.170 -0.009 0.000 0.289 2239 I C -0.663 175.529 176.117 0.124 0.000 1.010 2239 I CA -1.177 60.088 61.300 -0.059 0.000 1.098 2239 I CB 1.725 39.630 38.000 -0.158 0.000 1.266 2239 I HN 0.266 nan 8.210 nan 0.000 0.434 2240 L N 5.724 126.964 121.223 0.027 0.000 2.423 2240 L HA 0.143 4.478 4.340 -0.009 0.000 0.249 2240 L C 1.554 178.464 176.870 0.066 0.000 1.276 2240 L CA 0.277 55.189 54.840 0.121 0.000 1.199 2240 L CB -0.264 41.850 42.059 0.092 0.000 1.407 2240 L HN 0.680 nan 8.230 nan 0.000 0.410 2241 S N -1.647 114.127 115.700 0.124 0.000 2.469 2241 S HA -0.111 4.353 4.470 -0.009 0.000 0.238 2241 S C 0.941 175.538 174.600 -0.005 0.000 0.998 2241 S CA 0.961 59.251 58.200 0.150 0.000 0.957 2241 S CB -0.035 63.275 63.200 0.184 0.000 0.764 2241 S HN 0.545 nan 8.310 nan 0.000 0.514 2242 D N 0.730 121.120 120.400 -0.018 0.000 2.431 2242 D HA 0.241 4.875 4.640 -0.009 0.000 0.213 2242 D C -0.533 175.723 176.300 -0.073 0.000 1.130 2242 D CA 0.007 53.967 54.000 -0.066 0.000 0.834 2242 D CB 0.864 41.646 40.800 -0.029 0.000 0.985 2242 D HN 0.212 nan 8.370 nan 0.000 0.504 2243 V N 3.183 123.026 119.914 -0.118 0.000 2.405 2243 V HA 0.090 4.204 4.120 -0.009 0.000 0.264 2243 V C 0.771 176.732 176.094 -0.221 0.000 1.048 2243 V CA -0.015 62.142 62.300 -0.238 0.000 0.966 2243 V CB 0.522 32.026 31.823 -0.531 0.000 1.015 2243 V HN -0.003 nan 8.190 nan 0.000 0.477 2244 M N 2.880 122.430 119.600 -0.084 0.000 2.219 2244 M HA 0.577 5.051 4.480 -0.009 0.000 0.280 2244 M C 1.341 177.756 176.300 0.192 0.000 1.189 2244 M CA 0.326 55.647 55.300 0.036 0.000 1.010 2244 M CB 0.560 33.177 32.600 0.027 0.000 1.422 2244 M HN 0.791 nan 8.290 nan 0.000 0.504 2245 G N -0.127 108.815 108.800 0.237 0.000 2.260 2245 G HA2 -0.124 3.831 3.960 -0.009 0.000 0.179 2245 G HA3 -0.124 3.831 3.960 -0.009 0.000 0.179 2245 G C 0.077 175.110 174.900 0.221 0.000 1.002 2245 G CA 0.244 45.494 45.100 0.250 0.000 0.677 2245 G HN 0.907 nan 8.290 nan 0.000 0.486 2246 S N -0.510 115.383 115.700 0.321 0.000 2.615 2246 S HA 0.507 4.972 4.470 -0.009 0.000 0.269 2246 S C 0.103 174.831 174.600 0.213 0.000 1.161 2246 S CA 0.685 59.047 58.200 0.271 0.000 0.817 2246 S CB 1.306 64.638 63.200 0.219 0.000 1.131 2246 S HN 0.390 nan 8.310 nan 0.000 0.467 2247 D N 0.275 120.668 120.400 -0.010 0.000 2.355 2247 D HA 0.062 4.696 4.640 -0.009 0.000 0.218 2247 D C 0.158 176.415 176.300 -0.070 0.000 1.004 2247 D CA 0.602 54.371 54.000 -0.386 0.000 0.880 2247 D CB -0.339 39.870 40.800 -0.984 0.000 0.911 2247 D HN 0.555 nan 8.370 nan 0.000 0.528 2248 H N 0.051 119.260 119.070 0.233 0.000 2.492 2248 H HA 0.365 4.916 4.556 -0.008 0.000 0.345 2248 H C 0.271 175.883 175.328 0.473 0.000 1.136 2248 H CA -1.018 55.243 56.048 0.354 0.000 1.202 2248 H CB 2.034 32.003 29.762 0.345 0.000 1.524 2248 H HN 0.183 nan 8.280 nan 0.000 0.506 2249 C N 2.436 122.006 119.300 0.450 0.000 2.362 2249 C HA 0.566 5.020 4.460 -0.009 0.000 0.363 2249 C C -2.365 172.530 174.990 -0.159 0.000 1.220 2249 C CA -2.069 57.014 59.018 0.110 0.000 2.379 2249 C CB 1.300 29.174 27.740 0.222 0.000 2.351 2249 C HN 0.497 nan 8.230 nan 0.000 0.582 2250 P HA 0.534 nan 4.420 nan 0.000 0.274 2250 P C -0.636 176.555 177.300 -0.181 0.000 1.256 2250 P CA -0.299 62.537 63.100 -0.441 0.000 0.795 2250 P CB 0.383 31.743 31.700 -0.567 0.000 1.038 2251 I N -3.011 117.498 120.570 -0.102 0.000 2.686 2251 I HA 0.868 5.032 4.170 -0.009 0.000 0.295 2251 I C -0.453 175.586 176.117 -0.130 0.000 1.114 2251 I CA -0.921 60.282 61.300 -0.161 0.000 1.038 2251 I CB 2.442 40.400 38.000 -0.070 0.000 1.238 2251 I HN 0.322 nan 8.210 nan 0.000 0.420 2252 G N 4.540 112.895 108.800 -0.742 0.000 2.473 2252 G HA2 0.745 4.699 3.960 -0.009 0.000 0.321 2252 G HA3 0.745 4.699 3.960 -0.009 0.000 0.321 2252 G C -1.910 172.363 174.900 -1.044 0.000 1.200 2252 G CA -0.791 43.629 45.100 -1.132 0.000 0.963 2252 G HN 0.648 nan 8.290 nan 0.000 0.483 2253 L N -0.059 120.700 121.223 -0.775 0.000 2.470 2253 L HA 0.615 4.949 4.340 -0.009 0.000 0.268 2253 L C -0.747 176.069 176.870 -0.089 0.000 0.964 2253 L CA -0.504 54.011 54.840 -0.541 0.000 0.839 2253 L CB 2.290 43.538 42.059 -1.352 0.000 1.276 2253 L HN 0.582 nan 8.230 nan 0.000 0.403 2254 E N 5.092 125.356 120.200 0.106 0.000 2.158 2254 E HA 0.540 4.884 4.350 -0.009 0.000 0.271 2254 E C -0.629 175.927 176.600 -0.075 0.000 0.911 2254 E CA -0.548 55.868 56.400 0.028 0.000 0.767 2254 E CB 1.759 31.479 29.700 0.034 0.000 1.120 2254 E HN 0.586 nan 8.360 nan 0.000 0.405 2255 I N -0.222 120.284 120.570 -0.106 0.000 3.436 2255 I HA 0.679 4.844 4.170 -0.009 0.000 0.296 2255 I C -0.461 175.593 176.117 -0.105 0.000 1.143 2255 I CA -0.664 60.547 61.300 -0.149 0.000 1.009 2255 I CB 1.849 39.703 38.000 -0.244 0.000 1.301 2255 I HN 0.735 nan 8.210 nan 0.000 0.503 2256 E N 0.000 120.128 120.200 -0.120 0.000 2.725 2256 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 2256 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 2256 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 2256 E HN 0.000 nan 8.360 nan 0.000 0.440