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_B 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 0.000 174.579 174.600 -0.035 0.000 1.055 -2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 -2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 -1 N N 1.967 120.643 118.700 -0.039 0.000 2.524 -1 N HA 0.598 5.338 4.740 -0.000 0.000 0.283 -1 N C 1.046 176.504 175.510 -0.087 0.000 1.142 -1 N CA 0.167 53.193 53.050 -0.040 0.000 0.984 -1 N CB 1.178 39.662 38.487 -0.005 0.000 1.155 -1 N HN 0.671 nan 8.380 nan 0.000 0.467 0 A N 1.456 124.211 122.820 -0.109 0.000 1.930 0 A HA 0.089 4.408 4.320 -0.000 0.000 0.215 0 A C 0.420 177.862 177.584 -0.236 0.000 1.176 0 A CA 1.077 53.001 52.037 -0.189 0.000 0.632 0 A CB -0.042 18.852 19.000 -0.175 0.000 0.819 0 A HN 0.520 nan 8.150 nan 0.000 0.445 1 M N -0.543 118.934 119.600 -0.205 0.000 2.528 1 M HA 0.342 4.822 4.480 -0.000 0.000 0.321 1 M C -1.284 174.893 176.300 -0.205 0.000 1.153 1 M CA -0.670 54.446 55.300 -0.305 0.000 0.951 1 M CB 1.259 33.532 32.600 -0.544 0.000 1.705 1 M HN 0.185 nan 8.290 nan 0.000 0.451 2 N N 2.020 120.566 118.700 -0.257 0.000 2.558 2 N HA 0.417 5.157 4.740 -0.000 0.000 0.242 2 N C -1.890 173.523 175.510 -0.162 0.000 0.979 2 N CA -0.147 52.838 53.050 -0.110 0.000 0.931 2 N CB 0.306 38.754 38.487 -0.066 0.000 1.122 2 N HN 0.352 nan 8.380 nan 0.000 0.508 3 F N 2.420 122.377 119.950 0.011 0.000 2.424 3 F HA 0.366 4.893 4.527 -0.000 0.000 0.356 3 F C 0.819 176.641 175.800 0.036 0.000 1.110 3 F CA -0.243 57.761 58.000 0.006 0.000 1.161 3 F CB 0.929 39.897 39.000 -0.053 0.000 1.115 3 F HN 0.087 nan 8.300 nan 0.000 0.507 4 K N 3.815 124.319 120.400 0.174 0.000 2.324 4 K HA 0.559 4.879 4.320 -0.000 0.000 0.253 4 K C -1.551 175.137 176.600 0.147 0.000 0.932 4 K CA -1.070 55.301 56.287 0.140 0.000 0.799 4 K CB 2.520 35.078 32.500 0.096 0.000 1.154 4 K HN 0.353 nan 8.250 nan 0.000 0.425 5 L N 3.858 125.157 121.223 0.126 0.000 2.287 5 L HA 0.342 4.682 4.340 -0.000 0.000 0.287 5 L C -0.438 176.495 176.870 0.105 0.000 1.022 5 L CA 0.139 55.047 54.840 0.115 0.000 0.814 5 L CB 0.631 42.744 42.059 0.090 0.000 1.217 5 L HN 0.620 nan 8.230 nan 0.000 0.420 6 N N 2.974 121.743 118.700 0.114 0.000 2.688 6 N HA -0.241 4.499 4.740 -0.000 0.000 0.258 6 N C -0.642 174.926 175.510 0.096 0.000 1.016 6 N CA 0.634 53.743 53.050 0.099 0.000 0.747 6 N CB -0.895 37.635 38.487 0.072 0.000 0.895 6 N HN 0.653 nan 8.380 nan 0.000 0.543 7 N N 0.023 118.795 118.700 0.122 0.000 2.445 7 N HA 0.201 4.941 4.740 -0.000 0.000 0.264 7 N C 0.086 175.669 175.510 0.123 0.000 1.227 7 N CA 0.007 53.125 53.050 0.113 0.000 0.963 7 N CB 0.432 38.988 38.487 0.114 0.000 1.188 7 N HN 0.030 nan 8.380 nan 0.000 0.491 8 T N 1.116 115.731 114.554 0.102 0.000 2.800 8 T HA -0.059 4.291 4.350 -0.000 0.000 0.283 8 T C 0.741 175.530 174.700 0.148 0.000 0.999 8 T CA 0.002 62.162 62.100 0.100 0.000 1.176 8 T CB -0.227 68.689 68.868 0.081 0.000 0.973 8 T HN 0.251 nan 8.240 nan 0.000 0.519 9 L N 4.405 125.712 121.223 0.140 0.000 2.678 9 L HA 0.088 4.428 4.340 -0.000 0.000 0.276 9 L C 0.824 177.843 176.870 0.249 0.000 1.142 9 L CA 0.108 55.073 54.840 0.208 0.000 0.961 9 L CB 0.158 42.239 42.059 0.036 0.000 1.291 9 L HN 0.595 nan 8.230 nan 0.000 0.476 10 S N 3.408 119.303 115.700 0.326 0.000 2.523 10 S HA 0.107 4.576 4.470 -0.000 0.000 0.275 10 S C 0.792 175.531 174.600 0.232 0.000 1.281 10 S CA -0.675 57.652 58.200 0.212 0.000 1.050 10 S CB 0.592 63.872 63.200 0.133 0.000 0.937 10 S HN 0.693 nan 8.310 nan 0.000 0.492 11 N N 3.354 122.147 118.700 0.155 0.000 2.484 11 N HA 0.098 4.838 4.740 -0.000 0.000 0.245 11 N C 0.533 176.092 175.510 0.081 0.000 1.184 11 N CA 0.153 53.281 53.050 0.131 0.000 0.884 11 N CB -0.028 38.516 38.487 0.096 0.000 1.182 11 N HN 0.815 nan 8.380 nan 0.000 0.493 12 E N -0.643 119.603 120.200 0.076 0.000 2.639 12 E HA 0.183 4.533 4.350 -0.000 0.000 0.225 12 E C -0.490 176.116 176.600 0.009 0.000 0.921 12 E CA 0.065 56.483 56.400 0.031 0.000 1.184 12 E CB 0.713 30.427 29.700 0.023 0.000 1.160 12 E HN 0.252 nan 8.360 nan 0.000 0.547 13 I N 3.118 123.705 120.570 0.029 0.000 2.362 13 I HA 0.204 4.373 4.170 -0.000 0.000 0.289 13 I C -0.066 176.107 176.117 0.093 0.000 0.994 13 I CA -0.615 60.666 61.300 -0.033 0.000 1.158 13 I CB 1.337 39.156 38.000 -0.302 0.000 1.315 13 I HN -0.009 nan 8.210 nan 0.000 0.451 14 N N 3.043 121.763 118.700 0.032 0.000 2.433 14 N HA 0.128 4.868 4.740 -0.000 0.000 0.270 14 N C -0.707 174.909 175.510 0.177 0.000 1.354 14 N CA -0.395 52.624 53.050 -0.053 0.000 0.889 14 N CB 0.745 39.095 38.487 -0.228 0.000 1.285 14 N HN 0.360 nan 8.380 nan 0.000 0.503 15 T N 0.833 115.539 114.554 0.254 0.000 2.861 15 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 15 T C -1.115 173.729 174.700 0.240 0.000 1.003 15 T CA -0.563 61.669 62.100 0.220 0.000 0.977 15 T CB 2.138 71.071 68.868 0.109 0.000 0.996 15 T HN 0.158 nan 8.240 nan 0.000 0.448 16 L N 3.341 124.661 121.223 0.162 0.000 2.436 16 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 16 L C -1.659 175.214 176.870 0.006 0.000 0.974 16 L CA -0.638 54.217 54.840 0.025 0.000 0.826 16 L CB 1.411 43.338 42.059 -0.219 0.000 1.291 16 L HN 0.676 nan 8.230 nan 0.000 0.406 17 I N 6.086 126.681 120.570 0.041 0.000 2.389 17 I HA 0.510 4.679 4.170 -0.000 0.000 0.288 17 I C -0.747 175.424 176.117 0.090 0.000 0.999 17 I CA -0.349 60.999 61.300 0.081 0.000 1.129 17 I CB 1.540 39.638 38.000 0.162 0.000 1.288 17 I HN 0.445 nan 8.210 nan 0.000 0.444 18 I N 4.585 125.152 120.570 -0.005 0.000 2.582 18 I HA 0.473 4.642 4.170 -0.000 0.000 0.292 18 I C 0.394 176.337 176.117 -0.289 0.000 1.066 18 I CA -0.699 60.540 61.300 -0.103 0.000 1.053 18 I CB 2.217 40.090 38.000 -0.212 0.000 1.241 18 I HN 0.599 nan 8.210 nan 0.000 0.421 19 G N 6.356 114.716 108.800 -0.733 0.000 2.372 19 G HA2 0.583 4.542 3.960 -0.000 0.000 0.283 19 G HA3 0.583 4.542 3.960 -0.000 0.000 0.283 19 G C -0.540 174.019 174.900 -0.568 0.000 1.177 19 G CA -0.266 44.215 45.100 -1.031 0.000 0.842 19 G HN 0.339 nan 8.290 nan 0.000 0.503 20 I N 4.459 124.785 120.570 -0.406 0.000 2.382 20 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 20 I C -2.183 173.788 176.117 -0.242 0.000 1.002 20 I CA -2.819 58.308 61.300 -0.287 0.000 1.135 20 I CB 1.757 39.602 38.000 -0.257 0.000 1.288 20 I HN 0.304 nan 8.210 nan 0.000 0.448 21 P HA 0.284 nan 4.420 nan 0.000 0.281 21 P C 0.584 177.783 177.300 -0.168 0.000 1.281 21 P CA -0.384 62.620 63.100 -0.160 0.000 0.811 21 P CB 1.699 33.334 31.700 -0.108 0.000 1.154 22 E N -0.672 119.415 120.200 -0.188 0.000 2.110 22 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 22 E C 0.041 176.341 176.600 -0.499 0.000 0.988 22 E CA 1.046 57.247 56.400 -0.332 0.000 0.804 22 E CB 0.014 29.502 29.700 -0.354 0.000 0.745 22 E HN 0.456 nan 8.360 nan 0.000 0.458 23 H N -0.118 118.917 119.070 -0.059 0.000 2.708 23 H HA 0.154 4.710 4.556 -0.000 0.000 0.320 23 H C 0.594 175.898 175.328 -0.041 0.000 0.991 23 H CA -0.309 55.713 56.048 -0.043 0.000 1.243 23 H CB 1.631 31.375 29.762 -0.030 0.000 1.446 23 H HN 0.100 nan 8.280 nan 0.000 0.502 24 L N 2.305 123.553 121.223 0.042 0.000 2.201 24 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 24 L C 1.841 178.725 176.870 0.024 0.000 1.105 24 L CA 1.034 55.875 54.840 0.002 0.000 0.775 24 L CB -0.110 41.932 42.059 -0.028 0.000 0.913 24 L HN 0.555 nan 8.230 nan 0.000 0.440 25 N N -1.371 117.358 118.700 0.049 0.000 2.512 25 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 25 N C 1.562 177.101 175.510 0.048 0.000 1.073 25 N CA 0.659 53.730 53.050 0.036 0.000 0.911 25 N CB -0.311 38.190 38.487 0.025 0.000 0.964 25 N HN 0.277 nan 8.380 nan 0.000 0.447 26 Q N -0.075 119.774 119.800 0.082 0.000 2.378 26 Q HA 0.158 4.498 4.340 -0.000 0.000 0.205 26 Q C 0.332 176.389 176.000 0.094 0.000 0.954 26 Q CA 0.386 56.266 55.803 0.128 0.000 0.901 26 Q CB 0.240 29.096 28.738 0.197 0.000 0.981 26 Q HN 0.502 nan 8.270 nan 0.000 0.483 27 L N 0.926 122.178 121.223 0.047 0.000 2.375 27 L HA 0.230 4.570 4.340 -0.000 0.000 0.268 27 L C 0.590 177.465 176.870 0.007 0.000 1.058 27 L CA -0.581 54.270 54.840 0.018 0.000 0.803 27 L CB 1.022 43.077 42.059 -0.006 0.000 1.212 27 L HN 0.004 nan 8.230 nan 0.000 0.451 28 E N 1.622 121.823 120.200 0.001 0.000 2.384 28 E HA 0.032 4.382 4.350 -0.000 0.000 0.266 28 E C -0.381 176.222 176.600 0.005 0.000 1.012 28 E CA -0.468 55.933 56.400 0.002 0.000 0.901 28 E CB 0.621 30.322 29.700 0.002 0.000 0.967 28 E HN 0.319 nan 8.360 nan 0.000 0.435 29 R N 4.005 124.509 120.500 0.007 0.000 2.549 29 R HA -0.048 4.292 4.340 -0.000 0.000 0.336 29 R C -0.096 176.212 176.300 0.014 0.000 0.891 29 R CA 0.239 56.345 56.100 0.009 0.000 1.102 29 R CB -0.379 29.928 30.300 0.011 0.000 0.899 29 R HN 0.482 nan 8.270 nan 0.000 0.407 30 I N 2.713 123.289 120.570 0.011 0.000 2.598 30 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 30 I C 0.632 176.774 176.117 0.042 0.000 1.140 30 I CA 0.699 62.009 61.300 0.018 0.000 1.420 30 I CB 0.504 38.500 38.000 -0.008 0.000 1.387 30 I HN 0.592 nan 8.210 nan 0.000 0.553 31 S N 6.617 122.349 115.700 0.054 0.000 2.547 31 S HA 0.664 5.134 4.470 -0.000 0.000 0.281 31 S C -0.914 173.750 174.600 0.106 0.000 1.118 31 S CA -0.814 57.426 58.200 0.066 0.000 0.947 31 S CB 1.955 65.172 63.200 0.028 0.000 1.053 31 S HN 0.416 nan 8.310 nan 0.000 0.482 32 F N 3.994 123.904 119.950 -0.066 0.000 2.522 32 F HA 0.585 5.112 4.527 -0.000 0.000 0.324 32 F C 0.977 176.677 175.800 -0.167 0.000 1.077 32 F CA -0.334 57.586 58.000 -0.133 0.000 0.944 32 F CB 1.348 40.269 39.000 -0.130 0.000 1.175 32 F HN 0.938 nan 8.300 nan 0.000 0.468 33 N N 2.188 120.183 118.700 -1.176 0.000 3.267 33 N HA -0.310 4.430 4.740 -0.000 0.000 0.194 33 N C 0.058 175.102 175.510 -0.777 0.000 0.368 33 N CA 2.337 54.796 53.050 -0.985 0.000 2.017 33 N CB -1.069 36.928 38.487 -0.816 0.000 1.401 33 N HN 0.874 nan 8.380 nan 0.000 0.383 34 H N -0.720 118.218 119.070 -0.221 0.000 3.233 34 H HA 0.409 4.965 4.556 -0.000 0.000 0.252 34 H C -0.591 174.697 175.328 -0.067 0.000 1.175 34 H CA -0.112 55.867 56.048 -0.115 0.000 1.018 34 H CB 0.491 30.197 29.762 -0.093 0.000 2.006 34 H HN 0.193 nan 8.280 nan 0.000 0.714 35 I N 1.479 122.054 120.570 0.009 0.000 2.433 35 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 35 I C 0.382 176.529 176.117 0.050 0.000 1.001 35 I CA -0.597 60.723 61.300 0.034 0.000 1.119 35 I CB 1.979 39.998 38.000 0.032 0.000 1.289 35 I HN -0.029 nan 8.210 nan 0.000 0.438 36 D N 6.743 127.171 120.400 0.046 0.000 2.358 36 D HA 0.122 4.762 4.640 -0.000 0.000 0.258 36 D C 0.714 177.057 176.300 0.070 0.000 1.223 36 D CA 0.151 54.181 54.000 0.051 0.000 0.886 36 D CB 0.871 41.692 40.800 0.034 0.000 1.120 36 D HN 0.594 nan 8.370 nan 0.000 0.482 37 I N 0.707 121.338 120.570 0.101 0.000 3.941 37 I HA 0.080 4.250 4.170 -0.000 0.000 0.335 37 I C 1.328 177.516 176.117 0.120 0.000 1.402 37 I CA -0.531 60.864 61.300 0.158 0.000 1.112 37 I CB 0.288 38.465 38.000 0.295 0.000 1.043 37 I HN 0.047 nan 8.210 nan 0.000 0.395 38 T N 1.043 115.634 114.554 0.062 0.000 2.684 38 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 38 T C 1.738 176.454 174.700 0.026 0.000 1.036 38 T CA 1.766 63.883 62.100 0.028 0.000 1.148 38 T CB -0.163 68.714 68.868 0.014 0.000 0.863 38 T HN 0.418 nan 8.240 nan 0.000 0.436 39 E N 1.448 121.666 120.200 0.031 0.000 2.106 39 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 39 E C 2.717 179.337 176.600 0.033 0.000 0.984 39 E CA 1.405 57.816 56.400 0.018 0.000 0.806 39 E CB -0.381 29.325 29.700 0.010 0.000 0.750 39 E HN 0.669 nan 8.360 nan 0.000 0.458 40 S N 0.758 116.503 115.700 0.075 0.000 2.406 40 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 40 S C 2.212 176.900 174.600 0.148 0.000 1.020 40 S CA 0.527 58.799 58.200 0.120 0.000 0.965 40 S CB -0.496 62.803 63.200 0.164 0.000 0.798 40 S HN 0.140 nan 8.310 nan 0.000 0.488 41 L N 0.937 122.225 121.223 0.107 0.000 2.156 41 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 41 L C 2.936 179.786 176.870 -0.034 0.000 1.095 41 L CA 1.436 56.276 54.840 0.000 0.000 0.770 41 L CB -0.486 41.529 42.059 -0.075 0.000 0.914 41 L HN 0.323 nan 8.230 nan 0.000 0.439 42 E N 0.561 120.751 120.200 -0.018 0.000 2.106 42 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 42 E C 2.287 178.876 176.600 -0.019 0.000 0.984 42 E CA 1.239 57.620 56.400 -0.031 0.000 0.806 42 E CB 0.100 29.784 29.700 -0.028 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 0.007 4.347 4.340 -0.000 0.000 0.228 43 R C 2.438 178.752 176.300 0.024 0.000 1.110 43 R CA 1.162 57.270 56.100 0.013 0.000 0.973 43 R CB -0.261 30.048 30.300 0.015 0.000 0.869 43 R HN 0.255 nan 8.270 nan 0.000 0.440 44 L N 0.644 121.872 121.223 0.009 0.000 2.093 44 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 44 L C 2.576 179.388 176.870 -0.097 0.000 1.085 44 L CA 1.259 56.087 54.840 -0.019 0.000 0.755 44 L CB -0.327 41.729 42.059 -0.005 0.000 0.904 44 L HN 0.134 nan 8.230 nan 0.000 0.435 45 K N -0.470 119.857 120.400 -0.122 0.000 2.097 45 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 45 K C 2.187 178.645 176.600 -0.237 0.000 1.050 45 K CA 1.350 57.521 56.287 -0.193 0.000 0.938 45 K CB -0.042 32.358 32.500 -0.167 0.000 0.718 45 K HN 0.255 nan 8.250 nan 0.000 0.442 46 H N 0.324 119.244 119.070 -0.249 0.000 2.423 46 H HA 0.021 4.577 4.556 -0.000 0.000 0.297 46 H C 1.373 176.475 175.328 -0.378 0.000 1.075 46 H CA 1.596 57.468 56.048 -0.293 0.000 1.342 46 H CB 0.333 29.999 29.762 -0.160 0.000 1.395 46 H HN 0.265 nan 8.280 nan 0.000 0.530 47 Q N -0.693 118.986 119.800 -0.201 0.000 2.403 47 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 47 Q C -0.314 175.629 176.000 -0.095 0.000 0.932 47 Q CA 0.519 56.240 55.803 -0.136 0.000 0.945 47 Q CB 0.294 29.026 28.738 -0.009 0.000 1.045 47 Q HN 0.711 nan 8.270 nan 0.000 0.511 48 H N -2.659 116.354 119.070 -0.096 0.000 2.958 48 H HA -0.209 4.347 4.556 -0.000 0.000 0.274 48 H C 0.778 176.067 175.328 -0.065 0.000 1.184 48 H CA 0.782 56.773 56.048 -0.096 0.000 1.143 48 H CB -1.830 27.893 29.762 -0.064 0.000 1.297 48 H HN 0.300 nan 8.280 nan 0.000 0.356 49 I N 0.085 120.653 120.570 -0.005 0.000 2.406 49 I HA -0.043 4.127 4.170 -0.000 0.000 0.249 49 I C 1.442 177.519 176.117 -0.066 0.000 1.122 49 I CA 1.265 62.574 61.300 0.015 0.000 1.431 49 I CB 0.123 38.135 38.000 0.020 0.000 1.087 49 I HN 0.290 nan 8.210 nan 0.000 0.424 50 I N -2.279 118.120 120.570 -0.285 0.000 3.002 50 I HA 0.881 5.051 4.170 -0.000 0.000 0.310 50 I C -0.095 175.426 176.117 -0.994 0.000 1.087 50 I CA -0.748 60.125 61.300 -0.712 0.000 1.017 50 I CB 1.941 39.690 38.000 -0.417 0.000 1.226 50 I HN -0.113 nan 8.210 nan 0.000 0.443 51 G N 0.679 108.557 108.800 -1.537 0.000 2.721 51 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 51 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 51 G C -0.350 174.326 174.900 -0.373 0.000 1.383 51 G CA -0.010 44.612 45.100 -0.797 0.000 0.788 51 G HN 0.875 nan 8.290 nan 0.000 0.500 52 S N -1.365 114.243 115.700 -0.152 0.000 2.578 52 S HA 0.247 4.717 4.470 -0.000 0.000 0.228 52 S C 0.703 175.281 174.600 -0.037 0.000 1.022 52 S CA 0.004 58.138 58.200 -0.109 0.000 0.967 52 S CB 0.065 63.173 63.200 -0.154 0.000 0.914 52 S HN 0.531 nan 8.310 nan 0.000 0.515 53 K N 2.669 123.093 120.400 0.041 0.000 2.504 53 K HA 0.087 4.407 4.320 -0.000 0.000 0.278 53 K C -0.473 176.134 176.600 0.012 0.000 1.025 53 K CA -0.071 56.236 56.287 0.033 0.000 1.093 53 K CB 0.264 32.804 32.500 0.067 0.000 0.873 53 K HN 0.156 nan 8.250 nan 0.000 0.483 54 V N 4.659 124.559 119.914 -0.023 0.000 2.506 54 V HA -0.036 4.084 4.120 -0.000 0.000 0.296 54 V C 1.487 177.571 176.094 -0.016 0.000 1.004 54 V CA 1.455 63.725 62.300 -0.049 0.000 1.150 54 V CB -0.028 31.755 31.823 -0.067 0.000 0.911 54 V HN 1.170 nan 8.190 nan 0.000 0.476 55 G N 3.628 112.413 108.800 -0.025 0.000 2.162 55 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 55 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 55 G C 0.301 175.279 174.900 0.130 0.000 0.976 55 G CA 0.474 45.621 45.100 0.078 0.000 0.655 55 G HN 0.742 nan 8.290 nan 0.000 0.533 56 K N 0.672 121.074 120.400 0.003 0.000 2.234 56 K HA 0.533 4.853 4.320 -0.000 0.000 0.282 56 K C 0.435 176.904 176.600 -0.219 0.000 1.039 56 K CA -0.864 55.337 56.287 -0.143 0.000 0.928 56 K CB 0.254 32.648 32.500 -0.177 0.000 1.039 56 K HN 0.047 nan 8.250 nan 0.000 0.470 57 I N 5.395 125.745 120.570 -0.366 0.000 2.331 57 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 57 I C -0.596 175.198 176.117 -0.539 0.000 0.998 57 I CA -0.418 60.643 61.300 -0.398 0.000 1.267 57 I CB 0.313 37.990 38.000 -0.539 0.000 1.386 57 I HN 0.555 nan 8.210 nan 0.000 0.476 58 Y N 3.500 123.662 120.300 -0.231 0.000 2.409 58 Y HA 0.519 5.069 4.550 -0.000 0.000 0.343 58 Y C 0.685 176.483 175.900 -0.170 0.000 0.973 58 Y CA -0.797 57.201 58.100 -0.170 0.000 1.064 58 Y CB 2.129 40.515 38.460 -0.123 0.000 1.207 58 Y HN 0.569 nan 8.280 nan 0.000 0.452 59 T N -1.132 113.440 114.554 0.030 0.000 2.893 59 T HA 0.802 5.151 4.350 -0.000 0.000 0.291 59 T C -0.597 174.148 174.700 0.075 0.000 1.028 59 T CA -0.780 61.343 62.100 0.039 0.000 0.995 59 T CB 2.114 71.021 68.868 0.065 0.000 1.051 59 T HN 0.663 nan 8.240 nan 0.000 0.470 60 T N 0.055 114.657 114.554 0.079 0.000 2.840 60 T HA 0.638 4.987 4.350 -0.000 0.000 0.317 60 T C -1.035 173.750 174.700 0.142 0.000 1.401 60 T CA -0.269 61.892 62.100 0.102 0.000 1.028 60 T CB 1.197 70.122 68.868 0.096 0.000 1.317 60 T HN 1.231 nan 8.240 nan 0.000 0.495 61 A N 2.640 125.549 122.820 0.148 0.000 2.450 61 A HA 0.630 4.950 4.320 -0.000 0.000 0.255 61 A C -0.864 176.881 177.584 0.268 0.000 1.096 61 A CA -0.045 52.098 52.037 0.175 0.000 0.778 61 A CB -0.413 18.658 19.000 0.119 0.000 1.031 61 A HN 0.726 nan 8.150 nan 0.000 0.494 62 F N 2.146 122.155 119.950 0.099 0.000 2.539 62 F HA 0.375 4.902 4.527 -0.000 0.000 0.328 62 F C -1.126 174.764 175.800 0.151 0.000 1.148 62 F CA -1.147 56.911 58.000 0.096 0.000 0.940 62 F CB 1.791 40.830 39.000 0.065 0.000 1.194 62 F HN 0.523 nan 8.300 nan 0.000 0.438 63 D N 4.758 124.961 120.400 -0.327 0.000 2.313 63 D HA 0.343 4.982 4.640 -0.000 0.000 0.239 63 D C -0.928 175.128 176.300 -0.407 0.000 1.142 63 D CA 0.372 54.240 54.000 -0.220 0.000 0.847 63 D CB 1.996 42.715 40.800 -0.134 0.000 1.082 63 D HN 0.310 nan 8.370 nan 0.000 0.480 64 V N 4.528 124.384 119.914 -0.097 0.000 2.443 64 V HA 0.259 4.379 4.120 -0.000 0.000 0.293 64 V C 0.035 176.189 176.094 0.099 0.000 1.021 64 V CA -0.065 62.215 62.300 -0.032 0.000 0.848 64 V CB 0.472 32.339 31.823 0.074 0.000 0.998 64 V HN 0.766 nan 8.190 nan 0.000 0.424 65 Q N 3.432 123.255 119.800 0.038 0.000 1.555 65 Q HA -0.269 4.071 4.340 -0.000 0.000 0.344 65 Q C 0.123 176.155 176.000 0.053 0.000 0.887 65 Q CA 2.071 57.904 55.803 0.050 0.000 0.829 65 Q CB -0.938 27.843 28.738 0.073 0.000 3.625 65 Q HN 0.886 nan 8.270 nan 0.000 0.622 66 D N 0.120 120.563 120.400 0.071 0.000 2.346 66 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 66 D C 0.162 176.500 176.300 0.065 0.000 1.001 66 D CA 0.558 54.590 54.000 0.054 0.000 0.871 66 D CB 0.181 41.006 40.800 0.042 0.000 0.943 66 D HN 0.126 nan 8.370 nan 0.000 0.518 67 Q N 0.500 120.372 119.800 0.120 0.000 2.267 67 Q HA 0.295 4.634 4.340 -0.000 0.000 0.255 67 Q C -0.801 175.266 176.000 0.111 0.000 0.923 67 Q CA -0.062 55.789 55.803 0.080 0.000 0.925 67 Q CB 0.997 29.789 28.738 0.091 0.000 1.195 67 Q HN -0.111 nan 8.270 nan 0.000 0.417 68 T N 4.341 118.900 114.554 0.007 0.000 2.749 68 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 68 T C -0.944 173.757 174.700 0.001 0.000 0.936 68 T CA -0.012 62.124 62.100 0.060 0.000 1.060 68 T CB 0.082 68.972 68.868 0.036 0.000 0.904 68 T HN 0.354 nan 8.240 nan 0.000 0.500 69 Y N 1.350 121.731 120.300 0.135 0.000 2.457 69 Y HA 0.455 5.005 4.550 -0.000 0.000 0.333 69 Y C 0.816 176.807 175.900 0.152 0.000 1.119 69 Y CA -1.254 56.941 58.100 0.159 0.000 1.143 69 Y CB 1.252 39.831 38.460 0.199 0.000 1.230 69 Y HN 0.422 nan 8.280 nan 0.000 0.469 70 R N 3.168 123.827 120.500 0.265 0.000 2.220 70 R HA 0.323 4.662 4.340 -0.000 0.000 0.340 70 R C -1.467 174.943 176.300 0.183 0.000 1.076 70 R CA -0.632 55.584 56.100 0.194 0.000 0.920 70 R CB -0.001 30.385 30.300 0.143 0.000 1.062 70 R HN 0.605 nan 8.270 nan 0.000 0.469 71 L N 6.747 128.053 121.223 0.138 0.000 2.276 71 L HA 0.411 4.751 4.340 -0.000 0.000 0.286 71 L C -0.859 176.014 176.870 0.005 0.000 1.061 71 L CA -0.087 54.758 54.840 0.007 0.000 0.807 71 L CB 1.155 43.124 42.059 -0.150 0.000 1.177 71 L HN 0.585 nan 8.230 nan 0.000 0.429 72 I N 4.683 125.251 120.570 -0.004 0.000 2.355 72 I HA 0.321 4.490 4.170 -0.000 0.000 0.288 72 I C -0.148 175.940 176.117 -0.047 0.000 0.999 72 I CA -0.240 61.060 61.300 0.000 0.000 1.163 72 I CB 1.642 39.694 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 -0.062 0.000 2.797 73 T HA 0.452 4.802 4.350 -0.000 0.000 0.279 73 T C -0.841 173.839 174.700 -0.033 0.000 0.991 73 T CA -0.401 61.660 62.100 -0.066 0.000 0.979 73 T CB 1.963 70.790 68.868 -0.067 0.000 0.943 73 T HN 0.282 nan 8.240 nan 0.000 0.444 74 V N 3.637 123.503 119.914 -0.080 0.000 2.487 74 V HA 0.807 4.927 4.120 -0.000 0.000 0.298 74 V C 0.435 176.452 176.094 -0.129 0.000 1.028 74 V CA -0.418 61.835 62.300 -0.078 0.000 0.860 74 V CB 1.395 33.171 31.823 -0.079 0.000 0.991 74 V HN 0.974 nan 8.190 nan 0.000 0.427 75 G N 5.114 113.887 108.800 -0.045 0.000 2.441 75 G HA2 0.411 4.371 3.960 -0.000 0.000 0.243 75 G HA3 0.411 4.371 3.960 -0.000 0.000 0.243 75 G C 0.283 175.094 174.900 -0.148 0.000 1.281 75 G CA -0.311 44.745 45.100 -0.074 0.000 0.854 75 G HN 0.866 nan 8.290 nan 0.000 0.560 76 L N 1.763 122.879 121.223 -0.178 0.000 2.701 76 L HA 0.334 4.674 4.340 -0.000 0.000 0.238 76 L C 1.677 178.468 176.870 -0.132 0.000 1.106 76 L CA 0.381 55.109 54.840 -0.186 0.000 0.898 76 L CB -0.499 41.419 42.059 -0.235 0.000 1.188 76 L HN 0.968 nan 8.230 nan 0.000 0.508 77 G N 1.343 110.073 108.800 -0.116 0.000 2.598 77 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.244 77 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.244 77 G C -0.190 174.650 174.900 -0.100 0.000 1.302 77 G CA -0.283 44.758 45.100 -0.097 0.000 0.903 77 G HN 0.242 nan 8.290 nan 0.000 0.575 78 N N 0.838 119.488 118.700 -0.083 0.000 2.442 78 N HA 0.261 5.001 4.740 -0.000 0.000 0.265 78 N C 1.800 177.259 175.510 -0.085 0.000 1.138 78 N CA -0.001 53.005 53.050 -0.074 0.000 0.956 78 N CB 0.820 39.271 38.487 -0.059 0.000 1.067 78 N HN 0.473 nan 8.380 nan 0.000 0.474 79 L N 3.645 124.816 121.223 -0.086 0.000 2.275 79 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 79 L C 2.058 178.829 176.870 -0.165 0.000 1.119 79 L CA 0.944 55.746 54.840 -0.063 0.000 0.790 79 L CB -0.049 42.042 42.059 0.054 0.000 0.919 79 L HN 0.517 nan 8.230 nan 0.000 0.443 80 K N -0.291 119.893 120.400 -0.361 0.000 2.057 80 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 80 K C 1.255 177.758 176.600 -0.161 0.000 1.050 80 K CA 1.712 57.743 56.287 -0.427 0.000 0.935 80 K CB -0.200 32.040 32.500 -0.434 0.000 0.715 80 K HN 0.335 nan 8.250 nan 0.000 0.439 81 T N -0.768 113.720 114.554 -0.109 0.000 3.256 81 T HA 0.242 4.591 4.350 -0.000 0.000 0.249 81 T C -0.177 174.503 174.700 -0.034 0.000 0.975 81 T CA -0.643 61.424 62.100 -0.054 0.000 1.011 81 T CB -0.044 68.797 68.868 -0.046 0.000 1.127 81 T HN -0.027 nan 8.240 nan 0.000 0.543 82 R N 2.285 122.771 120.500 -0.023 0.000 2.215 82 R HA 0.440 4.780 4.340 -0.000 0.000 0.337 82 R C 0.293 176.604 176.300 0.018 0.000 1.010 82 R CA -0.244 55.848 56.100 -0.014 0.000 0.871 82 R CB 0.573 30.864 30.300 -0.015 0.000 1.134 82 R HN 0.575 nan 8.270 nan 0.000 0.477 83 S N 2.971 118.680 115.700 0.016 0.000 2.655 83 S HA -0.004 4.466 4.470 -0.000 0.000 0.265 83 S C 0.916 175.567 174.600 0.084 0.000 1.240 83 S CA -0.623 57.612 58.200 0.058 0.000 0.986 83 S CB 0.544 63.775 63.200 0.053 0.000 0.985 83 S HN 0.697 nan 8.310 nan 0.000 0.562 84 Y N 0.502 120.809 120.300 0.010 0.000 2.293 84 Y HA -0.102 4.447 4.550 -0.000 0.000 0.291 84 Y C 2.792 178.693 175.900 0.003 0.000 1.137 84 Y CA 2.082 60.195 58.100 0.021 0.000 1.202 84 Y CB -0.434 38.043 38.460 0.027 0.000 0.990 84 Y HN 0.877 nan 8.280 nan 0.000 0.537 85 Q N 0.049 119.847 119.800 -0.004 0.000 2.096 85 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 85 Q C 1.580 177.408 176.000 -0.286 0.000 0.982 85 Q CA 2.017 57.747 55.803 -0.121 0.000 0.850 85 Q CB -0.147 28.591 28.738 0.000 0.000 0.901 85 Q HN 0.480 nan 8.270 nan 0.000 0.422 86 D N 0.152 120.436 120.400 -0.192 0.000 2.123 86 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 86 D C 1.942 178.087 176.300 -0.259 0.000 0.992 86 D CA 1.437 55.306 54.000 -0.217 0.000 0.833 86 D CB -0.232 40.494 40.800 -0.124 0.000 0.954 86 D HN 0.386 nan 8.370 nan 0.000 0.455 87 M N 0.003 119.476 119.600 -0.212 0.000 2.117 87 M HA -0.125 4.354 4.480 -0.000 0.000 0.262 87 M C 2.331 178.540 176.300 -0.151 0.000 1.065 87 M CA 1.045 56.248 55.300 -0.161 0.000 1.114 87 M CB -0.206 32.362 32.600 -0.053 0.000 1.361 87 M HN -0.003 nan 8.290 nan 0.000 0.408 88 L N -0.272 120.764 121.223 -0.312 0.000 2.093 88 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 88 L C 2.573 179.239 176.870 -0.339 0.000 1.085 88 L CA 1.233 55.930 54.840 -0.238 0.000 0.755 88 L CB -0.635 41.270 42.059 -0.256 0.000 0.904 88 L HN 0.313 nan 8.230 nan 0.000 0.435 89 K N 0.705 120.686 120.400 -0.698 0.000 2.097 89 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 89 K C 2.086 178.405 176.600 -0.469 0.000 1.050 89 K CA 1.129 56.901 56.287 -0.857 0.000 0.938 89 K CB 0.014 32.005 32.500 -0.849 0.000 0.718 89 K HN 0.182 nan 8.250 nan 0.000 0.442 90 I N -0.493 119.876 120.570 -0.335 0.000 2.133 90 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 90 I C 1.952 177.912 176.117 -0.263 0.000 1.074 90 I CA 1.526 62.647 61.300 -0.298 0.000 1.342 90 I CB -0.310 37.450 38.000 -0.400 0.000 1.053 90 I HN 0.310 nan 8.210 nan 0.000 0.404 91 W N 0.673 121.895 121.300 -0.129 0.000 2.388 91 W HA -0.068 4.592 4.660 -0.000 0.000 0.294 91 W C 2.590 179.056 176.519 -0.089 0.000 1.212 91 W CA 0.845 58.065 57.345 -0.208 0.000 1.271 91 W CB -0.852 28.587 29.460 -0.034 0.000 1.126 91 W HN 0.126 nan 8.180 nan 0.000 0.535 92 G N -0.180 108.752 108.800 0.220 0.000 2.480 92 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 92 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 92 G C 0.953 176.011 174.900 0.264 0.000 1.200 92 G CA 1.442 46.692 45.100 0.250 0.000 0.782 92 G HN 0.392 nan 8.290 nan 0.000 0.554 93 H N -0.719 118.441 119.070 0.149 0.000 2.421 93 H HA -0.007 4.549 4.556 -0.000 0.000 0.298 93 H C 2.438 177.829 175.328 0.105 0.000 1.087 93 H CA 0.621 56.740 56.048 0.117 0.000 1.330 93 H CB 0.087 29.878 29.762 0.049 0.000 1.388 93 H HN 0.283 nan 8.280 nan 0.000 0.526 94 L N 0.209 121.514 121.223 0.136 0.000 1.976 94 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 94 L C 1.632 178.584 176.870 0.136 0.000 1.071 94 L CA 1.613 56.474 54.840 0.034 0.000 0.746 94 L CB -0.621 41.321 42.059 -0.194 0.000 0.890 94 L HN 0.078 nan 8.230 nan 0.000 0.432 95 F N -0.080 120.028 119.950 0.265 0.000 2.216 95 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 95 F C 2.618 178.526 175.800 0.179 0.000 1.085 95 F CA 1.201 59.323 58.000 0.202 0.000 1.326 95 F CB -0.983 38.124 39.000 0.178 0.000 1.027 95 F HN 0.258 nan 8.300 nan 0.000 0.497 96 Q N -1.387 118.638 119.800 0.375 0.000 2.079 96 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 96 Q C 2.084 178.236 176.000 0.252 0.000 0.974 96 Q CA 1.704 57.677 55.803 0.284 0.000 0.840 96 Q CB -0.502 28.407 28.738 0.284 0.000 0.898 96 Q HN 0.509 nan 8.270 nan 0.000 0.430 97 Y N 1.017 121.409 120.300 0.152 0.000 2.163 97 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 97 Y C 1.901 177.880 175.900 0.132 0.000 1.136 97 Y CA 1.111 59.277 58.100 0.110 0.000 1.147 97 Y CB -0.027 38.477 38.460 0.072 0.000 0.987 97 Y HN 0.047 nan 8.280 nan 0.000 0.509 98 I N 0.505 121.214 120.570 0.231 0.000 2.208 98 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 98 I C 2.203 178.400 176.117 0.134 0.000 1.097 98 I CA 1.555 62.959 61.300 0.172 0.000 1.363 98 I CB -1.199 36.965 38.000 0.272 0.000 1.051 98 I HN 0.241 nan 8.210 nan 0.000 0.413 99 K N 0.820 121.321 120.400 0.168 0.000 2.062 99 K HA -0.045 4.274 4.320 -0.000 0.000 0.205 99 K C 2.227 178.964 176.600 0.228 0.000 1.051 99 K CA 1.542 57.961 56.287 0.219 0.000 0.941 99 K CB -0.459 32.108 32.500 0.112 0.000 0.719 99 K HN 0.459 nan 8.250 nan 0.000 0.440 100 S N 1.004 116.757 115.700 0.090 0.000 2.447 100 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 100 S C 1.413 175.985 174.600 -0.047 0.000 1.006 100 S CA 0.771 58.990 58.200 0.032 0.000 0.957 100 S CB 0.019 63.219 63.200 0.001 0.000 0.773 100 S HN 0.155 nan 8.310 nan 0.000 0.507 101 E N 0.413 120.525 120.200 -0.146 0.000 2.479 101 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 101 E C -0.158 176.421 176.600 -0.036 0.000 1.049 101 E CA 0.067 56.356 56.400 -0.184 0.000 0.870 101 E CB -0.442 29.005 29.700 -0.421 0.000 0.944 101 E HN 0.801 nan 8.360 nan 0.000 0.492 102 H N -0.127 118.875 119.070 -0.113 0.000 2.713 102 H HA -0.180 4.376 4.556 -0.000 0.000 0.311 102 H C -0.551 174.633 175.328 -0.240 0.000 1.175 102 H CA 0.187 56.033 56.048 -0.337 0.000 1.143 102 H CB -1.890 27.595 29.762 -0.462 0.000 1.434 102 H HN 0.122 nan 8.280 nan 0.000 0.418 103 I N 0.858 121.404 120.570 -0.041 0.000 2.416 103 I HA 0.028 4.198 4.170 -0.000 0.000 0.288 103 I C 1.392 177.524 176.117 0.025 0.000 1.051 103 I CA 0.424 61.721 61.300 -0.005 0.000 1.375 103 I CB 1.135 39.164 38.000 0.048 0.000 1.407 103 I HN 0.453 nan 8.210 nan 0.000 0.516 104 E N 3.346 123.530 120.200 -0.027 0.000 2.372 104 E HA 0.108 4.458 4.350 -0.000 0.000 0.201 104 E C -0.515 176.078 176.600 -0.012 0.000 0.938 104 E CA 0.334 56.733 56.400 -0.001 0.000 0.944 104 E CB 0.661 30.335 29.700 -0.044 0.000 0.937 104 E HN 0.572 nan 8.360 nan 0.000 0.495 105 D N 0.431 120.813 120.400 -0.030 0.000 2.788 105 D HA 0.226 4.865 4.640 -0.000 0.000 0.247 105 D C -0.992 175.259 176.300 -0.082 0.000 1.236 105 D CA 0.027 53.987 54.000 -0.066 0.000 0.898 105 D CB 2.375 43.129 40.800 -0.076 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.038 115.527 114.554 -0.109 0.000 2.889 106 T HA 0.410 4.760 4.350 -0.000 0.000 0.315 106 T C -1.528 173.106 174.700 -0.111 0.000 1.291 106 T CA -0.477 61.570 62.100 -0.088 0.000 1.028 106 T CB 0.780 69.668 68.868 0.034 0.000 1.235 106 T HN 0.096 nan 8.240 nan 0.000 0.491 107 Y N 2.151 122.512 120.300 0.101 0.000 2.301 107 Y HA 0.694 5.244 4.550 -0.000 0.000 0.325 107 Y C 0.094 176.041 175.900 0.078 0.000 1.203 107 Y CA -1.081 57.077 58.100 0.097 0.000 1.255 107 Y CB 1.126 39.640 38.460 0.090 0.000 1.232 107 Y HN 0.421 nan 8.280 nan 0.000 0.501 108 L N 4.066 125.462 121.223 0.290 0.000 2.406 108 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 108 L C -1.643 175.375 176.870 0.246 0.000 0.982 108 L CA -0.917 54.066 54.840 0.238 0.000 0.843 108 L CB 1.022 43.209 42.059 0.215 0.000 1.225 108 L HN 0.458 nan 8.230 nan 0.000 0.412 109 L N 5.918 127.284 121.223 0.239 0.000 2.404 109 L HA 0.198 4.538 4.340 -0.000 0.000 0.277 109 L C 1.346 178.415 176.870 0.332 0.000 1.184 109 L CA 0.287 55.261 54.840 0.222 0.000 1.013 109 L CB 0.611 42.746 42.059 0.127 0.000 1.318 109 L HN 0.802 nan 8.230 nan 0.000 0.435 110 M N 0.642 120.420 119.600 0.295 0.000 2.279 110 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 110 M C 1.355 177.854 176.300 0.332 0.000 1.062 110 M CA 1.447 56.950 55.300 0.339 0.000 1.099 110 M CB -0.256 32.478 32.600 0.224 0.000 1.394 110 M HN 0.471 nan 8.290 nan 0.000 0.426 111 D N -0.704 119.826 120.400 0.216 0.000 2.263 111 D HA -0.093 4.546 4.640 -0.000 0.000 0.208 111 D C 2.015 178.384 176.300 0.116 0.000 0.971 111 D CA 1.525 55.612 54.000 0.144 0.000 0.867 111 D CB -0.323 40.532 40.800 0.093 0.000 0.929 111 D HN 0.572 nan 8.370 nan 0.000 0.492 112 S N -0.933 114.835 115.700 0.113 0.000 2.522 112 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 112 S C 1.578 176.061 174.600 -0.196 0.000 0.986 112 S CA 0.112 58.272 58.200 -0.066 0.000 0.929 112 S CB -0.395 62.702 63.200 -0.171 0.000 0.769 112 S HN 0.116 nan 8.310 nan 0.000 0.529 113 F N 1.264 121.214 119.950 0.000 0.000 2.656 113 F HA 0.505 5.032 4.527 -0.000 0.000 0.291 113 F C 0.684 176.503 175.800 0.032 0.000 1.122 113 F CA -0.464 57.522 58.000 -0.023 0.000 1.427 113 F CB 0.126 39.141 39.000 0.024 0.000 1.125 113 F HN 0.105 nan 8.300 nan 0.000 0.583 114 I N 0.510 121.208 120.570 0.213 0.000 2.331 114 I HA 0.275 4.444 4.170 -0.000 0.000 0.292 114 I C 0.216 176.380 176.117 0.078 0.000 0.998 114 I CA -0.428 60.958 61.300 0.142 0.000 1.267 114 I CB 1.135 39.210 38.000 0.126 0.000 1.386 114 I HN -0.073 nan 8.210 nan 0.000 0.476 115 S N 4.000 119.742 115.700 0.069 0.000 2.671 115 S HA 0.428 4.898 4.470 -0.000 0.000 0.299 115 S C 0.408 174.992 174.600 -0.026 0.000 1.116 115 S CA -0.988 57.238 58.200 0.044 0.000 0.912 115 S CB 1.767 65.051 63.200 0.140 0.000 1.130 115 S HN 0.734 nan 8.310 nan 0.000 0.501 116 K N -0.517 119.779 120.400 -0.173 0.000 2.555 116 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 116 K C 0.294 176.703 176.600 -0.318 0.000 1.032 116 K CA 0.953 57.067 56.287 -0.288 0.000 1.004 116 K CB -0.561 31.695 32.500 -0.407 0.000 0.804 116 K HN 0.639 nan 8.250 nan 0.000 0.496 117 Y N 1.817 122.121 120.300 0.007 0.000 2.497 117 Y HA 0.117 4.666 4.550 -0.000 0.000 0.265 117 Y C -0.123 175.784 175.900 0.012 0.000 1.111 117 Y CA -0.551 57.553 58.100 0.008 0.000 1.288 117 Y CB 0.242 38.706 38.460 0.007 0.000 1.082 117 Y HN 0.334 nan 8.280 nan 0.000 0.536 118 D N -1.994 118.485 120.400 0.133 0.000 2.566 118 D HA 0.281 4.921 4.640 -0.000 0.000 0.254 118 D C -1.021 175.306 176.300 0.046 0.000 1.090 118 D CA -1.130 52.925 54.000 0.092 0.000 1.034 118 D CB 0.727 41.590 40.800 0.105 0.000 1.434 118 D HN -0.097 nan 8.370 nan 0.000 0.509 119 Q N 0.002 119.821 119.800 0.031 0.000 2.288 119 Q HA 0.264 4.604 4.340 -0.000 0.000 0.254 119 Q C 0.440 176.420 176.000 -0.033 0.000 0.932 119 Q CA -0.704 55.091 55.803 -0.014 0.000 0.902 119 Q CB 1.409 30.128 28.738 -0.031 0.000 1.203 119 Q HN 0.609 nan 8.270 nan 0.000 0.415 120 L N 3.398 124.571 121.223 -0.083 0.000 2.017 120 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 120 L C 2.069 178.800 176.870 -0.232 0.000 1.073 120 L CA 2.662 57.433 54.840 -0.115 0.000 0.745 120 L CB -0.661 41.319 42.059 -0.131 0.000 0.894 120 L HN 0.892 nan 8.230 nan 0.000 0.432 121 S N -1.517 113.927 115.700 -0.427 0.000 2.399 121 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 121 S C 1.661 176.118 174.600 -0.240 0.000 1.022 121 S CA 1.231 59.021 58.200 -0.683 0.000 0.983 121 S CB -0.812 61.910 63.200 -0.795 0.000 0.803 121 S HN 0.537 nan 8.310 nan 0.000 0.480 122 D N 1.423 121.773 120.400 -0.083 0.000 2.149 122 D HA 0.024 4.664 4.640 -0.000 0.000 0.201 122 D C 2.096 178.497 176.300 0.167 0.000 0.972 122 D CA 0.842 54.894 54.000 0.088 0.000 0.835 122 D CB -0.467 40.409 40.800 0.126 0.000 0.966 122 D HN 0.368 nan 8.370 nan 0.000 0.476 123 V N 0.867 120.859 119.914 0.130 0.000 2.307 123 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 123 V C 2.518 178.700 176.094 0.147 0.000 1.045 123 V CA 1.097 63.547 62.300 0.251 0.000 1.024 123 V CB -0.419 31.565 31.823 0.269 0.000 0.651 123 V HN 0.187 nan 8.190 nan 0.000 0.449 124 L N -1.266 119.955 121.223 -0.003 0.000 2.217 124 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 124 L C 2.422 179.207 176.870 -0.141 0.000 1.107 124 L CA 1.166 55.931 54.840 -0.126 0.000 0.783 124 L CB -0.486 41.529 42.059 -0.073 0.000 0.919 124 L HN 0.347 nan 8.230 nan 0.000 0.442 125 M N 0.394 119.981 119.600 -0.021 0.000 2.067 125 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 125 M C 2.383 178.685 176.300 0.004 0.000 1.069 125 M CA 2.155 57.475 55.300 0.032 0.000 1.117 125 M CB -0.394 32.277 32.600 0.118 0.000 1.334 125 M HN 0.178 nan 8.290 nan 0.000 0.407 126 A N -0.991 121.862 122.820 0.055 0.000 1.908 126 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 126 A C 2.475 179.935 177.584 -0.206 0.000 1.181 126 A CA 1.894 53.944 52.037 0.021 0.000 0.627 126 A CB -1.777 17.291 19.000 0.115 0.000 0.818 126 A HN 0.752 nan 8.150 nan 0.000 0.445 127 C N -0.650 118.231 119.300 -0.698 0.000 2.413 127 C HA -0.021 4.439 4.460 -0.000 0.000 0.276 127 C C 2.951 177.673 174.990 -0.448 0.000 1.236 127 C CA 1.332 59.641 59.018 -1.183 0.000 1.735 127 C CB -1.573 25.228 27.740 -1.564 0.000 2.031 127 C HN 0.618 nan 8.230 nan 0.000 0.474 128 G N 0.211 108.778 108.800 -0.389 0.000 2.404 128 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 128 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 128 G C 1.522 176.332 174.900 -0.150 0.000 1.174 128 G CA 1.160 46.077 45.100 -0.306 0.000 0.780 128 G HN 0.592 nan 8.290 nan 0.000 0.537 129 I N 0.312 120.836 120.570 -0.076 0.000 2.142 129 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 129 I C 2.920 179.051 176.117 0.024 0.000 1.078 129 I CA 1.031 62.326 61.300 -0.007 0.000 1.343 129 I CB -0.194 37.832 38.000 0.043 0.000 1.046 129 I HN 0.102 nan 8.210 nan 0.000 0.405 130 Q N 0.509 120.359 119.800 0.083 0.000 2.291 130 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 130 Q C 2.402 178.500 176.000 0.162 0.000 0.970 130 Q CA 1.704 57.634 55.803 0.212 0.000 0.876 130 Q CB -0.504 28.469 28.738 0.392 0.000 0.935 130 Q HN 0.645 nan 8.270 nan 0.000 0.455 131 S N 0.007 115.627 115.700 -0.134 0.000 2.442 131 S HA -0.098 4.372 4.470 -0.000 0.000 0.236 131 S C 1.494 175.958 174.600 -0.226 0.000 1.007 131 S CA 0.870 58.727 58.200 -0.572 0.000 0.965 131 S CB 0.143 62.971 63.200 -0.621 0.000 0.773 131 S HN 0.231 nan 8.310 nan 0.000 0.504 132 E N 0.813 120.968 120.200 -0.075 0.000 2.306 132 E HA 0.186 4.536 4.350 -0.000 0.000 0.201 132 E C 2.170 178.810 176.600 0.066 0.000 0.874 132 E CA 0.150 56.545 56.400 -0.007 0.000 0.972 132 E CB -0.292 29.405 29.700 -0.005 0.000 0.957 132 E HN 0.549 nan 8.360 nan 0.000 0.492 133 R N 1.092 121.631 120.500 0.065 0.000 2.073 133 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 133 R C 2.114 178.499 176.300 0.142 0.000 1.120 133 R CA 1.345 57.492 56.100 0.079 0.000 0.967 133 R CB -0.071 30.261 30.300 0.054 0.000 0.862 133 R HN 0.081 nan 8.270 nan 0.000 0.436 134 A N -0.114 122.810 122.820 0.173 0.000 2.014 134 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 134 A C 1.838 179.547 177.584 0.209 0.000 1.163 134 A CA 1.579 53.744 52.037 0.213 0.000 0.652 134 A CB -0.377 18.794 19.000 0.285 0.000 0.808 134 A HN 0.570 nan 8.150 nan 0.000 0.449 135 T N -4.240 110.421 114.554 0.178 0.000 3.122 135 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 135 T C 0.317 175.093 174.700 0.126 0.000 1.067 135 T CA -0.403 61.776 62.100 0.132 0.000 0.966 135 T CB -0.645 68.258 68.868 0.058 0.000 1.002 135 T HN 0.297 nan 8.240 nan 0.000 0.542 136 Y N 3.743 124.075 120.300 0.054 0.000 2.610 136 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 136 Y C 0.219 176.171 175.900 0.087 0.000 1.201 136 Y CA -0.620 57.517 58.100 0.062 0.000 1.465 136 Y CB 0.443 38.944 38.460 0.067 0.000 1.283 136 Y HN 0.504 nan 8.280 nan 0.000 0.563 137 E N 5.477 125.306 120.200 -0.619 0.000 2.343 137 E HA 0.288 4.638 4.350 -0.000 0.000 0.278 137 E C -2.124 174.167 176.600 -0.514 0.000 0.910 137 E CA -0.886 55.238 56.400 -0.460 0.000 0.757 137 E CB 1.441 31.041 29.700 -0.166 0.000 1.218 137 E HN 0.562 nan 8.360 nan 0.000 0.435 138 F N 3.731 123.469 119.950 -0.353 0.000 2.319 138 F HA 0.261 4.787 4.527 -0.000 0.000 0.356 138 F C -0.422 175.424 175.800 0.078 0.000 1.100 138 F CA -0.714 57.258 58.000 -0.047 0.000 1.220 138 F CB 0.748 39.790 39.000 0.070 0.000 1.506 138 F HN 0.523 nan 8.300 nan 0.000 0.512 139 D N 0.309 120.598 120.400 -0.185 0.000 2.501 139 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 139 D C 0.929 177.042 176.300 -0.311 0.000 1.198 139 D CA 0.019 53.913 54.000 -0.176 0.000 0.830 139 D CB -0.727 39.976 40.800 -0.162 0.000 1.014 139 D HN 0.465 nan 8.370 nan 0.000 0.496 140 H N -0.522 118.224 119.070 -0.539 0.000 2.491 140 H HA 0.016 4.572 4.556 -0.000 0.000 0.290 140 H C 0.375 175.364 175.328 -0.566 0.000 1.050 140 H CA 1.206 56.890 56.048 -0.606 0.000 1.309 140 H CB -0.115 29.118 29.762 -0.881 0.000 1.392 140 H HN 0.239 nan 8.280 nan 0.000 0.554 141 Y N 0.140 120.392 120.300 -0.079 0.000 2.507 141 Y HA 0.190 4.740 4.550 -0.000 0.000 0.254 141 Y C 0.355 176.246 175.900 -0.015 0.000 1.171 141 Y CA -0.370 57.721 58.100 -0.014 0.000 1.238 141 Y CB 0.552 39.041 38.460 0.050 0.000 1.148 141 Y HN -0.127 nan 8.280 nan 0.000 0.525 142 K N 0.117 120.545 120.400 0.047 0.000 2.205 142 K HA 0.236 4.555 4.320 -0.000 0.000 0.279 142 K C 0.801 177.389 176.600 -0.020 0.000 1.027 142 K CA -0.023 56.276 56.287 0.020 0.000 0.932 142 K CB 1.872 34.370 32.500 -0.003 0.000 1.032 142 K HN 0.026 nan 8.250 nan 0.000 0.466 143 S N 0.806 116.503 115.700 -0.005 0.000 2.406 143 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 143 S C 1.198 175.780 174.600 -0.031 0.000 1.020 143 S CA 0.984 59.173 58.200 -0.019 0.000 0.965 143 S CB 0.065 63.262 63.200 -0.006 0.000 0.798 143 S HN 0.714 nan 8.310 nan 0.000 0.488 144 S N 2.311 117.996 115.700 -0.025 0.000 2.704 144 S HA 0.232 4.702 4.470 -0.000 0.000 0.241 144 S C -0.145 174.431 174.600 -0.040 0.000 1.264 144 S CA -0.879 57.303 58.200 -0.029 0.000 1.236 144 S CB -0.683 62.505 63.200 -0.019 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 0.298 4.617 4.320 -0.000 0.000 0.286 145 K C 0.006 176.567 176.600 -0.067 0.000 1.053 145 K CA -0.804 55.433 56.287 -0.083 0.000 0.940 145 K CB 0.707 33.120 32.500 -0.144 0.000 1.019 145 K HN 0.417 nan 8.250 nan 0.000 0.475 146 K N 1.726 122.100 120.400 -0.043 0.000 2.237 146 K HA 0.299 4.618 4.320 -0.000 0.000 0.270 146 K C -0.281 176.322 176.600 0.004 0.000 1.015 146 K CA -0.674 55.607 56.287 -0.009 0.000 0.949 146 K CB 0.900 33.417 32.500 0.028 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.697 126.536 122.820 0.031 0.000 2.488 147 A HA 0.216 4.536 4.320 -0.000 0.000 0.249 147 A C -1.791 175.870 177.584 0.128 0.000 1.083 147 A CA -1.231 50.833 52.037 0.045 0.000 0.768 147 A CB -0.646 18.381 19.000 0.044 0.000 1.017 147 A HN 0.703 nan 8.150 nan 0.000 0.496 148 P HA 0.397 nan 4.420 nan 0.000 0.271 148 P C -0.924 176.439 177.300 0.106 0.000 1.216 148 P CA 0.246 63.361 63.100 0.025 0.000 0.771 148 P CB 0.328 31.986 31.700 -0.069 0.000 0.864 149 F N 0.088 119.998 119.950 -0.067 0.000 2.577 149 F HA 0.655 5.182 4.527 -0.000 0.000 0.318 149 F C -0.529 175.201 175.800 -0.118 0.000 1.065 149 F CA -1.419 56.521 58.000 -0.100 0.000 0.929 149 F CB 1.576 40.470 39.000 -0.177 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.922 122.314 120.400 -0.014 0.000 2.183 150 K HA 0.380 4.700 4.320 -0.000 0.000 0.274 150 K C -0.891 175.693 176.600 -0.027 0.000 1.009 150 K CA -0.500 55.727 56.287 -0.100 0.000 0.888 150 K CB 1.794 34.262 32.500 -0.054 0.000 1.078 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 T N 3.180 117.663 114.554 -0.118 0.000 2.743 151 T HA 0.214 4.564 4.350 -0.000 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 0.238 69.068 68.868 -0.063 0.000 0.926 151 T HN 0.245 nan 8.240 nan 0.000 0.459 152 N N 4.118 122.770 118.700 -0.079 0.000 2.401 152 N HA 0.210 4.950 4.740 -0.000 0.000 0.255 152 N C -0.669 174.775 175.510 -0.111 0.000 1.110 152 N CA -0.178 52.816 53.050 -0.094 0.000 0.949 152 N CB 0.885 39.339 38.487 -0.055 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.799 123.915 121.223 -0.178 0.000 2.259 153 L HA 0.263 4.603 4.340 -0.000 0.000 0.288 153 L C 0.434 177.289 176.870 -0.025 0.000 1.051 153 L CA -0.440 54.312 54.840 -0.146 0.000 0.824 153 L CB 0.501 42.343 42.059 -0.361 0.000 1.206 153 L HN 0.245 nan 8.230 nan 0.000 0.429 154 N N 5.970 124.698 118.700 0.048 0.000 2.482 154 N HA 0.258 4.998 4.740 -0.000 0.000 0.242 154 N C -0.583 175.076 175.510 0.248 0.000 1.100 154 N CA -0.277 52.867 53.050 0.157 0.000 0.946 154 N CB 1.062 39.663 38.487 0.190 0.000 1.227 154 N HN 0.436 nan 8.380 nan 0.000 0.508 155 L N 3.293 124.641 121.223 0.208 0.000 2.367 155 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 155 L C 0.419 177.408 176.870 0.198 0.000 1.129 155 L CA 0.001 54.968 54.840 0.212 0.000 0.839 155 L CB 0.461 42.640 42.059 0.199 0.000 1.133 155 L HN 0.283 nan 8.230 nan 0.000 0.453 156 I N 2.859 123.546 120.570 0.195 0.000 2.382 156 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 156 I C -0.080 176.113 176.117 0.126 0.000 1.002 156 I CA 0.079 61.467 61.300 0.146 0.000 1.135 156 I CB 1.813 39.897 38.000 0.141 0.000 1.288 156 I HN 0.538 nan 8.210 nan 0.000 0.448 157 S N 3.896 119.654 115.700 0.096 0.000 2.547 157 S HA 0.294 4.763 4.470 -0.000 0.000 0.281 157 S C 0.445 175.079 174.600 0.057 0.000 1.118 157 S CA -0.536 57.716 58.200 0.085 0.000 0.947 157 S CB 1.945 65.201 63.200 0.093 0.000 1.053 157 S HN 0.746 nan 8.310 nan 0.000 0.482 158 E N 1.718 121.946 120.200 0.048 0.000 2.216 158 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 158 E C 0.022 176.642 176.600 0.034 0.000 0.988 158 E CA 0.646 57.065 56.400 0.032 0.000 0.834 158 E CB 0.274 29.990 29.700 0.026 0.000 0.772 158 E HN 0.593 nan 8.360 nan 0.000 0.479 159 S N 0.534 116.258 115.700 0.040 0.000 2.440 159 S HA 0.371 4.841 4.470 -0.000 0.000 0.142 159 S C -0.874 173.752 174.600 0.044 0.000 1.578 159 S CA -0.916 57.306 58.200 0.037 0.000 1.260 159 S CB 0.749 63.966 63.200 0.029 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.398 123.651 121.223 0.050 0.000 2.513 160 L HA 0.600 4.940 4.340 -0.000 0.000 0.261 160 L C -1.214 175.689 176.870 0.054 0.000 0.945 160 L CA -0.592 54.281 54.840 0.056 0.000 0.848 160 L CB 2.009 44.107 42.059 0.065 0.000 1.334 160 L HN 0.535 nan 8.230 nan 0.000 0.407 161 I N 1.656 122.258 120.570 0.054 0.000 4.578 161 I HA 0.216 4.386 4.170 -0.000 0.000 0.312 161 I C 0.236 176.380 176.117 0.045 0.000 1.224 161 I CA 0.013 61.341 61.300 0.048 0.000 1.318 161 I CB 0.364 38.389 38.000 0.042 0.000 1.388 161 I HN 0.494 nan 8.210 nan 0.000 0.461 162 E N 1.660 121.895 120.200 0.059 0.000 2.257 162 E HA 0.228 4.578 4.350 -0.000 0.000 0.278 162 E C 0.477 177.097 176.600 0.034 0.000 1.049 162 E CA 0.507 56.939 56.400 0.053 0.000 0.876 162 E CB 0.644 30.406 29.700 0.102 0.000 1.035 162 E HN 0.202 nan 8.360 nan 0.000 0.419 163 L N 3.778 124.982 121.223 -0.032 0.000 2.693 163 L HA 0.118 4.458 4.340 -0.000 0.000 0.235 163 L C 0.595 177.318 176.870 -0.244 0.000 1.127 163 L CA -0.040 54.711 54.840 -0.148 0.000 0.914 163 L CB 0.333 42.287 42.059 -0.175 0.000 1.193 163 L HN 0.513 nan 8.230 nan 0.000 0.502 164 D N 0.153 120.456 120.400 -0.161 0.000 2.219 164 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 164 D C 1.849 177.984 176.300 -0.275 0.000 0.970 164 D CA 1.373 55.247 54.000 -0.210 0.000 0.851 164 D CB 0.066 40.692 40.800 -0.289 0.000 0.943 164 D HN 0.227 nan 8.370 nan 0.000 0.488 165 F N 0.629 120.502 119.950 -0.129 0.000 2.293 165 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 165 F C 2.298 177.975 175.800 -0.206 0.000 1.086 165 F CA 0.394 58.317 58.000 -0.128 0.000 1.375 165 F CB -0.293 38.647 39.000 -0.099 0.000 1.045 165 F HN -0.052 nan 8.300 nan 0.000 0.516 166 I N -1.103 119.353 120.570 -0.190 0.000 2.277 166 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 166 I C 2.362 178.261 176.117 -0.363 0.000 1.094 166 I CA 0.900 61.936 61.300 -0.440 0.000 1.393 166 I CB -0.573 36.927 38.000 -0.833 0.000 1.078 166 I HN 0.094 nan 8.210 nan 0.000 0.417 167 H N 0.544 119.467 119.070 -0.244 0.000 2.456 167 H HA -0.175 4.381 4.556 -0.000 0.000 0.296 167 H C 2.011 177.261 175.328 -0.131 0.000 1.079 167 H CA 1.329 57.271 56.048 -0.176 0.000 1.322 167 H CB -0.240 29.441 29.762 -0.136 0.000 1.388 167 H HN 0.464 nan 8.280 nan 0.000 0.538 168 E N 0.169 120.361 120.200 -0.013 0.000 2.072 168 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 168 E C 2.463 179.052 176.600 -0.019 0.000 0.985 168 E CA 0.803 57.190 56.400 -0.023 0.000 0.801 168 E CB -0.111 29.570 29.700 -0.032 0.000 0.750 168 E HN 0.460 nan 8.360 nan 0.000 0.452 169 G N 1.059 109.834 108.800 -0.042 0.000 2.408 169 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 169 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 169 G C 1.566 176.435 174.900 -0.052 0.000 1.150 169 G CA 0.684 45.756 45.100 -0.046 0.000 0.776 169 G HN 0.223 nan 8.290 nan 0.000 0.542 170 I N 1.876 122.405 120.570 -0.069 0.000 2.163 170 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 170 I C 3.180 179.287 176.117 -0.018 0.000 1.085 170 I CA 1.653 62.929 61.300 -0.040 0.000 1.347 170 I CB -0.212 37.784 38.000 -0.007 0.000 1.044 170 I HN 0.331 nan 8.210 nan 0.000 0.408 171 S N 0.819 116.511 115.700 -0.013 0.000 2.402 171 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 171 S C 1.959 176.553 174.600 -0.010 0.000 1.021 171 S CA 0.805 58.998 58.200 -0.011 0.000 0.974 171 S CB -0.735 62.456 63.200 -0.014 0.000 0.800 171 S HN 0.406 nan 8.310 nan 0.000 0.484 172 I N 2.222 122.785 120.570 -0.013 0.000 2.202 172 I HA -0.022 4.148 4.170 -0.000 0.000 0.242 172 I C 2.944 179.051 176.117 -0.016 0.000 1.091 172 I CA 1.123 62.415 61.300 -0.013 0.000 1.368 172 I CB -1.027 36.970 38.000 -0.006 0.000 1.058 172 I HN 0.470 nan 8.210 nan 0.000 0.410 173 G N -0.048 108.744 108.800 -0.014 0.000 2.440 173 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 173 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 173 G C 1.580 176.469 174.900 -0.018 0.000 1.154 173 G CA 0.449 45.541 45.100 -0.014 0.000 0.767 173 G HN 0.399 nan 8.290 nan 0.000 0.552 174 Q N 0.237 120.032 119.800 -0.009 0.000 2.224 174 Q HA -0.022 4.317 4.340 -0.000 0.000 0.203 174 Q C 2.925 178.918 176.000 -0.011 0.000 0.970 174 Q CA 1.158 56.960 55.803 -0.001 0.000 0.865 174 Q CB -0.001 28.741 28.738 0.007 0.000 0.922 174 Q HN 0.458 nan 8.270 nan 0.000 0.445 175 S N 0.670 116.362 115.700 -0.013 0.000 2.387 175 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 175 S C 1.888 176.464 174.600 -0.040 0.000 1.026 175 S CA 0.732 58.924 58.200 -0.014 0.000 0.972 175 S CB -0.057 63.140 63.200 -0.005 0.000 0.814 175 S HN 0.296 nan 8.310 nan 0.000 0.477 176 I N 2.188 122.722 120.570 -0.060 0.000 2.252 176 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 176 I C 1.902 177.920 176.117 -0.165 0.000 1.102 176 I CA 0.866 62.107 61.300 -0.098 0.000 1.385 176 I CB -0.403 37.541 38.000 -0.093 0.000 1.064 176 I HN 0.203 nan 8.210 nan 0.000 0.414 177 N N 0.727 119.326 118.700 -0.168 0.000 2.244 177 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 177 N C 1.742 177.177 175.510 -0.125 0.000 1.016 177 N CA 0.937 53.840 53.050 -0.245 0.000 0.866 177 N CB -0.376 38.098 38.487 -0.022 0.000 0.980 177 N HN 0.223 nan 8.380 nan 0.000 0.430 178 L N 0.887 122.057 121.223 -0.088 0.000 2.046 178 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 178 L C 2.018 178.848 176.870 -0.067 0.000 1.077 178 L CA 1.491 56.254 54.840 -0.129 0.000 0.747 178 L CB -0.818 41.158 42.059 -0.138 0.000 0.896 178 L HN 0.120 nan 8.230 nan 0.000 0.432 179 A N -0.428 122.400 122.820 0.013 0.000 1.902 179 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 179 A C 2.423 180.030 177.584 0.037 0.000 1.181 179 A CA 1.774 53.873 52.037 0.103 0.000 0.623 179 A CB -0.556 18.460 19.000 0.026 0.000 0.818 179 A HN 0.495 nan 8.150 nan 0.000 0.443 180 R N -0.427 120.004 120.500 -0.115 0.000 2.081 180 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 180 R C 1.652 177.924 176.300 -0.047 0.000 1.131 180 R CA 1.495 57.486 56.100 -0.181 0.000 0.960 180 R CB -0.366 29.573 30.300 -0.601 0.000 0.856 180 R HN 0.467 nan 8.270 nan 0.000 0.436 181 D N -0.048 120.352 120.400 0.001 0.000 2.117 181 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 181 D C 1.649 177.899 176.300 -0.083 0.000 0.987 181 D CA 1.229 55.251 54.000 0.036 0.000 0.829 181 D CB -0.179 40.591 40.800 -0.050 0.000 0.961 181 D HN 0.074 nan 8.370 nan 0.000 0.460 182 F N 1.182 121.138 119.950 0.011 0.000 2.171 182 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 182 F C 2.713 178.441 175.800 -0.120 0.000 1.090 182 F CA 0.728 58.709 58.000 -0.033 0.000 1.293 182 F CB -0.625 38.392 39.000 0.028 0.000 1.013 182 F HN -0.129 nan 8.300 nan 0.000 0.486 183 S N -0.252 115.513 115.700 0.109 0.000 2.371 183 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 183 S C 1.793 176.461 174.600 0.114 0.000 1.029 183 S CA 1.008 59.287 58.200 0.131 0.000 0.978 183 S CB -0.333 62.966 63.200 0.165 0.000 0.833 183 S HN 0.347 nan 8.310 nan 0.000 0.466 184 N N 0.712 119.354 118.700 -0.097 0.000 2.459 184 N HA 0.112 4.852 4.740 -0.000 0.000 0.181 184 N C 0.389 175.585 175.510 -0.525 0.000 1.046 184 N CA 0.233 53.039 53.050 -0.406 0.000 0.904 184 N CB -0.338 37.497 38.487 -1.087 0.000 0.964 184 N HN 0.333 nan 8.380 nan 0.000 0.444 185 M N 1.900 121.325 119.600 -0.292 0.000 2.260 185 M HA 0.070 4.550 4.480 -0.000 0.000 0.348 185 M C -2.267 173.963 176.300 -0.117 0.000 1.342 185 M CA -1.281 53.998 55.300 -0.035 0.000 1.040 185 M CB 0.554 33.201 32.600 0.079 0.000 1.810 185 M HN -0.141 nan 8.290 nan 0.000 0.453 186 P HA 0.087 nan 4.420 nan 0.000 0.268 186 P C -2.216 174.989 177.300 -0.158 0.000 1.205 186 P CA -0.944 62.031 63.100 -0.208 0.000 0.771 186 P CB 0.010 31.521 31.700 -0.315 0.000 0.858 187 P HA -0.164 nan 4.420 nan 0.000 0.222 187 P C 0.756 177.949 177.300 -0.178 0.000 1.147 187 P CA 1.399 64.412 63.100 -0.145 0.000 0.790 187 P CB -0.159 31.450 31.700 -0.151 0.000 0.780 188 N N -0.058 118.530 118.700 -0.187 0.000 2.494 188 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 188 N C 1.305 176.736 175.510 -0.131 0.000 1.076 188 N CA 0.630 53.585 53.050 -0.158 0.000 0.908 188 N CB -0.918 37.491 38.487 -0.131 0.000 0.967 188 N HN 0.088 nan 8.380 nan 0.000 0.449 189 V N 0.221 120.073 119.914 -0.103 0.000 2.627 189 V HA 0.163 4.283 4.120 -0.000 0.000 0.239 189 V C 0.826 176.901 176.094 -0.032 0.000 1.077 189 V CA 0.091 62.371 62.300 -0.033 0.000 1.103 189 V CB -0.150 31.705 31.823 0.053 0.000 0.802 189 V HN 0.142 nan 8.190 nan 0.000 0.482 190 L N 2.848 124.051 121.223 -0.033 0.000 2.328 190 L HA 0.380 4.720 4.340 -0.000 0.000 0.280 190 L C 0.501 177.324 176.870 -0.079 0.000 1.111 190 L CA 0.348 55.180 54.840 -0.013 0.000 0.909 190 L CB 0.154 42.212 42.059 -0.001 0.000 1.277 190 L HN 0.470 nan 8.230 nan 0.000 0.433 191 T N 1.263 115.758 114.554 -0.098 0.000 2.912 191 T HA 0.488 4.838 4.350 -0.000 0.000 0.280 191 T C -1.821 172.889 174.700 0.018 0.000 0.989 191 T CA -1.859 60.163 62.100 -0.131 0.000 0.995 191 T CB 1.218 69.865 68.868 -0.368 0.000 1.077 191 T HN 0.231 nan 8.240 nan 0.000 0.531 192 P HA -0.167 nan 4.420 nan 0.000 0.216 192 P C 1.721 179.086 177.300 0.109 0.000 1.153 192 P CA 1.197 64.368 63.100 0.118 0.000 0.858 192 P CB 0.054 31.799 31.700 0.075 0.000 0.789 193 Q N -0.463 119.377 119.800 0.066 0.000 2.020 193 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 193 Q C 2.016 178.055 176.000 0.064 0.000 0.982 193 Q CA 2.764 58.600 55.803 0.054 0.000 0.838 193 Q CB -0.676 28.094 28.738 0.053 0.000 0.899 193 Q HN 0.283 nan 8.270 nan 0.000 0.423 194 T N -1.274 113.323 114.554 0.072 0.000 2.867 194 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 194 T C 1.616 176.426 174.700 0.183 0.000 1.057 194 T CA 0.895 63.054 62.100 0.100 0.000 1.136 194 T CB -0.510 68.403 68.868 0.076 0.000 0.874 194 T HN 0.304 nan 8.240 nan 0.000 0.466 195 F N 3.019 122.967 119.950 -0.003 0.000 2.102 195 F HA 0.212 4.739 4.527 -0.000 0.000 0.298 195 F C 2.628 178.383 175.800 -0.075 0.000 1.105 195 F CA 0.397 58.367 58.000 -0.051 0.000 1.239 195 F CB -1.177 37.763 39.000 -0.100 0.000 0.991 195 F HN 0.287 nan 8.300 nan 0.000 0.474 196 A N 0.072 122.822 122.820 -0.116 0.000 1.877 196 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 196 A C 2.165 179.697 177.584 -0.087 0.000 1.186 196 A CA 1.832 53.755 52.037 -0.189 0.000 0.620 196 A CB -0.956 17.989 19.000 -0.092 0.000 0.822 196 A HN 0.526 nan 8.150 nan 0.000 0.443 197 E N -0.299 119.900 120.200 -0.001 0.000 2.110 197 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 197 E C 1.475 178.114 176.600 0.065 0.000 0.988 197 E CA 1.242 57.663 56.400 0.036 0.000 0.804 197 E CB -0.196 29.536 29.700 0.054 0.000 0.745 197 E HN 0.537 nan 8.360 nan 0.000 0.458 198 D N 0.387 120.850 120.400 0.105 0.000 2.144 198 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 198 D C 1.868 178.273 176.300 0.174 0.000 0.978 198 D CA 0.765 54.883 54.000 0.197 0.000 0.833 198 D CB -0.075 40.979 40.800 0.423 0.000 0.961 198 D HN 0.176 nan 8.370 nan 0.000 0.470 199 I N 0.060 120.643 120.570 0.022 0.000 2.252 199 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 199 I C 2.320 178.534 176.117 0.162 0.000 1.102 199 I CA 0.485 61.800 61.300 0.025 0.000 1.385 199 I CB -0.133 37.757 38.000 -0.184 0.000 1.064 199 I HN -0.107 nan 8.210 nan 0.000 0.414 200 V N 1.316 121.289 119.914 0.099 0.000 2.255 200 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 200 V C 2.174 178.339 176.094 0.119 0.000 1.051 200 V CA 2.082 64.451 62.300 0.115 0.000 1.018 200 V CB -0.827 31.034 31.823 0.063 0.000 0.641 200 V HN 0.463 nan 8.190 nan 0.000 0.445 201 N N -0.596 118.160 118.700 0.095 0.000 2.223 201 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 201 N C 1.808 177.349 175.510 0.053 0.000 1.016 201 N CA 1.700 54.793 53.050 0.072 0.000 0.863 201 N CB -0.487 38.041 38.487 0.069 0.000 0.983 201 N HN 0.729 nan 8.380 nan 0.000 0.429 202 H N -0.453 118.584 119.070 -0.055 0.000 2.357 202 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 202 H C 0.810 175.985 175.328 -0.255 0.000 1.082 202 H CA 1.509 57.433 56.048 -0.207 0.000 1.342 202 H CB -0.164 29.388 29.762 -0.350 0.000 1.389 202 H HN 0.063 nan 8.280 nan 0.000 0.511 203 F N 0.461 120.423 119.950 0.020 0.000 2.692 203 F HA 0.227 4.754 4.527 -0.000 0.000 0.303 203 F C 2.074 177.854 175.800 -0.032 0.000 1.114 203 F CA 0.031 58.009 58.000 -0.037 0.000 1.361 203 F CB -0.060 38.968 39.000 0.046 0.000 1.063 203 F HN 0.111 nan 8.300 nan 0.000 0.550 204 K N 0.565 121.022 120.400 0.096 0.000 2.032 204 K HA -0.156 4.163 4.320 -0.000 0.000 0.209 204 K C 0.983 177.612 176.600 0.048 0.000 1.048 204 K CA 1.491 57.819 56.287 0.069 0.000 0.927 204 K CB 0.007 32.529 32.500 0.037 0.000 0.712 204 K HN 0.108 nan 8.250 nan 0.000 0.441 205 N N 0.919 119.630 118.700 0.020 0.000 2.279 205 N HA 0.005 4.745 4.740 -0.000 0.000 0.226 205 N C -0.413 175.111 175.510 0.024 0.000 1.126 205 N CA 0.253 53.311 53.050 0.013 0.000 0.846 205 N CB 0.979 39.461 38.487 -0.009 0.000 1.050 205 N HN 0.352 nan 8.380 nan 0.000 0.502 206 T N -3.515 111.076 114.554 0.062 0.000 2.870 206 T HA 0.321 4.671 4.350 -0.000 0.000 0.277 206 T C 1.088 175.840 174.700 0.086 0.000 1.000 206 T CA -0.636 61.516 62.100 0.086 0.000 0.982 206 T CB 2.140 71.106 68.868 0.163 0.000 1.249 206 T HN -0.196 nan 8.240 nan 0.000 0.589 207 K N -0.382 120.077 120.400 0.099 0.000 2.439 207 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 207 K C 0.114 176.771 176.600 0.094 0.000 1.041 207 K CA 0.156 56.502 56.287 0.099 0.000 0.970 207 K CB -0.154 32.435 32.500 0.147 0.000 0.773 207 K HN 0.451 nan 8.250 nan 0.000 0.479 208 V N 3.508 123.461 119.914 0.066 0.000 2.455 208 V HA 0.078 4.198 4.120 -0.000 0.000 0.273 208 V C 0.003 176.055 176.094 -0.071 0.000 1.045 208 V CA -0.338 61.913 62.300 -0.082 0.000 0.976 208 V CB 1.143 32.666 31.823 -0.500 0.000 0.993 208 V HN 0.087 nan 8.190 nan 0.000 0.475 209 K N 4.013 124.373 120.400 -0.066 0.000 2.172 209 K HA 0.629 4.949 4.320 -0.000 0.000 0.276 209 K C -0.803 175.768 176.600 -0.047 0.000 1.013 209 K CA -0.474 55.797 56.287 -0.027 0.000 0.913 209 K CB 2.149 34.645 32.500 -0.007 0.000 1.055 209 K HN 0.410 nan 8.250 nan 0.000 0.461 210 V N 1.971 121.888 119.914 0.004 0.000 2.531 210 V HA 0.173 4.293 4.120 -0.000 0.000 0.301 210 V C -0.740 175.368 176.094 0.024 0.000 1.034 210 V CA -0.924 61.383 62.300 0.011 0.000 0.865 210 V CB 1.881 33.744 31.823 0.066 0.000 0.995 210 V HN 0.723 nan 8.190 nan 0.000 0.424 211 D N 3.242 123.655 120.400 0.021 0.000 2.375 211 D HA 0.625 5.265 4.640 -0.000 0.000 0.247 211 D C -1.067 175.234 176.300 0.002 0.000 1.061 211 D CA -0.236 53.781 54.000 0.030 0.000 0.834 211 D CB 2.086 42.926 40.800 0.067 0.000 1.247 211 D HN 0.301 nan 8.370 nan 0.000 0.489 212 V N 4.280 124.189 119.914 -0.008 0.000 2.417 212 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 212 V C -0.054 176.012 176.094 -0.046 0.000 1.024 212 V CA -0.843 61.435 62.300 -0.037 0.000 0.861 212 V CB 1.550 33.356 31.823 -0.029 0.000 0.985 212 V HN 0.492 nan 8.190 nan 0.000 0.436 213 K N 4.048 124.391 120.400 -0.096 0.000 2.292 213 K HA 0.327 4.646 4.320 -0.000 0.000 0.270 213 K C -0.196 176.344 176.600 -0.100 0.000 1.062 213 K CA -0.620 55.592 56.287 -0.125 0.000 0.916 213 K CB 0.557 32.899 32.500 -0.264 0.000 1.166 213 K HN 0.904 nan 8.250 nan 0.000 0.458 214 D N 2.059 122.436 120.400 -0.040 0.000 2.398 214 D HA -0.136 4.504 4.640 -0.000 0.000 0.247 214 D C 1.021 177.349 176.300 0.047 0.000 1.227 214 D CA -0.146 53.863 54.000 0.015 0.000 0.980 214 D CB 0.290 41.113 40.800 0.037 0.000 1.106 214 D HN 0.431 nan 8.370 nan 0.000 0.493 215 Y N 0.238 120.515 120.300 -0.039 0.000 2.165 215 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 215 Y C 1.496 177.386 175.900 -0.016 0.000 1.155 215 Y CA 2.225 60.307 58.100 -0.030 0.000 1.164 215 Y CB -0.381 38.072 38.460 -0.011 0.000 0.978 215 Y HN 0.338 nan 8.280 nan 0.000 0.513 216 D N -1.365 118.993 120.400 -0.069 0.000 2.178 216 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 216 D C 2.119 178.358 176.300 -0.101 0.000 0.974 216 D CA 1.815 55.732 54.000 -0.139 0.000 0.841 216 D CB -0.436 40.341 40.800 -0.038 0.000 0.953 216 D HN 0.358 nan 8.370 nan 0.000 0.478 217 T N 0.693 115.213 114.554 -0.057 0.000 2.904 217 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 217 T C 2.191 176.873 174.700 -0.031 0.000 1.059 217 T CA 0.369 62.449 62.100 -0.032 0.000 1.137 217 T CB -0.113 68.739 68.868 -0.026 0.000 0.879 217 T HN 0.108 nan 8.240 nan 0.000 0.467 218 L N 1.442 122.609 121.223 -0.093 0.000 1.994 218 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 218 L C 2.895 179.805 176.870 0.066 0.000 1.071 218 L CA 1.291 56.083 54.840 -0.081 0.000 0.745 218 L CB -0.887 41.088 42.059 -0.141 0.000 0.892 218 L HN 0.247 nan 8.230 nan 0.000 0.431 219 V N -2.916 116.938 119.914 -0.100 0.000 2.358 219 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 219 V C 2.544 178.631 176.094 -0.013 0.000 1.047 219 V CA 1.893 64.136 62.300 -0.094 0.000 1.035 219 V CB -1.078 30.587 31.823 -0.263 0.000 0.658 219 V HN 0.555 nan 8.190 nan 0.000 0.452 220 S N 0.040 115.731 115.700 -0.016 0.000 2.453 220 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 220 S C 1.734 176.365 174.600 0.053 0.000 1.005 220 S CA 1.286 59.493 58.200 0.012 0.000 0.949 220 S CB -0.571 62.630 63.200 0.001 0.000 0.774 220 S HN 0.770 nan 8.310 nan 0.000 0.510 221 E N 0.811 121.078 120.200 0.111 0.000 2.478 221 E HA 0.255 4.605 4.350 -0.000 0.000 0.194 221 E C 0.955 177.609 176.600 0.091 0.000 1.045 221 E CA 0.180 56.672 56.400 0.153 0.000 0.868 221 E CB -0.012 29.861 29.700 0.290 0.000 0.885 221 E HN 0.723 nan 8.360 nan 0.000 0.505 222 G N 1.379 110.232 108.800 0.088 0.000 2.142 222 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 222 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 222 G C -0.054 174.813 174.900 -0.055 0.000 1.015 222 G CA -0.474 44.628 45.100 0.003 0.000 0.716 222 G HN 0.219 nan 8.290 nan 0.000 0.508 223 F N 2.124 122.069 119.950 -0.009 0.000 2.651 223 F HA 0.399 4.925 4.527 -0.000 0.000 0.369 223 F C 2.015 177.800 175.800 -0.024 0.000 1.187 223 F CA 0.593 58.585 58.000 -0.014 0.000 1.335 223 F CB 0.202 39.183 39.000 -0.032 0.000 1.707 223 F HN 0.157 nan 8.300 nan 0.000 0.637 224 G N 0.699 109.541 108.800 0.070 0.000 2.422 224 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.218 224 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.218 224 G C 1.647 176.529 174.900 -0.031 0.000 1.146 224 G CA 0.550 45.677 45.100 0.046 0.000 0.769 224 G HN 0.485 nan 8.290 nan 0.000 0.547 225 L N -0.505 120.714 121.223 -0.007 0.000 2.072 225 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 225 L C 2.654 179.489 176.870 -0.058 0.000 1.079 225 L CA 0.334 55.140 54.840 -0.055 0.000 0.752 225 L CB -0.453 41.608 42.059 0.003 0.000 0.906 225 L HN 0.209 nan 8.230 nan 0.000 0.436 226 L N 0.100 121.347 121.223 0.039 0.000 2.083 226 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 226 L C 2.584 179.476 176.870 0.038 0.000 1.083 226 L CA 1.712 56.584 54.840 0.055 0.000 0.752 226 L CB -0.729 41.398 42.059 0.113 0.000 0.899 226 L HN 0.295 nan 8.230 nan 0.000 0.433 227 Q N -0.678 119.151 119.800 0.049 0.000 2.050 227 Q HA -0.225 4.114 4.340 -0.000 0.000 0.202 227 Q C 2.122 178.099 176.000 -0.039 0.000 0.980 227 Q CA 1.940 57.794 55.803 0.085 0.000 0.840 227 Q CB -0.215 28.558 28.738 0.059 0.000 0.898 227 Q HN 0.622 nan 8.270 nan 0.000 0.424 228 A N 0.139 122.792 122.820 -0.278 0.000 1.908 228 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 228 A C 2.211 179.635 177.584 -0.266 0.000 1.181 228 A CA 1.713 53.407 52.037 -0.572 0.000 0.627 228 A CB -0.758 17.373 19.000 -1.447 0.000 0.818 228 A HN 0.323 nan 8.150 nan 0.000 0.445 229 V N -0.641 119.175 119.914 -0.163 0.000 2.358 229 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 229 V C 2.537 178.613 176.094 -0.031 0.000 1.047 229 V CA 1.920 64.179 62.300 -0.068 0.000 1.035 229 V CB -0.954 30.847 31.823 -0.038 0.000 0.658 229 V HN 0.625 nan 8.190 nan 0.000 0.452 230 G N 0.244 109.030 108.800 -0.023 0.000 2.986 230 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.213 230 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.213 230 G C 1.381 176.240 174.900 -0.068 0.000 1.156 230 G CA 0.402 45.484 45.100 -0.029 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.139 120.521 120.400 -0.031 0.000 2.283 231 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 231 K C 2.116 178.695 176.600 -0.034 0.000 1.048 231 K CA 1.053 57.323 56.287 -0.028 0.000 0.948 231 K CB -0.191 32.360 32.500 0.085 0.000 0.742 231 K HN 0.064 nan 8.250 nan 0.000 0.458 232 G N 0.899 109.691 108.800 -0.014 0.000 2.744 232 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.211 232 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.211 232 G C 0.254 175.128 174.900 -0.043 0.000 1.143 232 G CA -0.015 45.082 45.100 -0.005 0.000 0.788 232 G HN 0.344 nan 8.290 nan 0.000 0.534 233 S N -0.923 114.735 115.700 -0.070 0.000 2.654 233 S HA 0.357 4.827 4.470 -0.000 0.000 0.283 233 S C 1.313 175.811 174.600 -0.170 0.000 1.180 233 S CA -0.559 57.586 58.200 -0.092 0.000 1.021 233 S CB 1.838 65.015 63.200 -0.038 0.000 1.018 233 S HN 0.205 nan 8.310 nan 0.000 0.532 234 K N 1.220 121.462 120.400 -0.263 0.000 2.097 234 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 234 K C 0.048 176.397 176.600 -0.417 0.000 1.050 234 K CA 1.024 57.083 56.287 -0.380 0.000 0.938 234 K CB -0.167 32.022 32.500 -0.520 0.000 0.718 234 K HN 0.689 nan 8.250 nan 0.000 0.442 235 H N 2.092 121.108 119.070 -0.090 0.000 2.872 235 H HA 0.131 4.687 4.556 -0.000 0.000 0.273 235 H C -0.291 174.956 175.328 -0.134 0.000 1.205 235 H CA -0.331 55.664 56.048 -0.088 0.000 1.342 235 H CB 0.480 30.211 29.762 -0.051 0.000 1.469 235 H HN -0.024 nan 8.280 nan 0.000 0.487 236 K N 3.888 124.202 120.400 -0.143 0.000 2.276 236 K HA 0.153 4.472 4.320 -0.000 0.000 0.259 236 K C -2.097 174.416 176.600 -0.146 0.000 1.001 236 K CA -1.715 54.366 56.287 -0.343 0.000 0.927 236 K CB 0.328 32.366 32.500 -0.770 0.000 0.969 236 K HN 0.406 nan 8.250 nan 0.000 0.490 237 P HA 0.114 nan 4.420 nan 0.000 0.271 237 P C -0.353 176.968 177.300 0.035 0.000 1.233 237 P CA -0.028 63.077 63.100 0.009 0.000 0.789 237 P CB 0.675 32.404 31.700 0.048 0.000 0.951 238 R N 0.272 120.776 120.500 0.005 0.000 2.740 238 R HA 0.580 4.920 4.340 -0.000 0.000 0.273 238 R C -0.981 175.258 176.300 -0.102 0.000 0.998 238 R CA -1.088 54.989 56.100 -0.038 0.000 0.900 238 R CB 1.516 31.805 30.300 -0.019 0.000 1.223 238 R HN 0.420 nan 8.270 nan 0.000 0.466 239 L N 1.560 122.667 121.223 -0.193 0.000 2.325 239 L HA 0.480 4.819 4.340 -0.000 0.000 0.281 239 L C -1.114 175.651 176.870 -0.175 0.000 1.004 239 L CA -0.615 54.078 54.840 -0.246 0.000 0.823 239 L CB 1.910 43.652 42.059 -0.529 0.000 1.236 239 L HN 0.309 nan 8.230 nan 0.000 0.415 240 V N 3.660 123.504 119.914 -0.117 0.000 2.370 240 V HA 0.502 4.622 4.120 -0.000 0.000 0.283 240 V C -0.029 176.044 176.094 -0.035 0.000 1.023 240 V CA -0.468 61.775 62.300 -0.095 0.000 0.857 240 V CB 1.537 33.265 31.823 -0.158 0.000 0.985 240 V HN 0.804 nan 8.190 nan 0.000 0.443 241 T N 6.627 121.183 114.554 0.003 0.000 2.771 241 T HA 0.679 5.029 4.350 -0.000 0.000 0.281 241 T C -0.268 174.424 174.700 -0.014 0.000 0.982 241 T CA -0.106 62.026 62.100 0.053 0.000 0.978 241 T CB 0.858 69.835 68.868 0.182 0.000 0.930 241 T HN 0.407 nan 8.240 nan 0.000 0.447 242 I N 3.747 124.281 120.570 -0.061 0.000 2.410 242 I HA 0.358 4.527 4.170 -0.000 0.000 0.286 242 I C 0.377 176.416 176.117 -0.130 0.000 1.009 242 I CA -0.758 60.470 61.300 -0.120 0.000 1.111 242 I CB 1.734 39.638 38.000 -0.161 0.000 1.262 242 I HN 0.633 nan 8.210 nan 0.000 0.443 243 T N 2.425 116.911 114.554 -0.114 0.000 2.823 243 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 243 T C -1.002 173.684 174.700 -0.024 0.000 0.998 243 T CA -0.766 61.284 62.100 -0.084 0.000 0.994 243 T CB 1.629 70.456 68.868 -0.068 0.000 0.960 243 T HN 0.415 nan 8.240 nan 0.000 0.448 244 Y N 2.771 122.990 120.300 -0.136 0.000 2.329 244 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 244 Y C -1.123 174.733 175.900 -0.072 0.000 0.992 244 Y CA -1.291 56.741 58.100 -0.114 0.000 1.151 244 Y CB 1.449 39.834 38.460 -0.125 0.000 1.150 244 Y HN 0.702 nan 8.280 nan 0.000 0.450 245 N N 4.638 123.003 118.700 -0.558 0.000 2.801 245 N HA 0.189 4.929 4.740 -0.000 0.000 0.235 245 N C 0.685 175.766 175.510 -0.715 0.000 1.069 245 N CA 0.320 53.068 53.050 -0.504 0.000 0.946 245 N CB 1.646 39.986 38.487 -0.244 0.000 1.212 245 N HN 1.075 nan 8.380 nan 0.000 0.509 246 G N 0.870 109.114 108.800 -0.928 0.000 2.712 246 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.212 246 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.212 246 G C 1.269 176.023 174.900 -0.243 0.000 1.142 246 G CA 0.488 45.201 45.100 -0.646 0.000 0.789 246 G HN 0.464 nan 8.290 nan 0.000 0.535 247 K N -0.655 119.624 120.400 -0.203 0.000 2.485 247 K HA 0.277 4.597 4.320 -0.000 0.000 0.200 247 K C 0.062 176.602 176.600 -0.100 0.000 1.344 247 K CA 0.509 56.727 56.287 -0.116 0.000 0.948 247 K CB 0.614 33.065 32.500 -0.083 0.000 1.454 247 K HN 0.248 nan 8.250 nan 0.000 0.502 248 D N 0.268 120.604 120.400 -0.105 0.000 2.692 248 D HA 0.074 4.714 4.640 -0.000 0.000 0.303 248 D C 0.220 176.473 176.300 -0.079 0.000 1.278 248 D CA -0.824 53.128 54.000 -0.081 0.000 0.852 248 D CB 1.073 41.839 40.800 -0.057 0.000 1.375 248 D HN 0.087 nan 8.370 nan 0.000 0.453 249 K N -0.815 119.551 120.400 -0.058 0.000 2.031 249 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 249 K C -0.309 176.270 176.600 -0.034 0.000 1.049 249 K CA 0.867 57.126 56.287 -0.046 0.000 0.939 249 K CB -0.206 32.273 32.500 -0.034 0.000 0.717 249 K HN 0.224 nan 8.250 nan 0.000 0.438 250 D N 1.216 121.598 120.400 -0.030 0.000 2.378 250 D HA 0.297 4.937 4.640 -0.000 0.000 0.265 250 D C -1.723 174.564 176.300 -0.022 0.000 1.229 250 D CA -0.138 53.849 54.000 -0.021 0.000 0.914 250 D CB 1.213 42.003 40.800 -0.017 0.000 1.140 250 D HN 0.304 nan 8.370 nan 0.000 0.516 251 E N 0.492 120.679 120.200 -0.022 0.000 2.335 251 E HA 0.613 4.962 4.350 -0.000 0.000 0.280 251 E C -1.001 175.592 176.600 -0.010 0.000 0.918 251 E CA -0.971 55.418 56.400 -0.019 0.000 0.765 251 E CB 1.547 31.230 29.700 -0.027 0.000 1.218 251 E HN 0.262 nan 8.360 nan 0.000 0.425 252 A N 5.549 128.368 122.820 -0.002 0.000 2.572 252 A HA 0.168 4.487 4.320 -0.000 0.000 0.256 252 A C -2.081 175.512 177.584 0.015 0.000 1.041 252 A CA -0.408 51.636 52.037 0.010 0.000 0.790 252 A CB -0.581 18.426 19.000 0.012 0.000 0.947 252 A HN 0.402 nan 8.150 nan 0.000 0.518 253 P HA 0.402 nan 4.420 nan 0.000 0.276 253 P C -0.511 176.815 177.300 0.043 0.000 1.261 253 P CA -0.407 62.702 63.100 0.015 0.000 0.800 253 P CB 0.713 32.405 31.700 -0.014 0.000 1.066 254 I N 0.426 121.039 120.570 0.072 0.000 2.315 254 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 254 I C 0.623 176.789 176.117 0.082 0.000 1.006 254 I CA -0.725 60.650 61.300 0.125 0.000 1.265 254 I CB 1.099 39.241 38.000 0.236 0.000 1.387 254 I HN 0.302 nan 8.210 nan 0.000 0.475 255 A N 8.284 131.137 122.820 0.055 0.000 2.309 255 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 255 A C -0.484 177.148 177.584 0.080 0.000 1.206 255 A CA -0.309 51.741 52.037 0.022 0.000 0.850 255 A CB 0.128 19.117 19.000 -0.018 0.000 1.118 255 A HN 0.713 nan 8.150 nan 0.000 0.523 256 L N 4.094 125.385 121.223 0.112 0.000 2.316 256 L HA 0.417 4.756 4.340 -0.000 0.000 0.280 256 L C -0.810 176.188 176.870 0.213 0.000 1.006 256 L CA -0.705 54.272 54.840 0.228 0.000 0.836 256 L CB 1.573 43.776 42.059 0.240 0.000 1.221 256 L HN 0.406 nan 8.230 nan 0.000 0.418 257 V N 1.956 122.020 119.914 0.250 0.000 2.427 257 V HA 0.735 4.855 4.120 -0.000 0.000 0.286 257 V C 0.536 176.820 176.094 0.317 0.000 1.034 257 V CA -0.434 62.003 62.300 0.228 0.000 0.893 257 V CB 1.642 33.570 31.823 0.176 0.000 0.982 257 V HN 0.831 nan 8.190 nan 0.000 0.452 258 G N 2.856 111.808 108.800 0.254 0.000 2.566 258 G HA2 0.508 4.468 3.960 -0.000 0.000 0.311 258 G HA3 0.508 4.468 3.960 -0.000 0.000 0.311 258 G C -0.889 174.137 174.900 0.210 0.000 1.322 258 G CA -0.747 44.511 45.100 0.262 0.000 0.969 258 G HN 0.644 nan 8.290 nan 0.000 0.490 259 K N 1.459 121.985 120.400 0.210 0.000 2.349 259 K HA 0.362 4.682 4.320 -0.000 0.000 0.289 259 K C 0.678 177.361 176.600 0.139 0.000 1.064 259 K CA -0.262 56.123 56.287 0.163 0.000 0.947 259 K CB 0.483 33.078 32.500 0.158 0.000 1.007 259 K HN 0.461 nan 8.250 nan 0.000 0.478 260 G N 6.206 115.085 108.800 0.131 0.000 4.486 260 G HA2 0.194 4.154 3.960 -0.000 0.000 0.306 260 G HA3 0.194 4.154 3.960 -0.000 0.000 0.306 260 G C -0.028 174.909 174.900 0.063 0.000 1.331 260 G CA -0.471 44.707 45.100 0.130 0.000 1.113 260 G HN 0.549 nan 8.290 nan 0.000 0.594 261 I N 3.148 123.738 120.570 0.033 0.000 2.389 261 I HA 0.026 4.196 4.170 -0.000 0.000 0.295 261 I C 2.010 178.109 176.117 -0.030 0.000 1.117 261 I CA 0.228 61.532 61.300 0.007 0.000 1.317 261 I CB -0.096 37.902 38.000 -0.002 0.000 1.431 261 I HN 0.275 nan 8.210 nan 0.000 0.521 262 T N 3.508 118.046 114.554 -0.027 0.000 2.833 262 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 262 T C 0.375 175.100 174.700 0.042 0.000 1.054 262 T CA 1.096 63.162 62.100 -0.056 0.000 1.135 262 T CB -0.067 68.766 68.868 -0.059 0.000 0.869 262 T HN 0.438 nan 8.240 nan 0.000 0.466 263 Y N 0.311 120.563 120.300 -0.080 0.000 2.482 263 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 263 Y C -2.143 173.725 175.900 -0.053 0.000 1.091 263 Y CA -1.822 56.231 58.100 -0.078 0.000 1.027 263 Y CB 2.066 40.477 38.460 -0.082 0.000 1.306 263 Y HN -0.003 nan 8.280 nan 0.000 0.446 264 D N 2.309 122.364 120.400 -0.574 0.000 2.462 264 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 264 D C 0.229 176.284 176.300 -0.408 0.000 1.122 264 D CA 0.024 53.822 54.000 -0.337 0.000 0.864 264 D CB 1.380 42.037 40.800 -0.238 0.000 1.098 264 D HN 0.491 nan 8.370 nan 0.000 0.541 265 S N 2.112 117.742 115.700 -0.116 0.000 2.501 265 S HA 0.273 4.743 4.470 -0.000 0.000 0.220 265 S C 1.681 176.248 174.600 -0.055 0.000 0.997 265 S CA 0.577 58.766 58.200 -0.019 0.000 0.919 265 S CB 0.245 63.503 63.200 0.097 0.000 0.778 265 S HN 0.802 nan 8.310 nan 0.000 0.523 266 G N 0.493 109.254 108.800 -0.065 0.000 2.213 266 G HA2 0.181 4.141 3.960 -0.000 0.000 0.226 266 G HA3 0.181 4.141 3.960 -0.000 0.000 0.226 266 G C 1.166 176.047 174.900 -0.032 0.000 0.992 266 G CA 0.247 45.315 45.100 -0.053 0.000 0.632 266 G HN 1.769 nan 8.290 nan 0.000 0.511 267 G N -0.664 108.114 108.800 -0.036 0.000 2.539 267 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.256 267 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.256 267 G C 0.533 175.395 174.900 -0.064 0.000 1.233 267 G CA 0.628 45.708 45.100 -0.034 0.000 0.936 267 G HN 1.036 nan 8.290 nan 0.000 0.571 268 Y N 1.305 121.605 120.300 0.001 0.000 2.403 268 Y HA 0.109 4.659 4.550 -0.000 0.000 0.291 268 Y C 2.717 178.608 175.900 -0.015 0.000 1.143 268 Y CA 1.744 59.843 58.100 -0.002 0.000 1.257 268 Y CB 0.061 38.525 38.460 0.006 0.000 0.984 268 Y HN 0.277 nan 8.280 nan 0.000 0.550 269 S N 1.166 116.926 115.700 0.099 0.000 4.183 269 S HA 0.128 4.598 4.470 -0.000 0.000 0.195 269 S C 0.213 174.807 174.600 -0.010 0.000 1.421 269 S CA -0.346 57.867 58.200 0.021 0.000 0.920 269 S CB -1.144 62.038 63.200 -0.031 0.000 1.525 269 S HN 0.233 nan 8.310 nan 0.000 0.447 270 I N 2.167 122.733 120.570 -0.007 0.000 2.752 270 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 270 I C 0.426 176.528 176.117 -0.025 0.000 1.188 270 I CA -0.088 61.196 61.300 -0.028 0.000 1.427 270 I CB 0.498 38.478 38.000 -0.034 0.000 1.365 270 I HN 0.276 nan 8.210 nan 0.000 0.585 271 K N 4.538 124.919 120.400 -0.031 0.000 2.168 271 K HA 0.215 4.535 4.320 -0.000 0.000 0.258 271 K C 0.237 176.827 176.600 -0.017 0.000 1.010 271 K CA -0.354 55.916 56.287 -0.029 0.000 0.929 271 K CB 0.674 33.149 32.500 -0.042 0.000 0.998 271 K HN 0.716 nan 8.250 nan 0.000 0.479 272 T N -1.333 113.213 114.554 -0.014 0.000 2.726 272 T HA 0.095 4.445 4.350 -0.000 0.000 0.294 272 T C 1.104 175.801 174.700 -0.004 0.000 1.013 272 T CA -0.400 61.695 62.100 -0.007 0.000 0.996 272 T CB 0.653 69.518 68.868 -0.005 0.000 1.016 272 T HN 0.453 nan 8.240 nan 0.000 0.529 273 K N 0.571 120.971 120.400 -0.000 0.000 2.001 273 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 273 K C 2.235 178.838 176.600 0.004 0.000 1.050 273 K CA 1.844 58.133 56.287 0.003 0.000 0.934 273 K CB -0.315 32.187 32.500 0.003 0.000 0.718 273 K HN 0.508 nan 8.250 nan 0.000 0.443 274 N N 0.121 118.823 118.700 0.003 0.000 2.381 274 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 274 N C 1.739 177.250 175.510 0.000 0.000 1.025 274 N CA 1.104 54.157 53.050 0.004 0.000 0.888 274 N CB -0.402 38.089 38.487 0.005 0.000 0.965 274 N HN 0.330 nan 8.380 nan 0.000 0.438 275 G N 0.474 109.271 108.800 -0.006 0.000 2.421 275 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 275 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 275 G C 1.485 176.364 174.900 -0.035 0.000 1.143 275 G CA 0.207 45.296 45.100 -0.018 0.000 0.784 275 G HN 0.218 nan 8.290 nan 0.000 0.541 276 M N 0.764 120.349 119.600 -0.025 0.000 2.447 276 M HA 0.229 4.709 4.480 -0.000 0.000 0.264 276 M C 1.654 177.943 176.300 -0.017 0.000 1.095 276 M CA -0.033 55.247 55.300 -0.034 0.000 1.125 276 M CB -0.009 32.613 32.600 0.038 0.000 1.389 276 M HN 0.214 nan 8.290 nan 0.000 0.459 277 A N 1.473 124.294 122.820 0.002 0.000 2.565 277 A HA 0.133 4.453 4.320 -0.000 0.000 0.237 277 A C 1.236 178.816 177.584 -0.007 0.000 1.053 277 A CA 0.947 52.989 52.037 0.008 0.000 0.755 277 A CB -0.461 18.549 19.000 0.017 0.000 0.980 277 A HN 0.776 nan 8.150 nan 0.000 0.506 278 T N -0.020 114.516 114.554 -0.030 0.000 4.210 278 T HA -0.190 4.160 4.350 -0.000 0.000 0.329 278 T C 0.535 175.160 174.700 -0.126 0.000 0.793 278 T CA 1.566 63.623 62.100 -0.071 0.000 1.935 278 T CB -2.097 66.897 68.868 0.208 0.000 1.918 278 T HN 0.721 nan 8.240 nan 0.000 0.875 279 M N 0.538 120.019 119.600 -0.197 0.000 2.561 279 M HA 0.158 4.638 4.480 -0.000 0.000 0.238 279 M C 2.105 178.190 176.300 -0.359 0.000 1.131 279 M CA 1.249 56.346 55.300 -0.337 0.000 1.046 279 M CB -0.424 31.805 32.600 -0.619 0.000 1.532 279 M HN 0.837 nan 8.290 nan 0.000 0.497 280 K N -0.884 119.343 120.400 -0.288 0.000 2.365 280 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 280 K C 0.804 177.246 176.600 -0.264 0.000 1.045 280 K CA 1.044 57.183 56.287 -0.246 0.000 0.962 280 K CB -0.335 31.958 32.500 -0.345 0.000 0.759 280 K HN 0.075 nan 8.250 nan 0.000 0.469 281 F N 1.813 121.718 119.950 -0.076 0.000 2.769 281 F HA 0.109 4.636 4.527 -0.000 0.000 0.304 281 F C 0.887 176.644 175.800 -0.071 0.000 1.158 281 F CA -0.313 57.642 58.000 -0.075 0.000 1.398 281 F CB -0.213 38.750 39.000 -0.062 0.000 1.094 281 F HN 0.070 nan 8.300 nan 0.000 0.553 282 D N 0.270 120.692 120.400 0.036 0.000 2.349 282 D HA -0.042 4.598 4.640 -0.000 0.000 0.224 282 D C 1.541 177.849 176.300 0.014 0.000 1.029 282 D CA 0.648 54.652 54.000 0.006 0.000 0.879 282 D CB 0.044 40.801 40.800 -0.073 0.000 0.906 282 D HN 0.213 nan 8.370 nan 0.000 0.528 283 M N -2.703 116.897 119.600 0.001 0.000 2.412 283 M HA 0.320 4.800 4.480 -0.000 0.000 0.315 283 M C 1.281 177.587 176.300 0.009 0.000 1.092 283 M CA -0.353 54.931 55.300 -0.027 0.000 0.974 283 M CB -0.607 31.887 32.600 -0.177 0.000 1.437 283 M HN -0.189 nan 8.290 nan 0.000 0.524 284 C N 1.537 120.873 119.300 0.061 0.000 2.403 284 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 284 C C 2.849 177.890 174.990 0.084 0.000 1.248 284 C CA 1.803 60.862 59.018 0.069 0.000 1.762 284 C CB -1.558 26.218 27.740 0.060 0.000 2.014 284 C HN 0.847 nan 8.230 nan 0.000 0.486 285 G N 0.240 109.114 108.800 0.123 0.000 2.446 285 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.217 285 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.217 285 G C 1.881 176.877 174.900 0.160 0.000 1.168 285 G CA 1.140 46.350 45.100 0.184 0.000 0.771 285 G HN 0.631 nan 8.290 nan 0.000 0.551 286 A N 1.115 124.032 122.820 0.161 0.000 1.898 286 A HA 0.294 4.614 4.320 -0.000 0.000 0.216 286 A C 2.835 180.529 177.584 0.182 0.000 1.181 286 A CA 2.259 54.412 52.037 0.193 0.000 0.620 286 A CB -0.830 18.349 19.000 0.297 0.000 0.819 286 A HN 0.823 nan 8.150 nan 0.000 0.442 287 A N 0.389 123.308 122.820 0.165 0.000 1.902 287 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 287 A C 1.865 179.510 177.584 0.101 0.000 1.181 287 A CA 1.968 54.109 52.037 0.174 0.000 0.623 287 A CB -0.656 18.437 19.000 0.155 0.000 0.818 287 A HN 0.540 nan 8.150 nan 0.000 0.443 288 N N -0.058 118.654 118.700 0.020 0.000 2.244 288 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 288 N C 1.541 176.945 175.510 -0.178 0.000 1.016 288 N CA 1.293 54.289 53.050 -0.090 0.000 0.866 288 N CB -0.504 37.896 38.487 -0.145 0.000 0.980 288 N HN 0.261 nan 8.380 nan 0.000 0.430 289 V N 0.407 120.236 119.914 -0.142 0.000 2.343 289 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 289 V C 2.304 178.381 176.094 -0.028 0.000 1.051 289 V CA 1.098 63.324 62.300 -0.124 0.000 1.036 289 V CB -0.465 31.360 31.823 0.003 0.000 0.654 289 V HN 0.071 nan 8.190 nan 0.000 0.451 290 V N 0.965 120.901 119.914 0.038 0.000 2.332 290 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 290 V C 2.633 178.811 176.094 0.141 0.000 1.055 290 V CA 2.248 64.624 62.300 0.125 0.000 1.038 290 V CB -1.473 30.421 31.823 0.119 0.000 0.651 290 V HN 0.617 nan 8.190 nan 0.000 0.450 291 G N -0.150 108.690 108.800 0.067 0.000 2.421 291 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.216 291 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.216 291 G C 1.583 176.481 174.900 -0.004 0.000 1.171 291 G CA 1.095 46.212 45.100 0.029 0.000 0.775 291 G HN 0.493 nan 8.290 nan 0.000 0.543 292 I N 0.518 121.053 120.570 -0.058 0.000 2.179 292 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 292 I C 2.648 178.737 176.117 -0.046 0.000 1.088 292 I CA 0.909 62.164 61.300 -0.075 0.000 1.357 292 I CB -0.181 37.737 38.000 -0.137 0.000 1.051 292 I HN 0.148 nan 8.210 nan 0.000 0.409 293 I N 0.394 120.946 120.570 -0.030 0.000 2.315 293 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 293 I C 2.582 178.666 176.117 -0.055 0.000 1.117 293 I CA 1.211 62.462 61.300 -0.083 0.000 1.404 293 I CB -0.320 37.619 38.000 -0.101 0.000 1.071 293 I HN 0.227 nan 8.210 nan 0.000 0.419 294 E N 1.672 121.961 120.200 0.149 0.000 2.085 294 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 294 E C 2.111 178.743 176.600 0.054 0.000 0.994 294 E CA 1.876 58.415 56.400 0.231 0.000 0.801 294 E CB -0.161 29.683 29.700 0.241 0.000 0.743 294 E HN 0.423 nan 8.360 nan 0.000 0.453 295 A N 0.758 123.578 122.820 -0.000 0.000 1.873 295 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 295 A C 2.474 180.009 177.584 -0.081 0.000 1.186 295 A CA 1.978 53.995 52.037 -0.032 0.000 0.616 295 A CB -1.077 17.905 19.000 -0.030 0.000 0.823 295 A HN 0.412 nan 8.150 nan 0.000 0.442 296 A N 0.363 123.100 122.820 -0.139 0.000 1.933 296 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 296 A C 2.524 179.874 177.584 -0.389 0.000 1.175 296 A CA 2.455 54.365 52.037 -0.212 0.000 0.628 296 A CB -0.912 17.954 19.000 -0.222 0.000 0.814 296 A HN 0.961 nan 8.150 nan 0.000 0.444 297 S N -0.441 114.926 115.700 -0.555 0.000 2.371 297 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 297 S C 1.992 176.512 174.600 -0.134 0.000 1.029 297 S CA 1.015 58.889 58.200 -0.543 0.000 0.978 297 S CB -0.402 62.536 63.200 -0.436 0.000 0.833 297 S HN 0.584 nan 8.310 nan 0.000 0.466 298 R N 0.643 121.095 120.500 -0.079 0.000 2.148 298 R HA 0.252 4.592 4.340 -0.000 0.000 0.223 298 R C 1.905 178.188 176.300 -0.028 0.000 1.088 298 R CA 1.014 57.097 56.100 -0.028 0.000 0.985 298 R CB -0.405 29.888 30.300 -0.012 0.000 0.880 298 R HN 0.426 nan 8.270 nan 0.000 0.451 299 L N 0.453 121.652 121.223 -0.039 0.000 2.554 299 L HA 0.024 4.364 4.340 -0.000 0.000 0.226 299 L C 0.215 177.084 176.870 -0.001 0.000 1.137 299 L CA 0.254 55.078 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 0.231 nan 8.230 nan 0.000 0.451 300 Q N 0.793 120.609 119.800 0.027 0.000 2.451 300 Q HA -0.186 4.154 4.340 -0.000 0.000 0.305 300 Q C -0.457 175.615 176.000 0.119 0.000 1.345 300 Q CA 0.249 56.116 55.803 0.107 0.000 0.854 300 Q CB -1.616 27.160 28.738 0.064 0.000 1.162 300 Q HN 0.463 nan 8.270 nan 0.000 0.440 301 L N 1.584 122.891 121.223 0.141 0.000 2.416 301 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 301 L C -1.262 175.689 176.870 0.135 0.000 1.161 301 L CA -1.633 53.272 54.840 0.108 0.000 0.845 301 L CB 0.071 42.177 42.059 0.078 0.000 1.119 301 L HN 0.017 nan 8.230 nan 0.000 0.464 302 P HA 0.074 nan 4.420 nan 0.000 0.226 302 P C -0.795 176.494 177.300 -0.018 0.000 1.783 302 P CA 0.103 63.200 63.100 -0.005 0.000 0.980 302 P CB -0.238 31.447 31.700 -0.025 0.000 1.967 303 V N -1.365 118.560 119.914 0.019 0.000 2.925 303 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 303 V C -0.606 175.474 176.094 -0.024 0.000 1.104 303 V CA -1.181 61.127 62.300 0.013 0.000 0.954 303 V CB 2.435 34.291 31.823 0.055 0.000 1.022 303 V HN -0.079 nan 8.190 nan 0.000 0.427 304 N N 2.817 121.496 118.700 -0.035 0.000 2.426 304 N HA 0.726 5.465 4.740 -0.000 0.000 0.275 304 N C -0.918 174.611 175.510 0.032 0.000 1.019 304 N CA -0.156 52.860 53.050 -0.057 0.000 0.941 304 N CB 1.522 39.969 38.487 -0.067 0.000 1.123 304 N HN 0.791 nan 8.380 nan 0.000 0.486 305 I N 1.026 121.637 120.570 0.068 0.000 2.498 305 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 305 I C -0.576 175.535 176.117 -0.010 0.000 1.032 305 I CA -1.098 60.250 61.300 0.080 0.000 1.073 305 I CB 2.413 40.505 38.000 0.154 0.000 1.251 305 I HN 0.025 nan 8.210 nan 0.000 0.426 306 V N 5.538 125.407 119.914 -0.075 0.000 2.409 306 V HA 0.790 4.910 4.120 -0.000 0.000 0.291 306 V C 0.011 176.034 176.094 -0.120 0.000 1.020 306 V CA -0.075 62.106 62.300 -0.197 0.000 0.848 306 V CB 1.518 33.054 31.823 -0.478 0.000 0.990 306 V HN 0.837 nan 8.190 nan 0.000 0.430 307 G N 5.517 114.261 108.800 -0.095 0.000 2.368 307 G HA2 0.600 4.560 3.960 -0.000 0.000 0.320 307 G HA3 0.600 4.560 3.960 -0.000 0.000 0.320 307 G C -1.223 173.677 174.900 0.000 0.000 1.158 307 G CA -0.424 44.662 45.100 -0.023 0.000 0.912 307 G HN 0.810 nan 8.290 nan 0.000 0.456 308 V N 3.538 123.492 119.914 0.067 0.000 2.444 308 V HA 0.463 4.583 4.120 -0.000 0.000 0.294 308 V C -0.176 175.986 176.094 0.114 0.000 1.022 308 V CA -0.609 61.767 62.300 0.126 0.000 0.850 308 V CB 1.350 33.317 31.823 0.241 0.000 0.992 308 V HN 0.609 nan 8.190 nan 0.000 0.426 309 L N 4.258 125.522 121.223 0.067 0.000 2.325 309 L HA 0.794 5.134 4.340 -0.000 0.000 0.281 309 L C 0.280 177.180 176.870 0.050 0.000 1.004 309 L CA -0.693 54.186 54.840 0.066 0.000 0.823 309 L CB 1.844 43.910 42.059 0.012 0.000 1.236 309 L HN 0.690 nan 8.230 nan 0.000 0.415 310 A N 3.037 125.909 122.820 0.087 0.000 2.366 310 A HA 0.555 4.875 4.320 -0.000 0.000 0.322 310 A C -0.333 177.298 177.584 0.079 0.000 1.397 310 A CA -0.340 51.735 52.037 0.064 0.000 0.984 310 A CB 0.011 19.065 19.000 0.090 0.000 1.149 310 A HN 0.774 nan 8.150 nan 0.000 0.540 311 C N 2.519 121.857 119.300 0.063 0.000 2.303 311 C HA 0.911 5.371 4.460 -0.000 0.000 0.326 311 C C 0.717 175.743 174.990 0.061 0.000 1.285 311 C CA 0.018 59.096 59.018 0.101 0.000 1.675 311 C CB -0.029 27.807 27.740 0.160 0.000 2.289 311 C HN 1.091 nan 8.230 nan 0.000 0.512 312 A N 2.539 125.392 122.820 0.055 0.000 2.599 312 A HA 0.807 5.127 4.320 -0.000 0.000 0.290 312 A C -1.513 176.092 177.584 0.035 0.000 1.101 312 A CA -0.467 51.590 52.037 0.034 0.000 0.674 312 A CB 1.150 20.163 19.000 0.022 0.000 1.277 312 A HN 0.783 nan 8.150 nan 0.000 0.419 313 E N 0.835 121.056 120.200 0.034 0.000 2.185 313 E HA 0.293 4.643 4.350 -0.000 0.000 0.261 313 E C -1.207 175.419 176.600 0.044 0.000 0.879 313 E CA -0.630 55.805 56.400 0.059 0.000 0.756 313 E CB 0.903 30.655 29.700 0.086 0.000 1.152 313 E HN 0.541 nan 8.360 nan 0.000 0.416 314 N N 5.745 124.472 118.700 0.044 0.000 2.448 314 N HA 0.129 4.869 4.740 -0.000 0.000 0.250 314 N C -0.995 174.536 175.510 0.035 0.000 1.136 314 N CA 0.283 53.346 53.050 0.022 0.000 0.953 314 N CB 0.223 38.706 38.487 -0.006 0.000 1.251 314 N HN 0.500 nan 8.380 nan 0.000 0.502 315 M N 2.196 121.804 119.600 0.014 0.000 2.727 315 M HA 0.486 4.966 4.480 -0.000 0.000 0.300 315 M C -0.255 176.006 176.300 -0.064 0.000 1.246 315 M CA -0.773 54.521 55.300 -0.009 0.000 0.835 315 M CB 1.645 34.239 32.600 -0.010 0.000 1.755 315 M HN 0.143 nan 8.290 nan 0.000 0.473 316 I N 2.453 122.945 120.570 -0.130 0.000 2.354 316 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 316 I C -0.116 175.912 176.117 -0.148 0.000 0.989 316 I CA -0.362 60.780 61.300 -0.263 0.000 1.188 316 I CB 1.149 38.874 38.000 -0.459 0.000 1.342 316 I HN 0.712 nan 8.210 nan 0.000 0.457 317 N N 4.589 123.255 118.700 -0.057 0.000 3.364 317 N HA 0.073 4.812 4.740 -0.000 0.000 0.294 317 N C 0.222 175.809 175.510 0.127 0.000 1.562 317 N CA -0.756 52.304 53.050 0.017 0.000 0.862 317 N CB 0.454 38.941 38.487 0.001 0.000 1.691 317 N HN 0.586 nan 8.380 nan 0.000 0.572 318 E N -1.044 119.213 120.200 0.094 0.000 2.331 318 E HA -0.004 4.346 4.350 -0.000 0.000 0.199 318 E C 0.648 177.317 176.600 0.114 0.000 1.008 318 E CA 1.486 57.950 56.400 0.105 0.000 0.843 318 E CB -0.104 29.632 29.700 0.061 0.000 0.761 318 E HN 0.562 nan 8.360 nan 0.000 0.507 319 A N 1.188 124.080 122.820 0.119 0.000 2.630 319 A HA 0.227 4.546 4.320 -0.000 0.000 0.287 319 A C 0.446 178.118 177.584 0.146 0.000 1.040 319 A CA -0.127 51.979 52.037 0.115 0.000 0.971 319 A CB 0.343 19.396 19.000 0.089 0.000 1.241 319 A HN 0.241 nan 8.150 nan 0.000 0.558 320 S N 0.472 116.290 115.700 0.197 0.000 2.600 320 S HA 0.520 4.990 4.470 -0.000 0.000 0.265 320 S C 0.649 175.399 174.600 0.250 0.000 1.325 320 S CA -0.259 58.063 58.200 0.204 0.000 1.002 320 S CB 0.066 63.379 63.200 0.187 0.000 0.921 320 S HN 0.724 nan 8.310 nan 0.000 0.554 321 M N 0.345 120.080 119.600 0.225 0.000 2.252 321 M HA 0.389 4.869 4.480 -0.000 0.000 0.333 321 M C -0.733 175.711 176.300 0.240 0.000 1.111 321 M CA 0.257 55.720 55.300 0.272 0.000 1.140 321 M CB -0.183 32.559 32.600 0.235 0.000 1.538 321 M HN 0.587 nan 8.290 nan 0.000 0.448 322 K N 1.805 122.300 120.400 0.157 0.000 2.435 322 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 322 K C -2.892 173.730 176.600 0.036 0.000 0.954 322 K CA -1.985 54.317 56.287 0.025 0.000 0.820 322 K CB 1.453 33.863 32.500 -0.149 0.000 1.292 322 K HN 0.333 nan 8.250 nan 0.000 0.436 323 P HA -0.024 nan 4.420 nan 0.000 0.265 323 P C -0.635 176.651 177.300 -0.024 0.000 1.193 323 P CA 0.766 63.866 63.100 0.001 0.000 0.765 323 P CB 0.329 32.023 31.700 -0.010 0.000 0.823 324 D N -0.853 119.535 120.400 -0.019 0.000 2.277 324 D HA -0.118 4.522 4.640 -0.000 0.000 0.167 324 D C -0.239 176.008 176.300 -0.089 0.000 0.974 324 D CA 0.923 54.897 54.000 -0.043 0.000 1.013 324 D CB -1.495 39.275 40.800 -0.050 0.000 1.086 324 D HN 0.402 nan 8.370 nan 0.000 0.498 325 D N 0.597 120.929 120.400 -0.113 0.000 2.455 325 D HA 0.276 4.916 4.640 -0.000 0.000 0.241 325 D C 0.209 176.261 176.300 -0.413 0.000 1.138 325 D CA 0.369 54.186 54.000 -0.306 0.000 0.877 325 D CB 1.008 41.635 40.800 -0.290 0.000 1.187 325 D HN -0.094 nan 8.370 nan 0.000 0.451 326 V N 3.742 123.311 119.914 -0.574 0.000 2.448 326 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 326 V C -0.400 175.340 176.094 -0.589 0.000 1.025 326 V CA -0.682 61.379 62.300 -0.398 0.000 0.859 326 V CB 0.791 32.508 31.823 -0.177 0.000 0.988 326 V HN 0.307 nan 8.190 nan 0.000 0.431 327 F N 1.014 120.997 119.950 0.055 0.000 2.579 327 F HA 0.624 5.151 4.527 -0.000 0.000 0.324 327 F C 0.599 176.429 175.800 0.050 0.000 1.058 327 F CA -0.818 57.214 58.000 0.052 0.000 0.944 327 F CB 2.042 41.079 39.000 0.063 0.000 1.245 327 F HN 0.268 nan 8.300 nan 0.000 0.477 328 T N 1.910 116.610 114.554 0.244 0.000 2.743 328 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 328 T C 0.187 174.947 174.700 0.100 0.000 0.972 328 T CA -0.597 61.580 62.100 0.128 0.000 0.967 328 T CB 0.939 69.851 68.868 0.074 0.000 0.926 328 T HN 0.751 nan 8.240 nan 0.000 0.459 329 A N 2.584 125.450 122.820 0.077 0.000 2.366 329 A HA 0.425 4.745 4.320 -0.000 0.000 0.250 329 A C 1.606 179.127 177.584 -0.105 0.000 1.099 329 A CA -0.470 51.575 52.037 0.013 0.000 0.794 329 A CB -0.053 19.001 19.000 0.090 0.000 1.056 329 A HN 0.836 nan 8.150 nan 0.000 0.499 330 L N 1.124 122.225 121.223 -0.203 0.000 2.131 330 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 330 L C 2.652 179.206 176.870 -0.526 0.000 1.092 330 L CA 2.769 57.417 54.840 -0.321 0.000 0.759 330 L CB -0.564 41.272 42.059 -0.371 0.000 0.903 330 L HN 0.855 nan 8.230 nan 0.000 0.435 331 S N -1.237 113.973 115.700 -0.816 0.000 2.447 331 S HA 0.085 4.555 4.470 -0.000 0.000 0.233 331 S C 1.728 176.055 174.600 -0.455 0.000 1.006 331 S CA 0.736 58.209 58.200 -1.212 0.000 0.957 331 S CB -0.435 62.273 63.200 -0.820 0.000 0.773 331 S HN 0.781 nan 8.310 nan 0.000 0.507 332 G N 0.361 109.018 108.800 -0.239 0.000 2.213 332 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 332 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 332 G C -0.216 174.649 174.900 -0.059 0.000 0.992 332 G CA 0.038 45.073 45.100 -0.109 0.000 0.632 332 G HN 0.604 nan 8.290 nan 0.000 0.511 333 E N 1.665 121.831 120.200 -0.056 0.000 2.366 333 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 333 E C 0.715 177.342 176.600 0.045 0.000 1.051 333 E CA 0.389 56.782 56.400 -0.012 0.000 0.884 333 E CB 0.683 30.363 29.700 -0.033 0.000 1.006 333 E HN 0.389 nan 8.360 nan 0.000 0.417 334 T N -1.209 113.371 114.554 0.044 0.000 2.856 334 T HA 0.428 4.778 4.350 -0.000 0.000 0.292 334 T C -0.160 174.608 174.700 0.113 0.000 0.980 334 T CA -0.887 61.256 62.100 0.073 0.000 1.091 334 T CB 0.835 69.726 68.868 0.039 0.000 0.936 334 T HN 0.105 nan 8.240 nan 0.000 0.503 335 V N 2.987 123.004 119.914 0.171 0.000 2.444 335 V HA 0.404 4.524 4.120 -0.000 0.000 0.294 335 V C 0.130 176.337 176.094 0.188 0.000 1.022 335 V CA -0.928 61.515 62.300 0.239 0.000 0.850 335 V CB 1.452 33.496 31.823 0.369 0.000 0.992 335 V HN 1.040 nan 8.190 nan 0.000 0.426 336 E N 3.671 123.961 120.200 0.150 0.000 2.229 336 E HA 0.421 4.771 4.350 -0.000 0.000 0.283 336 E C -1.125 175.552 176.600 0.129 0.000 1.030 336 E CA -0.428 56.028 56.400 0.094 0.000 0.836 336 E CB 1.583 31.323 29.700 0.067 0.000 1.068 336 E HN 0.506 nan 8.360 nan 0.000 0.401 337 V N 6.971 126.956 119.914 0.118 0.000 2.368 337 V HA 0.075 4.195 4.120 -0.000 0.000 0.266 337 V C 0.817 176.952 176.094 0.068 0.000 1.045 337 V CA -0.277 62.098 62.300 0.126 0.000 0.899 337 V CB 1.189 33.142 31.823 0.217 0.000 1.006 337 V HN 0.877 nan 8.190 nan 0.000 0.470 338 M N 2.849 122.480 119.600 0.053 0.000 2.367 338 M HA 0.294 4.774 4.480 -0.000 0.000 0.256 338 M C 0.390 176.665 176.300 -0.042 0.000 1.091 338 M CA 0.420 55.737 55.300 0.029 0.000 1.049 338 M CB -0.255 32.387 32.600 0.070 0.000 1.406 338 M HN 0.664 nan 8.290 nan 0.000 0.498 339 N N 0.319 118.963 118.700 -0.093 0.000 2.549 339 N HA 0.134 4.874 4.740 -0.000 0.000 0.290 339 N C 0.438 175.879 175.510 -0.114 0.000 1.122 339 N CA 0.168 53.090 53.050 -0.213 0.000 0.885 339 N CB 1.317 39.423 38.487 -0.635 0.000 1.455 339 N HN 0.063 nan 8.380 nan 0.000 0.521 340 T N -0.915 113.609 114.554 -0.049 0.000 3.072 340 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 340 T C 0.990 175.670 174.700 -0.033 0.000 1.127 340 T CA 0.775 62.874 62.100 -0.001 0.000 1.107 340 T CB 0.082 68.988 68.868 0.063 0.000 0.910 340 T HN 0.314 nan 8.240 nan 0.000 0.513 341 D N 1.752 122.108 120.400 -0.074 0.000 2.355 341 D HA 0.206 4.846 4.640 -0.000 0.000 0.218 341 D C 1.269 177.526 176.300 -0.071 0.000 1.004 341 D CA 0.200 54.155 54.000 -0.074 0.000 0.880 341 D CB -0.299 40.450 40.800 -0.084 0.000 0.911 341 D HN 0.543 nan 8.370 nan 0.000 0.528 342 A N 1.117 123.884 122.820 -0.089 0.000 3.197 342 A HA 0.109 4.429 4.320 -0.000 0.000 0.263 342 A C 1.470 179.017 177.584 -0.061 0.000 1.524 342 A CA -0.275 51.723 52.037 -0.065 0.000 1.176 342 A CB -0.351 18.608 19.000 -0.068 0.000 1.096 342 A HN 0.186 nan 8.150 nan 0.000 0.655 343 E N 0.111 120.289 120.200 -0.037 0.000 2.230 343 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 343 E C 1.528 178.125 176.600 -0.005 0.000 0.987 343 E CA 1.251 57.638 56.400 -0.023 0.000 0.841 343 E CB -0.797 28.893 29.700 -0.017 0.000 0.783 343 E HN 0.371 nan 8.360 nan 0.000 0.481 344 G N 2.874 111.678 108.800 0.007 0.000 2.421 344 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 344 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 344 G C 1.883 176.816 174.900 0.054 0.000 1.171 344 G CA 1.391 46.516 45.100 0.043 0.000 0.775 344 G HN 0.447 nan 8.290 nan 0.000 0.543 345 R N 0.301 120.815 120.500 0.024 0.000 2.152 345 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 345 R C 2.297 178.676 176.300 0.131 0.000 1.117 345 R CA 1.086 57.221 56.100 0.058 0.000 0.981 345 R CB -0.632 29.634 30.300 -0.057 0.000 0.870 345 R HN 0.395 nan 8.270 nan 0.000 0.451 346 L N 1.594 122.845 121.223 0.046 0.000 2.044 346 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 346 L C 2.743 179.639 176.870 0.043 0.000 1.075 346 L CA 1.165 56.054 54.840 0.083 0.000 0.747 346 L CB -0.504 41.572 42.059 0.028 0.000 0.903 346 L HN 0.151 nan 8.230 nan 0.000 0.435 347 V N -2.623 117.317 119.914 0.044 0.000 2.548 347 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 347 V C 2.206 178.345 176.094 0.076 0.000 1.055 347 V CA 1.211 63.545 62.300 0.058 0.000 1.065 347 V CB -0.626 31.233 31.823 0.060 0.000 0.681 347 V HN 0.327 nan 8.190 nan 0.000 0.462 348 L N 0.683 121.955 121.223 0.082 0.000 2.093 348 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 348 L C 3.048 179.944 176.870 0.044 0.000 1.085 348 L CA 1.497 56.400 54.840 0.105 0.000 0.755 348 L CB -0.847 41.292 42.059 0.134 0.000 0.904 348 L HN 0.417 nan 8.230 nan 0.000 0.435 349 A N 0.004 122.762 122.820 -0.104 0.000 1.883 349 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 349 A C 1.946 179.282 177.584 -0.414 0.000 1.186 349 A CA 2.230 53.919 52.037 -0.580 0.000 0.624 349 A CB -0.584 17.733 19.000 -1.138 0.000 0.822 349 A HN 0.338 nan 8.150 nan 0.000 0.444 350 D N -0.358 119.942 120.400 -0.166 0.000 2.144 350 D HA 0.017 4.657 4.640 -0.000 0.000 0.200 350 D C 2.218 178.677 176.300 0.263 0.000 0.978 350 D CA 1.437 55.464 54.000 0.045 0.000 0.833 350 D CB -0.334 40.561 40.800 0.158 0.000 0.961 350 D HN 0.416 nan 8.370 nan 0.000 0.470 351 A N 0.261 123.229 122.820 0.247 0.000 1.897 351 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 351 A C 2.475 180.247 177.584 0.314 0.000 1.181 351 A CA 0.921 53.148 52.037 0.317 0.000 0.620 351 A CB -0.634 18.502 19.000 0.226 0.000 0.821 351 A HN 0.129 nan 8.150 nan 0.000 0.443 352 V N -1.289 118.767 119.914 0.237 0.000 2.295 352 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 352 V C 2.264 178.506 176.094 0.246 0.000 1.049 352 V CA 2.124 64.553 62.300 0.215 0.000 1.024 352 V CB -0.873 31.106 31.823 0.260 0.000 0.648 352 V HN 0.622 nan 8.190 nan 0.000 0.447 353 F N -0.183 119.869 119.950 0.169 0.000 2.134 353 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 353 F C 2.294 178.187 175.800 0.155 0.000 1.097 353 F CA 1.975 60.072 58.000 0.162 0.000 1.264 353 F CB -0.436 38.667 39.000 0.173 0.000 1.001 353 F HN 0.264 nan 8.300 nan 0.000 0.479 354 Y N 0.575 120.995 120.300 0.201 0.000 2.200 354 Y HA -0.108 4.441 4.550 -0.000 0.000 0.290 354 Y C 2.303 178.312 175.900 0.182 0.000 1.137 354 Y CA 1.390 59.596 58.100 0.177 0.000 1.163 354 Y CB -0.898 37.787 38.460 0.374 0.000 0.988 354 Y HN 0.058 nan 8.280 nan 0.000 0.518 355 A N 0.174 123.084 122.820 0.151 0.000 1.972 355 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 355 A C 2.042 179.636 177.584 0.015 0.000 1.169 355 A CA 1.817 53.899 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 0.557 nan 8.150 nan 0.000 0.446 356 N N -0.140 118.512 118.700 -0.080 0.000 2.459 356 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 356 N C 1.749 177.136 175.510 -0.206 0.000 1.046 356 N CA 0.885 53.849 53.050 -0.143 0.000 0.904 356 N CB -0.204 38.165 38.487 -0.197 0.000 0.964 356 N HN 0.501 nan 8.380 nan 0.000 0.444 357 Q N -0.886 118.741 119.800 -0.288 0.000 2.170 357 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 357 Q C 0.934 176.737 176.000 -0.328 0.000 0.976 357 Q CA 0.994 56.583 55.803 -0.356 0.000 0.858 357 Q CB -0.328 28.130 28.738 -0.466 0.000 0.907 357 Q HN 0.617 nan 8.270 nan 0.000 0.433 358 Y N 1.172 121.328 120.300 -0.240 0.000 2.632 358 Y HA -0.038 4.511 4.550 -0.000 0.000 0.301 358 Y C 0.317 176.145 175.900 -0.119 0.000 1.172 358 Y CA 0.260 58.259 58.100 -0.168 0.000 1.328 358 Y CB -0.060 38.305 38.460 -0.160 0.000 1.016 358 Y HN 0.173 nan 8.280 nan 0.000 0.529 359 Q N -0.187 119.605 119.800 -0.012 0.000 2.453 359 Q HA -0.193 4.147 4.340 -0.000 0.000 0.350 359 Q C -2.618 173.386 176.000 0.007 0.000 1.447 359 Q CA -0.344 55.444 55.803 -0.025 0.000 0.968 359 Q CB -1.332 27.382 28.738 -0.040 0.000 1.175 359 Q HN 0.264 nan 8.270 nan 0.000 0.354 360 P HA 0.064 nan 4.420 nan 0.000 0.279 360 P C 0.543 177.855 177.300 0.021 0.000 1.252 360 P CA -0.207 62.906 63.100 0.020 0.000 0.811 360 P CB 1.053 32.760 31.700 0.011 0.000 1.035 361 S N 0.075 115.800 115.700 0.042 0.000 2.406 361 S HA 0.072 4.541 4.470 -0.000 0.000 0.228 361 S C 0.734 175.373 174.600 0.066 0.000 1.020 361 S CA 0.553 58.786 58.200 0.054 0.000 0.965 361 S CB -0.319 62.925 63.200 0.073 0.000 0.798 361 S HN 0.394 nan 8.310 nan 0.000 0.488 362 V N 0.433 120.390 119.914 0.072 0.000 3.048 362 V HA 0.552 4.671 4.120 -0.000 0.000 0.303 362 V C -1.991 174.104 176.094 0.001 0.000 1.214 362 V CA -1.213 61.118 62.300 0.051 0.000 0.984 362 V CB 2.168 34.052 31.823 0.102 0.000 1.054 362 V HN 0.434 nan 8.190 nan 0.000 0.430 363 I N 6.281 126.799 120.570 -0.087 0.000 2.378 363 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 363 I C -0.349 175.642 176.117 -0.209 0.000 0.992 363 I CA -0.390 60.792 61.300 -0.198 0.000 1.154 363 I CB 1.843 39.587 38.000 -0.427 0.000 1.315 363 I HN 0.462 nan 8.210 nan 0.000 0.448 364 M N 5.800 125.343 119.600 -0.094 0.000 2.190 364 M HA 0.309 4.788 4.480 -0.000 0.000 0.312 364 M C -1.296 174.945 176.300 -0.099 0.000 0.990 364 M CA -0.682 54.562 55.300 -0.092 0.000 0.927 364 M CB 1.866 34.473 32.600 0.010 0.000 1.571 364 M HN 0.535 nan 8.290 nan 0.000 0.427 365 D N 1.664 121.992 120.400 -0.120 0.000 2.252 365 D HA 0.675 5.315 4.640 -0.000 0.000 0.245 365 D C -1.402 174.787 176.300 -0.185 0.000 1.009 365 D CA -0.396 53.620 54.000 0.028 0.000 0.870 365 D CB 1.207 42.170 40.800 0.272 0.000 1.251 365 D HN 0.282 nan 8.370 nan 0.000 0.460 366 F N 0.953 121.071 119.950 0.280 0.000 2.507 366 F HA 0.719 5.245 4.527 -0.000 0.000 0.328 366 F C -0.013 175.905 175.800 0.196 0.000 1.136 366 F CA -0.745 57.397 58.000 0.237 0.000 0.930 366 F CB 2.328 41.422 39.000 0.156 0.000 1.166 366 F HN 0.688 nan 8.300 nan 0.000 0.436 367 A N 0.778 123.787 122.820 0.316 0.000 2.566 367 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 367 A C -0.504 177.195 177.584 0.191 0.000 1.059 367 A CA -0.878 51.308 52.037 0.248 0.000 0.691 367 A CB 1.071 20.235 19.000 0.274 0.000 1.282 367 A HN 0.703 nan 8.150 nan 0.000 0.401 368 T N 1.588 116.231 114.554 0.148 0.000 3.414 368 T HA 0.442 4.792 4.350 -0.000 0.000 0.304 368 T C 0.870 175.633 174.700 0.104 0.000 1.241 368 T CA -0.321 61.844 62.100 0.108 0.000 1.076 368 T CB -0.607 68.308 68.868 0.078 0.000 1.134 368 T HN 0.463 nan 8.240 nan 0.000 0.759 369 L N 1.720 123.024 121.223 0.134 0.000 2.115 369 L HA 0.186 4.526 4.340 -0.000 0.000 0.200 369 L C 1.026 177.955 176.870 0.098 0.000 1.094 369 L CA 0.604 55.523 54.840 0.132 0.000 0.769 369 L CB -0.220 41.959 42.059 0.200 0.000 0.931 369 L HN 0.508 nan 8.230 nan 0.000 0.455 370 T N -1.095 113.527 114.554 0.115 0.000 2.855 370 T HA 0.350 4.700 4.350 -0.000 0.000 0.281 370 T C 0.823 175.571 174.700 0.079 0.000 1.007 370 T CA -0.193 61.966 62.100 0.099 0.000 1.009 370 T CB 1.871 70.814 68.868 0.125 0.000 0.983 370 T HN 0.291 nan 8.240 nan 0.000 0.455 371 G N 1.062 109.898 108.800 0.059 0.000 2.422 371 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.218 371 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.218 371 G C 1.630 176.563 174.900 0.054 0.000 1.140 371 G CA 0.616 45.744 45.100 0.046 0.000 0.775 371 G HN 0.824 nan 8.290 nan 0.000 0.545 372 A N 1.119 123.980 122.820 0.068 0.000 1.972 372 A HA 0.302 4.622 4.320 -0.000 0.000 0.219 372 A C 2.747 180.385 177.584 0.091 0.000 1.169 372 A CA 1.994 54.075 52.037 0.073 0.000 0.635 372 A CB -0.564 18.484 19.000 0.079 0.000 0.810 372 A HN 0.676 nan 8.150 nan 0.000 0.446 373 A N 0.041 122.931 122.820 0.116 0.000 1.930 373 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 373 A C 2.066 179.697 177.584 0.078 0.000 1.175 373 A CA 1.455 53.571 52.037 0.131 0.000 0.627 373 A CB -0.542 18.562 19.000 0.174 0.000 0.815 373 A HN 0.509 nan 8.150 nan 0.000 0.443 374 I N -0.435 120.168 120.570 0.056 0.000 2.252 374 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 374 I C 2.243 178.374 176.117 0.024 0.000 1.102 374 I CA 0.948 62.264 61.300 0.028 0.000 1.385 374 I CB -0.315 37.695 38.000 0.016 0.000 1.064 374 I HN 0.132 nan 8.210 nan 0.000 0.414 375 V N 1.129 121.062 119.914 0.030 0.000 2.407 375 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 375 V C 2.683 178.790 176.094 0.021 0.000 1.055 375 V CA 1.929 64.243 62.300 0.024 0.000 1.049 375 V CB -1.065 30.774 31.823 0.027 0.000 0.662 375 V HN 0.481 nan 8.190 nan 0.000 0.455 376 A N -0.253 122.588 122.820 0.034 0.000 1.841 376 A HA -0.032 4.287 4.320 -0.000 0.000 0.214 376 A C 2.038 179.625 177.584 0.005 0.000 1.195 376 A CA 1.689 53.743 52.037 0.027 0.000 0.611 376 A CB -0.320 18.712 19.000 0.053 0.000 0.835 376 A HN 0.499 nan 8.150 nan 0.000 0.443 377 L N -1.781 119.450 121.223 0.013 0.000 2.731 377 L HA 0.413 4.752 4.340 -0.000 0.000 0.240 377 L C 1.025 177.894 176.870 -0.001 0.000 1.120 377 L CA 0.221 55.060 54.840 -0.002 0.000 0.913 377 L CB -0.061 42.021 42.059 0.037 0.000 1.213 377 L HN 0.675 nan 8.230 nan 0.000 0.515 378 G N 0.803 109.603 108.800 0.001 0.000 2.712 378 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.683 378 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.683 378 G C -0.205 174.688 174.900 -0.013 0.000 1.320 378 G CA -0.033 45.064 45.100 -0.005 0.000 0.847 378 G HN 0.208 nan 8.290 nan 0.000 0.553 379 D N -0.588 119.798 120.400 -0.024 0.000 2.317 379 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 379 D C 1.825 178.071 176.300 -0.089 0.000 0.966 379 D CA 1.641 55.612 54.000 -0.048 0.000 0.876 379 D CB 0.156 40.932 40.800 -0.041 0.000 0.927 379 D HN 0.494 nan 8.370 nan 0.000 0.519 380 D N -1.048 119.314 120.400 -0.065 0.000 2.369 380 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 380 D C -0.147 176.107 176.300 -0.078 0.000 1.077 380 D CA -0.019 53.931 54.000 -0.083 0.000 0.842 380 D CB 0.029 40.822 40.800 -0.012 0.000 0.947 380 D HN 0.051 nan 8.370 nan 0.000 0.509 381 K N 0.164 120.540 120.400 -0.040 0.000 2.318 381 K HA 0.742 5.062 4.320 -0.000 0.000 0.249 381 K C -0.881 175.728 176.600 0.013 0.000 0.942 381 K CA -1.017 55.313 56.287 0.072 0.000 0.808 381 K CB 2.668 35.305 32.500 0.228 0.000 1.189 381 K HN 0.015 nan 8.250 nan 0.000 0.428 382 A N 1.184 124.066 122.820 0.104 0.000 2.303 382 A HA 0.710 5.030 4.320 -0.000 0.000 0.317 382 A C -0.667 177.013 177.584 0.161 0.000 1.149 382 A CA -0.632 51.485 52.037 0.134 0.000 0.822 382 A CB 0.943 20.131 19.000 0.313 0.000 1.131 382 A HN 0.736 nan 8.150 nan 0.000 0.493 383 A N 1.100 123.993 122.820 0.121 0.000 2.274 383 A HA 0.687 5.007 4.320 -0.000 0.000 0.309 383 A C 0.235 177.771 177.584 -0.080 0.000 1.226 383 A CA 0.174 52.208 52.037 -0.004 0.000 0.853 383 A CB 0.293 19.313 19.000 0.033 0.000 1.146 383 A HN 2.026 nan 8.150 nan 0.000 0.518 384 A N 2.207 124.863 122.820 -0.274 0.000 2.342 384 A HA 0.842 5.162 4.320 -0.000 0.000 0.323 384 A C -1.078 176.161 177.584 -0.576 0.000 1.125 384 A CA -0.376 51.469 52.037 -0.320 0.000 0.785 384 A CB 0.466 19.383 19.000 -0.139 0.000 1.221 384 A HN 0.696 nan 8.150 nan 0.000 0.463 385 F N 0.733 120.554 119.950 -0.215 0.000 2.529 385 F HA 0.518 5.045 4.527 -0.000 0.000 0.320 385 F C 0.214 175.912 175.800 -0.170 0.000 1.118 385 F CA -0.549 57.382 58.000 -0.115 0.000 0.915 385 F CB 2.335 41.326 39.000 -0.014 0.000 1.161 385 F HN 0.706 nan 8.300 nan 0.000 0.445 386 E N 0.383 120.605 120.200 0.038 0.000 2.202 386 E HA 0.652 5.002 4.350 -0.000 0.000 0.272 386 E C -0.996 175.609 176.600 0.009 0.000 0.951 386 E CA -0.909 55.485 56.400 -0.011 0.000 0.813 386 E CB 2.043 31.725 29.700 -0.030 0.000 1.151 386 E HN 0.338 nan 8.360 nan 0.000 0.398 387 S N 2.756 118.456 115.700 -0.001 0.000 2.775 387 S HA 0.351 4.821 4.470 -0.000 0.000 0.277 387 S C -0.870 173.743 174.600 0.022 0.000 1.156 387 S CA -0.425 57.773 58.200 -0.003 0.000 1.081 387 S CB -0.907 62.265 63.200 -0.047 0.000 1.054 387 S HN 0.760 nan 8.310 nan 0.000 0.482 388 N N 2.004 120.712 118.700 0.013 0.000 2.741 388 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 388 N C -0.447 175.078 175.510 0.024 0.000 1.115 388 N CA 1.059 54.120 53.050 0.017 0.000 0.724 388 N CB -1.374 37.123 38.487 0.017 0.000 1.090 388 N HN 0.635 nan 8.380 nan 0.000 0.558 389 S N -2.117 113.595 115.700 0.020 0.000 2.598 389 S HA 0.286 4.756 4.470 -0.000 0.000 0.209 389 S C 0.561 175.166 174.600 0.009 0.000 1.029 389 S CA -0.875 57.337 58.200 0.020 0.000 1.172 389 S CB 0.999 64.208 63.200 0.016 0.000 1.427 389 S HN 0.267 nan 8.310 nan 0.000 0.418 390 K N 0.971 121.379 120.400 0.014 0.000 2.097 390 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 390 K C 1.538 178.151 176.600 0.021 0.000 1.049 390 K CA 1.721 58.015 56.287 0.012 0.000 0.933 390 K CB -0.179 32.330 32.500 0.015 0.000 0.717 390 K HN 0.432 nan 8.250 nan 0.000 0.442 391 V N 1.291 121.227 119.914 0.035 0.000 2.283 391 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 391 V C 2.173 178.311 176.094 0.073 0.000 1.039 391 V CA 1.626 63.957 62.300 0.053 0.000 1.016 391 V CB -0.297 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 -0.333 120.286 120.570 0.081 0.000 2.286 392 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 392 I C 2.383 178.505 176.117 0.008 0.000 1.115 392 I CA 1.279 62.640 61.300 0.102 0.000 1.392 392 I CB -0.354 37.704 38.000 0.096 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.143 122.355 121.223 -0.018 0.000 2.017 393 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 393 L C 2.071 178.939 176.870 -0.003 0.000 1.073 393 L CA 1.969 56.786 54.840 -0.038 0.000 0.745 393 L CB -0.841 41.185 42.059 -0.056 0.000 0.894 393 L HN 0.155 nan 8.230 nan 0.000 0.432 394 N N 0.168 118.878 118.700 0.017 0.000 2.149 394 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 394 N C 1.478 177.015 175.510 0.044 0.000 1.019 394 N CA 1.539 54.606 53.050 0.028 0.000 0.857 394 N CB -0.398 38.109 38.487 0.034 0.000 0.997 394 N HN 0.448 nan 8.380 nan 0.000 0.426 395 D N 0.179 120.626 120.400 0.078 0.000 2.117 395 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 395 D C 2.014 178.381 176.300 0.112 0.000 0.987 395 D CA 0.693 54.770 54.000 0.129 0.000 0.829 395 D CB -0.213 40.734 40.800 0.245 0.000 0.961 395 D HN 0.321 nan 8.370 nan 0.000 0.460 396 I N 0.532 121.130 120.570 0.048 0.000 2.353 396 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 396 I C 2.352 178.466 176.117 -0.005 0.000 1.119 396 I CA 0.498 61.797 61.300 -0.000 0.000 1.417 396 I CB -0.061 37.900 38.000 -0.066 0.000 1.078 396 I HN -0.054 nan 8.210 nan 0.000 0.421 397 L N -0.118 121.099 121.223 -0.010 0.000 2.131 397 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 397 L C 2.664 179.497 176.870 -0.062 0.000 1.092 397 L CA 1.062 55.866 54.840 -0.060 0.000 0.759 397 L CB -0.573 41.453 42.059 -0.055 0.000 0.903 397 L HN 0.332 nan 8.230 nan 0.000 0.435 398 Q N 0.086 119.877 119.800 -0.015 0.000 2.049 398 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 398 Q C 2.375 178.367 176.000 -0.014 0.000 0.971 398 Q CA 1.540 57.339 55.803 -0.006 0.000 0.833 398 Q CB -0.123 28.627 28.738 0.021 0.000 0.896 398 Q HN 0.519 nan 8.270 nan 0.000 0.434 399 I N 1.007 121.580 120.570 0.004 0.000 2.163 399 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 399 I C 2.529 178.613 176.117 -0.055 0.000 1.085 399 I CA 1.535 62.831 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 0.197 nan 8.210 nan 0.000 0.408 400 S N 0.374 116.031 115.700 -0.073 0.000 2.368 400 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 400 S C 2.125 176.669 174.600 -0.093 0.000 1.030 400 S CA 1.399 59.531 58.200 -0.114 0.000 0.999 400 S CB -0.907 62.207 63.200 -0.143 0.000 0.844 400 S HN 0.560 nan 8.310 nan 0.000 0.459 401 S N 1.433 117.082 115.700 -0.084 0.000 2.474 401 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 401 S C 1.549 176.142 174.600 -0.012 0.000 0.997 401 S CA 0.857 59.029 58.200 -0.045 0.000 0.949 401 S CB -0.505 62.669 63.200 -0.043 0.000 0.766 401 S HN 0.724 nan 8.310 nan 0.000 0.517 402 E N 0.715 120.888 120.200 -0.045 0.000 2.400 402 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 402 E C 1.126 177.624 176.600 -0.169 0.000 1.012 402 E CA 0.695 57.049 56.400 -0.077 0.000 0.875 402 E CB 0.499 30.141 29.700 -0.098 0.000 0.859 402 E HN 0.633 nan 8.360 nan 0.000 0.498 403 V N -1.762 118.073 119.914 -0.131 0.000 3.043 403 V HA 0.227 4.347 4.120 -0.000 0.000 0.357 403 V C -0.172 176.013 176.094 0.151 0.000 1.372 403 V CA -0.093 62.130 62.300 -0.127 0.000 1.214 403 V CB -0.175 31.552 31.823 -0.161 0.000 1.224 403 V HN 0.076 nan 8.190 nan 0.000 0.507 404 D N 1.033 121.538 120.400 0.175 0.000 2.723 404 D HA -0.212 4.428 4.640 -0.000 0.000 0.236 404 D C 0.018 176.389 176.300 0.119 0.000 1.138 404 D CA 1.379 55.493 54.000 0.190 0.000 0.676 404 D CB -1.040 39.921 40.800 0.268 0.000 1.069 404 D HN 0.859 nan 8.370 nan 0.000 0.430 405 E N 0.340 120.553 120.200 0.023 0.000 2.220 405 E HA 0.278 4.627 4.350 -0.000 0.000 0.256 405 E C 0.034 176.672 176.600 0.062 0.000 0.881 405 E CA -0.709 55.664 56.400 -0.046 0.000 0.766 405 E CB 1.132 30.555 29.700 -0.462 0.000 1.187 405 E HN 0.276 nan 8.360 nan 0.000 0.419 406 M N 3.287 123.056 119.600 0.281 0.000 2.220 406 M HA 0.196 4.676 4.480 -0.000 0.000 0.343 406 M C -0.710 175.682 176.300 0.153 0.000 1.470 406 M CA -0.117 55.290 55.300 0.178 0.000 1.161 406 M CB 0.365 33.162 32.600 0.327 0.000 1.737 406 M HN 0.136 nan 8.290 nan 0.000 0.464 407 V N 4.982 124.760 119.914 -0.227 0.000 2.638 407 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 407 V C -0.885 174.884 176.094 -0.541 0.000 1.052 407 V CA -0.666 61.550 62.300 -0.139 0.000 0.885 407 V CB 1.845 33.660 31.823 -0.014 0.000 0.999 407 V HN 0.587 nan 8.190 nan 0.000 0.424 408 F N 1.077 121.055 119.950 0.046 0.000 2.599 408 F HA 0.501 5.028 4.527 -0.000 0.000 0.311 408 F C 0.205 175.943 175.800 -0.103 0.000 1.076 408 F CA -0.731 57.261 58.000 -0.014 0.000 0.937 408 F CB 1.933 40.925 39.000 -0.013 0.000 1.282 408 F HN 0.475 nan 8.300 nan 0.000 0.460 409 E N 2.696 122.940 120.200 0.074 0.000 2.313 409 E HA 0.526 4.876 4.350 -0.000 0.000 0.276 409 E C -1.448 175.047 176.600 -0.175 0.000 1.031 409 E CA -0.252 56.081 56.400 -0.111 0.000 0.857 409 E CB 0.861 30.524 29.700 -0.061 0.000 1.040 409 E HN 0.545 nan 8.360 nan 0.000 0.408 410 L N 5.739 126.699 121.223 -0.438 0.000 2.354 410 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 410 L C -2.202 174.581 176.870 -0.145 0.000 1.005 410 L CA -2.247 52.397 54.840 -0.327 0.000 0.819 410 L CB 2.033 43.835 42.059 -0.428 0.000 1.311 410 L HN 0.526 nan 8.230 nan 0.000 0.423 411 P HA 0.389 nan 4.420 nan 0.000 0.282 411 P C -1.082 176.356 177.300 0.231 0.000 1.259 411 P CA -0.387 62.787 63.100 0.124 0.000 0.826 411 P CB 1.488 33.233 31.700 0.076 0.000 1.064 412 I N 1.396 122.064 120.570 0.164 0.000 2.390 412 I HA 0.273 4.443 4.170 -0.000 0.000 0.283 412 I C 1.053 177.197 176.117 0.046 0.000 1.016 412 I CA -0.347 61.011 61.300 0.097 0.000 1.151 412 I CB 1.565 39.595 38.000 0.051 0.000 1.293 412 I HN 0.353 nan 8.210 nan 0.000 0.458 413 T N 1.870 116.446 114.554 0.037 0.000 2.889 413 T HA 0.577 4.927 4.350 -0.000 0.000 0.278 413 T C 1.286 175.988 174.700 0.002 0.000 0.995 413 T CA -0.107 62.007 62.100 0.023 0.000 0.966 413 T CB 1.776 70.664 68.868 0.032 0.000 1.237 413 T HN 0.476 nan 8.240 nan 0.000 0.591 414 A N 0.438 123.260 122.820 0.002 0.000 1.978 414 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 414 A C 2.374 179.952 177.584 -0.010 0.000 1.170 414 A CA 2.365 54.397 52.037 -0.007 0.000 0.636 414 A CB -1.917 17.083 19.000 0.001 0.000 0.810 414 A HN 0.925 nan 8.150 nan 0.000 0.448 415 T N -0.009 114.551 114.554 0.010 0.000 2.652 415 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 415 T C 1.822 176.523 174.700 0.002 0.000 1.039 415 T CA 1.980 64.095 62.100 0.024 0.000 1.153 415 T CB -0.277 68.619 68.868 0.047 0.000 0.863 415 T HN 0.617 nan 8.240 nan 0.000 0.428 416 E N 0.548 120.744 120.200 -0.006 0.000 2.107 416 E HA 0.049 4.398 4.350 -0.000 0.000 0.191 416 E C 2.396 178.902 176.600 -0.157 0.000 0.982 416 E CA 0.664 57.035 56.400 -0.049 0.000 0.809 416 E CB -0.142 29.533 29.700 -0.042 0.000 0.756 416 E HN 0.301 nan 8.360 nan 0.000 0.459 417 R N -0.130 120.295 120.500 -0.124 0.000 2.120 417 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 417 R C 2.024 178.219 176.300 -0.175 0.000 1.123 417 R CA 1.198 57.212 56.100 -0.144 0.000 0.975 417 R CB -0.133 30.116 30.300 -0.085 0.000 0.866 417 R HN 0.170 nan 8.270 nan 0.000 0.446 418 A N 0.128 122.850 122.820 -0.163 0.000 1.943 418 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 418 A C 2.042 179.330 177.584 -0.493 0.000 1.181 418 A CA 1.218 53.123 52.037 -0.220 0.000 0.653 418 A CB -0.216 18.720 19.000 -0.107 0.000 0.833 418 A HN 0.384 nan 8.150 nan 0.000 0.451 419 S N 0.822 116.270 115.700 -0.421 0.000 2.453 419 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 419 S C 1.738 176.278 174.600 -0.101 0.000 1.005 419 S CA 0.958 58.877 58.200 -0.469 0.000 0.949 419 S CB -0.942 62.309 63.200 0.086 0.000 0.774 419 S HN 0.780 nan 8.310 nan 0.000 0.510 420 I N -1.322 119.105 120.570 -0.237 0.000 3.001 420 I HA 0.134 4.304 4.170 -0.000 0.000 0.268 420 I C 1.610 177.675 176.117 -0.087 0.000 1.267 420 I CA 0.877 62.043 61.300 -0.223 0.000 1.472 420 I CB -0.305 37.413 38.000 -0.470 0.000 1.089 420 I HN 0.079 nan 8.210 nan 0.000 0.468 421 K N 0.069 120.365 120.400 -0.174 0.000 2.358 421 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 421 K C -0.079 176.548 176.600 0.046 0.000 1.025 421 K CA -0.030 56.200 56.287 -0.096 0.000 1.104 421 K CB -0.000 32.420 32.500 -0.132 0.000 0.855 421 K HN 0.482 nan 8.250 nan 0.000 0.531 422 H N 0.756 119.870 119.070 0.074 0.000 3.220 422 H HA 0.101 4.657 4.556 -0.000 0.000 0.225 422 H C -0.362 175.004 175.328 0.064 0.000 1.869 422 H CA -0.446 55.640 56.048 0.064 0.000 1.428 422 H CB 0.207 30.012 29.762 0.072 0.000 1.792 422 H HN -0.076 nan 8.280 nan 0.000 0.595 423 S N 0.595 116.392 115.700 0.161 0.000 2.500 423 S HA 0.078 4.548 4.470 -0.000 0.000 0.301 423 S C 0.634 175.274 174.600 0.066 0.000 1.092 423 S CA -0.975 57.287 58.200 0.104 0.000 1.030 423 S CB 1.190 64.447 63.200 0.095 0.000 1.031 423 S HN 0.445 nan 8.310 nan 0.000 0.483 424 D N 3.290 123.715 120.400 0.043 0.000 2.363 424 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 424 D C 1.150 177.459 176.300 0.016 0.000 0.994 424 D CA 0.608 54.621 54.000 0.022 0.000 0.890 424 D CB 0.363 41.168 40.800 0.010 0.000 0.906 424 D HN 0.610 nan 8.370 nan 0.000 0.530 425 I N -1.186 119.395 120.570 0.019 0.000 4.228 425 I HA 0.222 4.392 4.170 -0.000 0.000 0.298 425 I C 0.253 176.377 176.117 0.011 0.000 1.206 425 I CA -0.005 61.300 61.300 0.007 0.000 1.322 425 I CB 0.579 38.576 38.000 -0.004 0.000 1.411 425 I HN -0.192 nan 8.210 nan 0.000 0.454 426 A N 0.276 123.110 122.820 0.024 0.000 2.261 426 A HA 0.342 4.662 4.320 -0.000 0.000 0.323 426 A C 0.328 177.930 177.584 0.030 0.000 1.107 426 A CA -0.270 51.785 52.037 0.029 0.000 0.883 426 A CB 0.385 19.413 19.000 0.048 0.000 1.251 426 A HN 0.299 nan 8.150 nan 0.000 0.502 427 D N -0.646 119.767 120.400 0.021 0.000 2.144 427 D HA 0.026 4.666 4.640 -0.000 0.000 0.200 427 D C 0.266 176.556 176.300 -0.017 0.000 0.978 427 D CA 1.510 55.506 54.000 -0.007 0.000 0.833 427 D CB -0.051 40.734 40.800 -0.026 0.000 0.961 427 D HN 0.378 nan 8.370 nan 0.000 0.470 428 L N -0.367 120.876 121.223 0.034 0.000 2.350 428 L HA 0.505 4.845 4.340 -0.000 0.000 0.260 428 L C -0.705 176.291 176.870 0.211 0.000 1.015 428 L CA -0.915 53.973 54.840 0.079 0.000 0.821 428 L CB 3.238 45.318 42.059 0.035 0.000 1.370 428 L HN -0.312 nan 8.230 nan 0.000 0.416 429 V N 1.335 121.424 119.914 0.292 0.000 2.769 429 V HA 0.369 4.489 4.120 -0.000 0.000 0.312 429 V C -0.003 176.329 176.094 0.396 0.000 1.061 429 V CA -0.473 62.008 62.300 0.303 0.000 0.931 429 V CB 2.041 34.006 31.823 0.238 0.000 1.010 429 V HN 0.967 nan 8.190 nan 0.000 0.433 430 N N 4.203 123.015 118.700 0.187 0.000 2.336 430 N HA 0.087 4.827 4.740 -0.000 0.000 0.189 430 N C 0.043 175.613 175.510 0.101 0.000 1.113 430 N CA 0.171 53.153 53.050 -0.114 0.000 0.858 430 N CB 0.075 38.404 38.487 -0.263 0.000 0.970 430 N HN 0.811 nan 8.380 nan 0.000 0.471 431 H N -1.056 117.979 119.070 -0.058 0.000 3.038 431 H HA 0.246 4.802 4.556 -0.000 0.000 0.362 431 H C -1.616 173.372 175.328 -0.566 0.000 1.167 431 H CA -0.332 55.500 56.048 -0.359 0.000 1.197 431 H CB 2.457 32.103 29.762 -0.193 0.000 1.840 431 H HN 0.017 nan 8.280 nan 0.000 0.540 432 T N 2.212 115.919 114.554 -1.412 0.000 2.885 432 T HA 0.206 4.556 4.350 -0.000 0.000 0.285 432 T C 0.560 174.758 174.700 -0.837 0.000 1.019 432 T CA -0.644 60.886 62.100 -0.951 0.000 1.010 432 T CB 0.890 69.215 68.868 -0.906 0.000 1.022 432 T HN 0.672 nan 8.240 nan 0.000 0.466 433 N N 2.237 120.702 118.700 -0.393 0.000 2.422 433 N HA 0.122 4.862 4.740 -0.000 0.000 0.181 433 N C 1.053 176.463 175.510 -0.167 0.000 1.080 433 N CA 0.102 53.021 53.050 -0.219 0.000 0.893 433 N CB 0.111 38.547 38.487 -0.085 0.000 0.973 433 N HN 0.755 nan 8.380 nan 0.000 0.456 434 G N 0.292 108.984 108.800 -0.180 0.000 2.653 434 G HA2 0.170 4.130 3.960 -0.000 0.000 0.265 434 G HA3 0.170 4.130 3.960 -0.000 0.000 0.265 434 G C 0.389 175.225 174.900 -0.107 0.000 1.237 434 G CA -0.265 44.772 45.100 -0.105 0.000 0.946 434 G HN -0.025 nan 8.290 nan 0.000 0.522 435 Q N -1.209 118.562 119.800 -0.048 0.000 2.189 435 Q HA 0.468 4.808 4.340 -0.000 0.000 0.193 435 Q C 0.941 176.942 176.000 0.001 0.000 1.034 435 Q CA 0.267 56.056 55.803 -0.024 0.000 1.062 435 Q CB 0.566 29.303 28.738 -0.002 0.000 1.118 435 Q HN 1.408 nan 8.270 nan 0.000 0.569 436 G N 0.702 109.521 108.800 0.031 0.000 2.256 436 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.272 436 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.272 436 G C 0.666 175.620 174.900 0.090 0.000 1.076 436 G CA 0.745 45.889 45.100 0.073 0.000 0.882 436 G HN 0.526 nan 8.290 nan 0.000 0.497 437 K N -0.255 120.176 120.400 0.053 0.000 2.148 437 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 437 K C 2.947 179.619 176.600 0.119 0.000 1.050 437 K CA 1.338 57.651 56.287 0.043 0.000 0.942 437 K CB -0.129 32.367 32.500 -0.006 0.000 0.724 437 K HN 0.587 nan 8.250 nan 0.000 0.446 438 A N 1.437 124.338 122.820 0.134 0.000 1.930 438 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 438 A C 2.069 179.684 177.584 0.050 0.000 1.175 438 A CA 1.137 53.270 52.037 0.160 0.000 0.627 438 A CB -0.533 18.637 19.000 0.284 0.000 0.815 438 A HN 0.146 nan 8.150 nan 0.000 0.443 439 L N -2.309 118.996 121.223 0.137 0.000 2.093 439 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 439 L C 2.475 179.330 176.870 -0.024 0.000 1.085 439 L CA 1.385 56.272 54.840 0.078 0.000 0.755 439 L CB -0.725 41.446 42.059 0.185 0.000 0.904 439 L HN 0.435 nan 8.230 nan 0.000 0.435 440 F N 1.473 121.380 119.950 -0.072 0.000 2.102 440 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 440 F C 2.544 178.295 175.800 -0.083 0.000 1.105 440 F CA 1.404 59.363 58.000 -0.069 0.000 1.239 440 F CB -0.238 38.724 39.000 -0.063 0.000 0.991 440 F HN -0.010 nan 8.300 nan 0.000 0.474 441 A N 0.379 123.281 122.820 0.137 0.000 1.908 441 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 441 A C 2.398 179.827 177.584 -0.259 0.000 1.181 441 A CA 2.007 54.046 52.037 0.003 0.000 0.627 441 A CB -1.616 17.399 19.000 0.025 0.000 0.818 441 A HN 0.535 nan 8.150 nan 0.000 0.445 442 A N -0.942 121.580 122.820 -0.496 0.000 1.902 442 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 442 A C 2.489 179.792 177.584 -0.468 0.000 1.181 442 A CA 2.164 53.743 52.037 -0.762 0.000 0.623 442 A CB -1.002 17.204 19.000 -1.324 0.000 0.818 442 A HN 0.587 nan 8.150 nan 0.000 0.443 443 S N -1.639 113.853 115.700 -0.347 0.000 2.382 443 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 443 S C 1.748 176.210 174.600 -0.230 0.000 1.027 443 S CA 1.619 59.656 58.200 -0.273 0.000 0.991 443 S CB -0.527 62.495 63.200 -0.298 0.000 0.823 443 S HN 0.546 nan 8.310 nan 0.000 0.469 444 F N 1.705 121.424 119.950 -0.385 0.000 2.102 444 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 444 F C 2.136 177.959 175.800 0.038 0.000 1.105 444 F CA 1.641 59.512 58.000 -0.214 0.000 1.239 444 F CB -0.454 38.420 39.000 -0.209 0.000 0.991 444 F HN 0.056 nan 8.300 nan 0.000 0.474 445 V N 0.049 120.016 119.914 0.090 0.000 2.307 445 V HA -0.296 3.823 4.120 -0.000 0.000 0.245 445 V C 2.474 178.576 176.094 0.013 0.000 1.045 445 V CA 2.317 64.644 62.300 0.044 0.000 1.024 445 V CB -1.366 30.338 31.823 -0.198 0.000 0.651 445 V HN 0.593 nan 8.190 nan 0.000 0.449 446 T N -2.356 112.050 114.554 -0.247 0.000 3.072 446 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 446 T C 1.673 176.328 174.700 -0.076 0.000 1.127 446 T CA 1.418 63.301 62.100 -0.362 0.000 1.107 446 T CB -0.597 67.996 68.868 -0.459 0.000 0.910 446 T HN 0.660 nan 8.240 nan 0.000 0.513 447 H N 0.561 119.540 119.070 -0.152 0.000 2.421 447 H HA 0.069 4.625 4.556 -0.000 0.000 0.298 447 H C 1.105 176.285 175.328 -0.247 0.000 1.087 447 H CA 1.260 57.146 56.048 -0.271 0.000 1.330 447 H CB -0.530 28.928 29.762 -0.506 0.000 1.388 447 H HN 0.470 nan 8.280 nan 0.000 0.526 448 F N 0.016 119.925 119.950 -0.069 0.000 2.811 448 F HA 0.046 4.573 4.527 -0.000 0.000 0.301 448 F C 2.307 178.174 175.800 0.112 0.000 1.151 448 F CA 0.688 58.703 58.000 0.026 0.000 1.412 448 F CB 0.091 39.159 39.000 0.112 0.000 1.113 448 F HN 0.276 nan 8.300 nan 0.000 0.579 449 S N -1.509 114.317 115.700 0.210 0.000 2.524 449 S HA 0.436 4.905 4.470 -0.000 0.000 0.216 449 S C 1.663 176.280 174.600 0.028 0.000 0.987 449 S CA 0.243 58.536 58.200 0.155 0.000 0.909 449 S CB -0.346 63.037 63.200 0.306 0.000 0.781 449 S HN 0.502 nan 8.310 nan 0.000 0.521 450 G N 2.225 110.992 108.800 -0.055 0.000 2.543 450 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.286 450 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.286 450 G C 0.374 175.237 174.900 -0.062 0.000 1.153 450 G CA 0.444 45.484 45.100 -0.099 0.000 0.968 450 G HN 0.389 nan 8.290 nan 0.000 0.544 451 Q N 1.182 120.957 119.800 -0.043 0.000 2.319 451 Q HA 0.202 4.542 4.340 -0.000 0.000 0.202 451 Q C 1.043 177.040 176.000 -0.005 0.000 0.896 451 Q CA 0.789 56.578 55.803 -0.025 0.000 0.942 451 Q CB 0.210 28.932 28.738 -0.027 0.000 1.083 451 Q HN 0.603 nan 8.270 nan 0.000 0.510 452 T N 3.875 118.428 114.554 -0.002 0.000 2.902 452 T HA 0.113 4.463 4.350 -0.000 0.000 0.301 452 T C -2.437 172.284 174.700 0.036 0.000 1.012 452 T CA -0.848 61.256 62.100 0.006 0.000 1.151 452 T CB 0.491 69.351 68.868 -0.013 0.000 0.946 452 T HN -0.009 nan 8.240 nan 0.000 0.542 453 P HA 0.020 nan 4.420 nan 0.000 0.258 453 P C -0.628 176.714 177.300 0.071 0.000 1.172 453 P CA 0.546 63.675 63.100 0.050 0.000 0.762 453 P CB 0.054 31.779 31.700 0.043 0.000 0.764 454 H N 3.198 122.251 119.070 -0.028 0.000 2.782 454 H HA 0.554 5.110 4.556 -0.000 0.000 0.347 454 H C -0.831 174.446 175.328 -0.085 0.000 1.038 454 H CA -0.897 55.126 56.048 -0.041 0.000 1.255 454 H CB 0.802 30.552 29.762 -0.020 0.000 1.623 454 H HN 0.231 nan 8.280 nan 0.000 0.525 455 I N 4.282 124.955 120.570 0.172 0.000 2.406 455 I HA 0.142 4.311 4.170 -0.000 0.000 0.290 455 I C -0.660 175.356 176.117 -0.167 0.000 0.999 455 I CA -0.709 60.511 61.300 -0.135 0.000 1.124 455 I CB 1.492 39.242 38.000 -0.416 0.000 1.289 455 I HN 0.627 nan 8.210 nan 0.000 0.441 456 H N 6.502 125.379 119.070 -0.321 0.000 2.476 456 H HA 0.503 5.059 4.556 -0.000 0.000 0.328 456 H C -1.696 173.452 175.328 -0.300 0.000 1.073 456 H CA -0.551 55.363 56.048 -0.223 0.000 1.229 456 H CB 0.802 30.481 29.762 -0.138 0.000 1.432 456 H HN 0.289 nan 8.280 nan 0.000 0.477 457 F N 3.779 123.443 119.950 -0.476 0.000 2.347 457 F HA 0.177 4.704 4.527 -0.000 0.000 0.366 457 F C 0.108 175.689 175.800 -0.365 0.000 1.107 457 F CA -0.898 56.898 58.000 -0.340 0.000 1.058 457 F CB 1.044 39.904 39.000 -0.233 0.000 1.236 457 F HN 0.550 nan 8.300 nan 0.000 0.456 458 D N 5.118 125.463 120.400 -0.090 0.000 2.411 458 D HA 0.196 4.836 4.640 -0.000 0.000 0.225 458 D C 0.533 176.913 176.300 0.132 0.000 1.156 458 D CA -0.021 54.011 54.000 0.053 0.000 0.874 458 D CB 0.601 41.534 40.800 0.220 0.000 1.034 458 D HN 0.596 nan 8.370 nan 0.000 0.502 459 I N 0.695 121.346 120.570 0.135 0.000 3.805 459 I HA 0.376 4.546 4.170 -0.000 0.000 0.337 459 I C 1.452 177.583 176.117 0.024 0.000 1.539 459 I CA -0.667 60.686 61.300 0.088 0.000 1.176 459 I CB 0.670 38.772 38.000 0.170 0.000 1.248 459 I HN 0.157 nan 8.210 nan 0.000 0.437 460 A N 1.713 124.559 122.820 0.044 0.000 1.940 460 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 460 A C 2.197 179.767 177.584 -0.023 0.000 1.176 460 A CA 2.057 54.111 52.037 0.027 0.000 0.631 460 A CB -1.029 18.002 19.000 0.051 0.000 0.814 460 A HN 0.590 nan 8.150 nan 0.000 0.446 461 G N -0.396 108.371 108.800 -0.057 0.000 2.518 461 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 461 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 461 G C -0.299 174.482 174.900 -0.199 0.000 1.226 461 G CA 0.963 46.001 45.100 -0.102 0.000 0.822 461 G HN 0.522 nan 8.290 nan 0.000 0.546 462 P HA 0.152 nan 4.420 nan 0.000 0.241 462 P C 1.543 178.542 177.300 -0.502 0.000 1.191 462 P CA 1.151 63.863 63.100 -0.646 0.000 0.771 462 P CB 0.255 31.057 31.700 -1.495 0.000 0.929 463 A N 0.289 122.947 122.820 -0.270 0.000 2.067 463 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 463 A C 1.207 178.679 177.584 -0.187 0.000 1.158 463 A CA 1.493 53.459 52.037 -0.119 0.000 0.661 463 A CB -1.101 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 -4.419 109.997 114.554 -0.231 0.000 2.906 464 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 464 T C -0.635 173.942 174.700 -0.205 0.000 1.061 464 T CA -0.175 61.741 62.100 -0.306 0.000 1.000 464 T CB 1.838 70.458 68.868 -0.414 0.000 1.103 464 T HN 0.080 nan 8.240 nan 0.000 0.486 465 T N 0.943 115.388 114.554 -0.182 0.000 2.876 465 T HA 0.456 4.806 4.350 -0.000 0.000 0.289 465 T C 0.240 174.894 174.700 -0.077 0.000 1.014 465 T CA -0.737 61.297 62.100 -0.111 0.000 0.986 465 T CB 0.976 69.789 68.868 -0.091 0.000 1.021 465 T HN 0.776 nan 8.240 nan 0.000 0.458 466 N N 2.610 121.284 118.700 -0.043 0.000 2.235 466 N HA 0.180 4.920 4.740 -0.000 0.000 0.209 466 N C -0.341 175.167 175.510 -0.003 0.000 1.122 466 N CA -0.344 52.699 53.050 -0.012 0.000 0.845 466 N CB 0.133 38.620 38.487 -0.001 0.000 1.004 466 N HN 0.382 nan 8.380 nan 0.000 0.499 467 K N 0.355 120.747 120.400 -0.013 0.000 2.482 467 K HA 0.685 5.005 4.320 -0.000 0.000 0.251 467 K C -1.217 175.377 176.600 -0.009 0.000 0.936 467 K CA -0.599 55.685 56.287 -0.005 0.000 0.791 467 K CB 2.017 34.511 32.500 -0.009 0.000 1.213 467 K HN 0.104 nan 8.250 nan 0.000 0.428 468 A N 2.369 125.195 122.820 0.011 0.000 2.407 468 A HA 0.582 4.902 4.320 -0.000 0.000 0.248 468 A C -0.247 177.341 177.584 0.007 0.000 1.082 468 A CA 0.427 52.477 52.037 0.021 0.000 0.785 468 A CB 0.040 19.070 19.000 0.050 0.000 1.020 468 A HN 0.958 nan 8.150 nan 0.000 0.489 469 S N 0.171 115.862 115.700 -0.014 0.000 2.790 469 S HA 0.455 4.924 4.470 -0.000 0.000 0.292 469 S C 0.468 175.064 174.600 -0.008 0.000 1.197 469 S CA 0.110 58.268 58.200 -0.070 0.000 0.851 469 S CB -0.168 62.830 63.200 -0.337 0.000 1.217 469 S HN 1.298 nan 8.310 nan 0.000 0.526 470 Y N 0.550 120.908 120.300 0.096 0.000 2.569 470 Y HA 0.295 4.845 4.550 -0.000 0.000 0.293 470 Y C 1.268 177.197 175.900 0.048 0.000 1.144 470 Y CA 0.967 59.065 58.100 -0.004 0.000 1.321 470 Y CB -1.007 37.268 38.460 -0.308 0.000 0.982 470 Y HN 0.454 nan 8.280 nan 0.000 0.558 471 N N 0.591 119.223 118.700 -0.113 0.000 2.336 471 N HA 0.315 5.055 4.740 -0.000 0.000 0.189 471 N C 0.636 176.174 175.510 0.046 0.000 1.113 471 N CA 0.932 53.987 53.050 0.009 0.000 0.858 471 N CB 0.835 39.270 38.487 -0.086 0.000 0.970 471 N HN 0.636 nan 8.380 nan 0.000 0.471 472 G N 0.247 109.085 108.800 0.065 0.000 2.331 472 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.402 472 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.402 472 G C -3.085 171.873 174.900 0.096 0.000 1.275 472 G CA -0.939 44.232 45.100 0.118 0.000 1.003 472 G HN -0.062 nan 8.290 nan 0.000 0.500 473 P HA 0.339 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 -0.358 62.810 63.100 0.113 0.000 0.788 473 P CB 0.570 32.357 31.700 0.146 0.000 1.139 474 K N -0.310 120.128 120.400 0.063 0.000 2.469 474 K HA 0.358 4.678 4.320 -0.000 0.000 0.274 474 K C 0.942 177.557 176.600 0.024 0.000 0.983 474 K CA 1.292 57.598 56.287 0.032 0.000 0.974 474 K CB -0.585 31.945 32.500 0.049 0.000 0.913 474 K HN 0.903 nan 8.250 nan 0.000 0.493 475 G N 1.932 110.684 108.800 -0.080 0.000 2.337 475 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.197 475 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.197 475 G C -2.942 171.710 174.900 -0.413 0.000 1.238 475 G CA -1.064 43.888 45.100 -0.248 0.000 1.119 475 G HN 0.459 nan 8.290 nan 0.000 0.514 476 P HA 0.182 nan 4.420 nan 0.000 0.268 476 P C 0.872 178.042 177.300 -0.216 0.000 1.204 476 P CA 1.274 64.137 63.100 -0.396 0.000 0.768 476 P CB 0.981 32.512 31.700 -0.283 0.000 0.842 477 T N -1.742 112.724 114.554 -0.146 0.000 3.037 477 T HA 0.240 4.590 4.350 -0.000 0.000 0.252 477 T C 1.314 175.995 174.700 -0.032 0.000 1.073 477 T CA 0.631 62.699 62.100 -0.054 0.000 1.091 477 T CB -0.768 68.125 68.868 0.041 0.000 0.935 477 T HN 0.635 nan 8.240 nan 0.000 0.488 478 G N 1.357 110.133 108.800 -0.040 0.000 2.176 478 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 478 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 478 G C -0.144 174.754 174.900 -0.004 0.000 1.024 478 G CA -0.157 44.916 45.100 -0.044 0.000 0.755 478 G HN 0.606 nan 8.290 nan 0.000 0.507 479 F N 0.154 120.048 119.950 -0.094 0.000 2.602 479 F HA 0.380 4.907 4.527 -0.000 0.000 0.367 479 F C 1.705 177.443 175.800 -0.104 0.000 1.126 479 F CA 1.419 59.373 58.000 -0.077 0.000 1.321 479 F CB 0.376 39.344 39.000 -0.053 0.000 1.094 479 F HN 0.277 nan 8.300 nan 0.000 0.594 480 M N 2.487 121.764 119.600 -0.538 0.000 2.957 480 M HA -0.310 4.170 4.480 -0.000 0.000 0.196 480 M C 1.330 177.432 176.300 -0.329 0.000 0.616 480 M CA 1.311 56.366 55.300 -0.408 0.000 0.750 480 M CB -2.100 30.375 32.600 -0.208 0.000 2.689 480 M HN 0.685 nan 8.290 nan 0.000 0.285 481 I N 0.579 120.986 120.570 -0.271 0.000 2.118 481 I HA -0.229 3.940 4.170 -0.000 0.000 0.241 481 I C -0.552 175.475 176.117 -0.151 0.000 1.070 481 I CA 2.314 63.491 61.300 -0.204 0.000 1.327 481 I CB -1.420 36.490 38.000 -0.150 0.000 1.034 481 I HN 0.249 nan 8.210 nan 0.000 0.405 482 P HA -0.129 nan 4.420 nan 0.000 0.215 482 P C 1.671 178.911 177.300 -0.100 0.000 1.153 482 P CA 1.598 64.639 63.100 -0.099 0.000 0.853 482 P CB -0.128 31.521 31.700 -0.086 0.000 0.788 483 T N -0.215 114.243 114.554 -0.161 0.000 2.701 483 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 483 T C 1.710 176.398 174.700 -0.021 0.000 1.040 483 T CA 1.068 63.094 62.100 -0.123 0.000 1.147 483 T CB -0.682 68.057 68.868 -0.214 0.000 0.865 483 T HN -0.051 nan 8.240 nan 0.000 0.426 484 I N 1.131 121.676 120.570 -0.042 0.000 2.252 484 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 484 I C 2.572 178.790 176.117 0.168 0.000 1.102 484 I CA 0.862 62.215 61.300 0.088 0.000 1.385 484 I CB -1.513 36.500 38.000 0.023 0.000 1.064 484 I HN 0.109 nan 8.210 nan 0.000 0.414 485 V N 0.839 120.785 119.914 0.054 0.000 2.287 485 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 485 V C 2.662 178.792 176.094 0.060 0.000 1.053 485 V CA 1.974 64.301 62.300 0.045 0.000 1.027 485 V CB -0.735 31.085 31.823 -0.004 0.000 0.646 485 V HN 0.377 nan 8.190 nan 0.000 0.447 486 Q N -0.883 118.949 119.800 0.053 0.000 2.084 486 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 486 Q C 1.849 177.904 176.000 0.091 0.000 0.978 486 Q CA 2.360 58.188 55.803 0.043 0.000 0.844 486 Q CB -0.557 28.185 28.738 0.007 0.000 0.898 486 Q HN 0.741 nan 8.270 nan 0.000 0.426 487 W N -0.071 121.215 121.300 -0.022 0.000 2.381 487 W HA -0.083 4.577 4.660 -0.000 0.000 0.301 487 W C 1.381 177.909 176.519 0.014 0.000 1.205 487 W CA 1.348 58.695 57.345 0.002 0.000 1.285 487 W CB -0.203 29.271 29.460 0.022 0.000 1.133 487 W HN 0.191 nan 8.180 nan 0.000 0.521 488 L N 0.716 121.983 121.223 0.072 0.000 2.131 488 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 488 L C 2.361 179.135 176.870 -0.160 0.000 1.092 488 L CA 1.440 56.216 54.840 -0.107 0.000 0.759 488 L CB -0.756 41.351 42.059 0.080 0.000 0.903 488 L HN -0.083 nan 8.230 nan 0.000 0.435 489 K N -0.167 120.179 120.400 -0.090 0.000 2.360 489 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 489 K C 1.459 177.987 176.600 -0.120 0.000 1.046 489 K CA 0.914 57.154 56.287 -0.077 0.000 0.945 489 K CB 0.031 32.511 32.500 -0.034 0.000 0.750 489 K HN 0.436 nan 8.250 nan 0.000 0.464 490 Q N 0.007 119.685 119.800 -0.203 0.000 2.220 490 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 490 Q C -0.062 175.768 176.000 -0.284 0.000 0.865 490 Q CA -0.099 55.578 55.803 -0.210 0.000 0.960 490 Q CB 0.715 29.341 28.738 -0.187 0.000 1.097 490 Q HN 0.145 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.605 119.800 -0.326 0.000 2.315 491 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 491 Q CA 0.000 55.615 55.803 -0.314 0.000 1.022 491 Q CB 0.000 28.492 28.738 -0.411 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481