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 2fmy_1_C DATA FIRST_RESID 2002 DATA SEQUENCE ATQMRLTDTN LLEVLNSEEY SGVLKEFREQ RYSKKAILYT PNTERNLVFL DATA SEQUENCE VKSGRVRVYL AYEDKEFTLA ILEAGDIFCT HTRAFIQAME DTTILYTDIR DATA SEQUENCE NFQNIVVEFP AFSLNMVKVL GDLLKNSLTI INGLVFKDAR LRLAEFLVQA DATA SEQUENCE AMDTGLKVPQ GIKLELGLNT EEIALMLGTT RQTVSVLLND FKKMGILERV DATA SEQUENCE NQRTLLLKDL QKLKEFSS 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 0.000 177.596 177.584 0.021 0.000 1.274 2002 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2002 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2003 T N -0.637 113.928 114.554 0.018 0.000 2.750 2003 T HA 0.372 4.722 4.350 -0.000 0.000 0.286 2003 T C 0.279 174.990 174.700 0.018 0.000 0.911 2003 T CA 0.314 62.426 62.100 0.020 0.000 1.130 2003 T CB 0.068 68.947 68.868 0.019 0.000 0.873 2003 T HN 0.539 nan 8.240 nan 0.000 0.536 2004 Q N 3.231 123.044 119.800 0.021 0.000 2.247 2004 Q HA 0.252 4.592 4.340 -0.000 0.000 0.205 2004 Q C 1.105 177.116 176.000 0.019 0.000 0.896 2004 Q CA -0.034 55.780 55.803 0.019 0.000 0.950 2004 Q CB 0.070 28.820 28.738 0.020 0.000 1.054 2004 Q HN 0.939 nan 8.270 nan 0.000 0.482 2005 M N -1.412 118.201 119.600 0.021 0.000 2.959 2005 M HA 0.396 4.876 4.480 -0.000 0.000 0.337 2005 M C -0.868 175.445 176.300 0.023 0.000 1.220 2005 M CA -0.420 54.894 55.300 0.023 0.000 0.893 2005 M CB 0.319 32.935 32.600 0.028 0.000 1.322 2005 M HN -0.155 nan 8.290 nan 0.000 0.519 2006 R N 0.634 121.145 120.500 0.018 0.000 2.594 2006 R HA 0.360 4.699 4.340 -0.000 0.000 0.272 2006 R C 0.547 176.857 176.300 0.016 0.000 1.074 2006 R CA -0.228 55.881 56.100 0.015 0.000 1.105 2006 R CB 1.083 31.388 30.300 0.007 0.000 1.008 2006 R HN 0.530 nan 8.270 nan 0.000 0.472 2007 L N 0.704 121.938 121.223 0.018 0.000 2.590 2007 L HA 0.130 4.470 4.340 -0.000 0.000 0.227 2007 L C 0.135 177.012 176.870 0.013 0.000 1.099 2007 L CA 0.416 55.268 54.840 0.019 0.000 0.872 2007 L CB 0.274 42.349 42.059 0.027 0.000 1.088 2007 L HN 0.715 nan 8.230 nan 0.000 0.479 2008 T N -3.028 111.529 114.554 0.006 0.000 2.916 2008 T HA 0.282 4.632 4.350 -0.000 0.000 0.292 2008 T C -0.123 174.571 174.700 -0.010 0.000 1.064 2008 T CA -0.621 61.477 62.100 -0.004 0.000 1.011 2008 T CB 2.522 71.383 68.868 -0.012 0.000 1.152 2008 T HN -0.245 nan 8.240 nan 0.000 0.510 2009 D N 0.670 121.061 120.400 -0.015 0.000 2.355 2009 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 2009 D C 0.464 176.747 176.300 -0.028 0.000 1.010 2009 D CA 0.676 54.666 54.000 -0.017 0.000 0.875 2009 D CB 0.221 41.013 40.800 -0.014 0.000 0.966 2009 D HN 0.476 nan 8.370 nan 0.000 0.512 2010 T N 0.829 115.358 114.554 -0.041 0.000 2.869 2010 T HA 0.079 4.429 4.350 -0.000 0.000 0.295 2010 T C 0.259 174.915 174.700 -0.073 0.000 0.987 2010 T CA -0.611 61.453 62.100 -0.060 0.000 1.109 2010 T CB 1.037 69.858 68.868 -0.077 0.000 0.932 2010 T HN -0.030 nan 8.240 nan 0.000 0.518 2011 N N 1.835 120.490 118.700 -0.075 0.000 2.518 2011 N HA 0.009 4.749 4.740 -0.000 0.000 0.266 2011 N C 1.006 176.436 175.510 -0.133 0.000 1.196 2011 N CA -0.420 52.580 53.050 -0.084 0.000 0.947 2011 N CB 0.850 39.298 38.487 -0.065 0.000 1.098 2011 N HN 0.449 nan 8.380 nan 0.000 0.450 2012 L N 5.132 126.263 121.223 -0.153 0.000 2.079 2012 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 2012 L C 2.083 178.808 176.870 -0.242 0.000 1.081 2012 L CA 1.588 56.281 54.840 -0.246 0.000 0.752 2012 L CB -0.490 41.410 42.059 -0.263 0.000 0.896 2012 L HN 0.677 nan 8.230 nan 0.000 0.433 2013 L N -0.946 120.182 121.223 -0.158 0.000 2.079 2013 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 2013 L C 2.561 179.358 176.870 -0.121 0.000 1.081 2013 L CA 1.451 56.218 54.840 -0.123 0.000 0.752 2013 L CB -0.643 41.372 42.059 -0.074 0.000 0.896 2013 L HN 0.370 nan 8.230 nan 0.000 0.433 2014 E N -0.157 119.968 120.200 -0.124 0.000 2.047 2014 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 2014 E C 2.304 178.801 176.600 -0.171 0.000 0.987 2014 E CA 1.367 57.697 56.400 -0.117 0.000 0.799 2014 E CB 0.012 29.654 29.700 -0.096 0.000 0.752 2014 E HN 0.270 nan 8.360 nan 0.000 0.449 2015 V N 1.554 121.309 119.914 -0.264 0.000 2.392 2015 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 2015 V C 2.359 178.135 176.094 -0.529 0.000 1.059 2015 V CA 1.348 63.374 62.300 -0.457 0.000 1.051 2015 V CB -0.409 31.049 31.823 -0.609 0.000 0.658 2015 V HN 0.272 nan 8.190 nan 0.000 0.455 2016 L N 0.373 121.396 121.223 -0.333 0.000 2.362 2016 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 2016 L C 1.892 178.752 176.870 -0.017 0.000 1.134 2016 L CA 0.993 55.770 54.840 -0.106 0.000 0.807 2016 L CB -0.411 41.604 42.059 -0.073 0.000 0.927 2016 L HN 0.404 nan 8.230 nan 0.000 0.447 2017 N N -1.484 117.183 118.700 -0.054 0.000 2.336 2017 N HA 0.011 4.751 4.740 -0.000 0.000 0.189 2017 N C 0.633 176.147 175.510 0.005 0.000 1.113 2017 N CA 0.128 53.171 53.050 -0.011 0.000 0.858 2017 N CB 0.291 38.765 38.487 -0.022 0.000 0.970 2017 N HN 0.024 nan 8.380 nan 0.000 0.471 2018 S N 0.707 116.399 115.700 -0.013 0.000 2.579 2018 S HA 0.040 4.510 4.470 -0.000 0.000 0.275 2018 S C 1.295 175.965 174.600 0.117 0.000 1.345 2018 S CA -0.332 57.884 58.200 0.026 0.000 1.031 2018 S CB 0.990 64.173 63.200 -0.029 0.000 0.892 2018 S HN 0.095 nan 8.310 nan 0.000 0.529 2019 E N 2.201 122.466 120.200 0.109 0.000 2.106 2019 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 2019 E C 1.848 178.553 176.600 0.176 0.000 0.984 2019 E CA 1.241 57.712 56.400 0.119 0.000 0.806 2019 E CB -0.229 29.520 29.700 0.083 0.000 0.750 2019 E HN 0.913 nan 8.360 nan 0.000 0.458 2020 E N -0.501 119.838 120.200 0.232 0.000 2.409 2020 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 2020 E C 0.727 177.580 176.600 0.422 0.000 1.024 2020 E CA 0.713 57.285 56.400 0.288 0.000 0.861 2020 E CB -0.184 29.681 29.700 0.275 0.000 0.788 2020 E HN 0.246 nan 8.360 nan 0.000 0.521 2021 Y N 1.398 121.808 120.300 0.184 0.000 2.555 2021 Y HA 0.290 4.840 4.550 -0.000 0.000 0.259 2021 Y C 0.374 176.295 175.900 0.035 0.000 1.179 2021 Y CA -0.703 57.477 58.100 0.133 0.000 1.230 2021 Y CB 0.598 39.094 38.460 0.060 0.000 1.146 2021 Y HN -0.113 nan 8.280 nan 0.000 0.526 2022 S N 0.071 115.880 115.700 0.183 0.000 2.558 2022 S HA 0.283 4.753 4.470 -0.000 0.000 0.288 2022 S C 1.448 176.089 174.600 0.068 0.000 1.318 2022 S CA 1.096 59.362 58.200 0.110 0.000 1.056 2022 S CB 0.290 63.549 63.200 0.099 0.000 0.853 2022 S HN 0.823 nan 8.310 nan 0.000 0.505 2023 G N 1.293 110.123 108.800 0.050 0.000 2.284 2023 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.247 2023 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.247 2023 G C 0.875 175.778 174.900 0.006 0.000 1.012 2023 G CA 0.275 45.394 45.100 0.032 0.000 0.618 2023 G HN 0.609 nan 8.290 nan 0.000 0.521 2024 V N 1.370 121.254 119.914 -0.050 0.000 2.295 2024 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 2024 V C 2.908 179.128 176.094 0.211 0.000 1.049 2024 V CA 2.340 64.609 62.300 -0.051 0.000 1.024 2024 V CB -0.591 31.089 31.823 -0.239 0.000 0.648 2024 V HN 0.470 nan 8.190 nan 0.000 0.447 2025 L N -0.350 120.987 121.223 0.190 0.000 2.043 2025 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 2025 L C 2.611 179.636 176.870 0.257 0.000 1.075 2025 L CA 1.808 56.789 54.840 0.235 0.000 0.752 2025 L CB -0.601 41.523 42.059 0.110 0.000 0.891 2025 L HN 0.297 nan 8.230 nan 0.000 0.432 2026 K N -0.005 120.478 120.400 0.138 0.000 2.228 2026 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 2026 K C 1.738 178.364 176.600 0.043 0.000 1.045 2026 K CA 1.382 57.715 56.287 0.076 0.000 0.931 2026 K CB 0.028 32.552 32.500 0.039 0.000 0.727 2026 K HN 0.436 nan 8.250 nan 0.000 0.458 2027 E N -0.541 119.679 120.200 0.033 0.000 2.427 2027 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 2027 E C -0.168 176.226 176.600 -0.344 0.000 1.028 2027 E CA 0.470 56.760 56.400 -0.184 0.000 0.864 2027 E CB 0.110 29.619 29.700 -0.320 0.000 0.813 2027 E HN 0.141 nan 8.360 nan 0.000 0.514 2028 F N 0.743 120.660 119.950 -0.055 0.000 2.458 2028 F HA 0.372 4.899 4.527 -0.000 0.000 0.330 2028 F C 0.947 176.630 175.800 -0.196 0.000 1.082 2028 F CA -0.825 57.113 58.000 -0.105 0.000 0.995 2028 F CB 1.252 40.248 39.000 -0.007 0.000 1.170 2028 F HN -0.386 nan 8.300 nan 0.000 0.478 2029 R N 0.735 121.064 120.500 -0.285 0.000 2.674 2029 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 2029 R C -0.956 175.217 176.300 -0.212 0.000 1.016 2029 R CA -1.026 54.850 56.100 -0.374 0.000 1.062 2029 R CB 1.823 31.717 30.300 -0.676 0.000 1.142 2029 R HN 0.651 nan 8.270 nan 0.000 0.517 2030 E N 1.203 121.408 120.200 0.008 0.000 2.199 2030 E HA 0.170 4.520 4.350 -0.000 0.000 0.269 2030 E C -1.499 175.228 176.600 0.212 0.000 0.899 2030 E CA -0.620 55.864 56.400 0.140 0.000 0.772 2030 E CB 1.663 31.413 29.700 0.083 0.000 1.155 2030 E HN 0.245 nan 8.360 nan 0.000 0.408 2031 Q N 2.856 122.788 119.800 0.219 0.000 2.289 2031 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 2031 Q C -1.679 174.251 176.000 -0.116 0.000 1.038 2031 Q CA -0.531 55.288 55.803 0.026 0.000 0.812 2031 Q CB 1.455 30.195 28.738 0.004 0.000 1.300 2031 Q HN 0.487 nan 8.270 nan 0.000 0.427 2032 R N 2.227 122.574 120.500 -0.255 0.000 2.428 2032 R HA 0.608 4.948 4.340 -0.000 0.000 0.294 2032 R C -0.998 175.030 176.300 -0.454 0.000 1.000 2032 R CA -0.377 55.601 56.100 -0.205 0.000 0.960 2032 R CB 1.180 31.421 30.300 -0.098 0.000 1.076 2032 R HN 0.562 nan 8.270 nan 0.000 0.475 2033 Y N -0.344 119.935 120.300 -0.035 0.000 2.442 2033 Y HA 0.294 4.844 4.550 -0.000 0.000 0.344 2033 Y C 0.152 176.030 175.900 -0.037 0.000 0.976 2033 Y CA -0.695 57.371 58.100 -0.056 0.000 1.040 2033 Y CB 2.305 40.711 38.460 -0.091 0.000 1.228 2033 Y HN 0.539 nan 8.280 nan 0.000 0.451 2034 S N 1.799 117.563 115.700 0.107 0.000 2.624 2034 S HA 0.263 4.733 4.470 -0.000 0.000 0.263 2034 S C -0.302 174.330 174.600 0.053 0.000 1.287 2034 S CA -0.975 57.260 58.200 0.057 0.000 0.990 2034 S CB 0.406 63.622 63.200 0.027 0.000 0.950 2034 S HN 0.445 nan 8.310 nan 0.000 0.561 2035 K N 1.526 121.941 120.400 0.025 0.000 2.485 2035 K HA 0.018 4.338 4.320 -0.000 0.000 0.277 2035 K C 0.484 177.083 176.600 -0.001 0.000 0.990 2035 K CA 0.342 56.634 56.287 0.007 0.000 0.994 2035 K CB 0.117 32.614 32.500 -0.004 0.000 0.906 2035 K HN 0.510 nan 8.250 nan 0.000 0.488 2036 K N -1.416 118.973 120.400 -0.017 0.000 3.529 2036 K HA -0.235 4.085 4.320 -0.000 0.000 0.313 2036 K C -0.096 176.495 176.600 -0.015 0.000 1.316 2036 K CA 1.027 57.296 56.287 -0.029 0.000 0.988 2036 K CB -1.399 31.080 32.500 -0.035 0.000 1.252 2036 K HN 0.817 nan 8.250 nan 0.000 0.438 2037 A N 1.827 124.648 122.820 0.002 0.000 2.520 2037 A HA 0.286 4.606 4.320 -0.000 0.000 0.245 2037 A C 0.610 178.167 177.584 -0.045 0.000 1.072 2037 A CA -0.039 52.007 52.037 0.014 0.000 0.761 2037 A CB 0.098 19.154 19.000 0.094 0.000 1.004 2037 A HN 0.215 nan 8.150 nan 0.000 0.499 2038 I N 4.675 125.227 120.570 -0.030 0.000 2.347 2038 I HA 0.016 4.186 4.170 -0.000 0.000 0.294 2038 I C 0.899 176.878 176.117 -0.230 0.000 1.090 2038 I CA 0.002 61.270 61.300 -0.053 0.000 1.314 2038 I CB 0.131 38.163 38.000 0.053 0.000 1.423 2038 I HN 0.608 nan 8.210 nan 0.000 0.503 2039 L N 7.572 128.481 121.223 -0.524 0.000 1.976 2039 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 2039 L C 0.028 176.315 176.870 -0.971 0.000 1.071 2039 L CA 1.852 56.030 54.840 -1.103 0.000 0.746 2039 L CB -0.587 40.596 42.059 -1.460 0.000 0.890 2039 L HN 0.470 nan 8.230 nan 0.000 0.432 2040 Y N -2.245 117.948 120.300 -0.179 0.000 2.534 2040 Y HA 0.485 5.035 4.550 -0.000 0.000 0.345 2040 Y C 0.366 176.196 175.900 -0.117 0.000 1.031 2040 Y CA -1.700 56.323 58.100 -0.129 0.000 1.022 2040 Y CB 1.127 39.505 38.460 -0.137 0.000 1.292 2040 Y HN -0.129 nan 8.280 nan 0.000 0.459 2041 T N -1.318 113.227 114.554 -0.015 0.000 2.912 2041 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 2041 T C -2.864 171.587 174.700 -0.416 0.000 0.989 2041 T CA -2.735 59.157 62.100 -0.347 0.000 0.995 2041 T CB 1.345 70.082 68.868 -0.218 0.000 1.077 2041 T HN 0.206 nan 8.240 nan 0.000 0.531 2042 P HA 0.086 nan 4.420 nan 0.000 0.261 2042 P C -0.195 176.973 177.300 -0.219 0.000 1.183 2042 P CA 0.441 63.291 63.100 -0.417 0.000 0.761 2042 P CB -0.154 31.275 31.700 -0.451 0.000 0.785 2043 N N -0.050 118.562 118.700 -0.146 0.000 2.671 2043 N HA -0.127 4.613 4.740 -0.000 0.000 0.261 2043 N C 0.015 175.480 175.510 -0.076 0.000 1.053 2043 N CA 1.095 54.092 53.050 -0.088 0.000 0.732 2043 N CB -1.224 37.225 38.487 -0.064 0.000 0.887 2043 N HN 0.551 nan 8.380 nan 0.000 0.546 2044 T N -2.732 111.776 114.554 -0.077 0.000 2.795 2044 T HA 0.093 4.443 4.350 -0.000 0.000 0.314 2044 T C 1.494 176.174 174.700 -0.034 0.000 1.069 2044 T CA -0.099 61.975 62.100 -0.042 0.000 1.071 2044 T CB 1.334 70.200 68.868 -0.004 0.000 0.988 2044 T HN 0.260 nan 8.240 nan 0.000 0.543 2045 E N 0.263 120.453 120.200 -0.016 0.000 2.070 2045 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 2045 E C 1.060 177.651 176.600 -0.014 0.000 1.004 2045 E CA 1.136 57.529 56.400 -0.012 0.000 0.805 2045 E CB -0.014 29.685 29.700 -0.001 0.000 0.744 2045 E HN 0.467 nan 8.360 nan 0.000 0.451 2046 R N 1.598 122.089 120.500 -0.014 0.000 2.308 2046 R HA 0.088 4.428 4.340 -0.000 0.000 0.305 2046 R C -0.692 175.583 176.300 -0.042 0.000 1.053 2046 R CA -0.145 55.946 56.100 -0.015 0.000 0.957 2046 R CB 0.549 30.849 30.300 0.001 0.000 1.022 2046 R HN -0.115 nan 8.270 nan 0.000 0.461 2047 N N 5.175 123.862 118.700 -0.022 0.000 2.500 2047 N HA 0.248 4.988 4.740 -0.000 0.000 0.236 2047 N C -1.514 173.997 175.510 0.002 0.000 1.022 2047 N CA -0.184 52.859 53.050 -0.012 0.000 0.935 2047 N CB 0.279 38.761 38.487 -0.007 0.000 1.147 2047 N HN 0.482 nan 8.380 nan 0.000 0.512 2048 L N 2.000 123.201 121.223 -0.036 0.000 2.370 2048 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 2048 L C -0.323 176.537 176.870 -0.016 0.000 1.002 2048 L CA -1.215 53.630 54.840 0.007 0.000 0.818 2048 L CB 2.195 44.262 42.059 0.014 0.000 1.325 2048 L HN -0.016 nan 8.230 nan 0.000 0.418 2049 V N 2.380 122.283 119.914 -0.020 0.000 2.483 2049 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 2049 V C -0.454 175.705 176.094 0.107 0.000 1.035 2049 V CA -0.446 61.731 62.300 -0.205 0.000 0.896 2049 V CB 1.375 32.746 31.823 -0.753 0.000 0.986 2049 V HN 0.589 nan 8.190 nan 0.000 0.447 2050 F N 4.245 124.201 119.950 0.009 0.000 2.620 2050 F HA 0.946 5.473 4.527 -0.000 0.000 0.320 2050 F C -1.249 174.644 175.800 0.156 0.000 1.069 2050 F CA -1.563 56.560 58.000 0.204 0.000 0.953 2050 F CB 1.845 41.018 39.000 0.289 0.000 1.322 2050 F HN 0.404 nan 8.300 nan 0.000 0.479 2051 L N 2.339 123.753 121.223 0.319 0.000 2.436 2051 L HA 0.714 5.054 4.340 -0.000 0.000 0.268 2051 L C -1.566 175.462 176.870 0.263 0.000 0.974 2051 L CA -0.764 54.162 54.840 0.144 0.000 0.826 2051 L CB 2.082 44.148 42.059 0.011 0.000 1.291 2051 L HN 0.634 nan 8.230 nan 0.000 0.406 2052 V N 5.616 125.664 119.914 0.224 0.000 2.470 2052 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 2052 V C 1.235 177.397 176.094 0.114 0.000 1.040 2052 V CA -0.024 62.404 62.300 0.214 0.000 1.008 2052 V CB 0.656 32.590 31.823 0.184 0.000 0.990 2052 V HN 0.970 nan 8.190 nan 0.000 0.477 2053 K N 3.527 123.993 120.400 0.110 0.000 2.044 2053 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 2053 K C 0.744 177.373 176.600 0.049 0.000 1.045 2053 K CA 1.051 57.374 56.287 0.059 0.000 0.951 2053 K CB 0.328 32.865 32.500 0.061 0.000 0.738 2053 K HN 0.811 nan 8.250 nan 0.000 0.443 2054 S N -1.324 114.415 115.700 0.066 0.000 2.564 2054 S HA 0.724 5.194 4.470 -0.000 0.000 0.274 2054 S C -0.110 174.527 174.600 0.063 0.000 1.124 2054 S CA -0.430 57.800 58.200 0.051 0.000 0.869 2054 S CB 1.994 65.218 63.200 0.040 0.000 1.105 2054 S HN 0.624 nan 8.310 nan 0.000 0.472 2055 G N 1.503 110.332 108.800 0.048 0.000 2.500 2055 G HA2 0.096 4.056 3.960 -0.000 0.000 0.209 2055 G HA3 0.096 4.056 3.960 -0.000 0.000 0.209 2055 G C -1.343 173.584 174.900 0.044 0.000 1.283 2055 G CA -0.848 44.280 45.100 0.046 0.000 0.960 2055 G HN 0.921 nan 8.290 nan 0.000 0.528 2056 R N -1.466 119.058 120.500 0.040 0.000 2.604 2056 R HA 0.635 4.975 4.340 -0.000 0.000 0.281 2056 R C -1.289 175.030 176.300 0.032 0.000 1.020 2056 R CA -0.788 55.331 56.100 0.033 0.000 0.899 2056 R CB 2.672 32.980 30.300 0.014 0.000 1.205 2056 R HN 0.557 nan 8.270 nan 0.000 0.450 2057 V N 2.732 122.673 119.914 0.044 0.000 2.531 2057 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 2057 V C -0.361 175.755 176.094 0.037 0.000 1.034 2057 V CA -0.817 61.511 62.300 0.047 0.000 0.865 2057 V CB 1.955 33.847 31.823 0.114 0.000 0.995 2057 V HN 0.599 nan 8.190 nan 0.000 0.424 2058 R N 3.411 123.934 120.500 0.039 0.000 2.297 2058 R HA 0.687 5.027 4.340 -0.000 0.000 0.308 2058 R C -1.266 175.138 176.300 0.173 0.000 1.029 2058 R CA -0.299 55.837 56.100 0.060 0.000 0.929 2058 R CB 1.472 31.766 30.300 -0.010 0.000 1.046 2058 R HN 0.533 nan 8.270 nan 0.000 0.461 2059 V N 6.354 126.325 119.914 0.095 0.000 2.398 2059 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 2059 V C -1.063 175.170 176.094 0.231 0.000 1.026 2059 V CA -0.456 61.885 62.300 0.068 0.000 0.868 2059 V CB 0.964 32.586 31.823 -0.334 0.000 0.982 2059 V HN 0.821 nan 8.190 nan 0.000 0.443 2060 Y N 3.200 123.543 120.300 0.071 0.000 2.624 2060 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 2060 Y C -1.533 174.468 175.900 0.169 0.000 1.155 2060 Y CA -1.806 56.361 58.100 0.112 0.000 1.046 2060 Y CB 1.153 39.657 38.460 0.072 0.000 1.316 2060 Y HN 0.407 nan 8.280 nan 0.000 0.457 2061 L N 3.001 124.352 121.223 0.213 0.000 2.307 2061 L HA 0.893 5.233 4.340 -0.000 0.000 0.282 2061 L C -0.101 176.764 176.870 -0.008 0.000 1.051 2061 L CA -1.084 53.795 54.840 0.065 0.000 0.804 2061 L CB 1.613 43.785 42.059 0.188 0.000 1.197 2061 L HN 0.907 nan 8.230 nan 0.000 0.431 2062 A N 3.276 125.933 122.820 -0.272 0.000 2.330 2062 A HA 0.754 5.074 4.320 -0.000 0.000 0.313 2062 A C -1.356 175.926 177.584 -0.503 0.000 1.124 2062 A CA -0.375 51.477 52.037 -0.309 0.000 0.774 2062 A CB 0.599 19.285 19.000 -0.524 0.000 1.198 2062 A HN 0.580 nan 8.150 nan 0.000 0.465 2063 Y N 0.253 120.570 120.300 0.030 0.000 2.654 2063 Y HA 0.396 4.946 4.550 -0.000 0.000 0.327 2063 Y C 1.456 177.350 175.900 -0.009 0.000 1.122 2063 Y CA -0.676 57.446 58.100 0.037 0.000 1.227 2063 Y CB 0.945 39.446 38.460 0.069 0.000 1.370 2063 Y HN 0.791 nan 8.280 nan 0.000 0.528 2064 E N 0.314 120.620 120.200 0.177 0.000 2.118 2064 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 2064 E C -0.061 176.566 176.600 0.044 0.000 0.992 2064 E CA 1.889 58.337 56.400 0.079 0.000 0.804 2064 E CB -0.037 29.709 29.700 0.075 0.000 0.741 2064 E HN 0.680 nan 8.360 nan 0.000 0.458 2065 D N -1.438 118.996 120.400 0.057 0.000 2.636 2065 D HA 0.206 4.846 4.640 -0.000 0.000 0.270 2065 D C -0.330 175.964 176.300 -0.009 0.000 1.430 2065 D CA -0.220 53.788 54.000 0.012 0.000 0.796 2065 D CB 0.191 40.995 40.800 0.007 0.000 1.117 2065 D HN -0.151 nan 8.370 nan 0.000 0.480 2066 K N 0.198 120.612 120.400 0.023 0.000 2.501 2066 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 2066 K C -1.152 175.427 176.600 -0.035 0.000 0.934 2066 K CA -0.520 55.732 56.287 -0.058 0.000 0.797 2066 K CB 2.714 35.189 32.500 -0.041 0.000 1.270 2066 K HN -0.063 nan 8.250 nan 0.000 0.431 2067 E N 2.060 122.126 120.200 -0.224 0.000 2.272 2067 E HA 0.379 4.729 4.350 -0.000 0.000 0.269 2067 E C -1.443 174.982 176.600 -0.291 0.000 0.877 2067 E CA -0.684 55.647 56.400 -0.116 0.000 0.755 2067 E CB 1.832 31.495 29.700 -0.061 0.000 1.192 2067 E HN 0.294 nan 8.360 nan 0.000 0.422 2068 F N 1.063 121.164 119.950 0.251 0.000 2.445 2068 F HA 0.235 4.762 4.527 -0.000 0.000 0.348 2068 F C 0.317 176.243 175.800 0.209 0.000 1.125 2068 F CA -0.795 57.334 58.000 0.214 0.000 0.983 2068 F CB 1.902 41.049 39.000 0.245 0.000 1.198 2068 F HN 0.195 nan 8.300 nan 0.000 0.436 2069 T N 4.910 119.647 114.554 0.306 0.000 2.853 2069 T HA 0.158 4.508 4.350 -0.000 0.000 0.298 2069 T C 1.362 176.189 174.700 0.211 0.000 0.978 2069 T CA 0.079 62.314 62.100 0.224 0.000 1.152 2069 T CB 0.645 69.580 68.868 0.112 0.000 0.914 2069 T HN 0.538 nan 8.240 nan 0.000 0.539 2070 L N 1.826 123.152 121.223 0.171 0.000 2.357 2070 L HA 0.480 4.820 4.340 -0.000 0.000 0.211 2070 L C 1.099 177.996 176.870 0.045 0.000 1.075 2070 L CA 0.063 54.969 54.840 0.109 0.000 0.830 2070 L CB 0.003 42.118 42.059 0.094 0.000 0.996 2070 L HN 0.714 nan 8.230 nan 0.000 0.467 2071 A N -0.045 122.781 122.820 0.010 0.000 2.597 2071 A HA 0.642 4.962 4.320 -0.000 0.000 0.292 2071 A C -1.551 176.012 177.584 -0.036 0.000 1.057 2071 A CA -0.486 51.532 52.037 -0.032 0.000 0.674 2071 A CB 0.971 19.907 19.000 -0.107 0.000 1.278 2071 A HN 0.003 nan 8.150 nan 0.000 0.416 2072 I N 1.490 122.045 120.570 -0.026 0.000 2.389 2072 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 2072 I C -0.787 175.315 176.117 -0.024 0.000 0.999 2072 I CA -0.447 60.841 61.300 -0.019 0.000 1.129 2072 I CB 1.564 39.562 38.000 -0.004 0.000 1.288 2072 I HN 0.478 nan 8.210 nan 0.000 0.444 2073 L N 6.528 127.740 121.223 -0.020 0.000 2.265 2073 L HA 0.399 4.739 4.340 -0.000 0.000 0.288 2073 L C 0.363 177.250 176.870 0.030 0.000 1.058 2073 L CA -0.524 54.317 54.840 0.001 0.000 0.809 2073 L CB 0.499 42.572 42.059 0.024 0.000 1.179 2073 L HN 0.549 nan 8.230 nan 0.000 0.429 2074 E N 1.952 122.165 120.200 0.023 0.000 2.302 2074 E HA 0.459 4.809 4.350 -0.000 0.000 0.255 2074 E C -0.136 176.484 176.600 0.034 0.000 1.099 2074 E CA -0.868 55.547 56.400 0.026 0.000 0.929 2074 E CB 1.046 30.754 29.700 0.013 0.000 1.203 2074 E HN 0.590 nan 8.360 nan 0.000 0.459 2075 A N -0.058 122.779 122.820 0.029 0.000 2.566 2075 A HA 0.350 4.670 4.320 -0.000 0.000 0.245 2075 A C 1.148 178.734 177.584 0.004 0.000 1.056 2075 A CA 1.089 53.141 52.037 0.024 0.000 0.757 2075 A CB -0.893 18.115 19.000 0.014 0.000 0.979 2075 A HN 0.785 nan 8.150 nan 0.000 0.508 2076 G N 2.183 110.983 108.800 -0.001 0.000 2.176 2076 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.232 2076 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.232 2076 G C -0.175 174.714 174.900 -0.019 0.000 0.986 2076 G CA 0.225 45.305 45.100 -0.032 0.000 0.643 2076 G HN 0.798 nan 8.290 nan 0.000 0.522 2077 D N 0.884 121.289 120.400 0.008 0.000 2.210 2077 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 2077 D C 0.730 177.026 176.300 -0.006 0.000 1.078 2077 D CA -0.194 53.812 54.000 0.011 0.000 0.875 2077 D CB 1.239 42.047 40.800 0.013 0.000 1.175 2077 D HN 0.109 nan 8.370 nan 0.000 0.440 2078 I N 2.174 122.739 120.570 -0.008 0.000 2.428 2078 I HA 0.420 4.590 4.170 -0.000 0.000 0.296 2078 I C -0.031 175.996 176.117 -0.150 0.000 0.985 2078 I CA -0.333 60.910 61.300 -0.094 0.000 1.260 2078 I CB 0.897 38.928 38.000 0.051 0.000 1.389 2078 I HN 0.299 nan 8.210 nan 0.000 0.484 2079 F N 4.530 124.004 119.950 -0.793 0.000 3.129 2079 F HA 0.622 5.149 4.527 -0.000 0.000 0.326 2079 F C -0.590 174.714 175.800 -0.827 0.000 1.202 2079 F CA -0.746 56.814 58.000 -0.734 0.000 0.929 2079 F CB 1.314 39.970 39.000 -0.573 0.000 1.473 2079 F HN 0.674 nan 8.300 nan 0.000 0.512 2080 C N -1.107 117.644 119.300 -0.914 0.000 3.340 2080 C HA 0.729 5.189 4.460 -0.000 0.000 0.333 2080 C C 0.303 175.060 174.990 -0.388 0.000 1.464 2080 C CA 0.252 58.904 59.018 -0.610 0.000 1.337 2080 C CB 1.184 28.375 27.740 -0.916 0.000 1.740 2080 C HN 1.056 nan 8.230 nan 0.000 0.450 2081 T N -2.645 111.677 114.554 -0.385 0.000 3.129 2081 T HA 0.239 4.589 4.350 -0.000 0.000 0.267 2081 T C 0.785 175.348 174.700 -0.229 0.000 1.018 2081 T CA 0.619 62.511 62.100 -0.346 0.000 0.903 2081 T CB -0.891 67.656 68.868 -0.536 0.000 1.067 2081 T HN 1.016 nan 8.240 nan 0.000 0.549 2082 H N 0.547 119.486 119.070 -0.217 0.000 2.524 2082 H HA 0.329 4.885 4.556 -0.000 0.000 0.299 2082 H C 0.147 175.388 175.328 -0.145 0.000 1.074 2082 H CA -0.143 55.806 56.048 -0.165 0.000 1.115 2082 H CB -0.361 29.315 29.762 -0.144 0.000 1.522 2082 H HN 0.433 nan 8.280 nan 0.000 0.543 2083 T N -1.825 112.622 114.554 -0.178 0.000 2.950 2083 T HA 0.347 4.697 4.350 -0.000 0.000 0.288 2083 T C 0.848 175.509 174.700 -0.064 0.000 1.035 2083 T CA -1.058 60.988 62.100 -0.090 0.000 1.028 2083 T CB 2.479 71.308 68.868 -0.064 0.000 1.109 2083 T HN 0.255 nan 8.240 nan 0.000 0.514 2084 R N 0.273 120.751 120.500 -0.036 0.000 2.328 2084 R HA 0.350 4.690 4.340 -0.000 0.000 0.200 2084 R C 0.826 177.060 176.300 -0.110 0.000 0.983 2084 R CA 0.062 56.118 56.100 -0.072 0.000 1.062 2084 R CB -0.346 29.942 30.300 -0.021 0.000 0.956 2084 R HN 0.738 nan 8.270 nan 0.000 0.479 2085 A N 0.280 123.058 122.820 -0.070 0.000 2.295 2085 A HA 0.511 4.831 4.320 -0.000 0.000 0.318 2085 A C -0.561 176.886 177.584 -0.228 0.000 1.134 2085 A CA -0.565 51.427 52.037 -0.075 0.000 0.827 2085 A CB 0.421 19.457 19.000 0.059 0.000 1.136 2085 A HN 0.088 nan 8.150 nan 0.000 0.493 2086 F N -0.065 119.637 119.950 -0.413 0.000 2.370 2086 F HA 0.569 5.096 4.527 -0.000 0.000 0.324 2086 F C 0.364 175.962 175.800 -0.336 0.000 1.116 2086 F CA 0.194 57.891 58.000 -0.505 0.000 1.123 2086 F CB 1.237 39.633 39.000 -1.005 0.000 1.238 2086 F HN 0.260 nan 8.300 nan 0.000 0.536 2087 I N 2.145 122.786 120.570 0.118 0.000 2.500 2087 I HA 0.280 4.449 4.170 -0.000 0.000 0.286 2087 I C -0.909 175.291 176.117 0.139 0.000 1.063 2087 I CA -0.482 60.927 61.300 0.181 0.000 1.062 2087 I CB 1.826 39.960 38.000 0.223 0.000 1.223 2087 I HN 0.513 nan 8.210 nan 0.000 0.435 2088 Q N 4.355 124.274 119.800 0.200 0.000 2.375 2088 Q HA 0.762 5.102 4.340 -0.000 0.000 0.271 2088 Q C -1.043 174.943 176.000 -0.023 0.000 1.074 2088 Q CA -0.821 55.030 55.803 0.080 0.000 0.808 2088 Q CB 2.769 31.595 28.738 0.146 0.000 1.327 2088 Q HN 0.780 nan 8.270 nan 0.000 0.441 2089 A N 3.849 126.620 122.820 -0.081 0.000 2.354 2089 A HA 0.253 4.573 4.320 -0.000 0.000 0.281 2089 A C 0.366 177.931 177.584 -0.031 0.000 1.174 2089 A CA -0.163 51.841 52.037 -0.055 0.000 0.828 2089 A CB 0.167 19.145 19.000 -0.038 0.000 1.099 2089 A HN 1.042 nan 8.150 nan 0.000 0.516 2090 M N 0.789 120.375 119.600 -0.023 0.000 2.287 2090 M HA 0.056 4.535 4.480 -0.000 0.000 0.266 2090 M C 0.588 176.878 176.300 -0.017 0.000 1.079 2090 M CA 1.154 56.436 55.300 -0.030 0.000 1.146 2090 M CB 0.070 32.651 32.600 -0.030 0.000 1.374 2090 M HN 0.666 nan 8.290 nan 0.000 0.435 2091 E N -0.022 120.178 120.200 -0.000 0.000 2.412 2091 E HA 0.235 4.585 4.350 -0.000 0.000 0.255 2091 E C -1.184 175.431 176.600 0.024 0.000 0.933 2091 E CA -0.649 55.756 56.400 0.008 0.000 0.823 2091 E CB 0.599 30.305 29.700 0.011 0.000 1.352 2091 E HN -0.062 nan 8.360 nan 0.000 0.406 2092 D N 1.649 122.066 120.400 0.027 0.000 2.401 2092 D HA 0.152 4.792 4.640 -0.000 0.000 0.254 2092 D C -0.128 176.207 176.300 0.058 0.000 1.192 2092 D CA 0.625 54.650 54.000 0.042 0.000 0.885 2092 D CB 0.341 41.158 40.800 0.028 0.000 1.147 2092 D HN 0.317 nan 8.370 nan 0.000 0.478 2093 T N -0.788 113.822 114.554 0.093 0.000 2.893 2093 T HA 0.630 4.980 4.350 -0.000 0.000 0.293 2093 T C -0.326 174.463 174.700 0.149 0.000 1.027 2093 T CA -0.824 61.344 62.100 0.113 0.000 0.988 2093 T CB 1.594 70.529 68.868 0.113 0.000 1.043 2093 T HN 0.062 nan 8.240 nan 0.000 0.461 2094 T N 3.938 118.571 114.554 0.131 0.000 2.797 2094 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 2094 T C 0.106 174.918 174.700 0.187 0.000 0.991 2094 T CA -0.683 61.501 62.100 0.139 0.000 0.979 2094 T CB 0.444 69.365 68.868 0.089 0.000 0.943 2094 T HN 0.848 nan 8.240 nan 0.000 0.444 2095 I N 0.682 121.403 120.570 0.252 0.000 2.750 2095 I HA 0.755 4.925 4.170 -0.000 0.000 0.308 2095 I C -1.403 174.911 176.117 0.328 0.000 1.016 2095 I CA -1.417 60.075 61.300 0.320 0.000 1.098 2095 I CB 1.507 39.731 38.000 0.374 0.000 1.279 2095 I HN 0.442 nan 8.210 nan 0.000 0.454 2096 L N 5.307 126.726 121.223 0.327 0.000 2.325 2096 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 2096 L C -1.074 176.129 176.870 0.555 0.000 1.004 2096 L CA -0.720 54.300 54.840 0.300 0.000 0.823 2096 L CB 1.489 43.566 42.059 0.029 0.000 1.236 2096 L HN 0.680 nan 8.230 nan 0.000 0.415 2097 Y N 0.807 121.417 120.300 0.516 0.000 2.499 2097 Y HA 0.867 5.417 4.550 -0.000 0.000 0.347 2097 Y C -0.524 175.573 175.900 0.329 0.000 0.987 2097 Y CA -0.883 57.512 58.100 0.492 0.000 1.044 2097 Y CB 2.182 40.856 38.460 0.357 0.000 1.245 2097 Y HN 0.414 nan 8.280 nan 0.000 0.461 2098 T N 1.694 116.382 114.554 0.223 0.000 2.864 2098 T HA 0.201 4.551 4.350 -0.000 0.000 0.299 2098 T C -1.577 173.152 174.700 0.048 0.000 1.166 2098 T CA -0.751 61.286 62.100 -0.105 0.000 1.007 2098 T CB 1.431 69.918 68.868 -0.636 0.000 1.219 2098 T HN 0.916 nan 8.240 nan 0.000 0.506 2099 D N 1.910 122.317 120.400 0.012 0.000 2.443 2099 D HA 0.040 4.680 4.640 -0.000 0.000 0.239 2099 D C 1.546 177.861 176.300 0.025 0.000 1.136 2099 D CA -0.013 54.007 54.000 0.033 0.000 0.879 2099 D CB 0.719 41.528 40.800 0.015 0.000 1.195 2099 D HN 0.594 nan 8.370 nan 0.000 0.443 2100 I N 3.747 124.339 120.570 0.038 0.000 2.300 2100 I HA -0.314 3.855 4.170 -0.000 0.000 0.252 2100 I C 2.197 178.352 176.117 0.063 0.000 1.119 2100 I CA 1.282 62.620 61.300 0.064 0.000 1.384 2100 I CB 0.130 38.148 38.000 0.031 0.000 1.062 2100 I HN 0.413 nan 8.210 nan 0.000 0.426 2101 R N 0.257 120.767 120.500 0.017 0.000 2.115 2101 R HA -0.103 4.236 4.340 -0.000 0.000 0.226 2101 R C 1.969 178.258 176.300 -0.018 0.000 1.100 2101 R CA 1.309 57.406 56.100 -0.004 0.000 0.980 2101 R CB -0.280 30.010 30.300 -0.016 0.000 0.875 2101 R HN 0.467 nan 8.270 nan 0.000 0.445 2102 N N 0.312 118.994 118.700 -0.030 0.000 2.171 2102 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 2102 N C 1.462 176.928 175.510 -0.073 0.000 1.021 2102 N CA 0.976 53.979 53.050 -0.078 0.000 0.854 2102 N CB -0.287 38.112 38.487 -0.147 0.000 0.994 2102 N HN 0.086 nan 8.380 nan 0.000 0.426 2103 F N 2.413 122.256 119.950 -0.180 0.000 2.216 2103 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 2103 F C 2.538 178.272 175.800 -0.109 0.000 1.085 2103 F CA 1.149 59.048 58.000 -0.169 0.000 1.326 2103 F CB -0.157 38.779 39.000 -0.107 0.000 1.027 2103 F HN -0.011 nan 8.300 nan 0.000 0.497 2104 Q N 0.926 120.717 119.800 -0.015 0.000 2.112 2104 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 2104 Q C 1.806 177.723 176.000 -0.140 0.000 0.987 2104 Q CA 2.369 58.132 55.803 -0.067 0.000 0.858 2104 Q CB -0.559 28.164 28.738 -0.025 0.000 0.905 2104 Q HN 0.397 nan 8.270 nan 0.000 0.420 2105 N N -0.454 118.167 118.700 -0.132 0.000 2.207 2105 N HA -0.044 4.695 4.740 -0.000 0.000 0.182 2105 N C 1.893 177.322 175.510 -0.135 0.000 1.020 2105 N CA 1.252 54.235 53.050 -0.113 0.000 0.858 2105 N CB -0.207 38.237 38.487 -0.072 0.000 0.991 2105 N HN 0.329 nan 8.380 nan 0.000 0.427 2106 I N 0.580 121.009 120.570 -0.235 0.000 2.127 2106 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 2106 I C 2.335 178.257 176.117 -0.325 0.000 1.075 2106 I CA 0.955 62.090 61.300 -0.276 0.000 1.334 2106 I CB -0.313 37.303 38.000 -0.639 0.000 1.040 2106 I HN -0.065 nan 8.210 nan 0.000 0.405 2107 V N 0.319 119.837 119.914 -0.660 0.000 2.490 2107 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 2107 V C 2.284 178.294 176.094 -0.140 0.000 1.061 2107 V CA 1.589 63.622 62.300 -0.444 0.000 1.064 2107 V CB 0.132 31.639 31.823 -0.526 0.000 0.670 2107 V HN 0.235 nan 8.190 nan 0.000 0.461 2108 V N -0.456 119.371 119.914 -0.144 0.000 2.548 2108 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 2108 V C 2.316 178.336 176.094 -0.123 0.000 1.055 2108 V CA 2.289 64.530 62.300 -0.099 0.000 1.065 2108 V CB -0.249 31.517 31.823 -0.096 0.000 0.681 2108 V HN 0.667 nan 8.190 nan 0.000 0.462 2109 E N -1.068 119.027 120.200 -0.175 0.000 2.251 2109 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 2109 E C -0.063 176.184 176.600 -0.589 0.000 0.964 2109 E CA 0.055 56.207 56.400 -0.413 0.000 0.868 2109 E CB 0.380 29.727 29.700 -0.588 0.000 0.828 2109 E HN 0.558 nan 8.360 nan 0.000 0.481 2110 F N 0.734 120.633 119.950 -0.084 0.000 2.359 2110 F HA 0.323 4.850 4.527 -0.000 0.000 0.370 2110 F C -1.937 173.997 175.800 0.224 0.000 1.077 2110 F CA -2.407 55.572 58.000 -0.035 0.000 1.136 2110 F CB 1.494 40.415 39.000 -0.132 0.000 1.387 2110 F HN -0.048 nan 8.300 nan 0.000 0.468 2111 P HA -0.267 nan 4.420 nan 0.000 0.216 2111 P C 1.638 179.095 177.300 0.262 0.000 1.150 2111 P CA 1.701 64.936 63.100 0.224 0.000 0.843 2111 P CB 0.260 32.053 31.700 0.156 0.000 0.787 2112 A N -1.573 121.441 122.820 0.324 0.000 1.978 2112 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 2112 A C 1.919 179.548 177.584 0.074 0.000 1.170 2112 A CA 1.434 53.546 52.037 0.125 0.000 0.636 2112 A CB -1.758 17.218 19.000 -0.040 0.000 0.810 2112 A HN 0.106 nan 8.150 nan 0.000 0.448 2113 F N -0.204 119.889 119.950 0.238 0.000 2.102 2113 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 2113 F C 2.958 178.881 175.800 0.205 0.000 1.105 2113 F CA 1.605 59.750 58.000 0.242 0.000 1.239 2113 F CB -0.667 38.492 39.000 0.264 0.000 0.991 2113 F HN 0.229 nan 8.300 nan 0.000 0.474 2114 S N 0.336 116.240 115.700 0.340 0.000 2.370 2114 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 2114 S C 2.119 176.814 174.600 0.160 0.000 1.033 2114 S CA 1.272 59.602 58.200 0.218 0.000 1.011 2114 S CB -0.506 62.788 63.200 0.156 0.000 0.852 2114 S HN 0.286 nan 8.310 nan 0.000 0.457 2115 L N 1.678 122.981 121.223 0.132 0.000 2.083 2115 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 2115 L C 2.656 179.573 176.870 0.078 0.000 1.083 2115 L CA 1.408 56.300 54.840 0.086 0.000 0.752 2115 L CB -0.657 41.438 42.059 0.061 0.000 0.899 2115 L HN 0.469 nan 8.230 nan 0.000 0.433 2116 N N 0.473 119.225 118.700 0.086 0.000 2.142 2116 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 2116 N C 1.986 177.558 175.510 0.103 0.000 1.023 2116 N CA 1.358 54.452 53.050 0.074 0.000 0.852 2116 N CB 0.026 38.546 38.487 0.056 0.000 0.998 2116 N HN 0.281 nan 8.380 nan 0.000 0.424 2117 M N 0.333 120.023 119.600 0.149 0.000 2.086 2117 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 2117 M C 2.300 178.669 176.300 0.114 0.000 1.067 2117 M CA 1.151 56.539 55.300 0.147 0.000 1.116 2117 M CB -0.197 32.515 32.600 0.187 0.000 1.348 2117 M HN -0.050 nan 8.290 nan 0.000 0.407 2118 V N 0.791 120.766 119.914 0.102 0.000 2.324 2118 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 2118 V C 2.358 178.494 176.094 0.069 0.000 1.060 2118 V CA 2.154 64.501 62.300 0.079 0.000 1.042 2118 V CB -0.841 31.023 31.823 0.069 0.000 0.650 2118 V HN 0.503 nan 8.190 nan 0.000 0.450 2119 K N -0.120 120.319 120.400 0.064 0.000 2.025 2119 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 2119 K C 2.087 178.720 176.600 0.055 0.000 1.049 2119 K CA 1.809 58.127 56.287 0.052 0.000 0.933 2119 K CB -0.207 32.317 32.500 0.041 0.000 0.714 2119 K HN 0.309 nan 8.250 nan 0.000 0.438 2120 V N 1.921 121.876 119.914 0.069 0.000 2.307 2120 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 2120 V C 2.361 178.512 176.094 0.094 0.000 1.045 2120 V CA 1.596 63.940 62.300 0.074 0.000 1.024 2120 V CB -0.345 31.539 31.823 0.102 0.000 0.651 2120 V HN 0.329 nan 8.190 nan 0.000 0.449 2121 L N 0.294 121.584 121.223 0.113 0.000 2.141 2121 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 2121 L C 2.603 179.522 176.870 0.082 0.000 1.094 2121 L CA 1.500 56.408 54.840 0.114 0.000 0.763 2121 L CB -1.093 41.029 42.059 0.105 0.000 0.908 2121 L HN 0.473 nan 8.230 nan 0.000 0.437 2122 G N -0.250 108.590 108.800 0.067 0.000 2.418 2122 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 2122 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 2122 G C 1.198 176.127 174.900 0.048 0.000 1.158 2122 G CA 1.030 46.162 45.100 0.053 0.000 0.771 2122 G HN 0.329 nan 8.290 nan 0.000 0.545 2123 D N -0.123 120.305 120.400 0.047 0.000 2.144 2123 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 2123 D C 2.485 178.811 176.300 0.043 0.000 0.978 2123 D CA 0.463 54.487 54.000 0.040 0.000 0.833 2123 D CB -0.131 40.687 40.800 0.029 0.000 0.961 2123 D HN 0.217 nan 8.370 nan 0.000 0.470 2124 L N -0.132 121.121 121.223 0.049 0.000 2.046 2124 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 2124 L C 2.244 179.150 176.870 0.060 0.000 1.077 2124 L CA 0.852 55.727 54.840 0.057 0.000 0.747 2124 L CB -0.506 41.606 42.059 0.089 0.000 0.896 2124 L HN 0.182 nan 8.230 nan 0.000 0.432 2125 L N -0.403 120.854 121.223 0.058 0.000 2.056 2125 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 2125 L C 2.534 179.427 176.870 0.038 0.000 1.078 2125 L CA 1.711 56.579 54.840 0.047 0.000 0.749 2125 L CB -0.727 41.359 42.059 0.045 0.000 0.901 2125 L HN 0.210 nan 8.230 nan 0.000 0.433 2126 K N -0.419 120.005 120.400 0.040 0.000 2.020 2126 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 2126 K C 1.875 178.501 176.600 0.043 0.000 1.050 2126 K CA 1.992 58.303 56.287 0.039 0.000 0.929 2126 K CB -0.241 32.284 32.500 0.041 0.000 0.714 2126 K HN 0.425 nan 8.250 nan 0.000 0.443 2127 N N 0.590 119.322 118.700 0.053 0.000 2.120 2127 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 2127 N C 1.903 177.443 175.510 0.049 0.000 1.024 2127 N CA 1.365 54.456 53.050 0.067 0.000 0.852 2127 N CB -0.429 38.107 38.487 0.082 0.000 1.003 2127 N HN 0.168 nan 8.380 nan 0.000 0.424 2128 S N 1.343 117.065 115.700 0.037 0.000 2.370 2128 S HA -0.014 4.456 4.470 -0.000 0.000 0.226 2128 S C 2.134 176.725 174.600 -0.016 0.000 1.033 2128 S CA 0.716 58.922 58.200 0.010 0.000 1.011 2128 S CB -0.277 62.936 63.200 0.022 0.000 0.852 2128 S HN 0.267 nan 8.310 nan 0.000 0.457 2129 L N 0.911 122.134 121.223 -0.001 0.000 2.046 2129 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 2129 L C 2.682 179.542 176.870 -0.018 0.000 1.077 2129 L CA 1.226 56.060 54.840 -0.011 0.000 0.747 2129 L CB -1.316 40.744 42.059 0.002 0.000 0.896 2129 L HN 0.309 nan 8.230 nan 0.000 0.432 2130 T N 0.361 114.915 114.554 0.000 0.000 2.746 2130 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 2130 T C 1.932 176.624 174.700 -0.013 0.000 1.039 2130 T CA 1.386 63.489 62.100 0.004 0.000 1.142 2130 T CB -0.206 68.691 68.868 0.048 0.000 0.866 2130 T HN 0.180 nan 8.240 nan 0.000 0.444 2131 I N 0.526 121.075 120.570 -0.035 0.000 2.179 2131 I HA -0.149 4.020 4.170 -0.000 0.000 0.242 2131 I C 2.240 178.247 176.117 -0.184 0.000 1.088 2131 I CA 1.313 62.527 61.300 -0.143 0.000 1.357 2131 I CB -0.411 37.425 38.000 -0.274 0.000 1.051 2131 I HN 0.214 nan 8.210 nan 0.000 0.409 2132 I N 0.787 121.270 120.570 -0.146 0.000 2.127 2132 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 2132 I C 2.236 178.266 176.117 -0.145 0.000 1.075 2132 I CA 1.440 62.653 61.300 -0.145 0.000 1.334 2132 I CB -0.630 37.305 38.000 -0.108 0.000 1.040 2132 I HN 0.305 nan 8.210 nan 0.000 0.405 2133 N N 1.181 119.824 118.700 -0.095 0.000 2.149 2133 N HA -0.142 4.597 4.740 -0.000 0.000 0.188 2133 N C 1.875 177.376 175.510 -0.015 0.000 1.019 2133 N CA 1.653 54.673 53.050 -0.051 0.000 0.857 2133 N CB -0.791 37.727 38.487 0.052 0.000 0.997 2133 N HN 0.468 nan 8.380 nan 0.000 0.426 2134 G N 0.600 109.384 108.800 -0.027 0.000 2.422 2134 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 2134 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 2134 G C 1.688 176.599 174.900 0.018 0.000 1.140 2134 G CA 0.323 45.432 45.100 0.016 0.000 0.775 2134 G HN 0.230 nan 8.290 nan 0.000 0.545 2135 L N -0.049 121.135 121.223 -0.065 0.000 2.102 2135 L HA 0.029 4.369 4.340 -0.000 0.000 0.202 2135 L C 2.949 179.746 176.870 -0.120 0.000 1.076 2135 L CA 0.191 54.986 54.840 -0.075 0.000 0.761 2135 L CB -0.411 41.569 42.059 -0.132 0.000 0.921 2135 L HN 0.041 nan 8.230 nan 0.000 0.444 2136 V N -0.577 119.188 119.914 -0.249 0.000 2.332 2136 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 2136 V C 1.255 177.089 176.094 -0.434 0.000 1.055 2136 V CA 1.795 63.832 62.300 -0.438 0.000 1.038 2136 V CB -0.530 30.847 31.823 -0.744 0.000 0.651 2136 V HN 0.311 nan 8.190 nan 0.000 0.450 2137 F N -0.485 119.441 119.950 -0.040 0.000 2.925 2137 F HA 0.297 4.824 4.527 -0.000 0.000 0.302 2137 F C 1.652 177.441 175.800 -0.017 0.000 1.189 2137 F CA -0.279 57.698 58.000 -0.039 0.000 1.346 2137 F CB 0.001 38.960 39.000 -0.069 0.000 0.954 2137 F HN -0.057 nan 8.300 nan 0.000 0.506 2138 K N 0.820 121.294 120.400 0.123 0.000 2.001 2138 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 2138 K C 1.414 178.087 176.600 0.122 0.000 1.050 2138 K CA 2.267 58.622 56.287 0.114 0.000 0.934 2138 K CB 0.032 32.581 32.500 0.082 0.000 0.718 2138 K HN 0.201 nan 8.250 nan 0.000 0.443 2139 D N -0.183 120.281 120.400 0.106 0.000 2.117 2139 D HA -0.103 4.536 4.640 -0.000 0.000 0.198 2139 D C 1.809 178.163 176.300 0.091 0.000 0.982 2139 D CA 1.277 55.332 54.000 0.091 0.000 0.828 2139 D CB -0.214 40.629 40.800 0.071 0.000 0.967 2139 D HN 0.377 nan 8.370 nan 0.000 0.464 2140 A N 1.006 123.882 122.820 0.094 0.000 1.933 2140 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 2140 A C 2.193 179.808 177.584 0.052 0.000 1.175 2140 A CA 1.464 53.530 52.037 0.049 0.000 0.628 2140 A CB -0.463 18.538 19.000 0.002 0.000 0.814 2140 A HN 0.105 nan 8.150 nan 0.000 0.444 2141 R N -1.025 119.524 120.500 0.081 0.000 2.075 2141 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 2141 R C 2.029 178.443 176.300 0.189 0.000 1.126 2141 R CA 1.379 57.534 56.100 0.091 0.000 0.963 2141 R CB -0.376 29.956 30.300 0.053 0.000 0.858 2141 R HN 0.425 nan 8.270 nan 0.000 0.435 2142 L N 1.136 122.465 121.223 0.176 0.000 2.012 2142 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 2142 L C 2.262 179.229 176.870 0.162 0.000 1.073 2142 L CA 1.816 56.766 54.840 0.184 0.000 0.748 2142 L CB -0.233 41.913 42.059 0.146 0.000 0.891 2142 L HN 0.113 nan 8.230 nan 0.000 0.431 2143 R N -1.301 119.277 120.500 0.130 0.000 2.092 2143 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 2143 R C 2.128 178.529 176.300 0.168 0.000 1.119 2143 R CA 1.356 57.527 56.100 0.119 0.000 0.970 2143 R CB -0.617 29.724 30.300 0.070 0.000 0.864 2143 R HN 0.284 nan 8.270 nan 0.000 0.440 2144 L N 0.920 122.250 121.223 0.178 0.000 2.017 2144 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 2144 L C 2.260 179.320 176.870 0.318 0.000 1.073 2144 L CA 1.944 56.940 54.840 0.260 0.000 0.745 2144 L CB -0.719 41.470 42.059 0.216 0.000 0.894 2144 L HN 0.115 nan 8.230 nan 0.000 0.432 2145 A N -0.926 122.067 122.820 0.289 0.000 1.902 2145 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 2145 A C 2.321 179.977 177.584 0.120 0.000 1.181 2145 A CA 1.827 53.972 52.037 0.180 0.000 0.623 2145 A CB -0.770 18.362 19.000 0.220 0.000 0.818 2145 A HN 0.611 nan 8.150 nan 0.000 0.443 2146 E N -1.193 119.096 120.200 0.149 0.000 2.038 2146 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 2146 E C 1.805 178.483 176.600 0.129 0.000 1.000 2146 E CA 1.586 58.057 56.400 0.118 0.000 0.803 2146 E CB -0.300 29.474 29.700 0.124 0.000 0.750 2146 E HN 0.608 nan 8.360 nan 0.000 0.448 2147 F N 1.377 121.353 119.950 0.043 0.000 2.126 2147 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 2147 F C 1.865 177.682 175.800 0.028 0.000 1.096 2147 F CA 1.436 59.456 58.000 0.033 0.000 1.255 2147 F CB -0.296 38.726 39.000 0.035 0.000 0.997 2147 F HN 0.004 nan 8.300 nan 0.000 0.479 2148 L N -0.648 120.444 121.223 -0.219 0.000 2.093 2148 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 2148 L C 2.399 179.133 176.870 -0.226 0.000 1.085 2148 L CA 0.861 55.514 54.840 -0.311 0.000 0.755 2148 L CB -0.898 41.101 42.059 -0.100 0.000 0.904 2148 L HN 0.042 nan 8.230 nan 0.000 0.435 2149 V N -0.391 119.448 119.914 -0.126 0.000 2.427 2149 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 2149 V C 2.457 178.492 176.094 -0.099 0.000 1.051 2149 V CA 1.746 63.990 62.300 -0.092 0.000 1.048 2149 V CB -0.357 31.439 31.823 -0.045 0.000 0.666 2149 V HN 0.423 nan 8.190 nan 0.000 0.456 2150 Q N 0.468 120.206 119.800 -0.104 0.000 2.083 2150 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 2150 Q C 2.170 178.084 176.000 -0.143 0.000 0.969 2150 Q CA 1.995 57.746 55.803 -0.086 0.000 0.838 2150 Q CB -0.622 28.103 28.738 -0.023 0.000 0.900 2150 Q HN 0.562 nan 8.270 nan 0.000 0.436 2151 A N 0.414 123.058 122.820 -0.293 0.000 1.908 2151 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 2151 A C 2.286 179.762 177.584 -0.181 0.000 1.181 2151 A CA 2.016 53.869 52.037 -0.306 0.000 0.627 2151 A CB -1.213 17.443 19.000 -0.573 0.000 0.818 2151 A HN 0.512 nan 8.150 nan 0.000 0.445 2152 A N -0.759 121.962 122.820 -0.165 0.000 1.908 2152 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 2152 A C 2.289 179.829 177.584 -0.075 0.000 1.181 2152 A CA 1.948 53.922 52.037 -0.105 0.000 0.627 2152 A CB -0.529 18.414 19.000 -0.096 0.000 0.818 2152 A HN 0.614 nan 8.150 nan 0.000 0.445 2153 M N -0.785 118.773 119.600 -0.070 0.000 2.117 2153 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 2153 M C 1.068 177.343 176.300 -0.040 0.000 1.065 2153 M CA 2.200 57.471 55.300 -0.047 0.000 1.114 2153 M CB -0.251 32.326 32.600 -0.039 0.000 1.361 2153 M HN 0.330 nan 8.290 nan 0.000 0.408 2154 D N -0.579 119.793 120.400 -0.047 0.000 2.137 2154 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 2154 D C 1.893 178.174 176.300 -0.031 0.000 0.970 2154 D CA 2.067 56.047 54.000 -0.033 0.000 0.837 2154 D CB -0.081 40.702 40.800 -0.028 0.000 0.981 2154 D HN 0.529 nan 8.370 nan 0.000 0.475 2155 T N -2.848 111.680 114.554 -0.044 0.000 3.003 2155 T HA 0.272 4.621 4.350 -0.000 0.000 0.261 2155 T C 1.181 175.860 174.700 -0.036 0.000 1.003 2155 T CA -0.125 61.954 62.100 -0.035 0.000 0.917 2155 T CB 0.276 69.121 68.868 -0.038 0.000 1.084 2155 T HN 0.024 nan 8.240 nan 0.000 0.522 2156 G N 2.106 110.880 108.800 -0.044 0.000 2.272 2156 G HA2 0.485 4.445 3.960 -0.000 0.000 0.247 2156 G HA3 0.485 4.445 3.960 -0.000 0.000 0.247 2156 G C -0.558 174.325 174.900 -0.028 0.000 1.272 2156 G CA -0.327 44.749 45.100 -0.041 0.000 0.921 2156 G HN 0.566 nan 8.290 nan 0.000 0.495 2157 L N 2.322 123.530 121.223 -0.024 0.000 2.305 2157 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 2157 L C 0.620 177.480 176.870 -0.017 0.000 1.013 2157 L CA -0.926 53.903 54.840 -0.018 0.000 0.819 2157 L CB 1.915 43.965 42.059 -0.014 0.000 1.227 2157 L HN 0.512 nan 8.230 nan 0.000 0.417 2158 K N 3.566 123.957 120.400 -0.016 0.000 2.436 2158 K HA 0.309 4.629 4.320 -0.000 0.000 0.282 2158 K C -0.567 176.026 176.600 -0.011 0.000 1.044 2158 K CA -0.239 56.039 56.287 -0.015 0.000 1.028 2158 K CB 0.528 33.019 32.500 -0.014 0.000 0.919 2158 K HN 0.481 nan 8.250 nan 0.000 0.474 2159 V N 1.859 121.767 119.914 -0.011 0.000 3.074 2159 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 2159 V C -2.638 173.451 176.094 -0.007 0.000 1.117 2159 V CA -2.867 59.428 62.300 -0.008 0.000 1.014 2159 V CB 1.221 33.040 31.823 -0.007 0.000 1.057 2159 V HN 0.669 nan 8.190 nan 0.000 0.438 2160 P HA 0.181 nan 4.420 nan 0.000 0.261 2160 P C -0.031 177.266 177.300 -0.005 0.000 1.183 2160 P CA 0.649 63.746 63.100 -0.005 0.000 0.761 2160 P CB 0.227 31.924 31.700 -0.003 0.000 0.785 2161 Q N -0.257 119.540 119.800 -0.005 0.000 2.374 2161 Q HA -0.199 4.141 4.340 -0.000 0.000 0.218 2161 Q C 0.657 176.653 176.000 -0.006 0.000 0.691 2161 Q CA 1.215 57.015 55.803 -0.005 0.000 1.340 2161 Q CB -1.919 26.818 28.738 -0.002 0.000 1.498 2161 Q HN 0.829 nan 8.270 nan 0.000 0.739 2162 G N -0.563 108.232 108.800 -0.009 0.000 2.364 2162 G HA2 0.587 4.547 3.960 -0.000 0.000 0.286 2162 G HA3 0.587 4.547 3.960 -0.000 0.000 0.286 2162 G C -1.734 173.157 174.900 -0.015 0.000 1.241 2162 G CA -0.570 44.522 45.100 -0.012 0.000 0.887 2162 G HN 0.067 nan 8.290 nan 0.000 0.484 2163 I N 0.616 121.175 120.570 -0.018 0.000 2.534 2163 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 2163 I C -0.370 175.734 176.117 -0.022 0.000 1.077 2163 I CA -0.694 60.592 61.300 -0.023 0.000 1.051 2163 I CB 2.473 40.454 38.000 -0.032 0.000 1.234 2163 I HN 0.397 nan 8.210 nan 0.000 0.425 2164 K N 7.047 127.435 120.400 -0.020 0.000 2.276 2164 K HA 0.538 4.858 4.320 -0.000 0.000 0.285 2164 K C -1.197 175.388 176.600 -0.025 0.000 1.062 2164 K CA -0.417 55.859 56.287 -0.017 0.000 0.918 2164 K CB 0.796 33.290 32.500 -0.011 0.000 1.055 2164 K HN 0.584 nan 8.250 nan 0.000 0.477 2165 L N 4.069 125.275 121.223 -0.029 0.000 2.295 2165 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 2165 L C -0.077 176.778 176.870 -0.026 0.000 1.035 2165 L CA -0.737 54.077 54.840 -0.043 0.000 0.806 2165 L CB 1.532 43.551 42.059 -0.067 0.000 1.214 2165 L HN 0.585 nan 8.230 nan 0.000 0.426 2166 E N 4.391 124.576 120.200 -0.026 0.000 2.114 2166 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 2166 E C 0.476 177.078 176.600 0.003 0.000 0.896 2166 E CA -0.308 56.090 56.400 -0.004 0.000 0.750 2166 E CB 2.208 31.909 29.700 0.002 0.000 1.121 2166 E HN 0.569 nan 8.360 nan 0.000 0.413 2167 L N 0.797 122.043 121.223 0.039 0.000 2.375 2167 L HA 0.101 4.441 4.340 -0.000 0.000 0.215 2167 L C 1.425 178.386 176.870 0.151 0.000 1.108 2167 L CA 0.679 55.586 54.840 0.112 0.000 0.830 2167 L CB -0.099 42.076 42.059 0.194 0.000 0.959 2167 L HN 0.811 nan 8.230 nan 0.000 0.457 2168 G N 1.108 109.962 108.800 0.090 0.000 2.175 2168 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 2168 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 2168 G C 0.079 175.022 174.900 0.071 0.000 0.979 2168 G CA 0.464 45.607 45.100 0.072 0.000 0.663 2168 G HN 0.287 nan 8.290 nan 0.000 0.533 2169 L N 0.113 121.388 121.223 0.088 0.000 2.445 2169 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 2169 L C 0.131 177.030 176.870 0.048 0.000 0.974 2169 L CA -1.273 53.600 54.840 0.054 0.000 0.822 2169 L CB 1.873 43.954 42.059 0.037 0.000 1.339 2169 L HN 0.259 nan 8.230 nan 0.000 0.409 2170 N N -0.485 118.228 118.700 0.020 0.000 2.364 2170 N HA 0.183 4.923 4.740 -0.000 0.000 0.264 2170 N C 0.622 176.132 175.510 0.001 0.000 1.263 2170 N CA -0.338 52.721 53.050 0.014 0.000 0.959 2170 N CB 0.137 38.627 38.487 0.005 0.000 1.204 2170 N HN 0.551 nan 8.380 nan 0.000 0.550 2171 T N -0.518 114.033 114.554 -0.005 0.000 2.720 2171 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 2171 T C 1.268 175.942 174.700 -0.044 0.000 1.037 2171 T CA 1.290 63.377 62.100 -0.022 0.000 1.144 2171 T CB -0.244 68.609 68.868 -0.026 0.000 0.864 2171 T HN 0.487 nan 8.240 nan 0.000 0.444 2172 E N 0.969 121.146 120.200 -0.039 0.000 2.106 2172 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 2172 E C 2.278 178.845 176.600 -0.054 0.000 0.984 2172 E CA 1.016 57.389 56.400 -0.045 0.000 0.806 2172 E CB -0.098 29.582 29.700 -0.034 0.000 0.750 2172 E HN 0.630 nan 8.360 nan 0.000 0.458 2173 E N 0.223 120.394 120.200 -0.049 0.000 2.106 2173 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 2173 E C 2.230 178.767 176.600 -0.106 0.000 0.984 2173 E CA 0.575 56.938 56.400 -0.061 0.000 0.806 2173 E CB -0.029 29.648 29.700 -0.040 0.000 0.750 2173 E HN 0.229 nan 8.360 nan 0.000 0.458 2174 I N 1.255 121.755 120.570 -0.117 0.000 2.142 2174 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 2174 I C 2.606 178.609 176.117 -0.190 0.000 1.078 2174 I CA 1.047 62.222 61.300 -0.208 0.000 1.343 2174 I CB -0.438 37.480 38.000 -0.136 0.000 1.046 2174 I HN 0.084 nan 8.210 nan 0.000 0.405 2175 A N 0.797 123.541 122.820 -0.128 0.000 1.903 2175 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 2175 A C 2.299 179.821 177.584 -0.104 0.000 1.191 2175 A CA 2.093 54.062 52.037 -0.113 0.000 0.638 2175 A CB -1.045 17.898 19.000 -0.095 0.000 0.823 2175 A HN 0.405 nan 8.150 nan 0.000 0.451 2176 L N -0.762 120.404 121.223 -0.094 0.000 1.989 2176 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 2176 L C 2.665 179.480 176.870 -0.091 0.000 1.071 2176 L CA 2.703 57.496 54.840 -0.078 0.000 0.749 2176 L CB -0.433 41.587 42.059 -0.064 0.000 0.890 2176 L HN 0.602 nan 8.230 nan 0.000 0.431 2177 M N -1.287 118.236 119.600 -0.128 0.000 2.108 2177 M HA -0.226 4.253 4.480 -0.000 0.000 0.261 2177 M C 1.640 177.857 176.300 -0.138 0.000 1.066 2177 M CA 1.904 57.115 55.300 -0.148 0.000 1.107 2177 M CB -0.172 32.288 32.600 -0.234 0.000 1.356 2177 M HN 0.291 nan 8.290 nan 0.000 0.406 2178 L N 0.254 121.385 121.223 -0.154 0.000 2.591 2178 L HA 0.232 4.572 4.340 -0.000 0.000 0.228 2178 L C 1.021 177.852 176.870 -0.065 0.000 1.133 2178 L CA 0.237 55.011 54.840 -0.110 0.000 0.880 2178 L CB -0.781 41.208 42.059 -0.118 0.000 1.033 2178 L HN 0.691 nan 8.230 nan 0.000 0.450 2179 G N 1.018 109.781 108.800 -0.063 0.000 2.333 2179 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 2179 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 2179 G C 0.089 174.967 174.900 -0.036 0.000 1.059 2179 G CA 0.666 45.742 45.100 -0.040 0.000 1.050 2179 G HN 0.348 nan 8.290 nan 0.000 0.508 2180 T N -1.591 112.930 114.554 -0.055 0.000 2.681 2180 T HA 0.732 5.082 4.350 -0.000 0.000 0.296 2180 T C 0.349 175.006 174.700 -0.072 0.000 1.157 2180 T CA 0.542 62.606 62.100 -0.060 0.000 1.025 2180 T CB 1.456 70.273 68.868 -0.084 0.000 1.441 2180 T HN 0.315 nan 8.240 nan 0.000 0.504 2181 T N 1.661 116.162 114.554 -0.090 0.000 2.913 2181 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 2181 T C 1.359 175.988 174.700 -0.119 0.000 1.008 2181 T CA -0.567 61.481 62.100 -0.088 0.000 1.067 2181 T CB 1.231 70.057 68.868 -0.070 0.000 0.996 2181 T HN 0.554 nan 8.240 nan 0.000 0.513 2182 R N 1.003 121.449 120.500 -0.091 0.000 2.091 2182 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 2182 R C 2.144 178.376 176.300 -0.113 0.000 1.136 2182 R CA 1.729 57.775 56.100 -0.090 0.000 0.959 2182 R CB -0.134 30.130 30.300 -0.061 0.000 0.856 2182 R HN 0.542 nan 8.270 nan 0.000 0.437 2183 Q N -0.056 119.677 119.800 -0.112 0.000 2.079 2183 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 2183 Q C 1.747 177.609 176.000 -0.230 0.000 0.974 2183 Q CA 2.406 58.137 55.803 -0.120 0.000 0.840 2183 Q CB -0.374 28.324 28.738 -0.066 0.000 0.898 2183 Q HN 0.272 nan 8.270 nan 0.000 0.430 2184 T N -0.129 114.210 114.554 -0.358 0.000 2.684 2184 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 2184 T C 1.781 176.165 174.700 -0.526 0.000 1.036 2184 T CA 1.599 63.258 62.100 -0.735 0.000 1.148 2184 T CB -0.459 67.951 68.868 -0.763 0.000 0.863 2184 T HN 0.120 nan 8.240 nan 0.000 0.436 2185 V N 1.114 120.840 119.914 -0.314 0.000 2.287 2185 V HA -0.185 3.934 4.120 -0.000 0.000 0.248 2185 V C 2.708 178.686 176.094 -0.194 0.000 1.053 2185 V CA 2.076 64.246 62.300 -0.216 0.000 1.027 2185 V CB -0.885 30.860 31.823 -0.130 0.000 0.646 2185 V HN 0.484 nan 8.190 nan 0.000 0.447 2186 S N -0.659 114.944 115.700 -0.163 0.000 2.368 2186 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 2186 S C 1.987 176.500 174.600 -0.144 0.000 1.030 2186 S CA 1.736 59.864 58.200 -0.121 0.000 0.999 2186 S CB -0.202 62.947 63.200 -0.085 0.000 0.844 2186 S HN 0.319 nan 8.310 nan 0.000 0.459 2187 V N 2.109 121.913 119.914 -0.183 0.000 2.255 2187 V HA -0.178 3.941 4.120 -0.000 0.000 0.247 2187 V C 2.385 178.343 176.094 -0.228 0.000 1.051 2187 V CA 2.015 64.220 62.300 -0.158 0.000 1.018 2187 V CB -0.675 31.078 31.823 -0.117 0.000 0.641 2187 V HN 0.475 nan 8.190 nan 0.000 0.445 2188 L N -0.919 120.095 121.223 -0.348 0.000 2.046 2188 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 2188 L C 2.410 178.849 176.870 -0.718 0.000 1.077 2188 L CA 1.473 55.979 54.840 -0.557 0.000 0.747 2188 L CB -0.559 41.164 42.059 -0.560 0.000 0.896 2188 L HN 0.293 nan 8.230 nan 0.000 0.432 2189 L N -0.289 120.707 121.223 -0.379 0.000 2.083 2189 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 2189 L C 2.357 179.172 176.870 -0.091 0.000 1.083 2189 L CA 0.985 55.732 54.840 -0.155 0.000 0.752 2189 L CB -0.638 41.413 42.059 -0.012 0.000 0.899 2189 L HN 0.353 nan 8.230 nan 0.000 0.433 2190 N N -0.109 118.523 118.700 -0.112 0.000 2.223 2190 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 2190 N C 1.432 176.908 175.510 -0.056 0.000 1.016 2190 N CA 1.233 54.248 53.050 -0.057 0.000 0.863 2190 N CB -0.322 38.135 38.487 -0.051 0.000 0.983 2190 N HN 0.300 nan 8.380 nan 0.000 0.429 2191 D N 0.112 120.424 120.400 -0.148 0.000 2.117 2191 D HA -0.040 4.600 4.640 -0.000 0.000 0.198 2191 D C 1.867 178.171 176.300 0.008 0.000 0.982 2191 D CA 0.604 54.533 54.000 -0.118 0.000 0.828 2191 D CB -0.418 40.251 40.800 -0.219 0.000 0.967 2191 D HN 0.309 nan 8.370 nan 0.000 0.464 2192 F N 0.980 120.904 119.950 -0.044 0.000 2.126 2192 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 2192 F C 2.493 178.302 175.800 0.014 0.000 1.096 2192 F CA 0.474 58.464 58.000 -0.017 0.000 1.255 2192 F CB -0.039 38.950 39.000 -0.018 0.000 0.997 2192 F HN -0.099 nan 8.300 nan 0.000 0.479 2193 K N 1.161 121.672 120.400 0.185 0.000 2.032 2193 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 2193 K C 1.953 178.607 176.600 0.090 0.000 1.048 2193 K CA 1.320 57.673 56.287 0.110 0.000 0.927 2193 K CB -0.216 32.325 32.500 0.068 0.000 0.712 2193 K HN 0.104 nan 8.250 nan 0.000 0.441 2194 K N 0.402 120.848 120.400 0.078 0.000 2.103 2194 K HA -0.114 4.205 4.320 -0.000 0.000 0.207 2194 K C 2.079 178.731 176.600 0.088 0.000 1.048 2194 K CA 1.462 57.789 56.287 0.067 0.000 0.930 2194 K CB -0.257 32.273 32.500 0.051 0.000 0.716 2194 K HN 0.329 nan 8.250 nan 0.000 0.444 2195 M N -0.570 119.106 119.600 0.127 0.000 2.659 2195 M HA 0.038 4.518 4.480 -0.000 0.000 0.243 2195 M C 0.931 177.301 176.300 0.117 0.000 1.111 2195 M CA 0.799 56.187 55.300 0.147 0.000 1.070 2195 M CB 0.091 32.830 32.600 0.231 0.000 1.525 2195 M HN 0.356 nan 8.290 nan 0.000 0.517 2196 G N 0.805 109.663 108.800 0.098 0.000 2.148 2196 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 2196 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 2196 G C 0.650 175.588 174.900 0.064 0.000 0.981 2196 G CA 0.283 45.425 45.100 0.070 0.000 0.670 2196 G HN 0.521 nan 8.290 nan 0.000 0.528 2197 I N -0.674 119.947 120.570 0.085 0.000 2.406 2197 I HA 0.183 4.352 4.170 -0.000 0.000 0.249 2197 I C 1.266 177.401 176.117 0.029 0.000 1.122 2197 I CA 1.639 62.966 61.300 0.045 0.000 1.431 2197 I CB -0.094 37.917 38.000 0.019 0.000 1.087 2197 I HN 0.440 nan 8.210 nan 0.000 0.424 2198 L N -3.536 117.726 121.223 0.065 0.000 2.720 2198 L HA 0.652 4.992 4.340 -0.000 0.000 0.261 2198 L C -1.347 175.560 176.870 0.060 0.000 1.046 2198 L CA -0.826 54.047 54.840 0.054 0.000 0.886 2198 L CB 1.291 43.388 42.059 0.064 0.000 1.493 2198 L HN -0.299 nan 8.230 nan 0.000 0.407 2199 E N 0.483 120.710 120.200 0.045 0.000 2.238 2199 E HA 0.502 4.852 4.350 -0.000 0.000 0.267 2199 E C -1.192 175.432 176.600 0.039 0.000 0.887 2199 E CA -0.679 55.745 56.400 0.040 0.000 0.769 2199 E CB 2.461 32.178 29.700 0.028 0.000 1.187 2199 E HN 0.567 nan 8.360 nan 0.000 0.416 2200 R N 1.473 121.995 120.500 0.038 0.000 2.196 2200 R HA 0.240 4.580 4.340 -0.000 0.000 0.340 2200 R C 1.108 177.423 176.300 0.024 0.000 1.043 2200 R CA -0.244 55.876 56.100 0.033 0.000 0.883 2200 R CB 0.733 31.053 30.300 0.032 0.000 1.078 2200 R HN 0.216 nan 8.270 nan 0.000 0.462 2201 V N 2.516 122.443 119.914 0.021 0.000 2.323 2201 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 2201 V C 0.652 176.755 176.094 0.015 0.000 1.041 2201 V CA 1.720 64.030 62.300 0.016 0.000 1.025 2201 V CB -0.763 31.068 31.823 0.014 0.000 0.656 2201 V HN 0.902 nan 8.190 nan 0.000 0.451 2202 N N -2.327 116.384 118.700 0.018 0.000 3.526 2202 N HA 0.141 4.881 4.740 -0.000 0.000 0.328 2202 N C 0.209 175.731 175.510 0.021 0.000 1.601 2202 N CA -0.693 52.366 53.050 0.016 0.000 0.834 2202 N CB 0.450 38.946 38.487 0.014 0.000 1.983 2202 N HN -0.101 nan 8.380 nan 0.000 0.579 2203 Q N -0.777 119.035 119.800 0.019 0.000 2.297 2203 Q HA 0.146 4.486 4.340 -0.000 0.000 0.204 2203 Q C 0.906 176.929 176.000 0.038 0.000 0.962 2203 Q CA 1.062 56.880 55.803 0.024 0.000 0.879 2203 Q CB 0.039 28.786 28.738 0.015 0.000 0.947 2203 Q HN 0.396 nan 8.270 nan 0.000 0.462 2204 R N -0.739 119.783 120.500 0.036 0.000 2.307 2204 R HA 0.139 4.479 4.340 -0.000 0.000 0.200 2204 R C 0.042 176.367 176.300 0.042 0.000 0.893 2204 R CA 0.401 56.529 56.100 0.047 0.000 1.042 2204 R CB 1.055 31.377 30.300 0.037 0.000 1.059 2204 R HN -0.055 nan 8.270 nan 0.000 0.530 2205 T N 1.550 116.123 114.554 0.032 0.000 2.824 2205 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 2205 T C -0.660 174.054 174.700 0.023 0.000 0.993 2205 T CA -0.491 61.622 62.100 0.022 0.000 0.967 2205 T CB 1.944 70.822 68.868 0.015 0.000 0.960 2205 T HN -0.050 nan 8.240 nan 0.000 0.441 2206 L N 2.964 124.196 121.223 0.016 0.000 2.370 2206 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 2206 L C -0.864 176.010 176.870 0.007 0.000 1.002 2206 L CA -1.192 53.659 54.840 0.018 0.000 0.818 2206 L CB 1.946 44.019 42.059 0.024 0.000 1.325 2206 L HN 0.388 nan 8.230 nan 0.000 0.418 2207 L N 3.381 124.610 121.223 0.011 0.000 2.280 2207 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 2207 L C -0.722 176.149 176.870 0.002 0.000 1.023 2207 L CA -0.615 54.228 54.840 0.004 0.000 0.819 2207 L CB 1.620 43.683 42.059 0.007 0.000 1.212 2207 L HN 0.317 nan 8.230 nan 0.000 0.420 2208 L N 5.147 126.364 121.223 -0.011 0.000 2.278 2208 L HA 0.240 4.580 4.340 -0.000 0.000 0.287 2208 L C 0.919 177.780 176.870 -0.015 0.000 1.072 2208 L CA 0.406 55.234 54.840 -0.019 0.000 0.819 2208 L CB 0.652 42.688 42.059 -0.039 0.000 1.176 2208 L HN 0.537 nan 8.230 nan 0.000 0.435 2209 K N 2.075 122.470 120.400 -0.008 0.000 2.334 2209 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 2209 K C -0.264 176.329 176.600 -0.011 0.000 1.045 2209 K CA 0.095 56.379 56.287 -0.005 0.000 1.004 2209 K CB 0.944 33.448 32.500 0.006 0.000 0.837 2209 K HN 0.433 nan 8.250 nan 0.000 0.510 2210 D N 1.275 121.664 120.400 -0.018 0.000 2.468 2210 D HA 0.070 4.710 4.640 -0.000 0.000 0.272 2210 D C 0.422 176.695 176.300 -0.046 0.000 1.221 2210 D CA -0.240 53.745 54.000 -0.025 0.000 0.860 2210 D CB 0.948 41.742 40.800 -0.010 0.000 1.190 2210 D HN -0.110 nan 8.370 nan 0.000 0.509 2211 L N 2.416 123.610 121.223 -0.049 0.000 2.042 2211 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 2211 L C 1.971 178.801 176.870 -0.066 0.000 1.076 2211 L CA 1.963 56.766 54.840 -0.062 0.000 0.749 2211 L CB -0.195 41.832 42.059 -0.054 0.000 0.893 2211 L HN 0.303 nan 8.230 nan 0.000 0.432 2212 Q N -0.037 119.728 119.800 -0.058 0.000 2.030 2212 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 2212 Q C 2.398 178.345 176.000 -0.088 0.000 0.986 2212 Q CA 2.123 57.886 55.803 -0.066 0.000 0.843 2212 Q CB -0.399 28.305 28.738 -0.057 0.000 0.904 2212 Q HN 0.571 nan 8.270 nan 0.000 0.420 2213 K N 0.306 120.659 120.400 -0.079 0.000 2.103 2213 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 2213 K C 2.100 178.628 176.600 -0.120 0.000 1.048 2213 K CA 0.787 57.016 56.287 -0.097 0.000 0.930 2213 K CB -0.140 32.344 32.500 -0.027 0.000 0.716 2213 K HN 0.025 nan 8.250 nan 0.000 0.444 2214 L N 1.437 122.608 121.223 -0.085 0.000 2.141 2214 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 2214 L C 1.624 178.459 176.870 -0.057 0.000 1.094 2214 L CA 1.708 56.496 54.840 -0.086 0.000 0.763 2214 L CB -0.135 41.813 42.059 -0.184 0.000 0.908 2214 L HN 0.029 nan 8.230 nan 0.000 0.437 2215 K N -0.524 119.826 120.400 -0.084 0.000 2.280 2215 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 2215 K C 1.822 178.362 176.600 -0.100 0.000 1.047 2215 K CA 1.252 57.497 56.287 -0.069 0.000 0.942 2215 K CB -0.081 32.380 32.500 -0.066 0.000 0.739 2215 K HN 0.480 nan 8.250 nan 0.000 0.457 2216 E N 0.030 120.104 120.200 -0.210 0.000 2.153 2216 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 2216 E C 1.291 177.695 176.600 -0.328 0.000 0.988 2216 E CA 1.020 57.224 56.400 -0.326 0.000 0.811 2216 E CB -0.090 29.306 29.700 -0.508 0.000 0.746 2216 E HN 0.355 nan 8.360 nan 0.000 0.466 2217 F N 0.432 120.384 119.950 0.003 0.000 2.811 2217 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 2217 F C 1.330 177.164 175.800 0.057 0.000 1.151 2217 F CA 0.019 58.053 58.000 0.056 0.000 1.412 2217 F CB 0.461 39.520 39.000 0.097 0.000 1.113 2217 F HN -0.179 nan 8.300 nan 0.000 0.579 2218 S N -0.588 115.194 115.700 0.136 0.000 2.602 2218 S HA 0.226 4.696 4.470 -0.000 0.000 0.246 2218 S C 0.341 174.979 174.600 0.064 0.000 1.009 2218 S CA -0.055 58.205 58.200 0.100 0.000 1.052 2218 S CB -0.286 62.950 63.200 0.059 0.000 0.778 2218 S HN 0.316 nan 8.310 nan 0.000 0.455 2219 S N 0.000 115.740 115.700 0.067 0.000 2.498 2219 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2219 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2219 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2219 S HN 0.000 nan 8.310 nan 0.000 0.517