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 2hpb_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFALEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.298 176.300 -0.003 0.000 1.140 19 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 19 M CB 0.000 32.602 32.600 0.003 0.000 1.302 20 G N 0.180 108.985 108.800 0.009 0.000 2.743 20 G HA2 0.371 4.331 3.960 -0.000 0.000 0.206 20 G HA3 0.371 4.331 3.960 -0.000 0.000 0.206 20 G C 0.073 174.981 174.900 0.014 0.000 1.115 20 G CA 0.891 45.997 45.100 0.010 0.000 0.782 20 G HN 0.867 nan 8.290 nan 0.000 0.524 21 S N -1.237 114.476 115.700 0.022 0.000 2.565 21 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 21 S C -1.491 173.128 174.600 0.031 0.000 1.153 21 S CA -0.787 57.426 58.200 0.022 0.000 0.835 21 S CB 2.269 65.481 63.200 0.021 0.000 1.122 21 S HN 0.394 nan 8.310 nan 0.000 0.462 22 I N 0.769 121.354 120.570 0.025 0.000 2.769 22 I HA 0.742 4.912 4.170 -0.000 0.000 0.298 22 I C -1.427 174.699 176.117 0.014 0.000 1.128 22 I CA -0.069 61.250 61.300 0.030 0.000 1.031 22 I CB 2.342 40.363 38.000 0.035 0.000 1.235 22 I HN 0.912 nan 8.210 nan 0.000 0.423 23 T N 4.602 119.160 114.554 0.006 0.000 2.909 23 T HA 0.302 4.652 4.350 -0.000 0.000 0.299 23 T C -1.186 173.485 174.700 -0.047 0.000 1.073 23 T CA -0.544 61.543 62.100 -0.021 0.000 0.999 23 T CB 1.794 70.644 68.868 -0.030 0.000 1.098 23 T HN 0.575 nan 8.240 nan 0.000 0.477 24 E N 1.817 121.980 120.200 -0.061 0.000 2.200 24 E HA 0.243 4.593 4.350 -0.000 0.000 0.283 24 E C -0.510 175.996 176.600 -0.157 0.000 1.015 24 E CA -0.319 56.028 56.400 -0.088 0.000 0.819 24 E CB 0.551 30.216 29.700 -0.058 0.000 1.081 24 E HN 0.586 nan 8.360 nan 0.000 0.397 25 N N 3.322 121.860 118.700 -0.270 0.000 2.776 25 N HA 0.052 4.792 4.740 -0.000 0.000 0.245 25 N C 0.355 175.641 175.510 -0.374 0.000 1.121 25 N CA -0.162 52.638 53.050 -0.417 0.000 0.852 25 N CB 0.659 38.675 38.487 -0.785 0.000 1.142 25 N HN 0.454 nan 8.380 nan 0.000 0.514 26 T N -1.107 113.333 114.554 -0.191 0.000 3.113 26 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 26 T C 2.049 176.723 174.700 -0.043 0.000 1.143 26 T CA 0.966 63.012 62.100 -0.089 0.000 1.090 26 T CB -0.165 68.671 68.868 -0.054 0.000 0.922 26 T HN 0.429 nan 8.240 nan 0.000 0.521 27 S N 0.654 116.285 115.700 -0.114 0.000 2.383 27 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 27 S C 1.618 176.317 174.600 0.165 0.000 1.030 27 S CA 0.636 58.826 58.200 -0.016 0.000 1.002 27 S CB -1.015 62.149 63.200 -0.059 0.000 0.829 27 S HN 0.682 nan 8.310 nan 0.000 0.467 28 W N 2.788 124.169 121.300 0.135 0.000 2.632 28 W HA 0.160 4.820 4.660 0.000 0.000 0.248 28 W C 1.604 178.297 176.519 0.290 0.000 1.259 28 W CA -0.127 57.338 57.345 0.199 0.000 1.288 28 W CB -1.585 28.048 29.460 0.288 0.000 1.136 28 W HN 0.389 nan 8.180 nan 0.000 0.640 29 N N 0.938 119.888 118.700 0.416 0.000 2.205 29 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 29 N C 1.771 177.476 175.510 0.326 0.000 1.015 29 N CA 1.587 54.852 53.050 0.359 0.000 0.862 29 N CB -0.703 37.878 38.487 0.157 0.000 0.986 29 N HN 0.300 nan 8.380 nan 0.000 0.429 30 K N 1.357 121.894 120.400 0.229 0.000 2.107 30 K HA -0.210 4.110 4.320 -0.000 0.000 0.211 30 K C 1.063 177.732 176.600 0.116 0.000 1.049 30 K CA 1.401 57.776 56.287 0.146 0.000 0.927 30 K CB 0.073 32.642 32.500 0.114 0.000 0.714 30 K HN 0.138 nan 8.250 nan 0.000 0.452 31 E N -0.357 119.909 120.200 0.110 0.000 2.208 31 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 31 E C 1.984 178.520 176.600 -0.107 0.000 0.988 31 E CA 0.937 57.299 56.400 -0.064 0.000 0.828 31 E CB -0.205 29.368 29.700 -0.211 0.000 0.763 31 E HN 0.384 nan 8.360 nan 0.000 0.478 32 F N 1.347 121.337 119.950 0.066 0.000 2.118 32 F HA -0.056 4.471 4.527 0.000 0.000 0.293 32 F C 2.721 178.547 175.800 0.044 0.000 1.102 32 F CA 0.860 58.904 58.000 0.074 0.000 1.247 32 F CB -0.526 38.534 39.000 0.101 0.000 1.017 32 F HN -0.134 nan 8.300 nan 0.000 0.475 33 S N 0.285 116.132 115.700 0.246 0.000 2.374 33 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 33 S C 2.328 176.975 174.600 0.079 0.000 1.037 33 S CA 1.170 59.451 58.200 0.135 0.000 1.024 33 S CB -0.836 62.427 63.200 0.106 0.000 0.861 33 S HN 0.386 nan 8.310 nan 0.000 0.456 34 A N 1.618 124.471 122.820 0.055 0.000 1.884 34 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 34 A C 1.823 179.409 177.584 0.003 0.000 1.197 34 A CA 1.584 53.629 52.037 0.013 0.000 0.637 34 A CB -0.393 18.596 19.000 -0.017 0.000 0.827 34 A HN 0.438 nan 8.150 nan 0.000 0.450 35 E N -1.068 119.132 120.200 0.000 0.000 2.444 35 E HA 0.374 4.724 4.350 -0.000 0.000 0.191 35 E C 0.529 177.145 176.600 0.027 0.000 1.041 35 E CA 0.486 56.882 56.400 -0.007 0.000 0.883 35 E CB -0.217 29.457 29.700 -0.044 0.000 1.024 35 E HN 0.778 nan 8.360 nan 0.000 0.470 36 A N 0.791 123.644 122.820 0.054 0.000 2.415 36 A HA -0.185 4.135 4.320 -0.000 0.000 0.292 36 A C 0.276 177.915 177.584 0.093 0.000 1.452 36 A CA 0.471 52.550 52.037 0.071 0.000 0.750 36 A CB -2.045 16.981 19.000 0.043 0.000 1.099 36 A HN 0.071 nan 8.150 nan 0.000 0.391 37 V N 1.749 121.759 119.914 0.161 0.000 2.472 37 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 37 V C 0.317 176.559 176.094 0.246 0.000 1.037 37 V CA -0.893 61.533 62.300 0.210 0.000 0.908 37 V CB 1.774 33.754 31.823 0.262 0.000 0.985 37 V HN 0.627 nan 8.190 nan 0.000 0.454 38 N N 3.674 122.452 118.700 0.130 0.000 2.527 38 N HA 0.674 5.414 4.740 -0.000 0.000 0.236 38 N C 0.138 175.642 175.510 -0.010 0.000 0.999 38 N CA 0.195 53.267 53.050 0.038 0.000 0.935 38 N CB 1.711 40.201 38.487 0.005 0.000 1.132 38 N HN 0.993 nan 8.380 nan 0.000 0.511 39 G N -0.653 108.103 108.800 -0.073 0.000 2.606 39 G HA2 0.578 4.538 3.960 -0.000 0.000 0.300 39 G HA3 0.578 4.538 3.960 -0.000 0.000 0.300 39 G C -1.794 172.914 174.900 -0.319 0.000 1.360 39 G CA -0.365 44.648 45.100 -0.145 0.000 0.783 39 G HN 0.299 nan 8.290 nan 0.000 0.484 40 V N -0.305 119.456 119.914 -0.256 0.000 2.851 40 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 40 V C -1.978 174.255 176.094 0.231 0.000 1.129 40 V CA -0.863 61.403 62.300 -0.056 0.000 0.932 40 V CB 1.839 33.630 31.823 -0.054 0.000 1.024 40 V HN 0.940 nan 8.190 nan 0.000 0.426 41 F N 6.085 126.255 119.950 0.367 0.000 2.482 41 F HA 0.820 5.346 4.527 -0.000 0.000 0.331 41 F C -0.731 175.314 175.800 0.409 0.000 1.115 41 F CA -0.722 57.552 58.000 0.458 0.000 0.955 41 F CB 2.017 41.310 39.000 0.488 0.000 1.136 41 F HN 0.319 nan 8.300 nan 0.000 0.452 42 V N 7.113 126.923 119.914 -0.172 0.000 2.448 42 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 42 V C -1.217 174.622 176.094 -0.424 0.000 1.025 42 V CA -0.752 61.474 62.300 -0.123 0.000 0.859 42 V CB 1.534 33.390 31.823 0.055 0.000 0.988 42 V HN 0.636 nan 8.190 nan 0.000 0.431 43 L N 6.109 127.234 121.223 -0.164 0.000 2.404 43 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 43 L C -0.731 176.246 176.870 0.179 0.000 0.980 43 L CA 0.149 54.945 54.840 -0.073 0.000 0.836 43 L CB 1.279 43.316 42.059 -0.036 0.000 1.238 43 L HN 0.775 nan 8.230 nan 0.000 0.408 44 c N 3.787 122.518 118.600 0.218 0.000 2.417 44 c HA 0.544 5.114 4.570 -0.000 0.000 0.324 44 c C -0.057 174.159 174.090 0.211 0.000 1.240 44 c CA -1.050 55.419 56.329 0.233 0.000 1.632 44 c CB 1.446 44.108 42.510 0.253 0.000 2.241 44 c HN 0.787 nan 8.230 nan 0.000 0.499 45 K N 1.621 122.105 120.400 0.140 0.000 2.240 45 K HA 0.257 4.577 4.320 -0.000 0.000 0.271 45 K C 1.015 177.579 176.600 -0.059 0.000 1.018 45 K CA -0.080 56.175 56.287 -0.054 0.000 0.874 45 K CB 1.081 33.605 32.500 0.040 0.000 1.098 45 K HN 0.764 nan 8.250 nan 0.000 0.458 46 S N 2.136 117.722 115.700 -0.189 0.000 2.355 46 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 46 S C 1.745 176.338 174.600 -0.013 0.000 1.031 46 S CA 2.096 60.289 58.200 -0.013 0.000 0.993 46 S CB -0.156 62.978 63.200 -0.111 0.000 0.859 46 S HN 0.807 nan 8.310 nan 0.000 0.453 47 S N 1.481 117.136 115.700 -0.074 0.000 2.359 47 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 47 S C 2.011 176.607 174.600 -0.006 0.000 1.035 47 S CA 1.707 59.887 58.200 -0.034 0.000 1.018 47 S CB -0.992 62.180 63.200 -0.047 0.000 0.876 47 S HN 0.712 nan 8.310 nan 0.000 0.448 48 S N 0.125 115.823 115.700 -0.003 0.000 2.548 48 S HA 0.325 4.795 4.470 -0.000 0.000 0.215 48 S C 0.720 175.335 174.600 0.026 0.000 0.976 48 S CA 0.404 58.614 58.200 0.016 0.000 0.908 48 S CB -0.359 62.857 63.200 0.027 0.000 0.781 48 S HN 0.359 nan 8.310 nan 0.000 0.519 49 K N 1.514 121.932 120.400 0.032 0.000 3.088 49 K HA -0.146 4.174 4.320 -0.000 0.000 0.273 49 K C -0.336 176.293 176.600 0.048 0.000 1.111 49 K CA 0.853 57.165 56.287 0.041 0.000 0.803 49 K CB -2.344 30.171 32.500 0.025 0.000 1.226 49 K HN 0.797 nan 8.250 nan 0.000 0.485 50 S N -1.462 114.274 115.700 0.061 0.000 2.501 50 S HA 0.769 5.239 4.470 -0.000 0.000 0.301 50 S C 0.246 174.905 174.600 0.098 0.000 1.096 50 S CA -0.775 57.466 58.200 0.067 0.000 1.063 50 S CB 1.956 65.192 63.200 0.060 0.000 1.042 50 S HN 0.231 nan 8.310 nan 0.000 0.494 51 c N 1.764 120.419 118.600 0.091 0.000 2.529 51 c HA 0.995 5.565 4.570 -0.000 0.000 0.329 51 c C 0.522 174.678 174.090 0.110 0.000 1.194 51 c CA -0.458 55.941 56.329 0.118 0.000 1.779 51 c CB 0.890 43.461 42.510 0.101 0.000 2.322 51 c HN 1.141 nan 8.230 nan 0.000 0.500 52 A N 1.184 124.103 122.820 0.166 0.000 2.386 52 A HA 0.897 5.217 4.320 -0.000 0.000 0.311 52 A C -0.550 177.161 177.584 0.211 0.000 1.068 52 A CA -0.261 51.843 52.037 0.111 0.000 0.743 52 A CB 1.708 20.762 19.000 0.090 0.000 1.258 52 A HN 0.849 nan 8.150 nan 0.000 0.429 53 T N -0.203 114.400 114.554 0.083 0.000 2.868 53 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 53 T C 0.617 175.362 174.700 0.075 0.000 1.224 53 T CA -0.088 62.150 62.100 0.230 0.000 1.012 53 T CB 1.074 70.042 68.868 0.166 0.000 1.221 53 T HN 0.795 nan 8.240 nan 0.000 0.499 54 N N 1.505 120.350 118.700 0.241 0.000 2.416 54 N HA 0.021 4.761 4.740 -0.000 0.000 0.177 54 N C -0.259 175.245 175.510 -0.011 0.000 1.036 54 N CA 0.432 53.538 53.050 0.093 0.000 0.901 54 N CB 0.354 38.956 38.487 0.191 0.000 0.976 54 N HN 0.535 nan 8.380 nan 0.000 0.444 55 D N 0.104 120.508 120.400 0.008 0.000 2.323 55 D HA 0.242 4.882 4.640 -0.000 0.000 0.242 55 D C 0.846 177.149 176.300 0.005 0.000 1.347 55 D CA -0.374 53.610 54.000 -0.028 0.000 0.988 55 D CB 1.025 41.776 40.800 -0.081 0.000 1.314 55 D HN -0.088 nan 8.370 nan 0.000 0.564 56 L N 1.860 123.084 121.223 0.002 0.000 2.083 56 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 56 L C 2.519 179.397 176.870 0.015 0.000 1.083 56 L CA 1.542 56.390 54.840 0.013 0.000 0.752 56 L CB -0.183 41.878 42.059 0.003 0.000 0.899 56 L HN 0.404 nan 8.230 nan 0.000 0.433 57 A N -0.151 122.672 122.820 0.004 0.000 1.858 57 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 57 A C 2.459 180.054 177.584 0.019 0.000 1.190 57 A CA 1.673 53.713 52.037 0.005 0.000 0.617 57 A CB -0.550 18.448 19.000 -0.004 0.000 0.827 57 A HN 0.301 nan 8.150 nan 0.000 0.443 58 R N -0.577 119.937 120.500 0.023 0.000 2.148 58 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 58 R C 2.178 178.536 176.300 0.097 0.000 1.088 58 R CA 0.989 57.126 56.100 0.061 0.000 0.985 58 R CB -0.301 30.010 30.300 0.018 0.000 0.880 58 R HN 0.474 nan 8.270 nan 0.000 0.451 59 A N -0.349 122.514 122.820 0.072 0.000 2.070 59 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 59 A C 1.845 179.492 177.584 0.104 0.000 1.159 59 A CA 1.597 53.693 52.037 0.097 0.000 0.656 59 A CB -0.026 19.023 19.000 0.082 0.000 0.800 59 A HN 0.291 nan 8.150 nan 0.000 0.453 60 S N -1.003 114.739 115.700 0.070 0.000 2.523 60 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 60 S C 0.581 175.192 174.600 0.018 0.000 0.996 60 S CA -0.272 57.955 58.200 0.046 0.000 0.921 60 S CB 0.182 63.395 63.200 0.021 0.000 0.829 60 S HN 0.523 nan 8.310 nan 0.000 0.495 61 K N 2.244 122.651 120.400 0.012 0.000 2.326 61 K HA 0.171 4.491 4.320 -0.000 0.000 0.275 61 K C -0.250 176.195 176.600 -0.259 0.000 1.018 61 K CA 0.379 56.579 56.287 -0.145 0.000 0.962 61 K CB 0.496 32.898 32.500 -0.165 0.000 0.953 61 K HN 0.266 nan 8.250 nan 0.000 0.475 62 E N 2.358 122.315 120.200 -0.405 0.000 2.156 62 E HA 0.218 4.568 4.350 -0.000 0.000 0.279 62 E C -1.194 175.163 176.600 -0.406 0.000 0.965 62 E CA -0.464 55.795 56.400 -0.235 0.000 0.789 62 E CB 0.895 30.534 29.700 -0.102 0.000 1.098 62 E HN 0.334 nan 8.360 nan 0.000 0.397 63 Y N 0.816 121.261 120.300 0.241 0.000 2.570 63 Y HA 0.311 4.861 4.550 -0.000 0.000 0.345 63 Y C 0.189 176.301 175.900 0.354 0.000 1.014 63 Y CA -1.228 57.030 58.100 0.263 0.000 1.063 63 Y CB 0.989 39.573 38.460 0.206 0.000 1.272 63 Y HN 0.335 nan 8.280 nan 0.000 0.477 64 L N 4.017 125.507 121.223 0.445 0.000 2.640 64 L HA -0.069 4.271 4.340 -0.000 0.000 0.280 64 L C -1.597 175.562 176.870 0.482 0.000 1.229 64 L CA -0.679 54.368 54.840 0.346 0.000 0.919 64 L CB 0.298 42.502 42.059 0.241 0.000 1.168 64 L HN 0.531 nan 8.230 nan 0.000 0.496 65 P HA -0.136 nan 4.420 nan 0.000 0.217 65 P C 0.852 178.210 177.300 0.096 0.000 1.151 65 P CA 1.239 64.376 63.100 0.063 0.000 0.828 65 P CB 0.164 31.981 31.700 0.196 0.000 0.788 66 A N -0.841 122.061 122.820 0.135 0.000 5.584 66 A HA -0.343 3.977 4.320 -0.000 0.000 0.303 66 A C 2.032 179.656 177.584 0.068 0.000 1.923 66 A CA 2.002 54.101 52.037 0.103 0.000 0.717 66 A CB -2.281 16.840 19.000 0.202 0.000 1.281 66 A HN 0.163 nan 8.150 nan 0.000 0.379 67 S N 0.081 115.826 115.700 0.074 0.000 2.465 67 S HA -0.109 4.361 4.470 -0.000 0.000 0.241 67 S C 1.962 176.545 174.600 -0.029 0.000 1.000 67 S CA 2.326 60.521 58.200 -0.008 0.000 0.964 67 S CB -0.838 62.374 63.200 0.020 0.000 0.763 67 S HN 1.668 nan 8.310 nan 0.000 0.512 68 T N -0.796 113.762 114.554 0.007 0.000 2.929 68 T HA -0.071 4.279 4.350 -0.000 0.000 0.271 68 T C 1.381 176.079 174.700 -0.003 0.000 1.085 68 T CA 0.692 62.768 62.100 -0.040 0.000 1.125 68 T CB -0.603 68.120 68.868 -0.241 0.000 0.874 68 T HN 0.375 nan 8.240 nan 0.000 0.494 69 F N 1.990 121.865 119.950 -0.125 0.000 2.604 69 F HA 0.262 4.789 4.527 -0.000 0.000 0.298 69 F C 2.081 177.743 175.800 -0.230 0.000 1.131 69 F CA 0.308 58.205 58.000 -0.172 0.000 1.457 69 F CB -0.225 38.681 39.000 -0.158 0.000 1.095 69 F HN 0.054 nan 8.300 nan 0.000 0.574 70 K N 0.236 120.454 120.400 -0.303 0.000 2.280 70 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 70 K C 1.941 178.315 176.600 -0.378 0.000 1.047 70 K CA 1.372 57.281 56.287 -0.630 0.000 0.942 70 K CB -0.167 31.738 32.500 -0.993 0.000 0.739 70 K HN 0.383 nan 8.250 nan 0.000 0.457 71 I N 1.554 121.989 120.570 -0.226 0.000 2.110 71 I HA -0.203 3.967 4.170 -0.000 0.000 0.236 71 I C -0.797 175.280 176.117 -0.067 0.000 1.068 71 I CA 1.101 62.371 61.300 -0.050 0.000 1.333 71 I CB -1.483 36.597 38.000 0.134 0.000 1.054 71 I HN 0.060 nan 8.210 nan 0.000 0.402 72 P HA -0.197 nan 4.420 nan 0.000 0.215 72 P C 1.158 178.310 177.300 -0.247 0.000 1.153 72 P CA 1.877 64.854 63.100 -0.205 0.000 0.853 72 P CB -0.427 30.833 31.700 -0.733 0.000 0.788 73 N N -0.097 118.286 118.700 -0.529 0.000 2.104 73 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 73 N C 1.842 177.396 175.510 0.072 0.000 1.024 73 N CA 1.148 54.093 53.050 -0.176 0.000 0.853 73 N CB -0.255 38.222 38.487 -0.017 0.000 1.008 73 N HN -0.025 nan 8.380 nan 0.000 0.424 74 A N 1.388 124.302 122.820 0.156 0.000 1.877 74 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 74 A C 2.130 179.759 177.584 0.075 0.000 1.186 74 A CA 1.045 53.205 52.037 0.206 0.000 0.620 74 A CB -0.694 18.450 19.000 0.240 0.000 0.822 74 A HN 0.349 nan 8.150 nan 0.000 0.443 75 I N -0.335 120.261 120.570 0.044 0.000 2.099 75 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 75 I C 2.386 178.496 176.117 -0.012 0.000 1.066 75 I CA 1.785 63.104 61.300 0.033 0.000 1.324 75 I CB -0.565 37.455 38.000 0.033 0.000 1.037 75 I HN 0.307 nan 8.210 nan 0.000 0.401 76 I N 1.017 121.562 120.570 -0.042 0.000 2.163 76 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 76 I C 2.748 178.738 176.117 -0.213 0.000 1.085 76 I CA 1.832 62.950 61.300 -0.303 0.000 1.347 76 I CB -1.035 36.827 38.000 -0.230 0.000 1.044 76 I HN 0.288 nan 8.210 nan 0.000 0.408 77 G N 0.849 109.608 108.800 -0.069 0.000 2.469 77 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 77 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 77 G C 1.716 176.603 174.900 -0.023 0.000 1.136 77 G CA 0.788 45.873 45.100 -0.026 0.000 0.759 77 G HN 0.288 nan 8.290 nan 0.000 0.562 78 L N -0.495 120.715 121.223 -0.021 0.000 2.095 78 L HA 0.087 4.427 4.340 -0.000 0.000 0.204 78 L C 2.746 179.597 176.870 -0.032 0.000 1.080 78 L CA 1.071 55.903 54.840 -0.012 0.000 0.759 78 L CB -0.250 41.811 42.059 0.004 0.000 0.914 78 L HN 0.170 nan 8.230 nan 0.000 0.439 79 E N 0.232 120.386 120.200 -0.078 0.000 2.085 79 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 79 E C 2.043 178.615 176.600 -0.047 0.000 0.994 79 E CA 2.017 58.369 56.400 -0.081 0.000 0.801 79 E CB -0.129 29.442 29.700 -0.216 0.000 0.743 79 E HN 0.483 nan 8.360 nan 0.000 0.453 80 T N -3.611 110.889 114.554 -0.090 0.000 3.085 80 T HA 0.155 4.505 4.350 -0.000 0.000 0.263 80 T C 1.610 176.317 174.700 0.010 0.000 1.127 80 T CA 0.738 62.835 62.100 -0.004 0.000 1.103 80 T CB -0.071 68.793 68.868 -0.006 0.000 0.921 80 T HN 0.350 nan 8.240 nan 0.000 0.510 81 G N 0.339 109.137 108.800 -0.004 0.000 2.179 81 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 81 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 81 G C 0.920 175.819 174.900 -0.002 0.000 0.977 81 G CA 0.223 45.324 45.100 0.001 0.000 0.641 81 G HN 0.519 nan 8.290 nan 0.000 0.533 82 V N 0.442 120.356 119.914 0.001 0.000 2.407 82 V HA 0.031 4.151 4.120 -0.000 0.000 0.248 82 V C 1.705 177.804 176.094 0.008 0.000 1.055 82 V CA 1.930 64.236 62.300 0.010 0.000 1.049 82 V CB -0.215 31.620 31.823 0.021 0.000 0.662 82 V HN 0.516 nan 8.190 nan 0.000 0.455 83 I N 0.472 121.048 120.570 0.011 0.000 2.315 83 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 83 I C 1.298 177.396 176.117 -0.031 0.000 1.006 83 I CA 0.050 61.348 61.300 -0.003 0.000 1.265 83 I CB 1.295 39.338 38.000 0.072 0.000 1.387 83 I HN 0.029 nan 8.210 nan 0.000 0.475 84 K N 5.515 125.873 120.400 -0.070 0.000 1.985 84 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 84 K C 0.419 177.005 176.600 -0.025 0.000 1.047 84 K CA 1.768 58.026 56.287 -0.048 0.000 0.932 84 K CB 0.213 32.674 32.500 -0.065 0.000 0.716 84 K HN 0.892 nan 8.250 nan 0.000 0.439 85 N N -2.060 116.622 118.700 -0.031 0.000 3.517 85 N HA -0.094 4.646 4.740 -0.000 0.000 0.329 85 N C -0.182 175.306 175.510 -0.038 0.000 1.569 85 N CA -0.414 52.630 53.050 -0.010 0.000 0.852 85 N CB 0.211 38.717 38.487 0.033 0.000 1.955 85 N HN 0.009 nan 8.380 nan 0.000 0.555 86 E N -0.512 119.634 120.200 -0.090 0.000 2.427 86 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 86 E C -0.088 176.355 176.600 -0.262 0.000 1.028 86 E CA 1.153 57.448 56.400 -0.176 0.000 0.864 86 E CB -0.441 29.116 29.700 -0.238 0.000 0.813 86 E HN 0.737 nan 8.360 nan 0.000 0.514 87 H N 0.480 119.544 119.070 -0.010 0.000 2.551 87 H HA 0.142 4.698 4.556 0.000 0.000 0.271 87 H C 0.460 175.752 175.328 -0.059 0.000 0.984 87 H CA -0.064 55.973 56.048 -0.018 0.000 1.164 87 H CB 0.241 29.994 29.762 -0.016 0.000 1.437 87 H HN 0.157 nan 8.280 nan 0.000 0.550 88 Q N 1.820 121.596 119.800 -0.039 0.000 2.269 88 Q HA 0.049 4.389 4.340 -0.000 0.000 0.300 88 Q C -0.836 175.004 176.000 -0.267 0.000 1.070 88 Q CA -0.047 55.628 55.803 -0.212 0.000 0.957 88 Q CB 0.499 29.011 28.738 -0.376 0.000 1.131 88 Q HN 0.104 nan 8.270 nan 0.000 0.377 89 V N 6.146 125.913 119.914 -0.245 0.000 2.394 89 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 89 V C -0.569 175.361 176.094 -0.273 0.000 1.031 89 V CA -0.493 61.722 62.300 -0.142 0.000 0.881 89 V CB 0.810 32.623 31.823 -0.017 0.000 0.982 89 V HN 0.660 nan 8.190 nan 0.000 0.451 90 F N 3.964 123.921 119.950 0.012 0.000 2.368 90 F HA 0.391 4.918 4.527 -0.000 0.000 0.362 90 F C 0.919 176.756 175.800 0.063 0.000 1.137 90 F CA -0.564 57.440 58.000 0.007 0.000 1.161 90 F CB 0.443 39.422 39.000 -0.036 0.000 1.265 90 F HN 0.338 nan 8.300 nan 0.000 0.530 91 K N 2.839 123.338 120.400 0.165 0.000 2.412 91 K HA -0.010 4.310 4.320 -0.000 0.000 0.281 91 K C -0.581 176.168 176.600 0.248 0.000 1.027 91 K CA -0.368 56.019 56.287 0.165 0.000 0.989 91 K CB 0.698 33.245 32.500 0.078 0.000 0.935 91 K HN 0.576 nan 8.250 nan 0.000 0.475 92 W N 5.586 126.936 121.300 0.084 0.000 2.345 92 W HA 0.034 4.694 4.660 -0.000 0.000 0.308 92 W C 0.435 176.991 176.519 0.062 0.000 1.273 92 W CA -0.644 56.751 57.345 0.082 0.000 1.243 92 W CB 0.405 29.920 29.460 0.092 0.000 1.260 92 W HN 0.748 nan 8.180 nan 0.000 0.509 93 D N 2.667 122.839 120.400 -0.381 0.000 2.084 93 D HA 0.069 4.709 4.640 -0.000 0.000 0.199 93 D C 1.578 177.335 176.300 -0.905 0.000 0.981 93 D CA 1.997 55.720 54.000 -0.462 0.000 0.841 93 D CB -0.673 39.984 40.800 -0.238 0.000 0.997 93 D HN 0.614 nan 8.370 nan 0.000 0.454 94 G N -1.076 106.941 108.800 -1.304 0.000 3.743 94 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 94 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 94 G C -0.203 174.461 174.900 -0.393 0.000 0.914 94 G CA -0.340 44.008 45.100 -1.253 0.000 0.851 94 G HN 0.284 nan 8.290 nan 0.000 0.573 95 K N 1.883 122.178 120.400 -0.174 0.000 2.451 95 K HA 0.354 4.674 4.320 -0.000 0.000 0.280 95 K C -2.313 174.472 176.600 0.308 0.000 1.020 95 K CA -1.132 55.198 56.287 0.072 0.000 1.008 95 K CB 0.551 33.089 32.500 0.063 0.000 0.917 95 K HN 0.067 nan 8.250 nan 0.000 0.478 96 P HA -0.027 nan 4.420 nan 0.000 0.266 96 P C -0.589 176.871 177.300 0.267 0.000 1.186 96 P CA 0.422 63.688 63.100 0.276 0.000 0.767 96 P CB 0.601 32.397 31.700 0.159 0.000 0.820 97 R N 1.127 121.760 120.500 0.221 0.000 2.912 97 R HA 0.614 4.954 4.340 -0.000 0.000 0.262 97 R C 1.191 177.545 176.300 0.090 0.000 1.057 97 R CA -0.789 55.437 56.100 0.211 0.000 0.981 97 R CB 1.133 31.604 30.300 0.286 0.000 1.201 97 R HN 0.357 nan 8.270 nan 0.000 0.484 98 A N 1.158 124.052 122.820 0.123 0.000 2.019 98 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 98 A C 0.557 177.926 177.584 -0.359 0.000 1.164 98 A CA 1.341 53.341 52.037 -0.061 0.000 0.644 98 A CB -0.116 18.927 19.000 0.073 0.000 0.805 98 A HN 0.467 nan 8.150 nan 0.000 0.449 99 M N -2.458 116.756 119.600 -0.645 0.000 2.550 99 M HA 0.271 4.751 4.480 -0.000 0.000 0.292 99 M C 0.601 176.603 176.300 -0.498 0.000 1.221 99 M CA -0.553 54.310 55.300 -0.729 0.000 0.873 99 M CB 2.131 33.958 32.600 -1.288 0.000 1.727 99 M HN 0.082 nan 8.290 nan 0.000 0.459 100 K N 1.098 121.289 120.400 -0.349 0.000 2.147 100 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 100 K C 1.336 177.780 176.600 -0.260 0.000 1.049 100 K CA 1.826 57.958 56.287 -0.258 0.000 0.936 100 K CB 0.224 32.617 32.500 -0.178 0.000 0.722 100 K HN 0.684 nan 8.250 nan 0.000 0.446 101 Q N -0.750 118.883 119.800 -0.278 0.000 2.135 101 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 101 Q C 1.444 177.463 176.000 0.031 0.000 0.981 101 Q CA 1.482 57.210 55.803 -0.126 0.000 0.856 101 Q CB -0.078 28.606 28.738 -0.091 0.000 0.902 101 Q HN 0.464 nan 8.270 nan 0.000 0.425 102 W N 0.928 122.123 121.300 -0.175 0.000 3.047 102 W HA 0.103 4.763 4.660 -0.000 0.000 0.250 102 W C 0.223 176.477 176.519 -0.442 0.000 1.314 102 W CA -0.042 57.186 57.345 -0.196 0.000 1.540 102 W CB -0.061 29.336 29.460 -0.106 0.000 1.127 102 W HN 0.111 nan 8.180 nan 0.000 0.679 103 E N 1.785 121.681 120.200 -0.505 0.000 2.261 103 E HA 0.194 4.544 4.350 -0.000 0.000 0.308 103 E C 0.446 176.293 176.600 -1.255 0.000 1.400 103 E CA -0.008 55.501 56.400 -1.485 0.000 1.542 103 E CB -0.232 28.729 29.700 -1.231 0.000 1.369 103 E HN 0.217 nan 8.360 nan 0.000 0.493 104 R N -0.664 119.474 120.500 -0.603 0.000 2.741 104 R HA 0.267 4.607 4.340 -0.000 0.000 0.276 104 R C -1.544 174.860 176.300 0.174 0.000 1.028 104 R CA -0.978 55.096 56.100 -0.043 0.000 0.865 104 R CB 0.750 31.028 30.300 -0.036 0.000 1.268 104 R HN -0.124 nan 8.270 nan 0.000 0.475 105 D N 1.290 121.826 120.400 0.226 0.000 2.390 105 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 105 D C -0.340 176.057 176.300 0.163 0.000 1.144 105 D CA 0.300 54.427 54.000 0.210 0.000 0.880 105 D CB 1.280 42.184 40.800 0.173 0.000 1.182 105 D HN 0.214 nan 8.370 nan 0.000 0.451 106 L N 1.135 122.473 121.223 0.191 0.000 2.354 106 L HA 0.324 4.664 4.340 -0.000 0.000 0.264 106 L C 0.916 177.930 176.870 0.239 0.000 1.008 106 L CA -0.770 54.178 54.840 0.180 0.000 0.819 106 L CB 2.153 44.302 42.059 0.150 0.000 1.339 106 L HN 0.365 nan 8.230 nan 0.000 0.420 107 T N -1.728 112.943 114.554 0.195 0.000 2.810 107 T HA 0.256 4.606 4.350 -0.000 0.000 0.277 107 T C 0.903 175.771 174.700 0.279 0.000 0.973 107 T CA -0.568 61.657 62.100 0.209 0.000 0.949 107 T CB 0.871 69.814 68.868 0.126 0.000 1.075 107 T HN 0.458 nan 8.240 nan 0.000 0.537 108 L N 0.616 122.016 121.223 0.295 0.000 1.990 108 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 108 L C 2.921 179.896 176.870 0.175 0.000 1.072 108 L CA 2.053 57.061 54.840 0.279 0.000 0.755 108 L CB -0.995 41.206 42.059 0.235 0.000 0.889 108 L HN 0.868 nan 8.230 nan 0.000 0.432 109 R N -0.880 119.697 120.500 0.128 0.000 2.127 109 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 109 R C 2.096 178.454 176.300 0.096 0.000 1.134 109 R CA 1.368 57.527 56.100 0.098 0.000 0.975 109 R CB -0.668 29.673 30.300 0.068 0.000 0.865 109 R HN 0.591 nan 8.270 nan 0.000 0.447 110 G N -0.138 108.727 108.800 0.107 0.000 2.414 110 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 110 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 110 G C 1.513 176.467 174.900 0.092 0.000 1.188 110 G CA 0.646 45.805 45.100 0.099 0.000 0.783 110 G HN 0.448 nan 8.290 nan 0.000 0.537 111 A N 0.606 123.477 122.820 0.086 0.000 1.940 111 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 111 A C 2.411 180.053 177.584 0.097 0.000 1.176 111 A CA 1.375 53.446 52.037 0.057 0.000 0.631 111 A CB -0.366 18.612 19.000 -0.036 0.000 0.814 111 A HN 0.404 nan 8.150 nan 0.000 0.446 112 I N -0.788 119.856 120.570 0.125 0.000 2.202 112 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 112 I C 2.621 178.749 176.117 0.017 0.000 1.091 112 I CA 1.169 62.478 61.300 0.015 0.000 1.368 112 I CB -0.325 37.707 38.000 0.054 0.000 1.058 112 I HN 0.354 nan 8.210 nan 0.000 0.410 113 Q N 0.137 119.971 119.800 0.058 0.000 2.230 113 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 113 Q C 2.094 178.150 176.000 0.094 0.000 0.963 113 Q CA 1.490 57.335 55.803 0.070 0.000 0.866 113 Q CB -0.137 28.640 28.738 0.066 0.000 0.931 113 Q HN 0.590 nan 8.270 nan 0.000 0.452 114 V N -3.365 116.619 119.914 0.116 0.000 3.621 114 V HA 0.221 4.341 4.120 -0.000 0.000 0.285 114 V C 0.379 176.639 176.094 0.278 0.000 1.346 114 V CA 0.012 62.443 62.300 0.218 0.000 1.104 114 V CB 0.027 32.020 31.823 0.284 0.000 0.913 114 V HN 0.125 nan 8.190 nan 0.000 0.432 115 S N 1.075 116.815 115.700 0.066 0.000 3.524 115 S HA -0.176 4.294 4.470 -0.000 0.000 0.377 115 S C 0.657 174.985 174.600 -0.453 0.000 0.949 115 S CA 0.567 58.718 58.200 -0.081 0.000 1.264 115 S CB -1.719 61.525 63.200 0.073 0.000 0.918 115 S HN 1.790 nan 8.310 nan 0.000 0.517 116 A N 1.208 123.638 122.820 -0.652 0.000 2.797 116 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 116 A C 1.385 178.421 177.584 -0.914 0.000 1.580 116 A CA -0.193 51.017 52.037 -1.377 0.000 1.277 116 A CB -0.083 18.500 19.000 -0.695 0.000 1.101 116 A HN 0.544 nan 8.150 nan 0.000 0.562 117 V N 4.389 123.577 119.914 -1.211 0.000 2.220 117 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 117 V C 0.044 175.977 176.094 -0.268 0.000 1.056 117 V CA 2.781 64.760 62.300 -0.534 0.000 1.016 117 V CB -1.464 30.130 31.823 -0.381 0.000 0.639 117 V HN 0.707 nan 8.190 nan 0.000 0.446 118 P HA -0.165 nan 4.420 nan 0.000 0.216 118 P C 1.882 179.140 177.300 -0.070 0.000 1.154 118 P CA 1.705 64.772 63.100 -0.057 0.000 0.865 118 P CB -0.201 31.527 31.700 0.045 0.000 0.789 119 V N -1.387 118.438 119.914 -0.149 0.000 2.343 119 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 119 V C 2.409 178.281 176.094 -0.370 0.000 1.051 119 V CA 1.805 63.950 62.300 -0.259 0.000 1.036 119 V CB -1.326 30.255 31.823 -0.403 0.000 0.654 119 V HN -0.046 nan 8.190 nan 0.000 0.451 120 F N -0.484 119.294 119.950 -0.286 0.000 2.416 120 F HA -0.035 4.492 4.527 -0.000 0.000 0.296 120 F C 2.524 178.258 175.800 -0.110 0.000 1.099 120 F CA 0.897 58.775 58.000 -0.203 0.000 1.427 120 F CB -0.242 38.639 39.000 -0.199 0.000 1.079 120 F HN 0.083 nan 8.300 nan 0.000 0.536 121 Q N -0.032 119.791 119.800 0.038 0.000 2.030 121 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 121 Q C 2.220 178.235 176.000 0.025 0.000 0.986 121 Q CA 1.959 57.770 55.803 0.014 0.000 0.843 121 Q CB -0.283 28.453 28.738 -0.004 0.000 0.904 121 Q HN 0.259 nan 8.270 nan 0.000 0.420 122 Q N 0.856 120.659 119.800 0.003 0.000 2.061 122 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 122 Q C 1.743 177.755 176.000 0.020 0.000 0.984 122 Q CA 1.614 57.428 55.803 0.018 0.000 0.846 122 Q CB -0.347 28.405 28.738 0.025 0.000 0.902 122 Q HN 0.445 nan 8.270 nan 0.000 0.421 123 I N 0.120 120.674 120.570 -0.027 0.000 2.163 123 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 123 I C 2.250 178.402 176.117 0.057 0.000 1.085 123 I CA 1.107 62.399 61.300 -0.012 0.000 1.347 123 I CB -0.649 37.269 38.000 -0.136 0.000 1.044 123 I HN 0.294 nan 8.210 nan 0.000 0.408 124 A N 0.853 123.733 122.820 0.101 0.000 1.892 124 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 124 A C 2.414 180.085 177.584 0.145 0.000 1.188 124 A CA 1.835 53.976 52.037 0.173 0.000 0.631 124 A CB -0.670 18.453 19.000 0.204 0.000 0.822 124 A HN 0.330 nan 8.150 nan 0.000 0.447 125 R N -0.599 119.963 120.500 0.104 0.000 2.073 125 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 125 R C 2.207 178.550 176.300 0.071 0.000 1.134 125 R CA 1.649 57.800 56.100 0.085 0.000 0.952 125 R CB -0.340 29.998 30.300 0.065 0.000 0.850 125 R HN 0.693 nan 8.270 nan 0.000 0.433 126 E N 0.007 120.244 120.200 0.062 0.000 2.110 126 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 126 E C 2.047 178.679 176.600 0.055 0.000 0.988 126 E CA 1.177 57.608 56.400 0.051 0.000 0.804 126 E CB 0.058 29.784 29.700 0.043 0.000 0.745 126 E HN 0.110 nan 8.360 nan 0.000 0.458 127 V N 0.353 120.308 119.914 0.068 0.000 2.261 127 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 127 V C 1.206 177.348 176.094 0.079 0.000 1.047 127 V CA 1.477 63.822 62.300 0.074 0.000 1.015 127 V CB -0.999 30.878 31.823 0.090 0.000 0.642 127 V HN 0.553 nan 8.190 nan 0.000 0.446 128 G N -0.836 108.016 108.800 0.086 0.000 2.699 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 128 G C 0.258 175.191 174.900 0.055 0.000 1.301 128 G CA 0.222 45.363 45.100 0.068 0.000 0.816 128 G HN 0.324 nan 8.290 nan 0.000 0.595 129 E N -0.763 119.451 120.200 0.024 0.000 2.028 129 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 129 E C 2.725 179.306 176.600 -0.031 0.000 0.988 129 E CA 1.737 58.123 56.400 -0.023 0.000 0.799 129 E CB -0.122 29.556 29.700 -0.037 0.000 0.755 129 E HN 0.498 nan 8.360 nan 0.000 0.447 130 V N 1.341 121.245 119.914 -0.016 0.000 2.231 130 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 130 V C 2.484 178.567 176.094 -0.018 0.000 1.054 130 V CA 2.345 64.630 62.300 -0.025 0.000 1.015 130 V CB -0.569 31.243 31.823 -0.018 0.000 0.638 130 V HN 0.291 nan 8.190 nan 0.000 0.444 131 R N -1.096 119.421 120.500 0.027 0.000 2.115 131 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 131 R C 2.214 178.612 176.300 0.164 0.000 1.111 131 R CA 1.748 57.905 56.100 0.095 0.000 0.976 131 R CB -0.370 30.029 30.300 0.164 0.000 0.870 131 R HN 0.440 nan 8.270 nan 0.000 0.445 132 M N 0.703 120.362 119.600 0.099 0.000 2.132 132 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 132 M C 2.173 178.477 176.300 0.006 0.000 1.065 132 M CA 1.681 57.035 55.300 0.091 0.000 1.122 132 M CB -0.075 32.568 32.600 0.072 0.000 1.365 132 M HN -0.125 nan 8.290 nan 0.000 0.411 133 Q N 0.421 120.185 119.800 -0.060 0.000 2.135 133 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 133 Q C 2.023 177.964 176.000 -0.098 0.000 0.981 133 Q CA 2.190 57.938 55.803 -0.091 0.000 0.856 133 Q CB -0.313 28.367 28.738 -0.096 0.000 0.902 133 Q HN 0.609 nan 8.270 nan 0.000 0.425 134 K N -1.352 118.974 120.400 -0.123 0.000 2.001 134 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 134 K C 1.831 178.227 176.600 -0.339 0.000 1.048 134 K CA 1.380 57.526 56.287 -0.234 0.000 0.932 134 K CB -0.255 32.057 32.500 -0.314 0.000 0.715 134 K HN 0.258 nan 8.250 nan 0.000 0.437 135 Y N 1.241 121.368 120.300 -0.288 0.000 2.242 135 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 135 Y C 2.044 177.476 175.900 -0.780 0.000 1.137 135 Y CA 1.057 58.784 58.100 -0.621 0.000 1.181 135 Y CB -0.079 38.006 38.460 -0.624 0.000 0.989 135 Y HN 0.026 nan 8.280 nan 0.000 0.527 136 L N -0.213 120.882 121.223 -0.213 0.000 2.201 136 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 136 L C 2.420 179.305 176.870 0.025 0.000 1.105 136 L CA 1.339 56.165 54.840 -0.023 0.000 0.775 136 L CB -0.451 41.660 42.059 0.087 0.000 0.913 136 L HN 0.183 nan 8.230 nan 0.000 0.440 137 K N 0.817 121.183 120.400 -0.056 0.000 2.025 137 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 137 K C 2.134 178.729 176.600 -0.009 0.000 1.049 137 K CA 1.326 57.595 56.287 -0.031 0.000 0.933 137 K CB 0.110 32.567 32.500 -0.072 0.000 0.714 137 K HN 0.152 nan 8.250 nan 0.000 0.438 138 K N -0.327 120.015 120.400 -0.096 0.000 2.044 138 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 138 K C 1.833 178.585 176.600 0.253 0.000 1.049 138 K CA 1.501 57.783 56.287 -0.009 0.000 0.927 138 K CB -0.173 32.242 32.500 -0.143 0.000 0.713 138 K HN 0.137 nan 8.250 nan 0.000 0.443 139 F N 1.050 121.097 119.950 0.162 0.000 2.780 139 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 139 F C 0.750 176.688 175.800 0.230 0.000 1.146 139 F CA -0.225 57.926 58.000 0.251 0.000 1.428 139 F CB -0.664 38.542 39.000 0.344 0.000 1.115 139 F HN -0.154 nan 8.300 nan 0.000 0.583 140 S N -0.337 115.552 115.700 0.315 0.000 3.631 140 S HA -0.306 4.164 4.470 -0.000 0.000 0.366 140 S C -0.075 174.629 174.600 0.174 0.000 0.993 140 S CA 0.144 58.459 58.200 0.192 0.000 1.167 140 S CB -2.615 60.668 63.200 0.138 0.000 0.909 140 S HN 0.498 nan 8.310 nan 0.000 0.478 141 Y N 2.365 122.711 120.300 0.077 0.000 2.627 141 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 141 Y C 1.209 177.112 175.900 0.006 0.000 1.099 141 Y CA 1.128 59.214 58.100 -0.024 0.000 1.408 141 Y CB -0.342 38.090 38.460 -0.046 0.000 1.247 141 Y HN 0.674 nan 8.280 nan 0.000 0.506 142 G N 4.521 113.210 108.800 -0.184 0.000 2.566 142 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.280 142 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.280 142 G C 0.829 175.730 174.900 0.001 0.000 1.225 142 G CA 0.429 45.465 45.100 -0.106 0.000 0.966 142 G HN 0.830 nan 8.290 nan 0.000 0.560 143 N N 0.779 119.491 118.700 0.020 0.000 2.459 143 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 143 N C 1.216 176.742 175.510 0.026 0.000 1.046 143 N CA 1.654 54.715 53.050 0.018 0.000 0.904 143 N CB -0.306 38.187 38.487 0.010 0.000 0.964 143 N HN 1.137 nan 8.380 nan 0.000 0.444 144 Q N -1.115 118.721 119.800 0.060 0.000 2.502 144 Q HA -0.233 4.106 4.340 -0.000 0.000 0.273 144 Q C -1.074 174.910 176.000 -0.026 0.000 1.127 144 Q CA 0.684 56.513 55.803 0.043 0.000 0.952 144 Q CB -2.579 26.178 28.738 0.031 0.000 1.333 144 Q HN 0.663 nan 8.270 nan 0.000 0.494 145 N N 1.062 119.746 118.700 -0.027 0.000 2.500 145 N HA 0.383 5.123 4.740 -0.000 0.000 0.236 145 N C 0.668 176.090 175.510 -0.146 0.000 1.022 145 N CA -0.254 52.756 53.050 -0.067 0.000 0.935 145 N CB 0.519 38.992 38.487 -0.024 0.000 1.147 145 N HN 0.387 nan 8.380 nan 0.000 0.512 146 I N 0.955 121.346 120.570 -0.299 0.000 3.884 146 I HA 0.289 4.459 4.170 -0.000 0.000 0.330 146 I C 0.107 176.010 176.117 -0.356 0.000 1.451 146 I CA -0.622 60.271 61.300 -0.677 0.000 1.165 146 I CB -0.201 37.123 38.000 -1.128 0.000 1.097 146 I HN 0.241 nan 8.210 nan 0.000 0.404 147 S N 0.480 116.103 115.700 -0.128 0.000 2.632 147 S HA 0.721 5.191 4.470 -0.000 0.000 0.271 147 S C 0.783 175.409 174.600 0.044 0.000 1.260 147 S CA 0.247 58.425 58.200 -0.035 0.000 1.010 147 S CB 1.335 64.517 63.200 -0.031 0.000 0.965 147 S HN 0.954 nan 8.310 nan 0.000 0.534 148 G N 0.075 108.906 108.800 0.051 0.000 2.427 148 G HA2 0.457 4.417 3.960 -0.000 0.000 0.193 148 G HA3 0.457 4.417 3.960 -0.000 0.000 0.193 148 G C 0.806 175.761 174.900 0.090 0.000 1.086 148 G CA -0.051 45.088 45.100 0.065 0.000 0.818 148 G HN 2.433 nan 8.290 nan 0.000 0.490 149 G N -1.236 107.615 108.800 0.085 0.000 2.610 149 G HA2 0.189 4.149 3.960 -0.000 0.000 0.304 149 G HA3 0.189 4.149 3.960 -0.000 0.000 0.304 149 G C 0.353 175.360 174.900 0.178 0.000 1.309 149 G CA 0.125 45.287 45.100 0.104 0.000 0.906 149 G HN 1.635 nan 8.290 nan 0.000 0.521 150 I N -0.206 120.484 120.570 0.200 0.000 4.338 150 I HA 0.353 4.523 4.170 -0.000 0.000 0.329 150 I C 0.948 177.235 176.117 0.285 0.000 1.378 150 I CA 0.900 62.402 61.300 0.336 0.000 1.170 150 I CB 0.594 38.707 38.000 0.189 0.000 1.206 150 I HN 0.562 nan 8.210 nan 0.000 0.432 151 D N -0.336 120.131 120.400 0.110 0.000 2.571 151 D HA 0.175 4.815 4.640 -0.000 0.000 0.239 151 D C 0.724 176.958 176.300 -0.109 0.000 1.267 151 D CA -0.137 53.854 54.000 -0.014 0.000 0.823 151 D CB 0.031 40.844 40.800 0.022 0.000 1.056 151 D HN 0.445 nan 8.370 nan 0.000 0.494 152 K N -0.370 119.929 120.400 -0.169 0.000 2.582 152 K HA 0.043 4.363 4.320 -0.000 0.000 0.191 152 K C 0.468 176.950 176.600 -0.195 0.000 1.593 152 K CA -0.370 55.811 56.287 -0.177 0.000 1.040 152 K CB -1.067 31.400 32.500 -0.055 0.000 1.374 152 K HN 0.067 nan 8.250 nan 0.000 0.608 153 F N 0.916 120.807 119.950 -0.098 0.000 2.449 153 F HA 0.204 4.731 4.527 -0.000 0.000 0.299 153 F C 1.508 177.201 175.800 -0.179 0.000 1.092 153 F CA 0.711 58.635 58.000 -0.126 0.000 1.446 153 F CB -0.161 38.755 39.000 -0.138 0.000 1.084 153 F HN 0.086 nan 8.300 nan 0.000 0.567 154 A N -0.422 122.087 122.820 -0.517 0.000 2.259 154 A HA 0.375 4.695 4.320 -0.000 0.000 0.213 154 A C 1.610 179.094 177.584 -0.167 0.000 1.209 154 A CA 0.317 52.133 52.037 -0.367 0.000 0.910 154 A CB -0.418 18.135 19.000 -0.746 0.000 0.946 154 A HN 0.396 nan 8.150 nan 0.000 0.497 155 L N -0.208 120.914 121.223 -0.168 0.000 2.425 155 L HA 0.302 4.642 4.340 -0.000 0.000 0.215 155 L C 1.217 178.062 176.870 -0.041 0.000 1.065 155 L CA 2.009 56.802 54.840 -0.079 0.000 0.842 155 L CB 0.191 42.196 42.059 -0.091 0.000 1.033 155 L HN 0.492 nan 8.230 nan 0.000 0.474 156 E N -2.553 117.622 120.200 -0.041 0.000 2.744 156 E HA 0.302 4.652 4.350 -0.000 0.000 0.210 156 E C 0.808 177.414 176.600 0.011 0.000 0.950 156 E CA 0.325 56.719 56.400 -0.010 0.000 1.282 156 E CB -0.209 29.482 29.700 -0.014 0.000 1.123 156 E HN 0.221 nan 8.360 nan 0.000 0.544 157 G N 0.899 109.709 108.800 0.018 0.000 2.829 157 G HA2 0.086 4.046 3.960 -0.000 0.000 0.173 157 G HA3 0.086 4.046 3.960 -0.000 0.000 0.173 157 G C 0.666 175.605 174.900 0.066 0.000 1.476 157 G CA -0.075 45.061 45.100 0.060 0.000 1.072 157 G HN -0.023 nan 8.290 nan 0.000 0.577 158 Q N -1.124 118.726 119.800 0.084 0.000 2.317 158 Q HA 0.210 4.550 4.340 -0.000 0.000 0.220 158 Q C 0.456 176.494 176.000 0.064 0.000 0.873 158 Q CA -0.468 55.370 55.803 0.058 0.000 0.936 158 Q CB 0.442 29.200 28.738 0.033 0.000 1.105 158 Q HN 0.278 nan 8.270 nan 0.000 0.520 159 L N 2.521 123.804 121.223 0.100 0.000 2.410 159 L HA 0.135 4.474 4.340 -0.000 0.000 0.273 159 L C -0.536 176.403 176.870 0.115 0.000 1.152 159 L CA 0.594 55.499 54.840 0.108 0.000 0.855 159 L CB 0.335 42.489 42.059 0.159 0.000 1.129 159 L HN -0.123 nan 8.230 nan 0.000 0.463 160 R N 6.152 126.714 120.500 0.104 0.000 2.673 160 R HA 0.608 4.948 4.340 -0.000 0.000 0.281 160 R C -1.324 175.021 176.300 0.074 0.000 0.991 160 R CA -0.697 55.468 56.100 0.108 0.000 0.896 160 R CB 1.902 32.233 30.300 0.050 0.000 1.201 160 R HN 0.786 nan 8.270 nan 0.000 0.457 161 I N 0.436 121.075 120.570 0.115 0.000 2.802 161 I HA 0.343 4.513 4.170 -0.000 0.000 0.298 161 I C -0.252 176.001 176.117 0.227 0.000 1.176 161 I CA -0.466 60.837 61.300 0.004 0.000 1.025 161 I CB 2.424 40.222 38.000 -0.337 0.000 1.243 161 I HN 0.800 nan 8.210 nan 0.000 0.424 162 S N 4.847 120.637 115.700 0.150 0.000 2.654 162 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 162 S C 0.980 175.802 174.600 0.370 0.000 1.180 162 S CA 0.043 58.407 58.200 0.273 0.000 1.021 162 S CB 1.814 65.087 63.200 0.121 0.000 1.018 162 S HN 0.830 nan 8.310 nan 0.000 0.532 163 A N 1.823 124.906 122.820 0.439 0.000 1.892 163 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 163 A C 2.151 179.867 177.584 0.220 0.000 1.188 163 A CA 1.988 54.268 52.037 0.404 0.000 0.631 163 A CB -1.512 17.661 19.000 0.289 0.000 0.822 163 A HN 0.893 nan 8.150 nan 0.000 0.447 164 V N 0.576 120.578 119.914 0.147 0.000 2.332 164 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 164 V C 2.345 178.470 176.094 0.050 0.000 1.055 164 V CA 2.336 64.687 62.300 0.085 0.000 1.038 164 V CB -1.101 30.759 31.823 0.062 0.000 0.651 164 V HN 0.789 nan 8.190 nan 0.000 0.450 165 N N -0.874 117.848 118.700 0.036 0.000 2.244 165 N HA -0.201 4.539 4.740 -0.000 0.000 0.183 165 N C 1.994 177.486 175.510 -0.029 0.000 1.016 165 N CA 0.779 53.816 53.050 -0.021 0.000 0.866 165 N CB 0.045 38.482 38.487 -0.083 0.000 0.980 165 N HN 0.479 nan 8.380 nan 0.000 0.430 166 Q N 0.402 120.191 119.800 -0.019 0.000 2.050 166 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 166 Q C 2.442 178.482 176.000 0.066 0.000 0.980 166 Q CA 1.706 57.511 55.803 0.004 0.000 0.840 166 Q CB -0.466 28.263 28.738 -0.015 0.000 0.898 166 Q HN 0.495 nan 8.270 nan 0.000 0.424 167 V N -1.191 118.747 119.914 0.041 0.000 2.407 167 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 167 V C 1.844 177.838 176.094 -0.166 0.000 1.055 167 V CA 1.766 64.057 62.300 -0.015 0.000 1.049 167 V CB -0.706 31.149 31.823 0.052 0.000 0.662 167 V HN 0.224 nan 8.190 nan 0.000 0.455 168 E N 0.087 120.227 120.200 -0.101 0.000 2.047 168 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 168 E C 1.972 178.485 176.600 -0.144 0.000 0.987 168 E CA 1.497 57.811 56.400 -0.144 0.000 0.799 168 E CB -0.347 29.321 29.700 -0.054 0.000 0.752 168 E HN 0.662 nan 8.360 nan 0.000 0.449 169 F N 2.117 121.962 119.950 -0.176 0.000 2.043 169 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 169 F C 2.058 177.722 175.800 -0.226 0.000 1.121 169 F CA 1.504 59.413 58.000 -0.151 0.000 1.199 169 F CB -0.448 38.509 39.000 -0.072 0.000 0.968 169 F HN -0.107 nan 8.300 nan 0.000 0.478 170 L N 0.129 121.160 121.223 -0.321 0.000 2.079 170 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 170 L C 2.549 178.986 176.870 -0.721 0.000 1.081 170 L CA 1.945 56.518 54.840 -0.445 0.000 0.752 170 L CB -0.885 41.136 42.059 -0.065 0.000 0.896 170 L HN 0.335 nan 8.230 nan 0.000 0.433 171 E N -0.131 119.545 120.200 -0.873 0.000 2.110 171 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 171 E C 2.208 178.428 176.600 -0.633 0.000 0.988 171 E CA 1.398 57.082 56.400 -1.195 0.000 0.804 171 E CB 0.145 29.065 29.700 -1.300 0.000 0.745 171 E HN 0.391 nan 8.360 nan 0.000 0.458 172 S N 0.761 116.152 115.700 -0.515 0.000 2.368 172 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 172 S C 1.801 176.133 174.600 -0.446 0.000 1.029 172 S CA 0.866 58.830 58.200 -0.392 0.000 0.988 172 S CB -0.302 62.711 63.200 -0.312 0.000 0.838 172 S HN 0.259 nan 8.310 nan 0.000 0.462 173 L N 1.128 121.983 121.223 -0.613 0.000 1.970 173 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 173 L C 2.058 178.656 176.870 -0.453 0.000 1.071 173 L CA 1.940 56.444 54.840 -0.560 0.000 0.751 173 L CB -1.158 40.524 42.059 -0.629 0.000 0.889 173 L HN 0.394 nan 8.230 nan 0.000 0.432 174 Y N 0.018 119.871 120.300 -0.744 0.000 2.114 174 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 174 Y C 2.040 177.719 175.900 -0.368 0.000 1.165 174 Y CA 2.122 59.809 58.100 -0.689 0.000 1.148 174 Y CB -0.451 37.460 38.460 -0.915 0.000 0.972 174 Y HN 0.233 nan 8.280 nan 0.000 0.504 175 L N 1.149 122.134 121.223 -0.398 0.000 2.610 175 L HA -0.079 4.261 4.340 -0.000 0.000 0.232 175 L C 0.380 177.075 176.870 -0.292 0.000 1.149 175 L CA 0.685 55.308 54.840 -0.362 0.000 0.872 175 L CB -0.618 41.330 42.059 -0.185 0.000 0.992 175 L HN 0.358 nan 8.230 nan 0.000 0.447 176 N N 0.118 118.642 118.700 -0.293 0.000 2.714 176 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 176 N C 0.681 176.094 175.510 -0.162 0.000 1.117 176 N CA 1.010 53.934 53.050 -0.210 0.000 0.719 176 N CB -1.011 37.374 38.487 -0.170 0.000 1.081 176 N HN 0.461 nan 8.380 nan 0.000 0.557 177 K N 0.212 120.503 120.400 -0.181 0.000 2.417 177 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 177 K C 0.767 177.310 176.600 -0.095 0.000 1.023 177 K CA 0.059 56.272 56.287 -0.124 0.000 1.122 177 K CB 0.355 32.781 32.500 -0.124 0.000 0.850 177 K HN 0.219 nan 8.250 nan 0.000 0.521 178 L N 0.859 121.999 121.223 -0.138 0.000 2.436 178 L HA 0.073 4.413 4.340 -0.000 0.000 0.265 178 L C 0.518 177.445 176.870 0.096 0.000 1.168 178 L CA -0.216 54.578 54.840 -0.077 0.000 0.815 178 L CB 1.169 43.017 42.059 -0.352 0.000 1.109 178 L HN -0.061 nan 8.230 nan 0.000 0.462 179 S N 2.166 118.050 115.700 0.306 0.000 4.117 179 S HA 0.426 4.896 4.470 -0.000 0.000 0.191 179 S C 0.092 174.929 174.600 0.397 0.000 1.308 179 S CA -0.272 58.109 58.200 0.301 0.000 0.906 179 S CB -0.597 62.757 63.200 0.258 0.000 1.565 179 S HN 0.625 nan 8.310 nan 0.000 0.439 180 A N 1.487 124.454 122.820 0.246 0.000 2.599 180 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 180 A C -0.057 177.581 177.584 0.090 0.000 1.101 180 A CA -0.928 51.230 52.037 0.202 0.000 0.674 180 A CB 0.575 19.691 19.000 0.193 0.000 1.277 180 A HN 0.522 nan 8.150 nan 0.000 0.419 181 S N 0.255 115.993 115.700 0.064 0.000 2.562 181 S HA 0.207 4.677 4.470 -0.000 0.000 0.281 181 S C 0.953 175.554 174.600 0.001 0.000 1.333 181 S CA 0.450 58.667 58.200 0.029 0.000 1.052 181 S CB 1.025 64.241 63.200 0.027 0.000 0.884 181 S HN 0.989 nan 8.310 nan 0.000 0.506 182 K N 1.773 122.164 120.400 -0.015 0.000 2.113 182 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 182 K C 2.023 178.605 176.600 -0.030 0.000 1.047 182 K CA 2.018 58.282 56.287 -0.038 0.000 0.928 182 K CB -0.299 32.175 32.500 -0.043 0.000 0.716 182 K HN 0.877 nan 8.250 nan 0.000 0.446 183 E N 0.107 120.299 120.200 -0.013 0.000 2.077 183 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 183 E C 1.591 178.189 176.600 -0.003 0.000 0.989 183 E CA 1.407 57.804 56.400 -0.005 0.000 0.800 183 E CB -0.004 29.698 29.700 0.003 0.000 0.746 183 E HN 0.378 nan 8.360 nan 0.000 0.452 184 N N 0.448 119.147 118.700 -0.002 0.000 2.244 184 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 184 N C 1.740 177.244 175.510 -0.009 0.000 1.016 184 N CA 1.053 54.103 53.050 0.000 0.000 0.866 184 N CB -0.116 38.375 38.487 0.007 0.000 0.980 184 N HN 0.367 nan 8.380 nan 0.000 0.430 185 Q N 0.231 120.013 119.800 -0.030 0.000 2.123 185 Q HA 0.065 4.405 4.340 -0.000 0.000 0.199 185 Q C 2.121 178.107 176.000 -0.024 0.000 0.966 185 Q CA 0.616 56.384 55.803 -0.057 0.000 0.845 185 Q CB -0.020 28.652 28.738 -0.110 0.000 0.907 185 Q HN 0.322 nan 8.270 nan 0.000 0.439 186 L N 0.334 121.548 121.223 -0.016 0.000 2.046 186 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 186 L C 2.266 179.158 176.870 0.036 0.000 1.077 186 L CA 1.001 55.849 54.840 0.013 0.000 0.747 186 L CB -0.334 41.726 42.059 0.003 0.000 0.896 186 L HN 0.233 nan 8.230 nan 0.000 0.432 187 I N -1.028 119.554 120.570 0.020 0.000 2.179 187 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 187 I C 2.409 178.553 176.117 0.046 0.000 1.088 187 I CA 1.183 62.495 61.300 0.019 0.000 1.357 187 I CB -0.248 37.753 38.000 0.003 0.000 1.051 187 I HN -0.003 nan 8.210 nan 0.000 0.409 188 V N 0.687 120.632 119.914 0.052 0.000 2.295 188 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 188 V C 2.417 178.581 176.094 0.117 0.000 1.049 188 V CA 1.777 64.122 62.300 0.075 0.000 1.024 188 V CB -0.712 31.142 31.823 0.052 0.000 0.648 188 V HN 0.366 nan 8.190 nan 0.000 0.447 189 K N -0.195 120.291 120.400 0.143 0.000 2.044 189 K HA -0.280 4.039 4.320 -0.000 0.000 0.210 189 K C 2.248 179.021 176.600 0.287 0.000 1.049 189 K CA 2.007 58.446 56.287 0.254 0.000 0.927 189 K CB -0.239 32.403 32.500 0.236 0.000 0.713 189 K HN 0.524 nan 8.250 nan 0.000 0.443 190 E N 0.267 120.579 120.200 0.186 0.000 2.153 190 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 190 E C 1.859 178.509 176.600 0.084 0.000 0.988 190 E CA 0.846 57.327 56.400 0.135 0.000 0.811 190 E CB 0.010 29.758 29.700 0.080 0.000 0.746 190 E HN 0.339 nan 8.360 nan 0.000 0.466 191 A N 0.580 123.452 122.820 0.086 0.000 1.972 191 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 191 A C 2.014 179.633 177.584 0.058 0.000 1.169 191 A CA 0.819 52.899 52.037 0.070 0.000 0.635 191 A CB -0.336 18.716 19.000 0.088 0.000 0.810 191 A HN 0.256 nan 8.150 nan 0.000 0.446 192 L N -0.002 121.267 121.223 0.077 0.000 2.554 192 L HA 0.043 4.383 4.340 -0.000 0.000 0.226 192 L C 0.212 177.031 176.870 -0.084 0.000 1.137 192 L CA -0.382 54.477 54.840 0.032 0.000 0.863 192 L CB -0.124 41.965 42.059 0.049 0.000 0.985 192 L HN 0.051 nan 8.230 nan 0.000 0.451 193 V N 1.089 120.903 119.914 -0.166 0.000 2.557 193 V HA -0.106 4.014 4.120 -0.000 0.000 0.301 193 V C 1.457 177.459 176.094 -0.154 0.000 1.026 193 V CA 1.369 63.460 62.300 -0.349 0.000 1.137 193 V CB 0.667 32.317 31.823 -0.289 0.000 0.917 193 V HN 0.508 nan 8.190 nan 0.000 0.484 194 T N 0.622 115.101 114.554 -0.124 0.000 2.958 194 T HA 0.286 4.636 4.350 -0.000 0.000 0.256 194 T C 0.285 174.987 174.700 0.003 0.000 0.983 194 T CA -0.087 62.009 62.100 -0.006 0.000 0.924 194 T CB 0.532 69.463 68.868 0.105 0.000 1.136 194 T HN 0.616 nan 8.240 nan 0.000 0.506 195 E N 0.201 120.385 120.200 -0.025 0.000 2.321 195 E HA 0.619 4.969 4.350 -0.000 0.000 0.281 195 E C -1.993 174.562 176.600 -0.075 0.000 0.910 195 E CA -0.821 55.571 56.400 -0.014 0.000 0.770 195 E CB 2.158 31.906 29.700 0.080 0.000 1.225 195 E HN 0.367 nan 8.360 nan 0.000 0.417 196 A N 2.585 125.336 122.820 -0.115 0.000 2.343 196 A HA 0.886 5.206 4.320 -0.000 0.000 0.308 196 A C -1.145 176.297 177.584 -0.237 0.000 1.092 196 A CA -0.085 51.857 52.037 -0.158 0.000 0.751 196 A CB 1.557 20.491 19.000 -0.110 0.000 1.203 196 A HN 0.569 nan 8.150 nan 0.000 0.452 197 A N 2.939 125.534 122.820 -0.375 0.000 2.469 197 A HA 0.869 5.189 4.320 -0.000 0.000 0.299 197 A C -2.375 175.048 177.584 -0.269 0.000 1.098 197 A CA -1.604 50.184 52.037 -0.416 0.000 0.737 197 A CB 0.859 19.363 19.000 -0.826 0.000 1.312 197 A HN 0.442 nan 8.150 nan 0.000 0.414 198 P HA -0.055 nan 4.420 nan 0.000 0.222 198 P C 0.735 178.007 177.300 -0.046 0.000 1.147 198 P CA 1.121 64.173 63.100 -0.080 0.000 0.790 198 P CB 0.437 32.107 31.700 -0.050 0.000 0.780 199 E N -1.553 118.611 120.200 -0.060 0.000 2.307 199 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 199 E C 0.392 177.088 176.600 0.161 0.000 0.975 199 E CA 0.484 56.920 56.400 0.059 0.000 0.878 199 E CB 0.153 29.926 29.700 0.121 0.000 0.845 199 E HN 0.440 nan 8.360 nan 0.000 0.488 200 Y N -1.602 118.719 120.300 0.034 0.000 2.597 200 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 200 Y C -1.311 174.609 175.900 0.032 0.000 1.097 200 Y CA -1.641 56.486 58.100 0.045 0.000 1.037 200 Y CB 0.955 39.440 38.460 0.042 0.000 1.305 200 Y HN -0.220 nan 8.280 nan 0.000 0.463 201 L N 2.781 124.144 121.223 0.233 0.000 2.385 201 L HA 0.786 5.126 4.340 -0.000 0.000 0.273 201 L C -1.536 175.411 176.870 0.128 0.000 0.990 201 L CA -0.797 54.104 54.840 0.101 0.000 0.821 201 L CB 2.110 44.220 42.059 0.085 0.000 1.279 201 L HN 0.698 nan 8.230 nan 0.000 0.412 202 V N 4.566 124.495 119.914 0.024 0.000 2.398 202 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 202 V C -0.413 175.500 176.094 -0.302 0.000 1.026 202 V CA -0.618 61.674 62.300 -0.014 0.000 0.868 202 V CB 1.232 33.139 31.823 0.140 0.000 0.982 202 V HN 0.633 nan 8.190 nan 0.000 0.443 203 H N 3.328 122.096 119.070 -0.504 0.000 2.481 203 H HA 0.720 5.276 4.556 -0.000 0.000 0.333 203 H C -0.164 174.811 175.328 -0.589 0.000 1.066 203 H CA -0.211 55.396 56.048 -0.735 0.000 1.209 203 H CB 2.168 30.888 29.762 -1.737 0.000 1.445 203 H HN 0.784 nan 8.280 nan 0.000 0.488 204 S N 2.744 118.321 115.700 -0.206 0.000 2.567 204 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 204 S C -1.220 173.418 174.600 0.063 0.000 1.152 204 S CA -1.113 57.013 58.200 -0.124 0.000 0.835 204 S CB 3.267 66.488 63.200 0.035 0.000 1.115 204 S HN 0.551 nan 8.310 nan 0.000 0.459 205 K N 0.831 121.297 120.400 0.110 0.000 2.523 205 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 205 K C -0.610 176.227 176.600 0.395 0.000 0.932 205 K CA -0.117 56.297 56.287 0.212 0.000 0.812 205 K CB 2.094 34.651 32.500 0.094 0.000 1.326 205 K HN 1.018 nan 8.250 nan 0.000 0.433 206 T N -0.472 114.324 114.554 0.403 0.000 2.927 206 T HA 0.846 5.196 4.350 -0.000 0.000 0.281 206 T C 0.227 175.138 174.700 0.351 0.000 0.998 206 T CA -0.639 61.726 62.100 0.442 0.000 1.019 206 T CB 1.581 70.627 68.868 0.297 0.000 1.061 206 T HN 0.607 nan 8.240 nan 0.000 0.518 207 G N 0.139 109.212 108.800 0.455 0.000 2.706 207 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 207 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 207 G C -2.110 173.125 174.900 0.560 0.000 1.403 207 G CA -0.752 44.624 45.100 0.460 0.000 0.954 207 G HN 0.729 nan 8.290 nan 0.000 0.500 208 F N 2.181 122.287 119.950 0.260 0.000 2.839 208 F HA 0.431 4.958 4.527 -0.000 0.000 0.344 208 F C 0.872 176.771 175.800 0.166 0.000 1.242 208 F CA -1.125 56.993 58.000 0.197 0.000 1.091 208 F CB 1.750 40.838 39.000 0.147 0.000 1.374 208 F HN 0.498 nan 8.300 nan 0.000 0.553 209 S N 2.874 118.511 115.700 -0.106 0.000 2.496 209 S HA 0.606 5.076 4.470 -0.000 0.000 0.224 209 S C 0.875 175.189 174.600 -0.478 0.000 0.996 209 S CA 0.371 58.457 58.200 -0.190 0.000 0.927 209 S CB -0.292 62.915 63.200 0.011 0.000 0.774 209 S HN 1.878 nan 8.310 nan 0.000 0.524 210 G N 0.379 108.517 108.800 -1.103 0.000 2.355 210 G HA2 0.043 4.003 3.960 -0.000 0.000 0.619 210 G HA3 0.043 4.003 3.960 -0.000 0.000 0.619 210 G C 0.111 174.819 174.900 -0.319 0.000 1.337 210 G CA -0.373 44.189 45.100 -0.896 0.000 0.993 210 G HN 0.915 nan 8.290 nan 0.000 0.599 211 V N -0.811 119.107 119.914 0.007 0.000 3.305 211 V HA 0.470 4.590 4.120 -0.000 0.000 0.269 211 V C 1.993 178.145 176.094 0.096 0.000 1.157 211 V CA 1.511 63.923 62.300 0.186 0.000 1.157 211 V CB -1.182 30.747 31.823 0.178 0.000 0.772 211 V HN 2.844 nan 8.190 nan 0.000 0.498 212 G N 1.024 109.845 108.800 0.035 0.000 2.698 212 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.233 212 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.233 212 G C -0.052 174.868 174.900 0.033 0.000 1.352 212 G CA 0.332 45.452 45.100 0.034 0.000 0.879 212 G HN 1.325 nan 8.290 nan 0.000 0.567 213 T N -2.495 112.079 114.554 0.034 0.000 2.864 213 T HA 0.693 5.042 4.350 -0.000 0.000 0.276 213 T C 0.295 175.014 174.700 0.031 0.000 1.006 213 T CA 0.294 62.411 62.100 0.029 0.000 0.970 213 T CB 1.790 70.673 68.868 0.024 0.000 1.420 213 T HN 0.856 nan 8.240 nan 0.000 0.601 214 E N -0.024 120.192 120.200 0.026 0.000 2.290 214 E HA 0.305 4.655 4.350 -0.000 0.000 0.277 214 E C 0.029 176.644 176.600 0.025 0.000 1.035 214 E CA 0.228 56.643 56.400 0.025 0.000 0.873 214 E CB 0.059 29.771 29.700 0.020 0.000 1.029 214 E HN 0.794 nan 8.360 nan 0.000 0.419 215 S N 2.460 118.176 115.700 0.027 0.000 1.929 215 S HA -0.278 4.192 4.470 -0.000 0.000 0.234 215 S C -0.229 174.391 174.600 0.033 0.000 1.022 215 S CA 1.750 59.966 58.200 0.027 0.000 1.520 215 S CB -1.058 62.156 63.200 0.022 0.000 1.942 215 S HN 0.792 nan 8.310 nan 0.000 0.555 216 N N 3.025 121.747 118.700 0.036 0.000 2.817 216 N HA 0.448 5.188 4.740 -0.000 0.000 0.234 216 N C -2.644 172.898 175.510 0.052 0.000 1.066 216 N CA -1.295 51.783 53.050 0.045 0.000 0.926 216 N CB 0.907 39.420 38.487 0.043 0.000 1.176 216 N HN 0.351 nan 8.380 nan 0.000 0.506 217 P HA 0.168 nan 4.420 nan 0.000 0.274 217 P C 0.617 177.963 177.300 0.075 0.000 1.246 217 P CA -0.235 62.903 63.100 0.063 0.000 0.795 217 P CB 0.761 32.496 31.700 0.057 0.000 1.006 218 G N -0.243 108.613 108.800 0.094 0.000 2.631 218 G HA2 0.383 4.343 3.960 -0.000 0.000 0.271 218 G HA3 0.383 4.343 3.960 -0.000 0.000 0.271 218 G C -0.848 174.115 174.900 0.105 0.000 1.302 218 G CA -0.331 44.831 45.100 0.104 0.000 1.002 218 G HN 0.479 nan 8.290 nan 0.000 0.519 219 V N -0.779 119.207 119.914 0.118 0.000 2.735 219 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 219 V C -0.263 175.926 176.094 0.158 0.000 1.061 219 V CA -0.246 62.050 62.300 -0.007 0.000 0.913 219 V CB 1.731 33.464 31.823 -0.150 0.000 1.005 219 V HN 1.282 nan 8.190 nan 0.000 0.428 220 A N 5.247 128.089 122.820 0.036 0.000 2.355 220 A HA 0.874 5.194 4.320 -0.000 0.000 0.317 220 A C -1.652 176.008 177.584 0.126 0.000 1.094 220 A CA -0.545 51.615 52.037 0.205 0.000 0.764 220 A CB 1.053 20.139 19.000 0.143 0.000 1.230 220 A HN 0.855 nan 8.150 nan 0.000 0.448 221 W N 0.249 121.737 121.300 0.314 0.000 2.719 221 W HA 0.673 5.333 4.660 -0.000 0.000 0.352 221 W C -0.910 175.930 176.519 0.536 0.000 1.085 221 W CA 0.063 57.640 57.345 0.386 0.000 1.187 221 W CB 1.819 31.461 29.460 0.304 0.000 1.417 221 W HN 0.700 nan 8.180 nan 0.000 0.557 222 W N 4.196 125.920 121.300 0.705 0.000 2.934 222 W HA 0.548 5.208 4.660 -0.000 0.000 0.333 222 W C -1.570 175.342 176.519 0.655 0.000 1.035 222 W CA -1.490 56.185 57.345 0.550 0.000 1.256 222 W CB 0.723 30.415 29.460 0.386 0.000 1.306 222 W HN 0.296 nan 8.180 nan 0.000 0.430 223 V N 4.185 124.210 119.914 0.185 0.000 3.074 223 V HA 1.099 5.219 4.120 -0.000 0.000 0.314 223 V C -0.032 175.594 176.094 -0.780 0.000 1.117 223 V CA -0.149 62.031 62.300 -0.199 0.000 1.014 223 V CB 1.355 33.182 31.823 0.007 0.000 1.057 223 V HN 1.278 nan 8.190 nan 0.000 0.438 224 G N 1.052 109.145 108.800 -1.179 0.000 2.368 224 G HA2 0.449 4.409 3.960 -0.000 0.000 0.269 224 G HA3 0.449 4.409 3.960 -0.000 0.000 0.269 224 G C -1.745 172.771 174.900 -0.639 0.000 1.291 224 G CA -0.050 44.518 45.100 -0.888 0.000 0.903 224 G HN 2.295 nan 8.290 nan 0.000 0.483 225 W N -1.120 119.968 121.300 -0.354 0.000 3.137 225 W HA 0.764 5.424 4.660 -0.000 0.000 0.324 225 W C -1.502 175.100 176.519 0.137 0.000 1.253 225 W CA -1.376 55.923 57.345 -0.078 0.000 1.183 225 W CB 1.306 30.682 29.460 -0.141 0.000 1.424 225 W HN 0.613 nan 8.180 nan 0.000 0.566 226 V N 2.071 122.159 119.914 0.290 0.000 2.487 226 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 226 V C -0.633 175.604 176.094 0.239 0.000 1.028 226 V CA -0.991 61.445 62.300 0.228 0.000 0.860 226 V CB 1.461 33.391 31.823 0.178 0.000 0.991 226 V HN 0.611 nan 8.190 nan 0.000 0.427 227 E N 4.133 124.485 120.200 0.254 0.000 2.109 227 E HA 0.510 4.860 4.350 -0.000 0.000 0.278 227 E C -0.627 176.111 176.600 0.229 0.000 0.954 227 E CA -0.582 55.944 56.400 0.211 0.000 0.779 227 E CB 1.808 31.673 29.700 0.275 0.000 1.093 227 E HN 0.365 nan 8.360 nan 0.000 0.401 228 K N 3.642 124.165 120.400 0.204 0.000 2.507 228 K HA 0.190 4.510 4.320 -0.000 0.000 0.251 228 K C -0.380 176.316 176.600 0.160 0.000 0.943 228 K CA -0.326 56.092 56.287 0.219 0.000 0.794 228 K CB 1.555 34.193 32.500 0.230 0.000 1.188 228 K HN 0.604 nan 8.250 nan 0.000 0.428 229 E N -0.390 119.891 120.200 0.135 0.000 3.431 229 E HA -0.303 4.047 4.350 -0.000 0.000 0.294 229 E C 0.113 176.762 176.600 0.081 0.000 1.487 229 E CA 2.693 59.152 56.400 0.097 0.000 2.027 229 E CB -0.738 29.015 29.700 0.088 0.000 1.966 229 E HN 0.782 nan 8.360 nan 0.000 0.482 230 T N -1.404 113.184 114.554 0.057 0.000 3.278 230 T HA 0.362 4.712 4.350 -0.000 0.000 0.251 230 T C 0.170 174.872 174.700 0.002 0.000 1.039 230 T CA 0.605 62.730 62.100 0.042 0.000 0.935 230 T CB 0.180 69.070 68.868 0.036 0.000 1.034 230 T HN 0.250 nan 8.240 nan 0.000 0.575 231 E N 0.635 120.821 120.200 -0.025 0.000 2.235 231 E HA 0.640 4.990 4.350 -0.000 0.000 0.265 231 E C -1.360 175.080 176.600 -0.268 0.000 0.940 231 E CA -1.012 55.283 56.400 -0.175 0.000 0.819 231 E CB 2.008 31.581 29.700 -0.211 0.000 1.206 231 E HN 0.109 nan 8.360 nan 0.000 0.409 232 V N 3.351 122.937 119.914 -0.547 0.000 2.638 232 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 232 V C -1.362 174.117 176.094 -1.025 0.000 1.052 232 V CA -0.751 61.135 62.300 -0.690 0.000 0.885 232 V CB 1.357 32.635 31.823 -0.908 0.000 0.999 232 V HN 0.604 nan 8.190 nan 0.000 0.424 233 Y N 3.890 123.895 120.300 -0.492 0.000 2.388 233 Y HA 0.616 5.166 4.550 -0.000 0.000 0.328 233 Y C -0.317 175.425 175.900 -0.264 0.000 0.963 233 Y CA -0.798 57.108 58.100 -0.324 0.000 1.240 233 Y CB 1.145 39.565 38.460 -0.067 0.000 1.118 233 Y HN 0.524 nan 8.280 nan 0.000 0.484 234 F N 5.107 125.157 119.950 0.166 0.000 2.438 234 F HA 0.410 4.937 4.527 -0.000 0.000 0.356 234 F C -0.031 175.855 175.800 0.144 0.000 1.099 234 F CA -1.144 56.917 58.000 0.102 0.000 1.185 234 F CB 0.067 39.038 39.000 -0.047 0.000 1.115 234 F HN 0.294 nan 8.300 nan 0.000 0.526 235 F N 0.640 120.699 119.950 0.181 0.000 2.611 235 F HA 0.972 5.499 4.527 -0.000 0.000 0.324 235 F C -1.029 174.827 175.800 0.093 0.000 1.061 235 F CA -1.746 56.258 58.000 0.007 0.000 0.954 235 F CB 1.718 40.723 39.000 0.009 0.000 1.301 235 F HN 0.551 nan 8.300 nan 0.000 0.482 236 A N 2.418 125.424 122.820 0.310 0.000 2.456 236 A HA 0.657 4.977 4.320 -0.000 0.000 0.288 236 A C -2.347 175.617 177.584 0.633 0.000 1.042 236 A CA -0.402 51.895 52.037 0.432 0.000 0.738 236 A CB 0.710 19.914 19.000 0.339 0.000 1.266 236 A HN 0.949 nan 8.150 nan 0.000 0.407 237 F N 3.555 123.897 119.950 0.653 0.000 2.520 237 F HA 0.717 5.244 4.527 0.000 0.000 0.322 237 F C -0.364 175.609 175.800 0.288 0.000 1.103 237 F CA -0.446 57.894 58.000 0.566 0.000 0.926 237 F CB 1.845 41.222 39.000 0.629 0.000 1.154 237 F HN 0.771 nan 8.300 nan 0.000 0.453 238 N N 5.459 123.764 118.700 -0.658 0.000 2.525 238 N HA 0.704 5.444 4.740 -0.000 0.000 0.270 238 N C -1.571 173.320 175.510 -1.032 0.000 1.321 238 N CA -0.925 51.567 53.050 -0.931 0.000 0.797 238 N CB 2.021 39.570 38.487 -1.562 0.000 1.529 238 N HN 0.778 nan 8.380 nan 0.000 0.491 239 M N -1.166 118.044 119.600 -0.650 0.000 2.465 239 M HA 0.532 5.012 4.480 -0.000 0.000 0.284 239 M C -2.018 174.133 176.300 -0.249 0.000 1.212 239 M CA -0.782 54.304 55.300 -0.356 0.000 0.910 239 M CB 2.149 34.724 32.600 -0.042 0.000 1.725 239 M HN 0.234 nan 8.290 nan 0.000 0.477 240 D N 2.820 123.122 120.400 -0.163 0.000 2.443 240 D HA 0.496 5.136 4.640 -0.000 0.000 0.239 240 D C -0.886 175.414 176.300 0.001 0.000 1.136 240 D CA 0.515 54.471 54.000 -0.072 0.000 0.879 240 D CB 1.460 42.244 40.800 -0.028 0.000 1.195 240 D HN 0.692 nan 8.370 nan 0.000 0.443 241 I N 1.077 121.676 120.570 0.048 0.000 2.610 241 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 241 I C -0.951 175.240 176.117 0.123 0.000 1.163 241 I CA -0.546 60.806 61.300 0.087 0.000 1.044 241 I CB 1.784 39.848 38.000 0.107 0.000 1.251 241 I HN 0.200 nan 8.210 nan 0.000 0.424 242 D N 4.669 125.123 120.400 0.090 0.000 2.500 242 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 242 D C -0.182 176.171 176.300 0.088 0.000 1.159 242 D CA 0.021 54.075 54.000 0.091 0.000 0.828 242 D CB 0.310 41.146 40.800 0.059 0.000 1.039 242 D HN 0.337 nan 8.370 nan 0.000 0.512 243 N N 0.772 119.515 118.700 0.072 0.000 2.478 243 N HA 0.043 4.783 4.740 -0.000 0.000 0.291 243 N C 0.066 175.577 175.510 0.002 0.000 1.090 243 N CA -0.146 52.931 53.050 0.045 0.000 0.911 243 N CB 1.868 40.365 38.487 0.017 0.000 1.546 243 N HN -0.132 nan 8.380 nan 0.000 0.500 244 E N 0.538 120.747 120.200 0.015 0.000 2.209 244 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 244 E C 1.636 178.160 176.600 -0.125 0.000 0.993 244 E CA 1.363 57.713 56.400 -0.084 0.000 0.819 244 E CB 0.184 29.889 29.700 0.008 0.000 0.745 244 E HN 0.685 nan 8.360 nan 0.000 0.477 245 S N 1.031 116.687 115.700 -0.074 0.000 2.400 245 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 245 S C 1.740 176.279 174.600 -0.102 0.000 1.025 245 S CA 0.874 59.027 58.200 -0.079 0.000 0.993 245 S CB -0.039 63.130 63.200 -0.052 0.000 0.808 245 S HN 0.039 nan 8.310 nan 0.000 0.478 246 K N 0.808 121.145 120.400 -0.105 0.000 2.366 246 K HA 0.263 4.583 4.320 -0.000 0.000 0.198 246 K C 1.824 178.330 176.600 -0.156 0.000 1.044 246 K CA 0.214 56.437 56.287 -0.107 0.000 0.973 246 K CB -0.967 31.494 32.500 -0.065 0.000 0.767 246 K HN 0.352 nan 8.250 nan 0.000 0.475 247 L N 2.032 123.115 121.223 -0.232 0.000 2.011 247 L HA -0.221 4.119 4.340 -0.000 0.000 0.225 247 L C -1.131 175.598 176.870 -0.234 0.000 1.084 247 L CA 2.240 56.898 54.840 -0.304 0.000 0.791 247 L CB -1.455 40.363 42.059 -0.401 0.000 0.898 247 L HN 0.111 nan 8.230 nan 0.000 0.440 248 P HA -0.149 nan 4.420 nan 0.000 0.226 248 P C 1.843 178.975 177.300 -0.281 0.000 1.146 248 P CA 1.115 64.070 63.100 -0.242 0.000 0.773 248 P CB -0.115 31.463 31.700 -0.204 0.000 0.772 249 L N -0.462 120.617 121.223 -0.240 0.000 2.376 249 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 249 L C 2.638 179.275 176.870 -0.389 0.000 1.133 249 L CA 0.876 55.555 54.840 -0.269 0.000 0.816 249 L CB -0.627 41.336 42.059 -0.161 0.000 0.933 249 L HN 0.088 nan 8.230 nan 0.000 0.449 250 R N 0.311 120.629 120.500 -0.303 0.000 2.148 250 R HA -0.169 4.171 4.340 -0.000 0.000 0.227 250 R C 1.816 177.752 176.300 -0.608 0.000 1.103 250 R CA 1.272 57.183 56.100 -0.315 0.000 0.983 250 R CB -0.150 30.167 30.300 0.028 0.000 0.874 250 R HN 0.237 nan 8.270 nan 0.000 0.451 251 K N 0.558 120.554 120.400 -0.674 0.000 2.287 251 K HA 0.063 4.383 4.320 -0.000 0.000 0.199 251 K C 2.162 178.320 176.600 -0.737 0.000 1.061 251 K CA 0.890 56.594 56.287 -0.972 0.000 0.976 251 K CB 0.504 32.340 32.500 -1.108 0.000 0.898 251 K HN 0.262 nan 8.250 nan 0.000 0.492 252 S N 0.623 115.979 115.700 -0.573 0.000 2.406 252 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 252 S C 1.954 176.259 174.600 -0.492 0.000 1.020 252 S CA 0.634 58.559 58.200 -0.458 0.000 0.965 252 S CB -0.385 62.607 63.200 -0.347 0.000 0.798 252 S HN 0.140 nan 8.310 nan 0.000 0.488 253 I N 2.488 122.686 120.570 -0.619 0.000 2.133 253 I HA -0.042 4.128 4.170 -0.000 0.000 0.238 253 I C -0.757 174.899 176.117 -0.769 0.000 1.074 253 I CA 0.943 61.831 61.300 -0.686 0.000 1.342 253 I CB -1.327 36.195 38.000 -0.798 0.000 1.053 253 I HN 0.244 nan 8.210 nan 0.000 0.404 254 P HA -0.097 nan 4.420 nan 0.000 0.218 254 P C 1.633 178.479 177.300 -0.756 0.000 1.149 254 P CA 1.458 63.889 63.100 -1.114 0.000 0.817 254 P CB -0.177 31.054 31.700 -0.782 0.000 0.785 255 T N 0.181 114.454 114.554 -0.467 0.000 2.684 255 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 255 T C 1.710 176.193 174.700 -0.362 0.000 1.036 255 T CA 1.413 63.313 62.100 -0.333 0.000 1.148 255 T CB -0.491 68.195 68.868 -0.303 0.000 0.863 255 T HN 0.094 nan 8.240 nan 0.000 0.436 256 K N 0.844 121.016 120.400 -0.381 0.000 2.097 256 K HA 0.092 4.412 4.320 -0.000 0.000 0.206 256 K C 2.242 178.633 176.600 -0.349 0.000 1.049 256 K CA 0.875 56.972 56.287 -0.317 0.000 0.933 256 K CB -0.682 31.649 32.500 -0.282 0.000 0.717 256 K HN 0.415 nan 8.250 nan 0.000 0.442 257 I N 0.708 120.970 120.570 -0.513 0.000 2.163 257 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 257 I C 2.461 178.289 176.117 -0.482 0.000 1.085 257 I CA 1.399 62.330 61.300 -0.615 0.000 1.347 257 I CB -0.213 37.148 38.000 -1.064 0.000 1.044 257 I HN 0.105 nan 8.210 nan 0.000 0.408 258 M N -0.393 118.919 119.600 -0.481 0.000 2.319 258 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 258 M C 2.050 178.165 176.300 -0.309 0.000 1.068 258 M CA 1.356 56.437 55.300 -0.366 0.000 1.118 258 M CB -0.197 32.174 32.600 -0.382 0.000 1.395 258 M HN 0.176 nan 8.290 nan 0.000 0.435 259 E N -0.024 120.007 120.200 -0.281 0.000 2.047 259 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 259 E C 2.070 178.573 176.600 -0.161 0.000 0.987 259 E CA 1.713 57.985 56.400 -0.214 0.000 0.799 259 E CB -0.028 29.561 29.700 -0.185 0.000 0.752 259 E HN 0.488 nan 8.360 nan 0.000 0.449 260 S N 0.728 116.339 115.700 -0.149 0.000 2.453 260 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 260 S C 1.596 176.169 174.600 -0.045 0.000 1.005 260 S CA 0.555 58.708 58.200 -0.079 0.000 0.949 260 S CB 0.050 63.221 63.200 -0.049 0.000 0.774 260 S HN 0.091 nan 8.310 nan 0.000 0.510 261 E N 1.083 121.232 120.200 -0.084 0.000 2.427 261 E HA 0.135 4.485 4.350 -0.000 0.000 0.196 261 E C 1.560 178.098 176.600 -0.104 0.000 1.028 261 E CA 0.667 57.034 56.400 -0.055 0.000 0.864 261 E CB -0.468 29.184 29.700 -0.079 0.000 0.813 261 E HN 0.760 nan 8.360 nan 0.000 0.514 262 G N 1.099 109.820 108.800 -0.132 0.000 2.159 262 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 262 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 262 G C 1.045 175.830 174.900 -0.191 0.000 0.977 262 G CA 0.550 45.576 45.100 -0.124 0.000 0.652 262 G HN 0.341 nan 8.290 nan 0.000 0.531 263 I N 0.770 121.157 120.570 -0.305 0.000 2.193 263 I HA 0.173 4.343 4.170 -0.000 0.000 0.240 263 I C 1.733 177.558 176.117 -0.488 0.000 1.084 263 I CA 1.477 62.528 61.300 -0.414 0.000 1.365 263 I CB -0.111 37.520 38.000 -0.617 0.000 1.064 263 I HN 0.494 nan 8.210 nan 0.000 0.410 264 I N -0.979 119.268 120.570 -0.538 0.000 2.693 264 I HA 0.806 4.976 4.170 -0.000 0.000 0.303 264 I C 0.178 176.059 176.117 -0.393 0.000 1.025 264 I CA -0.643 60.162 61.300 -0.825 0.000 1.086 264 I CB 1.549 39.102 38.000 -0.745 0.000 1.268 264 I HN 0.252 nan 8.210 nan 0.000 0.440 265 G N 0.000 108.690 108.800 -0.183 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 45.123 45.100 0.038 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925