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 1sg9_1_A DATA FIRST_RESID 8 DATA SEQUENCE SGAERKIWSL IRDCSGKLEG VTETSVLEVL LIVSRVLGIR KEDLFLKDLG DATA SEQUENCE VSPTEEKRIL ELVEKRASGY PLHYILGEKE FMGLSFLVEE GVFVPRPETE DATA SEQUENCE ELVELALELI RKYGIKTVAD IGTGSGAIGV SVAKFSDAIV FATDVSSKAV DATA SEQUENCE EIARKNAERH GVSDRFFVRK GEFLEPFKEK FASIEMILSN PPYVKSSAHL DATA SEQUENCE PKDVLFEPPE ALFGGEDGLD FYREFFGRYD TSGKIVLMEI GEDQVEELKK DATA SEQUENCE IVSDTVFLKD SAGKYRFLLL NRRS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.632 174.600 0.053 0.000 1.055 8 S CA 0.000 58.227 58.200 0.046 0.000 1.107 8 S CB 0.000 63.231 63.200 0.052 0.000 0.593 9 G N 2.768 111.592 108.800 0.041 0.000 2.808 9 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.225 9 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.225 9 G C 1.481 176.408 174.900 0.045 0.000 1.210 9 G CA 1.555 46.678 45.100 0.037 0.000 0.777 9 G HN 0.922 nan 8.290 nan 0.000 0.640 10 A N -0.276 122.572 122.820 0.047 0.000 2.067 10 A HA 0.221 4.541 4.320 -0.001 0.000 0.217 10 A C 2.102 179.734 177.584 0.080 0.000 1.156 10 A CA 1.744 53.808 52.037 0.044 0.000 0.683 10 A CB -0.258 18.760 19.000 0.030 0.000 0.808 10 A HN 0.550 nan 8.150 nan 0.000 0.455 11 E N 0.191 120.466 120.200 0.124 0.000 2.051 11 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 11 E C 1.275 178.049 176.600 0.291 0.000 0.991 11 E CA 0.711 57.251 56.400 0.232 0.000 0.799 11 E CB 0.010 29.820 29.700 0.183 0.000 0.748 11 E HN 0.591 nan 8.360 nan 0.000 0.449 12 R N -0.498 120.105 120.500 0.173 0.000 2.896 12 R HA 0.065 4.405 4.340 -0.001 0.000 0.258 12 R C 0.896 177.263 176.300 0.112 0.000 1.240 12 R CA 0.178 56.373 56.100 0.157 0.000 1.109 12 R CB 0.156 30.512 30.300 0.093 0.000 1.081 12 R HN -0.036 nan 8.270 nan 0.000 0.562 13 K N -0.314 120.130 120.400 0.074 0.000 10.400 13 K HA -0.285 4.035 4.320 -0.001 0.000 0.519 13 K C 1.204 177.796 176.600 -0.013 0.000 0.379 13 K CA 2.139 58.441 56.287 0.025 0.000 1.949 13 K CB -1.859 30.647 32.500 0.011 0.000 0.742 13 K HN 0.612 nan 8.250 nan 0.000 1.161 14 I N -0.466 120.065 120.570 -0.064 0.000 2.226 14 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 14 I C 1.862 177.811 176.117 -0.280 0.000 1.100 14 I CA 2.063 63.231 61.300 -0.220 0.000 1.374 14 I CB -0.119 37.670 38.000 -0.352 0.000 1.057 14 I HN 0.539 nan 8.210 nan 0.000 0.413 15 W N 0.548 121.837 121.300 -0.019 0.000 2.467 15 W HA -0.073 4.587 4.660 -0.001 0.000 0.275 15 W C 2.731 179.244 176.519 -0.011 0.000 1.239 15 W CA 0.846 58.181 57.345 -0.016 0.000 1.266 15 W CB -0.234 29.224 29.460 -0.002 0.000 1.112 15 W HN 0.061 nan 8.180 nan 0.000 0.576 16 S N 0.488 116.286 115.700 0.162 0.000 2.371 16 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 16 S C 1.722 176.350 174.600 0.048 0.000 1.029 16 S CA 1.073 59.332 58.200 0.098 0.000 0.978 16 S CB -0.731 62.510 63.200 0.067 0.000 0.833 16 S HN 0.160 nan 8.310 nan 0.000 0.466 17 L N 2.568 123.793 121.223 0.004 0.000 2.017 17 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 17 L C 1.921 178.770 176.870 -0.035 0.000 1.073 17 L CA 1.594 56.416 54.840 -0.030 0.000 0.745 17 L CB -0.781 41.236 42.059 -0.070 0.000 0.894 17 L HN 0.170 nan 8.230 nan 0.000 0.432 18 I N -0.108 120.426 120.570 -0.060 0.000 2.145 18 I HA -0.349 3.820 4.170 -0.001 0.000 0.244 18 I C 2.737 178.869 176.117 0.026 0.000 1.075 18 I CA 1.942 63.212 61.300 -0.050 0.000 1.332 18 I CB -1.171 36.795 38.000 -0.057 0.000 1.033 18 I HN 0.441 nan 8.210 nan 0.000 0.410 19 R N 1.018 121.561 120.500 0.072 0.000 2.066 19 R HA -0.166 4.173 4.340 -0.001 0.000 0.232 19 R C 1.945 178.268 176.300 0.037 0.000 1.131 19 R CA 1.775 57.917 56.100 0.070 0.000 0.955 19 R CB -0.118 30.235 30.300 0.087 0.000 0.851 19 R HN 0.272 nan 8.270 nan 0.000 0.432 20 D N 0.117 120.532 120.400 0.026 0.000 2.104 20 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 20 D C 1.974 178.277 176.300 0.005 0.000 0.994 20 D CA 1.562 55.570 54.000 0.014 0.000 0.830 20 D CB -0.667 40.137 40.800 0.007 0.000 0.959 20 D HN 0.324 nan 8.370 nan 0.000 0.452 21 C N 0.296 119.594 119.300 -0.004 0.000 2.429 21 C HA -0.103 4.356 4.460 -0.001 0.000 0.277 21 C C 3.017 178.004 174.990 -0.005 0.000 1.262 21 C CA 1.060 60.071 59.018 -0.012 0.000 1.733 21 C CB -0.957 26.765 27.740 -0.029 0.000 2.010 21 C HN 0.374 nan 8.230 nan 0.000 0.483 22 S N 0.857 116.560 115.700 0.005 0.000 2.365 22 S HA -0.118 4.352 4.470 -0.001 0.000 0.225 22 S C 2.012 176.619 174.600 0.012 0.000 1.039 22 S CA 2.153 60.360 58.200 0.012 0.000 1.033 22 S CB -0.650 62.568 63.200 0.029 0.000 0.887 22 S HN 0.647 nan 8.310 nan 0.000 0.447 23 G N 0.852 109.661 108.800 0.015 0.000 2.442 23 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.219 23 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.219 23 G C 1.517 176.423 174.900 0.010 0.000 1.141 23 G CA 0.814 45.923 45.100 0.014 0.000 0.763 23 G HN 0.590 nan 8.290 nan 0.000 0.554 24 K N -0.331 120.072 120.400 0.006 0.000 2.283 24 K HA 0.154 4.474 4.320 -0.001 0.000 0.202 24 K C 2.105 178.708 176.600 0.004 0.000 1.048 24 K CA 0.413 56.702 56.287 0.004 0.000 0.948 24 K CB -0.079 32.421 32.500 -0.001 0.000 0.742 24 K HN 0.303 nan 8.250 nan 0.000 0.458 25 L N 1.079 122.304 121.223 0.003 0.000 2.513 25 L HA 0.040 4.380 4.340 -0.001 0.000 0.222 25 L C 0.692 177.566 176.870 0.006 0.000 1.096 25 L CA -0.173 54.668 54.840 0.002 0.000 0.857 25 L CB -0.109 41.946 42.059 -0.007 0.000 1.026 25 L HN 0.232 nan 8.230 nan 0.000 0.469 26 E N 0.495 120.700 120.200 0.010 0.000 2.415 26 E HA 0.190 4.539 4.350 -0.001 0.000 0.262 26 E C 0.900 177.509 176.600 0.015 0.000 1.038 26 E CA 0.480 56.888 56.400 0.013 0.000 0.921 26 E CB 0.642 30.351 29.700 0.014 0.000 0.950 26 E HN 0.199 nan 8.360 nan 0.000 0.438 27 G N 1.273 110.084 108.800 0.017 0.000 2.194 27 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.236 27 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.236 27 G C 0.613 175.528 174.900 0.025 0.000 0.987 27 G CA 0.147 45.259 45.100 0.021 0.000 0.635 27 G HN 0.484 nan 8.290 nan 0.000 0.520 28 V N -0.541 119.386 119.914 0.021 0.000 3.539 28 V HA 0.533 4.652 4.120 -0.001 0.000 0.262 28 V C 0.730 176.831 176.094 0.012 0.000 1.381 28 V CA 1.558 63.871 62.300 0.021 0.000 1.060 28 V CB 1.428 33.261 31.823 0.017 0.000 0.842 28 V HN 0.939 nan 8.190 nan 0.000 0.445 29 T N -1.071 113.489 114.554 0.009 0.000 3.225 29 T HA 0.223 4.573 4.350 -0.001 0.000 0.356 29 T C 0.063 174.768 174.700 0.008 0.000 1.460 29 T CA -0.348 61.754 62.100 0.004 0.000 1.126 29 T CB 2.043 70.905 68.868 -0.009 0.000 1.321 29 T HN 0.201 nan 8.240 nan 0.000 0.478 30 E N 1.457 121.664 120.200 0.011 0.000 2.274 30 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 30 E C 1.029 177.638 176.600 0.014 0.000 0.996 30 E CA 1.309 57.718 56.400 0.014 0.000 0.840 30 E CB 0.157 29.866 29.700 0.015 0.000 0.772 30 E HN 0.754 nan 8.360 nan 0.000 0.491 31 T N -1.100 113.461 114.554 0.011 0.000 3.284 31 T HA 0.099 4.448 4.350 -0.001 0.000 0.249 31 T C 1.503 176.207 174.700 0.007 0.000 0.944 31 T CA 0.227 62.334 62.100 0.013 0.000 0.919 31 T CB 0.207 69.083 68.868 0.014 0.000 1.089 31 T HN -0.001 nan 8.240 nan 0.000 0.576 32 S N 1.015 116.720 115.700 0.007 0.000 2.380 32 S HA -0.187 4.283 4.470 -0.001 0.000 0.229 32 S C 1.854 176.459 174.600 0.007 0.000 1.043 32 S CA 1.252 59.453 58.200 0.003 0.000 1.038 32 S CB -1.115 62.090 63.200 0.008 0.000 0.872 32 S HN 0.425 nan 8.310 nan 0.000 0.456 33 V N 2.141 122.069 119.914 0.023 0.000 2.295 33 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 33 V C 2.539 178.650 176.094 0.029 0.000 1.049 33 V CA 1.783 64.106 62.300 0.039 0.000 1.024 33 V CB -0.936 30.926 31.823 0.064 0.000 0.648 33 V HN 0.484 nan 8.190 nan 0.000 0.447 34 L N 0.038 121.276 121.223 0.026 0.000 1.989 34 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 34 L C 2.747 179.611 176.870 -0.010 0.000 1.071 34 L CA 2.131 56.982 54.840 0.019 0.000 0.749 34 L CB -0.466 41.608 42.059 0.024 0.000 0.890 34 L HN 0.457 nan 8.230 nan 0.000 0.431 35 E N -0.733 119.452 120.200 -0.024 0.000 2.058 35 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 35 E C 2.133 178.699 176.600 -0.057 0.000 0.997 35 E CA 1.570 57.937 56.400 -0.055 0.000 0.801 35 E CB -0.169 29.494 29.700 -0.063 0.000 0.746 35 E HN 0.385 nan 8.360 nan 0.000 0.450 36 V N 1.723 121.610 119.914 -0.044 0.000 2.343 36 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 36 V C 2.368 178.414 176.094 -0.081 0.000 1.051 36 V CA 1.466 63.732 62.300 -0.056 0.000 1.036 36 V CB -0.467 31.331 31.823 -0.043 0.000 0.654 36 V HN 0.265 nan 8.190 nan 0.000 0.451 37 L N -0.815 120.366 121.223 -0.071 0.000 2.079 37 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 37 L C 2.399 179.213 176.870 -0.094 0.000 1.081 37 L CA 1.524 56.302 54.840 -0.103 0.000 0.752 37 L CB -0.580 41.443 42.059 -0.060 0.000 0.896 37 L HN 0.317 nan 8.230 nan 0.000 0.433 38 L N -0.538 120.646 121.223 -0.064 0.000 2.056 38 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 38 L C 2.498 179.330 176.870 -0.064 0.000 1.078 38 L CA 1.281 56.088 54.840 -0.055 0.000 0.749 38 L CB -0.373 41.655 42.059 -0.051 0.000 0.901 38 L HN 0.206 nan 8.230 nan 0.000 0.433 39 I N -0.811 119.715 120.570 -0.072 0.000 2.226 39 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 39 I C 2.453 178.525 176.117 -0.076 0.000 1.100 39 I CA 0.974 62.233 61.300 -0.067 0.000 1.374 39 I CB -0.234 37.727 38.000 -0.064 0.000 1.057 39 I HN 0.023 nan 8.210 nan 0.000 0.413 40 V N 0.951 120.805 119.914 -0.100 0.000 2.343 40 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 40 V C 2.619 178.643 176.094 -0.117 0.000 1.051 40 V CA 2.279 64.504 62.300 -0.125 0.000 1.036 40 V CB -0.807 30.905 31.823 -0.185 0.000 0.654 40 V HN 0.580 nan 8.190 nan 0.000 0.451 41 S N 1.134 116.767 115.700 -0.112 0.000 2.402 41 S HA -0.245 4.224 4.470 -0.001 0.000 0.229 41 S C 2.000 176.563 174.600 -0.061 0.000 1.021 41 S CA 1.392 59.537 58.200 -0.092 0.000 0.974 41 S CB -0.475 62.676 63.200 -0.081 0.000 0.800 41 S HN 0.553 nan 8.310 nan 0.000 0.484 42 R N 1.606 122.075 120.500 -0.052 0.000 2.081 42 R HA 0.061 4.400 4.340 -0.001 0.000 0.235 42 R C 2.200 178.478 176.300 -0.037 0.000 1.131 42 R CA 1.664 57.743 56.100 -0.035 0.000 0.960 42 R CB -1.196 29.087 30.300 -0.028 0.000 0.856 42 R HN 0.349 nan 8.270 nan 0.000 0.436 43 V N 0.048 119.933 119.914 -0.048 0.000 2.719 43 V HA 0.048 4.168 4.120 -0.001 0.000 0.252 43 V C 1.639 177.704 176.094 -0.048 0.000 1.065 43 V CA 1.365 63.637 62.300 -0.046 0.000 1.086 43 V CB -0.111 31.681 31.823 -0.052 0.000 0.700 43 V HN 0.401 nan 8.190 nan 0.000 0.467 44 L N 0.862 122.050 121.223 -0.058 0.000 2.509 44 L HA 0.362 4.702 4.340 -0.001 0.000 0.222 44 L C 1.659 178.503 176.870 -0.043 0.000 1.123 44 L CA 0.792 55.598 54.840 -0.057 0.000 0.856 44 L CB -0.657 41.357 42.059 -0.075 0.000 0.985 44 L HN 0.557 nan 8.230 nan 0.000 0.456 45 G N 2.125 110.902 108.800 -0.038 0.000 2.256 45 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.272 45 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.272 45 G C 0.018 174.903 174.900 -0.025 0.000 1.076 45 G CA 0.631 45.715 45.100 -0.027 0.000 0.882 45 G HN 0.497 nan 8.290 nan 0.000 0.497 46 I N -3.330 117.222 120.570 -0.030 0.000 3.042 46 I HA 0.837 5.007 4.170 -0.001 0.000 0.310 46 I C 0.389 176.493 176.117 -0.021 0.000 1.117 46 I CA -2.008 59.277 61.300 -0.024 0.000 1.003 46 I CB 1.686 39.666 38.000 -0.033 0.000 1.228 46 I HN 0.172 nan 8.210 nan 0.000 0.443 47 R N 2.232 122.728 120.500 -0.006 0.000 2.615 47 R HA 0.362 4.701 4.340 -0.001 0.000 0.270 47 R C 0.100 176.399 176.300 -0.003 0.000 1.081 47 R CA -0.702 55.400 56.100 0.004 0.000 1.154 47 R CB 0.686 30.997 30.300 0.019 0.000 1.063 47 R HN 0.620 nan 8.270 nan 0.000 0.519 48 K N 1.557 121.959 120.400 0.004 0.000 2.034 48 K HA -0.236 4.083 4.320 -0.001 0.000 0.214 48 K C 1.727 178.334 176.600 0.011 0.000 1.051 48 K CA 2.293 58.575 56.287 -0.008 0.000 0.931 48 K CB -0.227 32.286 32.500 0.023 0.000 0.715 48 K HN 0.605 nan 8.250 nan 0.000 0.446 49 E N 0.902 121.150 120.200 0.080 0.000 2.147 49 E HA -0.200 4.149 4.350 -0.001 0.000 0.199 49 E C 1.257 177.961 176.600 0.174 0.000 1.005 49 E CA 1.614 58.115 56.400 0.168 0.000 0.810 49 E CB -0.350 29.430 29.700 0.134 0.000 0.736 49 E HN 0.309 nan 8.360 nan 0.000 0.460 50 D N -0.502 119.944 120.400 0.075 0.000 2.363 50 D HA -0.010 4.629 4.640 -0.001 0.000 0.226 50 D C 1.306 177.608 176.300 0.003 0.000 1.020 50 D CA 0.207 54.242 54.000 0.059 0.000 0.892 50 D CB -0.046 40.769 40.800 0.025 0.000 0.900 50 D HN 0.203 nan 8.370 nan 0.000 0.531 51 L N -0.809 120.351 121.223 -0.105 0.000 2.362 51 L HA -0.059 4.281 4.340 -0.001 0.000 0.219 51 L C 1.425 178.186 176.870 -0.181 0.000 1.134 51 L CA 0.658 55.339 54.840 -0.266 0.000 0.807 51 L CB -0.201 41.581 42.059 -0.461 0.000 0.927 51 L HN 0.044 nan 8.230 nan 0.000 0.447 52 F N -0.714 119.343 119.950 0.179 0.000 2.743 52 F HA 0.089 4.616 4.527 -0.001 0.000 0.297 52 F C 1.159 177.049 175.800 0.149 0.000 1.131 52 F CA -0.485 57.650 58.000 0.225 0.000 1.426 52 F CB 0.017 39.111 39.000 0.158 0.000 1.116 52 F HN -0.136 nan 8.300 nan 0.000 0.583 53 L N 1.753 123.116 121.223 0.234 0.000 2.559 53 L HA -0.073 4.267 4.340 -0.001 0.000 0.282 53 L C 0.582 177.536 176.870 0.141 0.000 1.232 53 L CA 0.371 55.302 54.840 0.152 0.000 0.885 53 L CB 0.103 42.215 42.059 0.088 0.000 1.131 53 L HN 0.070 nan 8.230 nan 0.000 0.498 54 K N 2.164 122.633 120.400 0.116 0.000 2.295 54 K HA 0.057 4.377 4.320 -0.001 0.000 0.270 54 K C -0.056 176.588 176.600 0.073 0.000 1.011 54 K CA -0.217 56.130 56.287 0.101 0.000 0.953 54 K CB 0.318 32.864 32.500 0.077 0.000 0.956 54 K HN 0.562 nan 8.250 nan 0.000 0.477 55 D N 0.818 121.259 120.400 0.068 0.000 2.800 55 D HA -0.198 4.442 4.640 -0.001 0.000 0.232 55 D C -0.821 175.496 176.300 0.028 0.000 1.137 55 D CA 0.572 54.598 54.000 0.044 0.000 0.718 55 D CB -0.900 39.920 40.800 0.034 0.000 1.084 55 D HN 0.345 nan 8.370 nan 0.000 0.432 56 L N 0.649 121.889 121.223 0.028 0.000 2.313 56 L HA 0.519 4.859 4.340 -0.001 0.000 0.282 56 L C 0.984 177.836 176.870 -0.030 0.000 1.092 56 L CA -0.075 54.761 54.840 -0.006 0.000 0.831 56 L CB 0.504 42.550 42.059 -0.022 0.000 1.159 56 L HN 0.171 nan 8.230 nan 0.000 0.442 57 G N 3.729 112.509 108.800 -0.033 0.000 2.434 57 G HA2 0.555 4.515 3.960 -0.001 0.000 0.330 57 G HA3 0.555 4.515 3.960 -0.001 0.000 0.330 57 G C -0.985 173.881 174.900 -0.057 0.000 1.155 57 G CA -0.419 44.658 45.100 -0.039 0.000 0.917 57 G HN 0.572 nan 8.290 nan 0.000 0.493 58 V N -0.463 119.417 119.914 -0.057 0.000 2.447 58 V HA 0.701 4.820 4.120 -0.001 0.000 0.292 58 V C 0.261 176.329 176.094 -0.044 0.000 1.021 58 V CA -0.597 61.665 62.300 -0.062 0.000 0.850 58 V CB 0.481 32.255 31.823 -0.083 0.000 1.005 58 V HN 1.041 nan 8.190 nan 0.000 0.426 59 S N 4.179 119.856 115.700 -0.038 0.000 2.617 59 S HA 0.482 4.952 4.470 -0.001 0.000 0.259 59 S C -1.656 172.925 174.600 -0.030 0.000 1.301 59 S CA -0.695 57.487 58.200 -0.029 0.000 0.984 59 S CB 0.865 64.050 63.200 -0.026 0.000 0.954 59 S HN 0.585 nan 8.310 nan 0.000 0.572 60 P HA 0.028 nan 4.420 nan 0.000 0.221 60 P C 1.233 178.518 177.300 -0.025 0.000 1.150 60 P CA 1.034 64.120 63.100 -0.023 0.000 0.800 60 P CB -0.170 31.519 31.700 -0.018 0.000 0.787 61 T N -0.505 114.034 114.554 -0.025 0.000 2.732 61 T HA -0.101 4.249 4.350 -0.001 0.000 0.261 61 T C 1.584 176.266 174.700 -0.031 0.000 1.040 61 T CA 1.192 63.277 62.100 -0.026 0.000 1.145 61 T CB -0.638 68.216 68.868 -0.023 0.000 0.866 61 T HN 0.287 nan 8.240 nan 0.000 0.427 62 E N 0.893 121.072 120.200 -0.035 0.000 2.153 62 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 62 E C 2.238 178.809 176.600 -0.049 0.000 0.988 62 E CA 0.935 57.310 56.400 -0.043 0.000 0.811 62 E CB -0.066 29.605 29.700 -0.048 0.000 0.746 62 E HN 0.581 nan 8.360 nan 0.000 0.466 63 E N 1.419 121.591 120.200 -0.046 0.000 2.047 63 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 63 E C 2.084 178.659 176.600 -0.041 0.000 0.987 63 E CA 1.088 57.460 56.400 -0.048 0.000 0.799 63 E CB 0.084 29.759 29.700 -0.042 0.000 0.752 63 E HN 0.021 nan 8.360 nan 0.000 0.449 64 K N 0.238 120.617 120.400 -0.035 0.000 2.097 64 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 64 K C 2.338 178.918 176.600 -0.034 0.000 1.049 64 K CA 1.200 57.469 56.287 -0.031 0.000 0.933 64 K CB -0.031 32.453 32.500 -0.026 0.000 0.717 64 K HN -0.106 nan 8.250 nan 0.000 0.442 65 R N 1.294 121.773 120.500 -0.036 0.000 2.081 65 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 65 R C 1.941 178.216 176.300 -0.042 0.000 1.131 65 R CA 1.558 57.636 56.100 -0.038 0.000 0.960 65 R CB -0.597 29.681 30.300 -0.037 0.000 0.856 65 R HN 0.319 nan 8.270 nan 0.000 0.436 66 I N 0.110 120.651 120.570 -0.047 0.000 2.226 66 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 66 I C 2.031 178.121 176.117 -0.046 0.000 1.100 66 I CA 1.199 62.467 61.300 -0.053 0.000 1.374 66 I CB -0.272 37.688 38.000 -0.067 0.000 1.057 66 I HN 0.145 nan 8.210 nan 0.000 0.413 67 L N 0.267 121.465 121.223 -0.041 0.000 2.083 67 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 67 L C 2.461 179.311 176.870 -0.033 0.000 1.083 67 L CA 1.394 56.213 54.840 -0.035 0.000 0.752 67 L CB -0.528 41.514 42.059 -0.030 0.000 0.899 67 L HN 0.278 nan 8.230 nan 0.000 0.433 68 E N 0.118 120.297 120.200 -0.036 0.000 2.072 68 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 68 E C 2.347 178.920 176.600 -0.044 0.000 0.985 68 E CA 0.922 57.299 56.400 -0.039 0.000 0.801 68 E CB -0.063 29.612 29.700 -0.040 0.000 0.750 68 E HN 0.440 nan 8.360 nan 0.000 0.452 69 L N 0.624 121.821 121.223 -0.042 0.000 2.141 69 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 69 L C 2.424 179.274 176.870 -0.033 0.000 1.094 69 L CA 0.580 55.397 54.840 -0.038 0.000 0.763 69 L CB -0.288 41.751 42.059 -0.033 0.000 0.908 69 L HN 0.065 nan 8.230 nan 0.000 0.437 70 V N 0.019 119.912 119.914 -0.034 0.000 2.358 70 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 70 V C 2.480 178.559 176.094 -0.024 0.000 1.047 70 V CA 1.905 64.187 62.300 -0.030 0.000 1.035 70 V CB -0.379 31.425 31.823 -0.031 0.000 0.658 70 V HN 0.519 nan 8.190 nan 0.000 0.452 71 E N 0.373 120.557 120.200 -0.026 0.000 2.110 71 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 71 E C 2.260 178.844 176.600 -0.026 0.000 0.988 71 E CA 1.561 57.948 56.400 -0.022 0.000 0.804 71 E CB -0.047 29.638 29.700 -0.024 0.000 0.745 71 E HN 0.591 nan 8.360 nan 0.000 0.458 72 K N 0.495 120.869 120.400 -0.044 0.000 2.001 72 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 72 K C 2.384 178.968 176.600 -0.026 0.000 1.048 72 K CA 1.458 57.703 56.287 -0.072 0.000 0.932 72 K CB -0.121 32.309 32.500 -0.117 0.000 0.715 72 K HN -0.085 nan 8.250 nan 0.000 0.437 73 R N 0.709 121.208 120.500 -0.002 0.000 2.127 73 R HA -0.068 4.272 4.340 -0.001 0.000 0.238 73 R C 1.763 178.064 176.300 0.001 0.000 1.134 73 R CA 1.657 57.760 56.100 0.005 0.000 0.975 73 R CB -0.610 29.679 30.300 -0.018 0.000 0.865 73 R HN 0.311 nan 8.270 nan 0.000 0.447 74 A N -0.219 122.602 122.820 0.002 0.000 2.121 74 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 74 A C 1.994 179.600 177.584 0.036 0.000 1.154 74 A CA 1.442 53.487 52.037 0.014 0.000 0.679 74 A CB -0.620 18.386 19.000 0.009 0.000 0.795 74 A HN 0.567 nan 8.150 nan 0.000 0.458 75 S N -2.355 113.371 115.700 0.043 0.000 2.562 75 S HA 0.369 4.838 4.470 -0.001 0.000 0.221 75 S C 1.436 176.130 174.600 0.157 0.000 0.975 75 S CA 1.108 59.364 58.200 0.092 0.000 0.918 75 S CB -0.085 63.169 63.200 0.090 0.000 0.772 75 S HN 1.777 nan 8.310 nan 0.000 0.531 76 G N -0.094 108.767 108.800 0.102 0.000 2.238 76 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 76 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 76 G C -0.046 174.856 174.900 0.004 0.000 0.996 76 G CA -0.106 45.077 45.100 0.139 0.000 0.632 76 G HN 0.590 nan 8.290 nan 0.000 0.503 77 Y N 3.376 123.409 120.300 -0.445 0.000 2.904 77 Y HA 0.373 4.922 4.550 -0.001 0.000 0.336 77 Y C -1.839 173.806 175.900 -0.425 0.000 1.263 77 Y CA -0.539 57.022 58.100 -0.898 0.000 1.547 77 Y CB 0.437 38.481 38.460 -0.693 0.000 1.272 77 Y HN 0.141 nan 8.280 nan 0.000 0.596 78 P HA -0.097 nan 4.420 nan 0.000 0.264 78 P C 0.464 177.471 177.300 -0.488 0.000 1.193 78 P CA 0.116 62.823 63.100 -0.656 0.000 0.763 78 P CB 0.659 31.769 31.700 -0.983 0.000 0.810 79 L N 4.931 125.948 121.223 -0.343 0.000 2.013 79 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 79 L C 1.905 178.555 176.870 -0.366 0.000 1.073 79 L CA 2.115 56.755 54.840 -0.333 0.000 0.753 79 L CB -1.178 40.630 42.059 -0.418 0.000 0.890 79 L HN 0.471 nan 8.230 nan 0.000 0.432 80 H N -1.776 117.194 119.070 -0.166 0.000 2.521 80 H HA -0.111 4.444 4.556 -0.001 0.000 0.286 80 H C 2.027 177.375 175.328 0.034 0.000 1.034 80 H CA 1.602 57.602 56.048 -0.081 0.000 1.278 80 H CB -0.224 29.474 29.762 -0.108 0.000 1.386 80 H HN 0.558 nan 8.280 nan 0.000 0.567 81 Y N 0.202 120.403 120.300 -0.164 0.000 2.337 81 Y HA -0.088 4.461 4.550 -0.001 0.000 0.293 81 Y C 2.542 178.438 175.900 -0.007 0.000 1.123 81 Y CA 0.074 58.075 58.100 -0.166 0.000 1.201 81 Y CB 0.238 38.380 38.460 -0.531 0.000 1.011 81 Y HN 0.067 nan 8.280 nan 0.000 0.545 82 I N -0.018 120.648 120.570 0.160 0.000 2.252 82 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 82 I C 1.945 178.109 176.117 0.078 0.000 1.102 82 I CA 1.257 62.654 61.300 0.163 0.000 1.385 82 I CB -0.281 37.779 38.000 0.100 0.000 1.064 82 I HN 0.245 nan 8.210 nan 0.000 0.414 83 L N 0.239 121.486 121.223 0.041 0.000 2.217 83 L HA 0.025 4.364 4.340 -0.001 0.000 0.211 83 L C 1.817 178.734 176.870 0.078 0.000 1.107 83 L CA 0.954 55.819 54.840 0.043 0.000 0.783 83 L CB -0.687 41.391 42.059 0.030 0.000 0.919 83 L HN 0.545 nan 8.230 nan 0.000 0.442 84 G N 0.692 109.559 108.800 0.111 0.000 2.179 84 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.260 84 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.260 84 G C 0.114 175.084 174.900 0.116 0.000 0.977 84 G CA 0.561 45.721 45.100 0.100 0.000 0.641 84 G HN 0.571 nan 8.290 nan 0.000 0.533 85 E N -1.762 118.531 120.200 0.155 0.000 2.423 85 E HA 0.737 5.087 4.350 -0.001 0.000 0.280 85 E C -1.212 175.513 176.600 0.208 0.000 1.030 85 E CA -1.327 55.170 56.400 0.162 0.000 0.812 85 E CB 1.461 31.236 29.700 0.125 0.000 1.313 85 E HN 0.230 nan 8.360 nan 0.000 0.456 86 K N 0.899 121.379 120.400 0.133 0.000 2.513 86 K HA 0.258 4.577 4.320 -0.001 0.000 0.251 86 K C -1.601 175.074 176.600 0.125 0.000 0.939 86 K CA -0.516 55.754 56.287 -0.028 0.000 0.793 86 K CB 2.103 34.442 32.500 -0.268 0.000 1.241 86 K HN 0.576 nan 8.250 nan 0.000 0.431 87 E N 3.917 124.184 120.200 0.112 0.000 2.289 87 E HA 0.326 4.676 4.350 -0.001 0.000 0.278 87 E C -1.429 175.314 176.600 0.239 0.000 1.032 87 E CA -0.438 56.072 56.400 0.183 0.000 0.854 87 E CB 0.508 30.280 29.700 0.121 0.000 1.046 87 E HN 0.506 nan 8.360 nan 0.000 0.409 88 F N 6.097 126.143 119.950 0.159 0.000 2.607 88 F HA 0.237 4.763 4.527 -0.001 0.000 0.322 88 F C -0.332 175.571 175.800 0.172 0.000 1.176 88 F CA -0.702 57.361 58.000 0.104 0.000 0.977 88 F CB 1.173 40.166 39.000 -0.011 0.000 1.242 88 F HN 0.557 nan 8.300 nan 0.000 0.465 89 M N 4.692 124.076 119.600 -0.360 0.000 2.682 89 M HA -0.209 4.270 4.480 -0.001 0.000 0.196 89 M C 1.078 177.393 176.300 0.025 0.000 0.542 89 M CA 1.366 56.555 55.300 -0.186 0.000 0.593 89 M CB -2.298 30.331 32.600 0.047 0.000 2.183 89 M HN 1.473 nan 8.290 nan 0.000 0.663 90 G N -0.240 108.578 108.800 0.030 0.000 2.184 90 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 90 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 90 G C 0.041 175.012 174.900 0.118 0.000 0.975 90 G CA 0.617 45.757 45.100 0.066 0.000 0.642 90 G HN 0.505 nan 8.290 nan 0.000 0.536 91 L N 0.484 121.800 121.223 0.155 0.000 2.334 91 L HA 0.708 5.048 4.340 -0.001 0.000 0.273 91 L C 0.704 177.649 176.870 0.125 0.000 1.013 91 L CA -0.746 54.106 54.840 0.021 0.000 0.816 91 L CB 2.107 43.931 42.059 -0.391 0.000 1.278 91 L HN 0.122 nan 8.230 nan 0.000 0.431 92 S N 1.813 117.595 115.700 0.135 0.000 2.411 92 S HA 0.447 4.916 4.470 -0.001 0.000 0.304 92 S C -0.691 173.965 174.600 0.094 0.000 1.098 92 S CA -0.468 57.820 58.200 0.146 0.000 1.068 92 S CB -0.405 62.853 63.200 0.098 0.000 1.032 92 S HN 0.300 nan 8.310 nan 0.000 0.511 93 F N 4.935 124.969 119.950 0.140 0.000 2.411 93 F HA 0.409 4.936 4.527 -0.001 0.000 0.350 93 F C 0.527 176.356 175.800 0.049 0.000 1.114 93 F CA -0.725 57.329 58.000 0.091 0.000 1.135 93 F CB 0.963 39.970 39.000 0.012 0.000 1.120 93 F HN 0.368 nan 8.300 nan 0.000 0.495 94 L N 5.075 126.391 121.223 0.155 0.000 2.416 94 L HA 0.455 4.795 4.340 -0.001 0.000 0.272 94 L C -0.183 176.767 176.870 0.133 0.000 1.161 94 L CA -0.425 54.478 54.840 0.105 0.000 0.845 94 L CB 0.479 42.563 42.059 0.042 0.000 1.119 94 L HN 0.437 nan 8.230 nan 0.000 0.464 95 V N 0.471 120.457 119.914 0.119 0.000 3.114 95 V HA 0.867 4.986 4.120 -0.001 0.000 0.308 95 V C -0.874 175.271 176.094 0.085 0.000 1.168 95 V CA -0.695 61.681 62.300 0.128 0.000 1.015 95 V CB 2.006 33.933 31.823 0.173 0.000 1.050 95 V HN 0.944 nan 8.190 nan 0.000 0.433 96 E N -0.133 120.055 120.200 -0.019 0.000 2.439 96 E HA 0.438 4.788 4.350 -0.001 0.000 0.279 96 E C -1.029 175.122 176.600 -0.747 0.000 1.077 96 E CA -1.033 55.182 56.400 -0.308 0.000 0.849 96 E CB 1.648 31.254 29.700 -0.156 0.000 1.408 96 E HN 0.786 nan 8.360 nan 0.000 0.457 97 E N -0.588 119.035 120.200 -0.963 0.000 2.502 97 E HA 0.239 4.588 4.350 -0.001 0.000 0.261 97 E C 0.678 177.127 176.600 -0.252 0.000 0.974 97 E CA 2.122 58.063 56.400 -0.764 0.000 0.936 97 E CB 0.183 29.691 29.700 -0.321 0.000 0.926 97 E HN 0.828 nan 8.360 nan 0.000 0.459 98 G N 2.163 110.929 108.800 -0.057 0.000 2.176 98 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.232 98 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.232 98 G C -0.263 174.678 174.900 0.069 0.000 0.986 98 G CA -0.012 45.104 45.100 0.027 0.000 0.643 98 G HN 0.507 nan 8.290 nan 0.000 0.522 99 V N 0.993 120.973 119.914 0.110 0.000 2.638 99 V HA 0.655 4.774 4.120 -0.001 0.000 0.306 99 V C -0.039 176.204 176.094 0.249 0.000 1.052 99 V CA -1.096 61.296 62.300 0.153 0.000 0.885 99 V CB 1.821 33.708 31.823 0.107 0.000 0.999 99 V HN 0.401 nan 8.190 nan 0.000 0.424 100 F N 4.591 124.554 119.950 0.022 0.000 2.529 100 F HA 0.402 4.928 4.527 -0.001 0.000 0.365 100 F C 0.274 176.038 175.800 -0.060 0.000 1.102 100 F CA 0.160 58.138 58.000 -0.038 0.000 1.271 100 F CB 0.953 39.886 39.000 -0.112 0.000 1.120 100 F HN 0.278 nan 8.300 nan 0.000 0.579 101 V N 8.209 127.757 119.914 -0.610 0.000 2.432 101 V HA 0.217 4.336 4.120 -0.001 0.000 0.271 101 V C -1.951 173.816 176.094 -0.545 0.000 1.046 101 V CA -1.780 60.239 62.300 -0.468 0.000 0.945 101 V CB 0.697 32.242 31.823 -0.464 0.000 0.992 101 V HN 0.677 nan 8.190 nan 0.000 0.471 102 P HA 0.070 nan 4.420 nan 0.000 0.264 102 P C -0.397 176.839 177.300 -0.106 0.000 1.179 102 P CA 0.251 63.200 63.100 -0.252 0.000 0.763 102 P CB 0.391 31.794 31.700 -0.495 0.000 0.806 103 R N 4.823 125.364 120.500 0.067 0.000 2.668 103 R HA 0.299 4.639 4.340 -0.001 0.000 0.279 103 R C -1.573 174.847 176.300 0.200 0.000 0.976 103 R CA -2.319 53.839 56.100 0.097 0.000 0.978 103 R CB 0.186 30.563 30.300 0.128 0.000 1.133 103 R HN 0.315 nan 8.270 nan 0.000 0.484 104 P HA -0.157 nan 4.420 nan 0.000 0.216 104 P C 0.297 177.671 177.300 0.123 0.000 1.150 104 P CA 1.393 64.546 63.100 0.088 0.000 0.843 104 P CB 0.482 32.211 31.700 0.048 0.000 0.787 105 E N -0.454 119.844 120.200 0.163 0.000 2.153 105 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 105 E C 1.995 178.803 176.600 0.347 0.000 0.988 105 E CA 1.545 58.081 56.400 0.225 0.000 0.811 105 E CB -1.125 28.677 29.700 0.171 0.000 0.746 105 E HN 0.284 nan 8.360 nan 0.000 0.466 106 T N 0.477 115.236 114.554 0.342 0.000 2.962 106 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 106 T C 1.461 176.377 174.700 0.359 0.000 1.088 106 T CA 0.759 63.096 62.100 0.396 0.000 1.127 106 T CB -0.071 69.019 68.868 0.369 0.000 0.883 106 T HN 0.202 nan 8.240 nan 0.000 0.493 107 E N 1.039 121.337 120.200 0.163 0.000 2.106 107 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 107 E C 2.192 178.738 176.600 -0.090 0.000 0.984 107 E CA 0.834 57.103 56.400 -0.217 0.000 0.806 107 E CB 0.027 29.469 29.700 -0.429 0.000 0.750 107 E HN 0.601 nan 8.360 nan 0.000 0.458 108 E N 0.535 120.742 120.200 0.012 0.000 2.204 108 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 108 E C 2.207 178.639 176.600 -0.281 0.000 0.989 108 E CA 0.417 56.788 56.400 -0.049 0.000 0.824 108 E CB -0.013 29.778 29.700 0.151 0.000 0.756 108 E HN 0.245 nan 8.360 nan 0.000 0.477 109 L N 0.620 121.689 121.223 -0.256 0.000 2.093 109 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 109 L C 2.218 178.989 176.870 -0.165 0.000 1.085 109 L CA 0.798 55.391 54.840 -0.411 0.000 0.755 109 L CB 0.055 42.078 42.059 -0.061 0.000 0.904 109 L HN -0.046 nan 8.230 nan 0.000 0.435 110 V N 0.163 120.061 119.914 -0.026 0.000 2.427 110 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 110 V C 2.377 178.454 176.094 -0.028 0.000 1.051 110 V CA 1.958 64.277 62.300 0.031 0.000 1.048 110 V CB -0.561 31.343 31.823 0.135 0.000 0.666 110 V HN 0.493 nan 8.190 nan 0.000 0.456 111 E N 0.017 120.164 120.200 -0.088 0.000 2.150 111 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 111 E C 2.218 178.761 176.600 -0.094 0.000 0.985 111 E CA 1.046 57.386 56.400 -0.100 0.000 0.814 111 E CB -0.142 29.484 29.700 -0.124 0.000 0.752 111 E HN 0.511 nan 8.360 nan 0.000 0.466 112 L N 0.512 121.653 121.223 -0.135 0.000 2.072 112 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 112 L C 2.597 179.429 176.870 -0.064 0.000 1.079 112 L CA 0.855 55.621 54.840 -0.124 0.000 0.752 112 L CB -0.393 41.534 42.059 -0.219 0.000 0.906 112 L HN 0.114 nan 8.230 nan 0.000 0.436 113 A N 0.155 122.943 122.820 -0.053 0.000 1.902 113 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 113 A C 2.247 179.844 177.584 0.022 0.000 1.181 113 A CA 1.465 53.502 52.037 -0.000 0.000 0.623 113 A CB -0.700 18.310 19.000 0.017 0.000 0.818 113 A HN 0.352 nan 8.150 nan 0.000 0.443 114 L N -0.805 120.428 121.223 0.016 0.000 2.056 114 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 114 L C 2.597 179.472 176.870 0.008 0.000 1.078 114 L CA 1.595 56.452 54.840 0.027 0.000 0.749 114 L CB -0.585 41.489 42.059 0.026 0.000 0.901 114 L HN 0.483 nan 8.230 nan 0.000 0.433 115 E N 0.141 120.332 120.200 -0.015 0.000 2.110 115 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 115 E C 2.321 178.912 176.600 -0.015 0.000 0.988 115 E CA 1.033 57.417 56.400 -0.027 0.000 0.804 115 E CB -0.112 29.564 29.700 -0.040 0.000 0.745 115 E HN 0.461 nan 8.360 nan 0.000 0.458 116 L N 0.617 121.856 121.223 0.027 0.000 2.093 116 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 116 L C 2.397 179.350 176.870 0.138 0.000 1.085 116 L CA 0.765 55.670 54.840 0.109 0.000 0.755 116 L CB -0.279 41.874 42.059 0.155 0.000 0.904 116 L HN 0.161 nan 8.230 nan 0.000 0.435 117 I N -0.451 120.171 120.570 0.087 0.000 2.252 117 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 117 I C 2.724 178.873 176.117 0.053 0.000 1.102 117 I CA 1.194 62.544 61.300 0.082 0.000 1.385 117 I CB -0.300 37.735 38.000 0.059 0.000 1.064 117 I HN 0.218 nan 8.210 nan 0.000 0.414 118 R N 0.939 121.448 120.500 0.016 0.000 2.070 118 R HA -0.203 4.136 4.340 -0.001 0.000 0.233 118 R C 2.341 178.609 176.300 -0.052 0.000 1.137 118 R CA 1.491 57.583 56.100 -0.012 0.000 0.945 118 R CB -0.471 29.814 30.300 -0.026 0.000 0.845 118 R HN 0.280 nan 8.270 nan 0.000 0.430 119 K N 0.323 120.651 120.400 -0.118 0.000 2.074 119 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 119 K C 0.942 177.319 176.600 -0.371 0.000 1.048 119 K CA 1.631 57.739 56.287 -0.299 0.000 0.926 119 K CB -0.002 32.207 32.500 -0.484 0.000 0.713 119 K HN 0.202 nan 8.250 nan 0.000 0.444 120 Y N -0.364 119.937 120.300 0.001 0.000 2.485 120 Y HA 0.285 4.834 4.550 -0.001 0.000 0.260 120 Y C 0.848 176.750 175.900 0.003 0.000 1.173 120 Y CA 0.038 58.140 58.100 0.002 0.000 1.252 120 Y CB 0.850 39.312 38.460 0.003 0.000 1.123 120 Y HN 0.270 nan 8.280 nan 0.000 0.524 121 G N 1.737 110.599 108.800 0.103 0.000 2.366 121 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.299 121 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.299 121 G C 0.086 175.033 174.900 0.079 0.000 1.020 121 G CA 0.054 45.197 45.100 0.071 0.000 1.026 121 G HN 0.396 nan 8.290 nan 0.000 0.512 122 I N -0.973 119.652 120.570 0.091 0.000 2.634 122 I HA 0.191 4.361 4.170 -0.001 0.000 0.284 122 I C 1.412 177.553 176.117 0.039 0.000 1.124 122 I CA 0.259 61.599 61.300 0.066 0.000 1.417 122 I CB 1.194 39.237 38.000 0.072 0.000 1.396 122 I HN 0.199 nan 8.210 nan 0.000 0.571 123 K N 2.325 122.740 120.400 0.025 0.000 2.436 123 K HA 0.178 4.497 4.320 -0.001 0.000 0.198 123 K C -0.199 176.397 176.600 -0.006 0.000 1.174 123 K CA 0.355 56.650 56.287 0.013 0.000 0.951 123 K CB 0.749 33.261 32.500 0.020 0.000 1.040 123 K HN 0.554 nan 8.250 nan 0.000 0.536 124 T N 1.496 116.050 114.554 -0.000 0.000 2.809 124 T HA 0.461 4.811 4.350 -0.001 0.000 0.284 124 T C -0.841 173.852 174.700 -0.010 0.000 0.992 124 T CA -0.575 61.517 62.100 -0.012 0.000 0.957 124 T CB 2.185 71.096 68.868 0.071 0.000 0.942 124 T HN -0.259 nan 8.240 nan 0.000 0.439 125 V N 1.804 121.686 119.914 -0.054 0.000 2.914 125 V HA 0.935 5.055 4.120 -0.001 0.000 0.314 125 V C -0.283 175.796 176.094 -0.023 0.000 1.084 125 V CA -1.030 61.256 62.300 -0.022 0.000 0.963 125 V CB 2.066 33.880 31.823 -0.015 0.000 1.025 125 V HN 1.066 nan 8.190 nan 0.000 0.432 126 A N 1.576 124.404 122.820 0.012 0.000 2.374 126 A HA 0.810 5.130 4.320 -0.001 0.000 0.317 126 A C -1.258 176.334 177.584 0.013 0.000 1.094 126 A CA -0.403 51.644 52.037 0.017 0.000 0.765 126 A CB 1.520 20.552 19.000 0.052 0.000 1.268 126 A HN 0.801 nan 8.150 nan 0.000 0.438 127 D N 2.086 122.494 120.400 0.012 0.000 2.389 127 D HA 0.431 5.070 4.640 -0.001 0.000 0.256 127 D C -0.899 175.418 176.300 0.029 0.000 1.239 127 D CA -0.097 53.919 54.000 0.026 0.000 0.925 127 D CB 0.315 41.155 40.800 0.068 0.000 1.145 127 D HN 0.402 nan 8.370 nan 0.000 0.542 128 I N 2.352 122.931 120.570 0.014 0.000 2.395 128 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 128 I C 1.360 177.444 176.117 -0.055 0.000 1.023 128 I CA -0.314 61.001 61.300 0.026 0.000 1.350 128 I CB 1.445 39.501 38.000 0.094 0.000 1.409 128 I HN 0.684 nan 8.210 nan 0.000 0.507 129 G N 3.542 112.305 108.800 -0.061 0.000 2.326 129 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.286 129 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.286 129 G C 0.664 175.502 174.900 -0.104 0.000 1.096 129 G CA 0.420 45.438 45.100 -0.136 0.000 1.003 129 G HN 0.744 nan 8.290 nan 0.000 0.503 130 T N -0.687 113.857 114.554 -0.015 0.000 2.929 130 T HA 0.258 4.608 4.350 -0.001 0.000 0.271 130 T C 2.647 177.347 174.700 -0.001 0.000 1.085 130 T CA 2.642 64.762 62.100 0.035 0.000 1.125 130 T CB -0.585 68.386 68.868 0.173 0.000 0.874 130 T HN 2.370 nan 8.240 nan 0.000 0.494 131 G N 0.636 109.430 108.800 -0.010 0.000 2.634 131 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.318 131 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.318 131 G C 1.335 176.256 174.900 0.034 0.000 1.207 131 G CA 1.662 46.763 45.100 0.002 0.000 0.987 131 G HN 1.104 nan 8.290 nan 0.000 0.547 132 S N 0.548 116.244 115.700 -0.007 0.000 2.489 132 S HA 0.377 4.847 4.470 -0.001 0.000 0.228 132 S C 2.245 176.880 174.600 0.058 0.000 0.995 132 S CA 1.462 59.679 58.200 0.027 0.000 0.934 132 S CB 0.298 63.486 63.200 -0.021 0.000 0.771 132 S HN 2.825 nan 8.310 nan 0.000 0.522 133 G N 0.413 109.193 108.800 -0.034 0.000 2.179 133 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.220 133 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.220 133 G C 0.982 175.748 174.900 -0.222 0.000 0.990 133 G CA 0.254 45.359 45.100 0.010 0.000 0.646 133 G HN 1.023 nan 8.290 nan 0.000 0.517 134 A N 0.449 122.797 122.820 -0.785 0.000 1.881 134 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 134 A C 2.361 179.601 177.584 -0.575 0.000 1.215 134 A CA 2.274 53.445 52.037 -1.444 0.000 0.648 134 A CB -0.518 17.392 19.000 -1.817 0.000 0.832 134 A HN 0.923 nan 8.150 nan 0.000 0.455 135 I N -0.968 119.424 120.570 -0.296 0.000 2.110 135 I HA -0.146 4.024 4.170 -0.001 0.000 0.236 135 I C 2.841 179.014 176.117 0.093 0.000 1.068 135 I CA 1.162 62.463 61.300 0.000 0.000 1.333 135 I CB -1.087 36.921 38.000 0.013 0.000 1.054 135 I HN 0.417 nan 8.210 nan 0.000 0.402 136 G N 0.844 109.733 108.800 0.148 0.000 2.491 136 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 136 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 136 G C 1.717 176.753 174.900 0.228 0.000 1.180 136 G CA 1.192 46.490 45.100 0.330 0.000 0.774 136 G HN 0.240 nan 8.290 nan 0.000 0.562 137 V N 0.929 120.804 119.914 -0.066 0.000 2.407 137 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 137 V C 3.126 179.178 176.094 -0.069 0.000 1.055 137 V CA 2.222 64.359 62.300 -0.270 0.000 1.049 137 V CB -0.501 31.168 31.823 -0.257 0.000 0.662 137 V HN 0.367 nan 8.190 nan 0.000 0.455 138 S N -0.182 115.591 115.700 0.121 0.000 2.368 138 S HA -0.153 4.317 4.470 -0.001 0.000 0.224 138 S C 2.036 176.679 174.600 0.072 0.000 1.029 138 S CA 1.438 59.715 58.200 0.128 0.000 0.988 138 S CB -0.191 63.272 63.200 0.437 0.000 0.838 138 S HN 0.389 nan 8.310 nan 0.000 0.462 139 V N 2.062 122.049 119.914 0.122 0.000 2.343 139 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 139 V C 2.623 178.735 176.094 0.030 0.000 1.051 139 V CA 1.765 64.129 62.300 0.107 0.000 1.036 139 V CB -1.161 30.720 31.823 0.098 0.000 0.654 139 V HN 0.550 nan 8.190 nan 0.000 0.451 140 A N -0.276 122.541 122.820 -0.005 0.000 2.015 140 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 140 A C 2.201 179.699 177.584 -0.144 0.000 1.163 140 A CA 2.053 54.060 52.037 -0.049 0.000 0.646 140 A CB -0.392 18.599 19.000 -0.016 0.000 0.806 140 A HN 0.475 nan 8.150 nan 0.000 0.448 141 K N -0.912 119.313 120.400 -0.292 0.000 2.116 141 K HA 0.025 4.345 4.320 -0.001 0.000 0.203 141 K C 0.275 176.529 176.600 -0.576 0.000 1.052 141 K CA 1.224 57.178 56.287 -0.556 0.000 0.952 141 K CB -0.300 31.618 32.500 -0.969 0.000 0.729 141 K HN 0.371 nan 8.250 nan 0.000 0.446 142 F N 0.457 120.402 119.950 -0.010 0.000 2.684 142 F HA 0.354 4.881 4.527 -0.001 0.000 0.298 142 F C 0.199 175.994 175.800 -0.008 0.000 1.120 142 F CA -0.372 57.621 58.000 -0.011 0.000 1.332 142 F CB 0.034 39.025 39.000 -0.014 0.000 0.986 142 F HN -0.023 nan 8.300 nan 0.000 0.524 143 S N -2.268 113.486 115.700 0.090 0.000 2.727 143 S HA 0.387 4.856 4.470 -0.001 0.000 0.278 143 S C -0.406 174.206 174.600 0.020 0.000 1.186 143 S CA -0.821 57.416 58.200 0.062 0.000 0.836 143 S CB 1.824 65.062 63.200 0.063 0.000 1.186 143 S HN -0.038 nan 8.310 nan 0.000 0.499 144 D N 0.687 121.097 120.400 0.016 0.000 2.395 144 D HA 0.412 5.051 4.640 -0.001 0.000 0.213 144 D C 0.758 177.055 176.300 -0.005 0.000 1.110 144 D CA 0.133 54.135 54.000 0.004 0.000 0.835 144 D CB 0.654 41.461 40.800 0.010 0.000 0.965 144 D HN 0.746 nan 8.370 nan 0.000 0.505 145 A N 1.357 124.173 122.820 -0.006 0.000 2.366 145 A HA 0.452 4.772 4.320 -0.001 0.000 0.249 145 A C 0.584 178.131 177.584 -0.062 0.000 1.084 145 A CA -0.366 51.656 52.037 -0.024 0.000 0.794 145 A CB 0.190 19.182 19.000 -0.014 0.000 1.034 145 A HN 0.289 nan 8.150 nan 0.000 0.491 146 I N -0.731 119.772 120.570 -0.112 0.000 2.498 146 I HA 0.729 4.899 4.170 -0.001 0.000 0.301 146 I C -0.864 175.043 176.117 -0.349 0.000 0.984 146 I CA -0.875 60.303 61.300 -0.203 0.000 1.204 146 I CB 1.607 39.489 38.000 -0.196 0.000 1.362 146 I HN 0.220 nan 8.210 nan 0.000 0.471 147 V N 5.261 124.932 119.914 -0.404 0.000 2.540 147 V HA 0.440 4.560 4.120 -0.001 0.000 0.302 147 V C -0.835 174.866 176.094 -0.655 0.000 1.035 147 V CA -0.344 61.705 62.300 -0.418 0.000 0.873 147 V CB 1.643 33.404 31.823 -0.102 0.000 0.992 147 V HN 0.502 nan 8.190 nan 0.000 0.428 148 F N 3.216 122.959 119.950 -0.345 0.000 2.388 148 F HA 0.793 5.320 4.527 -0.001 0.000 0.358 148 F C 0.522 176.025 175.800 -0.495 0.000 1.122 148 F CA -0.562 57.017 58.000 -0.702 0.000 1.056 148 F CB 1.576 39.849 39.000 -1.212 0.000 1.155 148 F HN 0.563 nan 8.300 nan 0.000 0.461 149 A N 2.057 124.761 122.820 -0.193 0.000 2.356 149 A HA 0.916 5.235 4.320 -0.001 0.000 0.323 149 A C -0.271 177.445 177.584 0.220 0.000 1.119 149 A CA -0.518 51.494 52.037 -0.043 0.000 0.790 149 A CB 1.317 20.180 19.000 -0.228 0.000 1.273 149 A HN 0.707 nan 8.150 nan 0.000 0.452 150 T N -1.367 113.292 114.554 0.175 0.000 2.896 150 T HA 0.766 5.116 4.350 -0.001 0.000 0.297 150 T C -1.543 173.205 174.700 0.079 0.000 1.108 150 T CA -0.610 61.593 62.100 0.171 0.000 1.004 150 T CB 2.215 71.198 68.868 0.192 0.000 1.159 150 T HN 0.638 nan 8.240 nan 0.000 0.499 151 D N 0.218 120.650 120.400 0.052 0.000 2.769 151 D HA 0.219 4.858 4.640 -0.001 0.000 0.219 151 D C 1.198 177.497 176.300 -0.001 0.000 1.245 151 D CA -0.455 53.550 54.000 0.009 0.000 0.801 151 D CB 2.621 43.434 40.800 0.021 0.000 1.598 151 D HN 0.560 nan 8.370 nan 0.000 0.485 152 V N 0.664 120.561 119.914 -0.027 0.000 3.041 152 V HA 0.108 4.227 4.120 -0.001 0.000 0.260 152 V C 1.010 177.103 176.094 -0.003 0.000 1.105 152 V CA 0.700 62.988 62.300 -0.019 0.000 1.125 152 V CB -0.046 31.756 31.823 -0.034 0.000 0.730 152 V HN 0.343 nan 8.190 nan 0.000 0.479 153 S N 0.385 116.084 115.700 -0.001 0.000 2.439 153 S HA 0.323 4.793 4.470 -0.001 0.000 0.282 153 S C 1.380 175.993 174.600 0.022 0.000 1.170 153 S CA 0.356 58.563 58.200 0.011 0.000 1.054 153 S CB 1.052 64.260 63.200 0.013 0.000 0.956 153 S HN 0.549 nan 8.310 nan 0.000 0.490 154 S N 4.247 119.960 115.700 0.022 0.000 2.370 154 S HA -0.166 4.303 4.470 -0.001 0.000 0.226 154 S C 1.880 176.499 174.600 0.032 0.000 1.033 154 S CA 1.955 60.170 58.200 0.025 0.000 1.011 154 S CB -0.406 62.806 63.200 0.020 0.000 0.852 154 S HN 0.815 nan 8.310 nan 0.000 0.457 155 K N 1.126 121.543 120.400 0.028 0.000 2.147 155 K HA 0.137 4.457 4.320 -0.001 0.000 0.205 155 K C 1.910 178.534 176.600 0.041 0.000 1.049 155 K CA 1.381 57.686 56.287 0.029 0.000 0.936 155 K CB -0.692 31.820 32.500 0.021 0.000 0.722 155 K HN 0.347 nan 8.250 nan 0.000 0.446 156 A N 0.011 122.858 122.820 0.046 0.000 1.897 156 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 156 A C 2.244 179.878 177.584 0.083 0.000 1.181 156 A CA 1.479 53.552 52.037 0.059 0.000 0.620 156 A CB -0.630 18.397 19.000 0.046 0.000 0.821 156 A HN 0.115 nan 8.150 nan 0.000 0.443 157 V N 1.412 121.374 119.914 0.079 0.000 2.295 157 V HA -0.323 3.796 4.120 -0.001 0.000 0.246 157 V C 2.635 178.794 176.094 0.109 0.000 1.049 157 V CA 2.433 64.796 62.300 0.104 0.000 1.024 157 V CB -1.033 30.838 31.823 0.080 0.000 0.648 157 V HN 0.915 nan 8.190 nan 0.000 0.447 158 E N 0.037 120.284 120.200 0.077 0.000 2.106 158 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 158 E C 2.183 178.825 176.600 0.070 0.000 0.984 158 E CA 1.508 57.949 56.400 0.068 0.000 0.806 158 E CB -0.284 29.443 29.700 0.045 0.000 0.750 158 E HN 0.454 nan 8.360 nan 0.000 0.458 159 I N 1.774 122.386 120.570 0.069 0.000 2.286 159 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 159 I C 2.640 178.812 176.117 0.092 0.000 1.104 159 I CA 1.199 62.540 61.300 0.068 0.000 1.397 159 I CB -1.224 36.815 38.000 0.065 0.000 1.072 159 I HN 0.234 nan 8.210 nan 0.000 0.417 160 A N 0.595 123.493 122.820 0.130 0.000 1.972 160 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 160 A C 2.479 180.163 177.584 0.165 0.000 1.169 160 A CA 1.272 53.413 52.037 0.173 0.000 0.635 160 A CB -0.541 18.640 19.000 0.301 0.000 0.810 160 A HN 0.287 nan 8.150 nan 0.000 0.446 161 R N -0.291 120.319 120.500 0.184 0.000 2.073 161 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 161 R C 2.227 178.560 176.300 0.054 0.000 1.134 161 R CA 1.771 57.967 56.100 0.160 0.000 0.952 161 R CB -0.233 30.149 30.300 0.137 0.000 0.850 161 R HN 0.499 nan 8.270 nan 0.000 0.433 162 K N 0.067 120.486 120.400 0.031 0.000 2.063 162 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 162 K C 1.815 178.371 176.600 -0.072 0.000 1.048 162 K CA 1.369 57.645 56.287 -0.018 0.000 0.928 162 K CB -0.142 32.351 32.500 -0.011 0.000 0.713 162 K HN 0.180 nan 8.250 nan 0.000 0.442 163 N N 0.670 119.334 118.700 -0.059 0.000 2.244 163 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 163 N C 1.673 177.069 175.510 -0.191 0.000 1.016 163 N CA 1.170 54.145 53.050 -0.125 0.000 0.866 163 N CB -0.139 38.352 38.487 0.006 0.000 0.980 163 N HN 0.189 nan 8.380 nan 0.000 0.430 164 A N 1.001 123.688 122.820 -0.221 0.000 1.898 164 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 164 A C 2.201 179.686 177.584 -0.166 0.000 1.181 164 A CA 1.628 53.488 52.037 -0.296 0.000 0.620 164 A CB -0.460 18.369 19.000 -0.286 0.000 0.819 164 A HN 0.289 nan 8.150 nan 0.000 0.442 165 E N 0.399 120.529 120.200 -0.116 0.000 2.106 165 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 165 E C 2.106 178.608 176.600 -0.165 0.000 0.984 165 E CA 1.517 57.855 56.400 -0.102 0.000 0.806 165 E CB -0.325 29.338 29.700 -0.063 0.000 0.750 165 E HN 0.581 nan 8.360 nan 0.000 0.458 166 R N -0.670 119.684 120.500 -0.243 0.000 2.127 166 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 166 R C 1.057 177.020 176.300 -0.562 0.000 1.134 166 R CA 1.732 57.589 56.100 -0.405 0.000 0.975 166 R CB -0.277 29.710 30.300 -0.521 0.000 0.865 166 R HN 0.346 nan 8.270 nan 0.000 0.447 167 H N -1.041 117.889 119.070 -0.234 0.000 2.505 167 H HA 0.193 4.748 4.556 -0.001 0.000 0.286 167 H C 0.430 175.642 175.328 -0.193 0.000 1.072 167 H CA 0.501 56.407 56.048 -0.237 0.000 1.141 167 H CB 0.871 30.433 29.762 -0.333 0.000 1.550 167 H HN 0.532 nan 8.280 nan 0.000 0.547 168 G N 1.795 110.535 108.800 -0.101 0.000 2.314 168 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.292 168 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.292 168 G C 0.707 175.557 174.900 -0.084 0.000 1.059 168 G CA 0.728 45.779 45.100 -0.082 0.000 0.982 168 G HN 0.478 nan 8.290 nan 0.000 0.505 169 V N -3.898 115.955 119.914 -0.101 0.000 3.111 169 V HA 0.468 4.588 4.120 -0.001 0.000 0.343 169 V C 1.600 177.630 176.094 -0.107 0.000 1.417 169 V CA 1.123 63.358 62.300 -0.108 0.000 1.142 169 V CB 0.296 32.035 31.823 -0.139 0.000 1.114 169 V HN 0.209 nan 8.190 nan 0.000 0.520 170 S N 2.571 118.218 115.700 -0.088 0.000 2.442 170 S HA -0.148 4.321 4.470 -0.001 0.000 0.236 170 S C 1.667 176.166 174.600 -0.168 0.000 1.007 170 S CA 1.874 60.025 58.200 -0.081 0.000 0.965 170 S CB -0.278 62.908 63.200 -0.023 0.000 0.773 170 S HN 0.957 nan 8.310 nan 0.000 0.504 171 D N 0.621 120.953 120.400 -0.114 0.000 2.347 171 D HA -0.057 4.582 4.640 -0.001 0.000 0.213 171 D C 1.218 177.428 176.300 -0.149 0.000 0.985 171 D CA 0.446 54.415 54.000 -0.052 0.000 0.879 171 D CB -0.070 40.741 40.800 0.018 0.000 0.919 171 D HN 0.312 nan 8.370 nan 0.000 0.526 172 R N -1.220 119.098 120.500 -0.304 0.000 2.572 172 R HA 0.218 4.558 4.340 -0.001 0.000 0.370 172 R C -0.862 175.171 176.300 -0.445 0.000 1.005 172 R CA -0.384 55.536 56.100 -0.300 0.000 1.146 172 R CB 0.829 31.059 30.300 -0.115 0.000 1.390 172 R HN 0.029 nan 8.270 nan 0.000 0.553 173 F N 1.055 120.492 119.950 -0.855 0.000 2.553 173 F HA 0.458 4.985 4.527 -0.001 0.000 0.335 173 F C -1.531 173.822 175.800 -0.744 0.000 1.148 173 F CA -1.106 56.535 58.000 -0.599 0.000 0.963 173 F CB 0.885 39.709 39.000 -0.294 0.000 1.217 173 F HN -0.236 nan 8.300 nan 0.000 0.441 174 F N 6.096 125.809 119.950 -0.395 0.000 2.482 174 F HA 0.671 5.197 4.527 -0.001 0.000 0.331 174 F C -0.595 175.120 175.800 -0.143 0.000 1.115 174 F CA -1.307 56.638 58.000 -0.092 0.000 0.955 174 F CB 1.792 40.914 39.000 0.203 0.000 1.136 174 F HN 0.271 nan 8.300 nan 0.000 0.452 175 V N 4.901 124.903 119.914 0.146 0.000 2.656 175 V HA 0.733 4.852 4.120 -0.001 0.000 0.307 175 V C -0.938 175.278 176.094 0.204 0.000 1.051 175 V CA -0.544 61.849 62.300 0.156 0.000 0.893 175 V CB 1.945 33.831 31.823 0.106 0.000 0.999 175 V HN 0.853 nan 8.190 nan 0.000 0.426 176 R N 4.117 124.713 120.500 0.161 0.000 2.744 176 R HA 0.494 4.833 4.340 -0.001 0.000 0.279 176 R C -1.118 175.185 176.300 0.005 0.000 0.977 176 R CA -0.936 55.153 56.100 -0.019 0.000 0.906 176 R CB 2.473 32.573 30.300 -0.333 0.000 1.197 176 R HN 0.731 nan 8.270 nan 0.000 0.463 177 K N 0.928 121.321 120.400 -0.012 0.000 2.270 177 K HA 0.481 4.800 4.320 -0.001 0.000 0.276 177 K C -0.159 176.434 176.600 -0.013 0.000 1.023 177 K CA 0.349 56.637 56.287 0.002 0.000 0.955 177 K CB 0.856 33.358 32.500 0.003 0.000 0.975 177 K HN 0.802 nan 8.250 nan 0.000 0.471 178 G N 1.957 110.760 108.800 0.004 0.000 2.369 178 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.307 178 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.307 178 G C -1.748 173.163 174.900 0.018 0.000 1.327 178 G CA -0.860 44.247 45.100 0.012 0.000 0.963 178 G HN 0.680 nan 8.290 nan 0.000 0.590 179 E N -0.418 119.808 120.200 0.045 0.000 2.222 179 E HA 0.769 5.119 4.350 -0.001 0.000 0.272 179 E C 0.517 177.202 176.600 0.141 0.000 0.982 179 E CA -0.663 55.729 56.400 -0.014 0.000 0.842 179 E CB 1.476 31.170 29.700 -0.011 0.000 1.144 179 E HN 0.776 nan 8.360 nan 0.000 0.397 180 F N 0.197 120.237 119.950 0.151 0.000 2.797 180 F HA -0.398 4.128 4.527 -0.001 0.000 0.230 180 F C 1.125 177.008 175.800 0.139 0.000 1.480 180 F CA 1.603 59.689 58.000 0.144 0.000 1.923 180 F CB -0.949 38.180 39.000 0.215 0.000 0.481 180 F HN 0.505 nan 8.300 nan 0.000 0.259 181 L N 0.051 121.505 121.223 0.385 0.000 2.959 181 L HA 0.180 4.520 4.340 -0.001 0.000 0.259 181 L C 1.490 178.546 176.870 0.309 0.000 1.185 181 L CA -0.137 54.886 54.840 0.305 0.000 0.998 181 L CB 0.076 42.249 42.059 0.190 0.000 1.337 181 L HN 0.341 nan 8.230 nan 0.000 0.555 182 E N 0.877 121.249 120.200 0.287 0.000 2.097 182 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 182 E C -0.573 176.064 176.600 0.062 0.000 1.000 182 E CA 1.473 57.969 56.400 0.161 0.000 0.804 182 E CB -1.163 28.618 29.700 0.135 0.000 0.740 182 E HN 0.418 nan 8.360 nan 0.000 0.454 183 P HA -0.073 nan 4.420 nan 0.000 0.230 183 P C 0.290 177.352 177.300 -0.397 0.000 1.158 183 P CA 0.867 63.839 63.100 -0.215 0.000 0.769 183 P CB -0.050 31.472 31.700 -0.296 0.000 0.807 184 F N -1.309 118.640 119.950 -0.002 0.000 2.881 184 F HA 0.301 4.828 4.527 -0.001 0.000 0.343 184 F C 1.489 177.270 175.800 -0.033 0.000 1.233 184 F CA -0.426 57.526 58.000 -0.081 0.000 1.262 184 F CB -0.034 38.880 39.000 -0.143 0.000 0.980 184 F HN -0.292 nan 8.300 nan 0.000 0.506 185 K N 0.824 121.297 120.400 0.122 0.000 2.074 185 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 185 K C 2.172 178.840 176.600 0.113 0.000 1.048 185 K CA 1.874 58.230 56.287 0.115 0.000 0.926 185 K CB -0.077 32.447 32.500 0.041 0.000 0.713 185 K HN 0.376 nan 8.250 nan 0.000 0.444 186 E N 0.792 121.023 120.200 0.052 0.000 2.409 186 E HA -0.185 4.165 4.350 -0.001 0.000 0.198 186 E C 0.894 177.494 176.600 0.001 0.000 1.024 186 E CA 1.099 57.512 56.400 0.023 0.000 0.861 186 E CB 0.168 29.861 29.700 -0.012 0.000 0.788 186 E HN 0.151 nan 8.360 nan 0.000 0.521 187 K N -0.201 120.184 120.400 -0.024 0.000 2.360 187 K HA 0.098 4.418 4.320 -0.001 0.000 0.196 187 K C 1.505 178.075 176.600 -0.049 0.000 1.049 187 K CA -0.214 55.977 56.287 -0.160 0.000 1.049 187 K CB -0.344 31.780 32.500 -0.627 0.000 0.881 187 K HN 0.062 nan 8.250 nan 0.000 0.542 188 F N 3.028 122.957 119.950 -0.036 0.000 2.043 188 F HA -0.332 4.194 4.527 -0.001 0.000 0.297 188 F C 2.163 177.976 175.800 0.022 0.000 1.118 188 F CA 2.024 60.035 58.000 0.017 0.000 1.202 188 F CB -0.477 38.570 39.000 0.078 0.000 0.965 188 F HN 0.067 nan 8.300 nan 0.000 0.482 189 A N -0.360 122.406 122.820 -0.089 0.000 1.948 189 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 189 A C 2.308 179.783 177.584 -0.181 0.000 1.177 189 A CA 2.452 54.392 52.037 -0.163 0.000 0.636 189 A CB -1.478 17.519 19.000 -0.005 0.000 0.815 189 A HN 0.570 nan 8.150 nan 0.000 0.449 190 S N -0.794 114.842 115.700 -0.108 0.000 2.515 190 S HA 0.149 4.619 4.470 -0.001 0.000 0.231 190 S C 0.613 175.185 174.600 -0.046 0.000 0.987 190 S CA -0.021 58.148 58.200 -0.052 0.000 0.936 190 S CB -0.610 62.596 63.200 0.010 0.000 0.766 190 S HN 0.403 nan 8.310 nan 0.000 0.528 191 I N 2.291 122.786 120.570 -0.124 0.000 2.396 191 I HA 0.161 4.331 4.170 -0.001 0.000 0.289 191 I C 1.144 177.192 176.117 -0.115 0.000 1.056 191 I CA -0.119 61.135 61.300 -0.076 0.000 1.365 191 I CB 0.997 38.948 38.000 -0.080 0.000 1.407 191 I HN 0.260 nan 8.210 nan 0.000 0.509 192 E N 5.282 125.452 120.200 -0.050 0.000 2.250 192 E HA 0.100 4.450 4.350 -0.001 0.000 0.192 192 E C 0.339 176.915 176.600 -0.039 0.000 0.986 192 E CA 0.614 56.983 56.400 -0.052 0.000 0.849 192 E CB 0.604 30.288 29.700 -0.026 0.000 0.797 192 E HN 0.554 nan 8.360 nan 0.000 0.482 193 M N 1.176 120.767 119.600 -0.014 0.000 2.324 193 M HA 0.371 4.850 4.480 -0.001 0.000 0.288 193 M C -1.967 174.346 176.300 0.023 0.000 1.097 193 M CA -0.379 54.925 55.300 0.007 0.000 0.928 193 M CB 1.873 34.483 32.600 0.016 0.000 1.648 193 M HN -0.152 nan 8.290 nan 0.000 0.460 194 I N 6.113 126.708 120.570 0.041 0.000 2.355 194 I HA 0.398 4.567 4.170 -0.001 0.000 0.288 194 I C -0.969 175.159 176.117 0.019 0.000 0.999 194 I CA -0.584 60.738 61.300 0.036 0.000 1.163 194 I CB 1.400 39.445 38.000 0.074 0.000 1.316 194 I HN 0.642 nan 8.210 nan 0.000 0.454 195 L N 4.950 126.180 121.223 0.012 0.000 2.332 195 L HA 0.750 5.089 4.340 -0.001 0.000 0.269 195 L C 0.026 176.893 176.870 -0.004 0.000 1.016 195 L CA -0.590 54.262 54.840 0.020 0.000 0.809 195 L CB 1.926 44.005 42.059 0.034 0.000 1.280 195 L HN 0.591 nan 8.230 nan 0.000 0.447 196 S N 0.983 116.688 115.700 0.008 0.000 2.675 196 S HA 0.247 4.716 4.470 -0.001 0.000 0.297 196 S C -1.812 172.771 174.600 -0.029 0.000 1.035 196 S CA -0.792 57.378 58.200 -0.050 0.000 0.852 196 S CB 1.177 64.313 63.200 -0.107 0.000 1.051 196 S HN 0.677 nan 8.310 nan 0.000 0.451 197 N N 3.786 122.419 118.700 -0.111 0.000 2.804 197 N HA 0.488 5.227 4.740 -0.001 0.000 0.251 197 N C -2.498 172.819 175.510 -0.322 0.000 1.250 197 N CA -1.583 51.424 53.050 -0.071 0.000 0.820 197 N CB 1.372 39.842 38.487 -0.027 0.000 1.156 197 N HN 0.476 nan 8.380 nan 0.000 0.512 198 P HA 0.408 nan 4.420 nan 0.000 0.279 198 P C -2.861 174.060 177.300 -0.631 0.000 1.276 198 P CA -1.326 61.250 63.100 -0.874 0.000 0.801 198 P CB 0.298 30.889 31.700 -1.848 0.000 1.127 199 P HA 0.101 nan 4.420 nan 0.000 0.276 199 P C -0.852 176.304 177.300 -0.240 0.000 1.253 199 P CA 0.165 62.980 63.100 -0.475 0.000 0.766 199 P CB -0.242 31.262 31.700 -0.326 0.000 0.845 200 Y N 0.968 121.208 120.300 -0.100 0.000 2.742 200 Y HA 0.435 4.984 4.550 -0.001 0.000 0.248 200 Y C -0.561 175.396 175.900 0.095 0.000 1.132 200 Y CA -1.363 56.783 58.100 0.076 0.000 1.142 200 Y CB -0.546 38.048 38.460 0.224 0.000 1.222 200 Y HN -0.111 nan 8.280 nan 0.000 0.575 201 V N 2.292 122.251 119.914 0.076 0.000 2.567 201 V HA 0.242 4.362 4.120 -0.001 0.000 0.289 201 V C 0.243 176.495 176.094 0.263 0.000 1.049 201 V CA -1.031 61.347 62.300 0.130 0.000 0.969 201 V CB 1.524 33.307 31.823 -0.067 0.000 0.995 201 V HN 0.263 nan 8.190 nan 0.000 0.471 202 K N 2.527 123.082 120.400 0.259 0.000 2.326 202 K HA 0.184 4.503 4.320 -0.001 0.000 0.275 202 K C 1.240 178.009 176.600 0.281 0.000 1.018 202 K CA -0.146 56.284 56.287 0.237 0.000 0.962 202 K CB 0.577 33.178 32.500 0.168 0.000 0.953 202 K HN 0.689 nan 8.250 nan 0.000 0.475 203 S N 1.011 116.804 115.700 0.156 0.000 2.387 203 S HA -0.185 4.284 4.470 -0.001 0.000 0.230 203 S C 1.773 176.316 174.600 -0.095 0.000 1.035 203 S CA 2.005 60.150 58.200 -0.092 0.000 1.014 203 S CB -0.197 62.932 63.200 -0.118 0.000 0.836 203 S HN 0.800 nan 8.310 nan 0.000 0.466 204 S N 1.214 116.928 115.700 0.022 0.000 2.603 204 S HA 0.448 4.918 4.470 -0.001 0.000 0.220 204 S C 0.693 175.354 174.600 0.102 0.000 0.967 204 S CA 0.107 58.330 58.200 0.038 0.000 0.920 204 S CB -0.312 62.912 63.200 0.041 0.000 0.773 204 S HN 0.494 nan 8.310 nan 0.000 0.529 205 A N 2.725 125.644 122.820 0.165 0.000 2.498 205 A HA 0.206 4.525 4.320 -0.001 0.000 0.239 205 A C 0.322 178.031 177.584 0.209 0.000 1.068 205 A CA -0.246 51.907 52.037 0.193 0.000 0.766 205 A CB -0.209 18.917 19.000 0.211 0.000 1.003 205 A HN 0.638 nan 8.150 nan 0.000 0.497 206 H N 3.140 122.272 119.070 0.104 0.000 2.690 206 H HA 0.338 4.894 4.556 -0.001 0.000 0.314 206 H C -0.858 174.526 175.328 0.094 0.000 1.069 206 H CA -0.146 55.955 56.048 0.088 0.000 1.436 206 H CB 0.383 30.181 29.762 0.060 0.000 1.462 206 H HN 0.532 nan 8.280 nan 0.000 0.511 207 L N 7.951 128.890 121.223 -0.474 0.000 2.290 207 L HA 0.272 4.612 4.340 -0.001 0.000 0.284 207 L C -2.041 174.546 176.870 -0.472 0.000 1.078 207 L CA -1.950 52.696 54.840 -0.323 0.000 0.815 207 L CB 1.145 43.118 42.059 -0.142 0.000 1.162 207 L HN 0.518 nan 8.230 nan 0.000 0.435 208 P HA 0.108 nan 4.420 nan 0.000 0.272 208 P C 0.351 177.639 177.300 -0.020 0.000 1.230 208 P CA -0.536 62.547 63.100 -0.027 0.000 0.788 208 P CB 0.708 32.425 31.700 0.029 0.000 0.949 209 K N 1.711 122.143 120.400 0.053 0.000 2.089 209 K HA -0.206 4.113 4.320 -0.001 0.000 0.210 209 K C 1.365 178.082 176.600 0.195 0.000 1.048 209 K CA 2.170 58.522 56.287 0.107 0.000 0.926 209 K CB -0.856 31.732 32.500 0.148 0.000 0.714 209 K HN 0.660 nan 8.250 nan 0.000 0.448 210 D N 0.256 120.740 120.400 0.140 0.000 2.149 210 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 210 D C 1.810 178.170 176.300 0.101 0.000 0.972 210 D CA 1.342 55.429 54.000 0.145 0.000 0.835 210 D CB -0.766 40.020 40.800 -0.022 0.000 0.966 210 D HN 0.139 nan 8.370 nan 0.000 0.476 211 V N -0.937 118.977 119.914 0.000 0.000 3.305 211 V HA -0.028 4.091 4.120 -0.001 0.000 0.269 211 V C 2.224 178.299 176.094 -0.032 0.000 1.157 211 V CA 0.548 62.819 62.300 -0.047 0.000 1.157 211 V CB -0.857 30.925 31.823 -0.070 0.000 0.772 211 V HN 0.045 nan 8.190 nan 0.000 0.498 212 L N -0.194 121.001 121.223 -0.046 0.000 2.201 212 L HA 0.151 4.490 4.340 -0.001 0.000 0.212 212 L C 1.896 178.607 176.870 -0.266 0.000 1.105 212 L CA 1.897 56.624 54.840 -0.188 0.000 0.775 212 L CB -0.643 41.230 42.059 -0.310 0.000 0.913 212 L HN 0.400 nan 8.230 nan 0.000 0.440 213 F N -0.789 119.174 119.950 0.022 0.000 2.765 213 F HA 0.184 4.711 4.527 -0.001 0.000 0.302 213 F C 1.181 177.065 175.800 0.140 0.000 1.111 213 F CA -0.305 57.755 58.000 0.100 0.000 1.359 213 F CB -0.120 38.944 39.000 0.106 0.000 1.097 213 F HN 0.063 nan 8.300 nan 0.000 0.577 214 E N 0.616 120.917 120.200 0.169 0.000 2.250 214 E HA 0.256 4.605 4.350 -0.001 0.000 0.265 214 E C -2.339 174.345 176.600 0.140 0.000 1.033 214 E CA -2.310 54.192 56.400 0.169 0.000 0.888 214 E CB 0.353 30.084 29.700 0.050 0.000 1.151 214 E HN -0.179 nan 8.360 nan 0.000 0.412 215 P HA -0.023 nan 4.420 nan 0.000 0.262 215 P C -2.036 175.284 177.300 0.033 0.000 1.199 215 P CA -0.791 62.365 63.100 0.094 0.000 0.763 215 P CB 0.184 31.937 31.700 0.088 0.000 0.790 216 P HA -0.155 nan 4.420 nan 0.000 0.220 216 P C 0.645 177.948 177.300 0.006 0.000 1.148 216 P CA 1.418 64.542 63.100 0.040 0.000 0.803 216 P CB 0.177 32.018 31.700 0.235 0.000 0.782 217 E N 0.504 120.719 120.200 0.024 0.000 2.409 217 E HA -0.016 4.333 4.350 -0.001 0.000 0.198 217 E C 1.968 178.503 176.600 -0.109 0.000 1.024 217 E CA 1.054 57.453 56.400 -0.002 0.000 0.861 217 E CB -0.926 28.775 29.700 0.002 0.000 0.788 217 E HN 0.278 nan 8.360 nan 0.000 0.521 218 A N -0.117 122.605 122.820 -0.163 0.000 2.195 218 A HA 0.207 4.527 4.320 -0.001 0.000 0.210 218 A C 1.693 178.992 177.584 -0.474 0.000 1.165 218 A CA 0.277 52.124 52.037 -0.316 0.000 0.806 218 A CB 0.003 18.864 19.000 -0.231 0.000 0.847 218 A HN 0.194 nan 8.150 nan 0.000 0.482 219 L N -2.185 118.774 121.223 -0.440 0.000 2.453 219 L HA 0.316 4.656 4.340 -0.001 0.000 0.190 219 L C -0.076 176.473 176.870 -0.535 0.000 1.093 219 L CA -0.168 54.305 54.840 -0.612 0.000 0.834 219 L CB -0.361 41.170 42.059 -0.879 0.000 1.090 219 L HN 0.215 nan 8.230 nan 0.000 0.489 220 F N 0.828 120.734 119.950 -0.072 0.000 2.495 220 F HA 0.362 4.888 4.527 -0.001 0.000 0.365 220 F C 1.164 176.967 175.800 0.004 0.000 1.090 220 F CA -0.625 57.362 58.000 -0.022 0.000 1.235 220 F CB 0.436 39.436 39.000 0.000 0.000 1.119 220 F HN -0.102 nan 8.300 nan 0.000 0.562 221 G N 1.567 110.513 108.800 0.245 0.000 4.222 221 G HA2 0.493 4.453 3.960 -0.001 0.000 0.301 221 G HA3 0.493 4.453 3.960 -0.001 0.000 0.301 221 G C 0.464 175.495 174.900 0.217 0.000 1.171 221 G CA -0.000 45.228 45.100 0.213 0.000 0.937 221 G HN 1.154 nan 8.290 nan 0.000 0.557 222 G N 0.425 109.341 108.800 0.194 0.000 2.725 222 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.220 222 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.220 222 G C 0.754 175.727 174.900 0.123 0.000 1.357 222 G CA 0.011 45.193 45.100 0.137 0.000 0.866 222 G HN 0.116 nan 8.290 nan 0.000 0.548 223 E N -0.147 120.106 120.200 0.089 0.000 2.070 223 E HA -0.142 4.208 4.350 -0.001 0.000 0.197 223 E C 1.987 178.648 176.600 0.100 0.000 1.004 223 E CA 1.808 58.253 56.400 0.076 0.000 0.805 223 E CB -0.189 29.545 29.700 0.058 0.000 0.744 223 E HN 0.557 nan 8.360 nan 0.000 0.451 224 D N -0.983 119.489 120.400 0.120 0.000 2.103 224 D HA -0.060 4.580 4.640 -0.001 0.000 0.199 224 D C 1.302 177.709 176.300 0.178 0.000 0.978 224 D CA 1.612 55.693 54.000 0.135 0.000 0.829 224 D CB 0.257 41.145 40.800 0.147 0.000 0.981 224 D HN 0.364 nan 8.370 nan 0.000 0.464 225 G N 0.340 109.271 108.800 0.218 0.000 2.144 225 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 225 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 225 G C 0.732 175.852 174.900 0.368 0.000 0.988 225 G CA 0.295 45.560 45.100 0.275 0.000 0.659 225 G HN 0.354 nan 8.290 nan 0.000 0.522 226 L N -0.186 121.248 121.223 0.352 0.000 2.906 226 L HA 0.284 4.624 4.340 -0.001 0.000 0.255 226 L C 1.603 178.737 176.870 0.439 0.000 1.166 226 L CA -0.158 54.988 54.840 0.509 0.000 0.977 226 L CB 0.306 42.590 42.059 0.374 0.000 1.313 226 L HN -0.065 nan 8.230 nan 0.000 0.549 227 D N 0.859 121.449 120.400 0.316 0.000 2.149 227 D HA -0.238 4.402 4.640 -0.001 0.000 0.198 227 D C 1.797 178.284 176.300 0.312 0.000 0.990 227 D CA 1.465 55.627 54.000 0.270 0.000 0.839 227 D CB 0.009 40.940 40.800 0.219 0.000 0.948 227 D HN 0.298 nan 8.370 nan 0.000 0.460 228 F N 0.280 120.312 119.950 0.137 0.000 2.102 228 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 228 F C 1.976 177.904 175.800 0.212 0.000 1.105 228 F CA 1.342 59.422 58.000 0.132 0.000 1.239 228 F CB -0.381 38.517 39.000 -0.171 0.000 0.991 228 F HN -0.066 nan 8.300 nan 0.000 0.474 229 Y N 0.324 120.971 120.300 0.579 0.000 2.145 229 Y HA -0.165 4.385 4.550 -0.001 0.000 0.286 229 Y C 2.746 178.936 175.900 0.484 0.000 1.145 229 Y CA 1.712 60.165 58.100 0.588 0.000 1.148 229 Y CB -1.079 37.730 38.460 0.581 0.000 0.981 229 Y HN -0.060 nan 8.280 nan 0.000 0.507 230 R N 0.201 120.988 120.500 0.478 0.000 2.080 230 R HA -0.246 4.094 4.340 -0.001 0.000 0.236 230 R C 2.296 178.689 176.300 0.156 0.000 1.137 230 R CA 1.996 58.273 56.100 0.295 0.000 0.943 230 R CB -0.374 30.055 30.300 0.214 0.000 0.846 230 R HN 0.463 nan 8.270 nan 0.000 0.431 231 E N -0.221 120.019 120.200 0.066 0.000 2.110 231 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 231 E C 1.751 178.121 176.600 -0.383 0.000 0.988 231 E CA 1.163 57.474 56.400 -0.149 0.000 0.804 231 E CB -0.191 29.431 29.700 -0.131 0.000 0.745 231 E HN 0.273 nan 8.360 nan 0.000 0.458 232 F N 0.174 119.805 119.950 -0.531 0.000 2.060 232 F HA -0.126 4.401 4.527 -0.001 0.000 0.295 232 F C 1.610 177.252 175.800 -0.264 0.000 1.120 232 F CA 1.506 59.152 58.000 -0.590 0.000 1.205 232 F CB -0.453 38.123 39.000 -0.707 0.000 0.986 232 F HN 0.022 nan 8.300 nan 0.000 0.470 233 F N 0.729 120.645 119.950 -0.057 0.000 2.365 233 F HA 0.063 4.589 4.527 -0.001 0.000 0.300 233 F C 2.583 178.290 175.800 -0.155 0.000 1.090 233 F CA 1.155 59.094 58.000 -0.101 0.000 1.408 233 F CB -1.235 37.855 39.000 0.151 0.000 1.060 233 F HN 0.108 nan 8.300 nan 0.000 0.534 234 G N -0.591 108.203 108.800 -0.010 0.000 2.430 234 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.216 234 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.216 234 G C 1.856 176.625 174.900 -0.218 0.000 1.146 234 G CA 0.083 45.137 45.100 -0.077 0.000 0.793 234 G HN 0.214 nan 8.290 nan 0.000 0.537 235 R N -1.282 118.986 120.500 -0.388 0.000 2.223 235 R HA 0.187 4.527 4.340 -0.001 0.000 0.198 235 R C -0.207 175.612 176.300 -0.802 0.000 0.984 235 R CA 0.088 55.825 56.100 -0.605 0.000 1.018 235 R CB 0.204 30.019 30.300 -0.808 0.000 0.945 235 R HN 0.383 nan 8.270 nan 0.000 0.479 236 Y N 0.122 120.075 120.300 -0.579 0.000 2.487 236 Y HA 0.206 4.756 4.550 -0.001 0.000 0.337 236 Y C -0.183 175.552 175.900 -0.275 0.000 1.076 236 Y CA -1.466 56.306 58.100 -0.547 0.000 1.115 236 Y CB 1.231 39.213 38.460 -0.798 0.000 1.235 236 Y HN -0.182 nan 8.280 nan 0.000 0.468 237 D N 0.470 120.921 120.400 0.085 0.000 2.396 237 D HA 0.129 4.768 4.640 -0.001 0.000 0.225 237 D C 0.539 177.005 176.300 0.276 0.000 1.121 237 D CA -0.379 53.713 54.000 0.154 0.000 0.853 237 D CB 0.834 41.720 40.800 0.143 0.000 1.043 237 D HN 0.630 nan 8.370 nan 0.000 0.500 238 T N 0.124 114.800 114.554 0.204 0.000 3.215 238 T HA 0.066 4.416 4.350 -0.001 0.000 0.254 238 T C 0.723 175.498 174.700 0.125 0.000 1.149 238 T CA -0.496 61.728 62.100 0.207 0.000 1.042 238 T CB -0.311 68.716 68.868 0.264 0.000 0.966 238 T HN 0.165 nan 8.240 nan 0.000 0.534 239 S N 1.504 117.267 115.700 0.104 0.000 2.575 239 S HA 0.403 4.872 4.470 -0.001 0.000 0.295 239 S C 1.660 176.269 174.600 0.015 0.000 1.267 239 S CA 0.517 58.749 58.200 0.054 0.000 1.074 239 S CB -0.115 63.116 63.200 0.052 0.000 0.829 239 S HN 0.942 nan 8.310 nan 0.000 0.497 240 G N 3.044 111.842 108.800 -0.004 0.000 2.184 240 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 240 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 240 G C -0.006 174.861 174.900 -0.055 0.000 0.975 240 G CA 0.647 45.726 45.100 -0.034 0.000 0.642 240 G HN 0.612 nan 8.290 nan 0.000 0.536 241 K N -0.622 119.757 120.400 -0.034 0.000 2.280 241 K HA 0.828 5.148 4.320 -0.001 0.000 0.234 241 K C -0.179 176.409 176.600 -0.019 0.000 1.028 241 K CA -0.995 55.269 56.287 -0.038 0.000 0.882 241 K CB 1.709 34.196 32.500 -0.023 0.000 1.194 241 K HN 0.133 nan 8.250 nan 0.000 0.458 242 I N 1.477 122.038 120.570 -0.016 0.000 2.465 242 I HA 0.284 4.454 4.170 -0.001 0.000 0.291 242 I C -1.046 175.110 176.117 0.064 0.000 1.014 242 I CA -1.124 60.175 61.300 -0.002 0.000 1.093 242 I CB 2.049 40.017 38.000 -0.053 0.000 1.267 242 I HN 0.154 nan 8.210 nan 0.000 0.431 243 V N 6.908 126.891 119.914 0.115 0.000 2.444 243 V HA 0.416 4.535 4.120 -0.001 0.000 0.294 243 V C -0.697 175.483 176.094 0.143 0.000 1.022 243 V CA -0.620 61.779 62.300 0.164 0.000 0.850 243 V CB 2.076 34.091 31.823 0.321 0.000 0.992 243 V HN 0.418 nan 8.190 nan 0.000 0.426 244 L N 6.853 128.142 121.223 0.111 0.000 2.342 244 L HA 0.775 5.114 4.340 -0.001 0.000 0.276 244 L C -0.652 176.304 176.870 0.144 0.000 0.997 244 L CA -0.013 54.892 54.840 0.107 0.000 0.838 244 L CB 1.324 43.414 42.059 0.052 0.000 1.224 244 L HN 0.678 nan 8.230 nan 0.000 0.416 245 M N 3.226 122.959 119.600 0.223 0.000 2.518 245 M HA 0.444 4.924 4.480 -0.001 0.000 0.300 245 M C -0.613 175.901 176.300 0.357 0.000 1.175 245 M CA -0.617 54.849 55.300 0.278 0.000 0.890 245 M CB 2.571 35.397 32.600 0.376 0.000 1.710 245 M HN 0.573 nan 8.290 nan 0.000 0.453 246 E N 3.162 123.578 120.200 0.360 0.000 2.366 246 E HA 0.584 4.934 4.350 -0.001 0.000 0.266 246 E C -1.335 175.353 176.600 0.147 0.000 1.051 246 E CA -0.368 56.236 56.400 0.340 0.000 0.884 246 E CB 1.036 30.970 29.700 0.391 0.000 1.006 246 E HN 0.613 nan 8.360 nan 0.000 0.417 247 I N -0.590 119.842 120.570 -0.229 0.000 3.264 247 I HA 0.676 4.846 4.170 -0.001 0.000 0.315 247 I C 0.062 175.557 176.117 -1.037 0.000 1.154 247 I CA -1.395 59.537 61.300 -0.614 0.000 0.962 247 I CB 1.755 39.580 38.000 -0.292 0.000 1.265 247 I HN 0.525 nan 8.210 nan 0.000 0.463 248 G N 0.874 109.113 108.800 -0.936 0.000 2.395 248 G HA2 0.297 4.256 3.960 -0.001 0.000 0.283 248 G HA3 0.297 4.256 3.960 -0.001 0.000 0.283 248 G C 0.221 175.005 174.900 -0.194 0.000 1.178 248 G CA -0.296 44.532 45.100 -0.454 0.000 0.837 248 G HN 0.914 nan 8.290 nan 0.000 0.518 249 E N 0.870 121.022 120.200 -0.079 0.000 2.172 249 E HA -0.198 4.151 4.350 -0.001 0.000 0.213 249 E C 0.587 177.179 176.600 -0.012 0.000 1.051 249 E CA 1.810 58.199 56.400 -0.019 0.000 0.860 249 E CB 0.152 29.858 29.700 0.010 0.000 0.755 249 E HN 0.497 nan 8.360 nan 0.000 0.462 250 D N -0.426 119.954 120.400 -0.032 0.000 2.587 250 D HA 0.044 4.684 4.640 -0.001 0.000 0.233 250 D C 0.361 176.598 176.300 -0.104 0.000 1.213 250 D CA 0.170 54.139 54.000 -0.052 0.000 0.827 250 D CB 0.555 41.345 40.800 -0.016 0.000 1.006 250 D HN 0.274 nan 8.370 nan 0.000 0.490 251 Q N -0.248 119.451 119.800 -0.167 0.000 2.247 251 Q HA 0.092 4.431 4.340 -0.001 0.000 0.211 251 Q C 1.989 177.780 176.000 -0.349 0.000 0.861 251 Q CA -0.047 55.635 55.803 -0.201 0.000 0.949 251 Q CB 1.166 29.798 28.738 -0.176 0.000 1.115 251 Q HN 0.037 nan 8.270 nan 0.000 0.507 252 V N 1.124 120.725 119.914 -0.521 0.000 2.231 252 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 252 V C 2.082 177.742 176.094 -0.724 0.000 1.054 252 V CA 2.292 64.005 62.300 -0.979 0.000 1.015 252 V CB -0.343 30.764 31.823 -1.194 0.000 0.638 252 V HN 0.302 nan 8.190 nan 0.000 0.444 253 E N -0.135 119.794 120.200 -0.452 0.000 2.058 253 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 253 E C 2.287 178.764 176.600 -0.204 0.000 0.997 253 E CA 1.273 57.501 56.400 -0.287 0.000 0.801 253 E CB -0.275 29.310 29.700 -0.191 0.000 0.746 253 E HN 0.482 nan 8.360 nan 0.000 0.450 254 E N -0.202 119.893 120.200 -0.174 0.000 2.106 254 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 254 E C 2.233 178.775 176.600 -0.095 0.000 0.984 254 E CA 0.469 56.808 56.400 -0.101 0.000 0.806 254 E CB -0.168 29.496 29.700 -0.060 0.000 0.750 254 E HN 0.325 nan 8.360 nan 0.000 0.458 255 L N 0.507 121.636 121.223 -0.158 0.000 2.093 255 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 255 L C 2.344 179.196 176.870 -0.030 0.000 1.085 255 L CA 1.102 55.880 54.840 -0.102 0.000 0.755 255 L CB -0.253 41.738 42.059 -0.113 0.000 0.904 255 L HN 0.015 nan 8.230 nan 0.000 0.435 256 K N 0.144 120.513 120.400 -0.052 0.000 2.281 256 K HA -0.175 4.144 4.320 -0.001 0.000 0.203 256 K C 1.731 178.318 176.600 -0.022 0.000 1.046 256 K CA 1.080 57.375 56.287 0.013 0.000 0.938 256 K CB 0.006 32.487 32.500 -0.032 0.000 0.737 256 K HN 0.325 nan 8.250 nan 0.000 0.458 257 K N -0.073 120.305 120.400 -0.038 0.000 2.393 257 K HA 0.109 4.429 4.320 -0.001 0.000 0.193 257 K C 1.573 178.163 176.600 -0.017 0.000 1.026 257 K CA 0.389 56.661 56.287 -0.025 0.000 1.064 257 K CB 0.408 32.895 32.500 -0.022 0.000 0.833 257 K HN 0.136 nan 8.250 nan 0.000 0.521 258 I N -0.027 120.526 120.570 -0.028 0.000 2.927 258 I HA -0.011 4.158 4.170 -0.001 0.000 0.268 258 I C 0.421 176.476 176.117 -0.104 0.000 1.153 258 I CA 0.256 61.547 61.300 -0.014 0.000 1.459 258 I CB 0.999 39.027 38.000 0.047 0.000 1.149 258 I HN -0.180 nan 8.210 nan 0.000 0.443 259 V N 1.168 120.958 119.914 -0.207 0.000 2.612 259 V HA 0.395 4.515 4.120 -0.001 0.000 0.301 259 V C -0.156 175.840 176.094 -0.164 0.000 1.059 259 V CA -0.562 61.551 62.300 -0.311 0.000 0.886 259 V CB 1.927 33.229 31.823 -0.869 0.000 1.007 259 V HN 0.287 nan 8.190 nan 0.000 0.426 260 S N 3.933 119.576 115.700 -0.095 0.000 2.669 260 S HA 0.478 4.947 4.470 -0.001 0.000 0.270 260 S C 0.180 174.751 174.600 -0.048 0.000 1.225 260 S CA 0.163 58.335 58.200 -0.048 0.000 0.991 260 S CB 1.114 64.299 63.200 -0.025 0.000 0.987 260 S HN 0.953 nan 8.310 nan 0.000 0.552 261 D N -0.553 119.831 120.400 -0.026 0.000 2.983 261 D HA -0.123 4.517 4.640 -0.001 0.000 0.225 261 D C -0.537 175.727 176.300 -0.061 0.000 1.174 261 D CA 1.325 55.309 54.000 -0.026 0.000 0.831 261 D CB -1.933 38.857 40.800 -0.017 0.000 1.104 261 D HN 0.640 nan 8.370 nan 0.000 0.421 262 T N 0.030 114.524 114.554 -0.100 0.000 2.909 262 T HA 0.504 4.854 4.350 -0.001 0.000 0.286 262 T C 0.618 175.117 174.700 -0.335 0.000 1.002 262 T CA -0.564 61.383 62.100 -0.254 0.000 1.074 262 T CB 2.565 71.197 68.868 -0.394 0.000 0.984 262 T HN -0.144 nan 8.240 nan 0.000 0.495 263 V N 2.776 122.428 119.914 -0.437 0.000 2.667 263 V HA 0.581 4.700 4.120 -0.001 0.000 0.308 263 V C -0.959 174.793 176.094 -0.571 0.000 1.048 263 V CA -0.837 61.282 62.300 -0.301 0.000 0.928 263 V CB 1.295 33.058 31.823 -0.100 0.000 1.004 263 V HN 0.756 nan 8.190 nan 0.000 0.444 264 F N 3.952 123.933 119.950 0.051 0.000 2.477 264 F HA 0.671 5.197 4.527 -0.001 0.000 0.335 264 F C -0.133 175.835 175.800 0.281 0.000 1.130 264 F CA -0.469 57.589 58.000 0.097 0.000 0.948 264 F CB 1.451 40.370 39.000 -0.135 0.000 1.154 264 F HN 0.154 nan 8.300 nan 0.000 0.439 265 L N 4.678 126.164 121.223 0.438 0.000 2.330 265 L HA 0.608 4.947 4.340 -0.001 0.000 0.271 265 L C -0.345 176.742 176.870 0.361 0.000 1.013 265 L CA -1.109 53.962 54.840 0.385 0.000 0.816 265 L CB 1.701 43.966 42.059 0.343 0.000 1.287 265 L HN 0.488 nan 8.230 nan 0.000 0.435 266 K N -0.004 120.489 120.400 0.156 0.000 2.238 266 K HA 0.475 4.795 4.320 -0.001 0.000 0.239 266 K C -0.884 175.754 176.600 0.063 0.000 0.987 266 K CA -0.892 55.374 56.287 -0.034 0.000 0.857 266 K CB 1.403 33.715 32.500 -0.315 0.000 1.154 266 K HN 0.317 nan 8.250 nan 0.000 0.439 267 D N 0.820 121.197 120.400 -0.037 0.000 2.174 267 D HA -0.084 4.555 4.640 -0.001 0.000 0.245 267 D C 1.105 177.439 176.300 0.056 0.000 1.301 267 D CA 0.569 54.597 54.000 0.047 0.000 0.959 267 D CB 0.338 41.122 40.800 -0.026 0.000 1.231 267 D HN 0.639 nan 8.370 nan 0.000 0.535 268 S N -1.589 114.143 115.700 0.054 0.000 2.556 268 S HA 0.231 4.700 4.470 -0.001 0.000 0.216 268 S C 1.125 175.728 174.600 0.005 0.000 0.970 268 S CA 0.124 58.342 58.200 0.030 0.000 0.912 268 S CB 0.440 63.659 63.200 0.033 0.000 0.790 268 S HN 0.453 nan 8.310 nan 0.000 0.504 269 A N 0.788 123.606 122.820 -0.003 0.000 2.387 269 A HA 0.667 4.987 4.320 -0.001 0.000 0.234 269 A C 1.631 179.189 177.584 -0.043 0.000 1.253 269 A CA 0.153 52.179 52.037 -0.017 0.000 0.894 269 A CB -0.952 18.042 19.000 -0.010 0.000 0.963 269 A HN 1.335 nan 8.150 nan 0.000 0.508 270 G N -0.156 108.607 108.800 -0.062 0.000 2.168 270 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.263 270 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.263 270 G C 0.191 174.985 174.900 -0.176 0.000 0.977 270 G CA 0.857 45.892 45.100 -0.109 0.000 0.659 270 G HN 0.582 nan 8.290 nan 0.000 0.533 271 K N -0.545 119.761 120.400 -0.156 0.000 2.123 271 K HA 0.495 4.815 4.320 -0.001 0.000 0.259 271 K C -0.323 176.143 176.600 -0.223 0.000 0.960 271 K CA -1.010 55.173 56.287 -0.173 0.000 0.872 271 K CB 1.104 33.552 32.500 -0.087 0.000 1.079 271 K HN 0.076 nan 8.250 nan 0.000 0.440 272 Y N 1.408 121.651 120.300 -0.094 0.000 2.632 272 Y HA -0.054 4.496 4.550 -0.001 0.000 0.329 272 Y C 1.411 177.173 175.900 -0.230 0.000 1.174 272 Y CA 0.621 58.654 58.100 -0.111 0.000 1.469 272 Y CB 0.541 38.941 38.460 -0.100 0.000 1.242 272 Y HN 0.601 nan 8.280 nan 0.000 0.540 273 R N 1.221 121.581 120.500 -0.233 0.000 2.582 273 R HA 0.334 4.674 4.340 -0.001 0.000 0.285 273 R C -1.595 174.183 176.300 -0.871 0.000 0.940 273 R CA 0.075 55.752 56.100 -0.704 0.000 1.072 273 R CB 0.613 30.205 30.300 -1.180 0.000 1.527 273 R HN 0.443 nan 8.270 nan 0.000 0.538 274 F N 1.108 121.157 119.950 0.164 0.000 2.581 274 F HA 0.391 4.918 4.527 -0.001 0.000 0.311 274 F C -0.963 174.907 175.800 0.115 0.000 1.113 274 F CA -1.638 56.439 58.000 0.129 0.000 0.935 274 F CB 1.633 40.692 39.000 0.099 0.000 1.232 274 F HN -0.235 nan 8.300 nan 0.000 0.445 275 L N 2.736 124.093 121.223 0.223 0.000 2.307 275 L HA 0.912 5.251 4.340 -0.001 0.000 0.284 275 L C -1.457 175.387 176.870 -0.044 0.000 1.023 275 L CA -0.878 53.902 54.840 -0.100 0.000 0.810 275 L CB 1.561 43.572 42.059 -0.081 0.000 1.231 275 L HN 0.587 nan 8.230 nan 0.000 0.423 276 L N 5.003 126.117 121.223 -0.181 0.000 2.372 276 L HA 0.694 5.033 4.340 -0.001 0.000 0.274 276 L C -1.603 175.211 176.870 -0.094 0.000 0.988 276 L CA -0.555 54.246 54.840 -0.064 0.000 0.833 276 L CB 1.657 43.699 42.059 -0.028 0.000 1.236 276 L HN 0.816 nan 8.230 nan 0.000 0.410 277 L N 5.584 126.806 121.223 -0.002 0.000 2.319 277 L HA 0.591 4.930 4.340 -0.001 0.000 0.281 277 L C -1.062 175.823 176.870 0.025 0.000 1.005 277 L CA 0.025 54.873 54.840 0.013 0.000 0.828 277 L CB 1.206 43.330 42.059 0.107 0.000 1.227 277 L HN 0.704 nan 8.230 nan 0.000 0.415 278 N N 4.863 123.558 118.700 -0.008 0.000 2.558 278 N HA 0.345 5.084 4.740 -0.001 0.000 0.242 278 N C -0.393 175.095 175.510 -0.036 0.000 0.979 278 N CA -0.226 52.802 53.050 -0.037 0.000 0.931 278 N CB 0.802 39.261 38.487 -0.047 0.000 1.122 278 N HN 0.689 nan 8.380 nan 0.000 0.508 279 R N 2.044 122.527 120.500 -0.029 0.000 2.696 279 R HA 0.183 4.522 4.340 -0.001 0.000 0.355 279 R C 0.280 176.551 176.300 -0.049 0.000 1.138 279 R CA -0.224 55.865 56.100 -0.019 0.000 1.059 279 R CB 0.648 30.960 30.300 0.020 0.000 1.380 279 R HN 0.249 nan 8.270 nan 0.000 0.578 280 R N 2.153 122.589 120.500 -0.107 0.000 3.235 280 R HA 0.084 4.424 4.340 -0.001 0.000 0.232 280 R C -0.104 176.132 176.300 -0.106 0.000 1.475 280 R CA -0.029 55.984 56.100 -0.145 0.000 1.405 280 R CB 0.146 30.266 30.300 -0.300 0.000 1.266 280 R HN 0.143 nan 8.270 nan 0.000 0.650 281 S N 0.000 115.668 115.700 -0.053 0.000 2.498 281 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 281 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 281 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517