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 1wv2_1_B DATA FIRST_RESID 2009 DATA SEQUENCE TPFVIAGRTY GSRLLVGTGK YKDLDETRRA IEASGAEIVT VAVRRXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXYTILP NTAGCYDAVE AVRTCRLARE LLDGHNLVKL DATA SEQUENCE EVLADQKTLF PNVVETLKAA EQLVKDGFDV MVYTSDDPII ARQLAEIGCI DATA SEQUENCE AVMPLAGLIG SGLGICNPYN LRIILEEAKV PVLVDAGVGT ASDAAIAMEL DATA SEQUENCE GCEAVLMNTA IAHAKDPVMM AEAMKHAIVA GRLAYLAGRM PRK 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 2009 T HA 0.000 nan 4.350 nan 0.000 0.228 2009 T C 0.000 174.758 174.700 0.097 0.000 1.109 2009 T CA 0.000 62.147 62.100 0.078 0.000 1.349 2009 T CB 0.000 68.920 68.868 0.087 0.000 0.612 2010 P HA 0.517 nan 4.420 nan 0.000 0.297 2010 P C -1.563 175.854 177.300 0.195 0.000 1.319 2010 P CA -0.440 62.731 63.100 0.118 0.000 0.810 2010 P CB 0.662 32.401 31.700 0.064 0.000 0.947 2011 F N 5.372 125.356 119.950 0.057 0.000 2.515 2011 F HA 0.236 4.763 4.527 0.000 0.000 0.353 2011 F C -0.234 175.644 175.800 0.131 0.000 1.213 2011 F CA -1.318 56.731 58.000 0.082 0.000 1.194 2011 F CB -0.232 38.820 39.000 0.087 0.000 1.488 2011 F HN 0.110 nan 8.300 nan 0.000 0.619 2012 V N 4.943 124.798 119.914 -0.099 0.000 2.394 2012 V HA 0.593 4.713 4.120 0.000 0.000 0.282 2012 V C -0.367 175.614 176.094 -0.189 0.000 1.031 2012 V CA -0.730 61.470 62.300 -0.166 0.000 0.881 2012 V CB 1.609 33.393 31.823 -0.065 0.000 0.982 2012 V HN 0.382 nan 8.190 nan 0.000 0.451 2013 I N 4.122 124.604 120.570 -0.146 0.000 2.478 2013 I HA 0.625 4.795 4.170 0.000 0.000 0.287 2013 I C 0.700 176.821 176.117 0.006 0.000 1.042 2013 I CA -0.097 61.161 61.300 -0.070 0.000 1.067 2013 I CB 1.164 39.089 38.000 -0.125 0.000 1.233 2013 I HN 1.136 nan 8.210 nan 0.000 0.431 2014 A N 4.851 127.669 122.820 -0.003 0.000 2.687 2014 A HA -0.042 4.278 4.320 0.000 0.000 0.299 2014 A C 1.502 179.077 177.584 -0.015 0.000 1.497 2014 A CA 1.689 53.729 52.037 0.004 0.000 0.751 2014 A CB -1.745 17.269 19.000 0.024 0.000 1.048 2014 A HN 2.055 nan 8.150 nan 0.000 0.464 2015 G N -1.343 107.436 108.800 -0.034 0.000 2.900 2015 G HA2 -0.333 3.627 3.960 0.000 0.000 0.223 2015 G HA3 -0.333 3.627 3.960 0.000 0.000 0.223 2015 G C 0.414 175.251 174.900 -0.105 0.000 1.293 2015 G CA 0.668 45.736 45.100 -0.054 0.000 0.792 2015 G HN 1.340 nan 8.290 nan 0.000 0.527 2016 R N 1.626 122.042 120.500 -0.140 0.000 2.623 2016 R HA 0.465 4.805 4.340 0.000 0.000 0.271 2016 R C 0.335 176.367 176.300 -0.447 0.000 1.043 2016 R CA 0.925 56.837 56.100 -0.314 0.000 1.083 2016 R CB 0.654 30.716 30.300 -0.397 0.000 0.974 2016 R HN 0.436 nan 8.270 nan 0.000 0.436 2017 T N 1.791 116.028 114.554 -0.528 0.000 2.829 2017 T HA 0.503 4.853 4.350 0.000 0.000 0.280 2017 T C -1.009 173.345 174.700 -0.577 0.000 0.999 2017 T CA -0.585 61.269 62.100 -0.411 0.000 0.983 2017 T CB 0.632 69.392 68.868 -0.180 0.000 0.968 2017 T HN 0.418 nan 8.240 nan 0.000 0.446 2018 Y N 1.303 121.532 120.300 -0.119 0.000 2.621 2018 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 2018 Y C 1.414 177.391 175.900 0.128 0.000 1.074 2018 Y CA -0.796 57.303 58.100 -0.001 0.000 1.149 2018 Y CB 1.656 40.109 38.460 -0.011 0.000 1.302 2018 Y HN 0.742 nan 8.280 nan 0.000 0.501 2019 G N -0.589 108.390 108.800 0.300 0.000 2.556 2019 G HA2 -0.036 3.924 3.960 0.000 0.000 0.209 2019 G HA3 -0.036 3.924 3.960 0.000 0.000 0.209 2019 G C 0.254 175.278 174.900 0.206 0.000 1.159 2019 G CA 0.171 45.396 45.100 0.208 0.000 0.828 2019 G HN 0.414 nan 8.290 nan 0.000 0.553 2020 S N 0.120 115.940 115.700 0.199 0.000 2.523 2020 S HA 0.366 4.836 4.470 0.000 0.000 0.275 2020 S C 0.817 175.475 174.600 0.097 0.000 1.281 2020 S CA -0.511 57.751 58.200 0.102 0.000 1.050 2020 S CB 0.913 64.149 63.200 0.060 0.000 0.937 2020 S HN 0.303 nan 8.310 nan 0.000 0.492 2021 R N 2.678 123.103 120.500 -0.125 0.000 2.515 2021 R HA 0.259 4.599 4.340 0.000 0.000 0.294 2021 R C -0.562 175.562 176.300 -0.293 0.000 1.021 2021 R CA -0.150 55.660 56.100 -0.484 0.000 1.081 2021 R CB 0.095 30.022 30.300 -0.622 0.000 1.263 2021 R HN 0.443 nan 8.270 nan 0.000 0.557 2022 L N 1.449 122.591 121.223 -0.134 0.000 2.387 2022 L HA 0.358 4.698 4.340 0.000 0.000 0.259 2022 L C -1.113 175.713 176.870 -0.073 0.000 1.050 2022 L CA -0.838 53.942 54.840 -0.101 0.000 0.922 2022 L CB 0.568 42.582 42.059 -0.075 0.000 1.280 2022 L HN -0.109 nan 8.230 nan 0.000 0.449 2023 L N 3.734 124.913 121.223 -0.073 0.000 2.461 2023 L HA 0.439 4.779 4.340 0.000 0.000 0.272 2023 L C 0.204 177.032 176.870 -0.071 0.000 1.197 2023 L CA 0.404 55.198 54.840 -0.077 0.000 0.836 2023 L CB 1.260 43.277 42.059 -0.070 0.000 1.105 2023 L HN 0.420 nan 8.230 nan 0.000 0.477 2024 V N 1.969 121.838 119.914 -0.076 0.000 2.876 2024 V HA 0.895 5.015 4.120 0.000 0.000 0.312 2024 V C 0.180 176.251 176.094 -0.038 0.000 1.085 2024 V CA -0.217 62.057 62.300 -0.043 0.000 0.945 2024 V CB 1.968 33.783 31.823 -0.014 0.000 1.017 2024 V HN 0.797 nan 8.190 nan 0.000 0.428 2025 G N 2.930 111.719 108.800 -0.018 0.000 2.535 2025 G HA2 0.719 4.679 3.960 0.000 0.000 0.303 2025 G HA3 0.719 4.679 3.960 0.000 0.000 0.303 2025 G C -0.127 174.817 174.900 0.072 0.000 1.237 2025 G CA 0.224 45.313 45.100 -0.018 0.000 0.986 2025 G HN 1.233 nan 8.290 nan 0.000 0.494 2026 T N -5.227 109.361 114.554 0.057 0.000 2.716 2026 T HA 0.599 4.949 4.350 0.000 0.000 0.286 2026 T C 1.075 175.826 174.700 0.085 0.000 1.052 2026 T CA 0.416 62.608 62.100 0.152 0.000 1.024 2026 T CB 1.360 70.285 68.868 0.095 0.000 1.349 2026 T HN 2.246 nan 8.240 nan 0.000 0.525 2027 G N 0.559 109.443 108.800 0.140 0.000 2.212 2027 G HA2 -0.259 3.701 3.960 0.000 0.000 0.266 2027 G HA3 -0.259 3.701 3.960 0.000 0.000 0.266 2027 G C 0.866 175.789 174.900 0.039 0.000 0.978 2027 G CA 0.582 45.727 45.100 0.076 0.000 0.632 2027 G HN 0.736 nan 8.290 nan 0.000 0.537 2028 K N -0.477 119.897 120.400 -0.043 0.000 2.361 2028 K HA 0.248 4.568 4.320 0.000 0.000 0.194 2028 K C 1.000 177.533 176.600 -0.111 0.000 1.032 2028 K CA -0.011 56.207 56.287 -0.114 0.000 1.048 2028 K CB 0.177 32.511 32.500 -0.277 0.000 0.842 2028 K HN 0.514 nan 8.250 nan 0.000 0.526 2029 Y N 1.223 121.561 120.300 0.063 0.000 2.219 2029 Y HA 0.006 4.556 4.550 0.000 0.000 0.375 2029 Y C 1.822 177.743 175.900 0.034 0.000 1.333 2029 Y CA -0.006 58.124 58.100 0.051 0.000 1.799 2029 Y CB 0.409 38.888 38.460 0.032 0.000 1.611 2029 Y HN -0.308 nan 8.280 nan 0.000 0.635 2030 K N 0.033 120.559 120.400 0.210 0.000 2.334 2030 K HA 0.128 4.448 4.320 0.000 0.000 0.195 2030 K C -0.732 175.921 176.600 0.088 0.000 1.045 2030 K CA 0.818 57.168 56.287 0.105 0.000 1.004 2030 K CB -0.351 32.191 32.500 0.069 0.000 0.837 2030 K HN 0.882 nan 8.250 nan 0.000 0.510 2031 D N -2.892 117.568 120.400 0.100 0.000 2.792 2031 D HA 0.100 4.740 4.640 0.000 0.000 0.335 2031 D C 0.332 176.652 176.300 0.033 0.000 1.353 2031 D CA -0.733 53.301 54.000 0.057 0.000 0.839 2031 D CB 0.211 41.032 40.800 0.034 0.000 1.396 2031 D HN -0.305 nan 8.370 nan 0.000 0.479 2032 L N 0.245 121.474 121.223 0.010 0.000 2.156 2032 L HA 0.119 4.459 4.340 0.000 0.000 0.208 2032 L C 1.394 178.237 176.870 -0.045 0.000 1.095 2032 L CA 1.533 56.362 54.840 -0.018 0.000 0.770 2032 L CB -0.936 41.121 42.059 -0.005 0.000 0.914 2032 L HN 0.487 nan 8.230 nan 0.000 0.439 2033 D N -0.431 119.953 120.400 -0.026 0.000 2.092 2033 D HA -0.238 4.402 4.640 0.000 0.000 0.193 2033 D C 2.110 178.375 176.300 -0.059 0.000 0.994 2033 D CA 1.484 55.465 54.000 -0.031 0.000 0.828 2033 D CB 0.006 40.798 40.800 -0.012 0.000 0.963 2033 D HN 0.421 nan 8.370 nan 0.000 0.450 2034 E N -0.233 119.934 120.200 -0.055 0.000 2.012 2034 E HA -0.234 4.116 4.350 0.000 0.000 0.197 2034 E C 2.099 178.514 176.600 -0.308 0.000 1.007 2034 E CA 2.089 58.440 56.400 -0.082 0.000 0.816 2034 E CB -0.125 29.597 29.700 0.035 0.000 0.762 2034 E HN 0.354 nan 8.360 nan 0.000 0.451 2035 T N -0.392 113.866 114.554 -0.494 0.000 2.803 2035 T HA -0.199 4.151 4.350 0.000 0.000 0.269 2035 T C 2.025 176.451 174.700 -0.457 0.000 1.052 2035 T CA 1.253 62.783 62.100 -0.951 0.000 1.136 2035 T CB -0.264 68.264 68.868 -0.567 0.000 0.864 2035 T HN 0.023 nan 8.240 nan 0.000 0.467 2036 R N 0.942 121.307 120.500 -0.226 0.000 2.062 2036 R HA 0.068 4.408 4.340 0.000 0.000 0.231 2036 R C 2.606 178.855 176.300 -0.086 0.000 1.136 2036 R CA 1.119 57.157 56.100 -0.103 0.000 0.948 2036 R CB -0.630 29.638 30.300 -0.053 0.000 0.845 2036 R HN 0.260 nan 8.270 nan 0.000 0.430 2037 R N 0.474 120.918 120.500 -0.093 0.000 2.148 2037 R HA 0.022 4.362 4.340 0.000 0.000 0.227 2037 R C 1.949 178.214 176.300 -0.058 0.000 1.103 2037 R CA 1.263 57.330 56.100 -0.054 0.000 0.983 2037 R CB -0.582 29.696 30.300 -0.037 0.000 0.874 2037 R HN 0.339 nan 8.270 nan 0.000 0.451 2038 A N 1.416 124.157 122.820 -0.132 0.000 1.832 2038 A HA -0.089 4.231 4.320 0.000 0.000 0.214 2038 A C 2.104 179.654 177.584 -0.055 0.000 1.204 2038 A CA 1.261 53.242 52.037 -0.092 0.000 0.606 2038 A CB -0.680 18.213 19.000 -0.178 0.000 0.849 2038 A HN 0.404 nan 8.150 nan 0.000 0.445 2039 I N -2.204 118.299 120.570 -0.113 0.000 3.010 2039 I HA -0.108 4.062 4.170 0.000 0.000 0.271 2039 I C 1.769 177.889 176.117 0.005 0.000 1.293 2039 I CA 2.133 63.405 61.300 -0.047 0.000 1.452 2039 I CB -0.278 37.672 38.000 -0.084 0.000 1.082 2039 I HN 0.498 nan 8.210 nan 0.000 0.484 2040 E N 1.681 121.891 120.200 0.016 0.000 2.086 2040 E HA -0.037 4.313 4.350 0.000 0.000 0.190 2040 E C 2.356 178.977 176.600 0.034 0.000 0.975 2040 E CA 0.989 57.421 56.400 0.053 0.000 0.813 2040 E CB -0.007 29.713 29.700 0.033 0.000 0.768 2040 E HN 0.604 nan 8.360 nan 0.000 0.457 2041 A N 0.739 123.571 122.820 0.019 0.000 1.929 2041 A HA -0.144 4.176 4.320 0.000 0.000 0.216 2041 A C 2.280 179.874 177.584 0.017 0.000 1.176 2041 A CA 1.606 53.657 52.037 0.023 0.000 0.628 2041 A CB -0.709 18.310 19.000 0.031 0.000 0.816 2041 A HN 0.398 nan 8.150 nan 0.000 0.444 2042 S N -1.179 114.531 115.700 0.017 0.000 2.419 2042 S HA 0.159 4.629 4.470 0.000 0.000 0.235 2042 S C 1.709 176.301 174.600 -0.013 0.000 1.019 2042 S CA 1.558 59.761 58.200 0.006 0.000 0.982 2042 S CB -0.877 62.329 63.200 0.010 0.000 0.789 2042 S HN 2.017 nan 8.310 nan 0.000 0.490 2043 G N 0.951 109.752 108.800 0.002 0.000 2.159 2043 G HA2 -0.095 3.865 3.960 0.000 0.000 0.256 2043 G HA3 -0.095 3.865 3.960 0.000 0.000 0.256 2043 G C 0.257 175.165 174.900 0.013 0.000 0.977 2043 G CA 0.187 45.291 45.100 0.008 0.000 0.652 2043 G HN 1.407 nan 8.290 nan 0.000 0.531 2044 A N -0.405 122.407 122.820 -0.013 0.000 2.483 2044 A HA 0.611 4.931 4.320 0.000 0.000 0.238 2044 A C 1.030 178.582 177.584 -0.054 0.000 1.070 2044 A CA 1.297 53.305 52.037 -0.048 0.000 0.770 2044 A CB 0.299 19.241 19.000 -0.096 0.000 1.008 2044 A HN 0.509 nan 8.150 nan 0.000 0.497 2045 E N 0.728 120.903 120.200 -0.041 0.000 2.330 2045 E HA 0.204 4.554 4.350 0.000 0.000 0.200 2045 E C -0.417 176.102 176.600 -0.135 0.000 0.922 2045 E CA 0.267 56.675 56.400 0.013 0.000 0.935 2045 E CB 0.295 30.102 29.700 0.178 0.000 0.917 2045 E HN 0.730 nan 8.360 nan 0.000 0.491 2046 I N 1.908 122.351 120.570 -0.212 0.000 2.362 2046 I HA 0.229 4.399 4.170 0.000 0.000 0.289 2046 I C -0.826 175.148 176.117 -0.238 0.000 0.994 2046 I CA -0.857 60.288 61.300 -0.259 0.000 1.158 2046 I CB 2.100 39.897 38.000 -0.339 0.000 1.315 2046 I HN -0.183 nan 8.210 nan 0.000 0.451 2047 V N 5.386 125.149 119.914 -0.252 0.000 2.531 2047 V HA 0.504 4.625 4.120 0.000 0.000 0.301 2047 V C -0.315 175.702 176.094 -0.128 0.000 1.034 2047 V CA -0.069 62.111 62.300 -0.200 0.000 0.865 2047 V CB 1.985 33.648 31.823 -0.267 0.000 0.995 2047 V HN 0.798 nan 8.190 nan 0.000 0.424 2048 T N 5.133 119.631 114.554 -0.095 0.000 2.882 2048 T HA 0.624 4.974 4.350 0.000 0.000 0.287 2048 T C -0.820 173.849 174.700 -0.052 0.000 0.992 2048 T CA 0.019 62.075 62.100 -0.073 0.000 1.076 2048 T CB 1.276 70.096 68.868 -0.079 0.000 0.961 2048 T HN 1.251 nan 8.240 nan 0.000 0.490 2049 V N 3.949 123.839 119.914 -0.041 0.000 2.789 2049 V HA 0.805 4.925 4.120 0.000 0.000 0.311 2049 V C -0.207 175.866 176.094 -0.035 0.000 1.073 2049 V CA -0.781 61.504 62.300 -0.026 0.000 0.921 2049 V CB 1.725 33.543 31.823 -0.007 0.000 1.009 2049 V HN 1.151 nan 8.190 nan 0.000 0.426 2050 A N 5.540 128.337 122.820 -0.038 0.000 2.671 2050 A HA 0.426 4.746 4.320 0.000 0.000 0.306 2050 A C 1.121 178.685 177.584 -0.033 0.000 1.473 2050 A CA 0.193 52.200 52.037 -0.050 0.000 1.155 2050 A CB 0.070 19.035 19.000 -0.059 0.000 1.123 2050 A HN 1.215 nan 8.150 nan 0.000 0.545 2051 V N 3.544 123.440 119.914 -0.029 0.000 2.277 2051 V HA -0.331 3.789 4.120 0.000 0.000 0.253 2051 V C 2.435 178.518 176.094 -0.018 0.000 1.067 2051 V CA 2.478 64.769 62.300 -0.015 0.000 1.047 2051 V CB -0.720 31.096 31.823 -0.011 0.000 0.649 2051 V HN 0.883 nan 8.190 nan 0.000 0.447 2052 R N 0.242 120.722 120.500 -0.034 0.000 2.357 2052 R HA 0.028 4.368 4.340 0.000 0.000 0.202 2052 R C 0.842 177.128 176.300 -0.023 0.000 1.047 2052 R CA 0.266 56.347 56.100 -0.032 0.000 1.034 2052 R CB -0.187 30.081 30.300 -0.054 0.000 0.875 2052 R HN 0.710 nan 8.270 nan 0.000 0.473 2075 T N 2.164 116.805 114.554 0.145 0.000 3.705 2075 T HA 0.257 4.607 4.350 0.000 0.000 0.342 2075 T C -1.706 172.967 174.700 -0.045 0.000 1.043 2075 T CA -0.419 61.711 62.100 0.048 0.000 1.071 2075 T CB 1.262 70.186 68.868 0.093 0.000 1.124 2075 T HN 0.428 nan 8.240 nan 0.000 0.467 2076 I N 3.738 124.291 120.570 -0.028 0.000 2.365 2076 I HA 0.659 4.829 4.170 0.000 0.000 0.291 2076 I C -0.915 175.178 176.117 -0.040 0.000 1.004 2076 I CA -1.184 60.095 61.300 -0.035 0.000 1.311 2076 I CB 0.894 38.904 38.000 0.016 0.000 1.401 2076 I HN 0.555 nan 8.210 nan 0.000 0.491 2077 L N 10.893 132.084 121.223 -0.053 0.000 2.321 2077 L HA 0.614 4.954 4.340 0.000 0.000 0.272 2077 L C -2.337 174.516 176.870 -0.028 0.000 1.050 2077 L CA -2.050 52.764 54.840 -0.044 0.000 0.893 2077 L CB 0.523 42.540 42.059 -0.070 0.000 1.272 2077 L HN 0.472 nan 8.230 nan 0.000 0.435 2078 P HA 0.086 nan 4.420 nan 0.000 0.271 2078 P C -1.123 176.163 177.300 -0.023 0.000 1.226 2078 P CA 0.052 63.152 63.100 0.000 0.000 0.765 2078 P CB 0.562 32.283 31.700 0.035 0.000 0.835 2079 N N 1.962 120.635 118.700 -0.046 0.000 2.319 2079 N HA 0.137 4.877 4.740 0.000 0.000 0.305 2079 N C 0.250 175.710 175.510 -0.084 0.000 1.103 2079 N CA -0.614 52.393 53.050 -0.071 0.000 0.815 2079 N CB 1.413 39.843 38.487 -0.095 0.000 1.288 2079 N HN 0.212 nan 8.380 nan 0.000 0.493 2080 T N -1.357 113.138 114.554 -0.099 0.000 3.473 2080 T HA 0.282 4.632 4.350 0.000 0.000 0.247 2080 T C 0.814 175.426 174.700 -0.146 0.000 1.010 2080 T CA -0.552 61.480 62.100 -0.114 0.000 0.940 2080 T CB -1.018 67.779 68.868 -0.119 0.000 1.068 2080 T HN 0.686 nan 8.240 nan 0.000 0.604 2081 A N 0.240 122.972 122.820 -0.147 0.000 2.567 2081 A HA 0.505 4.825 4.320 0.000 0.000 0.240 2081 A C 1.659 179.125 177.584 -0.195 0.000 1.053 2081 A CA 0.310 52.241 52.037 -0.176 0.000 0.755 2081 A CB -0.952 17.957 19.000 -0.151 0.000 0.978 2081 A HN 1.552 nan 8.150 nan 0.000 0.507 2082 G N 0.802 109.426 108.800 -0.294 0.000 2.278 2082 G HA2 -0.202 3.758 3.960 0.000 0.000 0.210 2082 G HA3 -0.202 3.758 3.960 0.000 0.000 0.210 2082 G C 0.394 174.905 174.900 -0.648 0.000 1.000 2082 G CA -0.030 44.848 45.100 -0.370 0.000 0.635 2082 G HN 1.113 nan 8.290 nan 0.000 0.495 2083 C N 0.396 119.390 119.300 -0.511 0.000 2.605 2083 C HA 0.671 5.131 4.460 0.000 0.000 0.404 2083 C C 1.026 175.654 174.990 -0.603 0.000 1.284 2083 C CA 0.437 59.196 59.018 -0.432 0.000 2.199 2083 C CB -0.142 27.475 27.740 -0.205 0.000 2.647 2083 C HN 0.416 nan 8.230 nan 0.000 0.604 2084 Y N -0.804 119.497 120.300 0.001 0.000 2.610 2084 Y HA 0.261 4.811 4.550 0.000 0.000 0.254 2084 Y C 0.406 176.311 175.900 0.009 0.000 1.110 2084 Y CA -0.242 57.864 58.100 0.010 0.000 1.238 2084 Y CB 0.063 38.531 38.460 0.012 0.000 1.322 2084 Y HN 0.597 nan 8.280 nan 0.000 0.547 2085 D N -1.155 119.306 120.400 0.102 0.000 2.531 2085 D HA 0.515 5.155 4.640 0.000 0.000 0.244 2085 D C 0.804 177.115 176.300 0.019 0.000 1.090 2085 D CA -0.136 53.902 54.000 0.063 0.000 0.989 2085 D CB 1.815 42.648 40.800 0.056 0.000 1.433 2085 D HN -0.021 nan 8.370 nan 0.000 0.492 2086 A N 0.178 123.006 122.820 0.012 0.000 1.929 2086 A HA -0.068 4.252 4.320 0.000 0.000 0.216 2086 A C 1.971 179.544 177.584 -0.017 0.000 1.176 2086 A CA 0.979 53.010 52.037 -0.010 0.000 0.628 2086 A CB -0.539 18.457 19.000 -0.005 0.000 0.816 2086 A HN 0.337 nan 8.150 nan 0.000 0.444 2087 V N 0.454 120.367 119.914 -0.002 0.000 2.392 2087 V HA -0.271 3.849 4.120 0.000 0.000 0.249 2087 V C 2.246 178.336 176.094 -0.008 0.000 1.059 2087 V CA 2.747 65.046 62.300 -0.001 0.000 1.051 2087 V CB -0.526 31.303 31.823 0.011 0.000 0.658 2087 V HN 0.726 nan 8.190 nan 0.000 0.455 2088 E N 0.156 120.352 120.200 -0.007 0.000 2.046 2088 E HA -0.084 4.266 4.350 0.000 0.000 0.190 2088 E C 2.329 178.900 176.600 -0.048 0.000 0.982 2088 E CA 1.131 57.520 56.400 -0.018 0.000 0.800 2088 E CB -0.418 29.275 29.700 -0.012 0.000 0.756 2088 E HN 0.656 nan 8.360 nan 0.000 0.449 2089 A N 1.356 124.138 122.820 -0.064 0.000 1.883 2089 A HA -0.169 4.151 4.320 0.000 0.000 0.217 2089 A C 2.543 180.057 177.584 -0.117 0.000 1.186 2089 A CA 1.376 53.356 52.037 -0.095 0.000 0.624 2089 A CB -0.836 18.108 19.000 -0.093 0.000 0.822 2089 A HN 0.121 nan 8.150 nan 0.000 0.444 2090 V N -0.443 119.410 119.914 -0.101 0.000 2.490 2090 V HA -0.235 3.886 4.120 0.000 0.000 0.250 2090 V C 2.625 178.679 176.094 -0.066 0.000 1.061 2090 V CA 2.333 64.562 62.300 -0.118 0.000 1.064 2090 V CB -0.775 31.010 31.823 -0.064 0.000 0.670 2090 V HN 0.615 nan 8.190 nan 0.000 0.461 2091 R N -0.247 120.233 120.500 -0.033 0.000 2.075 2091 R HA -0.107 4.233 4.340 0.000 0.000 0.226 2091 R C 2.434 178.734 176.300 -0.000 0.000 1.114 2091 R CA 1.780 57.880 56.100 -0.001 0.000 0.972 2091 R CB -0.441 29.860 30.300 0.003 0.000 0.869 2091 R HN 0.519 nan 8.270 nan 0.000 0.437 2092 T N -0.290 114.248 114.554 -0.027 0.000 2.759 2092 T HA -0.195 4.155 4.350 0.000 0.000 0.269 2092 T C 1.941 176.634 174.700 -0.012 0.000 1.042 2092 T CA 1.400 63.486 62.100 -0.024 0.000 1.140 2092 T CB -0.411 68.427 68.868 -0.052 0.000 0.864 2092 T HN 0.370 nan 8.240 nan 0.000 0.455 2093 C N 1.058 120.322 119.300 -0.060 0.000 2.425 2093 C HA 0.018 4.478 4.460 0.000 0.000 0.277 2093 C C 2.911 178.019 174.990 0.198 0.000 1.280 2093 C CA 0.425 59.404 59.018 -0.063 0.000 1.744 2093 C CB -0.945 26.508 27.740 -0.479 0.000 1.989 2093 C HN 0.526 nan 8.230 nan 0.000 0.491 2094 R N 0.031 120.654 120.500 0.206 0.000 2.073 2094 R HA -0.040 4.300 4.340 0.000 0.000 0.229 2094 R C 1.675 178.068 176.300 0.154 0.000 1.120 2094 R CA 1.076 57.347 56.100 0.285 0.000 0.967 2094 R CB -0.315 30.101 30.300 0.193 0.000 0.862 2094 R HN 0.337 nan 8.270 nan 0.000 0.436 2095 L N -0.173 121.108 121.223 0.095 0.000 2.551 2095 L HA 0.019 4.359 4.340 0.000 0.000 0.228 2095 L C 1.831 178.738 176.870 0.061 0.000 1.153 2095 L CA 1.118 55.994 54.840 0.061 0.000 0.851 2095 L CB -0.240 41.842 42.059 0.037 0.000 0.959 2095 L HN 0.164 nan 8.230 nan 0.000 0.451 2096 A N -1.549 121.324 122.820 0.087 0.000 2.140 2096 A HA 0.048 4.368 4.320 0.000 0.000 0.209 2096 A C 2.372 180.022 177.584 0.109 0.000 1.181 2096 A CA -0.013 52.074 52.037 0.083 0.000 0.824 2096 A CB -0.160 18.885 19.000 0.074 0.000 0.879 2096 A HN 0.189 nan 8.150 nan 0.000 0.480 2097 R N 0.963 121.553 120.500 0.150 0.000 2.148 2097 R HA -0.126 4.214 4.340 0.000 0.000 0.223 2097 R C 1.683 178.001 176.300 0.030 0.000 1.088 2097 R CA 1.733 57.903 56.100 0.116 0.000 0.985 2097 R CB -0.061 30.302 30.300 0.104 0.000 0.880 2097 R HN 0.821 nan 8.270 nan 0.000 0.451 2098 E N -0.522 119.696 120.200 0.030 0.000 2.400 2098 E HA -0.034 4.316 4.350 0.000 0.000 0.195 2098 E C 1.816 178.416 176.600 -0.000 0.000 1.012 2098 E CA 0.118 56.517 56.400 -0.002 0.000 0.875 2098 E CB -0.069 29.632 29.700 0.002 0.000 0.859 2098 E HN 0.279 nan 8.360 nan 0.000 0.498 2099 L N 0.595 121.830 121.223 0.021 0.000 2.341 2099 L HA 0.090 4.430 4.340 0.000 0.000 0.214 2099 L C 1.795 178.679 176.870 0.024 0.000 1.115 2099 L CA 0.483 55.336 54.840 0.021 0.000 0.820 2099 L CB 0.061 42.138 42.059 0.031 0.000 0.944 2099 L HN 0.202 nan 8.230 nan 0.000 0.452 2100 L N -0.586 120.658 121.223 0.034 0.000 2.791 2100 L HA 0.140 4.480 4.340 0.000 0.000 0.239 2100 L C -0.398 176.421 176.870 -0.084 0.000 1.203 2100 L CA -0.248 54.629 54.840 0.061 0.000 1.002 2100 L CB -0.161 42.000 42.059 0.170 0.000 1.295 2100 L HN 0.181 nan 8.230 nan 0.000 0.504 2101 D N 1.565 121.899 120.400 -0.110 0.000 2.927 2101 D HA -0.167 4.473 4.640 0.000 0.000 0.236 2101 D C 1.160 177.274 176.300 -0.310 0.000 1.163 2101 D CA 1.049 54.932 54.000 -0.194 0.000 0.801 2101 D CB -0.851 39.824 40.800 -0.207 0.000 0.975 2101 D HN 0.652 nan 8.370 nan 0.000 0.413 2102 G N 1.000 109.690 108.800 -0.184 0.000 2.321 2102 G HA2 -0.340 3.620 3.960 0.000 0.000 0.287 2102 G HA3 -0.340 3.620 3.960 0.000 0.000 0.287 2102 G C 0.138 174.951 174.900 -0.146 0.000 1.018 2102 G CA 0.342 45.342 45.100 -0.166 0.000 0.855 2102 G HN 0.712 nan 8.290 nan 0.000 0.507 2103 H N 0.222 119.279 119.070 -0.021 0.000 2.668 2103 H HA 0.239 4.795 4.556 0.000 0.000 0.303 2103 H C 1.315 176.644 175.328 0.000 0.000 1.074 2103 H CA -0.726 55.319 56.048 -0.004 0.000 1.406 2103 H CB 0.971 30.748 29.762 0.025 0.000 1.442 2103 H HN 0.170 nan 8.280 nan 0.000 0.482 2104 N N 2.717 121.488 118.700 0.119 0.000 2.467 2104 N HA -0.075 4.665 4.740 0.000 0.000 0.184 2104 N C 0.398 176.025 175.510 0.195 0.000 1.106 2104 N CA 0.048 53.141 53.050 0.072 0.000 0.892 2104 N CB 0.474 38.953 38.487 -0.012 0.000 0.969 2104 N HN 0.358 nan 8.380 nan 0.000 0.454 2105 L N 1.751 123.060 121.223 0.144 0.000 2.456 2105 L HA 0.143 4.484 4.340 0.000 0.000 0.277 2105 L C -0.538 176.401 176.870 0.116 0.000 1.124 2105 L CA 0.135 55.037 54.840 0.103 0.000 0.880 2105 L CB 0.377 42.455 42.059 0.032 0.000 1.192 2105 L HN -0.253 nan 8.230 nan 0.000 0.463 2106 V N 4.850 124.827 119.914 0.106 0.000 2.971 2106 V HA 0.398 4.518 4.120 0.000 0.000 0.309 2106 V C -0.457 175.637 176.094 0.001 0.000 1.130 2106 V CA -1.128 61.205 62.300 0.054 0.000 0.964 2106 V CB 2.105 33.951 31.823 0.039 0.000 1.029 2106 V HN 0.648 nan 8.190 nan 0.000 0.427 2107 K N 4.270 124.654 120.400 -0.025 0.000 2.299 2107 K HA 0.477 4.797 4.320 0.000 0.000 0.268 2107 K C -0.721 175.850 176.600 -0.049 0.000 1.075 2107 K CA -0.468 55.799 56.287 -0.033 0.000 0.936 2107 K CB 0.826 33.298 32.500 -0.046 0.000 1.228 2107 K HN 0.692 nan 8.250 nan 0.000 0.454 2108 L N 3.797 124.994 121.223 -0.044 0.000 2.455 2108 L HA 0.129 4.469 4.340 0.000 0.000 0.272 2108 L C -0.402 176.463 176.870 -0.009 0.000 1.174 2108 L CA 0.605 55.411 54.840 -0.056 0.000 0.869 2108 L CB 0.546 42.569 42.059 -0.059 0.000 1.130 2108 L HN 0.856 nan 8.230 nan 0.000 0.474 2109 E N 4.440 124.622 120.200 -0.031 0.000 2.908 2109 E HA 0.212 4.562 4.350 0.000 0.000 0.291 2109 E C -1.635 174.953 176.600 -0.021 0.000 1.154 2109 E CA -0.459 55.943 56.400 0.004 0.000 0.784 2109 E CB 1.124 30.760 29.700 -0.106 0.000 1.500 2109 E HN 0.419 nan 8.360 nan 0.000 0.382 2110 V N 5.002 124.928 119.914 0.020 0.000 2.353 2110 V HA 0.307 4.427 4.120 0.000 0.000 0.264 2110 V C 0.573 176.711 176.094 0.073 0.000 1.049 2110 V CA -0.372 61.933 62.300 0.009 0.000 0.896 2110 V CB 0.383 32.216 31.823 0.017 0.000 1.025 2110 V HN 0.570 nan 8.190 nan 0.000 0.475 2111 L N 3.188 124.454 121.223 0.071 0.000 2.431 2111 L HA 0.555 4.895 4.340 0.000 0.000 0.260 2111 L C 1.554 178.604 176.870 0.299 0.000 1.098 2111 L CA -0.208 54.741 54.840 0.182 0.000 0.800 2111 L CB 1.196 43.355 42.059 0.167 0.000 1.210 2111 L HN 0.652 nan 8.230 nan 0.000 0.465 2112 A N 0.521 123.505 122.820 0.273 0.000 1.862 2112 A HA 0.040 4.360 4.320 0.000 0.000 0.211 2112 A C 0.028 177.694 177.584 0.136 0.000 1.220 2112 A CA 1.145 53.309 52.037 0.212 0.000 0.616 2112 A CB -0.055 19.063 19.000 0.197 0.000 0.878 2112 A HN 0.842 nan 8.150 nan 0.000 0.453 2113 D N -2.958 117.520 120.400 0.129 0.000 2.655 2113 D HA 0.205 4.845 4.640 0.000 0.000 0.229 2113 D C 0.353 176.701 176.300 0.080 0.000 1.229 2113 D CA -0.252 53.734 54.000 -0.022 0.000 0.807 2113 D CB 0.362 41.135 40.800 -0.046 0.000 1.514 2113 D HN 0.039 nan 8.370 nan 0.000 0.444 2114 Q N 1.108 120.919 119.800 0.018 0.000 2.443 2114 Q HA -0.202 4.138 4.340 0.000 0.000 0.213 2114 Q C 0.914 176.953 176.000 0.065 0.000 0.982 2114 Q CA 1.437 57.297 55.803 0.096 0.000 0.894 2114 Q CB -0.246 28.528 28.738 0.060 0.000 0.947 2114 Q HN 0.715 nan 8.270 nan 0.000 0.480 2115 K N 0.907 121.333 120.400 0.043 0.000 2.017 2115 K HA -0.066 4.254 4.320 0.000 0.000 0.207 2115 K C 2.020 178.660 176.600 0.066 0.000 1.035 2115 K CA 1.708 58.020 56.287 0.041 0.000 0.947 2115 K CB -0.095 32.418 32.500 0.020 0.000 0.749 2115 K HN 0.363 nan 8.250 nan 0.000 0.443 2116 T N -0.514 114.093 114.554 0.089 0.000 3.023 2116 T HA 0.059 4.409 4.350 0.000 0.000 0.266 2116 T C 1.155 175.966 174.700 0.185 0.000 1.093 2116 T CA 0.648 62.828 62.100 0.133 0.000 1.129 2116 T CB -0.374 68.581 68.868 0.144 0.000 0.899 2116 T HN 0.409 nan 8.240 nan 0.000 0.491 2117 L N -0.006 121.322 121.223 0.175 0.000 3.839 2117 L HA -0.154 4.186 4.340 0.000 0.000 0.416 2117 L C 0.033 177.031 176.870 0.212 0.000 1.195 2117 L CA -0.167 54.773 54.840 0.168 0.000 0.946 2117 L CB -2.133 39.982 42.059 0.093 0.000 1.891 2117 L HN 0.415 nan 8.230 nan 0.000 0.963 2118 F N 3.214 123.233 119.950 0.116 0.000 2.394 2118 F HA 0.518 5.045 4.527 0.000 0.000 0.340 2118 F C -1.401 174.473 175.800 0.123 0.000 1.105 2118 F CA -2.213 55.854 58.000 0.111 0.000 1.124 2118 F CB 1.059 40.093 39.000 0.057 0.000 1.145 2118 F HN -0.192 nan 8.300 nan 0.000 0.505 2119 P HA -0.081 nan 4.420 nan 0.000 0.266 2119 P C -1.090 176.279 177.300 0.115 0.000 1.195 2119 P CA -0.002 63.045 63.100 -0.087 0.000 0.768 2119 P CB 0.573 32.019 31.700 -0.423 0.000 0.838 2120 N N 3.097 121.866 118.700 0.115 0.000 2.645 2120 N HA 0.058 4.798 4.740 0.000 0.000 0.233 2120 N C 1.164 176.713 175.510 0.065 0.000 1.058 2120 N CA -0.316 52.807 53.050 0.122 0.000 0.942 2120 N CB 0.327 38.884 38.487 0.117 0.000 1.210 2120 N HN 0.127 nan 8.380 nan 0.000 0.512 2121 V N 1.942 121.891 119.914 0.057 0.000 2.688 2121 V HA -0.155 3.965 4.120 0.000 0.000 0.256 2121 V C 1.675 177.781 176.094 0.019 0.000 1.084 2121 V CA 1.320 63.630 62.300 0.017 0.000 1.103 2121 V CB -0.692 31.142 31.823 0.018 0.000 0.688 2121 V HN 0.303 nan 8.190 nan 0.000 0.480 2122 V N -0.071 119.862 119.914 0.032 0.000 2.379 2122 V HA -0.076 4.044 4.120 0.000 0.000 0.245 2122 V C 2.863 178.969 176.094 0.021 0.000 1.044 2122 V CA 1.934 64.249 62.300 0.024 0.000 1.036 2122 V CB -0.754 31.085 31.823 0.027 0.000 0.664 2122 V HN 0.480 nan 8.190 nan 0.000 0.453 2123 E N 0.433 120.650 120.200 0.029 0.000 2.152 2123 E HA -0.118 4.232 4.350 0.000 0.000 0.192 2123 E C 2.367 178.974 176.600 0.012 0.000 0.983 2123 E CA 1.559 57.974 56.400 0.026 0.000 0.818 2123 E CB -0.466 29.260 29.700 0.043 0.000 0.758 2123 E HN 0.593 nan 8.360 nan 0.000 0.467 2124 T N 1.745 116.304 114.554 0.009 0.000 2.788 2124 T HA -0.117 4.233 4.350 0.000 0.000 0.268 2124 T C 1.792 176.485 174.700 -0.012 0.000 1.044 2124 T CA 0.546 62.642 62.100 -0.006 0.000 1.139 2124 T CB -0.095 68.764 68.868 -0.014 0.000 0.867 2124 T HN 0.002 nan 8.240 nan 0.000 0.454 2125 L N 1.111 122.330 121.223 -0.006 0.000 2.056 2125 L HA 0.039 4.379 4.340 0.000 0.000 0.207 2125 L C 2.375 179.243 176.870 -0.004 0.000 1.078 2125 L CA 1.596 56.433 54.840 -0.006 0.000 0.749 2125 L CB -0.791 41.268 42.059 -0.000 0.000 0.901 2125 L HN 0.083 nan 8.230 nan 0.000 0.433 2126 K N -0.622 119.777 120.400 -0.001 0.000 1.978 2126 K HA -0.145 4.175 4.320 0.000 0.000 0.214 2126 K C 2.003 178.598 176.600 -0.009 0.000 1.049 2126 K CA 1.686 57.973 56.287 -0.001 0.000 0.939 2126 K CB -0.462 32.041 32.500 0.004 0.000 0.721 2126 K HN 0.318 nan 8.250 nan 0.000 0.441 2127 A N 1.153 123.961 122.820 -0.019 0.000 1.933 2127 A HA -0.112 4.208 4.320 0.000 0.000 0.218 2127 A C 2.352 179.905 177.584 -0.052 0.000 1.175 2127 A CA 2.124 54.136 52.037 -0.042 0.000 0.628 2127 A CB -0.599 18.367 19.000 -0.056 0.000 0.814 2127 A HN 0.397 nan 8.150 nan 0.000 0.444 2128 A N -0.547 122.250 122.820 -0.038 0.000 1.940 2128 A HA -0.201 4.119 4.320 0.000 0.000 0.219 2128 A C 2.027 179.603 177.584 -0.013 0.000 1.176 2128 A CA 1.828 53.845 52.037 -0.033 0.000 0.631 2128 A CB -0.466 18.521 19.000 -0.021 0.000 0.814 2128 A HN 0.673 nan 8.150 nan 0.000 0.446 2129 E N -1.081 119.116 120.200 -0.005 0.000 2.046 2129 E HA -0.237 4.113 4.350 0.000 0.000 0.190 2129 E C 2.236 178.847 176.600 0.018 0.000 0.982 2129 E CA 1.276 57.682 56.400 0.009 0.000 0.800 2129 E CB -0.094 29.611 29.700 0.008 0.000 0.756 2129 E HN 0.605 nan 8.360 nan 0.000 0.449 2130 Q N 0.786 120.591 119.800 0.008 0.000 2.050 2130 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 2130 Q C 2.116 178.143 176.000 0.046 0.000 0.980 2130 Q CA 1.521 57.336 55.803 0.021 0.000 0.840 2130 Q CB -0.287 28.453 28.738 0.004 0.000 0.898 2130 Q HN 0.340 nan 8.270 nan 0.000 0.424 2131 L N -0.867 120.353 121.223 -0.004 0.000 2.131 2131 L HA -0.141 4.199 4.340 0.000 0.000 0.210 2131 L C 2.269 179.256 176.870 0.194 0.000 1.092 2131 L CA 0.680 55.521 54.840 0.001 0.000 0.759 2131 L CB -0.427 41.474 42.059 -0.265 0.000 0.903 2131 L HN 0.113 nan 8.230 nan 0.000 0.435 2132 V N 0.755 120.733 119.914 0.106 0.000 2.358 2132 V HA -0.248 3.872 4.120 0.000 0.000 0.246 2132 V C 2.197 178.356 176.094 0.108 0.000 1.047 2132 V CA 2.017 64.384 62.300 0.111 0.000 1.035 2132 V CB -0.521 31.339 31.823 0.061 0.000 0.658 2132 V HN 0.591 nan 8.190 nan 0.000 0.452 2133 K N -0.565 119.889 120.400 0.090 0.000 2.522 2133 K HA 0.029 4.349 4.320 0.000 0.000 0.194 2133 K C 0.157 176.808 176.600 0.085 0.000 1.026 2133 K CA 0.862 57.191 56.287 0.070 0.000 1.119 2133 K CB 0.043 32.573 32.500 0.049 0.000 0.856 2133 K HN 0.283 nan 8.250 nan 0.000 0.513 2134 D N 0.322 120.811 120.400 0.148 0.000 2.501 2134 D HA 0.166 4.806 4.640 0.000 0.000 0.224 2134 D C 0.578 176.910 176.300 0.052 0.000 1.202 2134 D CA 0.545 54.641 54.000 0.160 0.000 0.829 2134 D CB 0.967 41.961 40.800 0.324 0.000 1.023 2134 D HN 0.403 nan 8.370 nan 0.000 0.499 2135 G N 0.122 108.944 108.800 0.037 0.000 2.162 2135 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 2135 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 2135 G C 0.212 175.058 174.900 -0.090 0.000 0.976 2135 G CA -0.158 44.903 45.100 -0.065 0.000 0.655 2135 G HN 0.293 nan 8.290 nan 0.000 0.533 2136 F N 0.777 120.735 119.950 0.013 0.000 2.380 2136 F HA 0.521 5.048 4.527 0.000 0.000 0.325 2136 F C 0.529 176.337 175.800 0.014 0.000 1.136 2136 F CA -0.469 57.540 58.000 0.015 0.000 1.171 2136 F CB 0.843 39.850 39.000 0.013 0.000 1.230 2136 F HN -0.137 nan 8.300 nan 0.000 0.554 2137 D N 1.693 122.238 120.400 0.242 0.000 2.485 2137 D HA 0.288 4.928 4.640 0.000 0.000 0.229 2137 D C -0.798 175.575 176.300 0.121 0.000 1.101 2137 D CA -0.020 54.059 54.000 0.132 0.000 0.906 2137 D CB 1.145 41.999 40.800 0.090 0.000 1.019 2137 D HN 0.027 nan 8.370 nan 0.000 0.516 2138 V N 3.009 122.977 119.914 0.091 0.000 2.432 2138 V HA 0.347 4.467 4.120 0.000 0.000 0.275 2138 V C 0.621 176.729 176.094 0.023 0.000 1.043 2138 V CA -0.380 61.945 62.300 0.041 0.000 0.925 2138 V CB 1.162 32.992 31.823 0.012 0.000 0.985 2138 V HN 0.350 nan 8.190 nan 0.000 0.466 2139 M N 5.367 124.975 119.600 0.012 0.000 2.072 2139 M HA 0.432 4.912 4.480 0.000 0.000 0.331 2139 M C -0.786 175.521 176.300 0.011 0.000 1.004 2139 M CA -0.457 54.850 55.300 0.011 0.000 0.952 2139 M CB 1.830 34.433 32.600 0.004 0.000 1.511 2139 M HN 0.487 nan 8.290 nan 0.000 0.422 2140 V N 5.414 125.336 119.914 0.013 0.000 2.394 2140 V HA 0.340 4.460 4.120 0.000 0.000 0.282 2140 V C -1.182 174.936 176.094 0.040 0.000 1.031 2140 V CA -0.433 61.877 62.300 0.017 0.000 0.881 2140 V CB 1.191 33.009 31.823 -0.009 0.000 0.982 2140 V HN 0.692 nan 8.190 nan 0.000 0.451 2141 Y N 6.056 126.312 120.300 -0.074 0.000 2.346 2141 Y HA 0.583 5.133 4.550 0.000 0.000 0.330 2141 Y C 0.355 176.194 175.900 -0.101 0.000 1.178 2141 Y CA 1.030 59.075 58.100 -0.092 0.000 1.331 2141 Y CB 1.255 39.653 38.460 -0.105 0.000 1.253 2141 Y HN 0.856 nan 8.280 nan 0.000 0.529 2142 T N 2.905 117.015 114.554 -0.741 0.000 2.693 2142 T HA 0.475 4.825 4.350 0.000 0.000 0.304 2142 T C -0.663 173.642 174.700 -0.658 0.000 1.471 2142 T CA -0.227 61.518 62.100 -0.591 0.000 0.993 2142 T CB 0.029 68.737 68.868 -0.267 0.000 1.554 2142 T HN 0.886 nan 8.240 nan 0.000 0.496 2143 S N 0.688 116.130 115.700 -0.431 0.000 2.625 2143 S HA 0.352 4.822 4.470 0.000 0.000 0.262 2143 S C 0.227 174.731 174.600 -0.160 0.000 1.223 2143 S CA -0.073 57.938 58.200 -0.314 0.000 0.993 2143 S CB 0.059 63.226 63.200 -0.054 0.000 1.051 2143 S HN 0.695 nan 8.310 nan 0.000 0.562 2144 D N 0.170 120.541 120.400 -0.047 0.000 2.328 2144 D HA 0.179 4.819 4.640 0.000 0.000 0.221 2144 D C -0.311 175.992 176.300 0.005 0.000 1.072 2144 D CA 0.132 54.121 54.000 -0.019 0.000 0.850 2144 D CB -0.381 40.430 40.800 0.018 0.000 0.922 2144 D HN 0.531 nan 8.370 nan 0.000 0.516 2145 D N 1.669 122.075 120.400 0.010 0.000 2.389 2145 D HA -0.040 4.601 4.640 0.000 0.000 0.263 2145 D C -1.315 174.985 176.300 0.001 0.000 1.255 2145 D CA -1.215 52.795 54.000 0.017 0.000 0.914 2145 D CB 1.599 42.412 40.800 0.022 0.000 1.116 2145 D HN 0.063 nan 8.370 nan 0.000 0.502 2146 P HA -0.117 nan 4.420 nan 0.000 0.221 2146 P C 1.624 178.926 177.300 0.003 0.000 1.150 2146 P CA 0.706 63.809 63.100 0.005 0.000 0.800 2146 P CB 0.059 31.768 31.700 0.014 0.000 0.787 2147 I N -1.822 118.751 120.570 0.005 0.000 2.480 2147 I HA -0.085 4.085 4.170 0.000 0.000 0.251 2147 I C 2.215 178.332 176.117 -0.000 0.000 1.124 2147 I CA 0.996 62.298 61.300 0.004 0.000 1.444 2147 I CB -1.469 36.534 38.000 0.006 0.000 1.098 2147 I HN -0.203 nan 8.210 nan 0.000 0.428 2148 I N 0.891 121.460 120.570 -0.003 0.000 2.546 2148 I HA 0.157 4.327 4.170 0.000 0.000 0.255 2148 I C 2.368 178.475 176.117 -0.016 0.000 1.163 2148 I CA 1.292 62.587 61.300 -0.008 0.000 1.457 2148 I CB -1.372 36.622 38.000 -0.010 0.000 1.092 2148 I HN 0.140 nan 8.210 nan 0.000 0.434 2149 A N 0.789 123.597 122.820 -0.020 0.000 2.066 2149 A HA -0.061 4.259 4.320 0.000 0.000 0.218 2149 A C 2.509 180.086 177.584 -0.013 0.000 1.157 2149 A CA 1.336 53.358 52.037 -0.025 0.000 0.670 2149 A CB -0.652 18.331 19.000 -0.029 0.000 0.804 2149 A HN 0.472 nan 8.150 nan 0.000 0.453 2150 R N -0.519 119.977 120.500 -0.006 0.000 2.062 2150 R HA -0.073 4.267 4.340 0.000 0.000 0.229 2150 R C 2.320 178.620 176.300 0.000 0.000 1.128 2150 R CA 1.580 57.680 56.100 -0.000 0.000 0.960 2150 R CB -0.269 30.032 30.300 0.003 0.000 0.855 2150 R HN 0.633 nan 8.270 nan 0.000 0.432 2151 Q N 0.081 119.880 119.800 -0.001 0.000 2.124 2151 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 2151 Q C 2.146 178.145 176.000 -0.000 0.000 0.977 2151 Q CA 1.325 57.129 55.803 0.001 0.000 0.850 2151 Q CB -0.021 28.718 28.738 0.000 0.000 0.901 2151 Q HN 0.368 nan 8.270 nan 0.000 0.429 2152 L N -0.097 121.123 121.223 -0.005 0.000 2.083 2152 L HA -0.185 4.155 4.340 0.000 0.000 0.209 2152 L C 2.364 179.234 176.870 0.000 0.000 1.083 2152 L CA 1.002 55.839 54.840 -0.006 0.000 0.752 2152 L CB -0.417 41.633 42.059 -0.016 0.000 0.899 2152 L HN 0.217 nan 8.230 nan 0.000 0.433 2153 A N -0.618 122.203 122.820 0.001 0.000 2.014 2153 A HA -0.144 4.176 4.320 0.000 0.000 0.218 2153 A C 2.103 179.693 177.584 0.009 0.000 1.163 2153 A CA 1.075 53.116 52.037 0.007 0.000 0.652 2153 A CB -0.228 18.776 19.000 0.007 0.000 0.808 2153 A HN 0.431 nan 8.150 nan 0.000 0.449 2154 E N -0.029 120.175 120.200 0.008 0.000 2.076 2154 E HA -0.077 4.273 4.350 0.000 0.000 0.190 2154 E C 1.728 178.334 176.600 0.011 0.000 0.979 2154 E CA 1.200 57.606 56.400 0.009 0.000 0.807 2154 E CB -0.299 29.406 29.700 0.008 0.000 0.761 2154 E HN 0.864 nan 8.360 nan 0.000 0.454 2155 I N -2.408 118.168 120.570 0.010 0.000 3.605 2155 I HA 0.231 4.401 4.170 0.000 0.000 0.301 2155 I C 0.912 177.039 176.117 0.018 0.000 1.267 2155 I CA 0.528 61.836 61.300 0.013 0.000 1.236 2155 I CB -0.194 37.813 38.000 0.010 0.000 1.010 2155 I HN 0.136 nan 8.210 nan 0.000 0.491 2156 G N 0.538 109.349 108.800 0.018 0.000 2.436 2156 G HA2 -0.164 3.796 3.960 0.000 0.000 0.205 2156 G HA3 -0.164 3.796 3.960 0.000 0.000 0.205 2156 G C -0.044 174.869 174.900 0.022 0.000 1.188 2156 G CA -0.388 44.727 45.100 0.023 0.000 1.267 2156 G HN 0.514 nan 8.290 nan 0.000 0.536 2157 C N 0.493 119.809 119.300 0.027 0.000 1.269 2157 C HA -0.108 4.352 4.460 0.000 0.000 0.191 2157 C C 2.097 177.101 174.990 0.024 0.000 0.636 2157 C CA -0.082 58.950 59.018 0.023 0.000 3.232 2157 C CB -1.796 25.951 27.740 0.012 0.000 2.126 2157 C HN 0.821 nan 8.230 nan 0.000 0.434 2158 I N 1.070 121.656 120.570 0.028 0.000 2.286 2158 I HA -0.006 4.164 4.170 0.000 0.000 0.248 2158 I C 1.521 177.652 176.117 0.023 0.000 1.115 2158 I CA 2.362 63.676 61.300 0.024 0.000 1.392 2158 I CB -1.145 36.870 38.000 0.025 0.000 1.065 2158 I HN 1.005 nan 8.210 nan 0.000 0.418 2159 A N 0.161 122.994 122.820 0.022 0.000 2.547 2159 A HA 0.651 4.971 4.320 0.000 0.000 0.297 2159 A C -1.002 176.591 177.584 0.015 0.000 1.056 2159 A CA -0.459 51.593 52.037 0.025 0.000 0.688 2159 A CB 1.623 20.645 19.000 0.037 0.000 1.282 2159 A HN -0.154 nan 8.150 nan 0.000 0.400 2160 V N 2.335 122.255 119.914 0.009 0.000 2.398 2160 V HA 0.509 4.629 4.120 0.000 0.000 0.286 2160 V C 0.012 176.100 176.094 -0.009 0.000 1.026 2160 V CA -0.125 62.171 62.300 -0.007 0.000 0.868 2160 V CB 1.209 33.023 31.823 -0.015 0.000 0.982 2160 V HN 0.851 nan 8.190 nan 0.000 0.443 2161 M N 7.121 126.715 119.600 -0.011 0.000 2.561 2161 M HA 0.327 4.807 4.480 0.000 0.000 0.266 2161 M C -2.687 173.586 176.300 -0.045 0.000 1.080 2161 M CA -1.553 53.746 55.300 -0.001 0.000 0.993 2161 M CB 1.223 33.854 32.600 0.052 0.000 1.303 2161 M HN 0.344 nan 8.290 nan 0.000 0.462 2162 P HA 0.095 nan 4.420 nan 0.000 0.269 2162 P C -0.572 176.658 177.300 -0.115 0.000 1.209 2162 P CA -0.349 62.662 63.100 -0.149 0.000 0.776 2162 P CB 0.502 32.142 31.700 -0.100 0.000 0.876 2163 L N 0.711 121.819 121.223 -0.192 0.000 2.476 2163 L HA 0.513 4.853 4.340 0.000 0.000 0.255 2163 L C 1.395 178.249 176.870 -0.028 0.000 1.218 2163 L CA 0.184 54.995 54.840 -0.049 0.000 0.819 2163 L CB -1.291 40.714 42.059 -0.090 0.000 1.119 2163 L HN 0.430 nan 8.230 nan 0.000 0.485 2164 A N 0.099 122.922 122.820 0.006 0.000 1.944 2164 A HA 0.696 5.016 4.320 0.000 0.000 0.207 2164 A C 1.011 178.604 177.584 0.014 0.000 1.265 2164 A CA 0.690 52.725 52.037 -0.002 0.000 0.712 2164 A CB -0.606 18.389 19.000 -0.008 0.000 0.915 2164 A HN 1.049 nan 8.150 nan 0.000 0.470 2165 G N -1.587 107.230 108.800 0.028 0.000 2.687 2165 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 2165 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 2165 G C -0.816 174.124 174.900 0.066 0.000 1.420 2165 G CA -0.822 44.307 45.100 0.049 0.000 0.796 2165 G HN 0.222 nan 8.290 nan 0.000 0.485 2166 L N 0.457 121.736 121.223 0.093 0.000 2.499 2166 L HA 0.152 4.492 4.340 0.000 0.000 0.281 2166 L C 0.674 177.578 176.870 0.056 0.000 1.234 2166 L CA -0.097 54.809 54.840 0.110 0.000 0.839 2166 L CB 0.447 42.587 42.059 0.137 0.000 1.104 2166 L HN 0.329 nan 8.230 nan 0.000 0.500 2167 I N 2.345 122.941 120.570 0.044 0.000 2.742 2167 I HA -0.082 4.088 4.170 0.000 0.000 0.287 2167 I C 1.345 177.437 176.117 -0.042 0.000 1.186 2167 I CA 1.075 62.359 61.300 -0.028 0.000 1.417 2167 I CB 0.120 38.077 38.000 -0.072 0.000 1.377 2167 I HN 0.953 nan 8.210 nan 0.000 0.556 2168 G N 4.188 112.941 108.800 -0.078 0.000 2.168 2168 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 2168 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 2168 G C 1.000 175.871 174.900 -0.048 0.000 0.977 2168 G CA 0.737 45.777 45.100 -0.100 0.000 0.659 2168 G HN 0.765 nan 8.290 nan 0.000 0.533 2169 S N -0.327 115.363 115.700 -0.017 0.000 2.527 2169 S HA 0.382 4.852 4.470 0.000 0.000 0.222 2169 S C 2.158 176.759 174.600 0.002 0.000 0.985 2169 S CA 1.237 59.440 58.200 0.006 0.000 0.921 2169 S CB -0.050 63.167 63.200 0.027 0.000 0.772 2169 S HN 2.278 nan 8.310 nan 0.000 0.529 2170 G N 1.288 110.080 108.800 -0.013 0.000 2.341 2170 G HA2 -0.230 3.730 3.960 0.000 0.000 0.292 2170 G HA3 -0.230 3.730 3.960 0.000 0.000 0.292 2170 G C 0.359 175.260 174.900 0.001 0.000 1.021 2170 G CA 0.760 45.854 45.100 -0.010 0.000 0.905 2170 G HN 0.571 nan 8.290 nan 0.000 0.508 2171 L N -0.602 120.625 121.223 0.006 0.000 2.513 2171 L HA 0.403 4.743 4.340 0.000 0.000 0.222 2171 L C 1.950 178.824 176.870 0.007 0.000 1.096 2171 L CA 0.688 55.535 54.840 0.012 0.000 0.857 2171 L CB -0.228 41.845 42.059 0.023 0.000 1.026 2171 L HN 1.025 nan 8.230 nan 0.000 0.469 2172 G N 0.816 109.617 108.800 0.001 0.000 2.642 2172 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 2172 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 2172 G C -0.159 174.739 174.900 -0.004 0.000 1.338 2172 G CA -0.713 44.384 45.100 -0.006 0.000 0.883 2172 G HN -0.057 nan 8.290 nan 0.000 0.570 2173 I N 0.968 121.529 120.570 -0.015 0.000 2.578 2173 I HA 0.119 4.289 4.170 0.000 0.000 0.286 2173 I C 1.527 177.638 176.117 -0.009 0.000 1.126 2173 I CA 0.113 61.401 61.300 -0.020 0.000 1.380 2173 I CB -0.131 37.843 38.000 -0.044 0.000 1.408 2173 I HN 0.583 nan 8.210 nan 0.000 0.532 2174 C N 4.769 124.076 119.300 0.012 0.000 2.735 2174 C HA 0.131 4.591 4.460 0.000 0.000 0.271 2174 C C 1.325 176.345 174.990 0.050 0.000 1.281 2174 C CA 0.111 59.149 59.018 0.034 0.000 1.719 2174 C CB -0.743 27.030 27.740 0.054 0.000 2.024 2174 C HN 0.807 nan 8.230 nan 0.000 0.566 2175 N N 0.293 119.014 118.700 0.035 0.000 2.726 2175 N HA 0.165 4.905 4.740 0.000 0.000 0.253 2175 N C -1.875 173.630 175.510 -0.008 0.000 1.530 2175 N CA -1.184 51.908 53.050 0.070 0.000 0.772 2175 N CB 0.842 39.390 38.487 0.101 0.000 1.220 2175 N HN 0.128 nan 8.380 nan 0.000 0.508 2176 P HA -0.132 nan 4.420 nan 0.000 0.222 2176 P C 0.805 177.955 177.300 -0.249 0.000 1.147 2176 P CA 1.012 63.967 63.100 -0.243 0.000 0.790 2176 P CB 0.272 31.757 31.700 -0.359 0.000 0.780 2177 Y N 1.170 121.473 120.300 0.006 0.000 2.089 2177 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 2177 Y C 2.465 178.368 175.900 0.005 0.000 1.139 2177 Y CA 1.738 59.842 58.100 0.007 0.000 1.123 2177 Y CB -1.895 36.569 38.460 0.007 0.000 0.980 2177 Y HN -0.054 nan 8.280 nan 0.000 0.493 2178 N N -0.241 118.558 118.700 0.166 0.000 2.223 2178 N HA -0.147 4.593 4.740 0.000 0.000 0.185 2178 N C 1.784 177.317 175.510 0.039 0.000 1.016 2178 N CA 0.665 53.768 53.050 0.088 0.000 0.863 2178 N CB -0.414 38.117 38.487 0.075 0.000 0.983 2178 N HN 0.170 nan 8.380 nan 0.000 0.429 2179 L N 0.888 122.120 121.223 0.014 0.000 2.083 2179 L HA -0.071 4.269 4.340 0.000 0.000 0.209 2179 L C 2.010 178.871 176.870 -0.015 0.000 1.083 2179 L CA 1.495 56.325 54.840 -0.017 0.000 0.752 2179 L CB -0.540 41.494 42.059 -0.042 0.000 0.899 2179 L HN 0.227 nan 8.230 nan 0.000 0.433 2180 R N -0.561 119.935 120.500 -0.007 0.000 2.075 2180 R HA -0.130 4.210 4.340 0.000 0.000 0.232 2180 R C 2.230 178.542 176.300 0.021 0.000 1.126 2180 R CA 1.231 57.334 56.100 0.005 0.000 0.963 2180 R CB -0.180 30.128 30.300 0.013 0.000 0.858 2180 R HN 0.332 nan 8.270 nan 0.000 0.435 2181 I N 0.539 121.129 120.570 0.034 0.000 2.179 2181 I HA -0.303 3.867 4.170 0.000 0.000 0.242 2181 I C 2.258 178.386 176.117 0.019 0.000 1.088 2181 I CA 1.406 62.725 61.300 0.032 0.000 1.357 2181 I CB -0.330 37.693 38.000 0.038 0.000 1.051 2181 I HN 0.139 nan 8.210 nan 0.000 0.409 2182 I N 0.609 121.186 120.570 0.011 0.000 2.194 2182 I HA -0.321 3.849 4.170 0.000 0.000 0.246 2182 I C 2.474 178.591 176.117 -0.001 0.000 1.093 2182 I CA 1.609 62.909 61.300 0.000 0.000 1.355 2182 I CB -0.253 37.740 38.000 -0.011 0.000 1.046 2182 I HN 0.248 nan 8.210 nan 0.000 0.413 2183 L N -0.191 121.029 121.223 -0.004 0.000 2.072 2183 L HA -0.172 4.168 4.340 0.000 0.000 0.205 2183 L C 2.497 179.375 176.870 0.013 0.000 1.079 2183 L CA 1.041 55.877 54.840 -0.006 0.000 0.752 2183 L CB -0.531 41.515 42.059 -0.022 0.000 0.906 2183 L HN 0.135 nan 8.230 nan 0.000 0.436 2184 E N 0.716 120.929 120.200 0.022 0.000 2.118 2184 E HA -0.227 4.123 4.350 0.000 0.000 0.195 2184 E C 1.694 178.309 176.600 0.026 0.000 0.992 2184 E CA 1.437 57.855 56.400 0.030 0.000 0.804 2184 E CB -0.066 29.653 29.700 0.032 0.000 0.741 2184 E HN 0.638 nan 8.360 nan 0.000 0.458 2185 E N -0.593 119.619 120.200 0.020 0.000 2.501 2185 E HA 0.364 4.714 4.350 0.000 0.000 0.201 2185 E C -0.009 176.600 176.600 0.015 0.000 1.016 2185 E CA 0.025 56.435 56.400 0.018 0.000 0.920 2185 E CB 0.490 30.199 29.700 0.016 0.000 1.023 2185 E HN 0.053 nan 8.360 nan 0.000 0.474 2186 A N 1.967 124.795 122.820 0.014 0.000 2.522 2186 A HA 0.043 4.363 4.320 0.000 0.000 0.256 2186 A C 0.533 178.128 177.584 0.018 0.000 1.086 2186 A CA -0.029 52.015 52.037 0.012 0.000 0.763 2186 A CB 0.204 19.209 19.000 0.008 0.000 1.024 2186 A HN 0.209 nan 8.150 nan 0.000 0.502 2187 K N 1.254 121.664 120.400 0.017 0.000 2.358 2187 K HA 0.254 4.574 4.320 0.000 0.000 0.197 2187 K C 0.027 176.640 176.600 0.021 0.000 1.025 2187 K CA 0.465 56.763 56.287 0.019 0.000 1.104 2187 K CB 0.318 32.828 32.500 0.016 0.000 0.855 2187 K HN 0.737 nan 8.250 nan 0.000 0.531 2188 V N -2.893 117.034 119.914 0.022 0.000 3.181 2188 V HA 0.544 4.664 4.120 0.000 0.000 0.308 2188 V C -3.047 173.067 176.094 0.033 0.000 1.214 2188 V CA -3.044 59.271 62.300 0.026 0.000 1.053 2188 V CB 1.593 33.429 31.823 0.022 0.000 1.069 2188 V HN -0.212 nan 8.190 nan 0.000 0.441 2189 P HA 0.322 nan 4.420 nan 0.000 0.266 2189 P C -0.876 176.451 177.300 0.046 0.000 1.195 2189 P CA 0.133 63.275 63.100 0.070 0.000 0.768 2189 P CB 0.672 32.441 31.700 0.114 0.000 0.838 2190 V N 4.989 124.919 119.914 0.027 0.000 2.409 2190 V HA 0.342 4.462 4.120 0.000 0.000 0.291 2190 V C -0.156 175.929 176.094 -0.015 0.000 1.020 2190 V CA -0.415 61.883 62.300 -0.002 0.000 0.848 2190 V CB 1.316 33.124 31.823 -0.026 0.000 0.990 2190 V HN 0.314 nan 8.190 nan 0.000 0.430 2191 L N 5.207 126.425 121.223 -0.008 0.000 2.349 2191 L HA 0.516 4.856 4.340 0.000 0.000 0.278 2191 L C -0.139 176.715 176.870 -0.026 0.000 0.996 2191 L CA -0.244 54.583 54.840 -0.022 0.000 0.825 2191 L CB 2.059 44.124 42.059 0.009 0.000 1.243 2191 L HN 0.390 nan 8.230 nan 0.000 0.412 2192 V N 2.551 122.438 119.914 -0.045 0.000 2.439 2192 V HA 0.144 4.264 4.120 0.000 0.000 0.271 2192 V C -0.348 175.738 176.094 -0.013 0.000 1.040 2192 V CA 0.038 62.319 62.300 -0.033 0.000 1.002 2192 V CB 1.135 32.929 31.823 -0.049 0.000 1.000 2192 V HN 0.698 nan 8.190 nan 0.000 0.477 2193 D N 5.014 125.432 120.400 0.030 0.000 2.408 2193 D HA 0.659 5.299 4.640 0.000 0.000 0.243 2193 D C -0.117 176.231 176.300 0.080 0.000 1.075 2193 D CA 0.847 54.880 54.000 0.055 0.000 0.832 2193 D CB 1.456 42.327 40.800 0.120 0.000 1.162 2193 D HN 1.079 nan 8.370 nan 0.000 0.515 2194 A N 2.274 125.091 122.820 -0.004 0.000 2.454 2194 A HA 0.369 4.689 4.320 0.000 0.000 0.685 2194 A C 1.245 178.829 177.584 0.001 0.000 0.152 2194 A CA 0.679 52.701 52.037 -0.026 0.000 0.038 2194 A CB -1.521 17.443 19.000 -0.059 0.000 3.970 2194 A HN 1.868 nan 8.150 nan 0.000 0.548 2195 G N -1.635 107.153 108.800 -0.020 0.000 2.213 2195 G HA2 0.080 4.040 3.960 0.000 0.000 0.236 2195 G HA3 0.080 4.040 3.960 0.000 0.000 0.236 2195 G C 0.821 175.712 174.900 -0.015 0.000 0.991 2195 G CA 0.526 45.623 45.100 -0.006 0.000 0.629 2195 G HN 2.176 nan 8.290 nan 0.000 0.517 2196 V N 1.095 120.994 119.914 -0.025 0.000 2.788 2196 V HA 0.432 4.552 4.120 0.000 0.000 0.307 2196 V C 1.771 177.851 176.094 -0.023 0.000 1.069 2196 V CA 1.665 63.950 62.300 -0.025 0.000 1.173 2196 V CB 1.368 33.173 31.823 -0.031 0.000 0.925 2196 V HN 0.692 nan 8.190 nan 0.000 0.492 2197 G N 2.923 111.715 108.800 -0.014 0.000 2.768 2197 G HA2 0.366 4.326 3.960 0.000 0.000 0.201 2197 G HA3 0.366 4.326 3.960 0.000 0.000 0.201 2197 G C 0.377 175.275 174.900 -0.003 0.000 1.089 2197 G CA 0.854 45.949 45.100 -0.008 0.000 0.787 2197 G HN 0.766 nan 8.290 nan 0.000 0.547 2198 T N -2.816 111.735 114.554 -0.003 0.000 2.645 2198 T HA 0.605 4.955 4.350 0.000 0.000 0.300 2198 T C 1.410 176.111 174.700 0.001 0.000 1.210 2198 T CA 0.226 62.327 62.100 0.002 0.000 1.034 2198 T CB 1.076 69.947 68.868 0.004 0.000 1.537 2198 T HN 0.287 nan 8.240 nan 0.000 0.492 2199 A N 1.143 123.967 122.820 0.006 0.000 1.865 2199 A HA -0.078 4.242 4.320 0.000 0.000 0.217 2199 A C 2.504 180.090 177.584 0.002 0.000 1.191 2199 A CA 2.906 54.948 52.037 0.009 0.000 0.623 2199 A CB -1.677 17.334 19.000 0.018 0.000 0.826 2199 A HN 1.284 nan 8.150 nan 0.000 0.444 2200 S N 0.368 116.069 115.700 0.001 0.000 2.387 2200 S HA -0.253 4.217 4.470 0.000 0.000 0.230 2200 S C 1.453 176.048 174.600 -0.010 0.000 1.035 2200 S CA 1.689 59.887 58.200 -0.003 0.000 1.014 2200 S CB -0.709 62.489 63.200 -0.003 0.000 0.836 2200 S HN 0.530 nan 8.310 nan 0.000 0.466 2201 D N 2.580 122.973 120.400 -0.011 0.000 2.104 2201 D HA -0.002 4.638 4.640 0.000 0.000 0.194 2201 D C 2.341 178.626 176.300 -0.025 0.000 0.994 2201 D CA 1.682 55.672 54.000 -0.018 0.000 0.830 2201 D CB -0.827 39.963 40.800 -0.016 0.000 0.959 2201 D HN 0.570 nan 8.370 nan 0.000 0.452 2202 A N 0.852 123.658 122.820 -0.024 0.000 1.930 2202 A HA -0.000 4.320 4.320 0.000 0.000 0.217 2202 A C 2.296 179.858 177.584 -0.037 0.000 1.175 2202 A CA 2.127 54.143 52.037 -0.035 0.000 0.627 2202 A CB -0.704 18.277 19.000 -0.032 0.000 0.815 2202 A HN 0.231 nan 8.150 nan 0.000 0.443 2203 A N 0.116 122.923 122.820 -0.021 0.000 1.908 2203 A HA -0.123 4.198 4.320 0.000 0.000 0.218 2203 A C 2.116 179.688 177.584 -0.021 0.000 1.181 2203 A CA 1.574 53.602 52.037 -0.015 0.000 0.627 2203 A CB -0.626 18.373 19.000 -0.001 0.000 0.818 2203 A HN 0.501 nan 8.150 nan 0.000 0.445 2204 I N -0.317 120.239 120.570 -0.023 0.000 2.208 2204 I HA -0.316 3.854 4.170 0.000 0.000 0.245 2204 I C 3.015 179.105 176.117 -0.044 0.000 1.097 2204 I CA 1.033 62.316 61.300 -0.027 0.000 1.363 2204 I CB -0.420 37.562 38.000 -0.031 0.000 1.051 2204 I HN 0.388 nan 8.210 nan 0.000 0.413 2205 A N 0.894 123.681 122.820 -0.056 0.000 1.873 2205 A HA -0.264 4.056 4.320 0.000 0.000 0.218 2205 A C 2.328 179.846 177.584 -0.111 0.000 1.193 2205 A CA 1.843 53.833 52.037 -0.079 0.000 0.629 2205 A CB -0.534 18.420 19.000 -0.077 0.000 0.826 2205 A HN 0.297 nan 8.150 nan 0.000 0.447 2206 M N -0.378 119.157 119.600 -0.109 0.000 2.108 2206 M HA -0.158 4.322 4.480 0.000 0.000 0.261 2206 M C 1.910 178.128 176.300 -0.137 0.000 1.066 2206 M CA 1.637 56.848 55.300 -0.149 0.000 1.107 2206 M CB -1.734 30.805 32.600 -0.101 0.000 1.356 2206 M HN 0.553 nan 8.290 nan 0.000 0.406 2207 E N 0.236 120.419 120.200 -0.029 0.000 2.118 2207 E HA -0.175 4.175 4.350 0.000 0.000 0.195 2207 E C 2.170 178.823 176.600 0.088 0.000 0.992 2207 E CA 0.958 57.402 56.400 0.073 0.000 0.804 2207 E CB -0.283 29.447 29.700 0.050 0.000 0.741 2207 E HN 0.452 nan 8.360 nan 0.000 0.458 2208 L N -0.809 120.398 121.223 -0.027 0.000 2.201 2208 L HA -0.079 4.261 4.340 0.000 0.000 0.212 2208 L C 1.595 178.398 176.870 -0.112 0.000 1.105 2208 L CA 1.086 55.906 54.840 -0.034 0.000 0.775 2208 L CB 0.038 42.057 42.059 -0.066 0.000 0.913 2208 L HN 0.412 nan 8.230 nan 0.000 0.440 2209 G N -2.382 106.187 108.800 -0.385 0.000 2.234 2209 G HA2 -0.170 3.790 3.960 0.000 0.000 0.153 2209 G HA3 -0.170 3.790 3.960 0.000 0.000 0.153 2209 G C 0.104 174.702 174.900 -0.503 0.000 1.013 2209 G CA -0.340 44.302 45.100 -0.762 0.000 0.712 2209 G HN 0.170 nan 8.290 nan 0.000 0.491 2210 C N 1.238 120.336 119.300 -0.336 0.000 2.676 2210 C HA 0.335 4.795 4.460 0.000 0.000 0.416 2210 C C 1.921 176.757 174.990 -0.257 0.000 1.299 2210 C CA -0.032 58.848 59.018 -0.230 0.000 2.048 2210 C CB 1.049 28.685 27.740 -0.174 0.000 2.713 2210 C HN 0.501 nan 8.230 nan 0.000 0.624 2211 E N 0.317 120.410 120.200 -0.178 0.000 2.216 2211 E HA 0.120 4.470 4.350 0.000 0.000 0.192 2211 E C 0.693 177.024 176.600 -0.449 0.000 0.988 2211 E CA 0.801 57.092 56.400 -0.181 0.000 0.834 2211 E CB 0.330 30.062 29.700 0.054 0.000 0.772 2211 E HN 0.822 nan 8.360 nan 0.000 0.479 2212 A N -0.523 122.088 122.820 -0.349 0.000 2.536 2212 A HA 0.567 4.887 4.320 0.000 0.000 0.293 2212 A C -1.356 176.101 177.584 -0.213 0.000 1.119 2212 A CA -0.580 51.196 52.037 -0.434 0.000 0.654 2212 A CB 1.379 20.037 19.000 -0.571 0.000 1.291 2212 A HN -0.077 nan 8.150 nan 0.000 0.439 2213 V N 0.074 119.883 119.914 -0.175 0.000 3.007 2213 V HA 0.713 4.833 4.120 0.000 0.000 0.311 2213 V C -0.955 175.090 176.094 -0.082 0.000 1.120 2213 V CA -0.522 61.713 62.300 -0.107 0.000 0.980 2213 V CB 2.009 33.772 31.823 -0.100 0.000 1.033 2213 V HN 0.898 nan 8.190 nan 0.000 0.429 2214 L N 5.114 126.301 121.223 -0.060 0.000 2.410 2214 L HA 0.815 5.155 4.340 0.000 0.000 0.270 2214 L C -0.914 175.921 176.870 -0.059 0.000 0.983 2214 L CA -0.411 54.394 54.840 -0.058 0.000 0.822 2214 L CB 1.672 43.701 42.059 -0.050 0.000 1.285 2214 L HN 0.937 nan 8.230 nan 0.000 0.409 2215 M N 2.583 122.146 119.600 -0.062 0.000 2.683 2215 M HA 0.489 4.969 4.480 0.000 0.000 0.274 2215 M C -1.369 174.886 176.300 -0.074 0.000 1.272 2215 M CA -0.720 54.540 55.300 -0.068 0.000 0.833 2215 M CB 2.483 35.051 32.600 -0.054 0.000 1.708 2215 M HN 0.605 nan 8.290 nan 0.000 0.463 2216 N N -0.877 117.760 118.700 -0.105 0.000 2.994 2216 N HA 0.077 4.817 4.740 0.000 0.000 0.287 2216 N C 0.746 176.130 175.510 -0.210 0.000 0.846 2216 N CA 0.605 53.572 53.050 -0.138 0.000 1.256 2216 N CB 0.598 38.995 38.487 -0.150 0.000 1.330 2216 N HN 0.773 nan 8.380 nan 0.000 1.205 2217 T N 1.283 115.687 114.554 -0.249 0.000 2.737 2217 T HA -0.115 4.236 4.350 0.000 0.000 0.269 2217 T C 1.829 176.408 174.700 -0.202 0.000 1.040 2217 T CA 1.576 63.465 62.100 -0.351 0.000 1.142 2217 T CB -0.477 68.160 68.868 -0.384 0.000 0.861 2217 T HN 0.466 nan 8.240 nan 0.000 0.456 2218 A N 0.893 123.642 122.820 -0.118 0.000 1.908 2218 A HA -0.065 4.255 4.320 0.000 0.000 0.218 2218 A C 2.255 179.825 177.584 -0.024 0.000 1.181 2218 A CA 1.351 53.358 52.037 -0.051 0.000 0.627 2218 A CB -0.666 18.312 19.000 -0.037 0.000 0.818 2218 A HN 0.548 nan 8.150 nan 0.000 0.445 2219 I N -0.757 119.789 120.570 -0.040 0.000 2.185 2219 I HA -0.135 4.035 4.170 0.000 0.000 0.235 2219 I C 2.871 178.972 176.117 -0.026 0.000 1.069 2219 I CA 0.926 62.230 61.300 0.006 0.000 1.354 2219 I CB -0.581 37.456 38.000 0.062 0.000 1.093 2219 I HN 0.289 nan 8.210 nan 0.000 0.411 2220 A N -0.266 122.407 122.820 -0.245 0.000 2.186 2220 A HA -0.233 4.087 4.320 0.000 0.000 0.219 2220 A C 1.652 179.249 177.584 0.021 0.000 1.159 2220 A CA 1.758 53.537 52.037 -0.431 0.000 0.680 2220 A CB -0.884 17.478 19.000 -1.064 0.000 0.787 2220 A HN 0.514 nan 8.150 nan 0.000 0.467 2221 H N -1.449 117.527 119.070 -0.157 0.000 2.594 2221 H HA 0.554 5.110 4.556 0.000 0.000 0.279 2221 H C 0.846 176.146 175.328 -0.047 0.000 1.042 2221 H CA -0.315 55.678 56.048 -0.092 0.000 1.177 2221 H CB -0.011 29.701 29.762 -0.085 0.000 1.524 2221 H HN 0.476 nan 8.280 nan 0.000 0.537 2222 A N 0.647 123.504 122.820 0.062 0.000 2.351 2222 A HA 0.169 4.489 4.320 0.000 0.000 0.257 2222 A C 1.296 178.890 177.584 0.018 0.000 1.087 2222 A CA -0.474 51.585 52.037 0.037 0.000 0.798 2222 A CB 0.676 19.699 19.000 0.038 0.000 1.033 2222 A HN 0.143 nan 8.150 nan 0.000 0.488 2223 K N 0.242 120.647 120.400 0.009 0.000 2.173 2223 K HA -0.167 4.153 4.320 0.000 0.000 0.207 2223 K C -0.060 176.548 176.600 0.013 0.000 1.046 2223 K CA 1.916 58.203 56.287 0.001 0.000 0.929 2223 K CB -0.109 32.392 32.500 0.002 0.000 0.720 2223 K HN 0.793 nan 8.250 nan 0.000 0.453 2224 D N -0.755 119.661 120.400 0.026 0.000 2.513 2224 D HA 0.199 4.840 4.640 0.000 0.000 0.295 2224 D C -2.136 174.199 176.300 0.059 0.000 1.202 2224 D CA -2.292 51.730 54.000 0.038 0.000 0.849 2224 D CB 1.138 41.956 40.800 0.030 0.000 1.116 2224 D HN -0.238 nan 8.370 nan 0.000 0.502 2225 P HA -0.276 nan 4.420 nan 0.000 0.222 2225 P C 1.498 178.882 177.300 0.140 0.000 1.157 2225 P CA 1.034 64.216 63.100 0.137 0.000 0.905 2225 P CB 0.332 32.164 31.700 0.220 0.000 0.792 2226 V N -1.631 118.347 119.914 0.106 0.000 2.594 2226 V HA -0.223 3.897 4.120 0.000 0.000 0.253 2226 V C 2.396 178.530 176.094 0.066 0.000 1.069 2226 V CA 1.737 64.083 62.300 0.076 0.000 1.082 2226 V CB -0.960 30.890 31.823 0.046 0.000 0.680 2226 V HN 0.184 nan 8.190 nan 0.000 0.469 2227 M N -1.127 118.510 119.600 0.061 0.000 2.193 2227 M HA -0.104 4.376 4.480 0.000 0.000 0.265 2227 M C 2.166 178.502 176.300 0.060 0.000 1.071 2227 M CA 1.638 56.971 55.300 0.054 0.000 1.140 2227 M CB -0.081 32.543 32.600 0.040 0.000 1.369 2227 M HN 0.366 nan 8.290 nan 0.000 0.423 2228 M N 0.662 120.299 119.600 0.061 0.000 2.149 2228 M HA -0.113 4.367 4.480 0.000 0.000 0.261 2228 M C 2.013 178.351 176.300 0.064 0.000 1.064 2228 M CA 2.055 57.389 55.300 0.057 0.000 1.102 2228 M CB -0.778 31.854 32.600 0.053 0.000 1.369 2228 M HN 0.325 nan 8.290 nan 0.000 0.408 2229 A N -0.688 122.179 122.820 0.078 0.000 1.858 2229 A HA -0.247 4.073 4.320 0.000 0.000 0.216 2229 A C 2.143 179.765 177.584 0.063 0.000 1.190 2229 A CA 2.097 54.177 52.037 0.072 0.000 0.617 2229 A CB -1.036 18.012 19.000 0.080 0.000 0.827 2229 A HN 0.656 nan 8.150 nan 0.000 0.443 2230 E N -0.298 119.948 120.200 0.077 0.000 2.153 2230 E HA -0.110 4.240 4.350 0.000 0.000 0.194 2230 E C 2.067 178.780 176.600 0.188 0.000 0.988 2230 E CA 1.014 57.481 56.400 0.112 0.000 0.811 2230 E CB -0.253 29.521 29.700 0.123 0.000 0.746 2230 E HN 0.559 nan 8.360 nan 0.000 0.466 2231 A N 0.994 123.892 122.820 0.130 0.000 1.845 2231 A HA -0.201 4.120 4.320 0.000 0.000 0.215 2231 A C 2.156 179.806 177.584 0.110 0.000 1.195 2231 A CA 1.797 53.906 52.037 0.119 0.000 0.616 2231 A CB -0.437 18.600 19.000 0.062 0.000 0.832 2231 A HN 0.271 nan 8.150 nan 0.000 0.443 2232 M N -0.020 119.618 119.600 0.063 0.000 2.202 2232 M HA -0.145 4.335 4.480 0.000 0.000 0.262 2232 M C 2.025 178.335 176.300 0.015 0.000 1.063 2232 M CA 1.941 57.260 55.300 0.031 0.000 1.097 2232 M CB -1.325 31.284 32.600 0.014 0.000 1.382 2232 M HN 0.615 nan 8.290 nan 0.000 0.413 2233 K N -0.084 120.320 120.400 0.007 0.000 2.044 2233 K HA -0.230 4.090 4.320 0.000 0.000 0.210 2233 K C 1.733 178.259 176.600 -0.124 0.000 1.049 2233 K CA 1.967 58.208 56.287 -0.076 0.000 0.927 2233 K CB -0.122 32.307 32.500 -0.117 0.000 0.713 2233 K HN 0.387 nan 8.250 nan 0.000 0.443 2234 H N -0.589 118.480 119.070 -0.002 0.000 2.415 2234 H HA 0.127 4.683 4.556 0.000 0.000 0.297 2234 H C 1.931 177.254 175.328 -0.008 0.000 1.048 2234 H CA 1.054 57.100 56.048 -0.002 0.000 1.365 2234 H CB 0.024 29.787 29.762 0.002 0.000 1.421 2234 H HN 0.385 nan 8.280 nan 0.000 0.533 2235 A N 1.273 124.159 122.820 0.111 0.000 1.873 2235 A HA -0.219 4.101 4.320 0.000 0.000 0.218 2235 A C 2.264 179.856 177.584 0.013 0.000 1.193 2235 A CA 2.237 54.304 52.037 0.050 0.000 0.629 2235 A CB -0.915 18.102 19.000 0.029 0.000 0.826 2235 A HN 0.548 nan 8.150 nan 0.000 0.447 2236 I N -2.275 118.287 120.570 -0.014 0.000 2.676 2236 I HA -0.026 4.144 4.170 0.000 0.000 0.259 2236 I C 1.984 178.073 176.117 -0.046 0.000 1.194 2236 I CA 1.472 62.743 61.300 -0.049 0.000 1.473 2236 I CB -0.359 37.591 38.000 -0.084 0.000 1.096 2236 I HN 0.086 nan 8.210 nan 0.000 0.443 2237 V N 1.100 120.998 119.914 -0.027 0.000 2.535 2237 V HA 0.061 4.181 4.120 0.000 0.000 0.246 2237 V C 2.727 178.828 176.094 0.013 0.000 1.045 2237 V CA 1.511 63.800 62.300 -0.018 0.000 1.058 2237 V CB -0.325 31.482 31.823 -0.026 0.000 0.689 2237 V HN 0.520 nan 8.190 nan 0.000 0.461 2238 A N 0.448 123.288 122.820 0.033 0.000 1.877 2238 A HA -0.024 4.296 4.320 0.000 0.000 0.216 2238 A C 2.356 179.958 177.584 0.031 0.000 1.186 2238 A CA 1.962 54.024 52.037 0.041 0.000 0.620 2238 A CB -1.501 17.529 19.000 0.050 0.000 0.822 2238 A HN 0.682 nan 8.150 nan 0.000 0.443 2239 G N -0.764 108.048 108.800 0.019 0.000 2.422 2239 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 2239 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 2239 G C 1.671 176.596 174.900 0.041 0.000 1.140 2239 G CA 1.174 46.287 45.100 0.022 0.000 0.775 2239 G HN 0.512 nan 8.290 nan 0.000 0.545 2240 R N 0.504 121.014 120.500 0.018 0.000 2.075 2240 R HA 0.140 4.480 4.340 0.000 0.000 0.232 2240 R C 2.405 178.761 176.300 0.094 0.000 1.126 2240 R CA 1.068 57.188 56.100 0.034 0.000 0.963 2240 R CB -0.847 29.440 30.300 -0.023 0.000 0.858 2240 R HN 0.386 nan 8.270 nan 0.000 0.435 2241 L N -0.194 121.064 121.223 0.060 0.000 2.056 2241 L HA -0.014 4.326 4.340 0.000 0.000 0.207 2241 L C 2.455 179.358 176.870 0.056 0.000 1.078 2241 L CA 1.252 56.125 54.840 0.054 0.000 0.749 2241 L CB -0.619 41.462 42.059 0.037 0.000 0.901 2241 L HN 0.323 nan 8.230 nan 0.000 0.433 2242 A N -0.629 122.227 122.820 0.060 0.000 1.933 2242 A HA -0.291 4.029 4.320 0.000 0.000 0.218 2242 A C 2.173 179.797 177.584 0.066 0.000 1.175 2242 A CA 1.598 53.665 52.037 0.050 0.000 0.628 2242 A CB -0.843 18.186 19.000 0.048 0.000 0.814 2242 A HN 0.480 nan 8.150 nan 0.000 0.444 2243 Y N 0.655 120.947 120.300 -0.014 0.000 2.089 2243 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 2243 Y C 1.970 177.865 175.900 -0.008 0.000 1.139 2243 Y CA 2.010 60.102 58.100 -0.014 0.000 1.123 2243 Y CB -0.473 37.975 38.460 -0.020 0.000 0.980 2243 Y HN 0.207 nan 8.280 nan 0.000 0.493 2244 L N -0.077 121.122 121.223 -0.041 0.000 2.046 2244 L HA -0.217 4.123 4.340 0.000 0.000 0.208 2244 L C 2.777 179.576 176.870 -0.118 0.000 1.077 2244 L CA 1.175 55.943 54.840 -0.119 0.000 0.747 2244 L CB -1.101 40.972 42.059 0.024 0.000 0.896 2244 L HN 0.368 nan 8.230 nan 0.000 0.432 2245 A N 0.057 122.841 122.820 -0.060 0.000 2.024 2245 A HA 0.046 4.366 4.320 0.000 0.000 0.220 2245 A C 1.483 179.024 177.584 -0.071 0.000 1.164 2245 A CA 1.032 53.040 52.037 -0.048 0.000 0.643 2245 A CB -0.882 18.107 19.000 -0.018 0.000 0.806 2245 A HN 0.561 nan 8.150 nan 0.000 0.451 2246 G N -0.043 108.692 108.800 -0.109 0.000 2.694 2246 G HA2 -0.111 3.849 3.960 0.000 0.000 0.247 2246 G HA3 -0.111 3.849 3.960 0.000 0.000 0.247 2246 G C -0.125 174.740 174.900 -0.058 0.000 0.989 2246 G CA 0.087 45.122 45.100 -0.107 0.000 1.252 2246 G HN 1.244 nan 8.290 nan 0.000 0.483 2247 R N 1.893 122.368 120.500 -0.042 0.000 2.784 2247 R HA 0.544 4.884 4.340 0.000 0.000 0.266 2247 R C 1.427 177.716 176.300 -0.018 0.000 1.044 2247 R CA 0.201 56.288 56.100 -0.020 0.000 1.151 2247 R CB 0.346 30.642 30.300 -0.007 0.000 1.037 2247 R HN 0.910 nan 8.270 nan 0.000 0.478 2248 M N 0.636 120.229 119.600 -0.011 0.000 2.226 2248 M HA 0.371 4.851 4.480 0.000 0.000 0.324 2248 M C -1.874 174.423 176.300 -0.006 0.000 1.112 2248 M CA -1.666 53.629 55.300 -0.009 0.000 1.176 2248 M CB 0.105 32.701 32.600 -0.006 0.000 1.430 2248 M HN 0.534 nan 8.290 nan 0.000 0.462 2249 P HA 0.242 nan 4.420 nan 0.000 0.286 2249 P C -1.212 176.089 177.300 0.001 0.000 1.293 2249 P CA -0.313 62.786 63.100 -0.001 0.000 0.770 2249 P CB 0.512 32.211 31.700 -0.001 0.000 1.206 2250 R N -0.100 120.402 120.500 0.003 0.000 2.360 2250 R HA 0.345 4.685 4.340 0.000 0.000 0.318 2250 R C 0.537 176.840 176.300 0.005 0.000 0.950 2250 R CA -0.725 55.378 56.100 0.004 0.000 0.837 2250 R CB 1.837 32.141 30.300 0.007 0.000 1.165 2250 R HN 0.438 nan 8.270 nan 0.000 0.458 2251 K N 0.000 120.402 120.400 0.004 0.000 2.780 2251 K HA 0.000 4.320 4.320 0.000 0.000 0.191 2251 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2251 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2251 K HN 0.000 nan 8.250 nan 0.000 0.543