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 3h12_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKITEVKAH ALSTPIPERM RVESGAGLKL NRQMILVEVR TDEGVTGVGS DATA SEQUENCE PSGPYDLAVL KRAIEDVIGP QLIGEDPANI NYLWHKVFHG EVSRNLGHRS DATA SEQUENCE VGIAAMSGVD IALWDLKGRA MNQPIYQLLG GKFHTRGVRA YASSIYWDLT DATA SEQUENCE PDQAADELAG WVEQGFTAAK LKVGRAPRKD AANLRAMRQR VGADVEILVD DATA SEQUENCE ANQSLGRHDA LAMLRILDEA GCYWFEEPLS IDDIEGHRIL RAQGTPVRIA DATA SEQUENCE TGENLYTRNA FNDYIRNDAI DVLQADASRA GGITEALAIS ASAASAHLAW DATA SEQUENCE NPHTFNDIIT VAANLHLVAA SPHPAMFEWD ITHNDLMTRL ASYDLKLENG DATA SEQUENCE LVQPPQGPGL GFEIDWDFVA AHAWKGEPAI GAGHGMKKEG HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 L N 1.569 122.781 121.223 -0.017 0.000 2.456 3 L HA 0.551 4.890 4.340 -0.001 0.000 0.257 3 L C 0.060 176.924 176.870 -0.009 0.000 1.162 3 L CA -0.449 54.383 54.840 -0.013 0.000 0.808 3 L CB 0.507 42.558 42.059 -0.013 0.000 1.136 3 L HN 0.460 nan 8.230 nan 0.000 0.466 4 K N 1.653 122.050 120.400 -0.005 0.000 2.397 4 K HA 0.517 4.837 4.320 -0.001 0.000 0.253 4 K C -0.973 175.628 176.600 0.002 0.000 0.932 4 K CA -0.626 55.661 56.287 0.000 0.000 0.795 4 K CB 2.291 34.791 32.500 0.000 0.000 1.159 4 K HN 0.386 nan 8.250 nan 0.000 0.424 5 I N 2.347 122.921 120.570 0.007 0.000 2.648 5 I HA -0.080 4.089 4.170 -0.001 0.000 0.284 5 I C 1.473 177.594 176.117 0.006 0.000 1.153 5 I CA 0.552 61.857 61.300 0.008 0.000 1.426 5 I CB 0.910 38.917 38.000 0.013 0.000 1.381 5 I HN 0.839 nan 8.210 nan 0.000 0.571 6 T N 0.952 115.509 114.554 0.005 0.000 2.978 6 T HA 0.304 4.653 4.350 -0.001 0.000 0.248 6 T C 0.369 175.070 174.700 0.001 0.000 1.018 6 T CA -0.171 61.930 62.100 0.002 0.000 1.026 6 T CB 0.325 69.193 68.868 -0.001 0.000 1.032 6 T HN 0.609 nan 8.240 nan 0.000 0.485 7 E N 0.324 120.527 120.200 0.004 0.000 2.372 7 E HA 0.600 4.949 4.350 -0.001 0.000 0.279 7 E C -1.994 174.611 176.600 0.009 0.000 0.946 7 E CA -0.945 55.456 56.400 0.003 0.000 0.769 7 E CB 3.145 32.845 29.700 0.000 0.000 1.230 7 E HN -0.030 nan 8.360 nan 0.000 0.442 8 V N 2.551 122.467 119.914 0.003 0.000 2.409 8 V HA 0.338 4.457 4.120 -0.001 0.000 0.290 8 V C -0.566 175.523 176.094 -0.007 0.000 1.017 8 V CA -0.720 61.585 62.300 0.009 0.000 0.841 8 V CB 1.248 33.072 31.823 0.003 0.000 1.003 8 V HN 0.518 nan 8.190 nan 0.000 0.426 9 K N 3.023 123.421 120.400 -0.003 0.000 2.203 9 K HA 0.886 5.205 4.320 -0.001 0.000 0.251 9 K C -0.464 176.090 176.600 -0.076 0.000 0.944 9 K CA -0.618 55.624 56.287 -0.075 0.000 0.829 9 K CB 2.578 35.002 32.500 -0.128 0.000 1.125 9 K HN 0.712 nan 8.250 nan 0.000 0.430 10 A N 2.701 125.441 122.820 -0.134 0.000 2.363 10 A HA 0.344 4.663 4.320 -0.001 0.000 0.296 10 A C -1.431 176.108 177.584 -0.074 0.000 1.237 10 A CA -0.742 51.266 52.037 -0.049 0.000 0.773 10 A CB -0.045 18.945 19.000 -0.017 0.000 1.153 10 A HN 0.796 nan 8.150 nan 0.000 0.473 11 H N 1.722 120.860 119.070 0.114 0.000 2.782 11 H HA 0.476 5.032 4.556 -0.001 0.000 0.285 11 H C 0.670 176.056 175.328 0.097 0.000 1.093 11 H CA 0.638 56.764 56.048 0.130 0.000 1.410 11 H CB 1.311 31.178 29.762 0.175 0.000 1.439 11 H HN 0.769 nan 8.280 nan 0.000 0.469 12 A N 5.323 128.263 122.820 0.200 0.000 2.354 12 A HA 0.418 4.738 4.320 -0.001 0.000 0.281 12 A C -0.390 177.308 177.584 0.189 0.000 1.174 12 A CA -0.468 51.643 52.037 0.123 0.000 0.828 12 A CB -0.068 19.021 19.000 0.149 0.000 1.099 12 A HN 0.683 nan 8.150 nan 0.000 0.516 13 L N 2.077 123.368 121.223 0.114 0.000 2.362 13 L HA 0.702 5.041 4.340 -0.001 0.000 0.271 13 L C 0.203 177.152 176.870 0.132 0.000 1.002 13 L CA -0.480 54.445 54.840 0.142 0.000 0.818 13 L CB 2.185 44.312 42.059 0.113 0.000 1.298 13 L HN 0.639 nan 8.230 nan 0.000 0.420 14 S N 0.765 116.584 115.700 0.198 0.000 2.548 14 S HA 0.828 5.298 4.470 -0.001 0.000 0.286 14 S C -0.766 173.953 174.600 0.198 0.000 1.098 14 S CA -0.384 57.935 58.200 0.198 0.000 0.930 14 S CB 1.894 65.284 63.200 0.317 0.000 1.070 14 S HN 0.725 nan 8.310 nan 0.000 0.480 15 T N 2.093 116.747 114.554 0.167 0.000 2.912 15 T HA 0.754 5.103 4.350 -0.001 0.000 0.299 15 T C -3.228 171.572 174.700 0.166 0.000 1.052 15 T CA -1.907 60.304 62.100 0.185 0.000 0.996 15 T CB 1.602 70.550 68.868 0.133 0.000 1.070 15 T HN 0.372 nan 8.240 nan 0.000 0.465 16 P HA 0.592 nan 4.420 nan 0.000 0.276 16 P C -0.769 176.632 177.300 0.169 0.000 1.252 16 P CA -0.782 62.406 63.100 0.145 0.000 0.802 16 P CB 0.700 32.472 31.700 0.120 0.000 1.035 17 I N 1.144 121.771 120.570 0.096 0.000 2.439 17 I HA 0.279 4.448 4.170 -0.001 0.000 0.283 17 I C -2.379 173.701 176.117 -0.062 0.000 1.023 17 I CA -2.723 58.603 61.300 0.043 0.000 1.100 17 I CB 1.781 39.820 38.000 0.065 0.000 1.238 17 I HN 0.068 nan 8.210 nan 0.000 0.445 18 P HA -0.072 nan 4.420 nan 0.000 0.263 18 P C 0.793 178.045 177.300 -0.081 0.000 1.175 18 P CA 0.262 63.286 63.100 -0.127 0.000 0.761 18 P CB 0.755 32.342 31.700 -0.189 0.000 0.794 19 E N 3.686 123.861 120.200 -0.042 0.000 2.108 19 E HA -0.307 4.042 4.350 -0.001 0.000 0.203 19 E C 1.525 178.111 176.600 -0.023 0.000 1.022 19 E CA 1.708 58.094 56.400 -0.023 0.000 0.823 19 E CB -0.119 29.575 29.700 -0.010 0.000 0.744 19 E HN 0.295 nan 8.360 nan 0.000 0.456 20 R N -0.814 119.669 120.500 -0.027 0.000 2.189 20 R HA 0.011 4.350 4.340 -0.001 0.000 0.223 20 R C 1.955 178.243 176.300 -0.020 0.000 1.092 20 R CA 1.297 57.387 56.100 -0.016 0.000 0.989 20 R CB -0.084 30.208 30.300 -0.013 0.000 0.876 20 R HN 0.344 nan 8.270 nan 0.000 0.457 21 M N -0.167 119.403 119.600 -0.050 0.000 2.495 21 M HA 0.048 4.527 4.480 -0.001 0.000 0.237 21 M C -0.052 176.226 176.300 -0.037 0.000 1.131 21 M CA 0.336 55.612 55.300 -0.041 0.000 1.032 21 M CB 0.525 33.068 32.600 -0.095 0.000 1.513 21 M HN -0.154 nan 8.290 nan 0.000 0.488 22 R N 1.098 121.574 120.500 -0.042 0.000 2.347 22 R HA 0.274 4.613 4.340 -0.001 0.000 0.304 22 R C -0.423 175.824 176.300 -0.087 0.000 1.072 22 R CA -0.250 55.817 56.100 -0.056 0.000 0.980 22 R CB 0.568 30.851 30.300 -0.028 0.000 0.986 22 R HN 0.065 nan 8.270 nan 0.000 0.448 23 V N -0.474 119.318 119.914 -0.204 0.000 2.975 23 V HA 0.571 4.690 4.120 -0.001 0.000 0.318 23 V C -0.221 175.717 176.094 -0.259 0.000 1.077 23 V CA -0.862 61.254 62.300 -0.306 0.000 1.000 23 V CB 1.919 33.214 31.823 -0.880 0.000 1.066 23 V HN 0.785 nan 8.190 nan 0.000 0.452 24 E N 0.864 121.000 120.200 -0.107 0.000 2.293 24 E HA 0.710 5.060 4.350 -0.001 0.000 0.270 24 E C -0.646 175.755 176.600 -0.332 0.000 0.879 24 E CA -0.334 56.007 56.400 -0.098 0.000 0.756 24 E CB 2.355 32.108 29.700 0.087 0.000 1.208 24 E HN 1.162 nan 8.360 nan 0.000 0.428 25 S N 1.404 116.728 115.700 -0.627 0.000 2.911 25 S HA 0.526 4.995 4.470 -0.001 0.000 0.319 25 S C 1.062 174.879 174.600 -1.305 0.000 1.154 25 S CA -0.283 57.119 58.200 -1.330 0.000 0.857 25 S CB 0.816 63.703 63.200 -0.522 0.000 1.279 25 S HN 0.565 nan 8.310 nan 0.000 0.593 26 G N 0.018 108.359 108.800 -0.764 0.000 2.509 26 G HA2 0.229 4.188 3.960 -0.001 0.000 0.218 26 G HA3 0.229 4.188 3.960 -0.001 0.000 0.218 26 G C 1.227 176.162 174.900 0.058 0.000 1.124 26 G CA 0.655 45.732 45.100 -0.038 0.000 0.776 26 G HN 1.105 nan 8.290 nan 0.000 0.547 27 A N -0.543 122.222 122.820 -0.092 0.000 2.119 27 A HA 0.541 4.861 4.320 -0.001 0.000 0.216 27 A C 1.428 178.953 177.584 -0.098 0.000 1.152 27 A CA 1.507 53.496 52.037 -0.079 0.000 0.708 27 A CB -0.282 18.654 19.000 -0.108 0.000 0.805 27 A HN 1.658 nan 8.150 nan 0.000 0.460 28 G N -1.988 106.751 108.800 -0.102 0.000 2.353 28 G HA2 0.264 4.223 3.960 -0.001 0.000 0.615 28 G HA3 0.264 4.223 3.960 -0.001 0.000 0.615 28 G C -0.977 173.875 174.900 -0.080 0.000 1.280 28 G CA -0.375 44.648 45.100 -0.128 0.000 1.000 28 G HN 1.031 nan 8.290 nan 0.000 0.516 29 L N 0.719 121.916 121.223 -0.043 0.000 2.290 29 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 29 L C 0.748 177.594 176.870 -0.041 0.000 1.078 29 L CA -0.560 54.264 54.840 -0.027 0.000 0.815 29 L CB 0.513 42.583 42.059 0.017 0.000 1.162 29 L HN 0.524 nan 8.230 nan 0.000 0.435 30 K N 5.756 126.118 120.400 -0.064 0.000 2.350 30 K HA 0.196 4.515 4.320 -0.001 0.000 0.279 30 K C 0.214 176.807 176.600 -0.011 0.000 1.027 30 K CA -0.031 56.232 56.287 -0.040 0.000 0.969 30 K CB 1.029 33.498 32.500 -0.051 0.000 0.954 30 K HN 0.706 nan 8.250 nan 0.000 0.474 31 L N 1.147 122.377 121.223 0.012 0.000 2.586 31 L HA 0.157 4.496 4.340 -0.001 0.000 0.204 31 L C 0.294 177.194 176.870 0.051 0.000 1.053 31 L CA 0.072 54.928 54.840 0.028 0.000 0.856 31 L CB 0.238 42.318 42.059 0.034 0.000 1.192 31 L HN 0.555 nan 8.230 nan 0.000 0.484 32 N N 0.481 119.218 118.700 0.062 0.000 2.287 32 N HA 0.308 5.048 4.740 -0.001 0.000 0.289 32 N C -1.196 174.355 175.510 0.067 0.000 1.066 32 N CA -0.674 52.427 53.050 0.084 0.000 0.841 32 N CB 2.419 40.973 38.487 0.112 0.000 1.599 32 N HN -0.101 nan 8.380 nan 0.000 0.476 33 R N 1.861 122.401 120.500 0.067 0.000 2.216 33 R HA 0.326 4.665 4.340 -0.001 0.000 0.332 33 R C 0.104 176.423 176.300 0.031 0.000 1.056 33 R CA -0.143 55.975 56.100 0.029 0.000 0.901 33 R CB 0.562 30.854 30.300 -0.013 0.000 1.039 33 R HN 0.575 nan 8.270 nan 0.000 0.456 34 Q N 2.506 122.311 119.800 0.008 0.000 2.445 34 Q HA 0.735 5.075 4.340 -0.001 0.000 0.281 34 Q C -0.025 175.964 176.000 -0.018 0.000 1.101 34 Q CA -0.886 54.913 55.803 -0.008 0.000 0.833 34 Q CB 2.882 31.583 28.738 -0.063 0.000 1.416 34 Q HN 0.571 nan 8.270 nan 0.000 0.451 35 M N -1.344 118.245 119.600 -0.018 0.000 2.732 35 M HA 0.541 5.020 4.480 -0.001 0.000 0.272 35 M C -1.818 174.483 176.300 0.001 0.000 1.203 35 M CA -1.020 54.283 55.300 0.004 0.000 0.841 35 M CB 1.466 34.080 32.600 0.024 0.000 1.685 35 M HN 0.353 nan 8.290 nan 0.000 0.492 36 I N 2.836 123.423 120.570 0.029 0.000 2.336 36 I HA 0.381 4.550 4.170 -0.001 0.000 0.292 36 I C -0.972 175.206 176.117 0.101 0.000 0.991 36 I CA -0.611 60.723 61.300 0.056 0.000 1.227 36 I CB 1.519 39.541 38.000 0.038 0.000 1.366 36 I HN 0.685 nan 8.210 nan 0.000 0.466 37 L N 8.895 130.211 121.223 0.155 0.000 2.261 37 L HA 0.363 4.703 4.340 -0.001 0.000 0.289 37 L C -0.254 176.778 176.870 0.271 0.000 1.059 37 L CA -0.080 54.868 54.840 0.179 0.000 0.816 37 L CB 1.005 43.149 42.059 0.143 0.000 1.191 37 L HN 0.265 nan 8.230 nan 0.000 0.431 38 V N 4.898 124.931 119.914 0.199 0.000 2.649 38 V HA 0.351 4.471 4.120 -0.001 0.000 0.292 38 V C 0.160 176.404 176.094 0.250 0.000 1.055 38 V CA -0.548 61.863 62.300 0.186 0.000 1.023 38 V CB 1.380 33.279 31.823 0.126 0.000 0.992 38 V HN 0.796 nan 8.190 nan 0.000 0.480 39 E N 2.993 123.342 120.200 0.248 0.000 2.244 39 E HA 0.487 4.836 4.350 -0.001 0.000 0.260 39 E C -1.762 174.926 176.600 0.147 0.000 0.884 39 E CA -0.463 56.096 56.400 0.266 0.000 0.777 39 E CB 2.027 31.980 29.700 0.422 0.000 1.197 39 E HN 0.477 nan 8.360 nan 0.000 0.416 40 V N 5.356 125.341 119.914 0.119 0.000 2.370 40 V HA 0.432 4.551 4.120 -0.001 0.000 0.279 40 V C 0.213 176.342 176.094 0.059 0.000 1.029 40 V CA -0.444 61.898 62.300 0.071 0.000 0.870 40 V CB 1.210 33.068 31.823 0.057 0.000 0.984 40 V HN 0.625 nan 8.190 nan 0.000 0.451 41 R N 2.517 123.040 120.500 0.039 0.000 2.720 41 R HA 0.799 5.138 4.340 -0.001 0.000 0.272 41 R C -0.102 176.206 176.300 0.013 0.000 0.991 41 R CA -0.554 55.559 56.100 0.023 0.000 1.010 41 R CB 2.154 32.461 30.300 0.011 0.000 1.141 41 R HN 0.830 nan 8.270 nan 0.000 0.494 42 T N -3.145 111.413 114.554 0.006 0.000 2.887 42 T HA 0.119 4.468 4.350 -0.001 0.000 0.292 42 T C 0.624 175.322 174.700 -0.003 0.000 1.087 42 T CA -0.856 61.245 62.100 0.002 0.000 1.009 42 T CB 1.417 70.285 68.868 0.000 0.000 1.203 42 T HN 0.632 nan 8.240 nan 0.000 0.518 43 D N 0.136 120.534 120.400 -0.003 0.000 2.178 43 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 43 D C 1.065 177.362 176.300 -0.006 0.000 0.980 43 D CA 1.181 55.178 54.000 -0.005 0.000 0.842 43 D CB -0.293 40.504 40.800 -0.005 0.000 0.948 43 D HN 0.818 nan 8.370 nan 0.000 0.472 44 E N -0.575 119.621 120.200 -0.006 0.000 2.465 44 E HA 0.300 4.649 4.350 -0.001 0.000 0.191 44 E C 0.916 177.512 176.600 -0.006 0.000 1.053 44 E CA 0.237 56.633 56.400 -0.006 0.000 0.869 44 E CB 0.248 29.944 29.700 -0.006 0.000 0.977 44 E HN 0.469 nan 8.360 nan 0.000 0.483 45 G N 1.174 109.969 108.800 -0.007 0.000 2.143 45 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.249 45 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.249 45 G C 0.310 175.209 174.900 -0.003 0.000 0.981 45 G CA 0.072 45.166 45.100 -0.009 0.000 0.665 45 G HN 0.170 nan 8.290 nan 0.000 0.528 46 V N 1.693 121.608 119.914 0.002 0.000 2.432 46 V HA 0.562 4.682 4.120 -0.001 0.000 0.271 46 V C 0.670 176.775 176.094 0.018 0.000 1.046 46 V CA 0.402 62.708 62.300 0.008 0.000 0.945 46 V CB 1.259 33.084 31.823 0.003 0.000 0.992 46 V HN 0.312 nan 8.190 nan 0.000 0.471 47 T N 3.949 118.524 114.554 0.035 0.000 2.829 47 T HA 0.669 5.019 4.350 -0.001 0.000 0.280 47 T C 0.364 175.111 174.700 0.078 0.000 0.999 47 T CA -0.347 61.788 62.100 0.059 0.000 0.983 47 T CB 1.760 70.671 68.868 0.073 0.000 0.968 47 T HN 0.898 nan 8.240 nan 0.000 0.446 48 G N 0.934 109.784 108.800 0.084 0.000 2.432 48 G HA2 0.693 4.653 3.960 -0.001 0.000 0.331 48 G HA3 0.693 4.653 3.960 -0.001 0.000 0.331 48 G C -0.512 174.470 174.900 0.137 0.000 1.170 48 G CA -0.748 44.407 45.100 0.091 0.000 0.943 48 G HN 0.833 nan 8.290 nan 0.000 0.483 49 V N -0.851 119.144 119.914 0.135 0.000 2.960 49 V HA 1.070 5.190 4.120 -0.001 0.000 0.315 49 V C 0.295 176.467 176.094 0.130 0.000 1.087 49 V CA -0.160 62.240 62.300 0.166 0.000 0.982 49 V CB 1.490 33.428 31.823 0.192 0.000 1.039 49 V HN 1.476 nan 8.190 nan 0.000 0.437 50 G N 0.295 109.179 108.800 0.140 0.000 2.606 50 G HA2 0.683 4.643 3.960 -0.001 0.000 0.300 50 G HA3 0.683 4.643 3.960 -0.001 0.000 0.300 50 G C -1.350 173.625 174.900 0.126 0.000 1.360 50 G CA -0.073 45.105 45.100 0.130 0.000 0.783 50 G HN 1.472 nan 8.290 nan 0.000 0.484 51 S N -0.194 115.579 115.700 0.121 0.000 2.572 51 S HA 0.706 5.175 4.470 -0.001 0.000 0.274 51 S C -2.680 171.993 174.600 0.121 0.000 1.150 51 S CA -1.099 57.168 58.200 0.111 0.000 0.944 51 S CB 2.710 65.969 63.200 0.098 0.000 1.071 51 S HN 0.407 nan 8.310 nan 0.000 0.479 52 P HA 0.236 nan 4.420 nan 0.000 0.249 52 P C 0.372 177.817 177.300 0.242 0.000 1.583 52 P CA 0.186 63.369 63.100 0.139 0.000 0.988 52 P CB -0.215 31.523 31.700 0.062 0.000 1.530 53 S N -1.244 114.583 115.700 0.213 0.000 3.307 53 S HA 0.011 4.481 4.470 -0.001 0.000 0.634 53 S C 0.316 175.073 174.600 0.262 0.000 2.711 53 S CA 0.841 59.182 58.200 0.234 0.000 2.940 53 S CB -1.361 62.019 63.200 0.300 0.000 0.331 53 S HN 0.741 nan 8.310 nan 0.000 1.766 54 G N 0.141 108.999 108.800 0.097 0.000 2.313 54 G HA2 0.495 4.455 3.960 -0.001 0.000 0.296 54 G HA3 0.495 4.455 3.960 -0.001 0.000 0.296 54 G C -3.606 171.143 174.900 -0.251 0.000 1.356 54 G CA -0.067 44.939 45.100 -0.158 0.000 0.833 54 G HN 0.794 nan 8.290 nan 0.000 0.552 55 P HA 0.594 nan 4.420 nan 0.000 0.280 55 P C -1.660 175.377 177.300 -0.439 0.000 1.244 55 P CA 0.016 62.972 63.100 -0.240 0.000 0.784 55 P CB 0.764 32.388 31.700 -0.125 0.000 0.913 56 Y N -0.809 119.478 120.300 -0.023 0.000 2.609 56 Y HA 0.229 4.778 4.550 -0.001 0.000 0.336 56 Y C 0.091 175.942 175.900 -0.082 0.000 1.129 56 Y CA -0.987 57.095 58.100 -0.030 0.000 1.040 56 Y CB 1.064 39.510 38.460 -0.022 0.000 1.310 56 Y HN 0.299 nan 8.280 nan 0.000 0.460 57 D N 1.019 121.484 120.400 0.108 0.000 2.425 57 D HA 0.170 4.809 4.640 -0.001 0.000 0.247 57 D C 0.664 176.884 176.300 -0.132 0.000 1.147 57 D CA 0.313 54.307 54.000 -0.010 0.000 0.879 57 D CB 0.868 41.691 40.800 0.038 0.000 1.179 57 D HN 0.568 nan 8.370 nan 0.000 0.456 58 L N 3.473 124.442 121.223 -0.424 0.000 2.156 58 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 58 L C 2.311 178.969 176.870 -0.352 0.000 1.095 58 L CA 0.947 55.442 54.840 -0.575 0.000 0.770 58 L CB -0.457 40.835 42.059 -1.277 0.000 0.914 58 L HN 0.571 nan 8.230 nan 0.000 0.439 59 A N -0.206 122.504 122.820 -0.183 0.000 1.898 59 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 59 A C 2.337 179.937 177.584 0.027 0.000 1.181 59 A CA 1.392 53.485 52.037 0.092 0.000 0.620 59 A CB -0.676 18.498 19.000 0.291 0.000 0.819 59 A HN 0.167 nan 8.150 nan 0.000 0.442 60 V N 0.065 119.980 119.914 0.001 0.000 2.343 60 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 60 V C 2.560 178.623 176.094 -0.052 0.000 1.051 60 V CA 1.958 64.246 62.300 -0.019 0.000 1.036 60 V CB -0.703 31.108 31.823 -0.020 0.000 0.654 60 V HN 0.565 nan 8.190 nan 0.000 0.451 61 L N -0.284 120.897 121.223 -0.070 0.000 2.056 61 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 61 L C 2.588 179.424 176.870 -0.057 0.000 1.078 61 L CA 1.881 56.671 54.840 -0.082 0.000 0.749 61 L CB -0.552 41.463 42.059 -0.072 0.000 0.901 61 L HN 0.299 nan 8.230 nan 0.000 0.433 62 K N 0.220 120.595 120.400 -0.042 0.000 2.057 62 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 62 K C 2.347 178.938 176.600 -0.016 0.000 1.049 62 K CA 1.409 57.685 56.287 -0.017 0.000 0.931 62 K CB 0.064 32.573 32.500 0.015 0.000 0.714 62 K HN -0.010 nan 8.250 nan 0.000 0.440 63 R N 0.742 121.235 120.500 -0.012 0.000 2.066 63 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 63 R C 1.971 178.249 176.300 -0.036 0.000 1.131 63 R CA 1.773 57.864 56.100 -0.015 0.000 0.955 63 R CB -0.806 29.489 30.300 -0.007 0.000 0.851 63 R HN 0.263 nan 8.270 nan 0.000 0.432 64 A N 0.646 123.434 122.820 -0.053 0.000 1.883 64 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 64 A C 2.314 179.858 177.584 -0.068 0.000 1.186 64 A CA 1.865 53.858 52.037 -0.073 0.000 0.624 64 A CB -0.687 18.253 19.000 -0.101 0.000 0.822 64 A HN 0.391 nan 8.150 nan 0.000 0.444 65 I N -0.732 119.805 120.570 -0.056 0.000 2.163 65 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 65 I C 2.534 178.629 176.117 -0.037 0.000 1.081 65 I CA 1.736 63.010 61.300 -0.044 0.000 1.353 65 I CB -0.407 37.577 38.000 -0.027 0.000 1.054 65 I HN 0.409 nan 8.210 nan 0.000 0.407 66 E N 0.182 120.363 120.200 -0.032 0.000 2.158 66 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 66 E C 1.022 177.605 176.600 -0.028 0.000 0.982 66 E CA 0.917 57.300 56.400 -0.028 0.000 0.823 66 E CB 0.139 29.823 29.700 -0.026 0.000 0.766 66 E HN 0.495 nan 8.360 nan 0.000 0.468 67 D N -0.683 119.698 120.400 -0.032 0.000 2.479 67 D HA 0.051 4.690 4.640 -0.001 0.000 0.221 67 D C 1.533 177.809 176.300 -0.040 0.000 1.104 67 D CA 0.272 54.254 54.000 -0.030 0.000 0.849 67 D CB 1.207 41.993 40.800 -0.024 0.000 1.072 67 D HN -0.002 nan 8.370 nan 0.000 0.502 68 V N 0.581 120.464 119.914 -0.052 0.000 2.721 68 V HA 0.087 4.207 4.120 -0.001 0.000 0.236 68 V C 2.309 178.358 176.094 -0.074 0.000 1.116 68 V CA 0.237 62.497 62.300 -0.066 0.000 1.148 68 V CB 0.376 32.151 31.823 -0.080 0.000 0.886 68 V HN -0.012 nan 8.190 nan 0.000 0.490 69 I N 1.096 121.619 120.570 -0.079 0.000 2.193 69 I HA -0.060 4.110 4.170 -0.001 0.000 0.240 69 I C 2.632 178.713 176.117 -0.060 0.000 1.084 69 I CA 1.718 62.967 61.300 -0.085 0.000 1.365 69 I CB -0.879 37.066 38.000 -0.092 0.000 1.064 69 I HN 0.416 nan 8.210 nan 0.000 0.410 70 G N 1.822 110.596 108.800 -0.044 0.000 2.469 70 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.219 70 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.219 70 G C -0.708 174.177 174.900 -0.024 0.000 1.150 70 G CA 0.779 45.862 45.100 -0.028 0.000 0.763 70 G HN 0.312 nan 8.290 nan 0.000 0.561 71 P HA -0.039 nan 4.420 nan 0.000 0.222 71 P C 1.784 179.073 177.300 -0.017 0.000 1.147 71 P CA 0.796 63.884 63.100 -0.020 0.000 0.790 71 P CB 0.136 31.822 31.700 -0.023 0.000 0.780 72 Q N -1.515 118.267 119.800 -0.029 0.000 2.435 72 Q HA 0.043 4.382 4.340 -0.001 0.000 0.207 72 Q C 1.526 177.520 176.000 -0.011 0.000 0.956 72 Q CA 0.827 56.614 55.803 -0.027 0.000 0.917 72 Q CB -0.307 28.395 28.738 -0.060 0.000 0.997 72 Q HN 0.309 nan 8.270 nan 0.000 0.497 73 L N -0.380 120.838 121.223 -0.008 0.000 2.470 73 L HA 0.111 4.450 4.340 -0.001 0.000 0.219 73 L C 0.522 177.402 176.870 0.018 0.000 1.071 73 L CA 0.227 55.072 54.840 0.008 0.000 0.850 73 L CB 0.145 42.204 42.059 -0.001 0.000 1.040 73 L HN 0.048 nan 8.230 nan 0.000 0.475 74 I N 0.884 121.459 120.570 0.010 0.000 2.683 74 I HA 0.172 4.341 4.170 -0.001 0.000 0.286 74 I C 1.635 177.762 176.117 0.017 0.000 1.175 74 I CA 1.081 62.387 61.300 0.010 0.000 1.429 74 I CB -0.551 37.451 38.000 0.004 0.000 1.371 74 I HN 0.493 nan 8.210 nan 0.000 0.569 75 G N 4.974 113.783 108.800 0.015 0.000 2.225 75 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.254 75 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.254 75 G C 0.362 175.277 174.900 0.025 0.000 0.988 75 G CA -0.251 44.859 45.100 0.017 0.000 0.625 75 G HN 0.575 nan 8.290 nan 0.000 0.527 76 E N 0.908 121.131 120.200 0.038 0.000 2.318 76 E HA 0.355 4.705 4.350 -0.001 0.000 0.265 76 E C -0.456 176.165 176.600 0.034 0.000 1.069 76 E CA -0.587 55.846 56.400 0.055 0.000 0.893 76 E CB 0.960 30.720 29.700 0.099 0.000 1.076 76 E HN 0.239 nan 8.360 nan 0.000 0.414 77 D N 2.518 122.935 120.400 0.028 0.000 2.358 77 D HA 0.034 4.673 4.640 -0.001 0.000 0.258 77 D C -1.548 174.759 176.300 0.011 0.000 1.223 77 D CA -1.879 52.124 54.000 0.006 0.000 0.886 77 D CB 0.910 41.701 40.800 -0.014 0.000 1.120 77 D HN 0.024 nan 8.370 nan 0.000 0.482 78 P HA -0.079 nan 4.420 nan 0.000 0.226 78 P C 0.931 178.194 177.300 -0.061 0.000 1.153 78 P CA 0.483 63.570 63.100 -0.021 0.000 0.777 78 P CB 0.176 31.860 31.700 -0.027 0.000 0.794 79 A N 0.402 123.184 122.820 -0.063 0.000 2.070 79 A HA -0.112 4.208 4.320 -0.001 0.000 0.220 79 A C 1.372 178.891 177.584 -0.108 0.000 1.159 79 A CA 0.990 52.966 52.037 -0.102 0.000 0.656 79 A CB -1.002 17.952 19.000 -0.077 0.000 0.800 79 A HN 0.162 nan 8.150 nan 0.000 0.453 80 N N 0.816 119.494 118.700 -0.037 0.000 3.298 80 N HA 0.264 5.004 4.740 -0.001 0.000 0.292 80 N C 0.712 176.258 175.510 0.060 0.000 1.271 80 N CA -0.002 53.061 53.050 0.022 0.000 1.184 80 N CB 0.327 38.865 38.487 0.085 0.000 1.452 80 N HN 0.497 nan 8.380 nan 0.000 0.534 81 I N -0.123 120.398 120.570 -0.082 0.000 2.226 81 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 81 I C 1.782 177.961 176.117 0.103 0.000 1.100 81 I CA 0.844 62.096 61.300 -0.081 0.000 1.374 81 I CB -0.063 37.695 38.000 -0.403 0.000 1.057 81 I HN 0.264 nan 8.210 nan 0.000 0.413 82 N N 0.651 119.420 118.700 0.116 0.000 2.084 82 N HA -0.251 4.488 4.740 -0.001 0.000 0.190 82 N C 1.932 177.668 175.510 0.377 0.000 1.030 82 N CA 1.609 54.803 53.050 0.239 0.000 0.849 82 N CB -0.598 37.983 38.487 0.157 0.000 1.012 82 N HN 0.386 nan 8.380 nan 0.000 0.423 83 Y N 2.060 122.460 120.300 0.166 0.000 2.128 83 Y HA -0.108 4.441 4.550 -0.001 0.000 0.284 83 Y C 2.283 178.315 175.900 0.220 0.000 1.154 83 Y CA 1.356 59.565 58.100 0.181 0.000 1.149 83 Y CB -0.565 37.949 38.460 0.089 0.000 0.976 83 Y HN -0.031 nan 8.280 nan 0.000 0.505 84 L N -1.485 119.786 121.223 0.080 0.000 2.131 84 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 84 L C 2.314 179.172 176.870 -0.020 0.000 1.092 84 L CA 1.565 56.357 54.840 -0.080 0.000 0.759 84 L CB -0.779 41.299 42.059 0.033 0.000 0.903 84 L HN 0.458 nan 8.230 nan 0.000 0.435 85 W N 0.386 121.656 121.300 -0.050 0.000 2.354 85 W HA -0.198 4.461 4.660 -0.000 0.000 0.315 85 W C 2.801 179.212 176.519 -0.180 0.000 1.206 85 W CA 1.634 58.915 57.345 -0.106 0.000 1.290 85 W CB -0.100 29.287 29.460 -0.122 0.000 1.152 85 W HN 0.134 nan 8.180 nan 0.000 0.489 86 H N -0.142 119.175 119.070 0.412 0.000 2.428 86 H HA -0.105 4.450 4.556 -0.001 0.000 0.296 86 H C 2.084 177.513 175.328 0.168 0.000 1.062 86 H CA 1.676 57.958 56.048 0.390 0.000 1.350 86 H CB -0.367 29.646 29.762 0.418 0.000 1.403 86 H HN 0.258 nan 8.280 nan 0.000 0.533 87 K N 1.185 121.561 120.400 -0.041 0.000 2.057 87 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 87 K C 2.077 178.615 176.600 -0.103 0.000 1.049 87 K CA 1.105 57.290 56.287 -0.169 0.000 0.931 87 K CB 0.097 32.274 32.500 -0.538 0.000 0.714 87 K HN -0.008 nan 8.250 nan 0.000 0.440 88 V N 0.939 120.753 119.914 -0.167 0.000 2.379 88 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 88 V C 2.002 177.953 176.094 -0.238 0.000 1.044 88 V CA 1.626 63.804 62.300 -0.204 0.000 1.036 88 V CB -0.532 31.135 31.823 -0.259 0.000 0.664 88 V HN 0.327 nan 8.190 nan 0.000 0.453 89 F N 0.584 120.227 119.950 -0.512 0.000 2.075 89 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 89 F C 2.603 178.180 175.800 -0.371 0.000 1.113 89 F CA 2.099 59.742 58.000 -0.595 0.000 1.218 89 F CB -0.356 38.082 39.000 -0.937 0.000 0.984 89 F HN 0.250 nan 8.300 nan 0.000 0.472 90 H N -0.874 118.215 119.070 0.033 0.000 2.436 90 H HA 0.094 4.649 4.556 -0.001 0.000 0.294 90 H C 2.438 177.709 175.328 -0.096 0.000 1.048 90 H CA 1.121 57.158 56.048 -0.018 0.000 1.353 90 H CB -0.852 28.994 29.762 0.140 0.000 1.414 90 H HN 0.455 nan 8.280 nan 0.000 0.536 91 G N 0.029 108.842 108.800 0.021 0.000 2.430 91 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.216 91 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.216 91 G C 1.502 176.351 174.900 -0.085 0.000 1.146 91 G CA 0.409 45.493 45.100 -0.026 0.000 0.793 91 G HN 0.279 nan 8.290 nan 0.000 0.537 92 E N -1.078 119.033 120.200 -0.148 0.000 3.155 92 E HA 0.107 4.456 4.350 -0.001 0.000 0.208 92 E C 2.556 179.013 176.600 -0.238 0.000 1.060 92 E CA 0.070 56.371 56.400 -0.165 0.000 1.522 92 E CB 0.068 29.682 29.700 -0.143 0.000 1.433 92 E HN 0.150 nan 8.360 nan 0.000 0.709 93 V N 1.495 121.218 119.914 -0.319 0.000 2.407 93 V HA -0.143 3.976 4.120 -0.001 0.000 0.245 93 V C 2.479 178.329 176.094 -0.407 0.000 1.041 93 V CA 1.993 64.099 62.300 -0.323 0.000 1.040 93 V CB -0.253 31.382 31.823 -0.314 0.000 0.671 93 V HN 0.199 nan 8.190 nan 0.000 0.455 94 S N 0.032 115.300 115.700 -0.722 0.000 2.359 94 S HA -0.269 4.201 4.470 -0.001 0.000 0.222 94 S C 2.205 176.594 174.600 -0.351 0.000 1.038 94 S CA 2.090 59.862 58.200 -0.713 0.000 1.051 94 S CB -0.205 62.207 63.200 -1.313 0.000 0.944 94 S HN 0.560 nan 8.310 nan 0.000 0.433 95 R N 0.502 120.819 120.500 -0.305 0.000 2.066 95 R HA 0.085 4.425 4.340 -0.001 0.000 0.232 95 R C 1.637 177.846 176.300 -0.151 0.000 1.131 95 R CA 1.576 57.564 56.100 -0.187 0.000 0.955 95 R CB -0.347 29.866 30.300 -0.145 0.000 0.851 95 R HN 0.406 nan 8.270 nan 0.000 0.432 96 N N -0.202 118.401 118.700 -0.161 0.000 2.299 96 N HA 0.087 4.826 4.740 -0.001 0.000 0.187 96 N C 1.062 176.499 175.510 -0.121 0.000 1.099 96 N CA 0.594 53.572 53.050 -0.121 0.000 0.867 96 N CB 0.685 39.105 38.487 -0.111 0.000 0.974 96 N HN 0.180 nan 8.380 nan 0.000 0.477 97 L N -1.211 119.923 121.223 -0.149 0.000 2.920 97 L HA 0.378 4.718 4.340 -0.001 0.000 0.257 97 L C 0.251 177.042 176.870 -0.132 0.000 1.150 97 L CA -0.189 54.568 54.840 -0.138 0.000 0.959 97 L CB 0.605 42.567 42.059 -0.161 0.000 1.321 97 L HN 0.048 nan 8.230 nan 0.000 0.555 98 G N 0.451 109.178 108.800 -0.121 0.000 2.784 98 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.686 98 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.686 98 G C 0.307 175.195 174.900 -0.019 0.000 1.156 98 G CA -0.124 44.948 45.100 -0.047 0.000 0.757 98 G HN 0.372 nan 8.290 nan 0.000 0.642 99 H N 0.992 119.991 119.070 -0.120 0.000 2.524 99 H HA 0.076 4.631 4.556 -0.001 0.000 0.282 99 H C 0.851 176.186 175.328 0.013 0.000 1.016 99 H CA 1.328 57.350 56.048 -0.044 0.000 1.270 99 H CB 0.329 30.109 29.762 0.030 0.000 1.394 99 H HN 0.454 nan 8.280 nan 0.000 0.568 100 R N 1.760 122.074 120.500 -0.311 0.000 2.585 100 R HA 0.332 4.671 4.340 -0.001 0.000 0.278 100 R C -0.654 175.250 176.300 -0.660 0.000 1.663 100 R CA -0.063 55.799 56.100 -0.397 0.000 1.592 100 R CB 0.793 30.909 30.300 -0.307 0.000 1.200 100 R HN 0.461 nan 8.270 nan 0.000 0.611 101 S N -2.126 113.019 115.700 -0.926 0.000 2.671 101 S HA 0.207 4.677 4.470 -0.001 0.000 0.277 101 S C 0.683 174.849 174.600 -0.724 0.000 1.165 101 S CA -0.674 57.123 58.200 -0.672 0.000 0.822 101 S CB 1.933 64.928 63.200 -0.342 0.000 1.150 101 S HN -0.017 nan 8.310 nan 0.000 0.479 102 V N 1.688 121.322 119.914 -0.467 0.000 2.688 102 V HA 0.026 4.145 4.120 -0.001 0.000 0.256 102 V C 2.059 177.905 176.094 -0.413 0.000 1.084 102 V CA 2.780 64.756 62.300 -0.540 0.000 1.103 102 V CB -1.240 30.359 31.823 -0.373 0.000 0.688 102 V HN 1.060 nan 8.190 nan 0.000 0.480 103 G N -0.019 108.597 108.800 -0.307 0.000 2.422 103 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 103 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 103 G C 1.427 176.205 174.900 -0.203 0.000 1.146 103 G CA 1.029 45.989 45.100 -0.233 0.000 0.769 103 G HN 0.489 nan 8.290 nan 0.000 0.547 104 I N 1.754 122.202 120.570 -0.204 0.000 2.315 104 I HA -0.070 4.100 4.170 -0.001 0.000 0.248 104 I C 3.204 179.342 176.117 0.035 0.000 1.117 104 I CA 1.083 62.361 61.300 -0.038 0.000 1.404 104 I CB -1.293 36.756 38.000 0.082 0.000 1.071 104 I HN 0.250 nan 8.210 nan 0.000 0.419 105 A N 1.254 124.050 122.820 -0.039 0.000 1.877 105 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 105 A C 2.627 180.174 177.584 -0.062 0.000 1.186 105 A CA 2.064 54.086 52.037 -0.026 0.000 0.620 105 A CB -0.798 17.984 19.000 -0.363 0.000 0.822 105 A HN 0.402 nan 8.150 nan 0.000 0.443 106 A N -0.490 122.238 122.820 -0.152 0.000 1.883 106 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 106 A C 2.274 179.826 177.584 -0.053 0.000 1.186 106 A CA 2.003 53.980 52.037 -0.101 0.000 0.624 106 A CB -0.614 18.305 19.000 -0.135 0.000 0.822 106 A HN 0.541 nan 8.150 nan 0.000 0.444 107 M N -0.280 119.272 119.600 -0.079 0.000 2.149 107 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 107 M C 2.391 178.706 176.300 0.026 0.000 1.064 107 M CA 1.812 57.058 55.300 -0.089 0.000 1.102 107 M CB -0.391 32.079 32.600 -0.217 0.000 1.369 107 M HN 0.462 nan 8.290 nan 0.000 0.408 108 S N 0.232 115.988 115.700 0.095 0.000 2.368 108 S HA -0.064 4.405 4.470 -0.001 0.000 0.224 108 S C 1.994 176.685 174.600 0.152 0.000 1.029 108 S CA 1.330 59.635 58.200 0.176 0.000 0.988 108 S CB -0.735 62.577 63.200 0.186 0.000 0.838 108 S HN 0.687 nan 8.310 nan 0.000 0.462 109 G N 1.308 110.173 108.800 0.109 0.000 2.418 109 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 109 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 109 G C 1.434 176.399 174.900 0.108 0.000 1.158 109 G CA 0.975 46.140 45.100 0.108 0.000 0.771 109 G HN 0.422 nan 8.290 nan 0.000 0.545 110 V N 0.962 120.924 119.914 0.081 0.000 2.427 110 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 110 V C 2.388 178.553 176.094 0.117 0.000 1.051 110 V CA 2.237 64.582 62.300 0.075 0.000 1.048 110 V CB -0.321 31.517 31.823 0.024 0.000 0.666 110 V HN 0.502 nan 8.190 nan 0.000 0.456 111 D N 0.008 120.508 120.400 0.167 0.000 2.117 111 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 111 D C 2.020 178.529 176.300 0.349 0.000 0.987 111 D CA 1.387 55.553 54.000 0.276 0.000 0.829 111 D CB -0.124 40.912 40.800 0.394 0.000 0.961 111 D HN 0.424 nan 8.370 nan 0.000 0.460 112 I N 0.541 121.274 120.570 0.272 0.000 2.163 112 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 112 I C 2.468 178.713 176.117 0.214 0.000 1.085 112 I CA 1.199 62.645 61.300 0.242 0.000 1.347 112 I CB -0.351 37.749 38.000 0.167 0.000 1.044 112 I HN 0.103 nan 8.210 nan 0.000 0.408 113 A N 0.689 123.607 122.820 0.164 0.000 1.933 113 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 113 A C 2.287 179.934 177.584 0.106 0.000 1.175 113 A CA 1.316 53.428 52.037 0.126 0.000 0.628 113 A CB -0.762 18.306 19.000 0.114 0.000 0.814 113 A HN 0.397 nan 8.150 nan 0.000 0.444 114 L N -2.719 118.562 121.223 0.097 0.000 2.046 114 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 114 L C 2.585 179.433 176.870 -0.038 0.000 1.077 114 L CA 1.293 56.133 54.840 -0.000 0.000 0.747 114 L CB -0.521 41.504 42.059 -0.057 0.000 0.896 114 L HN 0.603 nan 8.230 nan 0.000 0.432 115 W N 0.631 121.936 121.300 0.009 0.000 2.381 115 W HA -0.219 4.440 4.660 -0.001 0.000 0.301 115 W C 2.407 178.886 176.519 -0.067 0.000 1.205 115 W CA 1.358 58.687 57.345 -0.027 0.000 1.285 115 W CB -0.287 29.155 29.460 -0.029 0.000 1.133 115 W HN 0.231 nan 8.180 nan 0.000 0.521 116 D N 0.199 120.699 120.400 0.167 0.000 2.097 116 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 116 D C 2.089 178.401 176.300 0.020 0.000 0.989 116 D CA 1.428 55.451 54.000 0.038 0.000 0.827 116 D CB -0.375 40.435 40.800 0.017 0.000 0.966 116 D HN 0.092 nan 8.370 nan 0.000 0.456 117 L N 0.202 121.442 121.223 0.028 0.000 2.012 117 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 117 L C 2.412 179.271 176.870 -0.018 0.000 1.073 117 L CA 1.608 56.452 54.840 0.007 0.000 0.748 117 L CB -0.339 41.721 42.059 0.003 0.000 0.891 117 L HN 0.040 nan 8.230 nan 0.000 0.431 118 K N -0.662 119.713 120.400 -0.041 0.000 2.057 118 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 118 K C 1.906 178.491 176.600 -0.025 0.000 1.049 118 K CA 1.394 57.640 56.287 -0.068 0.000 0.931 118 K CB -0.370 32.027 32.500 -0.173 0.000 0.714 118 K HN 0.471 nan 8.250 nan 0.000 0.440 119 G N 0.882 109.685 108.800 0.005 0.000 2.422 119 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 119 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 119 G C 1.462 176.342 174.900 -0.033 0.000 1.146 119 G CA 0.481 45.570 45.100 -0.018 0.000 0.769 119 G HN 0.277 nan 8.290 nan 0.000 0.547 120 R N 0.413 120.897 120.500 -0.027 0.000 2.075 120 R HA 0.055 4.395 4.340 -0.001 0.000 0.232 120 R C 3.049 179.341 176.300 -0.014 0.000 1.126 120 R CA 1.054 57.143 56.100 -0.018 0.000 0.963 120 R CB -0.379 29.919 30.300 -0.004 0.000 0.858 120 R HN 0.336 nan 8.270 nan 0.000 0.435 121 A N 0.930 123.740 122.820 -0.016 0.000 1.940 121 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 121 A C 2.034 179.607 177.584 -0.019 0.000 1.176 121 A CA 1.502 53.528 52.037 -0.018 0.000 0.631 121 A CB -0.343 18.641 19.000 -0.026 0.000 0.814 121 A HN 0.219 nan 8.150 nan 0.000 0.446 122 M N -1.501 118.085 119.600 -0.022 0.000 2.556 122 M HA 0.088 4.568 4.480 -0.001 0.000 0.245 122 M C 0.173 176.459 176.300 -0.022 0.000 1.128 122 M CA 0.064 55.351 55.300 -0.022 0.000 1.069 122 M CB 0.061 32.648 32.600 -0.022 0.000 1.469 122 M HN 0.441 nan 8.290 nan 0.000 0.494 123 N N 2.421 121.108 118.700 -0.022 0.000 2.740 123 N HA -0.137 4.603 4.740 -0.001 0.000 0.248 123 N C -1.074 174.415 175.510 -0.036 0.000 1.062 123 N CA 0.805 53.842 53.050 -0.022 0.000 0.704 123 N CB -0.283 38.197 38.487 -0.012 0.000 0.968 123 N HN 0.446 nan 8.380 nan 0.000 0.547 124 Q N -0.349 119.418 119.800 -0.055 0.000 2.359 124 Q HA 0.480 4.819 4.340 -0.001 0.000 0.274 124 Q C -2.476 173.443 176.000 -0.134 0.000 1.074 124 Q CA -1.384 54.362 55.803 -0.095 0.000 0.810 124 Q CB 2.614 31.295 28.738 -0.094 0.000 1.342 124 Q HN 0.073 nan 8.270 nan 0.000 0.427 125 P HA 0.168 nan 4.420 nan 0.000 0.272 125 P C 0.790 177.895 177.300 -0.324 0.000 1.223 125 P CA -0.107 62.856 63.100 -0.227 0.000 0.784 125 P CB 0.954 32.539 31.700 -0.190 0.000 0.923 126 I N 1.556 121.864 120.570 -0.436 0.000 2.194 126 I HA -0.333 3.836 4.170 -0.001 0.000 0.246 126 I C 2.352 178.397 176.117 -0.119 0.000 1.093 126 I CA 1.918 63.019 61.300 -0.332 0.000 1.355 126 I CB -0.818 36.850 38.000 -0.554 0.000 1.046 126 I HN 0.454 nan 8.210 nan 0.000 0.413 127 Y N 0.381 120.780 120.300 0.166 0.000 2.333 127 Y HA -0.187 4.363 4.550 -0.001 0.000 0.290 127 Y C 2.324 178.275 175.900 0.084 0.000 1.144 127 Y CA 0.720 58.916 58.100 0.159 0.000 1.228 127 Y CB -0.926 37.657 38.460 0.205 0.000 0.985 127 Y HN 0.145 nan 8.280 nan 0.000 0.542 128 Q N 0.473 120.024 119.800 -0.414 0.000 2.123 128 Q HA -0.058 4.282 4.340 -0.001 0.000 0.199 128 Q C 2.176 178.149 176.000 -0.046 0.000 0.966 128 Q CA 1.072 56.742 55.803 -0.221 0.000 0.845 128 Q CB -0.315 28.237 28.738 -0.309 0.000 0.907 128 Q HN 0.522 nan 8.270 nan 0.000 0.439 129 L N 0.291 121.498 121.223 -0.026 0.000 2.131 129 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 129 L C 2.030 178.950 176.870 0.084 0.000 1.092 129 L CA 1.277 56.161 54.840 0.073 0.000 0.759 129 L CB -0.630 41.552 42.059 0.205 0.000 0.903 129 L HN 0.143 nan 8.230 nan 0.000 0.435 130 L N -0.659 120.588 121.223 0.039 0.000 2.675 130 L HA 0.186 4.526 4.340 -0.001 0.000 0.239 130 L C 1.263 178.165 176.870 0.052 0.000 1.151 130 L CA 0.546 55.394 54.840 0.014 0.000 0.905 130 L CB -0.885 41.153 42.059 -0.034 0.000 1.057 130 L HN 0.511 nan 8.230 nan 0.000 0.435 131 G N -0.664 108.177 108.800 0.068 0.000 2.144 131 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.218 131 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.218 131 G C 0.609 175.573 174.900 0.107 0.000 0.988 131 G CA -0.102 45.042 45.100 0.073 0.000 0.659 131 G HN 0.817 nan 8.290 nan 0.000 0.522 132 G N -0.708 108.186 108.800 0.157 0.000 2.796 132 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.226 132 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.226 132 G C -0.031 175.023 174.900 0.257 0.000 1.381 132 G CA 0.174 45.425 45.100 0.252 0.000 0.867 132 G HN 0.956 nan 8.290 nan 0.000 0.552 133 K N -0.660 119.868 120.400 0.214 0.000 2.326 133 K HA 0.397 4.716 4.320 -0.001 0.000 0.275 133 K C 0.895 177.550 176.600 0.090 0.000 1.018 133 K CA 0.077 56.421 56.287 0.095 0.000 0.962 133 K CB 0.693 33.177 32.500 -0.027 0.000 0.953 133 K HN 0.437 nan 8.250 nan 0.000 0.475 134 F N 2.094 122.015 119.950 -0.049 0.000 2.317 134 F HA 0.028 4.555 4.527 -0.001 0.000 0.290 134 F C 0.921 176.587 175.800 -0.223 0.000 1.075 134 F CA 0.717 58.621 58.000 -0.160 0.000 1.380 134 F CB 0.443 39.292 39.000 -0.252 0.000 1.093 134 F HN 0.508 nan 8.300 nan 0.000 0.524 135 H N 1.875 120.983 119.070 0.063 0.000 2.923 135 H HA 0.148 4.703 4.556 -0.001 0.000 0.251 135 H C 1.500 176.754 175.328 -0.124 0.000 1.741 135 H CA 0.686 56.712 56.048 -0.038 0.000 1.387 135 H CB -0.135 29.674 29.762 0.079 0.000 1.740 135 H HN 0.317 nan 8.280 nan 0.000 0.544 136 T N -1.170 113.310 114.554 -0.123 0.000 2.915 136 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 136 T C 1.998 176.657 174.700 -0.069 0.000 1.071 136 T CA 0.556 62.597 62.100 -0.098 0.000 1.132 136 T CB 0.494 69.291 68.868 -0.119 0.000 0.878 136 T HN 0.337 nan 8.240 nan 0.000 0.479 137 R N 1.444 121.912 120.500 -0.053 0.000 2.075 137 R HA 0.358 4.697 4.340 -0.001 0.000 0.226 137 R C 1.073 177.343 176.300 -0.049 0.000 1.114 137 R CA 0.992 57.065 56.100 -0.045 0.000 0.972 137 R CB -0.061 30.218 30.300 -0.034 0.000 0.869 137 R HN 0.600 nan 8.270 nan 0.000 0.437 138 G N -1.396 107.385 108.800 -0.032 0.000 2.359 138 G HA2 0.126 4.085 3.960 -0.001 0.000 0.293 138 G HA3 0.126 4.085 3.960 -0.001 0.000 0.293 138 G C -1.919 172.928 174.900 -0.089 0.000 1.300 138 G CA -0.843 44.211 45.100 -0.077 0.000 0.888 138 G HN -0.014 nan 8.290 nan 0.000 0.541 139 V N 1.453 121.267 119.914 -0.166 0.000 2.378 139 V HA 0.542 4.661 4.120 -0.001 0.000 0.288 139 V C 0.731 176.739 176.094 -0.144 0.000 1.016 139 V CA -0.793 61.359 62.300 -0.245 0.000 0.840 139 V CB 1.429 33.050 31.823 -0.338 0.000 0.994 139 V HN 0.776 nan 8.190 nan 0.000 0.431 140 R N 3.910 124.346 120.500 -0.107 0.000 2.370 140 R HA 0.509 4.848 4.340 -0.001 0.000 0.309 140 R C -0.086 176.261 176.300 0.078 0.000 1.059 140 R CA 0.118 56.203 56.100 -0.026 0.000 0.981 140 R CB 0.741 31.027 30.300 -0.023 0.000 0.972 140 R HN 0.807 nan 8.270 nan 0.000 0.437 141 A N 4.608 127.500 122.820 0.120 0.000 2.281 141 A HA 0.536 4.855 4.320 -0.001 0.000 0.329 141 A C -1.301 176.491 177.584 0.347 0.000 1.122 141 A CA -0.730 51.475 52.037 0.280 0.000 0.850 141 A CB 0.837 20.011 19.000 0.290 0.000 1.207 141 A HN 0.787 nan 8.150 nan 0.000 0.495 142 Y N -1.552 118.846 120.300 0.164 0.000 2.536 142 Y HA 0.762 5.312 4.550 -0.001 0.000 0.347 142 Y C -0.020 175.714 175.900 -0.277 0.000 1.000 142 Y CA -1.150 56.933 58.100 -0.028 0.000 1.051 142 Y CB 1.376 39.704 38.460 -0.221 0.000 1.259 142 Y HN 0.779 nan 8.280 nan 0.000 0.468 143 A N 2.098 124.506 122.820 -0.688 0.000 2.354 143 A HA 0.482 4.801 4.320 -0.001 0.000 0.281 143 A C -0.191 177.059 177.584 -0.556 0.000 1.174 143 A CA -0.327 50.937 52.037 -1.288 0.000 0.828 143 A CB -0.024 17.790 19.000 -1.978 0.000 1.099 143 A HN 0.707 nan 8.150 nan 0.000 0.516 144 S N 2.486 117.932 115.700 -0.423 0.000 2.498 144 S HA 0.708 5.177 4.470 -0.001 0.000 0.324 144 S C -0.203 174.412 174.600 0.025 0.000 1.071 144 S CA -0.284 57.850 58.200 -0.110 0.000 1.113 144 S CB 0.140 63.302 63.200 -0.063 0.000 0.976 144 S HN 0.811 nan 8.310 nan 0.000 0.462 145 S N 3.328 119.057 115.700 0.048 0.000 2.688 145 S HA 0.575 5.044 4.470 -0.001 0.000 0.275 145 S C -1.225 173.317 174.600 -0.096 0.000 1.175 145 S CA -0.737 57.335 58.200 -0.213 0.000 0.818 145 S CB 0.866 63.715 63.200 -0.586 0.000 1.157 145 S HN 0.700 nan 8.310 nan 0.000 0.482 146 I N 2.120 122.614 120.570 -0.127 0.000 2.321 146 I HA 0.394 4.563 4.170 -0.001 0.000 0.291 146 I C -0.986 175.091 176.117 -0.067 0.000 0.998 146 I CA -0.284 61.061 61.300 0.076 0.000 1.227 146 I CB 0.578 38.647 38.000 0.114 0.000 1.368 146 I HN 0.537 nan 8.210 nan 0.000 0.466 147 Y N 4.337 124.710 120.300 0.122 0.000 2.518 147 Y HA 0.361 4.910 4.550 -0.001 0.000 0.332 147 Y C 0.317 176.374 175.900 0.262 0.000 1.276 147 Y CA -0.260 57.908 58.100 0.114 0.000 1.418 147 Y CB 0.484 38.967 38.460 0.037 0.000 1.527 147 Y HN 0.380 nan 8.280 nan 0.000 0.549 148 W N 1.018 122.443 121.300 0.209 0.000 2.042 148 W HA 0.099 4.759 4.660 -0.001 0.000 0.358 148 W C 0.413 176.991 176.519 0.099 0.000 1.325 148 W CA -0.220 57.191 57.345 0.109 0.000 1.311 148 W CB -0.185 29.329 29.460 0.091 0.000 1.210 148 W HN 0.614 nan 8.180 nan 0.000 0.620 149 D N -0.763 119.796 120.400 0.265 0.000 3.103 149 D HA -0.188 4.451 4.640 -0.001 0.000 0.211 149 D C -0.532 175.835 176.300 0.111 0.000 1.100 149 D CA 0.658 54.751 54.000 0.156 0.000 0.961 149 D CB -1.565 39.342 40.800 0.178 0.000 1.093 149 D HN 0.145 nan 8.370 nan 0.000 0.427 150 L N 0.887 122.173 121.223 0.106 0.000 2.334 150 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 150 L C 1.487 178.383 176.870 0.042 0.000 1.020 150 L CA -0.541 54.347 54.840 0.080 0.000 0.812 150 L CB 1.683 43.801 42.059 0.097 0.000 1.264 150 L HN -0.024 nan 8.230 nan 0.000 0.439 151 T N -2.003 112.570 114.554 0.031 0.000 2.816 151 T HA 0.263 4.613 4.350 -0.001 0.000 0.282 151 T C -2.041 172.667 174.700 0.014 0.000 0.993 151 T CA -1.593 60.516 62.100 0.014 0.000 0.994 151 T CB 1.349 70.222 68.868 0.009 0.000 1.025 151 T HN 0.313 nan 8.240 nan 0.000 0.529 152 P HA -0.025 nan 4.420 nan 0.000 0.216 152 P C 1.038 178.341 177.300 0.005 0.000 1.153 152 P CA 0.874 63.975 63.100 0.002 0.000 0.848 152 P CB 0.013 31.710 31.700 -0.006 0.000 0.787 153 D N -0.930 119.472 120.400 0.003 0.000 2.144 153 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 153 D C 2.072 178.376 176.300 0.006 0.000 0.978 153 D CA 1.046 55.047 54.000 0.002 0.000 0.833 153 D CB -0.438 40.362 40.800 -0.001 0.000 0.961 153 D HN 0.278 nan 8.370 nan 0.000 0.470 154 Q N 0.230 120.038 119.800 0.013 0.000 2.084 154 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 154 Q C 2.188 178.207 176.000 0.031 0.000 0.978 154 Q CA 1.456 57.272 55.803 0.021 0.000 0.844 154 Q CB -0.085 28.673 28.738 0.034 0.000 0.898 154 Q HN 0.212 nan 8.270 nan 0.000 0.426 155 A N 0.878 123.721 122.820 0.038 0.000 1.930 155 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 155 A C 2.255 179.862 177.584 0.038 0.000 1.175 155 A CA 1.452 53.520 52.037 0.051 0.000 0.627 155 A CB -0.667 18.359 19.000 0.044 0.000 0.815 155 A HN 0.392 nan 8.150 nan 0.000 0.443 156 A N -0.116 122.715 122.820 0.020 0.000 1.930 156 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 156 A C 1.738 179.324 177.584 0.004 0.000 1.175 156 A CA 1.750 53.794 52.037 0.012 0.000 0.627 156 A CB -0.444 18.558 19.000 0.004 0.000 0.815 156 A HN 0.442 nan 8.150 nan 0.000 0.443 157 D N -0.251 120.145 120.400 -0.005 0.000 2.183 157 D HA -0.092 4.548 4.640 -0.001 0.000 0.203 157 D C 1.902 178.167 176.300 -0.058 0.000 0.969 157 D CA 1.104 55.086 54.000 -0.030 0.000 0.842 157 D CB -0.267 40.514 40.800 -0.031 0.000 0.957 157 D HN 0.630 nan 8.370 nan 0.000 0.484 158 E N 0.247 120.429 120.200 -0.030 0.000 2.072 158 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 158 E C 2.114 178.697 176.600 -0.029 0.000 0.985 158 E CA 0.272 56.635 56.400 -0.061 0.000 0.801 158 E CB -0.063 29.681 29.700 0.074 0.000 0.750 158 E HN 0.107 nan 8.360 nan 0.000 0.452 159 L N 1.303 122.572 121.223 0.077 0.000 2.012 159 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 159 L C 2.275 179.192 176.870 0.078 0.000 1.073 159 L CA 2.163 57.080 54.840 0.128 0.000 0.748 159 L CB -0.639 41.470 42.059 0.083 0.000 0.891 159 L HN 0.038 nan 8.230 nan 0.000 0.431 160 A N -0.721 122.107 122.820 0.012 0.000 1.972 160 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 160 A C 2.330 179.892 177.584 -0.037 0.000 1.169 160 A CA 1.463 53.500 52.037 -0.001 0.000 0.635 160 A CB -1.541 17.448 19.000 -0.019 0.000 0.810 160 A HN 0.556 nan 8.150 nan 0.000 0.446 161 G N -1.312 107.404 108.800 -0.141 0.000 2.418 161 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 161 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 161 G C 1.427 176.175 174.900 -0.254 0.000 1.158 161 G CA 0.907 45.841 45.100 -0.277 0.000 0.771 161 G HN 0.710 nan 8.290 nan 0.000 0.545 162 W N 0.172 121.510 121.300 0.064 0.000 2.388 162 W HA 0.009 4.668 4.660 -0.001 0.000 0.294 162 W C 2.624 179.263 176.519 0.199 0.000 1.212 162 W CA 0.173 57.597 57.345 0.132 0.000 1.271 162 W CB -0.325 29.116 29.460 -0.032 0.000 1.126 162 W HN -0.005 nan 8.180 nan 0.000 0.535 163 V N 0.687 120.776 119.914 0.293 0.000 2.332 163 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 163 V C 2.145 178.313 176.094 0.122 0.000 1.055 163 V CA 2.341 64.755 62.300 0.190 0.000 1.038 163 V CB -0.881 31.008 31.823 0.111 0.000 0.651 163 V HN 0.144 nan 8.190 nan 0.000 0.450 164 E N 0.023 120.267 120.200 0.073 0.000 2.204 164 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 164 E C 2.120 178.742 176.600 0.036 0.000 0.989 164 E CA 1.114 57.530 56.400 0.025 0.000 0.824 164 E CB -0.227 29.461 29.700 -0.020 0.000 0.756 164 E HN 0.509 nan 8.360 nan 0.000 0.477 165 Q N -0.837 119.025 119.800 0.104 0.000 2.472 165 Q HA 0.105 4.444 4.340 -0.001 0.000 0.208 165 Q C 1.196 177.200 176.000 0.006 0.000 0.958 165 Q CA 1.054 56.923 55.803 0.109 0.000 0.932 165 Q CB 0.745 29.668 28.738 0.310 0.000 1.007 165 Q HN 0.485 nan 8.270 nan 0.000 0.508 166 G N -0.363 108.446 108.800 0.014 0.000 2.229 166 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.189 166 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.189 166 G C -0.132 174.679 174.900 -0.148 0.000 1.000 166 G CA -0.538 44.492 45.100 -0.117 0.000 0.663 166 G HN 0.225 nan 8.290 nan 0.000 0.493 167 F N 1.897 121.870 119.950 0.038 0.000 2.471 167 F HA 0.451 4.977 4.527 -0.001 0.000 0.353 167 F C 1.932 177.739 175.800 0.013 0.000 1.113 167 F CA 1.098 59.110 58.000 0.019 0.000 1.262 167 F CB 1.452 40.488 39.000 0.059 0.000 1.146 167 F HN 0.062 nan 8.300 nan 0.000 0.578 168 T N -0.491 114.163 114.554 0.167 0.000 3.105 168 T HA 0.689 5.039 4.350 -0.001 0.000 0.253 168 T C 0.017 174.739 174.700 0.037 0.000 1.047 168 T CA 0.130 62.272 62.100 0.071 0.000 0.944 168 T CB -0.223 68.652 68.868 0.012 0.000 1.016 168 T HN 0.713 nan 8.240 nan 0.000 0.544 169 A N 0.044 122.914 122.820 0.084 0.000 2.605 169 A HA 0.907 5.227 4.320 -0.001 0.000 0.294 169 A C -1.151 176.420 177.584 -0.022 0.000 1.062 169 A CA -0.554 51.458 52.037 -0.042 0.000 0.682 169 A CB 1.030 19.942 19.000 -0.145 0.000 1.278 169 A HN 1.107 nan 8.150 nan 0.000 0.410 170 A N 0.652 123.400 122.820 -0.119 0.000 2.599 170 A HA 0.841 5.160 4.320 -0.001 0.000 0.290 170 A C -1.044 176.428 177.584 -0.186 0.000 1.101 170 A CA -0.394 51.567 52.037 -0.127 0.000 0.674 170 A CB 1.302 20.248 19.000 -0.090 0.000 1.277 170 A HN 1.103 nan 8.150 nan 0.000 0.419 171 K N 0.415 120.736 120.400 -0.132 0.000 2.270 171 K HA 0.671 4.991 4.320 -0.001 0.000 0.255 171 K C -1.730 174.795 176.600 -0.125 0.000 0.936 171 K CA -0.607 55.580 56.287 -0.167 0.000 0.809 171 K CB 1.542 33.968 32.500 -0.124 0.000 1.131 171 K HN 0.674 nan 8.250 nan 0.000 0.427 172 L N 3.708 124.873 121.223 -0.097 0.000 2.307 172 L HA 0.449 4.788 4.340 -0.001 0.000 0.284 172 L C -1.025 175.817 176.870 -0.047 0.000 1.023 172 L CA -0.269 54.532 54.840 -0.064 0.000 0.810 172 L CB 1.154 43.202 42.059 -0.018 0.000 1.231 172 L HN 0.501 nan 8.230 nan 0.000 0.423 173 K N 4.712 125.068 120.400 -0.073 0.000 2.205 173 K HA 0.617 4.936 4.320 -0.001 0.000 0.279 173 K C -0.594 176.213 176.600 0.345 0.000 1.027 173 K CA -0.342 55.967 56.287 0.036 0.000 0.932 173 K CB 1.786 34.160 32.500 -0.210 0.000 1.032 173 K HN 0.586 nan 8.250 nan 0.000 0.466 174 V N -2.564 117.608 119.914 0.430 0.000 3.160 174 V HA 0.894 5.013 4.120 -0.001 0.000 0.310 174 V C 0.551 176.879 176.094 0.390 0.000 1.181 174 V CA 0.027 62.513 62.300 0.309 0.000 1.047 174 V CB 1.664 33.568 31.823 0.135 0.000 1.068 174 V HN 0.842 nan 8.190 nan 0.000 0.441 175 G N 0.784 109.609 108.800 0.040 0.000 2.480 175 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.193 175 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.193 175 G C 1.009 175.784 174.900 -0.207 0.000 1.004 175 G CA 0.549 45.683 45.100 0.057 0.000 0.696 175 G HN 1.001 nan 8.290 nan 0.000 0.478 176 R N 1.149 121.220 120.500 -0.716 0.000 2.080 176 R HA 0.513 4.852 4.340 -0.001 0.000 0.222 176 R C 0.999 177.016 176.300 -0.471 0.000 1.107 176 R CA 1.551 57.150 56.100 -0.835 0.000 0.980 176 R CB 0.027 29.369 30.300 -1.598 0.000 0.879 176 R HN 0.809 nan 8.270 nan 0.000 0.439 177 A N 1.221 123.783 122.820 -0.431 0.000 2.815 177 A HA 0.408 4.727 4.320 -0.001 0.000 0.318 177 A C -2.335 175.138 177.584 -0.185 0.000 1.186 177 A CA -1.336 50.545 52.037 -0.261 0.000 0.754 177 A CB 1.503 20.351 19.000 -0.253 0.000 1.151 177 A HN 0.089 nan 8.150 nan 0.000 0.452 178 P HA -0.157 nan 4.420 nan 0.000 0.218 178 P C 1.601 178.855 177.300 -0.077 0.000 1.148 178 P CA 1.113 64.160 63.100 -0.089 0.000 0.822 178 P CB 0.169 31.838 31.700 -0.052 0.000 0.784 179 R N -0.087 120.369 120.500 -0.072 0.000 2.096 179 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 179 R C 2.115 178.377 176.300 -0.062 0.000 1.127 179 R CA 1.301 57.365 56.100 -0.060 0.000 0.968 179 R CB -0.352 29.919 30.300 -0.049 0.000 0.861 179 R HN 0.296 nan 8.270 nan 0.000 0.440 180 K N 0.210 120.562 120.400 -0.080 0.000 2.103 180 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 180 K C 1.531 178.090 176.600 -0.069 0.000 1.052 180 K CA 1.110 57.353 56.287 -0.074 0.000 0.945 180 K CB 0.013 32.457 32.500 -0.094 0.000 0.722 180 K HN 0.152 nan 8.250 nan 0.000 0.443 181 D N 1.246 121.595 120.400 -0.086 0.000 2.104 181 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 181 D C 1.897 178.163 176.300 -0.056 0.000 0.994 181 D CA 1.387 55.348 54.000 -0.066 0.000 0.830 181 D CB -0.177 40.580 40.800 -0.071 0.000 0.959 181 D HN 0.180 nan 8.370 nan 0.000 0.452 182 A N 1.240 124.023 122.820 -0.062 0.000 1.902 182 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 182 A C 2.357 179.914 177.584 -0.044 0.000 1.181 182 A CA 2.286 54.289 52.037 -0.058 0.000 0.623 182 A CB -0.711 18.256 19.000 -0.055 0.000 0.818 182 A HN 0.246 nan 8.150 nan 0.000 0.443 183 A N 0.233 123.029 122.820 -0.040 0.000 1.933 183 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 183 A C 1.905 179.475 177.584 -0.024 0.000 1.175 183 A CA 1.877 53.896 52.037 -0.030 0.000 0.628 183 A CB -0.641 18.342 19.000 -0.028 0.000 0.814 183 A HN 0.548 nan 8.150 nan 0.000 0.444 184 N N 0.328 119.014 118.700 -0.023 0.000 2.084 184 N HA -0.115 4.625 4.740 -0.001 0.000 0.190 184 N C 1.625 177.127 175.510 -0.014 0.000 1.030 184 N CA 1.491 54.534 53.050 -0.011 0.000 0.849 184 N CB -0.594 37.892 38.487 -0.002 0.000 1.012 184 N HN 0.507 nan 8.380 nan 0.000 0.423 185 L N 0.676 121.883 121.223 -0.027 0.000 2.042 185 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 185 L C 2.476 179.329 176.870 -0.029 0.000 1.076 185 L CA 1.188 56.008 54.840 -0.034 0.000 0.749 185 L CB -0.272 41.755 42.059 -0.054 0.000 0.893 185 L HN 0.156 nan 8.230 nan 0.000 0.432 186 R N -0.291 120.192 120.500 -0.028 0.000 2.081 186 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 186 R C 2.423 178.713 176.300 -0.017 0.000 1.131 186 R CA 1.373 57.459 56.100 -0.024 0.000 0.960 186 R CB -0.461 29.825 30.300 -0.023 0.000 0.856 186 R HN 0.368 nan 8.270 nan 0.000 0.436 187 A N 0.797 123.609 122.820 -0.014 0.000 1.930 187 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 187 A C 2.147 179.728 177.584 -0.006 0.000 1.175 187 A CA 1.245 53.277 52.037 -0.009 0.000 0.627 187 A CB -0.348 18.648 19.000 -0.006 0.000 0.815 187 A HN 0.184 nan 8.150 nan 0.000 0.443 188 M N -1.373 118.224 119.600 -0.005 0.000 2.086 188 M HA -0.136 4.344 4.480 -0.001 0.000 0.261 188 M C 2.334 178.631 176.300 -0.005 0.000 1.067 188 M CA 1.967 57.266 55.300 -0.001 0.000 1.116 188 M CB -0.203 32.396 32.600 -0.002 0.000 1.348 188 M HN 0.411 nan 8.290 nan 0.000 0.407 189 R N 0.516 121.009 120.500 -0.011 0.000 2.092 189 R HA -0.126 4.213 4.340 -0.001 0.000 0.231 189 R C 1.941 178.236 176.300 -0.008 0.000 1.119 189 R CA 1.734 57.827 56.100 -0.012 0.000 0.970 189 R CB -0.551 29.739 30.300 -0.017 0.000 0.864 189 R HN 0.417 nan 8.270 nan 0.000 0.440 190 Q N -0.439 119.356 119.800 -0.008 0.000 2.124 190 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 190 Q C 1.934 177.931 176.000 -0.005 0.000 0.977 190 Q CA 1.802 57.601 55.803 -0.007 0.000 0.850 190 Q CB -0.057 28.676 28.738 -0.008 0.000 0.901 190 Q HN 0.172 nan 8.270 nan 0.000 0.429 191 R N -0.242 120.256 120.500 -0.003 0.000 2.073 191 R HA -0.099 4.241 4.340 -0.001 0.000 0.229 191 R C 1.905 178.205 176.300 0.001 0.000 1.120 191 R CA 1.866 57.965 56.100 -0.002 0.000 0.967 191 R CB -0.323 29.977 30.300 -0.001 0.000 0.862 191 R HN 0.291 nan 8.270 nan 0.000 0.436 192 V N -2.838 117.078 119.914 0.003 0.000 3.590 192 V HA 0.482 4.602 4.120 -0.001 0.000 0.265 192 V C 1.010 177.107 176.094 0.003 0.000 1.239 192 V CA 0.408 62.712 62.300 0.006 0.000 1.117 192 V CB -0.448 31.382 31.823 0.013 0.000 0.818 192 V HN 0.560 nan 8.190 nan 0.000 0.451 193 G N 0.369 109.170 108.800 0.000 0.000 2.632 193 G HA2 0.077 4.036 3.960 -0.001 0.000 0.224 193 G HA3 0.077 4.036 3.960 -0.001 0.000 0.224 193 G C 0.696 175.597 174.900 0.000 0.000 1.341 193 G CA -0.033 45.067 45.100 0.000 0.000 0.880 193 G HN 1.412 nan 8.290 nan 0.000 0.566 194 A N -1.435 121.386 122.820 0.002 0.000 2.081 194 A HA 0.280 4.599 4.320 -0.001 0.000 0.214 194 A C 1.771 179.358 177.584 0.006 0.000 1.158 194 A CA 1.896 53.936 52.037 0.004 0.000 0.724 194 A CB -0.081 18.923 19.000 0.007 0.000 0.826 194 A HN 0.620 nan 8.150 nan 0.000 0.463 195 D N -0.299 120.104 120.400 0.005 0.000 2.323 195 D HA 0.069 4.708 4.640 -0.001 0.000 0.209 195 D C 0.076 176.373 176.300 -0.005 0.000 0.973 195 D CA 0.408 54.410 54.000 0.004 0.000 0.874 195 D CB 0.316 41.119 40.800 0.005 0.000 0.930 195 D HN 0.158 nan 8.370 nan 0.000 0.521 196 V N 2.685 122.595 119.914 -0.006 0.000 2.530 196 V HA 0.021 4.140 4.120 -0.001 0.000 0.282 196 V C 0.546 176.614 176.094 -0.043 0.000 1.048 196 V CA -0.247 62.044 62.300 -0.015 0.000 0.997 196 V CB 1.631 33.456 31.823 0.002 0.000 0.987 196 V HN -0.049 nan 8.190 nan 0.000 0.477 197 E N 4.690 124.834 120.200 -0.094 0.000 2.283 197 E HA 0.459 4.809 4.350 -0.001 0.000 0.278 197 E C -0.663 175.833 176.600 -0.173 0.000 1.027 197 E CA -0.255 56.055 56.400 -0.149 0.000 0.843 197 E CB 2.129 31.634 29.700 -0.326 0.000 1.062 197 E HN 0.483 nan 8.360 nan 0.000 0.401 198 I N 3.855 124.340 120.570 -0.142 0.000 2.382 198 I HA 0.170 4.340 4.170 -0.001 0.000 0.286 198 I C -0.633 175.357 176.117 -0.211 0.000 1.002 198 I CA -0.806 60.401 61.300 -0.154 0.000 1.135 198 I CB 0.812 38.761 38.000 -0.086 0.000 1.288 198 I HN 0.131 nan 8.210 nan 0.000 0.448 199 L N 7.271 128.287 121.223 -0.345 0.000 2.344 199 L HA 0.604 4.943 4.340 -0.001 0.000 0.272 199 L C -0.119 176.649 176.870 -0.171 0.000 1.035 199 L CA -0.618 53.953 54.840 -0.448 0.000 0.807 199 L CB 1.761 43.245 42.059 -0.958 0.000 1.237 199 L HN 0.226 nan 8.230 nan 0.000 0.442 200 V N 0.906 120.840 119.914 0.032 0.000 2.735 200 V HA 0.563 4.682 4.120 -0.001 0.000 0.310 200 V C -1.299 174.966 176.094 0.285 0.000 1.061 200 V CA -0.598 61.764 62.300 0.104 0.000 0.913 200 V CB 2.196 34.023 31.823 0.005 0.000 1.005 200 V HN 0.745 nan 8.190 nan 0.000 0.428 201 D N 2.788 123.319 120.400 0.218 0.000 2.736 201 D HA 0.584 5.223 4.640 -0.001 0.000 0.243 201 D C 0.179 176.602 176.300 0.204 0.000 1.304 201 D CA -0.142 53.987 54.000 0.216 0.000 0.934 201 D CB 2.203 43.073 40.800 0.117 0.000 1.382 201 D HN 0.573 nan 8.370 nan 0.000 0.571 202 A N 3.577 126.541 122.820 0.240 0.000 2.308 202 A HA 0.181 4.500 4.320 -0.001 0.000 0.217 202 A C 0.749 178.432 177.584 0.166 0.000 1.216 202 A CA -0.116 52.068 52.037 0.245 0.000 0.864 202 A CB -0.694 18.469 19.000 0.270 0.000 0.902 202 A HN 0.748 nan 8.150 nan 0.000 0.499 203 N N 0.496 119.242 118.700 0.078 0.000 2.707 203 N HA -0.256 4.484 4.740 -0.001 0.000 0.253 203 N C -0.084 175.459 175.510 0.056 0.000 0.998 203 N CA 0.945 54.012 53.050 0.029 0.000 0.751 203 N CB -1.378 37.104 38.487 -0.008 0.000 0.920 203 N HN 0.688 nan 8.380 nan 0.000 0.539 204 Q N -3.412 116.411 119.800 0.038 0.000 2.481 204 Q HA -0.286 4.054 4.340 -0.001 0.000 0.258 204 Q C 0.713 176.754 176.000 0.069 0.000 0.961 204 Q CA 1.099 56.924 55.803 0.036 0.000 1.121 204 Q CB -2.063 26.698 28.738 0.038 0.000 1.503 204 Q HN 0.782 nan 8.270 nan 0.000 0.544 205 S N -1.263 114.503 115.700 0.110 0.000 2.575 205 S HA 0.320 4.790 4.470 -0.001 0.000 0.215 205 S C 0.553 175.214 174.600 0.102 0.000 0.966 205 S CA -0.315 57.974 58.200 0.148 0.000 0.911 205 S CB 0.386 63.738 63.200 0.253 0.000 0.780 205 S HN 0.332 nan 8.310 nan 0.000 0.514 206 L N 1.219 122.482 121.223 0.068 0.000 2.330 206 L HA 0.722 5.061 4.340 -0.001 0.000 0.271 206 L C 0.897 177.778 176.870 0.018 0.000 1.013 206 L CA -0.989 53.883 54.840 0.053 0.000 0.816 206 L CB 1.544 43.650 42.059 0.078 0.000 1.287 206 L HN 0.245 nan 8.230 nan 0.000 0.435 207 G N 0.402 109.221 108.800 0.031 0.000 2.580 207 G HA2 0.266 4.225 3.960 -0.001 0.000 0.278 207 G HA3 0.266 4.225 3.960 -0.001 0.000 0.278 207 G C 0.610 175.498 174.900 -0.021 0.000 1.212 207 G CA -0.410 44.701 45.100 0.019 0.000 0.939 207 G HN 0.716 nan 8.290 nan 0.000 0.513 208 R N -1.147 119.308 120.500 -0.074 0.000 2.083 208 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 208 R C 2.248 178.392 176.300 -0.259 0.000 1.137 208 R CA 1.943 57.914 56.100 -0.214 0.000 0.951 208 R CB -0.322 29.769 30.300 -0.348 0.000 0.851 208 R HN 0.742 nan 8.270 nan 0.000 0.434 209 H N -0.150 118.926 119.070 0.009 0.000 2.363 209 H HA -0.033 4.522 4.556 -0.001 0.000 0.301 209 H C 1.572 176.916 175.328 0.027 0.000 1.074 209 H CA 1.337 57.395 56.048 0.016 0.000 1.354 209 H CB -0.003 29.766 29.762 0.012 0.000 1.397 209 H HN 0.144 nan 8.280 nan 0.000 0.516 210 D N 0.185 120.655 120.400 0.118 0.000 2.219 210 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 210 D C 2.160 178.518 176.300 0.097 0.000 0.970 210 D CA 1.015 55.068 54.000 0.088 0.000 0.851 210 D CB -0.202 40.641 40.800 0.072 0.000 0.943 210 D HN 0.427 nan 8.370 nan 0.000 0.488 211 A N 0.412 123.287 122.820 0.091 0.000 1.968 211 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 211 A C 2.319 180.023 177.584 0.200 0.000 1.169 211 A CA 0.541 52.699 52.037 0.200 0.000 0.638 211 A CB -0.558 18.461 19.000 0.031 0.000 0.812 211 A HN 0.179 nan 8.150 nan 0.000 0.446 212 L N -0.765 120.500 121.223 0.071 0.000 2.046 212 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 212 L C 3.073 179.979 176.870 0.060 0.000 1.077 212 L CA 1.111 55.984 54.840 0.055 0.000 0.747 212 L CB -0.441 41.623 42.059 0.008 0.000 0.896 212 L HN 0.434 nan 8.230 nan 0.000 0.432 213 A N -0.607 122.247 122.820 0.057 0.000 1.930 213 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 213 A C 2.213 179.799 177.584 0.003 0.000 1.175 213 A CA 1.864 53.920 52.037 0.032 0.000 0.627 213 A CB -0.428 18.593 19.000 0.036 0.000 0.815 213 A HN 0.376 nan 8.150 nan 0.000 0.443 214 M N -0.761 118.845 119.600 0.011 0.000 2.200 214 M HA 0.007 4.487 4.480 -0.001 0.000 0.265 214 M C 1.790 177.972 176.300 -0.197 0.000 1.066 214 M CA 1.437 56.681 55.300 -0.093 0.000 1.127 214 M CB -0.464 32.091 32.600 -0.076 0.000 1.379 214 M HN 0.316 nan 8.290 nan 0.000 0.420 215 L N 0.181 121.357 121.223 -0.079 0.000 2.083 215 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 215 L C 2.164 178.996 176.870 -0.063 0.000 1.083 215 L CA 1.858 56.652 54.840 -0.077 0.000 0.752 215 L CB -0.629 41.514 42.059 0.139 0.000 0.899 215 L HN 0.302 nan 8.230 nan 0.000 0.433 216 R N -0.517 119.964 120.500 -0.033 0.000 2.105 216 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 216 R C 2.278 178.548 176.300 -0.050 0.000 1.135 216 R CA 1.967 58.050 56.100 -0.028 0.000 0.967 216 R CB -0.506 29.786 30.300 -0.013 0.000 0.861 216 R HN 0.418 nan 8.270 nan 0.000 0.442 217 I N 0.633 121.158 120.570 -0.076 0.000 2.252 217 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 217 I C 2.112 178.167 176.117 -0.104 0.000 1.102 217 I CA 1.098 62.348 61.300 -0.084 0.000 1.385 217 I CB -0.144 37.799 38.000 -0.095 0.000 1.064 217 I HN 0.142 nan 8.210 nan 0.000 0.414 218 L N 0.114 121.241 121.223 -0.160 0.000 2.083 218 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 218 L C 2.297 179.114 176.870 -0.088 0.000 1.083 218 L CA 1.315 56.058 54.840 -0.163 0.000 0.752 218 L CB -0.756 41.141 42.059 -0.271 0.000 0.899 218 L HN 0.305 nan 8.230 nan 0.000 0.433 219 D N 0.385 120.746 120.400 -0.065 0.000 2.097 219 D HA -0.243 4.397 4.640 -0.001 0.000 0.195 219 D C 2.024 178.308 176.300 -0.027 0.000 0.989 219 D CA 1.310 55.292 54.000 -0.031 0.000 0.827 219 D CB 0.176 40.965 40.800 -0.017 0.000 0.966 219 D HN 0.175 nan 8.370 nan 0.000 0.456 220 E N 0.162 120.343 120.200 -0.032 0.000 2.085 220 E HA -0.077 4.273 4.350 -0.001 0.000 0.194 220 E C 1.543 178.128 176.600 -0.026 0.000 0.994 220 E CA 1.604 57.988 56.400 -0.026 0.000 0.801 220 E CB -0.520 29.163 29.700 -0.027 0.000 0.743 220 E HN 0.240 nan 8.360 nan 0.000 0.453 221 A N -0.594 122.204 122.820 -0.037 0.000 2.259 221 A HA 0.370 4.689 4.320 -0.001 0.000 0.208 221 A C 1.545 179.114 177.584 -0.026 0.000 1.201 221 A CA 0.727 52.744 52.037 -0.034 0.000 0.824 221 A CB -0.841 18.131 19.000 -0.048 0.000 0.838 221 A HN 0.476 nan 8.150 nan 0.000 0.485 222 G N -1.127 107.662 108.800 -0.020 0.000 2.221 222 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.265 222 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.265 222 G C 0.266 175.167 174.900 0.002 0.000 1.041 222 G CA 0.146 45.243 45.100 -0.004 0.000 0.807 222 G HN 0.581 nan 8.290 nan 0.000 0.502 223 C N -1.063 118.229 119.300 -0.014 0.000 2.652 223 C HA 0.353 4.812 4.460 -0.001 0.000 0.412 223 C C 1.851 176.868 174.990 0.044 0.000 1.294 223 C CA 0.353 59.366 59.018 -0.008 0.000 2.127 223 C CB 0.249 27.963 27.740 -0.044 0.000 2.691 223 C HN 0.490 nan 8.230 nan 0.000 0.615 224 Y N 1.241 121.472 120.300 -0.115 0.000 2.243 224 Y HA 0.141 4.690 4.550 -0.001 0.000 0.293 224 Y C 0.712 176.663 175.900 0.085 0.000 1.124 224 Y CA 1.683 59.730 58.100 -0.089 0.000 1.159 224 Y CB 0.206 38.505 38.460 -0.269 0.000 1.008 224 Y HN 0.854 nan 8.280 nan 0.000 0.527 225 W N -1.778 119.575 121.300 0.087 0.000 3.074 225 W HA 0.473 5.132 4.660 -0.001 0.000 0.332 225 W C -2.532 174.068 176.519 0.135 0.000 1.253 225 W CA -2.521 54.854 57.345 0.050 0.000 1.180 225 W CB 0.024 29.509 29.460 0.041 0.000 1.445 225 W HN -0.216 nan 8.180 nan 0.000 0.573 226 F N 3.393 123.547 119.950 0.340 0.000 2.430 226 F HA 0.470 4.996 4.527 -0.001 0.000 0.362 226 F C -0.404 175.454 175.800 0.097 0.000 1.103 226 F CA -2.002 56.117 58.000 0.198 0.000 1.045 226 F CB 1.003 40.059 39.000 0.093 0.000 1.276 226 F HN 0.592 nan 8.300 nan 0.000 0.444 227 E N 4.451 124.856 120.200 0.341 0.000 2.216 227 E HA 0.210 4.559 4.350 -0.001 0.000 0.279 227 E C -0.223 176.357 176.600 -0.034 0.000 0.997 227 E CA -0.200 56.193 56.400 -0.011 0.000 0.817 227 E CB 0.685 30.410 29.700 0.041 0.000 1.096 227 E HN 0.678 nan 8.360 nan 0.000 0.393 228 E N 3.020 123.155 120.200 -0.110 0.000 2.183 228 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 228 E C -1.785 174.720 176.600 -0.157 0.000 1.364 228 E CA 0.109 56.467 56.400 -0.071 0.000 0.700 228 E CB -0.374 29.297 29.700 -0.048 0.000 1.106 228 E HN 0.560 nan 8.360 nan 0.000 0.347 229 P HA -0.105 nan 4.420 nan 0.000 0.220 229 P C 0.581 177.637 177.300 -0.406 0.000 1.148 229 P CA 1.270 63.889 63.100 -0.801 0.000 0.803 229 P CB 0.406 31.186 31.700 -1.533 0.000 0.782 230 L N -2.195 118.827 121.223 -0.334 0.000 2.341 230 L HA 0.358 4.697 4.340 -0.001 0.000 0.254 230 L C 0.425 177.295 176.870 0.001 0.000 1.040 230 L CA -1.323 53.394 54.840 -0.206 0.000 0.837 230 L CB 1.715 43.546 42.059 -0.379 0.000 1.425 230 L HN -0.306 nan 8.230 nan 0.000 0.414 231 S N 0.802 116.526 115.700 0.039 0.000 2.642 231 S HA -0.010 4.460 4.470 -0.001 0.000 0.308 231 S C 1.306 176.017 174.600 0.185 0.000 1.255 231 S CA -0.180 58.072 58.200 0.087 0.000 1.057 231 S CB 0.076 63.315 63.200 0.066 0.000 0.785 231 S HN 0.544 nan 8.310 nan 0.000 0.500 232 I N 1.366 122.011 120.570 0.126 0.000 2.700 232 I HA -0.054 4.116 4.170 -0.001 0.000 0.261 232 I C 1.050 177.240 176.117 0.122 0.000 1.219 232 I CA 1.190 62.554 61.300 0.106 0.000 1.463 232 I CB -0.317 37.676 38.000 -0.012 0.000 1.092 232 I HN 0.432 nan 8.210 nan 0.000 0.452 233 D N 1.102 121.557 120.400 0.092 0.000 2.347 233 D HA -0.063 4.576 4.640 -0.001 0.000 0.213 233 D C 0.386 176.711 176.300 0.041 0.000 0.985 233 D CA 0.929 54.962 54.000 0.055 0.000 0.879 233 D CB -0.067 40.760 40.800 0.044 0.000 0.919 233 D HN 0.420 nan 8.370 nan 0.000 0.526 234 D N 0.609 121.065 120.400 0.093 0.000 2.505 234 D HA 0.140 4.780 4.640 -0.001 0.000 0.242 234 D C 1.349 177.701 176.300 0.087 0.000 1.136 234 D CA -0.304 53.734 54.000 0.063 0.000 0.954 234 D CB -0.091 40.742 40.800 0.056 0.000 1.002 234 D HN -0.010 nan 8.370 nan 0.000 0.512 235 I N 1.178 121.664 120.570 -0.139 0.000 2.226 235 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 235 I C 2.089 178.103 176.117 -0.171 0.000 1.100 235 I CA 0.787 61.837 61.300 -0.418 0.000 1.374 235 I CB 0.062 37.685 38.000 -0.628 0.000 1.057 235 I HN 0.314 nan 8.210 nan 0.000 0.413 236 E N 1.576 121.715 120.200 -0.102 0.000 2.110 236 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 236 E C 2.137 178.718 176.600 -0.032 0.000 0.988 236 E CA 1.613 57.977 56.400 -0.061 0.000 0.804 236 E CB -0.472 29.198 29.700 -0.049 0.000 0.745 236 E HN 0.400 nan 8.360 nan 0.000 0.458 237 G N -0.352 108.434 108.800 -0.024 0.000 2.408 237 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 237 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 237 G C 1.413 176.256 174.900 -0.095 0.000 1.150 237 G CA 0.954 46.005 45.100 -0.081 0.000 0.776 237 G HN 0.377 nan 8.290 nan 0.000 0.542 238 H N -0.081 118.946 119.070 -0.071 0.000 2.389 238 H HA -0.015 4.540 4.556 -0.001 0.000 0.299 238 H C 2.657 177.968 175.328 -0.027 0.000 1.081 238 H CA 1.249 57.278 56.048 -0.032 0.000 1.345 238 H CB 0.103 29.910 29.762 0.075 0.000 1.393 238 H HN 0.298 nan 8.280 nan 0.000 0.520 239 R N 1.116 121.659 120.500 0.073 0.000 2.091 239 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 239 R C 2.348 178.655 176.300 0.013 0.000 1.136 239 R CA 1.182 57.299 56.100 0.028 0.000 0.959 239 R CB -0.218 30.076 30.300 -0.009 0.000 0.856 239 R HN 0.222 nan 8.270 nan 0.000 0.437 240 I N 0.936 121.499 120.570 -0.011 0.000 2.208 240 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 240 I C 2.252 178.360 176.117 -0.015 0.000 1.097 240 I CA 1.294 62.580 61.300 -0.024 0.000 1.363 240 I CB -0.197 37.770 38.000 -0.055 0.000 1.051 240 I HN 0.247 nan 8.210 nan 0.000 0.413 241 L N 0.009 121.219 121.223 -0.023 0.000 2.056 241 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 241 L C 2.755 179.648 176.870 0.039 0.000 1.078 241 L CA 1.251 56.094 54.840 0.005 0.000 0.749 241 L CB -0.571 41.477 42.059 -0.020 0.000 0.901 241 L HN 0.203 nan 8.230 nan 0.000 0.433 242 R N 0.570 121.097 120.500 0.044 0.000 2.096 242 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 242 R C 2.170 178.494 176.300 0.039 0.000 1.127 242 R CA 1.310 57.442 56.100 0.053 0.000 0.968 242 R CB -0.214 30.124 30.300 0.064 0.000 0.861 242 R HN 0.327 nan 8.270 nan 0.000 0.440 243 A N 0.442 123.279 122.820 0.029 0.000 2.216 243 A HA -0.095 4.225 4.320 -0.001 0.000 0.214 243 A C 1.564 179.161 177.584 0.021 0.000 1.160 243 A CA 0.747 52.797 52.037 0.022 0.000 0.725 243 A CB -0.130 18.878 19.000 0.014 0.000 0.784 243 A HN 0.349 nan 8.150 nan 0.000 0.472 244 Q N -1.059 118.756 119.800 0.025 0.000 2.436 244 Q HA 0.047 4.387 4.340 -0.001 0.000 0.209 244 Q C 1.368 177.382 176.000 0.025 0.000 0.965 244 Q CA 0.795 56.612 55.803 0.025 0.000 0.910 244 Q CB -0.616 28.140 28.738 0.030 0.000 0.980 244 Q HN 1.007 nan 8.270 nan 0.000 0.491 245 G N 1.940 110.756 108.800 0.027 0.000 2.176 245 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.252 245 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.252 245 G C 0.400 175.314 174.900 0.022 0.000 1.024 245 G CA 0.721 45.835 45.100 0.023 0.000 0.755 245 G HN 0.506 nan 8.290 nan 0.000 0.507 246 T N -2.469 112.102 114.554 0.028 0.000 2.816 246 T HA 0.612 4.961 4.350 -0.001 0.000 0.282 246 T C -0.797 173.914 174.700 0.019 0.000 0.993 246 T CA -0.777 61.337 62.100 0.023 0.000 0.994 246 T CB 1.717 70.602 68.868 0.028 0.000 1.025 246 T HN -0.068 nan 8.240 nan 0.000 0.529 247 P HA 0.219 nan 4.420 nan 0.000 0.245 247 P C -0.476 176.817 177.300 -0.012 0.000 1.212 247 P CA -0.091 63.009 63.100 -0.001 0.000 0.774 247 P CB 0.015 31.715 31.700 0.000 0.000 0.999 248 V N 1.184 121.105 119.914 0.012 0.000 2.432 248 V HA 0.182 4.302 4.120 -0.001 0.000 0.275 248 V C 0.873 177.002 176.094 0.059 0.000 1.043 248 V CA -0.595 61.724 62.300 0.032 0.000 0.925 248 V CB 0.818 32.679 31.823 0.063 0.000 0.985 248 V HN 0.017 nan 8.190 nan 0.000 0.466 249 R N 4.447 124.973 120.500 0.043 0.000 2.438 249 R HA 0.391 4.731 4.340 -0.001 0.000 0.287 249 R C -0.529 175.845 176.300 0.124 0.000 1.077 249 R CA -0.519 55.613 56.100 0.054 0.000 1.034 249 R CB 0.574 30.880 30.300 0.009 0.000 0.993 249 R HN 0.479 nan 8.270 nan 0.000 0.459 250 I N 2.451 123.067 120.570 0.077 0.000 2.371 250 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 250 I C 0.340 176.426 176.117 -0.052 0.000 1.028 250 I CA -0.246 61.087 61.300 0.056 0.000 1.345 250 I CB 0.771 38.819 38.000 0.080 0.000 1.407 250 I HN 0.655 nan 8.210 nan 0.000 0.501 251 A N 4.824 127.541 122.820 -0.171 0.000 2.371 251 A HA 0.827 5.146 4.320 -0.001 0.000 0.311 251 A C -0.222 177.163 177.584 -0.333 0.000 1.068 251 A CA -0.484 51.312 52.037 -0.401 0.000 0.744 251 A CB 1.945 20.329 19.000 -1.026 0.000 1.239 251 A HN 0.678 nan 8.150 nan 0.000 0.435 252 T N -0.269 114.093 114.554 -0.320 0.000 2.802 252 T HA 0.648 4.997 4.350 -0.001 0.000 0.311 252 T C 0.306 174.873 174.700 -0.222 0.000 1.405 252 T CA 0.642 62.564 62.100 -0.298 0.000 1.016 252 T CB 1.382 70.035 68.868 -0.357 0.000 1.352 252 T HN 2.126 nan 8.240 nan 0.000 0.498 253 G N 1.482 110.173 108.800 -0.182 0.000 4.080 253 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.219 253 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.219 253 G C 0.761 175.614 174.900 -0.078 0.000 0.843 253 G CA 0.817 45.934 45.100 0.029 0.000 0.856 253 G HN 0.848 nan 8.290 nan 0.000 0.616 254 E N 0.752 120.816 120.200 -0.225 0.000 2.209 254 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 254 E C 1.244 177.607 176.600 -0.396 0.000 0.993 254 E CA 1.396 57.551 56.400 -0.408 0.000 0.819 254 E CB -0.296 28.906 29.700 -0.830 0.000 0.745 254 E HN 0.503 nan 8.360 nan 0.000 0.477 255 N N 0.002 118.505 118.700 -0.329 0.000 2.234 255 N HA 0.263 5.003 4.740 -0.001 0.000 0.227 255 N C -0.897 174.414 175.510 -0.333 0.000 1.151 255 N CA -0.276 52.608 53.050 -0.277 0.000 0.865 255 N CB 0.737 39.157 38.487 -0.112 0.000 1.066 255 N HN 0.031 nan 8.380 nan 0.000 0.515 256 L N 0.644 121.580 121.223 -0.478 0.000 2.331 256 L HA 0.495 4.835 4.340 -0.001 0.000 0.275 256 L C -1.033 175.531 176.870 -0.508 0.000 1.022 256 L CA -0.875 53.683 54.840 -0.470 0.000 0.812 256 L CB 1.011 42.572 42.059 -0.830 0.000 1.257 256 L HN 0.053 nan 8.230 nan 0.000 0.435 257 Y N 0.201 120.455 120.300 -0.077 0.000 2.462 257 Y HA 0.483 5.032 4.550 -0.001 0.000 0.346 257 Y C 0.436 176.394 175.900 0.096 0.000 0.976 257 Y CA -0.429 57.709 58.100 0.064 0.000 1.044 257 Y CB 2.271 40.742 38.460 0.019 0.000 1.230 257 Y HN 0.798 nan 8.280 nan 0.000 0.455 258 T N -1.010 113.741 114.554 0.329 0.000 0.541 258 T HA -0.243 4.106 4.350 -0.001 0.000 0.774 258 T C 0.750 175.603 174.700 0.254 0.000 0.992 258 T CA 0.567 62.816 62.100 0.248 0.000 4.077 258 T CB -0.153 68.842 68.868 0.212 0.000 2.303 258 T HN 1.050 nan 8.240 nan 0.000 0.398 259 R N 2.144 122.718 120.500 0.123 0.000 2.241 259 R HA -0.096 4.243 4.340 -0.001 0.000 0.224 259 R C 1.803 178.196 176.300 0.155 0.000 1.101 259 R CA 2.117 58.300 56.100 0.139 0.000 0.995 259 R CB -0.842 29.448 30.300 -0.018 0.000 0.870 259 R HN 0.813 nan 8.270 nan 0.000 0.463 260 N N 1.478 120.247 118.700 0.115 0.000 2.188 260 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 260 N C 1.869 177.420 175.510 0.068 0.000 1.018 260 N CA 1.332 54.443 53.050 0.100 0.000 0.858 260 N CB -0.112 38.453 38.487 0.130 0.000 0.989 260 N HN 0.365 nan 8.380 nan 0.000 0.426 261 A N 0.384 123.205 122.820 0.002 0.000 1.930 261 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 261 A C 1.629 179.078 177.584 -0.225 0.000 1.175 261 A CA 0.997 52.937 52.037 -0.161 0.000 0.627 261 A CB -0.698 18.063 19.000 -0.400 0.000 0.815 261 A HN 0.206 nan 8.150 nan 0.000 0.443 262 F N 0.091 120.054 119.950 0.023 0.000 2.206 262 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 262 F C 2.173 178.006 175.800 0.056 0.000 1.090 262 F CA 1.285 59.287 58.000 0.003 0.000 1.323 262 F CB -0.612 38.353 39.000 -0.059 0.000 1.028 262 F HN 0.315 nan 8.300 nan 0.000 0.492 263 N N 0.379 119.189 118.700 0.182 0.000 2.166 263 N HA -0.184 4.556 4.740 -0.001 0.000 0.186 263 N C 1.392 176.958 175.510 0.094 0.000 1.019 263 N CA 1.626 54.747 53.050 0.119 0.000 0.856 263 N CB -0.247 38.291 38.487 0.085 0.000 0.993 263 N HN 0.042 nan 8.380 nan 0.000 0.426 264 D N -0.860 119.587 120.400 0.078 0.000 2.144 264 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 264 D C 1.441 177.745 176.300 0.006 0.000 0.984 264 D CA 0.956 54.973 54.000 0.029 0.000 0.834 264 D CB -0.363 40.437 40.800 0.000 0.000 0.955 264 D HN 0.399 nan 8.370 nan 0.000 0.465 265 Y N 0.885 121.137 120.300 -0.078 0.000 2.200 265 Y HA -0.056 4.494 4.550 -0.001 0.000 0.290 265 Y C 2.431 178.321 175.900 -0.017 0.000 1.137 265 Y CA 0.575 58.629 58.100 -0.076 0.000 1.163 265 Y CB -0.330 38.054 38.460 -0.126 0.000 0.988 265 Y HN -0.038 nan 8.280 nan 0.000 0.518 266 I N -0.436 120.237 120.570 0.171 0.000 2.179 266 I HA -0.350 3.819 4.170 -0.001 0.000 0.242 266 I C 2.350 178.508 176.117 0.067 0.000 1.088 266 I CA 1.417 62.785 61.300 0.113 0.000 1.357 266 I CB -0.403 37.662 38.000 0.108 0.000 1.051 266 I HN 0.117 nan 8.210 nan 0.000 0.409 267 R N 0.686 121.215 120.500 0.050 0.000 2.127 267 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 267 R C 1.263 177.567 176.300 0.007 0.000 1.134 267 R CA 1.188 57.303 56.100 0.026 0.000 0.975 267 R CB -0.246 30.064 30.300 0.016 0.000 0.865 267 R HN 0.427 nan 8.270 nan 0.000 0.447 268 N N 0.670 119.362 118.700 -0.013 0.000 2.251 268 N HA -0.014 4.726 4.740 -0.001 0.000 0.217 268 N C -0.802 174.699 175.510 -0.015 0.000 1.124 268 N CA 0.252 53.279 53.050 -0.037 0.000 0.843 268 N CB 0.733 39.157 38.487 -0.104 0.000 1.024 268 N HN 0.060 nan 8.380 nan 0.000 0.501 269 D N 0.064 120.476 120.400 0.019 0.000 2.772 269 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 269 D C 0.360 176.688 176.300 0.047 0.000 1.143 269 D CA 0.713 54.735 54.000 0.037 0.000 0.700 269 D CB -1.168 39.648 40.800 0.027 0.000 1.076 269 D HN 0.417 nan 8.370 nan 0.000 0.430 270 A N -0.141 122.718 122.820 0.065 0.000 2.508 270 A HA 0.516 4.835 4.320 -0.001 0.000 0.257 270 A C 0.631 178.341 177.584 0.209 0.000 1.226 270 A CA -0.180 51.916 52.037 0.098 0.000 0.947 270 A CB 0.805 19.780 19.000 -0.043 0.000 1.079 270 A HN 0.340 nan 8.150 nan 0.000 0.531 271 I N -1.409 119.259 120.570 0.163 0.000 2.752 271 I HA 0.343 4.513 4.170 -0.001 0.000 0.295 271 I C -0.908 175.253 176.117 0.074 0.000 1.219 271 I CA -0.589 60.786 61.300 0.125 0.000 1.030 271 I CB 1.996 40.068 38.000 0.121 0.000 1.259 271 I HN 0.032 nan 8.210 nan 0.000 0.423 272 D N 4.269 124.689 120.400 0.035 0.000 2.463 272 D HA 0.186 4.826 4.640 -0.001 0.000 0.237 272 D C -0.243 176.054 176.300 -0.006 0.000 1.013 272 D CA 1.032 55.047 54.000 0.025 0.000 0.910 272 D CB 1.178 41.990 40.800 0.020 0.000 1.080 272 D HN 0.160 nan 8.370 nan 0.000 0.498 273 V N 2.440 122.308 119.914 -0.076 0.000 2.409 273 V HA 0.242 4.361 4.120 -0.001 0.000 0.290 273 V C -0.610 175.366 176.094 -0.197 0.000 1.017 273 V CA -0.697 61.509 62.300 -0.156 0.000 0.841 273 V CB 1.968 33.613 31.823 -0.297 0.000 1.003 273 V HN -0.069 nan 8.190 nan 0.000 0.426 274 L N 4.920 126.064 121.223 -0.133 0.000 2.290 274 L HA 0.427 4.766 4.340 -0.001 0.000 0.284 274 L C 0.957 177.703 176.870 -0.207 0.000 1.078 274 L CA 0.691 55.458 54.840 -0.121 0.000 0.815 274 L CB 0.947 42.905 42.059 -0.168 0.000 1.162 274 L HN 0.636 nan 8.230 nan 0.000 0.435 275 Q N 2.672 122.363 119.800 -0.182 0.000 2.186 275 Q HA 0.384 4.723 4.340 -0.001 0.000 0.241 275 Q C 0.178 176.135 176.000 -0.071 0.000 0.849 275 Q CA -0.448 55.225 55.803 -0.217 0.000 1.053 275 Q CB 0.831 29.428 28.738 -0.236 0.000 1.146 275 Q HN 0.781 nan 8.270 nan 0.000 0.475 276 A N 1.724 124.459 122.820 -0.141 0.000 2.567 276 A HA -0.022 4.297 4.320 -0.001 0.000 0.240 276 A C -0.119 177.606 177.584 0.234 0.000 1.053 276 A CA 0.210 52.222 52.037 -0.042 0.000 0.755 276 A CB 0.142 18.867 19.000 -0.459 0.000 0.978 276 A HN 0.199 nan 8.150 nan 0.000 0.507 277 D N 2.330 122.826 120.400 0.160 0.000 2.198 277 D HA 0.478 5.117 4.640 -0.001 0.000 0.245 277 D C 1.062 177.485 176.300 0.205 0.000 1.079 277 D CA 0.296 54.424 54.000 0.212 0.000 0.854 277 D CB 1.569 42.514 40.800 0.241 0.000 1.148 277 D HN 0.456 nan 8.370 nan 0.000 0.456 278 A N 2.869 125.830 122.820 0.234 0.000 2.076 278 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 278 A C 1.805 179.489 177.584 0.166 0.000 1.160 278 A CA 1.862 54.000 52.037 0.168 0.000 0.653 278 A CB -0.398 18.694 19.000 0.153 0.000 0.801 278 A HN 0.577 nan 8.150 nan 0.000 0.455 279 S N -1.894 113.913 115.700 0.178 0.000 2.575 279 S HA 0.204 4.673 4.470 -0.001 0.000 0.215 279 S C 1.413 176.142 174.600 0.215 0.000 0.966 279 S CA 0.284 58.593 58.200 0.182 0.000 0.911 279 S CB 0.067 63.367 63.200 0.166 0.000 0.780 279 S HN 0.636 nan 8.310 nan 0.000 0.514 280 R N -0.137 120.492 120.500 0.216 0.000 2.428 280 R HA 0.439 4.779 4.340 -0.001 0.000 0.193 280 R C 2.035 178.484 176.300 0.248 0.000 0.852 280 R CA 0.672 56.923 56.100 0.252 0.000 1.055 280 R CB -0.275 30.131 30.300 0.178 0.000 1.343 280 R HN 0.352 nan 8.270 nan 0.000 0.655 281 A N 0.268 123.186 122.820 0.164 0.000 2.208 281 A HA 0.313 4.633 4.320 -0.001 0.000 0.209 281 A C 1.275 179.035 177.584 0.294 0.000 1.161 281 A CA 1.225 53.372 52.037 0.183 0.000 0.782 281 A CB 0.182 19.264 19.000 0.137 0.000 0.816 281 A HN 0.471 nan 8.150 nan 0.000 0.477 282 G N -3.349 105.632 108.800 0.303 0.000 3.658 282 G HA2 0.489 4.449 3.960 -0.001 0.000 0.220 282 G HA3 0.489 4.449 3.960 -0.001 0.000 0.220 282 G C 0.714 175.897 174.900 0.472 0.000 0.917 282 G CA 0.527 45.899 45.100 0.454 0.000 0.865 282 G HN 2.027 nan 8.290 nan 0.000 0.652 283 G N -0.766 108.201 108.800 0.279 0.000 2.355 283 G HA2 0.197 4.156 3.960 -0.001 0.000 0.619 283 G HA3 0.197 4.156 3.960 -0.001 0.000 0.619 283 G C 0.668 175.635 174.900 0.112 0.000 1.337 283 G CA -0.175 45.078 45.100 0.255 0.000 0.993 283 G HN 0.655 nan 8.290 nan 0.000 0.599 284 I N 0.415 121.013 120.570 0.046 0.000 2.264 284 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 284 I C 3.018 179.006 176.117 -0.215 0.000 1.111 284 I CA 2.272 63.441 61.300 -0.218 0.000 1.382 284 I CB -0.351 37.281 38.000 -0.614 0.000 1.060 284 I HN 0.686 nan 8.210 nan 0.000 0.418 285 T N -0.379 114.214 114.554 0.064 0.000 2.708 285 T HA -0.235 4.115 4.350 -0.001 0.000 0.266 285 T C 1.808 176.365 174.700 -0.238 0.000 1.037 285 T CA 1.661 63.793 62.100 0.052 0.000 1.146 285 T CB -0.182 68.772 68.868 0.144 0.000 0.865 285 T HN 0.284 nan 8.240 nan 0.000 0.435 286 E N 1.051 121.082 120.200 -0.280 0.000 2.107 286 E HA 0.118 4.467 4.350 -0.001 0.000 0.191 286 E C 2.217 178.641 176.600 -0.294 0.000 0.982 286 E CA 0.995 57.191 56.400 -0.341 0.000 0.809 286 E CB -0.453 29.127 29.700 -0.199 0.000 0.756 286 E HN 0.413 nan 8.360 nan 0.000 0.459 287 A N 0.406 123.069 122.820 -0.261 0.000 1.969 287 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 287 A C 2.199 179.394 177.584 -0.649 0.000 1.169 287 A CA 1.098 52.872 52.037 -0.438 0.000 0.635 287 A CB -0.693 18.146 19.000 -0.268 0.000 0.810 287 A HN 0.327 nan 8.150 nan 0.000 0.445 288 L N -0.782 120.157 121.223 -0.474 0.000 2.043 288 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 288 L C 3.069 179.711 176.870 -0.381 0.000 1.075 288 L CA 1.270 55.853 54.840 -0.428 0.000 0.752 288 L CB -0.450 41.431 42.059 -0.297 0.000 0.891 288 L HN 0.457 nan 8.230 nan 0.000 0.432 289 A N -0.100 122.519 122.820 -0.335 0.000 1.897 289 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 289 A C 2.188 179.592 177.584 -0.300 0.000 1.181 289 A CA 1.232 53.108 52.037 -0.268 0.000 0.620 289 A CB -0.545 18.307 19.000 -0.247 0.000 0.821 289 A HN 0.347 nan 8.150 nan 0.000 0.443 290 I N -0.675 119.652 120.570 -0.405 0.000 2.226 290 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 290 I C 2.814 178.618 176.117 -0.522 0.000 1.100 290 I CA 1.458 62.486 61.300 -0.453 0.000 1.374 290 I CB -0.243 37.406 38.000 -0.585 0.000 1.057 290 I HN 0.403 nan 8.210 nan 0.000 0.413 291 S N 0.658 115.885 115.700 -0.789 0.000 2.370 291 S HA -0.191 4.278 4.470 -0.001 0.000 0.226 291 S C 2.182 176.721 174.600 -0.102 0.000 1.033 291 S CA 1.501 59.382 58.200 -0.532 0.000 1.011 291 S CB -0.183 62.547 63.200 -0.782 0.000 0.852 291 S HN 0.475 nan 8.310 nan 0.000 0.457 292 A N 0.442 123.149 122.820 -0.187 0.000 1.930 292 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 292 A C 2.384 179.916 177.584 -0.087 0.000 1.175 292 A CA 1.797 53.767 52.037 -0.112 0.000 0.627 292 A CB -0.904 18.015 19.000 -0.134 0.000 0.815 292 A HN 0.564 nan 8.150 nan 0.000 0.443 293 S N -0.024 115.612 115.700 -0.107 0.000 2.383 293 S HA 0.014 4.484 4.470 -0.001 0.000 0.227 293 S C 2.274 176.852 174.600 -0.037 0.000 1.026 293 S CA 0.999 59.157 58.200 -0.070 0.000 0.981 293 S CB -0.369 62.789 63.200 -0.069 0.000 0.818 293 S HN 0.771 nan 8.310 nan 0.000 0.472 294 A N 1.713 124.517 122.820 -0.027 0.000 1.877 294 A HA 0.094 4.413 4.320 -0.001 0.000 0.216 294 A C 2.358 179.997 177.584 0.091 0.000 1.186 294 A CA 1.703 53.763 52.037 0.037 0.000 0.620 294 A CB -1.086 17.924 19.000 0.016 0.000 0.822 294 A HN 0.512 nan 8.150 nan 0.000 0.443 295 A N -0.689 122.207 122.820 0.127 0.000 1.930 295 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 295 A C 2.415 179.891 177.584 -0.180 0.000 1.175 295 A CA 1.944 53.977 52.037 -0.006 0.000 0.627 295 A CB -0.833 18.082 19.000 -0.141 0.000 0.815 295 A HN 0.442 nan 8.150 nan 0.000 0.443 296 S N -0.082 115.528 115.700 -0.150 0.000 2.383 296 S HA -0.058 4.412 4.470 -0.001 0.000 0.229 296 S C 1.978 176.419 174.600 -0.265 0.000 1.030 296 S CA 1.131 59.208 58.200 -0.204 0.000 1.002 296 S CB -0.345 62.795 63.200 -0.100 0.000 0.829 296 S HN 0.789 nan 8.310 nan 0.000 0.467 297 A N 0.057 122.802 122.820 -0.126 0.000 2.259 297 A HA 0.182 4.502 4.320 -0.001 0.000 0.208 297 A C 0.206 177.820 177.584 0.050 0.000 1.201 297 A CA 0.174 52.203 52.037 -0.013 0.000 0.824 297 A CB -0.719 18.307 19.000 0.044 0.000 0.838 297 A HN 0.616 nan 8.150 nan 0.000 0.485 298 H N -2.498 116.604 119.070 0.053 0.000 2.839 298 H HA -0.134 4.421 4.556 -0.001 0.000 0.298 298 H C -0.173 175.200 175.328 0.075 0.000 1.224 298 H CA 0.895 56.977 56.048 0.057 0.000 1.144 298 H CB -2.280 27.506 29.762 0.041 0.000 1.372 298 H HN 0.497 nan 8.280 nan 0.000 0.408 299 L N -1.022 120.278 121.223 0.128 0.000 2.260 299 L HA 0.896 5.236 4.340 -0.001 0.000 0.265 299 L C 0.623 177.589 176.870 0.161 0.000 1.015 299 L CA -0.957 53.956 54.840 0.122 0.000 0.826 299 L CB 1.505 43.615 42.059 0.086 0.000 1.373 299 L HN 0.222 nan 8.230 nan 0.000 0.450 300 A N -0.498 122.379 122.820 0.095 0.000 2.354 300 A HA 0.602 4.921 4.320 -0.001 0.000 0.321 300 A C -2.095 175.362 177.584 -0.212 0.000 1.125 300 A CA -0.297 51.763 52.037 0.039 0.000 0.799 300 A CB 1.253 20.321 19.000 0.114 0.000 1.293 300 A HN 0.665 nan 8.150 nan 0.000 0.452 301 W N 2.257 123.004 121.300 -0.921 0.000 2.532 301 W HA 0.631 5.290 4.660 -0.001 0.000 0.321 301 W C -1.403 174.927 176.519 -0.315 0.000 1.037 301 W CA -0.658 56.331 57.345 -0.594 0.000 1.220 301 W CB 1.399 30.466 29.460 -0.655 0.000 1.361 301 W HN 0.558 nan 8.180 nan 0.000 0.468 302 N N 8.326 126.589 118.700 -0.728 0.000 2.577 302 N HA 0.236 4.975 4.740 -0.001 0.000 0.275 302 N C -2.884 172.205 175.510 -0.701 0.000 1.091 302 N CA -1.203 51.506 53.050 -0.569 0.000 0.843 302 N CB 2.351 40.856 38.487 0.030 0.000 1.295 302 N HN 0.187 nan 8.380 nan 0.000 0.530 303 P HA 0.004 nan 4.420 nan 0.000 0.274 303 P C -0.214 176.946 177.300 -0.233 0.000 1.231 303 P CA 0.015 62.774 63.100 -0.568 0.000 0.790 303 P CB 0.945 32.395 31.700 -0.416 0.000 0.951 304 H N 2.012 120.972 119.070 -0.184 0.000 2.848 304 H HA 0.075 4.630 4.556 -0.001 0.000 0.341 304 H C 0.466 175.721 175.328 -0.121 0.000 1.060 304 H CA 1.082 57.065 56.048 -0.108 0.000 1.444 304 H CB 0.627 30.348 29.762 -0.069 0.000 1.446 304 H HN 0.451 nan 8.280 nan 0.000 0.583 305 T N 2.119 116.323 114.554 -0.582 0.000 3.058 305 T HA 0.086 4.435 4.350 -0.001 0.000 0.278 305 T C 0.260 174.676 174.700 -0.474 0.000 0.974 305 T CA -0.516 61.322 62.100 -0.436 0.000 0.893 305 T CB -0.529 68.002 68.868 -0.561 0.000 1.138 305 T HN 0.296 nan 8.240 nan 0.000 0.529 306 F N 2.860 122.238 119.950 -0.954 0.000 2.468 306 F HA 0.579 5.106 4.527 -0.001 0.000 0.356 306 F C 0.925 176.572 175.800 -0.255 0.000 1.167 306 F CA -0.088 57.580 58.000 -0.553 0.000 1.135 306 F CB 0.337 39.030 39.000 -0.512 0.000 1.197 306 F HN 0.220 nan 8.300 nan 0.000 0.569 307 N N 1.829 120.364 118.700 -0.275 0.000 2.425 307 N HA 0.050 4.790 4.740 -0.001 0.000 0.317 307 N C -1.694 173.665 175.510 -0.251 0.000 0.662 307 N CA 0.500 53.456 53.050 -0.157 0.000 0.791 307 N CB 0.233 38.721 38.487 0.001 0.000 2.252 307 N HN 0.567 nan 8.380 nan 0.000 1.331 308 D N -1.210 119.047 120.400 -0.240 0.000 2.665 308 D HA 0.204 4.843 4.640 -0.001 0.000 0.287 308 D C 0.048 176.207 176.300 -0.234 0.000 1.266 308 D CA -0.688 53.178 54.000 -0.224 0.000 0.830 308 D CB 0.464 41.195 40.800 -0.116 0.000 1.356 308 D HN -0.014 nan 8.370 nan 0.000 0.437 309 I N 0.242 120.677 120.570 -0.225 0.000 2.830 309 I HA 0.075 4.245 4.170 -0.001 0.000 0.263 309 I C 1.360 177.484 176.117 0.010 0.000 1.230 309 I CA 0.883 62.065 61.300 -0.198 0.000 1.480 309 I CB -0.276 37.551 38.000 -0.289 0.000 1.095 309 I HN 0.534 nan 8.210 nan 0.000 0.455 310 I N -0.183 120.434 120.570 0.078 0.000 2.233 310 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 310 I C 2.481 178.680 176.117 0.137 0.000 1.093 310 I CA 1.662 63.096 61.300 0.223 0.000 1.380 310 I CB -0.875 37.239 38.000 0.190 0.000 1.067 310 I HN 0.338 nan 8.210 nan 0.000 0.413 311 T N -0.994 113.593 114.554 0.055 0.000 2.788 311 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 311 T C 1.895 176.611 174.700 0.027 0.000 1.044 311 T CA 1.076 63.205 62.100 0.048 0.000 1.139 311 T CB -0.930 67.950 68.868 0.020 0.000 0.867 311 T HN 0.098 nan 8.240 nan 0.000 0.454 312 V N 2.487 122.366 119.914 -0.058 0.000 2.233 312 V HA -0.148 3.971 4.120 -0.001 0.000 0.247 312 V C 3.299 179.506 176.094 0.188 0.000 1.050 312 V CA 2.025 64.303 62.300 -0.037 0.000 1.010 312 V CB -1.509 30.116 31.823 -0.330 0.000 0.637 312 V HN 0.717 nan 8.190 nan 0.000 0.444 313 A N -0.405 122.531 122.820 0.193 0.000 1.902 313 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 313 A C 2.405 180.146 177.584 0.262 0.000 1.181 313 A CA 2.079 54.246 52.037 0.217 0.000 0.623 313 A CB -0.814 18.416 19.000 0.382 0.000 0.818 313 A HN 0.599 nan 8.150 nan 0.000 0.443 314 A N 0.401 123.361 122.820 0.233 0.000 1.877 314 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 314 A C 1.890 179.610 177.584 0.226 0.000 1.186 314 A CA 1.977 54.135 52.037 0.202 0.000 0.620 314 A CB -0.840 18.246 19.000 0.142 0.000 0.822 314 A HN 0.657 nan 8.150 nan 0.000 0.443 315 N N -0.663 118.186 118.700 0.249 0.000 2.244 315 N HA -0.084 4.656 4.740 -0.001 0.000 0.183 315 N C 1.502 177.225 175.510 0.355 0.000 1.016 315 N CA 1.065 54.316 53.050 0.336 0.000 0.866 315 N CB -0.189 38.483 38.487 0.308 0.000 0.980 315 N HN 0.378 nan 8.380 nan 0.000 0.430 316 L N 0.700 122.063 121.223 0.234 0.000 2.093 316 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 316 L C 1.846 178.648 176.870 -0.114 0.000 1.085 316 L CA 1.733 56.471 54.840 -0.170 0.000 0.755 316 L CB -0.669 41.174 42.059 -0.360 0.000 0.904 316 L HN 0.343 nan 8.230 nan 0.000 0.435 317 H N -0.870 118.222 119.070 0.037 0.000 2.319 317 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 317 H C 2.345 177.736 175.328 0.105 0.000 1.092 317 H CA 2.067 58.164 56.048 0.081 0.000 1.302 317 H CB -0.078 29.727 29.762 0.071 0.000 1.373 317 H HN 0.341 nan 8.280 nan 0.000 0.497 318 L N 0.298 121.672 121.223 0.252 0.000 2.072 318 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 318 L C 2.574 179.668 176.870 0.374 0.000 1.079 318 L CA 0.553 55.537 54.840 0.240 0.000 0.752 318 L CB -0.147 42.057 42.059 0.241 0.000 0.906 318 L HN 0.043 nan 8.230 nan 0.000 0.436 319 V N 0.131 120.282 119.914 0.394 0.000 2.287 319 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 319 V C 2.752 179.032 176.094 0.311 0.000 1.053 319 V CA 1.820 64.325 62.300 0.342 0.000 1.027 319 V CB -0.890 31.023 31.823 0.150 0.000 0.646 319 V HN 0.553 nan 8.190 nan 0.000 0.447 320 A N -0.192 122.716 122.820 0.146 0.000 1.940 320 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 320 A C 2.266 180.007 177.584 0.262 0.000 1.176 320 A CA 2.049 54.176 52.037 0.151 0.000 0.631 320 A CB -0.604 18.317 19.000 -0.133 0.000 0.814 320 A HN 0.618 nan 8.150 nan 0.000 0.446 321 A N -1.130 121.830 122.820 0.233 0.000 2.208 321 A HA 0.383 4.702 4.320 -0.001 0.000 0.209 321 A C 1.148 178.845 177.584 0.187 0.000 1.161 321 A CA 0.608 52.772 52.037 0.213 0.000 0.782 321 A CB -0.142 18.964 19.000 0.176 0.000 0.816 321 A HN 0.327 nan 8.150 nan 0.000 0.477 322 S N 0.705 116.531 115.700 0.209 0.000 2.565 322 S HA 0.502 4.971 4.470 -0.001 0.000 0.290 322 S C -2.635 171.765 174.600 -0.334 0.000 1.150 322 S CA -1.111 57.124 58.200 0.058 0.000 1.058 322 S CB 1.437 64.854 63.200 0.361 0.000 1.032 322 S HN 0.217 nan 8.310 nan 0.000 0.510 323 P HA 0.255 nan 4.420 nan 0.000 0.208 323 P C -0.948 175.750 177.300 -1.003 0.000 1.837 323 P CA -0.110 62.005 63.100 -1.641 0.000 0.953 323 P CB -0.125 30.947 31.700 -1.047 0.000 1.870 324 H N 0.743 119.647 119.070 -0.276 0.000 2.621 324 H HA 0.414 4.969 4.556 -0.001 0.000 0.360 324 H C -2.250 173.204 175.328 0.210 0.000 1.163 324 H CA -2.241 53.824 56.048 0.028 0.000 1.194 324 H CB 1.300 31.157 29.762 0.158 0.000 1.649 324 H HN 0.056 nan 8.280 nan 0.000 0.532 325 P HA 0.103 nan 4.420 nan 0.000 0.268 325 P C -0.718 176.762 177.300 0.299 0.000 1.204 325 P CA -0.209 63.102 63.100 0.351 0.000 0.768 325 P CB 0.440 32.327 31.700 0.313 0.000 0.842 326 A N 3.591 126.517 122.820 0.178 0.000 2.331 326 A HA 0.623 4.942 4.320 -0.001 0.000 0.283 326 A C -0.084 177.548 177.584 0.079 0.000 1.142 326 A CA -0.084 51.971 52.037 0.030 0.000 0.812 326 A CB -0.163 18.673 19.000 -0.273 0.000 1.074 326 A HN 0.527 nan 8.150 nan 0.000 0.497 327 M N 3.623 123.313 119.600 0.150 0.000 2.297 327 M HA 0.326 4.805 4.480 -0.001 0.000 0.241 327 M C -1.806 174.703 176.300 0.348 0.000 1.106 327 M CA -0.725 54.661 55.300 0.144 0.000 0.809 327 M CB 0.358 32.965 32.600 0.011 0.000 2.236 327 M HN 0.551 nan 8.290 nan 0.000 0.362 328 F N 2.265 122.296 119.950 0.137 0.000 2.404 328 F HA 0.460 4.986 4.527 -0.001 0.000 0.358 328 F C 0.532 176.222 175.800 -0.184 0.000 1.120 328 F CA -0.349 57.666 58.000 0.024 0.000 1.144 328 F CB 0.655 39.658 39.000 0.005 0.000 1.133 328 F HN 0.579 nan 8.300 nan 0.000 0.495 329 E N 6.777 126.360 120.200 -1.028 0.000 2.415 329 E HA -0.077 4.272 4.350 -0.001 0.000 0.260 329 E C -1.272 174.810 176.600 -0.863 0.000 1.016 329 E CA 0.018 55.634 56.400 -1.306 0.000 0.924 329 E CB 0.407 29.643 29.700 -0.774 0.000 0.961 329 E HN 0.666 nan 8.360 nan 0.000 0.459 330 W N 6.356 127.208 121.300 -0.746 0.000 2.499 330 W HA 0.168 4.827 4.660 -0.001 0.000 0.320 330 W C -0.994 175.299 176.519 -0.377 0.000 1.010 330 W CA -1.010 56.114 57.345 -0.369 0.000 1.267 330 W CB 1.155 30.571 29.460 -0.075 0.000 1.316 330 W HN 0.528 nan 8.180 nan 0.000 0.431 331 D N 4.998 125.091 120.400 -0.512 0.000 2.389 331 D HA -0.026 4.614 4.640 -0.001 0.000 0.263 331 D C 0.821 177.019 176.300 -0.169 0.000 1.255 331 D CA 0.235 53.990 54.000 -0.409 0.000 0.914 331 D CB 0.662 40.852 40.800 -1.016 0.000 1.116 331 D HN 0.320 nan 8.370 nan 0.000 0.502 332 I N 1.037 121.545 120.570 -0.102 0.000 3.904 332 I HA 0.190 4.359 4.170 -0.001 0.000 0.333 332 I C 0.787 176.939 176.117 0.058 0.000 1.361 332 I CA -0.711 60.533 61.300 -0.093 0.000 1.116 332 I CB -0.728 36.856 38.000 -0.694 0.000 1.028 332 I HN 0.192 nan 8.210 nan 0.000 0.398 333 T N -1.802 112.786 114.554 0.058 0.000 2.824 333 T HA 0.335 4.684 4.350 -0.001 0.000 0.277 333 T C 0.077 174.815 174.700 0.063 0.000 0.975 333 T CA -0.307 61.864 62.100 0.119 0.000 0.966 333 T CB 0.500 69.446 68.868 0.131 0.000 1.054 333 T HN 0.378 nan 8.240 nan 0.000 0.533 334 H N 1.451 120.531 119.070 0.017 0.000 2.975 334 H HA 0.373 4.928 4.556 -0.001 0.000 0.303 334 H C -0.339 174.965 175.328 -0.040 0.000 1.023 334 H CA 0.438 56.488 56.048 0.002 0.000 1.473 334 H CB -0.079 29.689 29.762 0.010 0.000 1.498 334 H HN 0.637 nan 8.280 nan 0.000 0.549 335 N N 4.208 122.603 118.700 -0.507 0.000 2.812 335 N HA 0.030 4.769 4.740 -0.001 0.000 0.262 335 N C -0.547 174.740 175.510 -0.373 0.000 1.241 335 N CA -0.529 52.310 53.050 -0.352 0.000 0.854 335 N CB 0.822 39.129 38.487 -0.301 0.000 1.506 335 N HN 0.619 nan 8.380 nan 0.000 0.576 336 D N 2.107 122.312 120.400 -0.325 0.000 2.309 336 D HA -0.031 4.608 4.640 -0.001 0.000 0.212 336 D C 1.603 177.721 176.300 -0.304 0.000 0.968 336 D CA 0.774 54.619 54.000 -0.258 0.000 0.882 336 D CB 0.453 41.212 40.800 -0.069 0.000 0.918 336 D HN 0.604 nan 8.370 nan 0.000 0.503 337 L N -0.320 120.766 121.223 -0.228 0.000 2.552 337 L HA 0.021 4.361 4.340 -0.001 0.000 0.227 337 L C 1.995 178.681 176.870 -0.306 0.000 1.146 337 L CA 0.294 54.989 54.840 -0.240 0.000 0.858 337 L CB -0.149 41.826 42.059 -0.141 0.000 0.969 337 L HN -0.025 nan 8.230 nan 0.000 0.451 338 M N -1.042 118.367 119.600 -0.318 0.000 2.465 338 M HA 0.056 4.535 4.480 -0.001 0.000 0.249 338 M C 1.924 178.063 176.300 -0.268 0.000 1.130 338 M CA 1.056 56.171 55.300 -0.308 0.000 1.067 338 M CB -0.291 32.127 32.600 -0.304 0.000 1.394 338 M HN 0.368 nan 8.290 nan 0.000 0.483 339 T N -3.506 110.863 114.554 -0.307 0.000 3.028 339 T HA 0.227 4.576 4.350 -0.001 0.000 0.250 339 T C 1.778 176.264 174.700 -0.356 0.000 0.979 339 T CA -0.147 61.790 62.100 -0.271 0.000 1.004 339 T CB 0.328 69.071 68.868 -0.209 0.000 1.120 339 T HN 0.238 nan 8.240 nan 0.000 0.482 340 R N -0.196 119.977 120.500 -0.545 0.000 2.365 340 R HA 0.471 4.810 4.340 -0.001 0.000 0.223 340 R C 1.707 177.348 176.300 -1.099 0.000 0.899 340 R CA -0.111 55.539 56.100 -0.751 0.000 1.059 340 R CB 0.069 29.855 30.300 -0.856 0.000 1.086 340 R HN 0.172 nan 8.270 nan 0.000 0.522 341 L N 0.348 120.997 121.223 -0.957 0.000 2.072 341 L HA 0.169 4.508 4.340 -0.001 0.000 0.205 341 L C 0.488 177.098 176.870 -0.434 0.000 1.079 341 L CA 1.339 55.766 54.840 -0.689 0.000 0.752 341 L CB 0.083 41.885 42.059 -0.428 0.000 0.906 341 L HN 0.062 nan 8.230 nan 0.000 0.436 342 A N -2.432 120.125 122.820 -0.438 0.000 2.569 342 A HA 0.533 4.853 4.320 -0.001 0.000 0.290 342 A C 0.741 178.140 177.584 -0.308 0.000 1.136 342 A CA 0.156 51.964 52.037 -0.382 0.000 0.710 342 A CB 0.730 19.291 19.000 -0.732 0.000 1.303 342 A HN 0.152 nan 8.150 nan 0.000 0.413 343 S N -0.843 114.765 115.700 -0.153 0.000 2.603 343 S HA 0.051 4.521 4.470 -0.001 0.000 0.220 343 S C 0.212 174.809 174.600 -0.004 0.000 0.967 343 S CA 0.527 58.699 58.200 -0.047 0.000 0.920 343 S CB -0.458 62.776 63.200 0.057 0.000 0.773 343 S HN 0.717 nan 8.310 nan 0.000 0.529 344 Y N 3.260 123.429 120.300 -0.218 0.000 2.336 344 Y HA 0.453 5.002 4.550 -0.001 0.000 0.335 344 Y C -0.411 175.415 175.900 -0.124 0.000 1.046 344 Y CA -1.000 57.028 58.100 -0.120 0.000 1.198 344 Y CB 0.423 38.851 38.460 -0.053 0.000 1.182 344 Y HN 0.106 nan 8.280 nan 0.000 0.502 345 D N 4.225 124.246 120.400 -0.632 0.000 2.714 345 D HA 0.170 4.809 4.640 -0.001 0.000 0.278 345 D C -1.338 174.683 176.300 -0.466 0.000 1.102 345 D CA -0.809 52.944 54.000 -0.411 0.000 1.108 345 D CB 1.798 42.458 40.800 -0.234 0.000 1.444 345 D HN 0.490 nan 8.370 nan 0.000 0.568 346 L N 0.970 122.065 121.223 -0.213 0.000 2.477 346 L HA 0.174 4.514 4.340 -0.001 0.000 0.272 346 L C -0.071 176.494 176.870 -0.507 0.000 1.157 346 L CA 0.727 55.209 54.840 -0.596 0.000 0.889 346 L CB -0.233 41.456 42.059 -0.617 0.000 1.158 346 L HN 0.286 nan 8.230 nan 0.000 0.473 347 K N 5.579 125.646 120.400 -0.555 0.000 2.668 347 K HA 0.357 4.676 4.320 -0.001 0.000 0.246 347 K C -1.850 174.508 176.600 -0.404 0.000 0.976 347 K CA -0.751 55.308 56.287 -0.381 0.000 0.902 347 K CB 1.070 33.414 32.500 -0.261 0.000 1.172 347 K HN 0.538 nan 8.250 nan 0.000 0.452 348 L N 3.527 124.497 121.223 -0.422 0.000 2.282 348 L HA 0.427 4.767 4.340 -0.001 0.000 0.288 348 L C -0.851 175.840 176.870 -0.298 0.000 1.033 348 L CA 0.269 54.846 54.840 -0.439 0.000 0.807 348 L CB 1.228 42.908 42.059 -0.633 0.000 1.209 348 L HN 0.567 nan 8.230 nan 0.000 0.423 349 E N 4.628 124.685 120.200 -0.239 0.000 2.265 349 E HA 0.269 4.618 4.350 -0.001 0.000 0.262 349 E C -0.648 175.865 176.600 -0.145 0.000 0.889 349 E CA -0.421 55.878 56.400 -0.168 0.000 0.789 349 E CB 1.302 30.922 29.700 -0.133 0.000 1.221 349 E HN 0.606 nan 8.360 nan 0.000 0.414 350 N N 2.056 120.682 118.700 -0.123 0.000 2.721 350 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 350 N C 0.806 176.250 175.510 -0.109 0.000 1.072 350 N CA 1.411 54.402 53.050 -0.098 0.000 0.710 350 N CB -1.226 37.217 38.487 -0.073 0.000 0.993 350 N HN 0.993 nan 8.380 nan 0.000 0.547 351 G N -1.796 106.907 108.800 -0.162 0.000 2.179 351 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 351 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 351 G C -0.050 174.747 174.900 -0.172 0.000 0.977 351 G CA 0.608 45.608 45.100 -0.167 0.000 0.641 351 G HN 0.426 nan 8.290 nan 0.000 0.533 352 L N 0.506 121.622 121.223 -0.178 0.000 2.330 352 L HA 0.821 5.160 4.340 -0.001 0.000 0.271 352 L C 0.822 177.564 176.870 -0.213 0.000 1.013 352 L CA -1.377 53.368 54.840 -0.158 0.000 0.816 352 L CB 1.926 43.913 42.059 -0.121 0.000 1.287 352 L HN 0.205 nan 8.230 nan 0.000 0.435 353 V N -1.101 118.691 119.914 -0.203 0.000 3.096 353 V HA 0.621 4.740 4.120 -0.001 0.000 0.319 353 V C -0.780 175.219 176.094 -0.158 0.000 1.103 353 V CA -0.769 61.404 62.300 -0.212 0.000 1.016 353 V CB 1.898 33.590 31.823 -0.219 0.000 1.090 353 V HN 0.721 nan 8.190 nan 0.000 0.449 354 Q N 1.269 121.012 119.800 -0.094 0.000 2.365 354 Q HA 0.574 4.913 4.340 -0.001 0.000 0.269 354 Q C -2.801 173.162 176.000 -0.062 0.000 1.061 354 Q CA -2.016 53.729 55.803 -0.096 0.000 0.816 354 Q CB 2.020 30.725 28.738 -0.055 0.000 1.325 354 Q HN 0.657 nan 8.270 nan 0.000 0.446 355 P HA 0.204 nan 4.420 nan 0.000 0.272 355 P C -2.461 174.687 177.300 -0.253 0.000 1.223 355 P CA -1.275 61.605 63.100 -0.367 0.000 0.784 355 P CB -0.499 30.858 31.700 -0.572 0.000 0.923 356 P HA -0.006 nan 4.420 nan 0.000 0.266 356 P C 0.522 177.868 177.300 0.076 0.000 1.193 356 P CA 0.379 63.340 63.100 -0.231 0.000 0.770 356 P CB 0.184 31.705 31.700 -0.299 0.000 0.836 357 Q N 0.826 120.713 119.800 0.145 0.000 2.281 357 Q HA 0.238 4.577 4.340 -0.001 0.000 0.215 357 Q C 1.088 177.162 176.000 0.124 0.000 0.867 357 Q CA -0.176 55.744 55.803 0.194 0.000 0.940 357 Q CB 0.069 28.905 28.738 0.162 0.000 1.111 357 Q HN 0.457 nan 8.270 nan 0.000 0.513 358 G N 2.421 111.280 108.800 0.099 0.000 2.588 358 G HA2 0.349 4.308 3.960 -0.001 0.000 0.278 358 G HA3 0.349 4.308 3.960 -0.001 0.000 0.278 358 G C -2.586 172.315 174.900 0.002 0.000 1.307 358 G CA -1.259 43.872 45.100 0.052 0.000 1.016 358 G HN -0.035 nan 8.290 nan 0.000 0.503 359 P HA 0.281 nan 4.420 nan 0.000 0.266 359 P C 0.926 178.167 177.300 -0.098 0.000 1.195 359 P CA 1.308 64.375 63.100 -0.054 0.000 0.768 359 P CB 0.736 32.419 31.700 -0.030 0.000 0.838 360 G N 1.674 110.398 108.800 -0.127 0.000 2.527 360 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.268 360 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.268 360 G C 0.849 175.564 174.900 -0.309 0.000 1.175 360 G CA 0.152 45.154 45.100 -0.164 0.000 0.962 360 G HN 0.464 nan 8.290 nan 0.000 0.560 361 L N 1.651 122.670 121.223 -0.341 0.000 2.187 361 L HA 0.200 4.539 4.340 -0.001 0.000 0.213 361 L C 2.594 179.241 176.870 -0.371 0.000 1.100 361 L CA 1.982 56.569 54.840 -0.422 0.000 0.765 361 L CB -0.580 41.127 42.059 -0.586 0.000 0.904 361 L HN 2.213 nan 8.230 nan 0.000 0.437 362 G N -1.028 107.535 108.800 -0.395 0.000 2.168 362 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.197 362 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.197 362 G C 0.013 174.881 174.900 -0.053 0.000 0.997 362 G CA -0.065 44.952 45.100 -0.139 0.000 0.658 362 G HN 0.285 nan 8.290 nan 0.000 0.513 363 F N -0.915 119.071 119.950 0.060 0.000 2.685 363 F HA 0.905 5.431 4.527 -0.001 0.000 0.315 363 F C -0.390 175.448 175.800 0.064 0.000 1.126 363 F CA -2.199 55.845 58.000 0.072 0.000 0.950 363 F CB 0.709 39.768 39.000 0.098 0.000 1.360 363 F HN 0.027 nan 8.300 nan 0.000 0.469 364 E N 0.943 121.375 120.200 0.387 0.000 2.235 364 E HA 0.520 4.870 4.350 -0.001 0.000 0.265 364 E C -0.978 175.762 176.600 0.232 0.000 0.940 364 E CA -1.157 55.411 56.400 0.280 0.000 0.819 364 E CB 2.317 32.144 29.700 0.212 0.000 1.206 364 E HN 0.324 nan 8.360 nan 0.000 0.409 365 I N 1.633 122.253 120.570 0.084 0.000 2.532 365 I HA 0.036 4.205 4.170 -0.001 0.000 0.292 365 I C 0.225 176.169 176.117 -0.288 0.000 1.014 365 I CA -0.368 60.778 61.300 -0.256 0.000 1.340 365 I CB 0.673 38.191 38.000 -0.803 0.000 1.422 365 I HN 0.486 nan 8.210 nan 0.000 0.528 366 D N 4.968 125.224 120.400 -0.241 0.000 2.453 366 D HA 0.035 4.675 4.640 -0.001 0.000 0.223 366 D C 0.628 176.896 176.300 -0.054 0.000 1.183 366 D CA -0.201 53.760 54.000 -0.065 0.000 0.933 366 D CB 0.173 40.966 40.800 -0.012 0.000 1.038 366 D HN 0.355 nan 8.370 nan 0.000 0.513 367 W N 2.027 123.389 121.300 0.103 0.000 2.595 367 W HA -0.024 4.636 4.660 -0.001 0.000 0.257 367 W C 1.657 178.224 176.519 0.080 0.000 1.267 367 W CA -0.172 57.217 57.345 0.073 0.000 1.300 367 W CB 0.340 29.823 29.460 0.038 0.000 1.120 367 W HN 0.336 nan 8.180 nan 0.000 0.618 368 D N -0.389 120.176 120.400 0.275 0.000 2.144 368 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 368 D C 1.781 178.198 176.300 0.194 0.000 0.978 368 D CA 1.057 55.177 54.000 0.200 0.000 0.833 368 D CB -0.788 40.111 40.800 0.165 0.000 0.961 368 D HN 0.154 nan 8.370 nan 0.000 0.470 369 F N 1.592 121.596 119.950 0.089 0.000 2.134 369 F HA -0.216 4.311 4.527 -0.001 0.000 0.299 369 F C 2.138 178.042 175.800 0.173 0.000 1.097 369 F CA 1.040 59.108 58.000 0.114 0.000 1.264 369 F CB -0.191 38.787 39.000 -0.036 0.000 1.001 369 F HN -0.230 nan 8.300 nan 0.000 0.479 370 V N 0.637 120.613 119.914 0.104 0.000 2.295 370 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 370 V C 2.747 178.855 176.094 0.023 0.000 1.049 370 V CA 1.867 64.172 62.300 0.008 0.000 1.024 370 V CB -1.592 30.219 31.823 -0.020 0.000 0.648 370 V HN 0.489 nan 8.190 nan 0.000 0.447 371 A N -0.283 122.588 122.820 0.085 0.000 2.015 371 A HA 0.036 4.356 4.320 -0.001 0.000 0.219 371 A C 2.214 179.785 177.584 -0.021 0.000 1.163 371 A CA 1.669 53.747 52.037 0.067 0.000 0.646 371 A CB -0.478 18.581 19.000 0.098 0.000 0.806 371 A HN 0.586 nan 8.150 nan 0.000 0.448 372 A N -1.943 120.823 122.820 -0.090 0.000 2.218 372 A HA 0.102 4.422 4.320 -0.001 0.000 0.209 372 A C 1.060 178.257 177.584 -0.646 0.000 1.168 372 A CA 0.334 52.200 52.037 -0.285 0.000 0.804 372 A CB -0.299 18.535 19.000 -0.276 0.000 0.834 372 A HN 0.598 nan 8.150 nan 0.000 0.482 373 H N -0.298 118.617 119.070 -0.260 0.000 2.587 373 H HA 0.405 4.960 4.556 -0.001 0.000 0.245 373 H C 0.316 175.609 175.328 -0.058 0.000 1.238 373 H CA -0.028 55.888 56.048 -0.220 0.000 0.963 373 H CB -0.037 29.451 29.762 -0.457 0.000 1.904 373 H HN 0.431 nan 8.280 nan 0.000 0.584 374 A N 0.920 123.753 122.820 0.021 0.000 2.520 374 A HA -0.036 4.283 4.320 -0.001 0.000 0.245 374 A C -0.039 177.656 177.584 0.185 0.000 1.072 374 A CA -0.290 51.823 52.037 0.126 0.000 0.761 374 A CB 0.029 19.088 19.000 0.098 0.000 1.004 374 A HN 0.576 nan 8.150 nan 0.000 0.499 375 W N 2.575 123.898 121.300 0.038 0.000 2.314 375 W HA 0.217 4.877 4.660 -0.001 0.000 0.339 375 W C 0.382 176.914 176.519 0.022 0.000 1.293 375 W CA 0.370 57.736 57.345 0.035 0.000 1.288 375 W CB 0.470 29.959 29.460 0.048 0.000 1.186 375 W HN 0.652 nan 8.180 nan 0.000 0.566 376 K N 4.168 124.383 120.400 -0.308 0.000 2.537 376 K HA 0.335 4.655 4.320 -0.001 0.000 0.206 376 K C 0.891 177.038 176.600 -0.755 0.000 1.041 376 K CA 0.471 56.475 56.287 -0.471 0.000 1.090 376 K CB 0.512 32.891 32.500 -0.203 0.000 0.833 376 K HN 0.766 nan 8.250 nan 0.000 0.493 377 G N 0.785 108.643 108.800 -1.570 0.000 2.179 377 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 377 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 377 G C -0.384 174.422 174.900 -0.156 0.000 0.990 377 G CA -0.484 44.006 45.100 -1.017 0.000 0.646 377 G HN 0.320 nan 8.290 nan 0.000 0.517 378 E N 1.907 122.115 120.200 0.014 0.000 2.437 378 E HA 0.390 4.740 4.350 -0.001 0.000 0.263 378 E C -1.705 175.110 176.600 0.358 0.000 1.030 378 E CA -0.381 56.139 56.400 0.200 0.000 0.934 378 E CB 0.768 30.596 29.700 0.214 0.000 0.943 378 E HN 0.345 nan 8.360 nan 0.000 0.444 379 P HA 0.082 nan 4.420 nan 0.000 0.282 379 P C -0.614 176.761 177.300 0.125 0.000 1.249 379 P CA -0.219 62.980 63.100 0.166 0.000 0.806 379 P CB 1.717 33.476 31.700 0.098 0.000 0.984 380 A N 3.740 126.609 122.820 0.081 0.000 1.903 380 A HA 0.157 4.476 4.320 -0.001 0.000 0.213 380 A C 1.058 178.657 177.584 0.025 0.000 1.185 380 A CA 1.025 53.088 52.037 0.043 0.000 0.628 380 A CB -0.381 18.619 19.000 0.001 0.000 0.830 380 A HN 0.616 nan 8.150 nan 0.000 0.446 381 I N -2.108 118.469 120.570 0.011 0.000 2.827 381 I HA 0.571 4.741 4.170 -0.001 0.000 0.298 381 I C 0.421 176.527 176.117 -0.017 0.000 1.235 381 I CA -0.898 60.394 61.300 -0.014 0.000 1.021 381 I CB 1.916 39.894 38.000 -0.038 0.000 1.259 381 I HN 0.231 nan 8.210 nan 0.000 0.427 382 G N 3.654 112.436 108.800 -0.030 0.000 2.653 382 G HA2 0.514 4.473 3.960 -0.001 0.000 0.265 382 G HA3 0.514 4.473 3.960 -0.001 0.000 0.265 382 G C -0.216 174.638 174.900 -0.077 0.000 1.237 382 G CA -0.102 44.975 45.100 -0.039 0.000 0.946 382 G HN 0.902 nan 8.290 nan 0.000 0.522 383 A N -0.596 122.170 122.820 -0.089 0.000 2.546 383 A HA 0.532 4.851 4.320 -0.001 0.000 0.243 383 A C 1.130 178.568 177.584 -0.243 0.000 1.063 383 A CA 0.498 52.459 52.037 -0.127 0.000 0.757 383 A CB -0.269 18.669 19.000 -0.103 0.000 0.991 383 A HN 1.308 nan 8.150 nan 0.000 0.503 384 G N 0.953 109.635 108.800 -0.196 0.000 2.621 384 G HA2 0.480 4.439 3.960 -0.001 0.000 0.271 384 G HA3 0.480 4.439 3.960 -0.001 0.000 0.271 384 G C -0.046 174.669 174.900 -0.309 0.000 1.236 384 G CA -0.455 44.501 45.100 -0.241 0.000 0.958 384 G HN 0.835 nan 8.290 nan 0.000 0.512 385 H N -1.578 117.524 119.070 0.052 0.000 2.615 385 H HA 0.568 5.124 4.556 -0.001 0.000 0.346 385 H C 0.861 176.239 175.328 0.083 0.000 1.200 385 H CA 0.285 56.394 56.048 0.102 0.000 1.264 385 H CB 1.868 31.754 29.762 0.207 0.000 1.699 385 H HN 0.851 nan 8.280 nan 0.000 0.567 386 G N -0.075 108.862 108.800 0.228 0.000 3.302 386 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 386 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 386 G C 1.252 176.224 174.900 0.120 0.000 1.008 386 G CA -0.035 45.150 45.100 0.142 0.000 0.852 386 G HN 0.374 nan 8.290 nan 0.000 0.485 387 M N 1.088 120.757 119.600 0.115 0.000 2.149 387 M HA -0.001 4.478 4.480 -0.001 0.000 0.261 387 M C 2.234 178.625 176.300 0.151 0.000 1.064 387 M CA 1.999 57.364 55.300 0.108 0.000 1.102 387 M CB -0.871 31.760 32.600 0.051 0.000 1.369 387 M HN 0.439 nan 8.290 nan 0.000 0.408 388 K N 1.318 121.809 120.400 0.151 0.000 1.991 388 K HA -0.240 4.079 4.320 -0.001 0.000 0.212 388 K C 1.929 178.587 176.600 0.096 0.000 1.049 388 K CA 2.308 58.667 56.287 0.119 0.000 0.932 388 K CB -0.048 32.499 32.500 0.079 0.000 0.717 388 K HN 0.318 nan 8.250 nan 0.000 0.441 389 K N 0.391 120.846 120.400 0.091 0.000 2.211 389 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 389 K C 1.834 178.482 176.600 0.080 0.000 1.050 389 K CA 1.623 57.956 56.287 0.076 0.000 0.945 389 K CB -0.160 32.382 32.500 0.070 0.000 0.732 389 K HN 0.110 nan 8.250 nan 0.000 0.451 390 E N 0.638 120.892 120.200 0.090 0.000 2.118 390 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 390 E C 1.068 177.723 176.600 0.092 0.000 0.992 390 E CA 2.011 58.463 56.400 0.086 0.000 0.804 390 E CB -0.260 29.493 29.700 0.089 0.000 0.741 390 E HN 0.586 nan 8.360 nan 0.000 0.458 391 G N -1.530 107.337 108.800 0.111 0.000 2.507 391 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.205 391 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.205 391 G C -0.553 174.422 174.900 0.124 0.000 0.996 391 G CA -0.077 45.084 45.100 0.101 0.000 0.776 391 G HN 0.386 nan 8.290 nan 0.000 0.532 392 H N 0.915 120.030 119.070 0.075 0.000 2.723 392 H HA 0.584 5.139 4.556 -0.001 0.000 0.294 392 H C 0.935 176.325 175.328 0.103 0.000 1.079 392 H CA -0.148 55.952 56.048 0.087 0.000 1.411 392 H CB 0.317 30.122 29.762 0.072 0.000 1.439 392 H HN 0.415 nan 8.280 nan 0.000 0.474 393 H N 0.000 118.960 119.070 -0.184 0.000 2.539 393 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 393 H CA 0.000 56.000 56.048 -0.079 0.000 1.023 393 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 393 H HN 0.000 nan 8.280 nan 0.000 0.496