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 1fqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 I N -0.733 119.816 120.570 -0.035 0.000 7.141 2 I HA 0.369 4.540 4.170 0.001 0.000 0.126 2 I C 0.431 176.526 176.117 -0.037 0.000 1.833 2 I CA 2.721 63.999 61.300 -0.037 0.000 2.047 2 I CB -2.755 35.215 38.000 -0.049 0.000 3.597 2 I HN 2.481 nan 8.210 nan 0.000 0.172 3 E N -0.374 119.811 120.200 -0.025 0.000 2.384 3 E HA 0.705 5.056 4.350 0.001 0.000 0.274 3 E C 1.207 177.800 176.600 -0.011 0.000 1.095 3 E CA 2.401 58.788 56.400 -0.020 0.000 1.979 3 E CB -0.949 28.738 29.700 -0.023 0.000 2.946 3 E HN 3.024 nan 8.360 nan 0.000 1.059 4 E N -1.221 118.975 120.200 -0.008 0.000 3.681 4 E HA 0.065 4.416 4.350 0.001 0.000 0.213 4 E C 1.751 178.352 176.600 0.001 0.000 1.115 4 E CA 1.551 57.949 56.400 -0.004 0.000 2.194 4 E CB -2.148 27.549 29.700 -0.006 0.000 1.744 4 E HN 2.035 nan 8.360 nan 0.000 0.420 5 G N 1.492 110.292 108.800 0.000 0.000 4.184 5 G HA2 0.608 4.569 3.960 0.001 0.000 0.282 5 G HA3 0.608 4.569 3.960 0.001 0.000 0.282 5 G C -0.367 174.534 174.900 0.002 0.000 1.223 5 G CA 1.268 46.370 45.100 0.003 0.000 0.773 5 G HN 1.016 nan 8.290 nan 0.000 0.519 6 K N 0.039 120.443 120.400 0.007 0.000 2.607 6 K HA 0.636 4.957 4.320 0.001 0.000 0.287 6 K C -2.264 174.342 176.600 0.008 0.000 0.996 6 K CA -1.021 55.269 56.287 0.006 0.000 0.876 6 K CB 1.697 34.196 32.500 -0.003 0.000 1.496 6 K HN 0.059 nan 8.250 nan 0.000 0.415 7 L N 2.650 123.870 121.223 -0.004 0.000 2.316 7 L HA 0.447 4.788 4.340 0.001 0.000 0.280 7 L C -1.228 175.613 176.870 -0.048 0.000 1.006 7 L CA -0.661 54.158 54.840 -0.035 0.000 0.836 7 L CB 1.495 43.493 42.059 -0.102 0.000 1.221 7 L HN 0.553 nan 8.230 nan 0.000 0.418 8 V N 6.094 125.996 119.914 -0.019 0.000 2.532 8 V HA 0.547 4.668 4.120 0.001 0.000 0.295 8 V C 0.117 176.243 176.094 0.054 0.000 1.041 8 V CA -0.462 61.847 62.300 0.015 0.000 0.926 8 V CB 2.006 33.833 31.823 0.006 0.000 0.992 8 V HN 0.559 nan 8.190 nan 0.000 0.457 9 I N 2.728 123.392 120.570 0.158 0.000 2.647 9 I HA 0.459 4.630 4.170 0.001 0.000 0.295 9 I C -1.481 174.921 176.117 0.474 0.000 1.078 9 I CA -0.400 61.075 61.300 0.292 0.000 1.048 9 I CB 2.553 40.747 38.000 0.323 0.000 1.239 9 I HN 0.512 nan 8.210 nan 0.000 0.421 10 W N 6.730 128.154 121.300 0.208 0.000 2.538 10 W HA 0.700 5.361 4.660 0.002 0.000 0.322 10 W C -0.784 175.880 176.519 0.242 0.000 1.028 10 W CA -0.872 56.568 57.345 0.159 0.000 1.228 10 W CB 1.534 31.061 29.460 0.112 0.000 1.356 10 W HN 0.162 nan 8.180 nan 0.000 0.452 11 I N 3.063 123.806 120.570 0.289 0.000 2.969 11 I HA 0.375 4.546 4.170 0.001 0.000 0.307 11 I C -0.431 175.763 176.117 0.128 0.000 1.149 11 I CA -0.820 60.593 61.300 0.187 0.000 1.008 11 I CB 1.848 39.827 38.000 -0.034 0.000 1.232 11 I HN 0.241 nan 8.210 nan 0.000 0.435 12 N N 2.933 121.683 118.700 0.082 0.000 2.530 12 N HA 0.273 5.014 4.740 0.001 0.000 0.273 12 N C 1.058 176.559 175.510 -0.016 0.000 1.173 12 N CA 0.883 53.940 53.050 0.012 0.000 0.967 12 N CB 1.669 40.082 38.487 -0.123 0.000 1.109 12 N HN 0.738 nan 8.380 nan 0.000 0.453 13 G N 1.571 110.363 108.800 -0.013 0.000 2.517 13 G HA2 -0.296 3.665 3.960 0.001 0.000 0.222 13 G HA3 -0.296 3.665 3.960 0.001 0.000 0.222 13 G C 0.687 175.560 174.900 -0.046 0.000 1.109 13 G CA 1.292 46.389 45.100 -0.005 0.000 0.746 13 G HN 0.847 nan 8.290 nan 0.000 0.576 14 D N -0.640 119.638 120.400 -0.203 0.000 2.336 14 D HA 0.131 4.771 4.640 0.001 0.000 0.228 14 D C 0.611 176.775 176.300 -0.227 0.000 1.120 14 D CA 0.078 53.926 54.000 -0.255 0.000 0.839 14 D CB 0.225 40.741 40.800 -0.474 0.000 0.932 14 D HN -0.013 nan 8.370 nan 0.000 0.509 15 K N -0.178 120.111 120.400 -0.185 0.000 2.258 15 K HA 0.570 4.891 4.320 0.001 0.000 0.236 15 K C 0.725 177.204 176.600 -0.202 0.000 1.008 15 K CA -0.958 55.235 56.287 -0.156 0.000 0.869 15 K CB 1.218 33.622 32.500 -0.160 0.000 1.171 15 K HN -0.009 nan 8.250 nan 0.000 0.447 16 G N 1.885 110.576 108.800 -0.182 0.000 3.316 16 G HA2 0.075 4.036 3.960 0.001 0.000 0.255 16 G HA3 0.075 4.036 3.960 0.001 0.000 0.255 16 G C 0.708 175.475 174.900 -0.223 0.000 0.880 16 G CA -0.156 44.793 45.100 -0.251 0.000 1.956 16 G HN 0.590 nan 8.290 nan 0.000 0.634 17 Y N -0.734 119.483 120.300 -0.138 0.000 2.333 17 Y HA -0.123 4.428 4.550 0.002 0.000 0.290 17 Y C 2.006 177.873 175.900 -0.054 0.000 1.144 17 Y CA 0.990 59.022 58.100 -0.115 0.000 1.228 17 Y CB -0.632 37.764 38.460 -0.108 0.000 0.985 17 Y HN 0.416 nan 8.280 nan 0.000 0.542 18 N N 0.478 119.113 118.700 -0.108 0.000 2.188 18 N HA -0.086 4.655 4.740 0.001 0.000 0.184 18 N C 2.150 177.670 175.510 0.017 0.000 1.018 18 N CA 0.740 53.801 53.050 0.019 0.000 0.858 18 N CB -0.384 38.039 38.487 -0.107 0.000 0.989 18 N HN 0.578 nan 8.380 nan 0.000 0.426 19 G N 1.130 109.910 108.800 -0.033 0.000 2.422 19 G HA2 -0.179 3.782 3.960 0.001 0.000 0.218 19 G HA3 -0.179 3.782 3.960 0.001 0.000 0.218 19 G C 1.439 176.364 174.900 0.042 0.000 1.140 19 G CA 0.194 45.297 45.100 0.005 0.000 0.775 19 G HN 0.142 nan 8.290 nan 0.000 0.545 20 L N 1.330 122.573 121.223 0.032 0.000 2.093 20 L HA 0.214 4.555 4.340 0.001 0.000 0.208 20 L C 3.019 179.964 176.870 0.126 0.000 1.085 20 L CA 1.821 56.702 54.840 0.067 0.000 0.755 20 L CB -0.564 41.480 42.059 -0.024 0.000 0.904 20 L HN 0.219 nan 8.230 nan 0.000 0.435 21 A N -0.780 122.104 122.820 0.106 0.000 1.978 21 A HA -0.242 4.079 4.320 0.001 0.000 0.220 21 A C 2.141 179.777 177.584 0.086 0.000 1.170 21 A CA 1.885 53.980 52.037 0.096 0.000 0.636 21 A CB -0.557 18.509 19.000 0.110 0.000 0.810 21 A HN 0.618 nan 8.150 nan 0.000 0.448 22 E N -0.374 119.881 120.200 0.092 0.000 2.072 22 E HA -0.110 4.241 4.350 0.001 0.000 0.191 22 E C 1.939 178.618 176.600 0.131 0.000 0.985 22 E CA 1.236 57.693 56.400 0.094 0.000 0.801 22 E CB -0.278 29.471 29.700 0.082 0.000 0.750 22 E HN 0.428 nan 8.360 nan 0.000 0.452 23 V N 0.993 121.013 119.914 0.176 0.000 2.407 23 V HA -0.215 3.905 4.120 0.001 0.000 0.248 23 V C 2.341 178.577 176.094 0.235 0.000 1.055 23 V CA 1.951 64.417 62.300 0.277 0.000 1.049 23 V CB -1.108 30.929 31.823 0.357 0.000 0.662 23 V HN 0.408 nan 8.190 nan 0.000 0.455 24 G N -0.227 108.637 108.800 0.107 0.000 2.433 24 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 24 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 24 G C 1.650 176.565 174.900 0.026 0.000 1.186 24 G CA 0.955 45.997 45.100 -0.097 0.000 0.779 24 G HN 0.460 nan 8.290 nan 0.000 0.543 25 K N 0.237 120.669 120.400 0.054 0.000 2.074 25 K HA -0.162 4.159 4.320 0.001 0.000 0.209 25 K C 2.454 179.104 176.600 0.082 0.000 1.048 25 K CA 1.634 57.956 56.287 0.059 0.000 0.926 25 K CB -0.133 32.405 32.500 0.063 0.000 0.713 25 K HN 0.346 nan 8.250 nan 0.000 0.444 26 K N 0.168 120.648 120.400 0.134 0.000 2.057 26 K HA -0.151 4.170 4.320 0.001 0.000 0.206 26 K C 2.012 178.723 176.600 0.185 0.000 1.050 26 K CA 1.076 57.479 56.287 0.193 0.000 0.935 26 K CB -0.184 32.498 32.500 0.304 0.000 0.715 26 K HN -0.019 nan 8.250 nan 0.000 0.439 27 F N 2.700 122.552 119.950 -0.164 0.000 2.120 27 F HA -0.193 4.334 4.527 0.001 0.000 0.300 27 F C 1.931 177.632 175.800 -0.164 0.000 1.095 27 F CA 1.740 59.495 58.000 -0.409 0.000 1.249 27 F CB -0.166 38.496 39.000 -0.564 0.000 0.995 27 F HN 0.190 nan 8.300 nan 0.000 0.480 28 E N 0.046 120.232 120.200 -0.024 0.000 2.051 28 E HA -0.250 4.100 4.350 0.001 0.000 0.192 28 E C 1.606 178.169 176.600 -0.062 0.000 0.991 28 E CA 1.565 57.925 56.400 -0.067 0.000 0.799 28 E CB -0.255 29.436 29.700 -0.016 0.000 0.748 28 E HN 0.460 nan 8.360 nan 0.000 0.449 29 K N 0.166 120.560 120.400 -0.010 0.000 2.665 29 K HA 0.021 4.342 4.320 0.001 0.000 0.214 29 K C -0.196 176.406 176.600 0.004 0.000 1.032 29 K CA 0.647 56.934 56.287 0.001 0.000 1.198 29 K CB 0.495 33.011 32.500 0.026 0.000 0.941 29 K HN -0.055 nan 8.250 nan 0.000 0.491 30 D N -1.184 119.194 120.400 -0.036 0.000 2.410 30 D HA -0.015 4.626 4.640 0.001 0.000 0.275 30 D C 0.601 176.810 176.300 -0.153 0.000 1.152 30 D CA 0.187 54.172 54.000 -0.024 0.000 0.825 30 D CB 1.132 42.009 40.800 0.129 0.000 1.312 30 D HN 0.199 nan 8.370 nan 0.000 0.532 31 T N -2.069 112.316 114.554 -0.281 0.000 3.029 31 T HA 0.337 4.688 4.350 0.001 0.000 0.256 31 T C 1.358 175.914 174.700 -0.239 0.000 0.914 31 T CA 1.036 62.909 62.100 -0.378 0.000 0.880 31 T CB 0.299 68.633 68.868 -0.890 0.000 1.246 31 T HN 0.151 nan 8.240 nan 0.000 0.523 32 G N 1.638 110.331 108.800 -0.178 0.000 2.184 32 G HA2 -0.221 3.740 3.960 0.001 0.000 0.264 32 G HA3 -0.221 3.740 3.960 0.001 0.000 0.264 32 G C 0.043 174.883 174.900 -0.099 0.000 0.975 32 G CA 0.496 45.531 45.100 -0.108 0.000 0.642 32 G HN 0.586 nan 8.290 nan 0.000 0.536 33 I N 2.133 122.618 120.570 -0.142 0.000 2.315 33 I HA 0.280 4.451 4.170 0.001 0.000 0.291 33 I C 0.877 176.969 176.117 -0.042 0.000 1.006 33 I CA -0.832 60.419 61.300 -0.082 0.000 1.265 33 I CB 1.236 39.193 38.000 -0.073 0.000 1.387 33 I HN 0.138 nan 8.210 nan 0.000 0.475 34 K N 6.902 127.287 120.400 -0.025 0.000 2.336 34 K HA 0.173 4.494 4.320 0.001 0.000 0.290 34 K C -0.683 175.905 176.600 -0.021 0.000 1.067 34 K CA -0.253 56.023 56.287 -0.018 0.000 0.962 34 K CB 0.487 32.979 32.500 -0.013 0.000 1.008 34 K HN 0.277 nan 8.250 nan 0.000 0.467 35 V N 4.355 124.245 119.914 -0.040 0.000 2.427 35 V HA 0.051 4.171 4.120 0.001 0.000 0.268 35 V C 0.133 176.191 176.094 -0.059 0.000 1.046 35 V CA -0.099 62.135 62.300 -0.110 0.000 0.970 35 V CB 0.968 32.635 31.823 -0.260 0.000 1.001 35 V HN 0.780 nan 8.190 nan 0.000 0.476 36 T N 5.399 119.935 114.554 -0.029 0.000 2.795 36 T HA 0.529 4.880 4.350 0.001 0.000 0.282 36 T C -0.301 174.427 174.700 0.047 0.000 0.980 36 T CA -0.295 61.813 62.100 0.014 0.000 1.012 36 T CB 1.454 70.339 68.868 0.028 0.000 0.936 36 T HN 0.334 nan 8.240 nan 0.000 0.457 37 V N 4.131 124.082 119.914 0.062 0.000 2.409 37 V HA 0.480 4.601 4.120 0.001 0.000 0.291 37 V C -0.145 175.990 176.094 0.069 0.000 1.020 37 V CA -0.763 61.597 62.300 0.100 0.000 0.848 37 V CB 1.562 33.449 31.823 0.107 0.000 0.990 37 V HN 0.833 nan 8.190 nan 0.000 0.430 38 E N 2.098 122.350 120.200 0.088 0.000 2.256 38 E HA 0.601 4.951 4.350 0.001 0.000 0.267 38 E C -0.992 175.494 176.600 -0.190 0.000 0.892 38 E CA -0.766 55.568 56.400 -0.110 0.000 0.775 38 E CB 1.840 31.481 29.700 -0.099 0.000 1.207 38 E HN 0.974 nan 8.360 nan 0.000 0.420 39 H N -0.159 118.681 119.070 -0.384 0.000 2.336 39 H HA 0.378 4.935 4.556 0.002 0.000 0.230 39 H C -2.548 172.545 175.328 -0.392 0.000 1.426 39 H CA -2.336 53.481 56.048 -0.385 0.000 1.359 39 H CB -0.417 29.050 29.762 -0.492 0.000 1.555 39 H HN 0.185 nan 8.280 nan 0.000 0.512 40 P HA 0.024 nan 4.420 nan 0.000 0.271 40 P C -0.070 177.033 177.300 -0.327 0.000 1.233 40 P CA -0.220 62.557 63.100 -0.538 0.000 0.789 40 P CB 1.157 32.370 31.700 -0.812 0.000 0.951 41 D N 0.844 121.101 120.400 -0.239 0.000 2.372 41 D HA 0.041 4.682 4.640 0.001 0.000 0.243 41 D C 0.316 176.539 176.300 -0.130 0.000 1.121 41 D CA 0.161 54.080 54.000 -0.135 0.000 0.898 41 D CB 0.172 40.912 40.800 -0.101 0.000 1.202 41 D HN 0.203 nan 8.370 nan 0.000 0.428 42 K N 0.824 121.188 120.400 -0.060 0.000 3.540 42 K HA -0.205 4.116 4.320 0.001 0.000 0.274 42 K C 1.117 177.664 176.600 -0.088 0.000 0.890 42 K CA 0.100 56.363 56.287 -0.041 0.000 0.701 42 K CB -1.312 31.169 32.500 -0.031 0.000 1.523 42 K HN 0.387 nan 8.250 nan 0.000 0.450 43 L N -0.726 120.437 121.223 -0.101 0.000 2.275 43 L HA -0.070 4.270 4.340 0.001 0.000 0.215 43 L C 2.105 178.979 176.870 0.007 0.000 1.119 43 L CA 1.639 56.399 54.840 -0.134 0.000 0.790 43 L CB -0.329 41.648 42.059 -0.137 0.000 0.919 43 L HN 0.406 nan 8.230 nan 0.000 0.443 44 E N 0.867 120.919 120.200 -0.248 0.000 2.216 44 E HA -0.242 4.109 4.350 0.001 0.000 0.192 44 E C 1.623 178.127 176.600 -0.159 0.000 0.988 44 E CA 1.464 57.554 56.400 -0.517 0.000 0.834 44 E CB -0.261 28.450 29.700 -1.649 0.000 0.772 44 E HN 0.781 nan 8.360 nan 0.000 0.479 45 E N 0.069 120.216 120.200 -0.088 0.000 2.250 45 E HA 0.005 4.356 4.350 0.001 0.000 0.192 45 E C 1.654 178.293 176.600 0.064 0.000 0.986 45 E CA 0.337 56.742 56.400 0.008 0.000 0.849 45 E CB 0.340 30.048 29.700 0.013 0.000 0.797 45 E HN 0.011 nan 8.360 nan 0.000 0.482 46 K N -0.185 120.274 120.400 0.097 0.000 2.314 46 K HA -0.008 4.313 4.320 0.001 0.000 0.198 46 K C 1.648 178.407 176.600 0.263 0.000 1.045 46 K CA 0.270 56.650 56.287 0.155 0.000 0.988 46 K CB -0.231 32.347 32.500 0.131 0.000 0.783 46 K HN 0.116 nan 8.250 nan 0.000 0.484 47 F N 4.394 124.456 119.950 0.186 0.000 2.051 47 F HA -0.110 4.418 4.527 0.002 0.000 0.296 47 F C -0.998 174.718 175.800 -0.140 0.000 1.122 47 F CA 1.123 59.123 58.000 -0.001 0.000 1.201 47 F CB -1.114 37.755 39.000 -0.218 0.000 0.978 47 F HN -0.022 nan 8.300 nan 0.000 0.472 48 P HA -0.203 nan 4.420 nan 0.000 0.218 48 P C 1.209 178.357 177.300 -0.253 0.000 1.148 48 P CA 1.760 64.677 63.100 -0.304 0.000 0.822 48 P CB -0.250 31.475 31.700 0.043 0.000 0.784 49 Q N 0.014 119.736 119.800 -0.129 0.000 1.921 49 Q HA -0.129 4.212 4.340 0.001 0.000 0.208 49 Q C 2.402 178.322 176.000 -0.133 0.000 0.994 49 Q CA 2.397 58.149 55.803 -0.086 0.000 0.857 49 Q CB -1.028 27.701 28.738 -0.015 0.000 0.925 49 Q HN 0.215 nan 8.270 nan 0.000 0.421 50 V N -1.512 118.325 119.914 -0.128 0.000 2.307 50 V HA -0.097 4.024 4.120 0.001 0.000 0.245 50 V C 2.212 178.146 176.094 -0.268 0.000 1.045 50 V CA 1.747 63.960 62.300 -0.145 0.000 1.024 50 V CB -1.457 30.325 31.823 -0.068 0.000 0.651 50 V HN 0.356 nan 8.190 nan 0.000 0.449 51 A N 0.646 123.173 122.820 -0.487 0.000 2.148 51 A HA -0.041 4.280 4.320 0.001 0.000 0.222 51 A C 2.411 179.750 177.584 -0.407 0.000 1.161 51 A CA 2.408 54.078 52.037 -0.612 0.000 0.662 51 A CB -1.000 17.180 19.000 -1.368 0.000 0.799 51 A HN 1.079 nan 8.150 nan 0.000 0.466 52 A N -0.718 121.912 122.820 -0.318 0.000 1.855 52 A HA -0.065 4.256 4.320 0.001 0.000 0.215 52 A C 2.131 179.623 177.584 -0.152 0.000 1.191 52 A CA 2.000 53.915 52.037 -0.204 0.000 0.613 52 A CB -1.255 17.654 19.000 -0.151 0.000 0.829 52 A HN 0.468 nan 8.150 nan 0.000 0.442 53 T N -0.155 114.316 114.554 -0.139 0.000 3.155 53 T HA 0.316 4.667 4.350 0.001 0.000 0.264 53 T C 1.172 175.809 174.700 -0.105 0.000 1.160 53 T CA 0.959 62.998 62.100 -0.102 0.000 1.075 53 T CB -0.640 68.177 68.868 -0.084 0.000 0.921 53 T HN 1.615 nan 8.240 nan 0.000 0.533 54 G N 1.862 110.579 108.800 -0.138 0.000 2.289 54 G HA2 -0.169 3.791 3.960 0.001 0.000 0.280 54 G HA3 -0.169 3.791 3.960 0.001 0.000 0.280 54 G C -0.455 174.373 174.900 -0.121 0.000 1.089 54 G CA 0.110 45.136 45.100 -0.124 0.000 0.939 54 G HN 0.483 nan 8.290 nan 0.000 0.499 55 D N -0.762 119.541 120.400 -0.161 0.000 3.389 55 D HA 0.671 5.312 4.640 0.001 0.000 0.214 55 D C 1.456 177.622 176.300 -0.224 0.000 1.412 55 D CA 0.955 54.866 54.000 -0.149 0.000 1.099 55 D CB -0.529 40.204 40.800 -0.112 0.000 1.232 55 D HN 1.435 nan 8.370 nan 0.000 0.604 56 G N 1.092 109.743 108.800 -0.248 0.000 2.601 56 G HA2 -0.149 3.812 3.960 0.001 0.000 0.261 56 G HA3 -0.149 3.812 3.960 0.001 0.000 0.261 56 G C -2.485 172.074 174.900 -0.570 0.000 1.289 56 G CA -0.155 44.652 45.100 -0.490 0.000 0.920 56 G HN 0.472 nan 8.290 nan 0.000 0.571 57 P HA 0.345 nan 4.420 nan 0.000 0.278 57 P C 0.080 177.204 177.300 -0.294 0.000 1.258 57 P CA -0.292 62.402 63.100 -0.677 0.000 0.811 57 P CB 0.962 32.034 31.700 -1.046 0.000 1.063 58 D N 0.114 120.422 120.400 -0.152 0.000 2.149 58 D HA 0.036 4.676 4.640 0.001 0.000 0.201 58 D C 0.788 177.064 176.300 -0.041 0.000 0.972 58 D CA 1.408 55.369 54.000 -0.065 0.000 0.835 58 D CB 0.302 41.089 40.800 -0.022 0.000 0.966 58 D HN 0.377 nan 8.370 nan 0.000 0.476 59 I N 0.331 120.878 120.570 -0.037 0.000 2.646 59 I HA 0.409 4.580 4.170 0.001 0.000 0.299 59 I C -0.805 175.295 176.117 -0.028 0.000 1.036 59 I CA -1.104 60.184 61.300 -0.020 0.000 1.074 59 I CB 2.841 40.882 38.000 0.068 0.000 1.258 59 I HN -0.276 nan 8.210 nan 0.000 0.430 60 I N 4.242 124.750 120.570 -0.102 0.000 2.512 60 I HA 0.484 4.654 4.170 0.001 0.000 0.287 60 I C -1.545 174.646 176.117 0.123 0.000 1.069 60 I CA -0.018 61.267 61.300 -0.024 0.000 1.056 60 I CB 1.300 38.954 38.000 -0.576 0.000 1.229 60 I HN 0.239 nan 8.210 nan 0.000 0.429 61 F N 7.308 127.409 119.950 0.252 0.000 2.422 61 F HA 0.702 5.230 4.527 0.002 0.000 0.333 61 F C -0.396 175.668 175.800 0.440 0.000 1.095 61 F CA -0.127 58.042 58.000 0.283 0.000 1.038 61 F CB 1.506 40.607 39.000 0.169 0.000 1.156 61 F HN 0.467 nan 8.300 nan 0.000 0.483 62 W N 1.187 122.727 121.300 0.398 0.000 3.138 62 W HA 0.510 5.171 4.660 0.002 0.000 0.332 62 W C -1.658 175.042 176.519 0.302 0.000 1.090 62 W CA -1.354 56.172 57.345 0.302 0.000 1.091 62 W CB 1.025 30.661 29.460 0.294 0.000 1.445 62 W HN 0.726 nan 8.180 nan 0.000 0.559 63 A N 2.059 124.735 122.820 -0.241 0.000 2.462 63 A HA 0.129 4.449 4.320 0.001 0.000 0.243 63 A C 1.137 178.967 177.584 0.411 0.000 1.076 63 A CA 1.043 53.093 52.037 0.022 0.000 0.773 63 A CB -0.202 18.674 19.000 -0.206 0.000 1.010 63 A HN 0.925 nan 8.150 nan 0.000 0.493 64 H N 1.199 120.355 119.070 0.144 0.000 2.466 64 H HA -0.231 4.326 4.556 0.001 0.000 0.297 64 H C 1.222 176.701 175.328 0.252 0.000 1.113 64 H CA 1.586 57.734 56.048 0.167 0.000 1.273 64 H CB -0.150 29.587 29.762 -0.042 0.000 1.371 64 H HN 0.758 nan 8.280 nan 0.000 0.528 65 D N 1.129 121.275 120.400 -0.422 0.000 2.228 65 D HA -0.219 4.421 4.640 0.001 0.000 0.203 65 D C 1.820 178.042 176.300 -0.131 0.000 0.988 65 D CA 0.960 54.751 54.000 -0.348 0.000 0.864 65 D CB -0.352 40.316 40.800 -0.220 0.000 0.928 65 D HN 0.472 nan 8.370 nan 0.000 0.469 66 R N -0.999 119.480 120.500 -0.035 0.000 2.280 66 R HA 0.104 4.445 4.340 0.001 0.000 0.195 66 R C 1.679 177.546 176.300 -0.721 0.000 0.935 66 R CA -0.155 55.673 56.100 -0.453 0.000 1.033 66 R CB -0.210 29.647 30.300 -0.740 0.000 0.964 66 R HN 0.207 nan 8.270 nan 0.000 0.489 67 F N -0.141 119.651 119.950 -0.264 0.000 2.451 67 F HA 0.003 4.531 4.527 0.001 0.000 0.299 67 F C 2.326 177.994 175.800 -0.221 0.000 1.101 67 F CA 1.124 59.056 58.000 -0.113 0.000 1.436 67 F CB -0.312 38.718 39.000 0.051 0.000 1.074 67 F HN 0.092 nan 8.300 nan 0.000 0.553 68 G N -0.462 108.235 108.800 -0.172 0.000 2.430 68 G HA2 -0.078 3.883 3.960 0.001 0.000 0.216 68 G HA3 -0.078 3.883 3.960 0.001 0.000 0.216 68 G C 2.034 176.592 174.900 -0.570 0.000 1.146 68 G CA 0.698 45.517 45.100 -0.469 0.000 0.793 68 G HN 0.464 nan 8.290 nan 0.000 0.537 69 G N 0.198 108.759 108.800 -0.398 0.000 2.414 69 G HA2 -0.176 3.785 3.960 0.001 0.000 0.215 69 G HA3 -0.176 3.785 3.960 0.001 0.000 0.215 69 G C 1.587 176.345 174.900 -0.236 0.000 1.188 69 G CA 0.962 45.864 45.100 -0.329 0.000 0.783 69 G HN 0.321 nan 8.290 nan 0.000 0.537 70 Y N 1.481 121.646 120.300 -0.224 0.000 2.081 70 Y HA -0.097 4.453 4.550 0.001 0.000 0.280 70 Y C 3.233 179.048 175.900 -0.142 0.000 1.163 70 Y CA 0.464 58.477 58.100 -0.144 0.000 1.135 70 Y CB -1.218 37.139 38.460 -0.172 0.000 0.970 70 Y HN 0.266 nan 8.280 nan 0.000 0.498 71 A N -0.095 122.688 122.820 -0.060 0.000 1.917 71 A HA -0.352 3.969 4.320 0.001 0.000 0.219 71 A C 2.275 179.777 177.584 -0.135 0.000 1.182 71 A CA 2.134 54.089 52.037 -0.137 0.000 0.633 71 A CB -1.068 17.722 19.000 -0.350 0.000 0.819 71 A HN 0.576 nan 8.150 nan 0.000 0.448 72 Q N 0.508 120.166 119.800 -0.237 0.000 1.985 72 Q HA -0.202 4.139 4.340 0.001 0.000 0.207 72 Q C 1.809 177.804 176.000 -0.009 0.000 0.996 72 Q CA 2.768 58.531 55.803 -0.067 0.000 0.851 72 Q CB -0.387 28.310 28.738 -0.069 0.000 0.921 72 Q HN 0.586 nan 8.270 nan 0.000 0.418 73 S N -0.421 115.268 115.700 -0.018 0.000 2.653 73 S HA 0.143 4.614 4.470 0.001 0.000 0.233 73 S C 1.072 175.662 174.600 -0.017 0.000 0.970 73 S CA 0.470 58.662 58.200 -0.013 0.000 0.947 73 S CB -0.417 62.771 63.200 -0.021 0.000 0.771 73 S HN 0.778 nan 8.310 nan 0.000 0.538 74 G N 1.355 110.153 108.800 -0.003 0.000 2.221 74 G HA2 -0.263 3.698 3.960 0.001 0.000 0.265 74 G HA3 -0.263 3.698 3.960 0.001 0.000 0.265 74 G C 0.322 175.213 174.900 -0.015 0.000 1.041 74 G CA 0.424 45.526 45.100 0.002 0.000 0.807 74 G HN 0.581 nan 8.290 nan 0.000 0.502 75 L N -1.245 119.969 121.223 -0.015 0.000 2.592 75 L HA 0.446 4.787 4.340 0.001 0.000 0.227 75 L C 1.096 178.001 176.870 0.058 0.000 1.127 75 L CA 0.223 55.027 54.840 -0.061 0.000 0.884 75 L CB 0.057 41.995 42.059 -0.200 0.000 1.065 75 L HN 0.235 nan 8.230 nan 0.000 0.457 76 L N -0.334 120.941 121.223 0.087 0.000 2.370 76 L HA 0.756 5.097 4.340 0.001 0.000 0.266 76 L C -0.206 176.715 176.870 0.086 0.000 1.002 76 L CA -0.660 54.251 54.840 0.120 0.000 0.818 76 L CB 2.061 44.222 42.059 0.170 0.000 1.325 76 L HN -0.118 nan 8.230 nan 0.000 0.418 77 A N 1.452 124.321 122.820 0.082 0.000 2.295 77 A HA 0.497 4.818 4.320 0.001 0.000 0.318 77 A C -0.388 177.232 177.584 0.059 0.000 1.134 77 A CA -0.504 51.571 52.037 0.064 0.000 0.827 77 A CB 0.667 19.702 19.000 0.059 0.000 1.136 77 A HN 0.757 nan 8.150 nan 0.000 0.493 78 E N 1.058 121.285 120.200 0.046 0.000 2.299 78 E HA 0.253 4.604 4.350 0.001 0.000 0.272 78 E C -0.096 176.508 176.600 0.008 0.000 1.043 78 E CA -0.013 56.402 56.400 0.025 0.000 0.895 78 E CB 0.373 30.087 29.700 0.023 0.000 1.011 78 E HN 0.563 nan 8.360 nan 0.000 0.432 79 I N 0.818 121.356 120.570 -0.054 0.000 2.575 79 I HA 0.143 4.313 4.170 0.001 0.000 0.285 79 I C 0.775 176.853 176.117 -0.065 0.000 1.085 79 I CA -0.324 60.916 61.300 -0.100 0.000 1.403 79 I CB 1.169 38.856 38.000 -0.522 0.000 1.409 79 I HN 0.316 nan 8.210 nan 0.000 0.557 80 T N 4.008 118.587 114.554 0.043 0.000 3.213 80 T HA 0.435 4.786 4.350 0.001 0.000 0.240 80 T C -2.036 172.709 174.700 0.075 0.000 1.033 80 T CA -1.666 60.460 62.100 0.042 0.000 1.087 80 T CB -0.446 68.461 68.868 0.064 0.000 1.119 80 T HN 0.627 nan 8.240 nan 0.000 0.571 81 P HA 0.330 nan 4.420 nan 0.000 0.271 81 P C -0.807 176.475 177.300 -0.030 0.000 1.218 81 P CA -0.034 63.115 63.100 0.081 0.000 0.780 81 P CB 0.875 32.509 31.700 -0.111 0.000 0.901 82 D N 2.151 122.582 120.400 0.052 0.000 2.272 82 D HA 0.070 4.711 4.640 0.001 0.000 0.247 82 D C 1.327 177.609 176.300 -0.030 0.000 0.990 82 D CA -0.686 53.312 54.000 -0.003 0.000 0.931 82 D CB 1.040 41.861 40.800 0.036 0.000 1.195 82 D HN 0.318 nan 8.370 nan 0.000 0.477 83 K N 0.626 120.988 120.400 -0.064 0.000 2.304 83 K HA -0.268 4.053 4.320 0.001 0.000 0.204 83 K C 1.242 177.838 176.600 -0.006 0.000 1.044 83 K CA 1.504 57.749 56.287 -0.069 0.000 0.932 83 K CB -0.628 31.841 32.500 -0.052 0.000 0.735 83 K HN 0.409 nan 8.250 nan 0.000 0.468 84 A N 1.623 124.465 122.820 0.037 0.000 1.828 84 A HA -0.134 4.187 4.320 0.001 0.000 0.215 84 A C 2.131 179.817 177.584 0.171 0.000 1.203 84 A CA 1.390 53.472 52.037 0.074 0.000 0.614 84 A CB -0.984 18.052 19.000 0.060 0.000 0.844 84 A HN 0.355 nan 8.150 nan 0.000 0.445 85 F N 1.381 121.343 119.950 0.020 0.000 2.046 85 F HA -0.194 4.334 4.527 0.001 0.000 0.297 85 F C 2.571 178.452 175.800 0.134 0.000 1.123 85 F CA 1.992 60.044 58.000 0.086 0.000 1.199 85 F CB -1.279 37.804 39.000 0.137 0.000 0.972 85 F HN 0.457 nan 8.300 nan 0.000 0.474 86 Q N -0.515 119.346 119.800 0.101 0.000 2.468 86 Q HA -0.275 4.066 4.340 0.001 0.000 0.216 86 Q C 1.379 177.458 176.000 0.133 0.000 0.991 86 Q CA 1.833 57.546 55.803 -0.149 0.000 0.900 86 Q CB -0.631 27.606 28.738 -0.835 0.000 0.930 86 Q HN 0.534 nan 8.270 nan 0.000 0.473 87 D N 0.406 120.893 120.400 0.146 0.000 2.249 87 D HA -0.044 4.597 4.640 0.001 0.000 0.205 87 D C 1.429 177.813 176.300 0.139 0.000 0.962 87 D CA 0.605 54.676 54.000 0.119 0.000 0.860 87 D CB 0.237 41.086 40.800 0.082 0.000 0.955 87 D HN 0.152 nan 8.370 nan 0.000 0.505 88 K N -0.101 120.440 120.400 0.236 0.000 2.211 88 K HA 0.009 4.330 4.320 0.001 0.000 0.203 88 K C 0.427 177.077 176.600 0.083 0.000 1.050 88 K CA 0.618 57.028 56.287 0.205 0.000 0.945 88 K CB 0.276 33.030 32.500 0.423 0.000 0.732 88 K HN 0.215 nan 8.250 nan 0.000 0.451 89 L N 0.418 121.717 121.223 0.126 0.000 2.334 89 L HA 0.318 4.659 4.340 0.001 0.000 0.270 89 L C -0.082 176.788 176.870 0.001 0.000 1.018 89 L CA -1.255 53.565 54.840 -0.033 0.000 0.811 89 L CB 0.370 42.276 42.059 -0.254 0.000 1.271 89 L HN -0.087 nan 8.230 nan 0.000 0.443 90 Y N 1.891 122.234 120.300 0.072 0.000 2.511 90 Y HA 0.058 4.609 4.550 0.001 0.000 0.332 90 Y C -1.211 174.815 175.900 0.211 0.000 1.177 90 Y CA -1.176 57.046 58.100 0.204 0.000 1.422 90 Y CB 0.138 38.824 38.460 0.377 0.000 1.271 90 Y HN 0.425 nan 8.280 nan 0.000 0.550 91 P HA -0.256 nan 4.420 nan 0.000 0.215 91 P C 1.522 179.018 177.300 0.328 0.000 1.153 91 P CA 1.629 64.998 63.100 0.447 0.000 0.853 91 P CB -0.257 31.629 31.700 0.309 0.000 0.788 92 F N 1.512 121.550 119.950 0.146 0.000 2.529 92 F HA -0.090 4.437 4.527 0.001 0.000 0.297 92 F C 1.545 177.337 175.800 -0.013 0.000 1.114 92 F CA 1.620 59.654 58.000 0.058 0.000 1.467 92 F CB -1.961 37.052 39.000 0.022 0.000 1.096 92 F HN -0.024 nan 8.300 nan 0.000 0.586 93 T N -4.815 109.309 114.554 -0.716 0.000 3.037 93 T HA 0.004 4.355 4.350 0.001 0.000 0.251 93 T C 1.451 175.831 174.700 -0.534 0.000 1.079 93 T CA 0.246 61.825 62.100 -0.869 0.000 1.067 93 T CB -0.941 67.400 68.868 -0.878 0.000 0.948 93 T HN 0.513 nan 8.240 nan 0.000 0.496 94 W N 2.034 123.196 121.300 -0.230 0.000 2.523 94 W HA 0.162 4.823 4.660 0.002 0.000 0.278 94 W C 1.855 178.298 176.519 -0.127 0.000 1.236 94 W CA 0.084 57.328 57.345 -0.169 0.000 1.306 94 W CB 0.169 29.558 29.460 -0.119 0.000 1.101 94 W HN 0.185 nan 8.180 nan 0.000 0.577 95 D N 0.339 120.813 120.400 0.123 0.000 2.117 95 D HA -0.169 4.472 4.640 0.001 0.000 0.197 95 D C 2.231 178.554 176.300 0.038 0.000 0.987 95 D CA 1.732 55.783 54.000 0.085 0.000 0.829 95 D CB -0.962 39.886 40.800 0.079 0.000 0.961 95 D HN 0.103 nan 8.370 nan 0.000 0.460 96 A N 0.901 123.670 122.820 -0.085 0.000 1.958 96 A HA -0.182 4.139 4.320 0.001 0.000 0.221 96 A C 2.212 179.800 177.584 0.007 0.000 1.178 96 A CA 2.170 54.121 52.037 -0.144 0.000 0.642 96 A CB -0.572 18.098 19.000 -0.550 0.000 0.816 96 A HN 0.284 nan 8.150 nan 0.000 0.453 97 V N -3.620 116.270 119.914 -0.040 0.000 3.376 97 V HA 0.385 4.506 4.120 0.001 0.000 0.313 97 V C 0.537 176.684 176.094 0.088 0.000 1.393 97 V CA -0.190 62.104 62.300 -0.010 0.000 1.125 97 V CB -0.750 30.980 31.823 -0.155 0.000 1.037 97 V HN 0.387 nan 8.190 nan 0.000 0.440 98 R N 0.798 121.371 120.500 0.122 0.000 2.254 98 R HA 0.416 4.757 4.340 0.001 0.000 0.318 98 R C -1.427 174.997 176.300 0.206 0.000 1.031 98 R CA -0.681 55.502 56.100 0.138 0.000 0.905 98 R CB 0.891 31.253 30.300 0.104 0.000 1.050 98 R HN 0.492 nan 8.270 nan 0.000 0.456 99 Y N 4.905 125.241 120.300 0.060 0.000 2.646 99 Y HA 0.212 4.763 4.550 0.001 0.000 0.334 99 Y C -0.698 175.230 175.900 0.046 0.000 1.004 99 Y CA -0.852 57.285 58.100 0.061 0.000 1.301 99 Y CB 0.259 38.761 38.460 0.070 0.000 1.093 99 Y HN 0.946 nan 8.280 nan 0.000 0.530 100 N N 3.693 122.247 118.700 -0.243 0.000 2.815 100 N HA -0.212 4.529 4.740 0.001 0.000 0.248 100 N C 0.860 176.329 175.510 -0.069 0.000 1.110 100 N CA 0.585 53.511 53.050 -0.206 0.000 0.699 100 N CB -1.044 37.273 38.487 -0.284 0.000 1.040 100 N HN 1.103 nan 8.380 nan 0.000 0.555 101 G N -0.669 108.117 108.800 -0.024 0.000 2.729 101 G HA2 -0.351 3.610 3.960 0.001 0.000 0.216 101 G HA3 -0.351 3.610 3.960 0.001 0.000 0.216 101 G C 0.026 174.933 174.900 0.012 0.000 1.252 101 G CA 0.459 45.556 45.100 -0.006 0.000 0.751 101 G HN 0.228 nan 8.290 nan 0.000 0.527 102 K N 1.077 121.495 120.400 0.030 0.000 2.355 102 K HA 0.471 4.792 4.320 0.001 0.000 0.270 102 K C 0.331 176.973 176.600 0.068 0.000 1.003 102 K CA -0.025 56.288 56.287 0.044 0.000 0.957 102 K CB 0.973 33.514 32.500 0.070 0.000 0.939 102 K HN 0.431 nan 8.250 nan 0.000 0.482 103 L N 3.333 124.575 121.223 0.032 0.000 2.295 103 L HA 0.303 4.644 4.340 0.001 0.000 0.285 103 L C 1.238 178.121 176.870 0.022 0.000 1.035 103 L CA -0.287 54.574 54.840 0.035 0.000 0.806 103 L CB 0.722 42.780 42.059 -0.001 0.000 1.214 103 L HN 0.582 nan 8.230 nan 0.000 0.426 104 I N 0.051 120.647 120.570 0.043 0.000 4.139 104 I HA 0.578 4.748 4.170 0.001 0.000 0.335 104 I C 0.519 176.637 176.117 0.000 0.000 1.327 104 I CA -0.072 61.266 61.300 0.063 0.000 1.112 104 I CB 0.436 38.531 38.000 0.159 0.000 1.058 104 I HN 0.461 nan 8.210 nan 0.000 0.396 105 A N -0.124 122.606 122.820 -0.150 0.000 2.610 105 A HA 0.733 5.054 4.320 0.001 0.000 0.291 105 A C -1.987 175.371 177.584 -0.376 0.000 1.086 105 A CA -0.428 51.427 52.037 -0.304 0.000 0.677 105 A CB 0.727 19.306 19.000 -0.700 0.000 1.278 105 A HN 0.094 nan 8.150 nan 0.000 0.414 106 Y N 0.835 120.947 120.300 -0.313 0.000 2.326 106 Y HA 0.471 5.022 4.550 0.002 0.000 0.337 106 Y C -2.113 173.499 175.900 -0.479 0.000 1.023 106 Y CA -2.032 55.851 58.100 -0.363 0.000 1.143 106 Y CB 1.517 39.815 38.460 -0.269 0.000 1.183 106 Y HN 0.361 nan 8.280 nan 0.000 0.485 107 P HA 0.155 nan 4.420 nan 0.000 0.286 107 P C 0.343 177.443 177.300 -0.333 0.000 1.321 107 P CA 0.036 62.839 63.100 -0.494 0.000 0.790 107 P CB 0.863 32.117 31.700 -0.743 0.000 0.897 108 I N 2.203 122.663 120.570 -0.183 0.000 3.172 108 I HA 0.513 4.684 4.170 0.001 0.000 0.278 108 I C 0.114 176.206 176.117 -0.042 0.000 1.174 108 I CA 0.344 61.601 61.300 -0.071 0.000 1.445 108 I CB 0.436 38.470 38.000 0.056 0.000 1.175 108 I HN 0.240 nan 8.210 nan 0.000 0.447 109 A N 0.376 123.162 122.820 -0.056 0.000 2.547 109 A HA 0.686 5.007 4.320 0.001 0.000 0.297 109 A C -1.346 176.216 177.584 -0.038 0.000 1.056 109 A CA -0.479 51.542 52.037 -0.027 0.000 0.688 109 A CB 1.403 20.409 19.000 0.009 0.000 1.282 109 A HN -0.045 nan 8.150 nan 0.000 0.400 110 V N 2.062 121.972 119.914 -0.007 0.000 2.370 110 V HA 0.480 4.600 4.120 0.001 0.000 0.279 110 V C -0.232 175.906 176.094 0.074 0.000 1.029 110 V CA -0.216 62.101 62.300 0.028 0.000 0.870 110 V CB 0.873 32.754 31.823 0.096 0.000 0.984 110 V HN 0.912 nan 8.190 nan 0.000 0.451 111 E N 3.498 123.770 120.200 0.120 0.000 2.238 111 E HA 0.870 5.221 4.350 0.001 0.000 0.267 111 E C -0.554 176.176 176.600 0.216 0.000 0.887 111 E CA -0.753 55.751 56.400 0.173 0.000 0.769 111 E CB 2.554 32.441 29.700 0.310 0.000 1.187 111 E HN 0.802 nan 8.360 nan 0.000 0.416 112 A N 2.354 125.265 122.820 0.152 0.000 2.594 112 A HA 0.676 4.997 4.320 0.001 0.000 0.291 112 A C -1.390 176.227 177.584 0.055 0.000 1.105 112 A CA -0.782 51.339 52.037 0.139 0.000 0.694 112 A CB 0.973 20.038 19.000 0.108 0.000 1.291 112 A HN 0.521 nan 8.150 nan 0.000 0.410 113 L N 0.930 122.168 121.223 0.024 0.000 2.343 113 L HA 0.702 5.043 4.340 0.001 0.000 0.275 113 L C 0.348 177.222 176.870 0.006 0.000 1.056 113 L CA -0.242 54.591 54.840 -0.012 0.000 0.804 113 L CB 1.828 43.864 42.059 -0.038 0.000 1.203 113 L HN 0.727 nan 8.230 nan 0.000 0.440 114 S N 1.185 116.893 115.700 0.014 0.000 2.732 114 S HA 0.526 4.997 4.470 0.001 0.000 0.293 114 S C -1.061 173.539 174.600 0.001 0.000 1.159 114 S CA -0.704 57.511 58.200 0.024 0.000 0.847 114 S CB 1.876 65.122 63.200 0.076 0.000 1.169 114 S HN 0.423 nan 8.310 nan 0.000 0.501 115 L N 2.399 123.617 121.223 -0.008 0.000 2.276 115 L HA 0.530 4.871 4.340 0.001 0.000 0.286 115 L C -1.479 175.438 176.870 0.079 0.000 1.061 115 L CA -0.344 54.484 54.840 -0.021 0.000 0.807 115 L CB 0.146 42.158 42.059 -0.078 0.000 1.177 115 L HN 0.617 nan 8.230 nan 0.000 0.429 116 I N 6.512 127.095 120.570 0.021 0.000 2.359 116 I HA 0.212 4.383 4.170 0.001 0.000 0.284 116 I C -0.767 175.424 176.117 0.123 0.000 1.018 116 I CA -0.761 60.527 61.300 -0.020 0.000 1.173 116 I CB 0.847 38.633 38.000 -0.358 0.000 1.326 116 I HN 0.457 nan 8.210 nan 0.000 0.462 117 Y N 4.260 124.643 120.300 0.138 0.000 2.487 117 Y HA 0.507 5.058 4.550 0.003 0.000 0.337 117 Y C -0.177 175.942 175.900 0.366 0.000 1.076 117 Y CA -1.738 56.514 58.100 0.253 0.000 1.115 117 Y CB 0.597 39.117 38.460 0.100 0.000 1.235 117 Y HN 0.442 nan 8.280 nan 0.000 0.468 118 N N 2.796 121.682 118.700 0.310 0.000 2.406 118 N HA 0.068 4.809 4.740 0.001 0.000 0.251 118 N C 0.120 175.653 175.510 0.038 0.000 1.069 118 N CA -0.061 53.022 53.050 0.055 0.000 0.947 118 N CB 0.771 39.187 38.487 -0.118 0.000 1.111 118 N HN 0.858 nan 8.380 nan 0.000 0.497 119 K N 1.935 122.284 120.400 -0.085 0.000 2.585 119 K HA -0.094 4.227 4.320 0.001 0.000 0.194 119 K C -0.085 176.524 176.600 0.014 0.000 1.037 119 K CA 0.788 57.061 56.287 -0.024 0.000 0.964 119 K CB 0.453 32.881 32.500 -0.120 0.000 0.787 119 K HN 0.521 nan 8.250 nan 0.000 0.488 120 D N 0.089 120.485 120.400 -0.007 0.000 2.566 120 D HA 0.030 4.670 4.640 0.001 0.000 0.253 120 D C 1.743 178.045 176.300 0.003 0.000 0.992 120 D CA 0.549 54.543 54.000 -0.010 0.000 0.940 120 D CB 0.023 40.802 40.800 -0.034 0.000 1.095 120 D HN 0.018 nan 8.370 nan 0.000 0.480 121 L N -0.339 120.883 121.223 -0.002 0.000 2.217 121 L HA 0.042 4.383 4.340 0.001 0.000 0.211 121 L C 0.284 177.180 176.870 0.044 0.000 1.107 121 L CA 0.552 55.397 54.840 0.008 0.000 0.783 121 L CB 0.317 42.368 42.059 -0.012 0.000 0.919 121 L HN -0.033 nan 8.230 nan 0.000 0.442 122 L N -0.045 121.231 121.223 0.087 0.000 2.457 122 L HA 0.285 4.626 4.340 0.001 0.000 0.259 122 L C -1.697 175.280 176.870 0.177 0.000 1.377 122 L CA -0.988 53.923 54.840 0.119 0.000 0.887 122 L CB 1.143 43.289 42.059 0.145 0.000 1.085 122 L HN -0.275 nan 8.230 nan 0.000 0.509 123 P HA -0.119 nan 4.420 nan 0.000 0.216 123 P C -0.216 177.143 177.300 0.099 0.000 1.150 123 P CA 1.180 64.354 63.100 0.123 0.000 0.843 123 P CB 0.205 31.940 31.700 0.058 0.000 0.787 124 N N 1.063 119.774 118.700 0.017 0.000 2.699 124 N HA 0.217 4.958 4.740 0.001 0.000 0.232 124 N C -2.412 173.010 175.510 -0.147 0.000 1.027 124 N CA -1.436 51.572 53.050 -0.070 0.000 0.920 124 N CB 0.674 39.133 38.487 -0.047 0.000 1.148 124 N HN 0.207 nan 8.380 nan 0.000 0.509 125 P HA 0.097 nan 4.420 nan 0.000 0.265 125 P C -2.340 174.804 177.300 -0.259 0.000 1.193 125 P CA -0.637 62.212 63.100 -0.420 0.000 0.765 125 P CB -0.067 31.062 31.700 -0.952 0.000 0.823 126 P HA 0.069 nan 4.420 nan 0.000 0.270 126 P C 0.442 177.638 177.300 -0.174 0.000 1.227 126 P CA 0.043 63.057 63.100 -0.143 0.000 0.788 126 P CB 0.694 32.324 31.700 -0.117 0.000 0.926 127 K N -0.671 119.651 120.400 -0.130 0.000 2.370 127 K HA 0.146 4.467 4.320 0.001 0.000 0.194 127 K C 0.652 177.185 176.600 -0.111 0.000 1.070 127 K CA 0.743 56.956 56.287 -0.124 0.000 0.998 127 K CB -0.149 32.300 32.500 -0.086 0.000 0.911 127 K HN 0.685 nan 8.250 nan 0.000 0.533 128 T N -3.929 110.573 114.554 -0.086 0.000 2.893 128 T HA 0.286 4.637 4.350 0.001 0.000 0.291 128 T C 0.558 175.246 174.700 -0.019 0.000 1.028 128 T CA -0.818 61.265 62.100 -0.029 0.000 0.995 128 T CB 1.100 69.988 68.868 0.034 0.000 1.051 128 T HN 0.118 nan 8.240 nan 0.000 0.470 129 W N 0.914 122.169 121.300 -0.076 0.000 2.374 129 W HA 0.017 4.678 4.660 0.002 0.000 0.288 129 W C 2.056 178.642 176.519 0.112 0.000 1.218 129 W CA 0.976 58.254 57.345 -0.112 0.000 1.245 129 W CB -0.118 29.028 29.460 -0.523 0.000 1.126 129 W HN 0.844 nan 8.180 nan 0.000 0.545 130 E N -0.081 120.309 120.200 0.317 0.000 2.150 130 E HA -0.200 4.151 4.350 0.001 0.000 0.193 130 E C 1.615 178.389 176.600 0.290 0.000 0.985 130 E CA 1.335 58.008 56.400 0.456 0.000 0.814 130 E CB -0.316 29.553 29.700 0.280 0.000 0.752 130 E HN 0.327 nan 8.360 nan 0.000 0.466 131 E N 0.029 120.329 120.200 0.165 0.000 2.268 131 E HA -0.119 4.232 4.350 0.001 0.000 0.195 131 E C 1.738 178.391 176.600 0.089 0.000 0.995 131 E CA 0.340 56.795 56.400 0.091 0.000 0.836 131 E CB -0.012 29.706 29.700 0.030 0.000 0.763 131 E HN 0.268 nan 8.360 nan 0.000 0.491 132 I N 0.969 121.619 120.570 0.133 0.000 2.142 132 I HA -0.225 3.946 4.170 0.001 0.000 0.240 132 I C -0.940 175.194 176.117 0.029 0.000 1.078 132 I CA 1.154 62.518 61.300 0.106 0.000 1.343 132 I CB -0.865 37.253 38.000 0.196 0.000 1.046 132 I HN 0.084 nan 8.210 nan 0.000 0.405 133 P HA -0.231 nan 4.420 nan 0.000 0.217 133 P C 1.171 178.456 177.300 -0.024 0.000 1.151 133 P CA 2.010 64.806 63.100 -0.507 0.000 0.849 133 P CB -0.053 31.310 31.700 -0.561 0.000 0.787 134 A N -1.440 121.405 122.820 0.040 0.000 2.030 134 A HA -0.015 4.306 4.320 0.001 0.000 0.215 134 A C 1.985 179.621 177.584 0.087 0.000 1.164 134 A CA 0.660 52.748 52.037 0.086 0.000 0.697 134 A CB -1.315 17.722 19.000 0.062 0.000 0.827 134 A HN 0.163 nan 8.150 nan 0.000 0.457 135 L N -0.127 121.141 121.223 0.076 0.000 2.313 135 L HA 0.002 4.343 4.340 0.001 0.000 0.214 135 L C 1.551 178.475 176.870 0.089 0.000 1.119 135 L CA 2.190 57.070 54.840 0.067 0.000 0.809 135 L CB -0.222 41.866 42.059 0.049 0.000 0.933 135 L HN 0.446 nan 8.230 nan 0.000 0.449 136 D N -0.796 119.687 120.400 0.139 0.000 2.249 136 D HA -0.175 4.466 4.640 0.001 0.000 0.205 136 D C 2.220 178.603 176.300 0.138 0.000 0.962 136 D CA 1.020 55.127 54.000 0.177 0.000 0.860 136 D CB 0.061 41.069 40.800 0.347 0.000 0.955 136 D HN 0.471 nan 8.370 nan 0.000 0.505 137 K N 0.654 121.142 120.400 0.146 0.000 2.062 137 K HA -0.177 4.144 4.320 0.001 0.000 0.205 137 K C 1.904 178.535 176.600 0.051 0.000 1.051 137 K CA 1.502 57.842 56.287 0.087 0.000 0.941 137 K CB -0.308 32.257 32.500 0.107 0.000 0.719 137 K HN 0.184 nan 8.250 nan 0.000 0.440 138 E N 0.972 121.203 120.200 0.053 0.000 2.285 138 E HA -0.078 4.273 4.350 0.001 0.000 0.194 138 E C 1.994 178.612 176.600 0.030 0.000 0.997 138 E CA 0.549 56.971 56.400 0.035 0.000 0.845 138 E CB -0.100 29.620 29.700 0.034 0.000 0.782 138 E HN 0.373 nan 8.360 nan 0.000 0.491 139 L N 0.159 121.406 121.223 0.039 0.000 2.121 139 L HA 0.083 4.424 4.340 0.001 0.000 0.200 139 L C 2.314 179.198 176.870 0.023 0.000 1.077 139 L CA 0.762 55.621 54.840 0.032 0.000 0.766 139 L CB -0.065 42.021 42.059 0.045 0.000 0.931 139 L HN 0.027 nan 8.230 nan 0.000 0.452 140 K N 0.135 120.550 120.400 0.025 0.000 2.520 140 K HA -0.170 4.151 4.320 0.001 0.000 0.197 140 K C 1.619 178.219 176.600 -0.001 0.000 1.044 140 K CA 1.048 57.339 56.287 0.007 0.000 0.938 140 K CB -0.025 32.470 32.500 -0.009 0.000 0.767 140 K HN 0.372 nan 8.250 nan 0.000 0.481 141 A N 0.150 122.972 122.820 0.004 0.000 1.984 141 A HA -0.025 4.296 4.320 0.001 0.000 0.214 141 A C 1.156 178.740 177.584 0.000 0.000 1.173 141 A CA 0.758 52.796 52.037 0.001 0.000 0.673 141 A CB 0.044 19.047 19.000 0.005 0.000 0.830 141 A HN 0.229 nan 8.150 nan 0.000 0.453 142 K N -0.480 119.922 120.400 0.003 0.000 2.520 142 K HA 0.393 4.714 4.320 0.001 0.000 0.205 142 K C 1.028 177.625 176.600 -0.004 0.000 1.035 142 K CA 0.510 56.796 56.287 -0.000 0.000 1.188 142 K CB 0.073 32.573 32.500 0.001 0.000 0.894 142 K HN 0.515 nan 8.250 nan 0.000 0.497 143 G N 0.557 109.355 108.800 -0.004 0.000 2.320 143 G HA2 -0.327 3.634 3.960 0.001 0.000 0.242 143 G HA3 -0.327 3.634 3.960 0.001 0.000 0.242 143 G C 0.092 174.989 174.900 -0.005 0.000 1.033 143 G CA 0.106 45.202 45.100 -0.006 0.000 0.620 143 G HN 0.265 nan 8.290 nan 0.000 0.517 144 K N 1.134 121.533 120.400 -0.002 0.000 2.144 144 K HA 0.672 4.992 4.320 0.001 0.000 0.270 144 K C 0.486 177.097 176.600 0.018 0.000 1.005 144 K CA 0.367 56.655 56.287 0.001 0.000 0.932 144 K CB 1.530 34.027 32.500 -0.005 0.000 1.021 144 K HN 0.308 nan 8.250 nan 0.000 0.462 145 S N 1.150 116.866 115.700 0.027 0.000 2.617 145 S HA 0.552 5.023 4.470 0.001 0.000 0.283 145 S C 0.862 175.509 174.600 0.078 0.000 1.189 145 S CA -0.148 58.083 58.200 0.053 0.000 1.036 145 S CB 1.302 64.535 63.200 0.054 0.000 1.014 145 S HN 0.571 nan 8.310 nan 0.000 0.522 146 A N 3.219 126.102 122.820 0.106 0.000 1.854 146 A HA 0.350 4.671 4.320 0.001 0.000 0.214 146 A C 0.645 178.311 177.584 0.137 0.000 1.192 146 A CA 1.073 53.180 52.037 0.116 0.000 0.611 146 A CB -0.580 18.500 19.000 0.133 0.000 0.832 146 A HN 0.972 nan 8.150 nan 0.000 0.442 147 L N -3.217 118.105 121.223 0.166 0.000 2.403 147 L HA 0.849 5.189 4.340 0.001 0.000 0.253 147 L C -1.029 175.971 176.870 0.217 0.000 1.045 147 L CA -0.571 54.393 54.840 0.206 0.000 0.845 147 L CB 2.122 44.316 42.059 0.224 0.000 1.447 147 L HN 0.366 nan 8.230 nan 0.000 0.411 148 M N 3.060 122.818 119.600 0.264 0.000 2.363 148 M HA 0.516 4.997 4.480 0.001 0.000 0.256 148 M C -2.142 174.277 176.300 0.198 0.000 1.005 148 M CA -0.232 55.163 55.300 0.159 0.000 0.890 148 M CB 1.044 33.696 32.600 0.087 0.000 2.101 148 M HN 0.625 nan 8.290 nan 0.000 0.476 149 F N 1.601 121.550 119.950 -0.002 0.000 2.685 149 F HA 0.649 5.176 4.527 0.001 0.000 0.315 149 F C -0.643 175.047 175.800 -0.182 0.000 1.126 149 F CA -1.280 56.653 58.000 -0.112 0.000 0.950 149 F CB 0.770 39.764 39.000 -0.010 0.000 1.360 149 F HN 0.534 nan 8.300 nan 0.000 0.469 150 N N 1.871 120.335 118.700 -0.394 0.000 2.418 150 N HA 0.043 4.784 4.740 0.001 0.000 0.277 150 N C 0.329 175.728 175.510 -0.186 0.000 1.317 150 N CA 0.290 53.083 53.050 -0.428 0.000 0.922 150 N CB 0.268 38.280 38.487 -0.791 0.000 1.194 150 N HN 0.814 nan 8.380 nan 0.000 0.485 151 L N 2.059 123.150 121.223 -0.220 0.000 2.509 151 L HA 0.012 4.352 4.340 0.001 0.000 0.222 151 L C 1.704 178.613 176.870 0.064 0.000 1.123 151 L CA 0.258 55.037 54.840 -0.101 0.000 0.856 151 L CB -0.051 41.894 42.059 -0.189 0.000 0.985 151 L HN 0.478 nan 8.230 nan 0.000 0.456 152 Q N 0.101 119.940 119.800 0.066 0.000 2.230 152 Q HA 0.014 4.355 4.340 0.001 0.000 0.202 152 Q C 0.366 176.468 176.000 0.171 0.000 0.963 152 Q CA 0.893 56.756 55.803 0.101 0.000 0.866 152 Q CB 0.114 28.897 28.738 0.075 0.000 0.931 152 Q HN 0.350 nan 8.270 nan 0.000 0.452 153 E N 1.124 121.495 120.200 0.285 0.000 2.113 153 E HA 0.144 4.495 4.350 0.001 0.000 0.273 153 E C -1.723 175.114 176.600 0.395 0.000 0.924 153 E CA -2.068 54.524 56.400 0.319 0.000 0.764 153 E CB 1.725 31.679 29.700 0.423 0.000 1.104 153 E HN -0.072 nan 8.360 nan 0.000 0.406 154 P HA -0.248 nan 4.420 nan 0.000 0.217 154 P C 1.415 178.981 177.300 0.443 0.000 1.151 154 P CA 1.210 64.533 63.100 0.372 0.000 0.849 154 P CB 0.052 32.006 31.700 0.424 0.000 0.787 155 Y N 0.434 120.713 120.300 -0.036 0.000 2.173 155 Y HA -0.248 4.302 4.550 0.001 0.000 0.282 155 Y C 1.990 177.923 175.900 0.056 0.000 1.192 155 Y CA 1.775 59.809 58.100 -0.109 0.000 1.176 155 Y CB -1.196 36.946 38.460 -0.530 0.000 0.969 155 Y HN -0.185 nan 8.280 nan 0.000 0.519 156 F N -0.956 119.216 119.950 0.369 0.000 2.710 156 F HA -0.024 4.504 4.527 0.002 0.000 0.298 156 F C 2.259 178.232 175.800 0.289 0.000 1.137 156 F CA 1.257 59.451 58.000 0.323 0.000 1.444 156 F CB -0.448 38.903 39.000 0.585 0.000 1.111 156 F HN 0.102 nan 8.300 nan 0.000 0.580 157 T N -4.440 110.415 114.554 0.502 0.000 3.022 157 T HA -0.099 4.252 4.350 0.001 0.000 0.250 157 T C 1.770 176.604 174.700 0.223 0.000 1.060 157 T CA -0.228 62.083 62.100 0.350 0.000 1.013 157 T CB -0.567 68.508 68.868 0.347 0.000 0.982 157 T HN 0.478 nan 8.240 nan 0.000 0.508 158 W N 2.845 124.223 121.300 0.129 0.000 2.342 158 W HA -0.034 4.626 4.660 0.001 0.000 0.297 158 W C -1.732 174.771 176.519 -0.026 0.000 1.213 158 W CA 0.832 58.226 57.345 0.081 0.000 1.251 158 W CB -0.865 28.711 29.460 0.194 0.000 1.136 158 W HN 0.287 nan 8.180 nan 0.000 0.526 159 P HA -0.217 nan 4.420 nan 0.000 0.216 159 P C 2.063 179.273 177.300 -0.151 0.000 1.150 159 P CA 1.654 64.727 63.100 -0.046 0.000 0.837 159 P CB -0.449 31.283 31.700 0.054 0.000 0.786 160 L N -1.155 119.923 121.223 -0.242 0.000 2.044 160 L HA -0.094 4.247 4.340 0.001 0.000 0.205 160 L C 2.277 178.866 176.870 -0.467 0.000 1.075 160 L CA 1.484 56.011 54.840 -0.522 0.000 0.747 160 L CB -0.578 40.931 42.059 -0.917 0.000 0.903 160 L HN -0.118 nan 8.230 nan 0.000 0.435 161 I N 0.147 120.445 120.570 -0.454 0.000 2.208 161 I HA -0.285 3.885 4.170 0.001 0.000 0.245 161 I C 2.527 178.292 176.117 -0.587 0.000 1.097 161 I CA 1.358 62.370 61.300 -0.480 0.000 1.363 161 I CB -0.352 37.357 38.000 -0.486 0.000 1.051 161 I HN 0.291 nan 8.210 nan 0.000 0.413 162 A N 0.209 122.535 122.820 -0.825 0.000 2.169 162 A HA 0.199 4.520 4.320 0.001 0.000 0.212 162 A C 2.459 179.872 177.584 -0.286 0.000 1.153 162 A CA 0.937 52.574 52.037 -0.667 0.000 0.756 162 A CB -0.445 18.016 19.000 -0.899 0.000 0.813 162 A HN 0.378 nan 8.150 nan 0.000 0.471 163 A N 0.252 122.953 122.820 -0.197 0.000 1.873 163 A HA -0.238 4.082 4.320 0.001 0.000 0.218 163 A C 1.708 179.282 177.584 -0.016 0.000 1.193 163 A CA 2.110 54.122 52.037 -0.041 0.000 0.629 163 A CB -0.447 18.595 19.000 0.070 0.000 0.826 163 A HN 0.372 nan 8.150 nan 0.000 0.447 164 D N -2.565 117.841 120.400 0.009 0.000 2.358 164 D HA 0.359 5.000 4.640 0.001 0.000 0.224 164 D C 0.936 177.212 176.300 -0.039 0.000 1.123 164 D CA 1.000 54.973 54.000 -0.046 0.000 0.833 164 D CB 0.172 40.911 40.800 -0.102 0.000 0.946 164 D HN 0.493 nan 8.370 nan 0.000 0.505 165 G N -1.236 107.539 108.800 -0.041 0.000 2.977 165 G HA2 -0.061 3.900 3.960 0.001 0.000 0.211 165 G HA3 -0.061 3.900 3.960 0.001 0.000 0.211 165 G C 0.785 175.697 174.900 0.021 0.000 0.994 165 G CA -0.167 44.936 45.100 0.006 0.000 0.795 165 G HN 0.464 nan 8.290 nan 0.000 0.518 166 G N 0.477 109.191 108.800 -0.143 0.000 2.491 166 G HA2 0.619 4.580 3.960 0.001 0.000 0.242 166 G HA3 0.619 4.580 3.960 0.001 0.000 0.242 166 G C -0.198 174.654 174.900 -0.079 0.000 1.266 166 G CA 0.694 45.644 45.100 -0.250 0.000 0.844 166 G HN 1.328 nan 8.290 nan 0.000 0.571 167 Y N -1.608 118.726 120.300 0.057 0.000 2.728 167 Y HA 0.762 5.313 4.550 0.001 0.000 0.330 167 Y C 0.686 176.805 175.900 0.364 0.000 1.234 167 Y CA -0.735 57.530 58.100 0.274 0.000 1.070 167 Y CB 0.902 39.441 38.460 0.132 0.000 1.300 167 Y HN 0.629 nan 8.280 nan 0.000 0.467 168 A N 0.374 123.328 122.820 0.224 0.000 2.051 168 A HA 0.551 4.871 4.320 0.001 0.000 0.218 168 A C -0.656 176.583 177.584 -0.576 0.000 1.575 168 A CA 0.525 52.204 52.037 -0.597 0.000 0.700 168 A CB -0.180 17.943 19.000 -1.462 0.000 1.245 168 A HN 0.525 nan 8.150 nan 0.000 0.536 169 F N -0.442 119.583 119.950 0.124 0.000 2.565 169 F HA 0.594 5.122 4.527 0.001 0.000 0.313 169 F C -0.076 175.949 175.800 0.376 0.000 1.091 169 F CA -1.007 57.139 58.000 0.243 0.000 0.915 169 F CB 1.877 40.919 39.000 0.071 0.000 1.208 169 F HN -0.002 nan 8.300 nan 0.000 0.453 170 K N 1.356 122.038 120.400 0.470 0.000 2.218 170 K HA 0.261 4.582 4.320 0.001 0.000 0.276 170 K C -1.626 175.161 176.600 0.311 0.000 1.022 170 K CA -0.247 56.158 56.287 0.197 0.000 0.946 170 K CB 0.399 32.909 32.500 0.018 0.000 1.000 170 K HN 0.549 nan 8.250 nan 0.000 0.468 171 Y N 3.427 123.732 120.300 0.008 0.000 2.404 171 Y HA 0.302 4.853 4.550 0.002 0.000 0.344 171 Y C -0.728 175.090 175.900 -0.136 0.000 0.970 171 Y CA -0.442 57.529 58.100 -0.216 0.000 1.180 171 Y CB 0.792 39.033 38.460 -0.365 0.000 1.138 171 Y HN 0.531 nan 8.280 nan 0.000 0.510 172 E N 5.988 125.961 120.200 -0.379 0.000 2.199 172 E HA 0.112 4.463 4.350 0.001 0.000 0.265 172 E C -0.682 175.667 176.600 -0.418 0.000 0.882 172 E CA -0.604 55.623 56.400 -0.289 0.000 0.759 172 E CB 1.065 30.680 29.700 -0.141 0.000 1.148 172 E HN 0.860 nan 8.360 nan 0.000 0.412 173 N N 2.894 121.389 118.700 -0.340 0.000 2.767 173 N HA -0.337 4.404 4.740 0.001 0.000 0.304 173 N C 0.679 175.969 175.510 -0.366 0.000 1.141 173 N CA 1.414 54.289 53.050 -0.291 0.000 0.772 173 N CB -0.617 37.772 38.487 -0.163 0.000 0.993 173 N HN 0.815 nan 8.380 nan 0.000 0.579 174 G N 1.766 110.272 108.800 -0.490 0.000 2.304 174 G HA2 -0.356 3.605 3.960 0.001 0.000 0.252 174 G HA3 -0.356 3.605 3.960 0.001 0.000 0.252 174 G C -0.014 174.629 174.900 -0.428 0.000 1.014 174 G CA 1.350 46.229 45.100 -0.369 0.000 0.619 174 G HN 1.156 nan 8.290 nan 0.000 0.525 175 K N -1.610 118.387 120.400 -0.673 0.000 2.579 175 K HA 0.632 4.953 4.320 0.001 0.000 0.284 175 K C -1.125 175.305 176.600 -0.284 0.000 0.990 175 K CA -1.289 54.804 56.287 -0.323 0.000 0.880 175 K CB 0.764 33.197 32.500 -0.112 0.000 1.488 175 K HN 0.045 nan 8.250 nan 0.000 0.425 176 Y N 1.238 121.630 120.300 0.154 0.000 2.359 176 Y HA 0.108 4.659 4.550 0.001 0.000 0.334 176 Y C 0.207 176.137 175.900 0.049 0.000 1.058 176 Y CA 0.036 58.239 58.100 0.171 0.000 1.244 176 Y CB 0.854 39.389 38.460 0.125 0.000 1.187 176 Y HN 0.572 nan 8.280 nan 0.000 0.510 177 D N 5.281 125.827 120.400 0.243 0.000 2.352 177 D HA -0.004 4.637 4.640 0.001 0.000 0.245 177 D C 1.189 177.645 176.300 0.260 0.000 1.224 177 D CA -0.138 53.970 54.000 0.179 0.000 0.879 177 D CB 0.670 41.564 40.800 0.156 0.000 1.057 177 D HN 0.584 nan 8.370 nan 0.000 0.491 178 I N 1.561 122.211 120.570 0.133 0.000 2.916 178 I HA -0.107 4.064 4.170 0.001 0.000 0.267 178 I C 0.978 177.270 176.117 0.291 0.000 1.263 178 I CA 0.838 62.215 61.300 0.128 0.000 1.471 178 I CB -0.506 37.484 38.000 -0.016 0.000 1.089 178 I HN 0.091 nan 8.210 nan 0.000 0.468 179 K N 0.906 121.441 120.400 0.225 0.000 2.334 179 K HA 0.132 4.453 4.320 0.001 0.000 0.195 179 K C 0.119 176.844 176.600 0.208 0.000 1.045 179 K CA 0.323 56.724 56.287 0.190 0.000 1.004 179 K CB -0.133 32.441 32.500 0.125 0.000 0.837 179 K HN 0.327 nan 8.250 nan 0.000 0.510 180 D N 0.986 121.542 120.400 0.262 0.000 2.412 180 D HA 0.196 4.837 4.640 0.001 0.000 0.224 180 D C -1.157 175.360 176.300 0.361 0.000 1.093 180 D CA -0.294 53.873 54.000 0.279 0.000 0.850 180 D CB 0.687 41.647 40.800 0.266 0.000 1.046 180 D HN -0.320 nan 8.370 nan 0.000 0.507 181 V N 2.609 122.647 119.914 0.208 0.000 2.735 181 V HA 0.637 4.758 4.120 0.001 0.000 0.310 181 V C 1.056 176.967 176.094 -0.306 0.000 1.061 181 V CA -0.798 61.506 62.300 0.006 0.000 0.913 181 V CB 2.179 33.951 31.823 -0.085 0.000 1.005 181 V HN 0.638 nan 8.190 nan 0.000 0.428 182 G N 1.543 109.809 108.800 -0.890 0.000 3.936 182 G HA2 0.251 4.212 3.960 0.001 0.000 0.296 182 G HA3 0.251 4.212 3.960 0.001 0.000 0.296 182 G C 0.873 175.448 174.900 -0.542 0.000 1.121 182 G CA 0.623 44.882 45.100 -1.401 0.000 0.899 182 G HN 0.834 nan 8.290 nan 0.000 0.542 183 V N -3.053 116.739 119.914 -0.204 0.000 3.306 183 V HA 0.138 4.259 4.120 0.001 0.000 0.264 183 V C 1.242 177.291 176.094 -0.075 0.000 1.149 183 V CA 1.739 64.022 62.300 -0.028 0.000 1.143 183 V CB 0.450 32.323 31.823 0.083 0.000 0.767 183 V HN 0.137 nan 8.190 nan 0.000 0.476 184 D N 0.977 121.312 120.400 -0.109 0.000 2.431 184 D HA 0.132 4.773 4.640 0.001 0.000 0.213 184 D C 0.580 176.836 176.300 -0.073 0.000 1.130 184 D CA -0.048 53.910 54.000 -0.069 0.000 0.834 184 D CB -0.156 40.619 40.800 -0.041 0.000 0.985 184 D HN 0.821 nan 8.370 nan 0.000 0.504 185 N N -0.442 118.188 118.700 -0.117 0.000 2.381 185 N HA 0.209 4.950 4.740 0.001 0.000 0.254 185 N C 1.231 176.713 175.510 -0.046 0.000 1.264 185 N CA 0.159 53.166 53.050 -0.072 0.000 0.942 185 N CB 0.454 38.897 38.487 -0.074 0.000 1.190 185 N HN -0.159 nan 8.380 nan 0.000 0.495 186 A N -0.212 122.596 122.820 -0.020 0.000 2.032 186 A HA -0.059 4.261 4.320 0.001 0.000 0.221 186 A C 2.003 179.579 177.584 -0.014 0.000 1.165 186 A CA 1.864 53.894 52.037 -0.011 0.000 0.645 186 A CB -1.618 17.380 19.000 -0.004 0.000 0.807 186 A HN 0.832 nan 8.150 nan 0.000 0.453 187 G N -0.884 107.902 108.800 -0.024 0.000 2.403 187 G HA2 0.114 4.075 3.960 0.001 0.000 0.216 187 G HA3 0.114 4.075 3.960 0.001 0.000 0.216 187 G C 1.724 176.596 174.900 -0.047 0.000 1.154 187 G CA 1.156 46.240 45.100 -0.026 0.000 0.784 187 G HN 0.743 nan 8.290 nan 0.000 0.538 188 A N 1.256 124.018 122.820 -0.098 0.000 1.877 188 A HA -0.027 4.294 4.320 0.001 0.000 0.216 188 A C 2.297 179.830 177.584 -0.086 0.000 1.186 188 A CA 1.963 53.912 52.037 -0.146 0.000 0.620 188 A CB -0.379 18.528 19.000 -0.154 0.000 0.822 188 A HN 0.362 nan 8.150 nan 0.000 0.443 189 K N -0.241 120.133 120.400 -0.043 0.000 2.097 189 K HA -0.053 4.268 4.320 0.001 0.000 0.206 189 K C 2.288 178.900 176.600 0.021 0.000 1.049 189 K CA 1.071 57.350 56.287 -0.014 0.000 0.933 189 K CB -0.367 32.131 32.500 -0.003 0.000 0.717 189 K HN 0.437 nan 8.250 nan 0.000 0.442 190 A N 1.508 124.366 122.820 0.063 0.000 1.940 190 A HA -0.127 4.194 4.320 0.001 0.000 0.219 190 A C 2.428 180.135 177.584 0.204 0.000 1.176 190 A CA 2.029 54.174 52.037 0.181 0.000 0.631 190 A CB -1.201 17.922 19.000 0.204 0.000 0.814 190 A HN 0.440 nan 8.150 nan 0.000 0.446 191 G N -0.485 108.343 108.800 0.047 0.000 2.414 191 G HA2 -0.099 3.862 3.960 0.001 0.000 0.215 191 G HA3 -0.099 3.862 3.960 0.001 0.000 0.215 191 G C 1.426 176.156 174.900 -0.283 0.000 1.188 191 G CA 1.077 45.993 45.100 -0.306 0.000 0.783 191 G HN 0.421 nan 8.290 nan 0.000 0.537 192 L N 1.097 122.234 121.223 -0.143 0.000 2.131 192 L HA 0.038 4.379 4.340 0.001 0.000 0.210 192 L C 2.869 179.709 176.870 -0.051 0.000 1.092 192 L CA 2.055 56.843 54.840 -0.086 0.000 0.759 192 L CB -0.867 41.167 42.059 -0.040 0.000 0.903 192 L HN 0.176 nan 8.230 nan 0.000 0.435 193 T N -1.096 113.448 114.554 -0.017 0.000 2.737 193 T HA -0.187 4.164 4.350 0.001 0.000 0.265 193 T C 1.639 176.344 174.700 0.008 0.000 1.038 193 T CA 1.587 63.695 62.100 0.013 0.000 1.144 193 T CB -0.469 68.431 68.868 0.053 0.000 0.866 193 T HN 0.311 nan 8.240 nan 0.000 0.434 194 F N 1.672 121.532 119.950 -0.151 0.000 2.065 194 F HA -0.154 4.374 4.527 0.001 0.000 0.298 194 F C 2.086 177.772 175.800 -0.190 0.000 1.112 194 F CA 1.191 59.074 58.000 -0.195 0.000 1.212 194 F CB -0.546 38.163 39.000 -0.485 0.000 0.975 194 F HN 0.046 nan 8.300 nan 0.000 0.476 195 L N -0.170 121.023 121.223 -0.049 0.000 2.042 195 L HA -0.197 4.144 4.340 0.001 0.000 0.210 195 L C 2.104 178.949 176.870 -0.043 0.000 1.076 195 L CA 1.684 56.495 54.840 -0.047 0.000 0.749 195 L CB -0.802 41.227 42.059 -0.050 0.000 0.893 195 L HN 0.073 nan 8.230 nan 0.000 0.432 196 V N -0.494 119.392 119.914 -0.046 0.000 2.548 196 V HA -0.215 3.906 4.120 0.001 0.000 0.249 196 V C 2.151 178.214 176.094 -0.051 0.000 1.055 196 V CA 1.742 64.022 62.300 -0.033 0.000 1.065 196 V CB -0.741 31.069 31.823 -0.021 0.000 0.681 196 V HN 0.456 nan 8.190 nan 0.000 0.462 197 D N -0.102 120.238 120.400 -0.100 0.000 2.183 197 D HA -0.052 4.588 4.640 0.001 0.000 0.203 197 D C 2.167 178.394 176.300 -0.123 0.000 0.969 197 D CA 0.843 54.768 54.000 -0.124 0.000 0.842 197 D CB -0.041 40.641 40.800 -0.196 0.000 0.957 197 D HN 0.310 nan 8.370 nan 0.000 0.484 198 L N 0.494 121.609 121.223 -0.179 0.000 1.989 198 L HA -0.186 4.155 4.340 0.001 0.000 0.211 198 L C 2.456 179.388 176.870 0.104 0.000 1.071 198 L CA 0.978 55.774 54.840 -0.073 0.000 0.749 198 L CB -0.274 41.767 42.059 -0.030 0.000 0.890 198 L HN 0.042 nan 8.230 nan 0.000 0.431 199 I N -0.297 120.297 120.570 0.040 0.000 2.142 199 I HA -0.332 3.838 4.170 0.001 0.000 0.240 199 I C 2.593 178.722 176.117 0.020 0.000 1.078 199 I CA 1.385 62.704 61.300 0.032 0.000 1.343 199 I CB -0.542 37.461 38.000 0.004 0.000 1.046 199 I HN 0.272 nan 8.210 nan 0.000 0.405 200 K N 1.672 122.075 120.400 0.006 0.000 2.293 200 K HA -0.202 4.119 4.320 0.001 0.000 0.204 200 K C 0.740 177.344 176.600 0.007 0.000 1.045 200 K CA 1.891 58.178 56.287 -0.001 0.000 0.933 200 K CB -0.357 32.137 32.500 -0.010 0.000 0.736 200 K HN 0.526 nan 8.250 nan 0.000 0.463 201 N N 0.554 119.280 118.700 0.043 0.000 2.234 201 N HA 0.062 4.803 4.740 0.001 0.000 0.227 201 N C -0.990 174.472 175.510 -0.081 0.000 1.151 201 N CA -0.328 52.750 53.050 0.048 0.000 0.865 201 N CB 0.713 39.308 38.487 0.181 0.000 1.066 201 N HN -0.009 nan 8.380 nan 0.000 0.515 202 K N 0.603 120.967 120.400 -0.061 0.000 3.393 202 K HA -0.207 4.114 4.320 0.001 0.000 0.272 202 K C -0.745 175.715 176.600 -0.232 0.000 1.004 202 K CA 0.702 56.917 56.287 -0.120 0.000 0.764 202 K CB -2.074 30.348 32.500 -0.129 0.000 1.373 202 K HN 0.613 nan 8.250 nan 0.000 0.458 203 H N -0.740 118.330 119.070 0.001 0.000 2.672 203 H HA 0.336 4.893 4.556 0.001 0.000 0.277 203 H C 0.768 176.120 175.328 0.039 0.000 1.074 203 H CA 0.643 56.706 56.048 0.025 0.000 1.173 203 H CB 0.434 30.215 29.762 0.031 0.000 1.558 203 H HN 0.532 nan 8.280 nan 0.000 0.539 204 M N -2.000 117.652 119.600 0.087 0.000 3.070 204 M HA 0.240 4.721 4.480 0.001 0.000 0.244 204 M C -2.291 174.009 176.300 -0.001 0.000 0.841 204 M CA -0.904 54.422 55.300 0.043 0.000 0.809 204 M CB 1.285 33.921 32.600 0.060 0.000 1.604 204 M HN -0.235 nan 8.290 nan 0.000 0.582 205 N N 0.826 119.510 118.700 -0.028 0.000 2.473 205 N HA 0.722 5.463 4.740 0.001 0.000 0.291 205 N C 0.584 176.060 175.510 -0.056 0.000 1.083 205 N CA 0.514 53.543 53.050 -0.036 0.000 0.951 205 N CB 2.055 40.522 38.487 -0.034 0.000 1.164 205 N HN 0.772 nan 8.380 nan 0.000 0.480 206 A N 1.303 124.098 122.820 -0.041 0.000 2.239 206 A HA -0.094 4.227 4.320 0.001 0.000 0.209 206 A C 1.118 178.677 177.584 -0.041 0.000 1.171 206 A CA 0.943 52.955 52.037 -0.042 0.000 0.768 206 A CB -0.314 18.672 19.000 -0.022 0.000 0.790 206 A HN 0.797 nan 8.150 nan 0.000 0.478 207 D N -1.577 118.797 120.400 -0.042 0.000 2.417 207 D HA 0.002 4.643 4.640 0.001 0.000 0.207 207 D C 0.173 176.446 176.300 -0.046 0.000 1.075 207 D CA 0.329 54.309 54.000 -0.033 0.000 0.851 207 D CB -0.745 40.042 40.800 -0.021 0.000 0.976 207 D HN 0.102 nan 8.370 nan 0.000 0.505 208 T N 2.030 116.539 114.554 -0.075 0.000 2.939 208 T HA 0.248 4.599 4.350 0.001 0.000 0.319 208 T C -0.010 174.630 174.700 -0.101 0.000 1.082 208 T CA 0.521 62.565 62.100 -0.094 0.000 1.133 208 T CB 0.868 69.650 68.868 -0.143 0.000 1.019 208 T HN 0.446 nan 8.240 nan 0.000 0.548 209 D N 0.261 120.616 120.400 -0.075 0.000 2.904 209 D HA 0.169 4.809 4.640 0.001 0.000 0.290 209 D C 0.801 177.073 176.300 -0.048 0.000 1.180 209 D CA -0.818 53.156 54.000 -0.043 0.000 1.065 209 D CB -0.047 40.764 40.800 0.019 0.000 1.386 209 D HN 0.349 nan 8.370 nan 0.000 0.599 210 Y N 0.814 121.055 120.300 -0.098 0.000 2.089 210 Y HA -0.197 4.353 4.550 0.001 0.000 0.282 210 Y C 2.549 178.432 175.900 -0.027 0.000 1.139 210 Y CA 2.996 61.047 58.100 -0.083 0.000 1.123 210 Y CB -0.352 38.094 38.460 -0.023 0.000 0.980 210 Y HN 0.394 nan 8.280 nan 0.000 0.493 211 S N 0.616 116.443 115.700 0.212 0.000 2.354 211 S HA -0.285 4.186 4.470 0.001 0.000 0.219 211 S C 2.046 176.672 174.600 0.043 0.000 1.035 211 S CA 1.888 60.169 58.200 0.135 0.000 1.037 211 S CB -1.113 62.149 63.200 0.104 0.000 0.956 211 S HN 0.485 nan 8.310 nan 0.000 0.428 212 I N 2.503 123.085 120.570 0.021 0.000 2.145 212 I HA -0.311 3.859 4.170 0.001 0.000 0.244 212 I C 2.821 178.926 176.117 -0.019 0.000 1.075 212 I CA 1.546 62.845 61.300 -0.002 0.000 1.332 212 I CB -0.570 37.421 38.000 -0.014 0.000 1.033 212 I HN 0.377 nan 8.210 nan 0.000 0.410 213 A N -0.383 122.400 122.820 -0.061 0.000 1.968 213 A HA -0.206 4.114 4.320 0.001 0.000 0.217 213 A C 2.305 179.858 177.584 -0.052 0.000 1.169 213 A CA 1.537 53.533 52.037 -0.068 0.000 0.638 213 A CB -0.509 18.409 19.000 -0.137 0.000 0.812 213 A HN 0.510 nan 8.150 nan 0.000 0.446 214 E N -0.060 120.074 120.200 -0.109 0.000 2.107 214 E HA -0.052 4.299 4.350 0.001 0.000 0.191 214 E C 2.063 178.686 176.600 0.039 0.000 0.982 214 E CA 0.844 57.201 56.400 -0.072 0.000 0.809 214 E CB -0.194 29.453 29.700 -0.088 0.000 0.756 214 E HN 0.533 nan 8.360 nan 0.000 0.459 215 A N 1.233 124.072 122.820 0.033 0.000 1.873 215 A HA -0.041 4.280 4.320 0.001 0.000 0.215 215 A C 2.402 180.010 177.584 0.039 0.000 1.186 215 A CA 1.594 53.654 52.037 0.039 0.000 0.616 215 A CB -0.782 18.235 19.000 0.029 0.000 0.823 215 A HN 0.394 nan 8.150 nan 0.000 0.442 216 A N -1.094 121.750 122.820 0.040 0.000 1.883 216 A HA -0.080 4.241 4.320 0.001 0.000 0.217 216 A C 2.097 179.709 177.584 0.047 0.000 1.186 216 A CA 1.717 53.776 52.037 0.036 0.000 0.624 216 A CB -0.759 18.265 19.000 0.042 0.000 0.822 216 A HN 0.658 nan 8.150 nan 0.000 0.444 217 F N 1.088 121.022 119.950 -0.028 0.000 2.084 217 F HA -0.145 4.383 4.527 0.003 0.000 0.296 217 F C 2.069 177.851 175.800 -0.030 0.000 1.111 217 F CA 2.100 60.084 58.000 -0.026 0.000 1.224 217 F CB -0.445 38.530 39.000 -0.042 0.000 0.991 217 F HN 0.289 nan 8.300 nan 0.000 0.471 218 N N -0.142 118.663 118.700 0.175 0.000 2.364 218 N HA -0.158 4.583 4.740 0.001 0.000 0.183 218 N C 1.366 176.857 175.510 -0.032 0.000 1.022 218 N CA 0.603 53.699 53.050 0.077 0.000 0.883 218 N CB -0.122 38.431 38.487 0.110 0.000 0.965 218 N HN 0.335 nan 8.380 nan 0.000 0.438 219 K N -0.005 120.371 120.400 -0.040 0.000 2.444 219 K HA 0.042 4.362 4.320 0.001 0.000 0.193 219 K C 0.931 177.476 176.600 -0.092 0.000 1.024 219 K CA 0.231 56.490 56.287 -0.047 0.000 1.077 219 K CB 0.467 32.954 32.500 -0.022 0.000 0.833 219 K HN 0.229 nan 8.250 nan 0.000 0.517 220 G N 1.631 110.325 108.800 -0.176 0.000 2.179 220 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 220 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 220 G C 0.534 175.342 174.900 -0.153 0.000 0.977 220 G CA 0.623 45.593 45.100 -0.215 0.000 0.641 220 G HN 0.479 nan 8.290 nan 0.000 0.533 221 E N -0.559 119.579 120.200 -0.103 0.000 2.285 221 E HA 0.102 4.453 4.350 0.001 0.000 0.194 221 E C 1.080 177.659 176.600 -0.034 0.000 0.997 221 E CA 1.071 57.438 56.400 -0.054 0.000 0.845 221 E CB 0.236 29.920 29.700 -0.027 0.000 0.782 221 E HN 0.341 nan 8.360 nan 0.000 0.491 222 T N -0.898 113.633 114.554 -0.038 0.000 2.824 222 T HA 0.452 4.803 4.350 0.001 0.000 0.282 222 T C 0.649 175.361 174.700 0.019 0.000 0.993 222 T CA -0.163 61.958 62.100 0.035 0.000 0.967 222 T CB 1.563 70.501 68.868 0.117 0.000 0.960 222 T HN 0.042 nan 8.240 nan 0.000 0.441 223 A N 5.206 128.065 122.820 0.065 0.000 1.933 223 A HA 0.189 4.510 4.320 0.001 0.000 0.218 223 A C 0.915 178.660 177.584 0.268 0.000 1.175 223 A CA 1.247 53.339 52.037 0.092 0.000 0.628 223 A CB -0.484 18.573 19.000 0.096 0.000 0.814 223 A HN 0.836 nan 8.150 nan 0.000 0.444 224 M N -3.670 116.129 119.600 0.332 0.000 2.618 224 M HA 0.652 5.132 4.480 0.001 0.000 0.281 224 M C -0.611 175.879 176.300 0.317 0.000 1.267 224 M CA -0.520 55.022 55.300 0.404 0.000 0.845 224 M CB 2.030 34.762 32.600 0.220 0.000 1.732 224 M HN -0.075 nan 8.290 nan 0.000 0.461 225 T N 0.529 115.142 114.554 0.097 0.000 2.843 225 T HA 0.730 5.081 4.350 0.001 0.000 0.302 225 T C -1.932 172.738 174.700 -0.052 0.000 1.232 225 T CA -0.668 61.445 62.100 0.022 0.000 1.009 225 T CB 1.690 70.470 68.868 -0.146 0.000 1.254 225 T HN 0.611 nan 8.240 nan 0.000 0.504 226 I N 4.067 124.656 120.570 0.031 0.000 2.406 226 I HA 0.583 4.754 4.170 0.001 0.000 0.290 226 I C 0.028 176.236 176.117 0.152 0.000 0.999 226 I CA -0.640 60.674 61.300 0.022 0.000 1.124 226 I CB 1.344 39.285 38.000 -0.097 0.000 1.289 226 I HN 0.604 nan 8.210 nan 0.000 0.441 227 N N 2.803 121.566 118.700 0.105 0.000 3.227 227 N HA 0.485 5.226 4.740 0.001 0.000 0.241 227 N C -0.700 174.703 175.510 -0.178 0.000 1.480 227 N CA -0.285 52.861 53.050 0.159 0.000 0.886 227 N CB 2.213 40.694 38.487 -0.010 0.000 1.406 227 N HN 0.685 nan 8.380 nan 0.000 0.514 228 G N 0.028 108.391 108.800 -0.728 0.000 2.557 228 G HA2 0.448 4.408 3.960 0.001 0.000 0.302 228 G HA3 0.448 4.408 3.960 0.001 0.000 0.302 228 G C -1.849 172.042 174.900 -1.682 0.000 1.311 228 G CA -0.999 43.200 45.100 -1.502 0.000 1.030 228 G HN 0.378 nan 8.290 nan 0.000 0.509 229 P HA -0.105 nan 4.420 nan 0.000 0.218 229 P C 1.355 177.748 177.300 -1.512 0.000 1.148 229 P CA 1.548 63.304 63.100 -2.239 0.000 0.822 229 P CB -0.019 30.840 31.700 -1.401 0.000 0.784 230 W N -0.112 120.844 121.300 -0.573 0.000 2.421 230 W HA 0.108 4.769 4.660 0.001 0.000 0.270 230 W C 1.882 178.280 176.519 -0.202 0.000 1.233 230 W CA 0.901 58.058 57.345 -0.314 0.000 1.226 230 W CB -1.890 27.453 29.460 -0.195 0.000 1.121 230 W HN -0.135 nan 8.180 nan 0.000 0.579 231 A N 0.183 122.741 122.820 -0.437 0.000 2.123 231 A HA 0.022 4.342 4.320 0.001 0.000 0.214 231 A C 1.581 179.146 177.584 -0.032 0.000 1.152 231 A CA 0.868 52.854 52.037 -0.084 0.000 0.728 231 A CB -1.198 17.722 19.000 -0.133 0.000 0.814 231 A HN 0.396 nan 8.150 nan 0.000 0.464 232 W N 0.494 121.686 121.300 -0.180 0.000 2.342 232 W HA -0.110 4.550 4.660 0.001 0.000 0.297 232 W C 2.534 178.999 176.519 -0.091 0.000 1.213 232 W CA 0.579 57.811 57.345 -0.189 0.000 1.251 232 W CB -1.630 27.803 29.460 -0.045 0.000 1.136 232 W HN 0.327 nan 8.180 nan 0.000 0.526 233 S N 0.940 116.753 115.700 0.188 0.000 2.369 233 S HA -0.259 4.212 4.470 0.001 0.000 0.225 233 S C 1.527 176.182 174.600 0.092 0.000 1.043 233 S CA 2.269 60.546 58.200 0.129 0.000 1.074 233 S CB -0.526 62.721 63.200 0.077 0.000 0.962 233 S HN 0.331 nan 8.310 nan 0.000 0.433 234 N N 1.042 119.786 118.700 0.073 0.000 2.381 234 N HA 0.060 4.800 4.740 0.001 0.000 0.182 234 N C 1.464 177.002 175.510 0.047 0.000 1.025 234 N CA 0.843 53.930 53.050 0.062 0.000 0.888 234 N CB -0.282 38.250 38.487 0.075 0.000 0.965 234 N HN 0.469 nan 8.380 nan 0.000 0.438 235 I N 0.175 120.746 120.570 0.002 0.000 2.333 235 I HA -0.134 4.037 4.170 0.001 0.000 0.246 235 I C 1.414 177.557 176.117 0.043 0.000 1.106 235 I CA 0.838 62.105 61.300 -0.055 0.000 1.411 235 I CB -0.255 37.490 38.000 -0.425 0.000 1.082 235 I HN -0.012 nan 8.210 nan 0.000 0.420 236 D N 1.102 121.567 120.400 0.109 0.000 2.116 236 D HA -0.182 4.459 4.640 0.001 0.000 0.193 236 D C 2.133 178.505 176.300 0.120 0.000 0.998 236 D CA 1.815 55.933 54.000 0.197 0.000 0.836 236 D CB -0.380 40.531 40.800 0.186 0.000 0.951 236 D HN 0.227 nan 8.370 nan 0.000 0.449 237 T N -0.210 114.396 114.554 0.087 0.000 2.977 237 T HA -0.107 4.244 4.350 0.001 0.000 0.271 237 T C 1.921 176.653 174.700 0.054 0.000 1.105 237 T CA 1.366 63.504 62.100 0.063 0.000 1.116 237 T CB -0.100 68.800 68.868 0.053 0.000 0.878 237 T HN 0.206 nan 8.240 nan 0.000 0.509 238 S N -0.215 115.521 115.700 0.059 0.000 2.503 238 S HA 0.195 4.666 4.470 0.001 0.000 0.217 238 S C 1.363 175.990 174.600 0.045 0.000 0.999 238 S CA 0.561 58.788 58.200 0.045 0.000 0.914 238 S CB 0.130 63.357 63.200 0.045 0.000 0.782 238 S HN 0.395 nan 8.310 nan 0.000 0.520 239 K N -0.349 120.095 120.400 0.074 0.000 8.712 239 K HA -0.213 4.108 4.320 0.001 0.000 0.497 239 K C -0.098 176.570 176.600 0.113 0.000 0.366 239 K CA 1.198 57.530 56.287 0.076 0.000 1.961 239 K CB -2.264 30.258 32.500 0.036 0.000 0.668 239 K HN 0.584 nan 8.250 nan 0.000 0.977 240 V N 2.865 122.818 119.914 0.064 0.000 4.248 240 V HA -0.238 3.883 4.120 0.001 0.000 0.316 240 V C 0.348 176.526 176.094 0.140 0.000 1.355 240 V CA 1.363 63.691 62.300 0.047 0.000 1.451 240 V CB -0.747 31.069 31.823 -0.011 0.000 1.169 240 V HN 0.491 nan 8.190 nan 0.000 0.405 241 N N 5.567 124.287 118.700 0.032 0.000 2.399 241 N HA 0.125 4.866 4.740 0.001 0.000 0.284 241 N C -0.502 175.007 175.510 -0.001 0.000 1.283 241 N CA 0.182 53.216 53.050 -0.026 0.000 0.972 241 N CB -0.023 38.423 38.487 -0.068 0.000 1.328 241 N HN 0.688 nan 8.380 nan 0.000 0.486 242 Y N 0.579 120.813 120.300 -0.111 0.000 2.602 242 Y HA 0.877 5.427 4.550 -0.000 0.000 0.330 242 Y C 0.473 176.142 175.900 -0.384 0.000 1.114 242 Y CA -1.391 56.635 58.100 -0.123 0.000 1.182 242 Y CB 0.724 39.253 38.460 0.114 0.000 1.305 242 Y HN 0.249 nan 8.280 nan 0.000 0.502 243 G N -0.107 108.410 108.800 -0.471 0.000 2.574 243 G HA2 0.603 4.563 3.960 0.001 0.000 0.299 243 G HA3 0.603 4.563 3.960 0.001 0.000 0.299 243 G C -2.196 172.601 174.900 -0.170 0.000 1.298 243 G CA -1.174 43.459 45.100 -0.778 0.000 0.952 243 G HN 0.696 nan 8.290 nan 0.000 0.477 244 V N 0.523 120.426 119.914 -0.018 0.000 2.488 244 V HA 0.696 4.817 4.120 0.001 0.000 0.293 244 V C 0.013 176.176 176.094 0.116 0.000 1.027 244 V CA -0.416 61.918 62.300 0.057 0.000 0.862 244 V CB 1.131 32.887 31.823 -0.113 0.000 1.008 244 V HN 0.958 nan 8.190 nan 0.000 0.428 245 T N 2.626 117.272 114.554 0.152 0.000 2.654 245 T HA 0.553 4.903 4.350 0.001 0.000 0.289 245 T C -0.789 173.915 174.700 0.007 0.000 1.062 245 T CA -0.284 61.858 62.100 0.069 0.000 1.041 245 T CB 2.054 70.948 68.868 0.044 0.000 1.417 245 T HN 0.439 nan 8.240 nan 0.000 0.510 246 V N 2.514 122.408 119.914 -0.034 0.000 2.843 246 V HA 0.377 4.498 4.120 0.001 0.000 0.305 246 V C 0.128 176.171 176.094 -0.084 0.000 1.065 246 V CA -0.040 62.233 62.300 -0.045 0.000 1.116 246 V CB 0.141 31.935 31.823 -0.049 0.000 0.968 246 V HN 0.664 nan 8.190 nan 0.000 0.487 247 L N 7.607 128.785 121.223 -0.075 0.000 2.467 247 L HA 0.322 4.663 4.340 0.001 0.000 0.270 247 L C -2.003 174.763 176.870 -0.172 0.000 1.205 247 L CA -1.466 53.297 54.840 -0.129 0.000 0.828 247 L CB 0.249 42.280 42.059 -0.048 0.000 1.101 247 L HN 0.553 nan 8.230 nan 0.000 0.479 248 P HA 0.121 nan 4.420 nan 0.000 0.275 248 P C -0.489 176.759 177.300 -0.087 0.000 1.228 248 P CA -0.549 62.342 63.100 -0.349 0.000 0.786 248 P CB 0.639 31.909 31.700 -0.717 0.000 0.927 249 T N -0.594 113.969 114.554 0.016 0.000 2.754 249 T HA 0.511 4.862 4.350 0.001 0.000 0.286 249 T C -0.685 174.203 174.700 0.313 0.000 0.997 249 T CA -0.199 61.980 62.100 0.133 0.000 0.982 249 T CB 0.191 69.086 68.868 0.045 0.000 1.027 249 T HN 0.237 nan 8.240 nan 0.000 0.529 250 F N 0.686 120.654 119.950 0.030 0.000 2.574 250 F HA 0.554 5.082 4.527 0.002 0.000 0.313 250 F C 0.257 175.996 175.800 -0.102 0.000 1.130 250 F CA -1.527 56.421 58.000 -0.087 0.000 0.936 250 F CB 1.692 40.559 39.000 -0.221 0.000 1.219 250 F HN 0.815 nan 8.300 nan 0.000 0.445 251 K N 3.920 123.928 120.400 -0.654 0.000 3.130 251 K HA -0.145 4.176 4.320 0.001 0.000 0.282 251 K C 0.838 177.284 176.600 -0.258 0.000 1.145 251 K CA 1.536 57.487 56.287 -0.559 0.000 0.831 251 K CB -1.419 30.622 32.500 -0.767 0.000 1.226 251 K HN 1.806 nan 8.250 nan 0.000 0.478 252 G N -1.827 106.884 108.800 -0.148 0.000 2.199 252 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 252 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 252 G C -0.157 174.709 174.900 -0.057 0.000 0.982 252 G CA 0.459 45.511 45.100 -0.081 0.000 0.632 252 G HN 0.346 nan 8.290 nan 0.000 0.529 253 Q N 1.056 120.819 119.800 -0.061 0.000 2.230 253 Q HA 0.407 4.748 4.340 0.001 0.000 0.253 253 Q C -2.416 173.595 176.000 0.020 0.000 0.919 253 Q CA -1.771 54.014 55.803 -0.028 0.000 0.908 253 Q CB 2.335 31.046 28.738 -0.046 0.000 1.245 253 Q HN 0.257 nan 8.270 nan 0.000 0.437 254 P HA 0.022 nan 4.420 nan 0.000 0.271 254 P C -0.539 176.792 177.300 0.052 0.000 1.216 254 P CA 0.006 63.126 63.100 0.032 0.000 0.776 254 P CB 0.670 32.377 31.700 0.012 0.000 0.881 255 S N 2.633 118.385 115.700 0.087 0.000 2.558 255 S HA 0.041 4.512 4.470 0.001 0.000 0.288 255 S C 0.464 175.088 174.600 0.041 0.000 1.318 255 S CA -0.031 58.227 58.200 0.096 0.000 1.056 255 S CB -0.153 63.150 63.200 0.171 0.000 0.853 255 S HN 0.303 nan 8.310 nan 0.000 0.505 256 K N 3.534 123.933 120.400 -0.001 0.000 2.540 256 K HA 0.278 4.598 4.320 0.001 0.000 0.218 256 K C -2.810 173.840 176.600 0.083 0.000 1.017 256 K CA -1.786 54.513 56.287 0.021 0.000 1.029 256 K CB 1.030 33.520 32.500 -0.016 0.000 1.348 256 K HN 0.371 nan 8.250 nan 0.000 0.508 257 P HA 0.023 nan 4.420 nan 0.000 0.271 257 P C -0.518 176.976 177.300 0.324 0.000 1.216 257 P CA -0.310 62.893 63.100 0.171 0.000 0.771 257 P CB 0.454 32.196 31.700 0.069 0.000 0.864 258 F N 2.944 123.067 119.950 0.287 0.000 2.506 258 F HA 0.057 4.585 4.527 0.001 0.000 0.371 258 F C 0.503 176.454 175.800 0.252 0.000 1.078 258 F CA -0.590 57.560 58.000 0.249 0.000 1.195 258 F CB 0.221 39.327 39.000 0.177 0.000 1.099 258 F HN 0.012 nan 8.300 nan 0.000 0.548 259 V N 4.775 124.985 119.914 0.493 0.000 2.498 259 V HA 0.602 4.723 4.120 0.001 0.000 0.279 259 V C 0.574 176.884 176.094 0.361 0.000 1.048 259 V CA -0.504 62.010 62.300 0.357 0.000 0.967 259 V CB 0.901 32.895 31.823 0.285 0.000 0.988 259 V HN 0.862 nan 8.190 nan 0.000 0.473 260 G N 3.088 112.086 108.800 0.329 0.000 2.482 260 G HA2 0.625 4.586 3.960 0.001 0.000 0.317 260 G HA3 0.625 4.586 3.960 0.001 0.000 0.317 260 G C -1.261 173.729 174.900 0.151 0.000 1.241 260 G CA -0.546 44.762 45.100 0.347 0.000 0.967 260 G HN 0.543 nan 8.290 nan 0.000 0.482 261 V N 2.499 122.442 119.914 0.048 0.000 2.347 261 V HA 0.274 4.395 4.120 0.001 0.000 0.280 261 V C 0.109 176.172 176.094 -0.052 0.000 1.021 261 V CA -0.787 61.417 62.300 -0.160 0.000 0.847 261 V CB 1.200 32.733 31.823 -0.484 0.000 0.990 261 V HN 0.726 nan 8.190 nan 0.000 0.444 262 L N 5.995 127.191 121.223 -0.045 0.000 2.530 262 L HA 0.368 4.708 4.340 0.001 0.000 0.273 262 L C 0.333 177.173 176.870 -0.050 0.000 1.141 262 L CA 1.277 56.108 54.840 -0.015 0.000 0.905 262 L CB 0.252 42.318 42.059 0.013 0.000 1.202 262 L HN 0.701 nan 8.230 nan 0.000 0.473 263 S N 3.690 119.328 115.700 -0.103 0.000 2.648 263 S HA 0.901 5.371 4.470 0.001 0.000 0.305 263 S C -0.469 173.915 174.600 -0.360 0.000 1.094 263 S CA -0.357 57.648 58.200 -0.325 0.000 0.983 263 S CB 1.815 64.624 63.200 -0.651 0.000 1.101 263 S HN 0.902 nan 8.310 nan 0.000 0.514 264 A N 1.243 123.784 122.820 -0.466 0.000 2.323 264 A HA 0.726 5.047 4.320 0.001 0.000 0.305 264 A C 0.163 177.587 177.584 -0.266 0.000 1.275 264 A CA -0.617 51.048 52.037 -0.621 0.000 0.804 264 A CB 0.246 18.610 19.000 -1.061 0.000 1.152 264 A HN 0.881 nan 8.150 nan 0.000 0.487 265 G N 1.316 110.088 108.800 -0.046 0.000 2.410 265 G HA2 0.586 4.547 3.960 0.001 0.000 0.330 265 G HA3 0.586 4.547 3.960 0.001 0.000 0.330 265 G C -0.367 174.555 174.900 0.037 0.000 1.142 265 G CA -0.665 44.517 45.100 0.138 0.000 0.902 265 G HN 0.693 nan 8.290 nan 0.000 0.491 266 I N 1.740 122.355 120.570 0.074 0.000 2.336 266 I HA 0.128 4.299 4.170 0.001 0.000 0.292 266 I C 0.237 176.396 176.117 0.069 0.000 0.991 266 I CA -1.052 60.283 61.300 0.059 0.000 1.227 266 I CB 1.321 39.378 38.000 0.095 0.000 1.366 266 I HN 0.341 nan 8.210 nan 0.000 0.466 267 N N 4.315 123.051 118.700 0.060 0.000 2.356 267 N HA -0.046 4.694 4.740 0.001 0.000 0.252 267 N C 0.889 176.426 175.510 0.046 0.000 1.241 267 N CA 0.470 53.578 53.050 0.096 0.000 0.861 267 N CB 1.375 39.882 38.487 0.034 0.000 1.075 267 N HN 0.821 nan 8.380 nan 0.000 0.461 268 A N 3.751 126.592 122.820 0.035 0.000 1.969 268 A HA 0.012 4.333 4.320 0.001 0.000 0.218 268 A C 1.395 178.975 177.584 -0.006 0.000 1.169 268 A CA 1.564 53.611 52.037 0.017 0.000 0.635 268 A CB -0.337 18.667 19.000 0.007 0.000 0.810 268 A HN 0.731 nan 8.150 nan 0.000 0.445 269 A N -0.455 122.344 122.820 -0.035 0.000 2.988 269 A HA 0.627 4.948 4.320 0.001 0.000 0.288 269 A C 0.760 178.322 177.584 -0.038 0.000 1.385 269 A CA 0.546 52.556 52.037 -0.044 0.000 1.001 269 A CB -1.368 17.587 19.000 -0.075 0.000 1.071 269 A HN 0.711 nan 8.150 nan 0.000 0.608 270 S N 0.962 116.652 115.700 -0.016 0.000 2.462 270 S HA 0.620 5.091 4.470 0.001 0.000 0.294 270 S C -1.271 173.331 174.600 0.003 0.000 1.144 270 S CA -1.704 56.490 58.200 -0.009 0.000 1.088 270 S CB 0.763 63.967 63.200 0.006 0.000 1.009 270 S HN 0.126 nan 8.310 nan 0.000 0.484 271 P HA 0.055 nan 4.420 nan 0.000 0.234 271 P C -0.100 177.213 177.300 0.020 0.000 1.175 271 P CA 0.421 63.525 63.100 0.007 0.000 0.801 271 P CB 0.031 31.730 31.700 -0.001 0.000 0.891 272 N N 0.234 118.950 118.700 0.027 0.000 2.908 272 N HA 0.133 4.874 4.740 0.001 0.000 0.316 272 N C 0.758 176.306 175.510 0.063 0.000 1.619 272 N CA -0.381 52.697 53.050 0.046 0.000 1.045 272 N CB 0.757 39.272 38.487 0.046 0.000 1.357 272 N HN 0.039 nan 8.380 nan 0.000 0.501 273 K N 0.778 121.215 120.400 0.060 0.000 2.365 273 K HA -0.119 4.202 4.320 0.001 0.000 0.199 273 K C 1.517 178.177 176.600 0.099 0.000 1.045 273 K CA 0.944 57.276 56.287 0.074 0.000 0.962 273 K CB 0.332 32.870 32.500 0.062 0.000 0.759 273 K HN 0.119 nan 8.250 nan 0.000 0.469 274 E N 0.522 120.782 120.200 0.100 0.000 2.250 274 E HA -0.019 4.332 4.350 0.001 0.000 0.192 274 E C 1.620 178.313 176.600 0.156 0.000 0.986 274 E CA 0.616 57.087 56.400 0.119 0.000 0.849 274 E CB 0.004 29.764 29.700 0.099 0.000 0.797 274 E HN 0.278 nan 8.360 nan 0.000 0.482 275 L N -0.045 121.277 121.223 0.165 0.000 2.056 275 L HA -0.060 4.281 4.340 0.001 0.000 0.207 275 L C 2.504 179.515 176.870 0.235 0.000 1.078 275 L CA 1.090 56.082 54.840 0.254 0.000 0.749 275 L CB -0.702 41.497 42.059 0.232 0.000 0.901 275 L HN 0.187 nan 8.230 nan 0.000 0.433 276 A N 1.292 124.206 122.820 0.155 0.000 1.865 276 A HA -0.282 4.039 4.320 0.001 0.000 0.217 276 A C 2.344 179.999 177.584 0.118 0.000 1.191 276 A CA 2.271 54.389 52.037 0.135 0.000 0.623 276 A CB -0.536 18.529 19.000 0.109 0.000 0.826 276 A HN 0.417 nan 8.150 nan 0.000 0.444 277 K N -0.002 120.478 120.400 0.134 0.000 2.209 277 K HA -0.137 4.184 4.320 0.001 0.000 0.204 277 K C 1.673 178.327 176.600 0.090 0.000 1.048 277 K CA 1.933 58.295 56.287 0.126 0.000 0.940 277 K CB -0.210 32.419 32.500 0.215 0.000 0.729 277 K HN 0.586 nan 8.250 nan 0.000 0.451 278 E N -0.740 119.558 120.200 0.163 0.000 2.158 278 E HA -0.093 4.258 4.350 0.001 0.000 0.191 278 E C 1.560 178.306 176.600 0.243 0.000 0.982 278 E CA 0.591 57.127 56.400 0.226 0.000 0.823 278 E CB -0.115 29.781 29.700 0.327 0.000 0.766 278 E HN 0.371 nan 8.360 nan 0.000 0.468 279 F N 1.268 121.144 119.950 -0.123 0.000 2.113 279 F HA -0.172 4.355 4.527 0.001 0.000 0.297 279 F C 1.744 177.426 175.800 -0.197 0.000 1.103 279 F CA 0.961 58.647 58.000 -0.524 0.000 1.248 279 F CB -0.226 38.230 39.000 -0.908 0.000 0.999 279 F HN -0.044 nan 8.300 nan 0.000 0.475 280 L N 0.667 121.632 121.223 -0.430 0.000 2.005 280 L HA -0.144 4.197 4.340 0.001 0.000 0.207 280 L C 2.477 179.125 176.870 -0.370 0.000 1.072 280 L CA 1.932 56.430 54.840 -0.570 0.000 0.744 280 L CB -1.729 39.925 42.059 -0.676 0.000 0.895 280 L HN 0.245 nan 8.230 nan 0.000 0.433 281 E N 0.440 120.506 120.200 -0.222 0.000 2.023 281 E HA -0.144 4.207 4.350 0.001 0.000 0.196 281 E C 0.224 176.770 176.600 -0.089 0.000 1.003 281 E CA 1.258 57.684 56.400 0.043 0.000 0.809 281 E CB 0.124 29.887 29.700 0.104 0.000 0.755 281 E HN 0.512 nan 8.360 nan 0.000 0.449 282 N N -0.807 117.852 118.700 -0.068 0.000 2.746 282 N HA 0.177 4.917 4.740 0.001 0.000 0.250 282 N C -1.121 174.353 175.510 -0.060 0.000 1.146 282 N CA -0.123 52.854 53.050 -0.122 0.000 0.828 282 N CB 1.566 39.961 38.487 -0.154 0.000 1.158 282 N HN 0.175 nan 8.380 nan 0.000 0.519 283 Y N -0.340 119.900 120.300 -0.101 0.000 2.695 283 Y HA -0.005 4.546 4.550 0.001 0.000 0.199 283 Y C 1.049 176.853 175.900 -0.159 0.000 0.932 283 Y CA -0.241 57.817 58.100 -0.071 0.000 1.554 283 Y CB -0.162 38.284 38.460 -0.023 0.000 1.262 283 Y HN 0.212 nan 8.280 nan 0.000 0.379 284 L N 0.432 121.549 121.223 -0.176 0.000 2.084 284 L HA 0.096 4.437 4.340 0.001 0.000 0.202 284 L C 0.855 177.678 176.870 -0.079 0.000 1.074 284 L CA 1.384 56.089 54.840 -0.224 0.000 0.757 284 L CB -0.314 41.446 42.059 -0.500 0.000 0.918 284 L HN 0.249 nan 8.230 nan 0.000 0.444 285 L N 1.471 122.655 121.223 -0.066 0.000 2.912 285 L HA 0.024 4.364 4.340 0.001 0.000 0.246 285 L C 0.017 176.934 176.870 0.078 0.000 1.371 285 L CA -0.153 54.724 54.840 0.062 0.000 1.196 285 L CB -0.610 41.570 42.059 0.201 0.000 1.596 285 L HN 0.367 nan 8.230 nan 0.000 0.429 286 T N -6.618 107.944 114.554 0.013 0.000 2.900 286 T HA 0.282 4.633 4.350 0.001 0.000 0.295 286 T C 0.596 175.258 174.700 -0.062 0.000 1.044 286 T CA -0.900 61.184 62.100 -0.026 0.000 0.995 286 T CB 1.935 70.756 68.868 -0.077 0.000 1.072 286 T HN -0.005 nan 8.240 nan 0.000 0.473 287 D N 1.319 121.651 120.400 -0.114 0.000 2.160 287 D HA -0.220 4.421 4.640 0.001 0.000 0.189 287 D C 1.892 177.950 176.300 -0.404 0.000 1.003 287 D CA 2.390 56.175 54.000 -0.358 0.000 0.846 287 D CB -0.125 40.491 40.800 -0.307 0.000 0.949 287 D HN 0.904 nan 8.370 nan 0.000 0.446 288 E N 0.220 120.289 120.200 -0.218 0.000 2.035 288 E HA -0.213 4.138 4.350 0.001 0.000 0.204 288 E C 2.428 178.980 176.600 -0.080 0.000 1.025 288 E CA 1.386 57.704 56.400 -0.137 0.000 0.835 288 E CB -0.853 28.803 29.700 -0.074 0.000 0.764 288 E HN 0.349 nan 8.360 nan 0.000 0.457 289 G N 1.464 110.245 108.800 -0.030 0.000 2.469 289 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 289 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 289 G C 1.616 176.531 174.900 0.025 0.000 1.136 289 G CA 0.864 45.979 45.100 0.025 0.000 0.759 289 G HN 0.104 nan 8.290 nan 0.000 0.562 290 L N -0.095 121.140 121.223 0.020 0.000 2.313 290 L HA 0.079 4.420 4.340 0.001 0.000 0.214 290 L C 2.644 179.643 176.870 0.214 0.000 1.119 290 L CA 0.909 55.833 54.840 0.140 0.000 0.809 290 L CB -0.208 42.026 42.059 0.292 0.000 0.933 290 L HN 0.379 nan 8.230 nan 0.000 0.449 291 E N 0.711 120.910 120.200 -0.002 0.000 2.072 291 E HA -0.194 4.156 4.350 0.001 0.000 0.190 291 E C 2.268 178.917 176.600 0.082 0.000 0.982 291 E CA 1.056 57.475 56.400 0.031 0.000 0.803 291 E CB 0.079 29.667 29.700 -0.187 0.000 0.755 291 E HN 0.406 nan 8.360 nan 0.000 0.453 292 A N 0.582 123.428 122.820 0.044 0.000 1.908 292 A HA -0.178 4.143 4.320 0.001 0.000 0.218 292 A C 2.340 179.955 177.584 0.051 0.000 1.181 292 A CA 1.888 53.955 52.037 0.051 0.000 0.627 292 A CB -0.689 18.346 19.000 0.057 0.000 0.818 292 A HN 0.245 nan 8.150 nan 0.000 0.445 293 V N -0.136 119.811 119.914 0.055 0.000 2.591 293 V HA -0.150 3.971 4.120 0.001 0.000 0.249 293 V C 2.146 178.264 176.094 0.039 0.000 1.053 293 V CA 1.961 64.277 62.300 0.026 0.000 1.068 293 V CB -1.278 30.548 31.823 0.005 0.000 0.689 293 V HN 0.643 nan 8.190 nan 0.000 0.462 294 N N 1.403 120.162 118.700 0.099 0.000 2.381 294 N HA -0.172 4.569 4.740 0.001 0.000 0.182 294 N C 1.669 177.240 175.510 0.102 0.000 1.025 294 N CA 1.122 54.239 53.050 0.112 0.000 0.888 294 N CB -0.135 38.467 38.487 0.191 0.000 0.965 294 N HN 0.703 nan 8.380 nan 0.000 0.438 295 K N -1.142 119.313 120.400 0.092 0.000 2.418 295 K HA 0.047 4.368 4.320 0.001 0.000 0.195 295 K C 1.245 177.871 176.600 0.044 0.000 1.035 295 K CA 0.887 57.220 56.287 0.077 0.000 1.003 295 K CB 0.200 32.742 32.500 0.070 0.000 0.793 295 K HN 0.047 nan 8.250 nan 0.000 0.494 296 D N 0.672 121.081 120.400 0.014 0.000 2.202 296 D HA 0.027 4.668 4.640 0.001 0.000 0.214 296 D C -0.221 176.057 176.300 -0.037 0.000 0.967 296 D CA 0.936 54.915 54.000 -0.035 0.000 0.871 296 D CB 0.492 41.239 40.800 -0.088 0.000 1.020 296 D HN -0.042 nan 8.370 nan 0.000 0.474 297 K N 0.476 120.860 120.400 -0.027 0.000 2.588 297 K HA 0.337 4.658 4.320 0.001 0.000 0.250 297 K C -2.789 173.811 176.600 0.000 0.000 0.972 297 K CA -1.854 54.426 56.287 -0.011 0.000 0.821 297 K CB 2.234 34.710 32.500 -0.041 0.000 1.249 297 K HN -0.065 nan 8.250 nan 0.000 0.442 298 P HA 0.078 nan 4.420 nan 0.000 0.262 298 P C 0.644 177.882 177.300 -0.103 0.000 1.182 298 P CA 0.063 63.123 63.100 -0.067 0.000 0.761 298 P CB 0.556 32.150 31.700 -0.176 0.000 0.795 299 L N 1.907 123.101 121.223 -0.049 0.000 2.341 299 L HA 0.155 4.496 4.340 0.001 0.000 0.214 299 L C 1.617 178.457 176.870 -0.049 0.000 1.115 299 L CA 1.068 55.898 54.840 -0.017 0.000 0.820 299 L CB -0.789 41.276 42.059 0.009 0.000 0.944 299 L HN 0.737 nan 8.230 nan 0.000 0.452 300 G N -0.067 108.664 108.800 -0.115 0.000 2.578 300 G HA2 -0.183 3.778 3.960 0.001 0.000 0.232 300 G HA3 -0.183 3.778 3.960 0.001 0.000 0.232 300 G C -0.170 174.719 174.900 -0.019 0.000 1.176 300 G CA -0.277 44.763 45.100 -0.100 0.000 0.968 300 G HN 0.446 nan 8.290 nan 0.000 0.583 301 A N -0.310 122.514 122.820 0.007 0.000 2.286 301 A HA 0.912 5.232 4.320 0.001 0.000 0.286 301 A C 0.668 178.258 177.584 0.010 0.000 1.097 301 A CA 0.656 52.698 52.037 0.009 0.000 0.821 301 A CB 0.940 19.956 19.000 0.027 0.000 1.076 301 A HN 2.345 nan 8.150 nan 0.000 0.490 302 V N -2.696 117.235 119.914 0.027 0.000 3.126 302 V HA 0.815 4.936 4.120 0.001 0.000 0.314 302 V C 0.914 177.088 176.094 0.133 0.000 1.138 302 V CA -0.092 62.237 62.300 0.048 0.000 1.034 302 V CB 0.999 32.844 31.823 0.037 0.000 1.075 302 V HN 1.408 nan 8.190 nan 0.000 0.442 303 A N 0.783 123.641 122.820 0.064 0.000 1.897 303 A HA 0.180 4.501 4.320 0.001 0.000 0.215 303 A C 1.161 178.800 177.584 0.092 0.000 1.181 303 A CA 0.951 53.018 52.037 0.049 0.000 0.620 303 A CB -0.588 18.294 19.000 -0.197 0.000 0.821 303 A HN 0.873 nan 8.150 nan 0.000 0.443 304 L N 1.358 122.635 121.223 0.089 0.000 2.562 304 L HA 0.026 4.367 4.340 0.001 0.000 0.271 304 L C 1.314 178.245 176.870 0.102 0.000 1.167 304 L CA 0.407 55.310 54.840 0.106 0.000 0.917 304 L CB 0.092 42.258 42.059 0.178 0.000 1.187 304 L HN 0.277 nan 8.230 nan 0.000 0.482 305 K N 1.813 122.179 120.400 -0.056 0.000 2.057 305 K HA -0.138 4.183 4.320 0.001 0.000 0.207 305 K C 1.802 178.446 176.600 0.075 0.000 1.049 305 K CA 1.638 57.860 56.287 -0.109 0.000 0.931 305 K CB -0.061 32.268 32.500 -0.284 0.000 0.714 305 K HN 0.815 nan 8.250 nan 0.000 0.440 306 S N 0.669 116.424 115.700 0.092 0.000 2.383 306 S HA -0.181 4.290 4.470 0.001 0.000 0.229 306 S C 1.877 176.604 174.600 0.213 0.000 1.030 306 S CA 1.050 59.323 58.200 0.123 0.000 1.002 306 S CB -0.445 62.811 63.200 0.094 0.000 0.829 306 S HN 0.294 nan 8.310 nan 0.000 0.467 307 Y N 2.120 122.460 120.300 0.066 0.000 2.397 307 Y HA 0.238 4.789 4.550 0.001 0.000 0.292 307 Y C 2.203 178.161 175.900 0.096 0.000 1.115 307 Y CA 0.615 58.759 58.100 0.073 0.000 1.208 307 Y CB -0.550 37.950 38.460 0.066 0.000 1.046 307 Y HN 0.231 nan 8.280 nan 0.000 0.552 308 E N 0.719 120.991 120.200 0.119 0.000 2.409 308 E HA -0.147 4.204 4.350 0.001 0.000 0.198 308 E C 1.772 178.421 176.600 0.082 0.000 1.024 308 E CA 1.113 57.550 56.400 0.063 0.000 0.861 308 E CB -0.184 29.656 29.700 0.233 0.000 0.788 308 E HN 0.519 nan 8.360 nan 0.000 0.521 309 E N -0.179 120.095 120.200 0.124 0.000 2.170 309 E HA -0.100 4.251 4.350 0.001 0.000 0.191 309 E C 1.056 177.711 176.600 0.093 0.000 0.981 309 E CA 0.880 57.346 56.400 0.110 0.000 0.830 309 E CB 0.153 29.923 29.700 0.116 0.000 0.775 309 E HN 0.479 nan 8.360 nan 0.000 0.470 310 E N -0.180 120.094 120.200 0.124 0.000 2.474 310 E HA -0.033 4.318 4.350 0.001 0.000 0.194 310 E C 1.350 177.991 176.600 0.068 0.000 1.041 310 E CA 0.001 56.478 56.400 0.128 0.000 0.874 310 E CB 0.418 30.258 29.700 0.234 0.000 0.914 310 E HN 0.057 nan 8.360 nan 0.000 0.498 311 L N 0.669 121.885 121.223 -0.011 0.000 2.262 311 L HA 0.195 4.536 4.340 0.001 0.000 0.197 311 L C 2.252 179.117 176.870 -0.009 0.000 1.073 311 L CA 1.179 55.983 54.840 -0.060 0.000 0.800 311 L CB -0.807 41.138 42.059 -0.190 0.000 0.987 311 L HN 0.074 nan 8.230 nan 0.000 0.470 312 A N -0.657 122.165 122.820 0.003 0.000 2.214 312 A HA -0.269 4.052 4.320 0.001 0.000 0.221 312 A C 2.169 179.757 177.584 0.007 0.000 1.167 312 A CA 1.574 53.617 52.037 0.010 0.000 0.670 312 A CB -0.666 18.345 19.000 0.019 0.000 0.797 312 A HN 0.405 nan 8.150 nan 0.000 0.477 313 K N -0.369 120.037 120.400 0.010 0.000 2.288 313 K HA -0.080 4.241 4.320 0.001 0.000 0.201 313 K C 0.037 176.630 176.600 -0.012 0.000 1.048 313 K CA 0.543 56.832 56.287 0.004 0.000 0.956 313 K CB -0.007 32.502 32.500 0.015 0.000 0.746 313 K HN 0.410 nan 8.250 nan 0.000 0.461 314 D N 1.025 121.417 120.400 -0.014 0.000 2.325 314 D HA 0.037 4.678 4.640 0.001 0.000 0.251 314 D C -1.643 174.620 176.300 -0.061 0.000 1.196 314 D CA -2.365 51.610 54.000 -0.042 0.000 0.866 314 D CB 1.442 42.226 40.800 -0.026 0.000 1.101 314 D HN -0.096 nan 8.370 nan 0.000 0.476 315 P HA -0.172 nan 4.420 nan 0.000 0.218 315 P C 1.139 178.374 177.300 -0.109 0.000 1.146 315 P CA 0.974 64.018 63.100 -0.093 0.000 0.813 315 P CB 0.516 32.148 31.700 -0.113 0.000 0.778 316 R N -0.740 119.642 120.500 -0.198 0.000 2.075 316 R HA -0.017 4.324 4.340 0.001 0.000 0.232 316 R C 2.410 178.737 176.300 0.045 0.000 1.126 316 R CA 1.079 57.021 56.100 -0.264 0.000 0.963 316 R CB -0.661 29.084 30.300 -0.925 0.000 0.858 316 R HN 0.144 nan 8.270 nan 0.000 0.435 317 I N 0.365 120.986 120.570 0.086 0.000 2.439 317 I HA -0.110 4.061 4.170 0.001 0.000 0.251 317 I C 2.237 178.392 176.117 0.062 0.000 1.139 317 I CA 1.142 62.524 61.300 0.136 0.000 1.438 317 I CB -1.348 36.709 38.000 0.094 0.000 1.085 317 I HN 0.143 nan 8.210 nan 0.000 0.427 318 A N 0.962 123.794 122.820 0.021 0.000 1.930 318 A HA -0.019 4.302 4.320 0.001 0.000 0.217 318 A C 2.562 180.153 177.584 0.011 0.000 1.175 318 A CA 1.674 53.713 52.037 0.003 0.000 0.627 318 A CB -0.590 18.402 19.000 -0.012 0.000 0.815 318 A HN 0.386 nan 8.150 nan 0.000 0.443 319 A N -1.093 121.739 122.820 0.021 0.000 1.929 319 A HA -0.032 4.289 4.320 0.001 0.000 0.216 319 A C 2.278 179.896 177.584 0.057 0.000 1.176 319 A CA 2.121 54.177 52.037 0.030 0.000 0.628 319 A CB -1.152 17.866 19.000 0.031 0.000 0.816 319 A HN 0.397 nan 8.150 nan 0.000 0.444 320 T N -0.203 114.411 114.554 0.099 0.000 2.746 320 T HA -0.158 4.193 4.350 0.001 0.000 0.267 320 T C 1.934 176.669 174.700 0.058 0.000 1.039 320 T CA 1.763 63.925 62.100 0.104 0.000 1.142 320 T CB -0.274 68.681 68.868 0.145 0.000 0.866 320 T HN 0.416 nan 8.240 nan 0.000 0.444 321 M N 0.522 120.143 119.600 0.035 0.000 2.229 321 M HA -0.071 4.410 4.480 0.001 0.000 0.264 321 M C 2.429 178.723 176.300 -0.010 0.000 1.063 321 M CA 1.328 56.626 55.300 -0.003 0.000 1.114 321 M CB -0.123 32.458 32.600 -0.031 0.000 1.387 321 M HN 0.292 nan 8.290 nan 0.000 0.420 322 E N 0.148 120.348 120.200 -0.000 0.000 2.046 322 E HA -0.178 4.173 4.350 0.001 0.000 0.190 322 E C 1.480 178.084 176.600 0.006 0.000 0.982 322 E CA 0.969 57.366 56.400 -0.005 0.000 0.800 322 E CB 0.121 29.817 29.700 -0.007 0.000 0.756 322 E HN 0.530 nan 8.360 nan 0.000 0.449 323 N N 0.490 119.202 118.700 0.021 0.000 2.270 323 N HA -0.105 4.636 4.740 0.001 0.000 0.181 323 N C 1.628 177.168 175.510 0.050 0.000 1.016 323 N CA 0.964 54.033 53.050 0.032 0.000 0.870 323 N CB -0.139 38.369 38.487 0.035 0.000 0.979 323 N HN 0.144 nan 8.380 nan 0.000 0.431 324 A N 1.656 124.506 122.820 0.050 0.000 1.855 324 A HA -0.194 4.127 4.320 0.001 0.000 0.215 324 A C 2.181 179.791 177.584 0.044 0.000 1.191 324 A CA 1.507 53.586 52.037 0.069 0.000 0.613 324 A CB -0.792 18.245 19.000 0.062 0.000 0.829 324 A HN 0.396 nan 8.150 nan 0.000 0.442 325 Q N -0.440 119.359 119.800 -0.002 0.000 2.170 325 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 325 Q C 1.535 177.537 176.000 0.003 0.000 0.976 325 Q CA 1.904 57.691 55.803 -0.027 0.000 0.858 325 Q CB -0.142 28.561 28.738 -0.057 0.000 0.907 325 Q HN 0.535 nan 8.270 nan 0.000 0.433 326 K N 0.003 120.413 120.400 0.016 0.000 2.486 326 K HA 0.100 4.421 4.320 0.001 0.000 0.194 326 K C 0.534 177.161 176.600 0.045 0.000 1.033 326 K CA 0.581 56.882 56.287 0.022 0.000 1.004 326 K CB 0.505 33.015 32.500 0.017 0.000 0.798 326 K HN 0.366 nan 8.250 nan 0.000 0.495 327 G N -0.683 108.161 108.800 0.073 0.000 3.119 327 G HA2 0.313 4.274 3.960 0.001 0.000 0.206 327 G HA3 0.313 4.274 3.960 0.001 0.000 0.206 327 G C -1.315 173.674 174.900 0.149 0.000 1.313 327 G CA -0.390 44.779 45.100 0.114 0.000 1.010 327 G HN 0.041 nan 8.290 nan 0.000 0.578 328 E N -0.988 119.354 120.200 0.236 0.000 2.312 328 E HA 0.443 4.794 4.350 0.001 0.000 0.267 328 E C -1.261 175.583 176.600 0.406 0.000 0.894 328 E CA -0.799 55.773 56.400 0.287 0.000 0.773 328 E CB 2.930 32.812 29.700 0.303 0.000 1.241 328 E HN 0.311 nan 8.360 nan 0.000 0.432 329 I N 3.434 124.193 120.570 0.315 0.000 2.474 329 I HA 0.128 4.299 4.170 0.001 0.000 0.287 329 I C 0.134 176.382 176.117 0.217 0.000 1.048 329 I CA -0.213 61.258 61.300 0.286 0.000 1.383 329 I CB 0.553 38.681 38.000 0.215 0.000 1.412 329 I HN 0.526 nan 8.210 nan 0.000 0.531 330 M N 7.966 127.571 119.600 0.007 0.000 2.228 330 M HA 0.424 4.905 4.480 0.001 0.000 0.326 330 M C -2.254 173.851 176.300 -0.325 0.000 1.122 330 M CA -1.510 53.430 55.300 -0.600 0.000 1.161 330 M CB -0.389 31.538 32.600 -1.120 0.000 1.437 330 M HN 0.301 nan 8.290 nan 0.000 0.465 331 P HA 0.149 nan 4.420 nan 0.000 0.275 331 P C -0.548 176.555 177.300 -0.329 0.000 1.266 331 P CA -0.248 62.562 63.100 -0.484 0.000 0.793 331 P CB 0.376 31.497 31.700 -0.965 0.000 1.074 332 N N -0.547 118.077 118.700 -0.127 0.000 2.181 332 N HA 0.051 4.791 4.740 0.001 0.000 0.207 332 N C 0.430 175.913 175.510 -0.046 0.000 1.182 332 N CA -0.144 52.868 53.050 -0.064 0.000 0.893 332 N CB -1.085 37.478 38.487 0.127 0.000 1.032 332 N HN 0.358 nan 8.380 nan 0.000 0.513 333 I N -1.953 118.587 120.570 -0.050 0.000 3.058 333 I HA 0.110 4.281 4.170 0.001 0.000 0.299 333 I C -1.490 174.550 176.117 -0.129 0.000 1.238 333 I CA -1.236 60.051 61.300 -0.022 0.000 1.423 333 I CB 0.007 37.912 38.000 -0.158 0.000 1.330 333 I HN -0.225 nan 8.210 nan 0.000 0.589 334 P HA -0.160 nan 4.420 nan 0.000 0.221 334 P C 1.023 178.252 177.300 -0.119 0.000 1.145 334 P CA 1.273 64.299 63.100 -0.124 0.000 0.795 334 P CB 0.015 31.674 31.700 -0.069 0.000 0.775 335 Q N -1.916 117.785 119.800 -0.166 0.000 2.488 335 Q HA 0.023 4.364 4.340 0.001 0.000 0.211 335 Q C 1.832 177.877 176.000 0.075 0.000 0.967 335 Q CA 0.880 56.626 55.803 -0.094 0.000 0.926 335 Q CB -0.718 27.805 28.738 -0.360 0.000 0.992 335 Q HN 0.215 nan 8.270 nan 0.000 0.506 336 M N -0.339 119.233 119.600 -0.047 0.000 2.296 336 M HA -0.090 4.390 4.480 0.001 0.000 0.265 336 M C 1.785 178.108 176.300 0.038 0.000 1.064 336 M CA 1.344 56.636 55.300 -0.013 0.000 1.109 336 M CB -0.826 31.666 32.600 -0.182 0.000 1.396 336 M HN 0.222 nan 8.290 nan 0.000 0.430 337 S N 0.524 116.185 115.700 -0.066 0.000 2.387 337 S HA 0.016 4.487 4.470 0.001 0.000 0.226 337 S C 2.121 176.551 174.600 -0.285 0.000 1.026 337 S CA 1.016 59.055 58.200 -0.269 0.000 0.972 337 S CB -0.586 62.418 63.200 -0.326 0.000 0.814 337 S HN 0.481 nan 8.310 nan 0.000 0.477 338 A N 1.506 124.338 122.820 0.019 0.000 1.897 338 A HA 0.151 4.472 4.320 0.001 0.000 0.215 338 A C 1.882 179.578 177.584 0.187 0.000 1.181 338 A CA 1.078 53.219 52.037 0.174 0.000 0.620 338 A CB -0.903 18.218 19.000 0.202 0.000 0.821 338 A HN 0.492 nan 8.150 nan 0.000 0.443 339 F N -0.700 119.275 119.950 0.042 0.000 2.046 339 F HA -0.209 4.318 4.527 0.001 0.000 0.297 339 F C 2.126 177.899 175.800 -0.046 0.000 1.123 339 F CA 1.864 59.807 58.000 -0.095 0.000 1.199 339 F CB -0.725 38.102 39.000 -0.289 0.000 0.972 339 F HN 0.395 nan 8.300 nan 0.000 0.474 340 W N -0.856 120.345 121.300 -0.164 0.000 2.321 340 W HA -0.307 4.355 4.660 0.002 0.000 0.306 340 W C 2.452 178.897 176.519 -0.124 0.000 1.217 340 W CA 1.043 58.235 57.345 -0.256 0.000 1.257 340 W CB -0.598 28.805 29.460 -0.095 0.000 1.145 340 W HN 0.119 nan 8.180 nan 0.000 0.509 341 Y N -0.127 120.287 120.300 0.191 0.000 2.089 341 Y HA -0.240 4.310 4.550 0.001 0.000 0.282 341 Y C 2.462 178.390 175.900 0.047 0.000 1.139 341 Y CA 1.155 59.318 58.100 0.105 0.000 1.123 341 Y CB -1.684 36.827 38.460 0.084 0.000 0.980 341 Y HN -0.059 nan 8.280 nan 0.000 0.493 342 A N -0.475 122.460 122.820 0.192 0.000 1.948 342 A HA -0.168 4.153 4.320 0.001 0.000 0.220 342 A C 2.444 180.045 177.584 0.028 0.000 1.177 342 A CA 2.215 54.300 52.037 0.080 0.000 0.636 342 A CB -1.178 17.850 19.000 0.047 0.000 0.815 342 A HN 0.280 nan 8.150 nan 0.000 0.449 343 V N -0.516 119.371 119.914 -0.045 0.000 2.719 343 V HA -0.139 3.982 4.120 0.001 0.000 0.252 343 V C 2.511 178.670 176.094 0.110 0.000 1.065 343 V CA 1.687 63.976 62.300 -0.019 0.000 1.086 343 V CB -0.767 30.939 31.823 -0.196 0.000 0.700 343 V HN 0.599 nan 8.190 nan 0.000 0.467 344 R N 0.262 120.854 120.500 0.155 0.000 2.083 344 R HA -0.179 4.162 4.340 0.001 0.000 0.237 344 R C 2.369 178.739 176.300 0.117 0.000 1.137 344 R CA 2.261 58.460 56.100 0.164 0.000 0.951 344 R CB -0.472 29.936 30.300 0.179 0.000 0.851 344 R HN 0.540 nan 8.270 nan 0.000 0.434 345 T N 0.775 115.385 114.554 0.093 0.000 2.643 345 T HA -0.135 4.216 4.350 0.001 0.000 0.264 345 T C 1.886 176.620 174.700 0.057 0.000 1.045 345 T CA 1.489 63.627 62.100 0.062 0.000 1.155 345 T CB -0.528 68.368 68.868 0.047 0.000 0.863 345 T HN 0.451 nan 8.240 nan 0.000 0.420 346 A N 1.105 123.958 122.820 0.055 0.000 1.915 346 A HA -0.165 4.156 4.320 0.001 0.000 0.220 346 A C 2.573 180.190 177.584 0.055 0.000 1.198 346 A CA 2.146 54.212 52.037 0.047 0.000 0.647 346 A CB -1.258 17.768 19.000 0.043 0.000 0.825 346 A HN 0.392 nan 8.150 nan 0.000 0.456 347 V N -0.620 119.342 119.914 0.081 0.000 2.548 347 V HA -0.167 3.954 4.120 0.001 0.000 0.249 347 V C 2.295 178.431 176.094 0.070 0.000 1.055 347 V CA 1.699 64.053 62.300 0.090 0.000 1.065 347 V CB -0.575 31.335 31.823 0.145 0.000 0.681 347 V HN 0.553 nan 8.190 nan 0.000 0.462 348 I N 0.082 120.691 120.570 0.065 0.000 2.270 348 I HA -0.091 4.080 4.170 0.001 0.000 0.239 348 I C 2.341 178.476 176.117 0.030 0.000 1.080 348 I CA 0.915 62.243 61.300 0.046 0.000 1.383 348 I CB -0.387 37.641 38.000 0.047 0.000 1.097 348 I HN 0.257 nan 8.210 nan 0.000 0.420 349 N N 1.387 120.104 118.700 0.029 0.000 2.132 349 N HA -0.206 4.535 4.740 0.001 0.000 0.191 349 N C 1.703 177.223 175.510 0.016 0.000 1.015 349 N CA 1.743 54.805 53.050 0.020 0.000 0.864 349 N CB -0.407 38.092 38.487 0.020 0.000 1.006 349 N HN 0.399 nan 8.380 nan 0.000 0.430 350 A N 0.320 123.152 122.820 0.020 0.000 1.930 350 A HA 0.231 4.552 4.320 0.001 0.000 0.215 350 A C 2.320 179.910 177.584 0.010 0.000 1.176 350 A CA 1.426 53.471 52.037 0.014 0.000 0.632 350 A CB -0.642 18.368 19.000 0.016 0.000 0.819 350 A HN 0.294 nan 8.150 nan 0.000 0.445 351 A N 0.640 123.467 122.820 0.013 0.000 1.858 351 A HA -0.114 4.207 4.320 0.001 0.000 0.216 351 A C 2.495 180.079 177.584 -0.000 0.000 1.190 351 A CA 2.387 54.426 52.037 0.004 0.000 0.617 351 A CB -1.097 17.905 19.000 0.004 0.000 0.827 351 A HN 0.768 nan 8.150 nan 0.000 0.443 352 S N -1.524 114.177 115.700 0.002 0.000 2.382 352 S HA 0.224 4.695 4.470 0.001 0.000 0.228 352 S C 1.659 176.259 174.600 -0.001 0.000 1.027 352 S CA 1.526 59.726 58.200 -0.000 0.000 0.991 352 S CB -0.628 62.574 63.200 0.002 0.000 0.823 352 S HN 1.953 nan 8.310 nan 0.000 0.469 353 G N 1.096 109.898 108.800 0.002 0.000 2.192 353 G HA2 -0.233 3.727 3.960 0.001 0.000 0.193 353 G HA3 -0.233 3.727 3.960 0.001 0.000 0.193 353 G C 0.669 175.571 174.900 0.003 0.000 0.999 353 G CA 0.176 45.276 45.100 0.001 0.000 0.659 353 G HN 0.491 nan 8.290 nan 0.000 0.503 354 R N 0.305 120.808 120.500 0.004 0.000 2.357 354 R HA 0.223 4.564 4.340 0.001 0.000 0.202 354 R C 0.671 176.975 176.300 0.006 0.000 1.047 354 R CA 1.331 57.434 56.100 0.005 0.000 1.034 354 R CB -0.031 30.273 30.300 0.006 0.000 0.875 354 R HN 0.542 nan 8.270 nan 0.000 0.473 355 Q N -1.165 118.639 119.800 0.007 0.000 2.647 355 Q HA 0.108 4.449 4.340 0.001 0.000 0.283 355 Q C -1.374 174.631 176.000 0.007 0.000 0.943 355 Q CA -0.620 55.188 55.803 0.008 0.000 0.813 355 Q CB 2.151 30.896 28.738 0.011 0.000 1.477 355 Q HN 0.221 nan 8.270 nan 0.000 0.393 356 T N -2.385 112.173 114.554 0.007 0.000 2.918 356 T HA 0.354 4.704 4.350 0.001 0.000 0.283 356 T C 1.314 176.018 174.700 0.007 0.000 1.001 356 T CA -0.654 61.450 62.100 0.006 0.000 1.041 356 T CB 0.961 69.833 68.868 0.006 0.000 1.028 356 T HN 0.335 nan 8.240 nan 0.000 0.511 357 V N 1.604 121.522 119.914 0.006 0.000 2.231 357 V HA -0.243 3.878 4.120 0.001 0.000 0.250 357 V C 2.458 178.555 176.094 0.005 0.000 1.058 357 V CA 2.379 64.682 62.300 0.005 0.000 1.022 357 V CB -0.949 30.876 31.823 0.004 0.000 0.640 357 V HN 0.892 nan 8.190 nan 0.000 0.445 358 D N -0.291 120.112 120.400 0.005 0.000 2.106 358 D HA -0.197 4.443 4.640 0.001 0.000 0.191 358 D C 2.225 178.528 176.300 0.006 0.000 0.997 358 D CA 1.675 55.678 54.000 0.005 0.000 0.834 358 D CB -0.368 40.435 40.800 0.006 0.000 0.956 358 D HN 0.566 nan 8.370 nan 0.000 0.448 359 E N 0.056 120.261 120.200 0.008 0.000 2.085 359 E HA -0.159 4.192 4.350 0.001 0.000 0.194 359 E C 2.047 178.653 176.600 0.011 0.000 0.994 359 E CA 1.069 57.475 56.400 0.009 0.000 0.801 359 E CB -0.050 29.655 29.700 0.009 0.000 0.743 359 E HN 0.242 nan 8.360 nan 0.000 0.453 360 A N 0.827 123.655 122.820 0.012 0.000 1.854 360 A HA -0.112 4.208 4.320 0.001 0.000 0.214 360 A C 2.119 179.713 177.584 0.017 0.000 1.192 360 A CA 0.902 52.948 52.037 0.016 0.000 0.611 360 A CB -0.552 18.459 19.000 0.019 0.000 0.832 360 A HN 0.150 nan 8.150 nan 0.000 0.442 361 L N -0.621 120.610 121.223 0.012 0.000 2.291 361 L HA -0.080 4.261 4.340 0.001 0.000 0.214 361 L C 2.501 179.374 176.870 0.005 0.000 1.120 361 L CA 1.300 56.145 54.840 0.008 0.000 0.799 361 L CB -0.284 41.774 42.059 -0.001 0.000 0.925 361 L HN 0.417 nan 8.230 nan 0.000 0.446 362 K N 0.023 120.427 120.400 0.007 0.000 2.314 362 K HA -0.100 4.221 4.320 0.001 0.000 0.198 362 K C 1.067 177.676 176.600 0.015 0.000 1.045 362 K CA 0.758 57.050 56.287 0.009 0.000 0.988 362 K CB 0.312 32.817 32.500 0.009 0.000 0.783 362 K HN 0.135 nan 8.250 nan 0.000 0.484 363 D N 0.556 120.966 120.400 0.017 0.000 2.183 363 D HA 0.005 4.646 4.640 0.001 0.000 0.203 363 D C 1.595 177.911 176.300 0.026 0.000 0.969 363 D CA 0.998 55.011 54.000 0.021 0.000 0.842 363 D CB 0.220 41.032 40.800 0.020 0.000 0.957 363 D HN 0.293 nan 8.370 nan 0.000 0.484 364 A N 0.163 122.997 122.820 0.023 0.000 1.930 364 A HA -0.138 4.183 4.320 0.001 0.000 0.215 364 A C 2.077 179.677 177.584 0.026 0.000 1.176 364 A CA 1.423 53.474 52.037 0.024 0.000 0.632 364 A CB -0.557 18.450 19.000 0.011 0.000 0.819 364 A HN 0.184 nan 8.150 nan 0.000 0.445 365 Q N -0.234 119.578 119.800 0.020 0.000 2.170 365 Q HA -0.110 4.231 4.340 0.001 0.000 0.203 365 Q C 1.800 177.824 176.000 0.040 0.000 0.976 365 Q CA 2.408 58.224 55.803 0.020 0.000 0.858 365 Q CB -0.642 28.099 28.738 0.005 0.000 0.907 365 Q HN 0.512 nan 8.270 nan 0.000 0.433 366 T N 0.097 114.674 114.554 0.038 0.000 2.812 366 T HA -0.014 4.337 4.350 0.001 0.000 0.264 366 T C 1.605 176.339 174.700 0.057 0.000 1.042 366 T CA 1.197 63.324 62.100 0.045 0.000 1.140 366 T CB -0.074 68.815 68.868 0.035 0.000 0.870 366 T HN 0.326 nan 8.240 nan 0.000 0.445 367 R N 0.428 120.963 120.500 0.058 0.000 2.066 367 R HA 0.055 4.396 4.340 0.001 0.000 0.232 367 R C 2.420 178.779 176.300 0.098 0.000 1.131 367 R CA 1.216 57.359 56.100 0.071 0.000 0.955 367 R CB -0.571 29.771 30.300 0.070 0.000 0.851 367 R HN 0.356 nan 8.270 nan 0.000 0.432 368 I N 0.616 121.249 120.570 0.106 0.000 2.127 368 I HA -0.251 3.920 4.170 0.001 0.000 0.241 368 I C 2.264 178.488 176.117 0.178 0.000 1.075 368 I CA 1.804 63.198 61.300 0.156 0.000 1.334 368 I CB -0.456 37.627 38.000 0.139 0.000 1.040 368 I HN 0.286 nan 8.210 nan 0.000 0.405 369 T N -1.755 112.884 114.554 0.141 0.000 3.169 369 T HA 0.077 4.428 4.350 0.001 0.000 0.250 369 T C 0.954 175.717 174.700 0.106 0.000 1.111 369 T CA -0.299 61.886 62.100 0.142 0.000 1.010 369 T CB -0.132 68.810 68.868 0.122 0.000 0.984 369 T HN 0.090 nan 8.240 nan 0.000 0.537 370 K N 0.000 120.457 120.400 0.095 0.000 2.780 370 K HA 0.000 4.321 4.320 0.001 0.000 0.191 370 K CA 0.000 56.331 56.287 0.074 0.000 0.838 370 K CB 0.000 32.542 32.500 0.070 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543