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 2rh4_1_B DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMAT QDSEVALVTG ATSGIGLEIA RRLGKEGLRV FVCARGEEGL DATA SEQUENCE RTTLKELREA GVEADGRTCD VRSVPEIEAL VAAVVERYGP VDVLVNNAGR DATA SEQUENCE PGGGATAELA DELWLDVVET NLTGVFRVTK QVLKAGGMLE RGTGRIVNIA DATA SEQUENCE STGGKQGVVH AAPYSASKHG VVGFTKALGL ELARTGITVN AVCPGFVETP DATA SEQUENCE MAASVREHYS DIWEVSTEEA FDRITARVPI GRYVQPSEVA EMVAYLIGPG DATA SEQUENCE AAAVTAQALN VCGGLGNY 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.837 176.870 -0.056 0.000 1.165 -6 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 -6 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 -5 V N -3.019 116.848 119.914 -0.078 0.000 3.087 -5 V HA 0.743 4.864 4.120 0.003 0.000 0.306 -5 V C -2.597 173.374 176.094 -0.206 0.000 1.187 -5 V CA -1.876 60.317 62.300 -0.178 0.000 0.999 -5 V CB 1.074 32.831 31.823 -0.111 0.000 1.049 -5 V HN 0.035 nan 8.190 nan 0.000 0.431 -4 P HA 0.135 nan 4.420 nan 0.000 0.258 -4 P C 0.577 177.852 177.300 -0.042 0.000 1.172 -4 P CA 0.427 63.406 63.100 -0.202 0.000 0.762 -4 P CB 0.340 31.894 31.700 -0.244 0.000 0.764 -3 R N 3.070 123.560 120.500 -0.018 0.000 2.148 -3 R HA -0.084 4.257 4.340 0.003 0.000 0.227 -3 R C 1.925 178.241 176.300 0.028 0.000 1.103 -3 R CA 1.742 57.847 56.100 0.009 0.000 0.983 -3 R CB -0.465 29.834 30.300 -0.003 0.000 0.874 -3 R HN 0.656 nan 8.270 nan 0.000 0.451 -2 G N -0.332 108.488 108.800 0.033 0.000 2.654 -2 G HA2 -0.221 3.741 3.960 0.003 0.000 0.215 -2 G HA3 -0.221 3.741 3.960 0.003 0.000 0.215 -2 G C 1.326 176.265 174.900 0.065 0.000 1.310 -2 G CA 0.622 45.742 45.100 0.033 0.000 0.866 -2 G HN 0.442 nan 8.290 nan 0.000 0.558 -1 S N -0.027 115.739 115.700 0.111 0.000 2.383 -1 S HA -0.149 4.322 4.470 0.003 0.000 0.229 -1 S C 1.875 176.539 174.600 0.107 0.000 1.030 -1 S CA 1.630 59.901 58.200 0.118 0.000 1.002 -1 S CB -0.761 62.534 63.200 0.159 0.000 0.829 -1 S HN 0.590 nan 8.310 nan 0.000 0.467 0 H N -0.295 118.776 119.070 0.000 0.000 2.548 0 H HA 0.351 4.909 4.556 0.003 0.000 0.265 0 H C 1.141 176.469 175.328 -0.000 0.000 0.969 0 H CA 0.823 56.872 56.048 0.001 0.000 1.155 0 H CB 0.133 29.896 29.762 0.001 0.000 1.394 0 H HN 0.477 nan 8.280 nan 0.000 0.570 1 M N -0.594 119.070 119.600 0.107 0.000 2.114 1 M HA 0.235 4.717 4.480 0.003 0.000 0.325 1 M C 0.720 177.035 176.300 0.026 0.000 0.946 1 M CA -0.137 55.196 55.300 0.056 0.000 1.137 1 M CB 1.339 33.967 32.600 0.046 0.000 2.041 1 M HN -0.013 nan 8.290 nan 0.000 0.692 2 A N 1.887 124.718 122.820 0.020 0.000 2.498 2 A HA 0.432 4.754 4.320 0.003 0.000 0.239 2 A C 0.588 178.173 177.584 0.001 0.000 1.068 2 A CA 0.715 52.750 52.037 -0.004 0.000 0.766 2 A CB -0.128 18.859 19.000 -0.021 0.000 1.003 2 A HN 0.482 nan 8.150 nan 0.000 0.497 3 T N -0.870 113.681 114.554 -0.005 0.000 2.654 3 T HA 0.406 4.757 4.350 0.003 0.000 0.289 3 T C 0.473 175.178 174.700 0.009 0.000 1.062 3 T CA -0.458 61.646 62.100 0.007 0.000 1.041 3 T CB 0.839 69.712 68.868 0.008 0.000 1.417 3 T HN 0.509 nan 8.240 nan 0.000 0.510 4 Q N -0.114 119.699 119.800 0.022 0.000 2.515 4 Q HA 0.033 4.374 4.340 0.003 0.000 0.212 4 Q C 0.401 176.411 176.000 0.018 0.000 0.970 4 Q CA 0.681 56.504 55.803 0.033 0.000 0.941 4 Q CB -0.026 28.736 28.738 0.041 0.000 0.998 4 Q HN 0.525 nan 8.270 nan 0.000 0.518 5 D N -0.155 120.248 120.400 0.006 0.000 2.360 5 D HA 0.069 4.711 4.640 0.003 0.000 0.210 5 D C -0.008 176.286 176.300 -0.011 0.000 1.047 5 D CA 0.206 54.206 54.000 0.000 0.000 0.854 5 D CB 0.458 41.258 40.800 0.001 0.000 0.936 5 D HN -0.059 nan 8.370 nan 0.000 0.514 6 S N 1.158 116.845 115.700 -0.021 0.000 2.572 6 S HA 0.064 4.535 4.470 0.003 0.000 0.279 6 S C 0.583 175.153 174.600 -0.051 0.000 1.341 6 S CA -0.323 57.853 58.200 -0.039 0.000 1.043 6 S CB 1.303 64.469 63.200 -0.057 0.000 0.887 6 S HN 0.083 nan 8.310 nan 0.000 0.516 7 E N 0.835 121.005 120.200 -0.049 0.000 2.418 7 E HA 0.155 4.506 4.350 0.003 0.000 0.261 7 E C -0.767 175.788 176.600 -0.076 0.000 1.070 7 E CA -0.083 56.289 56.400 -0.047 0.000 0.931 7 E CB 0.537 30.215 29.700 -0.037 0.000 0.954 7 E HN 0.230 nan 8.360 nan 0.000 0.439 8 V N 1.526 121.408 119.914 -0.054 0.000 2.417 8 V HA 0.517 4.638 4.120 0.003 0.000 0.291 8 V C -0.174 175.911 176.094 -0.014 0.000 1.024 8 V CA -0.611 61.655 62.300 -0.056 0.000 0.861 8 V CB 1.412 33.235 31.823 0.000 0.000 0.985 8 V HN 0.738 nan 8.190 nan 0.000 0.436 9 A N 4.863 127.682 122.820 -0.002 0.000 2.350 9 A HA 0.913 5.235 4.320 0.003 0.000 0.324 9 A C -1.269 176.373 177.584 0.096 0.000 1.118 9 A CA -0.576 51.480 52.037 0.032 0.000 0.783 9 A CB 1.495 20.504 19.000 0.014 0.000 1.236 9 A HN 0.798 nan 8.150 nan 0.000 0.457 10 L N 2.954 124.229 121.223 0.086 0.000 2.349 10 L HA 0.697 5.039 4.340 0.003 0.000 0.278 10 L C -1.255 175.670 176.870 0.091 0.000 0.996 10 L CA -0.310 54.604 54.840 0.122 0.000 0.825 10 L CB 1.748 43.851 42.059 0.073 0.000 1.243 10 L HN 0.386 nan 8.230 nan 0.000 0.412 11 V N 3.749 123.727 119.914 0.108 0.000 2.407 11 V HA 0.500 4.621 4.120 0.003 0.000 0.291 11 V C 0.265 176.401 176.094 0.069 0.000 1.018 11 V CA -0.398 61.944 62.300 0.071 0.000 0.842 11 V CB 1.703 33.559 31.823 0.055 0.000 0.996 11 V HN 0.868 nan 8.190 nan 0.000 0.426 12 T N 0.794 115.378 114.554 0.051 0.000 2.909 12 T HA 0.553 4.904 4.350 0.003 0.000 0.289 12 T C 1.013 175.731 174.700 0.031 0.000 1.005 12 T CA 0.347 62.472 62.100 0.042 0.000 1.084 12 T CB 1.409 70.293 68.868 0.027 0.000 0.975 12 T HN 1.955 nan 8.240 nan 0.000 0.509 13 G N 1.052 109.868 108.800 0.027 0.000 2.338 13 G HA2 0.012 3.974 3.960 0.003 0.000 0.296 13 G HA3 0.012 3.974 3.960 0.003 0.000 0.296 13 G C 0.466 175.378 174.900 0.019 0.000 1.040 13 G CA -0.055 45.057 45.100 0.020 0.000 1.004 13 G HN 1.606 nan 8.290 nan 0.000 0.509 14 A N -0.070 122.762 122.820 0.019 0.000 2.684 14 A HA 0.640 4.962 4.320 0.003 0.000 0.288 14 A C 1.688 179.275 177.584 0.005 0.000 1.337 14 A CA 1.214 53.260 52.037 0.015 0.000 0.946 14 A CB -0.057 18.955 19.000 0.020 0.000 1.093 14 A HN 1.309 nan 8.150 nan 0.000 0.543 15 T N -3.796 110.760 114.554 0.004 0.000 3.085 15 T HA 0.439 4.791 4.350 0.003 0.000 0.264 15 T C 0.326 175.026 174.700 -0.000 0.000 1.019 15 T CA 0.370 62.469 62.100 -0.002 0.000 0.910 15 T CB -0.071 68.793 68.868 -0.006 0.000 1.059 15 T HN 0.416 nan 8.240 nan 0.000 0.542 16 S N -1.117 114.586 115.700 0.005 0.000 2.587 16 S HA 0.592 5.064 4.470 0.003 0.000 0.269 16 S C 0.825 175.431 174.600 0.010 0.000 1.154 16 S CA 0.218 58.421 58.200 0.005 0.000 0.824 16 S CB 0.961 64.163 63.200 0.004 0.000 1.118 16 S HN 1.007 nan 8.310 nan 0.000 0.462 17 G N 3.132 111.938 108.800 0.010 0.000 2.672 17 G HA2 -0.329 3.633 3.960 0.003 0.000 0.356 17 G HA3 -0.329 3.633 3.960 0.003 0.000 0.356 17 G C 1.068 175.982 174.900 0.022 0.000 1.312 17 G CA 1.008 46.118 45.100 0.016 0.000 0.980 17 G HN 1.058 nan 8.290 nan 0.000 0.540 18 I N 1.365 121.953 120.570 0.030 0.000 2.118 18 I HA -0.194 3.978 4.170 0.003 0.000 0.241 18 I C 3.173 179.307 176.117 0.028 0.000 1.070 18 I CA 2.094 63.414 61.300 0.033 0.000 1.327 18 I CB -0.899 37.125 38.000 0.040 0.000 1.034 18 I HN 0.604 nan 8.210 nan 0.000 0.405 19 G N 0.865 109.680 108.800 0.026 0.000 2.440 19 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 19 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 19 G C 1.639 176.550 174.900 0.020 0.000 1.154 19 G CA 0.872 45.986 45.100 0.023 0.000 0.767 19 G HN 0.291 nan 8.290 nan 0.000 0.552 20 L N 0.599 121.832 121.223 0.016 0.000 2.056 20 L HA 0.094 4.436 4.340 0.003 0.000 0.207 20 L C 2.510 179.387 176.870 0.013 0.000 1.078 20 L CA 2.450 57.297 54.840 0.011 0.000 0.749 20 L CB -0.637 41.426 42.059 0.007 0.000 0.901 20 L HN 0.243 nan 8.230 nan 0.000 0.433 21 E N -0.075 120.135 120.200 0.017 0.000 2.153 21 E HA -0.181 4.170 4.350 0.003 0.000 0.194 21 E C 2.101 178.713 176.600 0.019 0.000 0.988 21 E CA 1.615 58.026 56.400 0.018 0.000 0.811 21 E CB -0.357 29.357 29.700 0.023 0.000 0.746 21 E HN 0.642 nan 8.360 nan 0.000 0.466 22 I N 0.040 120.623 120.570 0.022 0.000 2.252 22 I HA -0.257 3.915 4.170 0.003 0.000 0.245 22 I C 2.318 178.446 176.117 0.018 0.000 1.102 22 I CA 0.902 62.215 61.300 0.022 0.000 1.385 22 I CB -0.437 37.577 38.000 0.025 0.000 1.064 22 I HN 0.174 nan 8.210 nan 0.000 0.414 23 A N 1.993 124.824 122.820 0.018 0.000 1.873 23 A HA -0.257 4.065 4.320 0.003 0.000 0.218 23 A C 2.358 179.948 177.584 0.010 0.000 1.193 23 A CA 2.264 54.310 52.037 0.015 0.000 0.629 23 A CB -0.717 18.291 19.000 0.012 0.000 0.826 23 A HN 0.509 nan 8.150 nan 0.000 0.447 24 R N -1.574 118.931 120.500 0.009 0.000 2.153 24 R HA 0.024 4.366 4.340 0.003 0.000 0.218 24 R C 2.155 178.460 176.300 0.007 0.000 1.072 24 R CA 1.055 57.160 56.100 0.007 0.000 0.990 24 R CB -0.353 29.951 30.300 0.007 0.000 0.889 24 R HN 0.342 nan 8.270 nan 0.000 0.452 25 R N 1.592 122.098 120.500 0.011 0.000 2.070 25 R HA -0.048 4.293 4.340 0.003 0.000 0.233 25 R C 1.913 178.218 176.300 0.008 0.000 1.137 25 R CA 1.389 57.496 56.100 0.012 0.000 0.945 25 R CB -0.757 29.554 30.300 0.018 0.000 0.845 25 R HN 0.211 nan 8.270 nan 0.000 0.430 26 L N -0.173 121.055 121.223 0.007 0.000 2.093 26 L HA 0.092 4.434 4.340 0.003 0.000 0.208 26 L C 2.282 179.147 176.870 -0.008 0.000 1.085 26 L CA 2.171 57.011 54.840 -0.000 0.000 0.755 26 L CB -1.245 40.815 42.059 0.001 0.000 0.904 26 L HN 0.438 nan 8.230 nan 0.000 0.435 27 G N -0.952 107.844 108.800 -0.006 0.000 2.422 27 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 27 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 27 G C 1.683 176.578 174.900 -0.007 0.000 1.146 27 G CA 0.439 45.532 45.100 -0.011 0.000 0.769 27 G HN 0.346 nan 8.290 nan 0.000 0.547 28 K N 0.209 120.608 120.400 -0.002 0.000 2.439 28 K HA 0.042 4.363 4.320 0.003 0.000 0.197 28 K C 1.726 178.324 176.600 -0.004 0.000 1.041 28 K CA 0.413 56.699 56.287 -0.002 0.000 0.970 28 K CB 0.185 32.684 32.500 -0.001 0.000 0.773 28 K HN 0.144 nan 8.250 nan 0.000 0.479 29 E N -0.199 119.998 120.200 -0.005 0.000 2.489 29 E HA 0.003 4.355 4.350 0.003 0.000 0.193 29 E C 0.956 177.550 176.600 -0.010 0.000 1.057 29 E CA 0.359 56.757 56.400 -0.005 0.000 0.866 29 E CB 0.701 30.399 29.700 -0.003 0.000 0.916 29 E HN 0.480 nan 8.360 nan 0.000 0.500 30 G N 0.822 109.614 108.800 -0.014 0.000 2.144 30 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 30 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 30 G C -0.029 174.847 174.900 -0.039 0.000 0.988 30 G CA 0.020 45.109 45.100 -0.019 0.000 0.659 30 G HN 0.129 nan 8.290 nan 0.000 0.522 31 L N 0.616 121.810 121.223 -0.048 0.000 2.357 31 L HA 0.609 4.950 4.340 0.003 0.000 0.273 31 L C 1.164 177.957 176.870 -0.127 0.000 1.080 31 L CA -0.613 54.181 54.840 -0.077 0.000 0.803 31 L CB 0.903 42.928 42.059 -0.056 0.000 1.174 31 L HN 0.144 nan 8.230 nan 0.000 0.443 32 R N 1.622 121.984 120.500 -0.231 0.000 2.267 32 R HA 0.444 4.786 4.340 0.003 0.000 0.319 32 R C -1.147 174.953 176.300 -0.333 0.000 1.067 32 R CA -0.478 55.348 56.100 -0.456 0.000 0.936 32 R CB 0.687 30.438 30.300 -0.915 0.000 1.006 32 R HN 0.318 nan 8.270 nan 0.000 0.452 33 V N 4.716 124.538 119.914 -0.153 0.000 2.398 33 V HA 0.320 4.441 4.120 0.003 0.000 0.286 33 V C -0.588 175.633 176.094 0.211 0.000 1.026 33 V CA -0.710 61.609 62.300 0.032 0.000 0.868 33 V CB 1.130 32.965 31.823 0.020 0.000 0.982 33 V HN 0.530 nan 8.190 nan 0.000 0.443 34 F N 5.926 125.966 119.950 0.150 0.000 2.426 34 F HA 0.715 5.243 4.527 0.003 0.000 0.348 34 F C 0.144 175.995 175.800 0.085 0.000 1.124 34 F CA -0.468 57.640 58.000 0.179 0.000 1.008 34 F CB 1.535 40.661 39.000 0.209 0.000 1.139 34 F HN 0.456 nan 8.300 nan 0.000 0.452 35 V N 2.493 122.386 119.914 -0.035 0.000 3.302 35 V HA 0.857 4.978 4.120 0.003 0.000 0.304 35 V C -0.478 175.638 176.094 0.037 0.000 1.209 35 V CA -0.973 61.343 62.300 0.027 0.000 1.032 35 V CB 1.411 33.216 31.823 -0.030 0.000 1.219 35 V HN 1.154 nan 8.190 nan 0.000 0.469 36 C N -0.165 119.156 119.300 0.036 0.000 3.274 36 C HA 0.925 5.387 4.460 0.003 0.000 0.415 36 C C -0.391 174.615 174.990 0.027 0.000 1.009 36 C CA 0.305 59.352 59.018 0.048 0.000 1.163 36 C CB 0.345 28.147 27.740 0.104 0.000 1.549 36 C HN 2.489 nan 8.230 nan 0.000 0.599 37 A N 4.132 126.962 122.820 0.017 0.000 2.593 37 A HA 0.864 5.185 4.320 0.003 0.000 0.304 37 A C 0.485 178.077 177.584 0.012 0.000 1.233 37 A CA -0.545 51.501 52.037 0.015 0.000 0.661 37 A CB 0.651 19.656 19.000 0.008 0.000 1.338 37 A HN 0.929 nan 8.150 nan 0.000 0.495 38 R N -0.165 120.340 120.500 0.008 0.000 2.075 38 R HA 0.109 4.451 4.340 0.003 0.000 0.226 38 R C 1.204 177.506 176.300 0.004 0.000 1.114 38 R CA 0.862 56.966 56.100 0.007 0.000 0.972 38 R CB -0.264 30.039 30.300 0.005 0.000 0.869 38 R HN 0.730 nan 8.270 nan 0.000 0.437 39 G N 1.122 109.923 108.800 0.001 0.000 2.356 39 G HA2 -0.076 3.886 3.960 0.003 0.000 0.273 39 G HA3 -0.076 3.886 3.960 0.003 0.000 0.273 39 G C 0.316 175.213 174.900 -0.004 0.000 1.213 39 G CA -0.258 44.841 45.100 -0.001 0.000 0.955 39 G HN 0.289 nan 8.290 nan 0.000 0.454 40 E N 1.699 121.896 120.200 -0.005 0.000 2.077 40 E HA -0.206 4.146 4.350 0.003 0.000 0.193 40 E C 1.952 178.546 176.600 -0.011 0.000 0.989 40 E CA 1.402 57.797 56.400 -0.008 0.000 0.800 40 E CB 0.137 29.833 29.700 -0.006 0.000 0.746 40 E HN 0.612 nan 8.360 nan 0.000 0.452 41 E N -0.081 120.114 120.200 -0.009 0.000 2.031 41 E HA -0.120 4.231 4.350 0.003 0.000 0.193 41 E C 1.918 178.511 176.600 -0.012 0.000 0.994 41 E CA 1.752 58.146 56.400 -0.010 0.000 0.800 41 E CB -0.822 28.873 29.700 -0.008 0.000 0.752 41 E HN 0.341 nan 8.360 nan 0.000 0.447 42 G N 0.664 109.458 108.800 -0.010 0.000 2.422 42 G HA2 -0.249 3.712 3.960 0.003 0.000 0.218 42 G HA3 -0.249 3.712 3.960 0.003 0.000 0.218 42 G C 1.529 176.419 174.900 -0.016 0.000 1.146 42 G CA 0.938 46.032 45.100 -0.011 0.000 0.769 42 G HN 0.353 nan 8.290 nan 0.000 0.547 43 L N 0.439 121.650 121.223 -0.019 0.000 2.042 43 L HA 0.026 4.368 4.340 0.003 0.000 0.210 43 L C 2.807 179.655 176.870 -0.037 0.000 1.076 43 L CA 1.840 56.662 54.840 -0.030 0.000 0.749 43 L CB -0.467 41.572 42.059 -0.032 0.000 0.893 43 L HN 0.111 nan 8.230 nan 0.000 0.432 44 R N -0.817 119.665 120.500 -0.029 0.000 2.062 44 R HA -0.087 4.254 4.340 0.003 0.000 0.229 44 R C 2.315 178.601 176.300 -0.024 0.000 1.128 44 R CA 1.819 57.902 56.100 -0.029 0.000 0.960 44 R CB -0.935 29.352 30.300 -0.022 0.000 0.855 44 R HN 0.670 nan 8.270 nan 0.000 0.432 45 T N -2.410 112.133 114.554 -0.019 0.000 2.788 45 T HA -0.108 4.244 4.350 0.003 0.000 0.268 45 T C 1.914 176.604 174.700 -0.016 0.000 1.044 45 T CA 1.786 63.877 62.100 -0.015 0.000 1.139 45 T CB -0.511 68.349 68.868 -0.012 0.000 0.867 45 T HN 0.088 nan 8.240 nan 0.000 0.454 46 T N 2.220 116.762 114.554 -0.020 0.000 2.737 46 T HA 0.147 4.499 4.350 0.003 0.000 0.265 46 T C 1.901 176.585 174.700 -0.026 0.000 1.038 46 T CA 1.198 63.286 62.100 -0.020 0.000 1.144 46 T CB -0.506 68.349 68.868 -0.022 0.000 0.866 46 T HN 0.294 nan 8.240 nan 0.000 0.434 47 L N 0.690 121.890 121.223 -0.038 0.000 2.083 47 L HA -0.107 4.234 4.340 0.003 0.000 0.209 47 L C 2.671 179.525 176.870 -0.026 0.000 1.083 47 L CA 1.362 56.175 54.840 -0.044 0.000 0.752 47 L CB -0.421 41.600 42.059 -0.064 0.000 0.899 47 L HN 0.229 nan 8.230 nan 0.000 0.433 48 K N 0.329 120.716 120.400 -0.021 0.000 2.062 48 K HA -0.224 4.098 4.320 0.003 0.000 0.205 48 K C 2.062 178.658 176.600 -0.007 0.000 1.051 48 K CA 1.357 57.636 56.287 -0.013 0.000 0.941 48 K CB 0.040 32.533 32.500 -0.012 0.000 0.719 48 K HN 0.237 nan 8.250 nan 0.000 0.440 49 E N 0.604 120.799 120.200 -0.008 0.000 2.110 49 E HA -0.180 4.171 4.350 0.003 0.000 0.193 49 E C 2.023 178.622 176.600 -0.001 0.000 0.988 49 E CA 0.917 57.315 56.400 -0.004 0.000 0.804 49 E CB 0.022 29.719 29.700 -0.005 0.000 0.745 49 E HN 0.321 nan 8.360 nan 0.000 0.458 50 L N 0.226 121.447 121.223 -0.004 0.000 2.056 50 L HA -0.148 4.194 4.340 0.003 0.000 0.207 50 L C 2.917 179.791 176.870 0.007 0.000 1.078 50 L CA 1.123 55.962 54.840 -0.000 0.000 0.749 50 L CB -0.426 41.630 42.059 -0.005 0.000 0.901 50 L HN 0.136 nan 8.230 nan 0.000 0.433 51 R N 0.563 121.067 120.500 0.006 0.000 2.081 51 R HA -0.179 4.163 4.340 0.003 0.000 0.235 51 R C 2.071 178.381 176.300 0.017 0.000 1.131 51 R CA 1.574 57.681 56.100 0.013 0.000 0.960 51 R CB -0.060 30.245 30.300 0.008 0.000 0.856 51 R HN 0.416 nan 8.270 nan 0.000 0.436 52 E N -0.401 119.806 120.200 0.012 0.000 2.265 52 E HA -0.148 4.204 4.350 0.003 0.000 0.196 52 E C 1.516 178.126 176.600 0.016 0.000 0.996 52 E CA 0.925 57.333 56.400 0.013 0.000 0.832 52 E CB 0.028 29.732 29.700 0.008 0.000 0.756 52 E HN 0.417 nan 8.360 nan 0.000 0.491 53 A N 0.389 123.217 122.820 0.013 0.000 2.238 53 A HA 0.248 4.570 4.320 0.003 0.000 0.208 53 A C 1.652 179.247 177.584 0.018 0.000 1.177 53 A CA 0.738 52.782 52.037 0.012 0.000 0.804 53 A CB -0.165 18.840 19.000 0.008 0.000 0.823 53 A HN 0.304 nan 8.150 nan 0.000 0.482 54 G N -1.394 107.425 108.800 0.031 0.000 2.142 54 G HA2 -0.151 3.811 3.960 0.003 0.000 0.225 54 G HA3 -0.151 3.811 3.960 0.003 0.000 0.225 54 G C -0.034 174.893 174.900 0.044 0.000 1.015 54 G CA 0.098 45.230 45.100 0.053 0.000 0.716 54 G HN 0.789 nan 8.290 nan 0.000 0.508 55 V N 0.294 120.225 119.914 0.028 0.000 2.427 55 V HA 0.565 4.687 4.120 0.003 0.000 0.286 55 V C 0.483 176.591 176.094 0.023 0.000 1.034 55 V CA -0.724 61.587 62.300 0.018 0.000 0.893 55 V CB 1.830 33.658 31.823 0.009 0.000 0.982 55 V HN 0.415 nan 8.190 nan 0.000 0.452 56 E N 3.997 124.206 120.200 0.014 0.000 2.070 56 E HA 0.562 4.914 4.350 0.003 0.000 0.282 56 E C -0.235 176.397 176.600 0.053 0.000 1.104 56 E CA 0.149 56.571 56.400 0.036 0.000 0.876 56 E CB 0.547 30.246 29.700 -0.002 0.000 1.055 56 E HN 0.862 nan 8.360 nan 0.000 0.401 57 A N 4.003 126.890 122.820 0.112 0.000 2.532 57 A HA 0.791 5.113 4.320 0.003 0.000 0.290 57 A C -1.121 176.526 177.584 0.105 0.000 1.143 57 A CA -0.719 51.393 52.037 0.126 0.000 0.728 57 A CB 1.776 20.791 19.000 0.024 0.000 1.317 57 A HN 0.598 nan 8.150 nan 0.000 0.414 58 D N -2.040 118.331 120.400 -0.049 0.000 2.639 58 D HA 0.681 5.323 4.640 0.003 0.000 0.271 58 D C -0.387 175.419 176.300 -0.824 0.000 1.254 58 D CA 0.779 54.572 54.000 -0.345 0.000 0.810 58 D CB 2.067 42.657 40.800 -0.350 0.000 1.351 58 D HN 1.181 nan 8.370 nan 0.000 0.427 59 G N 0.023 108.289 108.800 -0.891 0.000 2.600 59 G HA2 0.685 4.647 3.960 0.003 0.000 0.293 59 G HA3 0.685 4.647 3.960 0.003 0.000 0.293 59 G C -1.633 173.020 174.900 -0.412 0.000 1.408 59 G CA -0.658 43.935 45.100 -0.845 0.000 0.782 59 G HN 0.481 nan 8.290 nan 0.000 0.482 60 R N -0.780 119.652 120.500 -0.112 0.000 2.664 60 R HA 0.566 4.908 4.340 0.003 0.000 0.266 60 R C -0.511 175.822 176.300 0.054 0.000 1.046 60 R CA -0.348 55.785 56.100 0.055 0.000 0.885 60 R CB 1.613 32.059 30.300 0.243 0.000 1.254 60 R HN 0.903 nan 8.270 nan 0.000 0.465 61 T N -0.818 113.758 114.554 0.037 0.000 2.910 61 T HA 0.518 4.870 4.350 0.003 0.000 0.293 61 T C -0.091 174.633 174.700 0.040 0.000 1.015 61 T CA -0.496 61.621 62.100 0.028 0.000 1.094 61 T CB 1.038 69.915 68.868 0.014 0.000 0.968 61 T HN 0.594 nan 8.240 nan 0.000 0.521 62 C N 3.064 122.384 119.300 0.033 0.000 3.046 62 C HA 0.433 4.895 4.460 0.003 0.000 0.388 62 C C -1.524 173.476 174.990 0.017 0.000 1.041 62 C CA -0.780 58.255 59.018 0.029 0.000 1.241 62 C CB 0.977 28.742 27.740 0.042 0.000 1.638 62 C HN 1.068 nan 8.230 nan 0.000 0.539 63 D N 3.273 123.679 120.400 0.009 0.000 2.317 63 D HA 0.236 4.878 4.640 0.003 0.000 0.234 63 D C 1.387 177.686 176.300 -0.002 0.000 1.112 63 D CA -0.015 53.987 54.000 0.004 0.000 0.840 63 D CB 1.904 42.705 40.800 0.002 0.000 1.078 63 D HN 0.735 nan 8.370 nan 0.000 0.486 64 V N 2.831 122.742 119.914 -0.005 0.000 3.186 64 V HA -0.110 4.011 4.120 0.003 0.000 0.270 64 V C 1.668 177.751 176.094 -0.018 0.000 1.149 64 V CA 1.040 63.331 62.300 -0.015 0.000 1.160 64 V CB -0.716 31.095 31.823 -0.019 0.000 0.758 64 V HN 0.399 nan 8.190 nan 0.000 0.516 65 R N 0.774 121.268 120.500 -0.011 0.000 2.313 65 R HA 0.242 4.584 4.340 0.003 0.000 0.199 65 R C 0.940 177.238 176.300 -0.004 0.000 0.958 65 R CA 0.626 56.722 56.100 -0.008 0.000 1.047 65 R CB 0.125 30.422 30.300 -0.005 0.000 0.955 65 R HN 0.514 nan 8.270 nan 0.000 0.481 66 S N -0.083 115.613 115.700 -0.007 0.000 2.530 66 S HA 0.199 4.671 4.470 0.003 0.000 0.322 66 S C 1.134 175.726 174.600 -0.013 0.000 1.085 66 S CA -0.747 57.449 58.200 -0.006 0.000 1.096 66 S CB 1.609 64.807 63.200 -0.003 0.000 0.988 66 S HN -0.080 nan 8.310 nan 0.000 0.466 67 V N 7.292 127.199 119.914 -0.012 0.000 2.295 67 V HA -0.033 4.089 4.120 0.003 0.000 0.246 67 V C -0.548 175.532 176.094 -0.024 0.000 1.049 67 V CA 1.777 64.063 62.300 -0.023 0.000 1.024 67 V CB -1.214 30.602 31.823 -0.012 0.000 0.648 67 V HN 0.750 nan 8.190 nan 0.000 0.447 68 P HA -0.162 nan 4.420 nan 0.000 0.217 68 P C 1.429 178.720 177.300 -0.015 0.000 1.150 68 P CA 1.424 64.515 63.100 -0.014 0.000 0.832 68 P CB 0.062 31.758 31.700 -0.008 0.000 0.787 69 E N -0.234 119.960 120.200 -0.011 0.000 2.106 69 E HA -0.087 4.264 4.350 0.003 0.000 0.192 69 E C 2.256 178.849 176.600 -0.012 0.000 0.984 69 E CA 0.760 57.156 56.400 -0.006 0.000 0.806 69 E CB -0.418 29.282 29.700 -0.000 0.000 0.750 69 E HN 0.277 nan 8.360 nan 0.000 0.458 70 I N 1.109 121.666 120.570 -0.023 0.000 2.315 70 I HA -0.247 3.925 4.170 0.003 0.000 0.248 70 I C 2.601 178.690 176.117 -0.046 0.000 1.117 70 I CA 1.046 62.325 61.300 -0.035 0.000 1.404 70 I CB -0.177 37.790 38.000 -0.054 0.000 1.071 70 I HN 0.134 nan 8.210 nan 0.000 0.419 71 E N 1.265 121.439 120.200 -0.045 0.000 2.077 71 E HA -0.240 4.112 4.350 0.003 0.000 0.193 71 E C 2.280 178.851 176.600 -0.048 0.000 0.989 71 E CA 1.325 57.695 56.400 -0.049 0.000 0.800 71 E CB -0.002 29.674 29.700 -0.039 0.000 0.746 71 E HN 0.487 nan 8.360 nan 0.000 0.452 72 A N 0.937 123.736 122.820 -0.035 0.000 1.930 72 A HA -0.134 4.187 4.320 0.003 0.000 0.217 72 A C 2.089 179.646 177.584 -0.044 0.000 1.175 72 A CA 1.084 53.102 52.037 -0.032 0.000 0.627 72 A CB -0.551 18.441 19.000 -0.012 0.000 0.815 72 A HN 0.376 nan 8.150 nan 0.000 0.443 73 L N 0.115 121.317 121.223 -0.035 0.000 1.994 73 L HA -0.121 4.221 4.340 0.003 0.000 0.208 73 L C 2.340 179.115 176.870 -0.159 0.000 1.071 73 L CA 2.212 57.027 54.840 -0.042 0.000 0.745 73 L CB -0.740 41.323 42.059 0.006 0.000 0.892 73 L HN 0.137 nan 8.230 nan 0.000 0.431 74 V N 0.374 120.211 119.914 -0.128 0.000 2.407 74 V HA -0.291 3.831 4.120 0.003 0.000 0.248 74 V C 2.836 178.824 176.094 -0.177 0.000 1.055 74 V CA 1.619 63.825 62.300 -0.156 0.000 1.049 74 V CB -1.506 30.255 31.823 -0.103 0.000 0.662 74 V HN 0.645 nan 8.190 nan 0.000 0.455 75 A N -0.041 122.698 122.820 -0.135 0.000 1.933 75 A HA -0.084 4.238 4.320 0.003 0.000 0.218 75 A C 2.437 179.923 177.584 -0.163 0.000 1.175 75 A CA 1.991 53.957 52.037 -0.119 0.000 0.628 75 A CB -0.709 18.245 19.000 -0.078 0.000 0.814 75 A HN 0.560 nan 8.150 nan 0.000 0.444 76 A N -0.621 122.075 122.820 -0.206 0.000 1.858 76 A HA -0.046 4.276 4.320 0.003 0.000 0.216 76 A C 2.354 179.639 177.584 -0.498 0.000 1.190 76 A CA 1.856 53.744 52.037 -0.249 0.000 0.617 76 A CB -1.214 17.707 19.000 -0.131 0.000 0.827 76 A HN 0.898 nan 8.150 nan 0.000 0.443 77 V N -0.180 119.202 119.914 -0.887 0.000 2.343 77 V HA -0.185 3.936 4.120 0.003 0.000 0.247 77 V C 2.357 178.262 176.094 -0.315 0.000 1.051 77 V CA 2.467 64.219 62.300 -0.913 0.000 1.036 77 V CB -0.410 30.933 31.823 -0.800 0.000 0.654 77 V HN 0.306 nan 8.190 nan 0.000 0.451 78 V N 0.307 120.085 119.914 -0.227 0.000 2.515 78 V HA -0.176 3.946 4.120 0.003 0.000 0.250 78 V C 2.535 178.578 176.094 -0.084 0.000 1.058 78 V CA 2.228 64.463 62.300 -0.108 0.000 1.064 78 V CB -0.613 31.156 31.823 -0.090 0.000 0.675 78 V HN 0.715 nan 8.190 nan 0.000 0.461 79 E N 0.722 120.853 120.200 -0.116 0.000 2.076 79 E HA -0.182 4.169 4.350 0.003 0.000 0.190 79 E C 2.239 178.788 176.600 -0.084 0.000 0.979 79 E CA 1.209 57.560 56.400 -0.082 0.000 0.807 79 E CB -0.213 29.440 29.700 -0.078 0.000 0.761 79 E HN 0.389 nan 8.360 nan 0.000 0.454 80 R N -1.131 119.284 120.500 -0.142 0.000 2.062 80 R HA -0.028 4.313 4.340 0.003 0.000 0.229 80 R C 1.333 177.504 176.300 -0.215 0.000 1.128 80 R CA 1.728 57.693 56.100 -0.225 0.000 0.960 80 R CB -0.510 29.600 30.300 -0.316 0.000 0.855 80 R HN 0.290 nan 8.270 nan 0.000 0.432 81 Y N -1.948 118.369 120.300 0.029 0.000 2.589 81 Y HA 0.515 5.067 4.550 0.003 0.000 0.271 81 Y C 0.987 176.886 175.900 -0.001 0.000 1.107 81 Y CA 0.309 58.427 58.100 0.030 0.000 1.273 81 Y CB 0.657 39.153 38.460 0.061 0.000 1.266 81 Y HN 0.297 nan 8.280 nan 0.000 0.504 82 G N 0.199 109.073 108.800 0.122 0.000 2.343 82 G HA2 -0.032 3.929 3.960 0.003 0.000 0.562 82 G HA3 -0.032 3.929 3.960 0.003 0.000 0.562 82 G C -2.940 171.976 174.900 0.026 0.000 1.269 82 G CA -1.169 43.963 45.100 0.054 0.000 1.011 82 G HN -0.156 nan 8.290 nan 0.000 0.498 83 P HA 0.322 nan 4.420 nan 0.000 0.264 83 P C 0.398 177.698 177.300 -0.000 0.000 1.183 83 P CA 0.088 63.185 63.100 -0.005 0.000 0.763 83 P CB 0.762 32.458 31.700 -0.006 0.000 0.807 84 V N 3.958 123.866 119.914 -0.010 0.000 2.521 84 V HA 0.002 4.124 4.120 0.003 0.000 0.286 84 V C 1.429 177.519 176.094 -0.006 0.000 1.034 84 V CA 0.686 62.983 62.300 -0.005 0.000 1.045 84 V CB 0.293 32.109 31.823 -0.012 0.000 0.974 84 V HN 0.580 nan 8.190 nan 0.000 0.480 85 D N 2.764 123.160 120.400 -0.006 0.000 2.323 85 D HA 0.102 4.744 4.640 0.003 0.000 0.218 85 D C 0.145 176.438 176.300 -0.012 0.000 0.973 85 D CA 0.978 54.971 54.000 -0.012 0.000 0.890 85 D CB 1.114 41.903 40.800 -0.017 0.000 1.011 85 D HN 0.376 nan 8.370 nan 0.000 0.499 86 V N 2.068 121.978 119.914 -0.007 0.000 2.531 86 V HA 0.319 4.440 4.120 0.003 0.000 0.301 86 V C -0.866 175.233 176.094 0.009 0.000 1.034 86 V CA -0.864 61.433 62.300 -0.004 0.000 0.865 86 V CB 2.554 34.372 31.823 -0.008 0.000 0.995 86 V HN -0.030 nan 8.190 nan 0.000 0.424 87 L N 6.718 127.947 121.223 0.010 0.000 2.349 87 L HA 0.782 5.124 4.340 0.003 0.000 0.278 87 L C -0.823 176.062 176.870 0.024 0.000 0.996 87 L CA -0.119 54.733 54.840 0.020 0.000 0.825 87 L CB 1.892 43.963 42.059 0.019 0.000 1.243 87 L HN 0.420 nan 8.230 nan 0.000 0.412 88 V N 4.870 124.801 119.914 0.029 0.000 2.350 88 V HA 0.416 4.538 4.120 0.003 0.000 0.285 88 V C -0.244 175.868 176.094 0.030 0.000 1.014 88 V CA -0.581 61.736 62.300 0.028 0.000 0.831 88 V CB 1.330 33.169 31.823 0.027 0.000 1.000 88 V HN 0.795 nan 8.190 nan 0.000 0.433 89 N N 3.632 122.349 118.700 0.030 0.000 2.521 89 N HA 0.197 4.938 4.740 0.003 0.000 0.236 89 N C 0.805 176.325 175.510 0.017 0.000 1.067 89 N CA -0.241 52.822 53.050 0.021 0.000 0.939 89 N CB 0.481 38.981 38.487 0.022 0.000 1.201 89 N HN 0.717 nan 8.380 nan 0.000 0.511 90 N N 1.948 120.659 118.700 0.018 0.000 2.407 90 N HA 0.128 4.870 4.740 0.003 0.000 0.182 90 N C -0.047 175.473 175.510 0.016 0.000 1.079 90 N CA -0.202 52.859 53.050 0.019 0.000 0.882 90 N CB 0.409 38.910 38.487 0.024 0.000 1.106 90 N HN 0.469 nan 8.380 nan 0.000 0.461 91 A N -0.028 122.800 122.820 0.012 0.000 2.567 91 A HA 0.498 4.820 4.320 0.003 0.000 0.240 91 A C 0.629 178.216 177.584 0.005 0.000 1.053 91 A CA 0.826 52.868 52.037 0.009 0.000 0.755 91 A CB -0.647 18.355 19.000 0.004 0.000 0.978 91 A HN 0.467 nan 8.150 nan 0.000 0.507 92 G N 1.631 110.440 108.800 0.014 0.000 2.466 92 G HA2 0.628 4.590 3.960 0.003 0.000 0.291 92 G HA3 0.628 4.590 3.960 0.003 0.000 0.291 92 G C -1.073 173.850 174.900 0.038 0.000 1.460 92 G CA -0.530 44.583 45.100 0.021 0.000 0.791 92 G HN 1.341 nan 8.290 nan 0.000 0.505 93 R N -0.338 120.194 120.500 0.053 0.000 2.740 93 R HA 0.784 5.126 4.340 0.003 0.000 0.273 93 R C -3.148 173.195 176.300 0.072 0.000 0.998 93 R CA -1.667 54.457 56.100 0.039 0.000 0.900 93 R CB 1.773 32.075 30.300 0.003 0.000 1.223 93 R HN 0.380 nan 8.270 nan 0.000 0.466 94 P HA 0.411 nan 4.420 nan 0.000 0.276 94 P C -0.769 176.457 177.300 -0.124 0.000 1.261 94 P CA -0.594 62.404 63.100 -0.169 0.000 0.800 94 P CB 1.072 32.616 31.700 -0.260 0.000 1.066 95 G N -0.834 107.867 108.800 -0.164 0.000 2.635 95 G HA2 0.578 4.539 3.960 0.003 0.000 0.295 95 G HA3 0.578 4.539 3.960 0.003 0.000 0.295 95 G C -1.047 173.776 174.900 -0.129 0.000 1.359 95 G CA -0.181 44.844 45.100 -0.124 0.000 1.232 95 G HN 0.730 nan 8.290 nan 0.000 0.597 96 G N -0.715 107.982 108.800 -0.173 0.000 2.634 96 G HA2 1.084 5.046 3.960 0.003 0.000 0.309 96 G HA3 1.084 5.046 3.960 0.003 0.000 0.309 96 G C -0.008 174.850 174.900 -0.069 0.000 1.299 96 G CA 0.341 45.374 45.100 -0.111 0.000 0.798 96 G HN 2.349 nan 8.290 nan 0.000 0.490 97 G N -2.002 106.785 108.800 -0.023 0.000 2.423 97 G HA2 0.486 4.448 3.960 0.003 0.000 0.684 97 G HA3 0.486 4.448 3.960 0.003 0.000 0.684 97 G C 0.045 174.985 174.900 0.067 0.000 1.309 97 G CA 0.278 45.362 45.100 -0.026 0.000 0.950 97 G HN 2.199 nan 8.290 nan 0.000 0.587 98 A N 0.296 123.137 122.820 0.035 0.000 2.515 98 A HA 0.540 4.861 4.320 0.003 0.000 0.263 98 A C 1.757 179.419 177.584 0.129 0.000 1.096 98 A CA 1.517 53.640 52.037 0.143 0.000 0.769 98 A CB -0.194 18.856 19.000 0.083 0.000 1.040 98 A HN 1.648 nan 8.150 nan 0.000 0.505 99 T N 3.073 117.721 114.554 0.157 0.000 2.653 99 T HA -0.231 4.120 4.350 0.003 0.000 0.268 99 T C 2.102 176.843 174.700 0.069 0.000 1.035 99 T CA 2.213 64.385 62.100 0.120 0.000 1.154 99 T CB -0.247 68.688 68.868 0.112 0.000 0.862 99 T HN 0.953 nan 8.240 nan 0.000 0.441 100 A N 0.997 123.852 122.820 0.059 0.000 2.172 100 A HA -0.047 4.275 4.320 0.003 0.000 0.216 100 A C 1.923 179.523 177.584 0.027 0.000 1.154 100 A CA 0.964 53.019 52.037 0.030 0.000 0.701 100 A CB -0.096 18.923 19.000 0.032 0.000 0.789 100 A HN 0.384 nan 8.150 nan 0.000 0.465 101 E N -1.239 118.985 120.200 0.040 0.000 2.562 101 E HA 0.192 4.544 4.350 0.003 0.000 0.214 101 E C -0.124 176.499 176.600 0.039 0.000 0.979 101 E CA -0.333 56.087 56.400 0.033 0.000 1.002 101 E CB 0.011 29.730 29.700 0.032 0.000 1.048 101 E HN 0.542 nan 8.360 nan 0.000 0.488 102 L N 2.203 123.459 121.223 0.054 0.000 2.477 102 L HA 0.174 4.515 4.340 0.003 0.000 0.272 102 L C 0.182 177.095 176.870 0.070 0.000 1.157 102 L CA -0.175 54.711 54.840 0.077 0.000 0.889 102 L CB 0.501 42.636 42.059 0.126 0.000 1.158 102 L HN -0.035 nan 8.230 nan 0.000 0.473 103 A N 3.723 126.585 122.820 0.069 0.000 2.498 103 A HA -0.032 4.289 4.320 0.003 0.000 0.239 103 A C 0.935 178.576 177.584 0.094 0.000 1.068 103 A CA 0.240 52.314 52.037 0.063 0.000 0.766 103 A CB 0.207 19.240 19.000 0.054 0.000 1.003 103 A HN 0.959 nan 8.150 nan 0.000 0.497 104 D N 0.697 121.138 120.400 0.068 0.000 2.123 104 D HA -0.159 4.483 4.640 0.003 0.000 0.196 104 D C 1.558 177.943 176.300 0.141 0.000 0.992 104 D CA 1.861 55.912 54.000 0.084 0.000 0.833 104 D CB 0.206 41.027 40.800 0.034 0.000 0.954 104 D HN 0.604 nan 8.370 nan 0.000 0.455 105 E N -0.178 120.080 120.200 0.096 0.000 2.110 105 E HA -0.147 4.205 4.350 0.003 0.000 0.193 105 E C 2.083 178.740 176.600 0.094 0.000 0.988 105 E CA 0.320 56.772 56.400 0.087 0.000 0.804 105 E CB -0.392 29.341 29.700 0.055 0.000 0.745 105 E HN 0.341 nan 8.360 nan 0.000 0.458 106 L N 0.678 121.962 121.223 0.101 0.000 2.027 106 L HA -0.115 4.227 4.340 0.003 0.000 0.206 106 L C 2.169 179.100 176.870 0.103 0.000 1.074 106 L CA 1.730 56.618 54.840 0.080 0.000 0.745 106 L CB -0.881 41.222 42.059 0.073 0.000 0.898 106 L HN 0.286 nan 8.230 nan 0.000 0.433 107 W N 0.324 121.625 121.300 0.002 0.000 2.335 107 W HA -0.258 4.404 4.660 0.003 0.000 0.311 107 W C 2.170 178.690 176.519 0.002 0.000 1.213 107 W CA 2.105 59.452 57.345 0.004 0.000 1.274 107 W CB -0.484 28.977 29.460 0.003 0.000 1.148 107 W HN 0.228 nan 8.180 nan 0.000 0.498 108 L N 0.407 121.778 121.223 0.247 0.000 2.046 108 L HA -0.241 4.100 4.340 0.003 0.000 0.208 108 L C 2.323 179.195 176.870 0.002 0.000 1.077 108 L CA 2.080 57.004 54.840 0.141 0.000 0.747 108 L CB -1.079 41.071 42.059 0.151 0.000 0.896 108 L HN -0.084 nan 8.230 nan 0.000 0.432 109 D N -0.429 119.971 120.400 0.000 0.000 2.117 109 D HA -0.146 4.496 4.640 0.003 0.000 0.198 109 D C 2.137 178.396 176.300 -0.069 0.000 0.982 109 D CA 0.883 54.869 54.000 -0.023 0.000 0.828 109 D CB 0.204 41.000 40.800 -0.006 0.000 0.967 109 D HN -0.008 nan 8.370 nan 0.000 0.464 110 V N -0.190 119.655 119.914 -0.116 0.000 2.295 110 V HA -0.215 3.907 4.120 0.003 0.000 0.246 110 V C 2.579 178.547 176.094 -0.209 0.000 1.049 110 V CA 1.336 63.543 62.300 -0.156 0.000 1.024 110 V CB -0.438 31.260 31.823 -0.208 0.000 0.648 110 V HN 0.148 nan 8.190 nan 0.000 0.447 111 V N -0.104 119.626 119.914 -0.306 0.000 2.307 111 V HA -0.280 3.842 4.120 0.003 0.000 0.245 111 V C 2.453 178.462 176.094 -0.141 0.000 1.045 111 V CA 2.313 64.448 62.300 -0.275 0.000 1.024 111 V CB -0.573 31.056 31.823 -0.323 0.000 0.651 111 V HN 0.676 nan 8.190 nan 0.000 0.449 112 E N -0.120 120.025 120.200 -0.092 0.000 2.077 112 E HA -0.215 4.137 4.350 0.003 0.000 0.193 112 E C 2.156 178.726 176.600 -0.050 0.000 0.989 112 E CA 1.932 58.304 56.400 -0.047 0.000 0.800 112 E CB -0.071 29.618 29.700 -0.019 0.000 0.746 112 E HN 0.653 nan 8.360 nan 0.000 0.452 113 T N 0.813 115.332 114.554 -0.058 0.000 2.668 113 T HA -0.078 4.274 4.350 0.003 0.000 0.258 113 T C 1.591 176.254 174.700 -0.061 0.000 1.051 113 T CA 1.266 63.337 62.100 -0.048 0.000 1.155 113 T CB -0.351 68.495 68.868 -0.038 0.000 0.864 113 T HN 0.157 nan 8.240 nan 0.000 0.413 114 N N 1.008 119.659 118.700 -0.082 0.000 2.142 114 N HA 0.009 4.751 4.740 0.003 0.000 0.186 114 N C 1.577 177.019 175.510 -0.114 0.000 1.023 114 N CA 0.693 53.684 53.050 -0.099 0.000 0.852 114 N CB -0.377 38.027 38.487 -0.137 0.000 0.998 114 N HN 0.201 nan 8.380 nan 0.000 0.424 115 L N -0.114 121.034 121.223 -0.125 0.000 2.379 115 L HA 0.195 4.537 4.340 0.003 0.000 0.190 115 L C 1.815 178.610 176.870 -0.126 0.000 1.111 115 L CA 1.455 56.218 54.840 -0.129 0.000 0.820 115 L CB -1.080 40.904 42.059 -0.125 0.000 1.046 115 L HN -0.042 nan 8.230 nan 0.000 0.485 116 T N 0.054 114.559 114.554 -0.081 0.000 2.803 116 T HA -0.100 4.252 4.350 0.003 0.000 0.269 116 T C 1.668 176.363 174.700 -0.008 0.000 1.052 116 T CA 1.242 63.332 62.100 -0.016 0.000 1.136 116 T CB -0.902 67.972 68.868 0.010 0.000 0.864 116 T HN 0.586 nan 8.240 nan 0.000 0.467 117 G N 1.101 109.871 108.800 -0.051 0.000 2.418 117 G HA2 -0.178 3.783 3.960 0.003 0.000 0.217 117 G HA3 -0.178 3.783 3.960 0.003 0.000 0.217 117 G C 1.685 176.526 174.900 -0.098 0.000 1.158 117 G CA 0.865 45.929 45.100 -0.061 0.000 0.771 117 G HN 0.447 nan 8.290 nan 0.000 0.545 118 V N 0.636 120.472 119.914 -0.130 0.000 2.295 118 V HA -0.160 3.962 4.120 0.003 0.000 0.246 118 V C 2.339 178.260 176.094 -0.288 0.000 1.049 118 V CA 1.940 64.138 62.300 -0.171 0.000 1.024 118 V CB -0.689 31.022 31.823 -0.186 0.000 0.648 118 V HN 0.416 nan 8.190 nan 0.000 0.447 119 F N 1.516 121.119 119.950 -0.577 0.000 2.075 119 F HA -0.172 4.357 4.527 0.003 0.000 0.297 119 F C 2.551 178.233 175.800 -0.196 0.000 1.113 119 F CA 1.819 59.468 58.000 -0.586 0.000 1.218 119 F CB -0.496 38.197 39.000 -0.511 0.000 0.984 119 F HN -0.065 nan 8.300 nan 0.000 0.472 120 R N 0.111 120.305 120.500 -0.510 0.000 2.083 120 R HA -0.150 4.191 4.340 0.003 0.000 0.237 120 R C 2.191 178.282 176.300 -0.349 0.000 1.137 120 R CA 1.951 57.741 56.100 -0.516 0.000 0.951 120 R CB -0.924 29.256 30.300 -0.200 0.000 0.851 120 R HN 0.296 nan 8.270 nan 0.000 0.434 121 V N 0.338 120.125 119.914 -0.210 0.000 2.358 121 V HA -0.235 3.887 4.120 0.003 0.000 0.246 121 V C 2.145 178.169 176.094 -0.116 0.000 1.047 121 V CA 2.208 64.430 62.300 -0.130 0.000 1.035 121 V CB -0.611 31.170 31.823 -0.071 0.000 0.658 121 V HN 0.427 nan 8.190 nan 0.000 0.452 122 T N -0.256 114.239 114.554 -0.099 0.000 2.720 122 T HA -0.270 4.082 4.350 0.003 0.000 0.268 122 T C 1.943 176.616 174.700 -0.046 0.000 1.037 122 T CA 1.982 64.081 62.100 -0.002 0.000 1.144 122 T CB -0.226 68.756 68.868 0.191 0.000 0.864 122 T HN 0.490 nan 8.240 nan 0.000 0.444 123 K N 0.548 120.839 120.400 -0.183 0.000 2.032 123 K HA -0.163 4.158 4.320 0.003 0.000 0.209 123 K C 2.474 178.996 176.600 -0.129 0.000 1.048 123 K CA 1.180 57.353 56.287 -0.189 0.000 0.927 123 K CB -0.039 32.187 32.500 -0.458 0.000 0.712 123 K HN 0.175 nan 8.250 nan 0.000 0.441 124 Q N 0.334 120.043 119.800 -0.151 0.000 2.084 124 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 124 Q C 2.254 178.211 176.000 -0.072 0.000 0.978 124 Q CA 1.285 57.026 55.803 -0.103 0.000 0.844 124 Q CB -0.279 28.395 28.738 -0.107 0.000 0.898 124 Q HN 0.223 nan 8.270 nan 0.000 0.426 125 V N 1.143 121.020 119.914 -0.063 0.000 2.427 125 V HA -0.215 3.907 4.120 0.003 0.000 0.248 125 V C 2.382 178.458 176.094 -0.030 0.000 1.051 125 V CA 1.164 63.439 62.300 -0.042 0.000 1.048 125 V CB -0.482 31.325 31.823 -0.027 0.000 0.666 125 V HN 0.257 nan 8.190 nan 0.000 0.456 126 L N -0.939 120.270 121.223 -0.024 0.000 2.056 126 L HA -0.108 4.234 4.340 0.003 0.000 0.207 126 L C 2.620 179.480 176.870 -0.017 0.000 1.078 126 L CA 1.349 56.181 54.840 -0.013 0.000 0.749 126 L CB -0.434 41.626 42.059 0.001 0.000 0.901 126 L HN 0.260 nan 8.230 nan 0.000 0.433 127 K N -0.133 120.252 120.400 -0.026 0.000 2.065 127 K HA 0.116 4.438 4.320 0.003 0.000 0.211 127 K C 2.131 178.714 176.600 -0.028 0.000 1.025 127 K CA 1.179 57.451 56.287 -0.024 0.000 0.948 127 K CB -0.669 31.815 32.500 -0.026 0.000 0.798 127 K HN 0.104 nan 8.250 nan 0.000 0.450 128 A N 1.232 124.030 122.820 -0.038 0.000 1.930 128 A HA -0.054 4.268 4.320 0.003 0.000 0.217 128 A C 2.295 179.853 177.584 -0.044 0.000 1.175 128 A CA 2.023 54.035 52.037 -0.041 0.000 0.627 128 A CB -1.138 17.832 19.000 -0.050 0.000 0.815 128 A HN 0.446 nan 8.150 nan 0.000 0.443 129 G N -1.603 107.169 108.800 -0.046 0.000 2.535 129 G HA2 0.233 4.195 3.960 0.003 0.000 0.218 129 G HA3 0.233 4.195 3.960 0.003 0.000 0.218 129 G C 1.359 176.240 174.900 -0.031 0.000 1.122 129 G CA 0.830 45.904 45.100 -0.045 0.000 0.769 129 G HN 1.686 nan 8.290 nan 0.000 0.549 130 G N -0.369 108.415 108.800 -0.026 0.000 2.184 130 G HA2 -0.413 3.549 3.960 0.003 0.000 0.264 130 G HA3 -0.413 3.549 3.960 0.003 0.000 0.264 130 G C 1.154 176.045 174.900 -0.015 0.000 0.975 130 G CA 1.004 46.093 45.100 -0.019 0.000 0.642 130 G HN 0.470 nan 8.290 nan 0.000 0.536 131 M N -0.197 119.394 119.600 -0.015 0.000 2.080 131 M HA 0.095 4.577 4.480 0.003 0.000 0.260 131 M C 2.538 178.831 176.300 -0.011 0.000 1.068 131 M CA 2.118 57.410 55.300 -0.013 0.000 1.109 131 M CB -0.205 32.388 32.600 -0.012 0.000 1.342 131 M HN 0.403 nan 8.290 nan 0.000 0.405 132 L N -0.283 120.935 121.223 -0.010 0.000 2.017 132 L HA -0.250 4.091 4.340 0.003 0.000 0.208 132 L C 2.462 179.327 176.870 -0.008 0.000 1.073 132 L CA 1.758 56.594 54.840 -0.008 0.000 0.745 132 L CB -0.700 41.357 42.059 -0.004 0.000 0.894 132 L HN 0.446 nan 8.230 nan 0.000 0.432 133 E N 0.093 120.288 120.200 -0.008 0.000 2.085 133 E HA -0.297 4.054 4.350 0.003 0.000 0.194 133 E C 2.321 178.917 176.600 -0.008 0.000 0.994 133 E CA 1.257 57.652 56.400 -0.007 0.000 0.801 133 E CB 0.042 29.737 29.700 -0.008 0.000 0.743 133 E HN 0.265 nan 8.360 nan 0.000 0.453 134 R N -0.674 119.821 120.500 -0.009 0.000 2.148 134 R HA -0.083 4.259 4.340 0.003 0.000 0.223 134 R C 1.312 177.607 176.300 -0.009 0.000 1.088 134 R CA 1.080 57.175 56.100 -0.009 0.000 0.985 134 R CB -0.115 30.180 30.300 -0.009 0.000 0.880 134 R HN 0.339 nan 8.270 nan 0.000 0.451 135 G N 0.074 108.868 108.800 -0.010 0.000 2.153 135 G HA2 -0.277 3.685 3.960 0.003 0.000 0.252 135 G HA3 -0.277 3.685 3.960 0.003 0.000 0.252 135 G C 0.045 174.936 174.900 -0.014 0.000 0.994 135 G CA 0.872 45.965 45.100 -0.011 0.000 0.698 135 G HN 0.519 nan 8.290 nan 0.000 0.521 136 T N -1.547 112.998 114.554 -0.015 0.000 2.883 136 T HA 0.887 5.239 4.350 0.003 0.000 0.301 136 T C 0.253 174.942 174.700 -0.019 0.000 1.158 136 T CA 1.211 63.300 62.100 -0.017 0.000 1.007 136 T CB 1.611 70.469 68.868 -0.016 0.000 1.186 136 T HN 2.115 nan 8.240 nan 0.000 0.499 137 G N 1.994 110.780 108.800 -0.023 0.000 2.340 137 G HA2 0.411 4.373 3.960 0.003 0.000 0.282 137 G HA3 0.411 4.373 3.960 0.003 0.000 0.282 137 G C -2.057 172.827 174.900 -0.028 0.000 1.312 137 G CA -0.909 44.177 45.100 -0.023 0.000 0.942 137 G HN 0.770 nan 8.290 nan 0.000 0.495 138 R N -0.667 119.818 120.500 -0.025 0.000 2.515 138 R HA 0.720 5.061 4.340 0.003 0.000 0.291 138 R C -0.989 175.302 176.300 -0.016 0.000 1.046 138 R CA -0.654 55.428 56.100 -0.029 0.000 0.914 138 R CB 1.172 31.449 30.300 -0.038 0.000 1.191 138 R HN 0.578 nan 8.270 nan 0.000 0.435 139 I N 3.677 124.239 120.570 -0.013 0.000 2.382 139 I HA 0.444 4.616 4.170 0.003 0.000 0.286 139 I C -0.663 175.459 176.117 0.008 0.000 1.002 139 I CA -1.026 60.278 61.300 0.007 0.000 1.135 139 I CB 1.980 39.992 38.000 0.021 0.000 1.288 139 I HN 0.128 nan 8.210 nan 0.000 0.448 140 V N 6.090 126.014 119.914 0.016 0.000 2.407 140 V HA 0.398 4.519 4.120 0.003 0.000 0.291 140 V C -0.377 175.736 176.094 0.031 0.000 1.018 140 V CA -0.768 61.541 62.300 0.015 0.000 0.842 140 V CB 1.704 33.531 31.823 0.005 0.000 0.996 140 V HN 0.625 nan 8.190 nan 0.000 0.426 141 N N 4.796 123.519 118.700 0.038 0.000 2.421 141 N HA 0.467 5.209 4.740 0.003 0.000 0.285 141 N C -0.731 174.791 175.510 0.019 0.000 1.027 141 N CA -0.584 52.492 53.050 0.043 0.000 0.918 141 N CB 2.305 40.840 38.487 0.081 0.000 1.152 141 N HN 0.401 nan 8.380 nan 0.000 0.485 142 I N 2.121 122.699 120.570 0.013 0.000 2.308 142 I HA 0.196 4.368 4.170 0.003 0.000 0.293 142 I C 1.127 177.234 176.117 -0.016 0.000 1.078 142 I CA -0.206 61.097 61.300 0.004 0.000 1.292 142 I CB -0.219 37.790 38.000 0.015 0.000 1.423 142 I HN 0.502 nan 8.210 nan 0.000 0.493 143 A N 5.255 128.054 122.820 -0.036 0.000 3.469 143 A HA 0.771 5.093 4.320 0.003 0.000 0.198 143 A C 0.479 178.014 177.584 -0.082 0.000 2.008 143 A CA 0.203 52.191 52.037 -0.082 0.000 1.746 143 A CB 0.594 19.534 19.000 -0.100 0.000 1.237 143 A HN 0.626 nan 8.150 nan 0.000 0.358 144 S N -3.872 111.765 115.700 -0.105 0.000 2.710 144 S HA 0.286 4.758 4.470 0.003 0.000 0.274 144 S C 0.466 174.997 174.600 -0.114 0.000 1.029 144 S CA 0.651 58.809 58.200 -0.070 0.000 0.864 144 S CB -0.071 63.126 63.200 -0.005 0.000 1.103 144 S HN 1.367 nan 8.310 nan 0.000 0.460 145 T N 0.326 114.822 114.554 -0.097 0.000 2.962 145 T HA 0.112 4.464 4.350 0.003 0.000 0.270 145 T C 1.899 176.539 174.700 -0.100 0.000 1.088 145 T CA 1.441 63.466 62.100 -0.125 0.000 1.127 145 T CB -0.918 67.890 68.868 -0.100 0.000 0.883 145 T HN 1.138 nan 8.240 nan 0.000 0.493 146 G N 0.783 109.562 108.800 -0.034 0.000 2.708 146 G HA2 0.239 4.201 3.960 0.003 0.000 0.210 146 G HA3 0.239 4.201 3.960 0.003 0.000 0.210 146 G C 1.320 176.206 174.900 -0.024 0.000 1.141 146 G CA 0.244 45.377 45.100 0.056 0.000 0.788 146 G HN 0.633 nan 8.290 nan 0.000 0.531 147 G N -0.299 108.355 108.800 -0.243 0.000 3.042 147 G HA2 0.178 4.140 3.960 0.003 0.000 0.212 147 G HA3 0.178 4.140 3.960 0.003 0.000 0.212 147 G C 1.362 175.602 174.900 -1.101 0.000 1.166 147 G CA 0.074 44.860 45.100 -0.524 0.000 0.767 147 G HN 0.459 nan 8.290 nan 0.000 0.546 148 K N -1.087 118.917 120.400 -0.660 0.000 2.502 148 K HA 0.223 4.545 4.320 0.003 0.000 0.211 148 K C 0.312 176.956 176.600 0.074 0.000 1.259 148 K CA 0.129 56.155 56.287 -0.436 0.000 0.983 148 K CB 0.959 33.078 32.500 -0.635 0.000 1.054 148 K HN 0.204 nan 8.250 nan 0.000 0.572 149 Q N -0.364 119.527 119.800 0.153 0.000 2.451 149 Q HA 0.406 4.747 4.340 0.003 0.000 0.281 149 Q C -0.591 175.588 176.000 0.297 0.000 1.099 149 Q CA -0.973 54.991 55.803 0.268 0.000 0.806 149 Q CB 2.124 30.963 28.738 0.167 0.000 1.419 149 Q HN 0.148 nan 8.270 nan 0.000 0.427 150 G N 0.087 109.011 108.800 0.207 0.000 2.442 150 G HA2 0.390 4.351 3.960 0.003 0.000 0.249 150 G HA3 0.390 4.351 3.960 0.003 0.000 0.249 150 G C -0.700 174.291 174.900 0.151 0.000 1.263 150 G CA -0.209 44.979 45.100 0.147 0.000 0.846 150 G HN 0.296 nan 8.290 nan 0.000 0.555 151 V N 3.394 123.400 119.914 0.153 0.000 2.304 151 V HA 0.124 4.246 4.120 0.003 0.000 0.278 151 V C 0.438 176.620 176.094 0.147 0.000 1.018 151 V CA -0.726 61.677 62.300 0.171 0.000 0.814 151 V CB 1.246 33.190 31.823 0.202 0.000 1.021 151 V HN 0.595 nan 8.190 nan 0.000 0.440 152 V N 5.605 125.604 119.914 0.143 0.000 2.681 152 V HA -0.015 4.106 4.120 0.003 0.000 0.306 152 V C 1.182 177.337 176.094 0.102 0.000 1.077 152 V CA 0.907 63.240 62.300 0.055 0.000 1.224 152 V CB -1.006 30.847 31.823 0.049 0.000 0.879 152 V HN 1.149 nan 8.190 nan 0.000 0.494 153 H N 1.351 120.492 119.070 0.117 0.000 2.936 153 H HA -0.189 4.368 4.556 0.003 0.000 0.276 153 H C 0.650 175.980 175.328 0.002 0.000 1.216 153 H CA 0.531 56.615 56.048 0.060 0.000 1.132 153 H CB -0.863 28.927 29.762 0.046 0.000 1.303 153 H HN 0.953 nan 8.280 nan 0.000 0.370 154 A N -0.302 122.598 122.820 0.134 0.000 3.106 154 A HA 0.724 5.046 4.320 0.003 0.000 0.227 154 A C 1.325 178.995 177.584 0.145 0.000 0.920 154 A CA 0.426 52.520 52.037 0.094 0.000 1.088 154 A CB -0.018 19.009 19.000 0.046 0.000 1.233 154 A HN 0.452 nan 8.150 nan 0.000 0.503 155 A N 1.975 124.888 122.820 0.155 0.000 1.883 155 A HA -0.006 4.316 4.320 0.003 0.000 0.217 155 A C 0.406 178.067 177.584 0.129 0.000 1.186 155 A CA 2.208 54.353 52.037 0.180 0.000 0.624 155 A CB -1.158 17.995 19.000 0.255 0.000 0.822 155 A HN 0.476 nan 8.150 nan 0.000 0.444 156 P HA -0.198 nan 4.420 nan 0.000 0.217 156 P C 1.510 178.644 177.300 -0.278 0.000 1.150 156 P CA 1.475 64.332 63.100 -0.405 0.000 0.832 156 P CB -0.257 31.262 31.700 -0.301 0.000 0.787 157 Y N 1.110 121.300 120.300 -0.184 0.000 2.114 157 Y HA -0.150 4.402 4.550 0.003 0.000 0.284 157 Y C 2.907 178.761 175.900 -0.076 0.000 1.143 157 Y CA 2.061 60.080 58.100 -0.135 0.000 1.135 157 Y CB -0.983 37.419 38.460 -0.095 0.000 0.980 157 Y HN -0.114 nan 8.280 nan 0.000 0.499 158 S N -0.234 115.487 115.700 0.036 0.000 2.359 158 S HA -0.219 4.253 4.470 0.003 0.000 0.224 158 S C 2.241 176.846 174.600 0.008 0.000 1.035 158 S CA 1.292 59.520 58.200 0.047 0.000 1.018 158 S CB -0.861 62.407 63.200 0.114 0.000 0.876 158 S HN 0.647 nan 8.310 nan 0.000 0.448 159 A N 1.123 123.895 122.820 -0.080 0.000 1.902 159 A HA -0.089 4.233 4.320 0.003 0.000 0.217 159 A C 2.399 179.919 177.584 -0.105 0.000 1.181 159 A CA 2.271 54.257 52.037 -0.085 0.000 0.623 159 A CB -1.156 17.818 19.000 -0.043 0.000 0.818 159 A HN 0.745 nan 8.150 nan 0.000 0.443 160 S N -0.479 115.082 115.700 -0.231 0.000 2.383 160 S HA -0.136 4.336 4.470 0.003 0.000 0.227 160 S C 1.844 176.333 174.600 -0.186 0.000 1.026 160 S CA 1.338 59.401 58.200 -0.228 0.000 0.981 160 S CB -0.232 62.791 63.200 -0.295 0.000 0.818 160 S HN 0.414 nan 8.310 nan 0.000 0.472 161 K N 0.999 121.246 120.400 -0.257 0.000 2.155 161 K HA 0.046 4.367 4.320 0.003 0.000 0.203 161 K C 2.092 178.628 176.600 -0.106 0.000 1.052 161 K CA 1.178 57.317 56.287 -0.247 0.000 0.948 161 K CB -0.750 31.487 32.500 -0.437 0.000 0.728 161 K HN 0.655 nan 8.250 nan 0.000 0.448 162 H N -0.386 118.608 119.070 -0.125 0.000 2.389 162 H HA -0.053 4.505 4.556 0.003 0.000 0.299 162 H C 2.026 177.340 175.328 -0.023 0.000 1.081 162 H CA 1.320 57.338 56.048 -0.050 0.000 1.345 162 H CB 0.137 29.890 29.762 -0.016 0.000 1.393 162 H HN 0.308 nan 8.280 nan 0.000 0.520 163 G N 0.445 109.297 108.800 0.086 0.000 2.442 163 G HA2 -0.207 3.755 3.960 0.003 0.000 0.219 163 G HA3 -0.207 3.755 3.960 0.003 0.000 0.219 163 G C 1.899 176.842 174.900 0.071 0.000 1.141 163 G CA 0.923 46.058 45.100 0.058 0.000 0.763 163 G HN 0.220 nan 8.290 nan 0.000 0.554 164 V N 0.427 120.356 119.914 0.024 0.000 2.343 164 V HA -0.167 3.955 4.120 0.003 0.000 0.247 164 V C 3.027 179.185 176.094 0.105 0.000 1.051 164 V CA 1.470 63.808 62.300 0.063 0.000 1.036 164 V CB -0.298 31.517 31.823 -0.013 0.000 0.654 164 V HN 0.256 nan 8.190 nan 0.000 0.451 165 V N 0.858 120.786 119.914 0.024 0.000 2.295 165 V HA -0.198 3.923 4.120 0.003 0.000 0.246 165 V C 2.647 178.768 176.094 0.045 0.000 1.049 165 V CA 2.253 64.555 62.300 0.002 0.000 1.024 165 V CB -1.455 30.321 31.823 -0.077 0.000 0.648 165 V HN 0.609 nan 8.190 nan 0.000 0.447 166 G N -0.764 108.081 108.800 0.074 0.000 2.446 166 G HA2 -0.342 3.620 3.960 0.003 0.000 0.217 166 G HA3 -0.342 3.620 3.960 0.003 0.000 0.217 166 G C 1.569 176.529 174.900 0.099 0.000 1.168 166 G CA 1.129 46.279 45.100 0.083 0.000 0.771 166 G HN 0.481 nan 8.290 nan 0.000 0.551 167 F N 2.248 122.201 119.950 0.005 0.000 2.126 167 F HA -0.118 4.411 4.527 0.003 0.000 0.299 167 F C 2.842 178.653 175.800 0.017 0.000 1.096 167 F CA 2.173 60.183 58.000 0.016 0.000 1.255 167 F CB -0.648 38.370 39.000 0.029 0.000 0.997 167 F HN 0.125 nan 8.300 nan 0.000 0.479 168 T N 0.742 115.295 114.554 -0.002 0.000 2.684 168 T HA -0.229 4.123 4.350 0.003 0.000 0.267 168 T C 1.938 176.551 174.700 -0.145 0.000 1.036 168 T CA 2.015 64.054 62.100 -0.101 0.000 1.148 168 T CB -0.282 68.589 68.868 0.006 0.000 0.863 168 T HN 0.272 nan 8.240 nan 0.000 0.436 169 K N 1.056 121.407 120.400 -0.081 0.000 2.026 169 K HA 0.048 4.370 4.320 0.003 0.000 0.208 169 K C 2.727 179.268 176.600 -0.097 0.000 1.048 169 K CA 1.190 57.437 56.287 -0.067 0.000 0.929 169 K CB -0.322 32.164 32.500 -0.025 0.000 0.713 169 K HN 0.280 nan 8.250 nan 0.000 0.439 170 A N 1.362 124.111 122.820 -0.117 0.000 1.877 170 A HA -0.161 4.160 4.320 0.003 0.000 0.216 170 A C 2.119 179.593 177.584 -0.183 0.000 1.186 170 A CA 1.251 53.215 52.037 -0.121 0.000 0.620 170 A CB -0.533 18.412 19.000 -0.091 0.000 0.822 170 A HN 0.219 nan 8.150 nan 0.000 0.443 171 L N -0.023 120.995 121.223 -0.341 0.000 2.056 171 L HA 0.053 4.395 4.340 0.003 0.000 0.207 171 L C 2.451 179.202 176.870 -0.198 0.000 1.078 171 L CA 2.144 56.779 54.840 -0.341 0.000 0.749 171 L CB -1.113 40.564 42.059 -0.637 0.000 0.901 171 L HN 0.316 nan 8.230 nan 0.000 0.433 172 G N -0.266 108.428 108.800 -0.177 0.000 2.476 172 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 172 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 172 G C 1.604 176.457 174.900 -0.078 0.000 1.164 172 G CA 1.270 46.306 45.100 -0.107 0.000 0.768 172 G HN 0.426 nan 8.290 nan 0.000 0.560 173 L N 0.062 121.240 121.223 -0.074 0.000 2.046 173 L HA -0.055 4.287 4.340 0.003 0.000 0.208 173 L C 2.780 179.621 176.870 -0.048 0.000 1.077 173 L CA 1.541 56.351 54.840 -0.051 0.000 0.747 173 L CB -0.468 41.565 42.059 -0.043 0.000 0.896 173 L HN 0.373 nan 8.230 nan 0.000 0.432 174 E N 0.757 120.920 120.200 -0.061 0.000 2.085 174 E HA -0.218 4.133 4.350 0.003 0.000 0.194 174 E C 1.929 178.505 176.600 -0.040 0.000 0.994 174 E CA 1.168 57.540 56.400 -0.048 0.000 0.801 174 E CB 0.038 29.705 29.700 -0.056 0.000 0.743 174 E HN 0.498 nan 8.360 nan 0.000 0.453 175 L N -0.066 121.127 121.223 -0.050 0.000 2.628 175 L HA 0.259 4.600 4.340 0.003 0.000 0.229 175 L C 2.126 178.975 176.870 -0.035 0.000 1.137 175 L CA 0.125 54.942 54.840 -0.039 0.000 0.909 175 L CB 0.194 42.226 42.059 -0.045 0.000 1.137 175 L HN 0.125 nan 8.230 nan 0.000 0.470 176 A N 0.558 123.357 122.820 -0.035 0.000 1.986 176 A HA -0.190 4.132 4.320 0.003 0.000 0.220 176 A C 2.216 179.786 177.584 -0.023 0.000 1.171 176 A CA 1.400 53.419 52.037 -0.030 0.000 0.640 176 A CB -0.264 18.720 19.000 -0.027 0.000 0.811 176 A HN 0.277 nan 8.150 nan 0.000 0.451 177 R N 0.149 120.637 120.500 -0.020 0.000 2.307 177 R HA 0.015 4.356 4.340 0.003 0.000 0.199 177 R C 1.171 177.461 176.300 -0.015 0.000 1.000 177 R CA 1.035 57.126 56.100 -0.016 0.000 1.023 177 R CB -1.200 29.092 30.300 -0.013 0.000 0.908 177 R HN 0.762 nan 8.270 nan 0.000 0.473 178 T N -3.830 110.713 114.554 -0.018 0.000 2.867 178 T HA 0.390 4.742 4.350 0.003 0.000 0.286 178 T C 1.313 176.001 174.700 -0.019 0.000 1.022 178 T CA -0.237 61.852 62.100 -0.017 0.000 0.933 178 T CB 1.464 70.321 68.868 -0.018 0.000 1.280 178 T HN 0.077 nan 8.240 nan 0.000 0.566 179 G N -0.453 108.335 108.800 -0.019 0.000 3.233 179 G HA2 0.349 4.311 3.960 0.003 0.000 0.227 179 G HA3 0.349 4.311 3.960 0.003 0.000 0.227 179 G C 0.250 175.134 174.900 -0.027 0.000 1.175 179 G CA -0.421 44.666 45.100 -0.022 0.000 0.781 179 G HN 0.699 nan 8.290 nan 0.000 0.542 180 I N 2.192 122.746 120.570 -0.027 0.000 2.331 180 I HA 0.299 4.471 4.170 0.003 0.000 0.292 180 I C 0.508 176.602 176.117 -0.037 0.000 0.998 180 I CA -0.499 60.783 61.300 -0.030 0.000 1.267 180 I CB 1.747 39.731 38.000 -0.027 0.000 1.386 180 I HN 0.022 nan 8.210 nan 0.000 0.476 181 T N 3.113 117.642 114.554 -0.042 0.000 2.918 181 T HA 0.753 5.105 4.350 0.003 0.000 0.286 181 T C -0.559 174.112 174.700 -0.048 0.000 1.026 181 T CA -0.736 61.335 62.100 -0.049 0.000 1.031 181 T CB 1.991 70.824 68.868 -0.058 0.000 1.046 181 T HN 0.226 nan 8.240 nan 0.000 0.479 182 V N 2.650 122.532 119.914 -0.053 0.000 2.482 182 V HA 0.550 4.672 4.120 0.003 0.000 0.295 182 V C -0.817 175.250 176.094 -0.045 0.000 1.026 182 V CA -0.843 61.426 62.300 -0.053 0.000 0.856 182 V CB 1.072 32.841 31.823 -0.090 0.000 1.001 182 V HN 1.049 nan 8.190 nan 0.000 0.424 183 N N 1.836 120.520 118.700 -0.028 0.000 2.571 183 N HA 0.911 5.653 4.740 0.003 0.000 0.273 183 N C -0.909 174.599 175.510 -0.003 0.000 1.340 183 N CA -0.619 52.420 53.050 -0.019 0.000 0.789 183 N CB 2.255 40.729 38.487 -0.022 0.000 1.514 183 N HN 0.857 nan 8.380 nan 0.000 0.499 184 A N 0.348 123.165 122.820 -0.004 0.000 2.371 184 A HA 0.696 5.018 4.320 0.003 0.000 0.311 184 A C -1.260 176.318 177.584 -0.010 0.000 1.068 184 A CA -0.550 51.485 52.037 -0.003 0.000 0.744 184 A CB 0.992 19.985 19.000 -0.012 0.000 1.239 184 A HN 0.374 nan 8.150 nan 0.000 0.435 185 V N 1.195 121.106 119.914 -0.005 0.000 2.398 185 V HA 0.294 4.415 4.120 0.003 0.000 0.286 185 V C -0.461 175.620 176.094 -0.021 0.000 1.026 185 V CA -0.472 61.826 62.300 -0.003 0.000 0.868 185 V CB 1.106 32.938 31.823 0.016 0.000 0.982 185 V HN 0.945 nan 8.190 nan 0.000 0.443 186 C N 7.587 126.863 119.300 -0.040 0.000 2.206 186 C HA 0.443 4.905 4.460 0.003 0.000 0.324 186 C C -2.281 172.684 174.990 -0.042 0.000 1.120 186 C CA -1.478 57.503 59.018 -0.061 0.000 1.546 186 C CB -0.070 27.603 27.740 -0.112 0.000 2.023 186 C HN 0.619 nan 8.230 nan 0.000 0.448 187 P HA 0.327 nan 4.420 nan 0.000 0.277 187 P C 0.483 177.769 177.300 -0.025 0.000 1.240 187 P CA 0.461 63.562 63.100 0.001 0.000 0.798 187 P CB 0.874 32.592 31.700 0.030 0.000 0.979 188 G N 0.947 109.737 108.800 -0.016 0.000 2.975 188 G HA2 0.248 4.210 3.960 0.003 0.000 0.159 188 G HA3 0.248 4.210 3.960 0.003 0.000 0.159 188 G C -0.818 174.035 174.900 -0.077 0.000 1.525 188 G CA -0.425 44.628 45.100 -0.078 0.000 1.075 188 G HN 0.320 nan 8.290 nan 0.000 0.574 189 F N 0.809 120.797 119.950 0.064 0.000 2.466 189 F HA 0.404 4.933 4.527 0.003 0.000 0.363 189 F C 0.405 176.380 175.800 0.292 0.000 1.109 189 F CA -0.056 58.027 58.000 0.138 0.000 1.161 189 F CB 0.968 39.912 39.000 -0.093 0.000 1.117 189 F HN -0.130 nan 8.300 nan 0.000 0.539 190 V N 2.969 123.161 119.914 0.463 0.000 2.513 190 V HA 0.265 4.387 4.120 0.003 0.000 0.299 190 V C -0.105 176.150 176.094 0.270 0.000 1.035 190 V CA -1.071 61.439 62.300 0.350 0.000 0.889 190 V CB 1.787 33.716 31.823 0.177 0.000 0.988 190 V HN 0.451 nan 8.190 nan 0.000 0.440 191 E N 3.822 124.099 120.200 0.130 0.000 2.104 191 E HA 0.450 4.801 4.350 0.003 0.000 0.278 191 E C -0.020 176.547 176.600 -0.056 0.000 1.127 191 E CA 0.144 56.452 56.400 -0.152 0.000 0.897 191 E CB 0.276 29.886 29.700 -0.151 0.000 1.043 191 E HN 0.969 nan 8.360 nan 0.000 0.410 192 T N 0.969 115.488 114.554 -0.059 0.000 2.731 192 T HA 0.426 4.778 4.350 0.003 0.000 0.300 192 T C -2.110 172.572 174.700 -0.029 0.000 1.283 192 T CA -1.566 60.521 62.100 -0.021 0.000 1.005 192 T CB 1.190 70.066 68.868 0.014 0.000 1.420 192 T HN 0.007 nan 8.240 nan 0.000 0.503 193 P HA -0.031 nan 4.420 nan 0.000 0.218 193 P C 1.672 178.970 177.300 -0.003 0.000 1.148 193 P CA 1.025 64.117 63.100 -0.014 0.000 0.822 193 P CB -0.023 31.672 31.700 -0.008 0.000 0.784 194 M N -1.215 118.390 119.600 0.008 0.000 2.374 194 M HA -0.085 4.397 4.480 0.003 0.000 0.264 194 M C 1.764 178.086 176.300 0.036 0.000 1.067 194 M CA 1.474 56.783 55.300 0.016 0.000 1.103 194 M CB -0.229 32.381 32.600 0.016 0.000 1.402 194 M HN -0.118 nan 8.290 nan 0.000 0.444 195 A N 0.238 123.082 122.820 0.040 0.000 1.930 195 A HA -0.019 4.303 4.320 0.003 0.000 0.217 195 A C 2.265 179.895 177.584 0.075 0.000 1.175 195 A CA 1.660 53.748 52.037 0.086 0.000 0.627 195 A CB -0.971 18.000 19.000 -0.049 0.000 0.815 195 A HN 0.613 nan 8.150 nan 0.000 0.443 196 A N -0.698 122.131 122.820 0.016 0.000 1.902 196 A HA -0.101 4.220 4.320 0.003 0.000 0.217 196 A C 2.475 180.086 177.584 0.045 0.000 1.181 196 A CA 2.113 54.163 52.037 0.021 0.000 0.623 196 A CB -0.993 17.999 19.000 -0.013 0.000 0.818 196 A HN 0.596 nan 8.150 nan 0.000 0.443 197 S N -0.281 115.443 115.700 0.040 0.000 2.383 197 S HA -0.161 4.311 4.470 0.003 0.000 0.229 197 S C 1.986 176.639 174.600 0.089 0.000 1.030 197 S CA 2.152 60.386 58.200 0.056 0.000 1.002 197 S CB -0.735 62.489 63.200 0.040 0.000 0.829 197 S HN 1.021 nan 8.310 nan 0.000 0.467 198 V N -0.444 119.515 119.914 0.075 0.000 2.719 198 V HA 0.154 4.276 4.120 0.003 0.000 0.252 198 V C 2.308 178.474 176.094 0.120 0.000 1.065 198 V CA 1.167 63.499 62.300 0.055 0.000 1.086 198 V CB -0.878 30.988 31.823 0.072 0.000 0.700 198 V HN 0.343 nan 8.190 nan 0.000 0.467 199 R N 1.329 121.932 120.500 0.171 0.000 2.120 199 R HA -0.143 4.199 4.340 0.003 0.000 0.234 199 R C 2.439 178.798 176.300 0.098 0.000 1.123 199 R CA 2.040 58.253 56.100 0.187 0.000 0.975 199 R CB -0.254 30.156 30.300 0.182 0.000 0.866 199 R HN 0.899 nan 8.270 nan 0.000 0.446 200 E N -0.658 119.566 120.200 0.040 0.000 2.112 200 E HA -0.141 4.211 4.350 0.003 0.000 0.190 200 E C 1.617 178.149 176.600 -0.114 0.000 0.979 200 E CA 0.700 57.078 56.400 -0.038 0.000 0.814 200 E CB -0.345 29.312 29.700 -0.071 0.000 0.762 200 E HN 0.434 nan 8.360 nan 0.000 0.460 201 H N -0.368 118.631 119.070 -0.119 0.000 2.457 201 H HA -0.057 4.500 4.556 0.003 0.000 0.294 201 H C 1.370 176.509 175.328 -0.314 0.000 1.064 201 H CA 1.255 57.181 56.048 -0.202 0.000 1.330 201 H CB -0.035 29.585 29.762 -0.236 0.000 1.395 201 H HN 0.346 nan 8.280 nan 0.000 0.541 202 Y N -0.168 119.995 120.300 -0.228 0.000 2.337 202 Y HA -0.193 4.359 4.550 0.003 0.000 0.293 202 Y C 3.015 178.596 175.900 -0.532 0.000 1.123 202 Y CA 0.756 58.477 58.100 -0.631 0.000 1.201 202 Y CB 0.282 38.284 38.460 -0.763 0.000 1.011 202 Y HN 0.124 nan 8.280 nan 0.000 0.545 203 S N 0.646 116.297 115.700 -0.083 0.000 2.356 203 S HA -0.205 4.266 4.470 0.003 0.000 0.223 203 S C 1.041 175.633 174.600 -0.013 0.000 1.032 203 S CA 1.770 59.964 58.200 -0.011 0.000 1.005 203 S CB -0.529 62.672 63.200 0.001 0.000 0.867 203 S HN 0.611 nan 8.310 nan 0.000 0.449 204 D N -0.250 120.108 120.400 -0.069 0.000 2.889 204 D HA 0.295 4.937 4.640 0.003 0.000 0.243 204 D C 0.533 176.797 176.300 -0.059 0.000 1.270 204 D CA -0.105 53.863 54.000 -0.054 0.000 0.838 204 D CB 0.077 40.823 40.800 -0.091 0.000 1.040 204 D HN 0.491 nan 8.370 nan 0.000 0.480 205 I N -1.581 118.955 120.570 -0.057 0.000 5.061 205 I HA 0.103 4.274 4.170 0.003 0.000 0.336 205 I C 0.133 176.359 176.117 0.183 0.000 1.247 205 I CA -0.184 61.096 61.300 -0.034 0.000 1.418 205 I CB 0.646 38.539 38.000 -0.179 0.000 1.467 205 I HN 0.069 nan 8.210 nan 0.000 0.510 206 W N 1.815 123.184 121.300 0.115 0.000 3.211 206 W HA 0.324 4.985 4.660 0.002 0.000 0.292 206 W C 0.606 177.160 176.519 0.058 0.000 1.268 206 W CA -0.147 57.254 57.345 0.093 0.000 1.702 206 W CB -0.805 28.709 29.460 0.090 0.000 1.092 206 W HN 0.127 nan 8.180 nan 0.000 0.643 207 E N 1.024 121.367 120.200 0.239 0.000 2.560 207 E HA -0.119 4.232 4.350 0.003 0.000 0.158 207 E C -0.889 175.806 176.600 0.158 0.000 1.709 207 E CA 0.565 57.054 56.400 0.148 0.000 0.653 207 E CB -0.927 28.841 29.700 0.114 0.000 1.090 207 E HN 0.028 nan 8.360 nan 0.000 0.355 208 V N 0.026 120.035 119.914 0.158 0.000 3.232 208 V HA 0.797 4.919 4.120 0.003 0.000 0.303 208 V C 0.477 176.638 176.094 0.111 0.000 1.311 208 V CA -0.508 61.879 62.300 0.146 0.000 1.061 208 V CB 1.601 33.552 31.823 0.214 0.000 1.085 208 V HN 0.598 nan 8.190 nan 0.000 0.447 209 S N 0.071 115.826 115.700 0.092 0.000 2.617 209 S HA 0.265 4.736 4.470 0.003 0.000 0.259 209 S C 1.019 175.669 174.600 0.084 0.000 1.301 209 S CA 0.731 58.973 58.200 0.069 0.000 0.984 209 S CB 0.925 64.156 63.200 0.052 0.000 0.954 209 S HN 1.023 nan 8.310 nan 0.000 0.572 210 T N 1.473 116.062 114.554 0.058 0.000 2.643 210 T HA -0.126 4.226 4.350 0.003 0.000 0.264 210 T C 1.763 176.525 174.700 0.103 0.000 1.045 210 T CA 1.982 64.121 62.100 0.065 0.000 1.155 210 T CB -0.772 68.110 68.868 0.023 0.000 0.863 210 T HN 0.937 nan 8.240 nan 0.000 0.420 211 E N 0.761 120.997 120.200 0.060 0.000 2.418 211 E HA -0.094 4.258 4.350 0.003 0.000 0.197 211 E C 1.877 178.591 176.600 0.190 0.000 1.026 211 E CA 0.883 57.324 56.400 0.069 0.000 0.862 211 E CB -0.050 29.616 29.700 -0.056 0.000 0.799 211 E HN 0.333 nan 8.360 nan 0.000 0.518 212 E N 1.550 121.840 120.200 0.150 0.000 2.046 212 E HA -0.044 4.308 4.350 0.003 0.000 0.190 212 E C 1.968 178.675 176.600 0.179 0.000 0.982 212 E CA 1.754 58.242 56.400 0.147 0.000 0.800 212 E CB -0.527 29.240 29.700 0.111 0.000 0.756 212 E HN 0.332 nan 8.360 nan 0.000 0.449 213 A N -0.109 122.841 122.820 0.216 0.000 2.067 213 A HA -0.058 4.263 4.320 0.003 0.000 0.219 213 A C 2.140 179.834 177.584 0.184 0.000 1.158 213 A CA 1.084 53.279 52.037 0.264 0.000 0.661 213 A CB -0.958 18.234 19.000 0.320 0.000 0.801 213 A HN 0.464 nan 8.150 nan 0.000 0.452 214 F N 1.682 121.673 119.950 0.068 0.000 2.069 214 F HA -0.235 4.294 4.527 0.003 0.000 0.298 214 F C 1.453 177.256 175.800 0.005 0.000 1.113 214 F CA 2.397 60.434 58.000 0.061 0.000 1.214 214 F CB -0.433 38.621 39.000 0.090 0.000 0.978 214 F HN 0.300 nan 8.300 nan 0.000 0.474 215 D N -0.547 119.888 120.400 0.059 0.000 2.310 215 D HA -0.089 4.553 4.640 0.003 0.000 0.212 215 D C 2.124 178.324 176.300 -0.166 0.000 0.965 215 D CA 0.691 54.634 54.000 -0.095 0.000 0.879 215 D CB -0.202 40.663 40.800 0.109 0.000 0.921 215 D HN 0.293 nan 8.370 nan 0.000 0.510 216 R N -0.029 120.398 120.500 -0.121 0.000 2.161 216 R HA 0.140 4.482 4.340 0.003 0.000 0.213 216 R C 1.768 177.927 176.300 -0.235 0.000 1.055 216 R CA 0.412 56.424 56.100 -0.147 0.000 0.996 216 R CB 0.150 30.395 30.300 -0.091 0.000 0.901 216 R HN 0.191 nan 8.270 nan 0.000 0.456 217 I N 0.016 120.387 120.570 -0.332 0.000 2.339 217 I HA -0.177 3.994 4.170 0.003 0.000 0.245 217 I C 2.140 177.895 176.117 -0.603 0.000 1.096 217 I CA 1.425 62.397 61.300 -0.548 0.000 1.408 217 I CB -0.237 37.295 38.000 -0.781 0.000 1.092 217 I HN 0.276 nan 8.210 nan 0.000 0.423 218 T N -0.706 113.444 114.554 -0.673 0.000 2.962 218 T HA -0.027 4.325 4.350 0.003 0.000 0.270 218 T C 1.837 176.337 174.700 -0.333 0.000 1.088 218 T CA 0.922 62.673 62.100 -0.581 0.000 1.127 218 T CB -0.269 68.200 68.868 -0.665 0.000 0.883 218 T HN 0.311 nan 8.240 nan 0.000 0.493 219 A N 1.689 124.342 122.820 -0.279 0.000 1.970 219 A HA 0.141 4.463 4.320 0.003 0.000 0.216 219 A C 2.481 179.975 177.584 -0.150 0.000 1.170 219 A CA 1.137 53.068 52.037 -0.176 0.000 0.645 219 A CB -0.618 18.293 19.000 -0.148 0.000 0.816 219 A HN 0.499 nan 8.150 nan 0.000 0.447 220 R N -0.151 120.245 120.500 -0.174 0.000 2.090 220 R HA 0.012 4.354 4.340 0.003 0.000 0.228 220 R C -0.178 176.077 176.300 -0.075 0.000 1.110 220 R CA 0.758 56.792 56.100 -0.111 0.000 0.973 220 R CB -0.224 30.017 30.300 -0.098 0.000 0.869 220 R HN 0.247 nan 8.270 nan 0.000 0.440 221 V N 3.518 123.362 119.914 -0.117 0.000 2.446 221 V HA 0.042 4.163 4.120 0.003 0.000 0.276 221 V C -1.545 174.512 176.094 -0.061 0.000 1.030 221 V CA -0.882 61.379 62.300 -0.066 0.000 1.033 221 V CB 1.272 33.026 31.823 -0.115 0.000 0.993 221 V HN 0.251 nan 8.190 nan 0.000 0.477 222 P HA -0.217 nan 4.420 nan 0.000 0.215 222 P C 1.586 178.870 177.300 -0.027 0.000 1.163 222 P CA 1.617 64.703 63.100 -0.023 0.000 0.894 222 P CB 0.006 31.702 31.700 -0.006 0.000 0.791 223 I N -4.934 115.623 120.570 -0.022 0.000 3.241 223 I HA 0.150 4.322 4.170 0.003 0.000 0.280 223 I C 1.241 177.339 176.117 -0.031 0.000 1.320 223 I CA 0.886 62.176 61.300 -0.018 0.000 1.413 223 I CB -1.362 36.636 38.000 -0.004 0.000 1.060 223 I HN 0.080 nan 8.210 nan 0.000 0.500 224 G N 2.535 111.299 108.800 -0.060 0.000 2.179 224 G HA2 -0.316 3.645 3.960 0.003 0.000 0.257 224 G HA3 -0.316 3.645 3.960 0.003 0.000 0.257 224 G C 0.234 175.074 174.900 -0.101 0.000 1.010 224 G CA 0.661 45.709 45.100 -0.088 0.000 0.736 224 G HN 0.921 nan 8.290 nan 0.000 0.513 225 R N -2.759 117.679 120.500 -0.103 0.000 2.747 225 R HA 0.671 5.013 4.340 0.003 0.000 0.272 225 R C -0.913 175.337 176.300 -0.085 0.000 1.032 225 R CA -1.284 54.776 56.100 -0.066 0.000 0.896 225 R CB 0.758 31.081 30.300 0.038 0.000 1.253 225 R HN 0.064 nan 8.270 nan 0.000 0.461 226 Y N 0.387 120.704 120.300 0.029 0.000 2.304 226 Y HA 0.287 4.839 4.550 0.003 0.000 0.327 226 Y C 0.464 176.415 175.900 0.085 0.000 1.209 226 Y CA -0.127 58.021 58.100 0.080 0.000 1.299 226 Y CB 1.545 40.077 38.460 0.120 0.000 1.249 226 Y HN 0.253 nan 8.280 nan 0.000 0.519 227 V N 4.391 124.464 119.914 0.265 0.000 2.686 227 V HA 0.074 4.196 4.120 0.003 0.000 0.295 227 V C 0.010 176.210 176.094 0.177 0.000 1.055 227 V CA -0.801 61.602 62.300 0.172 0.000 1.050 227 V CB 0.935 32.840 31.823 0.136 0.000 0.984 227 V HN 0.602 nan 8.190 nan 0.000 0.482 228 Q N 4.535 124.407 119.800 0.120 0.000 2.235 228 Q HA 0.285 4.626 4.340 0.003 0.000 0.250 228 Q C -1.706 174.340 176.000 0.076 0.000 0.909 228 Q CA -2.107 53.754 55.803 0.096 0.000 0.910 228 Q CB 1.367 30.150 28.738 0.074 0.000 1.223 228 Q HN 0.369 nan 8.270 nan 0.000 0.432 229 P HA -0.209 nan 4.420 nan 0.000 0.217 229 P C 1.223 178.549 177.300 0.045 0.000 1.148 229 P CA 1.816 64.948 63.100 0.052 0.000 0.828 229 P CB 0.258 31.982 31.700 0.041 0.000 0.783 230 S N -0.789 114.936 115.700 0.041 0.000 2.423 230 S HA -0.167 4.305 4.470 0.003 0.000 0.231 230 S C 1.798 176.420 174.600 0.038 0.000 1.014 230 S CA 1.056 59.278 58.200 0.035 0.000 0.965 230 S CB -1.029 62.190 63.200 0.031 0.000 0.785 230 S HN 0.266 nan 8.310 nan 0.000 0.495 231 E N 0.811 121.036 120.200 0.043 0.000 2.152 231 E HA -0.014 4.338 4.350 0.003 0.000 0.192 231 E C 2.033 178.659 176.600 0.042 0.000 0.983 231 E CA 1.004 57.429 56.400 0.041 0.000 0.818 231 E CB -0.229 29.498 29.700 0.046 0.000 0.758 231 E HN 0.416 nan 8.360 nan 0.000 0.467 232 V N 1.390 121.332 119.914 0.046 0.000 2.379 232 V HA -0.205 3.917 4.120 0.003 0.000 0.245 232 V C 2.324 178.445 176.094 0.044 0.000 1.044 232 V CA 1.744 64.071 62.300 0.044 0.000 1.036 232 V CB -0.584 31.267 31.823 0.046 0.000 0.664 232 V HN 0.288 nan 8.190 nan 0.000 0.453 233 A N -0.110 122.735 122.820 0.041 0.000 2.019 233 A HA -0.232 4.089 4.320 0.003 0.000 0.219 233 A C 2.157 179.769 177.584 0.045 0.000 1.164 233 A CA 1.916 53.976 52.037 0.038 0.000 0.644 233 A CB -0.418 18.602 19.000 0.032 0.000 0.805 233 A HN 0.562 nan 8.150 nan 0.000 0.449 234 E N -0.295 119.933 120.200 0.047 0.000 2.072 234 E HA -0.172 4.180 4.350 0.003 0.000 0.191 234 E C 1.958 178.609 176.600 0.085 0.000 0.985 234 E CA 1.596 58.028 56.400 0.054 0.000 0.801 234 E CB -0.326 29.397 29.700 0.039 0.000 0.750 234 E HN 0.611 nan 8.360 nan 0.000 0.452 235 M N -0.607 119.044 119.600 0.084 0.000 2.175 235 M HA -0.116 4.366 4.480 0.003 0.000 0.264 235 M C 1.652 178.039 176.300 0.145 0.000 1.063 235 M CA 1.142 56.522 55.300 0.134 0.000 1.119 235 M CB 0.124 32.782 32.600 0.096 0.000 1.377 235 M HN 0.090 nan 8.290 nan 0.000 0.415 236 V N 0.864 120.827 119.914 0.082 0.000 2.407 236 V HA -0.223 3.899 4.120 0.003 0.000 0.248 236 V C 2.692 178.809 176.094 0.039 0.000 1.055 236 V CA 1.824 64.153 62.300 0.048 0.000 1.049 236 V CB -1.410 30.433 31.823 0.033 0.000 0.662 236 V HN 0.650 nan 8.190 nan 0.000 0.455 237 A N -0.558 122.298 122.820 0.060 0.000 1.902 237 A HA -0.264 4.057 4.320 0.003 0.000 0.217 237 A C 2.171 179.795 177.584 0.068 0.000 1.181 237 A CA 2.100 54.167 52.037 0.051 0.000 0.623 237 A CB -0.750 18.284 19.000 0.057 0.000 0.818 237 A HN 0.666 nan 8.150 nan 0.000 0.443 238 Y N 0.654 120.954 120.300 0.001 0.000 2.114 238 Y HA -0.177 4.375 4.550 0.003 0.000 0.284 238 Y C 1.894 177.793 175.900 -0.002 0.000 1.143 238 Y CA 1.816 59.916 58.100 -0.000 0.000 1.135 238 Y CB -0.653 37.807 38.460 -0.000 0.000 0.980 238 Y HN 0.188 nan 8.280 nan 0.000 0.499 239 L N 0.527 121.527 121.223 -0.371 0.000 2.081 239 L HA -0.217 4.125 4.340 0.003 0.000 0.212 239 L C 2.506 179.206 176.870 -0.282 0.000 1.080 239 L CA 1.984 56.560 54.840 -0.439 0.000 0.754 239 L CB -0.773 41.188 42.059 -0.163 0.000 0.893 239 L HN 0.531 nan 8.230 nan 0.000 0.433 240 I N -2.736 117.738 120.570 -0.160 0.000 3.251 240 I HA 0.170 4.341 4.170 0.003 0.000 0.277 240 I C 1.366 177.421 176.117 -0.103 0.000 1.268 240 I CA 0.048 61.284 61.300 -0.105 0.000 1.449 240 I CB -0.771 37.196 38.000 -0.055 0.000 1.083 240 I HN -0.005 nan 8.210 nan 0.000 0.464 241 G N 2.288 111.013 108.800 -0.125 0.000 2.636 241 G HA2 0.259 4.221 3.960 0.003 0.000 0.246 241 G HA3 0.259 4.221 3.960 0.003 0.000 0.246 241 G C -1.459 173.384 174.900 -0.094 0.000 1.216 241 G CA -0.667 44.383 45.100 -0.083 0.000 0.854 241 G HN 0.147 nan 8.290 nan 0.000 0.572 242 P HA -0.049 nan 4.420 nan 0.000 0.221 242 P C 1.748 179.023 177.300 -0.043 0.000 1.150 242 P CA 1.278 64.350 63.100 -0.046 0.000 0.800 242 P CB 0.077 31.762 31.700 -0.025 0.000 0.787 243 G N 0.387 109.171 108.800 -0.028 0.000 2.535 243 G HA2 -0.057 3.905 3.960 0.003 0.000 0.218 243 G HA3 -0.057 3.905 3.960 0.003 0.000 0.218 243 G C 1.353 176.240 174.900 -0.022 0.000 1.122 243 G CA 0.620 45.723 45.100 0.005 0.000 0.769 243 G HN 0.420 nan 8.290 nan 0.000 0.549 244 A N 0.039 122.776 122.820 -0.139 0.000 2.500 244 A HA 0.722 5.044 4.320 0.003 0.000 0.267 244 A C 2.169 179.666 177.584 -0.145 0.000 1.290 244 A CA 0.935 52.830 52.037 -0.238 0.000 0.928 244 A CB -0.016 18.598 19.000 -0.643 0.000 1.066 244 A HN 0.431 nan 8.150 nan 0.000 0.516 245 A N -0.046 122.722 122.820 -0.085 0.000 2.024 245 A HA 0.140 4.462 4.320 0.003 0.000 0.220 245 A C 2.186 179.744 177.584 -0.043 0.000 1.164 245 A CA 1.708 53.709 52.037 -0.060 0.000 0.643 245 A CB -0.441 18.535 19.000 -0.040 0.000 0.806 245 A HN 1.070 nan 8.150 nan 0.000 0.451 246 A N -0.790 122.012 122.820 -0.029 0.000 2.167 246 A HA 0.351 4.673 4.320 0.003 0.000 0.214 246 A C 0.761 178.339 177.584 -0.009 0.000 1.151 246 A CA 0.543 52.573 52.037 -0.011 0.000 0.735 246 A CB -0.244 18.761 19.000 0.008 0.000 0.802 246 A HN 0.281 nan 8.150 nan 0.000 0.467 247 V N 0.781 120.680 119.914 -0.025 0.000 2.368 247 V HA 0.531 4.653 4.120 0.003 0.000 0.266 247 V C 0.098 176.171 176.094 -0.036 0.000 1.045 247 V CA 0.172 62.461 62.300 -0.018 0.000 0.899 247 V CB 0.597 32.408 31.823 -0.020 0.000 1.006 247 V HN 0.325 nan 8.190 nan 0.000 0.470 248 T N 3.430 117.970 114.554 -0.024 0.000 2.942 248 T HA 0.569 4.921 4.350 0.003 0.000 0.327 248 T C 0.111 174.795 174.700 -0.028 0.000 1.360 248 T CA 0.669 62.749 62.100 -0.033 0.000 1.055 248 T CB 1.474 70.319 68.868 -0.038 0.000 1.261 248 T HN 1.911 nan 8.240 nan 0.000 0.485 249 A N 2.283 125.081 122.820 -0.038 0.000 2.887 249 A HA -0.099 4.222 4.320 0.003 0.000 0.257 249 A C 0.180 177.750 177.584 -0.023 0.000 1.372 249 A CA 1.074 53.087 52.037 -0.039 0.000 0.879 249 A CB -1.971 17.007 19.000 -0.037 0.000 1.082 249 A HN 0.680 nan 8.150 nan 0.000 0.703 250 Q N -0.981 118.810 119.800 -0.016 0.000 2.248 250 Q HA 0.748 5.090 4.340 0.003 0.000 0.263 250 Q C -0.091 175.900 176.000 -0.014 0.000 1.007 250 Q CA 0.241 56.040 55.803 -0.006 0.000 0.877 250 Q CB 1.864 30.607 28.738 0.008 0.000 1.315 250 Q HN 1.307 nan 8.270 nan 0.000 0.454 251 A N 2.322 125.129 122.820 -0.022 0.000 2.409 251 A HA 0.556 4.878 4.320 0.003 0.000 0.300 251 A C -1.068 176.485 177.584 -0.051 0.000 1.273 251 A CA -0.501 51.508 52.037 -0.046 0.000 0.774 251 A CB 0.152 19.104 19.000 -0.079 0.000 1.144 251 A HN 0.443 nan 8.150 nan 0.000 0.472 252 L N 2.167 123.374 121.223 -0.026 0.000 2.325 252 L HA 0.438 4.780 4.340 0.003 0.000 0.279 252 L C -0.021 176.829 176.870 -0.033 0.000 1.054 252 L CA -0.346 54.484 54.840 -0.016 0.000 0.804 252 L CB 1.004 43.082 42.059 0.031 0.000 1.200 252 L HN 0.544 nan 8.230 nan 0.000 0.436 253 N N 1.386 120.060 118.700 -0.043 0.000 2.456 253 N HA 0.457 5.199 4.740 0.003 0.000 0.288 253 N C -0.922 174.576 175.510 -0.019 0.000 1.059 253 N CA -0.391 52.630 53.050 -0.048 0.000 0.946 253 N CB 2.237 40.682 38.487 -0.070 0.000 1.150 253 N HN 0.242 nan 8.380 nan 0.000 0.479 254 V N 1.530 121.438 119.914 -0.010 0.000 2.315 254 V HA 0.181 4.303 4.120 0.003 0.000 0.265 254 V C 0.580 176.683 176.094 0.016 0.000 1.019 254 V CA -0.616 61.689 62.300 0.008 0.000 0.824 254 V CB 0.072 31.908 31.823 0.021 0.000 1.072 254 V HN 0.994 nan 8.190 nan 0.000 0.448 255 C N -0.322 118.985 119.300 0.011 0.000 4.015 255 C HA 0.562 5.023 4.460 0.003 0.000 0.323 255 C C 1.600 176.605 174.990 0.025 0.000 1.724 255 C CA 0.078 59.103 59.018 0.011 0.000 1.828 255 C CB -0.145 27.586 27.740 -0.015 0.000 3.083 255 C HN 1.267 nan 8.230 nan 0.000 0.640 256 G N 1.150 109.964 108.800 0.022 0.000 2.203 256 G HA2 0.239 4.200 3.960 0.003 0.000 0.263 256 G HA3 0.239 4.200 3.960 0.003 0.000 0.263 256 G C 1.398 176.306 174.900 0.013 0.000 1.012 256 G CA 1.117 46.228 45.100 0.018 0.000 0.749 256 G HN 2.408 nan 8.290 nan 0.000 0.512 257 G N -1.977 106.830 108.800 0.011 0.000 2.175 257 G HA2 -0.149 3.813 3.960 0.003 0.000 0.244 257 G HA3 -0.149 3.813 3.960 0.003 0.000 0.244 257 G C 1.108 176.020 174.900 0.020 0.000 0.982 257 G CA 0.934 46.041 45.100 0.012 0.000 0.641 257 G HN 1.512 nan 8.290 nan 0.000 0.527 258 L N 1.508 122.747 121.223 0.026 0.000 2.141 258 L HA 0.419 4.760 4.340 0.003 0.000 0.209 258 L C 1.891 178.778 176.870 0.028 0.000 1.094 258 L CA 2.124 56.988 54.840 0.041 0.000 0.763 258 L CB -0.466 41.629 42.059 0.061 0.000 0.908 258 L HN 0.482 nan 8.230 nan 0.000 0.437 259 G N -0.429 108.372 108.800 0.001 0.000 2.349 259 G HA2 0.059 4.021 3.960 0.003 0.000 0.281 259 G HA3 0.059 4.021 3.960 0.003 0.000 0.281 259 G C 0.384 175.296 174.900 0.021 0.000 1.182 259 G CA -0.397 44.690 45.100 -0.022 0.000 0.899 259 G HN 0.256 nan 8.290 nan 0.000 0.455 260 N N 0.625 119.378 118.700 0.088 0.000 2.467 260 N HA 0.056 4.798 4.740 0.003 0.000 0.184 260 N C -0.098 175.565 175.510 0.256 0.000 1.106 260 N CA 0.744 53.888 53.050 0.156 0.000 0.892 260 N CB 0.007 38.602 38.487 0.180 0.000 0.969 260 N HN 0.798 nan 8.380 nan 0.000 0.454 261 Y N 0.000 120.302 120.300 0.003 0.000 2.660 261 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 261 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 261 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758