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 2ny3_1_C DATA FIRST_RESID 2001 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWPPRYTF DATA SEQUENCE GQGTRLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG 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 2001 D HA 0.000 nan 4.640 nan 0.000 0.175 2001 D C 0.000 176.312 176.300 0.020 0.000 2.045 2001 D CA 0.000 54.007 54.000 0.012 0.000 0.868 2001 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2002 I N 1.430 122.014 120.570 0.023 0.000 2.396 2002 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 2002 I C 0.249 176.382 176.117 0.026 0.000 1.056 2002 I CA -0.401 60.914 61.300 0.025 0.000 1.365 2002 I CB 0.941 38.955 38.000 0.023 0.000 1.407 2002 I HN -0.040 nan 8.210 nan 0.000 0.509 2003 V N 7.637 127.570 119.914 0.031 0.000 2.394 2003 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 2003 V C 0.334 176.453 176.094 0.041 0.000 1.031 2003 V CA -0.573 61.750 62.300 0.038 0.000 0.881 2003 V CB 1.354 33.202 31.823 0.041 0.000 0.982 2003 V HN 0.571 nan 8.190 nan 0.000 0.451 2004 M N 3.865 123.492 119.600 0.045 0.000 2.180 2004 M HA 0.435 4.915 4.480 -0.000 0.000 0.350 2004 M C -0.130 176.213 176.300 0.071 0.000 1.125 2004 M CA -0.098 55.229 55.300 0.044 0.000 1.031 2004 M CB 1.109 33.718 32.600 0.016 0.000 1.623 2004 M HN 0.519 nan 8.290 nan 0.000 0.451 2005 T N 3.900 118.500 114.554 0.077 0.000 2.786 2005 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 2005 T C -0.155 174.610 174.700 0.108 0.000 0.992 2005 T CA -0.620 61.534 62.100 0.090 0.000 0.954 2005 T CB 1.522 70.437 68.868 0.079 0.000 0.934 2005 T HN 0.504 nan 8.240 nan 0.000 0.440 2006 Q N 1.678 121.552 119.800 0.122 0.000 2.266 2006 Q HA 0.733 5.073 4.340 -0.000 0.000 0.261 2006 Q C -0.463 175.617 176.000 0.134 0.000 0.985 2006 Q CA -0.908 54.987 55.803 0.153 0.000 0.873 2006 Q CB 1.890 30.736 28.738 0.180 0.000 1.306 2006 Q HN 0.771 nan 8.270 nan 0.000 0.447 2007 S N 0.647 116.433 115.700 0.143 0.000 2.546 2007 S HA 0.719 5.188 4.470 -0.000 0.000 0.274 2007 S C -2.769 171.893 174.600 0.104 0.000 1.121 2007 S CA -1.389 56.876 58.200 0.108 0.000 0.887 2007 S CB 1.999 65.252 63.200 0.088 0.000 1.094 2007 S HN 0.341 nan 8.310 nan 0.000 0.474 2008 P HA 0.420 nan 4.420 nan 0.000 0.279 2008 P C 0.803 178.151 177.300 0.080 0.000 1.282 2008 P CA -0.454 62.690 63.100 0.072 0.000 0.788 2008 P CB 0.572 32.308 31.700 0.059 0.000 1.139 2009 A N -0.043 122.819 122.820 0.070 0.000 1.898 2009 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 2009 A C 0.910 178.538 177.584 0.073 0.000 1.181 2009 A CA 1.533 53.611 52.037 0.069 0.000 0.620 2009 A CB -1.135 17.900 19.000 0.058 0.000 0.819 2009 A HN 0.610 nan 8.150 nan 0.000 0.442 2010 T N -0.378 114.219 114.554 0.071 0.000 2.861 2010 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 2010 T C -1.321 173.433 174.700 0.090 0.000 1.003 2010 T CA -0.336 61.816 62.100 0.085 0.000 0.977 2010 T CB 1.710 70.622 68.868 0.073 0.000 0.996 2010 T HN 0.188 nan 8.240 nan 0.000 0.448 2011 L N 2.798 124.089 121.223 0.112 0.000 2.349 2011 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 2011 L C -0.609 176.353 176.870 0.154 0.000 0.996 2011 L CA -0.171 54.732 54.840 0.106 0.000 0.825 2011 L CB 1.770 43.873 42.059 0.073 0.000 1.243 2011 L HN 0.598 nan 8.230 nan 0.000 0.412 2012 S N 4.100 119.891 115.700 0.151 0.000 2.422 2012 S HA 0.773 5.243 4.470 -0.000 0.000 0.308 2012 S C -0.654 174.052 174.600 0.176 0.000 1.097 2012 S CA -0.544 57.776 58.200 0.198 0.000 1.099 2012 S CB 1.295 64.623 63.200 0.212 0.000 0.976 2012 S HN 0.404 nan 8.310 nan 0.000 0.471 2013 V N 2.319 122.375 119.914 0.236 0.000 2.709 2013 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 2013 V C 0.262 176.486 176.094 0.217 0.000 1.062 2013 V CA -0.833 61.585 62.300 0.197 0.000 0.901 2013 V CB 2.151 34.064 31.823 0.149 0.000 1.003 2013 V HN 0.793 nan 8.190 nan 0.000 0.425 2014 S N 4.884 120.656 115.700 0.121 0.000 2.549 2014 S HA 0.355 4.825 4.470 -0.000 0.000 0.279 2014 S C -2.363 172.317 174.600 0.133 0.000 1.321 2014 S CA -0.897 57.350 58.200 0.079 0.000 1.054 2014 S CB 0.782 64.002 63.200 0.035 0.000 0.899 2014 S HN 0.578 nan 8.310 nan 0.000 0.497 2015 P HA 0.117 nan 4.420 nan 0.000 0.263 2015 P C 0.808 178.162 177.300 0.089 0.000 1.175 2015 P CA 1.274 64.478 63.100 0.173 0.000 0.761 2015 P CB 0.129 31.877 31.700 0.079 0.000 0.794 2016 G N 1.292 110.135 108.800 0.071 0.000 2.184 2016 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 2016 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 2016 G C 0.122 175.012 174.900 -0.017 0.000 0.975 2016 G CA -0.077 45.029 45.100 0.010 0.000 0.642 2016 G HN 0.558 nan 8.290 nan 0.000 0.536 2017 E N -0.620 119.576 120.200 -0.008 0.000 2.254 2017 E HA 0.540 4.890 4.350 -0.000 0.000 0.258 2017 E C 0.449 177.006 176.600 -0.071 0.000 1.033 2017 E CA -1.058 55.325 56.400 -0.028 0.000 0.893 2017 E CB 1.201 30.899 29.700 -0.003 0.000 1.204 2017 E HN 0.275 nan 8.360 nan 0.000 0.425 2018 R N 0.229 120.683 120.500 -0.077 0.000 2.441 2018 R HA 0.468 4.808 4.340 -0.000 0.000 0.284 2018 R C -1.275 174.953 176.300 -0.119 0.000 1.070 2018 R CA -0.090 55.941 56.100 -0.116 0.000 1.047 2018 R CB 0.804 31.044 30.300 -0.101 0.000 1.016 2018 R HN 0.476 nan 8.270 nan 0.000 0.477 2019 A N 2.741 125.455 122.820 -0.177 0.000 2.355 2019 A HA 0.524 4.844 4.320 -0.000 0.000 0.317 2019 A C -1.076 176.389 177.584 -0.198 0.000 1.094 2019 A CA -0.614 51.317 52.037 -0.176 0.000 0.764 2019 A CB 1.958 20.819 19.000 -0.231 0.000 1.230 2019 A HN 0.705 nan 8.150 nan 0.000 0.448 2020 T N 2.852 117.316 114.554 -0.149 0.000 2.847 2020 T HA 0.543 4.892 4.350 -0.000 0.000 0.291 2020 T C -0.868 173.760 174.700 -0.121 0.000 0.998 2020 T CA -0.152 61.861 62.100 -0.145 0.000 0.967 2020 T CB 0.493 69.307 68.868 -0.090 0.000 0.954 2020 T HN 0.376 nan 8.240 nan 0.000 0.441 2021 L N 2.418 123.534 121.223 -0.179 0.000 2.334 2021 L HA 0.756 5.095 4.340 -0.000 0.000 0.276 2021 L C 0.395 177.301 176.870 0.060 0.000 1.014 2021 L CA -0.407 54.380 54.840 -0.088 0.000 0.815 2021 L CB 1.979 43.921 42.059 -0.194 0.000 1.268 2021 L HN 0.602 nan 8.230 nan 0.000 0.428 2022 S N 1.357 117.181 115.700 0.206 0.000 2.503 2022 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 2022 S C -1.098 173.743 174.600 0.402 0.000 1.087 2022 S CA -0.525 57.848 58.200 0.288 0.000 1.042 2022 S CB 1.265 64.564 63.200 0.166 0.000 1.043 2022 S HN 0.781 nan 8.310 nan 0.000 0.489 2023 c N 5.290 124.141 118.600 0.419 0.000 2.481 2023 c HA 0.742 5.312 4.570 -0.000 0.000 0.324 2023 c C -0.762 173.482 174.090 0.258 0.000 1.170 2023 c CA -0.518 55.969 56.329 0.264 0.000 1.361 2023 c CB 0.215 42.741 42.510 0.026 0.000 1.977 2023 c HN 1.082 nan 8.230 nan 0.000 0.459 2024 R N 3.435 124.040 120.500 0.174 0.000 2.637 2024 R HA 0.793 5.133 4.340 -0.000 0.000 0.291 2024 R C -0.427 175.950 176.300 0.128 0.000 0.963 2024 R CA -0.215 55.978 56.100 0.155 0.000 0.901 2024 R CB 1.982 32.344 30.300 0.104 0.000 1.160 2024 R HN 0.874 nan 8.270 nan 0.000 0.457 2025 A N 0.588 123.491 122.820 0.140 0.000 2.320 2025 A HA 0.317 4.637 4.320 -0.000 0.000 0.334 2025 A C 0.801 178.426 177.584 0.068 0.000 1.147 2025 A CA -0.594 51.501 52.037 0.097 0.000 0.820 2025 A CB 1.224 20.297 19.000 0.121 0.000 1.218 2025 A HN 0.860 nan 8.150 nan 0.000 0.482 2026 S N 0.073 115.803 115.700 0.050 0.000 2.515 2026 S HA 0.071 4.541 4.470 -0.000 0.000 0.231 2026 S C 0.423 175.044 174.600 0.036 0.000 0.987 2026 S CA 0.867 59.091 58.200 0.040 0.000 0.936 2026 S CB -0.523 62.697 63.200 0.035 0.000 0.766 2026 S HN 0.921 nan 8.310 nan 0.000 0.528 2027 E N -0.248 119.976 120.200 0.040 0.000 2.447 2027 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 2027 E C -1.154 175.474 176.600 0.046 0.000 1.053 2027 E CA -1.026 55.395 56.400 0.035 0.000 0.840 2027 E CB 0.613 30.330 29.700 0.030 0.000 1.409 2027 E HN -0.064 nan 8.360 nan 0.000 0.461 2028 S N -0.219 115.504 115.700 0.039 0.000 2.549 2028 S HA 0.119 4.589 4.470 -0.000 0.000 0.286 2028 S C 0.622 175.254 174.600 0.053 0.000 1.314 2028 S CA 0.093 58.322 58.200 0.048 0.000 1.062 2028 S CB 0.431 63.648 63.200 0.028 0.000 0.865 2028 S HN 0.806 nan 8.310 nan 0.000 0.498 2029 V N 1.957 121.922 119.914 0.085 0.000 3.159 2029 V HA 0.384 4.503 4.120 -0.000 0.000 0.333 2029 V C 0.748 176.853 176.094 0.018 0.000 1.424 2029 V CA 0.215 62.526 62.300 0.019 0.000 1.125 2029 V CB -1.281 30.509 31.823 -0.055 0.000 1.075 2029 V HN 0.925 nan 8.190 nan 0.000 0.482 2030 S N 1.690 117.432 115.700 0.071 0.000 4.112 2030 S HA -0.317 4.153 4.470 -0.000 0.000 0.602 2030 S C 1.145 175.831 174.600 0.143 0.000 1.939 2030 S CA 1.877 60.117 58.200 0.066 0.000 4.230 2030 S CB -1.676 61.532 63.200 0.013 0.000 0.245 2030 S HN 0.838 nan 8.310 nan 0.000 0.530 2031 S N 1.607 117.339 115.700 0.054 0.000 2.602 2031 S HA 0.237 4.707 4.470 -0.000 0.000 0.240 2031 S C -0.690 173.827 174.600 -0.138 0.000 0.992 2031 S CA -0.242 58.001 58.200 0.072 0.000 0.971 2031 S CB 0.145 63.390 63.200 0.074 0.000 0.855 2031 S HN 0.479 nan 8.310 nan 0.000 0.481 2032 D N 2.767 122.959 120.400 -0.348 0.000 2.619 2032 D HA 0.203 4.843 4.640 -0.000 0.000 0.224 2032 D C -0.576 175.012 176.300 -1.188 0.000 1.133 2032 D CA 0.198 53.631 54.000 -0.945 0.000 1.017 2032 D CB 0.165 40.399 40.800 -0.942 0.000 1.077 2032 D HN 0.188 nan 8.370 nan 0.000 0.503 2033 L N 1.175 121.965 121.223 -0.722 0.000 2.438 2033 L HA 0.692 5.032 4.340 -0.000 0.000 0.270 2033 L C -1.403 175.338 176.870 -0.215 0.000 0.972 2033 L CA -0.575 53.895 54.840 -0.617 0.000 0.831 2033 L CB 1.779 43.129 42.059 -1.182 0.000 1.273 2033 L HN 0.098 nan 8.230 nan 0.000 0.405 2034 A N 4.185 126.929 122.820 -0.127 0.000 2.380 2034 A HA 0.805 5.125 4.320 -0.000 0.000 0.315 2034 A C -2.058 175.355 177.584 -0.285 0.000 1.101 2034 A CA -0.495 51.490 52.037 -0.086 0.000 0.771 2034 A CB 1.089 20.074 19.000 -0.025 0.000 1.287 2034 A HN 0.730 nan 8.150 nan 0.000 0.436 2035 W N 0.266 121.447 121.300 -0.198 0.000 2.632 2035 W HA 0.665 5.325 4.660 -0.000 0.000 0.328 2035 W C -1.121 175.231 176.519 -0.279 0.000 1.044 2035 W CA 0.101 57.405 57.345 -0.069 0.000 1.225 2035 W CB 1.529 31.011 29.460 0.036 0.000 1.396 2035 W HN 0.615 nan 8.180 nan 0.000 0.499 2036 Y N 1.064 121.640 120.300 0.460 0.000 2.499 2036 Y HA 0.374 4.924 4.550 -0.000 0.000 0.347 2036 Y C -0.057 175.974 175.900 0.218 0.000 0.987 2036 Y CA -1.367 56.910 58.100 0.295 0.000 1.044 2036 Y CB 2.071 40.688 38.460 0.261 0.000 1.245 2036 Y HN 0.286 nan 8.280 nan 0.000 0.461 2037 Q N 2.640 122.534 119.800 0.158 0.000 2.312 2037 Q HA 0.421 4.761 4.340 -0.000 0.000 0.263 2037 Q C -1.550 174.403 176.000 -0.077 0.000 0.995 2037 Q CA -0.820 54.847 55.803 -0.226 0.000 0.853 2037 Q CB 1.952 30.515 28.738 -0.291 0.000 1.300 2037 Q HN 0.814 nan 8.270 nan 0.000 0.448 2038 Q N 3.273 122.999 119.800 -0.123 0.000 2.285 2038 Q HA 0.384 4.724 4.340 -0.000 0.000 0.269 2038 Q C -1.625 174.361 176.000 -0.023 0.000 1.030 2038 Q CA -0.564 55.238 55.803 -0.001 0.000 0.788 2038 Q CB 1.743 30.560 28.738 0.133 0.000 1.266 2038 Q HN 0.535 nan 8.270 nan 0.000 0.438 2039 K N 3.533 123.932 120.400 -0.002 0.000 2.118 2039 K HA 0.507 4.827 4.320 -0.000 0.000 0.254 2039 K C -2.526 174.091 176.600 0.029 0.000 0.961 2039 K CA -2.035 54.263 56.287 0.018 0.000 0.876 2039 K CB 1.232 33.745 32.500 0.023 0.000 1.077 2039 K HN 0.402 nan 8.250 nan 0.000 0.440 2040 P HA -0.076 nan 4.420 nan 0.000 0.261 2040 P C 0.530 177.844 177.300 0.024 0.000 1.183 2040 P CA 1.027 64.149 63.100 0.037 0.000 0.761 2040 P CB 0.367 32.093 31.700 0.042 0.000 0.785 2041 G N 1.824 110.634 108.800 0.018 0.000 2.179 2041 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.260 2041 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.260 2041 G C 0.041 174.942 174.900 0.002 0.000 0.977 2041 G CA -0.180 44.925 45.100 0.008 0.000 0.641 2041 G HN 0.581 nan 8.290 nan 0.000 0.533 2042 Q N -0.158 119.643 119.800 0.003 0.000 2.351 2042 Q HA 0.740 5.080 4.340 -0.000 0.000 0.273 2042 Q C 0.342 176.335 176.000 -0.012 0.000 1.077 2042 Q CA -0.385 55.417 55.803 -0.002 0.000 0.843 2042 Q CB 1.932 30.673 28.738 0.005 0.000 1.367 2042 Q HN 0.701 nan 8.270 nan 0.000 0.449 2043 A N 1.869 124.679 122.820 -0.018 0.000 2.425 2043 A HA 0.402 4.721 4.320 -0.000 0.000 0.242 2043 A C -2.186 175.388 177.584 -0.017 0.000 1.077 2043 A CA -0.910 51.107 52.037 -0.032 0.000 0.781 2043 A CB -0.524 18.458 19.000 -0.029 0.000 1.020 2043 A HN 0.391 nan 8.150 nan 0.000 0.494 2044 P HA 0.179 nan 4.420 nan 0.000 0.269 2044 P C -0.392 176.963 177.300 0.092 0.000 1.217 2044 P CA 0.043 63.156 63.100 0.021 0.000 0.783 2044 P CB 0.380 32.023 31.700 -0.093 0.000 0.898 2045 R N 2.399 122.996 120.500 0.162 0.000 2.513 2045 R HA 0.423 4.762 4.340 -0.000 0.000 0.301 2045 R C -1.238 175.189 176.300 0.212 0.000 0.968 2045 R CA -1.017 55.167 56.100 0.141 0.000 0.872 2045 R CB 0.729 31.052 30.300 0.039 0.000 1.177 2045 R HN 0.349 nan 8.270 nan 0.000 0.444 2046 L N 5.630 126.966 121.223 0.189 0.000 2.410 2046 L HA 0.164 4.504 4.340 -0.000 0.000 0.273 2046 L C -0.079 176.758 176.870 -0.056 0.000 1.144 2046 L CA 0.500 55.337 54.840 -0.005 0.000 0.863 2046 L CB 0.783 42.849 42.059 0.011 0.000 1.140 2046 L HN 0.868 nan 8.230 nan 0.000 0.463 2047 L N 5.312 126.472 121.223 -0.105 0.000 2.433 2047 L HA 0.328 4.668 4.340 -0.000 0.000 0.200 2047 L C -0.017 176.839 176.870 -0.023 0.000 1.059 2047 L CA 0.052 54.827 54.840 -0.109 0.000 0.835 2047 L CB 0.125 42.091 42.059 -0.155 0.000 1.076 2047 L HN 0.443 nan 8.230 nan 0.000 0.481 2048 I N -0.398 120.193 120.570 0.035 0.000 2.656 2048 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 2048 I C -1.233 174.952 176.117 0.114 0.000 1.144 2048 I CA -0.606 60.737 61.300 0.073 0.000 1.038 2048 I CB 2.010 40.122 38.000 0.186 0.000 1.244 2048 I HN 0.020 nan 8.210 nan 0.000 0.420 2049 Y N 0.841 121.158 120.300 0.029 0.000 2.605 2049 Y HA 0.759 5.309 4.550 -0.000 0.000 0.343 2049 Y C 0.782 176.740 175.900 0.098 0.000 1.036 2049 Y CA -1.086 57.044 58.100 0.050 0.000 1.065 2049 Y CB 1.429 39.890 38.460 0.001 0.000 1.288 2049 Y HN 0.787 nan 8.280 nan 0.000 0.481 2050 G N 0.562 109.524 108.800 0.271 0.000 2.249 2050 G HA2 0.034 3.994 3.960 -0.000 0.000 0.273 2050 G HA3 0.034 3.994 3.960 -0.000 0.000 0.273 2050 G C 0.963 175.890 174.900 0.045 0.000 1.036 2050 G CA 1.327 46.504 45.100 0.128 0.000 0.824 2050 G HN 2.333 nan 8.290 nan 0.000 0.504 2051 A N -2.457 120.393 122.820 0.051 0.000 3.292 2051 A HA -0.155 4.165 4.320 -0.000 0.000 0.241 2051 A C 2.282 179.969 177.584 0.171 0.000 0.569 2051 A CA 3.318 55.444 52.037 0.147 0.000 1.149 2051 A CB -1.779 17.401 19.000 0.299 0.000 1.321 2051 A HN 2.462 nan 8.150 nan 0.000 0.679 2052 S N -2.828 112.903 115.700 0.052 0.000 2.817 2052 S HA 0.404 4.874 4.470 -0.000 0.000 0.262 2052 S C 0.242 174.790 174.600 -0.086 0.000 1.051 2052 S CA 0.889 59.099 58.200 0.016 0.000 1.185 2052 S CB 0.084 63.302 63.200 0.029 0.000 1.152 2052 S HN 0.907 nan 8.310 nan 0.000 0.653 2053 T N 3.117 117.529 114.554 -0.236 0.000 2.771 2053 T HA 0.412 4.761 4.350 -0.000 0.000 0.291 2053 T C -0.223 174.241 174.700 -0.394 0.000 0.954 2053 T CA -0.336 61.526 62.100 -0.396 0.000 1.045 2053 T CB 1.120 69.552 68.868 -0.728 0.000 0.917 2053 T HN 0.271 nan 8.240 nan 0.000 0.484 2054 R N 2.061 122.450 120.500 -0.184 0.000 2.347 2054 R HA 0.510 4.850 4.340 -0.000 0.000 0.304 2054 R C 0.409 176.711 176.300 0.003 0.000 1.072 2054 R CA -0.327 55.732 56.100 -0.068 0.000 0.980 2054 R CB 0.305 30.600 30.300 -0.008 0.000 0.986 2054 R HN 0.810 nan 8.270 nan 0.000 0.448 2055 A N 2.847 125.722 122.820 0.091 0.000 2.366 2055 A HA 0.152 4.472 4.320 -0.000 0.000 0.249 2055 A C 0.087 177.731 177.584 0.100 0.000 1.084 2055 A CA -0.191 51.966 52.037 0.199 0.000 0.794 2055 A CB 0.169 19.269 19.000 0.166 0.000 1.034 2055 A HN 0.857 nan 8.150 nan 0.000 0.491 2056 T N -0.910 113.702 114.554 0.097 0.000 2.946 2056 T HA 0.409 4.759 4.350 -0.000 0.000 0.311 2056 T C 1.295 176.017 174.700 0.037 0.000 1.063 2056 T CA 0.502 62.636 62.100 0.058 0.000 1.139 2056 T CB 0.586 69.482 68.868 0.047 0.000 0.994 2056 T HN 2.456 nan 8.240 nan 0.000 0.547 2057 G N 1.315 110.135 108.800 0.032 0.000 2.184 2057 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 2057 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 2057 G C 0.099 175.012 174.900 0.021 0.000 0.975 2057 G CA -0.022 45.094 45.100 0.026 0.000 0.642 2057 G HN 1.133 nan 8.290 nan 0.000 0.536 2058 V N 3.414 123.339 119.914 0.017 0.000 2.406 2058 V HA 0.470 4.590 4.120 -0.000 0.000 0.272 2058 V C -0.852 175.295 176.094 0.088 0.000 1.043 2058 V CA -1.274 61.029 62.300 0.004 0.000 0.915 2058 V CB 1.329 33.117 31.823 -0.058 0.000 0.988 2058 V HN 0.271 nan 8.190 nan 0.000 0.466 2059 P HA 0.198 nan 4.420 nan 0.000 0.272 2059 P C 0.453 177.864 177.300 0.186 0.000 1.240 2059 P CA -0.356 62.847 63.100 0.172 0.000 0.791 2059 P CB 1.117 32.929 31.700 0.187 0.000 0.978 2060 A N 2.170 125.044 122.820 0.089 0.000 2.168 2060 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 2060 A C 2.016 179.605 177.584 0.008 0.000 1.152 2060 A CA 0.850 52.916 52.037 0.050 0.000 0.716 2060 A CB -0.884 18.127 19.000 0.018 0.000 0.794 2060 A HN 0.668 nan 8.150 nan 0.000 0.465 2061 R N -1.629 118.847 120.500 -0.040 0.000 2.237 2061 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 2061 R C -0.595 175.519 176.300 -0.310 0.000 1.080 2061 R CA 0.408 56.393 56.100 -0.193 0.000 0.995 2061 R CB -0.487 29.645 30.300 -0.280 0.000 0.875 2061 R HN 0.332 nan 8.270 nan 0.000 0.462 2062 F N 2.289 122.192 119.950 -0.079 0.000 2.411 2062 F HA 0.255 4.782 4.527 -0.000 0.000 0.355 2062 F C 0.284 176.019 175.800 -0.108 0.000 1.117 2062 F CA -0.337 57.599 58.000 -0.108 0.000 1.139 2062 F CB 1.550 40.507 39.000 -0.072 0.000 1.120 2062 F HN 0.060 nan 8.300 nan 0.000 0.493 2063 S N 1.783 117.484 115.700 0.001 0.000 2.548 2063 S HA 0.872 5.342 4.470 -0.000 0.000 0.276 2063 S C -0.575 173.980 174.600 -0.074 0.000 1.129 2063 S CA -0.878 57.306 58.200 -0.026 0.000 0.931 2063 S CB 1.643 64.818 63.200 -0.042 0.000 1.068 2063 S HN 0.846 nan 8.310 nan 0.000 0.480 2064 G N 0.353 109.137 108.800 -0.027 0.000 2.420 2064 G HA2 0.682 4.642 3.960 -0.000 0.000 0.331 2064 G HA3 0.682 4.642 3.960 -0.000 0.000 0.331 2064 G C -0.886 174.065 174.900 0.086 0.000 1.168 2064 G CA -0.705 44.405 45.100 0.017 0.000 0.936 2064 G HN 0.920 nan 8.290 nan 0.000 0.479 2065 S N -0.688 115.106 115.700 0.157 0.000 2.651 2065 S HA 0.912 5.382 4.470 -0.000 0.000 0.279 2065 S C 0.007 174.733 174.600 0.211 0.000 1.148 2065 S CA 0.693 58.973 58.200 0.134 0.000 0.837 2065 S CB 1.397 64.627 63.200 0.050 0.000 1.138 2065 S HN 2.497 nan 8.310 nan 0.000 0.478 2066 G N 1.025 109.867 108.800 0.071 0.000 2.541 2066 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 2066 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 2066 G C -0.553 174.218 174.900 -0.215 0.000 1.286 2066 G CA 0.090 45.101 45.100 -0.149 0.000 0.894 2066 G HN 2.044 nan 8.290 nan 0.000 0.575 2067 S N -1.286 114.068 115.700 -0.576 0.000 2.611 2067 S HA 0.966 5.436 4.470 -0.000 0.000 0.268 2067 S C 1.203 175.529 174.600 -0.458 0.000 1.156 2067 S CA 0.699 58.693 58.200 -0.343 0.000 0.817 2067 S CB 1.229 64.389 63.200 -0.067 0.000 1.122 2067 S HN 3.142 nan 8.310 nan 0.000 0.466 2068 G N 1.551 110.287 108.800 -0.107 0.000 2.889 2068 G HA2 0.016 3.976 3.960 -0.000 0.000 0.308 2068 G HA3 0.016 3.976 3.960 -0.000 0.000 0.308 2068 G C 0.771 175.664 174.900 -0.012 0.000 1.248 2068 G CA 1.310 46.376 45.100 -0.057 0.000 0.982 2068 G HN 2.174 nan 8.290 nan 0.000 0.571 2069 A N 0.313 123.054 122.820 -0.131 0.000 2.551 2069 A HA 0.673 4.993 4.320 -0.000 0.000 0.252 2069 A C 0.391 177.942 177.584 -0.054 0.000 1.199 2069 A CA 1.505 53.545 52.037 0.005 0.000 0.972 2069 A CB 0.436 19.445 19.000 0.015 0.000 1.153 2069 A HN 0.818 nan 8.150 nan 0.000 0.559 2070 E N -0.592 119.376 120.200 -0.386 0.000 2.263 2070 E HA 0.639 4.989 4.350 -0.000 0.000 0.268 2070 E C -1.841 174.433 176.600 -0.543 0.000 0.884 2070 E CA -0.446 55.803 56.400 -0.252 0.000 0.766 2070 E CB 1.244 30.860 29.700 -0.140 0.000 1.196 2070 E HN 0.177 nan 8.360 nan 0.000 0.416 2071 F N 1.023 121.045 119.950 0.120 0.000 2.599 2071 F HA 0.538 5.065 4.527 -0.000 0.000 0.311 2071 F C -0.179 175.808 175.800 0.313 0.000 1.076 2071 F CA -0.596 57.529 58.000 0.210 0.000 0.937 2071 F CB 2.762 41.899 39.000 0.229 0.000 1.282 2071 F HN 0.187 nan 8.300 nan 0.000 0.460 2072 T N 2.720 117.554 114.554 0.465 0.000 2.912 2072 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 2072 T C -1.781 172.892 174.700 -0.045 0.000 1.052 2072 T CA -0.490 61.742 62.100 0.220 0.000 0.996 2072 T CB 1.924 70.833 68.868 0.068 0.000 1.070 2072 T HN 0.438 nan 8.240 nan 0.000 0.465 2073 L N 3.025 123.943 121.223 -0.508 0.000 2.305 2073 L HA 0.697 5.036 4.340 -0.000 0.000 0.284 2073 L C -0.517 176.071 176.870 -0.471 0.000 1.013 2073 L CA 0.134 54.476 54.840 -0.829 0.000 0.819 2073 L CB 1.450 42.481 42.059 -1.714 0.000 1.227 2073 L HN 0.654 nan 8.230 nan 0.000 0.417 2074 T N 6.404 120.762 114.554 -0.327 0.000 2.807 2074 T HA 0.611 4.960 4.350 -0.000 0.000 0.279 2074 T C -0.241 174.275 174.700 -0.306 0.000 0.993 2074 T CA -0.123 61.817 62.100 -0.266 0.000 0.970 2074 T CB 0.927 69.689 68.868 -0.178 0.000 0.950 2074 T HN 0.414 nan 8.240 nan 0.000 0.441 2075 I N 2.814 123.161 120.570 -0.371 0.000 2.354 2075 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 2075 I C 1.480 177.380 176.117 -0.362 0.000 1.007 2075 I CA -0.608 60.389 61.300 -0.505 0.000 1.167 2075 I CB 1.756 39.359 38.000 -0.662 0.000 1.320 2075 I HN 0.749 nan 8.210 nan 0.000 0.458 2076 S N 2.714 118.228 115.700 -0.311 0.000 2.453 2076 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 2076 S C 0.849 175.344 174.600 -0.176 0.000 1.005 2076 S CA 0.306 58.384 58.200 -0.203 0.000 0.949 2076 S CB 0.103 63.209 63.200 -0.157 0.000 0.774 2076 S HN 0.595 nan 8.310 nan 0.000 0.510 2077 S N 0.288 115.862 115.700 -0.210 0.000 2.382 2077 S HA 0.391 4.860 4.470 -0.000 0.000 0.228 2077 S C -0.831 173.660 174.600 -0.183 0.000 0.996 2077 S CA -0.755 57.352 58.200 -0.155 0.000 1.094 2077 S CB 0.063 63.199 63.200 -0.106 0.000 1.209 2077 S HN 0.426 nan 8.310 nan 0.000 0.420 2078 L N 4.883 125.992 121.223 -0.190 0.000 2.534 2078 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 2078 L C 0.567 177.372 176.870 -0.108 0.000 1.178 2078 L CA 0.023 54.711 54.840 -0.254 0.000 0.907 2078 L CB 0.402 42.251 42.059 -0.350 0.000 1.164 2078 L HN 0.589 nan 8.230 nan 0.000 0.482 2079 Q N 1.602 121.341 119.800 -0.103 0.000 2.193 2079 Q HA 0.137 4.476 4.340 -0.000 0.000 0.246 2079 Q C 1.075 177.165 176.000 0.149 0.000 0.959 2079 Q CA -0.275 55.547 55.803 0.031 0.000 0.904 2079 Q CB 1.413 30.165 28.738 0.023 0.000 1.238 2079 Q HN 0.656 nan 8.270 nan 0.000 0.469 2080 S N 1.125 116.951 115.700 0.210 0.000 2.380 2080 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 2080 S C 1.243 176.023 174.600 0.300 0.000 1.043 2080 S CA 2.128 60.498 58.200 0.284 0.000 1.038 2080 S CB 0.033 63.316 63.200 0.139 0.000 0.872 2080 S HN 0.645 nan 8.310 nan 0.000 0.456 2081 E N 0.093 120.403 120.200 0.183 0.000 2.502 2081 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 2081 E C 0.403 177.107 176.600 0.174 0.000 1.062 2081 E CA 0.620 57.117 56.400 0.162 0.000 0.867 2081 E CB -0.381 29.391 29.700 0.120 0.000 0.888 2081 E HN 0.553 nan 8.360 nan 0.000 0.510 2082 D N 0.418 120.891 120.400 0.122 0.000 2.349 2082 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 2082 D C -0.323 175.999 176.300 0.036 0.000 1.016 2082 D CA 0.085 54.145 54.000 0.100 0.000 0.870 2082 D CB -0.219 40.522 40.800 -0.098 0.000 0.917 2082 D HN 0.136 nan 8.370 nan 0.000 0.524 2083 F N 1.247 121.305 119.950 0.181 0.000 2.444 2083 F HA 0.454 4.981 4.527 -0.000 0.000 0.360 2083 F C 0.913 176.799 175.800 0.144 0.000 1.106 2083 F CA -0.259 57.843 58.000 0.171 0.000 1.170 2083 F CB 0.744 39.804 39.000 0.101 0.000 1.113 2083 F HN -0.159 nan 8.300 nan 0.000 0.521 2084 A N 1.952 124.951 122.820 0.299 0.000 2.457 2084 A HA 0.716 5.036 4.320 -0.000 0.000 0.305 2084 A C -1.709 175.912 177.584 0.061 0.000 1.110 2084 A CA -0.797 51.294 52.037 0.091 0.000 0.616 2084 A CB 0.468 19.398 19.000 -0.117 0.000 1.371 2084 A HN 0.248 nan 8.150 nan 0.000 0.525 2085 V N 0.487 120.347 119.914 -0.089 0.000 2.481 2085 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 2085 V C -1.176 174.726 176.094 -0.321 0.000 1.042 2085 V CA -0.045 62.188 62.300 -0.113 0.000 0.928 2085 V CB 0.899 32.643 31.823 -0.132 0.000 0.986 2085 V HN 0.648 nan 8.190 nan 0.000 0.462 2086 Y N 3.433 123.670 120.300 -0.106 0.000 2.364 2086 Y HA 0.631 5.181 4.550 -0.000 0.000 0.340 2086 Y C -0.610 175.272 175.900 -0.030 0.000 0.975 2086 Y CA -0.560 57.578 58.100 0.064 0.000 1.089 2086 Y CB 1.702 40.279 38.460 0.196 0.000 1.192 2086 Y HN 0.518 nan 8.280 nan 0.000 0.454 2087 Y N 1.869 122.451 120.300 0.471 0.000 2.393 2087 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 2087 Y C 0.101 176.208 175.900 0.344 0.000 0.988 2087 Y CA -1.460 56.865 58.100 0.374 0.000 1.078 2087 Y CB 1.366 39.992 38.460 0.276 0.000 1.203 2087 Y HN 0.738 nan 8.280 nan 0.000 0.453 2088 c N 2.038 120.739 118.600 0.170 0.000 2.365 2088 c HA 0.771 5.341 4.570 -0.000 0.000 0.349 2088 c C -0.529 173.565 174.090 0.006 0.000 1.191 2088 c CA -0.681 55.465 56.329 -0.305 0.000 2.114 2088 c CB 1.188 43.112 42.510 -0.976 0.000 2.367 2088 c HN 0.887 nan 8.230 nan 0.000 0.530 2089 Q N 1.795 121.524 119.800 -0.119 0.000 2.285 2089 Q HA 0.277 4.617 4.340 -0.000 0.000 0.269 2089 Q C -1.269 174.578 176.000 -0.255 0.000 1.030 2089 Q CA -0.130 55.529 55.803 -0.239 0.000 0.788 2089 Q CB 1.826 30.437 28.738 -0.211 0.000 1.266 2089 Q HN 0.924 nan 8.270 nan 0.000 0.438 2090 Q N 3.807 123.434 119.800 -0.288 0.000 2.279 2090 Q HA 0.107 4.446 4.340 -0.000 0.000 0.256 2090 Q C -1.435 174.416 176.000 -0.248 0.000 0.937 2090 Q CA -0.033 55.600 55.803 -0.284 0.000 0.933 2090 Q CB 0.432 29.061 28.738 -0.182 0.000 1.189 2090 Q HN 0.786 nan 8.270 nan 0.000 0.417 2091 Y N 2.304 122.341 120.300 -0.439 0.000 2.658 2091 Y HA 0.396 4.945 4.550 -0.000 0.000 0.273 2091 Y C 0.414 176.081 175.900 -0.388 0.000 0.992 2091 Y CA -0.664 56.930 58.100 -0.844 0.000 1.105 2091 Y CB -0.199 37.514 38.460 -1.245 0.000 1.188 2091 Y HN 0.615 nan 8.280 nan 0.000 0.616 2092 N N 1.373 119.950 118.700 -0.204 0.000 2.395 2092 N HA -0.101 4.638 4.740 -0.000 0.000 0.175 2092 N C -0.283 175.318 175.510 0.152 0.000 1.029 2092 N CA 0.387 53.397 53.050 -0.066 0.000 0.897 2092 N CB 0.222 38.653 38.487 -0.093 0.000 0.991 2092 N HN 0.592 nan 8.380 nan 0.000 0.441 2093 N N -0.057 118.794 118.700 0.251 0.000 2.467 2093 N HA 0.005 4.745 4.740 -0.000 0.000 0.262 2093 N C -1.040 174.710 175.510 0.400 0.000 1.234 2093 N CA -0.146 53.060 53.050 0.260 0.000 0.952 2093 N CB 0.413 38.994 38.487 0.157 0.000 1.158 2093 N HN 0.154 nan 8.380 nan 0.000 0.463 2094 W N 1.077 122.426 121.300 0.082 0.000 3.211 2094 W HA 0.332 4.992 4.660 -0.000 0.000 0.335 2094 W C -2.509 174.022 176.519 0.021 0.000 1.113 2094 W CA -1.422 55.956 57.345 0.054 0.000 1.235 2094 W CB 1.200 30.697 29.460 0.062 0.000 1.365 2094 W HN 0.512 nan 8.180 nan 0.000 0.476 2095 P HA 0.131 nan 4.420 nan 0.000 0.267 2095 P C -2.514 174.424 177.300 -0.603 0.000 1.201 2095 P CA -0.436 62.019 63.100 -1.076 0.000 0.775 2095 P CB -0.075 31.217 31.700 -0.681 0.000 0.854 2096 P HA 0.186 nan 4.420 nan 0.000 0.276 2096 P C -0.615 176.356 177.300 -0.548 0.000 1.243 2096 P CA 0.037 62.779 63.100 -0.597 0.000 0.768 2096 P CB 0.735 31.915 31.700 -0.866 0.000 0.856 2097 R N 3.093 123.385 120.500 -0.347 0.000 2.655 2097 R HA 0.265 4.605 4.340 -0.000 0.000 0.261 2097 R C -0.482 175.821 176.300 0.005 0.000 1.624 2097 R CA -0.543 55.446 56.100 -0.186 0.000 1.655 2097 R CB 0.235 30.476 30.300 -0.097 0.000 1.356 2097 R HN 0.391 nan 8.270 nan 0.000 0.684 2098 Y N 0.929 121.201 120.300 -0.047 0.000 2.397 2098 Y HA 0.240 4.790 4.550 -0.000 0.000 0.335 2098 Y C 1.433 177.247 175.900 -0.143 0.000 1.213 2098 Y CA -0.701 57.347 58.100 -0.086 0.000 1.391 2098 Y CB 0.784 39.191 38.460 -0.089 0.000 1.293 2098 Y HN 0.263 nan 8.280 nan 0.000 0.557 2099 T N -0.671 113.852 114.554 -0.052 0.000 2.896 2099 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 2099 T C -1.129 173.406 174.700 -0.275 0.000 1.108 2099 T CA -0.920 61.127 62.100 -0.088 0.000 1.004 2099 T CB 1.427 70.298 68.868 0.004 0.000 1.159 2099 T HN 0.200 nan 8.240 nan 0.000 0.499 2100 F N 0.291 120.253 119.950 0.021 0.000 2.507 2100 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 2100 F C 1.281 177.114 175.800 0.056 0.000 1.068 2100 F CA -0.525 57.488 58.000 0.021 0.000 0.965 2100 F CB 1.676 40.653 39.000 -0.038 0.000 1.192 2100 F HN 1.025 nan 8.300 nan 0.000 0.476 2101 G N 0.527 109.498 108.800 0.284 0.000 2.667 2101 G HA2 0.165 4.125 3.960 -0.000 0.000 0.250 2101 G HA3 0.165 4.125 3.960 -0.000 0.000 0.250 2101 G C 0.212 175.313 174.900 0.335 0.000 1.212 2101 G CA -0.390 44.851 45.100 0.236 0.000 0.874 2101 G HN 0.546 nan 8.290 nan 0.000 0.561 2102 Q N -0.206 119.745 119.800 0.250 0.000 2.365 2102 Q HA 0.229 4.569 4.340 -0.000 0.000 0.203 2102 Q C 1.195 177.345 176.000 0.250 0.000 0.929 2102 Q CA 0.660 56.619 55.803 0.259 0.000 0.948 2102 Q CB 0.085 28.921 28.738 0.163 0.000 1.043 2102 Q HN 1.203 nan 8.270 nan 0.000 0.505 2103 G N 0.458 109.353 108.800 0.159 0.000 2.721 2103 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 2103 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 2103 G C -0.693 174.183 174.900 -0.039 0.000 1.236 2103 G CA -0.542 44.426 45.100 -0.221 0.000 0.786 2103 G HN 0.061 nan 8.290 nan 0.000 0.616 2104 T N 1.569 116.122 114.554 -0.001 0.000 2.786 2104 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 2104 T C 0.520 175.286 174.700 0.110 0.000 0.992 2104 T CA -0.570 61.586 62.100 0.093 0.000 0.954 2104 T CB 1.337 70.299 68.868 0.158 0.000 0.934 2104 T HN 0.717 nan 8.240 nan 0.000 0.440 2105 R N 3.325 123.886 120.500 0.103 0.000 2.216 2105 R HA 0.414 4.754 4.340 -0.000 0.000 0.332 2105 R C -0.837 175.581 176.300 0.197 0.000 1.056 2105 R CA -0.733 55.452 56.100 0.141 0.000 0.901 2105 R CB 0.156 30.525 30.300 0.116 0.000 1.039 2105 R HN 0.322 nan 8.270 nan 0.000 0.456 2106 L N 5.322 126.709 121.223 0.274 0.000 2.255 2106 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 2106 L C -0.796 176.338 176.870 0.441 0.000 1.046 2106 L CA -0.059 54.959 54.840 0.297 0.000 0.816 2106 L CB 0.967 43.172 42.059 0.242 0.000 1.197 2106 L HN 0.743 nan 8.230 nan 0.000 0.427 2107 E N 4.209 124.661 120.200 0.422 0.000 2.320 2107 E HA 0.587 4.937 4.350 -0.000 0.000 0.264 2107 E C -0.934 175.807 176.600 0.235 0.000 0.923 2107 E CA -0.816 55.804 56.400 0.366 0.000 0.796 2107 E CB 1.330 31.219 29.700 0.314 0.000 1.262 2107 E HN 0.472 nan 8.360 nan 0.000 0.428 2108 I N 1.498 121.936 120.570 -0.219 0.000 2.452 2108 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 2108 I C 0.357 176.372 176.117 -0.169 0.000 1.079 2108 I CA -0.400 60.609 61.300 -0.485 0.000 1.387 2108 I CB 0.575 38.111 38.000 -0.773 0.000 1.404 2108 I HN 0.464 nan 8.210 nan 0.000 0.522 2109 K N 8.176 128.534 120.400 -0.069 0.000 2.312 2109 K HA 0.367 4.687 4.320 -0.000 0.000 0.287 2109 K C -0.311 176.133 176.600 -0.261 0.000 1.062 2109 K CA -0.443 55.811 56.287 -0.056 0.000 0.934 2109 K CB 0.635 33.178 32.500 0.071 0.000 1.027 2109 K HN 0.681 nan 8.250 nan 0.000 0.478 2110 R N 0.757 120.910 120.500 -0.579 0.000 2.922 2110 R HA 0.402 4.742 4.340 -0.000 0.000 0.256 2110 R C -0.633 175.501 176.300 -0.277 0.000 1.138 2110 R CA -0.997 54.833 56.100 -0.450 0.000 0.995 2110 R CB 0.285 30.265 30.300 -0.533 0.000 1.226 2110 R HN 0.513 nan 8.270 nan 0.000 0.481 2111 T N -1.192 113.292 114.554 -0.115 0.000 2.813 2111 T HA 0.246 4.596 4.350 -0.000 0.000 0.297 2111 T C 0.619 175.410 174.700 0.152 0.000 1.036 2111 T CA -0.826 61.293 62.100 0.031 0.000 1.044 2111 T CB 0.774 69.656 68.868 0.023 0.000 0.993 2111 T HN 0.296 nan 8.240 nan 0.000 0.535 2112 V N 1.496 121.538 119.914 0.214 0.000 2.673 2112 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 2112 V C 0.720 176.965 176.094 0.251 0.000 1.046 2112 V CA 0.021 62.497 62.300 0.295 0.000 1.126 2112 V CB -0.024 31.922 31.823 0.205 0.000 0.934 2112 V HN 1.229 nan 8.190 nan 0.000 0.487 2113 A N 4.569 127.587 122.820 0.331 0.000 2.357 2113 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 2113 A C 0.038 177.751 177.584 0.215 0.000 1.121 2113 A CA -0.218 51.957 52.037 0.230 0.000 0.742 2113 A CB 1.084 20.203 19.000 0.199 0.000 1.181 2113 A HN 1.303 nan 8.150 nan 0.000 0.454 2114 A N 4.457 127.357 122.820 0.133 0.000 2.462 2114 A HA 0.656 4.976 4.320 -0.000 0.000 0.243 2114 A C -2.116 175.448 177.584 -0.033 0.000 1.076 2114 A CA -1.058 50.995 52.037 0.027 0.000 0.773 2114 A CB -0.352 18.673 19.000 0.042 0.000 1.010 2114 A HN 0.610 nan 8.150 nan 0.000 0.493 2115 P HA 0.188 nan 4.420 nan 0.000 0.274 2115 P C -0.590 176.666 177.300 -0.074 0.000 1.231 2115 P CA -0.164 62.892 63.100 -0.074 0.000 0.790 2115 P CB 0.857 32.358 31.700 -0.332 0.000 0.951 2116 S N 0.826 116.518 115.700 -0.012 0.000 2.475 2116 S HA 0.336 4.805 4.470 -0.000 0.000 0.281 2116 S C 0.148 174.577 174.600 -0.284 0.000 1.198 2116 S CA -0.615 57.490 58.200 -0.158 0.000 1.063 2116 S CB 0.544 63.728 63.200 -0.026 0.000 0.972 2116 S HN 0.195 nan 8.310 nan 0.000 0.486 2117 V N 4.467 124.086 119.914 -0.491 0.000 2.427 2117 V HA 0.570 4.690 4.120 -0.000 0.000 0.286 2117 V C -0.809 174.879 176.094 -0.677 0.000 1.034 2117 V CA -0.537 61.527 62.300 -0.393 0.000 0.893 2117 V CB 0.568 32.230 31.823 -0.269 0.000 0.982 2117 V HN 0.764 nan 8.190 nan 0.000 0.452 2118 F N 4.208 124.104 119.950 -0.090 0.000 2.565 2118 F HA 0.661 5.187 4.527 -0.000 0.000 0.313 2118 F C -0.186 175.430 175.800 -0.305 0.000 1.091 2118 F CA -0.592 57.272 58.000 -0.227 0.000 0.915 2118 F CB 1.968 40.813 39.000 -0.259 0.000 1.208 2118 F HN 0.312 nan 8.300 nan 0.000 0.453 2119 I N 2.654 123.091 120.570 -0.221 0.000 2.530 2119 I HA 0.563 4.733 4.170 -0.000 0.000 0.297 2119 I C -1.678 174.228 176.117 -0.350 0.000 1.011 2119 I CA -0.719 60.516 61.300 -0.108 0.000 1.107 2119 I CB 1.351 39.439 38.000 0.146 0.000 1.285 2119 I HN 0.433 nan 8.210 nan 0.000 0.436 2120 F N 7.836 127.908 119.950 0.203 0.000 2.477 2120 F HA 0.523 5.049 4.527 -0.000 0.000 0.335 2120 F C -2.172 173.602 175.800 -0.044 0.000 1.130 2120 F CA -2.258 55.772 58.000 0.050 0.000 0.948 2120 F CB 1.260 40.288 39.000 0.047 0.000 1.154 2120 F HN 0.245 nan 8.300 nan 0.000 0.439 2121 P HA 0.191 nan 4.420 nan 0.000 0.274 2121 P C -2.619 174.574 177.300 -0.177 0.000 1.237 2121 P CA -1.528 61.281 63.100 -0.486 0.000 0.793 2121 P CB 0.146 31.224 31.700 -1.036 0.000 0.977 2122 P HA 0.005 nan 4.420 nan 0.000 0.268 2122 P C 0.194 177.403 177.300 -0.152 0.000 1.205 2122 P CA 0.219 63.195 63.100 -0.207 0.000 0.771 2122 P CB 0.204 31.663 31.700 -0.402 0.000 0.858 2123 S N 1.053 116.685 115.700 -0.115 0.000 2.593 2123 S HA 0.091 4.561 4.470 -0.000 0.000 0.269 2123 S C 0.790 175.348 174.600 -0.071 0.000 1.334 2123 S CA -0.297 57.855 58.200 -0.080 0.000 1.015 2123 S CB 0.409 63.567 63.200 -0.069 0.000 0.912 2123 S HN 0.299 nan 8.310 nan 0.000 0.541 2124 D N 0.660 121.033 120.400 -0.044 0.000 2.178 2124 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 2124 D C 1.710 177.991 176.300 -0.031 0.000 0.980 2124 D CA 1.317 55.301 54.000 -0.027 0.000 0.842 2124 D CB -0.245 40.548 40.800 -0.012 0.000 0.948 2124 D HN 0.851 nan 8.370 nan 0.000 0.472 2125 E N 0.223 120.401 120.200 -0.036 0.000 2.106 2125 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 2125 E C 1.910 178.485 176.600 -0.043 0.000 0.984 2125 E CA 0.677 57.056 56.400 -0.035 0.000 0.806 2125 E CB 0.135 29.814 29.700 -0.035 0.000 0.750 2125 E HN 0.282 nan 8.360 nan 0.000 0.458 2126 Q N -0.068 119.696 119.800 -0.060 0.000 2.096 2126 Q HA -0.139 4.201 4.340 -0.000 0.000 0.197 2126 Q C 2.213 178.168 176.000 -0.075 0.000 0.964 2126 Q CA 0.586 56.346 55.803 -0.072 0.000 0.838 2126 Q CB 0.097 28.778 28.738 -0.095 0.000 0.906 2126 Q HN 0.225 nan 8.270 nan 0.000 0.444 2127 L N 1.460 122.634 121.223 -0.083 0.000 2.043 2127 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 2127 L C 2.344 179.199 176.870 -0.026 0.000 1.075 2127 L CA 1.837 56.640 54.840 -0.062 0.000 0.752 2127 L CB -0.748 41.288 42.059 -0.038 0.000 0.891 2127 L HN 0.153 nan 8.230 nan 0.000 0.432 2128 K N -0.334 120.053 120.400 -0.022 0.000 2.152 2128 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 2128 K C 2.041 178.633 176.600 -0.015 0.000 1.048 2128 K CA 1.540 57.819 56.287 -0.012 0.000 0.933 2128 K CB -0.239 32.253 32.500 -0.014 0.000 0.721 2128 K HN 0.452 nan 8.250 nan 0.000 0.447 2129 S N -1.771 113.914 115.700 -0.024 0.000 2.593 2129 S HA 0.188 4.658 4.470 -0.000 0.000 0.217 2129 S C 1.247 175.835 174.600 -0.021 0.000 0.966 2129 S CA 0.271 58.457 58.200 -0.023 0.000 0.914 2129 S CB 0.176 63.359 63.200 -0.029 0.000 0.776 2129 S HN 0.515 nan 8.310 nan 0.000 0.523 2130 G N 0.632 109.419 108.800 -0.020 0.000 2.157 2130 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.239 2130 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.239 2130 G C 0.088 174.976 174.900 -0.021 0.000 0.982 2130 G CA 0.083 45.176 45.100 -0.012 0.000 0.650 2130 G HN 1.228 nan 8.290 nan 0.000 0.527 2131 T N -2.287 112.238 114.554 -0.048 0.000 2.903 2131 T HA 0.871 5.221 4.350 -0.000 0.000 0.299 2131 T C -0.469 174.147 174.700 -0.140 0.000 1.093 2131 T CA 0.042 62.100 62.100 -0.070 0.000 1.002 2131 T CB 2.438 71.270 68.868 -0.059 0.000 1.127 2131 T HN 1.773 nan 8.240 nan 0.000 0.488 2132 A N 1.482 124.189 122.820 -0.188 0.000 2.375 2132 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 2132 A C -0.236 177.183 177.584 -0.276 0.000 1.160 2132 A CA -0.776 51.047 52.037 -0.356 0.000 0.747 2132 A CB 1.010 19.582 19.000 -0.714 0.000 1.170 2132 A HN 0.729 nan 8.150 nan 0.000 0.458 2133 S N 1.283 116.846 115.700 -0.228 0.000 2.433 2133 S HA 0.536 5.006 4.470 -0.000 0.000 0.310 2133 S C -0.165 174.357 174.600 -0.130 0.000 1.097 2133 S CA -0.469 57.634 58.200 -0.160 0.000 1.103 2133 S CB 1.256 64.395 63.200 -0.102 0.000 0.992 2133 S HN 0.587 nan 8.310 nan 0.000 0.469 2134 V N 4.067 123.908 119.914 -0.121 0.000 2.398 2134 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 2134 V C -0.212 175.984 176.094 0.171 0.000 1.026 2134 V CA -0.688 61.638 62.300 0.042 0.000 0.868 2134 V CB 1.506 33.358 31.823 0.047 0.000 0.982 2134 V HN 0.638 nan 8.190 nan 0.000 0.443 2135 V N 3.957 124.105 119.914 0.390 0.000 2.417 2135 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 2135 V C -0.156 176.321 176.094 0.638 0.000 1.024 2135 V CA -0.468 62.120 62.300 0.480 0.000 0.861 2135 V CB 1.733 33.766 31.823 0.351 0.000 0.985 2135 V HN 1.026 nan 8.190 nan 0.000 0.436 2136 c N 7.232 126.190 118.600 0.598 0.000 2.298 2136 c HA 0.776 5.346 4.570 -0.000 0.000 0.323 2136 c C -0.461 173.807 174.090 0.296 0.000 1.284 2136 c CA -0.618 55.909 56.329 0.331 0.000 1.577 2136 c CB 0.278 42.791 42.510 0.004 0.000 2.249 2136 c HN 0.829 nan 8.230 nan 0.000 0.497 2137 L N 7.015 128.421 121.223 0.306 0.000 2.296 2137 L HA 0.744 5.083 4.340 -0.000 0.000 0.286 2137 L C -1.162 175.859 176.870 0.252 0.000 1.023 2137 L CA -0.113 54.929 54.840 0.336 0.000 0.812 2137 L CB 1.274 43.630 42.059 0.494 0.000 1.223 2137 L HN 0.586 nan 8.230 nan 0.000 0.421 2138 L N 5.261 126.615 121.223 0.218 0.000 2.276 2138 L HA 0.510 4.849 4.340 -0.000 0.000 0.286 2138 L C -0.363 176.732 176.870 0.374 0.000 1.024 2138 L CA -0.036 54.903 54.840 0.164 0.000 0.826 2138 L CB 1.036 43.060 42.059 -0.057 0.000 1.211 2138 L HN 0.623 nan 8.230 nan 0.000 0.422 2139 N N 2.630 121.541 118.700 0.351 0.000 2.400 2139 N HA 0.378 5.117 4.740 -0.000 0.000 0.288 2139 N C -0.659 175.035 175.510 0.306 0.000 1.024 2139 N CA -0.296 52.960 53.050 0.343 0.000 0.894 2139 N CB 0.750 39.455 38.487 0.364 0.000 1.173 2139 N HN 0.388 nan 8.380 nan 0.000 0.487 2140 N N 1.501 120.316 118.700 0.193 0.000 2.671 2140 N HA -0.218 4.522 4.740 -0.000 0.000 0.261 2140 N C -1.458 174.135 175.510 0.138 0.000 1.053 2140 N CA 0.909 54.009 53.050 0.084 0.000 0.732 2140 N CB -1.521 37.016 38.487 0.082 0.000 0.887 2140 N HN 0.481 nan 8.380 nan 0.000 0.546 2141 F N -1.548 118.443 119.950 0.069 0.000 2.598 2141 F HA 0.842 5.369 4.527 -0.000 0.000 0.327 2141 F C -0.430 175.516 175.800 0.243 0.000 1.057 2141 F CA -1.423 56.591 58.000 0.024 0.000 0.957 2141 F CB 1.442 40.280 39.000 -0.269 0.000 1.278 2141 F HN 0.041 nan 8.300 nan 0.000 0.484 2142 Y N 2.112 122.618 120.300 0.343 0.000 2.482 2142 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 2142 Y C -2.927 173.265 175.900 0.488 0.000 1.091 2142 Y CA -2.310 56.010 58.100 0.368 0.000 1.027 2142 Y CB 2.530 41.103 38.460 0.188 0.000 1.306 2142 Y HN 0.524 nan 8.280 nan 0.000 0.446 2143 P HA 0.168 nan 4.420 nan 0.000 0.277 2143 P C 0.111 177.332 177.300 -0.132 0.000 1.276 2143 P CA -0.071 62.489 63.100 -0.900 0.000 0.788 2143 P CB 1.128 32.452 31.700 -0.626 0.000 1.114 2144 R N -0.376 119.893 120.500 -0.385 0.000 2.120 2144 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 2144 R C 0.105 176.434 176.300 0.047 0.000 1.123 2144 R CA 1.078 56.928 56.100 -0.416 0.000 0.975 2144 R CB -0.299 29.452 30.300 -0.916 0.000 0.866 2144 R HN 0.481 nan 8.270 nan 0.000 0.446 2145 E N 0.287 120.471 120.200 -0.027 0.000 2.415 2145 E HA 0.190 4.540 4.350 -0.000 0.000 0.260 2145 E C -1.016 175.620 176.600 0.058 0.000 1.016 2145 E CA 0.459 56.853 56.400 -0.011 0.000 0.924 2145 E CB 1.349 30.996 29.700 -0.088 0.000 0.961 2145 E HN 0.355 nan 8.360 nan 0.000 0.459 2146 A N 3.596 126.438 122.820 0.038 0.000 2.574 2146 A HA 0.575 4.895 4.320 -0.000 0.000 0.297 2146 A C -1.091 176.463 177.584 -0.050 0.000 1.062 2146 A CA -0.890 51.133 52.037 -0.022 0.000 0.686 2146 A CB 1.468 20.345 19.000 -0.206 0.000 1.285 2146 A HN 0.414 nan 8.150 nan 0.000 0.403 2147 K N 1.701 122.059 120.400 -0.070 0.000 2.274 2147 K HA 0.672 4.992 4.320 -0.000 0.000 0.262 2147 K C -1.653 174.892 176.600 -0.093 0.000 0.961 2147 K CA -0.379 55.871 56.287 -0.062 0.000 0.833 2147 K CB 1.562 34.030 32.500 -0.053 0.000 1.102 2147 K HN 0.470 nan 8.250 nan 0.000 0.436 2148 V N 4.710 124.576 119.914 -0.081 0.000 2.487 2148 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 2148 V C -0.737 175.285 176.094 -0.120 0.000 1.028 2148 V CA -0.788 61.428 62.300 -0.140 0.000 0.860 2148 V CB 1.606 33.348 31.823 -0.134 0.000 0.991 2148 V HN 0.804 nan 8.190 nan 0.000 0.427 2149 Q N 3.040 122.729 119.800 -0.186 0.000 2.353 2149 Q HA 0.451 4.791 4.340 -0.000 0.000 0.268 2149 Q C -1.646 174.237 176.000 -0.196 0.000 1.045 2149 Q CA -0.564 55.178 55.803 -0.102 0.000 0.811 2149 Q CB 2.962 31.668 28.738 -0.054 0.000 1.305 2149 Q HN 0.711 nan 8.270 nan 0.000 0.447 2150 W N 2.265 123.565 121.300 0.000 0.000 2.390 2150 W HA 0.382 5.042 4.660 -0.000 0.000 0.312 2150 W C 0.013 176.512 176.519 -0.034 0.000 1.123 2150 W CA -0.406 56.941 57.345 0.003 0.000 1.202 2150 W CB 1.137 30.618 29.460 0.034 0.000 1.251 2150 W HN 0.163 nan 8.180 nan 0.000 0.511 2151 K N 2.762 123.259 120.400 0.161 0.000 2.345 2151 K HA 0.595 4.915 4.320 -0.000 0.000 0.255 2151 K C -1.322 175.255 176.600 -0.039 0.000 0.934 2151 K CA -1.074 55.230 56.287 0.030 0.000 0.801 2151 K CB 2.503 34.983 32.500 -0.033 0.000 1.137 2151 K HN 0.140 nan 8.250 nan 0.000 0.424 2152 V N 3.439 123.253 119.914 -0.166 0.000 2.349 2152 V HA 0.101 4.220 4.120 -0.000 0.000 0.284 2152 V C -0.426 175.424 176.094 -0.406 0.000 1.014 2152 V CA -0.549 61.501 62.300 -0.416 0.000 0.826 2152 V CB 0.948 32.443 31.823 -0.547 0.000 1.009 2152 V HN 0.867 nan 8.190 nan 0.000 0.431 2153 D N 4.155 124.353 120.400 -0.338 0.000 2.800 2153 D HA -0.198 4.442 4.640 -0.000 0.000 0.232 2153 D C 1.005 177.217 176.300 -0.146 0.000 1.137 2153 D CA 1.372 55.246 54.000 -0.211 0.000 0.718 2153 D CB -1.010 39.684 40.800 -0.176 0.000 1.084 2153 D HN 0.907 nan 8.370 nan 0.000 0.432 2154 N N -2.179 116.442 118.700 -0.132 0.000 2.965 2154 N HA -0.237 4.503 4.740 -0.000 0.000 0.232 2154 N C -0.184 175.276 175.510 -0.083 0.000 0.913 2154 N CA 1.520 54.516 53.050 -0.090 0.000 0.981 2154 N CB -1.058 37.387 38.487 -0.070 0.000 1.077 2154 N HN 0.601 nan 8.380 nan 0.000 0.589 2155 A N 1.063 123.815 122.820 -0.113 0.000 2.302 2155 A HA 0.438 4.758 4.320 -0.000 0.000 0.295 2155 A C 0.449 177.993 177.584 -0.067 0.000 1.235 2155 A CA -0.425 51.555 52.037 -0.095 0.000 0.876 2155 A CB 0.329 19.249 19.000 -0.134 0.000 1.133 2155 A HN 0.357 nan 8.150 nan 0.000 0.533 2156 L N 3.303 124.506 121.223 -0.034 0.000 2.534 2156 L HA 0.073 4.413 4.340 -0.000 0.000 0.271 2156 L C -0.288 176.590 176.870 0.014 0.000 1.178 2156 L CA 0.508 55.347 54.840 -0.002 0.000 0.907 2156 L CB 0.467 42.525 42.059 -0.002 0.000 1.164 2156 L HN 0.694 nan 8.230 nan 0.000 0.482 2157 Q N 3.646 123.481 119.800 0.058 0.000 2.230 2157 Q HA 0.431 4.771 4.340 -0.000 0.000 0.248 2157 Q C -0.363 175.682 176.000 0.074 0.000 0.915 2157 Q CA -0.314 55.528 55.803 0.064 0.000 0.900 2157 Q CB 1.931 30.733 28.738 0.107 0.000 1.229 2157 Q HN 0.724 nan 8.270 nan 0.000 0.439 2158 S N -1.644 114.085 115.700 0.048 0.000 2.546 2158 S HA 0.641 5.111 4.470 -0.000 0.000 0.272 2158 S C 0.391 175.011 174.600 0.034 0.000 1.140 2158 S CA -0.076 58.153 58.200 0.048 0.000 0.920 2158 S CB 1.669 64.891 63.200 0.036 0.000 1.083 2158 S HN 0.938 nan 8.310 nan 0.000 0.476 2159 G N 2.636 111.458 108.800 0.037 0.000 2.159 2159 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 2159 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 2159 G C 0.127 175.034 174.900 0.012 0.000 0.977 2159 G CA 0.397 45.512 45.100 0.025 0.000 0.652 2159 G HN 1.445 nan 8.290 nan 0.000 0.531 2160 N N -0.160 118.541 118.700 0.000 0.000 2.238 2160 N HA 0.342 5.082 4.740 -0.000 0.000 0.235 2160 N C 0.297 175.761 175.510 -0.078 0.000 1.209 2160 N CA 0.629 53.659 53.050 -0.033 0.000 0.879 2160 N CB 0.285 38.749 38.487 -0.039 0.000 1.136 2160 N HN 0.906 nan 8.380 nan 0.000 0.517 2161 S N -0.875 114.804 115.700 -0.035 0.000 2.599 2161 S HA 0.650 5.120 4.470 -0.000 0.000 0.294 2161 S C -0.897 173.732 174.600 0.049 0.000 1.094 2161 S CA -0.693 57.490 58.200 -0.029 0.000 0.931 2161 S CB 2.439 65.652 63.200 0.022 0.000 1.093 2161 S HN 0.117 nan 8.310 nan 0.000 0.488 2162 Q N 0.325 120.168 119.800 0.070 0.000 2.359 2162 Q HA 0.479 4.819 4.340 -0.000 0.000 0.274 2162 Q C -1.326 174.747 176.000 0.122 0.000 1.074 2162 Q CA -0.628 55.225 55.803 0.083 0.000 0.810 2162 Q CB 2.743 31.512 28.738 0.052 0.000 1.342 2162 Q HN 0.763 nan 8.270 nan 0.000 0.427 2163 E N 0.530 120.800 120.200 0.116 0.000 2.221 2163 E HA 0.629 4.979 4.350 -0.000 0.000 0.268 2163 E C -1.196 175.468 176.600 0.106 0.000 0.933 2163 E CA -0.574 55.904 56.400 0.129 0.000 0.809 2163 E CB 2.292 32.067 29.700 0.124 0.000 1.190 2163 E HN 0.307 nan 8.360 nan 0.000 0.406 2164 S N 0.965 116.735 115.700 0.116 0.000 2.540 2164 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 2164 S C -1.543 173.131 174.600 0.123 0.000 1.123 2164 S CA -0.631 57.630 58.200 0.102 0.000 0.907 2164 S CB 1.295 64.548 63.200 0.087 0.000 1.081 2164 S HN 0.222 nan 8.310 nan 0.000 0.476 2165 V N 3.598 123.581 119.914 0.115 0.000 2.656 2165 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 2165 V C 0.624 176.796 176.094 0.130 0.000 1.051 2165 V CA -0.800 61.583 62.300 0.138 0.000 0.893 2165 V CB 1.741 33.638 31.823 0.124 0.000 0.999 2165 V HN 1.032 nan 8.190 nan 0.000 0.426 2166 T N 0.917 115.554 114.554 0.139 0.000 2.802 2166 T HA 0.310 4.660 4.350 -0.000 0.000 0.305 2166 T C 0.102 174.895 174.700 0.155 0.000 1.053 2166 T CA -0.593 61.574 62.100 0.111 0.000 1.058 2166 T CB 0.716 69.624 68.868 0.065 0.000 0.988 2166 T HN 0.613 nan 8.240 nan 0.000 0.539 2167 E N 0.744 121.000 120.200 0.094 0.000 2.408 2167 E HA 0.041 4.391 4.350 -0.000 0.000 0.259 2167 E C 0.272 176.847 176.600 -0.041 0.000 1.110 2167 E CA -0.201 56.252 56.400 0.088 0.000 0.929 2167 E CB 0.431 30.160 29.700 0.048 0.000 0.971 2167 E HN 0.732 nan 8.360 nan 0.000 0.438 2168 Q N 1.630 121.337 119.800 -0.154 0.000 2.300 2168 Q HA -0.085 4.255 4.340 -0.000 0.000 0.280 2168 Q C -0.147 175.662 176.000 -0.319 0.000 1.033 2168 Q CA 0.135 55.603 55.803 -0.559 0.000 0.903 2168 Q CB 0.526 28.958 28.738 -0.511 0.000 1.195 2168 Q HN 0.330 nan 8.270 nan 0.000 0.386 2169 D N 1.821 122.018 120.400 -0.339 0.000 2.458 2169 D HA -0.055 4.584 4.640 -0.000 0.000 0.243 2169 D C 0.639 176.835 176.300 -0.172 0.000 1.146 2169 D CA 0.328 54.208 54.000 -0.199 0.000 0.877 2169 D CB 0.988 41.684 40.800 -0.175 0.000 1.176 2169 D HN 0.734 nan 8.370 nan 0.000 0.461 2170 S N 3.759 119.392 115.700 -0.112 0.000 2.481 2170 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 2170 S C 1.321 175.868 174.600 -0.088 0.000 0.996 2170 S CA 0.476 58.623 58.200 -0.089 0.000 0.942 2170 S CB 0.308 63.480 63.200 -0.046 0.000 0.768 2170 S HN 0.415 nan 8.310 nan 0.000 0.520 2171 K N 1.399 121.746 120.400 -0.088 0.000 2.190 2171 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 2171 K C 0.903 177.448 176.600 -0.092 0.000 1.045 2171 K CA 1.443 57.685 56.287 -0.074 0.000 0.976 2171 K CB -0.178 32.290 32.500 -0.053 0.000 0.849 2171 K HN 0.653 nan 8.250 nan 0.000 0.468 2172 D N -1.368 118.966 120.400 -0.110 0.000 2.469 2172 D HA 0.084 4.724 4.640 -0.000 0.000 0.213 2172 D C -0.124 176.074 176.300 -0.171 0.000 1.135 2172 D CA -0.037 53.893 54.000 -0.116 0.000 0.834 2172 D CB 0.555 41.307 40.800 -0.079 0.000 1.009 2172 D HN -0.138 nan 8.370 nan 0.000 0.507 2173 S N -0.815 114.753 115.700 -0.220 0.000 3.490 2173 S HA -0.180 4.290 4.470 -0.000 0.000 0.301 2173 S C 0.560 174.971 174.600 -0.315 0.000 1.233 2173 S CA 1.033 59.049 58.200 -0.306 0.000 0.914 2173 S CB -2.649 60.342 63.200 -0.348 0.000 1.047 2173 S HN 0.847 nan 8.310 nan 0.000 0.602 2174 T N -1.397 112.993 114.554 -0.273 0.000 2.897 2174 T HA 0.763 5.112 4.350 -0.000 0.000 0.278 2174 T C -0.298 174.104 174.700 -0.496 0.000 0.981 2174 T CA -0.604 61.358 62.100 -0.230 0.000 0.973 2174 T CB 1.031 69.836 68.868 -0.105 0.000 1.092 2174 T HN 0.169 nan 8.240 nan 0.000 0.543 2175 Y N -0.736 119.333 120.300 -0.384 0.000 2.549 2175 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 2175 Y C 0.493 176.003 175.900 -0.649 0.000 1.053 2175 Y CA -0.814 56.974 58.100 -0.520 0.000 1.105 2175 Y CB 2.596 40.650 38.460 -0.677 0.000 1.258 2175 Y HN 0.781 nan 8.280 nan 0.000 0.478 2176 S N 1.672 117.305 115.700 -0.112 0.000 2.599 2176 S HA 0.754 5.224 4.470 -0.000 0.000 0.287 2176 S C -1.750 173.013 174.600 0.272 0.000 1.105 2176 S CA -0.805 57.467 58.200 0.120 0.000 0.899 2176 S CB 2.052 65.333 63.200 0.134 0.000 1.100 2176 S HN 0.568 nan 8.310 nan 0.000 0.482 2177 L N 1.973 123.445 121.223 0.415 0.000 2.445 2177 L HA 0.750 5.090 4.340 -0.000 0.000 0.262 2177 L C -0.989 176.030 176.870 0.249 0.000 0.974 2177 L CA -0.254 54.782 54.840 0.327 0.000 0.822 2177 L CB 2.032 44.325 42.059 0.390 0.000 1.339 2177 L HN 0.818 nan 8.230 nan 0.000 0.409 2178 S N 1.844 117.667 115.700 0.205 0.000 2.503 2178 S HA 0.738 5.208 4.470 -0.000 0.000 0.301 2178 S C -0.773 173.957 174.600 0.216 0.000 1.087 2178 S CA -0.608 57.718 58.200 0.211 0.000 1.042 2178 S CB 1.848 65.157 63.200 0.182 0.000 1.043 2178 S HN 0.626 nan 8.310 nan 0.000 0.489 2179 S N 1.600 117.470 115.700 0.284 0.000 2.519 2179 S HA 0.661 5.131 4.470 -0.000 0.000 0.309 2179 S C -0.985 173.908 174.600 0.488 0.000 1.100 2179 S CA -0.443 57.985 58.200 0.380 0.000 1.059 2179 S CB 1.030 64.492 63.200 0.437 0.000 1.008 2179 S HN 0.808 nan 8.310 nan 0.000 0.478 2180 T N 5.317 120.043 114.554 0.286 0.000 2.786 2180 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 2180 T C -0.728 173.894 174.700 -0.130 0.000 0.992 2180 T CA -0.403 61.769 62.100 0.118 0.000 0.954 2180 T CB 0.943 69.851 68.868 0.066 0.000 0.934 2180 T HN 0.563 nan 8.240 nan 0.000 0.440 2181 L N 4.255 125.177 121.223 -0.501 0.000 2.276 2181 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 2181 L C -0.270 176.390 176.870 -0.350 0.000 1.061 2181 L CA 0.355 54.770 54.840 -0.708 0.000 0.807 2181 L CB 0.843 42.035 42.059 -1.445 0.000 1.177 2181 L HN 0.573 nan 8.230 nan 0.000 0.429 2182 T N 6.586 121.009 114.554 -0.217 0.000 2.812 2182 T HA 0.769 5.119 4.350 -0.000 0.000 0.282 2182 T C -0.995 173.659 174.700 -0.077 0.000 0.990 2182 T CA -0.385 61.636 62.100 -0.130 0.000 0.960 2182 T CB 1.155 69.970 68.868 -0.088 0.000 0.948 2182 T HN 0.439 nan 8.240 nan 0.000 0.438 2183 L N 0.503 121.696 121.223 -0.049 0.000 2.415 2183 L HA 0.787 5.127 4.340 -0.000 0.000 0.256 2183 L C 0.413 177.294 176.870 0.019 0.000 1.010 2183 L CA -1.328 53.524 54.840 0.020 0.000 0.826 2183 L CB 0.748 42.874 42.059 0.112 0.000 1.405 2183 L HN 0.628 nan 8.230 nan 0.000 0.410 2184 S N -0.697 115.031 115.700 0.045 0.000 2.589 2184 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 2184 S C 0.945 175.592 174.600 0.079 0.000 1.342 2184 S CA 0.029 58.252 58.200 0.040 0.000 1.005 2184 S CB 0.678 63.903 63.200 0.041 0.000 0.909 2184 S HN 0.834 nan 8.310 nan 0.000 0.555 2185 K N 0.912 121.347 120.400 0.059 0.000 2.103 2185 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 2185 K C 2.242 178.932 176.600 0.150 0.000 1.048 2185 K CA 1.363 57.714 56.287 0.107 0.000 0.930 2185 K CB -0.849 31.688 32.500 0.062 0.000 0.716 2185 K HN 0.783 nan 8.250 nan 0.000 0.444 2186 A N 1.515 124.390 122.820 0.092 0.000 1.877 2186 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 2186 A C 1.702 179.330 177.584 0.072 0.000 1.186 2186 A CA 1.961 54.038 52.037 0.067 0.000 0.620 2186 A CB -0.495 18.529 19.000 0.040 0.000 0.822 2186 A HN 0.356 nan 8.150 nan 0.000 0.443 2187 D N -1.837 118.627 120.400 0.107 0.000 2.144 2187 D HA -0.125 4.514 4.640 -0.000 0.000 0.200 2187 D C 1.654 178.095 176.300 0.235 0.000 0.978 2187 D CA 1.320 55.401 54.000 0.135 0.000 0.833 2187 D CB -0.388 40.508 40.800 0.161 0.000 0.961 2187 D HN 0.582 nan 8.370 nan 0.000 0.470 2188 Y N 1.919 122.303 120.300 0.140 0.000 2.181 2188 Y HA -0.144 4.405 4.550 -0.000 0.000 0.288 2188 Y C 1.792 177.817 175.900 0.208 0.000 1.146 2188 Y CA 1.519 59.741 58.100 0.203 0.000 1.164 2188 Y CB -0.023 38.472 38.460 0.058 0.000 0.982 2188 Y HN -0.040 nan 8.280 nan 0.000 0.515 2189 E N -0.346 119.882 120.200 0.048 0.000 2.482 2189 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 2189 E C 1.565 178.102 176.600 -0.105 0.000 1.047 2189 E CA 0.245 56.608 56.400 -0.062 0.000 0.869 2189 E CB 0.031 29.743 29.700 0.020 0.000 0.836 2189 E HN 0.343 nan 8.360 nan 0.000 0.520 2190 K N 0.272 120.568 120.400 -0.174 0.000 2.444 2190 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 2190 K C -0.112 176.105 176.600 -0.638 0.000 1.024 2190 K CA 0.282 56.340 56.287 -0.382 0.000 1.077 2190 K CB 0.328 32.553 32.500 -0.458 0.000 0.833 2190 K HN 0.070 nan 8.250 nan 0.000 0.517 2191 H N -1.378 117.667 119.070 -0.041 0.000 2.946 2191 H HA 0.143 4.699 4.556 -0.000 0.000 0.365 2191 H C 0.037 175.303 175.328 -0.103 0.000 1.197 2191 H CA -0.628 55.351 56.048 -0.114 0.000 1.131 2191 H CB 1.954 31.575 29.762 -0.234 0.000 1.849 2191 H HN -0.172 nan 8.280 nan 0.000 0.555 2192 K N 0.616 121.003 120.400 -0.021 0.000 2.274 2192 K HA 0.176 4.496 4.320 -0.000 0.000 0.219 2192 K C 0.006 176.575 176.600 -0.052 0.000 1.058 2192 K CA 0.307 56.584 56.287 -0.017 0.000 0.920 2192 K CB 0.547 33.033 32.500 -0.023 0.000 1.124 2192 K HN 0.152 nan 8.250 nan 0.000 0.464 2193 V N 2.244 122.040 119.914 -0.198 0.000 2.439 2193 V HA 0.321 4.440 4.120 -0.000 0.000 0.282 2193 V C -1.671 174.154 176.094 -0.449 0.000 1.039 2193 V CA -0.615 61.552 62.300 -0.221 0.000 0.913 2193 V CB 0.690 32.425 31.823 -0.146 0.000 0.983 2193 V HN 0.257 nan 8.190 nan 0.000 0.460 2194 Y N 5.209 125.245 120.300 -0.440 0.000 2.328 2194 Y HA 0.766 5.315 4.550 -0.000 0.000 0.336 2194 Y C 0.360 176.134 175.900 -0.211 0.000 0.960 2194 Y CA -0.297 57.600 58.100 -0.338 0.000 1.134 2194 Y CB 1.985 40.133 38.460 -0.520 0.000 1.166 2194 Y HN 0.818 nan 8.280 nan 0.000 0.464 2195 A N 2.231 125.106 122.820 0.091 0.000 2.393 2195 A HA 0.626 4.946 4.320 -0.000 0.000 0.306 2195 A C -1.426 176.098 177.584 -0.099 0.000 1.050 2195 A CA -0.708 51.330 52.037 0.002 0.000 0.724 2195 A CB 0.992 19.955 19.000 -0.062 0.000 1.248 2195 A HN 0.846 nan 8.150 nan 0.000 0.424 2196 c N 2.105 120.517 118.600 -0.312 0.000 2.281 2196 c HA 0.696 5.266 4.570 -0.000 0.000 0.325 2196 c C -0.056 173.805 174.090 -0.382 0.000 1.282 2196 c CA -0.293 55.639 56.329 -0.661 0.000 1.640 2196 c CB -0.243 41.787 42.510 -0.799 0.000 2.288 2196 c HN 0.898 nan 8.230 nan 0.000 0.507 2197 E N 4.522 124.514 120.200 -0.348 0.000 2.145 2197 E HA 0.599 4.948 4.350 -0.000 0.000 0.270 2197 E C -1.384 175.088 176.600 -0.214 0.000 0.906 2197 E CA -0.370 55.896 56.400 -0.222 0.000 0.761 2197 E CB 1.421 31.028 29.700 -0.155 0.000 1.116 2197 E HN 0.635 nan 8.360 nan 0.000 0.408 2198 V N 4.111 123.914 119.914 -0.186 0.000 2.448 2198 V HA 0.362 4.481 4.120 -0.000 0.000 0.295 2198 V C -0.236 175.782 176.094 -0.126 0.000 1.025 2198 V CA -0.607 61.588 62.300 -0.176 0.000 0.859 2198 V CB 1.882 33.582 31.823 -0.205 0.000 0.988 2198 V HN 0.727 nan 8.190 nan 0.000 0.431 2199 T N 4.686 119.178 114.554 -0.103 0.000 2.797 2199 T HA 0.596 4.945 4.350 -0.000 0.000 0.279 2199 T C -0.819 173.867 174.700 -0.022 0.000 0.991 2199 T CA -0.374 61.687 62.100 -0.064 0.000 0.979 2199 T CB 0.812 69.641 68.868 -0.065 0.000 0.943 2199 T HN 0.781 nan 8.240 nan 0.000 0.444 2200 H N 1.509 120.504 119.070 -0.125 0.000 3.079 2200 H HA 0.183 4.739 4.556 -0.000 0.000 0.356 2200 H C 0.525 175.814 175.328 -0.066 0.000 1.221 2200 H CA -0.442 55.533 56.048 -0.121 0.000 1.185 2200 H CB 1.998 31.651 29.762 -0.181 0.000 1.882 2200 H HN 0.705 nan 8.280 nan 0.000 0.543 2201 Q N 2.368 121.859 119.800 -0.515 0.000 2.217 2201 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 2201 Q C 1.404 177.386 176.000 -0.031 0.000 0.988 2201 Q CA 2.161 57.810 55.803 -0.257 0.000 0.878 2201 Q CB -0.199 28.354 28.738 -0.308 0.000 0.909 2201 Q HN 0.818 nan 8.270 nan 0.000 0.424 2202 G N -0.129 108.794 108.800 0.204 0.000 2.650 2202 G HA2 0.072 4.032 3.960 -0.000 0.000 0.214 2202 G HA3 0.072 4.032 3.960 -0.000 0.000 0.214 2202 G C 0.330 175.310 174.900 0.132 0.000 1.136 2202 G CA -0.141 45.102 45.100 0.239 0.000 0.789 2202 G HN 0.172 nan 8.290 nan 0.000 0.536 2203 L N 0.941 122.227 121.223 0.105 0.000 2.289 2203 L HA 0.271 4.610 4.340 -0.000 0.000 0.285 2203 L C 1.319 178.195 176.870 0.010 0.000 1.049 2203 L CA -0.637 54.223 54.840 0.035 0.000 0.804 2203 L CB 1.976 44.040 42.059 0.009 0.000 1.195 2203 L HN -0.033 nan 8.230 nan 0.000 0.428 2204 S N 0.681 116.381 115.700 0.000 0.000 2.402 2204 S HA -0.059 4.410 4.470 -0.000 0.000 0.229 2204 S C 0.633 175.224 174.600 -0.016 0.000 1.021 2204 S CA 0.952 59.148 58.200 -0.007 0.000 0.974 2204 S CB -0.042 63.154 63.200 -0.007 0.000 0.800 2204 S HN 0.821 nan 8.310 nan 0.000 0.484 2205 S N -0.020 115.667 115.700 -0.023 0.000 2.579 2205 S HA 0.599 5.069 4.470 -0.000 0.000 0.272 2205 S C -3.459 171.116 174.600 -0.041 0.000 1.141 2205 S CA -1.865 56.317 58.200 -0.031 0.000 0.843 2205 S CB 0.997 64.179 63.200 -0.030 0.000 1.122 2205 S HN -0.156 nan 8.310 nan 0.000 0.468 2206 P HA 0.190 nan 4.420 nan 0.000 0.262 2206 P C -0.966 176.290 177.300 -0.074 0.000 1.182 2206 P CA -0.163 62.898 63.100 -0.064 0.000 0.761 2206 P CB 0.272 31.933 31.700 -0.065 0.000 0.795 2207 V N 4.410 124.268 119.914 -0.094 0.000 2.439 2207 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 2207 V C 0.334 176.353 176.094 -0.125 0.000 1.039 2207 V CA 0.082 62.318 62.300 -0.107 0.000 0.913 2207 V CB 1.599 33.348 31.823 -0.123 0.000 0.983 2207 V HN 0.525 nan 8.190 nan 0.000 0.460 2208 T N 5.681 120.168 114.554 -0.113 0.000 2.809 2208 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 2208 T C -0.523 174.114 174.700 -0.106 0.000 0.992 2208 T CA -0.839 61.191 62.100 -0.117 0.000 0.957 2208 T CB 1.064 69.876 68.868 -0.093 0.000 0.942 2208 T HN 0.402 nan 8.240 nan 0.000 0.439 2209 K N 2.626 122.956 120.400 -0.117 0.000 2.244 2209 K HA 0.738 5.058 4.320 -0.000 0.000 0.260 2209 K C -0.202 176.386 176.600 -0.020 0.000 0.951 2209 K CA -0.630 55.612 56.287 -0.075 0.000 0.826 2209 K CB 2.027 34.467 32.500 -0.100 0.000 1.108 2209 K HN 0.807 nan 8.250 nan 0.000 0.433 2210 S N 1.479 117.201 115.700 0.036 0.000 2.685 2210 S HA 0.851 5.321 4.470 -0.000 0.000 0.282 2210 S C -0.881 173.837 174.600 0.196 0.000 1.159 2210 S CA -0.897 57.340 58.200 0.062 0.000 0.833 2210 S CB 1.324 64.511 63.200 -0.020 0.000 1.151 2210 S HN 0.502 nan 8.310 nan 0.000 0.485 2211 F N -0.972 119.058 119.950 0.133 0.000 2.654 2211 F HA 0.726 5.253 4.527 -0.000 0.000 0.308 2211 F C -1.459 174.440 175.800 0.166 0.000 1.108 2211 F CA -1.069 57.008 58.000 0.127 0.000 0.957 2211 F CB 0.926 40.003 39.000 0.129 0.000 1.309 2211 F HN 0.468 nan 8.300 nan 0.000 0.446 2212 N N 2.095 120.975 118.700 0.301 0.000 2.426 2212 N HA 0.245 4.985 4.740 -0.000 0.000 0.275 2212 N C -0.716 175.022 175.510 0.382 0.000 1.019 2212 N CA -0.605 52.573 53.050 0.213 0.000 0.941 2212 N CB 1.516 40.082 38.487 0.132 0.000 1.123 2212 N HN 0.600 nan 8.380 nan 0.000 0.486 2213 R N 1.727 122.423 120.500 0.327 0.000 2.522 2213 R HA 0.278 4.618 4.340 -0.000 0.000 0.284 2213 R C 0.535 176.937 176.300 0.170 0.000 1.032 2213 R CA 0.698 56.975 56.100 0.295 0.000 1.049 2213 R CB -0.482 29.846 30.300 0.046 0.000 0.956 2213 R HN 0.813 nan 8.270 nan 0.000 0.422 2214 G N 0.000 108.900 108.800 0.167 0.000 5.446 2214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2214 G CA 0.000 45.165 45.100 0.108 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925