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 1a0d_1_C DATA FIRST_RESID 1 DATA SEQUENCE PYFDNISTIA YEGPASKNPL AFKFYNPEEK VGDKTMEEHL RFSVAYWHTF DATA SEQUENCE TGDGSDPFGA GNMIRPWNKY SGMDLAKARV EAAFEFFEKL NIPFFCFHDV DATA SEQUENCE DIAPEGETLK ETYKNLDIIV DMIEEYMKTS KTKLLWNTAN LFTHPRFVHG DATA SEQUENCE AATSCNADVF AYAAAKVKKG LEIAKRLGAE NYVFWGGREG YETLLNTDMK DATA SEQUENCE LELDNLARFL HMAVDYAKEI GFDGQFLIEP KPKEPTKHQY DFDVATALAF DATA SEQUENCE LQTYGLKDYF KFNIEANHAT LAGHTFEHEL RVARIHGMLG SVDANQGDML DATA SEQUENCE LGWDTDEFPT DLYSTTLAMY EILKNGGLGR GGLNFDAKVR RGSFEPEDLF DATA SEQUENCE YAHIAGMDSF AVGLKVAHRL IEDRVFDEFI EERYKSYTEG IGREIVEGTA DATA SEQUENCE DFHKLEAHAL QLGEIQNQSG RQERLKTLLN QYLLEVC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.086 177.300 -0.357 0.000 1.155 1 P CA 0.000 62.980 63.100 -0.200 0.000 0.800 1 P CB 0.000 31.625 31.700 -0.124 0.000 0.726 2 Y N -1.080 119.198 120.300 -0.037 0.000 2.314 2 Y HA 0.364 4.917 4.550 0.006 0.000 0.294 2 Y C 0.755 176.395 175.900 -0.432 0.000 1.139 2 Y CA 0.498 58.447 58.100 -0.252 0.000 1.162 2 Y CB 0.050 38.304 38.460 -0.344 0.000 1.121 2 Y HN -0.133 nan 8.280 nan 0.000 0.529 3 F N 1.041 121.180 119.950 0.315 0.000 2.319 3 F HA 0.275 4.806 4.527 0.006 0.000 0.356 3 F C 0.609 176.455 175.800 0.076 0.000 1.100 3 F CA -1.100 57.028 58.000 0.214 0.000 1.220 3 F CB 0.350 39.546 39.000 0.326 0.000 1.506 3 F HN 0.032 nan 8.300 nan 0.000 0.512 4 D N 0.462 120.938 120.400 0.125 0.000 2.183 4 D HA -0.138 4.505 4.640 0.006 0.000 0.205 4 D C 1.986 178.300 176.300 0.024 0.000 0.962 4 D CA 0.986 55.018 54.000 0.054 0.000 0.849 4 D CB 0.022 40.828 40.800 0.010 0.000 0.978 4 D HN 0.519 nan 8.370 nan 0.000 0.488 5 N N -0.111 118.602 118.700 0.022 0.000 2.069 5 N HA -0.140 4.604 4.740 0.006 0.000 0.191 5 N C 0.155 175.617 175.510 -0.080 0.000 1.031 5 N CA 0.515 53.551 53.050 -0.023 0.000 0.852 5 N CB 0.144 38.620 38.487 -0.017 0.000 1.018 5 N HN -0.071 nan 8.380 nan 0.000 0.423 6 I N 0.769 121.264 120.570 -0.126 0.000 2.471 6 I HA 0.025 4.199 4.170 0.006 0.000 0.286 6 I C 0.372 176.364 176.117 -0.208 0.000 1.079 6 I CA 0.400 61.511 61.300 -0.314 0.000 1.398 6 I CB 1.150 38.678 38.000 -0.786 0.000 1.403 6 I HN 0.032 nan 8.210 nan 0.000 0.530 7 S N 3.837 119.417 115.700 -0.200 0.000 2.690 7 S HA 0.376 4.849 4.470 0.006 0.000 0.291 7 S C 0.165 174.675 174.600 -0.150 0.000 1.138 7 S CA -0.627 57.500 58.200 -0.123 0.000 1.013 7 S CB 1.083 64.230 63.200 -0.089 0.000 1.053 7 S HN 0.723 nan 8.310 nan 0.000 0.539 8 T N 3.592 118.100 114.554 -0.077 0.000 2.849 8 T HA 0.082 4.436 4.350 0.006 0.000 0.289 8 T C 0.247 174.896 174.700 -0.086 0.000 1.010 8 T CA -0.260 61.807 62.100 -0.054 0.000 1.161 8 T CB -0.746 68.126 68.868 0.007 0.000 0.989 8 T HN 0.393 nan 8.240 nan 0.000 0.523 9 I N 4.785 125.286 120.570 -0.116 0.000 2.533 9 I HA 0.377 4.551 4.170 0.006 0.000 0.284 9 I C 0.863 176.921 176.117 -0.098 0.000 1.109 9 I CA -0.257 60.917 61.300 -0.209 0.000 1.412 9 I CB -0.227 37.547 38.000 -0.377 0.000 1.396 9 I HN 0.768 nan 8.210 nan 0.000 0.543 10 A N 6.808 129.570 122.820 -0.096 0.000 2.354 10 A HA 0.487 4.810 4.320 0.006 0.000 0.321 10 A C -1.047 176.637 177.584 0.167 0.000 1.125 10 A CA -0.613 51.473 52.037 0.083 0.000 0.799 10 A CB 0.989 20.015 19.000 0.043 0.000 1.293 10 A HN 0.566 nan 8.150 nan 0.000 0.452 11 Y N 0.793 121.230 120.300 0.229 0.000 2.480 11 Y HA 0.309 4.863 4.550 0.006 0.000 0.341 11 Y C 0.658 176.604 175.900 0.076 0.000 1.031 11 Y CA 0.400 58.633 58.100 0.222 0.000 1.295 11 Y CB 0.605 39.153 38.460 0.146 0.000 1.162 11 Y HN 0.795 nan 8.280 nan 0.000 0.523 12 E N 4.148 124.004 120.200 -0.573 0.000 2.526 12 E HA 0.297 4.651 4.350 0.006 0.000 0.208 12 E C 0.547 176.719 176.600 -0.713 0.000 0.997 12 E CA 0.287 56.354 56.400 -0.556 0.000 0.961 12 E CB 0.402 29.940 29.700 -0.271 0.000 1.030 12 E HN 1.009 nan 8.360 nan 0.000 0.483 13 G N 1.838 109.992 108.800 -1.077 0.000 2.730 13 G HA2 -0.191 3.772 3.960 0.006 0.000 0.686 13 G HA3 -0.191 3.772 3.960 0.006 0.000 0.686 13 G C -2.388 172.282 174.900 -0.384 0.000 1.343 13 G CA -0.762 43.981 45.100 -0.595 0.000 0.826 13 G HN -0.126 nan 8.290 nan 0.000 0.582 14 P HA 0.036 nan 4.420 nan 0.000 0.214 14 P C 1.284 178.471 177.300 -0.189 0.000 1.163 14 P CA 2.551 65.415 63.100 -0.393 0.000 0.889 14 P CB 0.115 31.670 31.700 -0.241 0.000 0.790 15 A N -0.555 122.186 122.820 -0.131 0.000 2.807 15 A HA 0.485 4.808 4.320 0.006 0.000 0.307 15 A C 0.082 177.603 177.584 -0.105 0.000 1.532 15 A CA 0.188 52.173 52.037 -0.086 0.000 1.215 15 A CB -0.698 18.268 19.000 -0.057 0.000 1.127 15 A HN 0.063 nan 8.150 nan 0.000 0.543 16 S N 1.007 116.643 115.700 -0.106 0.000 2.626 16 S HA 0.530 5.003 4.470 0.006 0.000 0.275 16 S C 0.382 174.934 174.600 -0.081 0.000 1.175 16 S CA 0.253 58.389 58.200 -0.106 0.000 0.982 16 S CB 0.976 64.087 63.200 -0.149 0.000 1.093 16 S HN 1.047 nan 8.310 nan 0.000 0.472 17 K N 2.995 123.355 120.400 -0.067 0.000 2.458 17 K HA 0.256 4.579 4.320 0.006 0.000 0.194 17 K C 0.383 176.948 176.600 -0.059 0.000 1.024 17 K CA 0.287 56.540 56.287 -0.056 0.000 1.108 17 K CB -0.694 31.778 32.500 -0.047 0.000 0.846 17 K HN 0.739 nan 8.250 nan 0.000 0.518 18 N N 1.808 120.468 118.700 -0.067 0.000 2.406 18 N HA 0.066 4.810 4.740 0.006 0.000 0.251 18 N C -1.786 173.691 175.510 -0.056 0.000 1.069 18 N CA -1.756 51.256 53.050 -0.063 0.000 0.947 18 N CB 1.482 39.924 38.487 -0.074 0.000 1.111 18 N HN 0.008 nan 8.380 nan 0.000 0.497 19 P HA -0.138 nan 4.420 nan 0.000 0.219 19 P C 0.506 177.843 177.300 0.062 0.000 1.146 19 P CA 1.046 64.120 63.100 -0.044 0.000 0.808 19 P CB 0.346 31.988 31.700 -0.097 0.000 0.779 20 L N -0.543 120.703 121.223 0.038 0.000 2.923 20 L HA 0.502 4.846 4.340 0.006 0.000 0.231 20 L C 0.447 177.220 176.870 -0.162 0.000 1.300 20 L CA -0.542 54.279 54.840 -0.032 0.000 1.184 20 L CB -0.197 41.809 42.059 -0.089 0.000 1.511 20 L HN -0.048 nan 8.230 nan 0.000 0.448 21 A N -0.536 122.182 122.820 -0.170 0.000 2.594 21 A HA 0.718 5.042 4.320 0.006 0.000 0.295 21 A C -1.193 176.288 177.584 -0.170 0.000 1.071 21 A CA -0.507 51.388 52.037 -0.237 0.000 0.685 21 A CB 0.937 19.849 19.000 -0.146 0.000 1.285 21 A HN 0.064 nan 8.150 nan 0.000 0.405 22 F N 1.076 121.100 119.950 0.123 0.000 2.467 22 F HA 0.405 4.936 4.527 0.006 0.000 0.362 22 F C 1.227 177.119 175.800 0.153 0.000 1.090 22 F CA -0.053 58.088 58.000 0.236 0.000 1.202 22 F CB 1.324 40.571 39.000 0.412 0.000 1.113 22 F HN 0.619 nan 8.300 nan 0.000 0.541 23 K N 1.748 122.322 120.400 0.290 0.000 2.284 23 K HA 0.170 4.493 4.320 0.006 0.000 0.198 23 K C 0.834 177.277 176.600 -0.261 0.000 1.048 23 K CA 0.922 57.143 56.287 -0.109 0.000 0.987 23 K CB 0.004 32.357 32.500 -0.244 0.000 0.800 23 K HN 0.537 nan 8.250 nan 0.000 0.486 24 F N -2.679 117.550 119.950 0.465 0.000 2.784 24 F HA 0.206 4.736 4.527 0.006 0.000 0.316 24 F C 0.039 175.987 175.800 0.246 0.000 1.026 24 F CA -0.796 57.419 58.000 0.359 0.000 1.188 24 F CB 0.192 39.339 39.000 0.244 0.000 0.999 24 F HN -0.208 nan 8.300 nan 0.000 0.605 25 Y N 3.270 123.751 120.300 0.301 0.000 2.539 25 Y HA 0.257 4.811 4.550 0.006 0.000 0.352 25 Y C -0.084 175.694 175.900 -0.202 0.000 1.004 25 Y CA -1.034 57.069 58.100 0.005 0.000 1.278 25 Y CB -0.188 38.174 38.460 -0.163 0.000 1.136 25 Y HN 0.067 nan 8.280 nan 0.000 0.528 26 N N 8.265 126.478 118.700 -0.811 0.000 2.626 26 N HA 0.250 4.993 4.740 0.006 0.000 0.242 26 N C -2.229 172.807 175.510 -0.789 0.000 1.005 26 N CA -2.097 50.377 53.050 -0.960 0.000 0.905 26 N CB 1.445 39.180 38.487 -1.253 0.000 1.128 26 N HN 0.340 nan 8.380 nan 0.000 0.512 27 P HA -0.249 nan 4.420 nan 0.000 0.220 27 P C 0.635 177.775 177.300 -0.267 0.000 1.155 27 P CA 1.501 64.256 63.100 -0.575 0.000 0.880 27 P CB 0.171 31.692 31.700 -0.297 0.000 0.790 28 E N -0.887 119.183 120.200 -0.217 0.000 2.498 28 E HA 0.028 4.382 4.350 0.006 0.000 0.203 28 E C 0.370 176.900 176.600 -0.117 0.000 1.013 28 E CA -0.113 56.213 56.400 -0.123 0.000 0.927 28 E CB -0.262 29.394 29.700 -0.073 0.000 1.012 28 E HN 0.302 nan 8.360 nan 0.000 0.482 29 E N 2.163 122.259 120.200 -0.173 0.000 2.384 29 E HA 0.037 4.390 4.350 0.006 0.000 0.266 29 E C -0.578 175.977 176.600 -0.075 0.000 1.012 29 E CA -0.075 56.246 56.400 -0.132 0.000 0.901 29 E CB 0.709 30.296 29.700 -0.189 0.000 0.967 29 E HN -0.017 nan 8.360 nan 0.000 0.435 30 K N 2.948 123.320 120.400 -0.047 0.000 2.234 30 K HA 0.270 4.593 4.320 0.006 0.000 0.282 30 K C -1.086 175.495 176.600 -0.033 0.000 1.039 30 K CA -0.546 55.725 56.287 -0.026 0.000 0.928 30 K CB 1.584 34.071 32.500 -0.021 0.000 1.039 30 K HN 0.286 nan 8.250 nan 0.000 0.470 31 V N 3.099 122.999 119.914 -0.022 0.000 2.340 31 V HA 0.320 4.443 4.120 0.006 0.000 0.277 31 V C 0.596 176.568 176.094 -0.204 0.000 1.017 31 V CA -0.071 62.125 62.300 -0.174 0.000 0.820 31 V CB 0.412 32.094 31.823 -0.235 0.000 1.028 31 V HN 1.179 nan 8.190 nan 0.000 0.436 32 G N 5.267 113.940 108.800 -0.212 0.000 2.509 32 G HA2 -0.249 3.714 3.960 0.006 0.000 0.259 32 G HA3 -0.249 3.714 3.960 0.006 0.000 0.259 32 G C 0.353 175.265 174.900 0.020 0.000 1.169 32 G CA 0.432 45.508 45.100 -0.041 0.000 0.953 32 G HN 0.835 nan 8.290 nan 0.000 0.563 33 D N 1.031 121.453 120.400 0.038 0.000 2.339 33 D HA 0.216 4.860 4.640 0.006 0.000 0.217 33 D C 0.800 177.065 176.300 -0.058 0.000 1.050 33 D CA 0.764 54.762 54.000 -0.002 0.000 0.856 33 D CB 0.246 41.048 40.800 0.003 0.000 0.922 33 D HN 0.603 nan 8.370 nan 0.000 0.518 34 K N 0.261 120.600 120.400 -0.102 0.000 2.385 34 K HA 0.378 4.701 4.320 0.006 0.000 0.248 34 K C -0.069 176.454 176.600 -0.129 0.000 0.955 34 K CA -0.669 55.467 56.287 -0.252 0.000 0.816 34 K CB 2.134 34.225 32.500 -0.681 0.000 1.250 34 K HN 0.056 nan 8.250 nan 0.000 0.434 35 T N -1.367 113.125 114.554 -0.102 0.000 2.828 35 T HA 0.155 4.509 4.350 0.006 0.000 0.290 35 T C 1.633 176.364 174.700 0.051 0.000 1.019 35 T CA -0.482 61.602 62.100 -0.027 0.000 1.031 35 T CB 0.563 69.401 68.868 -0.051 0.000 1.001 35 T HN 0.511 nan 8.240 nan 0.000 0.531 36 M N 0.143 119.777 119.600 0.056 0.000 2.144 36 M HA -0.140 4.343 4.480 0.006 0.000 0.260 36 M C 2.482 178.875 176.300 0.154 0.000 1.067 36 M CA 2.072 57.448 55.300 0.126 0.000 1.095 36 M CB -0.616 32.017 32.600 0.055 0.000 1.365 36 M HN 0.932 nan 8.290 nan 0.000 0.406 37 E N 0.767 121.018 120.200 0.085 0.000 2.077 37 E HA -0.203 4.151 4.350 0.006 0.000 0.193 37 E C 1.663 178.291 176.600 0.047 0.000 0.989 37 E CA 1.326 57.798 56.400 0.120 0.000 0.800 37 E CB 0.109 29.857 29.700 0.079 0.000 0.746 37 E HN 0.550 nan 8.360 nan 0.000 0.452 38 E N -0.882 119.316 120.200 -0.005 0.000 2.107 38 E HA -0.171 4.183 4.350 0.006 0.000 0.191 38 E C 1.988 178.545 176.600 -0.072 0.000 0.982 38 E CA 1.016 57.385 56.400 -0.051 0.000 0.809 38 E CB -0.130 29.494 29.700 -0.128 0.000 0.756 38 E HN 0.480 nan 8.360 nan 0.000 0.459 39 H N -0.132 118.913 119.070 -0.041 0.000 2.299 39 H HA -0.071 4.488 4.556 0.006 0.000 0.302 39 H C 1.753 177.007 175.328 -0.123 0.000 1.078 39 H CA 0.874 56.886 56.048 -0.061 0.000 1.323 39 H CB 0.273 30.005 29.762 -0.050 0.000 1.381 39 H HN 0.009 nan 8.280 nan 0.000 0.498 40 L N 0.262 121.434 121.223 -0.085 0.000 2.240 40 L HA 0.024 4.368 4.340 0.006 0.000 0.211 40 L C 0.605 177.183 176.870 -0.487 0.000 1.106 40 L CA 0.902 55.466 54.840 -0.459 0.000 0.793 40 L CB -0.526 40.918 42.059 -1.025 0.000 0.927 40 L HN 0.195 nan 8.230 nan 0.000 0.446 41 R N -0.526 119.851 120.500 -0.205 0.000 3.109 41 R HA -0.236 4.108 4.340 0.006 0.000 0.241 41 R C -0.579 175.774 176.300 0.088 0.000 0.882 41 R CA -0.044 56.093 56.100 0.062 0.000 0.604 41 R CB -2.041 28.284 30.300 0.041 0.000 1.040 41 R HN -0.024 nan 8.270 nan 0.000 0.480 42 F N 0.014 120.040 119.950 0.127 0.000 2.553 42 F HA 0.142 4.673 4.527 0.006 0.000 0.356 42 F C 1.291 177.195 175.800 0.175 0.000 1.142 42 F CA 0.217 58.255 58.000 0.063 0.000 1.322 42 F CB 1.093 40.161 39.000 0.115 0.000 1.126 42 F HN 0.135 nan 8.300 nan 0.000 0.599 43 S N 2.067 117.954 115.700 0.312 0.000 2.540 43 S HA 0.676 5.149 4.470 0.006 0.000 0.275 43 S C -1.399 173.328 174.600 0.211 0.000 1.123 43 S CA -0.769 57.553 58.200 0.204 0.000 0.907 43 S CB 1.388 64.592 63.200 0.008 0.000 1.081 43 S HN 0.774 nan 8.310 nan 0.000 0.476 44 V N 2.894 122.927 119.914 0.199 0.000 2.483 44 V HA 0.946 5.069 4.120 0.006 0.000 0.295 44 V C 0.153 176.246 176.094 -0.002 0.000 1.035 44 V CA -0.367 62.074 62.300 0.236 0.000 0.896 44 V CB 0.961 33.005 31.823 0.369 0.000 0.986 44 V HN 1.280 nan 8.190 nan 0.000 0.447 45 A N 4.599 127.246 122.820 -0.288 0.000 2.350 45 A HA 0.414 4.738 4.320 0.006 0.000 0.293 45 A C 0.376 177.588 177.584 -0.620 0.000 1.231 45 A CA -0.291 51.150 52.037 -0.993 0.000 0.883 45 A CB -0.271 17.741 19.000 -1.646 0.000 1.133 45 A HN 1.185 nan 8.150 nan 0.000 0.533 46 Y N 2.453 122.610 120.300 -0.238 0.000 2.128 46 Y HA -0.286 4.268 4.550 0.006 0.000 0.284 46 Y C 1.927 177.925 175.900 0.163 0.000 1.154 46 Y CA 2.912 61.163 58.100 0.253 0.000 1.149 46 Y CB -0.381 38.403 38.460 0.539 0.000 0.976 46 Y HN 0.945 nan 8.280 nan 0.000 0.505 47 W N -0.754 120.781 121.300 0.391 0.000 2.311 47 W HA -0.294 4.370 4.660 0.006 0.000 0.326 47 W C 2.261 178.833 176.519 0.088 0.000 1.239 47 W CA 1.907 59.384 57.345 0.221 0.000 1.258 47 W CB -1.496 28.038 29.460 0.124 0.000 1.165 47 W HN -0.036 nan 8.180 nan 0.000 0.466 48 H N 0.270 119.329 119.070 -0.019 0.000 2.321 48 H HA -0.074 4.486 4.556 0.006 0.000 0.300 48 H C 2.198 177.439 175.328 -0.144 0.000 1.087 48 H CA 2.376 58.413 56.048 -0.018 0.000 1.319 48 H CB -1.072 28.619 29.762 -0.118 0.000 1.379 48 H HN 0.225 nan 8.280 nan 0.000 0.501 49 T N 0.493 114.867 114.554 -0.299 0.000 2.812 49 T HA -0.068 4.286 4.350 0.006 0.000 0.264 49 T C 1.403 175.581 174.700 -0.870 0.000 1.042 49 T CA 1.126 62.786 62.100 -0.735 0.000 1.140 49 T CB -0.141 67.954 68.868 -1.288 0.000 0.870 49 T HN 0.167 nan 8.240 nan 0.000 0.445 50 F N 0.673 120.489 119.950 -0.224 0.000 2.727 50 F HA 0.253 4.784 4.527 0.006 0.000 0.302 50 F C 2.389 178.192 175.800 0.005 0.000 1.107 50 F CA 0.175 57.985 58.000 -0.317 0.000 1.277 50 F CB -0.240 38.181 39.000 -0.965 0.000 1.079 50 F HN 0.174 nan 8.300 nan 0.000 0.594 51 T N -2.871 111.838 114.554 0.258 0.000 3.003 51 T HA 0.359 4.712 4.350 0.006 0.000 0.261 51 T C 1.167 176.036 174.700 0.282 0.000 1.003 51 T CA 0.187 62.471 62.100 0.307 0.000 0.917 51 T CB -0.326 68.737 68.868 0.325 0.000 1.084 51 T HN 0.068 nan 8.240 nan 0.000 0.522 52 G N 2.048 111.006 108.800 0.263 0.000 2.441 52 G HA2 0.394 4.357 3.960 0.006 0.000 0.243 52 G HA3 0.394 4.357 3.960 0.006 0.000 0.243 52 G C 0.288 175.314 174.900 0.210 0.000 1.281 52 G CA 0.058 45.311 45.100 0.255 0.000 0.854 52 G HN 0.470 nan 8.290 nan 0.000 0.560 53 D N -0.354 120.152 120.400 0.177 0.000 2.503 53 D HA 0.158 4.801 4.640 0.006 0.000 0.218 53 D C 1.482 177.848 176.300 0.110 0.000 1.183 53 D CA 0.452 54.532 54.000 0.132 0.000 0.827 53 D CB -0.141 40.727 40.800 0.114 0.000 1.034 53 D HN 1.041 nan 8.370 nan 0.000 0.510 54 G N 1.120 109.996 108.800 0.127 0.000 2.168 54 G HA2 -0.323 3.641 3.960 0.006 0.000 0.263 54 G HA3 -0.323 3.641 3.960 0.006 0.000 0.263 54 G C 0.506 175.463 174.900 0.094 0.000 0.977 54 G CA 0.663 45.832 45.100 0.116 0.000 0.659 54 G HN 0.809 nan 8.290 nan 0.000 0.533 55 S N -0.520 115.232 115.700 0.087 0.000 2.596 55 S HA 0.547 5.020 4.470 0.006 0.000 0.260 55 S C -0.142 174.497 174.600 0.066 0.000 1.336 55 S CA 0.319 58.557 58.200 0.063 0.000 0.993 55 S CB 2.331 65.562 63.200 0.051 0.000 0.923 55 S HN 0.649 nan 8.310 nan 0.000 0.567 56 D N -0.467 119.958 120.400 0.042 0.000 2.654 56 D HA 0.300 4.943 4.640 0.006 0.000 0.231 56 D C -2.480 173.806 176.300 -0.023 0.000 1.239 56 D CA -1.704 52.324 54.000 0.046 0.000 0.790 56 D CB 1.968 42.822 40.800 0.090 0.000 1.480 56 D HN 0.198 nan 8.370 nan 0.000 0.442 57 P HA 0.013 nan 4.420 nan 0.000 0.222 57 P C 0.359 177.281 177.300 -0.629 0.000 1.142 57 P CA 1.110 63.983 63.100 -0.377 0.000 0.788 57 P CB 0.032 31.434 31.700 -0.496 0.000 0.767 58 F N -2.574 117.340 119.950 -0.060 0.000 2.729 58 F HA 0.427 4.957 4.527 0.006 0.000 0.315 58 F C 1.197 176.980 175.800 -0.028 0.000 1.102 58 F CA -0.369 57.604 58.000 -0.045 0.000 1.204 58 F CB 0.510 39.479 39.000 -0.051 0.000 1.052 58 F HN -0.249 nan 8.300 nan 0.000 0.551 59 G N 0.246 109.107 108.800 0.102 0.000 2.571 59 G HA2 0.678 4.642 3.960 0.006 0.000 0.304 59 G HA3 0.678 4.642 3.960 0.006 0.000 0.304 59 G C -1.069 173.848 174.900 0.028 0.000 1.314 59 G CA -0.622 44.518 45.100 0.066 0.000 0.975 59 G HN 0.203 nan 8.290 nan 0.000 0.485 60 A N 0.205 123.034 122.820 0.015 0.000 2.296 60 A HA 0.766 5.089 4.320 0.006 0.000 0.264 60 A C 1.080 178.670 177.584 0.010 0.000 1.097 60 A CA 0.269 52.310 52.037 0.006 0.000 0.811 60 A CB 0.183 19.180 19.000 -0.004 0.000 1.072 60 A HN 1.665 nan 8.150 nan 0.000 0.495 61 G N 0.230 109.039 108.800 0.016 0.000 2.313 61 G HA2 0.310 4.273 3.960 0.006 0.000 0.250 61 G HA3 0.310 4.273 3.960 0.006 0.000 0.250 61 G C 0.449 175.347 174.900 -0.004 0.000 1.281 61 G CA 0.311 45.426 45.100 0.025 0.000 0.917 61 G HN 0.914 nan 8.290 nan 0.000 0.501 62 N N 1.749 120.446 118.700 -0.005 0.000 2.159 62 N HA 0.014 4.757 4.740 0.006 0.000 0.217 62 N C 0.507 175.992 175.510 -0.042 0.000 1.223 62 N CA -0.390 52.617 53.050 -0.072 0.000 0.896 62 N CB 0.163 38.571 38.487 -0.132 0.000 1.064 62 N HN 0.227 nan 8.380 nan 0.000 0.518 63 M N 1.581 121.206 119.600 0.041 0.000 2.248 63 M HA 0.191 4.675 4.480 0.006 0.000 0.345 63 M C 0.168 176.481 176.300 0.022 0.000 1.243 63 M CA -0.009 55.342 55.300 0.084 0.000 1.090 63 M CB 0.362 33.013 32.600 0.084 0.000 1.683 63 M HN 0.023 nan 8.290 nan 0.000 0.450 64 I N 4.149 124.752 120.570 0.055 0.000 2.307 64 I HA 0.305 4.478 4.170 0.006 0.000 0.289 64 I C 0.070 176.097 176.117 -0.149 0.000 1.021 64 I CA -0.245 61.042 61.300 -0.021 0.000 1.224 64 I CB 0.615 38.659 38.000 0.074 0.000 1.376 64 I HN 0.573 nan 8.210 nan 0.000 0.470 65 R N 7.309 127.608 120.500 -0.334 0.000 2.686 65 R HA 0.370 4.713 4.340 0.006 0.000 0.283 65 R C -1.745 174.135 176.300 -0.700 0.000 0.978 65 R CA -1.347 54.317 56.100 -0.725 0.000 0.897 65 R CB 2.073 31.607 30.300 -1.277 0.000 1.192 65 R HN 0.270 nan 8.270 nan 0.000 0.457 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 0.340 177.630 177.300 -0.015 0.000 1.148 66 P CA 1.355 64.331 63.100 -0.206 0.000 0.822 66 P CB 0.089 31.780 31.700 -0.014 0.000 0.784 67 W N 0.007 121.386 121.300 0.131 0.000 3.292 67 W HA 0.302 4.965 4.660 0.006 0.000 0.263 67 W C 1.152 177.757 176.519 0.142 0.000 1.318 67 W CA -0.389 57.091 57.345 0.225 0.000 1.663 67 W CB -2.259 27.260 29.460 0.099 0.000 1.114 67 W HN -0.126 nan 8.180 nan 0.000 0.706 68 N N 1.912 120.555 118.700 -0.094 0.000 2.381 68 N HA -0.196 4.548 4.740 0.006 0.000 0.182 68 N C 1.936 177.431 175.510 -0.025 0.000 1.025 68 N CA 1.500 54.528 53.050 -0.037 0.000 0.888 68 N CB -0.072 38.333 38.487 -0.137 0.000 0.965 68 N HN 0.363 nan 8.380 nan 0.000 0.438 69 K N 0.166 120.473 120.400 -0.154 0.000 2.209 69 K HA -0.133 4.191 4.320 0.006 0.000 0.204 69 K C -0.131 176.339 176.600 -0.218 0.000 1.048 69 K CA 0.817 56.953 56.287 -0.252 0.000 0.940 69 K CB -0.244 32.005 32.500 -0.419 0.000 0.729 69 K HN 0.153 nan 8.250 nan 0.000 0.451 70 Y N 1.866 122.235 120.300 0.114 0.000 2.300 70 Y HA 0.234 4.788 4.550 0.006 0.000 0.328 70 Y C 0.695 176.655 175.900 0.101 0.000 1.270 70 Y CA -0.761 57.405 58.100 0.110 0.000 1.352 70 Y CB 1.346 39.888 38.460 0.135 0.000 1.286 70 Y HN -0.067 nan 8.280 nan 0.000 0.536 71 S N -0.595 115.269 115.700 0.274 0.000 2.709 71 S HA 0.679 5.152 4.470 0.006 0.000 0.302 71 S C 0.424 175.107 174.600 0.139 0.000 1.127 71 S CA -0.549 57.753 58.200 0.170 0.000 0.905 71 S CB 1.459 64.731 63.200 0.120 0.000 1.151 71 S HN 1.189 nan 8.310 nan 0.000 0.510 72 G N 1.814 110.676 108.800 0.103 0.000 2.632 72 G HA2 -0.305 3.659 3.960 0.006 0.000 0.322 72 G HA3 -0.305 3.659 3.960 0.006 0.000 0.322 72 G C 0.861 175.797 174.900 0.060 0.000 1.326 72 G CA 0.863 46.009 45.100 0.076 0.000 0.986 72 G HN 0.563 nan 8.290 nan 0.000 0.541 73 M N 0.917 120.540 119.600 0.039 0.000 2.279 73 M HA -0.032 4.451 4.480 0.006 0.000 0.264 73 M C 2.106 178.394 176.300 -0.019 0.000 1.062 73 M CA 2.056 57.364 55.300 0.012 0.000 1.099 73 M CB -1.385 31.221 32.600 0.010 0.000 1.394 73 M HN 0.529 nan 8.290 nan 0.000 0.426 74 D N 0.305 120.697 120.400 -0.013 0.000 2.117 74 D HA -0.142 4.501 4.640 0.006 0.000 0.197 74 D C 2.044 178.247 176.300 -0.162 0.000 0.987 74 D CA 0.938 54.872 54.000 -0.110 0.000 0.829 74 D CB -0.334 40.441 40.800 -0.041 0.000 0.961 74 D HN 0.248 nan 8.370 nan 0.000 0.460 75 L N 1.161 122.402 121.223 0.030 0.000 2.046 75 L HA -0.059 4.284 4.340 0.006 0.000 0.208 75 L C 2.184 179.045 176.870 -0.016 0.000 1.077 75 L CA 1.634 56.536 54.840 0.103 0.000 0.747 75 L CB -0.827 41.349 42.059 0.195 0.000 0.896 75 L HN -0.039 nan 8.230 nan 0.000 0.432 76 A N -0.528 122.280 122.820 -0.020 0.000 1.877 76 A HA -0.230 4.093 4.320 0.006 0.000 0.216 76 A C 2.324 179.842 177.584 -0.110 0.000 1.186 76 A CA 2.011 54.020 52.037 -0.046 0.000 0.620 76 A CB -0.495 18.491 19.000 -0.023 0.000 0.822 76 A HN 0.512 nan 8.150 nan 0.000 0.443 77 K N -0.382 119.947 120.400 -0.118 0.000 2.025 77 K HA -0.032 4.292 4.320 0.006 0.000 0.207 77 K C 2.379 178.858 176.600 -0.202 0.000 1.049 77 K CA 1.049 57.253 56.287 -0.138 0.000 0.933 77 K CB -0.384 32.050 32.500 -0.110 0.000 0.714 77 K HN 0.423 nan 8.250 nan 0.000 0.438 78 A N 2.028 124.703 122.820 -0.241 0.000 1.892 78 A HA -0.224 4.099 4.320 0.006 0.000 0.218 78 A C 2.119 179.405 177.584 -0.497 0.000 1.188 78 A CA 1.572 53.462 52.037 -0.245 0.000 0.631 78 A CB -0.521 18.393 19.000 -0.143 0.000 0.822 78 A HN 0.241 nan 8.150 nan 0.000 0.447 79 R N -0.809 119.360 120.500 -0.552 0.000 2.096 79 R HA -0.089 4.255 4.340 0.006 0.000 0.235 79 R C 2.034 177.838 176.300 -0.827 0.000 1.127 79 R CA 1.425 56.994 56.100 -0.885 0.000 0.968 79 R CB -0.561 29.359 30.300 -0.634 0.000 0.861 79 R HN 0.434 nan 8.270 nan 0.000 0.440 80 V N 1.254 120.880 119.914 -0.480 0.000 2.307 80 V HA -0.233 3.890 4.120 0.006 0.000 0.245 80 V C 2.010 177.784 176.094 -0.533 0.000 1.045 80 V CA 1.827 63.872 62.300 -0.425 0.000 1.024 80 V CB -0.455 31.194 31.823 -0.290 0.000 0.651 80 V HN 0.349 nan 8.190 nan 0.000 0.449 81 E N 0.502 120.442 120.200 -0.434 0.000 2.038 81 E HA -0.246 4.107 4.350 0.006 0.000 0.195 81 E C 2.349 178.787 176.600 -0.270 0.000 1.000 81 E CA 1.483 57.750 56.400 -0.222 0.000 0.803 81 E CB -0.419 29.334 29.700 0.089 0.000 0.750 81 E HN 0.590 nan 8.360 nan 0.000 0.448 82 A N 1.544 123.976 122.820 -0.648 0.000 1.908 82 A HA -0.184 4.140 4.320 0.006 0.000 0.218 82 A C 2.415 179.587 177.584 -0.688 0.000 1.181 82 A CA 1.903 53.525 52.037 -0.692 0.000 0.627 82 A CB -0.829 17.461 19.000 -1.184 0.000 0.818 82 A HN 0.310 nan 8.150 nan 0.000 0.445 83 A N -0.977 121.020 122.820 -1.370 0.000 1.873 83 A HA -0.100 4.224 4.320 0.006 0.000 0.218 83 A C 1.975 178.503 177.584 -1.760 0.000 1.193 83 A CA 1.749 52.488 52.037 -2.162 0.000 0.629 83 A CB -0.908 16.776 19.000 -2.194 0.000 0.826 83 A HN 0.490 nan 8.150 nan 0.000 0.447 84 F N -0.149 119.201 119.950 -1.001 0.000 2.269 84 F HA -0.090 4.440 4.527 0.006 0.000 0.301 84 F C 2.347 178.054 175.800 -0.156 0.000 1.082 84 F CA 1.578 59.293 58.000 -0.475 0.000 1.360 84 F CB -0.167 38.718 39.000 -0.191 0.000 1.041 84 F HN 0.427 nan 8.300 nan 0.000 0.512 85 E N -0.113 120.123 120.200 0.061 0.000 2.047 85 E HA -0.256 4.098 4.350 0.006 0.000 0.191 85 E C 2.213 178.951 176.600 0.231 0.000 0.987 85 E CA 1.185 57.724 56.400 0.231 0.000 0.799 85 E CB -0.332 29.592 29.700 0.373 0.000 0.752 85 E HN 0.380 nan 8.360 nan 0.000 0.449 86 F N 0.512 120.440 119.950 -0.037 0.000 2.102 86 F HA -0.224 4.306 4.527 0.006 0.000 0.298 86 F C 1.758 177.557 175.800 -0.002 0.000 1.105 86 F CA 1.395 59.324 58.000 -0.118 0.000 1.239 86 F CB -0.255 38.601 39.000 -0.240 0.000 0.991 86 F HN 0.044 nan 8.300 nan 0.000 0.474 87 F N 1.081 121.086 119.950 0.091 0.000 2.091 87 F HA -0.209 4.322 4.527 0.006 0.000 0.299 87 F C 2.610 178.414 175.800 0.006 0.000 1.103 87 F CA 1.578 59.573 58.000 -0.010 0.000 1.228 87 F CB -1.569 37.367 39.000 -0.106 0.000 0.984 87 F HN 0.181 nan 8.300 nan 0.000 0.477 88 E N 0.667 121.021 120.200 0.256 0.000 2.031 88 E HA -0.209 4.144 4.350 0.006 0.000 0.193 88 E C 2.100 178.775 176.600 0.125 0.000 0.994 88 E CA 1.472 57.986 56.400 0.191 0.000 0.800 88 E CB -0.093 29.724 29.700 0.195 0.000 0.752 88 E HN 0.331 nan 8.360 nan 0.000 0.447 89 K N -0.178 120.275 120.400 0.088 0.000 2.147 89 K HA -0.119 4.205 4.320 0.006 0.000 0.205 89 K C 1.908 178.518 176.600 0.017 0.000 1.049 89 K CA 0.609 56.921 56.287 0.042 0.000 0.936 89 K CB 0.025 32.553 32.500 0.047 0.000 0.722 89 K HN 0.202 nan 8.250 nan 0.000 0.446 90 L N 0.752 121.947 121.223 -0.048 0.000 2.477 90 L HA 0.086 4.430 4.340 0.006 0.000 0.220 90 L C 0.008 177.004 176.870 0.210 0.000 1.106 90 L CA 0.785 55.617 54.840 -0.013 0.000 0.851 90 L CB -0.785 41.044 42.059 -0.383 0.000 0.994 90 L HN 0.244 nan 8.230 nan 0.000 0.462 91 N N -0.008 118.798 118.700 0.177 0.000 2.816 91 N HA -0.223 4.520 4.740 0.006 0.000 0.247 91 N C -0.549 175.097 175.510 0.226 0.000 1.100 91 N CA 0.431 53.612 53.050 0.219 0.000 0.687 91 N CB -1.652 37.011 38.487 0.294 0.000 1.003 91 N HN 0.273 nan 8.380 nan 0.000 0.554 92 I N 0.440 121.116 120.570 0.176 0.000 2.365 92 I HA 0.262 4.436 4.170 0.006 0.000 0.291 92 I C -1.097 175.041 176.117 0.034 0.000 1.004 92 I CA -2.090 59.306 61.300 0.161 0.000 1.311 92 I CB 1.281 39.375 38.000 0.155 0.000 1.401 92 I HN -0.030 nan 8.210 nan 0.000 0.491 93 P HA 0.012 nan 4.420 nan 0.000 0.221 93 P C -0.455 176.474 177.300 -0.618 0.000 1.150 93 P CA 1.249 64.162 63.100 -0.312 0.000 0.800 93 P CB 0.232 31.748 31.700 -0.307 0.000 0.787 94 F N -1.904 118.052 119.950 0.011 0.000 2.664 94 F HA 0.544 5.074 4.527 0.006 0.000 0.317 94 F C -0.288 175.494 175.800 -0.031 0.000 1.108 94 F CA -1.100 56.904 58.000 0.007 0.000 0.957 94 F CB 1.249 40.237 39.000 -0.020 0.000 1.365 94 F HN -0.279 nan 8.300 nan 0.000 0.475 95 F N -0.999 118.893 119.950 -0.096 0.000 2.685 95 F HA 0.868 5.398 4.527 0.006 0.000 0.315 95 F C -1.598 174.105 175.800 -0.162 0.000 1.126 95 F CA -1.894 55.998 58.000 -0.180 0.000 0.950 95 F CB 0.867 39.684 39.000 -0.305 0.000 1.360 95 F HN 0.527 nan 8.300 nan 0.000 0.469 96 C N 1.344 120.437 119.300 -0.344 0.000 2.994 96 C HA 0.930 5.393 4.460 0.006 0.000 0.304 96 C C -1.147 173.839 174.990 -0.007 0.000 1.273 96 C CA -0.830 57.790 59.018 -0.662 0.000 1.537 96 C CB 1.256 28.201 27.740 -1.325 0.000 2.001 96 C HN 0.930 nan 8.230 nan 0.000 0.471 97 F N -0.828 119.085 119.950 -0.061 0.000 2.719 97 F HA 0.661 5.192 4.527 0.006 0.000 0.309 97 F C -1.021 174.787 175.800 0.014 0.000 1.138 97 F CA -0.934 57.191 58.000 0.208 0.000 0.943 97 F CB 0.519 39.539 39.000 0.034 0.000 1.304 97 F HN 0.586 nan 8.300 nan 0.000 0.445 98 H N 1.051 120.335 119.070 0.357 0.000 2.483 98 H HA 0.264 4.823 4.556 0.006 0.000 0.338 98 H C 0.431 175.940 175.328 0.302 0.000 1.152 98 H CA 0.237 56.376 56.048 0.152 0.000 1.264 98 H CB 1.156 30.918 29.762 -0.001 0.000 1.510 98 H HN 0.692 nan 8.280 nan 0.000 0.530 99 D N 1.369 121.970 120.400 0.336 0.000 2.133 99 D HA -0.216 4.428 4.640 0.006 0.000 0.192 99 D C 1.795 178.198 176.300 0.170 0.000 1.001 99 D CA 1.892 56.051 54.000 0.265 0.000 0.844 99 D CB -0.856 40.060 40.800 0.194 0.000 0.944 99 D HN 0.396 nan 8.370 nan 0.000 0.447 100 V N -2.005 117.995 119.914 0.142 0.000 3.141 100 V HA -0.078 4.045 4.120 0.006 0.000 0.265 100 V C 1.327 177.487 176.094 0.111 0.000 1.126 100 V CA 1.580 63.936 62.300 0.094 0.000 1.141 100 V CB -0.386 31.458 31.823 0.035 0.000 0.743 100 V HN -0.136 nan 8.190 nan 0.000 0.492 101 D N 1.610 122.110 120.400 0.168 0.000 2.162 101 D HA -0.001 4.642 4.640 0.006 0.000 0.203 101 D C 2.062 178.382 176.300 0.033 0.000 0.967 101 D CA 2.017 56.146 54.000 0.215 0.000 0.840 101 D CB 0.036 41.085 40.800 0.416 0.000 0.972 101 D HN 0.736 nan 8.370 nan 0.000 0.482 102 I N -2.367 118.093 120.570 -0.183 0.000 3.035 102 I HA 0.320 4.493 4.170 0.006 0.000 0.271 102 I C 0.719 176.752 176.117 -0.140 0.000 1.190 102 I CA 0.016 61.093 61.300 -0.371 0.000 1.472 102 I CB 0.289 37.867 38.000 -0.703 0.000 1.116 102 I HN -0.188 nan 8.210 nan 0.000 0.443 103 A N 2.129 124.919 122.820 -0.049 0.000 2.515 103 A HA 0.750 5.074 4.320 0.006 0.000 0.298 103 A C -2.813 174.795 177.584 0.040 0.000 1.059 103 A CA -1.401 50.634 52.037 -0.003 0.000 0.698 103 A CB 0.761 19.761 19.000 -0.000 0.000 1.289 103 A HN 0.063 nan 8.150 nan 0.000 0.404 104 P HA 0.188 nan 4.420 nan 0.000 0.276 104 P C -0.382 176.958 177.300 0.067 0.000 1.230 104 P CA 0.068 63.205 63.100 0.062 0.000 0.776 104 P CB 0.925 32.660 31.700 0.058 0.000 0.888 105 E N 1.309 121.555 120.200 0.077 0.000 2.398 105 E HA 0.364 4.717 4.350 0.006 0.000 0.263 105 E C 0.683 177.323 176.600 0.067 0.000 1.046 105 E CA -0.284 56.165 56.400 0.081 0.000 0.908 105 E CB 0.418 30.178 29.700 0.100 0.000 0.963 105 E HN 0.588 nan 8.360 nan 0.000 0.431 106 G N 1.637 110.471 108.800 0.056 0.000 2.557 106 G HA2 0.038 4.001 3.960 0.006 0.000 0.302 106 G HA3 0.038 4.001 3.960 0.006 0.000 0.302 106 G C 0.254 175.176 174.900 0.037 0.000 1.311 106 G CA -0.352 44.773 45.100 0.041 0.000 1.030 106 G HN 0.729 nan 8.290 nan 0.000 0.509 107 E N -1.548 118.668 120.200 0.027 0.000 2.216 107 E HA 0.033 4.387 4.350 0.006 0.000 0.192 107 E C 0.860 177.469 176.600 0.014 0.000 0.988 107 E CA 0.927 57.341 56.400 0.023 0.000 0.834 107 E CB 0.218 29.929 29.700 0.018 0.000 0.772 107 E HN 0.534 nan 8.360 nan 0.000 0.479 108 T N -2.607 111.950 114.554 0.005 0.000 2.906 108 T HA 0.200 4.553 4.350 0.006 0.000 0.295 108 T C 0.714 175.386 174.700 -0.048 0.000 1.075 108 T CA -0.844 61.252 62.100 -0.006 0.000 1.005 108 T CB 1.467 70.324 68.868 -0.018 0.000 1.136 108 T HN -0.044 nan 8.240 nan 0.000 0.498 109 L N 1.562 122.727 121.223 -0.097 0.000 2.043 109 L HA 0.032 4.375 4.340 0.006 0.000 0.212 109 L C 2.931 179.522 176.870 -0.465 0.000 1.075 109 L CA 2.878 57.517 54.840 -0.334 0.000 0.752 109 L CB -1.355 40.390 42.059 -0.523 0.000 0.891 109 L HN 0.999 nan 8.230 nan 0.000 0.432 110 K N -0.581 119.652 120.400 -0.277 0.000 2.063 110 K HA -0.210 4.113 4.320 0.006 0.000 0.208 110 K C 2.001 178.573 176.600 -0.047 0.000 1.048 110 K CA 1.882 58.078 56.287 -0.152 0.000 0.928 110 K CB -0.993 31.473 32.500 -0.058 0.000 0.713 110 K HN 0.667 nan 8.250 nan 0.000 0.442 111 E N -0.239 119.938 120.200 -0.038 0.000 2.031 111 E HA -0.132 4.222 4.350 0.006 0.000 0.193 111 E C 2.436 179.057 176.600 0.036 0.000 0.994 111 E CA 1.722 58.128 56.400 0.010 0.000 0.800 111 E CB -0.303 29.403 29.700 0.010 0.000 0.752 111 E HN 0.588 nan 8.360 nan 0.000 0.447 112 T N 0.834 115.395 114.554 0.011 0.000 2.653 112 T HA -0.217 4.136 4.350 0.006 0.000 0.268 112 T C 1.668 176.477 174.700 0.182 0.000 1.035 112 T CA 1.473 63.614 62.100 0.067 0.000 1.154 112 T CB -0.445 68.445 68.868 0.037 0.000 0.862 112 T HN 0.185 nan 8.240 nan 0.000 0.441 113 Y N 1.898 122.204 120.300 0.011 0.000 2.165 113 Y HA -0.112 4.441 4.550 0.006 0.000 0.286 113 Y C 2.876 178.783 175.900 0.013 0.000 1.155 113 Y CA 0.794 58.898 58.100 0.007 0.000 1.164 113 Y CB -1.369 37.087 38.460 -0.006 0.000 0.978 113 Y HN 0.351 nan 8.280 nan 0.000 0.513 114 K N 0.827 121.334 120.400 0.179 0.000 2.002 114 K HA -0.190 4.133 4.320 0.006 0.000 0.209 114 K C 1.818 178.464 176.600 0.076 0.000 1.048 114 K CA 1.758 58.107 56.287 0.102 0.000 0.930 114 K CB -1.319 31.225 32.500 0.073 0.000 0.714 114 K HN 0.591 nan 8.250 nan 0.000 0.438 115 N N 0.135 118.880 118.700 0.074 0.000 2.104 115 N HA -0.129 4.614 4.740 0.006 0.000 0.190 115 N C 1.848 177.386 175.510 0.047 0.000 1.024 115 N CA 1.330 54.412 53.050 0.053 0.000 0.853 115 N CB -0.145 38.374 38.487 0.054 0.000 1.008 115 N HN 0.207 nan 8.380 nan 0.000 0.424 116 L N 2.223 123.489 121.223 0.071 0.000 1.976 116 L HA -0.169 4.175 4.340 0.006 0.000 0.209 116 L C 1.692 178.581 176.870 0.031 0.000 1.071 116 L CA 1.823 56.696 54.840 0.055 0.000 0.746 116 L CB -0.760 41.356 42.059 0.095 0.000 0.890 116 L HN 0.061 nan 8.230 nan 0.000 0.432 117 D N -0.497 119.925 120.400 0.037 0.000 2.116 117 D HA -0.233 4.410 4.640 0.006 0.000 0.193 117 D C 2.350 178.663 176.300 0.023 0.000 0.998 117 D CA 1.738 55.752 54.000 0.023 0.000 0.836 117 D CB -0.213 40.601 40.800 0.023 0.000 0.951 117 D HN 0.382 nan 8.370 nan 0.000 0.449 118 I N 0.871 121.456 120.570 0.024 0.000 2.091 118 I HA -0.279 3.895 4.170 0.006 0.000 0.239 118 I C 2.344 178.467 176.117 0.010 0.000 1.061 118 I CA 0.801 62.112 61.300 0.018 0.000 1.317 118 I CB -0.176 37.835 38.000 0.018 0.000 1.031 118 I HN 0.011 nan 8.210 nan 0.000 0.401 119 I N 0.213 120.781 120.570 -0.004 0.000 2.286 119 I HA -0.210 3.964 4.170 0.006 0.000 0.248 119 I C 2.636 178.739 176.117 -0.023 0.000 1.115 119 I CA 1.437 62.719 61.300 -0.030 0.000 1.392 119 I CB -0.993 36.966 38.000 -0.068 0.000 1.065 119 I HN 0.093 nan 8.210 nan 0.000 0.418 120 V N 1.099 121.008 119.914 -0.008 0.000 2.407 120 V HA -0.271 3.852 4.120 0.006 0.000 0.248 120 V C 2.209 178.336 176.094 0.055 0.000 1.055 120 V CA 1.789 64.105 62.300 0.026 0.000 1.049 120 V CB -0.678 31.172 31.823 0.045 0.000 0.662 120 V HN 0.331 nan 8.190 nan 0.000 0.455 121 D N -0.500 119.925 120.400 0.042 0.000 2.104 121 D HA -0.237 4.407 4.640 0.006 0.000 0.194 121 D C 2.054 178.392 176.300 0.063 0.000 0.994 121 D CA 1.744 55.773 54.000 0.047 0.000 0.830 121 D CB -0.272 40.547 40.800 0.033 0.000 0.959 121 D HN 0.398 nan 8.370 nan 0.000 0.452 122 M N 0.057 119.695 119.600 0.064 0.000 2.117 122 M HA -0.129 4.354 4.480 0.006 0.000 0.262 122 M C 2.060 178.460 176.300 0.166 0.000 1.065 122 M CA 1.249 56.617 55.300 0.112 0.000 1.114 122 M CB 0.039 32.681 32.600 0.069 0.000 1.361 122 M HN -0.058 nan 8.290 nan 0.000 0.408 123 I N -0.155 120.480 120.570 0.108 0.000 2.202 123 I HA -0.299 3.875 4.170 0.006 0.000 0.242 123 I C 2.424 178.659 176.117 0.198 0.000 1.091 123 I CA 1.598 63.002 61.300 0.174 0.000 1.368 123 I CB -0.622 37.502 38.000 0.206 0.000 1.058 123 I HN 0.449 nan 8.210 nan 0.000 0.410 124 E N 1.286 121.583 120.200 0.162 0.000 2.058 124 E HA -0.277 4.077 4.350 0.006 0.000 0.194 124 E C 1.393 178.046 176.600 0.088 0.000 0.997 124 E CA 1.104 57.590 56.400 0.142 0.000 0.801 124 E CB 0.013 29.777 29.700 0.107 0.000 0.746 124 E HN 0.329 nan 8.360 nan 0.000 0.450 125 E N -1.183 119.050 120.200 0.055 0.000 2.028 125 E HA -0.010 4.344 4.350 0.006 0.000 0.275 125 E C -0.973 175.552 176.600 -0.124 0.000 1.171 125 E CA -0.068 56.314 56.400 -0.030 0.000 1.186 125 E CB 0.175 29.849 29.700 -0.042 0.000 1.256 125 E HN 0.351 nan 8.360 nan 0.000 0.474 126 Y N 0.273 120.422 120.300 -0.251 0.000 2.580 126 Y HA -0.010 4.543 4.550 0.006 0.000 0.299 126 Y C 1.708 177.323 175.900 -0.476 0.000 0.980 126 Y CA -0.093 57.681 58.100 -0.542 0.000 0.956 126 Y CB -0.010 37.821 38.460 -1.049 0.000 1.397 126 Y HN 0.243 nan 8.280 nan 0.000 0.560 127 M N 0.485 120.057 119.600 -0.046 0.000 2.213 127 M HA -0.214 4.270 4.480 0.006 0.000 0.263 127 M C 1.720 178.071 176.300 0.084 0.000 1.062 127 M CA 1.630 57.026 55.300 0.160 0.000 1.105 127 M CB -0.566 32.188 32.600 0.258 0.000 1.385 127 M HN 0.181 nan 8.290 nan 0.000 0.417 128 K N 0.432 120.843 120.400 0.019 0.000 2.113 128 K HA -0.159 4.164 4.320 0.006 0.000 0.208 128 K C 1.570 178.162 176.600 -0.013 0.000 1.047 128 K CA 1.947 58.232 56.287 -0.003 0.000 0.928 128 K CB -0.118 32.355 32.500 -0.044 0.000 0.716 128 K HN 0.494 nan 8.250 nan 0.000 0.446 129 T N -3.451 111.079 114.554 -0.040 0.000 3.132 129 T HA 0.233 4.587 4.350 0.006 0.000 0.274 129 T C 0.141 174.863 174.700 0.037 0.000 1.011 129 T CA -0.644 61.440 62.100 -0.026 0.000 0.899 129 T CB 0.797 69.612 68.868 -0.088 0.000 1.089 129 T HN -0.147 nan 8.240 nan 0.000 0.543 130 S N 0.862 116.616 115.700 0.090 0.000 2.566 130 S HA 0.457 4.930 4.470 0.006 0.000 0.298 130 S C 0.954 175.643 174.600 0.148 0.000 1.083 130 S CA -0.929 57.378 58.200 0.179 0.000 0.978 130 S CB 1.768 65.190 63.200 0.370 0.000 1.073 130 S HN 0.524 nan 8.310 nan 0.000 0.491 131 K N 0.661 121.134 120.400 0.123 0.000 2.296 131 K HA 0.081 4.404 4.320 0.006 0.000 0.200 131 K C 0.287 176.894 176.600 0.011 0.000 1.048 131 K CA 0.640 56.960 56.287 0.054 0.000 0.966 131 K CB -0.454 32.067 32.500 0.035 0.000 0.754 131 K HN 0.419 nan 8.250 nan 0.000 0.466 132 T N 2.319 116.915 114.554 0.069 0.000 2.916 132 T HA 0.148 4.502 4.350 0.006 0.000 0.303 132 T C -0.362 174.406 174.700 0.114 0.000 1.025 132 T CA -0.077 62.012 62.100 -0.018 0.000 1.142 132 T CB 0.898 69.687 68.868 -0.131 0.000 0.947 132 T HN 0.187 nan 8.240 nan 0.000 0.544 133 K N 1.311 121.750 120.400 0.065 0.000 2.400 133 K HA 0.511 4.834 4.320 0.006 0.000 0.246 133 K C -1.077 175.789 176.600 0.444 0.000 0.995 133 K CA -1.178 55.270 56.287 0.267 0.000 0.840 133 K CB 1.901 34.480 32.500 0.133 0.000 1.293 133 K HN 0.261 nan 8.250 nan 0.000 0.445 134 L N 3.104 124.523 121.223 0.328 0.000 2.369 134 L HA 0.062 4.405 4.340 0.006 0.000 0.279 134 L C 0.627 177.541 176.870 0.073 0.000 1.108 134 L CA 0.035 54.850 54.840 -0.042 0.000 0.852 134 L CB 0.399 42.428 42.059 -0.050 0.000 1.169 134 L HN 0.690 nan 8.230 nan 0.000 0.452 135 L N 7.047 128.231 121.223 -0.065 0.000 2.007 135 L HA 0.182 4.525 4.340 0.006 0.000 0.205 135 L C 0.020 176.859 176.870 -0.051 0.000 1.073 135 L CA 1.408 56.132 54.840 -0.193 0.000 0.744 135 L CB -0.247 41.545 42.059 -0.445 0.000 0.898 135 L HN 0.737 nan 8.230 nan 0.000 0.435 136 W N -0.292 120.881 121.300 -0.211 0.000 3.248 136 W HA 0.347 5.011 4.660 0.006 0.000 0.311 136 W C -1.312 174.935 176.519 -0.454 0.000 1.258 136 W CA -0.962 56.244 57.345 -0.233 0.000 1.191 136 W CB 0.060 29.414 29.460 -0.176 0.000 1.389 136 W HN 0.225 nan 8.180 nan 0.000 0.561 137 N N 0.695 119.327 118.700 -0.113 0.000 2.653 137 N HA 0.733 5.476 4.740 0.006 0.000 0.294 137 N C -1.426 173.866 175.510 -0.364 0.000 1.305 137 N CA -0.301 52.439 53.050 -0.516 0.000 0.827 137 N CB 2.420 40.337 38.487 -0.951 0.000 1.415 137 N HN 0.538 nan 8.380 nan 0.000 0.546 138 T N -2.192 112.108 114.554 -0.423 0.000 2.786 138 T HA 0.625 4.979 4.350 0.006 0.000 0.316 138 T C -1.939 172.646 174.700 -0.192 0.000 1.503 138 T CA -0.598 61.145 62.100 -0.594 0.000 1.019 138 T CB 1.012 69.565 68.868 -0.526 0.000 1.415 138 T HN 0.830 nan 8.240 nan 0.000 0.496 139 A N 2.338 125.083 122.820 -0.125 0.000 2.276 139 A HA 0.629 4.953 4.320 0.006 0.000 0.316 139 A C -0.044 177.558 177.584 0.029 0.000 1.229 139 A CA -0.608 51.452 52.037 0.039 0.000 0.851 139 A CB 0.055 19.116 19.000 0.101 0.000 1.165 139 A HN 0.849 nan 8.150 nan 0.000 0.513 140 N N 2.571 121.252 118.700 -0.033 0.000 2.415 140 N HA 0.314 5.057 4.740 0.006 0.000 0.250 140 N C -0.299 174.890 175.510 -0.534 0.000 1.127 140 N CA -0.170 52.661 53.050 -0.364 0.000 0.945 140 N CB -0.049 38.122 38.487 -0.528 0.000 1.196 140 N HN 0.598 nan 8.380 nan 0.000 0.499 141 L N 4.601 125.504 121.223 -0.534 0.000 3.073 141 L HA 0.279 4.622 4.340 0.006 0.000 0.242 141 L C -0.300 176.083 176.870 -0.811 0.000 1.317 141 L CA -0.251 53.983 54.840 -1.009 0.000 1.081 141 L CB -0.614 40.991 42.059 -0.758 0.000 1.456 141 L HN 0.657 nan 8.230 nan 0.000 0.525 142 F N -5.154 114.574 119.950 -0.369 0.000 2.839 142 F HA 0.194 4.725 4.527 0.006 0.000 0.355 142 F C 1.725 177.554 175.800 0.048 0.000 0.904 142 F CA -0.215 57.699 58.000 -0.143 0.000 1.098 142 F CB -0.223 38.675 39.000 -0.170 0.000 0.982 142 F HN -0.236 nan 8.300 nan 0.000 0.600 143 T N -0.609 113.827 114.554 -0.196 0.000 2.857 143 T HA -0.094 4.259 4.350 0.006 0.000 0.266 143 T C 0.445 175.197 174.700 0.086 0.000 1.048 143 T CA 1.424 63.518 62.100 -0.010 0.000 1.139 143 T CB -0.591 68.186 68.868 -0.152 0.000 0.874 143 T HN 0.335 nan 8.240 nan 0.000 0.455 144 H N 1.551 120.686 119.070 0.108 0.000 2.732 144 H HA 0.152 4.711 4.556 0.006 0.000 0.351 144 H C -1.808 173.506 175.328 -0.023 0.000 1.090 144 H CA -1.650 54.420 56.048 0.036 0.000 1.431 144 H CB 1.133 30.888 29.762 -0.013 0.000 1.447 144 H HN -0.134 nan 8.280 nan 0.000 0.582 145 P HA -0.178 nan 4.420 nan 0.000 0.221 145 P C 1.127 178.337 177.300 -0.149 0.000 1.145 145 P CA 1.298 64.251 63.100 -0.243 0.000 0.795 145 P CB 0.069 31.563 31.700 -0.343 0.000 0.775 146 R N -0.692 119.769 120.500 -0.065 0.000 2.148 146 R HA -0.048 4.296 4.340 0.006 0.000 0.227 146 R C 0.804 176.865 176.300 -0.398 0.000 1.103 146 R CA 1.250 57.165 56.100 -0.308 0.000 0.983 146 R CB -0.715 29.227 30.300 -0.598 0.000 0.874 146 R HN 0.112 nan 8.270 nan 0.000 0.451 147 F N 0.413 120.350 119.950 -0.020 0.000 2.664 147 F HA 0.158 4.689 4.527 0.006 0.000 0.301 147 F C 1.666 177.421 175.800 -0.076 0.000 1.126 147 F CA -0.510 57.467 58.000 -0.039 0.000 1.373 147 F CB 0.296 39.282 39.000 -0.024 0.000 1.042 147 F HN -0.152 nan 8.300 nan 0.000 0.535 148 V N 0.309 120.198 119.914 -0.042 0.000 2.453 148 V HA -0.278 3.845 4.120 0.006 0.000 0.252 148 V C 1.795 177.755 176.094 -0.223 0.000 1.068 148 V CA 2.150 64.334 62.300 -0.193 0.000 1.070 148 V CB -0.348 31.250 31.823 -0.374 0.000 0.664 148 V HN 0.401 nan 8.190 nan 0.000 0.461 149 H N -0.346 118.755 119.070 0.053 0.000 2.505 149 H HA 0.538 5.098 4.556 0.006 0.000 0.286 149 H C 0.798 176.159 175.328 0.055 0.000 1.072 149 H CA 0.686 56.762 56.048 0.046 0.000 1.141 149 H CB 0.133 29.921 29.762 0.043 0.000 1.550 149 H HN 0.590 nan 8.280 nan 0.000 0.547 150 G N -0.333 108.550 108.800 0.138 0.000 2.434 150 G HA2 0.097 4.061 3.960 0.006 0.000 0.671 150 G HA3 0.097 4.061 3.960 0.006 0.000 0.671 150 G C 0.019 175.011 174.900 0.153 0.000 1.280 150 G CA -0.127 45.022 45.100 0.081 0.000 0.975 150 G HN 0.432 nan 8.290 nan 0.000 0.510 151 A N -1.172 121.658 122.820 0.017 0.000 2.084 151 A HA 0.869 5.192 4.320 0.006 0.000 0.211 151 A C 2.501 180.000 177.584 -0.142 0.000 2.280 151 A CA 1.923 53.969 52.037 0.015 0.000 1.128 151 A CB -0.831 17.977 19.000 -0.321 0.000 1.248 151 A HN 2.426 nan 8.150 nan 0.000 0.624 152 A N -0.105 122.416 122.820 -0.499 0.000 2.066 152 A HA 0.089 4.412 4.320 0.006 0.000 0.218 152 A C 1.940 179.538 177.584 0.023 0.000 1.157 152 A CA 2.165 53.862 52.037 -0.567 0.000 0.670 152 A CB -0.983 17.344 19.000 -1.121 0.000 0.804 152 A HN 0.862 nan 8.150 nan 0.000 0.453 153 T N -2.882 111.675 114.554 0.006 0.000 3.122 153 T HA 0.261 4.614 4.350 0.006 0.000 0.250 153 T C 0.719 175.510 174.700 0.152 0.000 1.067 153 T CA 0.455 62.630 62.100 0.124 0.000 0.966 153 T CB -0.339 68.634 68.868 0.175 0.000 1.002 153 T HN 0.193 nan 8.240 nan 0.000 0.542 154 S N 0.595 116.392 115.700 0.162 0.000 2.572 154 S HA 0.159 4.632 4.470 0.006 0.000 0.279 154 S C 1.672 176.366 174.600 0.156 0.000 1.341 154 S CA -0.366 57.943 58.200 0.181 0.000 1.043 154 S CB 0.137 63.458 63.200 0.203 0.000 0.887 154 S HN 0.666 nan 8.310 nan 0.000 0.516 155 C N 2.898 122.266 119.300 0.113 0.000 2.576 155 C HA 0.348 4.812 4.460 0.006 0.000 0.267 155 C C 0.865 175.890 174.990 0.060 0.000 1.364 155 C CA -0.758 58.292 59.018 0.054 0.000 1.723 155 C CB -2.316 25.410 27.740 -0.024 0.000 1.778 155 C HN 0.851 nan 8.230 nan 0.000 0.572 156 N N 0.515 119.275 118.700 0.101 0.000 2.501 156 N HA 0.519 5.262 4.740 0.006 0.000 0.245 156 N C 1.087 176.671 175.510 0.122 0.000 0.974 156 N CA 0.180 53.284 53.050 0.091 0.000 0.941 156 N CB 1.121 39.664 38.487 0.094 0.000 1.122 156 N HN 0.283 nan 8.380 nan 0.000 0.507 157 A N 3.069 125.942 122.820 0.089 0.000 2.024 157 A HA -0.176 4.147 4.320 0.006 0.000 0.220 157 A C 1.567 179.250 177.584 0.165 0.000 1.164 157 A CA 1.338 53.436 52.037 0.101 0.000 0.643 157 A CB -0.207 18.803 19.000 0.016 0.000 0.806 157 A HN 0.750 nan 8.150 nan 0.000 0.451 158 D N -0.300 120.176 120.400 0.127 0.000 2.144 158 D HA -0.097 4.547 4.640 0.006 0.000 0.199 158 D C 2.006 178.418 176.300 0.187 0.000 0.984 158 D CA 1.364 55.446 54.000 0.136 0.000 0.834 158 D CB -0.315 40.533 40.800 0.079 0.000 0.955 158 D HN 0.247 nan 8.370 nan 0.000 0.465 159 V N 0.746 120.755 119.914 0.159 0.000 2.427 159 V HA -0.203 3.921 4.120 0.006 0.000 0.248 159 V C 2.110 178.393 176.094 0.314 0.000 1.051 159 V CA 0.999 63.393 62.300 0.157 0.000 1.048 159 V CB -0.534 31.343 31.823 0.090 0.000 0.666 159 V HN 0.079 nan 8.190 nan 0.000 0.456 160 F N 1.592 121.643 119.950 0.167 0.000 2.095 160 F HA -0.185 4.346 4.527 0.006 0.000 0.298 160 F C 2.316 178.280 175.800 0.274 0.000 1.104 160 F CA 1.516 59.635 58.000 0.199 0.000 1.232 160 F CB -0.569 38.526 39.000 0.158 0.000 0.987 160 F HN 0.083 nan 8.300 nan 0.000 0.475 161 A N -0.643 122.488 122.820 0.517 0.000 1.883 161 A HA -0.278 4.045 4.320 0.006 0.000 0.217 161 A C 2.144 179.883 177.584 0.259 0.000 1.186 161 A CA 1.846 54.098 52.037 0.357 0.000 0.624 161 A CB -1.736 17.408 19.000 0.240 0.000 0.822 161 A HN 0.569 nan 8.150 nan 0.000 0.444 162 Y N 0.338 120.729 120.300 0.152 0.000 2.128 162 Y HA -0.154 4.399 4.550 0.006 0.000 0.284 162 Y C 2.799 178.820 175.900 0.203 0.000 1.154 162 Y CA 1.418 59.583 58.100 0.109 0.000 1.149 162 Y CB -0.454 38.010 38.460 0.007 0.000 0.976 162 Y HN 0.333 nan 8.280 nan 0.000 0.505 163 A N -0.028 123.086 122.820 0.490 0.000 1.902 163 A HA -0.170 4.153 4.320 0.006 0.000 0.217 163 A C 2.418 180.235 177.584 0.389 0.000 1.181 163 A CA 1.928 54.223 52.037 0.431 0.000 0.623 163 A CB -1.480 17.649 19.000 0.215 0.000 0.818 163 A HN 0.541 nan 8.150 nan 0.000 0.443 164 A N -0.152 122.882 122.820 0.356 0.000 1.908 164 A HA 0.102 4.426 4.320 0.006 0.000 0.218 164 A C 2.503 180.080 177.584 -0.011 0.000 1.181 164 A CA 2.277 54.368 52.037 0.091 0.000 0.627 164 A CB -1.007 18.026 19.000 0.054 0.000 0.818 164 A HN 1.080 nan 8.150 nan 0.000 0.445 165 A N -0.437 122.389 122.820 0.010 0.000 1.873 165 A HA -0.140 4.183 4.320 0.006 0.000 0.215 165 A C 2.118 179.724 177.584 0.036 0.000 1.186 165 A CA 1.735 53.752 52.037 -0.032 0.000 0.616 165 A CB -0.415 18.506 19.000 -0.131 0.000 0.823 165 A HN 0.508 nan 8.150 nan 0.000 0.442 166 K N -0.487 119.957 120.400 0.075 0.000 2.211 166 K HA -0.022 4.302 4.320 0.006 0.000 0.203 166 K C 1.728 178.394 176.600 0.109 0.000 1.050 166 K CA 1.167 57.538 56.287 0.140 0.000 0.945 166 K CB -0.160 32.462 32.500 0.204 0.000 0.732 166 K HN 0.329 nan 8.250 nan 0.000 0.451 167 V N 1.325 121.294 119.914 0.093 0.000 2.591 167 V HA -0.168 3.956 4.120 0.006 0.000 0.249 167 V C 2.248 178.273 176.094 -0.115 0.000 1.053 167 V CA 1.311 63.642 62.300 0.050 0.000 1.068 167 V CB -0.207 31.688 31.823 0.120 0.000 0.689 167 V HN 0.281 nan 8.190 nan 0.000 0.462 168 K N 0.648 120.947 120.400 -0.167 0.000 2.002 168 K HA -0.271 4.053 4.320 0.006 0.000 0.209 168 K C 2.271 178.773 176.600 -0.164 0.000 1.048 168 K CA 1.919 58.024 56.287 -0.304 0.000 0.930 168 K CB -0.119 32.107 32.500 -0.455 0.000 0.714 168 K HN 0.214 nan 8.250 nan 0.000 0.438 169 K N 0.362 120.679 120.400 -0.139 0.000 2.103 169 K HA -0.083 4.241 4.320 0.006 0.000 0.207 169 K C 1.905 178.445 176.600 -0.100 0.000 1.048 169 K CA 1.829 58.008 56.287 -0.181 0.000 0.930 169 K CB -0.874 31.476 32.500 -0.251 0.000 0.716 169 K HN 0.345 nan 8.250 nan 0.000 0.444 170 G N 0.777 109.547 108.800 -0.050 0.000 2.446 170 G HA2 -0.239 3.725 3.960 0.006 0.000 0.217 170 G HA3 -0.239 3.725 3.960 0.006 0.000 0.217 170 G C 1.504 176.290 174.900 -0.189 0.000 1.168 170 G CA 1.153 46.253 45.100 0.000 0.000 0.771 170 G HN 0.320 nan 8.290 nan 0.000 0.551 171 L N 0.063 121.038 121.223 -0.413 0.000 2.141 171 L HA -0.029 4.315 4.340 0.006 0.000 0.209 171 L C 2.876 179.533 176.870 -0.355 0.000 1.094 171 L CA 1.107 55.594 54.840 -0.588 0.000 0.763 171 L CB -0.380 41.434 42.059 -0.409 0.000 0.908 171 L HN 0.304 nan 8.230 nan 0.000 0.437 172 E N 0.400 120.516 120.200 -0.141 0.000 2.072 172 E HA -0.202 4.151 4.350 0.006 0.000 0.191 172 E C 2.268 178.824 176.600 -0.074 0.000 0.985 172 E CA 1.187 57.541 56.400 -0.078 0.000 0.801 172 E CB -0.103 29.575 29.700 -0.037 0.000 0.750 172 E HN 0.470 nan 8.360 nan 0.000 0.452 173 I N 1.208 121.743 120.570 -0.059 0.000 2.286 173 I HA -0.262 3.911 4.170 0.006 0.000 0.248 173 I C 2.529 178.659 176.117 0.021 0.000 1.115 173 I CA 0.856 62.168 61.300 0.020 0.000 1.392 173 I CB -0.305 37.750 38.000 0.091 0.000 1.065 173 I HN 0.087 nan 8.210 nan 0.000 0.418 174 A N 1.151 123.911 122.820 -0.099 0.000 1.858 174 A HA -0.291 4.033 4.320 0.006 0.000 0.216 174 A C 2.297 179.893 177.584 0.019 0.000 1.190 174 A CA 2.275 54.239 52.037 -0.121 0.000 0.617 174 A CB -0.555 18.142 19.000 -0.504 0.000 0.827 174 A HN 0.319 nan 8.150 nan 0.000 0.443 175 K N 0.214 120.569 120.400 -0.075 0.000 2.063 175 K HA -0.187 4.136 4.320 0.006 0.000 0.208 175 K C 2.182 178.863 176.600 0.135 0.000 1.048 175 K CA 2.077 58.461 56.287 0.162 0.000 0.928 175 K CB -0.348 32.197 32.500 0.074 0.000 0.713 175 K HN 0.443 nan 8.250 nan 0.000 0.442 176 R N 0.025 120.573 120.500 0.080 0.000 2.073 176 R HA -0.011 4.333 4.340 0.006 0.000 0.234 176 R C 1.782 178.154 176.300 0.121 0.000 1.134 176 R CA 1.689 57.841 56.100 0.086 0.000 0.952 176 R CB -0.202 30.136 30.300 0.063 0.000 0.850 176 R HN 0.300 nan 8.270 nan 0.000 0.433 177 L N -0.002 121.312 121.223 0.152 0.000 2.592 177 L HA 0.277 4.621 4.340 0.006 0.000 0.227 177 L C 0.773 177.763 176.870 0.199 0.000 1.127 177 L CA 0.312 55.268 54.840 0.192 0.000 0.884 177 L CB 0.338 42.545 42.059 0.248 0.000 1.065 177 L HN 0.592 nan 8.230 nan 0.000 0.457 178 G N 1.320 110.240 108.800 0.200 0.000 2.272 178 G HA2 -0.249 3.715 3.960 0.006 0.000 0.280 178 G HA3 -0.249 3.715 3.960 0.006 0.000 0.280 178 G C 0.393 175.433 174.900 0.234 0.000 1.067 178 G CA 0.112 45.339 45.100 0.212 0.000 0.902 178 G HN 0.506 nan 8.290 nan 0.000 0.500 179 A N -0.405 122.584 122.820 0.283 0.000 2.498 179 A HA 0.535 4.859 4.320 0.006 0.000 0.239 179 A C 1.330 179.090 177.584 0.294 0.000 1.068 179 A CA 0.785 52.983 52.037 0.268 0.000 0.766 179 A CB 0.347 19.510 19.000 0.273 0.000 1.003 179 A HN 0.480 nan 8.150 nan 0.000 0.497 180 E N 1.120 121.436 120.200 0.194 0.000 2.216 180 E HA -0.028 4.326 4.350 0.006 0.000 0.192 180 E C 0.003 176.683 176.600 0.133 0.000 0.988 180 E CA 0.703 57.168 56.400 0.109 0.000 0.834 180 E CB 0.094 29.821 29.700 0.046 0.000 0.772 180 E HN 0.745 nan 8.360 nan 0.000 0.479 181 N N -0.694 118.168 118.700 0.270 0.000 2.647 181 N HA 0.235 4.978 4.740 0.006 0.000 0.266 181 N C -1.590 174.182 175.510 0.437 0.000 1.373 181 N CA -0.545 52.686 53.050 0.302 0.000 0.807 181 N CB 1.898 40.493 38.487 0.179 0.000 1.513 181 N HN -0.099 nan 8.380 nan 0.000 0.505 182 Y N 0.703 121.124 120.300 0.202 0.000 2.354 182 Y HA 0.419 4.973 4.550 0.006 0.000 0.330 182 Y C -1.319 174.376 175.900 -0.342 0.000 1.011 182 Y CA -0.548 57.514 58.100 -0.064 0.000 1.099 182 Y CB 1.158 39.555 38.460 -0.106 0.000 1.179 182 Y HN 0.208 nan 8.280 nan 0.000 0.442 183 V N 7.057 126.349 119.914 -1.038 0.000 2.472 183 V HA 0.398 4.522 4.120 0.006 0.000 0.290 183 V C -0.881 174.669 176.094 -0.907 0.000 1.037 183 V CA -0.511 61.226 62.300 -0.938 0.000 0.908 183 V CB 1.179 32.123 31.823 -1.465 0.000 0.985 183 V HN 0.608 nan 8.190 nan 0.000 0.454 184 F N 3.494 123.278 119.950 -0.277 0.000 2.444 184 F HA 0.482 5.013 4.527 0.006 0.000 0.342 184 F C -0.520 175.284 175.800 0.008 0.000 1.121 184 F CA -0.414 57.525 58.000 -0.102 0.000 0.997 184 F CB 1.517 40.522 39.000 0.009 0.000 1.130 184 F HN 0.567 nan 8.300 nan 0.000 0.454 185 W N 3.827 125.133 121.300 0.009 0.000 2.554 185 W HA 0.603 5.266 4.660 0.006 0.000 0.324 185 W C -0.016 176.462 176.519 -0.068 0.000 1.018 185 W CA -1.764 55.550 57.345 -0.052 0.000 1.243 185 W CB 1.823 31.222 29.460 -0.101 0.000 1.345 185 W HN 0.598 nan 8.180 nan 0.000 0.441 186 G N 3.762 112.145 108.800 -0.695 0.000 3.316 186 G HA2 0.286 4.250 3.960 0.006 0.000 0.255 186 G HA3 0.286 4.250 3.960 0.006 0.000 0.255 186 G C 1.004 175.213 174.900 -1.152 0.000 0.880 186 G CA 0.143 44.808 45.100 -0.724 0.000 1.956 186 G HN 0.873 nan 8.290 nan 0.000 0.634 187 G N 1.510 109.275 108.800 -1.725 0.000 2.469 187 G HA2 -0.226 3.738 3.960 0.006 0.000 0.219 187 G HA3 -0.226 3.738 3.960 0.006 0.000 0.219 187 G C 1.683 176.101 174.900 -0.804 0.000 1.150 187 G CA 0.280 44.267 45.100 -1.854 0.000 0.763 187 G HN 0.459 nan 8.290 nan 0.000 0.561 188 R N 0.517 120.717 120.500 -0.500 0.000 2.432 188 R HA 0.135 4.478 4.340 0.006 0.000 0.260 188 R C -0.123 176.006 176.300 -0.286 0.000 0.935 188 R CA -0.035 55.893 56.100 -0.286 0.000 1.080 188 R CB 0.480 30.714 30.300 -0.111 0.000 1.155 188 R HN 0.346 nan 8.270 nan 0.000 0.531 189 E N 1.554 121.524 120.200 -0.384 0.000 1.892 189 E HA 0.335 4.688 4.350 0.006 0.000 0.271 189 E C 0.450 176.726 176.600 -0.540 0.000 1.146 189 E CA -0.107 56.115 56.400 -0.297 0.000 1.096 189 E CB 0.817 30.365 29.700 -0.253 0.000 1.155 189 E HN 0.331 nan 8.360 nan 0.000 0.458 190 G N 1.418 109.786 108.800 -0.720 0.000 2.562 190 G HA2 0.366 4.329 3.960 0.006 0.000 0.190 190 G HA3 0.366 4.329 3.960 0.006 0.000 0.190 190 G C -1.659 172.881 174.900 -0.600 0.000 1.196 190 G CA -0.513 43.842 45.100 -1.242 0.000 0.986 190 G HN 0.289 nan 8.290 nan 0.000 0.512 191 Y N -1.423 118.674 120.300 -0.338 0.000 2.597 191 Y HA 0.828 5.382 4.550 0.006 0.000 0.340 191 Y C 0.420 176.288 175.900 -0.052 0.000 1.097 191 Y CA -0.729 57.303 58.100 -0.114 0.000 1.037 191 Y CB 1.746 40.194 38.460 -0.020 0.000 1.305 191 Y HN 0.637 nan 8.280 nan 0.000 0.463 192 E N 0.303 120.671 120.200 0.281 0.000 2.340 192 E HA 0.151 4.505 4.350 0.006 0.000 0.198 192 E C -0.489 176.277 176.600 0.278 0.000 0.961 192 E CA 0.711 57.225 56.400 0.191 0.000 0.905 192 E CB 0.636 30.403 29.700 0.112 0.000 0.884 192 E HN 0.730 nan 8.360 nan 0.000 0.491 193 T N -0.728 113.992 114.554 0.277 0.000 3.097 193 T HA 0.225 4.579 4.350 0.006 0.000 0.332 193 T C 0.406 175.003 174.700 -0.172 0.000 1.269 193 T CA -0.630 61.525 62.100 0.093 0.000 1.076 193 T CB 1.160 70.052 68.868 0.041 0.000 1.209 193 T HN 0.083 nan 8.240 nan 0.000 0.474 194 L N 3.648 124.612 121.223 -0.431 0.000 2.201 194 L HA -0.011 4.333 4.340 0.006 0.000 0.212 194 L C 2.088 178.821 176.870 -0.230 0.000 1.105 194 L CA 0.632 55.160 54.840 -0.519 0.000 0.775 194 L CB -0.263 41.494 42.059 -0.504 0.000 0.913 194 L HN 0.614 nan 8.230 nan 0.000 0.440 195 L N 0.419 121.558 121.223 -0.140 0.000 2.137 195 L HA -0.258 4.085 4.340 0.006 0.000 0.213 195 L C 1.820 178.649 176.870 -0.068 0.000 1.085 195 L CA 2.021 56.811 54.840 -0.082 0.000 0.760 195 L CB -0.875 41.154 42.059 -0.049 0.000 0.893 195 L HN 0.588 nan 8.230 nan 0.000 0.434 196 N N -3.699 114.962 118.700 -0.066 0.000 2.235 196 N HA 0.052 4.795 4.740 0.006 0.000 0.231 196 N C -0.251 175.228 175.510 -0.052 0.000 1.177 196 N CA -0.138 52.880 53.050 -0.054 0.000 0.874 196 N CB 0.400 38.857 38.487 -0.049 0.000 1.097 196 N HN 0.030 nan 8.380 nan 0.000 0.518 197 T N 0.824 115.339 114.554 -0.065 0.000 2.771 197 T HA 0.088 4.442 4.350 0.006 0.000 0.281 197 T C -1.129 173.559 174.700 -0.020 0.000 0.982 197 T CA -0.373 61.708 62.100 -0.032 0.000 0.978 197 T CB 1.771 70.606 68.868 -0.054 0.000 0.930 197 T HN 0.065 nan 8.240 nan 0.000 0.447 198 D N 3.724 124.132 120.400 0.013 0.000 2.500 198 D HA 0.160 4.803 4.640 0.006 0.000 0.219 198 D C 1.095 177.422 176.300 0.045 0.000 1.137 198 D CA -0.373 53.636 54.000 0.015 0.000 0.946 198 D CB 0.508 41.315 40.800 0.012 0.000 1.022 198 D HN 0.506 nan 8.370 nan 0.000 0.518 199 M N 3.623 123.250 119.600 0.044 0.000 2.086 199 M HA -0.212 4.271 4.480 0.006 0.000 0.261 199 M C 1.877 178.180 176.300 0.005 0.000 1.067 199 M CA 1.640 56.976 55.300 0.059 0.000 1.116 199 M CB 0.139 32.776 32.600 0.063 0.000 1.348 199 M HN 0.216 nan 8.290 nan 0.000 0.407 200 K N 0.260 120.672 120.400 0.020 0.000 2.097 200 K HA -0.208 4.116 4.320 0.006 0.000 0.206 200 K C 1.742 178.374 176.600 0.053 0.000 1.049 200 K CA 1.720 58.031 56.287 0.041 0.000 0.933 200 K CB -0.671 31.852 32.500 0.039 0.000 0.717 200 K HN 0.370 nan 8.250 nan 0.000 0.442 201 L N 1.760 123.008 121.223 0.040 0.000 1.994 201 L HA -0.103 4.241 4.340 0.006 0.000 0.208 201 L C 1.971 178.871 176.870 0.050 0.000 1.071 201 L CA 1.838 56.703 54.840 0.042 0.000 0.745 201 L CB -0.584 41.494 42.059 0.031 0.000 0.892 201 L HN 0.326 nan 8.230 nan 0.000 0.431 202 E N -0.422 119.810 120.200 0.054 0.000 2.070 202 E HA -0.265 4.088 4.350 0.006 0.000 0.197 202 E C 2.262 178.860 176.600 -0.002 0.000 1.004 202 E CA 1.788 58.232 56.400 0.073 0.000 0.805 202 E CB -0.365 29.435 29.700 0.167 0.000 0.744 202 E HN 0.526 nan 8.360 nan 0.000 0.451 203 L N 1.018 122.190 121.223 -0.085 0.000 2.056 203 L HA -0.186 4.157 4.340 0.006 0.000 0.207 203 L C 2.106 178.975 176.870 -0.003 0.000 1.078 203 L CA 0.893 55.705 54.840 -0.048 0.000 0.749 203 L CB -0.366 41.716 42.059 0.038 0.000 0.901 203 L HN 0.038 nan 8.230 nan 0.000 0.433 204 D N 0.251 120.675 120.400 0.041 0.000 2.123 204 D HA -0.191 4.453 4.640 0.006 0.000 0.196 204 D C 1.918 178.213 176.300 -0.008 0.000 0.992 204 D CA 1.354 55.361 54.000 0.012 0.000 0.833 204 D CB -0.284 40.573 40.800 0.096 0.000 0.954 204 D HN 0.374 nan 8.370 nan 0.000 0.455 205 N N -0.387 118.357 118.700 0.072 0.000 2.216 205 N HA -0.104 4.640 4.740 0.006 0.000 0.183 205 N C 1.669 177.367 175.510 0.312 0.000 1.017 205 N CA 0.039 53.211 53.050 0.202 0.000 0.861 205 N CB 0.053 38.671 38.487 0.218 0.000 0.986 205 N HN 0.009 nan 8.380 nan 0.000 0.428 206 L N 1.478 122.789 121.223 0.147 0.000 2.046 206 L HA -0.064 4.279 4.340 0.006 0.000 0.208 206 L C 2.138 179.126 176.870 0.196 0.000 1.077 206 L CA 1.411 56.305 54.840 0.091 0.000 0.747 206 L CB -0.835 41.179 42.059 -0.075 0.000 0.896 206 L HN 0.069 nan 8.230 nan 0.000 0.432 207 A N -0.703 122.177 122.820 0.099 0.000 1.898 207 A HA -0.177 4.146 4.320 0.006 0.000 0.216 207 A C 2.437 180.121 177.584 0.167 0.000 1.181 207 A CA 1.482 53.491 52.037 -0.046 0.000 0.620 207 A CB -0.475 18.000 19.000 -0.875 0.000 0.819 207 A HN 0.464 nan 8.150 nan 0.000 0.442 208 R N -2.022 118.598 120.500 0.200 0.000 2.081 208 R HA -0.109 4.234 4.340 0.006 0.000 0.235 208 R C 1.984 178.522 176.300 0.397 0.000 1.131 208 R CA 1.571 57.840 56.100 0.283 0.000 0.960 208 R CB -0.479 29.962 30.300 0.235 0.000 0.856 208 R HN 0.582 nan 8.270 nan 0.000 0.436 209 F N 1.539 121.666 119.950 0.296 0.000 2.046 209 F HA -0.206 4.325 4.527 0.006 0.000 0.297 209 F C 1.989 177.827 175.800 0.063 0.000 1.123 209 F CA 1.575 59.653 58.000 0.130 0.000 1.199 209 F CB -0.272 38.650 39.000 -0.131 0.000 0.972 209 F HN -0.095 nan 8.300 nan 0.000 0.474 210 L N -0.808 120.546 121.223 0.219 0.000 2.127 210 L HA -0.273 4.070 4.340 0.006 0.000 0.211 210 L C 2.602 179.520 176.870 0.081 0.000 1.089 210 L CA 1.203 56.082 54.840 0.065 0.000 0.757 210 L CB -1.048 41.011 42.059 -0.001 0.000 0.899 210 L HN 0.276 nan 8.230 nan 0.000 0.434 211 H N -0.168 118.963 119.070 0.101 0.000 2.321 211 H HA -0.115 4.445 4.556 0.006 0.000 0.300 211 H C 2.403 177.742 175.328 0.019 0.000 1.087 211 H CA 1.630 57.708 56.048 0.049 0.000 1.319 211 H CB -0.023 29.768 29.762 0.050 0.000 1.379 211 H HN 0.341 nan 8.280 nan 0.000 0.501 212 M N -0.270 119.413 119.600 0.140 0.000 2.149 212 M HA -0.145 4.338 4.480 0.006 0.000 0.261 212 M C 2.714 179.037 176.300 0.038 0.000 1.064 212 M CA 1.364 56.699 55.300 0.058 0.000 1.102 212 M CB -0.194 32.407 32.600 0.001 0.000 1.369 212 M HN 0.218 nan 8.290 nan 0.000 0.408 213 A N 0.310 123.138 122.820 0.013 0.000 1.855 213 A HA -0.122 4.201 4.320 0.006 0.000 0.215 213 A C 2.212 179.996 177.584 0.333 0.000 1.191 213 A CA 1.865 53.997 52.037 0.158 0.000 0.613 213 A CB -1.234 17.887 19.000 0.202 0.000 0.829 213 A HN 0.436 nan 8.150 nan 0.000 0.442 214 V N -1.612 118.453 119.914 0.252 0.000 2.720 214 V HA -0.187 3.936 4.120 0.006 0.000 0.256 214 V C 1.599 177.623 176.094 -0.117 0.000 1.082 214 V CA 2.615 64.872 62.300 -0.072 0.000 1.101 214 V CB -0.773 30.766 31.823 -0.473 0.000 0.693 214 V HN 0.403 nan 8.190 nan 0.000 0.479 215 D N -0.609 119.785 120.400 -0.011 0.000 2.123 215 D HA -0.106 4.538 4.640 0.006 0.000 0.200 215 D C 1.907 178.242 176.300 0.059 0.000 0.976 215 D CA 1.782 55.790 54.000 0.013 0.000 0.831 215 D CB -0.305 40.529 40.800 0.056 0.000 0.974 215 D HN 0.627 nan 8.370 nan 0.000 0.469 216 Y N 1.747 122.039 120.300 -0.012 0.000 2.200 216 Y HA -0.108 4.445 4.550 0.006 0.000 0.290 216 Y C 2.224 178.123 175.900 -0.002 0.000 1.137 216 Y CA 1.299 59.391 58.100 -0.014 0.000 1.163 216 Y CB -0.453 37.989 38.460 -0.031 0.000 0.988 216 Y HN -0.065 nan 8.280 nan 0.000 0.518 217 A N 0.173 123.019 122.820 0.043 0.000 1.940 217 A HA -0.240 4.083 4.320 0.006 0.000 0.219 217 A C 2.247 179.780 177.584 -0.086 0.000 1.176 217 A CA 2.124 54.167 52.037 0.010 0.000 0.631 217 A CB -0.541 18.488 19.000 0.047 0.000 0.814 217 A HN 0.515 nan 8.150 nan 0.000 0.446 218 K N -0.858 119.476 120.400 -0.111 0.000 2.062 218 K HA -0.113 4.210 4.320 0.006 0.000 0.205 218 K C 2.169 178.699 176.600 -0.118 0.000 1.051 218 K CA 1.210 57.434 56.287 -0.105 0.000 0.941 218 K CB -0.145 32.305 32.500 -0.084 0.000 0.719 218 K HN 0.661 nan 8.250 nan 0.000 0.440 219 E N 1.355 121.464 120.200 -0.151 0.000 2.058 219 E HA -0.211 4.142 4.350 0.006 0.000 0.194 219 E C 1.899 178.364 176.600 -0.226 0.000 0.997 219 E CA 1.574 57.872 56.400 -0.170 0.000 0.801 219 E CB -0.075 29.523 29.700 -0.170 0.000 0.746 219 E HN 0.427 nan 8.360 nan 0.000 0.450 220 I N -2.980 117.366 120.570 -0.372 0.000 3.564 220 I HA 0.249 4.423 4.170 0.006 0.000 0.294 220 I C 1.025 177.064 176.117 -0.130 0.000 1.289 220 I CA 0.674 61.799 61.300 -0.292 0.000 1.325 220 I CB -0.055 37.690 38.000 -0.425 0.000 1.039 220 I HN 0.169 nan 8.210 nan 0.000 0.474 221 G N 1.754 110.495 108.800 -0.099 0.000 2.324 221 G HA2 -0.333 3.631 3.960 0.006 0.000 0.292 221 G HA3 -0.333 3.631 3.960 0.006 0.000 0.292 221 G C 0.212 175.129 174.900 0.028 0.000 1.079 221 G CA 0.385 45.458 45.100 -0.045 0.000 1.026 221 G HN 0.494 nan 8.290 nan 0.000 0.506 222 F N 1.820 121.694 119.950 -0.126 0.000 2.039 222 F HA 0.056 4.587 4.527 0.006 0.000 0.294 222 F C 1.890 177.651 175.800 -0.065 0.000 1.130 222 F CA 2.591 60.541 58.000 -0.084 0.000 1.189 222 F CB -0.218 38.741 39.000 -0.069 0.000 0.983 222 F HN 0.877 nan 8.300 nan 0.000 0.471 223 D N -0.925 119.208 120.400 -0.445 0.000 3.041 223 D HA -0.127 4.516 4.640 0.006 0.000 0.220 223 D C -0.021 175.825 176.300 -0.756 0.000 1.157 223 D CA 1.006 54.708 54.000 -0.497 0.000 0.876 223 D CB -2.012 38.625 40.800 -0.270 0.000 1.107 223 D HN 0.626 nan 8.370 nan 0.000 0.422 224 G N -0.996 106.885 108.800 -1.530 0.000 2.488 224 G HA2 0.494 4.458 3.960 0.006 0.000 0.318 224 G HA3 0.494 4.458 3.960 0.006 0.000 0.318 224 G C -0.633 174.048 174.900 -0.365 0.000 1.188 224 G CA -0.549 43.941 45.100 -1.016 0.000 0.944 224 G HN 0.298 nan 8.290 nan 0.000 0.495 225 Q N -0.015 119.746 119.800 -0.066 0.000 2.295 225 Q HA 0.333 4.677 4.340 0.006 0.000 0.259 225 Q C -0.918 175.260 176.000 0.297 0.000 0.976 225 Q CA -0.415 55.415 55.803 0.046 0.000 0.923 225 Q CB 0.273 29.021 28.738 0.017 0.000 1.185 225 Q HN 0.205 nan 8.270 nan 0.000 0.410 226 F N 4.409 124.361 119.950 0.004 0.000 2.495 226 F HA 0.297 4.827 4.527 0.006 0.000 0.365 226 F C -0.010 175.870 175.800 0.132 0.000 1.090 226 F CA -0.496 57.545 58.000 0.069 0.000 1.235 226 F CB 0.242 39.036 39.000 -0.344 0.000 1.119 226 F HN 0.475 nan 8.300 nan 0.000 0.562 227 L N 5.140 126.591 121.223 0.381 0.000 2.401 227 L HA 0.551 4.895 4.340 0.006 0.000 0.266 227 L C -0.677 176.416 176.870 0.371 0.000 0.991 227 L CA -0.666 54.330 54.840 0.260 0.000 0.818 227 L CB 2.636 44.669 42.059 -0.043 0.000 1.321 227 L HN 0.365 nan 8.230 nan 0.000 0.413 228 I N 1.944 122.728 120.570 0.357 0.000 2.433 228 I HA 0.275 4.449 4.170 0.006 0.000 0.292 228 I C -0.281 176.032 176.117 0.325 0.000 1.001 228 I CA -0.387 61.112 61.300 0.331 0.000 1.119 228 I CB 2.234 40.398 38.000 0.274 0.000 1.289 228 I HN 0.629 nan 8.210 nan 0.000 0.438 229 E N 8.872 129.218 120.200 0.244 0.000 2.063 229 E HA 0.359 4.712 4.350 0.006 0.000 0.265 229 E C -2.407 174.376 176.600 0.305 0.000 0.919 229 E CA -1.985 54.558 56.400 0.239 0.000 0.756 229 E CB 1.186 30.974 29.700 0.146 0.000 1.120 229 E HN 0.241 nan 8.360 nan 0.000 0.414 230 P HA 0.128 nan 4.420 nan 0.000 0.274 230 P C -1.081 176.274 177.300 0.091 0.000 1.237 230 P CA -0.254 62.898 63.100 0.087 0.000 0.793 230 P CB 1.077 32.747 31.700 -0.049 0.000 0.977 231 K N 2.028 122.379 120.400 -0.081 0.000 2.569 231 K HA 0.311 4.634 4.320 0.006 0.000 0.259 231 K C -2.472 173.877 176.600 -0.419 0.000 0.932 231 K CA -1.521 54.578 56.287 -0.313 0.000 0.833 231 K CB 2.107 34.373 32.500 -0.390 0.000 1.340 231 K HN -0.006 nan 8.250 nan 0.000 0.429 232 P HA -0.132 nan 4.420 nan 0.000 0.217 232 P C -0.798 176.226 177.300 -0.460 0.000 1.151 232 P CA 1.049 63.564 63.100 -0.974 0.000 0.828 232 P CB 0.119 31.105 31.700 -1.190 0.000 0.788 233 K N -2.273 117.924 120.400 -0.339 0.000 2.770 233 K HA 0.306 4.629 4.320 0.006 0.000 0.289 233 K C -1.356 175.149 176.600 -0.159 0.000 1.051 233 K CA -0.873 55.279 56.287 -0.226 0.000 0.814 233 K CB 0.680 33.105 32.500 -0.125 0.000 1.512 233 K HN -0.111 nan 8.250 nan 0.000 0.368 234 E N 0.272 120.410 120.200 -0.104 0.000 7.199 234 E HA -0.101 4.253 4.350 0.006 0.000 0.263 234 E C -2.198 174.389 176.600 -0.022 0.000 1.009 234 E CA 0.011 56.388 56.400 -0.039 0.000 1.473 234 E CB -0.221 29.487 29.700 0.013 0.000 0.927 234 E HN 0.498 nan 8.360 nan 0.000 0.276 235 P HA -0.093 nan 4.420 nan 0.000 0.217 235 P C 0.256 177.502 177.300 -0.091 0.000 1.151 235 P CA 1.582 64.648 63.100 -0.057 0.000 0.828 235 P CB -0.047 31.622 31.700 -0.053 0.000 0.788 236 T N -1.842 112.615 114.554 -0.162 0.000 2.903 236 T HA 0.023 4.377 4.350 0.006 0.000 0.314 236 T C 1.187 175.790 174.700 -0.162 0.000 1.078 236 T CA -0.422 61.565 62.100 -0.189 0.000 1.114 236 T CB 0.985 69.660 68.868 -0.322 0.000 0.987 236 T HN 0.047 nan 8.240 nan 0.000 0.548 237 K N 0.458 120.776 120.400 -0.137 0.000 2.097 237 K HA -0.128 4.195 4.320 0.006 0.000 0.205 237 K C 0.387 176.895 176.600 -0.153 0.000 1.050 237 K CA 1.076 57.312 56.287 -0.086 0.000 0.938 237 K CB -0.007 32.501 32.500 0.013 0.000 0.718 237 K HN 0.881 nan 8.250 nan 0.000 0.442 238 H N -0.127 118.626 119.070 -0.527 0.000 2.934 238 H HA 0.229 4.788 4.556 0.006 0.000 0.340 238 H C -1.759 173.228 175.328 -0.567 0.000 1.008 238 H CA -0.704 55.020 56.048 -0.539 0.000 1.317 238 H CB 1.451 30.674 29.762 -0.898 0.000 1.670 238 H HN 0.038 nan 8.280 nan 0.000 0.516 239 Q N 4.168 123.474 119.800 -0.823 0.000 2.241 239 Q HA 0.152 4.495 4.340 0.006 0.000 0.254 239 Q C 0.041 175.639 176.000 -0.669 0.000 0.917 239 Q CA -0.714 54.670 55.803 -0.697 0.000 0.919 239 Q CB 0.844 29.282 28.738 -0.499 0.000 1.237 239 Q HN 0.750 nan 8.270 nan 0.000 0.434 240 Y N 1.501 121.607 120.300 -0.324 0.000 2.128 240 Y HA -0.202 4.351 4.550 0.006 0.000 0.284 240 Y C 0.439 176.257 175.900 -0.136 0.000 1.154 240 Y CA 1.393 59.399 58.100 -0.156 0.000 1.149 240 Y CB -0.146 38.213 38.460 -0.168 0.000 0.976 240 Y HN 0.657 nan 8.280 nan 0.000 0.505 241 D N -0.203 120.165 120.400 -0.054 0.000 2.688 241 D HA 0.030 4.674 4.640 0.006 0.000 0.228 241 D C 0.960 177.253 176.300 -0.012 0.000 1.116 241 D CA -0.094 53.884 54.000 -0.036 0.000 1.023 241 D CB -0.994 39.761 40.800 -0.075 0.000 1.100 241 D HN 0.137 nan 8.370 nan 0.000 0.487 242 F N 0.809 120.678 119.950 -0.135 0.000 2.161 242 F HA -0.111 4.420 4.527 0.006 0.000 0.300 242 F C 0.432 176.202 175.800 -0.049 0.000 1.089 242 F CA 1.162 59.078 58.000 -0.139 0.000 1.282 242 F CB 0.384 39.347 39.000 -0.062 0.000 1.010 242 F HN 0.037 nan 8.300 nan 0.000 0.485 243 D N -2.648 117.864 120.400 0.186 0.000 2.579 243 D HA 0.243 4.887 4.640 0.006 0.000 0.257 243 D C 0.769 177.012 176.300 -0.096 0.000 1.176 243 D CA -0.346 53.736 54.000 0.136 0.000 0.914 243 D CB 2.060 43.044 40.800 0.307 0.000 1.431 243 D HN -0.216 nan 8.370 nan 0.000 0.454 244 V N 0.863 120.652 119.914 -0.207 0.000 2.295 244 V HA -0.202 3.921 4.120 0.006 0.000 0.246 244 V C 2.170 178.029 176.094 -0.391 0.000 1.049 244 V CA 2.604 64.542 62.300 -0.603 0.000 1.024 244 V CB -0.587 30.984 31.823 -0.420 0.000 0.648 244 V HN 0.716 nan 8.190 nan 0.000 0.447 245 A N -0.524 122.217 122.820 -0.131 0.000 1.902 245 A HA -0.224 4.099 4.320 0.006 0.000 0.217 245 A C 2.388 179.990 177.584 0.031 0.000 1.181 245 A CA 2.533 54.546 52.037 -0.040 0.000 0.623 245 A CB -1.014 17.999 19.000 0.022 0.000 0.818 245 A HN 0.518 nan 8.150 nan 0.000 0.443 246 T N 0.414 115.017 114.554 0.083 0.000 2.708 246 T HA -0.035 4.319 4.350 0.006 0.000 0.266 246 T C 2.220 177.010 174.700 0.150 0.000 1.037 246 T CA 1.651 63.831 62.100 0.133 0.000 1.146 246 T CB -0.489 68.499 68.868 0.201 0.000 0.865 246 T HN 0.598 nan 8.240 nan 0.000 0.435 247 A N 1.342 124.221 122.820 0.098 0.000 1.933 247 A HA -0.009 4.314 4.320 0.006 0.000 0.218 247 A C 2.243 180.034 177.584 0.345 0.000 1.175 247 A CA 1.252 53.402 52.037 0.189 0.000 0.628 247 A CB -0.811 18.262 19.000 0.121 0.000 0.814 247 A HN 0.398 nan 8.150 nan 0.000 0.444 248 L N -0.018 121.376 121.223 0.286 0.000 2.012 248 L HA -0.123 4.221 4.340 0.006 0.000 0.210 248 L C 2.663 179.646 176.870 0.188 0.000 1.073 248 L CA 2.324 57.334 54.840 0.284 0.000 0.748 248 L CB -0.976 41.151 42.059 0.114 0.000 0.891 248 L HN 0.355 nan 8.230 nan 0.000 0.431 249 A N -0.819 122.094 122.820 0.156 0.000 1.892 249 A HA -0.309 4.015 4.320 0.006 0.000 0.218 249 A C 2.306 179.990 177.584 0.168 0.000 1.188 249 A CA 2.119 54.234 52.037 0.130 0.000 0.631 249 A CB -1.312 17.760 19.000 0.120 0.000 0.822 249 A HN 0.598 nan 8.150 nan 0.000 0.447 250 F N 0.628 120.644 119.950 0.110 0.000 2.069 250 F HA -0.163 4.367 4.527 0.006 0.000 0.298 250 F C 1.927 177.856 175.800 0.216 0.000 1.113 250 F CA 1.971 60.074 58.000 0.171 0.000 1.214 250 F CB -0.390 38.692 39.000 0.137 0.000 0.978 250 F HN 0.145 nan 8.300 nan 0.000 0.474 251 L N 0.008 121.336 121.223 0.174 0.000 2.079 251 L HA -0.256 4.088 4.340 0.006 0.000 0.210 251 L C 2.513 179.390 176.870 0.012 0.000 1.081 251 L CA 1.557 56.426 54.840 0.050 0.000 0.752 251 L CB -0.890 41.263 42.059 0.156 0.000 0.896 251 L HN 0.299 nan 8.230 nan 0.000 0.433 252 Q N -0.781 119.034 119.800 0.027 0.000 2.079 252 Q HA -0.149 4.195 4.340 0.006 0.000 0.200 252 Q C 2.230 178.186 176.000 -0.074 0.000 0.974 252 Q CA 1.858 57.662 55.803 0.001 0.000 0.840 252 Q CB -0.223 28.526 28.738 0.019 0.000 0.898 252 Q HN 0.452 nan 8.270 nan 0.000 0.430 253 T N 0.112 114.570 114.554 -0.161 0.000 2.759 253 T HA -0.163 4.190 4.350 0.006 0.000 0.269 253 T C 0.768 175.163 174.700 -0.508 0.000 1.042 253 T CA 1.326 63.205 62.100 -0.369 0.000 1.140 253 T CB -0.186 68.365 68.868 -0.529 0.000 0.864 253 T HN 0.321 nan 8.240 nan 0.000 0.455 254 Y N 0.124 120.290 120.300 -0.224 0.000 2.524 254 Y HA 0.436 4.989 4.550 0.006 0.000 0.266 254 Y C 1.658 177.583 175.900 0.041 0.000 1.180 254 Y CA -0.543 57.474 58.100 -0.137 0.000 1.244 254 Y CB -0.023 38.258 38.460 -0.298 0.000 1.125 254 Y HN 0.256 nan 8.280 nan 0.000 0.524 255 G N 1.063 109.936 108.800 0.122 0.000 2.249 255 G HA2 -0.303 3.661 3.960 0.006 0.000 0.273 255 G HA3 -0.303 3.661 3.960 0.006 0.000 0.273 255 G C 0.523 175.585 174.900 0.271 0.000 1.036 255 G CA 0.680 45.885 45.100 0.175 0.000 0.824 255 G HN 0.514 nan 8.290 nan 0.000 0.504 256 L N -0.813 120.541 121.223 0.218 0.000 2.640 256 L HA 0.267 4.610 4.340 0.006 0.000 0.230 256 L C 2.468 179.569 176.870 0.385 0.000 1.123 256 L CA 0.466 55.507 54.840 0.334 0.000 0.900 256 L CB 0.084 42.245 42.059 0.171 0.000 1.146 256 L HN 0.282 nan 8.230 nan 0.000 0.484 257 K N 0.735 121.243 120.400 0.180 0.000 2.103 257 K HA -0.200 4.124 4.320 0.006 0.000 0.207 257 K C 0.975 177.587 176.600 0.019 0.000 1.048 257 K CA 1.554 57.906 56.287 0.109 0.000 0.930 257 K CB 0.138 32.672 32.500 0.055 0.000 0.716 257 K HN 0.327 nan 8.250 nan 0.000 0.444 258 D N -0.497 119.802 120.400 -0.168 0.000 2.312 258 D HA -0.109 4.534 4.640 0.006 0.000 0.211 258 D C 1.157 177.197 176.300 -0.433 0.000 0.964 258 D CA 0.860 54.646 54.000 -0.356 0.000 0.877 258 D CB 0.013 40.506 40.800 -0.512 0.000 0.924 258 D HN 0.356 nan 8.370 nan 0.000 0.515 259 Y N -0.976 119.313 120.300 -0.019 0.000 2.500 259 Y HA 0.190 4.744 4.550 0.006 0.000 0.270 259 Y C 0.549 176.225 175.900 -0.373 0.000 1.134 259 Y CA -0.032 57.931 58.100 -0.229 0.000 1.293 259 Y CB 0.083 38.362 38.460 -0.301 0.000 1.063 259 Y HN -0.210 nan 8.280 nan 0.000 0.534 260 F N -0.108 119.892 119.950 0.083 0.000 2.579 260 F HA 0.593 5.123 4.527 0.006 0.000 0.324 260 F C 0.071 175.769 175.800 -0.169 0.000 1.058 260 F CA -1.295 56.724 58.000 0.032 0.000 0.944 260 F CB 1.796 40.809 39.000 0.022 0.000 1.245 260 F HN -0.412 nan 8.300 nan 0.000 0.477 261 K N 0.486 120.888 120.400 0.003 0.000 2.439 261 K HA 0.629 4.953 4.320 0.006 0.000 0.260 261 K C -1.783 174.664 176.600 -0.255 0.000 1.032 261 K CA -0.880 55.277 56.287 -0.217 0.000 0.882 261 K CB 2.109 34.577 32.500 -0.054 0.000 1.420 261 K HN 0.282 nan 8.250 nan 0.000 0.455 262 F N 0.791 120.820 119.950 0.132 0.000 2.458 262 F HA 0.329 4.860 4.527 0.005 0.000 0.330 262 F C 0.503 176.342 175.800 0.066 0.000 1.082 262 F CA -0.855 57.209 58.000 0.107 0.000 0.995 262 F CB 1.140 40.198 39.000 0.097 0.000 1.170 262 F HN 0.302 nan 8.300 nan 0.000 0.478 263 N N 3.786 122.642 118.700 0.260 0.000 2.469 263 N HA 0.294 5.037 4.740 0.006 0.000 0.253 263 N C -1.462 174.137 175.510 0.148 0.000 0.970 263 N CA -0.310 52.807 53.050 0.113 0.000 0.940 263 N CB 0.573 39.017 38.487 -0.072 0.000 1.128 263 N HN 0.337 nan 8.380 nan 0.000 0.503 264 I N 2.315 122.988 120.570 0.171 0.000 2.331 264 I HA 0.262 4.435 4.170 0.006 0.000 0.292 264 I C 0.455 176.668 176.117 0.160 0.000 0.998 264 I CA -0.400 61.018 61.300 0.196 0.000 1.267 264 I CB 1.084 39.250 38.000 0.276 0.000 1.386 264 I HN 0.557 nan 8.210 nan 0.000 0.476 265 E N 4.282 124.482 120.200 -0.000 0.000 2.158 265 E HA 0.551 4.905 4.350 0.006 0.000 0.271 265 E C 0.554 176.937 176.600 -0.361 0.000 0.911 265 E CA -0.495 55.748 56.400 -0.261 0.000 0.767 265 E CB 2.050 31.360 29.700 -0.651 0.000 1.120 265 E HN 0.708 nan 8.360 nan 0.000 0.405 266 A N 4.647 127.010 122.820 -0.761 0.000 1.869 266 A HA -0.311 4.012 4.320 0.006 0.000 0.218 266 A C 1.869 179.214 177.584 -0.399 0.000 1.203 266 A CA 2.317 53.739 52.037 -1.025 0.000 0.638 266 A CB -0.945 17.283 19.000 -1.287 0.000 0.831 266 A HN 0.943 nan 8.150 nan 0.000 0.450 267 N N -1.679 116.827 118.700 -0.323 0.000 2.192 267 N HA -0.230 4.514 4.740 0.006 0.000 0.188 267 N C 1.638 177.139 175.510 -0.014 0.000 1.013 267 N CA 1.456 54.413 53.050 -0.155 0.000 0.863 267 N CB -0.241 38.169 38.487 -0.127 0.000 0.990 267 N HN 0.795 nan 8.380 nan 0.000 0.430 268 H N -1.115 117.864 119.070 -0.152 0.000 2.395 268 H HA 0.019 4.578 4.556 0.006 0.000 0.299 268 H C 2.108 177.367 175.328 -0.116 0.000 1.070 268 H CA 0.648 56.617 56.048 -0.131 0.000 1.356 268 H CB 0.112 29.809 29.762 -0.109 0.000 1.401 268 H HN 0.323 nan 8.280 nan 0.000 0.524 269 A N 0.858 123.725 122.820 0.077 0.000 1.873 269 A HA -0.193 4.130 4.320 0.006 0.000 0.215 269 A C 2.587 180.188 177.584 0.029 0.000 1.186 269 A CA 1.990 54.097 52.037 0.116 0.000 0.616 269 A CB -1.023 18.117 19.000 0.235 0.000 0.823 269 A HN 0.547 nan 8.150 nan 0.000 0.442 270 T N -2.121 112.429 114.554 -0.007 0.000 2.788 270 T HA -0.108 4.246 4.350 0.006 0.000 0.268 270 T C 1.718 176.355 174.700 -0.106 0.000 1.044 270 T CA 1.565 63.637 62.100 -0.046 0.000 1.139 270 T CB -0.414 68.422 68.868 -0.054 0.000 0.867 270 T HN 0.102 nan 8.240 nan 0.000 0.454 271 L N 1.306 122.459 121.223 -0.116 0.000 2.201 271 L HA 0.344 4.688 4.340 0.006 0.000 0.212 271 L C 2.758 179.481 176.870 -0.244 0.000 1.105 271 L CA 1.402 56.150 54.840 -0.153 0.000 0.775 271 L CB -0.813 41.164 42.059 -0.135 0.000 0.913 271 L HN 0.460 nan 8.230 nan 0.000 0.440 272 A N -1.385 121.235 122.820 -0.334 0.000 2.238 272 A HA 0.389 4.713 4.320 0.006 0.000 0.208 272 A C 1.626 178.890 177.584 -0.533 0.000 1.177 272 A CA 0.610 52.335 52.037 -0.520 0.000 0.804 272 A CB -0.728 17.929 19.000 -0.571 0.000 0.823 272 A HN 0.606 nan 8.150 nan 0.000 0.482 273 G N -0.890 107.688 108.800 -0.370 0.000 2.137 273 G HA2 -0.184 3.779 3.960 0.006 0.000 0.237 273 G HA3 -0.184 3.779 3.960 0.006 0.000 0.237 273 G C -0.101 174.622 174.900 -0.296 0.000 1.002 273 G CA 0.300 45.227 45.100 -0.287 0.000 0.702 273 G HN 0.690 nan 8.290 nan 0.000 0.515 274 H N -0.103 118.940 119.070 -0.046 0.000 2.710 274 H HA 0.707 5.266 4.556 0.006 0.000 0.361 274 H C 0.744 176.084 175.328 0.020 0.000 1.175 274 H CA 0.133 56.137 56.048 -0.073 0.000 1.206 274 H CB 1.218 30.959 29.762 -0.035 0.000 1.750 274 H HN 0.397 nan 8.280 nan 0.000 0.553 275 T N -1.451 113.227 114.554 0.207 0.000 2.913 275 T HA 0.068 4.421 4.350 0.006 0.000 0.287 275 T C 1.250 176.142 174.700 0.321 0.000 1.008 275 T CA -0.606 61.618 62.100 0.207 0.000 1.067 275 T CB 0.692 69.653 68.868 0.154 0.000 0.996 275 T HN 0.352 nan 8.240 nan 0.000 0.513 276 F N 2.278 122.292 119.950 0.108 0.000 2.087 276 F HA -0.112 4.419 4.527 0.007 0.000 0.299 276 F C 2.021 177.891 175.800 0.116 0.000 1.100 276 F CA 1.863 59.928 58.000 0.108 0.000 1.226 276 F CB -1.067 37.989 39.000 0.094 0.000 0.983 276 F HN 0.821 nan 8.300 nan 0.000 0.479 277 E N -1.194 119.068 120.200 0.102 0.000 2.058 277 E HA -0.303 4.050 4.350 0.006 0.000 0.194 277 E C 2.060 178.669 176.600 0.016 0.000 0.997 277 E CA 1.730 58.107 56.400 -0.038 0.000 0.801 277 E CB -0.775 28.922 29.700 -0.005 0.000 0.746 277 E HN 0.671 nan 8.360 nan 0.000 0.450 278 H N 1.033 120.118 119.070 0.025 0.000 2.289 278 H HA -0.141 4.419 4.556 0.006 0.000 0.296 278 H C 1.904 177.228 175.328 -0.006 0.000 1.091 278 H CA 2.003 58.054 56.048 0.006 0.000 1.274 278 H CB 0.160 29.930 29.762 0.014 0.000 1.364 278 H HN 0.036 nan 8.280 nan 0.000 0.490 279 E N 0.382 120.661 120.200 0.132 0.000 2.077 279 E HA -0.145 4.208 4.350 0.006 0.000 0.193 279 E C 2.592 179.192 176.600 0.002 0.000 0.989 279 E CA 1.108 57.554 56.400 0.078 0.000 0.800 279 E CB -0.209 29.620 29.700 0.214 0.000 0.746 279 E HN 0.563 nan 8.360 nan 0.000 0.452 280 L N 0.258 121.470 121.223 -0.019 0.000 2.017 280 L HA -0.173 4.171 4.340 0.006 0.000 0.208 280 L C 2.727 179.573 176.870 -0.039 0.000 1.073 280 L CA 1.126 55.938 54.840 -0.047 0.000 0.745 280 L CB -0.440 41.520 42.059 -0.164 0.000 0.894 280 L HN 0.048 nan 8.230 nan 0.000 0.432 281 R N 0.324 120.774 120.500 -0.083 0.000 2.083 281 R HA -0.153 4.190 4.340 0.006 0.000 0.237 281 R C 2.082 178.337 176.300 -0.075 0.000 1.137 281 R CA 1.858 57.908 56.100 -0.084 0.000 0.951 281 R CB -0.831 29.390 30.300 -0.131 0.000 0.851 281 R HN 0.116 nan 8.270 nan 0.000 0.434 282 V N 0.804 120.631 119.914 -0.144 0.000 2.295 282 V HA -0.224 3.900 4.120 0.006 0.000 0.246 282 V C 2.410 178.597 176.094 0.155 0.000 1.049 282 V CA 1.982 64.260 62.300 -0.035 0.000 1.024 282 V CB -1.093 30.637 31.823 -0.154 0.000 0.648 282 V HN 0.577 nan 8.190 nan 0.000 0.447 283 A N 0.115 123.003 122.820 0.113 0.000 1.865 283 A HA -0.293 4.030 4.320 0.006 0.000 0.217 283 A C 2.425 180.130 177.584 0.201 0.000 1.191 283 A CA 2.296 54.472 52.037 0.232 0.000 0.623 283 A CB -0.676 18.469 19.000 0.241 0.000 0.826 283 A HN 0.474 nan 8.150 nan 0.000 0.444 284 R N 0.318 120.883 120.500 0.109 0.000 2.094 284 R HA -0.174 4.170 4.340 0.006 0.000 0.239 284 R C 2.081 178.407 176.300 0.045 0.000 1.137 284 R CA 2.144 58.282 56.100 0.063 0.000 0.943 284 R CB -0.608 29.706 30.300 0.023 0.000 0.850 284 R HN 0.736 nan 8.270 nan 0.000 0.433 285 I N -2.176 118.407 120.570 0.022 0.000 3.176 285 I HA -0.092 4.082 4.170 0.006 0.000 0.275 285 I C 0.448 176.474 176.117 -0.151 0.000 1.298 285 I CA 1.335 62.590 61.300 -0.075 0.000 1.445 285 I CB -0.243 37.676 38.000 -0.135 0.000 1.075 285 I HN 0.168 nan 8.210 nan 0.000 0.482 286 H N 1.346 120.432 119.070 0.025 0.000 2.594 286 H HA 0.380 4.940 4.556 0.007 0.000 0.279 286 H C 1.468 176.814 175.328 0.030 0.000 1.042 286 H CA 0.405 56.477 56.048 0.039 0.000 1.177 286 H CB 0.703 30.518 29.762 0.088 0.000 1.524 286 H HN 0.477 nan 8.280 nan 0.000 0.537 287 G N 1.289 110.152 108.800 0.104 0.000 2.249 287 G HA2 -0.332 3.631 3.960 0.006 0.000 0.273 287 G HA3 -0.332 3.631 3.960 0.006 0.000 0.273 287 G C 0.501 175.437 174.900 0.060 0.000 1.036 287 G CA 0.703 45.837 45.100 0.057 0.000 0.824 287 G HN 0.447 nan 8.290 nan 0.000 0.504 288 M N -0.739 118.925 119.600 0.107 0.000 2.705 288 M HA 0.307 4.790 4.480 0.006 0.000 0.387 288 M C 0.306 176.685 176.300 0.132 0.000 1.204 288 M CA -0.465 54.872 55.300 0.063 0.000 0.905 288 M CB 0.891 33.496 32.600 0.009 0.000 1.394 288 M HN 0.141 nan 8.290 nan 0.000 0.515 289 L N 1.135 122.431 121.223 0.122 0.000 2.356 289 L HA 0.448 4.792 4.340 0.006 0.000 0.282 289 L C 0.954 177.872 176.870 0.080 0.000 1.132 289 L CA 0.349 55.264 54.840 0.125 0.000 0.923 289 L CB 0.155 42.265 42.059 0.085 0.000 1.278 289 L HN 0.246 nan 8.230 nan 0.000 0.436 290 G N 2.417 111.272 108.800 0.091 0.000 2.408 290 G HA2 0.128 4.092 3.960 0.006 0.000 0.213 290 G HA3 0.128 4.092 3.960 0.006 0.000 0.213 290 G C 0.410 175.337 174.900 0.046 0.000 1.177 290 G CA 0.769 45.900 45.100 0.051 0.000 0.802 290 G HN 0.624 nan 8.290 nan 0.000 0.533 291 S N -2.443 113.297 115.700 0.068 0.000 2.611 291 S HA 0.541 5.015 4.470 0.006 0.000 0.268 291 S C -1.996 172.662 174.600 0.096 0.000 1.156 291 S CA -0.519 57.721 58.200 0.066 0.000 0.817 291 S CB 1.509 64.757 63.200 0.081 0.000 1.122 291 S HN 0.292 nan 8.310 nan 0.000 0.466 292 V N 2.385 122.353 119.914 0.091 0.000 2.656 292 V HA 0.521 4.644 4.120 0.006 0.000 0.307 292 V C -1.350 174.791 176.094 0.077 0.000 1.051 292 V CA -0.755 61.615 62.300 0.116 0.000 0.893 292 V CB 2.059 33.953 31.823 0.118 0.000 0.999 292 V HN 0.860 nan 8.190 nan 0.000 0.426 293 D N 3.599 124.040 120.400 0.068 0.000 2.443 293 D HA 0.518 5.161 4.640 0.006 0.000 0.221 293 D C 0.194 176.434 176.300 -0.100 0.000 1.097 293 D CA 0.029 54.025 54.000 -0.007 0.000 0.865 293 D CB 1.627 42.411 40.800 -0.026 0.000 1.034 293 D HN 0.733 nan 8.370 nan 0.000 0.511 294 A N 4.075 126.783 122.820 -0.187 0.000 2.671 294 A HA 0.345 4.669 4.320 0.006 0.000 0.306 294 A C 0.587 178.130 177.584 -0.069 0.000 1.473 294 A CA -0.384 51.562 52.037 -0.152 0.000 1.155 294 A CB -0.481 18.218 19.000 -0.503 0.000 1.123 294 A HN 0.704 nan 8.150 nan 0.000 0.545 295 N N 1.189 119.811 118.700 -0.129 0.000 3.455 295 N HA 0.679 5.422 4.740 0.006 0.000 0.358 295 N C -0.717 174.713 175.510 -0.132 0.000 1.580 295 N CA -0.841 52.123 53.050 -0.142 0.000 0.692 295 N CB 1.069 39.420 38.487 -0.227 0.000 1.978 295 N HN 0.465 nan 8.380 nan 0.000 0.651 296 Q N -0.399 119.317 119.800 -0.141 0.000 2.468 296 Q HA 0.389 4.733 4.340 0.006 0.000 0.263 296 Q C -1.825 174.111 176.000 -0.107 0.000 0.979 296 Q CA -0.803 54.935 55.803 -0.109 0.000 0.932 296 Q CB 1.852 30.577 28.738 -0.022 0.000 1.462 296 Q HN 0.823 nan 8.270 nan 0.000 0.403 297 G N 1.188 109.921 108.800 -0.113 0.000 2.887 297 G HA2 0.462 4.426 3.960 0.006 0.000 0.277 297 G HA3 0.462 4.426 3.960 0.006 0.000 0.277 297 G C -1.326 173.504 174.900 -0.117 0.000 1.346 297 G CA -0.257 44.770 45.100 -0.123 0.000 1.058 297 G HN 0.570 nan 8.290 nan 0.000 0.535 298 D N -0.358 119.941 120.400 -0.168 0.000 2.278 298 D HA 0.312 4.956 4.640 0.006 0.000 0.245 298 D C 1.081 177.271 176.300 -0.183 0.000 1.052 298 D CA -0.521 53.382 54.000 -0.162 0.000 0.834 298 D CB 1.750 42.428 40.800 -0.203 0.000 1.194 298 D HN 0.174 nan 8.370 nan 0.000 0.481 299 M N 2.896 122.419 119.600 -0.128 0.000 2.595 299 M HA -0.002 4.481 4.480 0.006 0.000 0.248 299 M C 0.838 177.060 176.300 -0.129 0.000 1.119 299 M CA 0.219 55.449 55.300 -0.118 0.000 1.079 299 M CB 0.463 33.017 32.600 -0.075 0.000 1.472 299 M HN 0.302 nan 8.290 nan 0.000 0.501 300 L N 0.006 121.141 121.223 -0.147 0.000 2.607 300 L HA 0.239 4.583 4.340 0.006 0.000 0.228 300 L C -0.147 176.591 176.870 -0.220 0.000 1.123 300 L CA 0.509 55.267 54.840 -0.137 0.000 0.890 300 L CB -0.388 41.613 42.059 -0.096 0.000 1.103 300 L HN 0.165 nan 8.230 nan 0.000 0.468 301 L N -0.915 120.086 121.223 -0.371 0.000 2.356 301 L HA 0.526 4.870 4.340 0.006 0.000 0.277 301 L C 1.106 177.589 176.870 -0.645 0.000 0.996 301 L CA -0.059 54.337 54.840 -0.741 0.000 0.822 301 L CB 1.530 42.896 42.059 -1.156 0.000 1.256 301 L HN -0.031 nan 8.230 nan 0.000 0.413 302 G N 2.064 110.619 108.800 -0.407 0.000 3.496 302 G HA2 0.262 4.226 3.960 0.006 0.000 0.273 302 G HA3 0.262 4.226 3.960 0.006 0.000 0.273 302 G C -0.599 174.356 174.900 0.092 0.000 1.279 302 G CA -0.115 44.929 45.100 -0.092 0.000 1.041 302 G HN 0.631 nan 8.290 nan 0.000 0.539 303 W N -1.296 120.002 121.300 -0.004 0.000 3.032 303 W HA 0.677 5.341 4.660 0.006 0.000 0.341 303 W C -1.368 175.150 176.519 -0.002 0.000 1.202 303 W CA -1.960 55.384 57.345 -0.002 0.000 1.132 303 W CB 0.703 30.174 29.460 0.018 0.000 1.465 303 W HN -0.166 nan 8.180 nan 0.000 0.576 304 D N 0.904 121.455 120.400 0.252 0.000 2.417 304 D HA 0.187 4.831 4.640 0.006 0.000 0.250 304 D C 1.267 177.687 176.300 0.200 0.000 1.166 304 D CA 0.844 54.931 54.000 0.144 0.000 0.881 304 D CB 1.508 42.395 40.800 0.147 0.000 1.164 304 D HN 0.548 nan 8.370 nan 0.000 0.467 305 T N -1.456 113.124 114.554 0.043 0.000 2.990 305 T HA 0.027 4.381 4.350 0.006 0.000 0.250 305 T C 0.249 174.946 174.700 -0.004 0.000 1.041 305 T CA -0.315 61.822 62.100 0.061 0.000 1.010 305 T CB 0.177 69.024 68.868 -0.036 0.000 1.003 305 T HN 0.322 nan 8.240 nan 0.000 0.499 306 D N 1.942 122.305 120.400 -0.061 0.000 2.689 306 D HA -0.117 4.526 4.640 0.006 0.000 0.237 306 D C -0.169 175.999 176.300 -0.219 0.000 1.148 306 D CA 0.733 54.641 54.000 -0.153 0.000 0.656 306 D CB -1.294 39.398 40.800 -0.180 0.000 1.050 306 D HN 0.694 nan 8.370 nan 0.000 0.426 307 E N -0.953 119.162 120.200 -0.142 0.000 2.374 307 E HA 0.297 4.651 4.350 0.006 0.000 0.260 307 E C 0.573 177.083 176.600 -0.151 0.000 1.101 307 E CA -0.508 55.840 56.400 -0.086 0.000 0.907 307 E CB 0.519 30.213 29.700 -0.008 0.000 1.014 307 E HN 0.006 nan 8.360 nan 0.000 0.427 308 F N 1.926 121.846 119.950 -0.050 0.000 2.471 308 F HA 0.140 4.670 4.527 0.006 0.000 0.353 308 F C -1.752 174.072 175.800 0.040 0.000 1.113 308 F CA -1.880 56.102 58.000 -0.031 0.000 1.262 308 F CB 0.312 39.233 39.000 -0.132 0.000 1.146 308 F HN 0.174 nan 8.300 nan 0.000 0.578 309 P HA 0.070 nan 4.420 nan 0.000 0.269 309 P C 0.251 177.672 177.300 0.200 0.000 1.263 309 P CA 0.280 63.541 63.100 0.268 0.000 0.813 309 P CB 0.419 32.431 31.700 0.519 0.000 0.868 310 T N -1.607 113.015 114.554 0.114 0.000 2.955 310 T HA 0.052 4.406 4.350 0.006 0.000 0.251 310 T C 0.599 175.310 174.700 0.019 0.000 1.002 310 T CA -0.040 62.100 62.100 0.067 0.000 0.970 310 T CB -0.278 68.627 68.868 0.062 0.000 1.091 310 T HN 0.218 nan 8.240 nan 0.000 0.495 311 D N 1.942 122.359 120.400 0.028 0.000 2.363 311 D HA 0.077 4.720 4.640 0.006 0.000 0.263 311 D C 1.044 177.326 176.300 -0.030 0.000 1.258 311 D CA -0.038 53.976 54.000 0.024 0.000 0.907 311 D CB 0.650 41.492 40.800 0.070 0.000 1.107 311 D HN 0.302 nan 8.370 nan 0.000 0.495 312 L N 3.989 125.147 121.223 -0.108 0.000 2.291 312 L HA -0.185 4.159 4.340 0.006 0.000 0.214 312 L C 1.679 178.447 176.870 -0.171 0.000 1.120 312 L CA 0.504 55.227 54.840 -0.195 0.000 0.799 312 L CB -0.317 41.575 42.059 -0.279 0.000 0.925 312 L HN 0.514 nan 8.230 nan 0.000 0.446 313 Y N -0.396 119.888 120.300 -0.027 0.000 2.200 313 Y HA -0.203 4.350 4.550 0.006 0.000 0.290 313 Y C 2.972 178.867 175.900 -0.008 0.000 1.137 313 Y CA 1.376 59.470 58.100 -0.010 0.000 1.163 313 Y CB -0.603 37.858 38.460 0.001 0.000 0.988 313 Y HN 0.055 nan 8.280 nan 0.000 0.518 314 S N -0.627 115.170 115.700 0.162 0.000 2.348 314 S HA -0.216 4.258 4.470 0.006 0.000 0.221 314 S C 2.282 176.912 174.600 0.050 0.000 1.033 314 S CA 2.053 60.340 58.200 0.145 0.000 1.010 314 S CB -0.728 62.578 63.200 0.175 0.000 0.891 314 S HN 0.722 nan 8.310 nan 0.000 0.442 315 T N -0.096 114.368 114.554 -0.151 0.000 2.684 315 T HA -0.133 4.220 4.350 0.006 0.000 0.267 315 T C 1.864 176.437 174.700 -0.213 0.000 1.036 315 T CA 1.974 63.772 62.100 -0.504 0.000 1.148 315 T CB -1.304 67.043 68.868 -0.868 0.000 0.863 315 T HN 0.330 nan 8.240 nan 0.000 0.436 316 T N 2.486 116.984 114.554 -0.092 0.000 2.652 316 T HA -0.008 4.346 4.350 0.006 0.000 0.267 316 T C 1.830 176.584 174.700 0.091 0.000 1.039 316 T CA 1.199 63.311 62.100 0.020 0.000 1.153 316 T CB -0.518 68.378 68.868 0.045 0.000 0.863 316 T HN 0.105 nan 8.240 nan 0.000 0.428 317 L N 0.993 122.263 121.223 0.079 0.000 2.131 317 L HA 0.076 4.419 4.340 0.006 0.000 0.210 317 L C 2.721 179.621 176.870 0.049 0.000 1.092 317 L CA 1.341 56.220 54.840 0.064 0.000 0.759 317 L CB -1.556 40.526 42.059 0.040 0.000 0.903 317 L HN 0.266 nan 8.230 nan 0.000 0.435 318 A N -1.474 121.349 122.820 0.005 0.000 1.872 318 A HA -0.156 4.168 4.320 0.006 0.000 0.214 318 A C 2.190 179.796 177.584 0.037 0.000 1.187 318 A CA 1.328 53.302 52.037 -0.106 0.000 0.614 318 A CB -0.351 18.579 19.000 -0.116 0.000 0.826 318 A HN 0.258 nan 8.150 nan 0.000 0.442 319 M N -1.641 118.035 119.600 0.127 0.000 2.202 319 M HA -0.133 4.350 4.480 0.006 0.000 0.262 319 M C 2.055 178.432 176.300 0.128 0.000 1.063 319 M CA 1.261 56.648 55.300 0.145 0.000 1.097 319 M CB -1.451 31.236 32.600 0.146 0.000 1.382 319 M HN 0.637 nan 8.290 nan 0.000 0.413 320 Y N 1.696 122.014 120.300 0.031 0.000 2.165 320 Y HA -0.227 4.326 4.550 0.005 0.000 0.286 320 Y C 2.241 178.152 175.900 0.018 0.000 1.155 320 Y CA 1.739 59.862 58.100 0.040 0.000 1.164 320 Y CB 0.024 38.526 38.460 0.070 0.000 0.978 320 Y HN 0.224 nan 8.280 nan 0.000 0.513 321 E N 0.258 120.583 120.200 0.208 0.000 2.072 321 E HA -0.168 4.185 4.350 0.006 0.000 0.191 321 E C 2.356 178.965 176.600 0.015 0.000 0.985 321 E CA 1.553 58.010 56.400 0.094 0.000 0.801 321 E CB -0.406 29.307 29.700 0.021 0.000 0.750 321 E HN 0.598 nan 8.360 nan 0.000 0.452 322 I N 0.935 121.514 120.570 0.015 0.000 2.226 322 I HA -0.253 3.920 4.170 0.006 0.000 0.245 322 I C 2.475 178.595 176.117 0.004 0.000 1.100 322 I CA 0.844 62.152 61.300 0.012 0.000 1.374 322 I CB -0.291 37.729 38.000 0.035 0.000 1.057 322 I HN 0.033 nan 8.210 nan 0.000 0.413 323 L N 0.449 121.662 121.223 -0.017 0.000 2.083 323 L HA -0.194 4.149 4.340 0.006 0.000 0.209 323 L C 2.510 179.338 176.870 -0.069 0.000 1.083 323 L CA 1.383 56.203 54.840 -0.032 0.000 0.752 323 L CB -0.574 41.445 42.059 -0.067 0.000 0.899 323 L HN 0.195 nan 8.230 nan 0.000 0.433 324 K N -0.015 120.310 120.400 -0.126 0.000 2.283 324 K HA -0.161 4.163 4.320 0.006 0.000 0.202 324 K C 1.510 178.078 176.600 -0.053 0.000 1.048 324 K CA 1.059 57.275 56.287 -0.118 0.000 0.948 324 K CB -0.212 32.200 32.500 -0.147 0.000 0.742 324 K HN 0.222 nan 8.250 nan 0.000 0.458 325 N N 0.016 118.699 118.700 -0.029 0.000 2.467 325 N HA -0.063 4.681 4.740 0.006 0.000 0.184 325 N C 0.599 176.105 175.510 -0.007 0.000 1.106 325 N CA 0.949 53.992 53.050 -0.011 0.000 0.892 325 N CB 0.408 38.896 38.487 0.002 0.000 0.969 325 N HN 0.241 nan 8.380 nan 0.000 0.454 326 G N -1.472 107.324 108.800 -0.006 0.000 2.132 326 G HA2 0.043 4.007 3.960 0.006 0.000 0.228 326 G HA3 0.043 4.007 3.960 0.006 0.000 0.228 326 G C 0.537 175.449 174.900 0.020 0.000 1.000 326 G CA 0.132 45.234 45.100 0.005 0.000 0.693 326 G HN 1.001 nan 8.290 nan 0.000 0.515 327 G N -1.772 107.046 108.800 0.030 0.000 2.631 327 G HA2 0.056 4.019 3.960 0.006 0.000 0.504 327 G HA3 0.056 4.019 3.960 0.006 0.000 0.504 327 G C 0.597 175.509 174.900 0.020 0.000 1.306 327 G CA -0.079 45.048 45.100 0.045 0.000 0.897 327 G HN 1.098 nan 8.290 nan 0.000 0.520 328 L N 1.803 123.032 121.223 0.011 0.000 2.478 328 L HA 0.298 4.642 4.340 0.006 0.000 0.223 328 L C 2.701 179.561 176.870 -0.016 0.000 1.140 328 L CA 1.602 56.437 54.840 -0.008 0.000 0.842 328 L CB -0.889 41.150 42.059 -0.033 0.000 0.953 328 L HN 2.003 nan 8.230 nan 0.000 0.452 329 G N 0.733 109.525 108.800 -0.014 0.000 2.815 329 G HA2 -0.491 3.472 3.960 0.006 0.000 0.326 329 G HA3 -0.491 3.472 3.960 0.006 0.000 0.326 329 G C 1.066 175.948 174.900 -0.030 0.000 1.191 329 G CA 1.002 46.090 45.100 -0.019 0.000 0.965 329 G HN 0.303 nan 8.290 nan 0.000 0.564 330 R N 1.585 122.065 120.500 -0.034 0.000 2.223 330 R HA 0.386 4.729 4.340 0.006 0.000 0.198 330 R C 1.893 178.145 176.300 -0.081 0.000 0.984 330 R CA 1.451 57.524 56.100 -0.045 0.000 1.018 330 R CB -0.420 29.861 30.300 -0.031 0.000 0.945 330 R HN 0.783 nan 8.270 nan 0.000 0.479 331 G N -1.375 107.388 108.800 -0.062 0.000 2.510 331 G HA2 0.535 4.498 3.960 0.006 0.000 0.280 331 G HA3 0.535 4.498 3.960 0.006 0.000 0.280 331 G C -0.353 174.457 174.900 -0.150 0.000 1.386 331 G CA -0.142 44.921 45.100 -0.062 0.000 1.047 331 G HN 0.351 nan 8.290 nan 0.000 0.527 332 G N -2.237 106.488 108.800 -0.124 0.000 2.682 332 G HA2 0.465 4.428 3.960 0.006 0.000 0.303 332 G HA3 0.465 4.428 3.960 0.006 0.000 0.303 332 G C -1.452 173.367 174.900 -0.135 0.000 1.341 332 G CA -0.905 44.088 45.100 -0.179 0.000 0.784 332 G HN 0.593 nan 8.290 nan 0.000 0.497 333 L N 2.305 123.415 121.223 -0.189 0.000 2.353 333 L HA 0.322 4.666 4.340 0.006 0.000 0.269 333 L C 0.461 177.108 176.870 -0.372 0.000 1.085 333 L CA -0.547 54.108 54.840 -0.308 0.000 0.938 333 L CB 0.558 42.345 42.059 -0.453 0.000 1.312 333 L HN 0.506 nan 8.230 nan 0.000 0.429 334 N N 2.539 121.091 118.700 -0.246 0.000 2.430 334 N HA 0.098 4.841 4.740 0.006 0.000 0.265 334 N C -0.636 174.693 175.510 -0.302 0.000 1.100 334 N CA -0.541 52.384 53.050 -0.209 0.000 0.961 334 N CB 0.620 39.070 38.487 -0.061 0.000 1.075 334 N HN 0.207 nan 8.380 nan 0.000 0.478 335 F N 2.437 122.340 119.950 -0.078 0.000 2.651 335 F HA 0.045 4.576 4.527 0.006 0.000 0.347 335 F C 1.187 176.837 175.800 -0.250 0.000 1.284 335 F CA -0.402 57.489 58.000 -0.181 0.000 1.175 335 F CB -0.148 38.762 39.000 -0.149 0.000 1.542 335 F HN 0.414 nan 8.300 nan 0.000 0.661 336 D N 2.665 123.033 120.400 -0.053 0.000 2.934 336 D HA 0.294 4.937 4.640 0.006 0.000 0.237 336 D C -0.018 176.244 176.300 -0.064 0.000 1.158 336 D CA 0.177 54.226 54.000 0.082 0.000 0.971 336 D CB -0.153 40.782 40.800 0.225 0.000 1.123 336 D HN 0.407 nan 8.370 nan 0.000 0.467 337 A N 1.201 123.791 122.820 -0.383 0.000 2.344 337 A HA 0.754 5.077 4.320 0.006 0.000 0.307 337 A C -0.468 176.608 177.584 -0.847 0.000 1.151 337 A CA -0.771 50.750 52.037 -0.859 0.000 0.842 337 A CB 1.817 19.733 19.000 -1.807 0.000 1.350 337 A HN 0.214 nan 8.150 nan 0.000 0.459 338 K N 0.358 120.357 120.400 -0.670 0.000 2.523 338 K HA 0.526 4.849 4.320 0.006 0.000 0.257 338 K C -0.797 175.864 176.600 0.102 0.000 0.932 338 K CA -0.533 55.579 56.287 -0.291 0.000 0.812 338 K CB 1.915 34.047 32.500 -0.614 0.000 1.326 338 K HN 1.115 nan 8.250 nan 0.000 0.433 339 V N 1.569 121.614 119.914 0.217 0.000 2.843 339 V HA 0.379 4.502 4.120 0.006 0.000 0.305 339 V C 0.245 176.409 176.094 0.117 0.000 1.065 339 V CA -0.574 61.832 62.300 0.178 0.000 1.116 339 V CB 0.398 32.276 31.823 0.092 0.000 0.968 339 V HN 0.733 nan 8.190 nan 0.000 0.487 340 R N 2.624 123.190 120.500 0.109 0.000 2.679 340 R HA 0.139 4.483 4.340 0.006 0.000 0.268 340 R C 1.444 177.818 176.300 0.125 0.000 1.044 340 R CA 0.192 56.355 56.100 0.104 0.000 1.105 340 R CB -0.303 30.051 30.300 0.090 0.000 0.989 340 R HN 0.891 nan 8.270 nan 0.000 0.447 341 R N 1.283 121.866 120.500 0.140 0.000 2.159 341 R HA -0.117 4.227 4.340 0.006 0.000 0.237 341 R C 1.769 178.223 176.300 0.257 0.000 1.131 341 R CA 1.811 58.015 56.100 0.173 0.000 0.982 341 R CB -0.348 30.038 30.300 0.144 0.000 0.868 341 R HN 0.815 nan 8.270 nan 0.000 0.453 342 G N -1.219 107.706 108.800 0.208 0.000 2.572 342 G HA2 -0.098 3.866 3.960 0.006 0.000 0.216 342 G HA3 -0.098 3.866 3.960 0.006 0.000 0.216 342 G C 0.303 175.246 174.900 0.072 0.000 1.133 342 G CA 0.194 45.433 45.100 0.232 0.000 0.791 342 G HN 0.210 nan 8.290 nan 0.000 0.538 343 S N 1.182 116.900 115.700 0.030 0.000 3.700 343 S HA 0.276 4.750 4.470 0.006 0.000 0.192 343 S C 0.456 175.014 174.600 -0.071 0.000 1.430 343 S CA -0.737 57.400 58.200 -0.105 0.000 0.999 343 S CB -0.353 62.837 63.200 -0.016 0.000 1.411 343 S HN 0.466 nan 8.310 nan 0.000 0.491 344 F N -0.105 119.871 119.950 0.043 0.000 2.765 344 F HA 0.434 4.964 4.527 0.006 0.000 0.302 344 F C 0.464 176.275 175.800 0.018 0.000 1.111 344 F CA -0.942 57.075 58.000 0.029 0.000 1.359 344 F CB -0.458 38.556 39.000 0.023 0.000 1.097 344 F HN 0.176 nan 8.300 nan 0.000 0.577 345 E N 1.926 122.041 120.200 -0.141 0.000 2.349 345 E HA 0.132 4.485 4.350 0.006 0.000 0.262 345 E C -1.716 174.897 176.600 0.022 0.000 1.088 345 E CA -1.859 54.525 56.400 -0.026 0.000 0.899 345 E CB 0.671 30.306 29.700 -0.108 0.000 1.044 345 E HN -0.060 nan 8.360 nan 0.000 0.420 346 P HA -0.163 nan 4.420 nan 0.000 0.216 346 P C 0.436 177.842 177.300 0.177 0.000 1.150 346 P CA 1.206 64.401 63.100 0.158 0.000 0.837 346 P CB 0.255 32.088 31.700 0.221 0.000 0.786 347 E N -0.654 119.587 120.200 0.068 0.000 2.338 347 E HA -0.143 4.211 4.350 0.006 0.000 0.197 347 E C 1.502 177.916 176.600 -0.310 0.000 1.007 347 E CA 0.807 57.144 56.400 -0.105 0.000 0.849 347 E CB -0.840 28.689 29.700 -0.284 0.000 0.774 347 E HN 0.331 nan 8.360 nan 0.000 0.506 348 D N 0.072 120.399 120.400 -0.121 0.000 2.264 348 D HA -0.086 4.557 4.640 0.006 0.000 0.208 348 D C 1.767 178.011 176.300 -0.093 0.000 0.966 348 D CA 0.542 54.511 54.000 -0.050 0.000 0.864 348 D CB 0.063 40.859 40.800 -0.007 0.000 0.933 348 D HN 0.253 nan 8.370 nan 0.000 0.499 349 L N -0.285 120.880 121.223 -0.098 0.000 2.083 349 L HA -0.164 4.180 4.340 0.006 0.000 0.209 349 L C 2.220 178.977 176.870 -0.187 0.000 1.083 349 L CA 0.897 55.636 54.840 -0.169 0.000 0.752 349 L CB -0.299 41.572 42.059 -0.313 0.000 0.899 349 L HN -0.030 nan 8.230 nan 0.000 0.433 350 F N -1.698 118.167 119.950 -0.142 0.000 2.149 350 F HA -0.151 4.379 4.527 0.006 0.000 0.294 350 F C 2.368 178.057 175.800 -0.185 0.000 1.095 350 F CA 0.946 58.809 58.000 -0.229 0.000 1.276 350 F CB -0.715 38.056 39.000 -0.381 0.000 1.023 350 F HN -0.097 nan 8.300 nan 0.000 0.480 351 Y N 0.488 120.803 120.300 0.026 0.000 2.114 351 Y HA -0.252 4.302 4.550 0.006 0.000 0.282 351 Y C 2.552 178.322 175.900 -0.216 0.000 1.165 351 Y CA 0.577 58.630 58.100 -0.079 0.000 1.148 351 Y CB -1.589 36.825 38.460 -0.076 0.000 0.972 351 Y HN 0.039 nan 8.280 nan 0.000 0.504 352 A N -0.298 122.381 122.820 -0.235 0.000 1.865 352 A HA -0.257 4.066 4.320 0.006 0.000 0.217 352 A C 1.931 178.878 177.584 -1.062 0.000 1.191 352 A CA 2.197 53.744 52.037 -0.816 0.000 0.623 352 A CB -1.171 17.034 19.000 -1.325 0.000 0.826 352 A HN 0.558 nan 8.150 nan 0.000 0.444 353 H N -0.470 118.098 119.070 -0.837 0.000 2.387 353 H HA 0.017 4.577 4.556 0.006 0.000 0.299 353 H C 1.911 177.008 175.328 -0.386 0.000 1.090 353 H CA 1.669 57.315 56.048 -0.670 0.000 1.332 353 H CB -0.220 29.291 29.762 -0.419 0.000 1.386 353 H HN 0.469 nan 8.280 nan 0.000 0.516 354 I N 0.039 120.589 120.570 -0.033 0.000 2.179 354 I HA -0.297 3.876 4.170 0.006 0.000 0.242 354 I C 2.643 178.829 176.117 0.114 0.000 1.088 354 I CA 1.000 62.398 61.300 0.164 0.000 1.357 354 I CB -0.423 37.645 38.000 0.113 0.000 1.051 354 I HN 0.320 nan 8.210 nan 0.000 0.409 355 A N 1.032 123.851 122.820 -0.001 0.000 1.892 355 A HA -0.200 4.124 4.320 0.006 0.000 0.218 355 A C 2.433 180.054 177.584 0.061 0.000 1.188 355 A CA 2.241 54.295 52.037 0.029 0.000 0.631 355 A CB -1.533 17.451 19.000 -0.026 0.000 0.822 355 A HN 0.483 nan 8.150 nan 0.000 0.447 356 G N -1.063 107.710 108.800 -0.044 0.000 2.408 356 G HA2 -0.149 3.814 3.960 0.006 0.000 0.217 356 G HA3 -0.149 3.814 3.960 0.006 0.000 0.217 356 G C 1.649 176.680 174.900 0.219 0.000 1.150 356 G CA 1.133 46.306 45.100 0.121 0.000 0.776 356 G HN 0.478 nan 8.290 nan 0.000 0.542 357 M N 0.405 119.942 119.600 -0.104 0.000 2.132 357 M HA 0.015 4.498 4.480 0.006 0.000 0.263 357 M C 2.063 178.498 176.300 0.225 0.000 1.065 357 M CA 1.235 56.431 55.300 -0.174 0.000 1.122 357 M CB -0.191 32.106 32.600 -0.506 0.000 1.365 357 M HN 0.011 nan 8.290 nan 0.000 0.411 358 D N 0.105 120.683 120.400 0.296 0.000 2.117 358 D HA -0.090 4.553 4.640 0.006 0.000 0.197 358 D C 2.125 178.597 176.300 0.287 0.000 0.987 358 D CA 1.247 55.494 54.000 0.411 0.000 0.829 358 D CB -0.143 40.947 40.800 0.483 0.000 0.961 358 D HN 0.181 nan 8.370 nan 0.000 0.460 359 S N -0.261 115.570 115.700 0.218 0.000 2.382 359 S HA -0.115 4.358 4.470 0.006 0.000 0.228 359 S C 1.758 176.388 174.600 0.050 0.000 1.027 359 S CA 0.600 58.850 58.200 0.085 0.000 0.991 359 S CB -0.270 62.977 63.200 0.078 0.000 0.823 359 S HN 0.223 nan 8.310 nan 0.000 0.469 360 F N 1.587 121.686 119.950 0.248 0.000 2.293 360 F HA 0.117 4.648 4.527 0.006 0.000 0.297 360 F C 2.389 178.329 175.800 0.233 0.000 1.089 360 F CA 0.490 58.658 58.000 0.280 0.000 1.377 360 F CB -0.545 38.724 39.000 0.449 0.000 1.051 360 F HN 0.152 nan 8.300 nan 0.000 0.511 361 A N -0.138 122.942 122.820 0.432 0.000 1.858 361 A HA -0.156 4.167 4.320 0.006 0.000 0.216 361 A C 2.345 180.041 177.584 0.187 0.000 1.190 361 A CA 2.061 54.308 52.037 0.350 0.000 0.617 361 A CB -1.244 18.034 19.000 0.464 0.000 0.827 361 A HN 0.137 nan 8.150 nan 0.000 0.443 362 V N 0.054 120.015 119.914 0.078 0.000 2.287 362 V HA -0.227 3.897 4.120 0.006 0.000 0.248 362 V C 2.846 178.915 176.094 -0.042 0.000 1.053 362 V CA 2.115 64.361 62.300 -0.089 0.000 1.027 362 V CB -1.585 30.042 31.823 -0.326 0.000 0.646 362 V HN 0.634 nan 8.190 nan 0.000 0.447 363 G N -0.197 108.574 108.800 -0.049 0.000 2.440 363 G HA2 -0.282 3.681 3.960 0.006 0.000 0.218 363 G HA3 -0.282 3.681 3.960 0.006 0.000 0.218 363 G C 1.589 176.513 174.900 0.040 0.000 1.154 363 G CA 1.276 46.348 45.100 -0.045 0.000 0.767 363 G HN 0.460 nan 8.290 nan 0.000 0.552 364 L N 1.440 122.710 121.223 0.077 0.000 2.017 364 L HA 0.099 4.442 4.340 0.006 0.000 0.208 364 L C 3.189 180.080 176.870 0.036 0.000 1.073 364 L CA 3.086 57.953 54.840 0.046 0.000 0.745 364 L CB -0.947 41.125 42.059 0.022 0.000 0.894 364 L HN 0.298 nan 8.230 nan 0.000 0.432 365 K N -0.549 119.882 120.400 0.052 0.000 1.991 365 K HA -0.165 4.158 4.320 0.006 0.000 0.212 365 K C 2.282 178.955 176.600 0.122 0.000 1.049 365 K CA 2.398 58.729 56.287 0.074 0.000 0.932 365 K CB -1.973 30.574 32.500 0.078 0.000 0.717 365 K HN 0.411 nan 8.250 nan 0.000 0.441 366 V N 0.202 120.176 119.914 0.099 0.000 2.453 366 V HA 0.066 4.190 4.120 0.006 0.000 0.247 366 V C 2.578 178.770 176.094 0.164 0.000 1.048 366 V CA 2.142 64.525 62.300 0.138 0.000 1.049 366 V CB -0.629 31.258 31.823 0.107 0.000 0.672 366 V HN 0.644 nan 8.190 nan 0.000 0.457 367 A N -0.543 122.369 122.820 0.152 0.000 1.940 367 A HA -0.296 4.027 4.320 0.006 0.000 0.219 367 A C 2.287 179.956 177.584 0.142 0.000 1.176 367 A CA 1.969 54.127 52.037 0.202 0.000 0.631 367 A CB -1.140 17.972 19.000 0.188 0.000 0.814 367 A HN 0.851 nan 8.150 nan 0.000 0.446 368 H N -0.451 118.631 119.070 0.020 0.000 2.353 368 H HA -0.046 4.514 4.556 0.007 0.000 0.300 368 H C 2.249 177.591 175.328 0.023 0.000 1.090 368 H CA 1.541 57.577 56.048 -0.020 0.000 1.327 368 H CB -0.054 29.678 29.762 -0.051 0.000 1.383 368 H HN 0.371 nan 8.280 nan 0.000 0.508 369 R N 0.297 120.816 120.500 0.031 0.000 2.081 369 R HA -0.092 4.252 4.340 0.006 0.000 0.235 369 R C 2.798 179.109 176.300 0.019 0.000 1.131 369 R CA 0.887 57.021 56.100 0.055 0.000 0.960 369 R CB -0.412 30.038 30.300 0.251 0.000 0.856 369 R HN 0.346 nan 8.270 nan 0.000 0.436 370 L N 0.557 121.764 121.223 -0.026 0.000 2.043 370 L HA -0.233 4.110 4.340 0.006 0.000 0.212 370 L C 2.443 179.226 176.870 -0.145 0.000 1.075 370 L CA 1.419 56.101 54.840 -0.263 0.000 0.752 370 L CB -0.400 41.572 42.059 -0.145 0.000 0.891 370 L HN 0.191 nan 8.230 nan 0.000 0.432 371 I N -0.287 120.222 120.570 -0.101 0.000 2.233 371 I HA -0.258 3.915 4.170 0.006 0.000 0.243 371 I C 2.654 178.667 176.117 -0.172 0.000 1.093 371 I CA 1.545 62.745 61.300 -0.167 0.000 1.380 371 I CB -0.417 37.407 38.000 -0.293 0.000 1.067 371 I HN 0.390 nan 8.210 nan 0.000 0.413 372 E N 0.956 121.007 120.200 -0.250 0.000 2.150 372 E HA -0.235 4.118 4.350 0.006 0.000 0.193 372 E C 1.049 177.595 176.600 -0.091 0.000 0.985 372 E CA 1.382 57.666 56.400 -0.194 0.000 0.814 372 E CB -0.210 29.322 29.700 -0.281 0.000 0.752 372 E HN 0.363 nan 8.360 nan 0.000 0.466 373 D N 0.877 121.237 120.400 -0.066 0.000 2.349 373 D HA 0.021 4.665 4.640 0.006 0.000 0.224 373 D C -0.015 176.256 176.300 -0.049 0.000 1.029 373 D CA 0.201 54.190 54.000 -0.018 0.000 0.879 373 D CB -0.050 40.794 40.800 0.072 0.000 0.906 373 D HN 0.178 nan 8.370 nan 0.000 0.528 374 R N -0.607 119.854 120.500 -0.066 0.000 3.502 374 R HA -0.171 4.172 4.340 0.006 0.000 0.266 374 R C 1.126 177.389 176.300 -0.062 0.000 1.077 374 R CA -0.100 55.980 56.100 -0.033 0.000 0.718 374 R CB -2.420 27.883 30.300 0.005 0.000 1.120 374 R HN 0.138 nan 8.270 nan 0.000 0.457 375 V N -0.453 119.324 119.914 -0.228 0.000 2.252 375 V HA -0.286 3.838 4.120 0.006 0.000 0.249 375 V C 1.958 177.922 176.094 -0.217 0.000 1.056 375 V CA 2.558 64.624 62.300 -0.390 0.000 1.022 375 V CB -0.450 30.819 31.823 -0.923 0.000 0.641 375 V HN 0.279 nan 8.190 nan 0.000 0.445 376 F N -0.204 119.764 119.950 0.030 0.000 2.317 376 F HA 0.088 4.618 4.527 0.004 0.000 0.293 376 F C 2.251 178.141 175.800 0.149 0.000 1.085 376 F CA 0.395 58.449 58.000 0.090 0.000 1.390 376 F CB -0.983 38.033 39.000 0.027 0.000 1.077 376 F HN 0.143 nan 8.300 nan 0.000 0.517 377 D N 0.509 121.083 120.400 0.290 0.000 2.123 377 D HA -0.190 4.454 4.640 0.006 0.000 0.196 377 D C 2.104 178.497 176.300 0.155 0.000 0.992 377 D CA 1.333 55.449 54.000 0.192 0.000 0.833 377 D CB -0.304 40.572 40.800 0.127 0.000 0.954 377 D HN 0.200 nan 8.370 nan 0.000 0.455 378 E N 0.093 120.380 120.200 0.146 0.000 2.065 378 E HA -0.207 4.147 4.350 0.006 0.000 0.201 378 E C 1.877 178.600 176.600 0.206 0.000 1.016 378 E CA 0.933 57.417 56.400 0.141 0.000 0.818 378 E CB -0.522 29.250 29.700 0.119 0.000 0.749 378 E HN 0.243 nan 8.360 nan 0.000 0.453 379 F N 0.513 120.522 119.950 0.099 0.000 2.113 379 F HA -0.047 4.483 4.527 0.005 0.000 0.297 379 F C 2.070 177.954 175.800 0.140 0.000 1.103 379 F CA 1.369 59.434 58.000 0.108 0.000 1.248 379 F CB -0.465 38.605 39.000 0.118 0.000 0.999 379 F HN 0.064 nan 8.300 nan 0.000 0.475 380 I N 0.181 120.777 120.570 0.043 0.000 2.208 380 I HA -0.317 3.857 4.170 0.006 0.000 0.245 380 I C 2.535 178.699 176.117 0.079 0.000 1.097 380 I CA 1.916 63.230 61.300 0.023 0.000 1.363 380 I CB -0.675 37.387 38.000 0.103 0.000 1.051 380 I HN 0.271 nan 8.210 nan 0.000 0.413 381 E N 0.898 121.133 120.200 0.059 0.000 2.085 381 E HA -0.295 4.059 4.350 0.006 0.000 0.194 381 E C 2.146 178.780 176.600 0.056 0.000 0.994 381 E CA 1.455 57.890 56.400 0.059 0.000 0.801 381 E CB -0.017 29.716 29.700 0.055 0.000 0.743 381 E HN 0.441 nan 8.360 nan 0.000 0.453 382 E N 0.690 120.901 120.200 0.018 0.000 2.072 382 E HA -0.203 4.150 4.350 0.006 0.000 0.191 382 E C 2.241 178.805 176.600 -0.060 0.000 0.985 382 E CA 1.131 57.533 56.400 0.004 0.000 0.801 382 E CB -0.101 29.632 29.700 0.054 0.000 0.750 382 E HN 0.271 nan 8.360 nan 0.000 0.452 383 R N -0.883 119.484 120.500 -0.221 0.000 2.280 383 R HA -0.091 4.252 4.340 0.006 0.000 0.207 383 R C 0.761 176.923 176.300 -0.229 0.000 1.043 383 R CA 0.923 56.839 56.100 -0.307 0.000 1.006 383 R CB -0.292 29.619 30.300 -0.649 0.000 0.885 383 R HN 0.204 nan 8.270 nan 0.000 0.467 384 Y N 1.866 122.124 120.300 -0.072 0.000 2.555 384 Y HA 0.198 4.751 4.550 0.004 0.000 0.259 384 Y C 1.481 177.442 175.900 0.103 0.000 1.179 384 Y CA -0.322 57.812 58.100 0.056 0.000 1.230 384 Y CB 0.693 39.174 38.460 0.034 0.000 1.146 384 Y HN 0.122 nan 8.280 nan 0.000 0.526 385 K N -0.887 119.598 120.400 0.142 0.000 2.504 385 K HA -0.065 4.258 4.320 0.006 0.000 0.195 385 K C 1.308 177.934 176.600 0.043 0.000 1.036 385 K CA 1.281 57.625 56.287 0.095 0.000 0.984 385 K CB -0.252 32.278 32.500 0.050 0.000 0.788 385 K HN 0.110 nan 8.250 nan 0.000 0.488 386 S N 0.756 116.443 115.700 -0.022 0.000 2.419 386 S HA -0.150 4.324 4.470 0.006 0.000 0.235 386 S C 0.997 175.449 174.600 -0.247 0.000 1.019 386 S CA 0.821 58.915 58.200 -0.177 0.000 0.982 386 S CB -0.515 62.489 63.200 -0.326 0.000 0.789 386 S HN 0.423 nan 8.310 nan 0.000 0.490 387 Y N 1.679 121.999 120.300 0.033 0.000 2.502 387 Y HA 0.192 4.749 4.550 0.012 0.000 0.295 387 Y C 2.223 178.132 175.900 0.015 0.000 1.193 387 Y CA 0.177 58.294 58.100 0.028 0.000 1.295 387 Y CB -0.448 38.044 38.460 0.054 0.000 1.059 387 Y HN 0.193 nan 8.280 nan 0.000 0.514 388 T N -0.657 113.955 114.554 0.097 0.000 3.040 388 T HA 0.039 4.393 4.350 0.006 0.000 0.252 388 T C 0.553 175.268 174.700 0.025 0.000 1.064 388 T CA 0.385 62.522 62.100 0.061 0.000 1.110 388 T CB 0.162 69.061 68.868 0.052 0.000 0.921 388 T HN 0.415 nan 8.240 nan 0.000 0.480 389 E N -0.434 119.764 120.200 -0.002 0.000 2.431 389 E HA 0.603 4.957 4.350 0.006 0.000 0.268 389 E C 0.787 177.360 176.600 -0.044 0.000 0.953 389 E CA -0.838 55.552 56.400 -0.017 0.000 0.810 389 E CB 0.834 30.525 29.700 -0.015 0.000 1.369 389 E HN 0.062 nan 8.360 nan 0.000 0.440 390 G N 1.016 109.791 108.800 -0.042 0.000 2.660 390 G HA2 -0.402 3.561 3.960 0.006 0.000 0.338 390 G HA3 -0.402 3.561 3.960 0.006 0.000 0.338 390 G C 0.836 175.676 174.900 -0.100 0.000 1.336 390 G CA 0.983 46.044 45.100 -0.064 0.000 0.990 390 G HN 0.658 nan 8.290 nan 0.000 0.537 391 I N 1.820 122.279 120.570 -0.185 0.000 2.208 391 I HA 0.018 4.192 4.170 0.006 0.000 0.245 391 I C 2.921 178.940 176.117 -0.163 0.000 1.097 391 I CA 2.828 63.979 61.300 -0.248 0.000 1.363 391 I CB -0.952 36.706 38.000 -0.571 0.000 1.051 391 I HN 0.675 nan 8.210 nan 0.000 0.413 392 G N -0.004 108.678 108.800 -0.197 0.000 2.446 392 G HA2 -0.313 3.651 3.960 0.006 0.000 0.217 392 G HA3 -0.313 3.651 3.960 0.006 0.000 0.217 392 G C 1.940 176.859 174.900 0.032 0.000 1.168 392 G CA 0.770 45.756 45.100 -0.190 0.000 0.771 392 G HN 0.335 nan 8.290 nan 0.000 0.551 393 R N 0.514 121.018 120.500 0.007 0.000 2.120 393 R HA -0.056 4.288 4.340 0.006 0.000 0.234 393 R C 2.484 178.807 176.300 0.039 0.000 1.123 393 R CA 1.373 57.499 56.100 0.045 0.000 0.975 393 R CB -0.239 30.073 30.300 0.020 0.000 0.866 393 R HN 0.518 nan 8.270 nan 0.000 0.446 394 E N 0.243 120.450 120.200 0.011 0.000 2.051 394 E HA -0.197 4.156 4.350 0.006 0.000 0.192 394 E C 2.106 178.730 176.600 0.041 0.000 0.991 394 E CA 1.318 57.726 56.400 0.014 0.000 0.799 394 E CB -0.176 29.518 29.700 -0.010 0.000 0.748 394 E HN 0.368 nan 8.360 nan 0.000 0.449 395 I N 0.911 121.519 120.570 0.064 0.000 2.151 395 I HA -0.298 3.876 4.170 0.006 0.000 0.243 395 I C 2.452 178.628 176.117 0.098 0.000 1.080 395 I CA 1.062 62.425 61.300 0.106 0.000 1.339 395 I CB -0.331 37.785 38.000 0.194 0.000 1.039 395 I HN -0.015 nan 8.210 nan 0.000 0.409 396 V N 0.401 120.384 119.914 0.114 0.000 2.323 396 V HA -0.191 3.933 4.120 0.006 0.000 0.244 396 V C 2.363 178.479 176.094 0.036 0.000 1.041 396 V CA 1.599 63.940 62.300 0.069 0.000 1.025 396 V CB -0.631 31.240 31.823 0.081 0.000 0.656 396 V HN 0.388 nan 8.190 nan 0.000 0.451 397 E N 0.430 120.652 120.200 0.035 0.000 2.333 397 E HA -0.069 4.285 4.350 0.006 0.000 0.198 397 E C 1.746 178.356 176.600 0.017 0.000 1.007 397 E CA 0.966 57.378 56.400 0.020 0.000 0.845 397 E CB -0.441 29.270 29.700 0.017 0.000 0.766 397 E HN 0.720 nan 8.360 nan 0.000 0.507 398 G N 1.314 110.128 108.800 0.024 0.000 2.204 398 G HA2 -0.266 3.698 3.960 0.006 0.000 0.244 398 G HA3 -0.266 3.698 3.960 0.006 0.000 0.244 398 G C 0.626 175.538 174.900 0.020 0.000 1.062 398 G CA 0.762 45.874 45.100 0.020 0.000 0.798 398 G HN 0.320 nan 8.290 nan 0.000 0.496 399 T N -1.651 112.918 114.554 0.025 0.000 3.182 399 T HA 0.700 5.054 4.350 0.006 0.000 0.277 399 T C 0.920 175.640 174.700 0.033 0.000 1.013 399 T CA 1.436 63.550 62.100 0.023 0.000 0.900 399 T CB -0.222 68.656 68.868 0.017 0.000 1.098 399 T HN 1.554 nan 8.240 nan 0.000 0.543 400 A N 1.447 124.293 122.820 0.044 0.000 2.337 400 A HA 0.796 5.119 4.320 0.006 0.000 0.331 400 A C -0.752 176.882 177.584 0.084 0.000 1.137 400 A CA -0.741 51.333 52.037 0.062 0.000 0.807 400 A CB 1.238 20.275 19.000 0.061 0.000 1.250 400 A HN 0.638 nan 8.150 nan 0.000 0.468 401 D N -0.861 119.612 120.400 0.121 0.000 2.652 401 D HA 0.453 5.097 4.640 0.006 0.000 0.285 401 D C 0.004 176.460 176.300 0.260 0.000 1.173 401 D CA -0.598 53.489 54.000 0.145 0.000 0.981 401 D CB 0.016 40.889 40.800 0.123 0.000 1.440 401 D HN 0.109 nan 8.370 nan 0.000 0.485 402 F N 0.178 120.095 119.950 -0.055 0.000 2.250 402 F HA -0.140 4.390 4.527 0.005 0.000 0.301 402 F C 2.196 177.932 175.800 -0.106 0.000 1.077 402 F CA 1.181 59.116 58.000 -0.107 0.000 1.348 402 F CB -0.720 38.168 39.000 -0.186 0.000 1.040 402 F HN 0.437 nan 8.300 nan 0.000 0.509 403 H N 0.226 119.421 119.070 0.207 0.000 2.293 403 H HA -0.095 4.464 4.556 0.005 0.000 0.300 403 H C 2.181 177.561 175.328 0.087 0.000 1.082 403 H CA 1.573 57.691 56.048 0.116 0.000 1.308 403 H CB -0.340 29.473 29.762 0.085 0.000 1.375 403 H HN 0.234 nan 8.280 nan 0.000 0.495 404 K N 0.522 121.054 120.400 0.220 0.000 2.057 404 K HA -0.064 4.260 4.320 0.006 0.000 0.207 404 K C 2.507 179.180 176.600 0.121 0.000 1.049 404 K CA 0.817 57.187 56.287 0.138 0.000 0.931 404 K CB -0.098 32.462 32.500 0.100 0.000 0.714 404 K HN 0.110 nan 8.250 nan 0.000 0.440 405 L N 1.058 122.348 121.223 0.112 0.000 2.046 405 L HA -0.197 4.147 4.340 0.006 0.000 0.208 405 L C 2.706 179.620 176.870 0.073 0.000 1.077 405 L CA 1.352 56.245 54.840 0.087 0.000 0.747 405 L CB -0.431 41.666 42.059 0.064 0.000 0.896 405 L HN 0.313 nan 8.230 nan 0.000 0.432 406 E N 0.491 120.711 120.200 0.032 0.000 2.047 406 E HA -0.241 4.113 4.350 0.006 0.000 0.191 406 E C 2.251 178.876 176.600 0.041 0.000 0.987 406 E CA 1.158 57.560 56.400 0.003 0.000 0.799 406 E CB 0.000 29.692 29.700 -0.013 0.000 0.752 406 E HN 0.432 nan 8.360 nan 0.000 0.449 407 A N 1.366 124.235 122.820 0.081 0.000 1.917 407 A HA -0.268 4.056 4.320 0.006 0.000 0.219 407 A C 2.191 179.823 177.584 0.080 0.000 1.182 407 A CA 1.908 53.992 52.037 0.077 0.000 0.633 407 A CB -1.073 17.983 19.000 0.093 0.000 0.819 407 A HN 0.546 nan 8.150 nan 0.000 0.448 408 H N -0.385 118.688 119.070 0.006 0.000 2.299 408 H HA -0.048 4.508 4.556 0.001 0.000 0.302 408 H C 2.335 177.653 175.328 -0.016 0.000 1.078 408 H CA 1.534 57.579 56.048 -0.005 0.000 1.323 408 H CB -0.123 29.635 29.762 -0.007 0.000 1.381 408 H HN 0.429 nan 8.280 nan 0.000 0.498 409 A N 1.157 123.962 122.820 -0.026 0.000 2.024 409 A HA -0.117 4.206 4.320 0.006 0.000 0.220 409 A C 2.692 180.213 177.584 -0.106 0.000 1.164 409 A CA 1.098 53.080 52.037 -0.091 0.000 0.643 409 A CB -0.779 18.199 19.000 -0.037 0.000 0.806 409 A HN 0.441 nan 8.150 nan 0.000 0.451 410 L N -0.445 120.736 121.223 -0.070 0.000 2.141 410 L HA -0.208 4.136 4.340 0.006 0.000 0.209 410 L C 2.704 179.530 176.870 -0.072 0.000 1.094 410 L CA 1.563 56.370 54.840 -0.056 0.000 0.763 410 L CB -0.334 41.710 42.059 -0.025 0.000 0.908 410 L HN 0.746 nan 8.230 nan 0.000 0.437 411 Q N -0.813 118.924 119.800 -0.105 0.000 2.360 411 Q HA 0.061 4.405 4.340 0.006 0.000 0.202 411 Q C 0.154 176.071 176.000 -0.140 0.000 0.915 411 Q CA -0.139 55.602 55.803 -0.104 0.000 0.943 411 Q CB 0.296 28.979 28.738 -0.092 0.000 1.064 411 Q HN 0.189 nan 8.270 nan 0.000 0.511 412 L N 1.766 122.886 121.223 -0.172 0.000 2.326 412 L HA 0.448 4.791 4.340 0.006 0.000 0.278 412 L C 0.846 177.658 176.870 -0.098 0.000 1.092 412 L CA 0.248 54.988 54.840 -0.167 0.000 0.810 412 L CB 1.266 43.205 42.059 -0.201 0.000 1.153 412 L HN 0.249 nan 8.230 nan 0.000 0.439 413 G N 2.033 110.786 108.800 -0.078 0.000 3.086 413 G HA2 0.412 4.375 3.960 0.006 0.000 0.159 413 G HA3 0.412 4.375 3.960 0.006 0.000 0.159 413 G C -0.322 174.551 174.900 -0.046 0.000 1.654 413 G CA 0.353 45.421 45.100 -0.053 0.000 1.078 413 G HN 0.711 nan 8.290 nan 0.000 0.558 414 E N -0.512 119.667 120.200 -0.035 0.000 2.289 414 E HA 0.528 4.882 4.350 0.006 0.000 0.278 414 E C -0.052 176.530 176.600 -0.030 0.000 1.032 414 E CA -0.603 55.779 56.400 -0.029 0.000 0.854 414 E CB 0.527 30.214 29.700 -0.021 0.000 1.046 414 E HN 0.409 nan 8.360 nan 0.000 0.409 415 I N 2.136 122.689 120.570 -0.029 0.000 2.474 415 I HA 0.146 4.319 4.170 0.006 0.000 0.287 415 I C 0.555 176.660 176.117 -0.020 0.000 1.048 415 I CA -0.141 61.143 61.300 -0.027 0.000 1.383 415 I CB 1.312 39.297 38.000 -0.026 0.000 1.412 415 I HN 0.628 nan 8.210 nan 0.000 0.531 416 Q N 5.418 125.206 119.800 -0.019 0.000 2.316 416 Q HA 0.435 4.779 4.340 0.006 0.000 0.264 416 Q C -1.213 174.778 176.000 -0.015 0.000 0.987 416 Q CA -0.590 55.205 55.803 -0.014 0.000 0.852 416 Q CB 2.007 30.739 28.738 -0.010 0.000 1.287 416 Q HN 0.578 nan 8.270 nan 0.000 0.448 417 N N 0.871 119.564 118.700 -0.011 0.000 2.457 417 N HA 0.421 5.164 4.740 0.006 0.000 0.290 417 N C -1.096 174.415 175.510 0.002 0.000 1.232 417 N CA -0.752 52.290 53.050 -0.013 0.000 0.852 417 N CB 1.501 39.979 38.487 -0.015 0.000 1.313 417 N HN 0.346 nan 8.380 nan 0.000 0.522 418 Q N -0.245 119.562 119.800 0.011 0.000 2.359 418 Q HA 0.462 4.805 4.340 0.006 0.000 0.275 418 Q C -0.802 175.239 176.000 0.068 0.000 1.082 418 Q CA -0.796 55.033 55.803 0.044 0.000 0.849 418 Q CB 1.763 30.542 28.738 0.070 0.000 1.377 418 Q HN 0.393 nan 8.270 nan 0.000 0.452 419 S N -0.482 115.270 115.700 0.086 0.000 2.563 419 S HA 0.118 4.592 4.470 0.006 0.000 0.284 419 S C 1.096 175.805 174.600 0.183 0.000 1.331 419 S CA 0.345 58.599 58.200 0.090 0.000 1.047 419 S CB 0.255 63.485 63.200 0.050 0.000 0.859 419 S HN 0.778 nan 8.310 nan 0.000 0.514 420 G N 2.222 111.107 108.800 0.142 0.000 2.572 420 G HA2 -0.008 3.955 3.960 0.006 0.000 0.216 420 G HA3 -0.008 3.955 3.960 0.006 0.000 0.216 420 G C 0.478 175.487 174.900 0.183 0.000 1.133 420 G CA -0.192 45.039 45.100 0.219 0.000 0.791 420 G HN 0.760 nan 8.290 nan 0.000 0.538 421 R N -0.546 119.965 120.500 0.019 0.000 3.531 421 R HA -0.203 4.140 4.340 0.006 0.000 0.280 421 R C 1.448 177.687 176.300 -0.101 0.000 1.130 421 R CA 1.018 57.036 56.100 -0.137 0.000 0.757 421 R CB -2.116 27.890 30.300 -0.490 0.000 1.218 421 R HN 0.680 nan 8.270 nan 0.000 0.454 422 Q N 0.859 120.638 119.800 -0.034 0.000 2.061 422 Q HA -0.204 4.139 4.340 0.006 0.000 0.204 422 Q C 1.096 177.070 176.000 -0.043 0.000 0.984 422 Q CA 2.194 57.976 55.803 -0.035 0.000 0.846 422 Q CB 0.122 28.846 28.738 -0.023 0.000 0.902 422 Q HN 0.454 nan 8.270 nan 0.000 0.421 423 E N -0.085 120.093 120.200 -0.038 0.000 2.110 423 E HA -0.143 4.210 4.350 0.006 0.000 0.193 423 E C 1.990 178.574 176.600 -0.025 0.000 0.988 423 E CA 0.824 57.206 56.400 -0.029 0.000 0.804 423 E CB -0.070 29.616 29.700 -0.024 0.000 0.745 423 E HN 0.197 nan 8.360 nan 0.000 0.458 424 R N 0.034 120.507 120.500 -0.045 0.000 2.070 424 R HA -0.115 4.228 4.340 0.006 0.000 0.233 424 R C 2.044 178.335 176.300 -0.014 0.000 1.137 424 R CA 1.033 57.105 56.100 -0.048 0.000 0.945 424 R CB -0.513 29.721 30.300 -0.109 0.000 0.845 424 R HN 0.185 nan 8.270 nan 0.000 0.430 425 L N 1.163 122.375 121.223 -0.019 0.000 2.042 425 L HA -0.190 4.154 4.340 0.006 0.000 0.210 425 L C 2.293 179.241 176.870 0.131 0.000 1.076 425 L CA 1.778 56.676 54.840 0.096 0.000 0.749 425 L CB -0.725 41.354 42.059 0.033 0.000 0.893 425 L HN 0.014 nan 8.230 nan 0.000 0.432 426 K N -1.265 119.157 120.400 0.037 0.000 2.057 426 K HA -0.099 4.225 4.320 0.006 0.000 0.206 426 K C 2.039 178.682 176.600 0.072 0.000 1.050 426 K CA 1.538 57.843 56.287 0.030 0.000 0.935 426 K CB -0.320 32.163 32.500 -0.027 0.000 0.715 426 K HN 0.262 nan 8.250 nan 0.000 0.439 427 T N 1.147 115.735 114.554 0.057 0.000 2.746 427 T HA -0.117 4.237 4.350 0.006 0.000 0.267 427 T C 1.457 176.219 174.700 0.103 0.000 1.039 427 T CA 0.923 63.063 62.100 0.068 0.000 1.142 427 T CB -0.166 68.727 68.868 0.041 0.000 0.866 427 T HN -0.009 nan 8.240 nan 0.000 0.444 428 L N 0.938 122.223 121.223 0.104 0.000 2.012 428 L HA 0.007 4.350 4.340 0.006 0.000 0.210 428 L C 2.311 179.280 176.870 0.165 0.000 1.073 428 L CA 1.352 56.264 54.840 0.120 0.000 0.748 428 L CB -1.371 40.714 42.059 0.042 0.000 0.891 428 L HN 0.221 nan 8.230 nan 0.000 0.431 429 L N -0.265 121.066 121.223 0.180 0.000 2.043 429 L HA -0.275 4.069 4.340 0.006 0.000 0.212 429 L C 2.170 179.187 176.870 0.245 0.000 1.075 429 L CA 1.945 56.922 54.840 0.227 0.000 0.752 429 L CB -0.820 41.411 42.059 0.285 0.000 0.891 429 L HN 0.420 nan 8.230 nan 0.000 0.432 430 N N -1.273 117.565 118.700 0.229 0.000 2.142 430 N HA -0.261 4.483 4.740 0.006 0.000 0.186 430 N C 1.777 177.374 175.510 0.145 0.000 1.023 430 N CA 1.217 54.387 53.050 0.201 0.000 0.852 430 N CB -0.141 38.451 38.487 0.174 0.000 0.998 430 N HN 0.589 nan 8.380 nan 0.000 0.424 431 Q N 0.446 120.341 119.800 0.159 0.000 2.061 431 Q HA -0.217 4.127 4.340 0.006 0.000 0.204 431 Q C 1.438 177.492 176.000 0.090 0.000 0.984 431 Q CA 1.536 57.408 55.803 0.115 0.000 0.846 431 Q CB -0.178 28.638 28.738 0.129 0.000 0.902 431 Q HN 0.417 nan 8.270 nan 0.000 0.421 432 Y N 0.158 120.460 120.300 0.004 0.000 2.274 432 Y HA -0.202 4.352 4.550 0.006 0.000 0.290 432 Y C 2.171 178.065 175.900 -0.010 0.000 1.145 432 Y CA 0.820 58.916 58.100 -0.007 0.000 1.203 432 Y CB -0.248 38.199 38.460 -0.022 0.000 0.984 432 Y HN 0.249 nan 8.280 nan 0.000 0.533 433 L N -0.371 120.928 121.223 0.127 0.000 1.994 433 L HA -0.199 4.145 4.340 0.006 0.000 0.208 433 L C 1.869 178.724 176.870 -0.025 0.000 1.071 433 L CA 1.772 56.616 54.840 0.007 0.000 0.745 433 L CB -1.176 40.844 42.059 -0.064 0.000 0.892 433 L HN 0.187 nan 8.230 nan 0.000 0.431 434 L N -0.194 121.024 121.223 -0.008 0.000 2.456 434 L HA -0.083 4.260 4.340 0.006 0.000 0.224 434 L C 1.989 178.845 176.870 -0.023 0.000 1.148 434 L CA 1.009 55.840 54.840 -0.016 0.000 0.825 434 L CB -1.092 40.967 42.059 -0.000 0.000 0.937 434 L HN 0.375 nan 8.230 nan 0.000 0.450 435 E N -1.054 119.116 120.200 -0.050 0.000 2.359 435 E HA -0.000 4.353 4.350 0.006 0.000 0.187 435 E C 1.863 178.442 176.600 -0.036 0.000 1.081 435 E CA -0.236 56.118 56.400 -0.076 0.000 0.929 435 E CB 0.334 29.920 29.700 -0.191 0.000 1.086 435 E HN 0.145 nan 8.360 nan 0.000 0.462 436 V N 1.069 120.981 119.914 -0.003 0.000 2.626 436 V HA -0.222 3.901 4.120 0.006 0.000 0.252 436 V C 1.379 177.530 176.094 0.094 0.000 1.067 436 V CA 0.819 63.141 62.300 0.036 0.000 1.081 436 V CB -0.567 31.255 31.823 -0.003 0.000 0.686 436 V HN 0.514 nan 8.190 nan 0.000 0.468 437 C N 0.000 119.352 119.300 0.087 0.000 2.653 437 C HA 0.000 4.464 4.460 0.006 0.000 0.325 437 C CA 0.000 59.076 59.018 0.097 0.000 1.963 437 C CB 0.000 27.778 27.740 0.063 0.000 2.134 437 C HN 0.000 nan 8.230 nan 0.000 0.568