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 1jcy_1_B DATA FIRST_RESID 2003 DATA SEQUENCE KFLVIAGPCA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGX XXXXXXGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DASTQLPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2003 K HA 0.000 nan 4.320 nan 0.000 0.191 2003 K C 0.000 176.690 176.600 0.151 0.000 0.988 2003 K CA 0.000 56.365 56.287 0.129 0.000 0.838 2003 K CB 0.000 32.570 32.500 0.117 0.000 1.064 2004 F N 1.877 121.838 119.950 0.019 0.000 2.578 2004 F HA 0.192 4.719 4.527 0.001 0.000 0.376 2004 F C -0.205 175.554 175.800 -0.067 0.000 1.085 2004 F CA -0.322 57.673 58.000 -0.008 0.000 1.260 2004 F CB 0.509 39.498 39.000 -0.019 0.000 1.095 2004 F HN 0.450 nan 8.300 nan 0.000 0.573 2005 L N 6.705 127.553 121.223 -0.625 0.000 2.307 2005 L HA 0.536 4.877 4.340 0.001 0.000 0.282 2005 L C -1.111 175.366 176.870 -0.656 0.000 1.051 2005 L CA -0.385 54.154 54.840 -0.501 0.000 0.804 2005 L CB 1.529 43.375 42.059 -0.354 0.000 1.197 2005 L HN 0.387 nan 8.230 nan 0.000 0.431 2006 V N 6.742 126.362 119.914 -0.490 0.000 2.398 2006 V HA 0.387 4.507 4.120 0.001 0.000 0.282 2006 V C -0.123 175.802 176.094 -0.281 0.000 1.014 2006 V CA -0.420 61.626 62.300 -0.425 0.000 0.838 2006 V CB 1.257 32.714 31.823 -0.610 0.000 1.018 2006 V HN 0.547 nan 8.190 nan 0.000 0.432 2007 I N 4.513 124.942 120.570 -0.234 0.000 2.325 2007 I HA 0.769 4.940 4.170 0.001 0.000 0.291 2007 I C 0.460 176.354 176.117 -0.371 0.000 1.019 2007 I CA 0.104 61.266 61.300 -0.229 0.000 1.302 2007 I CB 1.323 39.230 38.000 -0.155 0.000 1.401 2007 I HN 0.672 nan 8.210 nan 0.000 0.485 2008 A N 4.605 127.227 122.820 -0.330 0.000 2.594 2008 A HA 1.010 5.330 4.320 0.001 0.000 0.291 2008 A C -0.381 176.896 177.584 -0.511 0.000 1.105 2008 A CA -0.187 51.609 52.037 -0.402 0.000 0.694 2008 A CB 1.947 20.833 19.000 -0.190 0.000 1.291 2008 A HN 0.942 nan 8.150 nan 0.000 0.410 2009 G N -0.563 107.928 108.800 -0.514 0.000 2.368 2009 G HA2 0.469 4.430 3.960 0.001 0.000 0.302 2009 G HA3 0.469 4.430 3.960 0.001 0.000 0.302 2009 G C -3.559 171.110 174.900 -0.384 0.000 1.329 2009 G CA -0.157 44.539 45.100 -0.673 0.000 0.935 2009 G HN 0.770 nan 8.290 nan 0.000 0.590 2010 P HA 0.240 nan 4.420 nan 0.000 0.275 2010 P C 1.368 178.665 177.300 -0.005 0.000 1.227 2010 P CA 0.122 63.193 63.100 -0.049 0.000 0.781 2010 P CB 1.605 33.318 31.700 0.021 0.000 0.906 2011 C N 3.398 122.741 119.300 0.072 0.000 2.388 2011 C HA -0.030 4.430 4.460 0.001 0.000 0.277 2011 C C 1.289 176.366 174.990 0.145 0.000 1.210 2011 C CA 1.759 60.847 59.018 0.116 0.000 1.743 2011 C CB -1.380 26.443 27.740 0.139 0.000 2.047 2011 C HN 0.701 nan 8.230 nan 0.000 0.458 2012 A N -0.571 122.372 122.820 0.206 0.000 2.356 2012 A HA 0.711 5.031 4.320 0.001 0.000 0.323 2012 A C -0.369 177.408 177.584 0.322 0.000 1.119 2012 A CA -0.609 51.598 52.037 0.284 0.000 0.790 2012 A CB 0.458 19.729 19.000 0.451 0.000 1.273 2012 A HN 0.469 nan 8.150 nan 0.000 0.452 2013 I N 2.260 123.052 120.570 0.370 0.000 2.270 2013 I HA 0.040 4.210 4.170 0.001 0.000 0.300 2013 I C 0.775 177.190 176.117 0.496 0.000 1.186 2013 I CA 0.238 61.776 61.300 0.397 0.000 1.431 2013 I CB -0.112 38.143 38.000 0.425 0.000 1.485 2013 I HN 0.835 nan 8.210 nan 0.000 0.650 2014 E N 3.147 123.576 120.200 0.382 0.000 2.338 2014 E HA -0.067 4.283 4.350 0.001 0.000 0.197 2014 E C 0.218 176.973 176.600 0.258 0.000 1.007 2014 E CA 0.398 56.988 56.400 0.316 0.000 0.849 2014 E CB 0.064 29.828 29.700 0.107 0.000 0.774 2014 E HN 0.707 nan 8.360 nan 0.000 0.506 2015 S N -0.730 115.111 115.700 0.235 0.000 2.709 2015 S HA -0.012 4.459 4.470 0.001 0.000 0.305 2015 S C 0.263 174.983 174.600 0.199 0.000 0.974 2015 S CA -0.657 57.659 58.200 0.194 0.000 0.837 2015 S CB 0.698 63.956 63.200 0.097 0.000 1.032 2015 S HN 0.241 nan 8.310 nan 0.000 0.461 2016 E N 1.298 121.596 120.200 0.164 0.000 2.267 2016 E HA -0.227 4.124 4.350 0.001 0.000 0.197 2016 E C 1.351 177.975 176.600 0.040 0.000 0.998 2016 E CA 1.374 57.794 56.400 0.032 0.000 0.830 2016 E CB -0.166 29.456 29.700 -0.131 0.000 0.751 2016 E HN 0.797 nan 8.360 nan 0.000 0.491 2017 E N 0.564 120.796 120.200 0.054 0.000 2.077 2017 E HA -0.211 4.140 4.350 0.001 0.000 0.193 2017 E C 2.069 178.695 176.600 0.044 0.000 0.989 2017 E CA 1.089 57.513 56.400 0.040 0.000 0.800 2017 E CB -0.065 29.659 29.700 0.039 0.000 0.746 2017 E HN 0.376 nan 8.360 nan 0.000 0.452 2018 L N 0.947 122.202 121.223 0.053 0.000 2.056 2018 L HA -0.140 4.200 4.340 0.001 0.000 0.207 2018 L C 2.098 179.008 176.870 0.066 0.000 1.078 2018 L CA 1.530 56.384 54.840 0.023 0.000 0.749 2018 L CB -0.404 41.662 42.059 0.012 0.000 0.901 2018 L HN 0.218 nan 8.230 nan 0.000 0.433 2019 L N -1.121 120.181 121.223 0.133 0.000 2.079 2019 L HA -0.241 4.100 4.340 0.001 0.000 0.210 2019 L C 2.556 179.478 176.870 0.086 0.000 1.081 2019 L CA 1.317 56.289 54.840 0.221 0.000 0.752 2019 L CB -0.744 41.423 42.059 0.180 0.000 0.896 2019 L HN 0.344 nan 8.230 nan 0.000 0.433 2020 L N -0.226 121.041 121.223 0.073 0.000 2.093 2020 L HA -0.193 4.147 4.340 0.001 0.000 0.208 2020 L C 2.727 179.671 176.870 0.123 0.000 1.085 2020 L CA 1.174 56.108 54.840 0.157 0.000 0.755 2020 L CB -0.462 41.665 42.059 0.114 0.000 0.904 2020 L HN 0.257 nan 8.230 nan 0.000 0.435 2021 K N 0.296 120.730 120.400 0.057 0.000 2.002 2021 K HA -0.149 4.172 4.320 0.001 0.000 0.209 2021 K C 2.026 178.608 176.600 -0.030 0.000 1.048 2021 K CA 1.482 57.775 56.287 0.010 0.000 0.930 2021 K CB -0.004 32.490 32.500 -0.010 0.000 0.714 2021 K HN 0.045 nan 8.250 nan 0.000 0.438 2022 V N 0.763 120.686 119.914 0.015 0.000 2.407 2022 V HA -0.175 3.946 4.120 0.001 0.000 0.248 2022 V C 2.379 178.501 176.094 0.048 0.000 1.055 2022 V CA 2.080 64.410 62.300 0.050 0.000 1.049 2022 V CB -0.865 31.038 31.823 0.133 0.000 0.662 2022 V HN 0.615 nan 8.190 nan 0.000 0.455 2023 G N -0.631 108.157 108.800 -0.019 0.000 2.432 2023 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 2023 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 2023 G C 1.520 175.789 174.900 -1.053 0.000 1.135 2023 G CA 0.946 45.783 45.100 -0.439 0.000 0.767 2023 G HN 0.592 nan 8.290 nan 0.000 0.550 2024 E N 0.104 119.778 120.200 -0.877 0.000 2.072 2024 E HA -0.153 4.198 4.350 0.001 0.000 0.191 2024 E C 2.278 178.626 176.600 -0.420 0.000 0.985 2024 E CA 1.296 57.245 56.400 -0.753 0.000 0.801 2024 E CB -0.089 29.480 29.700 -0.218 0.000 0.750 2024 E HN 0.398 nan 8.360 nan 0.000 0.452 2025 E N 0.796 120.837 120.200 -0.265 0.000 2.072 2025 E HA -0.124 4.227 4.350 0.001 0.000 0.191 2025 E C 1.898 178.374 176.600 -0.206 0.000 0.985 2025 E CA 1.195 57.492 56.400 -0.172 0.000 0.801 2025 E CB -0.244 29.397 29.700 -0.098 0.000 0.750 2025 E HN 0.399 nan 8.360 nan 0.000 0.452 2026 I N 0.254 120.693 120.570 -0.219 0.000 2.493 2026 I HA -0.204 3.967 4.170 0.001 0.000 0.254 2026 I C 2.148 178.025 176.117 -0.401 0.000 1.160 2026 I CA 0.928 62.079 61.300 -0.248 0.000 1.445 2026 I CB -0.201 37.772 38.000 -0.046 0.000 1.086 2026 I HN 0.073 nan 8.210 nan 0.000 0.433 2027 K N 1.559 121.722 120.400 -0.394 0.000 2.062 2027 K HA -0.162 4.159 4.320 0.001 0.000 0.205 2027 K C 2.191 178.637 176.600 -0.258 0.000 1.051 2027 K CA 1.408 57.502 56.287 -0.323 0.000 0.941 2027 K CB -0.285 31.994 32.500 -0.367 0.000 0.719 2027 K HN 0.060 nan 8.250 nan 0.000 0.440 2028 R N -0.193 120.165 120.500 -0.236 0.000 2.083 2028 R HA -0.089 4.251 4.340 0.001 0.000 0.237 2028 R C 1.834 178.027 176.300 -0.178 0.000 1.137 2028 R CA 1.442 57.444 56.100 -0.164 0.000 0.951 2028 R CB -0.270 29.955 30.300 -0.125 0.000 0.851 2028 R HN 0.148 nan 8.270 nan 0.000 0.434 2029 L N 0.578 121.669 121.223 -0.220 0.000 2.083 2029 L HA -0.113 4.228 4.340 0.001 0.000 0.209 2029 L C 2.490 179.187 176.870 -0.289 0.000 1.083 2029 L CA 1.627 56.393 54.840 -0.123 0.000 0.752 2029 L CB -1.471 40.529 42.059 -0.099 0.000 0.899 2029 L HN 0.256 nan 8.230 nan 0.000 0.433 2030 S N -0.650 114.647 115.700 -0.672 0.000 2.383 2030 S HA -0.179 4.291 4.470 0.001 0.000 0.229 2030 S C 1.804 176.364 174.600 -0.067 0.000 1.030 2030 S CA 1.226 59.137 58.200 -0.482 0.000 1.002 2030 S CB 0.060 63.052 63.200 -0.346 0.000 0.829 2030 S HN 0.422 nan 8.310 nan 0.000 0.467 2031 E N 0.734 120.873 120.200 -0.101 0.000 2.158 2031 E HA -0.012 4.338 4.350 0.001 0.000 0.191 2031 E C 1.984 178.534 176.600 -0.084 0.000 0.982 2031 E CA 0.624 56.990 56.400 -0.056 0.000 0.823 2031 E CB -0.228 29.433 29.700 -0.065 0.000 0.766 2031 E HN 0.590 nan 8.360 nan 0.000 0.468 2032 K N -0.166 120.133 120.400 -0.169 0.000 2.167 2032 K HA -0.015 4.305 4.320 0.001 0.000 0.203 2032 K C 0.026 176.332 176.600 -0.491 0.000 1.052 2032 K CA 0.555 56.606 56.287 -0.394 0.000 0.956 2032 K CB 0.175 32.305 32.500 -0.617 0.000 0.735 2032 K HN -0.071 nan 8.250 nan 0.000 0.451 2033 F N 1.530 121.561 119.950 0.135 0.000 2.371 2033 F HA 0.306 4.833 4.527 0.001 0.000 0.343 2033 F C 0.550 176.490 175.800 0.233 0.000 1.150 2033 F CA -0.882 57.243 58.000 0.209 0.000 1.220 2033 F CB 1.332 40.530 39.000 0.329 0.000 1.475 2033 F HN -0.247 nan 8.300 nan 0.000 0.521 2034 K N 0.662 121.207 120.400 0.242 0.000 2.360 2034 K HA -0.168 4.152 4.320 0.001 0.000 0.201 2034 K C 1.795 178.515 176.600 0.200 0.000 1.046 2034 K CA 0.752 57.156 56.287 0.195 0.000 0.945 2034 K CB 0.112 32.679 32.500 0.111 0.000 0.750 2034 K HN 0.471 nan 8.250 nan 0.000 0.464 2035 E N 0.705 121.036 120.200 0.217 0.000 2.208 2035 E HA -0.053 4.297 4.350 0.001 0.000 0.193 2035 E C -0.069 176.639 176.600 0.180 0.000 0.988 2035 E CA 0.304 56.809 56.400 0.175 0.000 0.828 2035 E CB 0.358 30.156 29.700 0.164 0.000 0.763 2035 E HN -0.121 nan 8.360 nan 0.000 0.478 2036 V N 1.301 121.345 119.914 0.217 0.000 2.532 2036 V HA 0.227 4.348 4.120 0.001 0.000 0.295 2036 V C -0.037 176.110 176.094 0.090 0.000 1.041 2036 V CA -0.673 61.682 62.300 0.092 0.000 0.926 2036 V CB 1.608 33.349 31.823 -0.138 0.000 0.992 2036 V HN 0.090 nan 8.190 nan 0.000 0.457 2037 E N 3.099 123.287 120.200 -0.020 0.000 2.055 2037 E HA 0.382 4.732 4.350 0.001 0.000 0.274 2037 E C -1.418 175.146 176.600 -0.061 0.000 0.949 2037 E CA -0.470 55.956 56.400 0.044 0.000 0.775 2037 E CB 0.576 30.296 29.700 0.032 0.000 1.097 2037 E HN 0.500 nan 8.360 nan 0.000 0.404 2038 F N 2.745 122.718 119.950 0.040 0.000 2.375 2038 F HA 0.331 4.859 4.527 0.001 0.000 0.333 2038 F C 0.107 175.916 175.800 0.014 0.000 1.104 2038 F CA -0.510 57.500 58.000 0.017 0.000 1.149 2038 F CB 1.411 40.436 39.000 0.042 0.000 1.190 2038 F HN 0.122 nan 8.300 nan 0.000 0.533 2039 V N 3.786 123.792 119.914 0.155 0.000 2.569 2039 V HA 0.222 4.343 4.120 0.001 0.000 0.301 2039 V C -0.875 175.283 176.094 0.107 0.000 1.044 2039 V CA -1.033 61.329 62.300 0.102 0.000 0.874 2039 V CB 1.679 33.496 31.823 -0.009 0.000 1.002 2039 V HN 0.548 nan 8.190 nan 0.000 0.424 2040 F N 5.676 125.640 119.950 0.024 0.000 2.438 2040 F HA 0.552 5.079 4.527 0.001 0.000 0.356 2040 F C 0.256 176.050 175.800 -0.010 0.000 1.099 2040 F CA 0.290 58.291 58.000 0.002 0.000 1.185 2040 F CB 0.530 39.542 39.000 0.020 0.000 1.115 2040 F HN 0.401 nan 8.300 nan 0.000 0.526 2041 K N 4.556 124.622 120.400 -0.557 0.000 2.371 2041 K HA 0.616 4.936 4.320 0.001 0.000 0.251 2041 K C -1.676 174.699 176.600 -0.375 0.000 0.934 2041 K CA -0.492 55.610 56.287 -0.310 0.000 0.798 2041 K CB 1.889 34.228 32.500 -0.268 0.000 1.204 2041 K HN 0.676 nan 8.250 nan 0.000 0.427 2042 S N 1.173 116.839 115.700 -0.057 0.000 2.579 2042 S HA 0.284 4.754 4.470 0.001 0.000 0.290 2042 S C -1.725 172.952 174.600 0.128 0.000 1.123 2042 S CA -0.532 57.693 58.200 0.042 0.000 0.894 2042 S CB 0.973 64.264 63.200 0.153 0.000 1.095 2042 S HN 0.509 nan 8.310 nan 0.000 0.450 2043 S N 3.436 119.199 115.700 0.105 0.000 2.513 2043 S HA 0.366 4.836 4.470 0.001 0.000 0.276 2043 S C 0.834 175.494 174.600 0.100 0.000 1.254 2043 S CA -0.558 57.659 58.200 0.029 0.000 1.053 2043 S CB 0.239 63.425 63.200 -0.024 0.000 0.958 2043 S HN 0.685 nan 8.310 nan 0.000 0.491 2044 F N 0.557 120.605 119.950 0.163 0.000 2.710 2044 F HA 0.444 4.972 4.527 0.001 0.000 0.298 2044 F C 0.381 176.252 175.800 0.119 0.000 1.137 2044 F CA -0.388 57.716 58.000 0.174 0.000 1.444 2044 F CB -0.030 39.065 39.000 0.159 0.000 1.111 2044 F HN 0.453 nan 8.300 nan 0.000 0.580 2045 D N 0.263 120.488 120.400 -0.293 0.000 2.871 2045 D HA 0.210 4.851 4.640 0.001 0.000 0.209 2045 D C -1.510 174.584 176.300 -0.342 0.000 1.292 2045 D CA -0.587 53.261 54.000 -0.253 0.000 0.869 2045 D CB 1.182 41.887 40.800 -0.158 0.000 1.663 2045 D HN -0.174 nan 8.370 nan 0.000 0.557 2046 K N 3.032 123.257 120.400 -0.291 0.000 2.231 2046 K HA 0.520 4.840 4.320 0.001 0.000 0.255 2046 K C 0.447 176.870 176.600 -0.295 0.000 1.108 2046 K CA -0.326 55.822 56.287 -0.232 0.000 0.997 2046 K CB 0.900 33.326 32.500 -0.124 0.000 1.549 2046 K HN 0.461 nan 8.250 nan 0.000 0.419 2047 A N 2.655 125.180 122.820 -0.492 0.000 2.206 2047 A HA -0.089 4.232 4.320 0.001 0.000 0.211 2047 A C 1.013 178.489 177.584 -0.180 0.000 1.158 2047 A CA 0.673 52.455 52.037 -0.425 0.000 0.761 2047 A CB -0.563 17.969 19.000 -0.780 0.000 0.801 2047 A HN 0.810 nan 8.150 nan 0.000 0.473 2048 N N -1.373 117.268 118.700 -0.099 0.000 2.365 2048 N HA 0.119 4.859 4.740 0.001 0.000 0.257 2048 N C -0.340 175.208 175.510 0.064 0.000 1.287 2048 N CA -0.742 52.334 53.050 0.043 0.000 0.882 2048 N CB 0.472 39.063 38.487 0.173 0.000 1.250 2048 N HN -0.058 nan 8.380 nan 0.000 0.507 2049 R N 0.692 121.196 120.500 0.006 0.000 2.698 2049 R HA 0.076 4.416 4.340 0.001 0.000 0.266 2049 R C 0.953 177.273 176.300 0.033 0.000 1.026 2049 R CA 0.079 56.193 56.100 0.024 0.000 1.102 2049 R CB 0.542 30.842 30.300 0.001 0.000 0.978 2049 R HN 0.198 nan 8.270 nan 0.000 0.436 2050 S N 0.531 116.257 115.700 0.044 0.000 2.355 2050 S HA -0.102 4.369 4.470 0.001 0.000 0.222 2050 S C 1.060 175.657 174.600 -0.005 0.000 1.031 2050 S CA 1.102 59.320 58.200 0.030 0.000 0.993 2050 S CB 0.012 63.235 63.200 0.039 0.000 0.859 2050 S HN 0.661 nan 8.310 nan 0.000 0.453 2051 S N 0.115 115.811 115.700 -0.007 0.000 2.541 2051 S HA 0.355 4.826 4.470 0.001 0.000 0.283 2051 S C 0.770 175.319 174.600 -0.085 0.000 1.196 2051 S CA -0.695 57.478 58.200 -0.044 0.000 1.062 2051 S CB 0.923 64.123 63.200 -0.000 0.000 1.009 2051 S HN 0.184 nan 8.310 nan 0.000 0.502 2052 I N 3.905 124.353 120.570 -0.202 0.000 2.614 2052 I HA 0.005 4.176 4.170 0.001 0.000 0.258 2052 I C 1.312 177.320 176.117 -0.183 0.000 1.189 2052 I CA 1.713 62.873 61.300 -0.233 0.000 1.462 2052 I CB -0.323 37.471 38.000 -0.343 0.000 1.092 2052 I HN 0.854 nan 8.210 nan 0.000 0.442 2053 H N -1.098 117.977 119.070 0.008 0.000 2.526 2053 H HA 0.307 4.864 4.556 0.001 0.000 0.274 2053 H C 0.924 176.271 175.328 0.031 0.000 0.999 2053 H CA -0.264 55.794 56.048 0.016 0.000 1.157 2053 H CB 0.110 29.881 29.762 0.015 0.000 1.407 2053 H HN 0.174 nan 8.280 nan 0.000 0.568 2054 S N 0.471 116.236 115.700 0.109 0.000 2.652 2054 S HA 0.112 4.582 4.470 0.001 0.000 0.270 2054 S C -0.304 174.370 174.600 0.122 0.000 1.243 2054 S CA -0.807 57.461 58.200 0.113 0.000 0.999 2054 S CB 0.790 64.038 63.200 0.081 0.000 0.973 2054 S HN 0.243 nan 8.310 nan 0.000 0.544 2055 F N 1.859 121.812 119.950 0.005 0.000 2.538 2055 F HA 0.222 4.750 4.527 0.001 0.000 0.371 2055 F C 1.264 177.051 175.800 -0.020 0.000 1.087 2055 F CA 0.173 58.165 58.000 -0.014 0.000 1.250 2055 F CB 0.384 39.380 39.000 -0.007 0.000 1.110 2055 F HN 0.548 nan 8.300 nan 0.000 0.570 2056 R N 3.199 123.202 120.500 -0.828 0.000 2.164 2056 R HA 0.470 4.810 4.340 0.001 0.000 0.198 2056 R C 0.608 176.310 176.300 -0.997 0.000 1.028 2056 R CA 0.203 55.891 56.100 -0.686 0.000 1.083 2056 R CB 0.278 30.360 30.300 -0.364 0.000 1.026 2056 R HN 0.903 nan 8.270 nan 0.000 0.514 2057 G N -0.575 107.389 108.800 -1.394 0.000 2.340 2057 G HA2 -0.091 3.869 3.960 0.001 0.000 0.282 2057 G HA3 -0.091 3.869 3.960 0.001 0.000 0.282 2057 G C -1.066 173.581 174.900 -0.421 0.000 1.312 2057 G CA -0.796 43.827 45.100 -0.795 0.000 0.942 2057 G HN 0.277 nan 8.290 nan 0.000 0.495 2058 H N 0.198 119.268 119.070 0.000 0.000 2.594 2058 H HA 0.518 5.075 4.556 0.001 0.000 0.279 2058 H C 1.136 176.503 175.328 0.065 0.000 1.042 2058 H CA 1.176 57.189 56.048 -0.058 0.000 1.177 2058 H CB 0.791 30.295 29.762 -0.430 0.000 1.524 2058 H HN 1.799 nan 8.280 nan 0.000 0.537 2059 G N 0.043 108.984 108.800 0.234 0.000 2.619 2059 G HA2 -0.212 3.749 3.960 0.001 0.000 0.686 2059 G HA3 -0.212 3.749 3.960 0.001 0.000 0.686 2059 G C 0.199 175.273 174.900 0.290 0.000 1.256 2059 G CA -0.290 44.967 45.100 0.260 0.000 0.826 2059 G HN 0.189 nan 8.290 nan 0.000 0.619 2060 L N 0.434 121.741 121.223 0.139 0.000 2.017 2060 L HA 0.089 4.429 4.340 0.001 0.000 0.208 2060 L C 2.553 179.336 176.870 -0.144 0.000 1.073 2060 L CA 3.130 57.781 54.840 -0.315 0.000 0.745 2060 L CB -0.759 41.066 42.059 -0.389 0.000 0.894 2060 L HN 0.822 nan 8.230 nan 0.000 0.432 2061 E N -1.530 118.682 120.200 0.019 0.000 2.038 2061 E HA -0.311 4.040 4.350 0.001 0.000 0.195 2061 E C 2.155 178.806 176.600 0.085 0.000 1.000 2061 E CA 1.855 58.280 56.400 0.042 0.000 0.803 2061 E CB -0.470 29.277 29.700 0.078 0.000 0.750 2061 E HN 0.627 nan 8.360 nan 0.000 0.448 2062 Y N 0.943 121.276 120.300 0.054 0.000 2.256 2062 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 2062 Y C 2.124 178.072 175.900 0.080 0.000 1.155 2062 Y CA 1.674 59.816 58.100 0.071 0.000 1.203 2062 Y CB -0.377 38.156 38.460 0.122 0.000 0.980 2062 Y HN 0.016 nan 8.280 nan 0.000 0.530 2063 G N -0.677 108.292 108.800 0.282 0.000 2.404 2063 G HA2 -0.216 3.744 3.960 0.001 0.000 0.214 2063 G HA3 -0.216 3.744 3.960 0.001 0.000 0.214 2063 G C 1.625 176.574 174.900 0.082 0.000 1.189 2063 G CA 1.186 46.438 45.100 0.255 0.000 0.789 2063 G HN 0.311 nan 8.290 nan 0.000 0.533 2064 V N 1.111 121.013 119.914 -0.020 0.000 2.469 2064 V HA -0.168 3.952 4.120 0.001 0.000 0.251 2064 V C 2.646 178.710 176.094 -0.050 0.000 1.064 2064 V CA 2.216 64.489 62.300 -0.045 0.000 1.066 2064 V CB -0.372 31.392 31.823 -0.098 0.000 0.667 2064 V HN 0.466 nan 8.190 nan 0.000 0.461 2065 K N 0.555 120.904 120.400 -0.085 0.000 2.025 2065 K HA -0.136 4.185 4.320 0.001 0.000 0.207 2065 K C 2.236 178.740 176.600 -0.159 0.000 1.049 2065 K CA 1.500 57.709 56.287 -0.129 0.000 0.933 2065 K CB -0.333 32.060 32.500 -0.178 0.000 0.714 2065 K HN 0.393 nan 8.250 nan 0.000 0.438 2066 A N 1.466 124.160 122.820 -0.210 0.000 1.933 2066 A HA -0.108 4.212 4.320 0.001 0.000 0.218 2066 A C 2.124 179.661 177.584 -0.079 0.000 1.175 2066 A CA 1.259 53.191 52.037 -0.176 0.000 0.628 2066 A CB -0.600 18.305 19.000 -0.159 0.000 0.814 2066 A HN 0.349 nan 8.150 nan 0.000 0.444 2067 L N -1.250 119.964 121.223 -0.014 0.000 2.201 2067 L HA -0.138 4.203 4.340 0.001 0.000 0.212 2067 L C 2.846 179.695 176.870 -0.036 0.000 1.105 2067 L CA 0.882 55.732 54.840 0.016 0.000 0.775 2067 L CB -0.435 41.681 42.059 0.096 0.000 0.913 2067 L HN 0.364 nan 8.230 nan 0.000 0.440 2068 R N 0.241 120.710 120.500 -0.052 0.000 2.075 2068 R HA -0.183 4.157 4.340 0.001 0.000 0.232 2068 R C 2.295 178.540 176.300 -0.093 0.000 1.126 2068 R CA 1.215 57.278 56.100 -0.062 0.000 0.963 2068 R CB -0.192 30.069 30.300 -0.064 0.000 0.858 2068 R HN 0.082 nan 8.270 nan 0.000 0.435 2069 K N 0.788 121.118 120.400 -0.117 0.000 2.103 2069 K HA -0.106 4.215 4.320 0.001 0.000 0.207 2069 K C 1.834 178.324 176.600 -0.184 0.000 1.048 2069 K CA 1.245 57.442 56.287 -0.150 0.000 0.930 2069 K CB -0.291 32.120 32.500 -0.150 0.000 0.716 2069 K HN -0.047 nan 8.250 nan 0.000 0.444 2070 V N 0.971 120.786 119.914 -0.165 0.000 2.307 2070 V HA -0.197 3.924 4.120 0.001 0.000 0.245 2070 V C 2.438 178.482 176.094 -0.084 0.000 1.045 2070 V CA 2.106 64.312 62.300 -0.156 0.000 1.024 2070 V CB -0.499 31.064 31.823 -0.434 0.000 0.651 2070 V HN 0.444 nan 8.190 nan 0.000 0.449 2071 K N 0.098 120.450 120.400 -0.080 0.000 2.097 2071 K HA -0.207 4.113 4.320 0.001 0.000 0.206 2071 K C 2.042 178.610 176.600 -0.053 0.000 1.049 2071 K CA 1.791 58.060 56.287 -0.030 0.000 0.933 2071 K CB -0.064 32.429 32.500 -0.012 0.000 0.717 2071 K HN 0.595 nan 8.250 nan 0.000 0.442 2072 E N 0.317 120.456 120.200 -0.100 0.000 2.046 2072 E HA -0.183 4.167 4.350 0.001 0.000 0.190 2072 E C 1.977 178.464 176.600 -0.188 0.000 0.982 2072 E CA 1.057 57.386 56.400 -0.118 0.000 0.800 2072 E CB 0.020 29.649 29.700 -0.118 0.000 0.756 2072 E HN 0.397 nan 8.360 nan 0.000 0.449 2073 E N -0.457 119.546 120.200 -0.327 0.000 2.208 2073 E HA -0.131 4.220 4.350 0.001 0.000 0.193 2073 E C 0.860 177.030 176.600 -0.717 0.000 0.988 2073 E CA 0.843 56.886 56.400 -0.594 0.000 0.828 2073 E CB 0.209 29.375 29.700 -0.890 0.000 0.763 2073 E HN 0.164 nan 8.360 nan 0.000 0.478 2074 F N -1.546 118.348 119.950 -0.094 0.000 2.784 2074 F HA 0.352 4.879 4.527 0.001 0.000 0.323 2074 F C 1.246 177.012 175.800 -0.057 0.000 1.085 2074 F CA 0.331 58.281 58.000 -0.083 0.000 1.196 2074 F CB 1.076 40.009 39.000 -0.111 0.000 1.053 2074 F HN 0.038 nan 8.300 nan 0.000 0.578 2075 G N 1.932 110.781 108.800 0.083 0.000 2.221 2075 G HA2 -0.291 3.670 3.960 0.001 0.000 0.265 2075 G HA3 -0.291 3.670 3.960 0.001 0.000 0.265 2075 G C -0.115 174.835 174.900 0.083 0.000 1.041 2075 G CA -0.026 45.110 45.100 0.060 0.000 0.807 2075 G HN 0.283 nan 8.290 nan 0.000 0.502 2076 L N -0.296 120.987 121.223 0.100 0.000 2.325 2076 L HA 0.446 4.786 4.340 0.001 0.000 0.279 2076 L C 1.127 178.061 176.870 0.106 0.000 1.054 2076 L CA -0.945 53.961 54.840 0.110 0.000 0.804 2076 L CB 1.168 43.298 42.059 0.118 0.000 1.200 2076 L HN 0.047 nan 8.230 nan 0.000 0.436 2077 K N 2.477 122.948 120.400 0.118 0.000 2.276 2077 K HA 0.354 4.675 4.320 0.001 0.000 0.259 2077 K C -0.605 176.074 176.600 0.132 0.000 1.001 2077 K CA -0.250 56.099 56.287 0.103 0.000 0.927 2077 K CB 0.763 33.316 32.500 0.089 0.000 0.969 2077 K HN 0.301 nan 8.250 nan 0.000 0.490 2078 I N 0.640 121.278 120.570 0.113 0.000 2.785 2078 I HA 0.292 4.462 4.170 0.001 0.000 0.302 2078 I C 0.020 176.200 176.117 0.104 0.000 1.069 2078 I CA -0.406 60.981 61.300 0.146 0.000 1.045 2078 I CB 1.908 39.989 38.000 0.135 0.000 1.236 2078 I HN 0.579 nan 8.210 nan 0.000 0.429 2079 T N 2.593 117.216 114.554 0.114 0.000 2.993 2079 T HA 0.621 4.972 4.350 0.001 0.000 0.312 2079 T C -1.064 173.690 174.700 0.091 0.000 1.115 2079 T CA -0.216 61.926 62.100 0.070 0.000 1.027 2079 T CB 1.569 70.451 68.868 0.023 0.000 1.116 2079 T HN 0.868 nan 8.240 nan 0.000 0.464 2080 T N 2.359 116.963 114.554 0.083 0.000 2.821 2080 T HA 0.562 4.913 4.350 0.001 0.000 0.306 2080 T C -2.044 172.665 174.700 0.015 0.000 1.313 2080 T CA -0.704 61.452 62.100 0.092 0.000 1.012 2080 T CB 1.502 70.505 68.868 0.225 0.000 1.298 2080 T HN 0.795 nan 8.240 nan 0.000 0.502 2081 D N 2.496 122.836 120.400 -0.099 0.000 2.217 2081 D HA 0.535 5.175 4.640 0.001 0.000 0.248 2081 D C 0.294 176.314 176.300 -0.466 0.000 1.008 2081 D CA -0.665 53.183 54.000 -0.254 0.000 0.914 2081 D CB 1.106 41.733 40.800 -0.288 0.000 1.182 2081 D HN 0.787 nan 8.370 nan 0.000 0.451 2082 I N -2.424 117.867 120.570 -0.465 0.000 2.750 2082 I HA 0.487 4.657 4.170 0.001 0.000 0.308 2082 I C -0.379 175.289 176.117 -0.748 0.000 1.016 2082 I CA -0.950 60.060 61.300 -0.483 0.000 1.098 2082 I CB 1.852 39.730 38.000 -0.203 0.000 1.279 2082 I HN 0.324 nan 8.210 nan 0.000 0.454 2083 H N 0.503 119.510 119.070 -0.104 0.000 3.255 2083 H HA 0.441 4.997 4.556 0.001 0.000 0.256 2083 H C -0.574 174.723 175.328 -0.051 0.000 1.049 2083 H CA -0.225 55.779 56.048 -0.073 0.000 1.202 2083 H CB 0.817 30.540 29.762 -0.064 0.000 1.497 2083 H HN 0.599 nan 8.280 nan 0.000 0.503 2084 E N -0.351 119.810 120.200 -0.066 0.000 2.356 2084 E HA 0.265 4.616 4.350 0.001 0.000 0.275 2084 E C 0.048 176.542 176.600 -0.176 0.000 0.904 2084 E CA -0.301 56.071 56.400 -0.047 0.000 0.757 2084 E CB 2.448 32.217 29.700 0.114 0.000 1.232 2084 E HN -0.025 nan 8.360 nan 0.000 0.442 2085 S N 1.553 117.251 115.700 -0.003 0.000 2.372 2085 S HA -0.197 4.274 4.470 0.001 0.000 0.227 2085 S C 1.629 176.242 174.600 0.021 0.000 1.044 2085 S CA 1.994 60.207 58.200 0.022 0.000 1.050 2085 S CB -0.329 62.931 63.200 0.099 0.000 0.901 2085 S HN 0.751 nan 8.310 nan 0.000 0.447 2086 W N 2.028 123.359 121.300 0.051 0.000 2.364 2086 W HA -0.142 4.518 4.660 0.001 0.000 0.281 2086 W C 1.318 177.862 176.519 0.042 0.000 1.219 2086 W CA 0.995 58.365 57.345 0.042 0.000 1.220 2086 W CB -0.969 28.515 29.460 0.040 0.000 1.127 2086 W HN 0.423 nan 8.180 nan 0.000 0.556 2087 Q N 0.964 120.336 119.800 -0.713 0.000 2.297 2087 Q HA -0.016 4.324 4.340 0.001 0.000 0.204 2087 Q C 2.713 178.568 176.000 -0.241 0.000 0.962 2087 Q CA 1.376 56.779 55.803 -0.665 0.000 0.879 2087 Q CB -0.408 27.857 28.738 -0.789 0.000 0.947 2087 Q HN 0.323 nan 8.270 nan 0.000 0.462 2088 A N 1.918 124.650 122.820 -0.146 0.000 1.859 2088 A HA -0.317 4.003 4.320 0.001 0.000 0.217 2088 A C 1.980 179.547 177.584 -0.029 0.000 1.198 2088 A CA 1.881 53.880 52.037 -0.064 0.000 0.629 2088 A CB -0.654 18.328 19.000 -0.031 0.000 0.830 2088 A HN 0.437 nan 8.150 nan 0.000 0.446 2089 E N -0.539 119.661 120.200 0.001 0.000 2.023 2089 E HA -0.173 4.177 4.350 0.001 0.000 0.196 2089 E C -0.464 176.140 176.600 0.007 0.000 1.003 2089 E CA 1.633 58.044 56.400 0.018 0.000 0.809 2089 E CB -0.657 29.071 29.700 0.046 0.000 0.755 2089 E HN 0.511 nan 8.360 nan 0.000 0.449 2090 P HA -0.116 nan 4.420 nan 0.000 0.218 2090 P C 1.567 178.836 177.300 -0.052 0.000 1.149 2090 P CA 1.039 64.132 63.100 -0.012 0.000 0.817 2090 P CB 0.030 31.735 31.700 0.009 0.000 0.785 2091 V N 0.874 120.743 119.914 -0.075 0.000 2.453 2091 V HA -0.134 3.987 4.120 0.001 0.000 0.247 2091 V C 2.799 178.885 176.094 -0.013 0.000 1.048 2091 V CA 1.845 64.108 62.300 -0.061 0.000 1.049 2091 V CB -1.619 30.184 31.823 -0.032 0.000 0.672 2091 V HN 0.093 nan 8.190 nan 0.000 0.457 2092 A N -0.263 122.552 122.820 -0.008 0.000 2.125 2092 A HA -0.172 4.148 4.320 0.001 0.000 0.219 2092 A C 2.083 179.671 177.584 0.007 0.000 1.156 2092 A CA 1.268 53.309 52.037 0.006 0.000 0.671 2092 A CB -0.327 18.677 19.000 0.007 0.000 0.794 2092 A HN 0.556 nan 8.150 nan 0.000 0.459 2093 E N -0.298 119.901 120.200 -0.000 0.000 2.153 2093 E HA -0.114 4.237 4.350 0.001 0.000 0.194 2093 E C 1.776 178.377 176.600 0.003 0.000 0.988 2093 E CA 1.621 58.020 56.400 -0.000 0.000 0.811 2093 E CB -0.243 29.452 29.700 -0.008 0.000 0.746 2093 E HN 0.510 nan 8.360 nan 0.000 0.466 2094 V N 0.140 120.058 119.914 0.007 0.000 3.090 2094 V HA 0.226 4.347 4.120 0.001 0.000 0.237 2094 V C 0.948 177.063 176.094 0.036 0.000 1.209 2094 V CA 0.424 62.734 62.300 0.016 0.000 1.209 2094 V CB 0.012 31.843 31.823 0.014 0.000 0.971 2094 V HN 0.082 nan 8.190 nan 0.000 0.477 2095 A N 1.030 123.875 122.820 0.042 0.000 2.491 2095 A HA 0.111 4.432 4.320 0.001 0.000 0.261 2095 A C 0.993 178.605 177.584 0.046 0.000 1.101 2095 A CA 0.151 52.221 52.037 0.055 0.000 0.772 2095 A CB -0.206 18.829 19.000 0.059 0.000 1.043 2095 A HN 0.458 nan 8.150 nan 0.000 0.501 2096 D N 1.718 122.149 120.400 0.052 0.000 2.194 2096 D HA 0.037 4.678 4.640 0.001 0.000 0.204 2096 D C 0.184 176.514 176.300 0.050 0.000 0.964 2096 D CA 1.374 55.404 54.000 0.050 0.000 0.846 2096 D CB 0.236 41.069 40.800 0.054 0.000 0.962 2096 D HN 0.592 nan 8.370 nan 0.000 0.490 2097 I N 1.504 122.097 120.570 0.039 0.000 2.466 2097 I HA 0.273 4.444 4.170 0.001 0.000 0.289 2097 I C -0.396 175.735 176.117 0.023 0.000 1.026 2097 I CA -0.593 60.725 61.300 0.030 0.000 1.078 2097 I CB 2.695 40.677 38.000 -0.030 0.000 1.249 2097 I HN -0.298 nan 8.210 nan 0.000 0.429 2098 I N 5.683 126.268 120.570 0.025 0.000 2.331 2098 I HA 0.241 4.411 4.170 0.001 0.000 0.292 2098 I C 0.070 176.176 176.117 -0.017 0.000 0.998 2098 I CA -0.312 60.991 61.300 0.006 0.000 1.267 2098 I CB 1.372 39.373 38.000 0.002 0.000 1.386 2098 I HN 0.588 nan 8.210 nan 0.000 0.476 2099 Q N 6.381 126.153 119.800 -0.047 0.000 2.257 2099 Q HA 0.415 4.755 4.340 0.001 0.000 0.255 2099 Q C -1.088 174.836 176.000 -0.126 0.000 0.920 2099 Q CA -0.757 54.995 55.803 -0.085 0.000 0.927 2099 Q CB 1.455 30.137 28.738 -0.092 0.000 1.229 2099 Q HN 0.478 nan 8.270 nan 0.000 0.433 2100 I N 6.555 127.055 120.570 -0.117 0.000 2.321 2100 I HA 0.330 4.500 4.170 0.001 0.000 0.291 2100 I C -2.155 173.875 176.117 -0.145 0.000 0.998 2100 I CA -2.576 58.655 61.300 -0.116 0.000 1.227 2100 I CB 0.861 38.822 38.000 -0.065 0.000 1.368 2100 I HN 0.488 nan 8.210 nan 0.000 0.466 2101 P HA 0.041 nan 4.420 nan 0.000 0.268 2101 P C 0.614 177.826 177.300 -0.147 0.000 1.208 2101 P CA 0.142 63.144 63.100 -0.164 0.000 0.777 2101 P CB 0.893 32.549 31.700 -0.074 0.000 0.875 2102 A N 2.417 125.080 122.820 -0.261 0.000 1.883 2102 A HA -0.212 4.109 4.320 0.001 0.000 0.217 2102 A C 1.687 179.287 177.584 0.028 0.000 1.186 2102 A CA 1.740 53.638 52.037 -0.231 0.000 0.624 2102 A CB -1.631 17.145 19.000 -0.373 0.000 0.822 2102 A HN 0.506 nan 8.150 nan 0.000 0.444 2103 F N -0.189 119.804 119.950 0.072 0.000 2.333 2103 F HA -0.000 4.527 4.527 0.001 0.000 0.300 2103 F C 1.611 177.532 175.800 0.201 0.000 1.083 2103 F CA 0.417 58.549 58.000 0.221 0.000 1.395 2103 F CB -0.603 38.476 39.000 0.131 0.000 1.056 2103 F HN 0.104 nan 8.300 nan 0.000 0.529 2104 L N -0.437 120.951 121.223 0.274 0.000 2.700 2104 L HA 0.085 4.426 4.340 0.001 0.000 0.234 2104 L C 1.934 178.880 176.870 0.127 0.000 1.156 2104 L CA -0.046 54.899 54.840 0.175 0.000 0.946 2104 L CB -0.714 41.410 42.059 0.108 0.000 1.216 2104 L HN 0.240 nan 8.230 nan 0.000 0.493 2105 C N -1.308 118.077 119.300 0.142 0.000 2.430 2105 C HA -0.009 4.451 4.460 0.001 0.000 0.288 2105 C C 2.157 177.208 174.990 0.102 0.000 1.448 2105 C CA -0.021 59.042 59.018 0.075 0.000 1.784 2105 C CB -0.906 26.835 27.740 0.000 0.000 1.776 2105 C HN 0.461 nan 8.230 nan 0.000 0.547 2106 R N -0.030 120.563 120.500 0.156 0.000 2.397 2106 R HA 0.154 4.495 4.340 0.001 0.000 0.241 2106 R C 0.071 176.408 176.300 0.062 0.000 0.914 2106 R CA 0.018 56.184 56.100 0.109 0.000 1.071 2106 R CB -0.028 30.353 30.300 0.134 0.000 1.116 2106 R HN 0.574 nan 8.270 nan 0.000 0.524 2107 Q N 1.287 121.126 119.800 0.064 0.000 2.402 2107 Q HA 0.085 4.426 4.340 0.001 0.000 0.238 2107 Q C 0.796 176.819 176.000 0.038 0.000 1.126 2107 Q CA 0.246 56.077 55.803 0.046 0.000 0.904 2107 Q CB 0.950 29.720 28.738 0.053 0.000 1.357 2107 Q HN 0.046 nan 8.270 nan 0.000 0.491 2108 T N 1.501 116.073 114.554 0.029 0.000 2.653 2108 T HA -0.190 4.160 4.350 0.001 0.000 0.268 2108 T C 0.909 175.635 174.700 0.044 0.000 1.035 2108 T CA 1.809 63.926 62.100 0.029 0.000 1.154 2108 T CB 0.080 68.956 68.868 0.014 0.000 0.862 2108 T HN 0.482 nan 8.240 nan 0.000 0.441 2109 D N 0.594 121.021 120.400 0.045 0.000 2.178 2109 D HA -0.018 4.622 4.640 0.001 0.000 0.201 2109 D C 2.015 178.343 176.300 0.047 0.000 0.980 2109 D CA 0.471 54.503 54.000 0.053 0.000 0.842 2109 D CB -0.383 40.451 40.800 0.057 0.000 0.948 2109 D HN 0.188 nan 8.370 nan 0.000 0.472 2110 L N 0.546 121.792 121.223 0.037 0.000 2.056 2110 L HA -0.061 4.280 4.340 0.001 0.000 0.207 2110 L C 2.191 179.069 176.870 0.014 0.000 1.078 2110 L CA 1.225 56.076 54.840 0.018 0.000 0.749 2110 L CB -0.474 41.592 42.059 0.011 0.000 0.901 2110 L HN -0.015 nan 8.230 nan 0.000 0.433 2111 L N -1.452 119.786 121.223 0.025 0.000 2.046 2111 L HA -0.231 4.109 4.340 0.001 0.000 0.208 2111 L C 2.452 179.347 176.870 0.042 0.000 1.077 2111 L CA 1.216 56.073 54.840 0.029 0.000 0.747 2111 L CB -0.558 41.523 42.059 0.036 0.000 0.896 2111 L HN 0.267 nan 8.230 nan 0.000 0.432 2112 L N -0.549 120.709 121.223 0.058 0.000 2.093 2112 L HA -0.164 4.177 4.340 0.001 0.000 0.208 2112 L C 2.887 179.784 176.870 0.045 0.000 1.085 2112 L CA 1.034 55.916 54.840 0.071 0.000 0.755 2112 L CB -0.756 41.362 42.059 0.100 0.000 0.904 2112 L HN 0.235 nan 8.230 nan 0.000 0.435 2113 A N 0.187 123.030 122.820 0.038 0.000 1.902 2113 A HA -0.173 4.148 4.320 0.001 0.000 0.217 2113 A C 2.534 180.126 177.584 0.015 0.000 1.181 2113 A CA 1.803 53.857 52.037 0.028 0.000 0.623 2113 A CB -0.655 18.360 19.000 0.024 0.000 0.818 2113 A HN 0.399 nan 8.150 nan 0.000 0.443 2114 A N -0.224 122.602 122.820 0.009 0.000 1.898 2114 A HA 0.209 4.530 4.320 0.001 0.000 0.216 2114 A C 2.508 180.100 177.584 0.014 0.000 1.181 2114 A CA 1.969 54.008 52.037 0.004 0.000 0.620 2114 A CB -1.016 17.983 19.000 -0.001 0.000 0.819 2114 A HN 1.052 nan 8.150 nan 0.000 0.442 2115 A N -0.146 122.686 122.820 0.020 0.000 1.933 2115 A HA -0.177 4.143 4.320 0.001 0.000 0.218 2115 A C 2.110 179.699 177.584 0.007 0.000 1.175 2115 A CA 1.950 53.998 52.037 0.018 0.000 0.628 2115 A CB -0.462 18.553 19.000 0.024 0.000 0.814 2115 A HN 0.541 nan 8.150 nan 0.000 0.444 2116 K N 0.024 120.428 120.400 0.007 0.000 2.280 2116 K HA -0.137 4.184 4.320 0.001 0.000 0.202 2116 K C 1.797 178.399 176.600 0.004 0.000 1.047 2116 K CA 1.715 58.002 56.287 0.000 0.000 0.942 2116 K CB -0.285 32.219 32.500 0.007 0.000 0.739 2116 K HN 0.645 nan 8.250 nan 0.000 0.457 2117 T N -3.493 111.066 114.554 0.009 0.000 3.085 2117 T HA 0.095 4.446 4.350 0.001 0.000 0.263 2117 T C 1.451 176.157 174.700 0.011 0.000 1.127 2117 T CA 0.896 63.002 62.100 0.010 0.000 1.103 2117 T CB -0.045 68.830 68.868 0.011 0.000 0.921 2117 T HN 0.405 nan 8.240 nan 0.000 0.510 2118 G N 1.412 110.218 108.800 0.010 0.000 2.225 2118 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 2118 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 2118 G C 0.414 175.326 174.900 0.021 0.000 0.988 2118 G CA -0.033 45.074 45.100 0.011 0.000 0.625 2118 G HN 0.624 nan 8.290 nan 0.000 0.527 2119 R N 0.883 121.399 120.500 0.026 0.000 2.726 2119 R HA 0.660 5.000 4.340 0.001 0.000 0.272 2119 R C 0.906 177.238 176.300 0.054 0.000 1.097 2119 R CA 0.324 56.447 56.100 0.039 0.000 1.198 2119 R CB -0.137 30.184 30.300 0.036 0.000 1.114 2119 R HN 0.752 nan 8.270 nan 0.000 0.550 2120 A N 0.744 123.612 122.820 0.081 0.000 2.371 2120 A HA 0.426 4.747 4.320 0.001 0.000 0.257 2120 A C -0.330 177.329 177.584 0.124 0.000 1.089 2120 A CA -0.438 51.677 52.037 0.130 0.000 0.794 2120 A CB 0.634 19.769 19.000 0.225 0.000 1.029 2120 A HN 0.326 nan 8.150 nan 0.000 0.488 2121 V N 2.630 122.631 119.914 0.146 0.000 2.487 2121 V HA 0.356 4.477 4.120 0.001 0.000 0.298 2121 V C -0.028 176.170 176.094 0.172 0.000 1.028 2121 V CA -0.745 61.621 62.300 0.110 0.000 0.860 2121 V CB 1.623 33.483 31.823 0.062 0.000 0.991 2121 V HN 0.972 nan 8.190 nan 0.000 0.427 2122 N N 3.411 122.170 118.700 0.099 0.000 2.479 2122 N HA 0.533 5.274 4.740 0.001 0.000 0.261 2122 N C -1.338 174.165 175.510 -0.011 0.000 0.979 2122 N CA -0.415 52.682 53.050 0.077 0.000 0.930 2122 N CB 1.760 40.221 38.487 -0.043 0.000 1.172 2122 N HN 0.454 nan 8.380 nan 0.000 0.499 2123 V N 4.074 123.986 119.914 -0.005 0.000 2.350 2123 V HA 0.238 4.359 4.120 0.001 0.000 0.276 2123 V C 0.227 176.253 176.094 -0.114 0.000 1.028 2123 V CA -0.769 61.497 62.300 -0.056 0.000 0.860 2123 V CB 1.035 32.843 31.823 -0.026 0.000 0.990 2123 V HN 0.580 nan 8.190 nan 0.000 0.453 2124 K N 3.986 124.277 120.400 -0.183 0.000 2.383 2124 K HA 0.134 4.455 4.320 0.001 0.000 0.286 2124 K C 0.157 176.623 176.600 -0.224 0.000 1.051 2124 K CA -0.082 56.049 56.287 -0.259 0.000 0.974 2124 K CB 0.575 32.867 32.500 -0.347 0.000 0.968 2124 K HN 0.616 nan 8.250 nan 0.000 0.475 2125 K N 1.848 122.114 120.400 -0.223 0.000 2.412 2125 K HA 0.068 4.388 4.320 0.001 0.000 0.284 2125 K C 0.327 176.720 176.600 -0.345 0.000 1.046 2125 K CA -0.083 56.060 56.287 -0.239 0.000 0.999 2125 K CB 0.365 32.744 32.500 -0.202 0.000 0.941 2125 K HN 0.695 nan 8.250 nan 0.000 0.474 2126 G N 3.232 111.733 108.800 -0.498 0.000 2.484 2126 G HA2 -0.098 3.862 3.960 0.001 0.000 0.235 2126 G HA3 -0.098 3.862 3.960 0.001 0.000 0.235 2126 G C 0.190 174.632 174.900 -0.763 0.000 1.282 2126 G CA -0.413 44.172 45.100 -0.857 0.000 0.857 2126 G HN 0.806 nan 8.290 nan 0.000 0.571 2127 Q N 0.648 120.178 119.800 -0.450 0.000 2.439 2127 Q HA -0.042 4.299 4.340 0.001 0.000 0.211 2127 Q C 1.633 177.563 176.000 -0.116 0.000 0.978 2127 Q CA 1.308 57.008 55.803 -0.171 0.000 0.897 2127 Q CB -0.174 28.601 28.738 0.062 0.000 0.956 2127 Q HN 0.820 nan 8.270 nan 0.000 0.483 2128 F N -2.930 117.037 119.950 0.028 0.000 2.721 2128 F HA 0.348 4.876 4.527 0.001 0.000 0.301 2128 F C 0.228 176.009 175.800 -0.031 0.000 1.096 2128 F CA -0.843 57.160 58.000 0.005 0.000 1.308 2128 F CB -0.003 39.005 39.000 0.015 0.000 1.086 2128 F HN -0.135 nan 8.300 nan 0.000 0.587 2129 L N 1.901 122.931 121.223 -0.322 0.000 2.350 2129 L HA 0.692 5.032 4.340 0.001 0.000 0.275 2129 L C 0.325 177.043 176.870 -0.253 0.000 1.099 2129 L CA -1.031 53.685 54.840 -0.206 0.000 0.808 2129 L CB 1.034 42.903 42.059 -0.316 0.000 1.149 2129 L HN 0.236 nan 8.230 nan 0.000 0.442 2130 A N 5.582 128.215 122.820 -0.313 0.000 2.302 2130 A HA 0.567 4.888 4.320 0.001 0.000 0.285 2130 A C -1.836 175.311 177.584 -0.729 0.000 1.105 2130 A CA -1.118 50.520 52.037 -0.664 0.000 0.816 2130 A CB -0.004 18.448 19.000 -0.913 0.000 1.067 2130 A HN 0.730 nan 8.150 nan 0.000 0.489 2131 P HA -0.174 nan 4.420 nan 0.000 0.215 2131 P C 0.963 178.234 177.300 -0.049 0.000 1.157 2131 P CA 2.094 64.972 63.100 -0.370 0.000 0.874 2131 P CB -0.135 31.400 31.700 -0.275 0.000 0.790 2132 W N -0.456 120.984 121.300 0.234 0.000 2.525 2132 W HA -0.007 4.654 4.660 0.001 0.000 0.259 2132 W C 0.887 177.459 176.519 0.089 0.000 1.253 2132 W CA 0.575 58.111 57.345 0.320 0.000 1.262 2132 W CB -1.808 27.787 29.460 0.225 0.000 1.122 2132 W HN -0.102 nan 8.180 nan 0.000 0.607 2133 D N 0.825 121.216 120.400 -0.014 0.000 2.363 2133 D HA -0.096 4.545 4.640 0.001 0.000 0.226 2133 D C 2.023 178.275 176.300 -0.080 0.000 1.020 2133 D CA 1.757 55.743 54.000 -0.022 0.000 0.892 2133 D CB -0.320 40.453 40.800 -0.044 0.000 0.900 2133 D HN 0.387 nan 8.370 nan 0.000 0.531 2134 T N -2.141 112.386 114.554 -0.045 0.000 3.088 2134 T HA -0.018 4.332 4.350 0.001 0.000 0.259 2134 T C 1.721 176.234 174.700 -0.312 0.000 1.122 2134 T CA 0.297 62.370 62.100 -0.045 0.000 1.095 2134 T CB 0.275 69.237 68.868 0.158 0.000 0.930 2134 T HN 0.036 nan 8.240 nan 0.000 0.508 2135 K N 1.681 121.616 120.400 -0.774 0.000 2.032 2135 K HA -0.151 4.170 4.320 0.001 0.000 0.209 2135 K C 2.076 178.328 176.600 -0.580 0.000 1.048 2135 K CA 1.789 57.262 56.287 -1.356 0.000 0.927 2135 K CB -0.366 31.191 32.500 -1.571 0.000 0.712 2135 K HN 0.509 nan 8.250 nan 0.000 0.441 2136 N N -0.217 118.273 118.700 -0.351 0.000 2.244 2136 N HA -0.133 4.607 4.740 0.001 0.000 0.183 2136 N C 1.702 177.131 175.510 -0.134 0.000 1.016 2136 N CA 0.879 53.812 53.050 -0.195 0.000 0.866 2136 N CB 0.119 38.530 38.487 -0.127 0.000 0.980 2136 N HN -0.025 nan 8.380 nan 0.000 0.430 2137 V N 0.777 120.617 119.914 -0.123 0.000 2.295 2137 V HA -0.196 3.925 4.120 0.001 0.000 0.246 2137 V C 2.255 178.322 176.094 -0.045 0.000 1.049 2137 V CA 1.339 63.604 62.300 -0.059 0.000 1.024 2137 V CB -0.421 31.379 31.823 -0.038 0.000 0.648 2137 V HN 0.138 nan 8.190 nan 0.000 0.447 2138 V N 0.008 119.878 119.914 -0.073 0.000 2.343 2138 V HA -0.319 3.801 4.120 0.001 0.000 0.247 2138 V C 2.466 178.550 176.094 -0.016 0.000 1.051 2138 V CA 2.392 64.677 62.300 -0.024 0.000 1.036 2138 V CB -0.651 31.167 31.823 -0.008 0.000 0.654 2138 V HN 0.699 nan 8.190 nan 0.000 0.451 2139 E N 0.253 120.418 120.200 -0.057 0.000 2.118 2139 E HA -0.280 4.070 4.350 0.001 0.000 0.195 2139 E C 2.252 178.877 176.600 0.042 0.000 0.992 2139 E CA 1.538 57.928 56.400 -0.017 0.000 0.804 2139 E CB -0.060 29.601 29.700 -0.065 0.000 0.741 2139 E HN 0.592 nan 8.360 nan 0.000 0.458 2140 K N 0.152 120.564 120.400 0.019 0.000 2.026 2140 K HA -0.137 4.183 4.320 0.001 0.000 0.208 2140 K C 2.321 179.000 176.600 0.132 0.000 1.048 2140 K CA 1.397 57.724 56.287 0.067 0.000 0.929 2140 K CB -0.164 32.352 32.500 0.027 0.000 0.713 2140 K HN 0.218 nan 8.250 nan 0.000 0.439 2141 L N 1.132 122.401 121.223 0.077 0.000 2.046 2141 L HA -0.205 4.135 4.340 0.001 0.000 0.208 2141 L C 2.355 179.267 176.870 0.070 0.000 1.077 2141 L CA 1.375 56.256 54.840 0.068 0.000 0.747 2141 L CB -0.349 41.736 42.059 0.042 0.000 0.896 2141 L HN 0.156 nan 8.230 nan 0.000 0.432 2142 K N -0.449 119.996 120.400 0.074 0.000 2.057 2142 K HA -0.209 4.111 4.320 0.001 0.000 0.207 2142 K C 2.087 178.734 176.600 0.079 0.000 1.049 2142 K CA 1.539 57.864 56.287 0.062 0.000 0.931 2142 K CB -0.317 32.220 32.500 0.062 0.000 0.714 2142 K HN 0.104 nan 8.250 nan 0.000 0.440 2143 F N 1.304 121.250 119.950 -0.007 0.000 2.202 2143 F HA -0.102 4.425 4.527 0.001 0.000 0.301 2143 F C 1.765 177.565 175.800 -0.001 0.000 1.082 2143 F CA 1.554 59.551 58.000 -0.005 0.000 1.313 2143 F CB -0.289 38.706 39.000 -0.008 0.000 1.024 2143 F HN -0.030 nan 8.300 nan 0.000 0.495 2144 G N -1.093 107.720 108.800 0.022 0.000 2.920 2144 G HA2 0.295 4.255 3.960 0.001 0.000 0.208 2144 G HA3 0.295 4.255 3.960 0.001 0.000 0.208 2144 G C 1.281 176.130 174.900 -0.085 0.000 1.159 2144 G CA 0.288 45.355 45.100 -0.055 0.000 0.784 2144 G HN 0.964 nan 8.290 nan 0.000 0.535 2145 G N -1.421 107.329 108.800 -0.084 0.000 2.157 2145 G HA2 0.126 4.086 3.960 0.001 0.000 0.239 2145 G HA3 0.126 4.086 3.960 0.001 0.000 0.239 2145 G C 0.484 175.369 174.900 -0.024 0.000 0.982 2145 G CA 0.139 45.202 45.100 -0.063 0.000 0.650 2145 G HN 1.287 nan 8.290 nan 0.000 0.527 2146 A N -0.260 122.557 122.820 -0.005 0.000 2.388 2146 A HA 0.750 5.070 4.320 0.001 0.000 0.257 2146 A C 1.098 178.683 177.584 0.001 0.000 1.095 2146 A CA 0.885 52.926 52.037 0.007 0.000 0.791 2146 A CB 0.495 19.506 19.000 0.020 0.000 1.029 2146 A HN 0.357 nan 8.150 nan 0.000 0.489 2147 K N 0.429 120.828 120.400 -0.002 0.000 2.511 2147 K HA 0.118 4.439 4.320 0.001 0.000 0.206 2147 K C 0.038 176.617 176.600 -0.035 0.000 1.333 2147 K CA 0.179 56.458 56.287 -0.012 0.000 0.957 2147 K CB 0.825 33.321 32.500 -0.007 0.000 1.172 2147 K HN 0.790 nan 8.250 nan 0.000 0.547 2148 E N 2.172 122.354 120.200 -0.031 0.000 2.070 2148 E HA 0.299 4.650 4.350 0.001 0.000 0.261 2148 E C -1.217 175.312 176.600 -0.119 0.000 0.926 2148 E CA -0.229 56.117 56.400 -0.090 0.000 0.760 2148 E CB 0.488 30.195 29.700 0.011 0.000 1.133 2148 E HN 0.093 nan 8.360 nan 0.000 0.420 2149 I N 4.229 124.655 120.570 -0.240 0.000 2.433 2149 I HA 0.348 4.518 4.170 0.001 0.000 0.292 2149 I C -0.988 174.932 176.117 -0.328 0.000 1.001 2149 I CA -0.858 60.349 61.300 -0.155 0.000 1.119 2149 I CB 1.091 39.062 38.000 -0.048 0.000 1.289 2149 I HN 0.450 nan 8.210 nan 0.000 0.438 2150 Y N 5.541 125.844 120.300 0.006 0.000 2.499 2150 Y HA 0.668 5.219 4.550 0.001 0.000 0.347 2150 Y C -0.515 175.376 175.900 -0.014 0.000 0.987 2150 Y CA -0.855 57.240 58.100 -0.009 0.000 1.044 2150 Y CB 1.869 40.311 38.460 -0.029 0.000 1.245 2150 Y HN 0.261 nan 8.280 nan 0.000 0.461 2151 L N 2.396 123.705 121.223 0.142 0.000 2.356 2151 L HA 0.569 4.910 4.340 0.001 0.000 0.277 2151 L C -0.750 176.129 176.870 0.014 0.000 0.996 2151 L CA -0.554 54.322 54.840 0.061 0.000 0.822 2151 L CB 2.147 44.253 42.059 0.079 0.000 1.256 2151 L HN 0.648 nan 8.230 nan 0.000 0.413 2152 T N 1.250 115.764 114.554 -0.067 0.000 2.771 2152 T HA 0.222 4.572 4.350 0.001 0.000 0.281 2152 T C -0.316 174.286 174.700 -0.163 0.000 0.982 2152 T CA -0.425 61.595 62.100 -0.133 0.000 0.978 2152 T CB 1.563 70.276 68.868 -0.259 0.000 0.930 2152 T HN 0.401 nan 8.240 nan 0.000 0.447 2153 E N 2.736 122.868 120.200 -0.114 0.000 2.223 2153 E HA 0.257 4.608 4.350 0.001 0.000 0.282 2153 E C 0.464 176.946 176.600 -0.196 0.000 1.046 2153 E CA -0.495 55.839 56.400 -0.110 0.000 0.857 2153 E CB 0.417 30.124 29.700 0.012 0.000 1.055 2153 E HN 0.618 nan 8.360 nan 0.000 0.409 2154 R N 3.077 123.446 120.500 -0.218 0.000 2.615 2154 R HA 0.498 4.838 4.340 0.001 0.000 0.448 2154 R C 0.143 176.349 176.300 -0.156 0.000 1.009 2154 R CA -0.198 55.760 56.100 -0.237 0.000 1.111 2154 R CB 0.091 30.204 30.300 -0.311 0.000 1.461 2154 R HN 0.632 nan 8.270 nan 0.000 0.587 2155 G N 0.008 108.724 108.800 -0.141 0.000 2.663 2155 G HA2 -0.039 3.922 3.960 0.001 0.000 0.686 2155 G HA3 -0.039 3.922 3.960 0.001 0.000 0.686 2155 G C -0.865 173.968 174.900 -0.111 0.000 1.246 2155 G CA -0.455 44.577 45.100 -0.113 0.000 0.795 2155 G HN 0.180 nan 8.290 nan 0.000 0.627 2156 T N 0.986 115.492 114.554 -0.081 0.000 2.893 2156 T HA 0.655 5.005 4.350 0.001 0.000 0.291 2156 T C 0.474 175.198 174.700 0.040 0.000 1.028 2156 T CA -0.042 62.028 62.100 -0.051 0.000 0.995 2156 T CB 1.685 70.508 68.868 -0.076 0.000 1.051 2156 T HN 0.870 nan 8.240 nan 0.000 0.470 2157 T N 3.016 117.612 114.554 0.071 0.000 2.831 2157 T HA 0.150 4.500 4.350 0.001 0.000 0.291 2157 T C -0.725 174.079 174.700 0.173 0.000 0.981 2157 T CA 0.519 62.692 62.100 0.121 0.000 1.174 2157 T CB -0.468 68.472 68.868 0.119 0.000 0.929 2157 T HN 0.419 nan 8.240 nan 0.000 0.532 2158 F N 4.078 124.020 119.950 -0.013 0.000 2.691 2158 F HA 0.526 5.053 4.527 0.001 0.000 0.371 2158 F C 0.698 176.465 175.800 -0.055 0.000 1.159 2158 F CA 0.081 58.059 58.000 -0.036 0.000 1.174 2158 F CB -0.121 38.860 39.000 -0.032 0.000 1.419 2158 F HN 0.915 nan 8.300 nan 0.000 0.514 2159 G N 2.893 111.458 108.800 -0.391 0.000 2.598 2159 G HA2 -0.286 3.674 3.960 0.001 0.000 0.244 2159 G HA3 -0.286 3.674 3.960 0.001 0.000 0.244 2159 G C -1.352 173.380 174.900 -0.280 0.000 1.302 2159 G CA -0.318 44.489 45.100 -0.489 0.000 0.903 2159 G HN 0.509 nan 8.290 nan 0.000 0.575 2160 Y N 1.631 121.893 120.300 -0.063 0.000 2.334 2160 Y HA 0.494 5.045 4.550 0.001 0.000 0.328 2160 Y C 1.412 177.321 175.900 0.015 0.000 1.130 2160 Y CA -0.557 57.535 58.100 -0.014 0.000 1.163 2160 Y CB 1.045 39.495 38.460 -0.017 0.000 1.207 2160 Y HN 0.649 nan 8.280 nan 0.000 0.471 2161 N N 1.891 120.722 118.700 0.219 0.000 2.727 2161 N HA -0.323 4.418 4.740 0.001 0.000 0.249 2161 N C -0.805 174.784 175.510 0.132 0.000 1.048 2161 N CA 1.044 54.181 53.050 0.146 0.000 0.714 2161 N CB -1.076 37.481 38.487 0.116 0.000 0.959 2161 N HN 0.895 nan 8.380 nan 0.000 0.544 2162 N N -0.421 118.365 118.700 0.143 0.000 2.504 2162 N HA 0.522 5.263 4.740 0.001 0.000 0.268 2162 N C -1.557 174.055 175.510 0.170 0.000 1.184 2162 N CA -0.539 52.604 53.050 0.154 0.000 0.875 2162 N CB 1.539 40.141 38.487 0.191 0.000 1.630 2162 N HN -0.014 nan 8.380 nan 0.000 0.486 2163 L N 2.021 123.322 121.223 0.129 0.000 2.370 2163 L HA 0.689 5.030 4.340 0.001 0.000 0.266 2163 L C -0.766 176.108 176.870 0.007 0.000 1.002 2163 L CA -0.995 53.897 54.840 0.085 0.000 0.818 2163 L CB 2.086 44.171 42.059 0.044 0.000 1.325 2163 L HN 0.278 nan 8.230 nan 0.000 0.418 2164 V N 2.951 122.824 119.914 -0.068 0.000 2.769 2164 V HA 0.543 4.663 4.120 0.001 0.000 0.312 2164 V C -0.742 175.234 176.094 -0.196 0.000 1.061 2164 V CA -0.498 61.665 62.300 -0.227 0.000 0.931 2164 V CB 2.533 34.040 31.823 -0.527 0.000 1.010 2164 V HN 0.412 nan 8.190 nan 0.000 0.433 2165 V N 5.334 125.114 119.914 -0.223 0.000 2.333 2165 V HA 0.352 4.473 4.120 0.001 0.000 0.274 2165 V C -0.219 175.635 176.094 -0.400 0.000 1.028 2165 V CA -0.465 61.624 62.300 -0.351 0.000 0.851 2165 V CB 1.303 32.824 31.823 -0.504 0.000 1.000 2165 V HN 0.909 nan 8.190 nan 0.000 0.456 2166 D N 4.068 124.275 120.400 -0.321 0.000 2.393 2166 D HA 0.219 4.859 4.640 0.001 0.000 0.232 2166 D C 0.682 176.845 176.300 -0.228 0.000 1.192 2166 D CA -0.300 53.584 54.000 -0.193 0.000 0.882 2166 D CB 0.631 41.353 40.800 -0.131 0.000 1.038 2166 D HN 0.406 nan 8.370 nan 0.000 0.499 2167 F N 2.106 122.012 119.950 -0.074 0.000 2.641 2167 F HA 0.015 4.542 4.527 0.001 0.000 0.298 2167 F C 2.254 178.019 175.800 -0.058 0.000 1.146 2167 F CA 0.379 58.331 58.000 -0.080 0.000 1.464 2167 F CB 0.069 39.005 39.000 -0.107 0.000 1.101 2167 F HN 0.285 nan 8.300 nan 0.000 0.585 2168 R N -0.178 120.372 120.500 0.084 0.000 2.193 2168 R HA -0.135 4.205 4.340 0.001 0.000 0.229 2168 R C 2.473 178.793 176.300 0.034 0.000 1.110 2168 R CA 1.291 57.433 56.100 0.069 0.000 0.988 2168 R CB -0.519 29.834 30.300 0.088 0.000 0.871 2168 R HN 0.352 nan 8.270 nan 0.000 0.458 2169 S N 0.685 116.373 115.700 -0.022 0.000 2.382 2169 S HA -0.129 4.342 4.470 0.001 0.000 0.228 2169 S C 1.860 176.430 174.600 -0.049 0.000 1.027 2169 S CA 0.787 58.953 58.200 -0.057 0.000 0.991 2169 S CB -0.208 62.920 63.200 -0.120 0.000 0.823 2169 S HN 0.059 nan 8.310 nan 0.000 0.469 2170 L N 2.881 124.087 121.223 -0.028 0.000 1.970 2170 L HA 0.010 4.351 4.340 0.001 0.000 0.212 2170 L C -0.331 176.494 176.870 -0.075 0.000 1.071 2170 L CA 2.054 56.875 54.840 -0.031 0.000 0.751 2170 L CB -1.681 40.387 42.059 0.016 0.000 0.889 2170 L HN 0.274 nan 8.230 nan 0.000 0.432 2171 P HA -0.150 nan 4.420 nan 0.000 0.218 2171 P C 2.029 179.240 177.300 -0.149 0.000 1.149 2171 P CA 1.588 64.634 63.100 -0.090 0.000 0.817 2171 P CB 0.084 31.757 31.700 -0.044 0.000 0.785 2172 I N -0.675 119.823 120.570 -0.120 0.000 2.163 2172 I HA -0.188 3.983 4.170 0.001 0.000 0.240 2172 I C 2.754 178.580 176.117 -0.486 0.000 1.081 2172 I CA 1.493 62.684 61.300 -0.181 0.000 1.353 2172 I CB -0.635 37.395 38.000 0.049 0.000 1.054 2172 I HN -0.167 nan 8.210 nan 0.000 0.407 2173 M N 0.210 119.620 119.600 -0.317 0.000 2.296 2173 M HA -0.173 4.307 4.480 0.001 0.000 0.265 2173 M C 2.127 178.082 176.300 -0.574 0.000 1.064 2173 M CA 1.217 56.285 55.300 -0.387 0.000 1.109 2173 M CB -0.388 32.177 32.600 -0.059 0.000 1.396 2173 M HN 0.006 nan 8.290 nan 0.000 0.430 2174 K N 1.168 121.332 120.400 -0.394 0.000 2.360 2174 K HA -0.140 4.181 4.320 0.001 0.000 0.201 2174 K C 1.627 178.007 176.600 -0.367 0.000 1.046 2174 K CA 1.399 57.511 56.287 -0.292 0.000 0.945 2174 K CB -0.164 32.222 32.500 -0.190 0.000 0.750 2174 K HN 0.445 nan 8.250 nan 0.000 0.464 2175 Q N -1.218 118.196 119.800 -0.643 0.000 2.291 2175 Q HA -0.115 4.225 4.340 0.001 0.000 0.205 2175 Q C 0.459 176.305 176.000 -0.256 0.000 0.970 2175 Q CA 1.522 57.017 55.803 -0.514 0.000 0.876 2175 Q CB -0.052 28.256 28.738 -0.717 0.000 0.935 2175 Q HN 0.643 nan 8.270 nan 0.000 0.455 2176 W N -2.158 119.146 121.300 0.006 0.000 2.284 2176 W HA 0.731 5.391 4.660 0.001 0.000 0.334 2176 W C -0.285 176.219 176.519 -0.024 0.000 0.917 2176 W CA -0.367 56.977 57.345 -0.003 0.000 1.621 2176 W CB 0.178 29.643 29.460 0.009 0.000 1.129 2176 W HN -0.082 nan 8.180 nan 0.000 0.528 2177 A N 0.604 123.462 122.820 0.063 0.000 2.567 2177 A HA 0.547 4.868 4.320 0.001 0.000 0.291 2177 A C -1.122 176.430 177.584 -0.054 0.000 1.048 2177 A CA -1.260 50.794 52.037 0.029 0.000 0.661 2177 A CB 0.815 19.888 19.000 0.123 0.000 1.288 2177 A HN 0.045 nan 8.150 nan 0.000 0.424 2178 K N 0.456 120.790 120.400 -0.110 0.000 2.270 2178 K HA 0.507 4.828 4.320 0.001 0.000 0.276 2178 K C -0.761 175.860 176.600 0.033 0.000 1.023 2178 K CA -0.239 56.005 56.287 -0.072 0.000 0.955 2178 K CB 1.226 33.620 32.500 -0.176 0.000 0.975 2178 K HN 0.389 nan 8.250 nan 0.000 0.471 2179 V N 4.768 124.706 119.914 0.039 0.000 2.459 2179 V HA 0.336 4.457 4.120 0.001 0.000 0.295 2179 V C -0.166 175.967 176.094 0.066 0.000 1.029 2179 V CA -0.898 61.430 62.300 0.047 0.000 0.874 2179 V CB 1.327 33.150 31.823 -0.000 0.000 0.985 2179 V HN 0.578 nan 8.190 nan 0.000 0.438 2180 I N 4.261 124.867 120.570 0.059 0.000 2.474 2180 I HA 0.378 4.548 4.170 0.001 0.000 0.294 2180 I C -0.764 175.392 176.117 0.066 0.000 1.005 2180 I CA -0.875 60.442 61.300 0.028 0.000 1.113 2180 I CB 1.704 39.683 38.000 -0.035 0.000 1.289 2180 I HN 0.685 nan 8.210 nan 0.000 0.436 2181 Y N 5.004 125.305 120.300 0.001 0.000 2.335 2181 Y HA 0.308 4.858 4.550 0.001 0.000 0.339 2181 Y C 0.060 175.993 175.900 0.054 0.000 0.987 2181 Y CA -0.805 57.308 58.100 0.022 0.000 1.140 2181 Y CB 0.776 39.296 38.460 0.100 0.000 1.173 2181 Y HN 0.505 nan 8.280 nan 0.000 0.486 2182 D N 5.262 125.247 120.400 -0.692 0.000 2.374 2182 D HA 0.204 4.845 4.640 0.001 0.000 0.240 2182 D C 0.566 176.372 176.300 -0.824 0.000 1.229 2182 D CA 0.386 54.069 54.000 -0.528 0.000 0.895 2182 D CB 1.266 41.752 40.800 -0.523 0.000 1.046 2182 D HN 0.824 nan 8.370 nan 0.000 0.498 2183 A N 2.929 125.475 122.820 -0.457 0.000 2.119 2183 A HA -0.083 4.238 4.320 0.001 0.000 0.216 2183 A C 1.899 179.493 177.584 0.017 0.000 1.152 2183 A CA 1.513 53.440 52.037 -0.184 0.000 0.708 2183 A CB -0.146 18.953 19.000 0.165 0.000 0.805 2183 A HN 0.613 nan 8.150 nan 0.000 0.460 2184 T N -4.386 110.206 114.554 0.064 0.000 3.033 2184 T HA 0.048 4.398 4.350 0.001 0.000 0.248 2184 T C 1.617 176.308 174.700 -0.016 0.000 1.040 2184 T CA 1.165 63.300 62.100 0.057 0.000 1.133 2184 T CB -0.448 68.461 68.868 0.069 0.000 0.895 2184 T HN 0.486 nan 8.240 nan 0.000 0.465 2185 H N 1.113 120.160 119.070 -0.037 0.000 2.535 2185 H HA 0.388 4.945 4.556 0.001 0.000 0.273 2185 H C 2.350 177.631 175.328 -0.079 0.000 0.983 2185 H CA 0.844 56.850 56.048 -0.070 0.000 1.238 2185 H CB 0.039 29.713 29.762 -0.147 0.000 1.412 2185 H HN 0.294 nan 8.280 nan 0.000 0.562 2186 S N -0.009 115.692 115.700 0.001 0.000 2.447 2186 S HA -0.082 4.389 4.470 0.001 0.000 0.233 2186 S C 1.902 176.533 174.600 0.051 0.000 1.006 2186 S CA 1.079 59.277 58.200 -0.003 0.000 0.957 2186 S CB -0.029 63.166 63.200 -0.009 0.000 0.773 2186 S HN 0.450 nan 8.310 nan 0.000 0.507 2187 V N -1.132 118.829 119.914 0.078 0.000 3.621 2187 V HA 0.296 4.416 4.120 0.001 0.000 0.285 2187 V C 0.262 176.411 176.094 0.092 0.000 1.346 2187 V CA -0.309 62.061 62.300 0.117 0.000 1.104 2187 V CB -0.604 31.343 31.823 0.205 0.000 0.913 2187 V HN 0.209 nan 8.190 nan 0.000 0.432 2188 Q N 1.124 120.950 119.800 0.044 0.000 2.340 2188 Q HA 0.587 4.928 4.340 0.001 0.000 0.249 2188 Q C -0.792 175.243 176.000 0.057 0.000 0.957 2188 Q CA -0.138 55.681 55.803 0.027 0.000 0.882 2188 Q CB 1.735 30.456 28.738 -0.029 0.000 1.235 2188 Q HN 0.518 nan 8.270 nan 0.000 0.439 2189 L N 4.353 125.615 121.223 0.064 0.000 2.277 2189 L HA 0.385 4.725 4.340 0.001 0.000 0.284 2189 L C -2.153 174.765 176.870 0.081 0.000 1.028 2189 L CA -2.264 52.624 54.840 0.080 0.000 0.835 2189 L CB 0.726 42.835 42.059 0.083 0.000 1.215 2189 L HN 0.351 nan 8.230 nan 0.000 0.425 2190 P HA 0.049 nan 4.420 nan 0.000 0.261 2190 P C 0.582 177.940 177.300 0.096 0.000 1.173 2190 P CA 0.748 63.917 63.100 0.114 0.000 0.760 2190 P CB 0.534 32.322 31.700 0.147 0.000 0.783 2200 M N 1.190 120.893 119.600 0.170 0.000 2.061 2200 M HA 0.463 4.944 4.480 0.001 0.000 0.346 2200 M C 1.389 177.736 176.300 0.077 0.000 1.112 2200 M CA -0.507 54.874 55.300 0.136 0.000 1.021 2200 M CB 1.734 34.490 32.600 0.260 0.000 1.530 2200 M HN 0.656 nan 8.290 nan 0.000 0.437 2201 R N 2.400 122.899 120.500 -0.002 0.000 2.152 2201 R HA -0.161 4.180 4.340 0.001 0.000 0.232 2201 R C 1.487 177.759 176.300 -0.048 0.000 1.117 2201 R CA 1.897 57.994 56.100 -0.005 0.000 0.981 2201 R CB 0.110 30.398 30.300 -0.020 0.000 0.870 2201 R HN 0.857 nan 8.270 nan 0.000 0.451 2202 E N -0.691 119.386 120.200 -0.204 0.000 2.333 2202 E HA -0.182 4.168 4.350 0.001 0.000 0.198 2202 E C 0.637 177.028 176.600 -0.349 0.000 1.007 2202 E CA 0.862 57.062 56.400 -0.333 0.000 0.845 2202 E CB -0.120 29.252 29.700 -0.547 0.000 0.766 2202 E HN 0.385 nan 8.360 nan 0.000 0.507 2203 F N 0.599 120.603 119.950 0.090 0.000 2.721 2203 F HA 0.322 4.849 4.527 0.001 0.000 0.301 2203 F C 1.802 177.694 175.800 0.154 0.000 1.096 2203 F CA -0.516 57.548 58.000 0.106 0.000 1.308 2203 F CB -0.030 39.025 39.000 0.092 0.000 1.086 2203 F HN -0.059 nan 8.300 nan 0.000 0.587 2204 I N -0.405 120.333 120.570 0.280 0.000 2.099 2204 I HA -0.374 3.797 4.170 0.001 0.000 0.239 2204 I C 2.542 178.872 176.117 0.356 0.000 1.066 2204 I CA 1.903 63.368 61.300 0.276 0.000 1.324 2204 I CB -0.552 37.550 38.000 0.171 0.000 1.037 2204 I HN 0.137 nan 8.210 nan 0.000 0.401 2205 F N 1.915 121.938 119.950 0.120 0.000 2.102 2205 F HA -0.156 4.371 4.527 0.001 0.000 0.298 2205 F C -0.337 175.523 175.800 0.101 0.000 1.105 2205 F CA 1.180 59.239 58.000 0.097 0.000 1.239 2205 F CB -1.026 38.007 39.000 0.054 0.000 0.991 2205 F HN 0.018 nan 8.300 nan 0.000 0.474 2206 P HA -0.214 nan 4.420 nan 0.000 0.215 2206 P C 1.704 179.040 177.300 0.060 0.000 1.157 2206 P CA 1.659 64.779 63.100 0.034 0.000 0.874 2206 P CB -0.100 31.677 31.700 0.130 0.000 0.790 2207 L N -1.679 119.661 121.223 0.195 0.000 2.240 2207 L HA -0.056 4.285 4.340 0.001 0.000 0.211 2207 L C 2.418 179.370 176.870 0.135 0.000 1.106 2207 L CA 0.862 55.825 54.840 0.205 0.000 0.793 2207 L CB -0.583 41.716 42.059 0.400 0.000 0.927 2207 L HN -0.026 nan 8.230 nan 0.000 0.446 2208 I N -0.068 120.674 120.570 0.286 0.000 2.353 2208 I HA -0.246 3.924 4.170 0.001 0.000 0.248 2208 I C 2.787 178.977 176.117 0.123 0.000 1.119 2208 I CA 1.022 62.508 61.300 0.310 0.000 1.417 2208 I CB -0.008 38.253 38.000 0.435 0.000 1.078 2208 I HN 0.212 nan 8.210 nan 0.000 0.421 2209 R N 0.614 121.152 120.500 0.063 0.000 2.081 2209 R HA -0.151 4.189 4.340 0.001 0.000 0.235 2209 R C 2.347 178.559 176.300 -0.146 0.000 1.131 2209 R CA 1.444 57.513 56.100 -0.052 0.000 0.960 2209 R CB -0.523 29.670 30.300 -0.178 0.000 0.856 2209 R HN 0.421 nan 8.270 nan 0.000 0.436 2210 A N 1.468 124.130 122.820 -0.264 0.000 1.902 2210 A HA -0.133 4.188 4.320 0.001 0.000 0.217 2210 A C 2.420 179.682 177.584 -0.537 0.000 1.181 2210 A CA 1.726 53.445 52.037 -0.530 0.000 0.623 2210 A CB -0.656 17.781 19.000 -0.938 0.000 0.818 2210 A HN 0.395 nan 8.150 nan 0.000 0.443 2211 A N -0.061 122.528 122.820 -0.385 0.000 1.908 2211 A HA -0.069 4.251 4.320 0.001 0.000 0.218 2211 A C 2.329 179.883 177.584 -0.049 0.000 1.181 2211 A CA 2.516 54.456 52.037 -0.162 0.000 0.627 2211 A CB -1.273 17.558 19.000 -0.283 0.000 0.818 2211 A HN 1.187 nan 8.150 nan 0.000 0.445 2212 V N -2.866 117.047 119.914 -0.001 0.000 2.719 2212 V HA 0.114 4.235 4.120 0.001 0.000 0.252 2212 V C 2.459 178.614 176.094 0.101 0.000 1.065 2212 V CA 1.530 63.867 62.300 0.062 0.000 1.086 2212 V CB -1.256 30.590 31.823 0.037 0.000 0.700 2212 V HN 0.496 nan 8.190 nan 0.000 0.467 2213 A N 0.510 123.336 122.820 0.012 0.000 1.930 2213 A HA -0.019 4.302 4.320 0.001 0.000 0.217 2213 A C 2.337 179.982 177.584 0.101 0.000 1.175 2213 A CA 1.997 54.063 52.037 0.049 0.000 0.627 2213 A CB -0.694 18.261 19.000 -0.076 0.000 0.815 2213 A HN 0.429 nan 8.150 nan 0.000 0.443 2214 V N -0.893 118.996 119.914 -0.042 0.000 2.323 2214 V HA 0.267 4.387 4.120 0.001 0.000 0.244 2214 V C 1.332 177.329 176.094 -0.162 0.000 1.041 2214 V CA 1.398 63.664 62.300 -0.055 0.000 1.025 2214 V CB -1.168 30.611 31.823 -0.073 0.000 0.656 2214 V HN 1.247 nan 8.190 nan 0.000 0.451 2215 G N -0.313 108.290 108.800 -0.328 0.000 3.305 2215 G HA2 0.109 4.069 3.960 0.001 0.000 0.649 2215 G HA3 0.109 4.069 3.960 0.001 0.000 0.649 2215 G C -0.763 173.904 174.900 -0.389 0.000 1.255 2215 G CA -0.630 43.930 45.100 -0.900 0.000 1.137 2215 G HN 0.992 nan 8.290 nan 0.000 0.535 2216 C N 0.313 119.503 119.300 -0.184 0.000 3.285 2216 C HA 0.893 5.353 4.460 0.001 0.000 0.320 2216 C C 0.543 175.609 174.990 0.127 0.000 1.411 2216 C CA -0.499 58.524 59.018 0.009 0.000 1.429 2216 C CB 1.916 29.725 27.740 0.116 0.000 1.812 2216 C HN 0.617 nan 8.230 nan 0.000 0.454 2217 D N 0.246 120.688 120.400 0.070 0.000 2.360 2217 D HA 0.403 5.043 4.640 0.001 0.000 0.210 2217 D C 0.750 176.872 176.300 -0.298 0.000 1.047 2217 D CA 1.244 55.269 54.000 0.040 0.000 0.854 2217 D CB 1.015 41.847 40.800 0.053 0.000 0.936 2217 D HN 1.100 nan 8.370 nan 0.000 0.514 2218 G N -0.357 108.178 108.800 -0.442 0.000 2.368 2218 G HA2 0.388 4.348 3.960 0.001 0.000 0.293 2218 G HA3 0.388 4.348 3.960 0.001 0.000 0.293 2218 G C -1.809 172.870 174.900 -0.369 0.000 1.467 2218 G CA -0.556 43.967 45.100 -0.961 0.000 0.804 2218 G HN -0.058 nan 8.290 nan 0.000 0.535 2219 V N 0.138 119.868 119.914 -0.307 0.000 2.823 2219 V HA 0.756 4.877 4.120 0.001 0.000 0.312 2219 V C -1.242 174.853 176.094 0.002 0.000 1.072 2219 V CA -0.736 61.580 62.300 0.027 0.000 0.937 2219 V CB 1.976 33.920 31.823 0.202 0.000 1.013 2219 V HN 0.856 nan 8.190 nan 0.000 0.430 2220 F N 4.875 124.749 119.950 -0.127 0.000 2.467 2220 F HA 0.832 5.359 4.527 0.001 0.000 0.336 2220 F C -0.506 175.228 175.800 -0.110 0.000 1.123 2220 F CA -0.692 57.220 58.000 -0.148 0.000 0.964 2220 F CB 1.457 40.346 39.000 -0.184 0.000 1.136 2220 F HN 0.397 nan 8.300 nan 0.000 0.447 2221 M N 5.603 124.958 119.600 -0.408 0.000 2.326 2221 M HA 0.304 4.784 4.480 0.001 0.000 0.292 2221 M C -1.168 174.900 176.300 -0.386 0.000 1.081 2221 M CA -0.561 54.595 55.300 -0.239 0.000 0.919 2221 M CB 2.626 35.155 32.600 -0.118 0.000 1.634 2221 M HN 0.515 nan 8.290 nan 0.000 0.451 2222 E N 1.726 121.806 120.200 -0.199 0.000 2.229 2222 E HA 0.362 4.713 4.350 0.001 0.000 0.283 2222 E C -0.617 175.925 176.600 -0.097 0.000 1.030 2222 E CA -0.219 56.084 56.400 -0.161 0.000 0.836 2222 E CB 1.882 31.576 29.700 -0.010 0.000 1.068 2222 E HN 0.441 nan 8.360 nan 0.000 0.401 2223 T N 2.530 117.023 114.554 -0.102 0.000 2.893 2223 T HA 0.251 4.601 4.350 0.001 0.000 0.293 2223 T C -1.552 173.164 174.700 0.027 0.000 1.027 2223 T CA -0.631 61.445 62.100 -0.041 0.000 0.988 2223 T CB 1.102 69.928 68.868 -0.071 0.000 1.043 2223 T HN 0.445 nan 8.240 nan 0.000 0.461 2224 H N 3.851 122.892 119.070 -0.047 0.000 2.954 2224 H HA 0.354 4.911 4.556 0.001 0.000 0.361 2224 H C -2.491 172.825 175.328 -0.019 0.000 1.122 2224 H CA -1.712 54.321 56.048 -0.025 0.000 1.217 2224 H CB 2.669 32.419 29.762 -0.020 0.000 1.776 2224 H HN 0.321 nan 8.280 nan 0.000 0.533 2225 P HA -0.115 nan 4.420 nan 0.000 0.217 2225 P C -0.611 176.807 177.300 0.198 0.000 1.151 2225 P CA 1.556 64.700 63.100 0.072 0.000 0.849 2225 P CB 0.397 32.075 31.700 -0.036 0.000 0.787 2226 E N -2.618 117.860 120.200 0.464 0.000 3.117 2226 E HA 0.145 4.496 4.350 0.001 0.000 0.262 2226 E C -2.204 174.352 176.600 -0.073 0.000 1.202 2226 E CA -1.527 54.976 56.400 0.172 0.000 0.853 2226 E CB 1.029 30.799 29.700 0.118 0.000 1.426 2226 E HN 0.082 nan 8.360 nan 0.000 0.387 2227 P HA -0.310 nan 4.420 nan 0.000 0.218 2227 P C 1.185 178.345 177.300 -0.233 0.000 1.152 2227 P CA 1.536 64.494 63.100 -0.236 0.000 0.857 2227 P CB 0.166 31.816 31.700 -0.085 0.000 0.787 2228 E N 0.294 120.412 120.200 -0.136 0.000 2.209 2228 E HA -0.205 4.145 4.350 0.001 0.000 0.196 2228 E C 1.274 177.801 176.600 -0.122 0.000 0.993 2228 E CA 1.202 57.542 56.400 -0.101 0.000 0.819 2228 E CB -0.690 28.976 29.700 -0.057 0.000 0.745 2228 E HN 0.303 nan 8.360 nan 0.000 0.477 2229 K N 0.517 120.816 120.400 -0.168 0.000 2.358 2229 K HA 0.303 4.623 4.320 0.001 0.000 0.197 2229 K C 0.367 176.831 176.600 -0.226 0.000 1.025 2229 K CA 0.122 56.323 56.287 -0.145 0.000 1.104 2229 K CB 0.832 33.294 32.500 -0.063 0.000 0.855 2229 K HN 0.118 nan 8.250 nan 0.000 0.531 2230 A N 1.209 123.784 122.820 -0.409 0.000 2.520 2230 A HA 0.057 4.378 4.320 0.001 0.000 0.235 2230 A C 0.894 178.371 177.584 -0.179 0.000 1.065 2230 A CA 0.054 51.855 52.037 -0.394 0.000 0.764 2230 A CB 0.083 18.825 19.000 -0.430 0.000 1.002 2230 A HN 0.299 nan 8.150 nan 0.000 0.502 2231 L N 1.159 122.292 121.223 -0.150 0.000 2.591 2231 L HA 0.161 4.501 4.340 0.001 0.000 0.228 2231 L C 0.941 177.835 176.870 0.040 0.000 1.133 2231 L CA 0.558 55.303 54.840 -0.159 0.000 0.880 2231 L CB -0.186 41.516 42.059 -0.595 0.000 1.033 2231 L HN 0.645 nan 8.230 nan 0.000 0.450 2232 S N -0.762 114.969 115.700 0.051 0.000 2.537 2232 S HA 0.252 4.723 4.470 0.001 0.000 0.270 2232 S C -1.032 173.584 174.600 0.026 0.000 1.142 2232 S CA -0.712 57.546 58.200 0.096 0.000 0.870 2232 S CB 1.046 64.357 63.200 0.186 0.000 1.112 2232 S HN 0.275 nan 8.310 nan 0.000 0.466 2233 D N 1.812 122.215 120.400 0.006 0.000 2.704 2233 D HA -0.183 4.457 4.640 0.001 0.000 0.232 2233 D C 1.013 177.276 176.300 -0.062 0.000 1.183 2233 D CA 0.968 54.938 54.000 -0.049 0.000 0.647 2233 D CB -1.094 39.649 40.800 -0.095 0.000 1.013 2233 D HN 0.661 nan 8.370 nan 0.000 0.415 2234 A N -0.336 122.447 122.820 -0.061 0.000 2.014 2234 A HA -0.072 4.248 4.320 0.001 0.000 0.218 2234 A C 2.308 179.851 177.584 -0.068 0.000 1.163 2234 A CA 1.388 53.373 52.037 -0.088 0.000 0.652 2234 A CB 0.142 19.091 19.000 -0.084 0.000 0.808 2234 A HN 0.302 nan 8.150 nan 0.000 0.449 2235 S N -0.738 114.933 115.700 -0.048 0.000 2.496 2235 S HA -0.043 4.428 4.470 0.001 0.000 0.224 2235 S C 1.748 176.328 174.600 -0.033 0.000 0.996 2235 S CA 1.478 59.657 58.200 -0.034 0.000 0.927 2235 S CB -0.084 63.106 63.200 -0.016 0.000 0.774 2235 S HN 0.882 nan 8.310 nan 0.000 0.524 2236 T N -1.616 112.907 114.554 -0.052 0.000 2.975 2236 T HA 0.249 4.600 4.350 0.001 0.000 0.257 2236 T C 0.383 175.055 174.700 -0.047 0.000 1.003 2236 T CA -0.306 61.765 62.100 -0.049 0.000 0.932 2236 T CB 0.001 68.819 68.868 -0.085 0.000 1.087 2236 T HN 0.111 nan 8.240 nan 0.000 0.512 2237 Q N 1.337 121.107 119.800 -0.051 0.000 2.311 2237 Q HA 0.323 4.664 4.340 0.001 0.000 0.272 2237 Q C -0.753 175.236 176.000 -0.018 0.000 1.012 2237 Q CA -0.387 55.398 55.803 -0.029 0.000 0.891 2237 Q CB 0.965 29.694 28.738 -0.015 0.000 1.201 2237 Q HN 0.323 nan 8.270 nan 0.000 0.391 2238 L N 6.118 127.330 121.223 -0.017 0.000 2.367 2238 L HA 0.233 4.573 4.340 0.001 0.000 0.275 2238 L C -2.328 174.537 176.870 -0.008 0.000 1.129 2238 L CA -1.426 53.401 54.840 -0.022 0.000 0.839 2238 L CB 0.640 42.675 42.059 -0.040 0.000 1.133 2238 L HN 0.395 nan 8.230 nan 0.000 0.453 2239 P HA -0.000 nan 4.420 nan 0.000 0.267 2239 P C 0.981 178.278 177.300 -0.005 0.000 1.209 2239 P CA 0.083 63.187 63.100 0.007 0.000 0.763 2239 P CB 0.592 32.290 31.700 -0.004 0.000 0.816 2240 L N 2.970 124.197 121.223 0.007 0.000 2.034 2240 L HA -0.296 4.045 4.340 0.001 0.000 0.217 2240 L C 2.114 178.974 176.870 -0.016 0.000 1.077 2240 L CA 2.611 57.444 54.840 -0.011 0.000 0.769 2240 L CB -0.724 41.326 42.059 -0.015 0.000 0.890 2240 L HN 0.456 nan 8.230 nan 0.000 0.435 2241 S N -1.547 114.146 115.700 -0.011 0.000 2.469 2241 S HA -0.238 4.232 4.470 0.001 0.000 0.238 2241 S C 1.589 176.178 174.600 -0.019 0.000 0.998 2241 S CA 1.007 59.200 58.200 -0.011 0.000 0.957 2241 S CB -0.226 62.971 63.200 -0.006 0.000 0.764 2241 S HN 0.576 nan 8.310 nan 0.000 0.514 2242 Q N -0.401 119.377 119.800 -0.036 0.000 2.356 2242 Q HA 0.320 4.661 4.340 0.001 0.000 0.205 2242 Q C 1.696 177.639 176.000 -0.095 0.000 0.901 2242 Q CA -0.062 55.699 55.803 -0.070 0.000 0.938 2242 Q CB -0.043 28.641 28.738 -0.090 0.000 1.081 2242 Q HN 0.444 nan 8.270 nan 0.000 0.517 2243 L N 1.487 122.675 121.223 -0.059 0.000 2.046 2243 L HA -0.200 4.141 4.340 0.001 0.000 0.208 2243 L C 2.149 179.003 176.870 -0.026 0.000 1.077 2243 L CA 1.958 56.767 54.840 -0.050 0.000 0.747 2243 L CB -0.358 41.691 42.059 -0.016 0.000 0.896 2243 L HN 0.211 nan 8.230 nan 0.000 0.432 2244 E N -0.973 119.245 120.200 0.029 0.000 2.058 2244 E HA -0.206 4.144 4.350 0.001 0.000 0.194 2244 E C 2.075 178.714 176.600 0.064 0.000 0.997 2244 E CA 1.180 57.649 56.400 0.114 0.000 0.801 2244 E CB -0.468 29.330 29.700 0.163 0.000 0.746 2244 E HN 0.611 nan 8.360 nan 0.000 0.450 2245 G N 1.288 110.092 108.800 0.007 0.000 2.440 2245 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 2245 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 2245 G C 1.607 176.452 174.900 -0.091 0.000 1.154 2245 G CA 0.896 45.988 45.100 -0.014 0.000 0.767 2245 G HN 0.261 nan 8.290 nan 0.000 0.552 2246 I N 0.343 120.770 120.570 -0.238 0.000 2.315 2246 I HA -0.081 4.089 4.170 0.001 0.000 0.248 2246 I C 2.641 178.684 176.117 -0.123 0.000 1.117 2246 I CA 0.647 61.736 61.300 -0.351 0.000 1.404 2246 I CB -0.174 37.547 38.000 -0.465 0.000 1.071 2246 I HN 0.160 nan 8.210 nan 0.000 0.419 2247 I N 0.656 121.137 120.570 -0.148 0.000 2.179 2247 I HA -0.280 3.890 4.170 0.001 0.000 0.242 2247 I C 2.634 178.589 176.117 -0.270 0.000 1.088 2247 I CA 1.316 62.471 61.300 -0.241 0.000 1.357 2247 I CB -0.292 37.452 38.000 -0.426 0.000 1.051 2247 I HN 0.211 nan 8.210 nan 0.000 0.409 2248 E N 1.580 121.673 120.200 -0.177 0.000 2.085 2248 E HA -0.224 4.127 4.350 0.001 0.000 0.194 2248 E C 2.054 178.677 176.600 0.038 0.000 0.994 2248 E CA 1.835 58.243 56.400 0.014 0.000 0.801 2248 E CB -0.197 29.618 29.700 0.191 0.000 0.743 2248 E HN 0.419 nan 8.360 nan 0.000 0.453 2249 A N 1.215 124.082 122.820 0.078 0.000 1.877 2249 A HA -0.149 4.171 4.320 0.001 0.000 0.216 2249 A C 2.400 180.040 177.584 0.093 0.000 1.186 2249 A CA 1.918 54.049 52.037 0.156 0.000 0.620 2249 A CB -1.061 18.186 19.000 0.411 0.000 0.822 2249 A HN 0.531 nan 8.150 nan 0.000 0.443 2250 I N -2.697 117.914 120.570 0.069 0.000 2.493 2250 I HA -0.124 4.046 4.170 0.001 0.000 0.254 2250 I C 2.069 178.099 176.117 -0.145 0.000 1.160 2250 I CA 1.086 62.382 61.300 -0.008 0.000 1.445 2250 I CB -0.443 37.572 38.000 0.024 0.000 1.086 2250 I HN 0.205 nan 8.210 nan 0.000 0.433 2251 L N 1.115 122.248 121.223 -0.150 0.000 2.056 2251 L HA -0.125 4.215 4.340 0.001 0.000 0.207 2251 L C 2.700 179.514 176.870 -0.093 0.000 1.078 2251 L CA 1.566 56.303 54.840 -0.171 0.000 0.749 2251 L CB -0.538 41.463 42.059 -0.098 0.000 0.901 2251 L HN 0.274 nan 8.230 nan 0.000 0.433 2252 E N 0.340 120.519 120.200 -0.034 0.000 2.051 2252 E HA -0.205 4.145 4.350 0.001 0.000 0.192 2252 E C 2.258 178.837 176.600 -0.034 0.000 0.991 2252 E CA 1.199 57.590 56.400 -0.015 0.000 0.799 2252 E CB -0.069 29.640 29.700 0.016 0.000 0.748 2252 E HN 0.451 nan 8.360 nan 0.000 0.449 2253 I N 0.807 121.356 120.570 -0.035 0.000 2.226 2253 I HA -0.277 3.893 4.170 0.001 0.000 0.245 2253 I C 2.743 178.831 176.117 -0.047 0.000 1.100 2253 I CA 1.062 62.341 61.300 -0.035 0.000 1.374 2253 I CB -0.274 37.709 38.000 -0.028 0.000 1.057 2253 I HN 0.045 nan 8.210 nan 0.000 0.413 2254 R N 1.087 121.539 120.500 -0.081 0.000 2.083 2254 R HA -0.236 4.104 4.340 0.001 0.000 0.237 2254 R C 2.386 178.608 176.300 -0.129 0.000 1.137 2254 R CA 1.722 57.772 56.100 -0.084 0.000 0.951 2254 R CB -0.294 29.869 30.300 -0.229 0.000 0.851 2254 R HN 0.253 nan 8.270 nan 0.000 0.434 2255 E N 0.279 120.411 120.200 -0.113 0.000 2.070 2255 E HA -0.178 4.173 4.350 0.001 0.000 0.197 2255 E C 1.866 178.393 176.600 -0.121 0.000 1.004 2255 E CA 1.900 58.237 56.400 -0.104 0.000 0.805 2255 E CB -0.041 29.621 29.700 -0.063 0.000 0.744 2255 E HN 0.300 nan 8.360 nan 0.000 0.451 2256 V N 0.868 120.729 119.914 -0.088 0.000 2.346 2256 V HA -0.149 3.972 4.120 0.001 0.000 0.244 2256 V C 2.533 178.587 176.094 -0.066 0.000 1.037 2256 V CA 1.643 63.907 62.300 -0.061 0.000 1.029 2256 V CB -0.756 31.058 31.823 -0.014 0.000 0.663 2256 V HN 0.335 nan 8.190 nan 0.000 0.454 2257 A N 0.849 123.618 122.820 -0.085 0.000 1.968 2257 A HA -0.152 4.168 4.320 0.001 0.000 0.217 2257 A C 2.511 179.782 177.584 -0.521 0.000 1.169 2257 A CA 1.752 53.742 52.037 -0.077 0.000 0.638 2257 A CB -0.712 18.306 19.000 0.031 0.000 0.812 2257 A HN 0.667 nan 8.150 nan 0.000 0.446 2258 S N 0.565 115.738 115.700 -0.879 0.000 2.407 2258 S HA -0.304 4.167 4.470 0.001 0.000 0.235 2258 S C 1.872 175.986 174.600 -0.809 0.000 1.036 2258 S CA 1.769 59.101 58.200 -1.446 0.000 1.013 2258 S CB -0.515 62.297 63.200 -0.647 0.000 0.820 2258 S HN 0.663 nan 8.310 nan 0.000 0.476 2259 K N 0.489 120.543 120.400 -0.576 0.000 2.218 2259 K HA -0.160 4.160 4.320 0.001 0.000 0.205 2259 K C 0.941 177.138 176.600 -0.671 0.000 1.046 2259 K CA 1.585 57.503 56.287 -0.615 0.000 0.933 2259 K CB -0.257 31.772 32.500 -0.783 0.000 0.728 2259 K HN 0.667 nan 8.250 nan 0.000 0.454 2260 Y N -0.916 119.264 120.300 -0.200 0.000 2.458 2260 Y HA 0.139 4.689 4.550 0.001 0.000 0.256 2260 Y C -0.250 175.689 175.900 0.066 0.000 1.159 2260 Y CA -0.997 57.066 58.100 -0.062 0.000 1.261 2260 Y CB 0.189 38.625 38.460 -0.040 0.000 1.119 2260 Y HN -0.136 nan 8.280 nan 0.000 0.524 2261 Y N 2.164 122.507 120.300 0.071 0.000 2.620 2261 Y HA 0.073 4.623 4.550 0.001 0.000 0.330 2261 Y C 0.692 176.611 175.900 0.031 0.000 1.186 2261 Y CA -1.007 57.120 58.100 0.046 0.000 1.467 2261 Y CB -0.076 38.398 38.460 0.024 0.000 1.262 2261 Y HN 0.125 nan 8.280 nan 0.000 0.550 2262 E N 0.713 121.023 120.200 0.182 0.000 2.383 2262 E HA 0.150 4.501 4.350 0.001 0.000 0.264 2262 E C -0.136 176.505 176.600 0.068 0.000 1.050 2262 E CA -0.120 56.338 56.400 0.097 0.000 0.896 2262 E CB 0.298 30.034 29.700 0.060 0.000 0.982 2262 E HN 0.434 nan 8.360 nan 0.000 0.424 2263 T N 3.695 118.277 114.554 0.046 0.000 2.834 2263 T HA 0.174 4.525 4.350 0.001 0.000 0.298 2263 T C 0.920 175.623 174.700 0.005 0.000 0.966 2263 T CA -0.173 61.944 62.100 0.028 0.000 1.141 2263 T CB -0.182 68.699 68.868 0.021 0.000 0.905 2263 T HN 0.559 nan 8.240 nan 0.000 0.535 2264 I N 0.000 120.566 120.570 -0.007 0.000 2.984 2264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 2264 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 2264 I CB 0.000 37.985 38.000 -0.026 0.000 1.214 2264 I HN 0.000 nan 8.210 nan 0.000 0.494