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 3kzw_1_H DATA FIRST_RESID -2 DATA SEQUENCE SNAMNFKLNN TLSNEINTLI IGIPEHLNQL ERISFNHIDI TESLERLKHQ DATA SEQUENCE HIIGSKVGKI YTTAFDVQDQ TYRLITVGLG NLKTRSYQDM LKIWGHLFQY DATA SEQUENCE IKSEHIEDTY LLMDSFISKY DQLSDVLMAC GIQSERATYE FDHYKSSKKA DATA SEQUENCE PFKTNLNLIS ESLIELDFIH EGISIGQSIN LARDFSNMPP NVLTPQTFAE DATA SEQUENCE DIVNHFKNTK VKVDVKDYDT LVSEGFGLLQ AVGKGSKHKP RLVTITYNGK DATA SEQUENCE DKDEAPIALV GKGITYDSGG YSIKTKNGMA TMKFDMCGAA NVVGIIEAAS DATA SEQUENCE RLQLPVNIVG VLACAENMIN EASMKPDDVF TALSGETVEV MNTDAEGRLV DATA SEQUENCE LADAVFYANQ YQPSVIMDFA TLTGAAIVAL GDDKAAAFES NSKVILNDIL DATA SEQUENCE QISSEVDEMV FELPITATER ASIKHSDIAD LVNHTNGQGK ALFAASFVTH DATA SEQUENCE FSGQTPHIHF DIAGPATTNK ASYNGPKGPT GFMIPTIVQW LKQQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 -2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 -2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 -1 N N 1.280 119.956 118.700 -0.040 0.000 2.508 -1 N HA 0.529 5.269 4.740 0.000 0.000 0.264 -1 N C 0.956 176.413 175.510 -0.088 0.000 1.216 -1 N CA 0.477 53.502 53.050 -0.041 0.000 0.943 -1 N CB 0.943 39.426 38.487 -0.007 0.000 1.113 -1 N HN 0.684 nan 8.380 nan 0.000 0.447 0 A N 1.753 124.507 122.820 -0.110 0.000 1.930 0 A HA 0.071 4.391 4.320 0.000 0.000 0.215 0 A C 0.453 177.893 177.584 -0.239 0.000 1.176 0 A CA 1.063 52.986 52.037 -0.190 0.000 0.632 0 A CB -0.024 18.870 19.000 -0.177 0.000 0.819 0 A HN 0.528 nan 8.150 nan 0.000 0.445 1 M N -0.572 118.903 119.600 -0.208 0.000 2.528 1 M HA 0.342 4.822 4.480 0.000 0.000 0.321 1 M C -1.289 174.884 176.300 -0.212 0.000 1.153 1 M CA -0.667 54.447 55.300 -0.311 0.000 0.951 1 M CB 1.271 33.539 32.600 -0.553 0.000 1.705 1 M HN 0.185 nan 8.290 nan 0.000 0.451 2 N N 2.003 120.545 118.700 -0.263 0.000 2.558 2 N HA 0.418 5.158 4.740 0.000 0.000 0.242 2 N C -1.895 173.515 175.510 -0.167 0.000 0.979 2 N CA -0.146 52.835 53.050 -0.115 0.000 0.931 2 N CB 0.310 38.756 38.487 -0.069 0.000 1.122 2 N HN 0.354 nan 8.380 nan 0.000 0.508 3 F N 2.431 122.387 119.950 0.010 0.000 2.424 3 F HA 0.367 4.894 4.527 0.000 0.000 0.356 3 F C 0.817 176.638 175.800 0.035 0.000 1.110 3 F CA -0.246 57.757 58.000 0.005 0.000 1.161 3 F CB 0.928 39.895 39.000 -0.055 0.000 1.115 3 F HN 0.086 nan 8.300 nan 0.000 0.507 4 K N 3.811 124.315 120.400 0.174 0.000 2.324 4 K HA 0.561 4.881 4.320 0.000 0.000 0.253 4 K C -1.543 175.145 176.600 0.146 0.000 0.932 4 K CA -1.083 55.288 56.287 0.139 0.000 0.799 4 K CB 2.550 35.107 32.500 0.096 0.000 1.154 4 K HN 0.355 nan 8.250 nan 0.000 0.425 5 L N 3.168 124.466 121.223 0.125 0.000 2.296 5 L HA 0.299 4.639 4.340 0.000 0.000 0.286 5 L C -0.450 176.483 176.870 0.105 0.000 1.023 5 L CA 0.310 55.218 54.840 0.114 0.000 0.812 5 L CB 0.621 42.734 42.059 0.089 0.000 1.223 5 L HN 0.732 nan 8.230 nan 0.000 0.421 6 N N 2.069 120.837 118.700 0.114 0.000 2.701 6 N HA -0.291 4.449 4.740 0.000 0.000 0.250 6 N C -0.257 175.312 175.510 0.098 0.000 1.046 6 N CA 0.668 53.778 53.050 0.099 0.000 0.733 6 N CB -0.975 37.554 38.487 0.070 0.000 0.973 6 N HN 0.642 nan 8.380 nan 0.000 0.541 7 N N 0.310 119.082 118.700 0.120 0.000 2.467 7 N HA 0.109 4.849 4.740 0.000 0.000 0.262 7 N C -0.357 175.228 175.510 0.126 0.000 1.234 7 N CA 0.168 53.283 53.050 0.109 0.000 0.952 7 N CB 0.543 39.093 38.487 0.105 0.000 1.158 7 N HN 0.075 nan 8.380 nan 0.000 0.463 8 T N 1.949 116.564 114.554 0.102 0.000 2.777 8 T HA -0.112 4.238 4.350 0.000 0.000 0.273 8 T C 0.760 175.552 174.700 0.154 0.000 1.016 8 T CA 0.209 62.370 62.100 0.102 0.000 1.156 8 T CB -0.202 68.714 68.868 0.081 0.000 1.019 8 T HN 0.307 nan 8.240 nan 0.000 0.503 9 L N 4.247 125.559 121.223 0.147 0.000 2.536 9 L HA 0.193 4.533 4.340 0.000 0.000 0.282 9 L C 0.802 177.811 176.870 0.232 0.000 1.147 9 L CA -0.002 54.968 54.840 0.218 0.000 0.936 9 L CB 0.197 42.294 42.059 0.062 0.000 1.279 9 L HN 0.614 nan 8.230 nan 0.000 0.461 10 S N 2.688 118.562 115.700 0.289 0.000 2.610 10 S HA 0.204 4.674 4.470 0.000 0.000 0.273 10 S C 1.075 175.810 174.600 0.225 0.000 1.274 10 S CA -0.689 57.628 58.200 0.194 0.000 1.023 10 S CB 0.976 64.250 63.200 0.123 0.000 0.962 10 S HN 0.702 nan 8.310 nan 0.000 0.523 11 N N 2.044 120.832 118.700 0.145 0.000 2.446 11 N HA -0.023 4.717 4.740 0.000 0.000 0.179 11 N C 1.548 177.106 175.510 0.081 0.000 1.054 11 N CA 0.739 53.864 53.050 0.126 0.000 0.905 11 N CB -0.050 38.487 38.487 0.083 0.000 0.973 11 N HN 0.868 nan 8.380 nan 0.000 0.448 12 E N -0.088 120.149 120.200 0.062 0.000 2.274 12 E HA -0.030 4.320 4.350 0.000 0.000 0.194 12 E C 0.079 176.683 176.600 0.007 0.000 0.996 12 E CA 0.470 56.884 56.400 0.024 0.000 0.840 12 E CB 0.042 29.751 29.700 0.014 0.000 0.772 12 E HN 0.224 nan 8.360 nan 0.000 0.491 13 I N 3.327 123.912 120.570 0.025 0.000 2.325 13 I HA 0.084 4.255 4.170 0.000 0.000 0.291 13 I C -0.046 176.128 176.117 0.094 0.000 1.019 13 I CA -0.651 60.630 61.300 -0.032 0.000 1.302 13 I CB 0.800 38.620 38.000 -0.300 0.000 1.401 13 I HN 0.152 nan 8.210 nan 0.000 0.485 14 N N 3.259 121.979 118.700 0.032 0.000 2.365 14 N HA 0.112 4.852 4.740 0.000 0.000 0.257 14 N C -0.627 174.989 175.510 0.177 0.000 1.287 14 N CA -0.411 52.606 53.050 -0.055 0.000 0.882 14 N CB 0.680 39.030 38.487 -0.229 0.000 1.250 14 N HN 0.358 nan 8.380 nan 0.000 0.507 15 T N 0.847 115.553 114.554 0.254 0.000 2.841 15 T HA 0.578 4.928 4.350 0.000 0.000 0.283 15 T C -1.111 173.736 174.700 0.244 0.000 1.000 15 T CA -0.563 61.670 62.100 0.222 0.000 0.977 15 T CB 2.138 71.073 68.868 0.110 0.000 0.979 15 T HN 0.157 nan 8.240 nan 0.000 0.446 16 L N 3.339 124.661 121.223 0.166 0.000 2.436 16 L HA 0.698 5.038 4.340 0.000 0.000 0.268 16 L C -1.656 175.219 176.870 0.007 0.000 0.974 16 L CA -0.630 54.227 54.840 0.029 0.000 0.826 16 L CB 1.396 43.327 42.059 -0.214 0.000 1.291 16 L HN 0.675 nan 8.230 nan 0.000 0.406 17 I N 6.094 126.690 120.570 0.043 0.000 2.389 17 I HA 0.509 4.679 4.170 0.000 0.000 0.288 17 I C -0.731 175.438 176.117 0.088 0.000 0.999 17 I CA -0.350 60.999 61.300 0.081 0.000 1.129 17 I CB 1.528 39.625 38.000 0.163 0.000 1.288 17 I HN 0.446 nan 8.210 nan 0.000 0.444 18 I N 4.590 125.156 120.570 -0.008 0.000 2.582 18 I HA 0.471 4.642 4.170 0.000 0.000 0.292 18 I C 0.403 176.345 176.117 -0.292 0.000 1.066 18 I CA -0.699 60.537 61.300 -0.107 0.000 1.053 18 I CB 2.207 40.078 38.000 -0.215 0.000 1.241 18 I HN 0.599 nan 8.210 nan 0.000 0.421 19 G N 6.355 114.712 108.800 -0.738 0.000 2.372 19 G HA2 0.579 4.540 3.960 0.000 0.000 0.283 19 G HA3 0.579 4.540 3.960 0.000 0.000 0.283 19 G C -0.534 174.024 174.900 -0.571 0.000 1.177 19 G CA -0.267 44.213 45.100 -1.033 0.000 0.842 19 G HN 0.340 nan 8.290 nan 0.000 0.503 20 I N 4.444 124.769 120.570 -0.409 0.000 2.382 20 I HA 0.338 4.508 4.170 0.000 0.000 0.286 20 I C -2.181 173.789 176.117 -0.245 0.000 1.002 20 I CA -2.806 58.320 61.300 -0.290 0.000 1.135 20 I CB 1.764 39.609 38.000 -0.258 0.000 1.288 20 I HN 0.305 nan 8.210 nan 0.000 0.448 21 P HA 0.284 nan 4.420 nan 0.000 0.281 21 P C 0.584 177.783 177.300 -0.169 0.000 1.281 21 P CA -0.385 62.617 63.100 -0.163 0.000 0.811 21 P CB 1.693 33.324 31.700 -0.115 0.000 1.154 22 E N -0.678 119.411 120.200 -0.185 0.000 2.110 22 E HA -0.156 4.194 4.350 0.000 0.000 0.193 22 E C 0.039 176.339 176.600 -0.500 0.000 0.988 22 E CA 1.051 57.253 56.400 -0.329 0.000 0.804 22 E CB 0.014 29.505 29.700 -0.349 0.000 0.745 22 E HN 0.455 nan 8.360 nan 0.000 0.458 23 H N -0.136 118.901 119.070 -0.056 0.000 2.708 23 H HA 0.154 4.710 4.556 0.000 0.000 0.320 23 H C 0.597 175.896 175.328 -0.047 0.000 0.991 23 H CA -0.310 55.712 56.048 -0.044 0.000 1.243 23 H CB 1.637 31.382 29.762 -0.028 0.000 1.446 23 H HN 0.099 nan 8.280 nan 0.000 0.502 24 L N 2.117 123.362 121.223 0.037 0.000 2.201 24 L HA -0.198 4.142 4.340 0.000 0.000 0.212 24 L C 1.990 178.869 176.870 0.015 0.000 1.105 24 L CA 0.823 55.660 54.840 -0.005 0.000 0.775 24 L CB -0.086 41.953 42.059 -0.032 0.000 0.913 24 L HN 0.543 nan 8.230 nan 0.000 0.440 25 N N -1.050 117.673 118.700 0.039 0.000 2.512 25 N HA -0.186 4.554 4.740 0.000 0.000 0.183 25 N C 1.496 177.023 175.510 0.028 0.000 1.073 25 N CA 0.764 53.829 53.050 0.025 0.000 0.911 25 N CB -0.351 38.146 38.487 0.016 0.000 0.964 25 N HN 0.340 nan 8.380 nan 0.000 0.447 26 Q N 0.040 119.870 119.800 0.051 0.000 2.369 26 Q HA 0.173 4.513 4.340 0.000 0.000 0.206 26 Q C 0.469 176.496 176.000 0.045 0.000 0.963 26 Q CA 0.315 56.156 55.803 0.063 0.000 0.894 26 Q CB 0.311 29.110 28.738 0.101 0.000 0.965 26 Q HN 0.484 nan 8.270 nan 0.000 0.475 27 L N 1.551 122.787 121.223 0.021 0.000 2.375 27 L HA 0.162 4.502 4.340 0.000 0.000 0.268 27 L C 0.552 177.425 176.870 0.006 0.000 1.058 27 L CA -0.702 54.142 54.840 0.007 0.000 0.803 27 L CB 0.860 42.909 42.059 -0.017 0.000 1.212 27 L HN -0.033 nan 8.230 nan 0.000 0.451 28 E N 1.921 122.125 120.200 0.007 0.000 2.415 28 E HA 0.012 4.362 4.350 0.000 0.000 0.263 28 E C -0.431 176.174 176.600 0.009 0.000 0.995 28 E CA -0.102 56.303 56.400 0.009 0.000 0.915 28 E CB 0.253 29.961 29.700 0.014 0.000 0.951 28 E HN 0.352 nan 8.360 nan 0.000 0.449 29 R N 2.467 122.973 120.500 0.010 0.000 2.549 29 R HA -0.020 4.320 4.340 0.000 0.000 0.336 29 R C 0.221 176.531 176.300 0.018 0.000 0.891 29 R CA 0.143 56.250 56.100 0.012 0.000 1.102 29 R CB -0.391 29.918 30.300 0.014 0.000 0.899 29 R HN 0.396 nan 8.270 nan 0.000 0.407 30 I N 2.664 123.241 120.570 0.012 0.000 2.668 30 I HA -0.075 4.095 4.170 0.000 0.000 0.285 30 I C 0.559 176.703 176.117 0.045 0.000 1.168 30 I CA 0.713 62.024 61.300 0.019 0.000 1.424 30 I CB 0.444 38.439 38.000 -0.008 0.000 1.377 30 I HN 0.613 nan 8.210 nan 0.000 0.560 31 S N 6.586 122.319 115.700 0.056 0.000 2.547 31 S HA 0.646 5.116 4.470 0.000 0.000 0.281 31 S C -0.920 173.745 174.600 0.109 0.000 1.118 31 S CA -0.819 57.423 58.200 0.071 0.000 0.947 31 S CB 1.912 65.133 63.200 0.036 0.000 1.053 31 S HN 0.410 nan 8.310 nan 0.000 0.482 32 F N 3.317 123.230 119.950 -0.062 0.000 2.495 32 F HA 0.597 5.124 4.527 0.000 0.000 0.327 32 F C 0.732 176.444 175.800 -0.145 0.000 1.103 32 F CA -0.261 57.664 58.000 -0.125 0.000 0.949 32 F CB 1.036 39.962 39.000 -0.124 0.000 1.142 32 F HN 0.867 nan 8.300 nan 0.000 0.457 33 N N 2.480 120.621 118.700 -0.932 0.000 3.267 33 N HA -0.351 4.389 4.740 0.000 0.000 0.194 33 N C 0.248 175.409 175.510 -0.582 0.000 0.368 33 N CA 2.568 55.188 53.050 -0.717 0.000 2.017 33 N CB -1.017 37.122 38.487 -0.580 0.000 1.401 33 N HN 0.898 nan 8.380 nan 0.000 0.383 34 H N -1.561 117.406 119.070 -0.172 0.000 3.650 34 H HA 0.482 5.038 4.556 0.000 0.000 0.260 34 H C -0.638 174.661 175.328 -0.048 0.000 1.194 34 H CA -0.429 55.568 56.048 -0.085 0.000 1.135 34 H CB 0.719 30.439 29.762 -0.070 0.000 1.612 34 H HN 0.140 nan 8.280 nan 0.000 0.703 35 I N 2.331 122.921 120.570 0.033 0.000 2.517 35 I HA -0.051 4.119 4.170 0.000 0.000 0.285 35 I C 0.481 176.636 176.117 0.063 0.000 1.106 35 I CA 0.105 61.432 61.300 0.045 0.000 1.402 35 I CB 0.324 38.346 38.000 0.038 0.000 1.399 35 I HN 0.226 nan 8.210 nan 0.000 0.535 36 D N 7.581 128.016 120.400 0.058 0.000 2.358 36 D HA 0.087 4.727 4.640 0.000 0.000 0.258 36 D C 0.729 177.074 176.300 0.075 0.000 1.223 36 D CA -0.034 54.002 54.000 0.059 0.000 0.886 36 D CB 0.772 41.597 40.800 0.042 0.000 1.120 36 D HN 0.564 nan 8.370 nan 0.000 0.482 37 I N 0.718 121.351 120.570 0.105 0.000 3.941 37 I HA 0.087 4.257 4.170 0.000 0.000 0.335 37 I C 1.310 177.499 176.117 0.121 0.000 1.402 37 I CA -0.524 60.872 61.300 0.159 0.000 1.112 37 I CB 0.298 38.475 38.000 0.295 0.000 1.043 37 I HN 0.042 nan 8.210 nan 0.000 0.395 38 T N 2.043 116.635 114.554 0.063 0.000 2.684 38 T HA -0.184 4.166 4.350 0.000 0.000 0.267 38 T C 1.848 176.564 174.700 0.026 0.000 1.036 38 T CA 2.255 64.373 62.100 0.029 0.000 1.148 38 T CB -0.256 68.621 68.868 0.015 0.000 0.863 38 T HN 0.664 nan 8.240 nan 0.000 0.436 39 E N 2.162 122.380 120.200 0.031 0.000 2.150 39 E HA -0.121 4.229 4.350 0.000 0.000 0.193 39 E C 2.286 178.905 176.600 0.032 0.000 0.985 39 E CA 1.611 58.022 56.400 0.017 0.000 0.814 39 E CB -0.543 29.162 29.700 0.008 0.000 0.752 39 E HN 0.627 nan 8.360 nan 0.000 0.466 40 S N 1.272 117.016 115.700 0.074 0.000 2.406 40 S HA -0.038 4.432 4.470 0.000 0.000 0.228 40 S C 2.282 176.971 174.600 0.149 0.000 1.020 40 S CA 0.659 58.930 58.200 0.119 0.000 0.965 40 S CB -0.654 62.641 63.200 0.158 0.000 0.798 40 S HN 0.232 nan 8.310 nan 0.000 0.488 41 L N 0.971 122.260 121.223 0.110 0.000 2.156 41 L HA 0.029 4.369 4.340 0.000 0.000 0.208 41 L C 2.950 179.800 176.870 -0.033 0.000 1.095 41 L CA 1.475 56.316 54.840 0.002 0.000 0.770 41 L CB -0.504 41.510 42.059 -0.074 0.000 0.914 41 L HN 0.323 nan 8.230 nan 0.000 0.439 42 E N 0.574 120.764 120.200 -0.018 0.000 2.110 42 E HA -0.187 4.163 4.350 0.000 0.000 0.193 42 E C 2.288 178.877 176.600 -0.019 0.000 0.988 42 E CA 1.282 57.663 56.400 -0.031 0.000 0.804 42 E CB 0.090 29.773 29.700 -0.028 0.000 0.745 42 E HN 0.229 nan 8.360 nan 0.000 0.458 43 R N -0.426 120.073 120.500 -0.003 0.000 2.090 43 R HA 0.004 4.344 4.340 0.000 0.000 0.228 43 R C 2.452 178.766 176.300 0.024 0.000 1.110 43 R CA 1.174 57.282 56.100 0.013 0.000 0.973 43 R CB -0.267 30.041 30.300 0.014 0.000 0.869 43 R HN 0.255 nan 8.270 nan 0.000 0.440 44 L N 0.644 121.872 121.223 0.009 0.000 2.093 44 L HA -0.152 4.188 4.340 0.000 0.000 0.208 44 L C 2.579 179.391 176.870 -0.097 0.000 1.085 44 L CA 1.262 56.090 54.840 -0.019 0.000 0.755 44 L CB -0.333 41.724 42.059 -0.004 0.000 0.904 44 L HN 0.134 nan 8.230 nan 0.000 0.435 45 K N -0.454 119.873 120.400 -0.121 0.000 2.097 45 K HA -0.244 4.076 4.320 0.000 0.000 0.205 45 K C 2.192 178.650 176.600 -0.236 0.000 1.050 45 K CA 1.383 57.555 56.287 -0.192 0.000 0.938 45 K CB -0.051 32.350 32.500 -0.166 0.000 0.718 45 K HN 0.254 nan 8.250 nan 0.000 0.442 46 H N 0.328 119.250 119.070 -0.247 0.000 2.423 46 H HA 0.014 4.570 4.556 0.000 0.000 0.297 46 H C 1.380 176.481 175.328 -0.377 0.000 1.075 46 H CA 1.621 57.495 56.048 -0.291 0.000 1.342 46 H CB 0.326 29.993 29.762 -0.159 0.000 1.395 46 H HN 0.269 nan 8.280 nan 0.000 0.530 47 Q N -0.710 118.969 119.800 -0.201 0.000 2.403 47 Q HA 0.024 4.364 4.340 0.000 0.000 0.203 47 Q C -0.322 175.620 176.000 -0.097 0.000 0.932 47 Q CA 0.518 56.238 55.803 -0.137 0.000 0.945 47 Q CB 0.304 29.036 28.738 -0.010 0.000 1.045 47 Q HN 0.710 nan 8.270 nan 0.000 0.511 48 H N -2.646 116.367 119.070 -0.096 0.000 2.958 48 H HA -0.206 4.350 4.556 0.000 0.000 0.274 48 H C 0.763 176.052 175.328 -0.065 0.000 1.184 48 H CA 0.765 56.754 56.048 -0.097 0.000 1.143 48 H CB -1.837 27.886 29.762 -0.064 0.000 1.297 48 H HN 0.299 nan 8.280 nan 0.000 0.356 49 I N 0.064 120.630 120.570 -0.007 0.000 2.406 49 I HA -0.038 4.132 4.170 0.000 0.000 0.249 49 I C 1.442 177.517 176.117 -0.069 0.000 1.122 49 I CA 1.249 62.557 61.300 0.014 0.000 1.431 49 I CB 0.133 38.145 38.000 0.020 0.000 1.087 49 I HN 0.289 nan 8.210 nan 0.000 0.424 50 I N -2.249 118.148 120.570 -0.288 0.000 2.957 50 I HA 0.880 5.050 4.170 0.000 0.000 0.310 50 I C -0.099 175.420 176.117 -0.996 0.000 1.063 50 I CA -0.745 60.126 61.300 -0.715 0.000 1.033 50 I CB 1.939 39.688 38.000 -0.419 0.000 1.230 50 I HN -0.112 nan 8.210 nan 0.000 0.447 51 G N 0.676 108.550 108.800 -1.543 0.000 2.721 51 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 51 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 51 G C -0.347 174.333 174.900 -0.367 0.000 1.383 51 G CA -0.014 44.607 45.100 -0.800 0.000 0.788 51 G HN 0.873 nan 8.290 nan 0.000 0.500 52 S N -1.353 114.257 115.700 -0.149 0.000 2.578 52 S HA 0.245 4.715 4.470 0.000 0.000 0.228 52 S C 0.711 175.289 174.600 -0.036 0.000 1.022 52 S CA 0.003 58.138 58.200 -0.108 0.000 0.967 52 S CB 0.061 63.169 63.200 -0.153 0.000 0.914 52 S HN 0.531 nan 8.310 nan 0.000 0.515 53 K N 2.656 123.081 120.400 0.041 0.000 2.504 53 K HA 0.087 4.407 4.320 0.000 0.000 0.278 53 K C -0.481 176.126 176.600 0.012 0.000 1.025 53 K CA -0.071 56.236 56.287 0.034 0.000 1.093 53 K CB 0.270 32.810 32.500 0.067 0.000 0.873 53 K HN 0.155 nan 8.250 nan 0.000 0.483 54 V N 4.659 124.560 119.914 -0.022 0.000 2.506 54 V HA -0.033 4.087 4.120 0.000 0.000 0.296 54 V C 1.488 177.572 176.094 -0.016 0.000 1.004 54 V CA 1.450 63.721 62.300 -0.049 0.000 1.150 54 V CB -0.025 31.758 31.823 -0.067 0.000 0.911 54 V HN 1.171 nan 8.190 nan 0.000 0.476 55 G N 3.642 112.427 108.800 -0.026 0.000 2.162 55 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 55 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 55 G C 0.309 175.285 174.900 0.128 0.000 0.976 55 G CA 0.468 45.615 45.100 0.078 0.000 0.655 55 G HN 0.739 nan 8.290 nan 0.000 0.533 56 K N 0.700 121.101 120.400 0.002 0.000 2.234 56 K HA 0.529 4.849 4.320 0.000 0.000 0.282 56 K C 0.431 176.899 176.600 -0.221 0.000 1.039 56 K CA -0.854 55.346 56.287 -0.145 0.000 0.928 56 K CB 0.248 32.641 32.500 -0.178 0.000 1.039 56 K HN 0.049 nan 8.250 nan 0.000 0.470 57 I N 5.390 125.739 120.570 -0.368 0.000 2.342 57 I HA 0.179 4.349 4.170 0.000 0.000 0.291 57 I C -0.585 175.210 176.117 -0.537 0.000 1.010 57 I CA -0.413 60.648 61.300 -0.398 0.000 1.308 57 I CB 0.324 37.999 38.000 -0.542 0.000 1.400 57 I HN 0.556 nan 8.210 nan 0.000 0.488 58 Y N 3.463 123.623 120.300 -0.232 0.000 2.409 58 Y HA 0.520 5.070 4.550 0.000 0.000 0.343 58 Y C 0.667 176.465 175.900 -0.169 0.000 0.973 58 Y CA -0.793 57.205 58.100 -0.171 0.000 1.064 58 Y CB 2.148 40.534 38.460 -0.123 0.000 1.207 58 Y HN 0.570 nan 8.280 nan 0.000 0.452 59 T N -1.140 113.433 114.554 0.032 0.000 2.893 59 T HA 0.799 5.149 4.350 0.000 0.000 0.291 59 T C -0.607 174.138 174.700 0.076 0.000 1.028 59 T CA -0.782 61.343 62.100 0.041 0.000 0.995 59 T CB 2.107 71.016 68.868 0.068 0.000 1.051 59 T HN 0.662 nan 8.240 nan 0.000 0.470 60 T N 0.082 114.684 114.554 0.080 0.000 2.840 60 T HA 0.639 4.989 4.350 0.000 0.000 0.317 60 T C -1.016 173.770 174.700 0.143 0.000 1.401 60 T CA -0.268 61.894 62.100 0.103 0.000 1.028 60 T CB 1.203 70.129 68.868 0.096 0.000 1.317 60 T HN 1.231 nan 8.240 nan 0.000 0.495 61 A N 2.651 125.560 122.820 0.148 0.000 2.450 61 A HA 0.629 4.949 4.320 0.000 0.000 0.255 61 A C -0.861 176.884 177.584 0.268 0.000 1.096 61 A CA -0.040 52.102 52.037 0.176 0.000 0.778 61 A CB -0.410 18.662 19.000 0.119 0.000 1.031 61 A HN 0.726 nan 8.150 nan 0.000 0.494 62 F N 2.138 122.148 119.950 0.099 0.000 2.579 62 F HA 0.373 4.900 4.527 0.000 0.000 0.325 62 F C -1.128 174.763 175.800 0.152 0.000 1.162 62 F CA -1.145 56.913 58.000 0.096 0.000 0.946 62 F CB 1.783 40.822 39.000 0.065 0.000 1.211 62 F HN 0.524 nan 8.300 nan 0.000 0.447 63 D N 4.733 124.940 120.400 -0.323 0.000 2.313 63 D HA 0.342 4.982 4.640 0.000 0.000 0.239 63 D C -0.923 175.135 176.300 -0.403 0.000 1.142 63 D CA 0.373 54.244 54.000 -0.216 0.000 0.847 63 D CB 2.001 42.721 40.800 -0.132 0.000 1.082 63 D HN 0.309 nan 8.370 nan 0.000 0.480 64 V N 4.537 124.394 119.914 -0.094 0.000 2.443 64 V HA 0.260 4.380 4.120 0.000 0.000 0.293 64 V C 0.032 176.185 176.094 0.097 0.000 1.021 64 V CA -0.060 62.222 62.300 -0.031 0.000 0.848 64 V CB 0.453 32.321 31.823 0.075 0.000 0.998 64 V HN 0.767 nan 8.190 nan 0.000 0.424 65 Q N 3.613 123.434 119.800 0.036 0.000 1.555 65 Q HA -0.273 4.067 4.340 0.000 0.000 0.344 65 Q C 0.254 176.284 176.000 0.051 0.000 0.887 65 Q CA 2.025 57.856 55.803 0.046 0.000 0.829 65 Q CB -0.874 27.904 28.738 0.066 0.000 3.625 65 Q HN 1.068 nan 8.270 nan 0.000 0.622 66 D N -0.035 120.406 120.400 0.068 0.000 2.360 66 D HA 0.100 4.740 4.640 0.000 0.000 0.210 66 D C 0.310 176.645 176.300 0.058 0.000 1.047 66 D CA 0.360 54.390 54.000 0.050 0.000 0.854 66 D CB 0.152 40.974 40.800 0.037 0.000 0.936 66 D HN 0.283 nan 8.370 nan 0.000 0.514 67 Q N 0.321 120.184 119.800 0.105 0.000 2.245 67 Q HA 0.376 4.716 4.340 0.000 0.000 0.256 67 Q C -0.865 175.192 176.000 0.096 0.000 0.942 67 Q CA -0.538 55.301 55.803 0.060 0.000 0.896 67 Q CB 1.237 29.984 28.738 0.015 0.000 1.272 67 Q HN -0.034 nan 8.270 nan 0.000 0.442 68 T N 3.596 118.152 114.554 0.004 0.000 2.771 68 T HA 0.330 4.680 4.350 0.000 0.000 0.291 68 T C -1.102 173.600 174.700 0.003 0.000 0.954 68 T CA -0.043 62.093 62.100 0.061 0.000 1.045 68 T CB 0.104 68.994 68.868 0.037 0.000 0.917 68 T HN 0.331 nan 8.240 nan 0.000 0.484 69 Y N 1.309 121.691 120.300 0.136 0.000 2.457 69 Y HA 0.461 5.011 4.550 0.000 0.000 0.333 69 Y C 0.804 176.796 175.900 0.153 0.000 1.119 69 Y CA -1.242 56.955 58.100 0.161 0.000 1.143 69 Y CB 1.263 39.844 38.460 0.202 0.000 1.230 69 Y HN 0.422 nan 8.280 nan 0.000 0.469 70 R N 3.197 123.857 120.500 0.266 0.000 2.220 70 R HA 0.323 4.663 4.340 0.000 0.000 0.340 70 R C -1.461 174.950 176.300 0.185 0.000 1.076 70 R CA -0.634 55.583 56.100 0.195 0.000 0.920 70 R CB 0.004 30.390 30.300 0.143 0.000 1.062 70 R HN 0.609 nan 8.270 nan 0.000 0.469 71 L N 6.742 128.049 121.223 0.140 0.000 2.276 71 L HA 0.410 4.750 4.340 0.000 0.000 0.286 71 L C -0.861 176.013 176.870 0.006 0.000 1.061 71 L CA -0.077 54.768 54.840 0.008 0.000 0.807 71 L CB 1.145 43.114 42.059 -0.150 0.000 1.177 71 L HN 0.586 nan 8.230 nan 0.000 0.429 72 I N 4.676 125.244 120.570 -0.003 0.000 2.355 72 I HA 0.322 4.492 4.170 0.000 0.000 0.288 72 I C -0.158 175.931 176.117 -0.047 0.000 0.999 72 I CA -0.240 61.061 61.300 0.002 0.000 1.163 72 I CB 1.655 39.707 38.000 0.088 0.000 1.316 72 I HN 0.523 nan 8.210 nan 0.000 0.454 73 T N 5.867 120.383 114.554 -0.062 0.000 2.797 73 T HA 0.449 4.799 4.350 0.000 0.000 0.279 73 T C -0.845 173.835 174.700 -0.034 0.000 0.991 73 T CA -0.399 61.660 62.100 -0.067 0.000 0.979 73 T CB 1.950 70.777 68.868 -0.068 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.681 123.547 119.914 -0.081 0.000 2.487 74 V HA 0.807 4.927 4.120 0.000 0.000 0.298 74 V C 0.445 176.460 176.094 -0.131 0.000 1.028 74 V CA -0.415 61.837 62.300 -0.080 0.000 0.860 74 V CB 1.385 33.161 31.823 -0.080 0.000 0.991 74 V HN 0.973 nan 8.190 nan 0.000 0.427 75 G N 5.116 113.888 108.800 -0.047 0.000 2.441 75 G HA2 0.411 4.371 3.960 0.000 0.000 0.243 75 G HA3 0.411 4.371 3.960 0.000 0.000 0.243 75 G C 0.280 175.091 174.900 -0.149 0.000 1.281 75 G CA -0.312 44.743 45.100 -0.075 0.000 0.854 75 G HN 0.865 nan 8.290 nan 0.000 0.560 76 L N 1.750 122.866 121.223 -0.179 0.000 2.701 76 L HA 0.334 4.674 4.340 0.000 0.000 0.238 76 L C 1.675 178.466 176.870 -0.131 0.000 1.106 76 L CA 0.377 55.105 54.840 -0.187 0.000 0.898 76 L CB -0.493 41.423 42.059 -0.238 0.000 1.188 76 L HN 0.969 nan 8.230 nan 0.000 0.508 77 G N 1.354 110.085 108.800 -0.114 0.000 2.598 77 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 77 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 77 G C -0.187 174.657 174.900 -0.093 0.000 1.302 77 G CA -0.278 44.765 45.100 -0.094 0.000 0.903 77 G HN 0.244 nan 8.290 nan 0.000 0.575 78 N N 0.832 119.489 118.700 -0.073 0.000 2.442 78 N HA 0.262 5.002 4.740 0.000 0.000 0.265 78 N C 1.800 177.276 175.510 -0.056 0.000 1.138 78 N CA -0.004 53.014 53.050 -0.052 0.000 0.956 78 N CB 0.819 39.282 38.487 -0.039 0.000 1.067 78 N HN 0.473 nan 8.380 nan 0.000 0.474 79 L N 3.642 124.843 121.223 -0.037 0.000 2.275 79 L HA -0.105 4.235 4.340 0.000 0.000 0.215 79 L C 2.056 178.882 176.870 -0.073 0.000 1.119 79 L CA 0.942 55.773 54.840 -0.016 0.000 0.790 79 L CB -0.050 42.040 42.059 0.052 0.000 0.919 79 L HN 0.516 nan 8.230 nan 0.000 0.443 80 K N -0.289 119.974 120.400 -0.230 0.000 2.057 80 K HA -0.090 4.230 4.320 0.000 0.000 0.206 80 K C 1.252 177.701 176.600 -0.252 0.000 1.050 80 K CA 1.706 57.688 56.287 -0.508 0.000 0.935 80 K CB -0.198 31.981 32.500 -0.535 0.000 0.715 80 K HN 0.335 nan 8.250 nan 0.000 0.439 81 T N -0.762 113.708 114.554 -0.140 0.000 3.256 81 T HA 0.242 4.592 4.350 0.000 0.000 0.249 81 T C -0.185 174.488 174.700 -0.045 0.000 0.975 81 T CA -0.649 61.405 62.100 -0.078 0.000 1.011 81 T CB -0.046 68.785 68.868 -0.063 0.000 1.127 81 T HN -0.026 nan 8.240 nan 0.000 0.543 82 R N 2.269 122.749 120.500 -0.032 0.000 2.215 82 R HA 0.443 4.783 4.340 0.000 0.000 0.337 82 R C 0.277 176.585 176.300 0.014 0.000 1.010 82 R CA -0.250 55.840 56.100 -0.018 0.000 0.871 82 R CB 0.589 30.878 30.300 -0.017 0.000 1.134 82 R HN 0.574 nan 8.270 nan 0.000 0.477 83 S N 2.971 118.678 115.700 0.012 0.000 2.655 83 S HA -0.005 4.465 4.470 0.000 0.000 0.265 83 S C 0.927 175.576 174.600 0.081 0.000 1.240 83 S CA -0.626 57.608 58.200 0.055 0.000 0.986 83 S CB 0.553 63.783 63.200 0.050 0.000 0.985 83 S HN 0.696 nan 8.310 nan 0.000 0.562 84 Y N 0.539 120.844 120.300 0.009 0.000 2.242 84 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 84 Y C 2.799 178.699 175.900 0.000 0.000 1.137 84 Y CA 2.123 60.235 58.100 0.019 0.000 1.181 84 Y CB -0.446 38.030 38.460 0.026 0.000 0.989 84 Y HN 0.880 nan 8.280 nan 0.000 0.527 85 Q N 0.050 119.846 119.800 -0.006 0.000 2.096 85 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 85 Q C 1.591 177.418 176.000 -0.288 0.000 0.982 85 Q CA 2.031 57.760 55.803 -0.123 0.000 0.850 85 Q CB -0.157 28.580 28.738 -0.001 0.000 0.901 85 Q HN 0.486 nan 8.270 nan 0.000 0.422 86 D N 0.145 120.429 120.400 -0.194 0.000 2.123 86 D HA -0.196 4.445 4.640 0.000 0.000 0.196 86 D C 1.945 178.088 176.300 -0.261 0.000 0.992 86 D CA 1.445 55.314 54.000 -0.218 0.000 0.833 86 D CB -0.234 40.491 40.800 -0.125 0.000 0.954 86 D HN 0.388 nan 8.370 nan 0.000 0.455 87 M N 0.008 119.479 119.600 -0.215 0.000 2.117 87 M HA -0.124 4.356 4.480 0.000 0.000 0.262 87 M C 2.333 178.539 176.300 -0.156 0.000 1.065 87 M CA 1.043 56.243 55.300 -0.166 0.000 1.114 87 M CB -0.203 32.361 32.600 -0.059 0.000 1.361 87 M HN -0.005 nan 8.290 nan 0.000 0.408 88 L N -0.279 120.754 121.223 -0.316 0.000 2.093 88 L HA -0.204 4.136 4.340 0.000 0.000 0.208 88 L C 2.570 179.235 176.870 -0.342 0.000 1.085 88 L CA 1.227 55.922 54.840 -0.241 0.000 0.755 88 L CB -0.637 41.267 42.059 -0.259 0.000 0.904 88 L HN 0.312 nan 8.230 nan 0.000 0.435 89 K N 0.700 120.679 120.400 -0.700 0.000 2.097 89 K HA -0.139 4.181 4.320 0.000 0.000 0.205 89 K C 2.084 178.404 176.600 -0.467 0.000 1.050 89 K CA 1.130 56.906 56.287 -0.852 0.000 0.938 89 K CB 0.015 32.008 32.500 -0.844 0.000 0.718 89 K HN 0.184 nan 8.250 nan 0.000 0.442 90 I N -0.510 119.859 120.570 -0.335 0.000 2.133 90 I HA -0.272 3.898 4.170 0.000 0.000 0.238 90 I C 1.948 177.906 176.117 -0.264 0.000 1.074 90 I CA 1.518 62.638 61.300 -0.300 0.000 1.342 90 I CB -0.306 37.453 38.000 -0.402 0.000 1.053 90 I HN 0.308 nan 8.210 nan 0.000 0.404 91 W N 0.676 121.897 121.300 -0.132 0.000 2.388 91 W HA -0.067 4.593 4.660 -0.000 0.000 0.294 91 W C 2.588 179.050 176.519 -0.095 0.000 1.212 91 W CA 0.848 58.066 57.345 -0.212 0.000 1.271 91 W CB -0.858 28.578 29.460 -0.040 0.000 1.126 91 W HN 0.127 nan 8.180 nan 0.000 0.535 92 G N -0.148 108.782 108.800 0.216 0.000 2.480 92 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 92 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 92 G C 0.951 176.007 174.900 0.260 0.000 1.200 92 G CA 1.456 46.703 45.100 0.246 0.000 0.782 92 G HN 0.393 nan 8.290 nan 0.000 0.554 93 H N -0.708 118.450 119.070 0.147 0.000 2.421 93 H HA -0.007 4.549 4.556 0.000 0.000 0.298 93 H C 2.434 177.824 175.328 0.104 0.000 1.087 93 H CA 0.617 56.734 56.048 0.116 0.000 1.330 93 H CB 0.089 29.880 29.762 0.048 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 L N 0.191 121.494 121.223 0.135 0.000 1.976 94 L HA -0.165 4.176 4.340 0.000 0.000 0.209 94 L C 1.626 178.579 176.870 0.138 0.000 1.071 94 L CA 1.605 56.466 54.840 0.035 0.000 0.746 94 L CB -0.619 41.326 42.059 -0.191 0.000 0.890 94 L HN 0.075 nan 8.230 nan 0.000 0.432 95 F N -0.054 120.054 119.950 0.264 0.000 2.216 95 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 95 F C 2.621 178.528 175.800 0.179 0.000 1.085 95 F CA 1.215 59.336 58.000 0.201 0.000 1.326 95 F CB -0.992 38.114 39.000 0.177 0.000 1.027 95 F HN 0.258 nan 8.300 nan 0.000 0.497 96 Q N -1.395 118.629 119.800 0.374 0.000 2.079 96 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 96 Q C 2.086 178.237 176.000 0.252 0.000 0.974 96 Q CA 1.707 57.680 55.803 0.284 0.000 0.840 96 Q CB -0.499 28.409 28.738 0.284 0.000 0.898 96 Q HN 0.512 nan 8.270 nan 0.000 0.430 97 Y N 0.994 121.385 120.300 0.152 0.000 2.200 97 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 97 Y C 1.898 177.878 175.900 0.132 0.000 1.137 97 Y CA 1.090 59.256 58.100 0.110 0.000 1.163 97 Y CB -0.018 38.485 38.460 0.073 0.000 0.988 97 Y HN 0.045 nan 8.280 nan 0.000 0.518 98 I N 0.509 121.219 120.570 0.232 0.000 2.163 98 I HA -0.306 3.865 4.170 0.000 0.000 0.243 98 I C 2.204 178.402 176.117 0.134 0.000 1.085 98 I CA 1.551 62.954 61.300 0.172 0.000 1.347 98 I CB -1.201 36.962 38.000 0.272 0.000 1.044 98 I HN 0.240 nan 8.210 nan 0.000 0.408 99 K N 0.834 121.335 120.400 0.168 0.000 2.062 99 K HA -0.050 4.270 4.320 0.000 0.000 0.205 99 K C 2.229 178.966 176.600 0.229 0.000 1.051 99 K CA 1.561 57.979 56.287 0.219 0.000 0.941 99 K CB -0.475 32.093 32.500 0.112 0.000 0.719 99 K HN 0.459 nan 8.250 nan 0.000 0.440 100 S N 1.008 116.763 115.700 0.091 0.000 2.447 100 S HA -0.048 4.422 4.470 0.000 0.000 0.233 100 S C 1.414 175.986 174.600 -0.047 0.000 1.006 100 S CA 0.778 58.998 58.200 0.034 0.000 0.957 100 S CB 0.018 63.220 63.200 0.003 0.000 0.773 100 S HN 0.156 nan 8.310 nan 0.000 0.507 101 E N 0.399 120.511 120.200 -0.147 0.000 2.479 101 E HA 0.066 4.416 4.350 0.000 0.000 0.193 101 E C -0.149 176.429 176.600 -0.036 0.000 1.049 101 E CA 0.073 56.362 56.400 -0.186 0.000 0.870 101 E CB -0.440 29.006 29.700 -0.424 0.000 0.944 101 E HN 0.802 nan 8.360 nan 0.000 0.492 102 H N -0.148 118.855 119.070 -0.112 0.000 2.713 102 H HA -0.179 4.377 4.556 0.000 0.000 0.311 102 H C -0.548 174.638 175.328 -0.238 0.000 1.175 102 H CA 0.190 56.038 56.048 -0.335 0.000 1.143 102 H CB -1.894 27.591 29.762 -0.461 0.000 1.434 102 H HN 0.121 nan 8.280 nan 0.000 0.418 103 I N 0.852 121.398 120.570 -0.040 0.000 2.416 103 I HA 0.027 4.197 4.170 0.000 0.000 0.288 103 I C 1.392 177.523 176.117 0.025 0.000 1.051 103 I CA 0.435 61.732 61.300 -0.005 0.000 1.375 103 I CB 1.126 39.154 38.000 0.048 0.000 1.407 103 I HN 0.450 nan 8.210 nan 0.000 0.516 104 E N 3.357 123.541 120.200 -0.027 0.000 2.372 104 E HA 0.109 4.459 4.350 0.000 0.000 0.201 104 E C -0.514 176.078 176.600 -0.013 0.000 0.938 104 E CA 0.332 56.731 56.400 -0.001 0.000 0.944 104 E CB 0.661 30.335 29.700 -0.044 0.000 0.937 104 E HN 0.572 nan 8.360 nan 0.000 0.495 105 D N 0.430 120.812 120.400 -0.030 0.000 2.788 105 D HA 0.225 4.865 4.640 0.000 0.000 0.247 105 D C -0.998 175.252 176.300 -0.083 0.000 1.236 105 D CA 0.028 53.988 54.000 -0.066 0.000 0.898 105 D CB 2.373 43.127 40.800 -0.077 0.000 1.401 105 D HN -0.106 nan 8.370 nan 0.000 0.549 106 T N 1.053 115.541 114.554 -0.110 0.000 2.889 106 T HA 0.410 4.760 4.350 0.000 0.000 0.315 106 T C -1.523 173.110 174.700 -0.111 0.000 1.291 106 T CA -0.476 61.571 62.100 -0.088 0.000 1.028 106 T CB 0.777 69.665 68.868 0.034 0.000 1.235 106 T HN 0.095 nan 8.240 nan 0.000 0.491 107 Y N 2.169 122.531 120.300 0.104 0.000 2.301 107 Y HA 0.696 5.246 4.550 0.000 0.000 0.325 107 Y C 0.096 176.043 175.900 0.079 0.000 1.203 107 Y CA -1.080 57.079 58.100 0.099 0.000 1.255 107 Y CB 1.129 39.645 38.460 0.094 0.000 1.232 107 Y HN 0.424 nan 8.280 nan 0.000 0.501 108 L N 4.021 125.419 121.223 0.291 0.000 2.406 108 L HA 0.458 4.799 4.340 0.000 0.000 0.270 108 L C -1.663 175.355 176.870 0.246 0.000 0.982 108 L CA -0.904 54.080 54.840 0.239 0.000 0.843 108 L CB 1.034 43.223 42.059 0.217 0.000 1.225 108 L HN 0.458 nan 8.230 nan 0.000 0.412 109 L N 5.915 127.282 121.223 0.239 0.000 2.404 109 L HA 0.202 4.542 4.340 0.000 0.000 0.277 109 L C 1.345 178.413 176.870 0.330 0.000 1.184 109 L CA 0.283 55.255 54.840 0.221 0.000 1.013 109 L CB 0.613 42.747 42.059 0.124 0.000 1.318 109 L HN 0.805 nan 8.230 nan 0.000 0.435 110 M N 0.630 120.407 119.600 0.295 0.000 2.279 110 M HA -0.132 4.348 4.480 0.000 0.000 0.264 110 M C 1.356 177.854 176.300 0.331 0.000 1.062 110 M CA 1.446 56.949 55.300 0.338 0.000 1.099 110 M CB -0.259 32.475 32.600 0.223 0.000 1.394 110 M HN 0.470 nan 8.290 nan 0.000 0.426 111 D N -0.699 119.830 120.400 0.215 0.000 2.263 111 D HA -0.095 4.545 4.640 0.000 0.000 0.208 111 D C 2.017 178.386 176.300 0.116 0.000 0.971 111 D CA 1.530 55.617 54.000 0.145 0.000 0.867 111 D CB -0.330 40.526 40.800 0.094 0.000 0.929 111 D HN 0.573 nan 8.370 nan 0.000 0.492 112 S N -0.925 114.841 115.700 0.110 0.000 2.522 112 S HA -0.027 4.443 4.470 0.000 0.000 0.227 112 S C 1.581 176.061 174.600 -0.201 0.000 0.986 112 S CA 0.121 58.279 58.200 -0.070 0.000 0.929 112 S CB -0.400 62.696 63.200 -0.174 0.000 0.769 112 S HN 0.117 nan 8.310 nan 0.000 0.529 113 F N 1.249 121.197 119.950 -0.003 0.000 2.656 113 F HA 0.503 5.030 4.527 0.000 0.000 0.291 113 F C 0.679 176.496 175.800 0.027 0.000 1.122 113 F CA -0.467 57.517 58.000 -0.027 0.000 1.427 113 F CB 0.121 39.133 39.000 0.020 0.000 1.125 113 F HN 0.105 nan 8.300 nan 0.000 0.583 114 I N 0.526 121.222 120.570 0.209 0.000 2.331 114 I HA 0.257 4.427 4.170 0.000 0.000 0.292 114 I C 0.294 176.459 176.117 0.080 0.000 0.998 114 I CA -0.414 60.971 61.300 0.143 0.000 1.267 114 I CB 1.083 39.160 38.000 0.129 0.000 1.386 114 I HN -0.063 nan 8.210 nan 0.000 0.476 115 S N 4.614 120.357 115.700 0.072 0.000 2.677 115 S HA 0.440 4.910 4.470 0.000 0.000 0.304 115 S C 0.530 175.148 174.600 0.030 0.000 1.108 115 S CA -0.926 57.310 58.200 0.060 0.000 0.944 115 S CB 1.814 65.073 63.200 0.100 0.000 1.127 115 S HN 0.740 nan 8.310 nan 0.000 0.511 116 K N -0.460 119.925 120.400 -0.025 0.000 2.432 116 K HA 0.029 4.349 4.320 0.000 0.000 0.196 116 K C 0.373 176.839 176.600 -0.223 0.000 1.038 116 K CA 0.906 57.103 56.287 -0.150 0.000 0.986 116 K CB -0.460 31.889 32.500 -0.253 0.000 0.782 116 K HN 0.636 nan 8.250 nan 0.000 0.485 117 Y N 1.480 121.785 120.300 0.008 0.000 2.462 117 Y HA 0.198 4.748 4.550 0.000 0.000 0.261 117 Y C -0.039 175.870 175.900 0.014 0.000 1.146 117 Y CA -0.327 57.778 58.100 0.009 0.000 1.283 117 Y CB 0.545 39.010 38.460 0.008 0.000 1.090 117 Y HN 0.056 nan 8.280 nan 0.000 0.526 118 D N -0.566 119.913 120.400 0.132 0.000 2.433 118 D HA 0.175 4.816 4.640 0.000 0.000 0.236 118 D C -0.824 175.505 176.300 0.049 0.000 1.026 118 D CA -0.707 53.352 54.000 0.097 0.000 0.884 118 D CB 1.685 42.548 40.800 0.105 0.000 1.384 118 D HN -0.118 nan 8.370 nan 0.000 0.477 119 Q N 1.000 120.821 119.800 0.035 0.000 2.296 119 Q HA 0.127 4.467 4.340 0.000 0.000 0.262 119 Q C 0.848 176.829 176.000 -0.032 0.000 0.981 119 Q CA -0.211 55.584 55.803 -0.014 0.000 0.905 119 Q CB 1.144 29.865 28.738 -0.029 0.000 1.186 119 Q HN 0.451 nan 8.270 nan 0.000 0.399 120 L N 3.218 124.397 121.223 -0.073 0.000 2.043 120 L HA -0.244 4.097 4.340 0.000 0.000 0.212 120 L C 1.763 178.508 176.870 -0.209 0.000 1.075 120 L CA 2.639 57.422 54.840 -0.096 0.000 0.752 120 L CB -0.621 41.373 42.059 -0.109 0.000 0.891 120 L HN 0.867 nan 8.230 nan 0.000 0.432 121 S N -1.810 113.647 115.700 -0.405 0.000 2.423 121 S HA -0.144 4.326 4.470 0.000 0.000 0.231 121 S C 1.601 176.052 174.600 -0.249 0.000 1.014 121 S CA 0.985 58.777 58.200 -0.681 0.000 0.965 121 S CB -0.712 61.883 63.200 -1.009 0.000 0.785 121 S HN 0.530 nan 8.310 nan 0.000 0.495 122 D N 1.589 121.938 120.400 -0.085 0.000 2.149 122 D HA 0.031 4.671 4.640 0.000 0.000 0.201 122 D C 2.072 178.471 176.300 0.166 0.000 0.972 122 D CA 0.723 54.774 54.000 0.086 0.000 0.835 122 D CB -0.421 40.454 40.800 0.126 0.000 0.966 122 D HN 0.344 nan 8.370 nan 0.000 0.476 123 V N 0.908 120.900 119.914 0.129 0.000 2.307 123 V HA -0.167 3.953 4.120 0.000 0.000 0.245 123 V C 2.520 178.702 176.094 0.146 0.000 1.045 123 V CA 1.116 63.565 62.300 0.249 0.000 1.024 123 V CB -0.425 31.558 31.823 0.266 0.000 0.651 123 V HN 0.189 nan 8.190 nan 0.000 0.449 124 L N -1.277 119.944 121.223 -0.004 0.000 2.156 124 L HA -0.136 4.204 4.340 0.000 0.000 0.208 124 L C 2.424 179.209 176.870 -0.142 0.000 1.095 124 L CA 1.182 55.946 54.840 -0.127 0.000 0.770 124 L CB -0.489 41.526 42.059 -0.073 0.000 0.914 124 L HN 0.348 nan 8.230 nan 0.000 0.439 125 M N 0.400 119.987 119.600 -0.021 0.000 2.067 125 M HA -0.141 4.339 4.480 0.000 0.000 0.260 125 M C 2.383 178.684 176.300 0.003 0.000 1.069 125 M CA 2.163 57.482 55.300 0.032 0.000 1.117 125 M CB -0.395 32.276 32.600 0.118 0.000 1.334 125 M HN 0.178 nan 8.290 nan 0.000 0.407 126 A N -0.991 121.861 122.820 0.054 0.000 1.908 126 A HA -0.229 4.091 4.320 0.000 0.000 0.218 126 A C 2.475 179.935 177.584 -0.208 0.000 1.181 126 A CA 1.893 53.941 52.037 0.019 0.000 0.627 126 A CB -1.778 17.287 19.000 0.110 0.000 0.818 126 A HN 0.754 nan 8.150 nan 0.000 0.445 127 C N -0.651 118.230 119.300 -0.698 0.000 2.413 127 C HA -0.022 4.438 4.460 0.000 0.000 0.276 127 C C 2.951 177.673 174.990 -0.448 0.000 1.236 127 C CA 1.337 59.644 59.018 -1.184 0.000 1.735 127 C CB -1.572 25.237 27.740 -1.551 0.000 2.031 127 C HN 0.618 nan 8.230 nan 0.000 0.474 128 G N 0.209 108.776 108.800 -0.389 0.000 2.404 128 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 128 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 128 G C 1.523 176.334 174.900 -0.148 0.000 1.174 128 G CA 1.158 46.075 45.100 -0.305 0.000 0.780 128 G HN 0.592 nan 8.290 nan 0.000 0.537 129 I N 0.314 120.839 120.570 -0.075 0.000 2.142 129 I HA -0.180 3.990 4.170 0.000 0.000 0.240 129 I C 2.921 179.053 176.117 0.025 0.000 1.078 129 I CA 1.034 62.330 61.300 -0.007 0.000 1.343 129 I CB -0.189 37.837 38.000 0.043 0.000 1.046 129 I HN 0.103 nan 8.210 nan 0.000 0.405 130 Q N 0.498 120.348 119.800 0.083 0.000 2.291 130 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 130 Q C 2.406 178.505 176.000 0.166 0.000 0.970 130 Q CA 1.700 57.630 55.803 0.213 0.000 0.876 130 Q CB -0.498 28.475 28.738 0.391 0.000 0.935 130 Q HN 0.644 nan 8.270 nan 0.000 0.455 131 S N 0.023 115.646 115.700 -0.129 0.000 2.442 131 S HA -0.100 4.370 4.470 0.000 0.000 0.236 131 S C 1.497 175.961 174.600 -0.226 0.000 1.007 131 S CA 0.880 58.737 58.200 -0.572 0.000 0.965 131 S CB 0.139 62.967 63.200 -0.620 0.000 0.773 131 S HN 0.232 nan 8.310 nan 0.000 0.504 132 E N 0.825 120.981 120.200 -0.074 0.000 2.306 132 E HA 0.185 4.535 4.350 0.000 0.000 0.201 132 E C 2.178 178.817 176.600 0.066 0.000 0.874 132 E CA 0.152 56.548 56.400 -0.007 0.000 0.972 132 E CB -0.303 29.395 29.700 -0.005 0.000 0.957 132 E HN 0.546 nan 8.360 nan 0.000 0.492 133 R N 1.094 121.633 120.500 0.065 0.000 2.075 133 R HA 0.017 4.357 4.340 0.000 0.000 0.232 133 R C 2.115 178.500 176.300 0.142 0.000 1.126 133 R CA 1.370 57.517 56.100 0.079 0.000 0.963 133 R CB -0.076 30.256 30.300 0.054 0.000 0.858 133 R HN 0.084 nan 8.270 nan 0.000 0.435 134 A N -0.150 122.774 122.820 0.173 0.000 2.014 134 A HA -0.080 4.240 4.320 0.000 0.000 0.218 134 A C 1.833 179.542 177.584 0.209 0.000 1.163 134 A CA 1.569 53.733 52.037 0.213 0.000 0.652 134 A CB -0.364 18.806 19.000 0.284 0.000 0.808 134 A HN 0.569 nan 8.150 nan 0.000 0.449 135 T N -4.217 110.444 114.554 0.178 0.000 3.122 135 T HA 0.199 4.549 4.350 0.000 0.000 0.250 135 T C 0.312 175.087 174.700 0.126 0.000 1.067 135 T CA -0.411 61.768 62.100 0.132 0.000 0.966 135 T CB -0.651 68.251 68.868 0.058 0.000 1.002 135 T HN 0.296 nan 8.240 nan 0.000 0.542 136 Y N 3.724 124.056 120.300 0.054 0.000 2.497 136 Y HA 0.316 4.866 4.550 -0.000 0.000 0.334 136 Y C 0.219 176.171 175.900 0.087 0.000 1.199 136 Y CA -0.610 57.528 58.100 0.062 0.000 1.425 136 Y CB 0.451 38.950 38.460 0.066 0.000 1.291 136 Y HN 0.506 nan 8.280 nan 0.000 0.562 137 E N 5.476 125.303 120.200 -0.622 0.000 2.343 137 E HA 0.283 4.633 4.350 0.000 0.000 0.278 137 E C -2.131 174.161 176.600 -0.514 0.000 0.910 137 E CA -0.883 55.241 56.400 -0.460 0.000 0.757 137 E CB 1.414 31.015 29.700 -0.165 0.000 1.218 137 E HN 0.562 nan 8.360 nan 0.000 0.435 138 F N 3.754 123.493 119.950 -0.353 0.000 2.319 138 F HA 0.262 4.789 4.527 0.000 0.000 0.356 138 F C -0.428 175.420 175.800 0.081 0.000 1.100 138 F CA -0.707 57.265 58.000 -0.046 0.000 1.220 138 F CB 0.749 39.790 39.000 0.068 0.000 1.506 138 F HN 0.522 nan 8.300 nan 0.000 0.512 139 D N 0.395 120.689 120.400 -0.176 0.000 2.501 139 D HA 0.031 4.671 4.640 0.000 0.000 0.226 139 D C 0.908 177.023 176.300 -0.308 0.000 1.198 139 D CA 0.008 53.905 54.000 -0.171 0.000 0.830 139 D CB -0.735 39.970 40.800 -0.159 0.000 1.014 139 D HN 0.464 nan 8.370 nan 0.000 0.496 140 H N -0.527 118.219 119.070 -0.540 0.000 2.491 140 H HA 0.022 4.578 4.556 0.000 0.000 0.290 140 H C 0.364 175.352 175.328 -0.568 0.000 1.050 140 H CA 1.189 56.873 56.048 -0.607 0.000 1.309 140 H CB -0.112 29.121 29.762 -0.882 0.000 1.392 140 H HN 0.238 nan 8.280 nan 0.000 0.554 141 Y N 0.148 120.401 120.300 -0.079 0.000 2.507 141 Y HA 0.192 4.743 4.550 0.001 0.000 0.254 141 Y C 0.346 176.237 175.900 -0.016 0.000 1.171 141 Y CA -0.375 57.717 58.100 -0.014 0.000 1.238 141 Y CB 0.551 39.041 38.460 0.049 0.000 1.148 141 Y HN -0.128 nan 8.280 nan 0.000 0.525 142 K N 0.110 120.538 120.400 0.047 0.000 2.205 142 K HA 0.238 4.558 4.320 0.000 0.000 0.279 142 K C 0.800 177.388 176.600 -0.020 0.000 1.027 142 K CA -0.026 56.273 56.287 0.020 0.000 0.932 142 K CB 1.876 34.375 32.500 -0.003 0.000 1.032 142 K HN 0.027 nan 8.250 nan 0.000 0.466 143 S N 0.805 116.502 115.700 -0.005 0.000 2.406 143 S HA -0.098 4.372 4.470 0.000 0.000 0.228 143 S C 1.200 175.782 174.600 -0.030 0.000 1.020 143 S CA 0.988 59.177 58.200 -0.019 0.000 0.965 143 S CB 0.064 63.261 63.200 -0.006 0.000 0.798 143 S HN 0.714 nan 8.310 nan 0.000 0.488 144 S N 2.292 117.977 115.700 -0.025 0.000 2.704 144 S HA 0.233 4.703 4.470 0.000 0.000 0.241 144 S C -0.144 174.432 174.600 -0.040 0.000 1.264 144 S CA -0.881 57.302 58.200 -0.029 0.000 1.236 144 S CB -0.678 62.511 63.200 -0.019 0.000 0.928 144 S HN 0.462 nan 8.310 nan 0.000 0.492 145 K N 1.681 122.045 120.400 -0.061 0.000 2.297 145 K HA 0.299 4.619 4.320 0.000 0.000 0.286 145 K C 0.004 176.564 176.600 -0.067 0.000 1.053 145 K CA -0.805 55.432 56.287 -0.083 0.000 0.940 145 K CB 0.710 33.124 32.500 -0.144 0.000 1.019 145 K HN 0.414 nan 8.250 nan 0.000 0.475 146 K N 1.706 122.080 120.400 -0.044 0.000 2.237 146 K HA 0.300 4.620 4.320 0.000 0.000 0.270 146 K C -0.282 176.320 176.600 0.004 0.000 1.015 146 K CA -0.677 55.604 56.287 -0.010 0.000 0.949 146 K CB 0.896 33.413 32.500 0.028 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.680 126.519 122.820 0.031 0.000 2.488 147 A HA 0.216 4.536 4.320 0.000 0.000 0.249 147 A C -1.790 175.870 177.584 0.127 0.000 1.083 147 A CA -1.235 50.829 52.037 0.045 0.000 0.768 147 A CB -0.648 18.378 19.000 0.043 0.000 1.017 147 A HN 0.701 nan 8.150 nan 0.000 0.496 148 P HA 0.394 nan 4.420 nan 0.000 0.271 148 P C -0.922 176.441 177.300 0.105 0.000 1.216 148 P CA 0.251 63.366 63.100 0.024 0.000 0.771 148 P CB 0.318 31.976 31.700 -0.071 0.000 0.864 149 F N 0.101 120.010 119.950 -0.068 0.000 2.577 149 F HA 0.655 5.182 4.527 0.000 0.000 0.318 149 F C -0.522 175.206 175.800 -0.119 0.000 1.065 149 F CA -1.421 56.519 58.000 -0.101 0.000 0.929 149 F CB 1.576 40.470 39.000 -0.177 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.928 122.319 120.400 -0.015 0.000 2.183 150 K HA 0.380 4.700 4.320 0.000 0.000 0.274 150 K C -0.891 175.692 176.600 -0.028 0.000 1.009 150 K CA -0.499 55.727 56.287 -0.102 0.000 0.888 150 K CB 1.795 34.262 32.500 -0.055 0.000 1.078 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 T N 3.178 117.660 114.554 -0.120 0.000 2.743 151 T HA 0.215 4.565 4.350 0.000 0.000 0.292 151 T C -0.016 174.612 174.700 -0.120 0.000 0.972 151 T CA -0.737 61.325 62.100 -0.063 0.000 0.967 151 T CB 0.242 69.071 68.868 -0.066 0.000 0.926 151 T HN 0.245 nan 8.240 nan 0.000 0.459 152 N N 4.113 122.764 118.700 -0.081 0.000 2.401 152 N HA 0.213 4.953 4.740 0.000 0.000 0.255 152 N C -0.674 174.768 175.510 -0.112 0.000 1.110 152 N CA -0.181 52.811 53.050 -0.095 0.000 0.949 152 N CB 0.891 39.345 38.487 -0.056 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.795 123.911 121.223 -0.179 0.000 2.259 153 L HA 0.265 4.605 4.340 0.000 0.000 0.288 153 L C 0.427 177.282 176.870 -0.024 0.000 1.051 153 L CA -0.444 54.309 54.840 -0.146 0.000 0.824 153 L CB 0.511 42.354 42.059 -0.360 0.000 1.206 153 L HN 0.245 nan 8.230 nan 0.000 0.429 154 N N 5.973 124.702 118.700 0.048 0.000 2.521 154 N HA 0.259 4.999 4.740 0.000 0.000 0.236 154 N C -0.591 175.069 175.510 0.249 0.000 1.067 154 N CA -0.277 52.868 53.050 0.157 0.000 0.939 154 N CB 1.070 39.670 38.487 0.188 0.000 1.201 154 N HN 0.436 nan 8.380 nan 0.000 0.511 155 L N 3.310 124.659 121.223 0.209 0.000 2.367 155 L HA 0.360 4.700 4.340 0.000 0.000 0.275 155 L C 0.416 177.405 176.870 0.198 0.000 1.129 155 L CA -0.012 54.956 54.840 0.212 0.000 0.839 155 L CB 0.466 42.645 42.059 0.199 0.000 1.133 155 L HN 0.282 nan 8.230 nan 0.000 0.453 156 I N 2.869 123.556 120.570 0.194 0.000 2.382 156 I HA 0.296 4.466 4.170 0.000 0.000 0.286 156 I C -0.077 176.115 176.117 0.125 0.000 1.002 156 I CA 0.076 61.464 61.300 0.146 0.000 1.135 156 I CB 1.811 39.896 38.000 0.141 0.000 1.288 156 I HN 0.539 nan 8.210 nan 0.000 0.448 157 S N 3.897 119.653 115.700 0.094 0.000 2.547 157 S HA 0.294 4.764 4.470 0.000 0.000 0.281 157 S C 0.439 175.072 174.600 0.054 0.000 1.118 157 S CA -0.535 57.715 58.200 0.083 0.000 0.947 157 S CB 1.954 65.209 63.200 0.092 0.000 1.053 157 S HN 0.746 nan 8.310 nan 0.000 0.482 158 E N 1.706 121.933 120.200 0.046 0.000 2.230 158 E HA 0.051 4.401 4.350 0.000 0.000 0.192 158 E C 0.025 176.647 176.600 0.036 0.000 0.987 158 E CA 0.642 57.060 56.400 0.031 0.000 0.841 158 E CB 0.276 29.992 29.700 0.027 0.000 0.783 158 E HN 0.593 nan 8.360 nan 0.000 0.481 159 S N 0.537 116.262 115.700 0.042 0.000 2.440 159 S HA 0.371 4.841 4.470 0.000 0.000 0.142 159 S C -0.872 173.756 174.600 0.046 0.000 1.578 159 S CA -0.914 57.309 58.200 0.040 0.000 1.260 159 S CB 0.744 63.964 63.200 0.033 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.395 123.648 121.223 0.051 0.000 2.513 160 L HA 0.603 4.943 4.340 0.000 0.000 0.261 160 L C -1.217 175.686 176.870 0.055 0.000 0.945 160 L CA -0.590 54.284 54.840 0.057 0.000 0.848 160 L CB 2.012 44.111 42.059 0.066 0.000 1.334 160 L HN 0.537 nan 8.230 nan 0.000 0.407 161 I N 1.341 121.943 120.570 0.055 0.000 4.399 161 I HA 0.212 4.382 4.170 0.000 0.000 0.301 161 I C 0.498 176.642 176.117 0.045 0.000 1.198 161 I CA 0.012 61.341 61.300 0.048 0.000 1.315 161 I CB 0.285 38.310 38.000 0.042 0.000 1.452 161 I HN 0.447 nan 8.210 nan 0.000 0.457 162 E N 2.062 122.298 120.200 0.059 0.000 2.299 162 E HA 0.133 4.483 4.350 0.000 0.000 0.272 162 E C 0.216 176.842 176.600 0.043 0.000 1.043 162 E CA 0.170 56.603 56.400 0.056 0.000 0.895 162 E CB 1.696 31.463 29.700 0.112 0.000 1.011 162 E HN 0.072 nan 8.360 nan 0.000 0.432 163 L N 3.442 124.649 121.223 -0.026 0.000 2.766 163 L HA 0.084 4.424 4.340 0.000 0.000 0.242 163 L C 1.047 177.777 176.870 -0.233 0.000 1.136 163 L CA 0.402 55.162 54.840 -0.132 0.000 0.933 163 L CB 0.389 42.357 42.059 -0.152 0.000 1.241 163 L HN 0.290 nan 8.230 nan 0.000 0.522 164 D N -0.503 119.800 120.400 -0.162 0.000 2.218 164 D HA -0.169 4.471 4.640 0.000 0.000 0.204 164 D C 1.818 177.953 176.300 -0.275 0.000 0.976 164 D CA 1.364 55.238 54.000 -0.211 0.000 0.853 164 D CB -0.001 40.625 40.800 -0.291 0.000 0.939 164 D HN 0.305 nan 8.370 nan 0.000 0.481 165 F N 0.578 120.451 119.950 -0.129 0.000 2.293 165 F HA 0.018 4.545 4.527 0.000 0.000 0.300 165 F C 2.308 177.985 175.800 -0.205 0.000 1.086 165 F CA 0.388 58.312 58.000 -0.128 0.000 1.375 165 F CB -0.295 38.646 39.000 -0.099 0.000 1.045 165 F HN -0.047 nan 8.300 nan 0.000 0.516 166 I N -1.119 119.337 120.570 -0.190 0.000 2.277 166 I HA -0.240 3.931 4.170 0.000 0.000 0.243 166 I C 2.360 178.260 176.117 -0.362 0.000 1.094 166 I CA 0.890 61.926 61.300 -0.440 0.000 1.393 166 I CB -0.566 36.934 38.000 -0.833 0.000 1.078 166 I HN 0.093 nan 8.210 nan 0.000 0.417 167 H N 0.538 119.462 119.070 -0.243 0.000 2.456 167 H HA -0.172 4.384 4.556 0.000 0.000 0.296 167 H C 2.009 177.259 175.328 -0.129 0.000 1.079 167 H CA 1.319 57.262 56.048 -0.175 0.000 1.322 167 H CB -0.237 29.444 29.762 -0.135 0.000 1.388 167 H HN 0.462 nan 8.280 nan 0.000 0.538 168 E N 0.182 120.375 120.200 -0.011 0.000 2.072 168 E HA -0.090 4.260 4.350 0.000 0.000 0.191 168 E C 2.463 179.052 176.600 -0.018 0.000 0.985 168 E CA 0.812 57.199 56.400 -0.022 0.000 0.801 168 E CB -0.115 29.566 29.700 -0.031 0.000 0.750 168 E HN 0.461 nan 8.360 nan 0.000 0.452 169 G N 1.045 109.821 108.800 -0.041 0.000 2.408 169 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 169 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 169 G C 1.565 176.434 174.900 -0.051 0.000 1.150 169 G CA 0.687 45.759 45.100 -0.045 0.000 0.776 169 G HN 0.224 nan 8.290 nan 0.000 0.542 170 I N 1.868 122.398 120.570 -0.067 0.000 2.179 170 I HA -0.226 3.944 4.170 0.000 0.000 0.242 170 I C 3.177 179.284 176.117 -0.017 0.000 1.088 170 I CA 1.631 62.908 61.300 -0.038 0.000 1.357 170 I CB -0.206 37.791 38.000 -0.004 0.000 1.051 170 I HN 0.328 nan 8.210 nan 0.000 0.409 171 S N 0.830 116.523 115.700 -0.012 0.000 2.402 171 S HA -0.091 4.379 4.470 0.000 0.000 0.229 171 S C 1.960 176.555 174.600 -0.009 0.000 1.021 171 S CA 0.814 59.008 58.200 -0.010 0.000 0.974 171 S CB -0.737 62.455 63.200 -0.014 0.000 0.800 171 S HN 0.404 nan 8.310 nan 0.000 0.484 172 I N 2.222 122.784 120.570 -0.012 0.000 2.202 172 I HA -0.022 4.148 4.170 0.000 0.000 0.242 172 I C 2.946 179.054 176.117 -0.016 0.000 1.091 172 I CA 1.122 62.415 61.300 -0.013 0.000 1.368 172 I CB -1.031 36.966 38.000 -0.005 0.000 1.058 172 I HN 0.469 nan 8.210 nan 0.000 0.410 173 G N -0.052 108.740 108.800 -0.013 0.000 2.440 173 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 173 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 173 G C 1.579 176.469 174.900 -0.017 0.000 1.154 173 G CA 0.456 45.548 45.100 -0.013 0.000 0.767 173 G HN 0.401 nan 8.290 nan 0.000 0.552 174 Q N 0.224 120.019 119.800 -0.008 0.000 2.224 174 Q HA -0.017 4.323 4.340 0.000 0.000 0.203 174 Q C 2.917 178.911 176.000 -0.010 0.000 0.970 174 Q CA 1.129 56.932 55.803 -0.000 0.000 0.865 174 Q CB 0.010 28.752 28.738 0.007 0.000 0.922 174 Q HN 0.457 nan 8.270 nan 0.000 0.445 175 S N 0.659 116.351 115.700 -0.012 0.000 2.387 175 S HA -0.059 4.411 4.470 0.000 0.000 0.226 175 S C 1.886 176.463 174.600 -0.039 0.000 1.026 175 S CA 0.717 58.910 58.200 -0.013 0.000 0.972 175 S CB -0.052 63.145 63.200 -0.005 0.000 0.814 175 S HN 0.294 nan 8.310 nan 0.000 0.477 176 I N 2.211 122.746 120.570 -0.059 0.000 2.252 176 I HA -0.180 3.990 4.170 0.000 0.000 0.245 176 I C 1.909 177.928 176.117 -0.163 0.000 1.102 176 I CA 0.882 62.123 61.300 -0.097 0.000 1.385 176 I CB -0.403 37.541 38.000 -0.093 0.000 1.064 176 I HN 0.205 nan 8.210 nan 0.000 0.414 177 N N 0.709 119.310 118.700 -0.165 0.000 2.244 177 N HA -0.146 4.594 4.740 0.000 0.000 0.183 177 N C 1.740 177.176 175.510 -0.123 0.000 1.016 177 N CA 0.934 53.840 53.050 -0.241 0.000 0.866 177 N CB -0.377 38.100 38.487 -0.018 0.000 0.980 177 N HN 0.224 nan 8.380 nan 0.000 0.430 178 L N 0.885 122.057 121.223 -0.086 0.000 2.046 178 L HA -0.008 4.332 4.340 0.000 0.000 0.208 178 L C 2.020 178.853 176.870 -0.061 0.000 1.077 178 L CA 1.494 56.259 54.840 -0.126 0.000 0.747 178 L CB -0.812 41.166 42.059 -0.135 0.000 0.896 178 L HN 0.119 nan 8.230 nan 0.000 0.432 179 A N -0.421 122.410 122.820 0.018 0.000 1.902 179 A HA -0.218 4.102 4.320 0.000 0.000 0.217 179 A C 2.424 180.031 177.584 0.039 0.000 1.181 179 A CA 1.787 53.888 52.037 0.107 0.000 0.623 179 A CB -0.561 18.456 19.000 0.028 0.000 0.818 179 A HN 0.496 nan 8.150 nan 0.000 0.443 180 R N -0.435 119.997 120.500 -0.113 0.000 2.081 180 R HA -0.133 4.207 4.340 0.000 0.000 0.235 180 R C 1.654 177.925 176.300 -0.048 0.000 1.131 180 R CA 1.510 57.502 56.100 -0.180 0.000 0.960 180 R CB -0.368 29.573 30.300 -0.599 0.000 0.856 180 R HN 0.469 nan 8.270 nan 0.000 0.436 181 D N -0.066 120.333 120.400 -0.001 0.000 2.117 181 D HA -0.150 4.490 4.640 0.000 0.000 0.197 181 D C 1.654 177.901 176.300 -0.088 0.000 0.987 181 D CA 1.218 55.237 54.000 0.032 0.000 0.829 181 D CB -0.180 40.589 40.800 -0.052 0.000 0.961 181 D HN 0.073 nan 8.370 nan 0.000 0.460 182 F N 1.204 121.160 119.950 0.010 0.000 2.171 182 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 182 F C 2.716 178.445 175.800 -0.120 0.000 1.090 182 F CA 0.745 58.725 58.000 -0.033 0.000 1.293 182 F CB -0.642 38.376 39.000 0.029 0.000 1.013 182 F HN -0.129 nan 8.300 nan 0.000 0.486 183 S N -0.243 115.523 115.700 0.109 0.000 2.371 183 S HA -0.139 4.331 4.470 0.000 0.000 0.224 183 S C 1.796 176.464 174.600 0.113 0.000 1.029 183 S CA 1.022 59.300 58.200 0.131 0.000 0.978 183 S CB -0.339 62.960 63.200 0.165 0.000 0.833 183 S HN 0.348 nan 8.310 nan 0.000 0.466 184 N N 0.711 119.353 118.700 -0.097 0.000 2.459 184 N HA 0.109 4.850 4.740 0.000 0.000 0.181 184 N C 0.396 175.593 175.510 -0.521 0.000 1.046 184 N CA 0.239 53.045 53.050 -0.406 0.000 0.904 184 N CB -0.345 37.487 38.487 -1.091 0.000 0.964 184 N HN 0.332 nan 8.380 nan 0.000 0.444 185 M N 1.901 121.326 119.600 -0.291 0.000 2.260 185 M HA 0.066 4.546 4.480 0.000 0.000 0.348 185 M C -2.263 173.967 176.300 -0.116 0.000 1.342 185 M CA -1.266 54.014 55.300 -0.033 0.000 1.040 185 M CB 0.541 33.188 32.600 0.078 0.000 1.810 185 M HN -0.138 nan 8.290 nan 0.000 0.453 186 P HA 0.088 nan 4.420 nan 0.000 0.268 186 P C -2.218 174.988 177.300 -0.157 0.000 1.205 186 P CA -0.944 62.032 63.100 -0.207 0.000 0.771 186 P CB 0.013 31.524 31.700 -0.314 0.000 0.858 187 P HA -0.161 nan 4.420 nan 0.000 0.223 187 P C 0.755 177.948 177.300 -0.178 0.000 1.151 187 P CA 1.395 64.407 63.100 -0.145 0.000 0.787 187 P CB -0.157 31.452 31.700 -0.152 0.000 0.788 188 N N -0.039 118.549 118.700 -0.186 0.000 2.494 188 N HA -0.035 4.705 4.740 0.000 0.000 0.182 188 N C 1.305 176.737 175.510 -0.130 0.000 1.076 188 N CA 0.627 53.583 53.050 -0.157 0.000 0.908 188 N CB -0.920 37.488 38.487 -0.131 0.000 0.967 188 N HN 0.087 nan 8.380 nan 0.000 0.449 189 V N 0.225 120.078 119.914 -0.103 0.000 2.627 189 V HA 0.161 4.281 4.120 0.000 0.000 0.239 189 V C 0.831 176.906 176.094 -0.032 0.000 1.077 189 V CA 0.089 62.369 62.300 -0.033 0.000 1.103 189 V CB -0.156 31.699 31.823 0.053 0.000 0.802 189 V HN 0.143 nan 8.190 nan 0.000 0.482 190 L N 2.853 124.056 121.223 -0.034 0.000 2.328 190 L HA 0.377 4.717 4.340 0.000 0.000 0.280 190 L C 0.500 177.321 176.870 -0.081 0.000 1.111 190 L CA 0.358 55.190 54.840 -0.014 0.000 0.909 190 L CB 0.144 42.201 42.059 -0.003 0.000 1.277 190 L HN 0.472 nan 8.230 nan 0.000 0.433 191 T N 1.287 115.781 114.554 -0.099 0.000 2.912 191 T HA 0.490 4.840 4.350 0.000 0.000 0.280 191 T C -1.825 172.885 174.700 0.016 0.000 0.989 191 T CA -1.867 60.154 62.100 -0.133 0.000 0.995 191 T CB 1.228 69.872 68.868 -0.373 0.000 1.077 191 T HN 0.230 nan 8.240 nan 0.000 0.531 192 P HA -0.168 nan 4.420 nan 0.000 0.216 192 P C 1.719 179.085 177.300 0.109 0.000 1.153 192 P CA 1.199 64.370 63.100 0.117 0.000 0.858 192 P CB 0.055 31.799 31.700 0.074 0.000 0.789 193 Q N -0.458 119.381 119.800 0.066 0.000 2.020 193 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 193 Q C 2.014 178.052 176.000 0.065 0.000 0.982 193 Q CA 2.766 58.602 55.803 0.054 0.000 0.838 193 Q CB -0.680 28.090 28.738 0.053 0.000 0.899 193 Q HN 0.282 nan 8.270 nan 0.000 0.423 194 T N -1.265 113.332 114.554 0.072 0.000 2.867 194 T HA -0.138 4.213 4.350 0.000 0.000 0.268 194 T C 1.618 176.428 174.700 0.184 0.000 1.057 194 T CA 0.898 63.058 62.100 0.100 0.000 1.136 194 T CB -0.512 68.401 68.868 0.076 0.000 0.874 194 T HN 0.304 nan 8.240 nan 0.000 0.466 195 F N 3.027 122.976 119.950 -0.002 0.000 2.102 195 F HA 0.208 4.736 4.527 0.000 0.000 0.298 195 F C 2.634 178.390 175.800 -0.073 0.000 1.105 195 F CA 0.409 58.379 58.000 -0.049 0.000 1.239 195 F CB -1.185 37.756 39.000 -0.099 0.000 0.991 195 F HN 0.287 nan 8.300 nan 0.000 0.474 196 A N 0.072 122.825 122.820 -0.111 0.000 1.877 196 A HA -0.212 4.108 4.320 0.000 0.000 0.216 196 A C 2.163 179.697 177.584 -0.084 0.000 1.186 196 A CA 1.847 53.772 52.037 -0.186 0.000 0.620 196 A CB -0.960 17.987 19.000 -0.089 0.000 0.822 196 A HN 0.529 nan 8.150 nan 0.000 0.443 197 E N -0.310 119.891 120.200 0.001 0.000 2.110 197 E HA -0.199 4.151 4.350 0.000 0.000 0.193 197 E C 1.475 178.116 176.600 0.067 0.000 0.988 197 E CA 1.230 57.653 56.400 0.038 0.000 0.804 197 E CB -0.195 29.538 29.700 0.055 0.000 0.745 197 E HN 0.536 nan 8.360 nan 0.000 0.458 198 D N 0.393 120.858 120.400 0.108 0.000 2.144 198 D HA -0.102 4.538 4.640 0.000 0.000 0.200 198 D C 1.866 178.272 176.300 0.176 0.000 0.978 198 D CA 0.765 54.885 54.000 0.199 0.000 0.833 198 D CB -0.071 40.984 40.800 0.425 0.000 0.961 198 D HN 0.175 nan 8.370 nan 0.000 0.470 199 I N 0.054 120.639 120.570 0.025 0.000 2.252 199 I HA -0.210 3.960 4.170 0.000 0.000 0.245 199 I C 2.319 178.536 176.117 0.167 0.000 1.102 199 I CA 0.481 61.798 61.300 0.029 0.000 1.385 199 I CB -0.129 37.762 38.000 -0.182 0.000 1.064 199 I HN -0.107 nan 8.210 nan 0.000 0.414 200 V N 1.314 121.289 119.914 0.101 0.000 2.255 200 V HA -0.301 3.820 4.120 0.000 0.000 0.247 200 V C 2.176 178.342 176.094 0.120 0.000 1.051 200 V CA 2.083 64.453 62.300 0.117 0.000 1.018 200 V CB -0.829 31.032 31.823 0.064 0.000 0.641 200 V HN 0.462 nan 8.190 nan 0.000 0.445 201 N N -0.582 118.176 118.700 0.096 0.000 2.223 201 N HA -0.182 4.558 4.740 0.000 0.000 0.185 201 N C 1.810 177.352 175.510 0.054 0.000 1.016 201 N CA 1.718 54.812 53.050 0.073 0.000 0.863 201 N CB -0.490 38.039 38.487 0.070 0.000 0.983 201 N HN 0.731 nan 8.380 nan 0.000 0.429 202 H N -0.485 118.553 119.070 -0.054 0.000 2.357 202 H HA 0.024 4.580 4.556 0.000 0.000 0.301 202 H C 0.809 175.982 175.328 -0.257 0.000 1.082 202 H CA 1.492 57.416 56.048 -0.206 0.000 1.342 202 H CB -0.163 29.390 29.762 -0.349 0.000 1.389 202 H HN 0.064 nan 8.280 nan 0.000 0.511 203 F N 0.446 120.407 119.950 0.018 0.000 2.692 203 F HA 0.230 4.757 4.527 -0.000 0.000 0.303 203 F C 2.071 177.851 175.800 -0.033 0.000 1.114 203 F CA 0.022 57.999 58.000 -0.039 0.000 1.361 203 F CB -0.048 38.979 39.000 0.044 0.000 1.063 203 F HN 0.108 nan 8.300 nan 0.000 0.550 204 K N 0.564 121.022 120.400 0.096 0.000 2.032 204 K HA -0.155 4.165 4.320 0.000 0.000 0.209 204 K C 0.985 177.614 176.600 0.048 0.000 1.048 204 K CA 1.489 57.817 56.287 0.069 0.000 0.927 204 K CB 0.007 32.530 32.500 0.037 0.000 0.712 204 K HN 0.109 nan 8.250 nan 0.000 0.441 205 N N 0.926 119.638 118.700 0.020 0.000 2.279 205 N HA 0.005 4.745 4.740 0.000 0.000 0.226 205 N C -0.410 175.115 175.510 0.024 0.000 1.126 205 N CA 0.256 53.314 53.050 0.013 0.000 0.846 205 N CB 0.977 39.459 38.487 -0.009 0.000 1.050 205 N HN 0.352 nan 8.380 nan 0.000 0.502 206 T N -3.516 111.075 114.554 0.062 0.000 2.919 206 T HA 0.321 4.671 4.350 0.000 0.000 0.282 206 T C 1.084 175.837 174.700 0.088 0.000 1.020 206 T CA -0.641 61.511 62.100 0.086 0.000 0.994 206 T CB 2.151 71.118 68.868 0.163 0.000 1.180 206 T HN -0.197 nan 8.240 nan 0.000 0.566 207 K N -0.379 120.082 120.400 0.101 0.000 2.439 207 K HA 0.156 4.476 4.320 0.000 0.000 0.197 207 K C 0.110 176.768 176.600 0.095 0.000 1.041 207 K CA 0.158 56.504 56.287 0.100 0.000 0.970 207 K CB -0.152 32.437 32.500 0.148 0.000 0.773 207 K HN 0.451 nan 8.250 nan 0.000 0.479 208 V N 3.531 123.487 119.914 0.069 0.000 2.455 208 V HA 0.078 4.198 4.120 0.000 0.000 0.273 208 V C 0.000 176.052 176.094 -0.070 0.000 1.045 208 V CA -0.342 61.911 62.300 -0.079 0.000 0.976 208 V CB 1.134 32.662 31.823 -0.492 0.000 0.993 208 V HN 0.088 nan 8.190 nan 0.000 0.475 209 K N 4.020 124.381 120.400 -0.065 0.000 2.143 209 K HA 0.629 4.949 4.320 0.000 0.000 0.272 209 K C -0.795 175.776 176.600 -0.048 0.000 1.001 209 K CA -0.471 55.800 56.287 -0.026 0.000 0.915 209 K CB 2.147 34.644 32.500 -0.006 0.000 1.047 209 K HN 0.410 nan 8.250 nan 0.000 0.458 210 V N 1.957 121.872 119.914 0.003 0.000 2.531 210 V HA 0.173 4.293 4.120 0.000 0.000 0.301 210 V C -0.749 175.359 176.094 0.023 0.000 1.034 210 V CA -0.925 61.381 62.300 0.010 0.000 0.865 210 V CB 1.885 33.746 31.823 0.063 0.000 0.995 210 V HN 0.725 nan 8.190 nan 0.000 0.424 211 D N 3.236 123.649 120.400 0.021 0.000 2.375 211 D HA 0.625 5.265 4.640 0.000 0.000 0.247 211 D C -1.071 175.230 176.300 0.002 0.000 1.061 211 D CA -0.239 53.779 54.000 0.030 0.000 0.834 211 D CB 2.090 42.930 40.800 0.067 0.000 1.247 211 D HN 0.301 nan 8.370 nan 0.000 0.489 212 V N 4.296 124.205 119.914 -0.008 0.000 2.417 212 V HA 0.353 4.473 4.120 0.000 0.000 0.291 212 V C -0.050 176.017 176.094 -0.045 0.000 1.024 212 V CA -0.840 61.438 62.300 -0.037 0.000 0.861 212 V CB 1.537 33.343 31.823 -0.029 0.000 0.985 212 V HN 0.492 nan 8.190 nan 0.000 0.436 213 K N 4.068 124.411 120.400 -0.095 0.000 2.292 213 K HA 0.326 4.646 4.320 0.000 0.000 0.270 213 K C -0.181 176.360 176.600 -0.099 0.000 1.062 213 K CA -0.619 55.593 56.287 -0.124 0.000 0.916 213 K CB 0.558 32.901 32.500 -0.262 0.000 1.166 213 K HN 0.903 nan 8.250 nan 0.000 0.458 214 D N 2.071 122.448 120.400 -0.039 0.000 2.398 214 D HA -0.136 4.504 4.640 0.000 0.000 0.247 214 D C 1.016 177.345 176.300 0.048 0.000 1.227 214 D CA -0.138 53.872 54.000 0.016 0.000 0.980 214 D CB 0.284 41.107 40.800 0.038 0.000 1.106 214 D HN 0.431 nan 8.370 nan 0.000 0.493 215 Y N -0.090 120.187 120.300 -0.037 0.000 2.128 215 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 215 Y C 1.846 177.737 175.900 -0.014 0.000 1.154 215 Y CA 2.345 60.428 58.100 -0.029 0.000 1.149 215 Y CB -0.484 37.970 38.460 -0.010 0.000 0.976 215 Y HN 0.509 nan 8.280 nan 0.000 0.505 216 D N -1.416 118.939 120.400 -0.076 0.000 2.178 216 D HA -0.124 4.516 4.640 0.000 0.000 0.202 216 D C 1.967 178.203 176.300 -0.107 0.000 0.974 216 D CA 1.775 55.686 54.000 -0.148 0.000 0.841 216 D CB -0.045 40.729 40.800 -0.044 0.000 0.953 216 D HN 0.399 nan 8.370 nan 0.000 0.478 217 T N 0.065 114.584 114.554 -0.058 0.000 2.821 217 T HA -0.051 4.299 4.350 0.000 0.000 0.267 217 T C 2.115 176.799 174.700 -0.028 0.000 1.046 217 T CA 0.483 62.564 62.100 -0.032 0.000 1.139 217 T CB -0.166 68.686 68.868 -0.026 0.000 0.871 217 T HN 0.141 nan 8.240 nan 0.000 0.454 218 L N 1.485 122.654 121.223 -0.090 0.000 1.989 218 L HA -0.133 4.207 4.340 0.000 0.000 0.211 218 L C 2.913 179.823 176.870 0.066 0.000 1.071 218 L CA 1.463 56.264 54.840 -0.066 0.000 0.749 218 L CB -1.007 40.980 42.059 -0.120 0.000 0.890 218 L HN 0.257 nan 8.230 nan 0.000 0.431 219 V N -2.967 116.885 119.914 -0.104 0.000 2.427 219 V HA -0.170 3.950 4.120 0.000 0.000 0.248 219 V C 2.500 178.584 176.094 -0.018 0.000 1.051 219 V CA 1.833 64.075 62.300 -0.096 0.000 1.048 219 V CB -0.815 30.851 31.823 -0.262 0.000 0.666 219 V HN 0.553 nan 8.190 nan 0.000 0.456 220 S N -0.065 115.626 115.700 -0.014 0.000 2.461 220 S HA -0.013 4.457 4.470 0.000 0.000 0.228 220 S C 1.720 176.351 174.600 0.052 0.000 1.005 220 S CA 1.060 59.267 58.200 0.012 0.000 0.942 220 S CB -0.465 62.736 63.200 0.002 0.000 0.776 220 S HN 0.750 nan 8.310 nan 0.000 0.514 221 E N 0.917 121.183 120.200 0.110 0.000 2.489 221 E HA 0.252 4.602 4.350 0.000 0.000 0.193 221 E C 0.923 177.574 176.600 0.085 0.000 1.057 221 E CA 0.181 56.672 56.400 0.151 0.000 0.866 221 E CB -0.016 29.858 29.700 0.289 0.000 0.916 221 E HN 0.720 nan 8.360 nan 0.000 0.500 222 G N 1.383 110.233 108.800 0.083 0.000 2.142 222 G HA2 -0.259 3.701 3.960 0.000 0.000 0.225 222 G HA3 -0.259 3.701 3.960 0.000 0.000 0.225 222 G C -0.053 174.809 174.900 -0.063 0.000 1.015 222 G CA -0.470 44.629 45.100 -0.002 0.000 0.716 222 G HN 0.222 nan 8.290 nan 0.000 0.508 223 F N 2.115 122.060 119.950 -0.009 0.000 2.651 223 F HA 0.397 4.924 4.527 -0.000 0.000 0.369 223 F C 2.019 177.805 175.800 -0.024 0.000 1.187 223 F CA 0.594 58.586 58.000 -0.013 0.000 1.335 223 F CB 0.196 39.177 39.000 -0.032 0.000 1.707 223 F HN 0.158 nan 8.300 nan 0.000 0.637 224 G N 0.718 109.560 108.800 0.070 0.000 2.440 224 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 224 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 224 G C 1.648 176.531 174.900 -0.029 0.000 1.154 224 G CA 0.564 45.693 45.100 0.047 0.000 0.767 224 G HN 0.485 nan 8.290 nan 0.000 0.552 225 L N -0.496 120.724 121.223 -0.005 0.000 2.072 225 L HA 0.061 4.401 4.340 0.000 0.000 0.205 225 L C 2.655 179.491 176.870 -0.057 0.000 1.079 225 L CA 0.334 55.142 54.840 -0.054 0.000 0.752 225 L CB -0.453 41.609 42.059 0.005 0.000 0.906 225 L HN 0.210 nan 8.230 nan 0.000 0.436 226 L N 0.100 121.347 121.223 0.040 0.000 2.083 226 L HA -0.230 4.110 4.340 0.000 0.000 0.209 226 L C 2.582 179.474 176.870 0.037 0.000 1.083 226 L CA 1.713 56.585 54.840 0.054 0.000 0.752 226 L CB -0.735 41.390 42.059 0.111 0.000 0.899 226 L HN 0.296 nan 8.230 nan 0.000 0.433 227 Q N -0.661 119.169 119.800 0.049 0.000 2.050 227 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 227 Q C 2.121 178.098 176.000 -0.039 0.000 0.980 227 Q CA 1.951 57.805 55.803 0.085 0.000 0.840 227 Q CB -0.218 28.556 28.738 0.059 0.000 0.898 227 Q HN 0.622 nan 8.270 nan 0.000 0.424 228 A N 0.139 122.791 122.820 -0.280 0.000 1.908 228 A HA -0.149 4.171 4.320 0.000 0.000 0.218 228 A C 2.210 179.633 177.584 -0.268 0.000 1.181 228 A CA 1.714 53.405 52.037 -0.577 0.000 0.627 228 A CB -0.752 17.371 19.000 -1.461 0.000 0.818 228 A HN 0.323 nan 8.150 nan 0.000 0.445 229 V N -0.650 119.166 119.914 -0.164 0.000 2.379 229 V HA -0.093 4.027 4.120 0.000 0.000 0.245 229 V C 2.543 178.617 176.094 -0.032 0.000 1.044 229 V CA 1.919 64.177 62.300 -0.069 0.000 1.036 229 V CB -0.957 30.843 31.823 -0.038 0.000 0.664 229 V HN 0.623 nan 8.190 nan 0.000 0.453 230 G N 0.253 109.039 108.800 -0.024 0.000 2.986 230 G HA2 -0.050 3.910 3.960 0.000 0.000 0.213 230 G HA3 -0.050 3.910 3.960 0.000 0.000 0.213 230 G C 1.384 176.242 174.900 -0.070 0.000 1.156 230 G CA 0.404 45.486 45.100 -0.030 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.153 120.534 120.400 -0.032 0.000 2.283 231 K HA 0.098 4.418 4.320 0.000 0.000 0.202 231 K C 2.108 178.687 176.600 -0.036 0.000 1.048 231 K CA 1.060 57.329 56.287 -0.029 0.000 0.948 231 K CB -0.197 32.354 32.500 0.085 0.000 0.742 231 K HN 0.066 nan 8.250 nan 0.000 0.458 232 G N 0.896 109.687 108.800 -0.016 0.000 2.744 232 G HA2 -0.097 3.863 3.960 0.000 0.000 0.211 232 G HA3 -0.097 3.863 3.960 0.000 0.000 0.211 232 G C 0.234 175.107 174.900 -0.045 0.000 1.143 232 G CA -0.023 45.073 45.100 -0.007 0.000 0.788 232 G HN 0.343 nan 8.290 nan 0.000 0.534 233 S N -0.944 114.713 115.700 -0.072 0.000 2.651 233 S HA 0.363 4.833 4.470 0.000 0.000 0.291 233 S C 1.299 175.796 174.600 -0.171 0.000 1.141 233 S CA -0.570 57.574 58.200 -0.093 0.000 1.027 233 S CB 1.856 65.033 63.200 -0.040 0.000 1.043 233 S HN 0.198 nan 8.310 nan 0.000 0.530 234 K N 1.185 121.427 120.400 -0.264 0.000 2.097 234 K HA -0.036 4.284 4.320 0.000 0.000 0.205 234 K C 0.045 176.393 176.600 -0.419 0.000 1.050 234 K CA 1.020 57.078 56.287 -0.382 0.000 0.938 234 K CB -0.169 32.018 32.500 -0.521 0.000 0.718 234 K HN 0.688 nan 8.250 nan 0.000 0.442 235 H N 2.088 121.103 119.070 -0.091 0.000 2.820 235 H HA 0.131 4.687 4.556 0.000 0.000 0.278 235 H C -0.285 174.961 175.328 -0.135 0.000 1.142 235 H CA -0.327 55.667 56.048 -0.089 0.000 1.346 235 H CB 0.486 30.217 29.762 -0.052 0.000 1.438 235 H HN -0.026 nan 8.280 nan 0.000 0.473 236 K N 3.908 124.222 120.400 -0.143 0.000 2.276 236 K HA 0.154 4.474 4.320 0.000 0.000 0.259 236 K C -2.097 174.415 176.600 -0.147 0.000 1.001 236 K CA -1.733 54.348 56.287 -0.344 0.000 0.927 236 K CB 0.326 32.364 32.500 -0.769 0.000 0.969 236 K HN 0.408 nan 8.250 nan 0.000 0.490 237 P HA 0.110 nan 4.420 nan 0.000 0.271 237 P C -0.351 176.970 177.300 0.035 0.000 1.233 237 P CA -0.017 63.088 63.100 0.008 0.000 0.789 237 P CB 0.673 32.401 31.700 0.048 0.000 0.951 238 R N 0.343 120.846 120.500 0.005 0.000 2.771 238 R HA 0.584 4.924 4.340 0.000 0.000 0.274 238 R C -0.962 175.277 176.300 -0.103 0.000 0.987 238 R CA -1.099 54.978 56.100 -0.038 0.000 0.908 238 R CB 1.522 31.811 30.300 -0.019 0.000 1.213 238 R HN 0.423 nan 8.270 nan 0.000 0.468 239 L N 1.552 122.659 121.223 -0.194 0.000 2.325 239 L HA 0.477 4.817 4.340 0.000 0.000 0.281 239 L C -1.120 175.644 176.870 -0.177 0.000 1.004 239 L CA -0.614 54.077 54.840 -0.248 0.000 0.823 239 L CB 1.906 43.645 42.059 -0.534 0.000 1.236 239 L HN 0.306 nan 8.230 nan 0.000 0.415 240 V N 3.646 123.489 119.914 -0.119 0.000 2.370 240 V HA 0.504 4.625 4.120 0.000 0.000 0.283 240 V C -0.023 176.048 176.094 -0.037 0.000 1.023 240 V CA -0.468 61.774 62.300 -0.097 0.000 0.857 240 V CB 1.539 33.266 31.823 -0.160 0.000 0.985 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 6.617 121.172 114.554 0.002 0.000 2.771 241 T HA 0.682 5.032 4.350 0.000 0.000 0.281 241 T C -0.273 174.417 174.700 -0.015 0.000 0.982 241 T CA -0.106 62.025 62.100 0.051 0.000 0.978 241 T CB 0.861 69.838 68.868 0.181 0.000 0.930 241 T HN 0.408 nan 8.240 nan 0.000 0.447 242 I N 3.731 124.264 120.570 -0.063 0.000 2.410 242 I HA 0.356 4.526 4.170 0.000 0.000 0.286 242 I C 0.366 176.405 176.117 -0.130 0.000 1.009 242 I CA -0.758 60.469 61.300 -0.121 0.000 1.111 242 I CB 1.752 39.654 38.000 -0.165 0.000 1.262 242 I HN 0.634 nan 8.210 nan 0.000 0.443 243 T N 2.416 116.902 114.554 -0.113 0.000 2.823 243 T HA 0.543 4.893 4.350 0.000 0.000 0.279 243 T C -0.999 173.688 174.700 -0.022 0.000 0.998 243 T CA -0.768 61.283 62.100 -0.082 0.000 0.994 243 T CB 1.631 70.460 68.868 -0.066 0.000 0.960 243 T HN 0.415 nan 8.240 nan 0.000 0.448 244 Y N 2.737 122.956 120.300 -0.135 0.000 2.329 244 Y HA 0.459 5.009 4.550 0.000 0.000 0.328 244 Y C -1.133 174.724 175.900 -0.071 0.000 0.992 244 Y CA -1.282 56.751 58.100 -0.112 0.000 1.151 244 Y CB 1.466 39.852 38.460 -0.124 0.000 1.150 244 Y HN 0.702 nan 8.280 nan 0.000 0.450 245 N N 4.632 122.997 118.700 -0.558 0.000 2.801 245 N HA 0.191 4.931 4.740 0.000 0.000 0.235 245 N C 0.675 175.758 175.510 -0.712 0.000 1.069 245 N CA 0.319 53.068 53.050 -0.501 0.000 0.946 245 N CB 1.650 39.992 38.487 -0.242 0.000 1.212 245 N HN 1.076 nan 8.380 nan 0.000 0.509 246 G N 0.872 109.120 108.800 -0.921 0.000 2.712 246 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 246 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 246 G C 1.271 176.025 174.900 -0.243 0.000 1.142 246 G CA 0.480 45.193 45.100 -0.645 0.000 0.789 246 G HN 0.462 nan 8.290 nan 0.000 0.535 247 K N -0.532 119.747 120.400 -0.202 0.000 2.485 247 K HA 0.308 4.628 4.320 0.000 0.000 0.200 247 K C 0.020 176.560 176.600 -0.101 0.000 1.344 247 K CA 0.587 56.805 56.287 -0.115 0.000 0.948 247 K CB 0.641 33.091 32.500 -0.082 0.000 1.454 247 K HN 0.298 nan 8.250 nan 0.000 0.502 248 D N -0.817 119.518 120.400 -0.107 0.000 2.779 248 D HA 0.146 4.786 4.640 0.000 0.000 0.331 248 D C -0.178 176.074 176.300 -0.081 0.000 1.331 248 D CA -0.948 53.002 54.000 -0.083 0.000 0.866 248 D CB 1.160 41.925 40.800 -0.058 0.000 1.409 248 D HN -0.067 nan 8.370 nan 0.000 0.486 249 K N -1.441 118.924 120.400 -0.058 0.000 2.262 249 K HA 0.079 4.399 4.320 0.000 0.000 0.200 249 K C -0.486 176.095 176.600 -0.033 0.000 1.049 249 K CA 0.439 56.699 56.287 -0.046 0.000 0.979 249 K CB 0.189 32.668 32.500 -0.035 0.000 0.773 249 K HN 0.334 nan 8.250 nan 0.000 0.474 250 D N 1.400 121.781 120.400 -0.032 0.000 2.483 250 D HA 0.163 4.803 4.640 0.000 0.000 0.281 250 D C -1.268 175.018 176.300 -0.023 0.000 1.174 250 D CA 0.062 54.048 54.000 -0.023 0.000 0.938 250 D CB 1.181 41.968 40.800 -0.021 0.000 1.002 250 D HN 0.128 nan 8.370 nan 0.000 0.501 251 E N 0.171 120.357 120.200 -0.022 0.000 2.381 251 E HA 0.477 4.827 4.350 0.000 0.000 0.286 251 E C -1.158 175.436 176.600 -0.010 0.000 0.960 251 E CA -0.770 55.618 56.400 -0.019 0.000 0.793 251 E CB 1.692 31.376 29.700 -0.027 0.000 1.225 251 E HN 0.201 nan 8.360 nan 0.000 0.420 252 A N 5.342 128.161 122.820 -0.001 0.000 2.563 252 A HA 0.211 4.531 4.320 0.000 0.000 0.256 252 A C -2.076 175.518 177.584 0.016 0.000 1.056 252 A CA -0.385 51.659 52.037 0.011 0.000 0.775 252 A CB -0.549 18.459 19.000 0.013 0.000 0.973 252 A HN 0.359 nan 8.150 nan 0.000 0.516 253 P HA 0.402 nan 4.420 nan 0.000 0.276 253 P C -0.533 176.794 177.300 0.044 0.000 1.261 253 P CA -0.410 62.699 63.100 0.016 0.000 0.800 253 P CB 0.728 32.420 31.700 -0.013 0.000 1.066 254 I N 0.468 121.081 120.570 0.072 0.000 2.315 254 I HA 0.326 4.496 4.170 0.000 0.000 0.291 254 I C 0.636 176.802 176.117 0.082 0.000 1.006 254 I CA -0.721 60.655 61.300 0.125 0.000 1.265 254 I CB 1.082 39.224 38.000 0.237 0.000 1.387 254 I HN 0.304 nan 8.210 nan 0.000 0.475 255 A N 8.310 131.163 122.820 0.054 0.000 2.309 255 A HA 0.671 4.991 4.320 0.000 0.000 0.290 255 A C -0.475 177.157 177.584 0.080 0.000 1.206 255 A CA -0.305 51.745 52.037 0.021 0.000 0.850 255 A CB 0.114 19.102 19.000 -0.019 0.000 1.118 255 A HN 0.713 nan 8.150 nan 0.000 0.523 256 L N 4.089 125.379 121.223 0.112 0.000 2.316 256 L HA 0.421 4.761 4.340 0.000 0.000 0.280 256 L C -0.808 176.189 176.870 0.212 0.000 1.006 256 L CA -0.708 54.268 54.840 0.228 0.000 0.836 256 L CB 1.579 43.783 42.059 0.241 0.000 1.221 256 L HN 0.403 nan 8.230 nan 0.000 0.418 257 V N 1.969 122.033 119.914 0.250 0.000 2.427 257 V HA 0.737 4.857 4.120 0.000 0.000 0.286 257 V C 0.529 176.813 176.094 0.316 0.000 1.034 257 V CA -0.432 62.004 62.300 0.228 0.000 0.893 257 V CB 1.645 33.573 31.823 0.176 0.000 0.982 257 V HN 0.833 nan 8.190 nan 0.000 0.452 258 G N 2.860 111.812 108.800 0.254 0.000 2.566 258 G HA2 0.509 4.469 3.960 0.000 0.000 0.311 258 G HA3 0.509 4.469 3.960 0.000 0.000 0.311 258 G C -0.894 174.132 174.900 0.209 0.000 1.322 258 G CA -0.750 44.508 45.100 0.262 0.000 0.969 258 G HN 0.643 nan 8.290 nan 0.000 0.490 259 K N 1.435 121.961 120.400 0.210 0.000 2.349 259 K HA 0.361 4.681 4.320 0.000 0.000 0.289 259 K C 0.681 177.364 176.600 0.139 0.000 1.064 259 K CA -0.253 56.131 56.287 0.162 0.000 0.947 259 K CB 0.478 33.073 32.500 0.158 0.000 1.007 259 K HN 0.462 nan 8.250 nan 0.000 0.478 260 G N 6.206 115.085 108.800 0.131 0.000 4.486 260 G HA2 0.194 4.154 3.960 0.000 0.000 0.306 260 G HA3 0.194 4.154 3.960 0.000 0.000 0.306 260 G C -0.027 174.911 174.900 0.063 0.000 1.331 260 G CA -0.471 44.707 45.100 0.131 0.000 1.113 260 G HN 0.549 nan 8.290 nan 0.000 0.594 261 I N 3.149 123.738 120.570 0.033 0.000 2.389 261 I HA 0.026 4.196 4.170 0.000 0.000 0.295 261 I C 2.007 178.106 176.117 -0.030 0.000 1.117 261 I CA 0.228 61.533 61.300 0.007 0.000 1.317 261 I CB -0.107 37.892 38.000 -0.002 0.000 1.431 261 I HN 0.275 nan 8.210 nan 0.000 0.521 262 T N 3.485 118.023 114.554 -0.027 0.000 2.833 262 T HA -0.167 4.183 4.350 0.000 0.000 0.269 262 T C 0.374 175.099 174.700 0.042 0.000 1.054 262 T CA 1.094 63.160 62.100 -0.057 0.000 1.135 262 T CB -0.068 68.764 68.868 -0.060 0.000 0.869 262 T HN 0.438 nan 8.240 nan 0.000 0.466 263 Y N 0.314 120.566 120.300 -0.081 0.000 2.482 263 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 263 Y C -2.141 173.726 175.900 -0.054 0.000 1.091 263 Y CA -1.828 56.224 58.100 -0.079 0.000 1.027 263 Y CB 2.064 40.475 38.460 -0.082 0.000 1.306 263 Y HN -0.005 nan 8.280 nan 0.000 0.446 264 D N 2.303 122.358 120.400 -0.574 0.000 2.462 264 D HA 0.241 4.882 4.640 0.000 0.000 0.245 264 D C 0.232 176.286 176.300 -0.410 0.000 1.122 264 D CA 0.024 53.821 54.000 -0.338 0.000 0.864 264 D CB 1.387 42.044 40.800 -0.237 0.000 1.098 264 D HN 0.492 nan 8.370 nan 0.000 0.541 265 S N 2.115 117.745 115.700 -0.118 0.000 2.501 265 S HA 0.273 4.743 4.470 0.000 0.000 0.220 265 S C 1.683 176.249 174.600 -0.055 0.000 0.997 265 S CA 0.572 58.760 58.200 -0.020 0.000 0.919 265 S CB 0.245 63.503 63.200 0.097 0.000 0.778 265 S HN 0.803 nan 8.310 nan 0.000 0.523 266 G N 0.504 109.265 108.800 -0.066 0.000 2.213 266 G HA2 0.179 4.139 3.960 0.000 0.000 0.236 266 G HA3 0.179 4.139 3.960 0.000 0.000 0.236 266 G C 1.167 176.047 174.900 -0.033 0.000 0.991 266 G CA 0.248 45.316 45.100 -0.054 0.000 0.629 266 G HN 1.771 nan 8.290 nan 0.000 0.517 267 G N -0.673 108.105 108.800 -0.037 0.000 2.539 267 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 267 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 267 G C 0.532 175.391 174.900 -0.068 0.000 1.233 267 G CA 0.623 45.701 45.100 -0.038 0.000 0.936 267 G HN 1.036 nan 8.290 nan 0.000 0.571 268 Y N 1.309 121.609 120.300 0.000 0.000 2.403 268 Y HA 0.111 4.660 4.550 -0.001 0.000 0.291 268 Y C 2.711 178.602 175.900 -0.016 0.000 1.143 268 Y CA 1.750 59.848 58.100 -0.002 0.000 1.257 268 Y CB 0.064 38.527 38.460 0.005 0.000 0.984 268 Y HN 0.277 nan 8.280 nan 0.000 0.550 269 S N 1.140 116.899 115.700 0.098 0.000 4.183 269 S HA 0.135 4.605 4.470 0.000 0.000 0.195 269 S C 0.204 174.799 174.600 -0.009 0.000 1.421 269 S CA -0.358 57.855 58.200 0.021 0.000 0.920 269 S CB -1.116 62.065 63.200 -0.031 0.000 1.525 269 S HN 0.231 nan 8.310 nan 0.000 0.447 270 I N 2.191 122.757 120.570 -0.006 0.000 2.752 270 I HA 0.033 4.203 4.170 0.000 0.000 0.287 270 I C 0.425 176.527 176.117 -0.025 0.000 1.188 270 I CA -0.093 61.191 61.300 -0.027 0.000 1.427 270 I CB 0.499 38.480 38.000 -0.033 0.000 1.365 270 I HN 0.278 nan 8.210 nan 0.000 0.585 271 K N 4.518 124.900 120.400 -0.030 0.000 2.138 271 K HA 0.214 4.534 4.320 0.000 0.000 0.251 271 K C 0.231 176.821 176.600 -0.017 0.000 1.015 271 K CA -0.353 55.917 56.287 -0.029 0.000 0.917 271 K CB 0.663 33.138 32.500 -0.042 0.000 1.021 271 K HN 0.715 nan 8.250 nan 0.000 0.485 272 T N -1.359 113.187 114.554 -0.013 0.000 2.726 272 T HA 0.098 4.448 4.350 0.000 0.000 0.294 272 T C 1.101 175.799 174.700 -0.004 0.000 1.013 272 T CA -0.415 61.681 62.100 -0.007 0.000 0.996 272 T CB 0.669 69.534 68.868 -0.005 0.000 1.016 272 T HN 0.452 nan 8.240 nan 0.000 0.529 273 K N 0.579 120.979 120.400 -0.000 0.000 2.001 273 K HA -0.151 4.169 4.320 0.000 0.000 0.214 273 K C 2.223 178.826 176.600 0.004 0.000 1.050 273 K CA 1.864 58.153 56.287 0.003 0.000 0.934 273 K CB -0.315 32.187 32.500 0.003 0.000 0.718 273 K HN 0.511 nan 8.250 nan 0.000 0.443 274 N N 0.105 118.806 118.700 0.003 0.000 2.381 274 N HA -0.084 4.656 4.740 0.000 0.000 0.182 274 N C 1.738 177.248 175.510 0.000 0.000 1.025 274 N CA 1.094 54.146 53.050 0.004 0.000 0.888 274 N CB -0.399 38.091 38.487 0.005 0.000 0.965 274 N HN 0.329 nan 8.380 nan 0.000 0.438 275 G N 0.498 109.294 108.800 -0.006 0.000 2.422 275 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 275 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 275 G C 1.479 176.358 174.900 -0.035 0.000 1.140 275 G CA 0.216 45.305 45.100 -0.018 0.000 0.775 275 G HN 0.220 nan 8.290 nan 0.000 0.545 276 M N 0.768 120.353 119.600 -0.025 0.000 2.447 276 M HA 0.231 4.711 4.480 0.000 0.000 0.264 276 M C 1.631 177.920 176.300 -0.018 0.000 1.095 276 M CA -0.050 55.230 55.300 -0.034 0.000 1.125 276 M CB 0.013 32.635 32.600 0.037 0.000 1.389 276 M HN 0.214 nan 8.290 nan 0.000 0.459 277 A N 1.441 124.262 122.820 0.001 0.000 2.540 277 A HA 0.152 4.472 4.320 0.000 0.000 0.239 277 A C 1.228 178.808 177.584 -0.006 0.000 1.061 277 A CA 0.905 52.947 52.037 0.008 0.000 0.758 277 A CB -0.448 18.562 19.000 0.017 0.000 0.991 277 A HN 0.770 nan 8.150 nan 0.000 0.502 278 T N -0.009 114.527 114.554 -0.030 0.000 4.331 278 T HA -0.187 4.163 4.350 0.000 0.000 0.323 278 T C 0.529 175.153 174.700 -0.126 0.000 0.836 278 T CA 1.546 63.604 62.100 -0.070 0.000 1.985 278 T CB -2.101 66.893 68.868 0.209 0.000 1.919 278 T HN 0.714 nan 8.240 nan 0.000 0.905 279 M N 0.534 120.015 119.600 -0.198 0.000 2.561 279 M HA 0.163 4.643 4.480 0.000 0.000 0.238 279 M C 2.097 178.182 176.300 -0.358 0.000 1.131 279 M CA 1.217 56.315 55.300 -0.337 0.000 1.046 279 M CB -0.410 31.819 32.600 -0.618 0.000 1.532 279 M HN 0.835 nan 8.290 nan 0.000 0.497 280 K N -0.915 119.312 120.400 -0.288 0.000 2.365 280 K HA -0.061 4.259 4.320 0.000 0.000 0.199 280 K C 0.795 177.237 176.600 -0.264 0.000 1.045 280 K CA 1.041 57.181 56.287 -0.246 0.000 0.962 280 K CB -0.333 31.960 32.500 -0.345 0.000 0.759 280 K HN 0.074 nan 8.250 nan 0.000 0.469 281 F N 1.777 121.682 119.950 -0.075 0.000 2.731 281 F HA 0.112 4.639 4.527 0.000 0.000 0.304 281 F C 0.889 176.647 175.800 -0.071 0.000 1.133 281 F CA -0.332 57.624 58.000 -0.074 0.000 1.380 281 F CB -0.191 38.772 39.000 -0.061 0.000 1.079 281 F HN 0.067 nan 8.300 nan 0.000 0.550 282 D N 0.280 120.702 120.400 0.036 0.000 2.349 282 D HA -0.042 4.598 4.640 0.000 0.000 0.224 282 D C 1.538 177.846 176.300 0.014 0.000 1.029 282 D CA 0.651 54.655 54.000 0.006 0.000 0.879 282 D CB 0.042 40.798 40.800 -0.072 0.000 0.906 282 D HN 0.215 nan 8.370 nan 0.000 0.528 283 M N -2.711 116.889 119.600 0.001 0.000 2.412 283 M HA 0.320 4.800 4.480 0.000 0.000 0.315 283 M C 1.280 177.586 176.300 0.010 0.000 1.092 283 M CA -0.356 54.929 55.300 -0.026 0.000 0.974 283 M CB -0.598 31.897 32.600 -0.175 0.000 1.437 283 M HN -0.191 nan 8.290 nan 0.000 0.524 284 C N 1.536 120.872 119.300 0.061 0.000 2.403 284 C HA -0.063 4.397 4.460 0.000 0.000 0.277 284 C C 2.853 177.893 174.990 0.084 0.000 1.248 284 C CA 1.813 60.873 59.018 0.070 0.000 1.762 284 C CB -1.550 26.226 27.740 0.060 0.000 2.014 284 C HN 0.848 nan 8.230 nan 0.000 0.486 285 G N 0.255 109.129 108.800 0.123 0.000 2.446 285 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 285 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 285 G C 1.881 176.876 174.900 0.159 0.000 1.168 285 G CA 1.162 46.372 45.100 0.184 0.000 0.771 285 G HN 0.633 nan 8.290 nan 0.000 0.551 286 A N 1.074 123.991 122.820 0.161 0.000 1.898 286 A HA 0.307 4.627 4.320 0.000 0.000 0.216 286 A C 2.830 180.524 177.584 0.183 0.000 1.181 286 A CA 2.224 54.377 52.037 0.193 0.000 0.620 286 A CB -0.802 18.376 19.000 0.297 0.000 0.819 286 A HN 0.821 nan 8.150 nan 0.000 0.442 287 A N 0.401 123.321 122.820 0.167 0.000 1.902 287 A HA -0.207 4.114 4.320 0.000 0.000 0.217 287 A C 1.864 179.508 177.584 0.101 0.000 1.181 287 A CA 1.947 54.089 52.037 0.175 0.000 0.623 287 A CB -0.640 18.454 19.000 0.157 0.000 0.818 287 A HN 0.537 nan 8.150 nan 0.000 0.443 288 N N -0.054 118.658 118.700 0.020 0.000 2.244 288 N HA -0.073 4.667 4.740 0.000 0.000 0.183 288 N C 1.547 176.951 175.510 -0.177 0.000 1.016 288 N CA 1.289 54.285 53.050 -0.090 0.000 0.866 288 N CB -0.499 37.901 38.487 -0.146 0.000 0.980 288 N HN 0.260 nan 8.380 nan 0.000 0.430 289 V N 0.428 120.256 119.914 -0.142 0.000 2.295 289 V HA -0.159 3.961 4.120 0.000 0.000 0.246 289 V C 2.311 178.388 176.094 -0.029 0.000 1.049 289 V CA 1.113 63.339 62.300 -0.124 0.000 1.024 289 V CB -0.478 31.347 31.823 0.003 0.000 0.648 289 V HN 0.069 nan 8.190 nan 0.000 0.447 290 V N 0.970 120.906 119.914 0.037 0.000 2.332 290 V HA -0.222 3.898 4.120 0.000 0.000 0.248 290 V C 2.635 178.813 176.094 0.141 0.000 1.055 290 V CA 2.256 64.630 62.300 0.124 0.000 1.038 290 V CB -1.482 30.412 31.823 0.117 0.000 0.651 290 V HN 0.618 nan 8.190 nan 0.000 0.450 291 G N -0.157 108.683 108.800 0.068 0.000 2.418 291 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 291 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 291 G C 1.582 176.480 174.900 -0.003 0.000 1.158 291 G CA 1.100 46.218 45.100 0.030 0.000 0.771 291 G HN 0.493 nan 8.290 nan 0.000 0.545 292 I N 0.521 121.056 120.570 -0.058 0.000 2.179 292 I HA -0.154 4.016 4.170 0.000 0.000 0.242 292 I C 2.651 178.740 176.117 -0.046 0.000 1.088 292 I CA 0.922 62.177 61.300 -0.075 0.000 1.357 292 I CB -0.188 37.730 38.000 -0.137 0.000 1.051 292 I HN 0.147 nan 8.210 nan 0.000 0.409 293 I N 0.406 120.958 120.570 -0.030 0.000 2.315 293 I HA -0.266 3.904 4.170 0.000 0.000 0.248 293 I C 2.581 178.665 176.117 -0.056 0.000 1.117 293 I CA 1.221 62.471 61.300 -0.083 0.000 1.404 293 I CB -0.324 37.614 38.000 -0.103 0.000 1.071 293 I HN 0.229 nan 8.210 nan 0.000 0.419 294 E N 1.661 121.950 120.200 0.148 0.000 2.085 294 E HA -0.233 4.117 4.350 0.000 0.000 0.194 294 E C 2.109 178.742 176.600 0.055 0.000 0.994 294 E CA 1.865 58.404 56.400 0.231 0.000 0.801 294 E CB -0.157 29.688 29.700 0.242 0.000 0.743 294 E HN 0.424 nan 8.360 nan 0.000 0.453 295 A N 0.748 123.568 122.820 0.000 0.000 1.873 295 A HA 0.046 4.366 4.320 0.000 0.000 0.215 295 A C 2.471 180.007 177.584 -0.081 0.000 1.186 295 A CA 1.937 53.955 52.037 -0.031 0.000 0.616 295 A CB -1.064 17.918 19.000 -0.029 0.000 0.823 295 A HN 0.409 nan 8.150 nan 0.000 0.442 296 A N 0.378 123.116 122.820 -0.138 0.000 1.933 296 A HA -0.111 4.210 4.320 0.000 0.000 0.218 296 A C 2.523 179.877 177.584 -0.383 0.000 1.175 296 A CA 2.457 54.368 52.037 -0.210 0.000 0.628 296 A CB -0.910 17.958 19.000 -0.221 0.000 0.814 296 A HN 0.957 nan 8.150 nan 0.000 0.444 297 S N -0.429 114.943 115.700 -0.546 0.000 2.371 297 S HA -0.101 4.369 4.470 0.000 0.000 0.224 297 S C 1.990 176.511 174.600 -0.131 0.000 1.029 297 S CA 1.007 58.885 58.200 -0.537 0.000 0.978 297 S CB -0.404 62.536 63.200 -0.433 0.000 0.833 297 S HN 0.585 nan 8.310 nan 0.000 0.466 298 R N 0.652 121.106 120.500 -0.077 0.000 2.148 298 R HA 0.250 4.590 4.340 0.000 0.000 0.223 298 R C 1.900 178.184 176.300 -0.027 0.000 1.088 298 R CA 1.013 57.097 56.100 -0.027 0.000 0.985 298 R CB -0.409 29.884 30.300 -0.011 0.000 0.880 298 R HN 0.425 nan 8.270 nan 0.000 0.451 299 L N 0.447 121.647 121.223 -0.038 0.000 2.554 299 L HA 0.025 4.365 4.340 0.000 0.000 0.226 299 L C 0.210 177.081 176.870 0.001 0.000 1.137 299 L CA 0.246 55.071 54.840 -0.024 0.000 0.863 299 L CB -0.130 41.913 42.059 -0.026 0.000 0.985 299 L HN 0.230 nan 8.230 nan 0.000 0.451 300 Q N 0.810 120.627 119.800 0.028 0.000 2.451 300 Q HA -0.186 4.154 4.340 0.000 0.000 0.305 300 Q C -0.457 175.615 176.000 0.121 0.000 1.345 300 Q CA 0.251 56.119 55.803 0.109 0.000 0.854 300 Q CB -1.607 27.170 28.738 0.065 0.000 1.162 300 Q HN 0.462 nan 8.270 nan 0.000 0.440 301 L N 1.599 122.908 121.223 0.143 0.000 2.416 301 L HA 0.179 4.519 4.340 0.000 0.000 0.272 301 L C -1.255 175.696 176.870 0.136 0.000 1.161 301 L CA -1.630 53.275 54.840 0.109 0.000 0.845 301 L CB 0.074 42.180 42.059 0.080 0.000 1.119 301 L HN 0.020 nan 8.230 nan 0.000 0.464 302 P HA 0.071 nan 4.420 nan 0.000 0.226 302 P C -0.788 176.501 177.300 -0.018 0.000 1.783 302 P CA 0.111 63.208 63.100 -0.005 0.000 0.980 302 P CB -0.258 31.427 31.700 -0.025 0.000 1.967 303 V N -1.395 118.531 119.914 0.020 0.000 2.925 303 V HA 0.598 4.718 4.120 0.000 0.000 0.311 303 V C -0.599 175.482 176.094 -0.021 0.000 1.104 303 V CA -1.182 61.127 62.300 0.015 0.000 0.954 303 V CB 2.431 34.288 31.823 0.057 0.000 1.022 303 V HN -0.081 nan 8.190 nan 0.000 0.427 304 N N 2.842 121.522 118.700 -0.033 0.000 2.426 304 N HA 0.724 5.464 4.740 0.000 0.000 0.275 304 N C -0.917 174.613 175.510 0.034 0.000 1.019 304 N CA -0.153 52.865 53.050 -0.054 0.000 0.941 304 N CB 1.519 39.967 38.487 -0.065 0.000 1.123 304 N HN 0.791 nan 8.380 nan 0.000 0.486 305 I N 1.029 121.642 120.570 0.071 0.000 2.498 305 I HA 0.327 4.497 4.170 0.000 0.000 0.290 305 I C -0.565 175.546 176.117 -0.009 0.000 1.032 305 I CA -1.095 60.254 61.300 0.081 0.000 1.073 305 I CB 2.407 40.500 38.000 0.154 0.000 1.251 305 I HN 0.026 nan 8.210 nan 0.000 0.426 306 V N 5.584 125.454 119.914 -0.074 0.000 2.409 306 V HA 0.785 4.905 4.120 0.000 0.000 0.291 306 V C 0.021 176.042 176.094 -0.121 0.000 1.020 306 V CA -0.077 62.105 62.300 -0.197 0.000 0.848 306 V CB 1.495 33.030 31.823 -0.479 0.000 0.990 306 V HN 0.836 nan 8.190 nan 0.000 0.430 307 G N 5.540 114.283 108.800 -0.095 0.000 2.368 307 G HA2 0.598 4.558 3.960 0.000 0.000 0.320 307 G HA3 0.598 4.558 3.960 0.000 0.000 0.320 307 G C -1.209 173.691 174.900 -0.001 0.000 1.158 307 G CA -0.420 44.666 45.100 -0.024 0.000 0.912 307 G HN 0.807 nan 8.290 nan 0.000 0.456 308 V N 3.573 123.526 119.914 0.065 0.000 2.444 308 V HA 0.461 4.581 4.120 0.000 0.000 0.294 308 V C -0.175 175.986 176.094 0.112 0.000 1.022 308 V CA -0.607 61.767 62.300 0.123 0.000 0.850 308 V CB 1.345 33.311 31.823 0.237 0.000 0.992 308 V HN 0.609 nan 8.190 nan 0.000 0.426 309 L N 4.270 125.532 121.223 0.065 0.000 2.325 309 L HA 0.792 5.132 4.340 0.000 0.000 0.281 309 L C 0.287 177.185 176.870 0.047 0.000 1.004 309 L CA -0.693 54.185 54.840 0.064 0.000 0.823 309 L CB 1.842 43.907 42.059 0.010 0.000 1.236 309 L HN 0.689 nan 8.230 nan 0.000 0.415 310 A N 3.042 125.913 122.820 0.084 0.000 2.366 310 A HA 0.555 4.875 4.320 0.000 0.000 0.322 310 A C -0.323 177.308 177.584 0.077 0.000 1.397 310 A CA -0.340 51.734 52.037 0.061 0.000 0.984 310 A CB -0.001 19.051 19.000 0.087 0.000 1.149 310 A HN 0.775 nan 8.150 nan 0.000 0.540 311 C N 2.508 121.845 119.300 0.062 0.000 2.303 311 C HA 0.915 5.375 4.460 0.000 0.000 0.326 311 C C 0.712 175.738 174.990 0.060 0.000 1.285 311 C CA 0.006 59.084 59.018 0.100 0.000 1.675 311 C CB -0.005 27.832 27.740 0.162 0.000 2.289 311 C HN 1.096 nan 8.230 nan 0.000 0.512 312 A N 2.493 125.346 122.820 0.054 0.000 2.599 312 A HA 0.804 5.124 4.320 0.000 0.000 0.290 312 A C -1.515 176.090 177.584 0.035 0.000 1.101 312 A CA -0.465 51.592 52.037 0.033 0.000 0.674 312 A CB 1.145 20.158 19.000 0.022 0.000 1.277 312 A HN 0.785 nan 8.150 nan 0.000 0.419 313 E N 0.850 121.070 120.200 0.033 0.000 2.185 313 E HA 0.289 4.639 4.350 0.000 0.000 0.261 313 E C -1.193 175.433 176.600 0.043 0.000 0.879 313 E CA -0.634 55.801 56.400 0.058 0.000 0.756 313 E CB 0.891 30.641 29.700 0.084 0.000 1.152 313 E HN 0.541 nan 8.360 nan 0.000 0.416 314 N N 5.718 124.444 118.700 0.043 0.000 2.448 314 N HA 0.125 4.865 4.740 0.000 0.000 0.250 314 N C -0.990 174.540 175.510 0.034 0.000 1.136 314 N CA 0.306 53.369 53.050 0.020 0.000 0.953 314 N CB 0.221 38.703 38.487 -0.007 0.000 1.251 314 N HN 0.501 nan 8.380 nan 0.000 0.502 315 M N 2.202 121.809 119.600 0.011 0.000 2.727 315 M HA 0.485 4.965 4.480 0.000 0.000 0.300 315 M C -0.253 176.005 176.300 -0.070 0.000 1.246 315 M CA -0.775 54.518 55.300 -0.012 0.000 0.835 315 M CB 1.636 34.229 32.600 -0.013 0.000 1.755 315 M HN 0.141 nan 8.290 nan 0.000 0.473 316 I N 2.474 122.963 120.570 -0.136 0.000 2.354 316 I HA 0.356 4.526 4.170 0.000 0.000 0.292 316 I C -0.117 175.908 176.117 -0.154 0.000 0.989 316 I CA -0.360 60.776 61.300 -0.273 0.000 1.188 316 I CB 1.114 38.836 38.000 -0.464 0.000 1.342 316 I HN 0.710 nan 8.210 nan 0.000 0.457 317 N N 4.584 123.246 118.700 -0.065 0.000 3.364 317 N HA 0.073 4.813 4.740 0.000 0.000 0.294 317 N C 0.235 175.819 175.510 0.124 0.000 1.562 317 N CA -0.763 52.295 53.050 0.013 0.000 0.862 317 N CB 0.456 38.942 38.487 -0.002 0.000 1.691 317 N HN 0.586 nan 8.380 nan 0.000 0.572 318 E N -1.040 119.216 120.200 0.093 0.000 2.267 318 E HA -0.021 4.329 4.350 0.000 0.000 0.197 318 E C 0.651 177.320 176.600 0.115 0.000 0.998 318 E CA 1.526 57.989 56.400 0.105 0.000 0.830 318 E CB -0.112 29.624 29.700 0.061 0.000 0.751 318 E HN 0.563 nan 8.360 nan 0.000 0.491 319 A N 1.179 124.071 122.820 0.120 0.000 2.630 319 A HA 0.228 4.548 4.320 0.000 0.000 0.287 319 A C 0.449 178.121 177.584 0.147 0.000 1.040 319 A CA -0.119 51.988 52.037 0.116 0.000 0.971 319 A CB 0.350 19.403 19.000 0.089 0.000 1.241 319 A HN 0.243 nan 8.150 nan 0.000 0.558 320 S N 0.463 116.282 115.700 0.198 0.000 2.608 320 S HA 0.523 4.993 4.470 0.000 0.000 0.261 320 S C 0.643 175.396 174.600 0.254 0.000 1.314 320 S CA -0.268 58.054 58.200 0.204 0.000 0.992 320 S CB 0.074 63.383 63.200 0.181 0.000 0.935 320 S HN 0.720 nan 8.310 nan 0.000 0.564 321 M N 0.346 120.083 119.600 0.228 0.000 2.252 321 M HA 0.393 4.873 4.480 0.000 0.000 0.333 321 M C -0.734 175.713 176.300 0.245 0.000 1.111 321 M CA 0.252 55.718 55.300 0.276 0.000 1.140 321 M CB -0.174 32.569 32.600 0.239 0.000 1.538 321 M HN 0.582 nan 8.290 nan 0.000 0.448 322 K N 1.860 122.357 120.400 0.161 0.000 2.435 322 K HA 0.646 4.966 4.320 0.000 0.000 0.251 322 K C -2.884 173.739 176.600 0.037 0.000 0.954 322 K CA -1.982 54.323 56.287 0.029 0.000 0.820 322 K CB 1.468 33.882 32.500 -0.143 0.000 1.292 322 K HN 0.335 nan 8.250 nan 0.000 0.436 323 P HA -0.027 nan 4.420 nan 0.000 0.265 323 P C -0.634 176.652 177.300 -0.024 0.000 1.193 323 P CA 0.775 63.875 63.100 0.001 0.000 0.765 323 P CB 0.328 32.021 31.700 -0.012 0.000 0.823 324 D N -0.847 119.541 120.400 -0.019 0.000 2.277 324 D HA -0.117 4.523 4.640 0.000 0.000 0.167 324 D C -0.241 176.005 176.300 -0.089 0.000 0.974 324 D CA 0.904 54.878 54.000 -0.044 0.000 1.013 324 D CB -1.487 39.283 40.800 -0.050 0.000 1.086 324 D HN 0.401 nan 8.370 nan 0.000 0.498 325 D N 0.614 120.946 120.400 -0.113 0.000 2.455 325 D HA 0.276 4.916 4.640 0.000 0.000 0.241 325 D C 0.204 176.254 176.300 -0.416 0.000 1.138 325 D CA 0.364 54.181 54.000 -0.306 0.000 0.877 325 D CB 1.016 41.641 40.800 -0.292 0.000 1.187 325 D HN -0.096 nan 8.370 nan 0.000 0.451 326 V N 3.768 123.339 119.914 -0.573 0.000 2.448 326 V HA 0.449 4.569 4.120 0.000 0.000 0.295 326 V C -0.390 175.350 176.094 -0.590 0.000 1.025 326 V CA -0.677 61.383 62.300 -0.399 0.000 0.859 326 V CB 0.788 32.505 31.823 -0.177 0.000 0.988 326 V HN 0.307 nan 8.190 nan 0.000 0.431 327 F N 1.011 120.995 119.950 0.056 0.000 2.579 327 F HA 0.621 5.148 4.527 -0.000 0.000 0.324 327 F C 0.594 176.425 175.800 0.051 0.000 1.058 327 F CA -0.816 57.216 58.000 0.053 0.000 0.944 327 F CB 2.043 41.081 39.000 0.063 0.000 1.245 327 F HN 0.268 nan 8.300 nan 0.000 0.477 328 T N 1.913 116.614 114.554 0.245 0.000 2.743 328 T HA 0.636 4.986 4.350 0.000 0.000 0.292 328 T C 0.183 174.944 174.700 0.100 0.000 0.972 328 T CA -0.594 61.583 62.100 0.129 0.000 0.967 328 T CB 0.944 69.856 68.868 0.074 0.000 0.926 328 T HN 0.751 nan 8.240 nan 0.000 0.459 329 A N 2.580 125.447 122.820 0.078 0.000 2.327 329 A HA 0.430 4.750 4.320 0.000 0.000 0.255 329 A C 1.602 179.124 177.584 -0.103 0.000 1.099 329 A CA -0.475 51.572 52.037 0.017 0.000 0.801 329 A CB -0.049 19.010 19.000 0.100 0.000 1.062 329 A HN 0.837 nan 8.150 nan 0.000 0.496 330 L N 1.138 122.241 121.223 -0.200 0.000 2.131 330 L HA -0.138 4.202 4.340 0.000 0.000 0.210 330 L C 2.646 179.199 176.870 -0.528 0.000 1.092 330 L CA 2.770 57.417 54.840 -0.321 0.000 0.759 330 L CB -0.561 41.277 42.059 -0.369 0.000 0.903 330 L HN 0.853 nan 8.230 nan 0.000 0.435 331 S N -1.240 113.973 115.700 -0.812 0.000 2.447 331 S HA 0.089 4.559 4.470 0.000 0.000 0.233 331 S C 1.723 176.050 174.600 -0.454 0.000 1.006 331 S CA 0.716 58.191 58.200 -1.209 0.000 0.957 331 S CB -0.433 62.275 63.200 -0.819 0.000 0.773 331 S HN 0.780 nan 8.310 nan 0.000 0.507 332 G N 0.357 109.014 108.800 -0.239 0.000 2.194 332 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 332 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 332 G C -0.219 174.646 174.900 -0.059 0.000 0.987 332 G CA 0.040 45.075 45.100 -0.109 0.000 0.635 332 G HN 0.603 nan 8.290 nan 0.000 0.520 333 E N 1.606 121.772 120.200 -0.056 0.000 2.366 333 E HA 0.469 4.820 4.350 0.000 0.000 0.266 333 E C 0.697 177.324 176.600 0.045 0.000 1.051 333 E CA 0.373 56.766 56.400 -0.013 0.000 0.884 333 E CB 0.698 30.377 29.700 -0.035 0.000 1.006 333 E HN 0.385 nan 8.360 nan 0.000 0.417 334 T N -1.242 113.339 114.554 0.044 0.000 2.845 334 T HA 0.441 4.791 4.350 0.000 0.000 0.288 334 T C -0.175 174.593 174.700 0.113 0.000 0.980 334 T CA -0.884 61.259 62.100 0.073 0.000 1.071 334 T CB 0.859 69.751 68.868 0.039 0.000 0.941 334 T HN 0.105 nan 8.240 nan 0.000 0.487 335 V N 2.934 122.950 119.914 0.171 0.000 2.483 335 V HA 0.408 4.528 4.120 0.000 0.000 0.297 335 V C 0.109 176.315 176.094 0.188 0.000 1.027 335 V CA -0.924 61.520 62.300 0.239 0.000 0.855 335 V CB 1.470 33.515 31.823 0.371 0.000 0.995 335 V HN 1.040 nan 8.190 nan 0.000 0.424 336 E N 3.670 123.961 120.200 0.151 0.000 2.229 336 E HA 0.427 4.777 4.350 0.000 0.000 0.283 336 E C -1.134 175.543 176.600 0.129 0.000 1.030 336 E CA -0.431 56.025 56.400 0.094 0.000 0.836 336 E CB 1.596 31.336 29.700 0.067 0.000 1.068 336 E HN 0.506 nan 8.360 nan 0.000 0.401 337 V N 6.950 126.935 119.914 0.118 0.000 2.385 337 V HA 0.075 4.195 4.120 0.000 0.000 0.269 337 V C 0.812 176.946 176.094 0.067 0.000 1.043 337 V CA -0.269 62.106 62.300 0.125 0.000 0.906 337 V CB 1.196 33.149 31.823 0.215 0.000 0.995 337 V HN 0.879 nan 8.190 nan 0.000 0.467 338 M N 2.875 122.506 119.600 0.051 0.000 2.367 338 M HA 0.296 4.776 4.480 0.000 0.000 0.256 338 M C 0.387 176.660 176.300 -0.045 0.000 1.091 338 M CA 0.418 55.734 55.300 0.027 0.000 1.049 338 M CB -0.243 32.399 32.600 0.070 0.000 1.406 338 M HN 0.666 nan 8.290 nan 0.000 0.498 339 N N 0.307 118.949 118.700 -0.097 0.000 2.549 339 N HA 0.136 4.876 4.740 0.000 0.000 0.290 339 N C 0.434 175.875 175.510 -0.116 0.000 1.122 339 N CA 0.171 53.090 53.050 -0.219 0.000 0.885 339 N CB 1.318 39.414 38.487 -0.651 0.000 1.455 339 N HN 0.064 nan 8.380 nan 0.000 0.521 340 T N -0.909 113.615 114.554 -0.050 0.000 3.085 340 T HA -0.042 4.308 4.350 0.000 0.000 0.263 340 T C 0.985 175.665 174.700 -0.033 0.000 1.127 340 T CA 0.760 62.859 62.100 -0.002 0.000 1.103 340 T CB 0.080 68.986 68.868 0.063 0.000 0.921 340 T HN 0.311 nan 8.240 nan 0.000 0.510 341 D N 1.749 122.105 120.400 -0.074 0.000 2.355 341 D HA 0.206 4.846 4.640 0.000 0.000 0.218 341 D C 1.274 177.532 176.300 -0.070 0.000 1.004 341 D CA 0.206 54.162 54.000 -0.073 0.000 0.880 341 D CB -0.299 40.451 40.800 -0.083 0.000 0.911 341 D HN 0.545 nan 8.370 nan 0.000 0.528 342 A N 1.108 123.876 122.820 -0.087 0.000 3.197 342 A HA 0.108 4.428 4.320 0.000 0.000 0.263 342 A C 1.474 179.022 177.584 -0.061 0.000 1.524 342 A CA -0.273 51.726 52.037 -0.063 0.000 1.176 342 A CB -0.352 18.610 19.000 -0.065 0.000 1.096 342 A HN 0.185 nan 8.150 nan 0.000 0.655 343 E N 0.121 120.299 120.200 -0.037 0.000 2.230 343 E HA -0.053 4.297 4.350 0.000 0.000 0.192 343 E C 1.534 178.131 176.600 -0.006 0.000 0.987 343 E CA 1.259 57.645 56.400 -0.023 0.000 0.841 343 E CB -0.814 28.875 29.700 -0.018 0.000 0.783 343 E HN 0.371 nan 8.360 nan 0.000 0.481 344 G N 2.860 111.664 108.800 0.006 0.000 2.421 344 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 344 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 344 G C 1.883 176.815 174.900 0.053 0.000 1.171 344 G CA 1.399 46.524 45.100 0.042 0.000 0.775 344 G HN 0.451 nan 8.290 nan 0.000 0.543 345 R N 0.293 120.806 120.500 0.022 0.000 2.152 345 R HA 0.109 4.449 4.340 0.000 0.000 0.232 345 R C 2.292 178.667 176.300 0.125 0.000 1.117 345 R CA 1.056 57.188 56.100 0.054 0.000 0.981 345 R CB -0.622 29.640 30.300 -0.065 0.000 0.870 345 R HN 0.394 nan 8.270 nan 0.000 0.451 346 L N 1.590 122.838 121.223 0.041 0.000 2.023 346 L HA -0.108 4.232 4.340 0.000 0.000 0.205 346 L C 2.744 179.639 176.870 0.042 0.000 1.073 346 L CA 1.170 56.058 54.840 0.080 0.000 0.745 346 L CB -0.518 41.557 42.059 0.026 0.000 0.900 346 L HN 0.147 nan 8.230 nan 0.000 0.435 347 V N -2.588 117.351 119.914 0.043 0.000 2.515 347 V HA -0.187 3.933 4.120 0.000 0.000 0.250 347 V C 2.219 178.358 176.094 0.076 0.000 1.058 347 V CA 1.225 63.559 62.300 0.057 0.000 1.064 347 V CB -0.647 31.212 31.823 0.059 0.000 0.675 347 V HN 0.327 nan 8.190 nan 0.000 0.461 348 L N 0.691 121.963 121.223 0.082 0.000 2.093 348 L HA -0.013 4.327 4.340 0.000 0.000 0.208 348 L C 3.050 179.947 176.870 0.045 0.000 1.085 348 L CA 1.530 56.433 54.840 0.106 0.000 0.755 348 L CB -0.853 41.286 42.059 0.135 0.000 0.904 348 L HN 0.419 nan 8.230 nan 0.000 0.435 349 A N -0.019 122.739 122.820 -0.104 0.000 1.883 349 A HA -0.268 4.052 4.320 0.000 0.000 0.217 349 A C 1.950 179.289 177.584 -0.408 0.000 1.186 349 A CA 2.233 53.923 52.037 -0.578 0.000 0.624 349 A CB -0.589 17.724 19.000 -1.144 0.000 0.822 349 A HN 0.339 nan 8.150 nan 0.000 0.444 350 D N -0.354 119.949 120.400 -0.162 0.000 2.144 350 D HA 0.014 4.654 4.640 0.000 0.000 0.200 350 D C 2.227 178.688 176.300 0.269 0.000 0.978 350 D CA 1.441 55.472 54.000 0.051 0.000 0.833 350 D CB -0.342 40.557 40.800 0.164 0.000 0.961 350 D HN 0.414 nan 8.370 nan 0.000 0.470 351 A N 0.268 123.237 122.820 0.249 0.000 1.898 351 A HA -0.095 4.225 4.320 0.000 0.000 0.216 351 A C 2.481 180.254 177.584 0.315 0.000 1.181 351 A CA 0.976 53.203 52.037 0.317 0.000 0.620 351 A CB -0.654 18.481 19.000 0.225 0.000 0.819 351 A HN 0.133 nan 8.150 nan 0.000 0.442 352 V N -1.318 118.739 119.914 0.238 0.000 2.295 352 V HA -0.225 3.895 4.120 0.000 0.000 0.246 352 V C 2.264 178.506 176.094 0.246 0.000 1.049 352 V CA 2.108 64.537 62.300 0.215 0.000 1.024 352 V CB -0.872 31.107 31.823 0.260 0.000 0.648 352 V HN 0.621 nan 8.190 nan 0.000 0.447 353 F N -0.183 119.871 119.950 0.172 0.000 2.134 353 F HA -0.246 4.282 4.527 0.000 0.000 0.299 353 F C 2.288 178.183 175.800 0.159 0.000 1.097 353 F CA 1.984 60.084 58.000 0.165 0.000 1.264 353 F CB -0.422 38.685 39.000 0.178 0.000 1.001 353 F HN 0.267 nan 8.300 nan 0.000 0.479 354 Y N 0.524 120.947 120.300 0.205 0.000 2.242 354 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 354 Y C 2.294 178.306 175.900 0.187 0.000 1.137 354 Y CA 1.341 59.551 58.100 0.183 0.000 1.181 354 Y CB -0.877 37.810 38.460 0.379 0.000 0.989 354 Y HN 0.054 nan 8.280 nan 0.000 0.527 355 A N 0.197 123.110 122.820 0.155 0.000 1.933 355 A HA -0.224 4.096 4.320 0.000 0.000 0.218 355 A C 2.040 179.634 177.584 0.017 0.000 1.175 355 A CA 1.810 53.892 52.037 0.075 0.000 0.628 355 A CB -0.877 18.169 19.000 0.077 0.000 0.814 355 A HN 0.554 nan 8.150 nan 0.000 0.444 356 N N -0.120 118.533 118.700 -0.077 0.000 2.453 356 N HA -0.102 4.638 4.740 0.000 0.000 0.183 356 N C 1.750 177.138 175.510 -0.204 0.000 1.041 356 N CA 0.900 53.864 53.050 -0.142 0.000 0.900 356 N CB -0.205 38.164 38.487 -0.197 0.000 0.961 356 N HN 0.501 nan 8.380 nan 0.000 0.443 357 Q N -0.900 118.729 119.800 -0.284 0.000 2.170 357 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 357 Q C 0.938 176.743 176.000 -0.325 0.000 0.976 357 Q CA 0.991 56.583 55.803 -0.352 0.000 0.858 357 Q CB -0.324 28.138 28.738 -0.460 0.000 0.907 357 Q HN 0.619 nan 8.270 nan 0.000 0.433 358 Y N 1.169 121.326 120.300 -0.239 0.000 2.632 358 Y HA -0.039 4.511 4.550 -0.000 0.000 0.301 358 Y C 0.315 176.144 175.900 -0.118 0.000 1.172 358 Y CA 0.265 58.264 58.100 -0.168 0.000 1.328 358 Y CB -0.055 38.310 38.460 -0.159 0.000 1.016 358 Y HN 0.173 nan 8.280 nan 0.000 0.529 359 Q N -0.194 119.599 119.800 -0.011 0.000 2.453 359 Q HA -0.193 4.147 4.340 0.000 0.000 0.350 359 Q C -2.622 173.382 176.000 0.007 0.000 1.447 359 Q CA -0.343 55.445 55.803 -0.024 0.000 0.968 359 Q CB -1.332 27.383 28.738 -0.040 0.000 1.175 359 Q HN 0.263 nan 8.270 nan 0.000 0.354 360 P HA 0.067 nan 4.420 nan 0.000 0.278 360 P C 0.539 177.851 177.300 0.020 0.000 1.258 360 P CA -0.220 62.892 63.100 0.020 0.000 0.811 360 P CB 1.046 32.753 31.700 0.011 0.000 1.063 361 S N 0.012 115.737 115.700 0.042 0.000 2.406 361 S HA 0.075 4.545 4.470 0.000 0.000 0.228 361 S C 0.730 175.369 174.600 0.066 0.000 1.020 361 S CA 0.546 58.779 58.200 0.054 0.000 0.965 361 S CB -0.319 62.925 63.200 0.073 0.000 0.798 361 S HN 0.394 nan 8.310 nan 0.000 0.488 362 V N 0.420 120.377 119.914 0.071 0.000 3.048 362 V HA 0.551 4.671 4.120 0.000 0.000 0.303 362 V C -2.001 174.093 176.094 0.000 0.000 1.214 362 V CA -1.212 61.119 62.300 0.050 0.000 0.984 362 V CB 2.171 34.055 31.823 0.101 0.000 1.054 362 V HN 0.433 nan 8.190 nan 0.000 0.430 363 I N 6.267 126.785 120.570 -0.087 0.000 2.378 363 I HA 0.536 4.707 4.170 0.000 0.000 0.291 363 I C -0.358 175.635 176.117 -0.208 0.000 0.992 363 I CA -0.391 60.791 61.300 -0.198 0.000 1.154 363 I CB 1.845 39.588 38.000 -0.428 0.000 1.315 363 I HN 0.462 nan 8.210 nan 0.000 0.448 364 M N 5.816 125.360 119.600 -0.093 0.000 2.190 364 M HA 0.307 4.787 4.480 0.000 0.000 0.312 364 M C -1.305 174.937 176.300 -0.097 0.000 0.990 364 M CA -0.685 54.561 55.300 -0.090 0.000 0.927 364 M CB 1.857 34.463 32.600 0.011 0.000 1.571 364 M HN 0.533 nan 8.290 nan 0.000 0.427 365 D N 1.694 122.023 120.400 -0.117 0.000 2.252 365 D HA 0.670 5.310 4.640 0.000 0.000 0.245 365 D C -1.400 174.790 176.300 -0.184 0.000 1.009 365 D CA -0.390 53.627 54.000 0.029 0.000 0.870 365 D CB 1.192 42.157 40.800 0.274 0.000 1.251 365 D HN 0.278 nan 8.370 nan 0.000 0.460 366 F N 0.967 121.083 119.950 0.278 0.000 2.507 366 F HA 0.718 5.245 4.527 -0.000 0.000 0.328 366 F C 0.004 175.921 175.800 0.195 0.000 1.136 366 F CA -0.750 57.391 58.000 0.235 0.000 0.930 366 F CB 2.314 41.407 39.000 0.155 0.000 1.166 366 F HN 0.685 nan 8.300 nan 0.000 0.436 367 A N 0.781 123.789 122.820 0.314 0.000 2.547 367 A HA 0.652 4.972 4.320 0.000 0.000 0.297 367 A C -0.498 177.200 177.584 0.190 0.000 1.056 367 A CA -0.879 51.306 52.037 0.246 0.000 0.688 367 A CB 1.075 20.239 19.000 0.273 0.000 1.282 367 A HN 0.702 nan 8.150 nan 0.000 0.400 368 T N 1.575 116.217 114.554 0.147 0.000 3.414 368 T HA 0.442 4.792 4.350 0.000 0.000 0.304 368 T C 0.859 175.622 174.700 0.104 0.000 1.241 368 T CA -0.316 61.849 62.100 0.107 0.000 1.076 368 T CB -0.606 68.308 68.868 0.077 0.000 1.134 368 T HN 0.462 nan 8.240 nan 0.000 0.759 369 L N 1.721 123.024 121.223 0.134 0.000 2.115 369 L HA 0.190 4.530 4.340 0.000 0.000 0.200 369 L C 1.005 177.934 176.870 0.098 0.000 1.094 369 L CA 0.592 55.511 54.840 0.132 0.000 0.769 369 L CB -0.198 41.981 42.059 0.199 0.000 0.931 369 L HN 0.509 nan 8.230 nan 0.000 0.455 370 T N -1.108 113.515 114.554 0.115 0.000 2.823 370 T HA 0.352 4.702 4.350 0.000 0.000 0.279 370 T C 0.815 175.562 174.700 0.079 0.000 0.998 370 T CA -0.203 61.956 62.100 0.098 0.000 0.994 370 T CB 1.876 70.819 68.868 0.125 0.000 0.960 370 T HN 0.286 nan 8.240 nan 0.000 0.448 371 G N 1.079 109.915 108.800 0.059 0.000 2.422 371 G HA2 0.000 3.960 3.960 0.000 0.000 0.218 371 G HA3 0.000 3.960 3.960 0.000 0.000 0.218 371 G C 1.632 176.564 174.900 0.053 0.000 1.140 371 G CA 0.612 45.739 45.100 0.046 0.000 0.775 371 G HN 0.827 nan 8.290 nan 0.000 0.545 372 A N 1.143 124.004 122.820 0.067 0.000 1.972 372 A HA 0.286 4.606 4.320 0.000 0.000 0.219 372 A C 2.751 180.389 177.584 0.090 0.000 1.169 372 A CA 2.022 54.102 52.037 0.072 0.000 0.635 372 A CB -0.577 18.469 19.000 0.078 0.000 0.810 372 A HN 0.682 nan 8.150 nan 0.000 0.446 373 A N 0.024 122.913 122.820 0.115 0.000 1.933 373 A HA -0.056 4.264 4.320 0.000 0.000 0.218 373 A C 2.070 179.701 177.584 0.077 0.000 1.175 373 A CA 1.461 53.576 52.037 0.130 0.000 0.628 373 A CB -0.545 18.560 19.000 0.174 0.000 0.814 373 A HN 0.510 nan 8.150 nan 0.000 0.444 374 I N -0.436 120.167 120.570 0.055 0.000 2.252 374 I HA -0.184 3.986 4.170 0.000 0.000 0.245 374 I C 2.253 178.383 176.117 0.023 0.000 1.102 374 I CA 0.963 62.279 61.300 0.027 0.000 1.385 374 I CB -0.327 37.682 38.000 0.016 0.000 1.064 374 I HN 0.133 nan 8.210 nan 0.000 0.414 375 V N 1.147 121.079 119.914 0.030 0.000 2.407 375 V HA -0.285 3.835 4.120 0.000 0.000 0.248 375 V C 2.692 178.799 176.094 0.021 0.000 1.055 375 V CA 1.944 64.257 62.300 0.023 0.000 1.049 375 V CB -1.088 30.751 31.823 0.026 0.000 0.662 375 V HN 0.483 nan 8.190 nan 0.000 0.455 376 A N -0.236 122.604 122.820 0.033 0.000 1.841 376 A HA -0.045 4.275 4.320 0.000 0.000 0.214 376 A C 2.042 179.628 177.584 0.005 0.000 1.195 376 A CA 1.735 53.788 52.037 0.027 0.000 0.611 376 A CB -0.337 18.695 19.000 0.052 0.000 0.835 376 A HN 0.501 nan 8.150 nan 0.000 0.443 377 L N -1.761 119.469 121.223 0.012 0.000 2.731 377 L HA 0.411 4.751 4.340 0.000 0.000 0.240 377 L C 1.025 177.894 176.870 -0.003 0.000 1.120 377 L CA 0.218 55.056 54.840 -0.003 0.000 0.913 377 L CB -0.088 41.992 42.059 0.035 0.000 1.213 377 L HN 0.680 nan 8.230 nan 0.000 0.515 378 G N 0.798 109.598 108.800 -0.000 0.000 2.712 378 G HA2 -0.283 3.677 3.960 0.000 0.000 0.683 378 G HA3 -0.283 3.677 3.960 0.000 0.000 0.683 378 G C -0.201 174.691 174.900 -0.013 0.000 1.320 378 G CA -0.036 45.061 45.100 -0.005 0.000 0.847 378 G HN 0.210 nan 8.290 nan 0.000 0.553 379 D N -0.586 119.800 120.400 -0.023 0.000 2.317 379 D HA 0.048 4.688 4.640 0.000 0.000 0.211 379 D C 1.824 178.071 176.300 -0.088 0.000 0.966 379 D CA 1.639 55.610 54.000 -0.048 0.000 0.876 379 D CB 0.157 40.933 40.800 -0.041 0.000 0.927 379 D HN 0.495 nan 8.370 nan 0.000 0.519 380 D N -1.045 119.317 120.400 -0.063 0.000 2.369 380 D HA 0.060 4.700 4.640 0.000 0.000 0.211 380 D C -0.145 176.110 176.300 -0.074 0.000 1.077 380 D CA -0.023 53.929 54.000 -0.080 0.000 0.842 380 D CB 0.031 40.825 40.800 -0.010 0.000 0.947 380 D HN 0.050 nan 8.370 nan 0.000 0.509 381 K N 0.161 120.537 120.400 -0.040 0.000 2.318 381 K HA 0.742 5.062 4.320 0.000 0.000 0.249 381 K C -0.882 175.724 176.600 0.010 0.000 0.942 381 K CA -1.012 55.318 56.287 0.072 0.000 0.808 381 K CB 2.677 35.312 32.500 0.225 0.000 1.189 381 K HN 0.017 nan 8.250 nan 0.000 0.428 382 A N 1.171 124.051 122.820 0.099 0.000 2.303 382 A HA 0.718 5.038 4.320 0.000 0.000 0.317 382 A C -0.693 176.986 177.584 0.158 0.000 1.149 382 A CA -0.635 51.478 52.037 0.126 0.000 0.822 382 A CB 0.968 20.148 19.000 0.301 0.000 1.131 382 A HN 0.734 nan 8.150 nan 0.000 0.493 383 A N 1.027 123.918 122.820 0.118 0.000 2.274 383 A HA 0.690 5.010 4.320 0.000 0.000 0.309 383 A C 0.221 177.754 177.584 -0.085 0.000 1.226 383 A CA 0.168 52.200 52.037 -0.008 0.000 0.853 383 A CB 0.308 19.325 19.000 0.029 0.000 1.146 383 A HN 2.025 nan 8.150 nan 0.000 0.518 384 A N 2.189 124.843 122.820 -0.275 0.000 2.330 384 A HA 0.845 5.165 4.320 0.000 0.000 0.327 384 A C -1.078 176.155 177.584 -0.584 0.000 1.155 384 A CA -0.377 51.466 52.037 -0.324 0.000 0.803 384 A CB 0.465 19.380 19.000 -0.142 0.000 1.208 384 A HN 0.699 nan 8.150 nan 0.000 0.477 385 F N 0.730 120.552 119.950 -0.214 0.000 2.529 385 F HA 0.513 5.040 4.527 0.000 0.000 0.320 385 F C 0.210 175.908 175.800 -0.170 0.000 1.118 385 F CA -0.547 57.384 58.000 -0.115 0.000 0.915 385 F CB 2.328 41.320 39.000 -0.014 0.000 1.161 385 F HN 0.706 nan 8.300 nan 0.000 0.445 386 E N 0.405 120.627 120.200 0.037 0.000 2.202 386 E HA 0.650 5.000 4.350 0.000 0.000 0.272 386 E C -0.985 175.620 176.600 0.008 0.000 0.951 386 E CA -0.903 55.490 56.400 -0.012 0.000 0.813 386 E CB 2.042 31.724 29.700 -0.030 0.000 1.151 386 E HN 0.337 nan 8.360 nan 0.000 0.398 387 S N 2.779 118.478 115.700 -0.001 0.000 2.775 387 S HA 0.349 4.819 4.470 0.000 0.000 0.277 387 S C -0.873 173.740 174.600 0.022 0.000 1.156 387 S CA -0.431 57.768 58.200 -0.003 0.000 1.081 387 S CB -0.923 62.249 63.200 -0.047 0.000 1.054 387 S HN 0.760 nan 8.310 nan 0.000 0.482 388 N N 1.990 120.698 118.700 0.014 0.000 2.741 388 N HA -0.169 4.571 4.740 0.000 0.000 0.250 388 N C -0.450 175.074 175.510 0.024 0.000 1.115 388 N CA 1.055 54.116 53.050 0.017 0.000 0.724 388 N CB -1.376 37.121 38.487 0.017 0.000 1.090 388 N HN 0.631 nan 8.380 nan 0.000 0.558 389 S N -2.120 113.592 115.700 0.020 0.000 2.598 389 S HA 0.286 4.756 4.470 0.000 0.000 0.209 389 S C 0.561 175.166 174.600 0.009 0.000 1.029 389 S CA -0.874 57.337 58.200 0.019 0.000 1.172 389 S CB 0.996 64.206 63.200 0.016 0.000 1.427 389 S HN 0.267 nan 8.310 nan 0.000 0.418 390 K N 0.966 121.374 120.400 0.014 0.000 2.097 390 K HA -0.021 4.299 4.320 0.000 0.000 0.206 390 K C 1.534 178.147 176.600 0.021 0.000 1.049 390 K CA 1.722 58.016 56.287 0.012 0.000 0.933 390 K CB -0.174 32.335 32.500 0.015 0.000 0.717 390 K HN 0.433 nan 8.250 nan 0.000 0.442 391 V N 1.264 121.199 119.914 0.035 0.000 2.283 391 V HA -0.225 3.895 4.120 0.000 0.000 0.243 391 V C 2.167 178.305 176.094 0.073 0.000 1.039 391 V CA 1.607 63.939 62.300 0.053 0.000 1.016 391 V CB -0.291 31.568 31.823 0.060 0.000 0.650 391 V HN 0.291 nan 8.190 nan 0.000 0.449 392 I N -0.322 120.296 120.570 0.081 0.000 2.286 392 I HA -0.249 3.921 4.170 0.000 0.000 0.248 392 I C 2.385 178.507 176.117 0.008 0.000 1.115 392 I CA 1.286 62.647 61.300 0.102 0.000 1.392 392 I CB -0.357 37.701 38.000 0.096 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.153 122.364 121.223 -0.019 0.000 2.017 393 L HA -0.207 4.133 4.340 0.000 0.000 0.208 393 L C 2.074 178.942 176.870 -0.004 0.000 1.073 393 L CA 1.970 56.787 54.840 -0.038 0.000 0.745 393 L CB -0.848 41.177 42.059 -0.057 0.000 0.894 393 L HN 0.157 nan 8.230 nan 0.000 0.432 394 N N 0.159 118.869 118.700 0.017 0.000 2.149 394 N HA -0.196 4.544 4.740 0.000 0.000 0.188 394 N C 1.488 177.025 175.510 0.044 0.000 1.019 394 N CA 1.551 54.618 53.050 0.028 0.000 0.857 394 N CB -0.396 38.111 38.487 0.034 0.000 0.997 394 N HN 0.446 nan 8.380 nan 0.000 0.426 395 D N 0.114 120.561 120.400 0.078 0.000 2.117 395 D HA -0.049 4.591 4.640 0.000 0.000 0.197 395 D C 2.003 178.370 176.300 0.112 0.000 0.987 395 D CA 0.639 54.716 54.000 0.128 0.000 0.829 395 D CB -0.168 40.778 40.800 0.243 0.000 0.961 395 D HN 0.321 nan 8.370 nan 0.000 0.460 396 I N 0.505 121.104 120.570 0.048 0.000 2.353 396 I HA -0.185 3.985 4.170 0.000 0.000 0.248 396 I C 2.330 178.445 176.117 -0.005 0.000 1.119 396 I CA 0.488 61.788 61.300 -0.000 0.000 1.417 396 I CB -0.042 37.919 38.000 -0.065 0.000 1.078 396 I HN -0.054 nan 8.210 nan 0.000 0.421 397 L N -0.122 121.095 121.223 -0.010 0.000 2.131 397 L HA -0.217 4.123 4.340 0.000 0.000 0.210 397 L C 2.665 179.498 176.870 -0.063 0.000 1.092 397 L CA 1.051 55.855 54.840 -0.060 0.000 0.759 397 L CB -0.568 41.458 42.059 -0.056 0.000 0.903 397 L HN 0.328 nan 8.230 nan 0.000 0.435 398 Q N 0.106 119.897 119.800 -0.016 0.000 2.020 398 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 398 Q C 2.375 178.367 176.000 -0.015 0.000 0.974 398 Q CA 1.557 57.356 55.803 -0.006 0.000 0.829 398 Q CB -0.137 28.613 28.738 0.021 0.000 0.894 398 Q HN 0.515 nan 8.270 nan 0.000 0.433 399 I N 1.025 121.597 120.570 0.004 0.000 2.208 399 I HA -0.322 3.848 4.170 0.000 0.000 0.245 399 I C 2.527 178.610 176.117 -0.056 0.000 1.097 399 I CA 1.539 62.835 61.300 -0.006 0.000 1.363 399 I CB -0.391 37.643 38.000 0.056 0.000 1.051 399 I HN 0.197 nan 8.210 nan 0.000 0.413 400 S N 0.361 116.017 115.700 -0.073 0.000 2.368 400 S HA -0.210 4.260 4.470 0.000 0.000 0.225 400 S C 2.125 176.669 174.600 -0.094 0.000 1.030 400 S CA 1.394 59.526 58.200 -0.114 0.000 0.999 400 S CB -0.915 62.200 63.200 -0.142 0.000 0.844 400 S HN 0.561 nan 8.310 nan 0.000 0.459 401 S N 1.461 117.110 115.700 -0.085 0.000 2.474 401 S HA 0.001 4.471 4.470 0.000 0.000 0.235 401 S C 1.555 176.147 174.600 -0.013 0.000 0.997 401 S CA 0.863 59.034 58.200 -0.047 0.000 0.949 401 S CB -0.507 62.666 63.200 -0.045 0.000 0.766 401 S HN 0.722 nan 8.310 nan 0.000 0.517 402 E N 0.721 120.893 120.200 -0.047 0.000 2.400 402 E HA 0.066 4.416 4.350 0.000 0.000 0.195 402 E C 1.145 177.642 176.600 -0.170 0.000 1.012 402 E CA 0.707 57.061 56.400 -0.078 0.000 0.875 402 E CB 0.479 30.119 29.700 -0.098 0.000 0.859 402 E HN 0.635 nan 8.360 nan 0.000 0.498 403 V N -1.764 118.069 119.914 -0.134 0.000 3.043 403 V HA 0.225 4.345 4.120 0.000 0.000 0.357 403 V C -0.171 176.011 176.094 0.147 0.000 1.372 403 V CA -0.089 62.131 62.300 -0.133 0.000 1.214 403 V CB -0.187 31.537 31.823 -0.165 0.000 1.224 403 V HN 0.077 nan 8.190 nan 0.000 0.507 404 D N 1.040 121.542 120.400 0.171 0.000 2.723 404 D HA -0.211 4.429 4.640 0.000 0.000 0.236 404 D C 0.011 176.379 176.300 0.113 0.000 1.138 404 D CA 1.362 55.474 54.000 0.186 0.000 0.676 404 D CB -1.045 39.915 40.800 0.266 0.000 1.069 404 D HN 0.858 nan 8.370 nan 0.000 0.430 405 E N 0.362 120.572 120.200 0.017 0.000 2.220 405 E HA 0.275 4.625 4.350 0.000 0.000 0.256 405 E C 0.036 176.670 176.600 0.057 0.000 0.881 405 E CA -0.709 55.658 56.400 -0.056 0.000 0.766 405 E CB 1.122 30.542 29.700 -0.467 0.000 1.187 405 E HN 0.278 nan 8.360 nan 0.000 0.419 406 M N 3.287 123.053 119.600 0.277 0.000 2.266 406 M HA 0.191 4.671 4.480 0.000 0.000 0.340 406 M C -0.704 175.691 176.300 0.157 0.000 1.486 406 M CA -0.101 55.307 55.300 0.180 0.000 1.209 406 M CB 0.329 33.127 32.600 0.331 0.000 1.714 406 M HN 0.132 nan 8.290 nan 0.000 0.459 407 V N 4.973 124.755 119.914 -0.220 0.000 2.588 407 V HA 0.600 4.720 4.120 0.000 0.000 0.304 407 V C -0.872 174.902 176.094 -0.533 0.000 1.042 407 V CA -0.662 61.558 62.300 -0.134 0.000 0.877 407 V CB 1.820 33.637 31.823 -0.009 0.000 0.996 407 V HN 0.584 nan 8.190 nan 0.000 0.425 408 F N 1.095 121.072 119.950 0.045 0.000 2.599 408 F HA 0.502 5.029 4.527 0.000 0.000 0.311 408 F C 0.209 175.947 175.800 -0.103 0.000 1.076 408 F CA -0.734 57.257 58.000 -0.015 0.000 0.937 408 F CB 1.934 40.925 39.000 -0.013 0.000 1.282 408 F HN 0.476 nan 8.300 nan 0.000 0.460 409 E N 2.680 122.924 120.200 0.074 0.000 2.313 409 E HA 0.527 4.877 4.350 0.000 0.000 0.276 409 E C -1.447 175.048 176.600 -0.175 0.000 1.031 409 E CA -0.252 56.081 56.400 -0.111 0.000 0.857 409 E CB 0.857 30.521 29.700 -0.060 0.000 1.040 409 E HN 0.544 nan 8.360 nan 0.000 0.408 410 L N 5.685 126.646 121.223 -0.436 0.000 2.341 410 L HA 0.559 4.899 4.340 0.000 0.000 0.267 410 L C -2.198 174.591 176.870 -0.136 0.000 1.009 410 L CA -2.257 52.391 54.840 -0.319 0.000 0.819 410 L CB 2.016 43.830 42.059 -0.408 0.000 1.323 410 L HN 0.528 nan 8.230 nan 0.000 0.425 411 P HA 0.388 nan 4.420 nan 0.000 0.282 411 P C -1.084 176.356 177.300 0.233 0.000 1.259 411 P CA -0.379 62.797 63.100 0.127 0.000 0.826 411 P CB 1.466 33.212 31.700 0.077 0.000 1.064 412 I N 1.390 122.058 120.570 0.164 0.000 2.390 412 I HA 0.273 4.444 4.170 0.000 0.000 0.283 412 I C 1.057 177.200 176.117 0.045 0.000 1.016 412 I CA -0.348 61.009 61.300 0.095 0.000 1.151 412 I CB 1.565 39.594 38.000 0.048 0.000 1.293 412 I HN 0.353 nan 8.210 nan 0.000 0.458 413 T N 1.872 116.447 114.554 0.036 0.000 2.889 413 T HA 0.577 4.927 4.350 0.000 0.000 0.278 413 T C 1.287 175.988 174.700 0.002 0.000 0.995 413 T CA -0.107 62.007 62.100 0.022 0.000 0.966 413 T CB 1.770 70.657 68.868 0.032 0.000 1.237 413 T HN 0.477 nan 8.240 nan 0.000 0.591 414 A N 0.429 123.250 122.820 0.002 0.000 1.978 414 A HA -0.016 4.304 4.320 0.000 0.000 0.220 414 A C 2.376 179.954 177.584 -0.010 0.000 1.170 414 A CA 2.355 54.387 52.037 -0.007 0.000 0.636 414 A CB -1.915 17.085 19.000 0.001 0.000 0.810 414 A HN 0.924 nan 8.150 nan 0.000 0.448 415 T N -0.021 114.538 114.554 0.010 0.000 2.652 415 T HA -0.164 4.186 4.350 0.000 0.000 0.267 415 T C 1.818 176.519 174.700 0.002 0.000 1.039 415 T CA 1.981 64.096 62.100 0.024 0.000 1.153 415 T CB -0.270 68.626 68.868 0.047 0.000 0.863 415 T HN 0.617 nan 8.240 nan 0.000 0.428 416 E N 0.516 120.712 120.200 -0.007 0.000 2.107 416 E HA 0.058 4.408 4.350 0.000 0.000 0.191 416 E C 2.394 178.899 176.600 -0.158 0.000 0.982 416 E CA 0.634 57.004 56.400 -0.050 0.000 0.809 416 E CB -0.128 29.546 29.700 -0.044 0.000 0.756 416 E HN 0.297 nan 8.360 nan 0.000 0.459 417 R N -0.143 120.282 120.500 -0.124 0.000 2.120 417 R HA -0.031 4.309 4.340 0.000 0.000 0.234 417 R C 2.011 178.206 176.300 -0.175 0.000 1.123 417 R CA 1.170 57.184 56.100 -0.144 0.000 0.975 417 R CB -0.114 30.135 30.300 -0.085 0.000 0.866 417 R HN 0.165 nan 8.270 nan 0.000 0.446 418 A N 0.139 122.861 122.820 -0.163 0.000 1.943 418 A HA -0.078 4.242 4.320 0.000 0.000 0.213 418 A C 2.038 179.325 177.584 -0.495 0.000 1.181 418 A CA 1.217 53.121 52.037 -0.222 0.000 0.653 418 A CB -0.209 18.725 19.000 -0.109 0.000 0.833 418 A HN 0.381 nan 8.150 nan 0.000 0.451 419 S N 0.815 116.264 115.700 -0.419 0.000 2.481 419 S HA -0.092 4.379 4.470 0.000 0.000 0.231 419 S C 1.735 176.282 174.600 -0.088 0.000 0.996 419 S CA 0.948 58.872 58.200 -0.460 0.000 0.942 419 S CB -0.942 62.313 63.200 0.091 0.000 0.768 419 S HN 0.777 nan 8.310 nan 0.000 0.520 420 I N -1.318 119.113 120.570 -0.231 0.000 3.001 420 I HA 0.133 4.303 4.170 0.000 0.000 0.268 420 I C 1.617 177.684 176.117 -0.083 0.000 1.267 420 I CA 0.886 62.055 61.300 -0.219 0.000 1.472 420 I CB -0.307 37.410 38.000 -0.471 0.000 1.089 420 I HN 0.079 nan 8.210 nan 0.000 0.468 421 K N 0.060 120.356 120.400 -0.172 0.000 2.358 421 K HA 0.194 4.514 4.320 0.000 0.000 0.197 421 K C -0.086 176.542 176.600 0.046 0.000 1.025 421 K CA -0.031 56.199 56.287 -0.095 0.000 1.104 421 K CB 0.006 32.427 32.500 -0.132 0.000 0.855 421 K HN 0.481 nan 8.250 nan 0.000 0.531 422 H N 0.742 119.857 119.070 0.075 0.000 3.220 422 H HA 0.104 4.660 4.556 0.000 0.000 0.225 422 H C -0.371 174.996 175.328 0.064 0.000 1.869 422 H CA -0.446 55.641 56.048 0.065 0.000 1.428 422 H CB 0.221 30.026 29.762 0.072 0.000 1.792 422 H HN -0.078 nan 8.280 nan 0.000 0.595 423 S N 0.599 116.396 115.700 0.162 0.000 2.500 423 S HA 0.079 4.549 4.470 0.000 0.000 0.301 423 S C 0.627 175.267 174.600 0.067 0.000 1.092 423 S CA -0.972 57.291 58.200 0.104 0.000 1.030 423 S CB 1.191 64.448 63.200 0.095 0.000 1.031 423 S HN 0.449 nan 8.310 nan 0.000 0.483 424 D N 3.267 123.693 120.400 0.043 0.000 2.355 424 D HA 0.102 4.742 4.640 0.000 0.000 0.218 424 D C 1.149 177.458 176.300 0.016 0.000 1.004 424 D CA 0.598 54.611 54.000 0.023 0.000 0.880 424 D CB 0.367 41.173 40.800 0.010 0.000 0.911 424 D HN 0.607 nan 8.370 nan 0.000 0.528 425 I N -1.182 119.400 120.570 0.019 0.000 4.228 425 I HA 0.223 4.393 4.170 0.000 0.000 0.298 425 I C 0.243 176.367 176.117 0.011 0.000 1.206 425 I CA -0.004 61.301 61.300 0.008 0.000 1.322 425 I CB 0.583 38.581 38.000 -0.004 0.000 1.411 425 I HN -0.193 nan 8.210 nan 0.000 0.454 426 A N 0.277 123.111 122.820 0.025 0.000 2.282 426 A HA 0.343 4.663 4.320 0.000 0.000 0.324 426 A C 0.329 177.931 177.584 0.030 0.000 1.119 426 A CA -0.275 51.780 52.037 0.030 0.000 0.880 426 A CB 0.394 19.423 19.000 0.048 0.000 1.294 426 A HN 0.297 nan 8.150 nan 0.000 0.493 427 D N -0.639 119.774 120.400 0.021 0.000 2.117 427 D HA 0.023 4.663 4.640 0.000 0.000 0.198 427 D C 0.266 176.556 176.300 -0.018 0.000 0.982 427 D CA 1.517 55.513 54.000 -0.007 0.000 0.828 427 D CB -0.048 40.736 40.800 -0.026 0.000 0.967 427 D HN 0.378 nan 8.370 nan 0.000 0.464 428 L N -0.356 120.886 121.223 0.033 0.000 2.350 428 L HA 0.504 4.844 4.340 0.000 0.000 0.260 428 L C -0.699 176.299 176.870 0.212 0.000 1.015 428 L CA -0.909 53.978 54.840 0.079 0.000 0.821 428 L CB 3.241 45.320 42.059 0.034 0.000 1.370 428 L HN -0.312 nan 8.230 nan 0.000 0.416 429 V N 1.374 121.464 119.914 0.294 0.000 2.680 429 V HA 0.366 4.486 4.120 0.000 0.000 0.309 429 V C 0.012 176.348 176.094 0.404 0.000 1.052 429 V CA -0.475 62.009 62.300 0.307 0.000 0.908 429 V CB 2.030 33.997 31.823 0.240 0.000 1.001 429 V HN 0.966 nan 8.190 nan 0.000 0.431 430 N N 4.245 123.060 118.700 0.191 0.000 2.336 430 N HA 0.084 4.824 4.740 0.000 0.000 0.189 430 N C 0.047 175.617 175.510 0.100 0.000 1.113 430 N CA 0.178 53.162 53.050 -0.111 0.000 0.858 430 N CB 0.077 38.406 38.487 -0.263 0.000 0.970 430 N HN 0.809 nan 8.380 nan 0.000 0.471 431 H N -1.040 117.993 119.070 -0.062 0.000 3.038 431 H HA 0.247 4.803 4.556 -0.000 0.000 0.362 431 H C -1.606 173.382 175.328 -0.567 0.000 1.167 431 H CA -0.333 55.498 56.048 -0.360 0.000 1.197 431 H CB 2.460 32.106 29.762 -0.193 0.000 1.840 431 H HN 0.016 nan 8.280 nan 0.000 0.540 432 T N 2.230 115.942 114.554 -1.404 0.000 2.885 432 T HA 0.204 4.554 4.350 0.000 0.000 0.285 432 T C 0.581 174.785 174.700 -0.826 0.000 1.019 432 T CA -0.644 60.889 62.100 -0.946 0.000 1.010 432 T CB 0.880 69.208 68.868 -0.901 0.000 1.022 432 T HN 0.672 nan 8.240 nan 0.000 0.466 433 N N 2.249 120.717 118.700 -0.388 0.000 2.422 433 N HA 0.119 4.859 4.740 0.000 0.000 0.181 433 N C 1.053 176.463 175.510 -0.166 0.000 1.080 433 N CA 0.107 53.027 53.050 -0.216 0.000 0.893 433 N CB 0.107 38.544 38.487 -0.084 0.000 0.973 433 N HN 0.754 nan 8.380 nan 0.000 0.456 434 G N 0.276 108.969 108.800 -0.179 0.000 2.621 434 G HA2 0.174 4.135 3.960 0.000 0.000 0.271 434 G HA3 0.174 4.135 3.960 0.000 0.000 0.271 434 G C 0.388 175.224 174.900 -0.106 0.000 1.236 434 G CA -0.267 44.771 45.100 -0.104 0.000 0.958 434 G HN -0.025 nan 8.290 nan 0.000 0.512 435 Q N -1.222 118.550 119.800 -0.048 0.000 2.189 435 Q HA 0.468 4.808 4.340 0.000 0.000 0.193 435 Q C 0.941 176.942 176.000 0.001 0.000 1.034 435 Q CA 0.262 56.050 55.803 -0.024 0.000 1.062 435 Q CB 0.551 29.288 28.738 -0.002 0.000 1.118 435 Q HN 1.407 nan 8.270 nan 0.000 0.569 436 G N 0.696 109.515 108.800 0.031 0.000 2.225 436 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 436 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 436 G C 0.667 175.621 174.900 0.090 0.000 1.060 436 G CA 0.749 45.893 45.100 0.072 0.000 0.833 436 G HN 0.524 nan 8.290 nan 0.000 0.498 437 K N -0.261 120.170 120.400 0.052 0.000 2.148 437 K HA 0.119 4.439 4.320 0.000 0.000 0.204 437 K C 2.945 179.614 176.600 0.116 0.000 1.050 437 K CA 1.332 57.644 56.287 0.042 0.000 0.942 437 K CB -0.129 32.366 32.500 -0.008 0.000 0.724 437 K HN 0.587 nan 8.250 nan 0.000 0.446 438 A N 1.419 124.318 122.820 0.132 0.000 1.930 438 A HA -0.106 4.214 4.320 0.000 0.000 0.217 438 A C 2.065 179.675 177.584 0.044 0.000 1.175 438 A CA 1.126 53.257 52.037 0.157 0.000 0.627 438 A CB -0.524 18.645 19.000 0.281 0.000 0.815 438 A HN 0.145 nan 8.150 nan 0.000 0.443 439 L N -2.301 119.000 121.223 0.130 0.000 2.093 439 L HA -0.091 4.249 4.340 0.000 0.000 0.208 439 L C 2.477 179.327 176.870 -0.033 0.000 1.085 439 L CA 1.401 56.281 54.840 0.068 0.000 0.755 439 L CB -0.727 41.441 42.059 0.180 0.000 0.904 439 L HN 0.438 nan 8.230 nan 0.000 0.435 440 F N 1.461 121.365 119.950 -0.077 0.000 2.102 440 F HA -0.229 4.299 4.527 0.001 0.000 0.298 440 F C 2.535 178.284 175.800 -0.084 0.000 1.105 440 F CA 1.393 59.351 58.000 -0.071 0.000 1.239 440 F CB -0.228 38.733 39.000 -0.065 0.000 0.991 440 F HN -0.011 nan 8.300 nan 0.000 0.474 441 A N 0.358 123.257 122.820 0.130 0.000 1.908 441 A HA -0.112 4.208 4.320 0.000 0.000 0.218 441 A C 2.394 179.821 177.584 -0.262 0.000 1.181 441 A CA 1.940 53.977 52.037 0.001 0.000 0.627 441 A CB -1.598 17.415 19.000 0.022 0.000 0.818 441 A HN 0.528 nan 8.150 nan 0.000 0.445 442 A N -0.945 121.574 122.820 -0.502 0.000 1.902 442 A HA -0.091 4.229 4.320 0.000 0.000 0.217 442 A C 2.481 179.782 177.584 -0.471 0.000 1.181 442 A CA 2.124 53.699 52.037 -0.770 0.000 0.623 442 A CB -0.971 17.227 19.000 -1.336 0.000 0.818 442 A HN 0.576 nan 8.150 nan 0.000 0.443 443 S N -1.618 113.872 115.700 -0.351 0.000 2.382 443 S HA -0.168 4.302 4.470 0.000 0.000 0.228 443 S C 1.746 176.207 174.600 -0.231 0.000 1.027 443 S CA 1.612 59.646 58.200 -0.276 0.000 0.991 443 S CB -0.523 62.496 63.200 -0.302 0.000 0.823 443 S HN 0.548 nan 8.310 nan 0.000 0.469 444 F N 1.699 121.418 119.950 -0.386 0.000 2.102 444 F HA -0.054 4.473 4.527 0.001 0.000 0.298 444 F C 2.135 177.958 175.800 0.038 0.000 1.105 444 F CA 1.630 59.501 58.000 -0.214 0.000 1.239 444 F CB -0.450 38.425 39.000 -0.208 0.000 0.991 444 F HN 0.055 nan 8.300 nan 0.000 0.474 445 V N 0.046 120.014 119.914 0.090 0.000 2.307 445 V HA -0.293 3.827 4.120 0.000 0.000 0.245 445 V C 2.480 178.584 176.094 0.016 0.000 1.045 445 V CA 2.307 64.635 62.300 0.046 0.000 1.024 445 V CB -1.357 30.350 31.823 -0.194 0.000 0.651 445 V HN 0.592 nan 8.190 nan 0.000 0.449 446 T N -2.322 112.084 114.554 -0.247 0.000 3.072 446 T HA -0.211 4.139 4.350 0.000 0.000 0.266 446 T C 1.679 176.338 174.700 -0.068 0.000 1.127 446 T CA 1.449 63.336 62.100 -0.355 0.000 1.107 446 T CB -0.603 67.992 68.868 -0.455 0.000 0.910 446 T HN 0.660 nan 8.240 nan 0.000 0.513 447 H N 0.586 119.569 119.070 -0.146 0.000 2.387 447 H HA 0.056 4.612 4.556 0.000 0.000 0.299 447 H C 1.123 176.309 175.328 -0.238 0.000 1.090 447 H CA 1.303 57.193 56.048 -0.264 0.000 1.332 447 H CB -0.542 28.920 29.762 -0.500 0.000 1.386 447 H HN 0.470 nan 8.280 nan 0.000 0.516 448 F N 0.022 119.935 119.950 -0.063 0.000 2.811 448 F HA 0.041 4.568 4.527 -0.000 0.000 0.301 448 F C 2.321 178.188 175.800 0.113 0.000 1.151 448 F CA 0.702 58.721 58.000 0.031 0.000 1.412 448 F CB 0.075 39.146 39.000 0.118 0.000 1.113 448 F HN 0.277 nan 8.300 nan 0.000 0.579 449 S N -1.500 114.326 115.700 0.211 0.000 2.524 449 S HA 0.434 4.904 4.470 0.000 0.000 0.216 449 S C 1.663 176.279 174.600 0.027 0.000 0.987 449 S CA 0.240 58.532 58.200 0.152 0.000 0.909 449 S CB -0.357 63.022 63.200 0.299 0.000 0.781 449 S HN 0.503 nan 8.310 nan 0.000 0.521 450 G N 2.223 110.990 108.800 -0.055 0.000 2.536 450 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 450 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 450 G C 0.374 175.236 174.900 -0.062 0.000 1.152 450 G CA 0.441 45.481 45.100 -0.100 0.000 0.970 450 G HN 0.387 nan 8.290 nan 0.000 0.549 451 Q N 1.175 120.949 119.800 -0.044 0.000 2.319 451 Q HA 0.200 4.540 4.340 0.000 0.000 0.202 451 Q C 1.055 177.052 176.000 -0.005 0.000 0.896 451 Q CA 0.791 56.579 55.803 -0.025 0.000 0.942 451 Q CB 0.192 28.914 28.738 -0.028 0.000 1.083 451 Q HN 0.601 nan 8.270 nan 0.000 0.510 452 T N 3.901 118.453 114.554 -0.003 0.000 2.902 452 T HA 0.111 4.461 4.350 0.000 0.000 0.301 452 T C -2.436 172.285 174.700 0.035 0.000 1.012 452 T CA -0.846 61.258 62.100 0.005 0.000 1.151 452 T CB 0.488 69.347 68.868 -0.014 0.000 0.946 452 T HN -0.007 nan 8.240 nan 0.000 0.542 453 P HA 0.018 nan 4.420 nan 0.000 0.258 453 P C -0.625 176.716 177.300 0.070 0.000 1.172 453 P CA 0.548 63.678 63.100 0.049 0.000 0.762 453 P CB 0.057 31.782 31.700 0.043 0.000 0.764 454 H N 3.179 122.232 119.070 -0.028 0.000 2.782 454 H HA 0.553 5.109 4.556 0.000 0.000 0.347 454 H C -0.831 174.446 175.328 -0.085 0.000 1.038 454 H CA -0.895 55.129 56.048 -0.041 0.000 1.255 454 H CB 0.805 30.556 29.762 -0.019 0.000 1.623 454 H HN 0.232 nan 8.280 nan 0.000 0.525 455 I N 4.299 124.972 120.570 0.172 0.000 2.406 455 I HA 0.139 4.309 4.170 0.000 0.000 0.290 455 I C -0.660 175.354 176.117 -0.172 0.000 0.999 455 I CA -0.705 60.513 61.300 -0.136 0.000 1.124 455 I CB 1.483 39.233 38.000 -0.417 0.000 1.289 455 I HN 0.628 nan 8.210 nan 0.000 0.441 456 H N 6.529 125.406 119.070 -0.323 0.000 2.476 456 H HA 0.498 5.054 4.556 -0.000 0.000 0.328 456 H C -1.688 173.461 175.328 -0.299 0.000 1.073 456 H CA -0.536 55.377 56.048 -0.224 0.000 1.229 456 H CB 0.792 30.470 29.762 -0.140 0.000 1.432 456 H HN 0.288 nan 8.280 nan 0.000 0.477 457 F N 3.801 123.460 119.950 -0.485 0.000 2.347 457 F HA 0.176 4.703 4.527 -0.000 0.000 0.366 457 F C 0.125 175.702 175.800 -0.371 0.000 1.107 457 F CA -0.891 56.902 58.000 -0.345 0.000 1.058 457 F CB 1.018 39.877 39.000 -0.235 0.000 1.236 457 F HN 0.553 nan 8.300 nan 0.000 0.456 458 D N 5.118 125.461 120.400 -0.094 0.000 2.393 458 D HA 0.192 4.832 4.640 0.000 0.000 0.232 458 D C 0.539 176.917 176.300 0.130 0.000 1.192 458 D CA -0.022 54.010 54.000 0.054 0.000 0.882 458 D CB 0.600 41.536 40.800 0.227 0.000 1.038 458 D HN 0.596 nan 8.370 nan 0.000 0.499 459 I N 0.707 121.356 120.570 0.132 0.000 3.805 459 I HA 0.375 4.545 4.170 0.000 0.000 0.337 459 I C 1.452 177.581 176.117 0.020 0.000 1.539 459 I CA -0.666 60.684 61.300 0.083 0.000 1.176 459 I CB 0.663 38.761 38.000 0.164 0.000 1.248 459 I HN 0.158 nan 8.210 nan 0.000 0.437 460 A N 1.707 124.552 122.820 0.042 0.000 1.940 460 A HA -0.015 4.305 4.320 0.000 0.000 0.219 460 A C 2.198 179.767 177.584 -0.025 0.000 1.176 460 A CA 2.051 54.103 52.037 0.026 0.000 0.631 460 A CB -1.023 18.007 19.000 0.051 0.000 0.814 460 A HN 0.590 nan 8.150 nan 0.000 0.446 461 G N -0.402 108.363 108.800 -0.058 0.000 2.518 461 G HA2 0.014 3.974 3.960 0.000 0.000 0.213 461 G HA3 0.014 3.974 3.960 0.000 0.000 0.213 461 G C -0.295 174.485 174.900 -0.200 0.000 1.226 461 G CA 0.958 45.996 45.100 -0.104 0.000 0.822 461 G HN 0.522 nan 8.290 nan 0.000 0.546 462 P HA 0.150 nan 4.420 nan 0.000 0.241 462 P C 1.549 178.550 177.300 -0.498 0.000 1.191 462 P CA 1.157 63.870 63.100 -0.645 0.000 0.771 462 P CB 0.251 31.055 31.700 -1.494 0.000 0.929 463 A N 0.283 122.940 122.820 -0.271 0.000 2.067 463 A HA 0.009 4.329 4.320 0.000 0.000 0.219 463 A C 1.212 178.684 177.584 -0.186 0.000 1.158 463 A CA 1.490 53.455 52.037 -0.120 0.000 0.661 463 A CB -1.102 17.869 19.000 -0.047 0.000 0.801 463 A HN 0.393 nan 8.150 nan 0.000 0.452 464 T N -4.444 109.973 114.554 -0.229 0.000 2.906 464 T HA 0.576 4.926 4.350 0.000 0.000 0.295 464 T C -0.630 173.948 174.700 -0.203 0.000 1.061 464 T CA -0.181 61.736 62.100 -0.304 0.000 1.000 464 T CB 1.843 70.462 68.868 -0.415 0.000 1.103 464 T HN 0.077 nan 8.240 nan 0.000 0.486 465 T N 0.935 115.381 114.554 -0.180 0.000 2.893 465 T HA 0.453 4.803 4.350 0.000 0.000 0.293 465 T C 0.251 174.905 174.700 -0.076 0.000 1.027 465 T CA -0.736 61.298 62.100 -0.110 0.000 0.988 465 T CB 0.973 69.788 68.868 -0.089 0.000 1.043 465 T HN 0.776 nan 8.240 nan 0.000 0.461 466 N N 2.639 121.313 118.700 -0.043 0.000 2.235 466 N HA 0.177 4.917 4.740 0.000 0.000 0.209 466 N C -0.330 175.179 175.510 -0.003 0.000 1.122 466 N CA -0.335 52.708 53.050 -0.012 0.000 0.845 466 N CB 0.130 38.616 38.487 -0.001 0.000 1.004 466 N HN 0.380 nan 8.380 nan 0.000 0.499 467 K N 0.348 120.740 120.400 -0.013 0.000 2.482 467 K HA 0.686 5.006 4.320 0.000 0.000 0.251 467 K C -1.220 175.374 176.600 -0.009 0.000 0.936 467 K CA -0.605 55.679 56.287 -0.005 0.000 0.791 467 K CB 2.022 34.516 32.500 -0.009 0.000 1.213 467 K HN 0.103 nan 8.250 nan 0.000 0.428 468 A N 2.362 125.189 122.820 0.011 0.000 2.407 468 A HA 0.584 4.904 4.320 0.000 0.000 0.248 468 A C -0.245 177.343 177.584 0.007 0.000 1.082 468 A CA 0.420 52.469 52.037 0.021 0.000 0.785 468 A CB 0.048 19.077 19.000 0.050 0.000 1.020 468 A HN 0.957 nan 8.150 nan 0.000 0.489 469 S N 0.188 115.880 115.700 -0.014 0.000 2.790 469 S HA 0.455 4.925 4.470 0.000 0.000 0.292 469 S C 0.470 175.066 174.600 -0.007 0.000 1.197 469 S CA 0.115 58.273 58.200 -0.070 0.000 0.851 469 S CB -0.174 62.823 63.200 -0.338 0.000 1.217 469 S HN 1.295 nan 8.310 nan 0.000 0.526 470 Y N 0.554 120.911 120.300 0.095 0.000 2.569 470 Y HA 0.309 4.859 4.550 0.000 0.000 0.293 470 Y C 1.273 177.201 175.900 0.046 0.000 1.144 470 Y CA 0.939 59.036 58.100 -0.005 0.000 1.321 470 Y CB -1.000 37.276 38.460 -0.306 0.000 0.982 470 Y HN 0.451 nan 8.280 nan 0.000 0.558 471 N N 0.585 119.219 118.700 -0.110 0.000 2.336 471 N HA 0.317 5.057 4.740 0.000 0.000 0.189 471 N C 0.630 176.167 175.510 0.046 0.000 1.113 471 N CA 0.930 53.986 53.050 0.011 0.000 0.858 471 N CB 0.843 39.279 38.487 -0.084 0.000 0.970 471 N HN 0.634 nan 8.380 nan 0.000 0.471 472 G N 0.236 109.075 108.800 0.064 0.000 2.331 472 G HA2 -0.076 3.885 3.960 0.000 0.000 0.402 472 G HA3 -0.076 3.885 3.960 0.000 0.000 0.402 472 G C -3.086 171.872 174.900 0.096 0.000 1.275 472 G CA -0.940 44.231 45.100 0.118 0.000 1.003 472 G HN -0.063 nan 8.290 nan 0.000 0.500 473 P HA 0.340 nan 4.420 nan 0.000 0.279 473 P C -0.190 177.157 177.300 0.078 0.000 1.282 473 P CA -0.360 62.808 63.100 0.114 0.000 0.788 473 P CB 0.572 32.360 31.700 0.147 0.000 1.139 474 K N -0.320 120.118 120.400 0.063 0.000 2.469 474 K HA 0.357 4.677 4.320 0.000 0.000 0.274 474 K C 0.940 177.554 176.600 0.023 0.000 0.983 474 K CA 1.309 57.616 56.287 0.032 0.000 0.974 474 K CB -0.586 31.943 32.500 0.050 0.000 0.913 474 K HN 0.903 nan 8.250 nan 0.000 0.493 475 G N 1.930 110.682 108.800 -0.081 0.000 2.337 475 G HA2 -0.138 3.822 3.960 0.000 0.000 0.197 475 G HA3 -0.138 3.822 3.960 0.000 0.000 0.197 475 G C -2.940 171.713 174.900 -0.411 0.000 1.238 475 G CA -1.062 43.889 45.100 -0.248 0.000 1.119 475 G HN 0.459 nan 8.290 nan 0.000 0.514 476 P HA 0.181 nan 4.420 nan 0.000 0.268 476 P C 0.873 178.044 177.300 -0.216 0.000 1.204 476 P CA 1.277 64.140 63.100 -0.395 0.000 0.768 476 P CB 0.976 32.506 31.700 -0.282 0.000 0.842 477 T N -1.734 112.732 114.554 -0.146 0.000 3.037 477 T HA 0.240 4.590 4.350 0.000 0.000 0.252 477 T C 1.318 175.998 174.700 -0.032 0.000 1.073 477 T CA 0.630 62.697 62.100 -0.054 0.000 1.091 477 T CB -0.766 68.128 68.868 0.043 0.000 0.935 477 T HN 0.634 nan 8.240 nan 0.000 0.488 478 G N 1.354 110.129 108.800 -0.040 0.000 2.176 478 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 478 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 478 G C -0.141 174.756 174.900 -0.004 0.000 1.024 478 G CA -0.156 44.918 45.100 -0.045 0.000 0.755 478 G HN 0.607 nan 8.290 nan 0.000 0.507 479 F N 0.166 120.059 119.950 -0.095 0.000 2.602 479 F HA 0.377 4.904 4.527 0.001 0.000 0.367 479 F C 1.712 177.449 175.800 -0.105 0.000 1.126 479 F CA 1.433 59.387 58.000 -0.077 0.000 1.321 479 F CB 0.371 39.340 39.000 -0.053 0.000 1.094 479 F HN 0.278 nan 8.300 nan 0.000 0.594 480 M N 2.502 121.787 119.600 -0.524 0.000 2.957 480 M HA -0.310 4.170 4.480 0.000 0.000 0.196 480 M C 1.323 177.427 176.300 -0.327 0.000 0.616 480 M CA 1.288 56.348 55.300 -0.400 0.000 0.750 480 M CB -2.103 30.375 32.600 -0.203 0.000 2.689 480 M HN 0.685 nan 8.290 nan 0.000 0.285 481 I N 0.579 120.987 120.570 -0.270 0.000 2.118 481 I HA -0.227 3.943 4.170 0.000 0.000 0.241 481 I C -0.545 175.482 176.117 -0.150 0.000 1.070 481 I CA 2.302 63.480 61.300 -0.203 0.000 1.327 481 I CB -1.420 36.490 38.000 -0.150 0.000 1.034 481 I HN 0.247 nan 8.210 nan 0.000 0.405 482 P HA -0.132 nan 4.420 nan 0.000 0.215 482 P C 1.676 178.916 177.300 -0.100 0.000 1.153 482 P CA 1.615 64.656 63.100 -0.099 0.000 0.853 482 P CB -0.134 31.514 31.700 -0.087 0.000 0.788 483 T N -0.196 114.262 114.554 -0.160 0.000 2.674 483 T HA -0.096 4.254 4.350 0.000 0.000 0.265 483 T C 1.713 176.401 174.700 -0.020 0.000 1.039 483 T CA 1.085 63.112 62.100 -0.122 0.000 1.150 483 T CB -0.693 68.047 68.868 -0.213 0.000 0.864 483 T HN -0.051 nan 8.240 nan 0.000 0.427 484 I N 1.112 121.658 120.570 -0.041 0.000 2.252 484 I HA -0.070 4.100 4.170 0.000 0.000 0.245 484 I C 2.574 178.792 176.117 0.168 0.000 1.102 484 I CA 0.869 62.222 61.300 0.088 0.000 1.385 484 I CB -1.515 36.498 38.000 0.022 0.000 1.064 484 I HN 0.110 nan 8.210 nan 0.000 0.414 485 V N 0.825 120.772 119.914 0.054 0.000 2.287 485 V HA -0.305 3.815 4.120 0.000 0.000 0.248 485 V C 2.662 178.792 176.094 0.060 0.000 1.053 485 V CA 1.966 64.293 62.300 0.045 0.000 1.027 485 V CB -0.732 31.088 31.823 -0.004 0.000 0.646 485 V HN 0.376 nan 8.190 nan 0.000 0.447 486 Q N -0.879 118.952 119.800 0.053 0.000 2.084 486 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 486 Q C 1.848 177.904 176.000 0.092 0.000 0.978 486 Q CA 2.371 58.200 55.803 0.043 0.000 0.844 486 Q CB -0.559 28.183 28.738 0.007 0.000 0.898 486 Q HN 0.743 nan 8.270 nan 0.000 0.426 487 W N -0.103 121.184 121.300 -0.022 0.000 2.381 487 W HA -0.078 4.582 4.660 0.000 0.000 0.301 487 W C 1.372 177.899 176.519 0.015 0.000 1.205 487 W CA 1.319 58.665 57.345 0.003 0.000 1.285 487 W CB -0.188 29.286 29.460 0.023 0.000 1.133 487 W HN 0.189 nan 8.180 nan 0.000 0.521 488 L N 0.711 121.980 121.223 0.077 0.000 2.131 488 L HA -0.195 4.145 4.340 0.000 0.000 0.210 488 L C 2.361 179.136 176.870 -0.158 0.000 1.092 488 L CA 1.424 56.202 54.840 -0.103 0.000 0.759 488 L CB -0.748 41.360 42.059 0.082 0.000 0.903 488 L HN -0.086 nan 8.230 nan 0.000 0.435 489 K N -0.169 120.178 120.400 -0.088 0.000 2.360 489 K HA -0.159 4.161 4.320 0.000 0.000 0.201 489 K C 1.482 178.011 176.600 -0.119 0.000 1.046 489 K CA 0.923 57.164 56.287 -0.076 0.000 0.945 489 K CB 0.030 32.511 32.500 -0.033 0.000 0.750 489 K HN 0.435 nan 8.250 nan 0.000 0.464 490 Q N -0.014 119.664 119.800 -0.203 0.000 2.220 490 Q HA 0.063 4.403 4.340 0.000 0.000 0.205 490 Q C -0.048 175.781 176.000 -0.284 0.000 0.865 490 Q CA -0.092 55.585 55.803 -0.211 0.000 0.960 490 Q CB 0.712 29.338 28.738 -0.188 0.000 1.097 490 Q HN 0.146 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.604 119.800 -0.327 0.000 2.315 491 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 491 Q CA 0.000 55.614 55.803 -0.316 0.000 1.022 491 Q CB 0.000 28.491 28.738 -0.412 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481