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 2icx_1_B DATA FIRST_RESID 8 DATA SEQUENCE LPQLKSAVDG LTEMSESEKS GFISLVSRYL SGXXQHIEWS KIQTPTDEIV DATA SEQUENCE VPYEKMTPVS QDVAETKNLL DKLVVLKLNG GLGTTMGCTG PKSVIEVRDG DATA SEQUENCE LTFLDLIVIQ IENLNNKYGC KVPLVLMNSF NTHDDTHKIV EKYTNSNVDI DATA SEQUENCE HTFNQSKYPR VVADEFVPWP SKGKTDKEGW YPPGHGDVFP ALMNSGKLDT DATA SEQUENCE FLSQGKEYVF VANSDNLGAI VDLTILKHLI QNKNEYCMEV TPKTXADVKG DATA SEQUENCE GTLISYEGKV QLLEIAQVPD EHVNEFKSIE KFKIFNTNNL WVNLKAIKKL DATA SEQUENCE VEADALKMEI IPNPKEVDGV KVLQLETAAG AAIRFFDNAI GVNVPRSRFL DATA SEQUENCE PVKASSDLLL VQSDLYTLVD GFVTRNKART NPSNPSIELG PEFKKVATFL DATA SEQUENCE SRFKSIPSIV ELDSLKVSGD VWFGSSIVLK GKVTVAAKSG VKLEIPDRAV DATA SEQUENCE VENKNINGPE DL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.921 176.870 0.085 0.000 1.165 8 L CA 0.000 54.913 54.840 0.121 0.000 0.813 8 L CB 0.000 42.104 42.059 0.075 0.000 0.961 9 P HA -0.272 nan 4.420 nan 0.000 0.219 9 P C 1.346 178.679 177.300 0.055 0.000 1.158 9 P CA 2.427 65.555 63.100 0.048 0.000 0.895 9 P CB -0.060 31.663 31.700 0.038 0.000 0.792 10 Q N -0.817 119.024 119.800 0.069 0.000 2.050 10 Q HA -0.180 4.161 4.340 0.000 0.000 0.202 10 Q C 2.190 178.231 176.000 0.068 0.000 0.980 10 Q CA 1.333 57.177 55.803 0.069 0.000 0.840 10 Q CB -0.741 28.046 28.738 0.082 0.000 0.898 10 Q HN 0.182 nan 8.270 nan 0.000 0.424 11 L N 0.839 122.115 121.223 0.089 0.000 2.017 11 L HA -0.204 4.136 4.340 0.000 0.000 0.208 11 L C 2.637 179.539 176.870 0.054 0.000 1.073 11 L CA 1.920 56.790 54.840 0.051 0.000 0.745 11 L CB -0.319 41.752 42.059 0.020 0.000 0.894 11 L HN 0.211 nan 8.230 nan 0.000 0.432 12 K N -0.861 119.571 120.400 0.054 0.000 2.063 12 K HA -0.204 4.116 4.320 0.000 0.000 0.208 12 K C 2.113 178.741 176.600 0.047 0.000 1.048 12 K CA 1.869 58.185 56.287 0.049 0.000 0.928 12 K CB -0.151 32.371 32.500 0.036 0.000 0.713 12 K HN 0.260 nan 8.250 nan 0.000 0.442 13 S N 0.132 115.856 115.700 0.041 0.000 2.359 13 S HA -0.177 4.293 4.470 0.000 0.000 0.224 13 S C 1.962 176.581 174.600 0.032 0.000 1.035 13 S CA 1.311 59.531 58.200 0.034 0.000 1.018 13 S CB -0.406 62.813 63.200 0.032 0.000 0.876 13 S HN 0.574 nan 8.310 nan 0.000 0.448 14 A N 0.820 123.658 122.820 0.031 0.000 1.877 14 A HA -0.057 4.263 4.320 0.000 0.000 0.216 14 A C 2.336 179.934 177.584 0.023 0.000 1.186 14 A CA 1.631 53.680 52.037 0.020 0.000 0.620 14 A CB -1.034 17.971 19.000 0.008 0.000 0.822 14 A HN 0.346 nan 8.150 nan 0.000 0.443 15 V N 0.825 120.766 119.914 0.045 0.000 2.332 15 V HA -0.274 3.846 4.120 0.000 0.000 0.248 15 V C 2.094 178.219 176.094 0.052 0.000 1.055 15 V CA 2.381 64.717 62.300 0.059 0.000 1.038 15 V CB -0.820 31.087 31.823 0.139 0.000 0.651 15 V HN 0.510 nan 8.190 nan 0.000 0.450 16 D N 0.386 120.814 120.400 0.047 0.000 2.265 16 D HA -0.110 4.531 4.640 0.000 0.000 0.208 16 D C 2.019 178.338 176.300 0.031 0.000 0.977 16 D CA 1.480 55.502 54.000 0.037 0.000 0.871 16 D CB -0.222 40.597 40.800 0.031 0.000 0.925 16 D HN 0.540 nan 8.370 nan 0.000 0.485 17 G N -0.407 108.410 108.800 0.029 0.000 2.939 17 G HA2 0.074 4.034 3.960 0.000 0.000 0.210 17 G HA3 0.074 4.034 3.960 0.000 0.000 0.210 17 G C 0.674 175.593 174.900 0.032 0.000 1.160 17 G CA -0.278 44.836 45.100 0.024 0.000 0.770 17 G HN 0.191 nan 8.290 nan 0.000 0.543 18 L N 2.729 123.980 121.223 0.047 0.000 2.334 18 L HA 0.150 4.490 4.340 0.000 0.000 0.286 18 L C 2.138 179.054 176.870 0.076 0.000 1.108 18 L CA -0.209 54.682 54.840 0.087 0.000 0.875 18 L CB 0.781 42.921 42.059 0.135 0.000 1.246 18 L HN 0.215 nan 8.230 nan 0.000 0.439 19 T N -2.054 112.529 114.554 0.049 0.000 2.881 19 T HA -0.203 4.147 4.350 0.000 0.000 0.270 19 T C 1.517 176.209 174.700 -0.013 0.000 1.068 19 T CA 1.198 63.307 62.100 0.015 0.000 1.131 19 T CB 0.061 68.931 68.868 0.004 0.000 0.871 19 T HN 0.481 nan 8.240 nan 0.000 0.479 20 E N 0.835 121.024 120.200 -0.019 0.000 2.274 20 E HA 0.081 4.431 4.350 0.000 0.000 0.194 20 E C 0.657 177.147 176.600 -0.184 0.000 0.996 20 E CA 0.375 56.688 56.400 -0.144 0.000 0.840 20 E CB -0.546 28.999 29.700 -0.258 0.000 0.772 20 E HN 0.633 nan 8.360 nan 0.000 0.491 21 M N 1.342 120.901 119.600 -0.069 0.000 2.185 21 M HA 0.120 4.600 4.480 0.000 0.000 0.357 21 M C 0.322 176.610 176.300 -0.020 0.000 1.260 21 M CA -0.424 54.851 55.300 -0.041 0.000 1.124 21 M CB 1.374 34.008 32.600 0.058 0.000 1.600 21 M HN 0.030 nan 8.290 nan 0.000 0.467 22 S N 1.973 117.662 115.700 -0.017 0.000 2.584 22 S HA 0.086 4.556 4.470 0.000 0.000 0.270 22 S C 0.943 175.558 174.600 0.026 0.000 1.346 22 S CA -0.551 57.650 58.200 0.002 0.000 1.018 22 S CB 0.867 64.072 63.200 0.008 0.000 0.899 22 S HN 0.680 nan 8.310 nan 0.000 0.542 23 E N 1.406 121.620 120.200 0.023 0.000 2.118 23 E HA -0.130 4.220 4.350 0.000 0.000 0.195 23 E C 2.389 179.016 176.600 0.046 0.000 0.992 23 E CA 1.751 58.169 56.400 0.031 0.000 0.804 23 E CB -0.809 28.904 29.700 0.022 0.000 0.741 23 E HN 0.877 nan 8.360 nan 0.000 0.458 24 S N 0.280 116.013 115.700 0.054 0.000 2.406 24 S HA -0.070 4.400 4.470 0.000 0.000 0.228 24 S C 1.822 176.495 174.600 0.122 0.000 1.020 24 S CA 0.731 58.977 58.200 0.076 0.000 0.965 24 S CB -0.136 63.106 63.200 0.070 0.000 0.798 24 S HN 0.228 nan 8.310 nan 0.000 0.488 25 E N 1.692 121.974 120.200 0.138 0.000 2.072 25 E HA -0.086 4.264 4.350 0.000 0.000 0.191 25 E C 2.157 178.819 176.600 0.103 0.000 0.985 25 E CA 1.091 57.628 56.400 0.229 0.000 0.801 25 E CB -0.124 29.709 29.700 0.222 0.000 0.750 25 E HN 0.585 nan 8.360 nan 0.000 0.452 26 K N 0.704 121.145 120.400 0.069 0.000 2.009 26 K HA -0.157 4.163 4.320 0.000 0.000 0.210 26 K C 2.536 179.166 176.600 0.051 0.000 1.049 26 K CA 1.768 58.089 56.287 0.057 0.000 0.929 26 K CB -0.261 32.272 32.500 0.055 0.000 0.714 26 K HN 0.090 nan 8.250 nan 0.000 0.440 27 S N 0.331 116.062 115.700 0.051 0.000 2.383 27 S HA -0.075 4.395 4.470 0.000 0.000 0.227 27 S C 2.271 176.896 174.600 0.041 0.000 1.026 27 S CA 1.030 59.254 58.200 0.040 0.000 0.981 27 S CB -0.687 62.537 63.200 0.040 0.000 0.818 27 S HN 0.380 nan 8.310 nan 0.000 0.472 28 G N 0.763 109.615 108.800 0.088 0.000 2.421 28 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 28 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 28 G C 1.205 176.137 174.900 0.053 0.000 1.171 28 G CA 0.830 46.027 45.100 0.162 0.000 0.775 28 G HN 0.519 nan 8.290 nan 0.000 0.543 29 F N 1.469 121.132 119.950 -0.478 0.000 2.102 29 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 29 F C 2.418 178.073 175.800 -0.241 0.000 1.105 29 F CA 0.809 58.355 58.000 -0.756 0.000 1.239 29 F CB -0.083 38.276 39.000 -1.069 0.000 0.991 29 F HN 0.002 nan 8.300 nan 0.000 0.474 30 I N -0.340 120.082 120.570 -0.246 0.000 2.286 30 I HA -0.262 3.908 4.170 0.000 0.000 0.248 30 I C 2.703 178.719 176.117 -0.168 0.000 1.115 30 I CA 1.527 62.682 61.300 -0.241 0.000 1.392 30 I CB -1.785 36.175 38.000 -0.068 0.000 1.065 30 I HN 0.255 nan 8.210 nan 0.000 0.418 31 S N 0.943 116.589 115.700 -0.089 0.000 2.359 31 S HA -0.149 4.321 4.470 0.000 0.000 0.224 31 S C 2.138 176.721 174.600 -0.029 0.000 1.035 31 S CA 1.238 59.417 58.200 -0.033 0.000 1.018 31 S CB -0.157 63.050 63.200 0.012 0.000 0.876 31 S HN 0.355 nan 8.310 nan 0.000 0.448 32 L N 0.871 122.070 121.223 -0.040 0.000 2.017 32 L HA -0.094 4.246 4.340 0.000 0.000 0.208 32 L C 2.509 179.365 176.870 -0.022 0.000 1.073 32 L CA 1.256 56.101 54.840 0.009 0.000 0.745 32 L CB -0.829 41.284 42.059 0.089 0.000 0.894 32 L HN 0.241 nan 8.230 nan 0.000 0.432 33 V N -0.515 119.265 119.914 -0.224 0.000 2.287 33 V HA -0.318 3.802 4.120 0.000 0.000 0.248 33 V C 2.626 178.771 176.094 0.086 0.000 1.053 33 V CA 2.126 64.366 62.300 -0.099 0.000 1.027 33 V CB -0.508 31.101 31.823 -0.355 0.000 0.646 33 V HN 0.406 nan 8.190 nan 0.000 0.447 34 S N -0.541 115.163 115.700 0.007 0.000 2.365 34 S HA -0.257 4.213 4.470 0.000 0.000 0.225 34 S C 2.066 176.693 174.600 0.045 0.000 1.039 34 S CA 1.774 59.991 58.200 0.029 0.000 1.033 34 S CB -0.355 62.847 63.200 0.004 0.000 0.887 34 S HN 0.547 nan 8.310 nan 0.000 0.447 35 R N -0.691 119.845 120.500 0.061 0.000 2.090 35 R HA -0.025 4.315 4.340 0.000 0.000 0.228 35 R C 2.250 178.608 176.300 0.096 0.000 1.110 35 R CA 1.179 57.319 56.100 0.067 0.000 0.973 35 R CB -0.484 29.862 30.300 0.076 0.000 0.869 35 R HN 0.506 nan 8.270 nan 0.000 0.440 36 Y N 1.862 122.176 120.300 0.023 0.000 2.128 36 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 36 Y C 1.927 177.826 175.900 -0.002 0.000 1.154 36 Y CA 1.522 59.642 58.100 0.033 0.000 1.149 36 Y CB -0.317 38.186 38.460 0.071 0.000 0.976 36 Y HN -0.072 nan 8.280 nan 0.000 0.505 37 L N -1.297 119.864 121.223 -0.104 0.000 2.109 37 L HA -0.173 4.167 4.340 0.000 0.000 0.207 37 L C 2.605 179.377 176.870 -0.163 0.000 1.086 37 L CA 1.176 55.880 54.840 -0.227 0.000 0.760 37 L CB -0.787 41.214 42.059 -0.095 0.000 0.910 37 L HN 0.121 nan 8.230 nan 0.000 0.437 38 S N -0.482 115.173 115.700 -0.075 0.000 2.372 38 S HA -0.062 4.408 4.470 0.000 0.000 0.227 38 S C 1.131 175.698 174.600 -0.055 0.000 1.044 38 S CA 1.041 59.213 58.200 -0.047 0.000 1.050 38 S CB -0.470 62.723 63.200 -0.012 0.000 0.901 38 S HN 0.683 nan 8.310 nan 0.000 0.447 43 H N 3.322 122.411 119.070 0.032 0.000 2.552 43 H HA 0.370 4.926 4.556 0.000 0.000 0.311 43 H C 0.038 175.388 175.328 0.037 0.000 1.071 43 H CA -0.687 55.378 56.048 0.028 0.000 1.307 43 H CB 1.127 30.915 29.762 0.042 0.000 1.416 43 H HN 0.363 nan 8.280 nan 0.000 0.464 44 I N 3.665 124.291 120.570 0.094 0.000 2.337 44 I HA 0.007 4.177 4.170 0.000 0.000 0.291 44 I C 0.313 176.532 176.117 0.169 0.000 1.046 44 I CA -0.065 61.206 61.300 -0.049 0.000 1.324 44 I CB 0.492 38.396 38.000 -0.160 0.000 1.409 44 I HN 0.672 nan 8.210 nan 0.000 0.494 45 E N 6.784 127.172 120.200 0.313 0.000 2.052 45 E HA -0.031 4.319 4.350 0.000 0.000 0.283 45 E C 0.598 177.395 176.600 0.329 0.000 1.071 45 E CA -0.297 56.294 56.400 0.319 0.000 0.851 45 E CB 0.917 30.783 29.700 0.277 0.000 1.066 45 E HN 0.646 nan 8.360 nan 0.000 0.396 46 W N 3.684 125.039 121.300 0.092 0.000 2.321 46 W HA -0.272 4.389 4.660 0.000 0.000 0.306 46 W C 1.621 178.156 176.519 0.026 0.000 1.217 46 W CA 2.224 59.561 57.345 -0.014 0.000 1.257 46 W CB 0.016 29.297 29.460 -0.298 0.000 1.145 46 W HN 0.499 nan 8.180 nan 0.000 0.509 47 S N -0.100 115.717 115.700 0.195 0.000 2.507 47 S HA -0.116 4.354 4.470 0.000 0.000 0.235 47 S C 1.445 176.060 174.600 0.024 0.000 0.988 47 S CA 0.891 59.153 58.200 0.103 0.000 0.944 47 S CB -0.320 62.960 63.200 0.132 0.000 0.762 47 S HN 0.268 nan 8.310 nan 0.000 0.526 48 K N 0.349 120.781 120.400 0.053 0.000 2.367 48 K HA 0.337 4.657 4.320 0.000 0.000 0.194 48 K C 0.085 176.699 176.600 0.024 0.000 1.027 48 K CA -0.101 56.184 56.287 -0.004 0.000 1.075 48 K CB 0.116 32.571 32.500 -0.076 0.000 0.845 48 K HN 0.443 nan 8.250 nan 0.000 0.529 49 I N 2.428 123.006 120.570 0.014 0.000 2.556 49 I HA -0.067 4.103 4.170 0.000 0.000 0.284 49 I C 0.258 176.331 176.117 -0.072 0.000 1.114 49 I CA 0.543 61.830 61.300 -0.020 0.000 1.418 49 I CB 0.522 38.342 38.000 -0.300 0.000 1.394 49 I HN 0.033 nan 8.210 nan 0.000 0.552 50 Q N 3.839 123.629 119.800 -0.018 0.000 2.433 50 Q HA 0.410 4.750 4.340 0.000 0.000 0.279 50 Q C -0.832 175.150 176.000 -0.029 0.000 1.105 50 Q CA -0.918 54.858 55.803 -0.046 0.000 0.815 50 Q CB 2.359 31.074 28.738 -0.039 0.000 1.403 50 Q HN 0.517 nan 8.270 nan 0.000 0.435 51 T N 3.343 117.856 114.554 -0.067 0.000 2.851 51 T HA 0.239 4.589 4.350 0.000 0.000 0.298 51 T C -2.271 172.414 174.700 -0.025 0.000 0.977 51 T CA -0.977 61.090 62.100 -0.056 0.000 1.126 51 T CB 0.225 69.031 68.868 -0.102 0.000 0.916 51 T HN 0.267 nan 8.240 nan 0.000 0.529 52 P HA 0.176 nan 4.420 nan 0.000 0.271 52 P C 0.403 177.695 177.300 -0.013 0.000 1.216 52 P CA -0.466 62.633 63.100 -0.002 0.000 0.776 52 P CB 0.187 31.893 31.700 0.010 0.000 0.881 53 T N -1.552 112.994 114.554 -0.014 0.000 2.766 53 T HA 0.090 4.441 4.350 0.000 0.000 0.295 53 T C 0.757 175.448 174.700 -0.015 0.000 1.024 53 T CA -0.373 61.717 62.100 -0.016 0.000 1.018 53 T CB 0.261 69.121 68.868 -0.014 0.000 1.002 53 T HN 0.218 nan 8.240 nan 0.000 0.532 54 D N 0.033 120.422 120.400 -0.018 0.000 2.378 54 D HA -0.001 4.639 4.640 0.000 0.000 0.222 54 D C 1.635 177.924 176.300 -0.019 0.000 0.980 54 D CA 0.640 54.627 54.000 -0.021 0.000 0.907 54 D CB -0.079 40.707 40.800 -0.023 0.000 0.899 54 D HN 0.620 nan 8.370 nan 0.000 0.527 55 E N -0.407 119.788 120.200 -0.009 0.000 2.230 55 E HA 0.017 4.367 4.350 0.000 0.000 0.192 55 E C 1.713 178.320 176.600 0.010 0.000 0.987 55 E CA 0.334 56.736 56.400 0.003 0.000 0.841 55 E CB 0.292 29.995 29.700 0.006 0.000 0.783 55 E HN 0.201 nan 8.360 nan 0.000 0.481 56 I N -0.648 119.925 120.570 0.004 0.000 3.172 56 I HA 0.069 4.239 4.170 0.000 0.000 0.278 56 I C 0.275 176.394 176.117 0.003 0.000 1.174 56 I CA 0.421 61.727 61.300 0.011 0.000 1.445 56 I CB 0.200 38.206 38.000 0.011 0.000 1.175 56 I HN -0.243 nan 8.210 nan 0.000 0.447 57 V N 3.246 123.155 119.914 -0.009 0.000 2.275 57 V HA 0.267 4.387 4.120 0.000 0.000 0.272 57 V C 0.019 176.089 176.094 -0.040 0.000 1.028 57 V CA -0.548 61.741 62.300 -0.018 0.000 0.810 57 V CB 1.676 33.493 31.823 -0.010 0.000 1.043 57 V HN -0.127 nan 8.190 nan 0.000 0.453 58 V N 8.134 128.005 119.914 -0.072 0.000 2.470 58 V HA 0.211 4.332 4.120 0.000 0.000 0.276 58 V C -2.064 173.973 176.094 -0.095 0.000 1.040 58 V CA -1.685 60.547 62.300 -0.114 0.000 1.008 58 V CB 1.018 32.693 31.823 -0.247 0.000 0.990 58 V HN 0.656 nan 8.190 nan 0.000 0.477 59 P HA -0.002 nan 4.420 nan 0.000 0.264 59 P C 0.290 177.567 177.300 -0.039 0.000 1.193 59 P CA 0.131 63.212 63.100 -0.031 0.000 0.763 59 P CB 0.320 32.005 31.700 -0.026 0.000 0.810 60 Y N 3.741 123.975 120.300 -0.110 0.000 2.256 60 Y HA -0.267 4.284 4.550 0.000 0.000 0.288 60 Y C 1.640 177.479 175.900 -0.102 0.000 1.155 60 Y CA 1.836 59.861 58.100 -0.125 0.000 1.203 60 Y CB -0.169 38.233 38.460 -0.097 0.000 0.980 60 Y HN 0.331 nan 8.280 nan 0.000 0.530 61 E N 0.283 120.488 120.200 0.008 0.000 2.268 61 E HA -0.129 4.221 4.350 0.000 0.000 0.195 61 E C 1.721 178.248 176.600 -0.120 0.000 0.995 61 E CA 1.156 57.533 56.400 -0.038 0.000 0.836 61 E CB -0.133 29.583 29.700 0.027 0.000 0.763 61 E HN 0.448 nan 8.360 nan 0.000 0.491 62 K N -0.372 119.949 120.400 -0.133 0.000 2.418 62 K HA 0.148 4.468 4.320 0.000 0.000 0.195 62 K C 0.320 176.831 176.600 -0.148 0.000 1.035 62 K CA 0.142 56.359 56.287 -0.117 0.000 1.003 62 K CB 0.170 32.619 32.500 -0.085 0.000 0.793 62 K HN 0.164 nan 8.250 nan 0.000 0.494 63 M N 0.965 120.411 119.600 -0.257 0.000 2.250 63 M HA 0.076 4.556 4.480 0.000 0.000 0.344 63 M C 0.020 176.198 176.300 -0.204 0.000 1.150 63 M CA 0.161 55.321 55.300 -0.233 0.000 1.147 63 M CB 1.161 33.525 32.600 -0.394 0.000 1.498 63 M HN -0.158 nan 8.290 nan 0.000 0.461 64 T N 3.503 117.985 114.554 -0.121 0.000 2.737 64 T HA 0.306 4.657 4.350 0.000 0.000 0.296 64 T C -2.247 172.374 174.700 -0.133 0.000 0.922 64 T CA -1.052 60.981 62.100 -0.112 0.000 1.079 64 T CB 0.090 68.909 68.868 -0.081 0.000 0.892 64 T HN 0.367 nan 8.240 nan 0.000 0.514 65 P HA 0.163 nan 4.420 nan 0.000 0.272 65 P C 0.182 177.427 177.300 -0.091 0.000 1.240 65 P CA -0.742 62.291 63.100 -0.111 0.000 0.791 65 P CB 0.311 31.963 31.700 -0.080 0.000 0.978 66 V N -0.649 119.212 119.914 -0.087 0.000 3.237 66 V HA 0.290 4.410 4.120 0.000 0.000 0.305 66 V C 0.538 176.596 176.094 -0.059 0.000 1.096 66 V CA -0.038 62.213 62.300 -0.081 0.000 1.130 66 V CB 0.226 31.993 31.823 -0.094 0.000 1.048 66 V HN 0.725 nan 8.190 nan 0.000 0.484 67 S N 1.797 117.464 115.700 -0.053 0.000 2.671 67 S HA 0.292 4.762 4.470 0.000 0.000 0.272 67 S C 0.701 175.285 174.600 -0.027 0.000 1.174 67 S CA -0.324 57.853 58.200 -0.038 0.000 1.004 67 S CB 1.119 64.298 63.200 -0.035 0.000 1.077 67 S HN 0.815 nan 8.310 nan 0.000 0.553 68 Q N 0.364 120.154 119.800 -0.016 0.000 2.472 68 Q HA 0.140 4.480 4.340 0.000 0.000 0.208 68 Q C -0.324 175.676 176.000 -0.000 0.000 0.958 68 Q CA 0.432 56.233 55.803 -0.004 0.000 0.932 68 Q CB -0.512 28.226 28.738 0.000 0.000 1.007 68 Q HN 0.710 nan 8.270 nan 0.000 0.508 69 D N 0.404 120.798 120.400 -0.009 0.000 2.336 69 D HA 0.033 4.673 4.640 0.000 0.000 0.249 69 D C 1.008 177.302 176.300 -0.010 0.000 1.213 69 D CA -0.166 53.831 54.000 -0.006 0.000 0.870 69 D CB 1.225 42.019 40.800 -0.010 0.000 1.076 69 D HN -0.214 nan 8.370 nan 0.000 0.483 70 V N 4.258 124.179 119.914 0.011 0.000 2.867 70 V HA -0.207 3.913 4.120 0.000 0.000 0.260 70 V C 2.371 178.457 176.094 -0.012 0.000 1.099 70 V CA 1.732 64.042 62.300 0.017 0.000 1.122 70 V CB -0.734 31.147 31.823 0.096 0.000 0.708 70 V HN 0.687 nan 8.190 nan 0.000 0.490 71 A N -0.018 122.798 122.820 -0.006 0.000 1.972 71 A HA -0.258 4.062 4.320 0.000 0.000 0.219 71 A C 2.308 179.871 177.584 -0.036 0.000 1.169 71 A CA 1.904 53.935 52.037 -0.010 0.000 0.635 71 A CB -0.341 18.657 19.000 -0.003 0.000 0.810 71 A HN 0.647 nan 8.150 nan 0.000 0.446 72 E N -0.780 119.390 120.200 -0.050 0.000 2.046 72 E HA -0.135 4.215 4.350 0.000 0.000 0.190 72 E C 1.958 178.493 176.600 -0.108 0.000 0.982 72 E CA 1.501 57.861 56.400 -0.066 0.000 0.800 72 E CB -0.189 29.473 29.700 -0.064 0.000 0.756 72 E HN 0.488 nan 8.360 nan 0.000 0.449 73 T N 1.199 115.657 114.554 -0.160 0.000 2.652 73 T HA -0.208 4.142 4.350 0.000 0.000 0.267 73 T C 1.796 176.318 174.700 -0.296 0.000 1.039 73 T CA 1.692 63.616 62.100 -0.295 0.000 1.153 73 T CB -0.214 68.356 68.868 -0.496 0.000 0.863 73 T HN 0.153 nan 8.240 nan 0.000 0.428 74 K N 0.747 121.019 120.400 -0.213 0.000 2.026 74 K HA -0.146 4.174 4.320 0.000 0.000 0.208 74 K C 2.292 178.861 176.600 -0.051 0.000 1.048 74 K CA 1.654 57.881 56.287 -0.100 0.000 0.929 74 K CB -0.250 32.249 32.500 -0.003 0.000 0.713 74 K HN 0.150 nan 8.250 nan 0.000 0.439 75 N N 0.687 119.362 118.700 -0.042 0.000 2.149 75 N HA -0.141 4.599 4.740 0.000 0.000 0.188 75 N C 1.807 177.307 175.510 -0.016 0.000 1.019 75 N CA 1.139 54.178 53.050 -0.017 0.000 0.857 75 N CB -0.049 38.428 38.487 -0.016 0.000 0.997 75 N HN 0.172 nan 8.380 nan 0.000 0.426 76 L N -0.255 120.940 121.223 -0.046 0.000 2.072 76 L HA -0.079 4.261 4.340 0.000 0.000 0.205 76 L C 2.169 179.032 176.870 -0.011 0.000 1.079 76 L CA 0.660 55.478 54.840 -0.037 0.000 0.752 76 L CB -0.396 41.615 42.059 -0.079 0.000 0.906 76 L HN 0.229 nan 8.230 nan 0.000 0.436 77 L N -0.377 120.823 121.223 -0.038 0.000 2.042 77 L HA -0.256 4.084 4.340 0.000 0.000 0.210 77 L C 2.033 178.918 176.870 0.026 0.000 1.076 77 L CA 1.092 55.930 54.840 -0.004 0.000 0.749 77 L CB -0.585 41.457 42.059 -0.028 0.000 0.893 77 L HN 0.284 nan 8.230 nan 0.000 0.432 78 D N 0.053 120.467 120.400 0.023 0.000 2.309 78 D HA -0.139 4.501 4.640 0.000 0.000 0.212 78 D C 1.747 178.077 176.300 0.051 0.000 0.968 78 D CA 1.086 55.109 54.000 0.040 0.000 0.882 78 D CB 0.034 40.856 40.800 0.036 0.000 0.918 78 D HN 0.287 nan 8.370 nan 0.000 0.503 79 K N -0.445 119.990 120.400 0.059 0.000 2.374 79 K HA 0.123 4.443 4.320 0.000 0.000 0.196 79 K C 0.015 176.681 176.600 0.110 0.000 1.023 79 K CA -0.302 56.039 56.287 0.091 0.000 1.103 79 K CB 0.801 33.370 32.500 0.114 0.000 0.848 79 K HN -0.016 nan 8.250 nan 0.000 0.528 80 L N 0.873 122.139 121.223 0.073 0.000 2.346 80 L HA 0.348 4.688 4.340 0.000 0.000 0.276 80 L C -0.978 175.864 176.870 -0.047 0.000 1.006 80 L CA -0.797 54.089 54.840 0.077 0.000 0.817 80 L CB 1.777 43.906 42.059 0.117 0.000 1.272 80 L HN -0.284 nan 8.230 nan 0.000 0.421 81 V N 5.363 125.208 119.914 -0.114 0.000 2.483 81 V HA 0.499 4.619 4.120 0.000 0.000 0.295 81 V C -0.401 175.587 176.094 -0.177 0.000 1.035 81 V CA -0.749 61.368 62.300 -0.305 0.000 0.896 81 V CB 1.791 33.276 31.823 -0.564 0.000 0.986 81 V HN 0.507 nan 8.190 nan 0.000 0.447 82 V N 6.307 126.117 119.914 -0.174 0.000 2.347 82 V HA 0.468 4.588 4.120 0.000 0.000 0.280 82 V C -0.256 175.719 176.094 -0.198 0.000 1.021 82 V CA -0.347 61.864 62.300 -0.149 0.000 0.847 82 V CB 1.408 33.191 31.823 -0.066 0.000 0.990 82 V HN 0.699 nan 8.190 nan 0.000 0.444 83 L N 5.912 126.976 121.223 -0.264 0.000 2.346 83 L HA 0.696 5.036 4.340 0.000 0.000 0.276 83 L C -0.580 176.109 176.870 -0.301 0.000 1.006 83 L CA -0.484 54.226 54.840 -0.218 0.000 0.817 83 L CB 1.581 43.548 42.059 -0.155 0.000 1.272 83 L HN 0.418 nan 8.230 nan 0.000 0.421 84 K N 6.077 126.338 120.400 -0.233 0.000 2.323 84 K HA 0.437 4.757 4.320 0.000 0.000 0.259 84 K C -1.004 175.460 176.600 -0.226 0.000 0.947 84 K CA -0.517 55.619 56.287 -0.251 0.000 0.819 84 K CB 2.022 34.397 32.500 -0.208 0.000 1.109 84 K HN 0.611 nan 8.250 nan 0.000 0.429 85 L N 2.895 123.981 121.223 -0.229 0.000 2.456 85 L HA 0.106 4.446 4.340 0.000 0.000 0.277 85 L C 0.761 177.521 176.870 -0.182 0.000 1.124 85 L CA 0.026 54.751 54.840 -0.193 0.000 0.880 85 L CB -0.196 41.768 42.059 -0.157 0.000 1.192 85 L HN 0.580 nan 8.230 nan 0.000 0.463 86 N N 1.396 119.978 118.700 -0.197 0.000 2.466 86 N HA 0.182 4.922 4.740 0.000 0.000 0.272 86 N C 0.866 176.265 175.510 -0.186 0.000 1.455 86 N CA 0.182 53.120 53.050 -0.187 0.000 0.875 86 N CB 0.924 39.295 38.487 -0.193 0.000 1.372 86 N HN 0.567 nan 8.380 nan 0.000 0.492 87 G N -1.529 107.165 108.800 -0.177 0.000 2.921 87 G HA2 0.234 4.194 3.960 0.000 0.000 0.213 87 G HA3 0.234 4.194 3.960 0.000 0.000 0.213 87 G C 0.623 175.418 174.900 -0.176 0.000 1.143 87 G CA -0.007 44.980 45.100 -0.188 0.000 0.764 87 G HN 0.286 nan 8.290 nan 0.000 0.542 88 G N 0.036 108.755 108.800 -0.135 0.000 2.420 88 G HA2 0.514 4.474 3.960 0.000 0.000 0.284 88 G HA3 0.514 4.474 3.960 0.000 0.000 0.284 88 G C -0.427 174.405 174.900 -0.115 0.000 1.177 88 G CA -0.571 44.462 45.100 -0.110 0.000 0.841 88 G HN 0.193 nan 8.290 nan 0.000 0.527 89 L N 1.044 122.207 121.223 -0.099 0.000 2.350 89 L HA 0.384 4.724 4.340 0.000 0.000 0.275 89 L C 1.439 178.270 176.870 -0.064 0.000 1.099 89 L CA -0.605 54.186 54.840 -0.081 0.000 0.808 89 L CB 1.665 43.685 42.059 -0.065 0.000 1.149 89 L HN 0.651 nan 8.230 nan 0.000 0.442 90 G N -0.148 108.617 108.800 -0.060 0.000 3.530 90 G HA2 0.021 3.981 3.960 0.000 0.000 0.269 90 G HA3 0.021 3.981 3.960 0.000 0.000 0.269 90 G C 1.170 176.052 174.900 -0.030 0.000 1.314 90 G CA 0.281 45.348 45.100 -0.054 0.000 1.441 90 G HN 0.812 nan 8.290 nan 0.000 0.595 91 T N -2.839 111.701 114.554 -0.022 0.000 2.833 91 T HA -0.169 4.181 4.350 0.000 0.000 0.269 91 T C 2.261 176.960 174.700 -0.002 0.000 1.054 91 T CA 1.685 63.782 62.100 -0.005 0.000 1.135 91 T CB -0.379 68.491 68.868 0.004 0.000 0.869 91 T HN 0.102 nan 8.240 nan 0.000 0.466 92 T N 1.838 116.386 114.554 -0.010 0.000 2.778 92 T HA 0.043 4.393 4.350 0.000 0.000 0.269 92 T C 1.434 176.130 174.700 -0.006 0.000 1.050 92 T CA 1.310 63.405 62.100 -0.008 0.000 1.137 92 T CB -0.404 68.454 68.868 -0.018 0.000 0.860 92 T HN 0.454 nan 8.240 nan 0.000 0.468 93 M N -0.025 119.567 119.600 -0.013 0.000 2.475 93 M HA 0.315 4.795 4.480 0.000 0.000 0.283 93 M C 1.271 177.577 176.300 0.011 0.000 1.165 93 M CA -0.119 55.176 55.300 -0.008 0.000 0.976 93 M CB 0.776 33.356 32.600 -0.035 0.000 1.428 93 M HN 0.299 nan 8.290 nan 0.000 0.495 94 G N 1.199 110.007 108.800 0.012 0.000 2.258 94 G HA2 -0.252 3.708 3.960 0.000 0.000 0.274 94 G HA3 -0.252 3.708 3.960 0.000 0.000 0.274 94 G C -0.049 174.864 174.900 0.021 0.000 1.021 94 G CA -0.086 45.027 45.100 0.020 0.000 0.798 94 G HN 0.563 nan 8.290 nan 0.000 0.507 95 C N -0.206 119.100 119.300 0.010 0.000 2.539 95 C HA 0.619 5.079 4.460 0.000 0.000 0.392 95 C C 1.648 176.641 174.990 0.004 0.000 1.269 95 C CA 0.270 59.292 59.018 0.008 0.000 2.250 95 C CB 1.078 28.815 27.740 -0.006 0.000 2.584 95 C HN 0.500 nan 8.230 nan 0.000 0.589 96 T N 0.740 115.299 114.554 0.008 0.000 3.134 96 T HA 0.350 4.700 4.350 0.000 0.000 0.260 96 T C 0.823 175.520 174.700 -0.004 0.000 1.027 96 T CA 0.345 62.449 62.100 0.007 0.000 0.913 96 T CB 0.235 69.114 68.868 0.018 0.000 1.046 96 T HN 0.985 nan 8.240 nan 0.000 0.553 97 G N 2.091 110.883 108.800 -0.013 0.000 3.058 97 G HA2 0.650 4.610 3.960 0.000 0.000 0.282 97 G HA3 0.650 4.610 3.960 0.000 0.000 0.282 97 G C -3.099 171.773 174.900 -0.047 0.000 1.248 97 G CA -1.320 43.763 45.100 -0.029 0.000 0.822 97 G HN -0.088 nan 8.290 nan 0.000 0.579 98 P HA 0.275 nan 4.420 nan 0.000 0.277 98 P C -0.030 177.228 177.300 -0.070 0.000 1.240 98 P CA -0.249 62.801 63.100 -0.083 0.000 0.798 98 P CB 2.094 33.734 31.700 -0.099 0.000 0.979 99 K N 0.622 120.954 120.400 -0.113 0.000 2.280 99 K HA -0.089 4.231 4.320 0.000 0.000 0.202 99 K C 1.981 178.513 176.600 -0.113 0.000 1.047 99 K CA 1.791 57.996 56.287 -0.136 0.000 0.942 99 K CB -0.375 31.975 32.500 -0.251 0.000 0.739 99 K HN 0.534 nan 8.250 nan 0.000 0.457 100 S N 0.641 116.272 115.700 -0.114 0.000 2.474 100 S HA -0.081 4.389 4.470 0.000 0.000 0.235 100 S C 1.853 176.557 174.600 0.173 0.000 0.997 100 S CA 0.989 59.188 58.200 -0.002 0.000 0.949 100 S CB -0.445 62.722 63.200 -0.056 0.000 0.766 100 S HN 0.205 nan 8.310 nan 0.000 0.517 101 V N -1.372 118.603 119.914 0.101 0.000 3.647 101 V HA 0.468 4.588 4.120 0.000 0.000 0.279 101 V C 0.544 176.707 176.094 0.116 0.000 1.314 101 V CA -0.688 61.668 62.300 0.093 0.000 1.125 101 V CB -1.132 30.714 31.823 0.037 0.000 0.907 101 V HN 0.414 nan 8.190 nan 0.000 0.434 102 I N 2.108 122.793 120.570 0.191 0.000 2.683 102 I HA 0.052 4.222 4.170 0.000 0.000 0.286 102 I C 0.796 176.969 176.117 0.094 0.000 1.175 102 I CA 0.498 61.910 61.300 0.186 0.000 1.429 102 I CB 0.255 38.426 38.000 0.285 0.000 1.371 102 I HN 0.351 nan 8.210 nan 0.000 0.569 103 E N 4.891 125.106 120.200 0.025 0.000 2.366 103 E HA 0.038 4.388 4.350 0.000 0.000 0.266 103 E C 0.529 177.037 176.600 -0.154 0.000 1.015 103 E CA -0.282 56.081 56.400 -0.062 0.000 0.906 103 E CB 1.319 31.009 29.700 -0.018 0.000 0.979 103 E HN 0.453 nan 8.360 nan 0.000 0.443 104 V N 4.617 124.340 119.914 -0.319 0.000 2.278 104 V HA -0.046 4.074 4.120 0.000 0.000 0.238 104 V C 0.798 176.785 176.094 -0.177 0.000 1.039 104 V CA 1.126 63.201 62.300 -0.374 0.000 1.017 104 V CB -0.289 31.160 31.823 -0.622 0.000 0.657 104 V HN 0.729 nan 8.190 nan 0.000 0.462 105 R N -1.300 119.111 120.500 -0.148 0.000 2.716 105 R HA 0.390 4.730 4.340 0.000 0.000 0.271 105 R C -1.103 175.159 176.300 -0.062 0.000 1.028 105 R CA -0.639 55.413 56.100 -0.081 0.000 0.883 105 R CB 0.932 31.190 30.300 -0.069 0.000 1.250 105 R HN 0.083 nan 8.270 nan 0.000 0.465 106 D N -0.015 120.364 120.400 -0.035 0.000 2.911 106 D HA -0.178 4.462 4.640 0.000 0.000 0.227 106 D C 0.905 177.193 176.300 -0.020 0.000 1.164 106 D CA 2.235 56.222 54.000 -0.021 0.000 0.782 106 D CB -1.110 39.680 40.800 -0.017 0.000 1.094 106 D HN 1.123 nan 8.370 nan 0.000 0.425 107 G N -1.066 107.719 108.800 -0.024 0.000 2.155 107 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 107 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 107 G C 0.271 175.157 174.900 -0.023 0.000 0.983 107 G CA 0.595 45.684 45.100 -0.019 0.000 0.676 107 G HN 0.496 nan 8.290 nan 0.000 0.528 108 L N 1.639 122.837 121.223 -0.042 0.000 2.295 108 L HA 0.608 4.948 4.340 0.000 0.000 0.285 108 L C 1.225 178.033 176.870 -0.102 0.000 1.035 108 L CA -0.444 54.371 54.840 -0.042 0.000 0.806 108 L CB 1.583 43.621 42.059 -0.034 0.000 1.214 108 L HN 0.316 nan 8.230 nan 0.000 0.426 109 T N -1.989 112.527 114.554 -0.064 0.000 2.788 109 T HA 0.289 4.639 4.350 0.000 0.000 0.280 109 T C 1.157 175.773 174.700 -0.141 0.000 0.984 109 T CA -0.329 61.717 62.100 -0.091 0.000 0.972 109 T CB 0.580 69.465 68.868 0.029 0.000 1.039 109 T HN 0.303 nan 8.240 nan 0.000 0.530 110 F N 0.037 119.962 119.950 -0.042 0.000 2.120 110 F HA -0.042 4.485 4.527 0.000 0.000 0.300 110 F C 2.373 178.136 175.800 -0.063 0.000 1.095 110 F CA 1.331 59.292 58.000 -0.065 0.000 1.249 110 F CB -0.832 38.116 39.000 -0.086 0.000 0.995 110 F HN 0.369 nan 8.300 nan 0.000 0.480 111 L N -0.518 120.778 121.223 0.121 0.000 2.056 111 L HA -0.214 4.126 4.340 0.000 0.000 0.207 111 L C 2.186 179.055 176.870 -0.002 0.000 1.078 111 L CA 1.231 56.092 54.840 0.034 0.000 0.749 111 L CB -0.763 41.309 42.059 0.023 0.000 0.901 111 L HN 0.147 nan 8.230 nan 0.000 0.433 112 D N 0.449 120.880 120.400 0.051 0.000 2.092 112 D HA -0.199 4.441 4.640 0.000 0.000 0.193 112 D C 2.370 178.672 176.300 0.005 0.000 0.994 112 D CA 1.378 55.433 54.000 0.092 0.000 0.828 112 D CB -0.181 40.704 40.800 0.143 0.000 0.963 112 D HN 0.305 nan 8.370 nan 0.000 0.450 113 L N 0.548 121.763 121.223 -0.014 0.000 2.083 113 L HA -0.155 4.185 4.340 0.000 0.000 0.209 113 L C 2.613 179.472 176.870 -0.018 0.000 1.083 113 L CA 0.638 55.466 54.840 -0.020 0.000 0.752 113 L CB -0.275 41.749 42.059 -0.059 0.000 0.899 113 L HN 0.011 nan 8.230 nan 0.000 0.433 114 I N -1.174 119.378 120.570 -0.029 0.000 2.202 114 I HA -0.240 3.930 4.170 0.000 0.000 0.242 114 I C 2.427 178.489 176.117 -0.091 0.000 1.091 114 I CA 0.876 62.151 61.300 -0.042 0.000 1.368 114 I CB -0.221 37.751 38.000 -0.048 0.000 1.058 114 I HN -0.035 nan 8.210 nan 0.000 0.410 115 V N 1.176 120.981 119.914 -0.181 0.000 2.332 115 V HA -0.303 3.817 4.120 0.000 0.000 0.248 115 V C 2.306 178.278 176.094 -0.203 0.000 1.055 115 V CA 1.996 64.110 62.300 -0.311 0.000 1.038 115 V CB -0.470 30.883 31.823 -0.784 0.000 0.651 115 V HN 0.344 nan 8.190 nan 0.000 0.450 116 I N -0.532 119.964 120.570 -0.122 0.000 2.286 116 I HA -0.300 3.870 4.170 0.000 0.000 0.248 116 I C 2.668 178.781 176.117 -0.006 0.000 1.115 116 I CA 1.486 62.768 61.300 -0.030 0.000 1.392 116 I CB -0.430 37.588 38.000 0.030 0.000 1.065 116 I HN 0.371 nan 8.210 nan 0.000 0.418 117 Q N 0.316 120.122 119.800 0.010 0.000 2.077 117 Q HA -0.218 4.123 4.340 0.000 0.000 0.206 117 Q C 2.273 178.288 176.000 0.025 0.000 0.989 117 Q CA 1.451 57.280 55.803 0.043 0.000 0.853 117 Q CB -0.032 28.742 28.738 0.059 0.000 0.907 117 Q HN 0.460 nan 8.270 nan 0.000 0.418 118 I N 0.383 120.952 120.570 -0.002 0.000 2.333 118 I HA -0.166 4.004 4.170 0.000 0.000 0.246 118 I C 2.248 178.367 176.117 0.002 0.000 1.106 118 I CA 1.167 62.470 61.300 0.005 0.000 1.411 118 I CB -1.158 36.832 38.000 -0.017 0.000 1.082 118 I HN 0.302 nan 8.210 nan 0.000 0.420 119 E N 1.274 121.460 120.200 -0.023 0.000 2.118 119 E HA -0.252 4.098 4.350 0.000 0.000 0.195 119 E C 1.888 178.480 176.600 -0.015 0.000 0.992 119 E CA 1.370 57.763 56.400 -0.013 0.000 0.804 119 E CB 0.121 29.813 29.700 -0.014 0.000 0.741 119 E HN 0.379 nan 8.360 nan 0.000 0.458 120 N N 0.364 119.050 118.700 -0.023 0.000 2.120 120 N HA -0.145 4.595 4.740 0.000 0.000 0.188 120 N C 1.936 177.408 175.510 -0.063 0.000 1.024 120 N CA 0.974 53.988 53.050 -0.060 0.000 0.852 120 N CB -0.280 38.156 38.487 -0.084 0.000 1.003 120 N HN 0.226 nan 8.380 nan 0.000 0.424 121 L N 0.761 121.990 121.223 0.010 0.000 2.046 121 L HA -0.134 4.206 4.340 0.000 0.000 0.208 121 L C 1.725 178.655 176.870 0.100 0.000 1.077 121 L CA 0.952 55.856 54.840 0.106 0.000 0.747 121 L CB -0.437 41.722 42.059 0.167 0.000 0.896 121 L HN 0.125 nan 8.230 nan 0.000 0.432 122 N N -0.031 118.704 118.700 0.058 0.000 2.244 122 N HA -0.138 4.602 4.740 0.000 0.000 0.183 122 N C 1.616 177.137 175.510 0.019 0.000 1.016 122 N CA 0.982 54.067 53.050 0.058 0.000 0.866 122 N CB -0.397 38.116 38.487 0.045 0.000 0.980 122 N HN 0.304 nan 8.380 nan 0.000 0.430 123 N N 0.656 119.340 118.700 -0.026 0.000 2.300 123 N HA -0.056 4.684 4.740 0.000 0.000 0.179 123 N C 1.560 176.996 175.510 -0.122 0.000 1.016 123 N CA 0.602 53.618 53.050 -0.056 0.000 0.876 123 N CB 0.006 38.459 38.487 -0.057 0.000 0.979 123 N HN 0.325 nan 8.380 nan 0.000 0.432 124 K N -0.571 119.691 120.400 -0.231 0.000 2.103 124 K HA -0.052 4.268 4.320 0.000 0.000 0.204 124 K C 0.693 177.000 176.600 -0.488 0.000 1.052 124 K CA 1.078 57.082 56.287 -0.472 0.000 0.945 124 K CB 0.121 32.138 32.500 -0.805 0.000 0.722 124 K HN 0.159 nan 8.250 nan 0.000 0.443 125 Y N -1.511 118.784 120.300 -0.009 0.000 2.444 125 Y HA 0.254 4.804 4.550 0.000 0.000 0.252 125 Y C 1.293 177.195 175.900 0.004 0.000 1.091 125 Y CA 0.210 58.309 58.100 -0.002 0.000 1.276 125 Y CB 1.191 39.651 38.460 -0.000 0.000 1.170 125 Y HN 0.276 nan 8.280 nan 0.000 0.517 126 G N 0.093 108.965 108.800 0.120 0.000 2.179 126 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 126 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 126 G C 0.568 175.521 174.900 0.088 0.000 0.977 126 G CA -0.013 45.137 45.100 0.083 0.000 0.641 126 G HN 0.478 nan 8.290 nan 0.000 0.533 127 C N -0.698 118.671 119.300 0.115 0.000 2.639 127 C HA 0.792 5.252 4.460 0.000 0.000 0.360 127 C C 0.702 175.740 174.990 0.079 0.000 1.351 127 C CA -0.859 58.214 59.018 0.091 0.000 2.408 127 C CB 1.288 29.086 27.740 0.096 0.000 2.517 127 C HN 0.289 nan 8.230 nan 0.000 0.696 128 K N 1.349 121.792 120.400 0.073 0.000 3.022 128 K HA 0.316 4.636 4.320 0.000 0.000 0.178 128 K C -0.782 175.862 176.600 0.073 0.000 1.089 128 K CA -0.199 56.133 56.287 0.075 0.000 0.916 128 K CB 1.003 33.553 32.500 0.082 0.000 1.159 128 K HN 0.616 nan 8.250 nan 0.000 0.592 129 V N 4.363 124.312 119.914 0.059 0.000 2.493 129 V HA 0.034 4.154 4.120 0.000 0.000 0.292 129 V C -1.795 174.319 176.094 0.032 0.000 1.016 129 V CA -0.872 61.447 62.300 0.033 0.000 1.097 129 V CB 0.158 32.002 31.823 0.036 0.000 0.947 129 V HN 0.324 nan 8.190 nan 0.000 0.479 130 P HA 0.273 nan 4.420 nan 0.000 0.279 130 P C -0.844 176.448 177.300 -0.012 0.000 1.239 130 P CA -0.594 62.541 63.100 0.058 0.000 0.789 130 P CB 1.363 33.063 31.700 -0.001 0.000 0.933 131 L N 4.494 125.762 121.223 0.075 0.000 2.282 131 L HA 0.403 4.743 4.340 0.000 0.000 0.288 131 L C -0.954 175.970 176.870 0.091 0.000 1.033 131 L CA -0.492 54.358 54.840 0.016 0.000 0.807 131 L CB 1.301 43.348 42.059 -0.020 0.000 1.209 131 L HN 0.072 nan 8.230 nan 0.000 0.423 132 V N 6.648 126.580 119.914 0.030 0.000 2.409 132 V HA 0.430 4.550 4.120 0.000 0.000 0.291 132 V C -0.117 175.996 176.094 0.032 0.000 1.020 132 V CA -0.580 61.799 62.300 0.132 0.000 0.848 132 V CB 1.533 33.459 31.823 0.171 0.000 0.990 132 V HN 0.587 nan 8.190 nan 0.000 0.430 133 L N 5.447 126.676 121.223 0.009 0.000 2.265 133 L HA 0.564 4.904 4.340 0.000 0.000 0.289 133 L C -0.044 176.651 176.870 -0.292 0.000 1.033 133 L CA -0.193 54.566 54.840 -0.135 0.000 0.814 133 L CB 1.398 43.364 42.059 -0.155 0.000 1.203 133 L HN 0.621 nan 8.230 nan 0.000 0.423 134 M N 4.721 124.076 119.600 -0.408 0.000 2.094 134 M HA 0.290 4.770 4.480 0.000 0.000 0.348 134 M C -0.781 175.223 176.300 -0.493 0.000 1.267 134 M CA -0.194 54.642 55.300 -0.773 0.000 1.125 134 M CB 0.216 32.434 32.600 -0.638 0.000 1.527 134 M HN 0.589 nan 8.290 nan 0.000 0.447 135 N N 1.870 120.294 118.700 -0.460 0.000 2.604 135 N HA 0.587 5.327 4.740 0.000 0.000 0.297 135 N C -0.778 174.602 175.510 -0.217 0.000 1.266 135 N CA -0.478 52.416 53.050 -0.261 0.000 0.961 135 N CB 1.550 39.942 38.487 -0.158 0.000 1.166 135 N HN 0.730 nan 8.380 nan 0.000 0.601 136 S N -1.233 114.367 115.700 -0.166 0.000 2.740 136 S HA 0.407 4.877 4.470 0.000 0.000 0.300 136 S C 0.818 175.354 174.600 -0.106 0.000 1.147 136 S CA -0.777 57.323 58.200 -0.167 0.000 0.871 136 S CB 0.319 63.316 63.200 -0.339 0.000 1.173 136 S HN 0.512 nan 8.310 nan 0.000 0.510 137 F N 0.797 120.714 119.950 -0.055 0.000 2.307 137 F HA 0.041 4.569 4.527 0.000 0.000 0.301 137 F C 1.327 177.121 175.800 -0.011 0.000 1.076 137 F CA 1.419 59.384 58.000 -0.059 0.000 1.383 137 F CB -1.310 37.617 39.000 -0.122 0.000 1.055 137 F HN 0.528 nan 8.300 nan 0.000 0.526 138 N N -0.210 118.123 118.700 -0.612 0.000 2.416 138 N HA -0.045 4.695 4.740 0.000 0.000 0.177 138 N C 1.409 176.829 175.510 -0.149 0.000 1.036 138 N CA 1.202 54.042 53.050 -0.350 0.000 0.901 138 N CB -0.037 38.168 38.487 -0.471 0.000 0.976 138 N HN 0.550 nan 8.380 nan 0.000 0.444 139 T N -3.305 111.172 114.554 -0.127 0.000 3.003 139 T HA 0.044 4.394 4.350 0.000 0.000 0.261 139 T C 1.423 176.113 174.700 -0.017 0.000 1.003 139 T CA -0.312 61.741 62.100 -0.079 0.000 0.917 139 T CB -0.077 68.715 68.868 -0.127 0.000 1.084 139 T HN 0.187 nan 8.240 nan 0.000 0.522 140 H N 2.280 121.325 119.070 -0.041 0.000 2.319 140 H HA -0.105 4.452 4.556 0.000 0.000 0.299 140 H C 1.086 176.484 175.328 0.117 0.000 1.092 140 H CA 2.268 58.342 56.048 0.042 0.000 1.302 140 H CB -0.220 29.597 29.762 0.091 0.000 1.373 140 H HN 0.317 nan 8.280 nan 0.000 0.497 141 D N 0.616 121.135 120.400 0.199 0.000 2.084 141 D HA -0.117 4.523 4.640 0.000 0.000 0.196 141 D C 1.926 178.249 176.300 0.039 0.000 0.985 141 D CA 1.198 55.286 54.000 0.146 0.000 0.826 141 D CB -0.512 40.381 40.800 0.155 0.000 0.978 141 D HN 0.428 nan 8.370 nan 0.000 0.456 142 D N -0.034 120.375 120.400 0.015 0.000 2.144 142 D HA -0.090 4.550 4.640 0.000 0.000 0.199 142 D C 1.960 178.237 176.300 -0.038 0.000 0.984 142 D CA 1.042 55.039 54.000 -0.004 0.000 0.834 142 D CB -0.491 40.307 40.800 -0.004 0.000 0.955 142 D HN 0.170 nan 8.370 nan 0.000 0.465 143 T N -0.239 114.256 114.554 -0.098 0.000 2.708 143 T HA -0.140 4.210 4.350 0.000 0.000 0.266 143 T C 1.652 176.226 174.700 -0.209 0.000 1.037 143 T CA 1.240 63.235 62.100 -0.176 0.000 1.146 143 T CB -0.432 68.272 68.868 -0.274 0.000 0.865 143 T HN 0.337 nan 8.240 nan 0.000 0.435 144 H N 0.773 119.741 119.070 -0.169 0.000 2.421 144 H HA 0.069 4.625 4.556 0.000 0.000 0.298 144 H C 2.388 177.679 175.328 -0.062 0.000 1.087 144 H CA 1.088 57.050 56.048 -0.143 0.000 1.330 144 H CB 0.025 29.646 29.762 -0.236 0.000 1.388 144 H HN 0.253 nan 8.280 nan 0.000 0.526 145 K N 0.003 120.432 120.400 0.048 0.000 2.074 145 K HA -0.156 4.164 4.320 0.000 0.000 0.209 145 K C 1.616 178.229 176.600 0.021 0.000 1.048 145 K CA 1.392 57.697 56.287 0.030 0.000 0.926 145 K CB 0.067 32.579 32.500 0.020 0.000 0.713 145 K HN 0.237 nan 8.250 nan 0.000 0.444 146 I N 0.137 120.721 120.570 0.024 0.000 2.333 146 I HA -0.152 4.018 4.170 0.000 0.000 0.246 146 I C 2.187 178.380 176.117 0.127 0.000 1.106 146 I CA 1.018 62.353 61.300 0.059 0.000 1.411 146 I CB -0.806 37.235 38.000 0.069 0.000 1.082 146 I HN -0.075 nan 8.210 nan 0.000 0.420 147 V N 1.262 121.239 119.914 0.104 0.000 2.427 147 V HA -0.243 3.877 4.120 0.000 0.000 0.248 147 V C 2.592 178.789 176.094 0.171 0.000 1.051 147 V CA 1.813 64.212 62.300 0.164 0.000 1.048 147 V CB -0.698 31.130 31.823 0.008 0.000 0.666 147 V HN 0.384 nan 8.190 nan 0.000 0.456 148 E N 1.885 122.141 120.200 0.093 0.000 2.130 148 E HA -0.283 4.067 4.350 0.000 0.000 0.196 148 E C 2.007 178.602 176.600 -0.008 0.000 0.998 148 E CA 1.866 58.298 56.400 0.053 0.000 0.806 148 E CB -0.397 29.323 29.700 0.034 0.000 0.738 148 E HN 0.742 nan 8.360 nan 0.000 0.459 149 K N -0.948 119.392 120.400 -0.100 0.000 2.442 149 K HA -0.173 4.147 4.320 0.000 0.000 0.199 149 K C 0.577 176.953 176.600 -0.374 0.000 1.044 149 K CA 1.257 57.371 56.287 -0.288 0.000 0.941 149 K CB -0.298 31.941 32.500 -0.436 0.000 0.759 149 K HN 0.263 nan 8.250 nan 0.000 0.472 150 Y N 1.065 121.366 120.300 0.002 0.000 2.658 150 Y HA 0.154 4.704 4.550 0.000 0.000 0.276 150 Y C 1.136 177.038 175.900 0.003 0.000 1.167 150 Y CA -0.208 57.893 58.100 0.002 0.000 1.230 150 Y CB 0.606 39.066 38.460 0.001 0.000 1.144 150 Y HN -0.030 nan 8.280 nan 0.000 0.529 151 T N 0.162 114.773 114.554 0.095 0.000 3.155 151 T HA -0.065 4.285 4.350 0.000 0.000 0.264 151 T C 1.124 175.855 174.700 0.052 0.000 1.160 151 T CA 1.020 63.159 62.100 0.065 0.000 1.075 151 T CB -0.215 68.674 68.868 0.035 0.000 0.921 151 T HN 0.346 nan 8.240 nan 0.000 0.533 152 N N 0.223 118.960 118.700 0.061 0.000 2.194 152 N HA 0.189 4.929 4.740 0.000 0.000 0.231 152 N C -0.303 175.248 175.510 0.068 0.000 1.247 152 N CA -0.085 52.994 53.050 0.049 0.000 0.884 152 N CB 0.902 39.405 38.487 0.026 0.000 1.146 152 N HN 0.109 nan 8.380 nan 0.000 0.516 153 S N 0.862 116.628 115.700 0.111 0.000 2.617 153 S HA 0.150 4.620 4.470 0.000 0.000 0.269 153 S C 0.692 175.335 174.600 0.072 0.000 1.292 153 S CA -0.436 57.836 58.200 0.119 0.000 1.010 153 S CB 0.985 64.309 63.200 0.207 0.000 0.944 153 S HN 0.161 nan 8.310 nan 0.000 0.536 154 N N 1.887 120.619 118.700 0.053 0.000 3.243 154 N HA 0.224 4.964 4.740 0.000 0.000 0.310 154 N C -1.163 174.366 175.510 0.033 0.000 1.313 154 N CA -0.036 53.037 53.050 0.039 0.000 1.204 154 N CB -0.318 38.187 38.487 0.029 0.000 1.483 154 N HN 0.322 nan 8.380 nan 0.000 0.553 155 V N 0.739 120.673 119.914 0.034 0.000 2.823 155 V HA 0.240 4.360 4.120 0.000 0.000 0.296 155 V C -1.702 174.414 176.094 0.036 0.000 1.250 155 V CA -0.968 61.348 62.300 0.026 0.000 0.939 155 V CB 1.824 33.637 31.823 -0.017 0.000 1.062 155 V HN 0.107 nan 8.190 nan 0.000 0.433 156 D N 6.363 126.803 120.400 0.068 0.000 2.336 156 D HA 0.429 5.069 4.640 0.000 0.000 0.249 156 D C 0.041 176.386 176.300 0.074 0.000 1.213 156 D CA 0.485 54.520 54.000 0.057 0.000 0.870 156 D CB 1.089 41.966 40.800 0.128 0.000 1.076 156 D HN 0.550 nan 8.370 nan 0.000 0.483 157 I N 3.773 124.344 120.570 0.002 0.000 2.297 157 I HA 0.109 4.279 4.170 0.000 0.000 0.291 157 I C 0.669 176.780 176.117 -0.009 0.000 1.033 157 I CA -0.513 60.804 61.300 0.030 0.000 1.253 157 I CB 0.657 38.656 38.000 -0.002 0.000 1.396 157 I HN 0.162 nan 8.210 nan 0.000 0.476 158 H N 4.502 123.642 119.070 0.117 0.000 2.467 158 H HA 0.466 5.022 4.556 0.000 0.000 0.331 158 H C -0.039 175.377 175.328 0.146 0.000 1.120 158 H CA -0.324 55.827 56.048 0.171 0.000 1.270 158 H CB 1.988 31.921 29.762 0.284 0.000 1.466 158 H HN 0.557 nan 8.280 nan 0.000 0.504 159 T N 0.233 114.948 114.554 0.269 0.000 2.906 159 T HA 0.622 4.972 4.350 0.000 0.000 0.295 159 T C -0.729 174.180 174.700 0.349 0.000 1.061 159 T CA -0.967 61.240 62.100 0.179 0.000 1.000 159 T CB 1.603 70.468 68.868 -0.004 0.000 1.103 159 T HN 0.522 nan 8.240 nan 0.000 0.486 160 F N -0.574 119.436 119.950 0.099 0.000 2.628 160 F HA 0.714 5.241 4.527 0.000 0.000 0.309 160 F C -1.305 174.545 175.800 0.083 0.000 1.108 160 F CA -1.273 56.788 58.000 0.102 0.000 0.971 160 F CB 0.959 40.006 39.000 0.078 0.000 1.279 160 F HN 0.422 nan 8.300 nan 0.000 0.441 161 N N 3.043 121.826 118.700 0.139 0.000 2.514 161 N HA 0.220 4.960 4.740 0.000 0.000 0.277 161 N C -0.407 175.157 175.510 0.090 0.000 1.126 161 N CA -0.534 52.532 53.050 0.026 0.000 0.978 161 N CB 1.306 39.841 38.487 0.081 0.000 1.106 161 N HN 0.886 nan 8.380 nan 0.000 0.461 162 Q N 0.285 120.062 119.800 -0.038 0.000 2.370 162 Q HA 0.403 4.743 4.340 0.000 0.000 0.186 162 Q C -0.408 175.607 176.000 0.026 0.000 1.093 162 Q CA -0.631 55.196 55.803 0.039 0.000 1.142 162 Q CB 0.221 28.917 28.738 -0.071 0.000 1.175 162 Q HN 0.364 nan 8.270 nan 0.000 0.625 163 S N 0.188 115.862 115.700 -0.044 0.000 2.579 163 S HA 0.106 4.576 4.470 0.000 0.000 0.275 163 S C -0.330 174.183 174.600 -0.146 0.000 1.345 163 S CA -0.424 57.711 58.200 -0.108 0.000 1.031 163 S CB 0.375 63.390 63.200 -0.309 0.000 0.892 163 S HN 0.474 nan 8.310 nan 0.000 0.529 164 K N 2.274 122.646 120.400 -0.047 0.000 2.449 164 K HA 0.349 4.669 4.320 0.000 0.000 0.257 164 K C -1.731 174.949 176.600 0.134 0.000 0.989 164 K CA -0.446 55.819 56.287 -0.035 0.000 0.916 164 K CB 0.396 32.740 32.500 -0.260 0.000 1.136 164 K HN 0.477 nan 8.250 nan 0.000 0.439 165 Y N 3.100 123.281 120.300 -0.198 0.000 2.528 165 Y HA 0.434 4.984 4.550 0.000 0.000 0.335 165 Y C -2.222 173.592 175.900 -0.143 0.000 1.093 165 Y CA -3.141 54.772 58.100 -0.312 0.000 1.134 165 Y CB 1.310 39.435 38.460 -0.558 0.000 1.253 165 Y HN 0.514 nan 8.280 nan 0.000 0.478 166 P HA 0.275 nan 4.420 nan 0.000 0.292 166 P C -0.589 176.718 177.300 0.011 0.000 1.287 166 P CA -0.510 62.374 63.100 -0.361 0.000 0.800 166 P CB 1.029 32.322 31.700 -0.680 0.000 0.945 167 R N 1.495 122.093 120.500 0.164 0.000 2.640 167 R HA 0.237 4.577 4.340 0.000 0.000 0.270 167 R C -0.113 176.192 176.300 0.009 0.000 1.024 167 R CA -0.030 56.132 56.100 0.103 0.000 1.085 167 R CB 0.121 30.541 30.300 0.201 0.000 0.963 167 R HN 0.323 nan 8.270 nan 0.000 0.426 168 V N 4.179 124.059 119.914 -0.056 0.000 2.417 168 V HA 0.137 4.257 4.120 0.000 0.000 0.291 168 V C -0.006 175.990 176.094 -0.162 0.000 1.024 168 V CA -0.840 61.391 62.300 -0.115 0.000 0.861 168 V CB 1.899 33.621 31.823 -0.169 0.000 0.985 168 V HN 0.478 nan 8.190 nan 0.000 0.436 169 V N 5.132 124.933 119.914 -0.188 0.000 2.493 169 V HA 0.098 4.218 4.120 0.000 0.000 0.292 169 V C 1.548 177.599 176.094 -0.073 0.000 1.016 169 V CA 0.834 62.996 62.300 -0.230 0.000 1.097 169 V CB 0.446 32.137 31.823 -0.220 0.000 0.947 169 V HN 1.094 nan 8.190 nan 0.000 0.479 170 A N 4.672 127.452 122.820 -0.067 0.000 1.877 170 A HA -0.182 4.138 4.320 0.000 0.000 0.216 170 A C 1.953 179.595 177.584 0.096 0.000 1.186 170 A CA 1.756 53.822 52.037 0.048 0.000 0.620 170 A CB -0.389 18.609 19.000 -0.002 0.000 0.822 170 A HN 0.968 nan 8.150 nan 0.000 0.443 171 D N 0.234 120.653 120.400 0.031 0.000 2.091 171 D HA -0.180 4.460 4.640 0.000 0.000 0.199 171 D C 1.508 177.855 176.300 0.077 0.000 0.980 171 D CA 1.562 55.586 54.000 0.040 0.000 0.831 171 D CB -1.042 39.760 40.800 0.004 0.000 0.987 171 D HN 0.665 nan 8.370 nan 0.000 0.460 172 E N -0.757 119.484 120.200 0.068 0.000 2.347 172 E HA -0.034 4.317 4.350 0.000 0.000 0.196 172 E C 0.084 176.797 176.600 0.188 0.000 1.008 172 E CA -0.199 56.255 56.400 0.089 0.000 0.852 172 E CB -0.481 29.246 29.700 0.044 0.000 0.783 172 E HN 0.154 nan 8.360 nan 0.000 0.505 173 F N 1.256 121.210 119.950 0.007 0.000 2.891 173 F HA -0.221 4.306 4.527 -0.000 0.000 0.272 173 F C -0.745 175.082 175.800 0.044 0.000 1.004 173 F CA 0.393 58.413 58.000 0.034 0.000 0.938 173 F CB -0.665 38.367 39.000 0.054 0.000 0.939 173 F HN -0.044 nan 8.300 nan 0.000 0.833 174 V N 3.106 122.966 119.914 -0.090 0.000 2.709 174 V HA 0.717 4.837 4.120 0.000 0.000 0.308 174 V C -2.230 173.803 176.094 -0.103 0.000 1.062 174 V CA -2.162 60.087 62.300 -0.084 0.000 0.901 174 V CB 2.175 33.995 31.823 -0.005 0.000 1.003 174 V HN 0.068 nan 8.190 nan 0.000 0.425 175 P HA 0.018 nan 4.420 nan 0.000 0.262 175 P C -0.180 177.103 177.300 -0.029 0.000 1.182 175 P CA 0.334 63.373 63.100 -0.103 0.000 0.761 175 P CB 0.319 31.933 31.700 -0.145 0.000 0.795 176 W N 7.207 128.352 121.300 -0.260 0.000 2.338 176 W HA -0.074 4.586 4.660 0.000 0.000 0.304 176 W C -1.181 175.169 176.519 -0.281 0.000 1.212 176 W CA 1.306 58.509 57.345 -0.237 0.000 1.264 176 W CB -2.368 26.957 29.460 -0.224 0.000 1.142 176 W HN 0.482 nan 8.180 nan 0.000 0.512 177 P HA -0.127 nan 4.420 nan 0.000 0.221 177 P C 1.823 179.004 177.300 -0.200 0.000 1.145 177 P CA 2.317 65.161 63.100 -0.428 0.000 0.795 177 P CB -0.153 31.086 31.700 -0.769 0.000 0.775 178 S N -0.690 114.930 115.700 -0.132 0.000 2.447 178 S HA -0.065 4.405 4.470 0.000 0.000 0.233 178 S C 1.480 176.066 174.600 -0.023 0.000 1.006 178 S CA 1.034 59.199 58.200 -0.058 0.000 0.957 178 S CB -0.488 62.689 63.200 -0.039 0.000 0.773 178 S HN 0.292 nan 8.310 nan 0.000 0.507 179 K N 0.181 120.582 120.400 0.002 0.000 2.458 179 K HA 0.195 4.515 4.320 0.000 0.000 0.194 179 K C 1.175 177.770 176.600 -0.009 0.000 1.024 179 K CA 0.397 56.709 56.287 0.042 0.000 1.108 179 K CB 0.274 32.871 32.500 0.162 0.000 0.846 179 K HN 0.413 nan 8.250 nan 0.000 0.518 180 G N 1.686 110.442 108.800 -0.073 0.000 2.195 180 G HA2 -0.256 3.704 3.960 0.000 0.000 0.224 180 G HA3 -0.256 3.704 3.960 0.000 0.000 0.224 180 G C 0.130 174.918 174.900 -0.187 0.000 0.990 180 G CA -0.188 44.855 45.100 -0.095 0.000 0.639 180 G HN 0.180 nan 8.290 nan 0.000 0.514 181 K N 2.387 122.578 120.400 -0.349 0.000 2.121 181 K HA 0.487 4.807 4.320 0.000 0.000 0.235 181 K C 1.618 177.931 176.600 -0.479 0.000 1.200 181 K CA 0.781 56.703 56.287 -0.609 0.000 1.115 181 K CB -0.340 31.287 32.500 -1.455 0.000 1.474 181 K HN 0.386 nan 8.250 nan 0.000 0.295 182 T N -1.421 113.001 114.554 -0.221 0.000 3.040 182 T HA 0.026 4.376 4.350 0.000 0.000 0.250 182 T C 0.467 175.249 174.700 0.137 0.000 1.058 182 T CA -0.370 61.735 62.100 0.008 0.000 0.988 182 T CB -0.344 68.557 68.868 0.055 0.000 0.993 182 T HN 0.515 nan 8.240 nan 0.000 0.519 183 D N 2.395 122.794 120.400 -0.002 0.000 2.393 183 D HA 0.008 4.648 4.640 0.000 0.000 0.246 183 D C 1.465 177.846 176.300 0.135 0.000 1.275 183 D CA -0.412 53.609 54.000 0.035 0.000 0.979 183 D CB 1.039 41.829 40.800 -0.017 0.000 1.101 183 D HN 0.372 nan 8.370 nan 0.000 0.505 184 K N -0.131 120.346 120.400 0.129 0.000 2.163 184 K HA -0.288 4.032 4.320 0.000 0.000 0.210 184 K C 1.334 178.134 176.600 0.333 0.000 1.048 184 K CA 1.883 58.317 56.287 0.244 0.000 0.928 184 K CB -0.354 32.301 32.500 0.258 0.000 0.716 184 K HN 0.448 nan 8.250 nan 0.000 0.459 185 E N 0.165 120.458 120.200 0.155 0.000 2.502 185 E HA -0.016 4.334 4.350 0.000 0.000 0.194 185 E C 1.794 178.379 176.600 -0.025 0.000 1.062 185 E CA 0.535 57.001 56.400 0.110 0.000 0.867 185 E CB 0.268 29.984 29.700 0.027 0.000 0.888 185 E HN 0.663 nan 8.360 nan 0.000 0.510 186 G N 0.425 109.109 108.800 -0.195 0.000 2.813 186 G HA2 -0.025 3.935 3.960 0.000 0.000 0.209 186 G HA3 -0.025 3.935 3.960 0.000 0.000 0.209 186 G C -0.188 174.430 174.900 -0.470 0.000 1.150 186 G CA -0.193 44.585 45.100 -0.536 0.000 0.785 186 G HN 0.033 nan 8.290 nan 0.000 0.535 187 W N -0.887 120.459 121.300 0.077 0.000 2.929 187 W HA 0.690 5.350 4.660 0.001 0.000 0.345 187 W C -0.753 176.040 176.519 0.457 0.000 1.151 187 W CA -1.433 55.972 57.345 0.099 0.000 1.111 187 W CB 1.048 30.294 29.460 -0.356 0.000 1.449 187 W HN 0.096 nan 8.180 nan 0.000 0.572 188 Y N -1.261 119.370 120.300 0.550 0.000 2.558 188 Y HA 0.638 5.188 4.550 0.000 0.000 0.333 188 Y C -3.038 173.091 175.900 0.382 0.000 1.125 188 Y CA -3.251 55.123 58.100 0.457 0.000 1.039 188 Y CB 1.436 40.041 38.460 0.243 0.000 1.331 188 Y HN 0.076 nan 8.280 nan 0.000 0.456 189 P HA 0.191 nan 4.420 nan 0.000 0.282 189 P C -2.538 174.697 177.300 -0.108 0.000 1.262 189 P CA -1.725 61.313 63.100 -0.103 0.000 0.773 189 P CB 1.300 32.934 31.700 -0.111 0.000 0.879 190 P HA 0.142 nan 4.420 nan 0.000 0.226 190 P C 0.568 177.881 177.300 0.021 0.000 1.758 190 P CA 0.512 63.578 63.100 -0.058 0.000 0.896 190 P CB -0.614 30.888 31.700 -0.330 0.000 1.784 191 G N 2.291 111.089 108.800 -0.003 0.000 2.746 191 G HA2 -0.230 3.730 3.960 0.000 0.000 0.685 191 G HA3 -0.230 3.730 3.960 0.000 0.000 0.685 191 G C 0.379 175.217 174.900 -0.103 0.000 1.350 191 G CA -0.112 44.924 45.100 -0.107 0.000 0.837 191 G HN 0.517 nan 8.290 nan 0.000 0.564 192 H N -0.701 118.371 119.070 0.004 0.000 2.546 192 H HA 0.231 4.787 4.556 0.000 0.000 0.277 192 H C 2.494 177.802 175.328 -0.035 0.000 1.004 192 H CA 1.701 57.724 56.048 -0.042 0.000 1.231 192 H CB -0.543 29.187 29.762 -0.054 0.000 1.382 192 H HN 0.983 nan 8.280 nan 0.000 0.580 193 G N 0.633 109.559 108.800 0.209 0.000 2.470 193 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 193 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 193 G C 1.286 176.296 174.900 0.184 0.000 1.121 193 G CA 0.936 46.191 45.100 0.258 0.000 0.766 193 G HN 0.511 nan 8.290 nan 0.000 0.553 194 D N -0.265 120.185 120.400 0.084 0.000 2.350 194 D HA -0.065 4.575 4.640 0.000 0.000 0.216 194 D C 2.311 178.628 176.300 0.028 0.000 0.968 194 D CA 0.486 54.517 54.000 0.053 0.000 0.894 194 D CB -0.031 40.742 40.800 -0.045 0.000 0.909 194 D HN 0.080 nan 8.370 nan 0.000 0.520 195 V N -0.367 119.490 119.914 -0.095 0.000 2.469 195 V HA -0.240 3.880 4.120 0.000 0.000 0.251 195 V C 1.615 177.598 176.094 -0.185 0.000 1.064 195 V CA 1.605 63.794 62.300 -0.185 0.000 1.066 195 V CB -0.533 31.045 31.823 -0.408 0.000 0.667 195 V HN 0.131 nan 8.190 nan 0.000 0.461 196 F N 1.346 121.400 119.950 0.175 0.000 2.039 196 F HA 0.051 4.578 4.527 0.000 0.000 0.294 196 F C 0.350 176.225 175.800 0.124 0.000 1.130 196 F CA 1.711 59.812 58.000 0.168 0.000 1.189 196 F CB -2.514 36.622 39.000 0.226 0.000 0.983 196 F HN 0.241 nan 8.300 nan 0.000 0.471 197 P HA -0.120 nan 4.420 nan 0.000 0.218 197 P C 1.310 178.685 177.300 0.125 0.000 1.149 197 P CA 2.112 65.318 63.100 0.177 0.000 0.817 197 P CB -0.203 31.601 31.700 0.173 0.000 0.785 198 A N -0.165 122.738 122.820 0.139 0.000 1.930 198 A HA -0.117 4.203 4.320 0.000 0.000 0.217 198 A C 2.203 179.785 177.584 -0.004 0.000 1.175 198 A CA 1.114 53.249 52.037 0.164 0.000 0.627 198 A CB -1.548 17.642 19.000 0.315 0.000 0.815 198 A HN 0.144 nan 8.150 nan 0.000 0.443 199 L N -1.342 119.856 121.223 -0.041 0.000 2.093 199 L HA -0.085 4.255 4.340 0.000 0.000 0.208 199 L C 2.386 179.133 176.870 -0.206 0.000 1.085 199 L CA 2.310 56.966 54.840 -0.306 0.000 0.755 199 L CB -0.492 41.535 42.059 -0.052 0.000 0.904 199 L HN 0.444 nan 8.230 nan 0.000 0.435 200 M N -0.312 119.262 119.600 -0.043 0.000 2.077 200 M HA -0.168 4.313 4.480 0.000 0.000 0.261 200 M C 1.904 178.171 176.300 -0.054 0.000 1.070 200 M CA 1.639 56.925 55.300 -0.025 0.000 1.125 200 M CB -0.614 32.010 32.600 0.039 0.000 1.339 200 M HN 0.271 nan 8.290 nan 0.000 0.409 201 N N -0.021 118.662 118.700 -0.029 0.000 2.205 201 N HA -0.119 4.621 4.740 0.000 0.000 0.186 201 N C 1.675 177.152 175.510 -0.055 0.000 1.015 201 N CA 1.690 54.731 53.050 -0.015 0.000 0.862 201 N CB -0.805 37.704 38.487 0.037 0.000 0.986 201 N HN 0.610 nan 8.380 nan 0.000 0.429 202 S N -0.899 114.712 115.700 -0.148 0.000 2.515 202 S HA 0.120 4.590 4.470 0.000 0.000 0.231 202 S C 1.654 176.153 174.600 -0.168 0.000 0.987 202 S CA 0.833 58.920 58.200 -0.188 0.000 0.936 202 S CB -0.242 62.645 63.200 -0.522 0.000 0.766 202 S HN 0.460 nan 8.310 nan 0.000 0.528 203 G N 1.682 110.385 108.800 -0.161 0.000 2.212 203 G HA2 -0.314 3.646 3.960 0.000 0.000 0.266 203 G HA3 -0.314 3.646 3.960 0.000 0.000 0.266 203 G C 1.014 175.786 174.900 -0.213 0.000 0.978 203 G CA 0.580 45.594 45.100 -0.144 0.000 0.632 203 G HN 0.475 nan 8.290 nan 0.000 0.537 204 K N -0.064 120.159 120.400 -0.294 0.000 2.103 204 K HA 0.185 4.505 4.320 0.000 0.000 0.204 204 K C 2.480 178.869 176.600 -0.352 0.000 1.052 204 K CA 1.063 57.102 56.287 -0.413 0.000 0.945 204 K CB -0.226 32.065 32.500 -0.349 0.000 0.722 204 K HN 0.519 nan 8.250 nan 0.000 0.443 205 L N 1.621 122.757 121.223 -0.145 0.000 1.989 205 L HA -0.246 4.094 4.340 0.000 0.000 0.211 205 L C 1.761 178.616 176.870 -0.025 0.000 1.071 205 L CA 1.747 56.592 54.840 0.008 0.000 0.749 205 L CB -0.270 41.803 42.059 0.023 0.000 0.890 205 L HN 0.148 nan 8.230 nan 0.000 0.431 206 D N -0.728 119.626 120.400 -0.077 0.000 2.117 206 D HA -0.172 4.468 4.640 0.000 0.000 0.197 206 D C 2.065 178.302 176.300 -0.105 0.000 0.987 206 D CA 1.853 55.813 54.000 -0.066 0.000 0.829 206 D CB -0.205 40.556 40.800 -0.065 0.000 0.961 206 D HN 0.388 nan 8.370 nan 0.000 0.460 207 T N 0.848 115.268 114.554 -0.223 0.000 2.635 207 T HA -0.173 4.177 4.350 0.000 0.000 0.267 207 T C 1.811 176.352 174.700 -0.265 0.000 1.040 207 T CA 1.047 62.962 62.100 -0.308 0.000 1.156 207 T CB -0.438 68.115 68.868 -0.524 0.000 0.863 207 T HN 0.067 nan 8.240 nan 0.000 0.430 208 F N 1.061 120.978 119.950 -0.054 0.000 2.113 208 F HA 0.098 4.625 4.527 0.000 0.000 0.297 208 F C 2.270 178.059 175.800 -0.018 0.000 1.103 208 F CA 0.173 58.147 58.000 -0.045 0.000 1.248 208 F CB -1.178 37.781 39.000 -0.068 0.000 0.999 208 F HN 0.067 nan 8.300 nan 0.000 0.475 209 L N 0.035 121.344 121.223 0.142 0.000 1.997 209 L HA -0.324 4.016 4.340 0.000 0.000 0.216 209 L C 2.660 179.562 176.870 0.054 0.000 1.074 209 L CA 2.094 56.981 54.840 0.077 0.000 0.763 209 L CB -0.975 41.109 42.059 0.042 0.000 0.890 209 L HN 0.321 nan 8.230 nan 0.000 0.434 210 S N -1.292 114.424 115.700 0.027 0.000 2.474 210 S HA -0.205 4.265 4.470 0.000 0.000 0.235 210 S C 1.620 176.243 174.600 0.037 0.000 0.997 210 S CA 0.827 59.038 58.200 0.019 0.000 0.949 210 S CB -0.226 62.970 63.200 -0.006 0.000 0.766 210 S HN 0.535 nan 8.310 nan 0.000 0.517 211 Q N 0.338 120.178 119.800 0.066 0.000 2.360 211 Q HA 0.340 4.680 4.340 0.000 0.000 0.202 211 Q C 1.164 177.218 176.000 0.090 0.000 0.915 211 Q CA 0.245 56.100 55.803 0.088 0.000 0.943 211 Q CB 0.316 29.136 28.738 0.137 0.000 1.064 211 Q HN 0.770 nan 8.270 nan 0.000 0.511 212 G N 1.210 110.059 108.800 0.082 0.000 2.141 212 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 212 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 212 G C -0.170 174.778 174.900 0.080 0.000 0.984 212 G CA -0.349 44.793 45.100 0.070 0.000 0.660 212 G HN -0.009 nan 8.290 nan 0.000 0.525 213 K N 0.490 120.952 120.400 0.102 0.000 2.295 213 K HA 0.464 4.784 4.320 0.000 0.000 0.270 213 K C 1.144 177.789 176.600 0.075 0.000 1.011 213 K CA -0.050 56.291 56.287 0.091 0.000 0.953 213 K CB 1.028 33.583 32.500 0.091 0.000 0.956 213 K HN 0.552 nan 8.250 nan 0.000 0.477 214 E N 0.456 120.707 120.200 0.085 0.000 2.391 214 E HA 0.078 4.428 4.350 0.000 0.000 0.206 214 E C -0.348 176.164 176.600 -0.148 0.000 0.851 214 E CA 0.217 56.626 56.400 0.015 0.000 1.059 214 E CB 0.474 30.249 29.700 0.125 0.000 1.065 214 E HN 0.418 nan 8.360 nan 0.000 0.512 215 Y N -0.127 120.222 120.300 0.082 0.000 2.536 215 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 215 Y C -0.659 175.277 175.900 0.060 0.000 1.000 215 Y CA -1.079 57.086 58.100 0.108 0.000 1.051 215 Y CB 2.216 40.788 38.460 0.185 0.000 1.259 215 Y HN -0.241 nan 8.280 nan 0.000 0.468 216 V N 4.032 124.061 119.914 0.191 0.000 2.495 216 V HA 0.491 4.611 4.120 0.000 0.000 0.298 216 V C -1.632 174.479 176.094 0.028 0.000 1.031 216 V CA -0.777 61.555 62.300 0.054 0.000 0.871 216 V CB 1.300 33.114 31.823 -0.016 0.000 0.988 216 V HN 0.577 nan 8.190 nan 0.000 0.432 217 F N 7.530 127.268 119.950 -0.353 0.000 2.361 217 F HA 0.672 5.199 4.527 0.000 0.000 0.364 217 F C -0.452 175.037 175.800 -0.520 0.000 1.120 217 F CA -0.809 56.725 58.000 -0.776 0.000 1.102 217 F CB 1.209 39.472 39.000 -1.228 0.000 1.183 217 F HN 0.293 nan 8.300 nan 0.000 0.476 218 V N 6.307 125.822 119.914 -0.665 0.000 2.435 218 V HA 0.888 5.008 4.120 0.000 0.000 0.290 218 V C -0.041 175.637 176.094 -0.694 0.000 1.030 218 V CA -0.234 61.722 62.300 -0.572 0.000 0.881 218 V CB 0.713 32.331 31.823 -0.341 0.000 0.983 218 V HN 1.049 nan 8.190 nan 0.000 0.445 219 A N 4.099 126.545 122.820 -0.624 0.000 2.602 219 A HA 0.558 4.878 4.320 0.000 0.000 0.290 219 A C -0.600 176.782 177.584 -0.335 0.000 1.114 219 A CA -0.891 50.862 52.037 -0.474 0.000 0.683 219 A CB 1.078 19.731 19.000 -0.579 0.000 1.281 219 A HN 0.732 nan 8.150 nan 0.000 0.416 220 N N 0.710 119.261 118.700 -0.248 0.000 2.454 220 N HA 0.111 4.851 4.740 0.000 0.000 0.254 220 N C 1.289 176.660 175.510 -0.231 0.000 1.228 220 N CA 0.578 53.499 53.050 -0.215 0.000 0.900 220 N CB 0.728 39.106 38.487 -0.182 0.000 1.089 220 N HN 0.739 nan 8.380 nan 0.000 0.449 221 S N 0.408 115.974 115.700 -0.223 0.000 2.547 221 S HA -0.109 4.361 4.470 0.000 0.000 0.235 221 S C 0.819 175.266 174.600 -0.255 0.000 0.980 221 S CA 0.697 58.774 58.200 -0.206 0.000 0.941 221 S CB -0.028 63.064 63.200 -0.179 0.000 0.763 221 S HN 0.734 nan 8.310 nan 0.000 0.532 222 D N -0.028 120.141 120.400 -0.384 0.000 2.363 222 D HA 0.046 4.686 4.640 0.000 0.000 0.214 222 D C 0.009 176.030 176.300 -0.464 0.000 1.093 222 D CA -0.365 53.197 54.000 -0.730 0.000 0.837 222 D CB -0.362 39.954 40.800 -0.808 0.000 0.948 222 D HN 0.277 nan 8.370 nan 0.000 0.507 223 N N 1.545 120.100 118.700 -0.243 0.000 2.589 223 N HA 0.133 4.873 4.740 0.000 0.000 0.232 223 N C 0.827 176.298 175.510 -0.065 0.000 1.015 223 N CA -0.350 52.601 53.050 -0.165 0.000 0.931 223 N CB 0.899 39.292 38.487 -0.156 0.000 1.150 223 N HN 0.079 nan 8.380 nan 0.000 0.512 224 L N 1.643 122.856 121.223 -0.016 0.000 2.551 224 L HA 0.110 4.450 4.340 0.000 0.000 0.228 224 L C 1.979 178.828 176.870 -0.035 0.000 1.153 224 L CA 0.616 55.451 54.840 -0.010 0.000 0.851 224 L CB 0.004 42.033 42.059 -0.050 0.000 0.959 224 L HN 0.558 nan 8.230 nan 0.000 0.451 225 G N -0.221 108.557 108.800 -0.037 0.000 2.623 225 G HA2 0.017 3.977 3.960 0.000 0.000 0.214 225 G HA3 0.017 3.977 3.960 0.000 0.000 0.214 225 G C 0.939 175.884 174.900 0.075 0.000 1.138 225 G CA 0.392 45.498 45.100 0.009 0.000 0.794 225 G HN 0.356 nan 8.290 nan 0.000 0.535 226 A N 1.135 124.008 122.820 0.087 0.000 2.990 226 A HA 0.567 4.887 4.320 0.000 0.000 0.282 226 A C 0.399 178.168 177.584 0.309 0.000 1.688 226 A CA -0.502 51.665 52.037 0.216 0.000 1.391 226 A CB -1.030 18.013 19.000 0.072 0.000 1.112 226 A HN 0.565 nan 8.150 nan 0.000 0.588 227 I N -1.150 119.579 120.570 0.266 0.000 2.676 227 I HA 0.613 4.783 4.170 0.000 0.000 0.309 227 I C -0.013 176.244 176.117 0.233 0.000 0.990 227 I CA -1.102 60.338 61.300 0.233 0.000 1.168 227 I CB 1.471 39.566 38.000 0.157 0.000 1.343 227 I HN -0.012 nan 8.210 nan 0.000 0.482 228 V N 3.243 123.280 119.914 0.205 0.000 2.599 228 V HA -0.001 4.119 4.120 0.000 0.000 0.300 228 V C 0.029 176.183 176.094 0.100 0.000 1.034 228 V CA 0.590 62.958 62.300 0.113 0.000 1.115 228 V CB 0.248 32.158 31.823 0.145 0.000 0.934 228 V HN 0.798 nan 8.190 nan 0.000 0.485 229 D N 4.660 125.127 120.400 0.113 0.000 2.469 229 D HA 0.268 4.908 4.640 0.000 0.000 0.251 229 D C 0.625 176.856 176.300 -0.115 0.000 1.173 229 D CA -0.455 53.561 54.000 0.028 0.000 0.882 229 D CB 1.615 42.437 40.800 0.037 0.000 1.129 229 D HN 0.396 nan 8.370 nan 0.000 0.549 230 L N 2.243 123.416 121.223 -0.083 0.000 2.376 230 L HA -0.066 4.274 4.340 0.000 0.000 0.219 230 L C 2.207 178.948 176.870 -0.215 0.000 1.133 230 L CA 0.668 55.416 54.840 -0.152 0.000 0.816 230 L CB -0.153 41.838 42.059 -0.114 0.000 0.933 230 L HN 0.362 nan 8.230 nan 0.000 0.449 231 T N 0.365 114.807 114.554 -0.187 0.000 2.746 231 T HA -0.133 4.217 4.350 0.000 0.000 0.267 231 T C 1.926 176.430 174.700 -0.328 0.000 1.039 231 T CA 1.325 63.285 62.100 -0.234 0.000 1.142 231 T CB -0.076 68.636 68.868 -0.260 0.000 0.866 231 T HN 0.207 nan 8.240 nan 0.000 0.444 232 I N 0.399 120.705 120.570 -0.440 0.000 2.163 232 I HA -0.106 4.064 4.170 0.000 0.000 0.240 232 I C 2.304 177.958 176.117 -0.772 0.000 1.081 232 I CA 0.797 61.693 61.300 -0.673 0.000 1.353 232 I CB -0.339 37.041 38.000 -1.033 0.000 1.054 232 I HN 0.168 nan 8.210 nan 0.000 0.407 233 L N 1.374 122.072 121.223 -0.875 0.000 2.012 233 L HA -0.248 4.092 4.340 0.000 0.000 0.210 233 L C 2.487 179.102 176.870 -0.426 0.000 1.073 233 L CA 1.951 56.392 54.840 -0.665 0.000 0.748 233 L CB -0.742 41.086 42.059 -0.385 0.000 0.891 233 L HN 0.120 nan 8.230 nan 0.000 0.431 234 K N -1.591 118.627 120.400 -0.304 0.000 2.074 234 K HA -0.323 3.997 4.320 0.000 0.000 0.209 234 K C 2.278 178.758 176.600 -0.199 0.000 1.048 234 K CA 2.006 58.166 56.287 -0.211 0.000 0.926 234 K CB -0.362 32.035 32.500 -0.171 0.000 0.713 234 K HN 0.607 nan 8.250 nan 0.000 0.444 235 H N 0.293 119.185 119.070 -0.296 0.000 2.321 235 H HA -0.064 4.493 4.556 0.000 0.000 0.300 235 H C 1.893 177.088 175.328 -0.220 0.000 1.087 235 H CA 2.157 58.059 56.048 -0.244 0.000 1.319 235 H CB -0.024 29.581 29.762 -0.263 0.000 1.379 235 H HN 0.151 nan 8.280 nan 0.000 0.501 236 L N -0.325 120.782 121.223 -0.193 0.000 2.046 236 L HA -0.141 4.199 4.340 0.000 0.000 0.208 236 L C 2.434 179.216 176.870 -0.146 0.000 1.077 236 L CA 1.183 55.904 54.840 -0.199 0.000 0.747 236 L CB -0.397 41.364 42.059 -0.497 0.000 0.896 236 L HN 0.350 nan 8.230 nan 0.000 0.432 237 I N -0.463 119.983 120.570 -0.206 0.000 2.202 237 I HA -0.275 3.895 4.170 0.000 0.000 0.242 237 I C 2.675 178.756 176.117 -0.060 0.000 1.091 237 I CA 1.296 62.570 61.300 -0.043 0.000 1.368 237 I CB -0.266 37.710 38.000 -0.040 0.000 1.058 237 I HN 0.309 nan 8.210 nan 0.000 0.410 238 Q N 0.343 120.059 119.800 -0.141 0.000 2.226 238 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 238 Q C 1.230 177.132 176.000 -0.164 0.000 0.975 238 Q CA 1.018 56.730 55.803 -0.152 0.000 0.866 238 Q CB -0.029 28.586 28.738 -0.205 0.000 0.915 238 Q HN 0.554 nan 8.270 nan 0.000 0.440 239 N N 0.120 118.694 118.700 -0.210 0.000 2.205 239 N HA 0.032 4.773 4.740 0.000 0.000 0.201 239 N C -0.500 174.985 175.510 -0.042 0.000 1.128 239 N CA 0.032 52.981 53.050 -0.168 0.000 0.867 239 N CB 0.663 38.961 38.487 -0.314 0.000 0.996 239 N HN 0.097 nan 8.380 nan 0.000 0.503 240 K N 1.426 121.832 120.400 0.010 0.000 3.148 240 K HA -0.167 4.153 4.320 0.000 0.000 0.267 240 K C -1.310 175.369 176.600 0.132 0.000 0.996 240 K CA 0.241 56.583 56.287 0.091 0.000 0.737 240 K CB -1.713 30.825 32.500 0.062 0.000 1.308 240 K HN 0.342 nan 8.250 nan 0.000 0.470 241 N N 1.160 119.956 118.700 0.160 0.000 2.408 241 N HA 0.056 4.796 4.740 0.000 0.000 0.257 241 N C 0.437 176.141 175.510 0.322 0.000 1.064 241 N CA -0.463 52.710 53.050 0.205 0.000 0.952 241 N CB 1.032 39.624 38.487 0.177 0.000 1.093 241 N HN 0.233 nan 8.380 nan 0.000 0.490 242 E N 1.244 121.633 120.200 0.314 0.000 2.427 242 E HA -0.081 4.269 4.350 0.000 0.000 0.196 242 E C -0.637 176.176 176.600 0.355 0.000 1.028 242 E CA 0.704 57.324 56.400 0.367 0.000 0.864 242 E CB 0.301 30.263 29.700 0.437 0.000 0.813 242 E HN 0.576 nan 8.360 nan 0.000 0.514 243 Y N -0.782 119.610 120.300 0.152 0.000 2.480 243 Y HA 0.280 4.830 4.550 0.000 0.000 0.329 243 Y C -1.701 174.252 175.900 0.088 0.000 1.127 243 Y CA -1.164 56.935 58.100 -0.001 0.000 1.037 243 Y CB 1.715 40.017 38.460 -0.263 0.000 1.320 243 Y HN -0.090 nan 8.280 nan 0.000 0.446 244 C N 8.489 127.977 119.300 0.314 0.000 2.446 244 C HA 0.633 5.093 4.460 0.000 0.000 0.329 244 C C -0.996 174.201 174.990 0.344 0.000 1.166 244 C CA -0.713 58.480 59.018 0.292 0.000 1.341 244 C CB 0.392 28.196 27.740 0.106 0.000 1.970 244 C HN 0.951 nan 8.230 nan 0.000 0.452 245 M N 5.425 125.235 119.600 0.349 0.000 2.180 245 M HA 0.443 4.923 4.480 0.000 0.000 0.350 245 M C -0.111 176.299 176.300 0.183 0.000 1.125 245 M CA 0.164 55.646 55.300 0.303 0.000 1.031 245 M CB 0.846 33.613 32.600 0.278 0.000 1.623 245 M HN 0.735 nan 8.290 nan 0.000 0.451 246 E N 4.108 124.426 120.200 0.197 0.000 2.324 246 E HA 0.306 4.656 4.350 0.000 0.000 0.271 246 E C -0.496 176.090 176.600 -0.023 0.000 1.028 246 E CA -0.391 56.072 56.400 0.105 0.000 0.890 246 E CB 0.967 30.768 29.700 0.168 0.000 1.004 246 E HN 0.593 nan 8.360 nan 0.000 0.431 247 V N 0.286 120.142 119.914 -0.097 0.000 3.019 247 V HA 0.799 4.919 4.120 0.000 0.000 0.317 247 V C -0.195 175.713 176.094 -0.310 0.000 1.094 247 V CA -0.577 61.577 62.300 -0.245 0.000 1.000 247 V CB 2.132 33.859 31.823 -0.160 0.000 1.060 247 V HN 0.606 nan 8.190 nan 0.000 0.443 248 T N 1.652 115.884 114.554 -0.537 0.000 2.900 248 T HA 0.647 4.998 4.350 0.000 0.000 0.303 248 T C -3.134 171.366 174.700 -0.333 0.000 1.142 248 T CA -1.518 60.325 62.100 -0.428 0.000 1.007 248 T CB 2.207 70.787 68.868 -0.479 0.000 1.156 248 T HN 0.774 nan 8.240 nan 0.000 0.490 249 P HA 0.169 nan 4.420 nan 0.000 0.264 249 P C -0.728 176.695 177.300 0.206 0.000 1.193 249 P CA -0.042 63.075 63.100 0.030 0.000 0.763 249 P CB 0.234 31.952 31.700 0.031 0.000 0.810 250 K N 2.108 122.661 120.400 0.254 0.000 2.416 250 K HA 0.179 4.499 4.320 0.000 0.000 0.283 250 K C 0.908 177.573 176.600 0.109 0.000 1.037 250 K CA 0.277 56.710 56.287 0.243 0.000 0.995 250 K CB 0.175 32.751 32.500 0.126 0.000 0.938 250 K HN 0.538 nan 8.250 nan 0.000 0.475 254 D N 1.064 121.350 120.400 -0.190 0.000 2.501 254 D HA 0.179 4.819 4.640 0.000 0.000 0.224 254 D C 1.758 177.880 176.300 -0.298 0.000 1.202 254 D CA 0.910 54.663 54.000 -0.412 0.000 0.829 254 D CB 0.876 41.194 40.800 -0.803 0.000 1.023 254 D HN 0.526 nan 8.370 nan 0.000 0.499 255 V N -0.634 119.189 119.914 -0.153 0.000 2.469 255 V HA -0.215 3.905 4.120 0.000 0.000 0.251 255 V C 1.654 177.683 176.094 -0.108 0.000 1.064 255 V CA 1.337 63.574 62.300 -0.105 0.000 1.066 255 V CB -0.583 31.219 31.823 -0.035 0.000 0.667 255 V HN -0.003 nan 8.190 nan 0.000 0.461 256 K N 1.359 121.727 120.400 -0.054 0.000 2.393 256 K HA 0.300 4.620 4.320 0.000 0.000 0.193 256 K C 1.256 177.905 176.600 0.083 0.000 1.026 256 K CA 0.365 56.698 56.287 0.077 0.000 1.064 256 K CB 0.133 32.681 32.500 0.080 0.000 0.833 256 K HN 0.618 nan 8.250 nan 0.000 0.521 257 G N 1.266 110.011 108.800 -0.092 0.000 2.491 257 G HA2 0.178 4.138 3.960 0.000 0.000 0.238 257 G HA3 0.178 4.138 3.960 0.000 0.000 0.238 257 G C 0.178 175.149 174.900 0.119 0.000 1.277 257 G CA -0.398 44.666 45.100 -0.060 0.000 0.851 257 G HN 0.191 nan 8.290 nan 0.000 0.573 258 G N 0.172 109.096 108.800 0.207 0.000 2.272 258 G HA2 0.404 4.364 3.960 0.000 0.000 0.247 258 G HA3 0.404 4.364 3.960 0.000 0.000 0.247 258 G C 0.232 175.249 174.900 0.195 0.000 1.272 258 G CA 0.396 45.639 45.100 0.237 0.000 0.921 258 G HN 0.701 nan 8.290 nan 0.000 0.495 259 T N 1.755 116.405 114.554 0.160 0.000 2.950 259 T HA 0.580 4.930 4.350 0.000 0.000 0.288 259 T C -0.043 174.710 174.700 0.088 0.000 1.035 259 T CA -0.686 61.468 62.100 0.091 0.000 1.028 259 T CB 0.757 69.614 68.868 -0.019 0.000 1.109 259 T HN 0.278 nan 8.240 nan 0.000 0.514 260 L N 4.244 125.515 121.223 0.080 0.000 2.282 260 L HA 0.619 4.959 4.340 0.000 0.000 0.288 260 L C -0.037 176.885 176.870 0.087 0.000 1.033 260 L CA -0.811 54.067 54.840 0.063 0.000 0.807 260 L CB 1.128 43.212 42.059 0.042 0.000 1.209 260 L HN 0.617 nan 8.230 nan 0.000 0.423 261 I N -0.738 119.875 120.570 0.072 0.000 2.910 261 I HA 0.579 4.749 4.170 0.000 0.000 0.310 261 I C -0.266 175.891 176.117 0.065 0.000 1.043 261 I CA -0.612 60.742 61.300 0.091 0.000 1.053 261 I CB 2.244 40.300 38.000 0.094 0.000 1.242 261 I HN 0.296 nan 8.210 nan 0.000 0.452 262 S N 2.254 117.993 115.700 0.065 0.000 2.457 262 S HA 0.522 4.992 4.470 0.000 0.000 0.289 262 S C -1.318 173.353 174.600 0.118 0.000 1.163 262 S CA -0.228 58.007 58.200 0.058 0.000 1.078 262 S CB 0.436 63.648 63.200 0.018 0.000 0.987 262 S HN 0.545 nan 8.310 nan 0.000 0.482 263 Y N 1.687 121.958 120.300 -0.048 0.000 2.362 263 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 263 Y C -0.024 175.848 175.900 -0.047 0.000 1.083 263 Y CA -0.717 57.352 58.100 -0.052 0.000 1.073 263 Y CB 0.816 39.241 38.460 -0.058 0.000 1.211 263 Y HN 0.875 nan 8.280 nan 0.000 0.433 264 E N 4.033 123.975 120.200 -0.430 0.000 2.360 264 E HA -0.272 4.078 4.350 0.000 0.000 0.238 264 E C 1.050 177.581 176.600 -0.115 0.000 1.186 264 E CA 1.107 57.335 56.400 -0.287 0.000 0.719 264 E CB -1.250 28.284 29.700 -0.277 0.000 1.236 264 E HN 1.261 nan 8.360 nan 0.000 0.386 265 G N -0.325 108.424 108.800 -0.086 0.000 2.179 265 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 265 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 265 G C 0.134 175.023 174.900 -0.018 0.000 0.977 265 G CA 0.826 45.899 45.100 -0.045 0.000 0.641 265 G HN 0.266 nan 8.290 nan 0.000 0.533 266 K N -0.293 120.103 120.400 -0.007 0.000 2.371 266 K HA 0.639 4.959 4.320 0.000 0.000 0.251 266 K C -0.227 176.379 176.600 0.010 0.000 0.934 266 K CA -0.904 55.383 56.287 0.000 0.000 0.798 266 K CB 3.134 35.625 32.500 -0.015 0.000 1.204 266 K HN 0.101 nan 8.250 nan 0.000 0.427 267 V N 3.336 123.250 119.914 0.001 0.000 2.715 267 V HA 0.102 4.222 4.120 0.000 0.000 0.299 267 V C -0.544 175.527 176.094 -0.039 0.000 1.054 267 V CA 0.607 62.905 62.300 -0.002 0.000 1.077 267 V CB 0.924 32.749 31.823 0.004 0.000 0.972 267 V HN 0.855 nan 8.190 nan 0.000 0.484 268 Q N 4.678 124.460 119.800 -0.031 0.000 2.522 268 Q HA 0.511 4.851 4.340 0.000 0.000 0.285 268 Q C -1.712 174.264 176.000 -0.040 0.000 0.982 268 Q CA -1.078 54.681 55.803 -0.073 0.000 0.805 268 Q CB 1.820 30.495 28.738 -0.104 0.000 1.457 268 Q HN 0.558 nan 8.270 nan 0.000 0.394 269 L N 1.862 123.061 121.223 -0.041 0.000 2.380 269 L HA 0.466 4.806 4.340 0.000 0.000 0.273 269 L C -1.350 175.520 176.870 0.002 0.000 1.138 269 L CA -0.268 54.579 54.840 0.012 0.000 0.832 269 L CB 1.194 43.279 42.059 0.044 0.000 1.124 269 L HN 0.709 nan 8.230 nan 0.000 0.454 270 L N 5.135 126.382 121.223 0.039 0.000 2.343 270 L HA 0.547 4.887 4.340 0.000 0.000 0.278 270 L C -0.711 176.214 176.870 0.090 0.000 0.996 270 L CA -0.053 54.797 54.840 0.018 0.000 0.831 270 L CB 1.259 43.318 42.059 0.001 0.000 1.232 270 L HN 0.579 nan 8.230 nan 0.000 0.413 271 E N 4.045 124.228 120.200 -0.028 0.000 2.222 271 E HA 0.221 4.571 4.350 0.000 0.000 0.272 271 E C 0.905 177.280 176.600 -0.375 0.000 0.982 271 E CA -0.434 55.934 56.400 -0.054 0.000 0.842 271 E CB 2.385 32.089 29.700 0.007 0.000 1.144 271 E HN 0.744 nan 8.360 nan 0.000 0.397 272 I N 1.717 122.021 120.570 -0.443 0.000 2.335 272 I HA -0.300 3.870 4.170 0.000 0.000 0.251 272 I C 1.987 177.936 176.117 -0.280 0.000 1.129 272 I CA 1.456 62.412 61.300 -0.573 0.000 1.402 272 I CB 0.049 37.903 38.000 -0.244 0.000 1.069 272 I HN 0.653 nan 8.210 nan 0.000 0.424 273 A N -0.445 122.290 122.820 -0.143 0.000 2.032 273 A HA -0.285 4.035 4.320 0.000 0.000 0.221 273 A C 1.980 179.519 177.584 -0.076 0.000 1.165 273 A CA 1.812 53.804 52.037 -0.075 0.000 0.645 273 A CB -0.443 18.544 19.000 -0.022 0.000 0.807 273 A HN 0.551 nan 8.150 nan 0.000 0.453 274 Q N -1.134 118.597 119.800 -0.114 0.000 2.247 274 Q HA 0.294 4.634 4.340 0.000 0.000 0.204 274 Q C -0.594 175.359 176.000 -0.078 0.000 0.872 274 Q CA 0.092 55.851 55.803 -0.074 0.000 0.951 274 Q CB 0.803 29.502 28.738 -0.065 0.000 1.099 274 Q HN 0.330 nan 8.270 nan 0.000 0.501 275 V N 2.481 122.301 119.914 -0.156 0.000 2.350 275 V HA 0.340 4.461 4.120 0.000 0.000 0.276 275 V C -2.128 173.908 176.094 -0.095 0.000 1.028 275 V CA -2.132 60.102 62.300 -0.110 0.000 0.860 275 V CB 1.189 32.837 31.823 -0.291 0.000 0.990 275 V HN 0.103 nan 8.190 nan 0.000 0.453 276 P HA 0.068 nan 4.420 nan 0.000 0.269 276 P C 0.388 177.589 177.300 -0.164 0.000 1.211 276 P CA -0.052 62.992 63.100 -0.093 0.000 0.781 276 P CB 0.655 32.313 31.700 -0.070 0.000 0.877 277 D N 0.981 121.290 120.400 -0.153 0.000 2.133 277 D HA -0.201 4.439 4.640 0.000 0.000 0.195 277 D C 1.632 177.807 176.300 -0.209 0.000 0.997 277 D CA 1.348 55.259 54.000 -0.149 0.000 0.840 277 D CB -0.305 40.426 40.800 -0.115 0.000 0.947 277 D HN 0.626 nan 8.370 nan 0.000 0.452 278 E N -0.118 119.887 120.200 -0.326 0.000 2.409 278 E HA -0.196 4.154 4.350 0.000 0.000 0.198 278 E C 0.744 177.008 176.600 -0.561 0.000 1.024 278 E CA 0.996 57.134 56.400 -0.436 0.000 0.861 278 E CB -0.155 29.223 29.700 -0.536 0.000 0.788 278 E HN 0.448 nan 8.360 nan 0.000 0.521 279 H N -0.188 118.647 119.070 -0.393 0.000 2.755 279 H HA 0.205 4.761 4.556 0.000 0.000 0.273 279 H C 2.012 177.138 175.328 -0.337 0.000 1.055 279 H CA 0.131 55.794 56.048 -0.643 0.000 1.191 279 H CB 0.779 29.607 29.762 -1.556 0.000 1.536 279 H HN 0.017 nan 8.280 nan 0.000 0.529 280 V N 1.503 121.357 119.914 -0.100 0.000 2.392 280 V HA -0.271 3.850 4.120 0.000 0.000 0.249 280 V C 2.165 178.337 176.094 0.129 0.000 1.059 280 V CA 1.700 64.011 62.300 0.018 0.000 1.051 280 V CB -0.233 31.577 31.823 -0.022 0.000 0.658 280 V HN 0.384 nan 8.190 nan 0.000 0.455 281 N N 0.258 119.005 118.700 0.078 0.000 2.084 281 N HA -0.156 4.584 4.740 0.000 0.000 0.190 281 N C 1.863 177.490 175.510 0.195 0.000 1.030 281 N CA 1.537 54.654 53.050 0.112 0.000 0.849 281 N CB -0.261 38.263 38.487 0.061 0.000 1.012 281 N HN 0.582 nan 8.380 nan 0.000 0.423 282 E N -0.277 120.072 120.200 0.249 0.000 2.110 282 E HA -0.101 4.249 4.350 0.000 0.000 0.193 282 E C 1.561 178.536 176.600 0.626 0.000 0.988 282 E CA 0.500 57.142 56.400 0.402 0.000 0.804 282 E CB -0.330 29.666 29.700 0.494 0.000 0.745 282 E HN 0.348 nan 8.360 nan 0.000 0.458 283 F N 1.607 121.836 119.950 0.465 0.000 2.269 283 F HA -0.128 4.399 4.527 0.000 0.000 0.301 283 F C 1.259 177.189 175.800 0.216 0.000 1.082 283 F CA 1.270 59.447 58.000 0.294 0.000 1.360 283 F CB 0.243 39.318 39.000 0.126 0.000 1.041 283 F HN -0.172 nan 8.300 nan 0.000 0.512 284 K N -0.155 120.373 120.400 0.215 0.000 2.387 284 K HA 0.086 4.406 4.320 0.000 0.000 0.198 284 K C 0.556 177.199 176.600 0.071 0.000 1.022 284 K CA 0.119 56.453 56.287 0.078 0.000 1.128 284 K CB 0.210 32.788 32.500 0.129 0.000 0.853 284 K HN 0.081 nan 8.250 nan 0.000 0.523 285 S N 1.662 117.444 115.700 0.136 0.000 2.474 285 S HA 0.129 4.599 4.470 0.000 0.000 0.276 285 S C 1.037 175.682 174.600 0.075 0.000 1.227 285 S CA -0.762 57.499 58.200 0.103 0.000 1.050 285 S CB 0.257 63.530 63.200 0.121 0.000 0.939 285 S HN 0.368 nan 8.310 nan 0.000 0.490 286 I N 2.087 122.679 120.570 0.037 0.000 3.444 286 I HA 0.156 4.326 4.170 0.000 0.000 0.287 286 I C 1.116 177.242 176.117 0.015 0.000 1.302 286 I CA 0.615 61.931 61.300 0.026 0.000 1.368 286 I CB -0.164 37.847 38.000 0.017 0.000 1.048 286 I HN 0.492 nan 8.210 nan 0.000 0.487 287 E N 1.504 121.707 120.200 0.005 0.000 2.190 287 E HA -0.031 4.319 4.350 0.000 0.000 0.191 287 E C 1.951 178.508 176.600 -0.073 0.000 0.978 287 E CA 0.608 56.995 56.400 -0.021 0.000 0.839 287 E CB -0.034 29.658 29.700 -0.013 0.000 0.787 287 E HN 0.520 nan 8.360 nan 0.000 0.473 288 K N -0.374 119.963 120.400 -0.106 0.000 2.128 288 K HA 0.124 4.444 4.320 0.000 0.000 0.202 288 K C -0.490 175.754 176.600 -0.592 0.000 1.050 288 K CA 0.480 56.575 56.287 -0.319 0.000 0.966 288 K CB 0.315 32.642 32.500 -0.288 0.000 0.759 288 K HN -0.035 nan 8.250 nan 0.000 0.454 289 F N 1.227 121.144 119.950 -0.055 0.000 2.382 289 F HA 0.359 4.887 4.527 0.000 0.000 0.361 289 F C 0.337 176.092 175.800 -0.074 0.000 1.109 289 F CA -0.759 57.186 58.000 -0.091 0.000 1.031 289 F CB 1.868 40.752 39.000 -0.194 0.000 1.234 289 F HN -0.196 nan 8.300 nan 0.000 0.445 290 K N 3.813 124.258 120.400 0.075 0.000 2.374 290 K HA 0.318 4.638 4.320 0.000 0.000 0.196 290 K C 0.021 176.665 176.600 0.072 0.000 1.023 290 K CA 0.358 56.675 56.287 0.049 0.000 1.103 290 K CB 0.542 33.047 32.500 0.009 0.000 0.848 290 K HN 0.591 nan 8.250 nan 0.000 0.528 291 I N -2.030 118.595 120.570 0.093 0.000 2.865 291 I HA 0.605 4.775 4.170 0.000 0.000 0.302 291 I C -0.954 175.243 176.117 0.134 0.000 1.140 291 I CA -1.485 59.851 61.300 0.060 0.000 1.021 291 I CB 1.831 39.827 38.000 -0.007 0.000 1.233 291 I HN -0.174 nan 8.210 nan 0.000 0.427 292 F N 1.432 121.329 119.950 -0.089 0.000 2.643 292 F HA 0.583 5.110 4.527 0.000 0.000 0.314 292 F C -0.982 174.742 175.800 -0.128 0.000 1.096 292 F CA -1.076 56.861 58.000 -0.104 0.000 0.953 292 F CB 1.175 40.095 39.000 -0.134 0.000 1.345 292 F HN 0.561 nan 8.300 nan 0.000 0.468 293 N N 1.042 119.732 118.700 -0.017 0.000 2.475 293 N HA 0.134 4.874 4.740 0.000 0.000 0.267 293 N C 0.804 176.218 175.510 -0.160 0.000 1.169 293 N CA 0.568 53.581 53.050 -0.063 0.000 0.947 293 N CB 1.366 39.912 38.487 0.098 0.000 1.061 293 N HN 0.872 nan 8.380 nan 0.000 0.466 294 T N 0.358 114.767 114.554 -0.242 0.000 3.088 294 T HA 0.037 4.387 4.350 0.000 0.000 0.259 294 T C 0.749 175.553 174.700 0.172 0.000 1.122 294 T CA 0.380 62.405 62.100 -0.126 0.000 1.095 294 T CB -0.470 68.375 68.868 -0.038 0.000 0.930 294 T HN 0.783 nan 8.240 nan 0.000 0.508 295 N N 0.912 119.660 118.700 0.081 0.000 2.800 295 N HA -0.140 4.600 4.740 0.000 0.000 0.250 295 N C -1.428 174.069 175.510 -0.023 0.000 1.078 295 N CA 0.267 53.324 53.050 0.012 0.000 0.804 295 N CB -0.964 37.498 38.487 -0.041 0.000 1.135 295 N HN 0.436 nan 8.380 nan 0.000 0.565 296 N N 1.274 120.008 118.700 0.057 0.000 2.462 296 N HA 0.406 5.146 4.740 0.000 0.000 0.242 296 N C -0.583 175.017 175.510 0.149 0.000 1.010 296 N CA 0.239 53.344 53.050 0.091 0.000 0.939 296 N CB 0.854 39.502 38.487 0.268 0.000 1.127 296 N HN 0.240 nan 8.380 nan 0.000 0.509 297 L N 1.070 122.290 121.223 -0.004 0.000 2.401 297 L HA 0.614 4.955 4.340 0.000 0.000 0.266 297 L C -1.014 175.795 176.870 -0.102 0.000 0.991 297 L CA -0.934 53.911 54.840 0.007 0.000 0.818 297 L CB 1.791 43.803 42.059 -0.079 0.000 1.321 297 L HN 0.296 nan 8.230 nan 0.000 0.413 298 W N 2.658 123.901 121.300 -0.095 0.000 2.538 298 W HA 0.718 5.378 4.660 0.000 0.000 0.322 298 W C -0.992 175.443 176.519 -0.139 0.000 1.028 298 W CA -0.631 56.712 57.345 -0.003 0.000 1.228 298 W CB 1.995 31.446 29.460 -0.014 0.000 1.356 298 W HN 0.005 nan 8.180 nan 0.000 0.452 299 V N 3.252 123.259 119.914 0.155 0.000 2.686 299 V HA 0.280 4.400 4.120 0.000 0.000 0.306 299 V C -0.075 176.057 176.094 0.063 0.000 1.065 299 V CA -1.429 60.836 62.300 -0.059 0.000 0.894 299 V CB 1.779 33.443 31.823 -0.264 0.000 1.004 299 V HN 0.543 nan 8.190 nan 0.000 0.424 300 N N 3.198 121.846 118.700 -0.087 0.000 2.468 300 N HA 0.159 4.899 4.740 0.000 0.000 0.265 300 N C 0.882 176.331 175.510 -0.101 0.000 1.199 300 N CA -0.031 52.752 53.050 -0.446 0.000 0.928 300 N CB 1.228 39.516 38.487 -0.333 0.000 1.059 300 N HN 0.691 nan 8.380 nan 0.000 0.467 301 L N 4.118 125.253 121.223 -0.146 0.000 2.056 301 L HA -0.146 4.194 4.340 0.000 0.000 0.207 301 L C 2.383 179.275 176.870 0.037 0.000 1.078 301 L CA 1.194 56.040 54.840 0.010 0.000 0.749 301 L CB -0.220 41.850 42.059 0.018 0.000 0.901 301 L HN 0.586 nan 8.230 nan 0.000 0.433 302 K N 0.015 120.409 120.400 -0.010 0.000 2.097 302 K HA -0.147 4.174 4.320 0.000 0.000 0.206 302 K C 2.229 178.847 176.600 0.029 0.000 1.049 302 K CA 1.320 57.612 56.287 0.009 0.000 0.933 302 K CB -0.203 32.292 32.500 -0.008 0.000 0.717 302 K HN 0.286 nan 8.250 nan 0.000 0.442 303 A N 1.541 124.398 122.820 0.062 0.000 1.902 303 A HA -0.151 4.169 4.320 0.000 0.000 0.217 303 A C 2.092 179.713 177.584 0.062 0.000 1.181 303 A CA 1.244 53.329 52.037 0.081 0.000 0.623 303 A CB -0.583 18.575 19.000 0.262 0.000 0.818 303 A HN 0.174 nan 8.150 nan 0.000 0.443 304 I N -0.311 120.404 120.570 0.242 0.000 2.151 304 I HA -0.337 3.833 4.170 0.000 0.000 0.243 304 I C 2.548 178.722 176.117 0.095 0.000 1.080 304 I CA 2.133 63.569 61.300 0.227 0.000 1.339 304 I CB -0.294 37.908 38.000 0.337 0.000 1.039 304 I HN 0.433 nan 8.210 nan 0.000 0.409 305 K N 1.626 122.070 120.400 0.074 0.000 2.002 305 K HA -0.263 4.057 4.320 0.000 0.000 0.209 305 K C 2.264 178.865 176.600 0.002 0.000 1.048 305 K CA 1.825 58.136 56.287 0.040 0.000 0.930 305 K CB -0.176 32.342 32.500 0.030 0.000 0.714 305 K HN 0.087 nan 8.250 nan 0.000 0.438 306 K N 0.507 120.895 120.400 -0.020 0.000 2.044 306 K HA -0.171 4.149 4.320 0.000 0.000 0.210 306 K C 2.083 178.633 176.600 -0.084 0.000 1.049 306 K CA 1.851 58.109 56.287 -0.049 0.000 0.927 306 K CB -0.136 32.331 32.500 -0.055 0.000 0.713 306 K HN 0.227 nan 8.250 nan 0.000 0.443 307 L N 0.281 121.417 121.223 -0.144 0.000 2.179 307 L HA -0.103 4.237 4.340 0.000 0.000 0.208 307 L C 2.363 179.150 176.870 -0.137 0.000 1.096 307 L CA 0.315 55.031 54.840 -0.207 0.000 0.779 307 L CB -0.149 41.659 42.059 -0.418 0.000 0.922 307 L HN 0.024 nan 8.230 nan 0.000 0.443 308 V N 0.003 119.879 119.914 -0.063 0.000 2.307 308 V HA -0.252 3.868 4.120 0.000 0.000 0.245 308 V C 2.335 178.424 176.094 -0.009 0.000 1.045 308 V CA 1.771 64.070 62.300 -0.001 0.000 1.024 308 V CB -0.379 31.488 31.823 0.074 0.000 0.651 308 V HN 0.441 nan 8.190 nan 0.000 0.449 309 E N 0.224 120.418 120.200 -0.011 0.000 2.153 309 E HA -0.143 4.207 4.350 0.000 0.000 0.194 309 E C 1.991 178.579 176.600 -0.022 0.000 0.988 309 E CA 1.201 57.595 56.400 -0.010 0.000 0.811 309 E CB -0.236 29.459 29.700 -0.008 0.000 0.746 309 E HN 0.586 nan 8.360 nan 0.000 0.466 310 A N 1.072 123.868 122.820 -0.041 0.000 2.251 310 A HA -0.036 4.284 4.320 0.000 0.000 0.209 310 A C 0.391 177.940 177.584 -0.058 0.000 1.187 310 A CA 0.350 52.358 52.037 -0.047 0.000 0.823 310 A CB 0.147 19.113 19.000 -0.057 0.000 0.846 310 A HN 0.183 nan 8.150 nan 0.000 0.486 311 D N -2.583 117.782 120.400 -0.059 0.000 2.723 311 D HA -0.204 4.436 4.640 0.000 0.000 0.236 311 D C 0.762 176.987 176.300 -0.126 0.000 1.138 311 D CA 0.971 54.931 54.000 -0.067 0.000 0.676 311 D CB -1.300 39.477 40.800 -0.039 0.000 1.069 311 D HN 0.521 nan 8.370 nan 0.000 0.430 312 A N -0.492 122.217 122.820 -0.186 0.000 2.220 312 A HA 0.273 4.593 4.320 0.000 0.000 0.211 312 A C 1.264 178.468 177.584 -0.633 0.000 1.176 312 A CA -0.112 51.748 52.037 -0.294 0.000 0.834 312 A CB 0.358 19.222 19.000 -0.226 0.000 0.868 312 A HN 0.335 nan 8.150 nan 0.000 0.488 313 L N 1.320 122.216 121.223 -0.545 0.000 2.401 313 L HA 0.176 4.516 4.340 0.000 0.000 0.283 313 L C -0.267 176.253 176.870 -0.584 0.000 1.151 313 L CA 0.062 54.462 54.840 -0.735 0.000 0.942 313 L CB 0.225 42.146 42.059 -0.229 0.000 1.283 313 L HN 0.207 nan 8.230 nan 0.000 0.442 314 K N 3.929 123.768 120.400 -0.934 0.000 2.847 314 K HA 0.336 4.656 4.320 0.000 0.000 0.213 314 K C -0.318 176.389 176.600 0.178 0.000 1.174 314 K CA -0.578 55.577 56.287 -0.221 0.000 1.095 314 K CB 0.579 33.014 32.500 -0.109 0.000 1.581 314 K HN 0.419 nan 8.250 nan 0.000 0.514 315 M N 1.352 121.093 119.600 0.235 0.000 2.252 315 M HA -0.011 4.469 4.480 0.000 0.000 0.321 315 M C 0.258 176.693 176.300 0.224 0.000 1.070 315 M CA 0.282 55.783 55.300 0.335 0.000 1.143 315 M CB 0.161 32.947 32.600 0.309 0.000 1.498 315 M HN 0.181 nan 8.290 nan 0.000 0.445 316 E N 1.847 122.161 120.200 0.189 0.000 2.529 316 E HA 0.024 4.374 4.350 0.000 0.000 0.259 316 E C -0.667 176.020 176.600 0.145 0.000 0.966 316 E CA 0.354 56.836 56.400 0.137 0.000 0.937 316 E CB -0.010 29.749 29.700 0.099 0.000 0.923 316 E HN 0.287 nan 8.360 nan 0.000 0.468 317 I N 4.212 124.871 120.570 0.149 0.000 2.471 317 I HA 0.098 4.268 4.170 0.000 0.000 0.286 317 I C 0.392 176.593 176.117 0.141 0.000 1.079 317 I CA -0.091 61.308 61.300 0.164 0.000 1.398 317 I CB -0.003 38.129 38.000 0.221 0.000 1.403 317 I HN 0.435 nan 8.210 nan 0.000 0.530 318 I N 9.236 129.874 120.570 0.113 0.000 2.306 318 I HA 0.195 4.365 4.170 0.000 0.000 0.288 318 I C -1.202 174.943 176.117 0.047 0.000 1.036 318 I CA -1.453 59.894 61.300 0.079 0.000 1.221 318 I CB 1.484 39.521 38.000 0.060 0.000 1.385 318 I HN 0.370 nan 8.210 nan 0.000 0.472 319 P HA -0.182 nan 4.420 nan 0.000 0.218 319 P C 0.363 177.616 177.300 -0.077 0.000 1.149 319 P CA 0.986 64.055 63.100 -0.052 0.000 0.817 319 P CB 0.000 31.709 31.700 0.015 0.000 0.785 320 N N -0.430 118.247 118.700 -0.039 0.000 2.688 320 N HA -0.092 4.648 4.740 0.000 0.000 0.258 320 N C -2.222 173.237 175.510 -0.086 0.000 1.016 320 N CA 0.151 53.169 53.050 -0.054 0.000 0.747 320 N CB -1.086 37.368 38.487 -0.054 0.000 0.895 320 N HN 0.231 nan 8.380 nan 0.000 0.543 321 P HA 0.154 nan 4.420 nan 0.000 0.271 321 P C -0.394 176.867 177.300 -0.065 0.000 1.216 321 P CA 0.382 63.438 63.100 -0.074 0.000 0.776 321 P CB 0.930 32.603 31.700 -0.044 0.000 0.881 322 K N 1.553 121.904 120.400 -0.081 0.000 2.477 322 K HA 0.306 4.626 4.320 0.000 0.000 0.255 322 K C -0.922 175.630 176.600 -0.079 0.000 0.952 322 K CA -0.694 55.557 56.287 -0.060 0.000 0.826 322 K CB 2.467 34.939 32.500 -0.046 0.000 1.331 322 K HN 0.436 nan 8.250 nan 0.000 0.437 323 E N 2.136 122.304 120.200 -0.055 0.000 2.133 323 E HA 0.327 4.677 4.350 0.000 0.000 0.274 323 E C -1.430 175.153 176.600 -0.029 0.000 0.930 323 E CA -0.722 55.638 56.400 -0.067 0.000 0.770 323 E CB 1.353 31.025 29.700 -0.046 0.000 1.104 323 E HN 0.170 nan 8.360 nan 0.000 0.403 324 V N 4.598 124.484 119.914 -0.046 0.000 2.483 324 V HA 0.179 4.299 4.120 0.000 0.000 0.297 324 V C -0.478 175.690 176.094 0.124 0.000 1.027 324 V CA -0.925 61.425 62.300 0.083 0.000 0.855 324 V CB 1.693 33.655 31.823 0.232 0.000 0.995 324 V HN 0.882 nan 8.190 nan 0.000 0.424 325 D N 3.867 124.356 120.400 0.149 0.000 2.751 325 D HA -0.216 4.424 4.640 0.000 0.000 0.233 325 D C 1.367 177.721 176.300 0.091 0.000 1.149 325 D CA 1.699 55.790 54.000 0.152 0.000 0.682 325 D CB -1.189 39.768 40.800 0.262 0.000 1.068 325 D HN 1.526 nan 8.370 nan 0.000 0.429 326 G N -2.254 106.564 108.800 0.029 0.000 2.205 326 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 326 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 326 G C 0.372 175.232 174.900 -0.066 0.000 0.980 326 G CA 0.294 45.390 45.100 -0.007 0.000 0.632 326 G HN 0.669 nan 8.290 nan 0.000 0.533 327 V N 1.313 121.146 119.914 -0.134 0.000 2.383 327 V HA 0.415 4.535 4.120 0.000 0.000 0.275 327 V C 0.572 176.458 176.094 -0.347 0.000 1.036 327 V CA -0.605 61.502 62.300 -0.322 0.000 0.889 327 V CB 1.517 32.938 31.823 -0.671 0.000 0.985 327 V HN 0.287 nan 8.190 nan 0.000 0.459 328 K N 4.125 124.366 120.400 -0.264 0.000 2.310 328 K HA 0.484 4.804 4.320 0.000 0.000 0.290 328 K C -0.277 176.162 176.600 -0.267 0.000 1.077 328 K CA -0.237 55.925 56.287 -0.209 0.000 0.922 328 K CB 1.296 33.721 32.500 -0.123 0.000 1.057 328 K HN 0.683 nan 8.250 nan 0.000 0.479 329 V N 1.285 121.035 119.914 -0.274 0.000 2.881 329 V HA 0.585 4.705 4.120 0.000 0.000 0.316 329 V C -0.464 175.521 176.094 -0.181 0.000 1.070 329 V CA -1.184 60.950 62.300 -0.277 0.000 0.976 329 V CB 1.321 32.952 31.823 -0.320 0.000 1.038 329 V HN 0.539 nan 8.190 nan 0.000 0.446 330 L N 2.451 123.573 121.223 -0.170 0.000 2.325 330 L HA 0.593 4.933 4.340 0.000 0.000 0.278 330 L C -0.074 176.620 176.870 -0.293 0.000 1.023 330 L CA -0.376 54.355 54.840 -0.183 0.000 0.811 330 L CB 1.801 43.769 42.059 -0.151 0.000 1.249 330 L HN 0.739 nan 8.230 nan 0.000 0.431 331 Q N 4.323 123.891 119.800 -0.386 0.000 2.907 331 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 331 Q C -1.120 174.630 176.000 -0.417 0.000 0.997 331 Q CA -0.324 54.974 55.803 -0.843 0.000 0.797 331 Q CB 1.241 29.503 28.738 -0.793 0.000 1.228 331 Q HN 0.536 nan 8.270 nan 0.000 0.466 332 L N 2.853 124.043 121.223 -0.054 0.000 2.534 332 L HA 0.070 4.410 4.340 0.000 0.000 0.271 332 L C 0.660 177.752 176.870 0.369 0.000 1.178 332 L CA 0.707 55.629 54.840 0.137 0.000 0.907 332 L CB -0.228 41.904 42.059 0.122 0.000 1.164 332 L HN 0.549 nan 8.230 nan 0.000 0.482 333 E N 2.124 122.460 120.200 0.227 0.000 2.445 333 E HA 0.788 5.138 4.350 0.000 0.000 0.273 333 E C -0.977 175.717 176.600 0.158 0.000 0.961 333 E CA -0.983 55.552 56.400 0.225 0.000 0.807 333 E CB 2.157 31.956 29.700 0.164 0.000 1.362 333 E HN 0.443 nan 8.360 nan 0.000 0.453 334 T N -2.392 112.242 114.554 0.134 0.000 2.901 334 T HA 0.780 5.130 4.350 0.000 0.000 0.293 334 T C -0.689 174.080 174.700 0.114 0.000 1.084 334 T CA -0.805 61.383 62.100 0.146 0.000 1.008 334 T CB 1.527 70.517 68.868 0.203 0.000 1.170 334 T HN 0.755 nan 8.240 nan 0.000 0.509 335 A N 0.499 123.435 122.820 0.192 0.000 2.305 335 A HA 0.810 5.131 4.320 0.000 0.000 0.322 335 A C 1.488 179.348 177.584 0.460 0.000 1.187 335 A CA -0.364 51.864 52.037 0.318 0.000 0.825 335 A CB 0.535 19.727 19.000 0.320 0.000 1.164 335 A HN 1.449 nan 8.150 nan 0.000 0.498 336 A N 2.440 125.623 122.820 0.605 0.000 1.908 336 A HA 0.049 4.369 4.320 0.000 0.000 0.218 336 A C 2.114 180.024 177.584 0.544 0.000 1.181 336 A CA 2.317 54.648 52.037 0.491 0.000 0.627 336 A CB -1.061 18.032 19.000 0.156 0.000 0.818 336 A HN 1.433 nan 8.150 nan 0.000 0.445 337 G N -0.793 108.227 108.800 0.366 0.000 2.443 337 G HA2 0.066 4.026 3.960 0.000 0.000 0.219 337 G HA3 0.066 4.026 3.960 0.000 0.000 0.219 337 G C 1.565 176.588 174.900 0.206 0.000 1.131 337 G CA 1.153 46.443 45.100 0.315 0.000 0.775 337 G HN 0.816 nan 8.290 nan 0.000 0.547 338 A N 0.860 123.822 122.820 0.238 0.000 2.121 338 A HA 0.412 4.732 4.320 0.000 0.000 0.218 338 A C 2.592 180.287 177.584 0.186 0.000 1.154 338 A CA 1.646 53.788 52.037 0.174 0.000 0.679 338 A CB -0.366 18.758 19.000 0.208 0.000 0.795 338 A HN 0.655 nan 8.150 nan 0.000 0.458 339 A N -0.307 122.686 122.820 0.289 0.000 2.168 339 A HA 0.050 4.370 4.320 0.000 0.000 0.215 339 A C 1.895 179.549 177.584 0.117 0.000 1.152 339 A CA 0.931 53.202 52.037 0.389 0.000 0.716 339 A CB -0.601 18.639 19.000 0.400 0.000 0.794 339 A HN 0.594 nan 8.150 nan 0.000 0.465 340 I N -0.453 119.880 120.570 -0.395 0.000 2.335 340 I HA -0.285 3.885 4.170 0.000 0.000 0.251 340 I C 2.474 178.428 176.117 -0.271 0.000 1.129 340 I CA 1.679 62.510 61.300 -0.782 0.000 1.402 340 I CB -0.119 37.388 38.000 -0.823 0.000 1.069 340 I HN 0.458 nan 8.210 nan 0.000 0.424 341 R N 0.231 120.547 120.500 -0.307 0.000 2.200 341 R HA -0.192 4.148 4.340 0.000 0.000 0.234 341 R C 1.556 177.592 176.300 -0.441 0.000 1.127 341 R CA 1.701 57.542 56.100 -0.431 0.000 0.989 341 R CB -0.263 29.627 30.300 -0.684 0.000 0.869 341 R HN 0.340 nan 8.270 nan 0.000 0.459 342 F N -1.110 118.866 119.950 0.043 0.000 2.754 342 F HA 0.252 4.779 4.527 0.000 0.000 0.297 342 F C 0.235 175.955 175.800 -0.134 0.000 1.122 342 F CA -0.186 57.783 58.000 -0.051 0.000 1.400 342 F CB 0.160 39.086 39.000 -0.124 0.000 1.117 342 F HN -0.174 nan 8.300 nan 0.000 0.587 343 F N 0.286 120.269 119.950 0.055 0.000 2.403 343 F HA 0.320 4.847 4.527 0.000 0.000 0.326 343 F C 0.424 176.258 175.800 0.055 0.000 1.081 343 F CA -1.144 56.901 58.000 0.074 0.000 1.041 343 F CB 0.540 39.622 39.000 0.136 0.000 1.234 343 F HN -0.297 nan 8.300 nan 0.000 0.503 344 D N 1.020 121.560 120.400 0.234 0.000 2.255 344 D HA 0.096 4.736 4.640 0.000 0.000 0.249 344 D C 0.139 176.540 176.300 0.169 0.000 1.078 344 D CA 0.162 54.251 54.000 0.149 0.000 0.896 344 D CB 0.691 41.552 40.800 0.101 0.000 1.194 344 D HN 0.495 nan 8.370 nan 0.000 0.429 345 N N 0.302 119.073 118.700 0.118 0.000 2.727 345 N HA -0.225 4.515 4.740 0.000 0.000 0.249 345 N C -1.101 174.493 175.510 0.141 0.000 1.048 345 N CA 0.685 53.801 53.050 0.110 0.000 0.714 345 N CB -0.752 37.793 38.487 0.098 0.000 0.959 345 N HN 0.494 nan 8.380 nan 0.000 0.544 346 A N 0.302 123.207 122.820 0.141 0.000 2.351 346 A HA 0.645 4.965 4.320 0.000 0.000 0.257 346 A C 0.792 178.442 177.584 0.109 0.000 1.087 346 A CA 0.089 52.218 52.037 0.154 0.000 0.798 346 A CB 0.388 19.448 19.000 0.100 0.000 1.033 346 A HN 0.673 nan 8.150 nan 0.000 0.488 347 I N -1.995 118.649 120.570 0.124 0.000 3.191 347 I HA 0.862 5.032 4.170 0.000 0.000 0.313 347 I C 0.134 176.301 176.117 0.083 0.000 1.193 347 I CA -1.069 60.278 61.300 0.079 0.000 0.968 347 I CB 2.059 40.094 38.000 0.059 0.000 1.262 347 I HN 0.682 nan 8.210 nan 0.000 0.456 348 G N 0.921 109.746 108.800 0.041 0.000 2.471 348 G HA2 0.623 4.583 3.960 0.000 0.000 0.332 348 G HA3 0.623 4.583 3.960 0.000 0.000 0.332 348 G C -1.524 173.368 174.900 -0.013 0.000 1.176 348 G CA -0.850 44.272 45.100 0.037 0.000 0.949 348 G HN 0.658 nan 8.290 nan 0.000 0.488 349 V N 1.052 120.957 119.914 -0.015 0.000 2.540 349 V HA 0.501 4.621 4.120 0.000 0.000 0.302 349 V C -0.897 175.185 176.094 -0.021 0.000 1.035 349 V CA -1.235 61.038 62.300 -0.046 0.000 0.873 349 V CB 1.756 33.535 31.823 -0.072 0.000 0.992 349 V HN 0.672 nan 8.190 nan 0.000 0.428 350 N N 5.119 123.806 118.700 -0.021 0.000 2.406 350 N HA 0.387 5.127 4.740 0.000 0.000 0.251 350 N C -0.551 174.954 175.510 -0.008 0.000 1.069 350 N CA 0.057 53.088 53.050 -0.031 0.000 0.947 350 N CB 1.296 39.766 38.487 -0.029 0.000 1.111 350 N HN 0.722 nan 8.380 nan 0.000 0.497 351 V N 2.171 122.044 119.914 -0.067 0.000 2.919 351 V HA 0.775 4.895 4.120 0.000 0.000 0.316 351 V C -2.507 173.513 176.094 -0.123 0.000 1.077 351 V CA -2.448 59.772 62.300 -0.132 0.000 0.977 351 V CB 1.548 33.274 31.823 -0.161 0.000 1.039 351 V HN 0.399 nan 8.190 nan 0.000 0.441 352 P HA 0.291 nan 4.420 nan 0.000 0.269 352 P C 0.310 177.593 177.300 -0.028 0.000 1.215 352 P CA -0.204 62.851 63.100 -0.074 0.000 0.780 352 P CB 0.477 32.124 31.700 -0.090 0.000 0.898 353 R N 1.443 121.959 120.500 0.028 0.000 2.285 353 R HA -0.091 4.249 4.340 0.000 0.000 0.213 353 R C 1.561 177.945 176.300 0.141 0.000 1.068 353 R CA 1.330 57.499 56.100 0.114 0.000 1.004 353 R CB -0.354 30.040 30.300 0.157 0.000 0.873 353 R HN 0.571 nan 8.270 nan 0.000 0.467 354 S N -0.104 115.643 115.700 0.080 0.000 2.469 354 S HA -0.098 4.372 4.470 0.000 0.000 0.238 354 S C 1.524 176.169 174.600 0.075 0.000 0.998 354 S CA 0.619 58.870 58.200 0.085 0.000 0.957 354 S CB -0.142 63.097 63.200 0.064 0.000 0.764 354 S HN 0.382 nan 8.310 nan 0.000 0.514 355 R N -0.178 120.366 120.500 0.072 0.000 2.313 355 R HA 0.264 4.604 4.340 0.000 0.000 0.199 355 R C -0.483 175.916 176.300 0.164 0.000 0.958 355 R CA 0.149 56.303 56.100 0.089 0.000 1.047 355 R CB -0.050 30.284 30.300 0.056 0.000 0.955 355 R HN 0.478 nan 8.270 nan 0.000 0.481 356 F N 0.998 120.950 119.950 0.005 0.000 2.453 356 F HA 0.315 4.842 4.527 0.000 0.000 0.358 356 F C -0.532 175.288 175.800 0.033 0.000 1.129 356 F CA -0.773 57.238 58.000 0.018 0.000 1.200 356 F CB 0.483 39.495 39.000 0.021 0.000 1.431 356 F HN -0.194 nan 8.300 nan 0.000 0.503 357 L N 6.559 127.574 121.223 -0.346 0.000 3.083 357 L HA 0.319 4.659 4.340 0.000 0.000 0.286 357 L C -2.346 174.294 176.870 -0.383 0.000 1.307 357 L CA -1.492 53.149 54.840 -0.332 0.000 0.897 357 L CB 0.306 42.260 42.059 -0.176 0.000 1.306 357 L HN 0.258 nan 8.230 nan 0.000 0.569 358 P HA 0.057 nan 4.420 nan 0.000 0.274 358 P C -0.116 176.984 177.300 -0.333 0.000 1.237 358 P CA -0.052 62.800 63.100 -0.414 0.000 0.793 358 P CB 1.930 33.391 31.700 -0.398 0.000 0.977 359 V N 4.271 123.990 119.914 -0.324 0.000 2.299 359 V HA 0.075 4.196 4.120 0.000 0.000 0.255 359 V C 1.415 177.379 176.094 -0.216 0.000 1.100 359 V CA 0.128 62.270 62.300 -0.263 0.000 0.938 359 V CB 0.145 31.784 31.823 -0.307 0.000 1.139 359 V HN 0.510 nan 8.190 nan 0.000 0.490 360 K N 2.744 123.043 120.400 -0.167 0.000 2.202 360 K HA 0.387 4.707 4.320 0.000 0.000 0.201 360 K C 0.745 177.284 176.600 -0.102 0.000 1.051 360 K CA 0.873 57.090 56.287 -0.115 0.000 0.977 360 K CB 0.479 32.934 32.500 -0.075 0.000 0.792 360 K HN 0.635 nan 8.250 nan 0.000 0.469 361 A N 0.148 122.899 122.820 -0.114 0.000 2.435 361 A HA 0.417 4.737 4.320 0.000 0.000 0.296 361 A C 0.988 178.458 177.584 -0.189 0.000 1.147 361 A CA 0.021 51.990 52.037 -0.113 0.000 0.775 361 A CB 1.066 20.021 19.000 -0.076 0.000 1.340 361 A HN 0.091 nan 8.150 nan 0.000 0.427 362 S N 0.013 115.569 115.700 -0.240 0.000 2.419 362 S HA -0.176 4.294 4.470 0.000 0.000 0.233 362 S C 1.810 176.045 174.600 -0.609 0.000 1.016 362 S CA 1.918 59.784 58.200 -0.557 0.000 0.974 362 S CB -0.830 62.001 63.200 -0.614 0.000 0.786 362 S HN 1.594 nan 8.310 nan 0.000 0.492 363 S N 2.234 117.769 115.700 -0.276 0.000 2.399 363 S HA -0.157 4.313 4.470 0.000 0.000 0.231 363 S C 1.447 175.957 174.600 -0.150 0.000 1.022 363 S CA 1.148 59.249 58.200 -0.165 0.000 0.983 363 S CB -0.647 62.499 63.200 -0.091 0.000 0.803 363 S HN 0.512 nan 8.310 nan 0.000 0.480 364 D N 1.365 121.673 120.400 -0.154 0.000 2.149 364 D HA 0.004 4.644 4.640 0.000 0.000 0.201 364 D C 1.908 178.142 176.300 -0.110 0.000 0.972 364 D CA 0.795 54.724 54.000 -0.120 0.000 0.835 364 D CB -0.369 40.351 40.800 -0.133 0.000 0.966 364 D HN 0.378 nan 8.370 nan 0.000 0.476 365 L N 1.271 122.390 121.223 -0.174 0.000 2.017 365 L HA -0.089 4.251 4.340 0.000 0.000 0.208 365 L C 2.216 179.035 176.870 -0.084 0.000 1.073 365 L CA 1.310 56.076 54.840 -0.122 0.000 0.745 365 L CB -0.799 41.111 42.059 -0.249 0.000 0.894 365 L HN 0.007 nan 8.230 nan 0.000 0.432 366 L N -1.163 119.981 121.223 -0.132 0.000 2.013 366 L HA -0.284 4.056 4.340 0.000 0.000 0.212 366 L C 2.497 179.355 176.870 -0.020 0.000 1.073 366 L CA 1.800 56.656 54.840 0.026 0.000 0.753 366 L CB -0.240 41.816 42.059 -0.007 0.000 0.890 366 L HN 0.366 nan 8.230 nan 0.000 0.432 367 L N -0.707 120.507 121.223 -0.016 0.000 2.046 367 L HA -0.207 4.133 4.340 0.000 0.000 0.208 367 L C 2.538 179.503 176.870 0.157 0.000 1.077 367 L CA 1.526 56.403 54.840 0.062 0.000 0.747 367 L CB -0.670 41.431 42.059 0.071 0.000 0.896 367 L HN 0.370 nan 8.230 nan 0.000 0.432 368 V N -3.809 116.124 119.914 0.032 0.000 2.871 368 V HA -0.143 3.977 4.120 0.000 0.000 0.256 368 V C 1.895 177.957 176.094 -0.054 0.000 1.082 368 V CA 0.967 63.202 62.300 -0.110 0.000 1.105 368 V CB -0.568 31.141 31.823 -0.191 0.000 0.713 368 V HN 0.469 nan 8.190 nan 0.000 0.473 369 Q N 1.823 121.615 119.800 -0.013 0.000 2.451 369 Q HA 0.117 4.457 4.340 0.000 0.000 0.206 369 Q C 1.316 177.319 176.000 0.004 0.000 0.947 369 Q CA 0.768 56.561 55.803 -0.017 0.000 0.937 369 Q CB 0.160 28.906 28.738 0.013 0.000 1.025 369 Q HN 0.895 nan 8.270 nan 0.000 0.511 370 S N 0.498 116.226 115.700 0.046 0.000 2.713 370 S HA 0.076 4.546 4.470 0.000 0.000 0.277 370 S C 0.594 175.210 174.600 0.027 0.000 1.168 370 S CA -0.458 57.747 58.200 0.009 0.000 0.994 370 S CB 0.986 64.175 63.200 -0.018 0.000 1.054 370 S HN 0.172 nan 8.310 nan 0.000 0.555 371 D N 0.001 120.383 120.400 -0.030 0.000 2.378 371 D HA -0.027 4.613 4.640 0.000 0.000 0.227 371 D C 1.440 177.669 176.300 -0.118 0.000 1.012 371 D CA 0.270 54.239 54.000 -0.052 0.000 0.905 371 D CB -0.695 40.075 40.800 -0.049 0.000 0.895 371 D HN 0.512 nan 8.370 nan 0.000 0.532 372 L N -1.149 119.969 121.223 -0.174 0.000 2.261 372 L HA -0.098 4.242 4.340 0.000 0.000 0.216 372 L C 0.242 176.662 176.870 -0.750 0.000 1.114 372 L CA 0.943 55.517 54.840 -0.444 0.000 0.777 372 L CB -0.363 41.375 42.059 -0.535 0.000 0.910 372 L HN 0.032 nan 8.230 nan 0.000 0.440 373 Y N -1.684 118.574 120.300 -0.070 0.000 2.485 373 Y HA 0.380 4.930 4.550 0.000 0.000 0.345 373 Y C 0.334 176.180 175.900 -0.090 0.000 0.998 373 Y CA -1.046 57.003 58.100 -0.086 0.000 1.059 373 Y CB 1.579 39.985 38.460 -0.091 0.000 1.234 373 Y HN -0.335 nan 8.280 nan 0.000 0.461 374 T N 3.477 118.052 114.554 0.035 0.000 2.895 374 T HA 0.558 4.908 4.350 0.000 0.000 0.283 374 T C -1.535 173.137 174.700 -0.048 0.000 1.014 374 T CA -0.516 61.569 62.100 -0.024 0.000 1.037 374 T CB 1.081 69.915 68.868 -0.056 0.000 1.006 374 T HN 0.348 nan 8.240 nan 0.000 0.468 375 L N 3.846 125.049 121.223 -0.034 0.000 2.406 375 L HA 0.667 5.007 4.340 0.000 0.000 0.272 375 L C -1.354 175.518 176.870 0.004 0.000 0.980 375 L CA -0.558 54.264 54.840 -0.031 0.000 0.831 375 L CB 1.626 43.672 42.059 -0.023 0.000 1.253 375 L HN 0.449 nan 8.230 nan 0.000 0.406 376 V N 4.653 124.592 119.914 0.042 0.000 2.349 376 V HA 0.388 4.508 4.120 0.000 0.000 0.284 376 V C -0.697 175.464 176.094 0.112 0.000 1.014 376 V CA -0.730 61.619 62.300 0.081 0.000 0.826 376 V CB 1.188 33.081 31.823 0.115 0.000 1.009 376 V HN 0.820 nan 8.190 nan 0.000 0.431 377 D N 4.427 124.870 120.400 0.072 0.000 2.689 377 D HA -0.201 4.439 4.640 0.000 0.000 0.237 377 D C 1.349 177.703 176.300 0.090 0.000 1.148 377 D CA 1.700 55.741 54.000 0.068 0.000 0.656 377 D CB -1.086 39.749 40.800 0.059 0.000 1.050 377 D HN 1.366 nan 8.370 nan 0.000 0.426 378 G N -0.528 108.323 108.800 0.085 0.000 2.225 378 G HA2 -0.353 3.607 3.960 0.000 0.000 0.254 378 G HA3 -0.353 3.607 3.960 0.000 0.000 0.254 378 G C 0.108 175.102 174.900 0.157 0.000 0.988 378 G CA 0.132 45.287 45.100 0.091 0.000 0.625 378 G HN 0.480 nan 8.290 nan 0.000 0.527 379 F N 2.893 122.843 119.950 0.000 0.000 2.421 379 F HA 0.604 5.131 4.527 0.000 0.000 0.358 379 F C 0.391 176.197 175.800 0.009 0.000 1.115 379 F CA -1.554 56.449 58.000 0.005 0.000 1.160 379 F CB 1.211 40.217 39.000 0.009 0.000 1.123 379 F HN 0.052 nan 8.300 nan 0.000 0.508 380 V N 6.257 126.031 119.914 -0.234 0.000 2.406 380 V HA 0.426 4.546 4.120 0.000 0.000 0.272 380 V C 0.199 175.928 176.094 -0.608 0.000 1.043 380 V CA -0.235 61.870 62.300 -0.325 0.000 0.915 380 V CB 0.932 32.657 31.823 -0.163 0.000 0.988 380 V HN 0.909 nan 8.190 nan 0.000 0.466 381 T N 2.197 116.476 114.554 -0.459 0.000 2.907 381 T HA 0.691 5.041 4.350 0.000 0.000 0.290 381 T C -0.357 174.330 174.700 -0.023 0.000 1.066 381 T CA -1.056 60.860 62.100 -0.307 0.000 1.012 381 T CB 1.796 70.448 68.868 -0.360 0.000 1.184 381 T HN 0.460 nan 8.240 nan 0.000 0.522 382 R N 1.612 122.112 120.500 0.000 0.000 2.491 382 R HA 0.259 4.599 4.340 0.000 0.000 0.283 382 R C 0.128 176.362 176.300 -0.110 0.000 1.072 382 R CA -0.311 55.757 56.100 -0.054 0.000 1.048 382 R CB -0.100 30.166 30.300 -0.057 0.000 0.983 382 R HN 0.714 nan 8.270 nan 0.000 0.450 383 N N 2.891 121.485 118.700 -0.177 0.000 2.468 383 N HA -0.067 4.674 4.740 0.000 0.000 0.265 383 N C 0.333 175.784 175.510 -0.099 0.000 1.199 383 N CA 0.317 53.292 53.050 -0.125 0.000 0.928 383 N CB 0.780 39.180 38.487 -0.146 0.000 1.059 383 N HN 0.733 nan 8.380 nan 0.000 0.467 384 K N 2.985 123.346 120.400 -0.064 0.000 2.211 384 K HA -0.141 4.179 4.320 0.000 0.000 0.204 384 K C 1.338 177.909 176.600 -0.047 0.000 1.047 384 K CA 1.506 57.766 56.287 -0.046 0.000 0.935 384 K CB -0.149 32.336 32.500 -0.026 0.000 0.728 384 K HN 0.407 nan 8.250 nan 0.000 0.452 385 A N 1.587 124.374 122.820 -0.054 0.000 2.067 385 A HA -0.056 4.264 4.320 0.000 0.000 0.219 385 A C 1.367 178.916 177.584 -0.060 0.000 1.158 385 A CA 0.549 52.557 52.037 -0.049 0.000 0.661 385 A CB -0.255 18.717 19.000 -0.047 0.000 0.801 385 A HN 0.254 nan 8.150 nan 0.000 0.452 386 R N 1.208 121.658 120.500 -0.084 0.000 2.408 386 R HA 0.263 4.603 4.340 0.000 0.000 0.308 386 R C 0.793 177.046 176.300 -0.078 0.000 1.210 386 R CA 0.769 56.811 56.100 -0.097 0.000 1.115 386 R CB -0.338 29.867 30.300 -0.158 0.000 1.127 386 R HN 0.303 nan 8.270 nan 0.000 0.523 387 T N -0.356 114.165 114.554 -0.054 0.000 3.100 387 T HA 0.071 4.422 4.350 0.000 0.000 0.253 387 T C 0.664 175.344 174.700 -0.034 0.000 1.118 387 T CA -0.213 61.864 62.100 -0.038 0.000 1.058 387 T CB -0.193 68.659 68.868 -0.026 0.000 0.953 387 T HN 0.283 nan 8.240 nan 0.000 0.515 388 N N 3.213 121.888 118.700 -0.040 0.000 2.406 388 N HA 0.221 4.961 4.740 0.000 0.000 0.251 388 N C -1.647 173.841 175.510 -0.038 0.000 1.069 388 N CA -2.465 50.566 53.050 -0.032 0.000 0.947 388 N CB 1.708 40.177 38.487 -0.029 0.000 1.111 388 N HN 0.056 nan 8.380 nan 0.000 0.497 389 P HA 0.008 nan 4.420 nan 0.000 0.241 389 P C -0.262 177.037 177.300 -0.003 0.000 1.191 389 P CA 0.161 63.250 63.100 -0.018 0.000 0.771 389 P CB 0.271 31.969 31.700 -0.003 0.000 0.929 390 S N 1.248 116.948 115.700 -0.000 0.000 2.562 390 S HA 0.134 4.604 4.470 0.000 0.000 0.281 390 S C 0.530 175.130 174.600 0.000 0.000 1.333 390 S CA -0.064 58.144 58.200 0.013 0.000 1.052 390 S CB -0.067 63.139 63.200 0.011 0.000 0.884 390 S HN 0.108 nan 8.310 nan 0.000 0.506 391 N N 3.001 121.713 118.700 0.020 0.000 2.487 391 N HA 0.419 5.159 4.740 0.000 0.000 0.292 391 N C -2.450 173.062 175.510 0.004 0.000 1.108 391 N CA -1.599 51.455 53.050 0.008 0.000 0.956 391 N CB 0.354 38.867 38.487 0.044 0.000 1.176 391 N HN 0.345 nan 8.380 nan 0.000 0.484 392 P HA -0.004 nan 4.420 nan 0.000 0.268 392 P C -0.234 177.063 177.300 -0.004 0.000 1.205 392 P CA -0.126 62.968 63.100 -0.011 0.000 0.771 392 P CB 0.497 32.183 31.700 -0.023 0.000 0.858 393 S N 2.579 118.279 115.700 -0.000 0.000 2.516 393 S HA 0.251 4.722 4.470 0.000 0.000 0.282 393 S C -0.048 174.547 174.600 -0.010 0.000 1.286 393 S CA -0.458 57.742 58.200 0.000 0.000 1.066 393 S CB -0.831 62.372 63.200 0.005 0.000 0.884 393 S HN 0.259 nan 8.310 nan 0.000 0.491 394 I N 4.178 124.737 120.570 -0.018 0.000 2.447 394 I HA 0.402 4.573 4.170 0.000 0.000 0.287 394 I C -0.220 175.878 176.117 -0.033 0.000 1.023 394 I CA -0.408 60.873 61.300 -0.032 0.000 1.083 394 I CB 1.920 39.889 38.000 -0.052 0.000 1.245 394 I HN 0.651 nan 8.210 nan 0.000 0.434 395 E N 7.785 127.967 120.200 -0.031 0.000 2.216 395 E HA 0.607 4.957 4.350 0.000 0.000 0.260 395 E C -1.803 174.765 176.600 -0.053 0.000 0.880 395 E CA -0.550 55.833 56.400 -0.028 0.000 0.765 395 E CB 1.586 31.281 29.700 -0.007 0.000 1.174 395 E HN 0.519 nan 8.360 nan 0.000 0.417 396 L N 3.158 124.342 121.223 -0.066 0.000 2.346 396 L HA 0.628 4.968 4.340 0.000 0.000 0.274 396 L C 0.854 177.749 176.870 0.042 0.000 1.007 396 L CA -1.076 53.681 54.840 -0.138 0.000 0.818 396 L CB 1.877 43.755 42.059 -0.302 0.000 1.284 396 L HN 0.636 nan 8.230 nan 0.000 0.424 397 G N 1.042 109.928 108.800 0.143 0.000 2.653 397 G HA2 0.240 4.200 3.960 0.000 0.000 0.265 397 G HA3 0.240 4.200 3.960 0.000 0.000 0.265 397 G C -1.538 173.506 174.900 0.241 0.000 1.237 397 G CA -0.763 44.448 45.100 0.185 0.000 0.946 397 G HN 0.528 nan 8.290 nan 0.000 0.522 398 P HA -0.081 nan 4.420 nan 0.000 0.221 398 P C 0.967 178.317 177.300 0.084 0.000 1.145 398 P CA 1.009 64.172 63.100 0.106 0.000 0.795 398 P CB 0.273 32.010 31.700 0.062 0.000 0.775 399 E N -0.660 119.569 120.200 0.049 0.000 2.273 399 E HA -0.137 4.213 4.350 0.000 0.000 0.198 399 E C 1.133 177.550 176.600 -0.305 0.000 1.002 399 E CA 1.135 57.428 56.400 -0.178 0.000 0.828 399 E CB -0.879 28.596 29.700 -0.374 0.000 0.747 399 E HN 0.423 nan 8.360 nan 0.000 0.491 400 F N -0.232 119.721 119.950 0.004 0.000 2.664 400 F HA 0.206 4.733 4.527 0.000 0.000 0.303 400 F C 1.900 177.771 175.800 0.118 0.000 1.092 400 F CA -0.235 57.830 58.000 0.109 0.000 1.305 400 F CB 0.318 39.449 39.000 0.218 0.000 1.054 400 F HN -0.139 nan 8.300 nan 0.000 0.565 401 K N 1.771 122.281 120.400 0.184 0.000 2.025 401 K HA -0.118 4.202 4.320 0.000 0.000 0.207 401 K C 0.672 177.322 176.600 0.082 0.000 1.049 401 K CA 1.026 57.380 56.287 0.112 0.000 0.933 401 K CB -0.058 32.484 32.500 0.070 0.000 0.714 401 K HN 0.180 nan 8.250 nan 0.000 0.438 402 K N 0.813 121.263 120.400 0.082 0.000 2.218 402 K HA 0.067 4.387 4.320 0.000 0.000 0.276 402 K C 1.302 177.981 176.600 0.131 0.000 1.022 402 K CA -0.420 55.912 56.287 0.075 0.000 0.946 402 K CB 1.483 34.016 32.500 0.056 0.000 1.000 402 K HN -0.211 nan 8.250 nan 0.000 0.468 403 V N 3.558 123.541 119.914 0.115 0.000 2.278 403 V HA -0.350 3.770 4.120 0.000 0.000 0.251 403 V C 2.120 178.354 176.094 0.233 0.000 1.062 403 V CA 2.425 64.840 62.300 0.191 0.000 1.038 403 V CB -0.802 31.100 31.823 0.132 0.000 0.646 403 V HN 0.999 nan 8.190 nan 0.000 0.447 404 A N 0.667 123.571 122.820 0.140 0.000 1.883 404 A HA -0.277 4.043 4.320 0.000 0.000 0.217 404 A C 2.526 180.166 177.584 0.092 0.000 1.186 404 A CA 3.002 55.105 52.037 0.111 0.000 0.624 404 A CB -1.103 17.942 19.000 0.075 0.000 0.822 404 A HN 0.675 nan 8.150 nan 0.000 0.444 405 T N -3.377 111.214 114.554 0.063 0.000 2.857 405 T HA -0.124 4.226 4.350 0.000 0.000 0.266 405 T C 1.726 176.367 174.700 -0.099 0.000 1.048 405 T CA 1.375 63.443 62.100 -0.054 0.000 1.139 405 T CB -0.568 68.228 68.868 -0.119 0.000 0.874 405 T HN 0.376 nan 8.240 nan 0.000 0.455 406 F N 2.602 122.533 119.950 -0.030 0.000 2.043 406 F HA -0.052 4.475 4.527 0.000 0.000 0.297 406 F C 1.979 177.909 175.800 0.216 0.000 1.121 406 F CA 1.292 59.393 58.000 0.168 0.000 1.199 406 F CB -0.695 38.449 39.000 0.241 0.000 0.968 406 F HN 0.092 nan 8.300 nan 0.000 0.478 407 L N 0.289 121.523 121.223 0.018 0.000 2.012 407 L HA -0.287 4.053 4.340 0.000 0.000 0.210 407 L C 2.853 179.699 176.870 -0.041 0.000 1.073 407 L CA 1.858 56.668 54.840 -0.050 0.000 0.748 407 L CB -1.233 40.893 42.059 0.113 0.000 0.891 407 L HN 0.427 nan 8.230 nan 0.000 0.431 408 S N -0.145 115.552 115.700 -0.005 0.000 2.399 408 S HA -0.205 4.265 4.470 0.000 0.000 0.231 408 S C 2.002 176.639 174.600 0.062 0.000 1.022 408 S CA 0.965 59.212 58.200 0.079 0.000 0.983 408 S CB -0.386 62.903 63.200 0.148 0.000 0.803 408 S HN 0.401 nan 8.310 nan 0.000 0.480 409 R N -0.395 119.937 120.500 -0.280 0.000 2.299 409 R HA 0.273 4.613 4.340 0.000 0.000 0.197 409 R C -0.686 175.399 176.300 -0.358 0.000 0.971 409 R CA 0.238 56.026 56.100 -0.519 0.000 1.030 409 R CB -0.003 29.608 30.300 -1.148 0.000 0.932 409 R HN 0.417 nan 8.270 nan 0.000 0.477 410 F N 0.591 120.503 119.950 -0.064 0.000 2.325 410 F HA 0.275 4.802 4.527 0.000 0.000 0.369 410 F C 1.254 177.059 175.800 0.010 0.000 1.095 410 F CA -0.826 57.150 58.000 -0.039 0.000 1.082 410 F CB 1.376 40.210 39.000 -0.275 0.000 1.289 410 F HN -0.287 nan 8.300 nan 0.000 0.462 411 K N 1.396 121.936 120.400 0.234 0.000 2.097 411 K HA -0.095 4.226 4.320 0.000 0.000 0.206 411 K C 0.536 177.211 176.600 0.125 0.000 1.049 411 K CA 1.277 57.662 56.287 0.163 0.000 0.933 411 K CB 0.195 32.785 32.500 0.151 0.000 0.717 411 K HN 0.660 nan 8.250 nan 0.000 0.442 412 S N -0.447 115.334 115.700 0.136 0.000 2.599 412 S HA 0.408 4.878 4.470 0.000 0.000 0.287 412 S C -0.220 174.420 174.600 0.067 0.000 1.105 412 S CA -1.174 57.075 58.200 0.083 0.000 0.899 412 S CB 1.338 64.574 63.200 0.060 0.000 1.100 412 S HN 0.008 nan 8.310 nan 0.000 0.482 413 I N 3.067 123.626 120.570 -0.017 0.000 2.517 413 I HA 0.255 4.425 4.170 0.000 0.000 0.285 413 I C -1.912 174.139 176.117 -0.110 0.000 1.106 413 I CA -1.540 59.678 61.300 -0.137 0.000 1.402 413 I CB -0.252 37.668 38.000 -0.134 0.000 1.399 413 I HN 0.557 nan 8.210 nan 0.000 0.535 414 P HA 0.086 nan 4.420 nan 0.000 0.274 414 P C -0.197 177.051 177.300 -0.087 0.000 1.231 414 P CA -0.442 62.614 63.100 -0.074 0.000 0.790 414 P CB 0.678 32.333 31.700 -0.075 0.000 0.951 415 S N 1.182 116.860 115.700 -0.036 0.000 2.533 415 S HA 0.240 4.710 4.470 0.000 0.000 0.282 415 S C 0.917 175.490 174.600 -0.046 0.000 1.304 415 S CA -0.455 57.721 58.200 -0.039 0.000 1.063 415 S CB -0.902 62.288 63.200 -0.017 0.000 0.881 415 S HN 0.449 nan 8.310 nan 0.000 0.493 416 I N 2.893 123.426 120.570 -0.062 0.000 4.390 416 I HA 0.332 4.503 4.170 0.000 0.000 0.334 416 I C 1.078 177.156 176.117 -0.064 0.000 1.379 416 I CA -0.315 60.948 61.300 -0.062 0.000 1.197 416 I CB 0.067 38.015 38.000 -0.085 0.000 1.396 416 I HN 0.476 nan 8.210 nan 0.000 0.511 417 V N 2.213 122.086 119.914 -0.068 0.000 2.568 417 V HA -0.197 3.923 4.120 0.000 0.000 0.253 417 V C 1.826 177.884 176.094 -0.060 0.000 1.072 417 V CA 2.447 64.699 62.300 -0.079 0.000 1.084 417 V CB -0.278 31.499 31.823 -0.077 0.000 0.676 417 V HN 0.589 nan 8.190 nan 0.000 0.469 418 E N -0.457 119.718 120.200 -0.040 0.000 2.451 418 E HA 0.185 4.536 4.350 0.000 0.000 0.194 418 E C -0.008 176.580 176.600 -0.020 0.000 1.027 418 E CA -0.417 55.966 56.400 -0.028 0.000 0.914 418 E CB 0.611 30.300 29.700 -0.017 0.000 1.054 418 E HN 0.450 nan 8.360 nan 0.000 0.461 419 L N 0.852 122.060 121.223 -0.026 0.000 2.350 419 L HA 0.147 4.487 4.340 0.000 0.000 0.275 419 L C 0.456 177.316 176.870 -0.017 0.000 1.099 419 L CA 0.397 55.227 54.840 -0.017 0.000 0.808 419 L CB 0.997 43.042 42.059 -0.023 0.000 1.149 419 L HN -0.154 nan 8.230 nan 0.000 0.442 420 D N 0.583 120.979 120.400 -0.006 0.000 2.525 420 D HA 0.149 4.789 4.640 0.000 0.000 0.248 420 D C -0.264 176.036 176.300 -0.001 0.000 1.000 420 D CA 0.981 54.979 54.000 -0.004 0.000 0.923 420 D CB 0.483 41.284 40.800 0.001 0.000 1.101 420 D HN 0.558 nan 8.370 nan 0.000 0.493 421 S N -0.091 115.611 115.700 0.004 0.000 2.535 421 S HA 0.567 5.037 4.470 0.000 0.000 0.272 421 S C -1.507 173.101 174.600 0.013 0.000 1.149 421 S CA -0.999 57.205 58.200 0.006 0.000 0.888 421 S CB 2.169 65.374 63.200 0.009 0.000 1.110 421 S HN 0.033 nan 8.310 nan 0.000 0.463 422 L N 1.409 122.638 121.223 0.010 0.000 2.410 422 L HA 0.789 5.129 4.340 0.000 0.000 0.270 422 L C -1.006 175.875 176.870 0.018 0.000 0.983 422 L CA -0.303 54.552 54.840 0.026 0.000 0.822 422 L CB 1.873 43.944 42.059 0.020 0.000 1.285 422 L HN 0.970 nan 8.230 nan 0.000 0.409 423 K N 4.163 124.583 120.400 0.033 0.000 2.426 423 K HA 0.781 5.101 4.320 0.000 0.000 0.254 423 K C -1.948 174.677 176.600 0.041 0.000 0.936 423 K CA -0.656 55.645 56.287 0.024 0.000 0.801 423 K CB 1.911 34.425 32.500 0.023 0.000 1.139 423 K HN 0.522 nan 8.250 nan 0.000 0.424 424 V N 3.062 122.987 119.914 0.018 0.000 2.540 424 V HA 0.501 4.621 4.120 0.000 0.000 0.302 424 V C -0.714 175.417 176.094 0.061 0.000 1.035 424 V CA -0.643 61.683 62.300 0.043 0.000 0.873 424 V CB 1.578 33.394 31.823 -0.012 0.000 0.992 424 V HN 0.962 nan 8.190 nan 0.000 0.428 425 S N 2.541 118.295 115.700 0.089 0.000 2.588 425 S HA 0.974 5.444 4.470 0.000 0.000 0.275 425 S C -0.063 174.596 174.600 0.098 0.000 1.130 425 S CA -0.058 58.200 58.200 0.098 0.000 0.855 425 S CB 1.866 65.105 63.200 0.064 0.000 1.116 425 S HN 2.281 nan 8.310 nan 0.000 0.472 426 G N 1.222 110.077 108.800 0.092 0.000 2.741 426 G HA2 -0.087 3.873 3.960 0.000 0.000 0.222 426 G HA3 -0.087 3.873 3.960 0.000 0.000 0.222 426 G C -0.745 174.194 174.900 0.064 0.000 1.364 426 G CA 0.033 45.174 45.100 0.068 0.000 0.866 426 G HN 1.134 nan 8.290 nan 0.000 0.555 427 D N 0.190 120.618 120.400 0.046 0.000 2.508 427 D HA 0.427 5.067 4.640 0.000 0.000 0.224 427 D C 0.336 176.665 176.300 0.050 0.000 1.171 427 D CA 0.067 54.086 54.000 0.032 0.000 1.006 427 D CB 0.084 40.944 40.800 0.101 0.000 1.073 427 D HN 0.509 nan 8.370 nan 0.000 0.513 428 V N 3.507 123.383 119.914 -0.062 0.000 2.555 428 V HA 0.507 4.627 4.120 0.000 0.000 0.302 428 V C -0.443 175.497 176.094 -0.256 0.000 1.038 428 V CA -0.804 61.473 62.300 -0.038 0.000 0.887 428 V CB 1.505 33.349 31.823 0.035 0.000 0.991 428 V HN 0.362 nan 8.190 nan 0.000 0.434 429 W N 3.247 124.449 121.300 -0.163 0.000 2.736 429 W HA 0.734 5.394 4.660 -0.000 0.000 0.335 429 W C -0.810 175.583 176.519 -0.211 0.000 1.059 429 W CA -0.547 56.715 57.345 -0.138 0.000 1.226 429 W CB 1.666 31.054 29.460 -0.121 0.000 1.416 429 W HN 0.346 nan 8.180 nan 0.000 0.505 430 F N 1.566 121.535 119.950 0.032 0.000 2.458 430 F HA 0.626 5.153 4.527 0.000 0.000 0.336 430 F C 1.112 176.983 175.800 0.118 0.000 1.114 430 F CA -0.742 57.295 58.000 0.062 0.000 0.987 430 F CB 1.190 40.221 39.000 0.051 0.000 1.130 430 F HN 0.425 nan 8.300 nan 0.000 0.458 431 G N 0.885 109.842 108.800 0.261 0.000 2.525 431 G HA2 0.374 4.334 3.960 0.000 0.000 0.276 431 G HA3 0.374 4.334 3.960 0.000 0.000 0.276 431 G C -0.390 174.632 174.900 0.204 0.000 1.388 431 G CA -0.511 44.702 45.100 0.188 0.000 1.050 431 G HN 0.680 nan 8.290 nan 0.000 0.520 432 S N -2.422 113.361 115.700 0.137 0.000 2.654 432 S HA 0.499 4.969 4.470 0.000 0.000 0.283 432 S C 0.507 175.169 174.600 0.103 0.000 1.180 432 S CA 0.409 58.678 58.200 0.116 0.000 1.021 432 S CB 1.520 64.768 63.200 0.079 0.000 1.018 432 S HN 1.335 nan 8.310 nan 0.000 0.532 433 S N -0.390 115.361 115.700 0.085 0.000 3.561 433 S HA -0.148 4.322 4.470 0.000 0.000 0.318 433 S C 0.127 174.774 174.600 0.078 0.000 1.181 433 S CA 0.544 58.783 58.200 0.065 0.000 0.916 433 S CB -2.033 61.197 63.200 0.050 0.000 0.966 433 S HN 0.696 nan 8.310 nan 0.000 0.550 434 I N 1.096 121.733 120.570 0.113 0.000 2.638 434 I HA 0.289 4.459 4.170 0.000 0.000 0.286 434 I C 0.490 176.663 176.117 0.094 0.000 1.088 434 I CA -0.289 61.092 61.300 0.136 0.000 1.397 434 I CB 0.967 39.116 38.000 0.249 0.000 1.414 434 I HN 0.004 nan 8.210 nan 0.000 0.566 435 V N 7.165 127.130 119.914 0.085 0.000 2.448 435 V HA 0.434 4.554 4.120 0.000 0.000 0.295 435 V C -0.190 175.945 176.094 0.068 0.000 1.025 435 V CA -0.609 61.724 62.300 0.055 0.000 0.859 435 V CB 1.656 33.501 31.823 0.037 0.000 0.988 435 V HN 0.424 nan 8.190 nan 0.000 0.431 436 L N 5.383 126.637 121.223 0.051 0.000 2.333 436 L HA 0.675 5.015 4.340 0.000 0.000 0.280 436 L C -0.301 176.586 176.870 0.029 0.000 1.004 436 L CA -0.587 54.288 54.840 0.059 0.000 0.820 436 L CB 1.769 43.865 42.059 0.061 0.000 1.247 436 L HN 0.560 nan 8.230 nan 0.000 0.416 437 K N 1.683 122.102 120.400 0.032 0.000 2.426 437 K HA 0.749 5.069 4.320 0.000 0.000 0.251 437 K C 0.198 176.809 176.600 0.019 0.000 0.941 437 K CA -0.400 55.898 56.287 0.017 0.000 0.808 437 K CB 2.544 35.052 32.500 0.014 0.000 1.265 437 K HN 0.718 nan 8.250 nan 0.000 0.432 438 G N 2.075 110.881 108.800 0.010 0.000 2.550 438 G HA2 -0.251 3.709 3.960 0.000 0.000 0.277 438 G HA3 -0.251 3.709 3.960 0.000 0.000 0.277 438 G C -0.998 173.911 174.900 0.015 0.000 1.190 438 G CA -0.262 44.844 45.100 0.011 0.000 0.971 438 G HN 0.411 nan 8.290 nan 0.000 0.559 439 K N 0.598 121.009 120.400 0.018 0.000 2.293 439 K HA 0.653 4.973 4.320 0.000 0.000 0.267 439 K C -0.494 176.124 176.600 0.030 0.000 1.010 439 K CA -0.425 55.875 56.287 0.021 0.000 0.875 439 K CB 1.759 34.269 32.500 0.018 0.000 1.106 439 K HN 0.561 nan 8.250 nan 0.000 0.450 440 V N 2.356 122.293 119.914 0.039 0.000 2.588 440 V HA 0.468 4.588 4.120 0.000 0.000 0.304 440 V C 0.003 176.132 176.094 0.059 0.000 1.042 440 V CA -0.783 61.550 62.300 0.056 0.000 0.877 440 V CB 2.020 33.892 31.823 0.081 0.000 0.996 440 V HN 0.911 nan 8.190 nan 0.000 0.425 441 T N 1.415 116.003 114.554 0.056 0.000 2.893 441 T HA 0.852 5.202 4.350 0.000 0.000 0.291 441 T C -1.038 173.697 174.700 0.057 0.000 1.028 441 T CA -0.766 61.367 62.100 0.055 0.000 0.995 441 T CB 1.929 70.820 68.868 0.038 0.000 1.051 441 T HN 0.376 nan 8.240 nan 0.000 0.470 442 V N 1.211 121.162 119.914 0.062 0.000 2.524 442 V HA 0.794 4.914 4.120 0.000 0.000 0.297 442 V C -0.290 175.827 176.094 0.037 0.000 1.035 442 V CA -0.912 61.410 62.300 0.036 0.000 0.867 442 V CB 1.250 33.080 31.823 0.013 0.000 1.004 442 V HN 1.370 nan 8.190 nan 0.000 0.426 443 A N 3.744 126.579 122.820 0.026 0.000 2.410 443 A HA 0.894 5.214 4.320 0.000 0.000 0.289 443 A C -0.016 177.583 177.584 0.025 0.000 1.200 443 A CA -0.197 51.859 52.037 0.032 0.000 0.751 443 A CB 1.155 20.172 19.000 0.030 0.000 1.161 443 A HN 1.355 nan 8.150 nan 0.000 0.459 444 A N 3.168 126.006 122.820 0.031 0.000 2.320 444 A HA 0.574 4.894 4.320 0.000 0.000 0.287 444 A C 0.434 178.036 177.584 0.030 0.000 1.181 444 A CA -0.337 51.717 52.037 0.028 0.000 0.831 444 A CB 0.175 19.197 19.000 0.037 0.000 1.102 444 A HN 0.798 nan 8.150 nan 0.000 0.513 445 K N 1.114 121.528 120.400 0.023 0.000 2.132 445 K HA 0.230 4.550 4.320 0.000 0.000 0.240 445 K C 0.751 177.365 176.600 0.024 0.000 1.036 445 K CA -0.126 56.174 56.287 0.022 0.000 0.888 445 K CB 0.379 32.889 32.500 0.017 0.000 1.071 445 K HN 0.670 nan 8.250 nan 0.000 0.502 446 S N 0.180 115.893 115.700 0.022 0.000 2.626 446 S HA 0.079 4.549 4.470 0.000 0.000 0.303 446 S C 1.127 175.739 174.600 0.020 0.000 1.256 446 S CA 1.107 59.320 58.200 0.021 0.000 1.069 446 S CB -0.683 62.527 63.200 0.018 0.000 0.807 446 S HN 0.808 nan 8.310 nan 0.000 0.500 447 G N 2.932 111.746 108.800 0.024 0.000 2.184 447 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 447 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 447 G C 0.113 175.028 174.900 0.024 0.000 0.975 447 G CA 0.246 45.359 45.100 0.022 0.000 0.642 447 G HN 0.993 nan 8.290 nan 0.000 0.536 448 V N 1.269 121.199 119.914 0.028 0.000 2.439 448 V HA 0.490 4.611 4.120 0.000 0.000 0.282 448 V C 0.629 176.750 176.094 0.046 0.000 1.039 448 V CA -0.549 61.767 62.300 0.027 0.000 0.913 448 V CB 1.779 33.615 31.823 0.022 0.000 0.983 448 V HN 0.334 nan 8.190 nan 0.000 0.460 449 K N 5.729 126.157 120.400 0.047 0.000 2.234 449 K HA 0.544 4.864 4.320 0.000 0.000 0.277 449 K C -1.328 175.310 176.600 0.064 0.000 1.038 449 K CA -0.504 55.834 56.287 0.085 0.000 0.888 449 K CB 0.790 33.327 32.500 0.061 0.000 1.091 449 K HN 0.605 nan 8.250 nan 0.000 0.467 450 L N 4.397 125.673 121.223 0.088 0.000 2.313 450 L HA 0.363 4.703 4.340 0.000 0.000 0.283 450 L C -0.414 176.480 176.870 0.039 0.000 1.013 450 L CA -0.539 54.319 54.840 0.030 0.000 0.816 450 L CB 1.717 43.768 42.059 -0.013 0.000 1.236 450 L HN 0.645 nan 8.230 nan 0.000 0.419 451 E N 4.539 124.737 120.200 -0.002 0.000 2.165 451 E HA 0.367 4.717 4.350 0.000 0.000 0.266 451 E C -0.901 175.658 176.600 -0.068 0.000 0.889 451 E CA -0.875 55.522 56.400 -0.004 0.000 0.756 451 E CB 2.400 32.093 29.700 -0.010 0.000 1.131 451 E HN 0.317 nan 8.360 nan 0.000 0.411 452 I N 5.304 125.785 120.570 -0.150 0.000 2.379 452 I HA 0.147 4.317 4.170 0.000 0.000 0.290 452 I C -1.933 174.177 176.117 -0.012 0.000 1.063 452 I CA -2.976 58.242 61.300 -0.136 0.000 1.351 452 I CB -0.487 37.330 38.000 -0.304 0.000 1.410 452 I HN 0.220 nan 8.210 nan 0.000 0.505 453 P HA 0.047 nan 4.420 nan 0.000 0.269 453 P C -0.459 176.874 177.300 0.055 0.000 1.215 453 P CA -0.315 62.800 63.100 0.025 0.000 0.780 453 P CB 0.624 32.332 31.700 0.014 0.000 0.898 454 D N 2.441 122.874 120.400 0.055 0.000 2.525 454 D HA -0.058 4.582 4.640 0.000 0.000 0.235 454 D C 1.164 177.499 176.300 0.059 0.000 1.137 454 D CA 0.665 54.705 54.000 0.066 0.000 0.868 454 D CB -0.004 40.826 40.800 0.049 0.000 1.180 454 D HN 0.412 nan 8.370 nan 0.000 0.465 455 R N -0.654 119.888 120.500 0.070 0.000 3.954 455 R HA -0.196 4.144 4.340 0.000 0.000 0.422 455 R C 0.063 176.397 176.300 0.058 0.000 1.091 455 R CA 0.814 56.949 56.100 0.057 0.000 1.168 455 R CB -1.886 28.438 30.300 0.040 0.000 1.752 455 R HN 0.532 nan 8.270 nan 0.000 0.547 456 A N 1.108 123.971 122.820 0.070 0.000 2.540 456 A HA 0.344 4.664 4.320 0.000 0.000 0.239 456 A C 0.593 178.221 177.584 0.073 0.000 1.061 456 A CA 0.294 52.371 52.037 0.067 0.000 0.758 456 A CB 0.481 19.524 19.000 0.072 0.000 0.991 456 A HN 0.083 nan 8.150 nan 0.000 0.502 457 V N 4.186 124.134 119.914 0.056 0.000 2.334 457 V HA 0.354 4.474 4.120 0.000 0.000 0.281 457 V C -0.287 175.841 176.094 0.055 0.000 1.016 457 V CA -0.422 61.910 62.300 0.055 0.000 0.832 457 V CB 1.263 33.109 31.823 0.038 0.000 0.999 457 V HN 0.602 nan 8.190 nan 0.000 0.439 458 V N 4.667 124.623 119.914 0.071 0.000 2.334 458 V HA 0.493 4.613 4.120 0.000 0.000 0.281 458 V C -0.113 176.015 176.094 0.057 0.000 1.016 458 V CA -0.468 61.873 62.300 0.068 0.000 0.832 458 V CB 1.503 33.383 31.823 0.096 0.000 0.999 458 V HN 0.954 nan 8.190 nan 0.000 0.439 459 E N 4.770 124.995 120.200 0.042 0.000 2.216 459 E HA 0.353 4.703 4.350 0.000 0.000 0.260 459 E C -0.413 176.204 176.600 0.028 0.000 0.880 459 E CA -0.602 55.817 56.400 0.032 0.000 0.765 459 E CB 0.712 30.427 29.700 0.025 0.000 1.174 459 E HN 0.692 nan 8.360 nan 0.000 0.417 460 N N 3.320 122.037 118.700 0.028 0.000 2.696 460 N HA -0.227 4.513 4.740 0.000 0.000 0.256 460 N C -1.110 174.414 175.510 0.024 0.000 1.031 460 N CA 1.183 54.247 53.050 0.023 0.000 0.730 460 N CB -0.644 37.853 38.487 0.017 0.000 0.894 460 N HN 0.581 nan 8.380 nan 0.000 0.544 461 K N 0.574 120.992 120.400 0.029 0.000 2.464 461 K HA 0.346 4.667 4.320 0.000 0.000 0.253 461 K C -1.228 175.389 176.600 0.030 0.000 0.933 461 K CA -0.722 55.582 56.287 0.027 0.000 0.801 461 K CB 1.250 33.768 32.500 0.029 0.000 1.271 461 K HN -0.032 nan 8.250 nan 0.000 0.430 462 N N 4.389 123.103 118.700 0.024 0.000 2.469 462 N HA 0.315 5.055 4.740 0.000 0.000 0.253 462 N C -0.871 174.650 175.510 0.018 0.000 0.970 462 N CA -0.303 52.761 53.050 0.023 0.000 0.940 462 N CB 1.100 39.599 38.487 0.020 0.000 1.128 462 N HN 0.503 nan 8.380 nan 0.000 0.503 463 I N 1.980 122.560 120.570 0.017 0.000 2.304 463 I HA 0.160 4.330 4.170 0.000 0.000 0.291 463 I C 0.690 176.810 176.117 0.006 0.000 1.018 463 I CA -0.153 61.151 61.300 0.007 0.000 1.260 463 I CB 0.494 38.491 38.000 -0.005 0.000 1.390 463 I HN 0.382 nan 8.210 nan 0.000 0.475 464 N N 3.843 122.546 118.700 0.006 0.000 2.177 464 N HA 0.353 5.093 4.740 0.000 0.000 0.218 464 N C 0.114 175.627 175.510 0.006 0.000 1.182 464 N CA -0.300 52.755 53.050 0.008 0.000 0.882 464 N CB 1.104 39.597 38.487 0.010 0.000 1.052 464 N HN 0.771 nan 8.380 nan 0.000 0.519 465 G N -0.256 108.544 108.800 0.000 0.000 2.316 465 G HA2 0.061 4.021 3.960 0.000 0.000 0.296 465 G HA3 0.061 4.021 3.960 0.000 0.000 0.296 465 G C -2.439 172.458 174.900 -0.006 0.000 1.399 465 G CA -0.739 44.361 45.100 -0.001 0.000 0.833 465 G HN -0.279 nan 8.290 nan 0.000 0.565 466 P HA -0.081 nan 4.420 nan 0.000 0.218 466 P C 1.519 178.815 177.300 -0.008 0.000 1.148 466 P CA 1.684 64.778 63.100 -0.009 0.000 0.822 466 P CB 0.099 31.794 31.700 -0.008 0.000 0.784 467 E N 0.230 120.427 120.200 -0.004 0.000 2.338 467 E HA -0.174 4.176 4.350 0.000 0.000 0.197 467 E C 0.554 177.153 176.600 -0.001 0.000 1.007 467 E CA 1.038 57.437 56.400 -0.002 0.000 0.849 467 E CB -0.967 28.732 29.700 -0.001 0.000 0.774 467 E HN 0.234 nan 8.360 nan 0.000 0.506 468 D N 1.026 121.425 120.400 -0.002 0.000 2.328 468 D HA 0.208 4.848 4.640 0.000 0.000 0.221 468 D C 0.536 176.834 176.300 -0.003 0.000 1.072 468 D CA -0.002 53.998 54.000 -0.001 0.000 0.850 468 D CB 0.023 40.824 40.800 0.001 0.000 0.922 468 D HN 0.099 nan 8.370 nan 0.000 0.516 469 L N 0.000 121.219 121.223 -0.006 0.000 2.949 469 L HA 0.000 4.340 4.340 0.000 0.000 0.249 469 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 469 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502