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_I 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 58.181 58.200 -0.032 0.000 1.107 -2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 -1 N N 1.226 119.902 118.700 -0.039 0.000 2.508 -1 N HA 0.537 5.282 4.740 0.008 0.000 0.264 -1 N C 0.874 176.332 175.510 -0.087 0.000 1.216 -1 N CA 0.527 53.553 53.050 -0.040 0.000 0.943 -1 N CB 0.939 39.423 38.487 -0.005 0.000 1.113 -1 N HN 0.672 nan 8.380 nan 0.000 0.447 0 A N 1.756 124.511 122.820 -0.108 0.000 1.930 0 A HA 0.073 4.397 4.320 0.008 0.000 0.215 0 A C 0.448 177.890 177.584 -0.236 0.000 1.176 0 A CA 1.059 52.983 52.037 -0.188 0.000 0.632 0 A CB -0.021 18.873 19.000 -0.175 0.000 0.819 0 A HN 0.527 nan 8.150 nan 0.000 0.445 1 M N -0.543 118.934 119.600 -0.206 0.000 2.528 1 M HA 0.342 4.827 4.480 0.008 0.000 0.321 1 M C -1.282 174.893 176.300 -0.207 0.000 1.153 1 M CA -0.672 54.444 55.300 -0.307 0.000 0.951 1 M CB 1.256 33.528 32.600 -0.547 0.000 1.705 1 M HN 0.186 nan 8.290 nan 0.000 0.451 2 N N 2.022 120.568 118.700 -0.258 0.000 2.558 2 N HA 0.416 5.161 4.740 0.008 0.000 0.242 2 N C -1.890 173.523 175.510 -0.162 0.000 0.979 2 N CA -0.146 52.837 53.050 -0.111 0.000 0.931 2 N CB 0.306 38.753 38.487 -0.067 0.000 1.122 2 N HN 0.353 nan 8.380 nan 0.000 0.508 3 F N 2.412 122.369 119.950 0.012 0.000 2.424 3 F HA 0.363 4.894 4.527 0.007 0.000 0.356 3 F C 0.816 176.639 175.800 0.038 0.000 1.110 3 F CA -0.247 57.757 58.000 0.007 0.000 1.161 3 F CB 0.928 39.896 39.000 -0.053 0.000 1.115 3 F HN 0.086 nan 8.300 nan 0.000 0.507 4 K N 3.983 124.488 120.400 0.175 0.000 2.345 4 K HA 0.530 4.854 4.320 0.008 0.000 0.255 4 K C -1.449 175.241 176.600 0.150 0.000 0.934 4 K CA -1.053 55.319 56.287 0.142 0.000 0.801 4 K CB 2.529 35.087 32.500 0.097 0.000 1.137 4 K HN 0.400 nan 8.250 nan 0.000 0.424 5 L N 3.794 125.095 121.223 0.130 0.000 2.272 5 L HA 0.317 4.661 4.340 0.008 0.000 0.289 5 L C -0.143 176.794 176.870 0.112 0.000 1.032 5 L CA 0.196 55.107 54.840 0.119 0.000 0.810 5 L CB 0.530 42.645 42.059 0.093 0.000 1.205 5 L HN 0.633 nan 8.230 nan 0.000 0.422 6 N N 2.828 121.602 118.700 0.123 0.000 2.714 6 N HA -0.252 4.493 4.740 0.008 0.000 0.252 6 N C -0.623 174.951 175.510 0.107 0.000 1.014 6 N CA 0.685 53.801 53.050 0.110 0.000 0.735 6 N CB -1.018 37.520 38.487 0.084 0.000 0.924 6 N HN 0.698 nan 8.380 nan 0.000 0.540 7 N N 0.149 118.927 118.700 0.131 0.000 2.482 7 N HA 0.073 4.818 4.740 0.008 0.000 0.260 7 N C 0.325 175.916 175.510 0.136 0.000 1.236 7 N CA 0.081 53.205 53.050 0.123 0.000 0.938 7 N CB 0.420 38.983 38.487 0.126 0.000 1.128 7 N HN 0.200 nan 8.380 nan 0.000 0.448 8 T N -0.963 113.656 114.554 0.109 0.000 2.905 8 T HA -0.047 4.307 4.350 0.008 0.000 0.299 8 T C 0.665 175.454 174.700 0.148 0.000 1.024 8 T CA -0.447 61.713 62.100 0.099 0.000 1.151 8 T CB 0.024 68.939 68.868 0.078 0.000 0.987 8 T HN 0.393 nan 8.240 nan 0.000 0.535 9 L N 3.761 125.050 121.223 0.110 0.000 2.704 9 L HA 0.177 4.521 4.340 0.008 0.000 0.279 9 L C 0.864 177.864 176.870 0.217 0.000 1.147 9 L CA 0.028 54.959 54.840 0.152 0.000 0.994 9 L CB -0.126 41.879 42.059 -0.089 0.000 1.332 9 L HN 0.891 nan 8.230 nan 0.000 0.471 10 S N 2.754 118.648 115.700 0.324 0.000 2.617 10 S HA 0.103 4.578 4.470 0.008 0.000 0.269 10 S C 0.992 175.736 174.600 0.240 0.000 1.292 10 S CA -0.531 57.800 58.200 0.217 0.000 1.010 10 S CB 1.233 64.522 63.200 0.148 0.000 0.944 10 S HN 0.784 nan 8.310 nan 0.000 0.536 11 N N 1.357 120.146 118.700 0.148 0.000 2.422 11 N HA 0.061 4.806 4.740 0.008 0.000 0.181 11 N C 1.287 176.844 175.510 0.080 0.000 1.080 11 N CA 0.531 53.655 53.050 0.122 0.000 0.893 11 N CB 0.078 38.613 38.487 0.079 0.000 0.973 11 N HN 0.751 nan 8.380 nan 0.000 0.456 12 E N -0.632 119.607 120.200 0.065 0.000 2.478 12 E HA 0.131 4.486 4.350 0.008 0.000 0.194 12 E C -0.384 176.218 176.600 0.004 0.000 1.045 12 E CA 0.103 56.518 56.400 0.024 0.000 0.868 12 E CB 0.322 30.032 29.700 0.016 0.000 0.885 12 E HN 0.336 nan 8.360 nan 0.000 0.505 13 I N 2.486 123.070 120.570 0.022 0.000 2.321 13 I HA 0.124 4.299 4.170 0.008 0.000 0.291 13 I C -0.018 176.149 176.117 0.084 0.000 0.998 13 I CA -0.564 60.713 61.300 -0.039 0.000 1.227 13 I CB 1.222 39.037 38.000 -0.309 0.000 1.368 13 I HN -0.002 nan 8.210 nan 0.000 0.466 14 N N 3.115 121.829 118.700 0.023 0.000 2.433 14 N HA 0.123 4.867 4.740 0.008 0.000 0.270 14 N C -0.690 174.919 175.510 0.166 0.000 1.354 14 N CA -0.400 52.610 53.050 -0.067 0.000 0.889 14 N CB 0.720 39.063 38.487 -0.239 0.000 1.285 14 N HN 0.359 nan 8.380 nan 0.000 0.503 15 T N 0.833 115.535 114.554 0.247 0.000 2.861 15 T HA 0.577 4.932 4.350 0.008 0.000 0.287 15 T C -1.118 173.725 174.700 0.238 0.000 1.003 15 T CA -0.564 61.665 62.100 0.216 0.000 0.977 15 T CB 2.137 71.069 68.868 0.106 0.000 0.996 15 T HN 0.160 nan 8.240 nan 0.000 0.448 16 L N 3.344 124.664 121.223 0.161 0.000 2.436 16 L HA 0.701 5.046 4.340 0.008 0.000 0.268 16 L C -1.665 175.208 176.870 0.005 0.000 0.974 16 L CA -0.634 54.221 54.840 0.025 0.000 0.826 16 L CB 1.403 43.330 42.059 -0.220 0.000 1.291 16 L HN 0.676 nan 8.230 nan 0.000 0.406 17 I N 6.090 126.685 120.570 0.042 0.000 2.389 17 I HA 0.510 4.685 4.170 0.008 0.000 0.288 17 I C -0.741 175.430 176.117 0.089 0.000 0.999 17 I CA -0.354 60.995 61.300 0.081 0.000 1.129 17 I CB 1.542 39.639 38.000 0.163 0.000 1.288 17 I HN 0.446 nan 8.210 nan 0.000 0.444 18 I N 4.582 125.148 120.570 -0.007 0.000 2.582 18 I HA 0.470 4.645 4.170 0.008 0.000 0.292 18 I C 0.395 176.336 176.117 -0.293 0.000 1.066 18 I CA -0.697 60.540 61.300 -0.106 0.000 1.053 18 I CB 2.215 40.087 38.000 -0.213 0.000 1.241 18 I HN 0.600 nan 8.210 nan 0.000 0.421 19 G N 6.362 114.719 108.800 -0.739 0.000 2.372 19 G HA2 0.581 4.546 3.960 0.008 0.000 0.283 19 G HA3 0.581 4.546 3.960 0.008 0.000 0.283 19 G C -0.538 174.023 174.900 -0.565 0.000 1.177 19 G CA -0.266 44.217 45.100 -1.028 0.000 0.842 19 G HN 0.340 nan 8.290 nan 0.000 0.503 20 I N 4.430 124.757 120.570 -0.405 0.000 2.382 20 I HA 0.340 4.514 4.170 0.008 0.000 0.286 20 I C -2.183 173.787 176.117 -0.244 0.000 1.002 20 I CA -2.817 58.311 61.300 -0.288 0.000 1.135 20 I CB 1.766 39.612 38.000 -0.257 0.000 1.288 20 I HN 0.304 nan 8.210 nan 0.000 0.448 21 P HA 0.285 nan 4.420 nan 0.000 0.281 21 P C 0.578 177.772 177.300 -0.176 0.000 1.281 21 P CA -0.387 62.613 63.100 -0.167 0.000 0.811 21 P CB 1.694 33.324 31.700 -0.117 0.000 1.154 22 E N -0.683 119.397 120.200 -0.200 0.000 2.110 22 E HA -0.154 4.200 4.350 0.008 0.000 0.193 22 E C 0.034 176.325 176.600 -0.514 0.000 0.988 22 E CA 1.038 57.231 56.400 -0.344 0.000 0.804 22 E CB 0.017 29.496 29.700 -0.369 0.000 0.745 22 E HN 0.455 nan 8.360 nan 0.000 0.458 23 H N -0.123 118.904 119.070 -0.071 0.000 2.708 23 H HA 0.154 4.714 4.556 0.008 0.000 0.320 23 H C 0.595 175.894 175.328 -0.047 0.000 0.991 23 H CA -0.311 55.706 56.048 -0.053 0.000 1.243 23 H CB 1.635 31.372 29.762 -0.042 0.000 1.446 23 H HN 0.098 nan 8.280 nan 0.000 0.502 24 L N 2.293 123.540 121.223 0.039 0.000 2.201 24 L HA -0.211 4.133 4.340 0.008 0.000 0.212 24 L C 1.842 178.728 176.870 0.026 0.000 1.105 24 L CA 1.042 55.883 54.840 0.002 0.000 0.775 24 L CB -0.113 41.930 42.059 -0.027 0.000 0.913 24 L HN 0.555 nan 8.230 nan 0.000 0.440 25 N N -1.363 117.367 118.700 0.050 0.000 2.512 25 N HA -0.187 4.558 4.740 0.008 0.000 0.183 25 N C 1.564 177.107 175.510 0.055 0.000 1.073 25 N CA 0.664 53.737 53.050 0.039 0.000 0.911 25 N CB -0.316 38.187 38.487 0.027 0.000 0.964 25 N HN 0.277 nan 8.380 nan 0.000 0.447 26 Q N -0.076 119.777 119.800 0.089 0.000 2.378 26 Q HA 0.157 4.502 4.340 0.008 0.000 0.205 26 Q C 0.340 176.414 176.000 0.124 0.000 0.954 26 Q CA 0.389 56.281 55.803 0.148 0.000 0.901 26 Q CB 0.235 29.093 28.738 0.199 0.000 0.981 26 Q HN 0.502 nan 8.270 nan 0.000 0.483 27 L N 1.489 122.752 121.223 0.066 0.000 2.375 27 L HA 0.167 4.512 4.340 0.008 0.000 0.268 27 L C 0.494 177.378 176.870 0.022 0.000 1.058 27 L CA -0.773 54.088 54.840 0.036 0.000 0.803 27 L CB 0.851 42.914 42.059 0.006 0.000 1.212 27 L HN -0.079 nan 8.230 nan 0.000 0.451 28 E N 1.967 122.176 120.200 0.016 0.000 2.376 28 E HA 0.048 4.402 4.350 0.008 0.000 0.266 28 E C -0.336 176.273 176.600 0.016 0.000 1.009 28 E CA -0.081 56.328 56.400 0.014 0.000 0.902 28 E CB 0.302 30.011 29.700 0.014 0.000 0.972 28 E HN 0.326 nan 8.360 nan 0.000 0.439 29 R N 2.535 123.045 120.500 0.015 0.000 2.614 29 R HA -0.058 4.286 4.340 0.008 0.000 0.335 29 R C 0.271 176.586 176.300 0.024 0.000 0.859 29 R CA 0.236 56.346 56.100 0.017 0.000 1.123 29 R CB -0.441 29.869 30.300 0.018 0.000 0.887 29 R HN 0.396 nan 8.270 nan 0.000 0.407 30 I N 2.731 123.313 120.570 0.020 0.000 2.598 30 I HA -0.074 4.101 4.170 0.008 0.000 0.284 30 I C 0.639 176.789 176.117 0.054 0.000 1.140 30 I CA 0.704 62.021 61.300 0.028 0.000 1.420 30 I CB 0.537 38.537 38.000 0.000 0.000 1.387 30 I HN 0.587 nan 8.210 nan 0.000 0.553 31 S N 6.603 122.346 115.700 0.072 0.000 2.547 31 S HA 0.663 5.138 4.470 0.008 0.000 0.281 31 S C -0.916 173.765 174.600 0.134 0.000 1.118 31 S CA -0.813 57.441 58.200 0.090 0.000 0.947 31 S CB 1.952 65.187 63.200 0.059 0.000 1.053 31 S HN 0.417 nan 8.310 nan 0.000 0.482 32 F N 3.067 122.990 119.950 -0.046 0.000 2.522 32 F HA 0.620 5.152 4.527 0.008 0.000 0.324 32 F C 0.868 176.569 175.800 -0.165 0.000 1.077 32 F CA -0.274 57.655 58.000 -0.120 0.000 0.944 32 F CB 1.560 40.481 39.000 -0.131 0.000 1.175 32 F HN 1.021 nan 8.300 nan 0.000 0.468 33 N N 1.711 119.708 118.700 -1.172 0.000 3.267 33 N HA -0.333 4.412 4.740 0.008 0.000 0.194 33 N C 0.211 175.220 175.510 -0.836 0.000 0.368 33 N CA 2.269 54.663 53.050 -1.094 0.000 2.017 33 N CB -1.012 36.886 38.487 -0.982 0.000 1.401 33 N HN 0.818 nan 8.380 nan 0.000 0.383 34 H N -1.403 117.537 119.070 -0.218 0.000 3.650 34 H HA 0.406 4.966 4.556 0.008 0.000 0.260 34 H C -0.665 174.624 175.328 -0.064 0.000 1.194 34 H CA 0.014 55.995 56.048 -0.113 0.000 1.135 34 H CB 0.431 30.139 29.762 -0.091 0.000 1.612 34 H HN 0.194 nan 8.280 nan 0.000 0.703 35 I N 1.767 122.350 120.570 0.021 0.000 2.392 35 I HA 0.080 4.255 4.170 0.008 0.000 0.295 35 I C 0.614 176.765 176.117 0.056 0.000 0.985 35 I CA -0.558 60.765 61.300 0.039 0.000 1.221 35 I CB 1.541 39.558 38.000 0.029 0.000 1.366 35 I HN -0.051 nan 8.210 nan 0.000 0.467 36 D N 6.494 126.926 120.400 0.052 0.000 2.339 36 D HA 0.131 4.775 4.640 0.008 0.000 0.256 36 D C 0.643 176.988 176.300 0.074 0.000 1.214 36 D CA 0.047 54.082 54.000 0.057 0.000 0.877 36 D CB 0.853 41.676 40.800 0.039 0.000 1.111 36 D HN 0.571 nan 8.370 nan 0.000 0.478 37 I N 0.711 121.344 120.570 0.106 0.000 3.941 37 I HA 0.087 4.262 4.170 0.008 0.000 0.335 37 I C 1.308 177.499 176.117 0.122 0.000 1.402 37 I CA -0.524 60.872 61.300 0.160 0.000 1.112 37 I CB 0.303 38.480 38.000 0.295 0.000 1.043 37 I HN 0.049 nan 8.210 nan 0.000 0.395 38 T N 2.113 116.706 114.554 0.065 0.000 2.684 38 T HA -0.211 4.143 4.350 0.008 0.000 0.267 38 T C 1.702 176.418 174.700 0.028 0.000 1.036 38 T CA 2.405 64.524 62.100 0.031 0.000 1.148 38 T CB -0.282 68.597 68.868 0.018 0.000 0.863 38 T HN 0.737 nan 8.240 nan 0.000 0.436 39 E N 1.798 122.016 120.200 0.031 0.000 2.285 39 E HA -0.071 4.284 4.350 0.008 0.000 0.194 39 E C 2.206 178.825 176.600 0.032 0.000 0.997 39 E CA 1.223 57.633 56.400 0.017 0.000 0.845 39 E CB -0.305 29.398 29.700 0.005 0.000 0.782 39 E HN 0.599 nan 8.360 nan 0.000 0.491 40 S N 1.320 117.064 115.700 0.074 0.000 2.406 40 S HA -0.048 4.426 4.470 0.008 0.000 0.228 40 S C 2.082 176.771 174.600 0.148 0.000 1.020 40 S CA 0.482 58.754 58.200 0.119 0.000 0.965 40 S CB -0.519 62.777 63.200 0.160 0.000 0.798 40 S HN 0.253 nan 8.310 nan 0.000 0.488 41 L N 0.982 122.271 121.223 0.109 0.000 2.156 41 L HA 0.037 4.381 4.340 0.008 0.000 0.208 41 L C 2.939 179.789 176.870 -0.033 0.000 1.095 41 L CA 1.459 56.300 54.840 0.001 0.000 0.770 41 L CB -0.489 41.526 42.059 -0.073 0.000 0.914 41 L HN 0.325 nan 8.230 nan 0.000 0.439 42 E N 0.552 120.742 120.200 -0.017 0.000 2.106 42 E HA -0.181 4.173 4.350 0.008 0.000 0.192 42 E C 2.288 178.876 176.600 -0.019 0.000 0.984 42 E CA 1.246 57.628 56.400 -0.030 0.000 0.806 42 E CB 0.097 29.780 29.700 -0.027 0.000 0.750 42 E HN 0.228 nan 8.360 nan 0.000 0.458 43 R N -0.413 120.085 120.500 -0.003 0.000 2.090 43 R HA 0.004 4.349 4.340 0.008 0.000 0.228 43 R C 2.441 178.755 176.300 0.023 0.000 1.110 43 R CA 1.175 57.282 56.100 0.013 0.000 0.973 43 R CB -0.265 30.043 30.300 0.014 0.000 0.869 43 R HN 0.255 nan 8.270 nan 0.000 0.440 44 L N 0.638 121.865 121.223 0.008 0.000 2.093 44 L HA -0.151 4.194 4.340 0.008 0.000 0.208 44 L C 2.577 179.388 176.870 -0.098 0.000 1.085 44 L CA 1.256 56.084 54.840 -0.020 0.000 0.755 44 L CB -0.331 41.724 42.059 -0.005 0.000 0.904 44 L HN 0.134 nan 8.230 nan 0.000 0.435 45 K N -0.451 119.876 120.400 -0.122 0.000 2.097 45 K HA -0.243 4.082 4.320 0.008 0.000 0.205 45 K C 2.190 178.648 176.600 -0.237 0.000 1.050 45 K CA 1.370 57.541 56.287 -0.193 0.000 0.938 45 K CB -0.047 32.353 32.500 -0.166 0.000 0.718 45 K HN 0.255 nan 8.250 nan 0.000 0.442 46 H N 0.319 119.239 119.070 -0.249 0.000 2.423 46 H HA 0.018 4.579 4.556 0.008 0.000 0.297 46 H C 1.370 176.468 175.328 -0.384 0.000 1.075 46 H CA 1.604 57.475 56.048 -0.294 0.000 1.342 46 H CB 0.331 29.997 29.762 -0.161 0.000 1.395 46 H HN 0.266 nan 8.280 nan 0.000 0.530 47 Q N -0.698 118.978 119.800 -0.207 0.000 2.403 47 Q HA 0.026 4.370 4.340 0.008 0.000 0.203 47 Q C -0.324 175.616 176.000 -0.101 0.000 0.932 47 Q CA 0.508 56.226 55.803 -0.142 0.000 0.945 47 Q CB 0.301 29.031 28.738 -0.012 0.000 1.045 47 Q HN 0.710 nan 8.270 nan 0.000 0.511 48 H N -2.642 116.370 119.070 -0.098 0.000 2.958 48 H HA -0.208 4.353 4.556 0.008 0.000 0.274 48 H C 0.772 176.059 175.328 -0.067 0.000 1.184 48 H CA 0.768 56.757 56.048 -0.099 0.000 1.143 48 H CB -1.829 27.894 29.762 -0.066 0.000 1.297 48 H HN 0.300 nan 8.280 nan 0.000 0.356 49 I N 0.074 120.639 120.570 -0.008 0.000 2.406 49 I HA -0.040 4.135 4.170 0.008 0.000 0.249 49 I C 1.447 177.521 176.117 -0.071 0.000 1.122 49 I CA 1.253 62.561 61.300 0.013 0.000 1.431 49 I CB 0.130 38.141 38.000 0.019 0.000 1.087 49 I HN 0.290 nan 8.210 nan 0.000 0.424 50 I N -2.277 118.119 120.570 -0.289 0.000 3.067 50 I HA 0.882 5.057 4.170 0.008 0.000 0.312 50 I C -0.092 175.427 176.117 -0.997 0.000 1.073 50 I CA -0.748 60.122 61.300 -0.717 0.000 1.016 50 I CB 1.935 39.683 38.000 -0.421 0.000 1.227 50 I HN -0.111 nan 8.210 nan 0.000 0.456 51 G N 0.643 108.527 108.800 -1.527 0.000 2.721 51 G HA2 0.465 4.430 3.960 0.008 0.000 0.296 51 G HA3 0.465 4.430 3.960 0.008 0.000 0.296 51 G C -0.358 174.321 174.900 -0.369 0.000 1.383 51 G CA -0.007 44.615 45.100 -0.796 0.000 0.788 51 G HN 0.875 nan 8.290 nan 0.000 0.500 52 S N -1.361 114.248 115.700 -0.151 0.000 2.578 52 S HA 0.248 4.723 4.470 0.008 0.000 0.228 52 S C 0.707 175.284 174.600 -0.039 0.000 1.022 52 S CA 0.008 58.141 58.200 -0.110 0.000 0.967 52 S CB 0.070 63.175 63.200 -0.158 0.000 0.914 52 S HN 0.534 nan 8.310 nan 0.000 0.515 53 K N 2.662 123.086 120.400 0.040 0.000 2.491 53 K HA 0.090 4.414 4.320 0.008 0.000 0.279 53 K C -0.475 176.131 176.600 0.010 0.000 1.026 53 K CA -0.074 56.232 56.287 0.031 0.000 1.070 53 K CB 0.277 32.816 32.500 0.065 0.000 0.887 53 K HN 0.153 nan 8.250 nan 0.000 0.481 54 V N 4.652 124.551 119.914 -0.025 0.000 2.506 54 V HA -0.035 4.089 4.120 0.008 0.000 0.296 54 V C 1.484 177.567 176.094 -0.018 0.000 1.004 54 V CA 1.452 63.721 62.300 -0.051 0.000 1.150 54 V CB -0.040 31.741 31.823 -0.069 0.000 0.911 54 V HN 1.170 nan 8.190 nan 0.000 0.476 55 G N 3.637 112.421 108.800 -0.027 0.000 2.162 55 G HA2 -0.294 3.671 3.960 0.008 0.000 0.260 55 G HA3 -0.294 3.671 3.960 0.008 0.000 0.260 55 G C 0.301 175.279 174.900 0.130 0.000 0.976 55 G CA 0.472 45.619 45.100 0.078 0.000 0.655 55 G HN 0.741 nan 8.290 nan 0.000 0.533 56 K N 0.683 121.085 120.400 0.002 0.000 2.234 56 K HA 0.531 4.856 4.320 0.008 0.000 0.282 56 K C 0.435 176.901 176.600 -0.223 0.000 1.039 56 K CA -0.865 55.335 56.287 -0.145 0.000 0.928 56 K CB 0.252 32.644 32.500 -0.180 0.000 1.039 56 K HN 0.047 nan 8.250 nan 0.000 0.470 57 I N 5.441 125.789 120.570 -0.370 0.000 2.342 57 I HA 0.175 4.350 4.170 0.008 0.000 0.291 57 I C -0.592 175.199 176.117 -0.543 0.000 1.010 57 I CA -0.412 60.648 61.300 -0.401 0.000 1.308 57 I CB 0.298 37.972 38.000 -0.543 0.000 1.400 57 I HN 0.554 nan 8.210 nan 0.000 0.488 58 Y N 3.525 123.685 120.300 -0.232 0.000 2.409 58 Y HA 0.521 5.077 4.550 0.009 0.000 0.343 58 Y C 0.688 176.486 175.900 -0.170 0.000 0.973 58 Y CA -0.799 57.198 58.100 -0.171 0.000 1.064 58 Y CB 2.124 40.510 38.460 -0.124 0.000 1.207 58 Y HN 0.569 nan 8.280 nan 0.000 0.452 59 T N -1.145 113.427 114.554 0.031 0.000 2.893 59 T HA 0.803 5.158 4.350 0.008 0.000 0.291 59 T C -0.601 174.144 174.700 0.074 0.000 1.028 59 T CA -0.785 61.339 62.100 0.039 0.000 0.995 59 T CB 2.117 71.024 68.868 0.066 0.000 1.051 59 T HN 0.663 nan 8.240 nan 0.000 0.470 60 T N 0.041 114.642 114.554 0.078 0.000 2.840 60 T HA 0.635 4.989 4.350 0.008 0.000 0.317 60 T C -1.040 173.745 174.700 0.142 0.000 1.401 60 T CA -0.265 61.896 62.100 0.101 0.000 1.028 60 T CB 1.189 70.114 68.868 0.095 0.000 1.317 60 T HN 1.233 nan 8.240 nan 0.000 0.495 61 A N 2.662 125.570 122.820 0.146 0.000 2.450 61 A HA 0.630 4.955 4.320 0.008 0.000 0.255 61 A C -0.859 176.884 177.584 0.266 0.000 1.096 61 A CA -0.040 52.101 52.037 0.173 0.000 0.778 61 A CB -0.410 18.660 19.000 0.117 0.000 1.031 61 A HN 0.729 nan 8.150 nan 0.000 0.494 62 F N 2.144 122.151 119.950 0.096 0.000 2.579 62 F HA 0.374 4.906 4.527 0.008 0.000 0.325 62 F C -1.127 174.761 175.800 0.147 0.000 1.162 62 F CA -1.135 56.920 58.000 0.092 0.000 0.946 62 F CB 1.786 40.823 39.000 0.060 0.000 1.211 62 F HN 0.524 nan 8.300 nan 0.000 0.447 63 D N 4.740 124.940 120.400 -0.335 0.000 2.313 63 D HA 0.345 4.990 4.640 0.008 0.000 0.239 63 D C -0.935 175.119 176.300 -0.410 0.000 1.142 63 D CA 0.375 54.241 54.000 -0.224 0.000 0.847 63 D CB 2.000 42.717 40.800 -0.138 0.000 1.082 63 D HN 0.310 nan 8.370 nan 0.000 0.480 64 V N 4.546 124.398 119.914 -0.103 0.000 2.443 64 V HA 0.257 4.381 4.120 0.008 0.000 0.293 64 V C 0.039 176.185 176.094 0.086 0.000 1.021 64 V CA -0.066 62.208 62.300 -0.042 0.000 0.848 64 V CB 0.471 32.331 31.823 0.062 0.000 0.998 64 V HN 0.767 nan 8.190 nan 0.000 0.424 65 Q N 3.472 123.289 119.800 0.029 0.000 1.555 65 Q HA -0.251 4.093 4.340 0.008 0.000 0.344 65 Q C 0.463 176.492 176.000 0.048 0.000 0.887 65 Q CA 1.925 57.753 55.803 0.042 0.000 0.829 65 Q CB -0.968 27.807 28.738 0.061 0.000 3.625 65 Q HN 1.006 nan 8.270 nan 0.000 0.622 66 D N 0.273 120.712 120.400 0.066 0.000 2.327 66 D HA -0.015 4.629 4.640 0.008 0.000 0.205 66 D C 0.552 176.886 176.300 0.058 0.000 0.989 66 D CA 0.624 54.654 54.000 0.049 0.000 0.873 66 D CB 0.075 40.899 40.800 0.039 0.000 0.955 66 D HN 0.353 nan 8.370 nan 0.000 0.515 67 Q N 0.737 120.599 119.800 0.104 0.000 2.243 67 Q HA 0.271 4.615 4.340 0.008 0.000 0.252 67 Q C -0.885 175.171 176.000 0.093 0.000 0.909 67 Q CA -0.332 55.505 55.803 0.056 0.000 0.922 67 Q CB 1.244 29.989 28.738 0.011 0.000 1.215 67 Q HN -0.106 nan 8.270 nan 0.000 0.427 68 T N 3.998 118.553 114.554 0.002 0.000 2.780 68 T HA 0.284 4.639 4.350 0.008 0.000 0.294 68 T C -1.058 173.641 174.700 -0.001 0.000 0.949 68 T CA 0.009 62.143 62.100 0.057 0.000 1.074 68 T CB 0.091 68.979 68.868 0.034 0.000 0.910 68 T HN 0.346 nan 8.240 nan 0.000 0.501 69 Y N 1.332 121.710 120.300 0.130 0.000 2.457 69 Y HA 0.454 5.009 4.550 0.007 0.000 0.333 69 Y C 0.815 176.804 175.900 0.148 0.000 1.119 69 Y CA -1.242 56.950 58.100 0.154 0.000 1.143 69 Y CB 1.249 39.824 38.460 0.193 0.000 1.230 69 Y HN 0.423 nan 8.280 nan 0.000 0.469 70 R N 3.177 123.833 120.500 0.261 0.000 2.220 70 R HA 0.324 4.668 4.340 0.008 0.000 0.340 70 R C -1.464 174.945 176.300 0.181 0.000 1.076 70 R CA -0.638 55.577 56.100 0.191 0.000 0.920 70 R CB 0.010 30.394 30.300 0.140 0.000 1.062 70 R HN 0.607 nan 8.270 nan 0.000 0.469 71 L N 6.753 128.057 121.223 0.136 0.000 2.276 71 L HA 0.411 4.756 4.340 0.008 0.000 0.286 71 L C -0.864 176.008 176.870 0.003 0.000 1.061 71 L CA -0.080 54.763 54.840 0.005 0.000 0.807 71 L CB 1.149 43.116 42.059 -0.153 0.000 1.177 71 L HN 0.586 nan 8.230 nan 0.000 0.429 72 I N 4.686 125.253 120.570 -0.005 0.000 2.355 72 I HA 0.322 4.496 4.170 0.008 0.000 0.288 72 I C -0.155 175.933 176.117 -0.048 0.000 0.999 72 I CA -0.238 61.062 61.300 -0.000 0.000 1.163 72 I CB 1.648 39.699 38.000 0.086 0.000 1.316 72 I HN 0.524 nan 8.210 nan 0.000 0.454 73 T N 5.866 120.383 114.554 -0.063 0.000 2.797 73 T HA 0.449 4.803 4.350 0.008 0.000 0.279 73 T C -0.839 173.841 174.700 -0.034 0.000 0.991 73 T CA -0.402 61.658 62.100 -0.066 0.000 0.979 73 T CB 1.959 70.787 68.868 -0.067 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.663 123.529 119.914 -0.080 0.000 2.487 74 V HA 0.803 4.928 4.120 0.008 0.000 0.298 74 V C 0.441 176.458 176.094 -0.129 0.000 1.028 74 V CA -0.419 61.834 62.300 -0.079 0.000 0.860 74 V CB 1.372 33.147 31.823 -0.079 0.000 0.991 74 V HN 0.975 nan 8.190 nan 0.000 0.427 75 G N 5.148 113.920 108.800 -0.046 0.000 2.441 75 G HA2 0.407 4.372 3.960 0.008 0.000 0.243 75 G HA3 0.407 4.372 3.960 0.008 0.000 0.243 75 G C 0.293 175.104 174.900 -0.148 0.000 1.281 75 G CA -0.309 44.746 45.100 -0.074 0.000 0.854 75 G HN 0.865 nan 8.290 nan 0.000 0.560 76 L N 1.796 122.911 121.223 -0.180 0.000 2.701 76 L HA 0.332 4.676 4.340 0.008 0.000 0.238 76 L C 1.689 178.477 176.870 -0.137 0.000 1.106 76 L CA 0.386 55.113 54.840 -0.188 0.000 0.898 76 L CB -0.511 41.407 42.059 -0.236 0.000 1.188 76 L HN 0.966 nan 8.230 nan 0.000 0.508 77 G N 1.340 110.067 108.800 -0.122 0.000 2.562 77 G HA2 -0.309 3.656 3.960 0.008 0.000 0.250 77 G HA3 -0.309 3.656 3.960 0.008 0.000 0.250 77 G C -0.184 174.648 174.900 -0.114 0.000 1.269 77 G CA -0.277 44.760 45.100 -0.105 0.000 0.919 77 G HN 0.244 nan 8.290 nan 0.000 0.574 78 N N 0.861 119.502 118.700 -0.098 0.000 2.442 78 N HA 0.263 5.007 4.740 0.008 0.000 0.265 78 N C 1.808 177.248 175.510 -0.116 0.000 1.138 78 N CA 0.001 52.992 53.050 -0.098 0.000 0.956 78 N CB 0.815 39.256 38.487 -0.077 0.000 1.067 78 N HN 0.474 nan 8.380 nan 0.000 0.474 79 L N 3.651 124.789 121.223 -0.142 0.000 2.275 79 L HA -0.113 4.232 4.340 0.008 0.000 0.215 79 L C 2.063 178.793 176.870 -0.232 0.000 1.119 79 L CA 0.967 55.730 54.840 -0.128 0.000 0.790 79 L CB -0.055 41.991 42.059 -0.023 0.000 0.919 79 L HN 0.518 nan 8.230 nan 0.000 0.443 80 K N -0.301 119.834 120.400 -0.442 0.000 2.057 80 K HA -0.093 4.232 4.320 0.008 0.000 0.206 80 K C 1.258 177.778 176.600 -0.133 0.000 1.050 80 K CA 1.715 57.757 56.287 -0.409 0.000 0.935 80 K CB -0.206 32.054 32.500 -0.401 0.000 0.715 80 K HN 0.339 nan 8.250 nan 0.000 0.439 81 T N -0.764 113.728 114.554 -0.103 0.000 3.256 81 T HA 0.241 4.596 4.350 0.008 0.000 0.249 81 T C -0.177 174.504 174.700 -0.032 0.000 0.975 81 T CA -0.643 61.429 62.100 -0.046 0.000 1.011 81 T CB -0.047 68.797 68.868 -0.041 0.000 1.127 81 T HN -0.026 nan 8.240 nan 0.000 0.543 82 R N 2.276 122.764 120.500 -0.020 0.000 2.215 82 R HA 0.441 4.785 4.340 0.008 0.000 0.337 82 R C 0.293 176.605 176.300 0.021 0.000 1.010 82 R CA -0.247 55.846 56.100 -0.013 0.000 0.871 82 R CB 0.578 30.868 30.300 -0.016 0.000 1.134 82 R HN 0.575 nan 8.270 nan 0.000 0.477 83 S N 2.967 118.677 115.700 0.018 0.000 2.655 83 S HA -0.005 4.469 4.470 0.008 0.000 0.265 83 S C 0.918 175.569 174.600 0.084 0.000 1.240 83 S CA -0.620 57.616 58.200 0.060 0.000 0.986 83 S CB 0.538 63.770 63.200 0.054 0.000 0.985 83 S HN 0.697 nan 8.310 nan 0.000 0.562 84 Y N 0.496 120.803 120.300 0.011 0.000 2.293 84 Y HA -0.102 4.452 4.550 0.008 0.000 0.291 84 Y C 2.791 178.693 175.900 0.003 0.000 1.137 84 Y CA 2.081 60.193 58.100 0.021 0.000 1.202 84 Y CB -0.430 38.047 38.460 0.028 0.000 0.990 84 Y HN 0.877 nan 8.280 nan 0.000 0.537 85 Q N 0.053 119.851 119.800 -0.004 0.000 2.084 85 Q HA -0.226 4.118 4.340 0.008 0.000 0.202 85 Q C 1.591 177.419 176.000 -0.287 0.000 0.978 85 Q CA 2.013 57.743 55.803 -0.121 0.000 0.844 85 Q CB -0.149 28.589 28.738 -0.000 0.000 0.898 85 Q HN 0.479 nan 8.270 nan 0.000 0.426 86 D N 0.176 120.461 120.400 -0.193 0.000 2.123 86 D HA -0.200 4.444 4.640 0.008 0.000 0.196 86 D C 1.948 178.092 176.300 -0.261 0.000 0.992 86 D CA 1.468 55.337 54.000 -0.218 0.000 0.833 86 D CB -0.243 40.483 40.800 -0.125 0.000 0.954 86 D HN 0.387 nan 8.370 nan 0.000 0.455 87 M N 0.008 119.480 119.600 -0.213 0.000 2.108 87 M HA -0.130 4.354 4.480 0.008 0.000 0.261 87 M C 2.341 178.548 176.300 -0.155 0.000 1.066 87 M CA 1.058 56.260 55.300 -0.164 0.000 1.107 87 M CB -0.215 32.350 32.600 -0.057 0.000 1.356 87 M HN -0.002 nan 8.290 nan 0.000 0.406 88 L N -0.283 120.752 121.223 -0.314 0.000 2.093 88 L HA -0.205 4.140 4.340 0.008 0.000 0.208 88 L C 2.573 179.241 176.870 -0.338 0.000 1.085 88 L CA 1.227 55.925 54.840 -0.238 0.000 0.755 88 L CB -0.631 41.275 42.059 -0.255 0.000 0.904 88 L HN 0.314 nan 8.230 nan 0.000 0.435 89 K N 0.692 120.674 120.400 -0.697 0.000 2.097 89 K HA -0.137 4.188 4.320 0.008 0.000 0.205 89 K C 2.083 178.403 176.600 -0.468 0.000 1.050 89 K CA 1.115 56.890 56.287 -0.853 0.000 0.938 89 K CB 0.019 32.009 32.500 -0.851 0.000 0.718 89 K HN 0.182 nan 8.250 nan 0.000 0.442 90 I N -0.489 119.879 120.570 -0.335 0.000 2.133 90 I HA -0.272 3.902 4.170 0.008 0.000 0.238 90 I C 1.955 177.914 176.117 -0.262 0.000 1.074 90 I CA 1.524 62.645 61.300 -0.298 0.000 1.342 90 I CB -0.312 37.449 38.000 -0.399 0.000 1.053 90 I HN 0.307 nan 8.210 nan 0.000 0.404 91 W N 0.687 121.910 121.300 -0.129 0.000 2.388 91 W HA -0.074 4.590 4.660 0.007 0.000 0.294 91 W C 2.593 179.059 176.519 -0.089 0.000 1.212 91 W CA 0.865 58.087 57.345 -0.206 0.000 1.271 91 W CB -0.875 28.565 29.460 -0.033 0.000 1.126 91 W HN 0.129 nan 8.180 nan 0.000 0.535 92 G N -0.170 108.763 108.800 0.222 0.000 2.480 92 G HA2 -0.302 3.663 3.960 0.008 0.000 0.216 92 G HA3 -0.302 3.663 3.960 0.008 0.000 0.216 92 G C 0.954 176.013 174.900 0.265 0.000 1.200 92 G CA 1.461 46.713 45.100 0.252 0.000 0.782 92 G HN 0.395 nan 8.290 nan 0.000 0.554 93 H N -0.715 118.444 119.070 0.149 0.000 2.421 93 H HA -0.006 4.554 4.556 0.007 0.000 0.298 93 H C 2.436 177.827 175.328 0.105 0.000 1.087 93 H CA 0.615 56.733 56.048 0.117 0.000 1.330 93 H CB 0.090 29.881 29.762 0.049 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 L N 0.193 121.497 121.223 0.136 0.000 1.976 94 L HA -0.164 4.181 4.340 0.008 0.000 0.209 94 L C 1.625 178.576 176.870 0.136 0.000 1.071 94 L CA 1.604 56.465 54.840 0.035 0.000 0.746 94 L CB -0.617 41.327 42.059 -0.192 0.000 0.890 94 L HN 0.075 nan 8.230 nan 0.000 0.432 95 F N -0.061 120.047 119.950 0.265 0.000 2.216 95 F HA -0.157 4.374 4.527 0.007 0.000 0.300 95 F C 2.618 178.525 175.800 0.179 0.000 1.085 95 F CA 1.205 59.327 58.000 0.202 0.000 1.326 95 F CB -0.980 38.127 39.000 0.178 0.000 1.027 95 F HN 0.259 nan 8.300 nan 0.000 0.497 96 Q N -1.410 118.614 119.800 0.374 0.000 2.079 96 Q HA -0.237 4.108 4.340 0.008 0.000 0.200 96 Q C 2.080 178.231 176.000 0.251 0.000 0.974 96 Q CA 1.679 57.652 55.803 0.283 0.000 0.840 96 Q CB -0.492 28.416 28.738 0.283 0.000 0.898 96 Q HN 0.510 nan 8.270 nan 0.000 0.430 97 Y N 1.012 121.403 120.300 0.151 0.000 2.163 97 Y HA -0.236 4.318 4.550 0.007 0.000 0.288 97 Y C 1.900 177.878 175.900 0.131 0.000 1.136 97 Y CA 1.095 59.261 58.100 0.109 0.000 1.147 97 Y CB -0.022 38.480 38.460 0.071 0.000 0.987 97 Y HN 0.044 nan 8.280 nan 0.000 0.509 98 I N 0.522 121.231 120.570 0.231 0.000 2.151 98 I HA -0.310 3.864 4.170 0.008 0.000 0.243 98 I C 2.209 178.406 176.117 0.134 0.000 1.080 98 I CA 1.559 62.962 61.300 0.171 0.000 1.339 98 I CB -1.216 36.947 38.000 0.271 0.000 1.039 98 I HN 0.241 nan 8.210 nan 0.000 0.409 99 K N 0.840 121.341 120.400 0.169 0.000 2.062 99 K HA -0.052 4.273 4.320 0.008 0.000 0.205 99 K C 2.231 178.968 176.600 0.229 0.000 1.051 99 K CA 1.572 57.991 56.287 0.219 0.000 0.941 99 K CB -0.493 32.074 32.500 0.112 0.000 0.719 99 K HN 0.464 nan 8.250 nan 0.000 0.440 100 S N 1.017 116.771 115.700 0.090 0.000 2.447 100 S HA -0.050 4.425 4.470 0.008 0.000 0.233 100 S C 1.411 175.982 174.600 -0.048 0.000 1.006 100 S CA 0.786 59.005 58.200 0.032 0.000 0.957 100 S CB 0.015 63.215 63.200 -0.000 0.000 0.773 100 S HN 0.157 nan 8.310 nan 0.000 0.507 101 E N 0.399 120.511 120.200 -0.146 0.000 2.479 101 E HA 0.067 4.422 4.350 0.008 0.000 0.193 101 E C -0.154 176.425 176.600 -0.037 0.000 1.049 101 E CA 0.062 56.351 56.400 -0.185 0.000 0.870 101 E CB -0.442 29.005 29.700 -0.422 0.000 0.944 101 E HN 0.800 nan 8.360 nan 0.000 0.492 102 H N -0.127 118.876 119.070 -0.112 0.000 2.713 102 H HA -0.181 4.380 4.556 0.007 0.000 0.311 102 H C -0.548 174.636 175.328 -0.240 0.000 1.175 102 H CA 0.190 56.038 56.048 -0.335 0.000 1.143 102 H CB -1.897 27.588 29.762 -0.461 0.000 1.434 102 H HN 0.123 nan 8.280 nan 0.000 0.418 103 I N 0.852 121.396 120.570 -0.044 0.000 2.416 103 I HA 0.026 4.201 4.170 0.008 0.000 0.288 103 I C 1.397 177.527 176.117 0.021 0.000 1.051 103 I CA 0.434 61.729 61.300 -0.009 0.000 1.375 103 I CB 1.126 39.154 38.000 0.046 0.000 1.407 103 I HN 0.451 nan 8.210 nan 0.000 0.516 104 E N 3.353 123.534 120.200 -0.031 0.000 2.372 104 E HA 0.109 4.463 4.350 0.008 0.000 0.201 104 E C -0.511 176.080 176.600 -0.015 0.000 0.938 104 E CA 0.337 56.734 56.400 -0.005 0.000 0.944 104 E CB 0.657 30.328 29.700 -0.048 0.000 0.937 104 E HN 0.573 nan 8.360 nan 0.000 0.495 105 D N 0.429 120.809 120.400 -0.033 0.000 2.788 105 D HA 0.225 4.869 4.640 0.008 0.000 0.247 105 D C -0.997 175.252 176.300 -0.086 0.000 1.236 105 D CA 0.026 53.985 54.000 -0.069 0.000 0.898 105 D CB 2.374 43.126 40.800 -0.080 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.049 115.536 114.554 -0.112 0.000 2.889 106 T HA 0.411 4.765 4.350 0.008 0.000 0.315 106 T C -1.534 173.098 174.700 -0.113 0.000 1.291 106 T CA -0.476 61.570 62.100 -0.091 0.000 1.028 106 T CB 0.785 69.672 68.868 0.032 0.000 1.235 106 T HN 0.096 nan 8.240 nan 0.000 0.491 107 Y N 2.164 122.525 120.300 0.100 0.000 2.301 107 Y HA 0.698 5.252 4.550 0.008 0.000 0.325 107 Y C 0.089 176.037 175.900 0.080 0.000 1.203 107 Y CA -1.086 57.073 58.100 0.098 0.000 1.255 107 Y CB 1.145 39.660 38.460 0.091 0.000 1.232 107 Y HN 0.424 nan 8.280 nan 0.000 0.501 108 L N 4.050 125.450 121.223 0.294 0.000 2.406 108 L HA 0.458 4.803 4.340 0.008 0.000 0.270 108 L C -1.652 175.370 176.870 0.253 0.000 0.982 108 L CA -0.907 54.079 54.840 0.244 0.000 0.843 108 L CB 1.027 43.218 42.059 0.220 0.000 1.225 108 L HN 0.459 nan 8.230 nan 0.000 0.412 109 L N 5.912 127.283 121.223 0.247 0.000 2.404 109 L HA 0.199 4.543 4.340 0.008 0.000 0.277 109 L C 1.351 178.426 176.870 0.341 0.000 1.184 109 L CA 0.284 55.263 54.840 0.231 0.000 1.013 109 L CB 0.602 42.742 42.059 0.135 0.000 1.318 109 L HN 0.805 nan 8.230 nan 0.000 0.435 110 M N 0.634 120.418 119.600 0.306 0.000 2.279 110 M HA -0.136 4.349 4.480 0.008 0.000 0.264 110 M C 1.361 177.866 176.300 0.341 0.000 1.062 110 M CA 1.457 56.966 55.300 0.349 0.000 1.099 110 M CB -0.257 32.483 32.600 0.233 0.000 1.394 110 M HN 0.471 nan 8.290 nan 0.000 0.426 111 D N -0.694 119.841 120.400 0.226 0.000 2.263 111 D HA -0.096 4.549 4.640 0.008 0.000 0.208 111 D C 2.015 178.390 176.300 0.126 0.000 0.971 111 D CA 1.535 55.628 54.000 0.155 0.000 0.867 111 D CB -0.329 40.534 40.800 0.106 0.000 0.929 111 D HN 0.576 nan 8.370 nan 0.000 0.492 112 S N -0.951 114.821 115.700 0.120 0.000 2.522 112 S HA -0.022 4.452 4.470 0.008 0.000 0.227 112 S C 1.577 176.063 174.600 -0.191 0.000 0.986 112 S CA 0.102 58.266 58.200 -0.061 0.000 0.929 112 S CB -0.391 62.708 63.200 -0.168 0.000 0.769 112 S HN 0.116 nan 8.310 nan 0.000 0.529 113 F N 1.258 121.212 119.950 0.007 0.000 2.656 113 F HA 0.503 5.034 4.527 0.007 0.000 0.291 113 F C 0.662 176.485 175.800 0.038 0.000 1.122 113 F CA -0.464 57.525 58.000 -0.018 0.000 1.427 113 F CB 0.129 39.145 39.000 0.027 0.000 1.125 113 F HN 0.103 nan 8.300 nan 0.000 0.583 114 I N 0.688 121.391 120.570 0.221 0.000 2.315 114 I HA 0.236 4.411 4.170 0.008 0.000 0.291 114 I C 0.226 176.397 176.117 0.091 0.000 1.006 114 I CA -0.416 60.975 61.300 0.151 0.000 1.265 114 I CB 0.945 39.025 38.000 0.134 0.000 1.387 114 I HN -0.072 nan 8.210 nan 0.000 0.475 115 S N 4.460 120.211 115.700 0.086 0.000 2.689 115 S HA 0.426 4.900 4.470 0.008 0.000 0.306 115 S C 0.586 175.187 174.600 0.001 0.000 1.104 115 S CA -0.987 57.260 58.200 0.077 0.000 0.973 115 S CB 1.773 65.087 63.200 0.191 0.000 1.121 115 S HN 0.743 nan 8.310 nan 0.000 0.523 116 K N -0.555 119.763 120.400 -0.137 0.000 2.432 116 K HA -0.003 4.322 4.320 0.008 0.000 0.196 116 K C 0.501 176.930 176.600 -0.284 0.000 1.038 116 K CA 0.935 57.065 56.287 -0.260 0.000 0.986 116 K CB -0.534 31.733 32.500 -0.389 0.000 0.782 116 K HN 0.651 nan 8.250 nan 0.000 0.485 117 Y N 1.557 121.863 120.300 0.009 0.000 2.517 117 Y HA 0.140 4.694 4.550 0.008 0.000 0.281 117 Y C 0.370 176.278 175.900 0.014 0.000 1.125 117 Y CA -0.046 58.060 58.100 0.009 0.000 1.283 117 Y CB 0.255 38.720 38.460 0.008 0.000 1.042 117 Y HN 0.080 nan 8.280 nan 0.000 0.547 118 D N -1.051 119.429 120.400 0.134 0.000 2.497 118 D HA 0.161 4.806 4.640 0.008 0.000 0.243 118 D C -0.888 175.443 176.300 0.052 0.000 1.039 118 D CA -0.742 53.318 54.000 0.099 0.000 1.052 118 D CB 1.186 42.053 40.800 0.111 0.000 1.344 118 D HN -0.060 nan 8.370 nan 0.000 0.553 119 Q N 0.871 120.697 119.800 0.043 0.000 2.256 119 Q HA 0.181 4.526 4.340 0.008 0.000 0.254 119 Q C 0.674 176.664 176.000 -0.017 0.000 0.916 119 Q CA -0.514 55.289 55.803 0.000 0.000 0.932 119 Q CB 1.418 30.150 28.738 -0.010 0.000 1.207 119 Q HN 0.330 nan 8.270 nan 0.000 0.426 120 L N 3.655 124.838 121.223 -0.067 0.000 1.994 120 L HA -0.202 4.143 4.340 0.008 0.000 0.208 120 L C 2.082 178.823 176.870 -0.215 0.000 1.071 120 L CA 2.716 57.496 54.840 -0.100 0.000 0.745 120 L CB -0.792 41.195 42.059 -0.119 0.000 0.892 120 L HN 0.875 nan 8.230 nan 0.000 0.431 121 S N -1.373 114.082 115.700 -0.408 0.000 2.420 121 S HA -0.214 4.261 4.470 0.008 0.000 0.237 121 S C 1.632 176.088 174.600 -0.240 0.000 1.023 121 S CA 1.393 59.193 58.200 -0.667 0.000 0.991 121 S CB -0.877 61.898 63.200 -0.708 0.000 0.792 121 S HN 0.568 nan 8.310 nan 0.000 0.488 122 D N 1.246 121.598 120.400 -0.080 0.000 2.162 122 D HA 0.058 4.703 4.640 0.008 0.000 0.203 122 D C 2.101 178.503 176.300 0.169 0.000 0.967 122 D CA 0.780 54.834 54.000 0.091 0.000 0.840 122 D CB -0.443 40.435 40.800 0.130 0.000 0.972 122 D HN 0.373 nan 8.370 nan 0.000 0.482 123 V N 0.947 120.940 119.914 0.131 0.000 2.307 123 V HA -0.161 3.964 4.120 0.008 0.000 0.245 123 V C 2.516 178.699 176.094 0.149 0.000 1.045 123 V CA 1.108 63.559 62.300 0.252 0.000 1.024 123 V CB -0.424 31.561 31.823 0.270 0.000 0.651 123 V HN 0.185 nan 8.190 nan 0.000 0.449 124 L N -1.262 119.960 121.223 -0.001 0.000 2.217 124 L HA -0.136 4.208 4.340 0.008 0.000 0.211 124 L C 2.421 179.208 176.870 -0.140 0.000 1.107 124 L CA 1.182 55.948 54.840 -0.124 0.000 0.783 124 L CB -0.484 41.532 42.059 -0.071 0.000 0.919 124 L HN 0.349 nan 8.230 nan 0.000 0.442 125 M N 0.373 119.961 119.600 -0.020 0.000 2.067 125 M HA -0.134 4.351 4.480 0.008 0.000 0.260 125 M C 2.382 178.685 176.300 0.006 0.000 1.069 125 M CA 2.143 57.463 55.300 0.033 0.000 1.117 125 M CB -0.387 32.285 32.600 0.119 0.000 1.334 125 M HN 0.177 nan 8.290 nan 0.000 0.407 126 A N -0.974 121.880 122.820 0.057 0.000 1.908 126 A HA -0.229 4.095 4.320 0.008 0.000 0.218 126 A C 2.473 179.934 177.584 -0.206 0.000 1.181 126 A CA 1.895 53.945 52.037 0.022 0.000 0.627 126 A CB -1.778 17.291 19.000 0.114 0.000 0.818 126 A HN 0.751 nan 8.150 nan 0.000 0.445 127 C N -0.657 118.223 119.300 -0.700 0.000 2.413 127 C HA -0.025 4.440 4.460 0.008 0.000 0.276 127 C C 2.954 177.676 174.990 -0.448 0.000 1.236 127 C CA 1.346 59.652 59.018 -1.186 0.000 1.735 127 C CB -1.571 25.235 27.740 -1.555 0.000 2.031 127 C HN 0.619 nan 8.230 nan 0.000 0.474 128 G N 0.182 108.749 108.800 -0.389 0.000 2.404 128 G HA2 -0.117 3.848 3.960 0.008 0.000 0.215 128 G HA3 -0.117 3.848 3.960 0.008 0.000 0.215 128 G C 1.522 176.333 174.900 -0.149 0.000 1.174 128 G CA 1.154 46.071 45.100 -0.306 0.000 0.780 128 G HN 0.594 nan 8.290 nan 0.000 0.537 129 I N 0.308 120.833 120.570 -0.076 0.000 2.142 129 I HA -0.175 3.999 4.170 0.008 0.000 0.240 129 I C 2.909 179.041 176.117 0.025 0.000 1.078 129 I CA 1.016 62.312 61.300 -0.007 0.000 1.343 129 I CB -0.186 37.840 38.000 0.044 0.000 1.046 129 I HN 0.102 nan 8.210 nan 0.000 0.405 130 Q N 0.502 120.352 119.800 0.083 0.000 2.291 130 Q HA -0.129 4.216 4.340 0.008 0.000 0.205 130 Q C 2.400 178.498 176.000 0.163 0.000 0.970 130 Q CA 1.681 57.612 55.803 0.212 0.000 0.876 130 Q CB -0.490 28.483 28.738 0.393 0.000 0.935 130 Q HN 0.642 nan 8.270 nan 0.000 0.455 131 S N 0.023 115.641 115.700 -0.136 0.000 2.442 131 S HA -0.100 4.375 4.470 0.008 0.000 0.236 131 S C 1.494 175.958 174.600 -0.227 0.000 1.007 131 S CA 0.878 58.732 58.200 -0.578 0.000 0.965 131 S CB 0.142 62.968 63.200 -0.624 0.000 0.773 131 S HN 0.232 nan 8.310 nan 0.000 0.504 132 E N 0.811 120.966 120.200 -0.075 0.000 2.306 132 E HA 0.186 4.541 4.350 0.008 0.000 0.201 132 E C 2.173 178.813 176.600 0.066 0.000 0.874 132 E CA 0.151 56.547 56.400 -0.007 0.000 0.972 132 E CB -0.300 29.397 29.700 -0.005 0.000 0.957 132 E HN 0.548 nan 8.360 nan 0.000 0.492 133 R N 1.102 121.642 120.500 0.065 0.000 2.073 133 R HA 0.022 4.367 4.340 0.008 0.000 0.229 133 R C 2.116 178.502 176.300 0.142 0.000 1.120 133 R CA 1.361 57.509 56.100 0.079 0.000 0.967 133 R CB -0.075 30.257 30.300 0.054 0.000 0.862 133 R HN 0.083 nan 8.270 nan 0.000 0.436 134 A N -0.127 122.797 122.820 0.173 0.000 2.014 134 A HA -0.081 4.244 4.320 0.008 0.000 0.218 134 A C 1.843 179.552 177.584 0.209 0.000 1.163 134 A CA 1.577 53.742 52.037 0.214 0.000 0.652 134 A CB -0.378 18.793 19.000 0.285 0.000 0.808 134 A HN 0.571 nan 8.150 nan 0.000 0.449 135 T N -4.232 110.430 114.554 0.179 0.000 3.122 135 T HA 0.195 4.550 4.350 0.008 0.000 0.250 135 T C 0.322 175.097 174.700 0.125 0.000 1.067 135 T CA -0.401 61.778 62.100 0.132 0.000 0.966 135 T CB -0.647 68.256 68.868 0.058 0.000 1.002 135 T HN 0.297 nan 8.240 nan 0.000 0.542 136 Y N 3.744 124.076 120.300 0.054 0.000 2.610 136 Y HA 0.311 4.865 4.550 0.006 0.000 0.332 136 Y C 0.222 176.174 175.900 0.087 0.000 1.201 136 Y CA -0.613 57.525 58.100 0.062 0.000 1.465 136 Y CB 0.442 38.942 38.460 0.067 0.000 1.283 136 Y HN 0.503 nan 8.280 nan 0.000 0.563 137 E N 5.484 125.310 120.200 -0.623 0.000 2.343 137 E HA 0.286 4.641 4.350 0.008 0.000 0.278 137 E C -2.123 174.164 176.600 -0.521 0.000 0.910 137 E CA -0.887 55.234 56.400 -0.464 0.000 0.757 137 E CB 1.436 31.035 29.700 -0.168 0.000 1.218 137 E HN 0.562 nan 8.360 nan 0.000 0.435 138 F N 3.738 123.473 119.950 -0.358 0.000 2.319 138 F HA 0.259 4.790 4.527 0.006 0.000 0.356 138 F C -0.421 175.424 175.800 0.076 0.000 1.100 138 F CA -0.718 57.253 58.000 -0.048 0.000 1.220 138 F CB 0.744 39.788 39.000 0.072 0.000 1.506 138 F HN 0.521 nan 8.300 nan 0.000 0.512 139 D N 0.363 120.652 120.400 -0.186 0.000 2.501 139 D HA 0.030 4.675 4.640 0.008 0.000 0.226 139 D C 0.909 177.022 176.300 -0.313 0.000 1.198 139 D CA 0.010 53.904 54.000 -0.177 0.000 0.830 139 D CB -0.734 39.969 40.800 -0.162 0.000 1.014 139 D HN 0.465 nan 8.370 nan 0.000 0.496 140 H N -0.543 118.203 119.070 -0.539 0.000 2.491 140 H HA 0.023 4.583 4.556 0.007 0.000 0.290 140 H C 0.361 175.349 175.328 -0.567 0.000 1.050 140 H CA 1.189 56.874 56.048 -0.606 0.000 1.309 140 H CB -0.103 29.131 29.762 -0.880 0.000 1.392 140 H HN 0.238 nan 8.280 nan 0.000 0.554 141 Y N 0.133 120.385 120.300 -0.080 0.000 2.507 141 Y HA 0.194 4.748 4.550 0.008 0.000 0.254 141 Y C 0.346 176.237 175.900 -0.016 0.000 1.171 141 Y CA -0.380 57.711 58.100 -0.015 0.000 1.238 141 Y CB 0.557 39.046 38.460 0.048 0.000 1.148 141 Y HN -0.128 nan 8.280 nan 0.000 0.525 142 K N 0.104 120.532 120.400 0.047 0.000 2.205 142 K HA 0.239 4.563 4.320 0.008 0.000 0.279 142 K C 0.797 177.385 176.600 -0.020 0.000 1.027 142 K CA -0.026 56.273 56.287 0.020 0.000 0.932 142 K CB 1.882 34.380 32.500 -0.003 0.000 1.032 142 K HN 0.025 nan 8.250 nan 0.000 0.466 143 S N 0.802 116.499 115.700 -0.005 0.000 2.406 143 S HA -0.098 4.377 4.470 0.008 0.000 0.228 143 S C 1.199 175.780 174.600 -0.031 0.000 1.020 143 S CA 0.986 59.175 58.200 -0.019 0.000 0.965 143 S CB 0.066 63.262 63.200 -0.006 0.000 0.798 143 S HN 0.715 nan 8.310 nan 0.000 0.488 144 S N 2.313 117.998 115.700 -0.026 0.000 2.704 144 S HA 0.231 4.706 4.470 0.008 0.000 0.241 144 S C -0.141 174.435 174.600 -0.040 0.000 1.264 144 S CA -0.876 57.306 58.200 -0.030 0.000 1.236 144 S CB -0.686 62.502 63.200 -0.020 0.000 0.928 144 S HN 0.461 nan 8.310 nan 0.000 0.492 145 K N 1.686 122.049 120.400 -0.061 0.000 2.297 145 K HA 0.296 4.621 4.320 0.008 0.000 0.286 145 K C 0.006 176.566 176.600 -0.067 0.000 1.053 145 K CA -0.803 55.434 56.287 -0.083 0.000 0.940 145 K CB 0.703 33.117 32.500 -0.144 0.000 1.019 145 K HN 0.416 nan 8.250 nan 0.000 0.475 146 K N 1.719 122.093 120.400 -0.044 0.000 2.237 146 K HA 0.300 4.624 4.320 0.008 0.000 0.270 146 K C -0.279 176.323 176.600 0.003 0.000 1.015 146 K CA -0.678 55.603 56.287 -0.011 0.000 0.949 146 K CB 0.895 33.411 32.500 0.026 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.673 126.511 122.820 0.030 0.000 2.488 147 A HA 0.217 4.541 4.320 0.008 0.000 0.249 147 A C -1.791 175.870 177.584 0.128 0.000 1.083 147 A CA -1.232 50.832 52.037 0.045 0.000 0.768 147 A CB -0.645 18.381 19.000 0.043 0.000 1.017 147 A HN 0.703 nan 8.150 nan 0.000 0.496 148 P HA 0.399 nan 4.420 nan 0.000 0.271 148 P C -0.926 176.439 177.300 0.107 0.000 1.216 148 P CA 0.244 63.359 63.100 0.025 0.000 0.771 148 P CB 0.331 31.990 31.700 -0.069 0.000 0.864 149 F N 0.078 119.989 119.950 -0.065 0.000 2.577 149 F HA 0.656 5.187 4.527 0.007 0.000 0.318 149 F C -0.531 175.199 175.800 -0.117 0.000 1.065 149 F CA -1.417 56.524 58.000 -0.098 0.000 0.929 149 F CB 1.578 40.475 39.000 -0.173 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.919 122.311 120.400 -0.013 0.000 2.183 150 K HA 0.382 4.707 4.320 0.008 0.000 0.274 150 K C -0.896 175.688 176.600 -0.026 0.000 1.009 150 K CA -0.502 55.725 56.287 -0.100 0.000 0.888 150 K CB 1.801 34.269 32.500 -0.054 0.000 1.078 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 T N 3.170 117.653 114.554 -0.118 0.000 2.743 151 T HA 0.215 4.569 4.350 0.008 0.000 0.292 151 T C -0.015 174.614 174.700 -0.118 0.000 0.972 151 T CA -0.737 61.326 62.100 -0.061 0.000 0.967 151 T CB 0.243 69.073 68.868 -0.063 0.000 0.926 151 T HN 0.244 nan 8.240 nan 0.000 0.459 152 N N 4.120 122.773 118.700 -0.080 0.000 2.401 152 N HA 0.211 4.955 4.740 0.008 0.000 0.255 152 N C -0.670 174.773 175.510 -0.111 0.000 1.110 152 N CA -0.178 52.815 53.050 -0.095 0.000 0.949 152 N CB 0.888 39.341 38.487 -0.056 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.802 123.918 121.223 -0.177 0.000 2.259 153 L HA 0.263 4.608 4.340 0.008 0.000 0.288 153 L C 0.431 177.287 176.870 -0.023 0.000 1.051 153 L CA -0.441 54.312 54.840 -0.144 0.000 0.824 153 L CB 0.503 42.347 42.059 -0.358 0.000 1.206 153 L HN 0.244 nan 8.230 nan 0.000 0.429 154 N N 5.976 124.705 118.700 0.048 0.000 2.521 154 N HA 0.260 5.004 4.740 0.008 0.000 0.236 154 N C -0.589 175.072 175.510 0.252 0.000 1.067 154 N CA -0.280 52.865 53.050 0.158 0.000 0.939 154 N CB 1.076 39.676 38.487 0.188 0.000 1.201 154 N HN 0.436 nan 8.380 nan 0.000 0.511 155 L N 3.308 124.659 121.223 0.213 0.000 2.367 155 L HA 0.358 4.703 4.340 0.008 0.000 0.275 155 L C 0.416 177.410 176.870 0.207 0.000 1.129 155 L CA -0.014 54.957 54.840 0.219 0.000 0.839 155 L CB 0.467 42.649 42.059 0.205 0.000 1.133 155 L HN 0.284 nan 8.230 nan 0.000 0.453 156 I N 2.869 123.562 120.570 0.206 0.000 2.382 156 I HA 0.292 4.466 4.170 0.008 0.000 0.286 156 I C -0.073 176.131 176.117 0.144 0.000 1.002 156 I CA 0.083 61.480 61.300 0.163 0.000 1.135 156 I CB 1.802 39.897 38.000 0.159 0.000 1.288 156 I HN 0.537 nan 8.210 nan 0.000 0.448 157 S N 3.900 119.669 115.700 0.116 0.000 2.547 157 S HA 0.294 4.769 4.470 0.008 0.000 0.281 157 S C 0.453 175.101 174.600 0.079 0.000 1.118 157 S CA -0.536 57.727 58.200 0.104 0.000 0.947 157 S CB 1.948 65.212 63.200 0.106 0.000 1.053 157 S HN 0.745 nan 8.310 nan 0.000 0.482 158 E N 1.721 121.963 120.200 0.070 0.000 2.216 158 E HA 0.047 4.402 4.350 0.008 0.000 0.192 158 E C 0.024 176.654 176.600 0.050 0.000 0.988 158 E CA 0.647 57.080 56.400 0.055 0.000 0.834 158 E CB 0.273 30.003 29.700 0.050 0.000 0.772 158 E HN 0.593 nan 8.360 nan 0.000 0.479 159 S N 0.533 116.265 115.700 0.053 0.000 2.440 159 S HA 0.372 4.846 4.470 0.008 0.000 0.142 159 S C -0.873 173.758 174.600 0.052 0.000 1.578 159 S CA -0.916 57.312 58.200 0.046 0.000 1.260 159 S CB 0.749 63.972 63.200 0.037 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.406 123.664 121.223 0.058 0.000 2.513 160 L HA 0.602 4.947 4.340 0.008 0.000 0.261 160 L C -1.219 175.687 176.870 0.061 0.000 0.945 160 L CA -0.587 54.290 54.840 0.063 0.000 0.848 160 L CB 2.010 44.112 42.059 0.073 0.000 1.334 160 L HN 0.537 nan 8.230 nan 0.000 0.407 161 I N 1.682 122.288 120.570 0.059 0.000 4.399 161 I HA 0.210 4.384 4.170 0.008 0.000 0.301 161 I C 0.249 176.396 176.117 0.049 0.000 1.198 161 I CA -0.002 61.329 61.300 0.052 0.000 1.315 161 I CB 0.340 38.368 38.000 0.046 0.000 1.452 161 I HN 0.510 nan 8.210 nan 0.000 0.457 162 E N 1.508 121.746 120.200 0.062 0.000 2.299 162 E HA 0.162 4.517 4.350 0.008 0.000 0.272 162 E C 0.357 176.984 176.600 0.045 0.000 1.043 162 E CA 0.283 56.718 56.400 0.058 0.000 0.895 162 E CB 0.872 30.637 29.700 0.107 0.000 1.011 162 E HN 0.128 nan 8.360 nan 0.000 0.432 163 L N 4.326 125.536 121.223 -0.023 0.000 2.766 163 L HA 0.221 4.566 4.340 0.008 0.000 0.242 163 L C 0.608 177.340 176.870 -0.230 0.000 1.136 163 L CA 0.409 55.172 54.840 -0.129 0.000 0.933 163 L CB 0.373 42.345 42.059 -0.145 0.000 1.241 163 L HN 0.535 nan 8.230 nan 0.000 0.522 164 D N -0.477 119.830 120.400 -0.156 0.000 2.219 164 D HA -0.156 4.489 4.640 0.008 0.000 0.205 164 D C 1.793 177.930 176.300 -0.272 0.000 0.970 164 D CA 1.341 55.217 54.000 -0.206 0.000 0.851 164 D CB -0.002 40.627 40.800 -0.286 0.000 0.943 164 D HN 0.324 nan 8.370 nan 0.000 0.488 165 F N 0.611 120.485 119.950 -0.127 0.000 2.293 165 F HA 0.021 4.553 4.527 0.007 0.000 0.300 165 F C 2.303 177.981 175.800 -0.204 0.000 1.086 165 F CA 0.394 58.318 58.000 -0.126 0.000 1.375 165 F CB -0.291 38.651 39.000 -0.098 0.000 1.045 165 F HN -0.051 nan 8.300 nan 0.000 0.516 166 I N -1.111 119.345 120.570 -0.189 0.000 2.277 166 I HA -0.240 3.935 4.170 0.008 0.000 0.243 166 I C 2.358 178.258 176.117 -0.363 0.000 1.094 166 I CA 0.893 61.929 61.300 -0.440 0.000 1.393 166 I CB -0.570 36.929 38.000 -0.835 0.000 1.078 166 I HN 0.094 nan 8.210 nan 0.000 0.417 167 H N 0.542 119.466 119.070 -0.243 0.000 2.456 167 H HA -0.174 4.387 4.556 0.007 0.000 0.296 167 H C 2.009 177.259 175.328 -0.129 0.000 1.079 167 H CA 1.322 57.265 56.048 -0.175 0.000 1.322 167 H CB -0.236 29.445 29.762 -0.135 0.000 1.388 167 H HN 0.465 nan 8.280 nan 0.000 0.538 168 E N 0.176 120.369 120.200 -0.012 0.000 2.072 168 E HA -0.087 4.268 4.350 0.008 0.000 0.191 168 E C 2.464 179.052 176.600 -0.019 0.000 0.985 168 E CA 0.798 57.185 56.400 -0.022 0.000 0.801 168 E CB -0.111 29.570 29.700 -0.032 0.000 0.750 168 E HN 0.459 nan 8.360 nan 0.000 0.452 169 G N 1.046 109.822 108.800 -0.041 0.000 2.408 169 G HA2 -0.210 3.754 3.960 0.008 0.000 0.217 169 G HA3 -0.210 3.754 3.960 0.008 0.000 0.217 169 G C 1.563 176.433 174.900 -0.051 0.000 1.150 169 G CA 0.673 45.745 45.100 -0.045 0.000 0.776 169 G HN 0.222 nan 8.290 nan 0.000 0.542 170 I N 1.863 122.392 120.570 -0.068 0.000 2.179 170 I HA -0.226 3.948 4.170 0.008 0.000 0.242 170 I C 3.180 179.287 176.117 -0.017 0.000 1.088 170 I CA 1.633 62.910 61.300 -0.039 0.000 1.357 170 I CB -0.210 37.786 38.000 -0.005 0.000 1.051 170 I HN 0.328 nan 8.210 nan 0.000 0.409 171 S N 0.843 116.535 115.700 -0.013 0.000 2.402 171 S HA -0.094 4.381 4.470 0.008 0.000 0.229 171 S C 1.962 176.556 174.600 -0.010 0.000 1.021 171 S CA 0.819 59.013 58.200 -0.010 0.000 0.974 171 S CB -0.745 62.446 63.200 -0.014 0.000 0.800 171 S HN 0.403 nan 8.310 nan 0.000 0.484 172 I N 2.233 122.795 120.570 -0.012 0.000 2.202 172 I HA -0.026 4.149 4.170 0.008 0.000 0.242 172 I C 2.947 179.054 176.117 -0.016 0.000 1.091 172 I CA 1.135 62.427 61.300 -0.013 0.000 1.368 172 I CB -1.031 36.966 38.000 -0.006 0.000 1.058 172 I HN 0.470 nan 8.210 nan 0.000 0.410 173 G N -0.068 108.724 108.800 -0.013 0.000 2.440 173 G HA2 -0.256 3.708 3.960 0.008 0.000 0.218 173 G HA3 -0.256 3.708 3.960 0.008 0.000 0.218 173 G C 1.580 176.470 174.900 -0.017 0.000 1.154 173 G CA 0.452 45.544 45.100 -0.013 0.000 0.767 173 G HN 0.401 nan 8.290 nan 0.000 0.552 174 Q N 0.231 120.025 119.800 -0.009 0.000 2.224 174 Q HA -0.020 4.325 4.340 0.008 0.000 0.203 174 Q C 2.922 178.915 176.000 -0.011 0.000 0.970 174 Q CA 1.145 56.948 55.803 -0.001 0.000 0.865 174 Q CB 0.004 28.746 28.738 0.007 0.000 0.922 174 Q HN 0.458 nan 8.270 nan 0.000 0.445 175 S N 0.669 116.361 115.700 -0.013 0.000 2.387 175 S HA -0.061 4.414 4.470 0.008 0.000 0.226 175 S C 1.886 176.463 174.600 -0.040 0.000 1.026 175 S CA 0.725 58.917 58.200 -0.013 0.000 0.972 175 S CB -0.055 63.142 63.200 -0.005 0.000 0.814 175 S HN 0.296 nan 8.310 nan 0.000 0.477 176 I N 2.190 122.724 120.570 -0.060 0.000 2.252 176 I HA -0.177 3.998 4.170 0.008 0.000 0.245 176 I C 1.906 177.924 176.117 -0.165 0.000 1.102 176 I CA 0.873 62.115 61.300 -0.098 0.000 1.385 176 I CB -0.402 37.542 38.000 -0.093 0.000 1.064 176 I HN 0.204 nan 8.210 nan 0.000 0.414 177 N N 0.717 119.316 118.700 -0.167 0.000 2.244 177 N HA -0.145 4.599 4.740 0.008 0.000 0.183 177 N C 1.739 177.172 175.510 -0.128 0.000 1.016 177 N CA 0.930 53.833 53.050 -0.247 0.000 0.866 177 N CB -0.374 38.099 38.487 -0.023 0.000 0.980 177 N HN 0.222 nan 8.380 nan 0.000 0.430 178 L N 0.875 122.045 121.223 -0.089 0.000 2.046 178 L HA -0.008 4.336 4.340 0.008 0.000 0.208 178 L C 2.015 178.844 176.870 -0.068 0.000 1.077 178 L CA 1.498 56.260 54.840 -0.130 0.000 0.747 178 L CB -0.816 41.161 42.059 -0.138 0.000 0.896 178 L HN 0.120 nan 8.230 nan 0.000 0.432 179 A N -0.419 122.409 122.820 0.014 0.000 1.902 179 A HA -0.216 4.109 4.320 0.008 0.000 0.217 179 A C 2.422 180.027 177.584 0.036 0.000 1.181 179 A CA 1.772 53.872 52.037 0.104 0.000 0.623 179 A CB -0.560 18.456 19.000 0.027 0.000 0.818 179 A HN 0.495 nan 8.150 nan 0.000 0.443 180 R N -0.414 120.016 120.500 -0.117 0.000 2.091 180 R HA -0.136 4.209 4.340 0.008 0.000 0.238 180 R C 1.659 177.928 176.300 -0.051 0.000 1.136 180 R CA 1.519 57.508 56.100 -0.184 0.000 0.959 180 R CB -0.376 29.563 30.300 -0.603 0.000 0.856 180 R HN 0.470 nan 8.270 nan 0.000 0.437 181 D N -0.068 120.330 120.400 -0.004 0.000 2.117 181 D HA -0.152 4.493 4.640 0.008 0.000 0.197 181 D C 1.657 177.905 176.300 -0.087 0.000 0.987 181 D CA 1.225 55.244 54.000 0.031 0.000 0.829 181 D CB -0.181 40.588 40.800 -0.052 0.000 0.961 181 D HN 0.074 nan 8.370 nan 0.000 0.460 182 F N 1.198 121.154 119.950 0.010 0.000 2.134 182 F HA -0.104 4.427 4.527 0.007 0.000 0.299 182 F C 2.719 178.449 175.800 -0.118 0.000 1.097 182 F CA 0.738 58.720 58.000 -0.031 0.000 1.264 182 F CB -0.644 38.375 39.000 0.032 0.000 1.001 182 F HN -0.130 nan 8.300 nan 0.000 0.479 183 S N -0.232 115.534 115.700 0.110 0.000 2.368 183 S HA -0.141 4.334 4.470 0.008 0.000 0.224 183 S C 1.797 176.468 174.600 0.117 0.000 1.029 183 S CA 1.030 59.309 58.200 0.132 0.000 0.988 183 S CB -0.342 62.955 63.200 0.163 0.000 0.838 183 S HN 0.347 nan 8.310 nan 0.000 0.462 184 N N 0.710 119.354 118.700 -0.094 0.000 2.459 184 N HA 0.108 4.853 4.740 0.008 0.000 0.181 184 N C 0.402 175.605 175.510 -0.512 0.000 1.046 184 N CA 0.239 53.050 53.050 -0.398 0.000 0.904 184 N CB -0.345 37.495 38.487 -1.078 0.000 0.964 184 N HN 0.334 nan 8.380 nan 0.000 0.444 185 M N 1.878 121.306 119.600 -0.286 0.000 2.260 185 M HA 0.069 4.553 4.480 0.008 0.000 0.348 185 M C -2.267 173.965 176.300 -0.113 0.000 1.342 185 M CA -1.263 54.019 55.300 -0.031 0.000 1.040 185 M CB 0.557 33.206 32.600 0.082 0.000 1.810 185 M HN -0.140 nan 8.290 nan 0.000 0.453 186 P HA 0.094 nan 4.420 nan 0.000 0.268 186 P C -2.223 174.983 177.300 -0.156 0.000 1.205 186 P CA -0.954 62.023 63.100 -0.205 0.000 0.771 186 P CB 0.019 31.531 31.700 -0.313 0.000 0.858 187 P HA -0.159 nan 4.420 nan 0.000 0.223 187 P C 0.745 177.938 177.300 -0.178 0.000 1.151 187 P CA 1.392 64.405 63.100 -0.145 0.000 0.787 187 P CB -0.155 31.453 31.700 -0.153 0.000 0.788 188 N N -0.059 118.530 118.700 -0.186 0.000 2.494 188 N HA -0.034 4.711 4.740 0.008 0.000 0.182 188 N C 1.299 176.732 175.510 -0.129 0.000 1.076 188 N CA 0.608 53.565 53.050 -0.156 0.000 0.908 188 N CB -0.912 37.497 38.487 -0.130 0.000 0.967 188 N HN 0.086 nan 8.380 nan 0.000 0.449 189 V N 0.225 120.078 119.914 -0.101 0.000 2.627 189 V HA 0.161 4.286 4.120 0.008 0.000 0.239 189 V C 0.830 176.905 176.094 -0.031 0.000 1.077 189 V CA 0.095 62.376 62.300 -0.032 0.000 1.103 189 V CB -0.155 31.701 31.823 0.055 0.000 0.802 189 V HN 0.143 nan 8.190 nan 0.000 0.482 190 L N 2.855 124.059 121.223 -0.033 0.000 2.328 190 L HA 0.378 4.723 4.340 0.008 0.000 0.280 190 L C 0.496 177.318 176.870 -0.080 0.000 1.111 190 L CA 0.357 55.189 54.840 -0.013 0.000 0.909 190 L CB 0.134 42.193 42.059 -0.000 0.000 1.277 190 L HN 0.472 nan 8.230 nan 0.000 0.433 191 T N 1.249 115.743 114.554 -0.099 0.000 2.912 191 T HA 0.492 4.847 4.350 0.008 0.000 0.280 191 T C -1.828 172.882 174.700 0.016 0.000 0.989 191 T CA -1.870 60.150 62.100 -0.133 0.000 0.995 191 T CB 1.235 69.878 68.868 -0.375 0.000 1.077 191 T HN 0.226 nan 8.240 nan 0.000 0.531 192 P HA -0.166 nan 4.420 nan 0.000 0.216 192 P C 1.720 179.085 177.300 0.108 0.000 1.153 192 P CA 1.193 64.364 63.100 0.117 0.000 0.858 192 P CB 0.054 31.799 31.700 0.075 0.000 0.789 193 Q N -0.450 119.389 119.800 0.066 0.000 2.020 193 Q HA -0.159 4.186 4.340 0.008 0.000 0.202 193 Q C 2.013 178.051 176.000 0.064 0.000 0.982 193 Q CA 2.783 58.618 55.803 0.054 0.000 0.838 193 Q CB -0.679 28.090 28.738 0.053 0.000 0.899 193 Q HN 0.283 nan 8.270 nan 0.000 0.423 194 T N -1.271 113.326 114.554 0.071 0.000 2.867 194 T HA -0.138 4.217 4.350 0.008 0.000 0.268 194 T C 1.616 176.425 174.700 0.182 0.000 1.057 194 T CA 0.903 63.062 62.100 0.099 0.000 1.136 194 T CB -0.514 68.398 68.868 0.075 0.000 0.874 194 T HN 0.305 nan 8.240 nan 0.000 0.466 195 F N 3.026 122.974 119.950 -0.003 0.000 2.102 195 F HA 0.209 4.742 4.527 0.010 0.000 0.298 195 F C 2.632 178.386 175.800 -0.076 0.000 1.105 195 F CA 0.406 58.375 58.000 -0.051 0.000 1.239 195 F CB -1.179 37.761 39.000 -0.100 0.000 0.991 195 F HN 0.286 nan 8.300 nan 0.000 0.474 196 A N 0.075 122.825 122.820 -0.117 0.000 1.877 196 A HA -0.212 4.112 4.320 0.008 0.000 0.216 196 A C 2.164 179.696 177.584 -0.087 0.000 1.186 196 A CA 1.852 53.776 52.037 -0.189 0.000 0.620 196 A CB -0.962 17.984 19.000 -0.090 0.000 0.822 196 A HN 0.529 nan 8.150 nan 0.000 0.443 197 E N -0.306 119.893 120.200 -0.002 0.000 2.110 197 E HA -0.200 4.155 4.350 0.008 0.000 0.193 197 E C 1.483 178.122 176.600 0.065 0.000 0.988 197 E CA 1.235 57.657 56.400 0.036 0.000 0.804 197 E CB -0.197 29.535 29.700 0.054 0.000 0.745 197 E HN 0.536 nan 8.360 nan 0.000 0.458 198 D N 0.391 120.854 120.400 0.105 0.000 2.144 198 D HA -0.105 4.540 4.640 0.008 0.000 0.200 198 D C 1.864 178.267 176.300 0.172 0.000 0.978 198 D CA 0.771 54.888 54.000 0.195 0.000 0.833 198 D CB -0.073 40.979 40.800 0.419 0.000 0.961 198 D HN 0.178 nan 8.370 nan 0.000 0.470 199 I N 0.045 120.628 120.570 0.020 0.000 2.252 199 I HA -0.208 3.967 4.170 0.008 0.000 0.245 199 I C 2.315 178.530 176.117 0.164 0.000 1.102 199 I CA 0.471 61.787 61.300 0.025 0.000 1.385 199 I CB -0.118 37.772 38.000 -0.184 0.000 1.064 199 I HN -0.108 nan 8.210 nan 0.000 0.414 200 V N 1.310 121.284 119.914 0.099 0.000 2.255 200 V HA -0.298 3.826 4.120 0.008 0.000 0.247 200 V C 2.172 178.337 176.094 0.119 0.000 1.051 200 V CA 2.072 64.441 62.300 0.116 0.000 1.018 200 V CB -0.825 31.036 31.823 0.063 0.000 0.641 200 V HN 0.462 nan 8.190 nan 0.000 0.445 201 N N -0.586 118.171 118.700 0.095 0.000 2.223 201 N HA -0.180 4.564 4.740 0.008 0.000 0.185 201 N C 1.808 177.351 175.510 0.054 0.000 1.016 201 N CA 1.706 54.799 53.050 0.072 0.000 0.863 201 N CB -0.484 38.044 38.487 0.069 0.000 0.983 201 N HN 0.731 nan 8.380 nan 0.000 0.429 202 H N -0.474 118.563 119.070 -0.055 0.000 2.357 202 H HA 0.024 4.585 4.556 0.008 0.000 0.301 202 H C 0.814 175.988 175.328 -0.258 0.000 1.082 202 H CA 1.497 57.421 56.048 -0.207 0.000 1.342 202 H CB -0.162 29.391 29.762 -0.348 0.000 1.389 202 H HN 0.062 nan 8.280 nan 0.000 0.511 203 F N 0.462 120.424 119.950 0.021 0.000 2.692 203 F HA 0.228 4.759 4.527 0.008 0.000 0.303 203 F C 2.075 177.856 175.800 -0.032 0.000 1.114 203 F CA 0.030 58.009 58.000 -0.037 0.000 1.361 203 F CB -0.056 38.971 39.000 0.045 0.000 1.063 203 F HN 0.110 nan 8.300 nan 0.000 0.550 204 K N 0.569 121.027 120.400 0.096 0.000 2.032 204 K HA -0.157 4.167 4.320 0.008 0.000 0.209 204 K C 0.986 177.615 176.600 0.049 0.000 1.048 204 K CA 1.497 57.825 56.287 0.069 0.000 0.927 204 K CB 0.005 32.528 32.500 0.037 0.000 0.712 204 K HN 0.110 nan 8.250 nan 0.000 0.441 205 N N 0.914 119.626 118.700 0.020 0.000 2.279 205 N HA 0.005 4.749 4.740 0.008 0.000 0.226 205 N C -0.407 175.118 175.510 0.024 0.000 1.126 205 N CA 0.256 53.314 53.050 0.013 0.000 0.846 205 N CB 0.973 39.455 38.487 -0.009 0.000 1.050 205 N HN 0.353 nan 8.380 nan 0.000 0.502 206 T N -3.509 111.082 114.554 0.062 0.000 2.870 206 T HA 0.321 4.676 4.350 0.008 0.000 0.277 206 T C 1.082 175.834 174.700 0.088 0.000 1.000 206 T CA -0.638 61.513 62.100 0.086 0.000 0.982 206 T CB 2.145 71.111 68.868 0.163 0.000 1.249 206 T HN -0.196 nan 8.240 nan 0.000 0.589 207 K N -0.376 120.084 120.400 0.101 0.000 2.439 207 K HA 0.161 4.485 4.320 0.008 0.000 0.197 207 K C 0.107 176.765 176.600 0.096 0.000 1.041 207 K CA 0.145 56.491 56.287 0.100 0.000 0.970 207 K CB -0.148 32.441 32.500 0.149 0.000 0.773 207 K HN 0.451 nan 8.250 nan 0.000 0.479 208 V N 3.517 123.472 119.914 0.069 0.000 2.455 208 V HA 0.078 4.203 4.120 0.008 0.000 0.273 208 V C 0.002 176.055 176.094 -0.069 0.000 1.045 208 V CA -0.337 61.916 62.300 -0.078 0.000 0.976 208 V CB 1.135 32.664 31.823 -0.490 0.000 0.993 208 V HN 0.087 nan 8.190 nan 0.000 0.475 209 K N 4.023 124.384 120.400 -0.065 0.000 2.172 209 K HA 0.629 4.953 4.320 0.008 0.000 0.276 209 K C -0.799 175.772 176.600 -0.047 0.000 1.013 209 K CA -0.472 55.800 56.287 -0.026 0.000 0.913 209 K CB 2.145 34.642 32.500 -0.006 0.000 1.055 209 K HN 0.411 nan 8.250 nan 0.000 0.461 210 V N 1.970 121.886 119.914 0.004 0.000 2.531 210 V HA 0.176 4.300 4.120 0.008 0.000 0.301 210 V C -0.740 175.369 176.094 0.024 0.000 1.034 210 V CA -0.925 61.382 62.300 0.011 0.000 0.865 210 V CB 1.886 33.748 31.823 0.064 0.000 0.995 210 V HN 0.723 nan 8.190 nan 0.000 0.424 211 D N 3.225 123.638 120.400 0.021 0.000 2.375 211 D HA 0.627 5.271 4.640 0.008 0.000 0.247 211 D C -1.076 175.226 176.300 0.003 0.000 1.061 211 D CA -0.238 53.780 54.000 0.030 0.000 0.834 211 D CB 2.097 42.938 40.800 0.067 0.000 1.247 211 D HN 0.301 nan 8.370 nan 0.000 0.489 212 V N 4.264 124.173 119.914 -0.008 0.000 2.417 212 V HA 0.357 4.482 4.120 0.008 0.000 0.291 212 V C -0.060 176.007 176.094 -0.045 0.000 1.024 212 V CA -0.843 61.436 62.300 -0.036 0.000 0.861 212 V CB 1.551 33.357 31.823 -0.029 0.000 0.985 212 V HN 0.491 nan 8.190 nan 0.000 0.436 213 K N 4.045 124.388 120.400 -0.095 0.000 2.292 213 K HA 0.330 4.655 4.320 0.008 0.000 0.270 213 K C -0.202 176.338 176.600 -0.099 0.000 1.062 213 K CA -0.622 55.591 56.287 -0.125 0.000 0.916 213 K CB 0.574 32.916 32.500 -0.263 0.000 1.166 213 K HN 0.904 nan 8.250 nan 0.000 0.458 214 D N 2.083 122.460 120.400 -0.039 0.000 2.398 214 D HA -0.133 4.512 4.640 0.008 0.000 0.247 214 D C 1.017 177.345 176.300 0.047 0.000 1.227 214 D CA -0.143 53.866 54.000 0.015 0.000 0.980 214 D CB 0.287 41.110 40.800 0.038 0.000 1.106 214 D HN 0.430 nan 8.370 nan 0.000 0.493 215 Y N 0.216 120.493 120.300 -0.038 0.000 2.128 215 Y HA -0.216 4.339 4.550 0.008 0.000 0.284 215 Y C 1.668 177.559 175.900 -0.015 0.000 1.154 215 Y CA 2.166 60.248 58.100 -0.030 0.000 1.149 215 Y CB -0.356 38.098 38.460 -0.010 0.000 0.976 215 Y HN 0.357 nan 8.280 nan 0.000 0.505 216 D N -1.144 119.218 120.400 -0.065 0.000 2.144 216 D HA -0.149 4.496 4.640 0.008 0.000 0.199 216 D C 1.988 178.224 176.300 -0.106 0.000 0.984 216 D CA 1.975 55.897 54.000 -0.129 0.000 0.834 216 D CB -0.286 40.497 40.800 -0.028 0.000 0.955 216 D HN 0.401 nan 8.370 nan 0.000 0.465 217 T N 1.223 115.740 114.554 -0.061 0.000 2.857 217 T HA -0.002 4.353 4.350 0.008 0.000 0.266 217 T C 2.315 176.999 174.700 -0.026 0.000 1.048 217 T CA 0.255 62.335 62.100 -0.034 0.000 1.139 217 T CB -0.094 68.758 68.868 -0.026 0.000 0.874 217 T HN 0.103 nan 8.240 nan 0.000 0.455 218 L N 1.534 122.705 121.223 -0.087 0.000 2.012 218 L HA -0.119 4.226 4.340 0.008 0.000 0.210 218 L C 2.889 179.801 176.870 0.070 0.000 1.073 218 L CA 1.324 56.135 54.840 -0.049 0.000 0.748 218 L CB -0.904 41.079 42.059 -0.125 0.000 0.891 218 L HN 0.256 nan 8.230 nan 0.000 0.431 219 V N -3.053 116.799 119.914 -0.103 0.000 2.427 219 V HA -0.171 3.954 4.120 0.008 0.000 0.248 219 V C 2.505 178.588 176.094 -0.018 0.000 1.051 219 V CA 1.821 64.065 62.300 -0.093 0.000 1.048 219 V CB -0.818 30.859 31.823 -0.244 0.000 0.666 219 V HN 0.543 nan 8.190 nan 0.000 0.456 220 S N 0.031 115.722 115.700 -0.015 0.000 2.436 220 S HA -0.032 4.443 4.470 0.008 0.000 0.228 220 S C 1.734 176.365 174.600 0.052 0.000 1.014 220 S CA 1.141 59.348 58.200 0.011 0.000 0.950 220 S CB -0.478 62.723 63.200 0.002 0.000 0.784 220 S HN 0.756 nan 8.310 nan 0.000 0.504 221 E N 0.866 121.131 120.200 0.109 0.000 2.474 221 E HA 0.264 4.618 4.350 0.008 0.000 0.194 221 E C 0.911 177.563 176.600 0.087 0.000 1.041 221 E CA 0.176 56.666 56.400 0.151 0.000 0.874 221 E CB 0.047 29.920 29.700 0.287 0.000 0.914 221 E HN 0.712 nan 8.360 nan 0.000 0.498 222 G N 1.420 110.271 108.800 0.084 0.000 2.142 222 G HA2 -0.258 3.706 3.960 0.008 0.000 0.225 222 G HA3 -0.258 3.706 3.960 0.008 0.000 0.225 222 G C -0.053 174.809 174.900 -0.063 0.000 1.015 222 G CA -0.466 44.633 45.100 -0.001 0.000 0.716 222 G HN 0.220 nan 8.290 nan 0.000 0.508 223 F N 2.116 122.060 119.950 -0.011 0.000 2.651 223 F HA 0.396 4.927 4.527 0.008 0.000 0.369 223 F C 2.022 177.806 175.800 -0.026 0.000 1.187 223 F CA 0.594 58.584 58.000 -0.016 0.000 1.335 223 F CB 0.183 39.162 39.000 -0.034 0.000 1.707 223 F HN 0.158 nan 8.300 nan 0.000 0.637 224 G N 0.721 109.562 108.800 0.068 0.000 2.440 224 G HA2 -0.215 3.750 3.960 0.008 0.000 0.218 224 G HA3 -0.215 3.750 3.960 0.008 0.000 0.218 224 G C 1.652 176.534 174.900 -0.031 0.000 1.154 224 G CA 0.566 45.693 45.100 0.045 0.000 0.767 224 G HN 0.485 nan 8.290 nan 0.000 0.552 225 L N -0.493 120.725 121.223 -0.008 0.000 2.072 225 L HA 0.055 4.400 4.340 0.008 0.000 0.205 225 L C 2.659 179.494 176.870 -0.059 0.000 1.079 225 L CA 0.358 55.165 54.840 -0.055 0.000 0.752 225 L CB -0.460 41.601 42.059 0.003 0.000 0.906 225 L HN 0.213 nan 8.230 nan 0.000 0.436 226 L N 0.088 121.334 121.223 0.038 0.000 2.083 226 L HA -0.229 4.115 4.340 0.008 0.000 0.209 226 L C 2.579 179.471 176.870 0.037 0.000 1.083 226 L CA 1.708 56.580 54.840 0.054 0.000 0.752 226 L CB -0.733 41.393 42.059 0.112 0.000 0.899 226 L HN 0.296 nan 8.230 nan 0.000 0.433 227 Q N -0.664 119.164 119.800 0.047 0.000 2.050 227 Q HA -0.222 4.122 4.340 0.008 0.000 0.202 227 Q C 2.123 178.099 176.000 -0.040 0.000 0.980 227 Q CA 1.927 57.780 55.803 0.084 0.000 0.840 227 Q CB -0.215 28.557 28.738 0.057 0.000 0.898 227 Q HN 0.620 nan 8.270 nan 0.000 0.424 228 A N 0.150 122.802 122.820 -0.281 0.000 1.908 228 A HA -0.150 4.175 4.320 0.008 0.000 0.218 228 A C 2.211 179.634 177.584 -0.268 0.000 1.181 228 A CA 1.715 53.405 52.037 -0.578 0.000 0.627 228 A CB -0.757 17.366 19.000 -1.462 0.000 0.818 228 A HN 0.323 nan 8.150 nan 0.000 0.445 229 V N -0.648 119.167 119.914 -0.164 0.000 2.358 229 V HA -0.094 4.030 4.120 0.008 0.000 0.246 229 V C 2.537 178.612 176.094 -0.032 0.000 1.047 229 V CA 1.920 64.180 62.300 -0.068 0.000 1.035 229 V CB -0.957 30.844 31.823 -0.037 0.000 0.658 229 V HN 0.624 nan 8.190 nan 0.000 0.452 230 G N 0.246 109.032 108.800 -0.023 0.000 2.986 230 G HA2 -0.046 3.918 3.960 0.008 0.000 0.213 230 G HA3 -0.046 3.918 3.960 0.008 0.000 0.213 230 G C 1.380 176.239 174.900 -0.068 0.000 1.156 230 G CA 0.399 45.482 45.100 -0.028 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.145 120.527 120.400 -0.031 0.000 2.283 231 K HA 0.103 4.427 4.320 0.008 0.000 0.202 231 K C 2.106 178.685 176.600 -0.036 0.000 1.048 231 K CA 1.051 57.321 56.287 -0.029 0.000 0.948 231 K CB -0.184 32.367 32.500 0.085 0.000 0.742 231 K HN 0.065 nan 8.250 nan 0.000 0.458 232 G N 0.884 109.674 108.800 -0.016 0.000 2.744 232 G HA2 -0.096 3.869 3.960 0.008 0.000 0.211 232 G HA3 -0.096 3.869 3.960 0.008 0.000 0.211 232 G C 0.233 175.106 174.900 -0.044 0.000 1.143 232 G CA -0.037 45.059 45.100 -0.007 0.000 0.788 232 G HN 0.340 nan 8.290 nan 0.000 0.534 233 S N -0.928 114.729 115.700 -0.072 0.000 2.651 233 S HA 0.361 4.835 4.470 0.008 0.000 0.291 233 S C 1.303 175.801 174.600 -0.171 0.000 1.141 233 S CA -0.570 57.574 58.200 -0.093 0.000 1.027 233 S CB 1.845 65.021 63.200 -0.039 0.000 1.043 233 S HN 0.203 nan 8.310 nan 0.000 0.530 234 K N 1.208 121.450 120.400 -0.263 0.000 2.097 234 K HA -0.034 4.291 4.320 0.008 0.000 0.205 234 K C 0.039 176.389 176.600 -0.416 0.000 1.050 234 K CA 1.006 57.066 56.287 -0.379 0.000 0.938 234 K CB -0.164 32.028 32.500 -0.515 0.000 0.718 234 K HN 0.687 nan 8.250 nan 0.000 0.442 235 H N 2.102 121.117 119.070 -0.091 0.000 2.872 235 H HA 0.131 4.691 4.556 0.007 0.000 0.273 235 H C -0.285 174.962 175.328 -0.135 0.000 1.205 235 H CA -0.334 55.660 56.048 -0.089 0.000 1.342 235 H CB 0.484 30.216 29.762 -0.051 0.000 1.469 235 H HN -0.027 nan 8.280 nan 0.000 0.487 236 K N 3.879 124.193 120.400 -0.143 0.000 2.276 236 K HA 0.150 4.475 4.320 0.008 0.000 0.259 236 K C -2.096 174.417 176.600 -0.145 0.000 1.001 236 K CA -1.719 54.362 56.287 -0.343 0.000 0.927 236 K CB 0.313 32.352 32.500 -0.769 0.000 0.969 236 K HN 0.409 nan 8.250 nan 0.000 0.490 237 P HA 0.114 nan 4.420 nan 0.000 0.271 237 P C -0.353 176.969 177.300 0.037 0.000 1.233 237 P CA -0.023 63.083 63.100 0.010 0.000 0.789 237 P CB 0.679 32.408 31.700 0.049 0.000 0.951 238 R N 0.373 120.877 120.500 0.006 0.000 2.771 238 R HA 0.584 4.929 4.340 0.008 0.000 0.274 238 R C -0.962 175.278 176.300 -0.100 0.000 0.987 238 R CA -1.101 54.977 56.100 -0.037 0.000 0.908 238 R CB 1.522 31.811 30.300 -0.018 0.000 1.213 238 R HN 0.423 nan 8.270 nan 0.000 0.468 239 L N 1.555 122.663 121.223 -0.192 0.000 2.325 239 L HA 0.474 4.819 4.340 0.008 0.000 0.281 239 L C -1.117 175.648 176.870 -0.174 0.000 1.004 239 L CA -0.613 54.080 54.840 -0.245 0.000 0.823 239 L CB 1.905 43.646 42.059 -0.529 0.000 1.236 239 L HN 0.306 nan 8.230 nan 0.000 0.415 240 V N 3.647 123.491 119.914 -0.116 0.000 2.370 240 V HA 0.502 4.627 4.120 0.008 0.000 0.283 240 V C -0.015 176.059 176.094 -0.034 0.000 1.023 240 V CA -0.468 61.776 62.300 -0.094 0.000 0.857 240 V CB 1.521 33.250 31.823 -0.156 0.000 0.985 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 6.618 121.175 114.554 0.005 0.000 2.771 241 T HA 0.679 5.033 4.350 0.008 0.000 0.281 241 T C -0.266 174.426 174.700 -0.014 0.000 0.982 241 T CA -0.104 62.028 62.100 0.054 0.000 0.978 241 T CB 0.856 69.834 68.868 0.184 0.000 0.930 241 T HN 0.409 nan 8.240 nan 0.000 0.447 242 I N 3.756 124.289 120.570 -0.062 0.000 2.410 242 I HA 0.353 4.527 4.170 0.008 0.000 0.286 242 I C 0.383 176.421 176.117 -0.131 0.000 1.009 242 I CA -0.757 60.471 61.300 -0.121 0.000 1.111 242 I CB 1.717 39.618 38.000 -0.164 0.000 1.262 242 I HN 0.633 nan 8.210 nan 0.000 0.443 243 T N 2.423 116.909 114.554 -0.114 0.000 2.797 243 T HA 0.539 4.894 4.350 0.008 0.000 0.279 243 T C -0.993 173.693 174.700 -0.024 0.000 0.991 243 T CA -0.764 61.285 62.100 -0.084 0.000 0.979 243 T CB 1.622 70.450 68.868 -0.068 0.000 0.943 243 T HN 0.413 nan 8.240 nan 0.000 0.444 244 Y N 2.757 122.975 120.300 -0.136 0.000 2.329 244 Y HA 0.458 5.013 4.550 0.008 0.000 0.328 244 Y C -1.121 174.736 175.900 -0.072 0.000 0.992 244 Y CA -1.296 56.736 58.100 -0.113 0.000 1.151 244 Y CB 1.455 39.840 38.460 -0.125 0.000 1.150 244 Y HN 0.702 nan 8.280 nan 0.000 0.450 245 N N 4.636 123.001 118.700 -0.557 0.000 2.801 245 N HA 0.190 4.934 4.740 0.008 0.000 0.235 245 N C 0.680 175.764 175.510 -0.710 0.000 1.069 245 N CA 0.315 53.064 53.050 -0.501 0.000 0.946 245 N CB 1.643 39.984 38.487 -0.243 0.000 1.212 245 N HN 1.075 nan 8.380 nan 0.000 0.509 246 G N 0.854 109.101 108.800 -0.923 0.000 2.712 246 G HA2 -0.160 3.804 3.960 0.008 0.000 0.212 246 G HA3 -0.160 3.804 3.960 0.008 0.000 0.212 246 G C 1.255 176.010 174.900 -0.242 0.000 1.142 246 G CA 0.521 45.234 45.100 -0.645 0.000 0.789 246 G HN 0.467 nan 8.290 nan 0.000 0.535 247 K N -1.235 119.043 120.400 -0.203 0.000 2.509 247 K HA 0.294 4.619 4.320 0.008 0.000 0.205 247 K C -0.640 175.900 176.600 -0.099 0.000 1.336 247 K CA 0.119 56.337 56.287 -0.115 0.000 0.912 247 K CB 0.782 33.232 32.500 -0.083 0.000 1.568 247 K HN 0.016 nan 8.250 nan 0.000 0.475 248 D N 0.409 120.749 120.400 -0.100 0.000 2.738 248 D HA 0.114 4.758 4.640 0.008 0.000 0.218 248 D C 0.106 176.365 176.300 -0.069 0.000 1.345 248 D CA -0.519 53.438 54.000 -0.073 0.000 0.943 248 D CB 2.030 42.798 40.800 -0.054 0.000 1.514 248 D HN 0.125 nan 8.370 nan 0.000 0.585 249 K N 2.484 122.847 120.400 -0.062 0.000 2.144 249 K HA -0.238 4.087 4.320 0.008 0.000 0.209 249 K C 0.652 177.231 176.600 -0.034 0.000 1.047 249 K CA 2.205 58.463 56.287 -0.049 0.000 0.927 249 K CB -0.018 32.459 32.500 -0.038 0.000 0.716 249 K HN 0.416 nan 8.250 nan 0.000 0.454 250 D N 0.105 120.487 120.400 -0.031 0.000 2.213 250 D HA -0.041 4.604 4.640 0.008 0.000 0.205 250 D C 0.093 176.381 176.300 -0.019 0.000 0.961 250 D CA 0.426 54.412 54.000 -0.022 0.000 0.853 250 D CB -0.109 40.679 40.800 -0.021 0.000 0.967 250 D HN 0.475 nan 8.370 nan 0.000 0.496 251 E N 0.551 120.736 120.200 -0.025 0.000 2.373 251 E HA 0.310 4.665 4.350 0.008 0.000 0.267 251 E C -0.385 176.209 176.600 -0.011 0.000 1.032 251 E CA -0.455 55.933 56.400 -0.020 0.000 0.889 251 E CB 0.777 30.461 29.700 -0.027 0.000 0.984 251 E HN 0.032 nan 8.360 nan 0.000 0.425 252 A N 6.171 128.990 122.820 -0.002 0.000 2.561 252 A HA 0.110 4.435 4.320 0.008 0.000 0.251 252 A C -2.057 175.536 177.584 0.015 0.000 1.062 252 A CA -0.891 51.152 52.037 0.010 0.000 0.761 252 A CB -0.448 18.559 19.000 0.012 0.000 0.986 252 A HN 0.452 nan 8.150 nan 0.000 0.510 253 P HA 0.396 nan 4.420 nan 0.000 0.276 253 P C -0.548 176.778 177.300 0.043 0.000 1.261 253 P CA -0.399 62.710 63.100 0.015 0.000 0.800 253 P CB 0.729 32.420 31.700 -0.015 0.000 1.066 254 I N 0.472 121.085 120.570 0.071 0.000 2.315 254 I HA 0.327 4.501 4.170 0.008 0.000 0.291 254 I C 0.640 176.805 176.117 0.081 0.000 1.006 254 I CA -0.717 60.658 61.300 0.125 0.000 1.265 254 I CB 1.087 39.228 38.000 0.237 0.000 1.387 254 I HN 0.306 nan 8.210 nan 0.000 0.475 255 A N 8.296 131.148 122.820 0.054 0.000 2.309 255 A HA 0.673 4.997 4.320 0.008 0.000 0.290 255 A C -0.480 177.152 177.584 0.079 0.000 1.206 255 A CA -0.311 51.739 52.037 0.021 0.000 0.850 255 A CB 0.122 19.110 19.000 -0.019 0.000 1.118 255 A HN 0.712 nan 8.150 nan 0.000 0.523 256 L N 4.075 125.364 121.223 0.111 0.000 2.316 256 L HA 0.423 4.768 4.340 0.008 0.000 0.280 256 L C -0.803 176.194 176.870 0.212 0.000 1.006 256 L CA -0.709 54.267 54.840 0.227 0.000 0.836 256 L CB 1.575 43.777 42.059 0.239 0.000 1.221 256 L HN 0.404 nan 8.230 nan 0.000 0.418 257 V N 1.960 122.024 119.914 0.251 0.000 2.435 257 V HA 0.740 4.865 4.120 0.008 0.000 0.290 257 V C 0.524 176.808 176.094 0.317 0.000 1.030 257 V CA -0.435 62.002 62.300 0.228 0.000 0.881 257 V CB 1.655 33.584 31.823 0.176 0.000 0.983 257 V HN 0.834 nan 8.190 nan 0.000 0.445 258 G N 2.838 111.791 108.800 0.254 0.000 2.566 258 G HA2 0.507 4.472 3.960 0.008 0.000 0.311 258 G HA3 0.507 4.472 3.960 0.008 0.000 0.311 258 G C -0.897 174.129 174.900 0.210 0.000 1.322 258 G CA -0.746 44.511 45.100 0.262 0.000 0.969 258 G HN 0.642 nan 8.290 nan 0.000 0.490 259 K N 1.470 121.996 120.400 0.210 0.000 2.349 259 K HA 0.359 4.683 4.320 0.008 0.000 0.289 259 K C 0.684 177.366 176.600 0.138 0.000 1.064 259 K CA -0.255 56.130 56.287 0.163 0.000 0.947 259 K CB 0.469 33.064 32.500 0.158 0.000 1.007 259 K HN 0.461 nan 8.250 nan 0.000 0.478 260 G N 6.213 115.091 108.800 0.130 0.000 4.486 260 G HA2 0.194 4.158 3.960 0.008 0.000 0.306 260 G HA3 0.194 4.158 3.960 0.008 0.000 0.306 260 G C -0.023 174.913 174.900 0.061 0.000 1.331 260 G CA -0.472 44.706 45.100 0.129 0.000 1.113 260 G HN 0.549 nan 8.290 nan 0.000 0.594 261 I N 3.140 123.730 120.570 0.032 0.000 2.389 261 I HA 0.027 4.202 4.170 0.008 0.000 0.295 261 I C 2.004 178.103 176.117 -0.030 0.000 1.117 261 I CA 0.225 61.529 61.300 0.006 0.000 1.317 261 I CB -0.088 37.911 38.000 -0.002 0.000 1.431 261 I HN 0.275 nan 8.210 nan 0.000 0.521 262 T N 3.488 118.026 114.554 -0.028 0.000 2.833 262 T HA -0.165 4.189 4.350 0.008 0.000 0.269 262 T C 0.371 175.096 174.700 0.043 0.000 1.054 262 T CA 1.090 63.156 62.100 -0.057 0.000 1.135 262 T CB -0.065 68.766 68.868 -0.061 0.000 0.869 262 T HN 0.438 nan 8.240 nan 0.000 0.466 263 Y N 0.306 120.558 120.300 -0.080 0.000 2.482 263 Y HA 0.477 5.030 4.550 0.005 0.000 0.334 263 Y C -2.146 173.722 175.900 -0.053 0.000 1.091 263 Y CA -1.830 56.223 58.100 -0.078 0.000 1.027 263 Y CB 2.060 40.471 38.460 -0.081 0.000 1.306 263 Y HN -0.006 nan 8.280 nan 0.000 0.446 264 D N 2.305 122.360 120.400 -0.575 0.000 2.462 264 D HA 0.242 4.887 4.640 0.008 0.000 0.245 264 D C 0.234 176.286 176.300 -0.412 0.000 1.122 264 D CA 0.027 53.824 54.000 -0.339 0.000 0.864 264 D CB 1.385 42.041 40.800 -0.239 0.000 1.098 264 D HN 0.493 nan 8.370 nan 0.000 0.541 265 S N 2.103 117.730 115.700 -0.121 0.000 2.501 265 S HA 0.273 4.747 4.470 0.008 0.000 0.220 265 S C 1.680 176.246 174.600 -0.056 0.000 0.997 265 S CA 0.572 58.759 58.200 -0.023 0.000 0.919 265 S CB 0.251 63.508 63.200 0.096 0.000 0.778 265 S HN 0.798 nan 8.310 nan 0.000 0.523 266 G N 0.508 109.269 108.800 -0.066 0.000 2.213 266 G HA2 0.179 4.143 3.960 0.008 0.000 0.236 266 G HA3 0.179 4.143 3.960 0.008 0.000 0.236 266 G C 1.166 176.046 174.900 -0.033 0.000 0.991 266 G CA 0.249 45.316 45.100 -0.054 0.000 0.629 266 G HN 1.766 nan 8.290 nan 0.000 0.517 267 G N -0.657 108.120 108.800 -0.037 0.000 2.552 267 G HA2 -0.198 3.767 3.960 0.008 0.000 0.265 267 G HA3 -0.198 3.767 3.960 0.008 0.000 0.265 267 G C 0.536 175.396 174.900 -0.067 0.000 1.234 267 G CA 0.635 45.713 45.100 -0.037 0.000 0.944 267 G HN 1.037 nan 8.290 nan 0.000 0.568 268 Y N 1.313 121.613 120.300 0.001 0.000 2.403 268 Y HA 0.113 4.668 4.550 0.009 0.000 0.291 268 Y C 2.702 178.593 175.900 -0.015 0.000 1.143 268 Y CA 1.736 59.834 58.100 -0.002 0.000 1.257 268 Y CB 0.066 38.529 38.460 0.006 0.000 0.984 268 Y HN 0.276 nan 8.280 nan 0.000 0.550 269 S N 1.156 116.915 115.700 0.099 0.000 4.183 269 S HA 0.135 4.610 4.470 0.008 0.000 0.195 269 S C 0.193 174.788 174.600 -0.009 0.000 1.421 269 S CA -0.357 57.856 58.200 0.021 0.000 0.920 269 S CB -1.109 62.073 63.200 -0.031 0.000 1.525 269 S HN 0.230 nan 8.310 nan 0.000 0.447 270 I N 2.207 122.773 120.570 -0.006 0.000 2.752 270 I HA 0.038 4.213 4.170 0.008 0.000 0.287 270 I C 0.428 176.530 176.117 -0.025 0.000 1.188 270 I CA -0.117 61.167 61.300 -0.027 0.000 1.427 270 I CB 0.501 38.481 38.000 -0.033 0.000 1.365 270 I HN 0.281 nan 8.210 nan 0.000 0.585 271 K N 4.513 124.894 120.400 -0.030 0.000 2.138 271 K HA 0.209 4.534 4.320 0.008 0.000 0.251 271 K C 0.240 176.830 176.600 -0.017 0.000 1.015 271 K CA -0.337 55.933 56.287 -0.029 0.000 0.917 271 K CB 0.640 33.115 32.500 -0.042 0.000 1.021 271 K HN 0.716 nan 8.250 nan 0.000 0.485 272 T N -1.342 113.204 114.554 -0.013 0.000 2.726 272 T HA 0.097 4.451 4.350 0.008 0.000 0.294 272 T C 1.100 175.798 174.700 -0.004 0.000 1.013 272 T CA -0.419 61.677 62.100 -0.007 0.000 0.996 272 T CB 0.665 69.530 68.868 -0.005 0.000 1.016 272 T HN 0.452 nan 8.240 nan 0.000 0.529 273 K N 0.589 120.988 120.400 -0.000 0.000 2.001 273 K HA -0.154 4.171 4.320 0.008 0.000 0.214 273 K C 2.228 178.831 176.600 0.004 0.000 1.050 273 K CA 1.879 58.168 56.287 0.003 0.000 0.934 273 K CB -0.321 32.181 32.500 0.003 0.000 0.718 273 K HN 0.511 nan 8.250 nan 0.000 0.443 274 N N 0.102 118.804 118.700 0.003 0.000 2.381 274 N HA -0.085 4.660 4.740 0.008 0.000 0.182 274 N C 1.737 177.247 175.510 0.000 0.000 1.025 274 N CA 1.103 54.156 53.050 0.004 0.000 0.888 274 N CB -0.404 38.086 38.487 0.005 0.000 0.965 274 N HN 0.333 nan 8.380 nan 0.000 0.438 275 G N 0.471 109.267 108.800 -0.006 0.000 2.422 275 G HA2 -0.147 3.817 3.960 0.008 0.000 0.218 275 G HA3 -0.147 3.817 3.960 0.008 0.000 0.218 275 G C 1.480 176.359 174.900 -0.035 0.000 1.140 275 G CA 0.210 45.299 45.100 -0.018 0.000 0.775 275 G HN 0.220 nan 8.290 nan 0.000 0.545 276 M N 0.760 120.345 119.600 -0.025 0.000 2.447 276 M HA 0.232 4.717 4.480 0.008 0.000 0.264 276 M C 1.638 177.927 176.300 -0.018 0.000 1.095 276 M CA -0.049 55.231 55.300 -0.035 0.000 1.125 276 M CB 0.012 32.633 32.600 0.036 0.000 1.389 276 M HN 0.213 nan 8.290 nan 0.000 0.459 277 A N 1.457 124.278 122.820 0.001 0.000 2.565 277 A HA 0.144 4.468 4.320 0.008 0.000 0.237 277 A C 1.232 178.811 177.584 -0.008 0.000 1.053 277 A CA 0.924 52.966 52.037 0.007 0.000 0.755 277 A CB -0.454 18.556 19.000 0.016 0.000 0.980 277 A HN 0.773 nan 8.150 nan 0.000 0.506 278 T N -0.005 114.529 114.554 -0.033 0.000 4.210 278 T HA -0.188 4.166 4.350 0.008 0.000 0.329 278 T C 0.534 175.156 174.700 -0.130 0.000 0.793 278 T CA 1.557 63.611 62.100 -0.077 0.000 1.935 278 T CB -2.098 66.894 68.868 0.206 0.000 1.918 278 T HN 0.717 nan 8.240 nan 0.000 0.875 279 M N 0.532 120.013 119.600 -0.198 0.000 2.561 279 M HA 0.159 4.644 4.480 0.008 0.000 0.238 279 M C 2.106 178.194 176.300 -0.354 0.000 1.131 279 M CA 1.243 56.342 55.300 -0.335 0.000 1.046 279 M CB -0.418 31.814 32.600 -0.614 0.000 1.532 279 M HN 0.837 nan 8.290 nan 0.000 0.497 280 K N -0.889 119.341 120.400 -0.284 0.000 2.365 280 K HA -0.064 4.261 4.320 0.008 0.000 0.199 280 K C 0.811 177.256 176.600 -0.259 0.000 1.045 280 K CA 1.052 57.193 56.287 -0.243 0.000 0.962 280 K CB -0.340 31.954 32.500 -0.342 0.000 0.759 280 K HN 0.075 nan 8.250 nan 0.000 0.469 281 F N 1.804 121.710 119.950 -0.074 0.000 2.804 281 F HA 0.108 4.637 4.527 0.003 0.000 0.303 281 F C 0.899 176.657 175.800 -0.070 0.000 1.154 281 F CA -0.313 57.642 58.000 -0.074 0.000 1.401 281 F CB -0.217 38.747 39.000 -0.061 0.000 1.106 281 F HN 0.069 nan 8.300 nan 0.000 0.568 282 D N 0.274 120.696 120.400 0.037 0.000 2.349 282 D HA -0.044 4.600 4.640 0.008 0.000 0.224 282 D C 1.535 177.844 176.300 0.014 0.000 1.029 282 D CA 0.649 54.653 54.000 0.006 0.000 0.879 282 D CB 0.035 40.792 40.800 -0.072 0.000 0.906 282 D HN 0.215 nan 8.370 nan 0.000 0.528 283 M N -2.696 116.904 119.600 0.000 0.000 2.412 283 M HA 0.320 4.804 4.480 0.008 0.000 0.315 283 M C 1.279 177.584 176.300 0.009 0.000 1.092 283 M CA -0.351 54.933 55.300 -0.028 0.000 0.974 283 M CB -0.598 31.896 32.600 -0.178 0.000 1.437 283 M HN -0.190 nan 8.290 nan 0.000 0.524 284 C N 1.520 120.856 119.300 0.061 0.000 2.403 284 C HA -0.061 4.404 4.460 0.008 0.000 0.277 284 C C 2.853 177.894 174.990 0.084 0.000 1.248 284 C CA 1.799 60.858 59.018 0.069 0.000 1.762 284 C CB -1.551 26.225 27.740 0.060 0.000 2.014 284 C HN 0.847 nan 8.230 nan 0.000 0.486 285 G N 0.271 109.145 108.800 0.123 0.000 2.446 285 G HA2 -0.113 3.852 3.960 0.008 0.000 0.217 285 G HA3 -0.113 3.852 3.960 0.008 0.000 0.217 285 G C 1.882 176.877 174.900 0.160 0.000 1.168 285 G CA 1.163 46.374 45.100 0.185 0.000 0.771 285 G HN 0.632 nan 8.290 nan 0.000 0.551 286 A N 1.096 124.013 122.820 0.161 0.000 1.898 286 A HA 0.298 4.622 4.320 0.008 0.000 0.216 286 A C 2.836 180.530 177.584 0.183 0.000 1.181 286 A CA 2.254 54.406 52.037 0.193 0.000 0.620 286 A CB -0.825 18.352 19.000 0.296 0.000 0.819 286 A HN 0.830 nan 8.150 nan 0.000 0.442 287 A N 0.406 123.326 122.820 0.166 0.000 1.908 287 A HA -0.212 4.112 4.320 0.008 0.000 0.218 287 A C 1.864 179.509 177.584 0.102 0.000 1.181 287 A CA 1.970 54.112 52.037 0.175 0.000 0.627 287 A CB -0.655 18.439 19.000 0.156 0.000 0.818 287 A HN 0.540 nan 8.150 nan 0.000 0.445 288 N N -0.057 118.656 118.700 0.021 0.000 2.244 288 N HA -0.074 4.671 4.740 0.008 0.000 0.183 288 N C 1.544 176.947 175.510 -0.178 0.000 1.016 288 N CA 1.290 54.287 53.050 -0.089 0.000 0.866 288 N CB -0.510 37.890 38.487 -0.144 0.000 0.980 288 N HN 0.261 nan 8.380 nan 0.000 0.430 289 V N 0.426 120.254 119.914 -0.143 0.000 2.295 289 V HA -0.160 3.964 4.120 0.008 0.000 0.246 289 V C 2.308 178.385 176.094 -0.028 0.000 1.049 289 V CA 1.117 63.342 62.300 -0.124 0.000 1.024 289 V CB -0.480 31.345 31.823 0.003 0.000 0.648 289 V HN 0.072 nan 8.190 nan 0.000 0.447 290 V N 0.964 120.901 119.914 0.038 0.000 2.332 290 V HA -0.220 3.905 4.120 0.008 0.000 0.248 290 V C 2.630 178.808 176.094 0.140 0.000 1.055 290 V CA 2.248 64.623 62.300 0.125 0.000 1.038 290 V CB -1.471 30.423 31.823 0.120 0.000 0.651 290 V HN 0.619 nan 8.190 nan 0.000 0.450 291 G N -0.175 108.665 108.800 0.067 0.000 2.418 291 G HA2 -0.224 3.741 3.960 0.008 0.000 0.217 291 G HA3 -0.224 3.741 3.960 0.008 0.000 0.217 291 G C 1.583 176.481 174.900 -0.004 0.000 1.158 291 G CA 1.076 46.193 45.100 0.029 0.000 0.771 291 G HN 0.492 nan 8.290 nan 0.000 0.545 292 I N 0.515 121.050 120.570 -0.058 0.000 2.179 292 I HA -0.147 4.027 4.170 0.008 0.000 0.242 292 I C 2.645 178.734 176.117 -0.046 0.000 1.088 292 I CA 0.904 62.159 61.300 -0.075 0.000 1.357 292 I CB -0.178 37.740 38.000 -0.137 0.000 1.051 292 I HN 0.146 nan 8.210 nan 0.000 0.409 293 I N 0.398 120.950 120.570 -0.030 0.000 2.315 293 I HA -0.264 3.910 4.170 0.008 0.000 0.248 293 I C 2.578 178.663 176.117 -0.054 0.000 1.117 293 I CA 1.208 62.458 61.300 -0.082 0.000 1.404 293 I CB -0.322 37.617 38.000 -0.102 0.000 1.071 293 I HN 0.227 nan 8.210 nan 0.000 0.419 294 E N 1.674 121.964 120.200 0.150 0.000 2.085 294 E HA -0.235 4.120 4.350 0.008 0.000 0.194 294 E C 2.111 178.744 176.600 0.055 0.000 0.994 294 E CA 1.875 58.414 56.400 0.232 0.000 0.801 294 E CB -0.160 29.685 29.700 0.242 0.000 0.743 294 E HN 0.423 nan 8.360 nan 0.000 0.453 295 A N 0.751 123.571 122.820 0.000 0.000 1.873 295 A HA 0.040 4.364 4.320 0.008 0.000 0.215 295 A C 2.472 180.007 177.584 -0.081 0.000 1.186 295 A CA 1.958 53.976 52.037 -0.032 0.000 0.616 295 A CB -1.069 17.913 19.000 -0.029 0.000 0.823 295 A HN 0.411 nan 8.150 nan 0.000 0.442 296 A N 0.374 123.111 122.820 -0.138 0.000 1.933 296 A HA -0.111 4.214 4.320 0.008 0.000 0.218 296 A C 2.525 179.877 177.584 -0.386 0.000 1.175 296 A CA 2.459 54.369 52.037 -0.210 0.000 0.628 296 A CB -0.915 17.954 19.000 -0.218 0.000 0.814 296 A HN 0.960 nan 8.150 nan 0.000 0.444 297 S N -0.435 114.933 115.700 -0.554 0.000 2.371 297 S HA -0.103 4.372 4.470 0.008 0.000 0.224 297 S C 1.993 176.512 174.600 -0.135 0.000 1.029 297 S CA 1.020 58.894 58.200 -0.543 0.000 0.978 297 S CB -0.405 62.534 63.200 -0.436 0.000 0.833 297 S HN 0.585 nan 8.310 nan 0.000 0.466 298 R N 0.642 121.094 120.500 -0.079 0.000 2.148 298 R HA 0.252 4.597 4.340 0.008 0.000 0.223 298 R C 1.902 178.185 176.300 -0.028 0.000 1.088 298 R CA 1.006 57.089 56.100 -0.028 0.000 0.985 298 R CB -0.405 29.887 30.300 -0.012 0.000 0.880 298 R HN 0.427 nan 8.270 nan 0.000 0.451 299 L N 0.449 121.649 121.223 -0.039 0.000 2.554 299 L HA 0.024 4.369 4.340 0.008 0.000 0.226 299 L C 0.213 177.083 176.870 -0.000 0.000 1.137 299 L CA 0.250 55.075 54.840 -0.025 0.000 0.863 299 L CB -0.135 41.908 42.059 -0.027 0.000 0.985 299 L HN 0.229 nan 8.230 nan 0.000 0.451 300 Q N 0.805 120.621 119.800 0.027 0.000 2.451 300 Q HA -0.186 4.159 4.340 0.008 0.000 0.305 300 Q C -0.454 175.618 176.000 0.120 0.000 1.345 300 Q CA 0.249 56.117 55.803 0.107 0.000 0.854 300 Q CB -1.609 27.167 28.738 0.064 0.000 1.162 300 Q HN 0.463 nan 8.270 nan 0.000 0.440 301 L N 1.575 122.883 121.223 0.142 0.000 2.416 301 L HA 0.182 4.526 4.340 0.008 0.000 0.272 301 L C -1.266 175.685 176.870 0.135 0.000 1.161 301 L CA -1.629 53.276 54.840 0.109 0.000 0.845 301 L CB 0.077 42.184 42.059 0.080 0.000 1.119 301 L HN 0.019 nan 8.230 nan 0.000 0.464 302 P HA 0.077 nan 4.420 nan 0.000 0.226 302 P C -0.803 176.485 177.300 -0.019 0.000 1.783 302 P CA 0.097 63.194 63.100 -0.006 0.000 0.980 302 P CB -0.231 31.453 31.700 -0.025 0.000 1.967 303 V N -1.375 118.550 119.914 0.018 0.000 2.925 303 V HA 0.599 4.723 4.120 0.008 0.000 0.311 303 V C -0.602 175.477 176.094 -0.025 0.000 1.104 303 V CA -1.177 61.131 62.300 0.013 0.000 0.954 303 V CB 2.429 34.286 31.823 0.056 0.000 1.022 303 V HN -0.079 nan 8.190 nan 0.000 0.427 304 N N 2.859 121.538 118.700 -0.035 0.000 2.426 304 N HA 0.725 5.469 4.740 0.008 0.000 0.275 304 N C -0.911 174.618 175.510 0.032 0.000 1.019 304 N CA -0.156 52.860 53.050 -0.057 0.000 0.941 304 N CB 1.523 39.970 38.487 -0.067 0.000 1.123 304 N HN 0.791 nan 8.380 nan 0.000 0.486 305 I N 1.019 121.629 120.570 0.067 0.000 2.498 305 I HA 0.329 4.503 4.170 0.008 0.000 0.290 305 I C -0.572 175.539 176.117 -0.011 0.000 1.032 305 I CA -1.099 60.249 61.300 0.080 0.000 1.073 305 I CB 2.410 40.503 38.000 0.154 0.000 1.251 305 I HN 0.025 nan 8.210 nan 0.000 0.426 306 V N 5.535 125.404 119.914 -0.075 0.000 2.409 306 V HA 0.787 4.912 4.120 0.008 0.000 0.291 306 V C 0.015 176.037 176.094 -0.120 0.000 1.020 306 V CA -0.077 62.104 62.300 -0.198 0.000 0.848 306 V CB 1.512 33.047 31.823 -0.479 0.000 0.990 306 V HN 0.837 nan 8.190 nan 0.000 0.430 307 G N 5.526 114.269 108.800 -0.095 0.000 2.368 307 G HA2 0.598 4.563 3.960 0.008 0.000 0.320 307 G HA3 0.598 4.563 3.960 0.008 0.000 0.320 307 G C -1.214 173.686 174.900 0.000 0.000 1.158 307 G CA -0.420 44.666 45.100 -0.024 0.000 0.912 307 G HN 0.809 nan 8.290 nan 0.000 0.456 308 V N 3.580 123.534 119.914 0.066 0.000 2.444 308 V HA 0.457 4.581 4.120 0.008 0.000 0.294 308 V C -0.176 175.986 176.094 0.114 0.000 1.022 308 V CA -0.605 61.770 62.300 0.126 0.000 0.850 308 V CB 1.343 33.310 31.823 0.240 0.000 0.992 308 V HN 0.610 nan 8.190 nan 0.000 0.426 309 L N 4.277 125.541 121.223 0.068 0.000 2.325 309 L HA 0.792 5.136 4.340 0.008 0.000 0.281 309 L C 0.298 177.198 176.870 0.051 0.000 1.004 309 L CA -0.690 54.190 54.840 0.067 0.000 0.823 309 L CB 1.829 43.897 42.059 0.014 0.000 1.236 309 L HN 0.688 nan 8.230 nan 0.000 0.415 310 A N 3.051 125.923 122.820 0.087 0.000 2.366 310 A HA 0.551 4.875 4.320 0.008 0.000 0.322 310 A C -0.320 177.311 177.584 0.079 0.000 1.397 310 A CA -0.338 51.738 52.037 0.063 0.000 0.984 310 A CB -0.005 19.049 19.000 0.089 0.000 1.149 310 A HN 0.775 nan 8.150 nan 0.000 0.540 311 C N 2.522 121.860 119.300 0.063 0.000 2.303 311 C HA 0.912 5.377 4.460 0.008 0.000 0.326 311 C C 0.714 175.741 174.990 0.061 0.000 1.285 311 C CA 0.029 59.108 59.018 0.101 0.000 1.675 311 C CB -0.024 27.813 27.740 0.162 0.000 2.289 311 C HN 1.095 nan 8.230 nan 0.000 0.512 312 A N 2.540 125.393 122.820 0.054 0.000 2.599 312 A HA 0.804 5.128 4.320 0.008 0.000 0.290 312 A C -1.520 176.085 177.584 0.035 0.000 1.101 312 A CA -0.467 51.590 52.037 0.033 0.000 0.674 312 A CB 1.142 20.155 19.000 0.022 0.000 1.277 312 A HN 0.783 nan 8.150 nan 0.000 0.419 313 E N 0.840 121.060 120.200 0.034 0.000 2.185 313 E HA 0.293 4.648 4.350 0.008 0.000 0.261 313 E C -1.208 175.418 176.600 0.043 0.000 0.879 313 E CA -0.633 55.802 56.400 0.058 0.000 0.756 313 E CB 0.908 30.659 29.700 0.085 0.000 1.152 313 E HN 0.540 nan 8.360 nan 0.000 0.416 314 N N 5.735 124.461 118.700 0.044 0.000 2.448 314 N HA 0.131 4.876 4.740 0.008 0.000 0.250 314 N C -0.998 174.532 175.510 0.033 0.000 1.136 314 N CA 0.279 53.341 53.050 0.021 0.000 0.953 314 N CB 0.226 38.709 38.487 -0.007 0.000 1.251 314 N HN 0.501 nan 8.380 nan 0.000 0.502 315 M N 2.211 121.818 119.600 0.012 0.000 2.727 315 M HA 0.486 4.970 4.480 0.008 0.000 0.300 315 M C -0.249 176.010 176.300 -0.068 0.000 1.246 315 M CA -0.774 54.519 55.300 -0.011 0.000 0.835 315 M CB 1.656 34.249 32.600 -0.011 0.000 1.755 315 M HN 0.144 nan 8.290 nan 0.000 0.473 316 I N 2.475 122.965 120.570 -0.134 0.000 2.354 316 I HA 0.359 4.534 4.170 0.008 0.000 0.292 316 I C -0.107 175.918 176.117 -0.152 0.000 0.989 316 I CA -0.361 60.777 61.300 -0.270 0.000 1.188 316 I CB 1.133 38.855 38.000 -0.463 0.000 1.342 316 I HN 0.711 nan 8.210 nan 0.000 0.457 317 N N 4.577 123.239 118.700 -0.063 0.000 3.364 317 N HA 0.071 4.816 4.740 0.008 0.000 0.294 317 N C 0.231 175.815 175.510 0.124 0.000 1.562 317 N CA -0.757 52.301 53.050 0.013 0.000 0.862 317 N CB 0.459 38.946 38.487 -0.001 0.000 1.691 317 N HN 0.588 nan 8.380 nan 0.000 0.572 318 E N -1.025 119.231 120.200 0.093 0.000 2.267 318 E HA -0.020 4.335 4.350 0.008 0.000 0.197 318 E C 0.665 177.334 176.600 0.115 0.000 0.998 318 E CA 1.528 57.991 56.400 0.105 0.000 0.830 318 E CB -0.110 29.626 29.700 0.061 0.000 0.751 318 E HN 0.562 nan 8.360 nan 0.000 0.491 319 A N 1.187 124.079 122.820 0.120 0.000 2.630 319 A HA 0.228 4.553 4.320 0.008 0.000 0.287 319 A C 0.465 178.138 177.584 0.147 0.000 1.040 319 A CA -0.118 51.989 52.037 0.116 0.000 0.971 319 A CB 0.351 19.404 19.000 0.089 0.000 1.241 319 A HN 0.244 nan 8.150 nan 0.000 0.558 320 S N 0.453 116.271 115.700 0.198 0.000 2.608 320 S HA 0.521 4.995 4.470 0.008 0.000 0.261 320 S C 0.639 175.391 174.600 0.252 0.000 1.314 320 S CA -0.264 58.058 58.200 0.204 0.000 0.992 320 S CB 0.067 63.377 63.200 0.183 0.000 0.935 320 S HN 0.715 nan 8.310 nan 0.000 0.564 321 M N 0.336 120.071 119.600 0.227 0.000 2.252 321 M HA 0.396 4.880 4.480 0.008 0.000 0.333 321 M C -0.736 175.711 176.300 0.245 0.000 1.111 321 M CA 0.246 55.711 55.300 0.275 0.000 1.140 321 M CB -0.166 32.578 32.600 0.239 0.000 1.538 321 M HN 0.582 nan 8.290 nan 0.000 0.448 322 K N 1.851 122.347 120.400 0.161 0.000 2.435 322 K HA 0.647 4.972 4.320 0.008 0.000 0.251 322 K C -2.888 173.734 176.600 0.036 0.000 0.954 322 K CA -1.983 54.321 56.287 0.028 0.000 0.820 322 K CB 1.462 33.876 32.500 -0.144 0.000 1.292 322 K HN 0.333 nan 8.250 nan 0.000 0.436 323 P HA -0.026 nan 4.420 nan 0.000 0.265 323 P C -0.630 176.655 177.300 -0.024 0.000 1.193 323 P CA 0.772 63.872 63.100 0.000 0.000 0.765 323 P CB 0.329 32.022 31.700 -0.011 0.000 0.823 324 D N -0.849 119.539 120.400 -0.020 0.000 2.277 324 D HA -0.118 4.527 4.640 0.008 0.000 0.167 324 D C -0.245 176.001 176.300 -0.090 0.000 0.974 324 D CA 0.911 54.885 54.000 -0.044 0.000 1.013 324 D CB -1.483 39.286 40.800 -0.051 0.000 1.086 324 D HN 0.402 nan 8.370 nan 0.000 0.498 325 D N 0.626 120.957 120.400 -0.114 0.000 2.455 325 D HA 0.272 4.916 4.640 0.008 0.000 0.241 325 D C 0.209 176.259 176.300 -0.417 0.000 1.138 325 D CA 0.372 54.187 54.000 -0.308 0.000 0.877 325 D CB 1.010 41.634 40.800 -0.293 0.000 1.187 325 D HN -0.095 nan 8.370 nan 0.000 0.451 326 V N 3.794 123.364 119.914 -0.572 0.000 2.448 326 V HA 0.447 4.572 4.120 0.008 0.000 0.295 326 V C -0.386 175.355 176.094 -0.588 0.000 1.025 326 V CA -0.678 61.383 62.300 -0.399 0.000 0.859 326 V CB 0.779 32.496 31.823 -0.177 0.000 0.988 326 V HN 0.306 nan 8.190 nan 0.000 0.431 327 F N 1.020 121.003 119.950 0.055 0.000 2.579 327 F HA 0.623 5.154 4.527 0.008 0.000 0.324 327 F C 0.595 176.425 175.800 0.050 0.000 1.058 327 F CA -0.818 57.213 58.000 0.052 0.000 0.944 327 F CB 2.040 41.078 39.000 0.063 0.000 1.245 327 F HN 0.267 nan 8.300 nan 0.000 0.477 328 T N 1.905 116.605 114.554 0.244 0.000 2.743 328 T HA 0.638 4.992 4.350 0.008 0.000 0.292 328 T C 0.179 174.938 174.700 0.099 0.000 0.972 328 T CA -0.594 61.582 62.100 0.128 0.000 0.967 328 T CB 0.946 69.858 68.868 0.073 0.000 0.926 328 T HN 0.751 nan 8.240 nan 0.000 0.459 329 A N 2.576 125.442 122.820 0.076 0.000 2.327 329 A HA 0.433 4.758 4.320 0.008 0.000 0.255 329 A C 1.601 179.121 177.584 -0.107 0.000 1.099 329 A CA -0.478 51.567 52.037 0.013 0.000 0.801 329 A CB -0.048 19.008 19.000 0.093 0.000 1.062 329 A HN 0.836 nan 8.150 nan 0.000 0.496 330 L N 1.130 122.230 121.223 -0.206 0.000 2.131 330 L HA -0.140 4.204 4.340 0.008 0.000 0.210 330 L C 2.646 179.194 176.870 -0.537 0.000 1.092 330 L CA 2.769 57.411 54.840 -0.329 0.000 0.759 330 L CB -0.558 41.273 42.059 -0.380 0.000 0.903 330 L HN 0.852 nan 8.230 nan 0.000 0.435 331 S N -1.273 113.937 115.700 -0.818 0.000 2.447 331 S HA 0.090 4.565 4.470 0.008 0.000 0.233 331 S C 1.728 176.053 174.600 -0.457 0.000 1.006 331 S CA 0.715 58.186 58.200 -1.216 0.000 0.957 331 S CB -0.424 62.286 63.200 -0.816 0.000 0.773 331 S HN 0.774 nan 8.310 nan 0.000 0.507 332 G N 0.387 109.042 108.800 -0.241 0.000 2.194 332 G HA2 -0.218 3.747 3.960 0.008 0.000 0.236 332 G HA3 -0.218 3.747 3.960 0.008 0.000 0.236 332 G C -0.214 174.651 174.900 -0.059 0.000 0.987 332 G CA 0.038 45.072 45.100 -0.110 0.000 0.635 332 G HN 0.603 nan 8.290 nan 0.000 0.520 333 E N 1.657 121.822 120.200 -0.057 0.000 2.366 333 E HA 0.464 4.819 4.350 0.008 0.000 0.266 333 E C 0.718 177.344 176.600 0.044 0.000 1.051 333 E CA 0.398 56.790 56.400 -0.013 0.000 0.884 333 E CB 0.678 30.357 29.700 -0.034 0.000 1.006 333 E HN 0.390 nan 8.360 nan 0.000 0.417 334 T N -1.218 113.361 114.554 0.043 0.000 2.845 334 T HA 0.436 4.790 4.350 0.008 0.000 0.288 334 T C -0.166 174.601 174.700 0.112 0.000 0.980 334 T CA -0.888 61.255 62.100 0.072 0.000 1.071 334 T CB 0.852 69.743 68.868 0.038 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 0.170 0.000 2.483 335 V HA 0.410 4.535 4.120 0.008 0.000 0.297 335 V C 0.103 176.309 176.094 0.187 0.000 1.027 335 V CA -0.927 61.516 62.300 0.238 0.000 0.855 335 V CB 1.477 33.521 31.823 0.369 0.000 0.995 335 V HN 1.041 nan 8.190 nan 0.000 0.424 336 E N 3.664 123.954 120.200 0.150 0.000 2.229 336 E HA 0.431 4.785 4.350 0.008 0.000 0.283 336 E C -1.139 175.538 176.600 0.128 0.000 1.030 336 E CA -0.436 56.020 56.400 0.093 0.000 0.836 336 E CB 1.606 31.345 29.700 0.066 0.000 1.068 336 E HN 0.507 nan 8.360 nan 0.000 0.401 337 V N 6.953 126.938 119.914 0.117 0.000 2.385 337 V HA 0.074 4.198 4.120 0.008 0.000 0.269 337 V C 0.822 176.956 176.094 0.067 0.000 1.043 337 V CA -0.266 62.109 62.300 0.125 0.000 0.906 337 V CB 1.191 33.143 31.823 0.216 0.000 0.995 337 V HN 0.880 nan 8.190 nan 0.000 0.467 338 M N 2.855 122.486 119.600 0.052 0.000 2.367 338 M HA 0.292 4.776 4.480 0.008 0.000 0.256 338 M C 0.398 176.672 176.300 -0.043 0.000 1.091 338 M CA 0.427 55.744 55.300 0.028 0.000 1.049 338 M CB -0.253 32.389 32.600 0.070 0.000 1.406 338 M HN 0.665 nan 8.290 nan 0.000 0.498 339 N N 0.327 118.970 118.700 -0.095 0.000 2.549 339 N HA 0.138 4.882 4.740 0.008 0.000 0.290 339 N C 0.444 175.885 175.510 -0.115 0.000 1.122 339 N CA 0.165 53.085 53.050 -0.217 0.000 0.885 339 N CB 1.324 39.423 38.487 -0.646 0.000 1.455 339 N HN 0.064 nan 8.380 nan 0.000 0.521 340 T N -0.894 113.631 114.554 -0.049 0.000 3.072 340 T HA -0.045 4.310 4.350 0.008 0.000 0.266 340 T C 0.995 175.676 174.700 -0.033 0.000 1.127 340 T CA 0.766 62.865 62.100 -0.001 0.000 1.107 340 T CB 0.075 68.981 68.868 0.064 0.000 0.910 340 T HN 0.312 nan 8.240 nan 0.000 0.513 341 D N 1.779 122.135 120.400 -0.073 0.000 2.347 341 D HA 0.200 4.844 4.640 0.008 0.000 0.213 341 D C 1.273 177.531 176.300 -0.070 0.000 0.985 341 D CA 0.221 54.177 54.000 -0.073 0.000 0.879 341 D CB -0.304 40.446 40.800 -0.084 0.000 0.919 341 D HN 0.549 nan 8.370 nan 0.000 0.526 342 A N 1.108 123.876 122.820 -0.087 0.000 3.197 342 A HA 0.108 4.432 4.320 0.008 0.000 0.263 342 A C 1.474 179.023 177.584 -0.059 0.000 1.524 342 A CA -0.276 51.723 52.037 -0.063 0.000 1.176 342 A CB -0.346 18.614 19.000 -0.066 0.000 1.096 342 A HN 0.182 nan 8.150 nan 0.000 0.655 343 E N 0.126 120.305 120.200 -0.036 0.000 2.230 343 E HA -0.053 4.301 4.350 0.008 0.000 0.192 343 E C 1.539 178.136 176.600 -0.004 0.000 0.987 343 E CA 1.260 57.647 56.400 -0.022 0.000 0.841 343 E CB -0.817 28.873 29.700 -0.016 0.000 0.783 343 E HN 0.371 nan 8.360 nan 0.000 0.481 344 G N 2.874 111.679 108.800 0.008 0.000 2.421 344 G HA2 -0.340 3.625 3.960 0.008 0.000 0.216 344 G HA3 -0.340 3.625 3.960 0.008 0.000 0.216 344 G C 1.884 176.817 174.900 0.055 0.000 1.171 344 G CA 1.426 46.552 45.100 0.044 0.000 0.775 344 G HN 0.451 nan 8.290 nan 0.000 0.543 345 R N 0.293 120.809 120.500 0.026 0.000 2.152 345 R HA 0.103 4.448 4.340 0.008 0.000 0.232 345 R C 2.302 178.681 176.300 0.132 0.000 1.117 345 R CA 1.086 57.221 56.100 0.059 0.000 0.981 345 R CB -0.629 29.638 30.300 -0.055 0.000 0.870 345 R HN 0.395 nan 8.270 nan 0.000 0.451 346 L N 1.595 122.847 121.223 0.048 0.000 2.044 346 L HA -0.105 4.239 4.340 0.008 0.000 0.205 346 L C 2.740 179.636 176.870 0.043 0.000 1.075 346 L CA 1.139 56.029 54.840 0.084 0.000 0.747 346 L CB -0.495 41.582 42.059 0.030 0.000 0.903 346 L HN 0.149 nan 8.230 nan 0.000 0.435 347 V N -2.633 117.307 119.914 0.044 0.000 2.548 347 V HA -0.181 3.943 4.120 0.008 0.000 0.249 347 V C 2.213 178.353 176.094 0.075 0.000 1.055 347 V CA 1.201 63.535 62.300 0.057 0.000 1.065 347 V CB -0.632 31.227 31.823 0.060 0.000 0.681 347 V HN 0.324 nan 8.190 nan 0.000 0.462 348 L N 0.706 121.978 121.223 0.082 0.000 2.093 348 L HA -0.013 4.332 4.340 0.008 0.000 0.208 348 L C 3.052 179.948 176.870 0.044 0.000 1.085 348 L CA 1.529 56.432 54.840 0.106 0.000 0.755 348 L CB -0.857 41.283 42.059 0.135 0.000 0.904 348 L HN 0.420 nan 8.230 nan 0.000 0.435 349 A N -0.001 122.756 122.820 -0.105 0.000 1.883 349 A HA -0.269 4.055 4.320 0.008 0.000 0.217 349 A C 1.949 179.282 177.584 -0.418 0.000 1.186 349 A CA 2.243 53.930 52.037 -0.585 0.000 0.624 349 A CB -0.594 17.719 19.000 -1.144 0.000 0.822 349 A HN 0.340 nan 8.150 nan 0.000 0.444 350 D N -0.371 119.927 120.400 -0.170 0.000 2.144 350 D HA 0.018 4.662 4.640 0.008 0.000 0.200 350 D C 2.220 178.679 176.300 0.264 0.000 0.978 350 D CA 1.430 55.457 54.000 0.044 0.000 0.833 350 D CB -0.334 40.562 40.800 0.159 0.000 0.961 350 D HN 0.415 nan 8.370 nan 0.000 0.470 351 A N 0.257 123.225 122.820 0.247 0.000 1.897 351 A HA -0.091 4.233 4.320 0.008 0.000 0.215 351 A C 2.476 180.249 177.584 0.314 0.000 1.181 351 A CA 0.949 53.176 52.037 0.317 0.000 0.620 351 A CB -0.646 18.489 19.000 0.226 0.000 0.821 351 A HN 0.131 nan 8.150 nan 0.000 0.443 352 V N -1.305 118.751 119.914 0.237 0.000 2.295 352 V HA -0.228 3.897 4.120 0.008 0.000 0.246 352 V C 2.266 178.508 176.094 0.246 0.000 1.049 352 V CA 2.121 64.550 62.300 0.215 0.000 1.024 352 V CB -0.870 31.109 31.823 0.261 0.000 0.648 352 V HN 0.622 nan 8.190 nan 0.000 0.447 353 F N -0.204 119.849 119.950 0.171 0.000 2.134 353 F HA -0.239 4.292 4.527 0.007 0.000 0.299 353 F C 2.289 178.185 175.800 0.159 0.000 1.097 353 F CA 1.958 60.057 58.000 0.164 0.000 1.264 353 F CB -0.421 38.684 39.000 0.176 0.000 1.001 353 F HN 0.264 nan 8.300 nan 0.000 0.479 354 Y N 0.557 120.981 120.300 0.207 0.000 2.242 354 Y HA -0.097 4.458 4.550 0.008 0.000 0.291 354 Y C 2.297 178.310 175.900 0.188 0.000 1.137 354 Y CA 1.358 59.568 58.100 0.184 0.000 1.181 354 Y CB -0.887 37.801 38.460 0.380 0.000 0.989 354 Y HN 0.056 nan 8.280 nan 0.000 0.527 355 A N 0.180 123.092 122.820 0.153 0.000 1.972 355 A HA -0.225 4.100 4.320 0.008 0.000 0.219 355 A C 2.041 179.635 177.584 0.016 0.000 1.169 355 A CA 1.812 53.894 52.037 0.074 0.000 0.635 355 A CB -0.873 18.174 19.000 0.078 0.000 0.810 355 A HN 0.556 nan 8.150 nan 0.000 0.446 356 N N -0.133 118.520 118.700 -0.078 0.000 2.459 356 N HA -0.100 4.644 4.740 0.008 0.000 0.181 356 N C 1.750 177.137 175.510 -0.204 0.000 1.046 356 N CA 0.890 53.855 53.050 -0.142 0.000 0.904 356 N CB -0.205 38.163 38.487 -0.198 0.000 0.964 356 N HN 0.500 nan 8.380 nan 0.000 0.444 357 Q N -0.886 118.743 119.800 -0.284 0.000 2.170 357 Q HA -0.134 4.210 4.340 0.008 0.000 0.203 357 Q C 0.944 176.750 176.000 -0.324 0.000 0.976 357 Q CA 0.999 56.592 55.803 -0.351 0.000 0.858 357 Q CB -0.331 28.132 28.738 -0.458 0.000 0.907 357 Q HN 0.619 nan 8.270 nan 0.000 0.433 358 Y N 1.160 121.317 120.300 -0.239 0.000 2.632 358 Y HA -0.041 4.513 4.550 0.008 0.000 0.301 358 Y C 0.323 176.152 175.900 -0.119 0.000 1.172 358 Y CA 0.273 58.272 58.100 -0.168 0.000 1.328 358 Y CB -0.046 38.317 38.460 -0.160 0.000 1.016 358 Y HN 0.174 nan 8.280 nan 0.000 0.529 359 Q N -0.214 119.580 119.800 -0.011 0.000 2.454 359 Q HA -0.192 4.153 4.340 0.008 0.000 0.341 359 Q C -2.620 173.385 176.000 0.007 0.000 1.437 359 Q CA -0.342 55.447 55.803 -0.024 0.000 0.935 359 Q CB -1.346 27.369 28.738 -0.039 0.000 1.164 359 Q HN 0.264 nan 8.270 nan 0.000 0.373 360 P HA 0.061 nan 4.420 nan 0.000 0.278 360 P C 0.551 177.863 177.300 0.020 0.000 1.258 360 P CA -0.191 62.921 63.100 0.020 0.000 0.811 360 P CB 1.041 32.747 31.700 0.011 0.000 1.063 361 S N 0.070 115.795 115.700 0.041 0.000 2.406 361 S HA 0.071 4.546 4.470 0.008 0.000 0.228 361 S C 0.732 175.371 174.600 0.066 0.000 1.020 361 S CA 0.553 58.786 58.200 0.054 0.000 0.965 361 S CB -0.318 62.925 63.200 0.073 0.000 0.798 361 S HN 0.393 nan 8.310 nan 0.000 0.488 362 V N 0.440 120.397 119.914 0.071 0.000 3.048 362 V HA 0.551 4.676 4.120 0.008 0.000 0.303 362 V C -1.989 174.105 176.094 0.000 0.000 1.214 362 V CA -1.208 61.122 62.300 0.051 0.000 0.984 362 V CB 2.166 34.050 31.823 0.102 0.000 1.054 362 V HN 0.435 nan 8.190 nan 0.000 0.430 363 I N 6.312 126.829 120.570 -0.087 0.000 2.378 363 I HA 0.535 4.709 4.170 0.008 0.000 0.291 363 I C -0.350 175.642 176.117 -0.208 0.000 0.992 363 I CA -0.384 60.797 61.300 -0.198 0.000 1.154 363 I CB 1.836 39.579 38.000 -0.428 0.000 1.315 363 I HN 0.462 nan 8.210 nan 0.000 0.448 364 M N 5.828 125.372 119.600 -0.093 0.000 2.190 364 M HA 0.304 4.788 4.480 0.008 0.000 0.312 364 M C -1.288 174.953 176.300 -0.097 0.000 0.990 364 M CA -0.689 54.558 55.300 -0.089 0.000 0.927 364 M CB 1.829 34.436 32.600 0.012 0.000 1.571 364 M HN 0.531 nan 8.290 nan 0.000 0.427 365 D N 1.714 122.045 120.400 -0.115 0.000 2.198 365 D HA 0.665 5.310 4.640 0.008 0.000 0.247 365 D C -1.393 174.798 176.300 -0.181 0.000 1.010 365 D CA -0.385 53.633 54.000 0.031 0.000 0.880 365 D CB 1.173 42.137 40.800 0.274 0.000 1.209 365 D HN 0.276 nan 8.370 nan 0.000 0.451 366 F N 0.987 121.105 119.950 0.279 0.000 2.507 366 F HA 0.719 5.250 4.527 0.007 0.000 0.328 366 F C 0.017 175.935 175.800 0.196 0.000 1.136 366 F CA -0.750 57.392 58.000 0.236 0.000 0.930 366 F CB 2.306 41.400 39.000 0.156 0.000 1.166 366 F HN 0.686 nan 8.300 nan 0.000 0.436 367 A N 0.783 123.793 122.820 0.316 0.000 2.547 367 A HA 0.653 4.978 4.320 0.008 0.000 0.297 367 A C -0.518 177.181 177.584 0.191 0.000 1.056 367 A CA -0.879 51.307 52.037 0.248 0.000 0.688 367 A CB 1.079 20.244 19.000 0.275 0.000 1.282 367 A HN 0.701 nan 8.150 nan 0.000 0.400 368 T N 1.561 116.204 114.554 0.148 0.000 3.364 368 T HA 0.450 4.804 4.350 0.008 0.000 0.323 368 T C 0.853 175.616 174.700 0.105 0.000 1.323 368 T CA -0.328 61.837 62.100 0.109 0.000 1.073 368 T CB -0.584 68.331 68.868 0.079 0.000 1.150 368 T HN 0.462 nan 8.240 nan 0.000 0.727 369 L N 1.724 123.028 121.223 0.135 0.000 2.115 369 L HA 0.192 4.537 4.340 0.008 0.000 0.200 369 L C 1.010 177.940 176.870 0.100 0.000 1.094 369 L CA 0.588 55.508 54.840 0.134 0.000 0.769 369 L CB -0.207 41.974 42.059 0.203 0.000 0.931 369 L HN 0.509 nan 8.230 nan 0.000 0.455 370 T N -1.095 113.529 114.554 0.117 0.000 2.855 370 T HA 0.352 4.707 4.350 0.008 0.000 0.281 370 T C 0.821 175.569 174.700 0.081 0.000 1.007 370 T CA -0.197 61.963 62.100 0.100 0.000 1.009 370 T CB 1.875 70.819 68.868 0.127 0.000 0.983 370 T HN 0.289 nan 8.240 nan 0.000 0.455 371 G N 1.058 109.894 108.800 0.060 0.000 2.422 371 G HA2 -0.000 3.964 3.960 0.008 0.000 0.218 371 G HA3 -0.000 3.964 3.960 0.008 0.000 0.218 371 G C 1.632 176.565 174.900 0.054 0.000 1.140 371 G CA 0.610 45.738 45.100 0.047 0.000 0.775 371 G HN 0.826 nan 8.290 nan 0.000 0.545 372 A N 1.140 124.000 122.820 0.068 0.000 1.972 372 A HA 0.293 4.618 4.320 0.008 0.000 0.219 372 A C 2.752 180.391 177.584 0.090 0.000 1.169 372 A CA 2.009 54.090 52.037 0.073 0.000 0.635 372 A CB -0.578 18.469 19.000 0.079 0.000 0.810 372 A HN 0.681 nan 8.150 nan 0.000 0.446 373 A N 0.060 122.950 122.820 0.116 0.000 1.933 373 A HA -0.066 4.258 4.320 0.008 0.000 0.218 373 A C 2.071 179.701 177.584 0.077 0.000 1.175 373 A CA 1.482 53.597 52.037 0.130 0.000 0.628 373 A CB -0.552 18.552 19.000 0.173 0.000 0.814 373 A HN 0.511 nan 8.150 nan 0.000 0.444 374 I N -0.429 120.174 120.570 0.055 0.000 2.252 374 I HA -0.183 3.991 4.170 0.008 0.000 0.245 374 I C 2.242 178.373 176.117 0.023 0.000 1.102 374 I CA 0.956 62.272 61.300 0.027 0.000 1.385 374 I CB -0.317 37.693 38.000 0.016 0.000 1.064 374 I HN 0.133 nan 8.210 nan 0.000 0.414 375 V N 1.121 121.053 119.914 0.030 0.000 2.407 375 V HA -0.275 3.849 4.120 0.008 0.000 0.248 375 V C 2.682 178.789 176.094 0.021 0.000 1.055 375 V CA 1.919 64.233 62.300 0.023 0.000 1.049 375 V CB -1.064 30.775 31.823 0.027 0.000 0.662 375 V HN 0.480 nan 8.190 nan 0.000 0.455 376 A N -0.239 122.601 122.820 0.033 0.000 1.841 376 A HA -0.033 4.292 4.320 0.008 0.000 0.214 376 A C 2.036 179.623 177.584 0.005 0.000 1.195 376 A CA 1.684 53.737 52.037 0.027 0.000 0.611 376 A CB -0.323 18.708 19.000 0.052 0.000 0.835 376 A HN 0.498 nan 8.150 nan 0.000 0.443 377 L N -1.742 119.488 121.223 0.012 0.000 2.731 377 L HA 0.410 4.755 4.340 0.008 0.000 0.240 377 L C 1.024 177.892 176.870 -0.002 0.000 1.120 377 L CA 0.218 55.057 54.840 -0.003 0.000 0.913 377 L CB -0.077 42.004 42.059 0.035 0.000 1.213 377 L HN 0.676 nan 8.230 nan 0.000 0.515 378 G N 0.809 109.609 108.800 0.000 0.000 2.712 378 G HA2 -0.285 3.679 3.960 0.008 0.000 0.683 378 G HA3 -0.285 3.679 3.960 0.008 0.000 0.683 378 G C -0.196 174.696 174.900 -0.013 0.000 1.320 378 G CA -0.031 45.066 45.100 -0.005 0.000 0.847 378 G HN 0.216 nan 8.290 nan 0.000 0.553 379 D N -0.588 119.798 120.400 -0.023 0.000 2.317 379 D HA 0.049 4.694 4.640 0.008 0.000 0.211 379 D C 1.820 178.067 176.300 -0.089 0.000 0.966 379 D CA 1.631 55.602 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 0.493 nan 8.370 nan 0.000 0.519 380 D N -1.031 119.330 120.400 -0.064 0.000 2.369 380 D HA 0.060 4.705 4.640 0.008 0.000 0.211 380 D C -0.148 176.106 176.300 -0.077 0.000 1.077 380 D CA -0.022 53.929 54.000 -0.082 0.000 0.842 380 D CB 0.033 40.827 40.800 -0.011 0.000 0.947 380 D HN 0.052 nan 8.370 nan 0.000 0.509 381 K N 0.173 120.548 120.400 -0.041 0.000 2.318 381 K HA 0.740 5.065 4.320 0.008 0.000 0.249 381 K C -0.876 175.731 176.600 0.011 0.000 0.942 381 K CA -1.008 55.322 56.287 0.071 0.000 0.808 381 K CB 2.680 35.316 32.500 0.226 0.000 1.189 381 K HN 0.016 nan 8.250 nan 0.000 0.428 382 A N 1.191 124.071 122.820 0.101 0.000 2.303 382 A HA 0.714 5.038 4.320 0.008 0.000 0.317 382 A C -0.669 177.009 177.584 0.158 0.000 1.149 382 A CA -0.627 51.488 52.037 0.129 0.000 0.822 382 A CB 0.942 20.127 19.000 0.309 0.000 1.131 382 A HN 0.736 nan 8.150 nan 0.000 0.493 383 A N 1.028 123.917 122.820 0.116 0.000 2.274 383 A HA 0.690 5.014 4.320 0.008 0.000 0.309 383 A C 0.226 177.754 177.584 -0.093 0.000 1.226 383 A CA 0.171 52.200 52.037 -0.012 0.000 0.853 383 A CB 0.310 19.321 19.000 0.019 0.000 1.146 383 A HN 2.028 nan 8.150 nan 0.000 0.518 384 A N 2.163 124.814 122.820 -0.281 0.000 2.342 384 A HA 0.848 5.173 4.320 0.008 0.000 0.323 384 A C -1.084 176.151 177.584 -0.581 0.000 1.125 384 A CA -0.378 51.462 52.037 -0.329 0.000 0.785 384 A CB 0.483 19.397 19.000 -0.144 0.000 1.221 384 A HN 0.704 nan 8.150 nan 0.000 0.463 385 F N 0.710 120.530 119.950 -0.216 0.000 2.529 385 F HA 0.511 5.042 4.527 0.007 0.000 0.320 385 F C 0.187 175.885 175.800 -0.170 0.000 1.118 385 F CA -0.533 57.398 58.000 -0.115 0.000 0.915 385 F CB 2.354 41.346 39.000 -0.014 0.000 1.161 385 F HN 0.708 nan 8.300 nan 0.000 0.445 386 E N 0.423 120.646 120.200 0.038 0.000 2.202 386 E HA 0.654 5.008 4.350 0.008 0.000 0.272 386 E C -0.988 175.618 176.600 0.009 0.000 0.951 386 E CA -0.906 55.488 56.400 -0.010 0.000 0.813 386 E CB 2.049 31.731 29.700 -0.029 0.000 1.151 386 E HN 0.336 nan 8.360 nan 0.000 0.398 387 S N 2.766 118.466 115.700 -0.001 0.000 2.721 387 S HA 0.350 4.824 4.470 0.008 0.000 0.264 387 S C -0.876 173.737 174.600 0.021 0.000 1.161 387 S CA -0.417 57.781 58.200 -0.004 0.000 1.113 387 S CB -0.936 62.235 63.200 -0.048 0.000 1.079 387 S HN 0.760 nan 8.310 nan 0.000 0.479 388 N N 1.980 120.688 118.700 0.013 0.000 2.741 388 N HA -0.170 4.575 4.740 0.008 0.000 0.250 388 N C -0.437 175.087 175.510 0.024 0.000 1.115 388 N CA 1.059 54.120 53.050 0.017 0.000 0.724 388 N CB -1.383 37.114 38.487 0.017 0.000 1.090 388 N HN 0.635 nan 8.380 nan 0.000 0.558 389 S N -2.107 113.605 115.700 0.020 0.000 2.598 389 S HA 0.288 4.763 4.470 0.008 0.000 0.209 389 S C 0.567 175.173 174.600 0.010 0.000 1.029 389 S CA -0.871 57.341 58.200 0.020 0.000 1.172 389 S CB 1.000 64.210 63.200 0.016 0.000 1.427 389 S HN 0.268 nan 8.310 nan 0.000 0.418 390 K N 0.975 121.384 120.400 0.014 0.000 2.097 390 K HA -0.023 4.302 4.320 0.008 0.000 0.206 390 K C 1.541 178.154 176.600 0.022 0.000 1.049 390 K CA 1.735 58.030 56.287 0.013 0.000 0.933 390 K CB -0.183 32.327 32.500 0.016 0.000 0.717 390 K HN 0.431 nan 8.250 nan 0.000 0.442 391 V N 1.285 121.221 119.914 0.036 0.000 2.283 391 V HA -0.228 3.896 4.120 0.008 0.000 0.243 391 V C 2.172 178.311 176.094 0.074 0.000 1.039 391 V CA 1.625 63.957 62.300 0.053 0.000 1.016 391 V CB -0.296 31.562 31.823 0.060 0.000 0.650 391 V HN 0.293 nan 8.190 nan 0.000 0.449 392 I N -0.337 120.282 120.570 0.082 0.000 2.286 392 I HA -0.245 3.929 4.170 0.008 0.000 0.248 392 I C 2.381 178.504 176.117 0.010 0.000 1.115 392 I CA 1.267 62.629 61.300 0.104 0.000 1.392 392 I CB -0.352 37.707 38.000 0.098 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.149 122.361 121.223 -0.017 0.000 2.017 393 L HA -0.204 4.141 4.340 0.008 0.000 0.208 393 L C 2.069 178.937 176.870 -0.002 0.000 1.073 393 L CA 1.968 56.786 54.840 -0.037 0.000 0.745 393 L CB -0.845 41.181 42.059 -0.055 0.000 0.894 393 L HN 0.155 nan 8.230 nan 0.000 0.432 394 N N 0.140 118.850 118.700 0.018 0.000 2.149 394 N HA -0.195 4.549 4.740 0.008 0.000 0.188 394 N C 1.505 177.042 175.510 0.045 0.000 1.019 394 N CA 1.528 54.595 53.050 0.028 0.000 0.857 394 N CB -0.384 38.124 38.487 0.035 0.000 0.997 394 N HN 0.443 nan 8.380 nan 0.000 0.426 395 D N 0.111 120.558 120.400 0.079 0.000 2.117 395 D HA -0.044 4.601 4.640 0.008 0.000 0.198 395 D C 2.004 178.372 176.300 0.113 0.000 0.982 395 D CA 0.638 54.715 54.000 0.129 0.000 0.828 395 D CB -0.139 40.807 40.800 0.244 0.000 0.967 395 D HN 0.314 nan 8.370 nan 0.000 0.464 396 I N 0.548 121.147 120.570 0.050 0.000 2.353 396 I HA -0.190 3.984 4.170 0.008 0.000 0.248 396 I C 2.348 178.462 176.117 -0.004 0.000 1.119 396 I CA 0.487 61.788 61.300 0.001 0.000 1.417 396 I CB -0.046 37.915 38.000 -0.065 0.000 1.078 396 I HN -0.053 nan 8.210 nan 0.000 0.421 397 L N -0.111 121.107 121.223 -0.009 0.000 2.131 397 L HA -0.222 4.123 4.340 0.008 0.000 0.210 397 L C 2.666 179.499 176.870 -0.062 0.000 1.092 397 L CA 1.066 55.871 54.840 -0.059 0.000 0.759 397 L CB -0.574 41.452 42.059 -0.054 0.000 0.903 397 L HN 0.332 nan 8.230 nan 0.000 0.435 398 Q N 0.093 119.884 119.800 -0.015 0.000 2.049 398 Q HA -0.115 4.230 4.340 0.008 0.000 0.198 398 Q C 2.376 178.367 176.000 -0.014 0.000 0.971 398 Q CA 1.549 57.349 55.803 -0.006 0.000 0.833 398 Q CB -0.131 28.619 28.738 0.021 0.000 0.896 398 Q HN 0.518 nan 8.270 nan 0.000 0.434 399 I N 1.014 121.587 120.570 0.005 0.000 2.163 399 I HA -0.322 3.853 4.170 0.008 0.000 0.243 399 I C 2.529 178.613 176.117 -0.055 0.000 1.085 399 I CA 1.541 62.837 61.300 -0.006 0.000 1.347 399 I CB -0.390 37.644 38.000 0.057 0.000 1.044 399 I HN 0.198 nan 8.210 nan 0.000 0.408 400 S N 0.370 116.027 115.700 -0.073 0.000 2.368 400 S HA -0.209 4.265 4.470 0.008 0.000 0.225 400 S C 2.124 176.668 174.600 -0.094 0.000 1.030 400 S CA 1.400 59.532 58.200 -0.114 0.000 0.999 400 S CB -0.910 62.205 63.200 -0.143 0.000 0.844 400 S HN 0.560 nan 8.310 nan 0.000 0.459 401 S N 1.438 117.087 115.700 -0.085 0.000 2.474 401 S HA 0.003 4.478 4.470 0.008 0.000 0.235 401 S C 1.554 176.146 174.600 -0.012 0.000 0.997 401 S CA 0.859 59.031 58.200 -0.046 0.000 0.949 401 S CB -0.505 62.668 63.200 -0.044 0.000 0.766 401 S HN 0.723 nan 8.310 nan 0.000 0.517 402 E N 0.717 120.889 120.200 -0.046 0.000 2.400 402 E HA 0.066 4.421 4.350 0.008 0.000 0.195 402 E C 1.124 177.623 176.600 -0.169 0.000 1.012 402 E CA 0.709 57.063 56.400 -0.077 0.000 0.875 402 E CB 0.486 30.128 29.700 -0.097 0.000 0.859 402 E HN 0.634 nan 8.360 nan 0.000 0.498 403 V N -1.765 118.069 119.914 -0.133 0.000 3.043 403 V HA 0.228 4.353 4.120 0.008 0.000 0.357 403 V C -0.176 176.006 176.094 0.146 0.000 1.372 403 V CA -0.096 62.124 62.300 -0.133 0.000 1.214 403 V CB -0.164 31.559 31.823 -0.166 0.000 1.224 403 V HN 0.076 nan 8.190 nan 0.000 0.507 404 D N 1.038 121.541 120.400 0.172 0.000 2.723 404 D HA -0.212 4.432 4.640 0.008 0.000 0.236 404 D C 0.018 176.388 176.300 0.117 0.000 1.138 404 D CA 1.380 55.492 54.000 0.188 0.000 0.676 404 D CB -1.041 39.919 40.800 0.268 0.000 1.069 404 D HN 0.859 nan 8.370 nan 0.000 0.430 405 E N 0.341 120.553 120.200 0.020 0.000 2.220 405 E HA 0.279 4.633 4.350 0.008 0.000 0.256 405 E C 0.039 176.675 176.600 0.061 0.000 0.881 405 E CA -0.709 55.661 56.400 -0.051 0.000 0.766 405 E CB 1.132 30.552 29.700 -0.468 0.000 1.187 405 E HN 0.277 nan 8.360 nan 0.000 0.419 406 M N 3.285 123.053 119.600 0.280 0.000 2.220 406 M HA 0.195 4.680 4.480 0.008 0.000 0.343 406 M C -0.712 175.682 176.300 0.156 0.000 1.470 406 M CA -0.117 55.289 55.300 0.178 0.000 1.161 406 M CB 0.363 33.160 32.600 0.328 0.000 1.737 406 M HN 0.136 nan 8.290 nan 0.000 0.464 407 V N 4.974 124.755 119.914 -0.222 0.000 2.638 407 V HA 0.598 4.723 4.120 0.008 0.000 0.306 407 V C -0.885 174.892 176.094 -0.530 0.000 1.052 407 V CA -0.666 61.554 62.300 -0.133 0.000 0.885 407 V CB 1.843 33.660 31.823 -0.008 0.000 0.999 407 V HN 0.586 nan 8.190 nan 0.000 0.424 408 F N 1.083 121.060 119.950 0.046 0.000 2.588 408 F HA 0.501 5.032 4.527 0.007 0.000 0.314 408 F C 0.218 175.956 175.800 -0.102 0.000 1.069 408 F CA -0.733 57.259 58.000 -0.014 0.000 0.931 408 F CB 1.929 40.922 39.000 -0.013 0.000 1.260 408 F HN 0.476 nan 8.300 nan 0.000 0.465 409 E N 2.694 122.939 120.200 0.075 0.000 2.313 409 E HA 0.519 4.873 4.350 0.008 0.000 0.276 409 E C -1.440 175.058 176.600 -0.171 0.000 1.031 409 E CA -0.243 56.092 56.400 -0.108 0.000 0.857 409 E CB 0.847 30.512 29.700 -0.058 0.000 1.040 409 E HN 0.543 nan 8.360 nan 0.000 0.408 410 L N 5.723 126.688 121.223 -0.430 0.000 2.341 410 L HA 0.557 4.902 4.340 0.008 0.000 0.267 410 L C -2.197 174.597 176.870 -0.128 0.000 1.009 410 L CA -2.257 52.396 54.840 -0.313 0.000 0.819 410 L CB 2.020 43.835 42.059 -0.407 0.000 1.323 410 L HN 0.527 nan 8.230 nan 0.000 0.425 411 P HA 0.386 nan 4.420 nan 0.000 0.282 411 P C -1.082 176.358 177.300 0.234 0.000 1.259 411 P CA -0.377 62.801 63.100 0.130 0.000 0.826 411 P CB 1.462 33.210 31.700 0.079 0.000 1.064 412 I N 1.376 122.044 120.570 0.164 0.000 2.390 412 I HA 0.272 4.446 4.170 0.008 0.000 0.283 412 I C 1.059 177.203 176.117 0.045 0.000 1.016 412 I CA -0.350 61.006 61.300 0.094 0.000 1.151 412 I CB 1.572 39.599 38.000 0.046 0.000 1.293 412 I HN 0.353 nan 8.210 nan 0.000 0.458 413 T N 1.880 116.455 114.554 0.036 0.000 2.889 413 T HA 0.575 4.930 4.350 0.008 0.000 0.278 413 T C 1.293 175.994 174.700 0.002 0.000 0.995 413 T CA -0.098 62.015 62.100 0.022 0.000 0.966 413 T CB 1.761 70.648 68.868 0.032 0.000 1.237 413 T HN 0.477 nan 8.240 nan 0.000 0.591 414 A N 0.421 123.242 122.820 0.002 0.000 1.978 414 A HA -0.016 4.309 4.320 0.008 0.000 0.220 414 A C 2.376 179.954 177.584 -0.010 0.000 1.170 414 A CA 2.359 54.391 52.037 -0.007 0.000 0.636 414 A CB -1.914 17.086 19.000 0.001 0.000 0.810 414 A HN 0.924 nan 8.150 nan 0.000 0.448 415 T N -0.018 114.541 114.554 0.009 0.000 2.652 415 T HA -0.162 4.193 4.350 0.008 0.000 0.267 415 T C 1.819 176.521 174.700 0.002 0.000 1.039 415 T CA 1.970 64.084 62.100 0.024 0.000 1.153 415 T CB -0.273 68.623 68.868 0.047 0.000 0.863 415 T HN 0.615 nan 8.240 nan 0.000 0.428 416 E N 0.545 120.741 120.200 -0.007 0.000 2.107 416 E HA 0.052 4.407 4.350 0.008 0.000 0.191 416 E C 2.391 178.898 176.600 -0.156 0.000 0.982 416 E CA 0.651 57.022 56.400 -0.049 0.000 0.809 416 E CB -0.134 29.540 29.700 -0.044 0.000 0.756 416 E HN 0.298 nan 8.360 nan 0.000 0.459 417 R N -0.148 120.278 120.500 -0.123 0.000 2.152 417 R HA -0.032 4.313 4.340 0.008 0.000 0.232 417 R C 2.011 178.207 176.300 -0.172 0.000 1.117 417 R CA 1.166 57.180 56.100 -0.143 0.000 0.981 417 R CB -0.115 30.135 30.300 -0.084 0.000 0.870 417 R HN 0.166 nan 8.270 nan 0.000 0.451 418 A N 0.137 122.860 122.820 -0.161 0.000 1.943 418 A HA -0.078 4.247 4.320 0.008 0.000 0.213 418 A C 2.038 179.327 177.584 -0.492 0.000 1.181 418 A CA 1.213 53.119 52.037 -0.219 0.000 0.653 418 A CB -0.210 18.725 19.000 -0.108 0.000 0.833 418 A HN 0.380 nan 8.150 nan 0.000 0.451 419 S N 0.816 116.264 115.700 -0.420 0.000 2.481 419 S HA -0.092 4.383 4.470 0.008 0.000 0.231 419 S C 1.735 176.280 174.600 -0.091 0.000 0.996 419 S CA 0.953 58.875 58.200 -0.464 0.000 0.942 419 S CB -0.940 62.312 63.200 0.087 0.000 0.768 419 S HN 0.778 nan 8.310 nan 0.000 0.520 420 I N -1.325 119.107 120.570 -0.230 0.000 3.001 420 I HA 0.135 4.309 4.170 0.008 0.000 0.268 420 I C 1.614 177.682 176.117 -0.083 0.000 1.267 420 I CA 0.874 62.043 61.300 -0.217 0.000 1.472 420 I CB -0.305 37.415 38.000 -0.467 0.000 1.089 420 I HN 0.079 nan 8.210 nan 0.000 0.468 421 K N 0.072 120.370 120.400 -0.171 0.000 2.358 421 K HA 0.192 4.517 4.320 0.008 0.000 0.197 421 K C -0.083 176.545 176.600 0.046 0.000 1.025 421 K CA -0.029 56.202 56.287 -0.094 0.000 1.104 421 K CB -0.003 32.419 32.500 -0.130 0.000 0.855 421 K HN 0.482 nan 8.250 nan 0.000 0.531 422 H N 0.754 119.868 119.070 0.074 0.000 3.220 422 H HA 0.102 4.662 4.556 0.007 0.000 0.225 422 H C -0.368 174.998 175.328 0.064 0.000 1.869 422 H CA -0.446 55.641 56.048 0.064 0.000 1.428 422 H CB 0.210 30.015 29.762 0.071 0.000 1.792 422 H HN -0.078 nan 8.280 nan 0.000 0.595 423 S N 0.616 116.413 115.700 0.161 0.000 2.500 423 S HA 0.077 4.552 4.470 0.008 0.000 0.301 423 S C 0.642 175.281 174.600 0.066 0.000 1.092 423 S CA -0.975 57.287 58.200 0.103 0.000 1.030 423 S CB 1.183 64.439 63.200 0.094 0.000 1.031 423 S HN 0.450 nan 8.310 nan 0.000 0.483 424 D N 3.284 123.709 120.400 0.042 0.000 2.347 424 D HA 0.094 4.738 4.640 0.008 0.000 0.215 424 D C 1.154 177.463 176.300 0.015 0.000 0.976 424 D CA 0.621 54.634 54.000 0.022 0.000 0.884 424 D CB 0.360 41.166 40.800 0.010 0.000 0.915 424 D HN 0.609 nan 8.370 nan 0.000 0.526 425 I N -1.203 119.378 120.570 0.018 0.000 4.228 425 I HA 0.221 4.396 4.170 0.008 0.000 0.298 425 I C 0.238 176.362 176.117 0.011 0.000 1.206 425 I CA -0.003 61.301 61.300 0.007 0.000 1.322 425 I CB 0.589 38.586 38.000 -0.005 0.000 1.411 425 I HN -0.193 nan 8.210 nan 0.000 0.454 426 A N 0.258 123.092 122.820 0.024 0.000 2.282 426 A HA 0.348 4.673 4.320 0.008 0.000 0.324 426 A C 0.312 177.914 177.584 0.030 0.000 1.119 426 A CA -0.284 51.770 52.037 0.029 0.000 0.880 426 A CB 0.412 19.440 19.000 0.047 0.000 1.294 426 A HN 0.289 nan 8.150 nan 0.000 0.493 427 D N -0.626 119.786 120.400 0.021 0.000 2.117 427 D HA 0.022 4.667 4.640 0.008 0.000 0.198 427 D C 0.271 176.560 176.300 -0.018 0.000 0.982 427 D CA 1.525 55.521 54.000 -0.007 0.000 0.828 427 D CB -0.051 40.733 40.800 -0.026 0.000 0.967 427 D HN 0.379 nan 8.370 nan 0.000 0.464 428 L N -0.375 120.867 121.223 0.033 0.000 2.350 428 L HA 0.506 4.850 4.340 0.008 0.000 0.260 428 L C -0.697 176.299 176.870 0.210 0.000 1.015 428 L CA -0.911 53.976 54.840 0.078 0.000 0.821 428 L CB 3.235 45.314 42.059 0.033 0.000 1.370 428 L HN -0.311 nan 8.230 nan 0.000 0.416 429 V N 1.330 121.419 119.914 0.292 0.000 2.823 429 V HA 0.369 4.493 4.120 0.008 0.000 0.312 429 V C -0.007 176.325 176.094 0.395 0.000 1.072 429 V CA -0.474 62.007 62.300 0.302 0.000 0.937 429 V CB 2.041 34.006 31.823 0.237 0.000 1.013 429 V HN 0.967 nan 8.190 nan 0.000 0.430 430 N N 4.175 122.986 118.700 0.185 0.000 2.280 430 N HA 0.087 4.831 4.740 0.008 0.000 0.192 430 N C 0.046 175.615 175.510 0.099 0.000 1.109 430 N CA 0.173 53.154 53.050 -0.116 0.000 0.855 430 N CB 0.080 38.408 38.487 -0.264 0.000 0.974 430 N HN 0.808 nan 8.380 nan 0.000 0.482 431 H N -1.027 118.006 119.070 -0.061 0.000 3.038 431 H HA 0.248 4.809 4.556 0.008 0.000 0.362 431 H C -1.602 173.387 175.328 -0.564 0.000 1.167 431 H CA -0.332 55.501 56.048 -0.359 0.000 1.197 431 H CB 2.467 32.114 29.762 -0.193 0.000 1.840 431 H HN 0.016 nan 8.280 nan 0.000 0.540 432 T N 2.243 115.955 114.554 -1.403 0.000 2.885 432 T HA 0.204 4.559 4.350 0.008 0.000 0.285 432 T C 0.575 174.778 174.700 -0.829 0.000 1.019 432 T CA -0.644 60.889 62.100 -0.946 0.000 1.010 432 T CB 0.875 69.204 68.868 -0.898 0.000 1.022 432 T HN 0.672 nan 8.240 nan 0.000 0.466 433 N N 2.260 120.726 118.700 -0.389 0.000 2.422 433 N HA 0.121 4.866 4.740 0.008 0.000 0.181 433 N C 1.056 176.466 175.510 -0.166 0.000 1.080 433 N CA 0.101 53.020 53.050 -0.217 0.000 0.893 433 N CB 0.112 38.548 38.487 -0.085 0.000 0.973 433 N HN 0.754 nan 8.380 nan 0.000 0.456 434 G N 0.286 108.979 108.800 -0.178 0.000 2.653 434 G HA2 0.172 4.136 3.960 0.008 0.000 0.265 434 G HA3 0.172 4.136 3.960 0.008 0.000 0.265 434 G C 0.387 175.223 174.900 -0.106 0.000 1.237 434 G CA -0.261 44.776 45.100 -0.105 0.000 0.946 434 G HN -0.025 nan 8.290 nan 0.000 0.522 435 Q N -1.234 118.538 119.800 -0.048 0.000 2.189 435 Q HA 0.471 4.816 4.340 0.008 0.000 0.193 435 Q C 0.938 176.939 176.000 0.001 0.000 1.034 435 Q CA 0.248 56.037 55.803 -0.024 0.000 1.062 435 Q CB 0.567 29.304 28.738 -0.002 0.000 1.118 435 Q HN 1.405 nan 8.270 nan 0.000 0.569 436 G N 0.707 109.526 108.800 0.031 0.000 2.225 436 G HA2 -0.317 3.648 3.960 0.008 0.000 0.264 436 G HA3 -0.317 3.648 3.960 0.008 0.000 0.264 436 G C 0.674 175.628 174.900 0.089 0.000 1.060 436 G CA 0.757 45.901 45.100 0.072 0.000 0.833 436 G HN 0.525 nan 8.290 nan 0.000 0.498 437 K N -0.255 120.176 120.400 0.052 0.000 2.147 437 K HA 0.109 4.434 4.320 0.008 0.000 0.205 437 K C 2.955 179.625 176.600 0.118 0.000 1.049 437 K CA 1.351 57.663 56.287 0.042 0.000 0.936 437 K CB -0.137 32.359 32.500 -0.007 0.000 0.722 437 K HN 0.589 nan 8.250 nan 0.000 0.446 438 A N 1.461 124.361 122.820 0.133 0.000 1.930 438 A HA -0.114 4.210 4.320 0.008 0.000 0.217 438 A C 2.075 179.688 177.584 0.047 0.000 1.175 438 A CA 1.158 53.291 52.037 0.160 0.000 0.627 438 A CB -0.549 18.622 19.000 0.285 0.000 0.815 438 A HN 0.147 nan 8.150 nan 0.000 0.443 439 L N -2.299 119.003 121.223 0.132 0.000 2.093 439 L HA -0.100 4.245 4.340 0.008 0.000 0.208 439 L C 2.483 179.334 176.870 -0.032 0.000 1.085 439 L CA 1.436 56.316 54.840 0.067 0.000 0.755 439 L CB -0.736 41.430 42.059 0.179 0.000 0.904 439 L HN 0.438 nan 8.230 nan 0.000 0.435 440 F N 1.445 121.349 119.950 -0.076 0.000 2.095 440 F HA -0.235 4.296 4.527 0.008 0.000 0.298 440 F C 2.541 178.290 175.800 -0.085 0.000 1.104 440 F CA 1.411 59.368 58.000 -0.071 0.000 1.232 440 F CB -0.235 38.725 39.000 -0.065 0.000 0.987 440 F HN -0.009 nan 8.300 nan 0.000 0.475 441 A N 0.366 123.265 122.820 0.132 0.000 1.908 441 A HA -0.122 4.203 4.320 0.008 0.000 0.218 441 A C 2.399 179.827 177.584 -0.260 0.000 1.181 441 A CA 1.977 54.016 52.037 0.002 0.000 0.627 441 A CB -1.611 17.404 19.000 0.025 0.000 0.818 441 A HN 0.532 nan 8.150 nan 0.000 0.445 442 A N -0.923 121.597 122.820 -0.500 0.000 1.902 442 A HA -0.105 4.220 4.320 0.008 0.000 0.217 442 A C 2.488 179.790 177.584 -0.471 0.000 1.181 442 A CA 2.172 53.748 52.037 -0.768 0.000 0.623 442 A CB -1.011 17.189 19.000 -1.334 0.000 0.818 442 A HN 0.583 nan 8.150 nan 0.000 0.443 443 S N -1.646 113.843 115.700 -0.351 0.000 2.382 443 S HA -0.172 4.302 4.470 0.008 0.000 0.228 443 S C 1.746 176.208 174.600 -0.231 0.000 1.027 443 S CA 1.637 59.671 58.200 -0.276 0.000 0.991 443 S CB -0.524 62.496 63.200 -0.300 0.000 0.823 443 S HN 0.550 nan 8.310 nan 0.000 0.469 444 F N 1.658 121.376 119.950 -0.386 0.000 2.113 444 F HA -0.046 4.486 4.527 0.009 0.000 0.297 444 F C 2.122 177.945 175.800 0.038 0.000 1.103 444 F CA 1.584 59.455 58.000 -0.215 0.000 1.248 444 F CB -0.427 38.447 39.000 -0.210 0.000 0.999 444 F HN 0.056 nan 8.300 nan 0.000 0.475 445 V N 0.040 120.007 119.914 0.088 0.000 2.307 445 V HA -0.288 3.836 4.120 0.008 0.000 0.245 445 V C 2.479 178.582 176.094 0.015 0.000 1.045 445 V CA 2.296 64.624 62.300 0.047 0.000 1.024 445 V CB -1.341 30.365 31.823 -0.195 0.000 0.651 445 V HN 0.587 nan 8.190 nan 0.000 0.449 446 T N -2.328 112.077 114.554 -0.249 0.000 3.072 446 T HA -0.210 4.145 4.350 0.008 0.000 0.266 446 T C 1.676 176.330 174.700 -0.076 0.000 1.127 446 T CA 1.447 63.328 62.100 -0.365 0.000 1.107 446 T CB -0.602 67.989 68.868 -0.462 0.000 0.910 446 T HN 0.660 nan 8.240 nan 0.000 0.513 447 H N 0.577 119.556 119.070 -0.151 0.000 2.387 447 H HA 0.062 4.623 4.556 0.008 0.000 0.299 447 H C 1.105 176.286 175.328 -0.245 0.000 1.090 447 H CA 1.286 57.172 56.048 -0.270 0.000 1.332 447 H CB -0.531 28.927 29.762 -0.507 0.000 1.386 447 H HN 0.471 nan 8.280 nan 0.000 0.516 448 F N 0.015 119.928 119.950 -0.063 0.000 2.811 448 F HA 0.047 4.579 4.527 0.008 0.000 0.301 448 F C 2.298 178.166 175.800 0.113 0.000 1.151 448 F CA 0.682 58.702 58.000 0.033 0.000 1.412 448 F CB 0.092 39.163 39.000 0.120 0.000 1.113 448 F HN 0.276 nan 8.300 nan 0.000 0.579 449 S N -1.529 114.298 115.700 0.211 0.000 2.524 449 S HA 0.442 4.916 4.470 0.008 0.000 0.216 449 S C 1.650 176.266 174.600 0.026 0.000 0.987 449 S CA 0.241 58.533 58.200 0.153 0.000 0.909 449 S CB -0.325 63.056 63.200 0.303 0.000 0.781 449 S HN 0.502 nan 8.310 nan 0.000 0.521 450 G N 2.212 110.979 108.800 -0.056 0.000 2.536 450 G HA2 -0.300 3.664 3.960 0.008 0.000 0.280 450 G HA3 -0.300 3.664 3.960 0.008 0.000 0.280 450 G C 0.363 175.225 174.900 -0.063 0.000 1.152 450 G CA 0.428 45.467 45.100 -0.100 0.000 0.970 450 G HN 0.383 nan 8.290 nan 0.000 0.549 451 Q N 1.180 120.953 119.800 -0.044 0.000 2.319 451 Q HA 0.202 4.546 4.340 0.008 0.000 0.202 451 Q C 1.050 177.047 176.000 -0.006 0.000 0.896 451 Q CA 0.796 56.584 55.803 -0.026 0.000 0.942 451 Q CB 0.199 28.920 28.738 -0.028 0.000 1.083 451 Q HN 0.603 nan 8.270 nan 0.000 0.510 452 T N 3.874 118.427 114.554 -0.003 0.000 2.902 452 T HA 0.113 4.467 4.350 0.008 0.000 0.301 452 T C -2.435 172.285 174.700 0.035 0.000 1.012 452 T CA -0.846 61.257 62.100 0.005 0.000 1.151 452 T CB 0.490 69.350 68.868 -0.014 0.000 0.946 452 T HN -0.008 nan 8.240 nan 0.000 0.542 453 P HA 0.022 nan 4.420 nan 0.000 0.258 453 P C -0.627 176.715 177.300 0.070 0.000 1.172 453 P CA 0.540 63.669 63.100 0.049 0.000 0.762 453 P CB 0.064 31.789 31.700 0.043 0.000 0.764 454 H N 3.173 122.226 119.070 -0.028 0.000 2.782 454 H HA 0.555 5.115 4.556 0.007 0.000 0.347 454 H C -0.841 174.436 175.328 -0.085 0.000 1.038 454 H CA -0.890 55.133 56.048 -0.041 0.000 1.255 454 H CB 0.803 30.553 29.762 -0.020 0.000 1.623 454 H HN 0.231 nan 8.280 nan 0.000 0.525 455 I N 4.272 124.944 120.570 0.171 0.000 2.406 455 I HA 0.140 4.315 4.170 0.008 0.000 0.290 455 I C -0.667 175.348 176.117 -0.171 0.000 0.999 455 I CA -0.711 60.507 61.300 -0.136 0.000 1.124 455 I CB 1.502 39.253 38.000 -0.415 0.000 1.289 455 I HN 0.628 nan 8.210 nan 0.000 0.441 456 H N 6.507 125.383 119.070 -0.322 0.000 2.476 456 H HA 0.498 5.059 4.556 0.008 0.000 0.328 456 H C -1.687 173.459 175.328 -0.303 0.000 1.073 456 H CA -0.543 55.371 56.048 -0.223 0.000 1.229 456 H CB 0.787 30.468 29.762 -0.135 0.000 1.432 456 H HN 0.289 nan 8.280 nan 0.000 0.477 457 F N 3.807 123.470 119.950 -0.478 0.000 2.347 457 F HA 0.175 4.706 4.527 0.007 0.000 0.366 457 F C 0.129 175.709 175.800 -0.366 0.000 1.107 457 F CA -0.893 56.901 58.000 -0.343 0.000 1.058 457 F CB 1.009 39.868 39.000 -0.235 0.000 1.236 457 F HN 0.552 nan 8.300 nan 0.000 0.456 458 D N 5.133 125.476 120.400 -0.095 0.000 2.393 458 D HA 0.189 4.833 4.640 0.008 0.000 0.232 458 D C 0.540 176.919 176.300 0.131 0.000 1.192 458 D CA -0.015 54.017 54.000 0.053 0.000 0.882 458 D CB 0.578 41.513 40.800 0.225 0.000 1.038 458 D HN 0.595 nan 8.370 nan 0.000 0.499 459 I N 0.682 121.332 120.570 0.134 0.000 3.805 459 I HA 0.376 4.551 4.170 0.008 0.000 0.337 459 I C 1.448 177.578 176.117 0.023 0.000 1.539 459 I CA -0.673 60.679 61.300 0.087 0.000 1.176 459 I CB 0.665 38.766 38.000 0.169 0.000 1.248 459 I HN 0.154 nan 8.210 nan 0.000 0.437 460 A N 1.727 124.574 122.820 0.043 0.000 1.940 460 A HA -0.014 4.310 4.320 0.008 0.000 0.219 460 A C 2.201 179.771 177.584 -0.024 0.000 1.176 460 A CA 2.050 54.104 52.037 0.027 0.000 0.631 460 A CB -1.039 17.992 19.000 0.052 0.000 0.814 460 A HN 0.588 nan 8.150 nan 0.000 0.446 461 G N -0.371 108.395 108.800 -0.057 0.000 2.518 461 G HA2 0.004 3.968 3.960 0.008 0.000 0.213 461 G HA3 0.004 3.968 3.960 0.008 0.000 0.213 461 G C -0.292 174.489 174.900 -0.200 0.000 1.226 461 G CA 0.979 46.017 45.100 -0.103 0.000 0.822 461 G HN 0.524 nan 8.290 nan 0.000 0.546 462 P HA 0.152 nan 4.420 nan 0.000 0.241 462 P C 1.540 178.538 177.300 -0.503 0.000 1.191 462 P CA 1.154 63.865 63.100 -0.648 0.000 0.771 462 P CB 0.250 31.052 31.700 -1.496 0.000 0.929 463 A N 0.285 122.942 122.820 -0.271 0.000 2.067 463 A HA 0.009 4.334 4.320 0.008 0.000 0.219 463 A C 1.216 178.688 177.584 -0.186 0.000 1.158 463 A CA 1.489 53.455 52.037 -0.119 0.000 0.661 463 A CB -1.100 17.872 19.000 -0.046 0.000 0.801 463 A HN 0.393 nan 8.150 nan 0.000 0.452 464 T N -4.415 110.002 114.554 -0.229 0.000 2.906 464 T HA 0.576 4.931 4.350 0.008 0.000 0.295 464 T C -0.625 173.953 174.700 -0.203 0.000 1.061 464 T CA -0.174 61.744 62.100 -0.303 0.000 1.000 464 T CB 1.840 70.462 68.868 -0.410 0.000 1.103 464 T HN 0.082 nan 8.240 nan 0.000 0.486 465 T N 0.917 115.364 114.554 -0.180 0.000 2.876 465 T HA 0.455 4.810 4.350 0.008 0.000 0.289 465 T C 0.237 174.892 174.700 -0.075 0.000 1.014 465 T CA -0.737 61.298 62.100 -0.109 0.000 0.986 465 T CB 0.977 69.791 68.868 -0.089 0.000 1.021 465 T HN 0.776 nan 8.240 nan 0.000 0.458 466 N N 2.604 121.279 118.700 -0.042 0.000 2.235 466 N HA 0.181 4.926 4.740 0.008 0.000 0.209 466 N C -0.343 175.166 175.510 -0.002 0.000 1.122 466 N CA -0.344 52.699 53.050 -0.011 0.000 0.845 466 N CB 0.135 38.622 38.487 0.000 0.000 1.004 466 N HN 0.378 nan 8.380 nan 0.000 0.499 467 K N 0.367 120.759 120.400 -0.013 0.000 2.482 467 K HA 0.687 5.012 4.320 0.008 0.000 0.251 467 K C -1.206 175.389 176.600 -0.009 0.000 0.936 467 K CA -0.602 55.681 56.287 -0.005 0.000 0.791 467 K CB 2.010 34.504 32.500 -0.009 0.000 1.213 467 K HN 0.106 nan 8.250 nan 0.000 0.428 468 A N 2.375 125.202 122.820 0.011 0.000 2.407 468 A HA 0.584 4.908 4.320 0.008 0.000 0.248 468 A C -0.250 177.338 177.584 0.007 0.000 1.082 468 A CA 0.419 52.469 52.037 0.021 0.000 0.785 468 A CB 0.047 19.076 19.000 0.049 0.000 1.020 468 A HN 0.957 nan 8.150 nan 0.000 0.489 469 S N 0.163 115.855 115.700 -0.014 0.000 2.790 469 S HA 0.453 4.928 4.470 0.008 0.000 0.292 469 S C 0.468 175.064 174.600 -0.007 0.000 1.197 469 S CA 0.110 58.267 58.200 -0.071 0.000 0.851 469 S CB -0.173 62.823 63.200 -0.340 0.000 1.217 469 S HN 1.302 nan 8.310 nan 0.000 0.526 470 Y N 0.553 120.912 120.300 0.098 0.000 2.569 470 Y HA 0.295 4.850 4.550 0.010 0.000 0.293 470 Y C 1.269 177.198 175.900 0.049 0.000 1.144 470 Y CA 0.980 59.079 58.100 -0.001 0.000 1.321 470 Y CB -1.003 37.276 38.460 -0.303 0.000 0.982 470 Y HN 0.456 nan 8.280 nan 0.000 0.558 471 N N 0.576 119.210 118.700 -0.110 0.000 2.336 471 N HA 0.317 5.061 4.740 0.008 0.000 0.189 471 N C 0.637 176.174 175.510 0.046 0.000 1.113 471 N CA 0.929 53.985 53.050 0.010 0.000 0.858 471 N CB 0.852 39.288 38.487 -0.085 0.000 0.970 471 N HN 0.635 nan 8.380 nan 0.000 0.471 472 G N 0.255 109.094 108.800 0.064 0.000 2.331 472 G HA2 -0.078 3.887 3.960 0.008 0.000 0.402 472 G HA3 -0.078 3.887 3.960 0.008 0.000 0.402 472 G C -3.086 171.872 174.900 0.097 0.000 1.275 472 G CA -0.936 44.236 45.100 0.119 0.000 1.003 472 G HN -0.061 nan 8.290 nan 0.000 0.500 473 P HA 0.341 nan 4.420 nan 0.000 0.279 473 P C -0.193 177.154 177.300 0.078 0.000 1.282 473 P CA -0.364 62.804 63.100 0.113 0.000 0.788 473 P CB 0.573 32.361 31.700 0.146 0.000 1.139 474 K N -0.312 120.126 120.400 0.063 0.000 2.518 474 K HA 0.353 4.677 4.320 0.008 0.000 0.276 474 K C 0.946 177.560 176.600 0.024 0.000 0.974 474 K CA 1.325 57.632 56.287 0.033 0.000 0.986 474 K CB -0.600 31.930 32.500 0.050 0.000 0.901 474 K HN 0.905 nan 8.250 nan 0.000 0.497 475 G N 1.918 110.671 108.800 -0.079 0.000 2.337 475 G HA2 -0.139 3.826 3.960 0.008 0.000 0.197 475 G HA3 -0.139 3.826 3.960 0.008 0.000 0.197 475 G C -2.938 171.716 174.900 -0.411 0.000 1.238 475 G CA -1.061 43.892 45.100 -0.246 0.000 1.119 475 G HN 0.460 nan 8.290 nan 0.000 0.514 476 P HA 0.181 nan 4.420 nan 0.000 0.268 476 P C 0.883 178.053 177.300 -0.216 0.000 1.204 476 P CA 1.272 64.135 63.100 -0.395 0.000 0.768 476 P CB 0.969 32.498 31.700 -0.285 0.000 0.842 477 T N -1.704 112.762 114.554 -0.145 0.000 3.037 477 T HA 0.237 4.591 4.350 0.008 0.000 0.252 477 T C 1.317 175.999 174.700 -0.031 0.000 1.073 477 T CA 0.631 62.699 62.100 -0.053 0.000 1.091 477 T CB -0.775 68.119 68.868 0.044 0.000 0.935 477 T HN 0.635 nan 8.240 nan 0.000 0.488 478 G N 1.359 110.135 108.800 -0.040 0.000 2.176 478 G HA2 -0.241 3.724 3.960 0.008 0.000 0.252 478 G HA3 -0.241 3.724 3.960 0.008 0.000 0.252 478 G C -0.144 174.754 174.900 -0.004 0.000 1.024 478 G CA -0.150 44.923 45.100 -0.044 0.000 0.755 478 G HN 0.608 nan 8.290 nan 0.000 0.507 479 F N 0.147 120.041 119.950 -0.094 0.000 2.602 479 F HA 0.381 4.913 4.527 0.009 0.000 0.367 479 F C 1.709 177.447 175.800 -0.104 0.000 1.126 479 F CA 1.409 59.363 58.000 -0.077 0.000 1.321 479 F CB 0.374 39.343 39.000 -0.052 0.000 1.094 479 F HN 0.278 nan 8.300 nan 0.000 0.594 480 M N 2.487 121.766 119.600 -0.536 0.000 2.957 480 M HA -0.311 4.173 4.480 0.008 0.000 0.196 480 M C 1.331 177.434 176.300 -0.329 0.000 0.616 480 M CA 1.319 56.375 55.300 -0.406 0.000 0.750 480 M CB -2.108 30.369 32.600 -0.206 0.000 2.689 480 M HN 0.686 nan 8.290 nan 0.000 0.285 481 I N 0.576 120.984 120.570 -0.271 0.000 2.151 481 I HA -0.229 3.946 4.170 0.008 0.000 0.243 481 I C -0.547 175.479 176.117 -0.150 0.000 1.080 481 I CA 2.310 63.488 61.300 -0.204 0.000 1.339 481 I CB -1.427 36.483 38.000 -0.150 0.000 1.039 481 I HN 0.250 nan 8.210 nan 0.000 0.409 482 P HA -0.128 nan 4.420 nan 0.000 0.215 482 P C 1.675 178.914 177.300 -0.100 0.000 1.153 482 P CA 1.599 64.640 63.100 -0.099 0.000 0.853 482 P CB -0.130 31.518 31.700 -0.087 0.000 0.788 483 T N -0.172 114.285 114.554 -0.161 0.000 2.674 483 T HA -0.096 4.258 4.350 0.008 0.000 0.265 483 T C 1.715 176.401 174.700 -0.022 0.000 1.039 483 T CA 1.088 63.114 62.100 -0.124 0.000 1.150 483 T CB -0.699 68.040 68.868 -0.215 0.000 0.864 483 T HN -0.053 nan 8.240 nan 0.000 0.427 484 I N 1.128 121.672 120.570 -0.044 0.000 2.252 484 I HA -0.073 4.102 4.170 0.008 0.000 0.245 484 I C 2.577 178.795 176.117 0.168 0.000 1.102 484 I CA 0.875 62.227 61.300 0.086 0.000 1.385 484 I CB -1.524 36.488 38.000 0.020 0.000 1.064 484 I HN 0.109 nan 8.210 nan 0.000 0.414 485 V N 0.826 120.773 119.914 0.054 0.000 2.287 485 V HA -0.306 3.819 4.120 0.008 0.000 0.248 485 V C 2.662 178.792 176.094 0.060 0.000 1.053 485 V CA 1.978 64.305 62.300 0.045 0.000 1.027 485 V CB -0.737 31.083 31.823 -0.004 0.000 0.646 485 V HN 0.377 nan 8.190 nan 0.000 0.447 486 Q N -0.888 118.944 119.800 0.052 0.000 2.124 486 Q HA -0.261 4.084 4.340 0.008 0.000 0.202 486 Q C 1.848 177.903 176.000 0.092 0.000 0.977 486 Q CA 2.360 58.188 55.803 0.043 0.000 0.850 486 Q CB -0.555 28.187 28.738 0.007 0.000 0.901 486 Q HN 0.745 nan 8.270 nan 0.000 0.429 487 W N -0.123 121.164 121.300 -0.023 0.000 2.381 487 W HA -0.071 4.594 4.660 0.008 0.000 0.301 487 W C 1.358 177.886 176.519 0.014 0.000 1.205 487 W CA 1.291 58.637 57.345 0.002 0.000 1.285 487 W CB -0.175 29.298 29.460 0.022 0.000 1.133 487 W HN 0.188 nan 8.180 nan 0.000 0.521 488 L N 0.715 121.985 121.223 0.078 0.000 2.141 488 L HA -0.191 4.154 4.340 0.008 0.000 0.209 488 L C 2.360 179.136 176.870 -0.157 0.000 1.094 488 L CA 1.414 56.194 54.840 -0.101 0.000 0.763 488 L CB -0.744 41.365 42.059 0.084 0.000 0.908 488 L HN -0.091 nan 8.230 nan 0.000 0.437 489 K N -0.162 120.186 120.400 -0.088 0.000 2.360 489 K HA -0.160 4.165 4.320 0.008 0.000 0.201 489 K C 1.474 178.002 176.600 -0.120 0.000 1.046 489 K CA 0.926 57.168 56.287 -0.076 0.000 0.945 489 K CB 0.029 32.510 32.500 -0.033 0.000 0.750 489 K HN 0.435 nan 8.250 nan 0.000 0.464 490 Q N -0.011 119.667 119.800 -0.203 0.000 2.220 490 Q HA 0.064 4.408 4.340 0.008 0.000 0.205 490 Q C -0.050 175.780 176.000 -0.285 0.000 0.865 490 Q CA -0.098 55.578 55.803 -0.211 0.000 0.960 490 Q CB 0.713 29.338 28.738 -0.189 0.000 1.097 490 Q HN 0.147 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.603 119.800 -0.328 0.000 2.315 491 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 491 Q CA 0.000 55.614 55.803 -0.315 0.000 1.022 491 Q CB 0.000 28.492 28.738 -0.410 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481