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 3h5d_1_D DATA FIRST_RESID 2 DATA SEQUENCE SYQDLKECKI ITAFITPFHE DGSINFDAIP ALIEHLLAHH TDGILLAGTT DATA SEQUENCE AESPTLTHDE ELELFAAVQK VVNGRVPLIA GVGTNDTRDS IEFVKEVAEF DATA SEQUENCE GGFAAGLAIV PYYNKPSQEG MYQHFKAIAD ASDLPIIIYN IPGRVVVELT DATA SEQUENCE PETMLRLADH PNIIGVKECT SLANMAYLIE HKPEEFLIYT GEDGDAFHAM DATA SEQUENCE NLGADGVISV ASHTNGDEMH EMFTAIAESD MKKAAAIQRK FIPKVNALFS DATA SEQUENCE YPSPAPVKAI LNYMGFEAGP TRLPLVPAPE EDVKRIIKVV VDGDYEAT 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 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.251 58.200 0.084 0.000 1.107 2 S CB 0.000 63.244 63.200 0.073 0.000 0.593 3 Y N 2.628 122.948 120.300 0.035 0.000 2.256 3 Y HA -0.089 4.462 4.550 0.003 0.000 0.288 3 Y C 2.125 178.047 175.900 0.037 0.000 1.155 3 Y CA 2.396 60.519 58.100 0.038 0.000 1.203 3 Y CB -0.051 38.435 38.460 0.044 0.000 0.980 3 Y HN 0.684 nan 8.280 nan 0.000 0.530 4 Q N 0.613 120.395 119.800 -0.030 0.000 2.079 4 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 4 Q C 1.797 177.719 176.000 -0.130 0.000 0.974 4 Q CA 1.735 57.469 55.803 -0.116 0.000 0.840 4 Q CB -0.526 28.231 28.738 0.031 0.000 0.898 4 Q HN 0.651 nan 8.270 nan 0.000 0.430 5 D N -0.023 120.338 120.400 -0.064 0.000 2.182 5 D HA -0.144 4.498 4.640 0.003 0.000 0.201 5 D C 1.615 177.877 176.300 -0.064 0.000 0.986 5 D CA 0.790 54.760 54.000 -0.049 0.000 0.847 5 D CB 0.128 40.916 40.800 -0.021 0.000 0.942 5 D HN 0.181 nan 8.370 nan 0.000 0.467 6 L N 0.461 121.631 121.223 -0.089 0.000 2.515 6 L HA 0.072 4.414 4.340 0.003 0.000 0.223 6 L C 2.251 179.069 176.870 -0.087 0.000 1.079 6 L CA 0.432 55.241 54.840 -0.052 0.000 0.857 6 L CB -0.878 41.181 42.059 -0.001 0.000 1.050 6 L HN 0.114 nan 8.230 nan 0.000 0.476 7 K N 0.713 120.940 120.400 -0.288 0.000 2.189 7 K HA -0.224 4.098 4.320 0.003 0.000 0.207 7 K C 0.996 177.504 176.600 -0.153 0.000 1.046 7 K CA 1.792 57.843 56.287 -0.393 0.000 0.928 7 K CB -0.008 32.070 32.500 -0.704 0.000 0.720 7 K HN 0.240 nan 8.250 nan 0.000 0.458 8 E N 0.213 120.363 120.200 -0.084 0.000 2.481 8 E HA 0.071 4.422 4.350 0.003 0.000 0.198 8 E C -0.039 176.581 176.600 0.033 0.000 1.027 8 E CA -0.102 56.285 56.400 -0.022 0.000 0.900 8 E CB 0.118 29.806 29.700 -0.020 0.000 0.993 8 E HN 0.262 nan 8.360 nan 0.000 0.482 9 C N 2.098 121.435 119.300 0.062 0.000 2.653 9 C HA 0.116 4.578 4.460 0.003 0.000 0.421 9 C C 1.765 176.875 174.990 0.200 0.000 1.334 9 C CA -0.055 59.035 59.018 0.119 0.000 1.885 9 C CB 0.441 28.259 27.740 0.129 0.000 2.645 9 C HN 0.260 nan 8.230 nan 0.000 0.601 10 K N 1.779 122.298 120.400 0.199 0.000 2.403 10 K HA 0.318 4.640 4.320 0.003 0.000 0.199 10 K C 0.112 176.885 176.600 0.288 0.000 1.199 10 K CA 0.807 57.273 56.287 0.300 0.000 0.924 10 K CB 0.406 33.104 32.500 0.330 0.000 1.137 10 K HN 0.620 nan 8.250 nan 0.000 0.510 11 I N 2.728 123.375 120.570 0.128 0.000 2.782 11 I HA 0.235 4.407 4.170 0.003 0.000 0.279 11 I C -0.910 175.213 176.117 0.010 0.000 1.247 11 I CA -0.709 60.612 61.300 0.035 0.000 1.062 11 I CB 0.726 38.674 38.000 -0.087 0.000 1.421 11 I HN -0.155 nan 8.210 nan 0.000 0.558 12 I N 3.180 123.756 120.570 0.010 0.000 2.496 12 I HA 0.120 4.292 4.170 0.003 0.000 0.285 12 I C 0.749 176.840 176.117 -0.044 0.000 1.080 12 I CA 0.696 61.966 61.300 -0.051 0.000 1.404 12 I CB 0.964 38.881 38.000 -0.137 0.000 1.403 12 I HN 0.324 nan 8.210 nan 0.000 0.539 13 T N 6.182 120.701 114.554 -0.058 0.000 2.756 13 T HA 0.494 4.846 4.350 0.003 0.000 0.290 13 T C 0.249 174.953 174.700 0.007 0.000 0.985 13 T CA -0.634 61.423 62.100 -0.072 0.000 0.955 13 T CB 0.937 69.684 68.868 -0.201 0.000 0.930 13 T HN 0.685 nan 8.240 nan 0.000 0.451 14 A N 4.206 127.066 122.820 0.066 0.000 2.639 14 A HA 0.326 4.648 4.320 0.003 0.000 0.295 14 A C 0.006 177.764 177.584 0.290 0.000 1.443 14 A CA -0.321 51.792 52.037 0.128 0.000 1.117 14 A CB -0.927 18.127 19.000 0.091 0.000 1.098 14 A HN 0.748 nan 8.150 nan 0.000 0.552 15 F N 5.056 125.065 119.950 0.099 0.000 2.467 15 F HA 0.403 4.932 4.527 0.003 0.000 0.362 15 F C 0.800 176.659 175.800 0.099 0.000 1.090 15 F CA -1.649 56.444 58.000 0.155 0.000 1.202 15 F CB 0.253 39.287 39.000 0.056 0.000 1.113 15 F HN 0.636 nan 8.300 nan 0.000 0.541 16 I N 2.226 122.459 120.570 -0.562 0.000 3.427 16 I HA 0.163 4.335 4.170 0.003 0.000 0.272 16 I C -0.073 175.409 176.117 -1.058 0.000 1.285 16 I CA -0.286 60.579 61.300 -0.725 0.000 1.300 16 I CB 0.035 37.640 38.000 -0.657 0.000 1.378 16 I HN 0.467 nan 8.210 nan 0.000 0.634 17 T N 4.174 118.268 114.554 -0.766 0.000 2.809 17 T HA 0.439 4.791 4.350 0.003 0.000 0.296 17 T C -2.446 171.612 174.700 -1.070 0.000 1.015 17 T CA -1.003 60.567 62.100 -0.884 0.000 0.954 17 T CB 1.344 69.734 68.868 -0.797 0.000 0.950 17 T HN 0.482 nan 8.240 nan 0.000 0.450 18 P HA 0.431 nan 4.420 nan 0.000 0.275 18 P C -0.904 175.859 177.300 -0.894 0.000 1.228 18 P CA -0.253 62.437 63.100 -0.683 0.000 0.786 18 P CB 0.481 31.945 31.700 -0.392 0.000 0.927 19 F N 0.055 119.833 119.950 -0.287 0.000 2.611 19 F HA 0.408 4.937 4.527 0.003 0.000 0.324 19 F C 1.254 176.865 175.800 -0.314 0.000 1.061 19 F CA -0.839 56.995 58.000 -0.277 0.000 0.954 19 F CB 1.302 40.208 39.000 -0.156 0.000 1.301 19 F HN 0.283 nan 8.300 nan 0.000 0.482 20 H N 0.279 119.438 119.070 0.147 0.000 2.500 20 H HA 0.180 4.738 4.556 0.003 0.000 0.351 20 H C 0.493 175.865 175.328 0.073 0.000 1.281 20 H CA -0.400 55.696 56.048 0.080 0.000 1.368 20 H CB 1.049 30.846 29.762 0.058 0.000 1.616 20 H HN 0.572 nan 8.280 nan 0.000 0.591 21 E N 0.731 121.045 120.200 0.189 0.000 2.267 21 E HA -0.136 4.216 4.350 0.003 0.000 0.197 21 E C 1.246 177.885 176.600 0.066 0.000 0.998 21 E CA 0.924 57.382 56.400 0.097 0.000 0.830 21 E CB -0.138 29.605 29.700 0.072 0.000 0.751 21 E HN 0.606 nan 8.360 nan 0.000 0.491 22 D N -1.150 119.305 120.400 0.092 0.000 2.289 22 D HA -0.011 4.631 4.640 0.003 0.000 0.207 22 D C 1.456 177.763 176.300 0.012 0.000 0.966 22 D CA 1.151 55.178 54.000 0.046 0.000 0.868 22 D CB 0.151 40.978 40.800 0.045 0.000 0.943 22 D HN 0.224 nan 8.370 nan 0.000 0.514 23 G N -0.520 108.290 108.800 0.017 0.000 2.336 23 G HA2 -0.190 3.772 3.960 0.003 0.000 0.194 23 G HA3 -0.190 3.772 3.960 0.003 0.000 0.194 23 G C 0.310 175.184 174.900 -0.044 0.000 0.999 23 G CA 0.127 45.161 45.100 -0.110 0.000 0.669 23 G HN 0.408 nan 8.290 nan 0.000 0.482 24 S N 0.377 116.144 115.700 0.112 0.000 2.617 24 S HA 0.621 5.093 4.470 0.003 0.000 0.269 24 S C 0.819 175.571 174.600 0.252 0.000 1.292 24 S CA -0.439 57.873 58.200 0.185 0.000 1.010 24 S CB 0.609 63.926 63.200 0.196 0.000 0.944 24 S HN 0.356 nan 8.310 nan 0.000 0.536 25 I N 3.274 123.911 120.570 0.112 0.000 2.598 25 I HA 0.022 4.194 4.170 0.003 0.000 0.284 25 I C 0.641 176.452 176.117 -0.510 0.000 1.140 25 I CA -0.064 61.054 61.300 -0.303 0.000 1.420 25 I CB 0.223 37.798 38.000 -0.708 0.000 1.387 25 I HN 0.453 nan 8.210 nan 0.000 0.553 26 N N 7.059 125.360 118.700 -0.666 0.000 2.719 26 N HA 0.143 4.884 4.740 0.003 0.000 0.243 26 N C 0.359 175.669 175.510 -0.333 0.000 1.104 26 N CA -0.152 52.483 53.050 -0.691 0.000 0.981 26 N CB 0.074 37.898 38.487 -1.104 0.000 1.290 26 N HN 0.361 nan 8.380 nan 0.000 0.513 27 F N 0.242 120.217 119.950 0.042 0.000 2.546 27 F HA -0.025 4.504 4.527 0.003 0.000 0.298 27 F C 1.670 177.513 175.800 0.071 0.000 1.120 27 F CA 0.396 58.431 58.000 0.058 0.000 1.456 27 F CB 0.248 39.292 39.000 0.074 0.000 1.088 27 F HN 0.328 nan 8.300 nan 0.000 0.572 28 D N 0.360 120.900 120.400 0.234 0.000 2.183 28 D HA -0.069 4.573 4.640 0.003 0.000 0.203 28 D C 2.313 178.691 176.300 0.130 0.000 0.969 28 D CA 1.225 55.333 54.000 0.179 0.000 0.842 28 D CB -0.297 40.615 40.800 0.188 0.000 0.957 28 D HN 0.306 nan 8.370 nan 0.000 0.484 29 A N 0.732 123.609 122.820 0.095 0.000 2.067 29 A HA 0.001 4.323 4.320 0.003 0.000 0.217 29 A C 2.265 179.931 177.584 0.136 0.000 1.156 29 A CA 0.156 52.253 52.037 0.101 0.000 0.683 29 A CB -0.509 18.521 19.000 0.050 0.000 0.808 29 A HN 0.118 nan 8.150 nan 0.000 0.455 30 I N 0.209 120.861 120.570 0.137 0.000 2.194 30 I HA -0.201 3.971 4.170 0.003 0.000 0.246 30 I C -0.616 175.539 176.117 0.064 0.000 1.093 30 I CA 1.522 62.917 61.300 0.157 0.000 1.355 30 I CB -0.899 37.215 38.000 0.191 0.000 1.046 30 I HN 0.231 nan 8.210 nan 0.000 0.413 31 P HA -0.061 nan 4.420 nan 0.000 0.217 31 P C 1.528 178.872 177.300 0.073 0.000 1.154 31 P CA 1.484 64.613 63.100 0.048 0.000 0.841 31 P CB -0.022 31.714 31.700 0.061 0.000 0.788 32 A N 0.662 123.557 122.820 0.126 0.000 1.958 32 A HA -0.190 4.132 4.320 0.003 0.000 0.221 32 A C 2.067 179.830 177.584 0.298 0.000 1.178 32 A CA 2.108 54.271 52.037 0.211 0.000 0.642 32 A CB -1.611 17.527 19.000 0.231 0.000 0.816 32 A HN 0.270 nan 8.150 nan 0.000 0.453 33 L N -3.594 117.722 121.223 0.156 0.000 2.357 33 L HA 0.253 4.595 4.340 0.003 0.000 0.211 33 L C 2.206 178.997 176.870 -0.131 0.000 1.075 33 L CA 0.721 55.497 54.840 -0.108 0.000 0.830 33 L CB -0.837 41.070 42.059 -0.252 0.000 0.996 33 L HN 0.213 nan 8.230 nan 0.000 0.467 34 I N 1.226 121.692 120.570 -0.173 0.000 2.194 34 I HA -0.275 3.897 4.170 0.003 0.000 0.246 34 I C 2.614 178.667 176.117 -0.107 0.000 1.093 34 I CA 1.468 62.624 61.300 -0.240 0.000 1.355 34 I CB -0.149 37.698 38.000 -0.256 0.000 1.046 34 I HN 0.327 nan 8.210 nan 0.000 0.413 35 E N 0.209 120.396 120.200 -0.022 0.000 2.058 35 E HA -0.292 4.060 4.350 0.003 0.000 0.194 35 E C 2.001 178.634 176.600 0.056 0.000 0.997 35 E CA 1.561 57.973 56.400 0.020 0.000 0.801 35 E CB -0.335 29.405 29.700 0.067 0.000 0.746 35 E HN 0.514 nan 8.360 nan 0.000 0.450 36 H N -0.723 118.354 119.070 0.011 0.000 2.319 36 H HA -0.150 4.408 4.556 0.003 0.000 0.297 36 H C 1.686 177.037 175.328 0.038 0.000 1.097 36 H CA 1.713 57.789 56.048 0.046 0.000 1.285 36 H CB -0.192 29.429 29.762 -0.234 0.000 1.368 36 H HN 0.113 nan 8.280 nan 0.000 0.495 37 L N -0.365 120.820 121.223 -0.064 0.000 2.017 37 L HA -0.133 4.209 4.340 0.003 0.000 0.208 37 L C 2.234 179.024 176.870 -0.133 0.000 1.073 37 L CA 1.214 55.976 54.840 -0.130 0.000 0.745 37 L CB -0.994 40.963 42.059 -0.170 0.000 0.894 37 L HN 0.336 nan 8.230 nan 0.000 0.432 38 L N -0.674 120.474 121.223 -0.127 0.000 2.201 38 L HA -0.057 4.285 4.340 0.003 0.000 0.212 38 L C 2.537 179.289 176.870 -0.197 0.000 1.105 38 L CA 1.578 56.331 54.840 -0.144 0.000 0.775 38 L CB -1.561 40.427 42.059 -0.118 0.000 0.913 38 L HN 0.223 nan 8.230 nan 0.000 0.440 39 A N -1.478 121.241 122.820 -0.168 0.000 2.067 39 A HA -0.153 4.169 4.320 0.003 0.000 0.219 39 A C 0.854 178.103 177.584 -0.559 0.000 1.158 39 A CA 1.183 53.053 52.037 -0.279 0.000 0.661 39 A CB -0.725 18.199 19.000 -0.126 0.000 0.801 39 A HN 0.552 nan 8.150 nan 0.000 0.452 40 H N -2.186 116.663 119.070 -0.368 0.000 2.591 40 H HA 0.405 4.963 4.556 0.003 0.000 0.241 40 H C -0.577 174.678 175.328 -0.121 0.000 1.292 40 H CA -0.343 55.544 56.048 -0.268 0.000 1.022 40 H CB -0.264 29.320 29.762 -0.297 0.000 1.875 40 H HN 0.655 nan 8.280 nan 0.000 0.570 41 H N -1.847 117.102 119.070 -0.202 0.000 2.941 41 H HA -0.144 4.414 4.556 0.003 0.000 0.279 41 H C -0.219 175.023 175.328 -0.144 0.000 1.247 41 H CA 0.987 56.899 56.048 -0.227 0.000 1.129 41 H CB -2.052 27.526 29.762 -0.308 0.000 1.313 41 H HN 0.353 nan 8.280 nan 0.000 0.384 42 T N 1.359 115.873 114.554 -0.066 0.000 3.316 42 T HA 0.152 4.504 4.350 0.003 0.000 0.341 42 T C 0.584 175.243 174.700 -0.068 0.000 1.397 42 T CA 0.009 62.067 62.100 -0.070 0.000 1.085 42 T CB -0.103 68.701 68.868 -0.106 0.000 1.160 42 T HN 0.446 nan 8.240 nan 0.000 0.694 43 D N 0.748 121.126 120.400 -0.036 0.000 2.400 43 D HA 0.341 4.983 4.640 0.003 0.000 0.243 43 D C 0.875 177.159 176.300 -0.027 0.000 1.184 43 D CA -0.446 53.537 54.000 -0.029 0.000 0.853 43 D CB 0.170 40.969 40.800 -0.001 0.000 0.944 43 D HN 0.518 nan 8.370 nan 0.000 0.501 44 G N -0.717 108.058 108.800 -0.041 0.000 2.547 44 G HA2 0.529 4.490 3.960 0.003 0.000 0.291 44 G HA3 0.529 4.490 3.960 0.003 0.000 0.291 44 G C -1.803 173.067 174.900 -0.050 0.000 1.471 44 G CA -1.024 44.051 45.100 -0.042 0.000 0.798 44 G HN 0.155 nan 8.290 nan 0.000 0.504 45 I N 0.709 121.262 120.570 -0.028 0.000 2.534 45 I HA 0.288 4.460 4.170 0.003 0.000 0.286 45 I C -0.996 175.150 176.117 0.048 0.000 1.094 45 I CA -0.661 60.636 61.300 -0.005 0.000 1.055 45 I CB 2.243 40.230 38.000 -0.022 0.000 1.225 45 I HN 0.433 nan 8.210 nan 0.000 0.435 46 L N 7.975 129.224 121.223 0.043 0.000 2.257 46 L HA 0.559 4.901 4.340 0.003 0.000 0.290 46 L C -0.981 175.976 176.870 0.146 0.000 1.044 46 L CA 0.144 55.016 54.840 0.054 0.000 0.810 46 L CB 0.505 42.548 42.059 -0.026 0.000 1.193 46 L HN 0.434 nan 8.230 nan 0.000 0.425 47 L N 6.131 127.478 121.223 0.207 0.000 2.360 47 L HA 0.599 4.941 4.340 0.003 0.000 0.271 47 L C 1.277 178.289 176.870 0.237 0.000 1.057 47 L CA -0.556 54.467 54.840 0.305 0.000 0.803 47 L CB 1.289 43.666 42.059 0.531 0.000 1.207 47 L HN 0.889 nan 8.230 nan 0.000 0.445 48 A N 1.673 124.567 122.820 0.125 0.000 2.832 48 A HA -0.145 4.177 4.320 0.003 0.000 0.280 48 A C 0.843 178.470 177.584 0.071 0.000 1.464 48 A CA 0.719 52.788 52.037 0.053 0.000 0.804 48 A CB -2.319 16.713 19.000 0.053 0.000 1.020 48 A HN 1.009 nan 8.150 nan 0.000 0.563 49 G N -1.357 107.475 108.800 0.053 0.000 2.485 49 G HA2 0.402 4.364 3.960 0.003 0.000 0.260 49 G HA3 0.402 4.364 3.960 0.003 0.000 0.260 49 G C 1.089 176.012 174.900 0.038 0.000 1.459 49 G CA 0.754 45.878 45.100 0.040 0.000 1.060 49 G HN 0.704 nan 8.290 nan 0.000 0.546 50 T N 0.071 114.659 114.554 0.057 0.000 2.737 50 T HA -0.101 4.251 4.350 0.003 0.000 0.265 50 T C 2.622 177.340 174.700 0.030 0.000 1.038 50 T CA 1.928 64.065 62.100 0.063 0.000 1.144 50 T CB -0.551 68.398 68.868 0.135 0.000 0.866 50 T HN 0.398 nan 8.240 nan 0.000 0.434 51 T N 2.012 116.586 114.554 0.033 0.000 2.881 51 T HA 0.007 4.359 4.350 0.003 0.000 0.270 51 T C 2.220 176.870 174.700 -0.083 0.000 1.068 51 T CA 1.047 63.147 62.100 -0.001 0.000 1.131 51 T CB -0.377 68.518 68.868 0.044 0.000 0.871 51 T HN 0.433 nan 8.240 nan 0.000 0.479 52 A N 0.783 123.554 122.820 -0.082 0.000 2.169 52 A HA 0.131 4.453 4.320 0.003 0.000 0.212 52 A C 0.710 178.231 177.584 -0.106 0.000 1.153 52 A CA 0.473 52.413 52.037 -0.162 0.000 0.756 52 A CB -0.257 18.666 19.000 -0.129 0.000 0.813 52 A HN 0.615 nan 8.150 nan 0.000 0.471 53 E N -0.629 119.546 120.200 -0.041 0.000 2.372 53 E HA -0.186 4.166 4.350 0.003 0.000 0.254 53 E C 0.917 177.520 176.600 0.006 0.000 1.102 53 E CA 0.347 56.748 56.400 0.001 0.000 0.740 53 E CB -2.387 27.352 29.700 0.066 0.000 1.292 53 E HN 0.809 nan 8.360 nan 0.000 0.394 54 S N -0.979 114.715 115.700 -0.010 0.000 2.383 54 S HA -0.114 4.358 4.470 0.003 0.000 0.229 54 S C -0.616 173.974 174.600 -0.017 0.000 1.030 54 S CA 1.098 59.291 58.200 -0.011 0.000 1.002 54 S CB -0.761 62.441 63.200 0.004 0.000 0.829 54 S HN 0.167 nan 8.310 nan 0.000 0.467 55 P HA -0.144 nan 4.420 nan 0.000 0.218 55 P C 1.669 178.952 177.300 -0.028 0.000 1.152 55 P CA 2.210 65.287 63.100 -0.038 0.000 0.857 55 P CB -0.536 31.120 31.700 -0.073 0.000 0.787 56 T N -5.695 108.847 114.554 -0.020 0.000 3.060 56 T HA 0.156 4.508 4.350 0.003 0.000 0.249 56 T C 0.469 175.171 174.700 0.003 0.000 1.079 56 T CA -0.066 62.020 62.100 -0.023 0.000 1.013 56 T CB -0.387 68.453 68.868 -0.046 0.000 0.975 56 T HN -0.215 nan 8.240 nan 0.000 0.518 57 L N 4.237 125.469 121.223 0.016 0.000 2.260 57 L HA 0.395 4.737 4.340 0.003 0.000 0.289 57 L C 1.050 177.921 176.870 0.002 0.000 1.057 57 L CA -0.404 54.448 54.840 0.020 0.000 0.811 57 L CB 0.570 42.626 42.059 -0.006 0.000 1.184 57 L HN 0.366 nan 8.230 nan 0.000 0.429 58 T N -1.252 113.316 114.554 0.023 0.000 2.791 58 T HA -0.058 4.294 4.350 0.003 0.000 0.323 58 T C 1.470 176.202 174.700 0.052 0.000 1.082 58 T CA 0.242 62.367 62.100 0.042 0.000 1.084 58 T CB 0.317 69.221 68.868 0.060 0.000 0.992 58 T HN 0.726 nan 8.240 nan 0.000 0.547 59 H N 1.142 120.214 119.070 0.002 0.000 2.319 59 H HA -0.148 4.410 4.556 0.003 0.000 0.299 59 H C 1.297 176.697 175.328 0.120 0.000 1.092 59 H CA 2.393 58.472 56.048 0.051 0.000 1.302 59 H CB -0.221 29.588 29.762 0.079 0.000 1.373 59 H HN 0.732 nan 8.280 nan 0.000 0.497 60 D N 0.805 121.133 120.400 -0.121 0.000 2.087 60 D HA -0.149 4.493 4.640 0.003 0.000 0.192 60 D C 2.196 178.456 176.300 -0.067 0.000 0.993 60 D CA 1.091 55.012 54.000 -0.130 0.000 0.828 60 D CB -0.456 40.358 40.800 0.023 0.000 0.968 60 D HN 0.567 nan 8.370 nan 0.000 0.448 61 E N 0.467 120.672 120.200 0.008 0.000 2.147 61 E HA -0.237 4.115 4.350 0.003 0.000 0.199 61 E C 1.977 178.554 176.600 -0.038 0.000 1.005 61 E CA 0.985 57.418 56.400 0.056 0.000 0.810 61 E CB -0.055 29.686 29.700 0.069 0.000 0.736 61 E HN 0.394 nan 8.360 nan 0.000 0.460 62 E N 0.011 120.130 120.200 -0.135 0.000 2.152 62 E HA -0.107 4.245 4.350 0.003 0.000 0.192 62 E C 2.045 178.271 176.600 -0.623 0.000 0.983 62 E CA 0.383 56.584 56.400 -0.331 0.000 0.818 62 E CB 0.172 29.776 29.700 -0.160 0.000 0.758 62 E HN 0.200 nan 8.360 nan 0.000 0.467 63 L N 0.381 121.425 121.223 -0.298 0.000 2.209 63 L HA -0.082 4.260 4.340 0.003 0.000 0.207 63 L C 2.090 178.928 176.870 -0.052 0.000 1.094 63 L CA 0.753 55.486 54.840 -0.177 0.000 0.790 63 L CB -0.092 41.934 42.059 -0.056 0.000 0.932 63 L HN 0.063 nan 8.230 nan 0.000 0.447 64 E N -0.038 120.153 120.200 -0.015 0.000 2.130 64 E HA -0.253 4.099 4.350 0.003 0.000 0.196 64 E C 2.066 178.741 176.600 0.125 0.000 0.998 64 E CA 1.088 57.518 56.400 0.051 0.000 0.806 64 E CB -0.031 29.718 29.700 0.083 0.000 0.738 64 E HN 0.228 nan 8.360 nan 0.000 0.459 65 L N -0.349 120.901 121.223 0.045 0.000 2.027 65 L HA -0.126 4.216 4.340 0.003 0.000 0.206 65 L C 2.004 178.925 176.870 0.084 0.000 1.074 65 L CA 1.555 56.419 54.840 0.041 0.000 0.745 65 L CB -0.827 41.126 42.059 -0.177 0.000 0.898 65 L HN 0.118 nan 8.230 nan 0.000 0.433 66 F N -0.166 119.856 119.950 0.120 0.000 2.171 66 F HA -0.140 4.388 4.527 0.003 0.000 0.300 66 F C 2.455 178.370 175.800 0.190 0.000 1.090 66 F CA 0.755 58.853 58.000 0.164 0.000 1.293 66 F CB -1.527 37.468 39.000 -0.010 0.000 1.013 66 F HN 0.071 nan 8.300 nan 0.000 0.486 67 A N 0.293 123.350 122.820 0.394 0.000 1.858 67 A HA -0.057 4.265 4.320 0.003 0.000 0.216 67 A C 2.461 180.168 177.584 0.205 0.000 1.190 67 A CA 1.980 54.227 52.037 0.351 0.000 0.617 67 A CB -1.378 17.799 19.000 0.295 0.000 0.827 67 A HN 0.285 nan 8.150 nan 0.000 0.443 68 A N -0.927 122.002 122.820 0.182 0.000 2.070 68 A HA 0.084 4.406 4.320 0.003 0.000 0.220 68 A C 2.073 179.737 177.584 0.133 0.000 1.159 68 A CA 1.850 53.980 52.037 0.155 0.000 0.656 68 A CB -0.540 18.605 19.000 0.242 0.000 0.800 68 A HN 0.421 nan 8.150 nan 0.000 0.453 69 V N -0.957 119.049 119.914 0.153 0.000 2.575 69 V HA -0.150 3.972 4.120 0.003 0.000 0.242 69 V C 2.306 178.434 176.094 0.056 0.000 1.045 69 V CA 1.341 63.697 62.300 0.093 0.000 1.065 69 V CB -0.777 31.131 31.823 0.141 0.000 0.717 69 V HN 0.562 nan 8.190 nan 0.000 0.467 70 Q N 0.242 120.090 119.800 0.080 0.000 2.291 70 Q HA -0.209 4.133 4.340 0.003 0.000 0.206 70 Q C 2.171 178.173 176.000 0.003 0.000 0.976 70 Q CA 1.240 57.046 55.803 0.005 0.000 0.875 70 Q CB -0.080 28.652 28.738 -0.009 0.000 0.927 70 Q HN 0.570 nan 8.270 nan 0.000 0.450 71 K N 0.463 120.883 120.400 0.033 0.000 1.980 71 K HA -0.101 4.221 4.320 0.003 0.000 0.208 71 K C 2.029 178.632 176.600 0.004 0.000 1.043 71 K CA 1.058 57.356 56.287 0.018 0.000 0.938 71 K CB 0.093 32.614 32.500 0.035 0.000 0.724 71 K HN -0.002 nan 8.250 nan 0.000 0.438 72 V N 1.351 121.270 119.914 0.008 0.000 2.255 72 V HA -0.164 3.958 4.120 0.003 0.000 0.247 72 V C 1.553 177.628 176.094 -0.032 0.000 1.051 72 V CA 1.504 63.797 62.300 -0.011 0.000 1.018 72 V CB -0.411 31.402 31.823 -0.018 0.000 0.641 72 V HN 0.313 nan 8.190 nan 0.000 0.445 73 V N 1.507 121.395 119.914 -0.043 0.000 2.352 73 V HA 0.215 4.337 4.120 0.003 0.000 0.253 73 V C 1.339 177.405 176.094 -0.048 0.000 1.083 73 V CA -0.185 62.083 62.300 -0.053 0.000 0.993 73 V CB 0.038 31.821 31.823 -0.067 0.000 1.111 73 V HN 0.413 nan 8.190 nan 0.000 0.490 74 N N 5.281 123.955 118.700 -0.044 0.000 2.184 74 N HA -0.042 4.700 4.740 0.003 0.000 0.190 74 N C 1.410 176.888 175.510 -0.053 0.000 1.011 74 N CA 1.970 54.994 53.050 -0.043 0.000 0.867 74 N CB 0.037 38.501 38.487 -0.039 0.000 0.993 74 N HN 1.104 nan 8.380 nan 0.000 0.433 75 G N -1.831 106.935 108.800 -0.056 0.000 3.290 75 G HA2 -0.106 3.856 3.960 0.003 0.000 0.220 75 G HA3 -0.106 3.856 3.960 0.003 0.000 0.220 75 G C 0.987 175.856 174.900 -0.052 0.000 0.940 75 G CA 0.086 45.150 45.100 -0.059 0.000 0.884 75 G HN 0.121 nan 8.290 nan 0.000 0.649 76 R N 0.192 120.661 120.500 -0.053 0.000 2.112 76 R HA 0.100 4.442 4.340 0.003 0.000 0.242 76 R C 1.427 177.695 176.300 -0.053 0.000 1.137 76 R CA 2.279 58.347 56.100 -0.054 0.000 0.944 76 R CB -0.343 29.921 30.300 -0.060 0.000 0.857 76 R HN 0.835 nan 8.270 nan 0.000 0.435 77 V N -2.768 117.113 119.914 -0.055 0.000 2.823 77 V HA 0.552 4.674 4.120 0.003 0.000 0.312 77 V C -2.622 173.446 176.094 -0.043 0.000 1.072 77 V CA -3.297 58.973 62.300 -0.049 0.000 0.937 77 V CB 2.064 33.854 31.823 -0.055 0.000 1.013 77 V HN -0.110 nan 8.190 nan 0.000 0.430 78 P HA 0.377 nan 4.420 nan 0.000 0.269 78 P C -0.889 176.410 177.300 -0.003 0.000 1.209 78 P CA 0.042 63.128 63.100 -0.023 0.000 0.776 78 P CB 0.410 32.097 31.700 -0.021 0.000 0.876 79 L N 2.879 124.123 121.223 0.035 0.000 2.346 79 L HA 0.561 4.903 4.340 0.003 0.000 0.274 79 L C -0.067 176.933 176.870 0.217 0.000 1.007 79 L CA -0.914 54.009 54.840 0.138 0.000 0.818 79 L CB 1.627 43.794 42.059 0.181 0.000 1.284 79 L HN 0.194 nan 8.230 nan 0.000 0.424 80 I N 1.790 122.445 120.570 0.141 0.000 2.474 80 I HA 0.573 4.745 4.170 0.003 0.000 0.294 80 I C -0.020 176.020 176.117 -0.128 0.000 1.005 80 I CA -0.446 60.859 61.300 0.008 0.000 1.113 80 I CB 2.057 40.016 38.000 -0.069 0.000 1.289 80 I HN 0.632 nan 8.210 nan 0.000 0.436 81 A N 4.131 126.701 122.820 -0.417 0.000 2.331 81 A HA 0.719 5.040 4.320 0.003 0.000 0.320 81 A C 0.220 177.666 177.584 -0.231 0.000 1.138 81 A CA -0.584 51.043 52.037 -0.684 0.000 0.790 81 A CB 1.237 19.081 19.000 -1.927 0.000 1.206 81 A HN 0.860 nan 8.150 nan 0.000 0.470 82 G N 0.629 109.446 108.800 0.028 0.000 2.334 82 G HA2 0.453 4.415 3.960 0.003 0.000 0.261 82 G HA3 0.453 4.415 3.960 0.003 0.000 0.261 82 G C 0.604 175.681 174.900 0.295 0.000 1.257 82 G CA 0.516 45.703 45.100 0.144 0.000 0.935 82 G HN 1.779 nan 8.290 nan 0.000 0.480 83 V N 0.444 120.520 119.914 0.270 0.000 3.426 83 V HA 0.471 4.593 4.120 0.003 0.000 0.271 83 V C 1.048 177.346 176.094 0.341 0.000 1.530 83 V CA 0.661 63.231 62.300 0.449 0.000 1.021 83 V CB -0.263 31.706 31.823 0.243 0.000 0.824 83 V HN 0.763 nan 8.190 nan 0.000 0.432 84 G N 0.425 109.384 108.800 0.265 0.000 2.432 84 G HA2 0.497 4.459 3.960 0.003 0.000 0.257 84 G HA3 0.497 4.459 3.960 0.003 0.000 0.257 84 G C -0.420 174.617 174.900 0.229 0.000 1.238 84 G CA 0.782 46.043 45.100 0.269 0.000 0.838 84 G HN 0.379 nan 8.290 nan 0.000 0.547 85 T N -0.551 114.109 114.554 0.176 0.000 2.693 85 T HA 0.326 4.678 4.350 0.003 0.000 0.278 85 T C 1.090 175.708 174.700 -0.136 0.000 0.994 85 T CA -0.474 61.681 62.100 0.092 0.000 1.033 85 T CB 1.167 70.064 68.868 0.049 0.000 1.342 85 T HN 0.551 nan 8.240 nan 0.000 0.538 86 N N 0.622 119.075 118.700 -0.410 0.000 2.336 86 N HA 0.116 4.858 4.740 0.003 0.000 0.189 86 N C -0.481 174.835 175.510 -0.323 0.000 1.113 86 N CA -0.038 52.656 53.050 -0.593 0.000 0.858 86 N CB 0.015 37.928 38.487 -0.957 0.000 0.970 86 N HN 0.474 nan 8.380 nan 0.000 0.471 87 D N -0.319 119.995 120.400 -0.143 0.000 2.381 87 D HA 0.296 4.938 4.640 0.003 0.000 0.235 87 D C 0.557 176.900 176.300 0.072 0.000 1.068 87 D CA -0.415 53.556 54.000 -0.048 0.000 0.832 87 D CB 1.498 42.282 40.800 -0.027 0.000 1.101 87 D HN -0.065 nan 8.370 nan 0.000 0.515 88 T N 2.567 117.197 114.554 0.127 0.000 2.720 88 T HA -0.199 4.153 4.350 0.003 0.000 0.268 88 T C 1.750 176.470 174.700 0.034 0.000 1.037 88 T CA 1.092 63.281 62.100 0.149 0.000 1.144 88 T CB -0.112 68.843 68.868 0.145 0.000 0.864 88 T HN 0.295 nan 8.240 nan 0.000 0.444 89 R N 2.119 122.636 120.500 0.029 0.000 2.113 89 R HA -0.129 4.213 4.340 0.003 0.000 0.231 89 R C 1.828 178.148 176.300 0.034 0.000 1.129 89 R CA 2.083 58.196 56.100 0.021 0.000 0.915 89 R CB -1.210 29.099 30.300 0.015 0.000 0.837 89 R HN 0.286 nan 8.270 nan 0.000 0.430 90 D N -0.216 120.206 120.400 0.036 0.000 2.228 90 D HA -0.118 4.524 4.640 0.003 0.000 0.203 90 D C 1.836 178.195 176.300 0.097 0.000 0.988 90 D CA 1.497 55.526 54.000 0.048 0.000 0.864 90 D CB -0.261 40.548 40.800 0.016 0.000 0.928 90 D HN 0.241 nan 8.370 nan 0.000 0.469 91 S N -0.029 115.725 115.700 0.091 0.000 2.406 91 S HA 0.005 4.477 4.470 0.003 0.000 0.228 91 S C 2.105 176.764 174.600 0.099 0.000 1.020 91 S CA 0.164 58.435 58.200 0.120 0.000 0.965 91 S CB 0.099 63.350 63.200 0.086 0.000 0.798 91 S HN 0.269 nan 8.310 nan 0.000 0.488 92 I N 1.450 122.048 120.570 0.048 0.000 2.202 92 I HA -0.132 4.040 4.170 0.003 0.000 0.242 92 I C 2.443 178.599 176.117 0.064 0.000 1.091 92 I CA 1.028 62.347 61.300 0.031 0.000 1.368 92 I CB -0.266 37.740 38.000 0.009 0.000 1.058 92 I HN 0.199 nan 8.210 nan 0.000 0.410 93 E N 0.478 120.730 120.200 0.085 0.000 2.077 93 E HA -0.228 4.124 4.350 0.003 0.000 0.193 93 E C 2.034 178.727 176.600 0.155 0.000 0.989 93 E CA 1.333 57.791 56.400 0.098 0.000 0.800 93 E CB -0.540 29.211 29.700 0.084 0.000 0.746 93 E HN 0.380 nan 8.360 nan 0.000 0.452 94 F N 1.090 121.062 119.950 0.038 0.000 2.186 94 F HA -0.127 4.402 4.527 0.003 0.000 0.299 94 F C 2.340 178.177 175.800 0.062 0.000 1.090 94 F CA 0.692 58.736 58.000 0.073 0.000 1.307 94 F CB -0.206 38.848 39.000 0.090 0.000 1.019 94 F HN -0.152 nan 8.300 nan 0.000 0.489 95 V N 0.669 120.627 119.914 0.073 0.000 2.515 95 V HA -0.236 3.886 4.120 0.003 0.000 0.250 95 V C 2.335 178.398 176.094 -0.052 0.000 1.058 95 V CA 1.773 64.057 62.300 -0.027 0.000 1.064 95 V CB -0.377 31.460 31.823 0.023 0.000 0.675 95 V HN 0.250 nan 8.190 nan 0.000 0.461 96 K N -0.268 120.126 120.400 -0.009 0.000 2.001 96 K HA -0.173 4.149 4.320 0.003 0.000 0.208 96 K C 2.014 178.614 176.600 -0.001 0.000 1.048 96 K CA 1.821 58.112 56.287 0.006 0.000 0.932 96 K CB -0.362 32.156 32.500 0.030 0.000 0.715 96 K HN 0.583 nan 8.250 nan 0.000 0.437 97 E N 0.762 120.954 120.200 -0.013 0.000 2.097 97 E HA -0.166 4.186 4.350 0.003 0.000 0.196 97 E C 1.973 178.566 176.600 -0.012 0.000 1.000 97 E CA 1.430 57.837 56.400 0.011 0.000 0.804 97 E CB -0.092 29.623 29.700 0.026 0.000 0.740 97 E HN 0.054 nan 8.360 nan 0.000 0.454 98 V N 0.683 120.485 119.914 -0.188 0.000 3.041 98 V HA -0.081 4.041 4.120 0.003 0.000 0.260 98 V C 2.089 178.200 176.094 0.029 0.000 1.105 98 V CA 1.246 63.433 62.300 -0.189 0.000 1.125 98 V CB -0.294 31.191 31.823 -0.563 0.000 0.730 98 V HN 0.251 nan 8.190 nan 0.000 0.479 99 A N 0.307 123.134 122.820 0.013 0.000 1.898 99 A HA -0.128 4.194 4.320 0.003 0.000 0.214 99 A C 2.176 179.806 177.584 0.078 0.000 1.183 99 A CA 1.311 53.380 52.037 0.053 0.000 0.622 99 A CB -0.307 18.709 19.000 0.026 0.000 0.824 99 A HN 0.552 nan 8.150 nan 0.000 0.444 100 E N -1.098 119.148 120.200 0.077 0.000 2.058 100 E HA -0.214 4.138 4.350 0.003 0.000 0.194 100 E C 1.734 178.391 176.600 0.096 0.000 0.997 100 E CA 1.366 57.809 56.400 0.073 0.000 0.801 100 E CB -0.339 29.406 29.700 0.075 0.000 0.746 100 E HN 0.635 nan 8.360 nan 0.000 0.450 101 F N 1.048 121.006 119.950 0.014 0.000 2.192 101 F HA -0.132 4.396 4.527 0.003 0.000 0.301 101 F C 1.285 177.080 175.800 -0.009 0.000 1.079 101 F CA 1.671 59.688 58.000 0.030 0.000 1.303 101 F CB -0.260 38.787 39.000 0.079 0.000 1.024 101 F HN 0.098 nan 8.300 nan 0.000 0.494 102 G N -1.006 107.904 108.800 0.183 0.000 2.860 102 G HA2 0.194 4.156 3.960 0.003 0.000 0.553 102 G HA3 0.194 4.156 3.960 0.003 0.000 0.553 102 G C 0.690 175.574 174.900 -0.027 0.000 1.439 102 G CA -0.230 44.899 45.100 0.048 0.000 0.879 102 G HN 1.471 nan 8.290 nan 0.000 0.545 103 G N -2.063 106.658 108.800 -0.133 0.000 2.179 103 G HA2 -0.028 3.934 3.960 0.003 0.000 0.260 103 G HA3 -0.028 3.934 3.960 0.003 0.000 0.260 103 G C 0.242 174.845 174.900 -0.496 0.000 0.977 103 G CA 1.130 46.046 45.100 -0.307 0.000 0.641 103 G HN 1.636 nan 8.290 nan 0.000 0.533 104 F N 0.461 120.387 119.950 -0.040 0.000 2.403 104 F HA 0.703 5.231 4.527 0.003 0.000 0.355 104 F C 1.247 177.007 175.800 -0.067 0.000 1.119 104 F CA -0.520 57.425 58.000 -0.092 0.000 1.007 104 F CB 1.487 40.373 39.000 -0.190 0.000 1.194 104 F HN 0.089 nan 8.300 nan 0.000 0.443 105 A N 2.770 125.660 122.820 0.117 0.000 2.070 105 A HA 0.400 4.722 4.320 0.003 0.000 0.220 105 A C 1.047 178.663 177.584 0.055 0.000 1.159 105 A CA 1.581 53.653 52.037 0.059 0.000 0.656 105 A CB -0.263 18.754 19.000 0.028 0.000 0.800 105 A HN 0.874 nan 8.150 nan 0.000 0.453 106 A N -3.304 119.549 122.820 0.056 0.000 2.540 106 A HA 0.616 4.937 4.320 0.003 0.000 0.291 106 A C -0.159 177.401 177.584 -0.041 0.000 1.083 106 A CA -0.063 51.980 52.037 0.011 0.000 0.650 106 A CB -0.104 18.894 19.000 -0.004 0.000 1.292 106 A HN 1.286 nan 8.150 nan 0.000 0.435 107 G N -0.876 107.888 108.800 -0.060 0.000 2.519 107 G HA2 0.663 4.625 3.960 0.003 0.000 0.307 107 G HA3 0.663 4.625 3.960 0.003 0.000 0.307 107 G C -1.604 173.272 174.900 -0.039 0.000 1.266 107 G CA -0.547 44.496 45.100 -0.095 0.000 0.970 107 G HN 1.251 nan 8.290 nan 0.000 0.481 108 L N 1.442 122.654 121.223 -0.018 0.000 2.282 108 L HA 0.802 5.144 4.340 0.003 0.000 0.288 108 L C 0.215 177.170 176.870 0.142 0.000 1.033 108 L CA -0.588 54.272 54.840 0.034 0.000 0.807 108 L CB 1.479 43.530 42.059 -0.012 0.000 1.209 108 L HN 0.670 nan 8.230 nan 0.000 0.423 109 A N 6.333 129.280 122.820 0.211 0.000 2.310 109 A HA 0.476 4.797 4.320 0.003 0.000 0.304 109 A C -0.428 177.458 177.584 0.503 0.000 1.231 109 A CA -0.524 51.739 52.037 0.376 0.000 0.799 109 A CB 0.339 19.630 19.000 0.485 0.000 1.162 109 A HN 0.808 nan 8.150 nan 0.000 0.486 110 I N 3.539 124.396 120.570 0.478 0.000 2.648 110 I HA 0.181 4.353 4.170 0.003 0.000 0.284 110 I C 0.723 177.085 176.117 0.409 0.000 1.153 110 I CA -0.057 61.508 61.300 0.442 0.000 1.426 110 I CB 1.097 39.341 38.000 0.407 0.000 1.381 110 I HN 0.599 nan 8.210 nan 0.000 0.571 111 V N 7.591 127.731 119.914 0.376 0.000 2.655 111 V HA 0.273 4.394 4.120 0.003 0.000 0.300 111 V C -2.253 173.822 176.094 -0.031 0.000 1.044 111 V CA -1.335 61.096 62.300 0.218 0.000 1.095 111 V CB 0.205 32.181 31.823 0.256 0.000 0.952 111 V HN 0.651 nan 8.190 nan 0.000 0.485 112 P HA 0.117 nan 4.420 nan 0.000 0.261 112 P C -1.183 175.973 177.300 -0.240 0.000 1.173 112 P CA 0.726 63.562 63.100 -0.440 0.000 0.760 112 P CB -0.210 31.147 31.700 -0.571 0.000 0.783 113 Y N 2.297 122.571 120.300 -0.044 0.000 2.453 113 Y HA 0.479 5.031 4.550 0.003 0.000 0.326 113 Y C 1.307 177.270 175.900 0.104 0.000 1.186 113 Y CA -1.130 56.978 58.100 0.014 0.000 1.200 113 Y CB 0.315 38.789 38.460 0.022 0.000 1.247 113 Y HN 0.475 nan 8.280 nan 0.000 0.482 114 Y N 1.597 121.972 120.300 0.125 0.000 2.786 114 Y HA -0.414 4.138 4.550 0.003 0.000 0.482 114 Y C 0.891 176.779 175.900 -0.020 0.000 1.231 114 Y CA 2.095 60.231 58.100 0.061 0.000 2.675 114 Y CB -1.824 36.702 38.460 0.109 0.000 0.944 114 Y HN 0.840 nan 8.280 nan 0.000 0.535 115 N N 1.639 120.194 118.700 -0.241 0.000 2.336 115 N HA 0.081 4.823 4.740 0.003 0.000 0.189 115 N C -0.144 175.249 175.510 -0.195 0.000 1.113 115 N CA 0.793 53.641 53.050 -0.337 0.000 0.858 115 N CB -0.255 38.018 38.487 -0.357 0.000 0.970 115 N HN 0.535 nan 8.380 nan 0.000 0.471 116 K N 0.363 120.690 120.400 -0.122 0.000 4.040 116 K HA -0.137 4.185 4.320 0.003 0.000 0.279 116 K C -2.116 174.430 176.600 -0.089 0.000 0.890 116 K CA 0.235 56.475 56.287 -0.078 0.000 0.782 116 K CB -1.395 31.074 32.500 -0.051 0.000 1.613 116 K HN 0.394 nan 8.250 nan 0.000 0.440 117 P HA -0.022 nan 4.420 nan 0.000 0.270 117 P C 0.172 177.441 177.300 -0.052 0.000 1.223 117 P CA -0.181 62.858 63.100 -0.102 0.000 0.785 117 P CB 0.649 32.260 31.700 -0.150 0.000 0.923 118 S N 0.871 116.551 115.700 -0.034 0.000 2.669 118 S HA 0.133 4.605 4.470 0.003 0.000 0.270 118 S C 1.158 175.771 174.600 0.022 0.000 1.225 118 S CA -0.619 57.576 58.200 -0.007 0.000 0.991 118 S CB 0.588 63.783 63.200 -0.008 0.000 0.987 118 S HN 0.322 nan 8.310 nan 0.000 0.552 119 Q N 0.511 120.332 119.800 0.036 0.000 2.152 119 Q HA -0.171 4.171 4.340 0.003 0.000 0.206 119 Q C 1.932 177.995 176.000 0.105 0.000 0.985 119 Q CA 1.990 57.836 55.803 0.072 0.000 0.863 119 Q CB -0.590 28.180 28.738 0.053 0.000 0.904 119 Q HN 0.913 nan 8.270 nan 0.000 0.422 120 E N -0.104 120.136 120.200 0.068 0.000 2.046 120 E HA -0.078 4.274 4.350 0.003 0.000 0.190 120 E C 1.991 178.663 176.600 0.121 0.000 0.982 120 E CA 1.430 57.878 56.400 0.080 0.000 0.800 120 E CB -0.785 28.931 29.700 0.026 0.000 0.756 120 E HN 0.325 nan 8.360 nan 0.000 0.449 121 G N 0.794 109.631 108.800 0.062 0.000 2.513 121 G HA2 -0.328 3.634 3.960 0.003 0.000 0.219 121 G HA3 -0.328 3.634 3.960 0.003 0.000 0.219 121 G C 1.660 176.586 174.900 0.043 0.000 1.160 121 G CA 1.578 46.698 45.100 0.034 0.000 0.767 121 G HN 0.306 nan 8.290 nan 0.000 0.571 122 M N -1.048 118.581 119.600 0.048 0.000 2.117 122 M HA 0.010 4.492 4.480 0.003 0.000 0.262 122 M C 2.357 178.756 176.300 0.164 0.000 1.065 122 M CA 1.341 56.661 55.300 0.032 0.000 1.114 122 M CB -0.495 32.178 32.600 0.121 0.000 1.361 122 M HN 0.336 nan 8.290 nan 0.000 0.408 123 Y N 1.623 122.008 120.300 0.141 0.000 2.049 123 Y HA -0.332 4.220 4.550 0.003 0.000 0.277 123 Y C 2.503 178.483 175.900 0.132 0.000 1.143 123 Y CA 2.036 60.239 58.100 0.171 0.000 1.115 123 Y CB -0.349 38.181 38.460 0.118 0.000 0.975 123 Y HN 0.205 nan 8.280 nan 0.000 0.487 124 Q N -1.351 118.655 119.800 0.343 0.000 2.234 124 Q HA -0.289 4.053 4.340 0.003 0.000 0.206 124 Q C 1.984 178.010 176.000 0.043 0.000 0.980 124 Q CA 1.667 57.588 55.803 0.196 0.000 0.869 124 Q CB -0.343 28.499 28.738 0.173 0.000 0.912 124 Q HN 0.689 nan 8.270 nan 0.000 0.436 125 H N -0.251 118.758 119.070 -0.102 0.000 2.276 125 H HA -0.127 4.431 4.556 0.003 0.000 0.301 125 H C 1.445 176.633 175.328 -0.234 0.000 1.073 125 H CA 1.761 57.669 56.048 -0.232 0.000 1.311 125 H CB -0.134 29.381 29.762 -0.411 0.000 1.379 125 H HN 0.114 nan 8.280 nan 0.000 0.494 126 F N 1.082 120.954 119.950 -0.131 0.000 2.186 126 F HA -0.026 4.503 4.527 0.003 0.000 0.299 126 F C 2.638 178.254 175.800 -0.307 0.000 1.090 126 F CA 1.164 59.029 58.000 -0.225 0.000 1.307 126 F CB -0.461 38.471 39.000 -0.113 0.000 1.019 126 F HN 0.159 nan 8.300 nan 0.000 0.489 127 K N 0.469 120.765 120.400 -0.174 0.000 2.063 127 K HA -0.193 4.129 4.320 0.003 0.000 0.208 127 K C 2.245 178.788 176.600 -0.095 0.000 1.048 127 K CA 1.283 57.453 56.287 -0.195 0.000 0.928 127 K CB -0.351 32.026 32.500 -0.205 0.000 0.713 127 K HN 0.241 nan 8.250 nan 0.000 0.442 128 A N 1.542 124.306 122.820 -0.093 0.000 1.858 128 A HA -0.157 4.165 4.320 0.003 0.000 0.216 128 A C 2.138 179.665 177.584 -0.095 0.000 1.190 128 A CA 1.536 53.530 52.037 -0.072 0.000 0.617 128 A CB -0.644 18.305 19.000 -0.084 0.000 0.827 128 A HN 0.310 nan 8.150 nan 0.000 0.443 129 I N -0.084 120.386 120.570 -0.167 0.000 2.194 129 I HA -0.329 3.843 4.170 0.003 0.000 0.246 129 I C 2.721 178.790 176.117 -0.082 0.000 1.093 129 I CA 1.357 62.585 61.300 -0.120 0.000 1.355 129 I CB -0.261 37.657 38.000 -0.138 0.000 1.046 129 I HN 0.360 nan 8.210 nan 0.000 0.413 130 A N -0.686 122.046 122.820 -0.146 0.000 2.206 130 A HA -0.112 4.210 4.320 0.003 0.000 0.211 130 A C 1.698 179.212 177.584 -0.117 0.000 1.158 130 A CA 1.115 53.011 52.037 -0.235 0.000 0.761 130 A CB -0.276 18.365 19.000 -0.599 0.000 0.801 130 A HN 0.298 nan 8.150 nan 0.000 0.473 131 D N -0.569 119.820 120.400 -0.019 0.000 2.327 131 D HA 0.192 4.834 4.640 0.003 0.000 0.205 131 D C 1.914 178.246 176.300 0.053 0.000 0.989 131 D CA 0.969 55.025 54.000 0.093 0.000 0.873 131 D CB 0.123 40.989 40.800 0.110 0.000 0.955 131 D HN 0.365 nan 8.370 nan 0.000 0.515 132 A N -0.353 122.478 122.820 0.019 0.000 2.206 132 A HA 0.170 4.492 4.320 0.003 0.000 0.211 132 A C 1.124 178.722 177.584 0.024 0.000 1.158 132 A CA 0.488 52.536 52.037 0.019 0.000 0.761 132 A CB 0.225 19.229 19.000 0.006 0.000 0.801 132 A HN 0.108 nan 8.150 nan 0.000 0.473 133 S N -2.374 113.342 115.700 0.026 0.000 2.588 133 S HA 0.379 4.851 4.470 0.003 0.000 0.269 133 S C -0.453 174.167 174.600 0.033 0.000 1.157 133 S CA -0.443 57.772 58.200 0.025 0.000 0.824 133 S CB 1.005 64.212 63.200 0.012 0.000 1.126 133 S HN 0.102 nan 8.310 nan 0.000 0.464 134 D N 0.744 121.163 120.400 0.032 0.000 2.144 134 D HA 0.030 4.672 4.640 0.003 0.000 0.200 134 D C 0.698 177.021 176.300 0.037 0.000 0.978 134 D CA 0.768 54.790 54.000 0.037 0.000 0.833 134 D CB -0.200 40.619 40.800 0.033 0.000 0.961 134 D HN 0.325 nan 8.370 nan 0.000 0.470 135 L N 2.165 123.404 121.223 0.028 0.000 2.562 135 L HA 0.122 4.464 4.340 0.003 0.000 0.271 135 L C -2.236 174.648 176.870 0.022 0.000 1.167 135 L CA -1.058 53.796 54.840 0.023 0.000 0.917 135 L CB 0.164 42.222 42.059 -0.002 0.000 1.187 135 L HN -0.190 nan 8.230 nan 0.000 0.482 136 P HA 0.113 nan 4.420 nan 0.000 0.269 136 P C -0.722 176.585 177.300 0.012 0.000 1.209 136 P CA -0.087 63.035 63.100 0.037 0.000 0.776 136 P CB 0.494 32.230 31.700 0.061 0.000 0.876 137 I N 3.477 124.046 120.570 -0.002 0.000 2.437 137 I HA 0.375 4.547 4.170 0.003 0.000 0.298 137 I C 0.483 176.580 176.117 -0.034 0.000 0.984 137 I CA -0.688 60.599 61.300 -0.022 0.000 1.214 137 I CB 0.796 38.770 38.000 -0.043 0.000 1.365 137 I HN 0.240 nan 8.210 nan 0.000 0.469 138 I N 5.927 126.472 120.570 -0.043 0.000 2.474 138 I HA 0.444 4.616 4.170 0.003 0.000 0.294 138 I C -0.145 175.933 176.117 -0.065 0.000 1.005 138 I CA -0.723 60.536 61.300 -0.067 0.000 1.113 138 I CB 2.128 40.084 38.000 -0.073 0.000 1.289 138 I HN 0.269 nan 8.210 nan 0.000 0.436 139 I N 5.163 125.666 120.570 -0.111 0.000 2.365 139 I HA 0.149 4.321 4.170 0.003 0.000 0.291 139 I C -0.880 175.285 176.117 0.080 0.000 1.004 139 I CA -0.578 60.612 61.300 -0.183 0.000 1.311 139 I CB 0.871 38.622 38.000 -0.414 0.000 1.401 139 I HN 0.456 nan 8.210 nan 0.000 0.491 140 Y N 6.736 127.046 120.300 0.017 0.000 2.434 140 Y HA 0.346 4.898 4.550 0.003 0.000 0.341 140 Y C -0.478 175.495 175.900 0.122 0.000 0.965 140 Y CA -1.571 56.578 58.100 0.081 0.000 1.205 140 Y CB 0.667 39.194 38.460 0.111 0.000 1.121 140 Y HN 0.494 nan 8.280 nan 0.000 0.507 141 N N 7.084 125.862 118.700 0.130 0.000 2.621 141 N HA 0.285 5.027 4.740 0.003 0.000 0.237 141 N C -1.535 173.909 175.510 -0.110 0.000 0.997 141 N CA -0.145 52.909 53.050 0.008 0.000 0.918 141 N CB 0.148 38.688 38.487 0.088 0.000 1.122 141 N HN 0.737 nan 8.380 nan 0.000 0.510 142 I N 5.104 125.494 120.570 -0.299 0.000 2.641 142 I HA 0.359 4.530 4.170 0.003 0.000 0.275 142 I C -1.916 174.110 176.117 -0.151 0.000 1.129 142 I CA -2.314 58.832 61.300 -0.255 0.000 1.094 142 I CB 1.778 39.505 38.000 -0.455 0.000 1.232 142 I HN 0.348 nan 8.210 nan 0.000 0.503 143 P HA -0.063 nan 4.420 nan 0.000 0.221 143 P C 1.478 178.757 177.300 -0.036 0.000 1.145 143 P CA 0.977 64.056 63.100 -0.036 0.000 0.795 143 P CB 0.183 31.873 31.700 -0.016 0.000 0.775 144 G N -0.649 108.123 108.800 -0.047 0.000 2.534 144 G HA2 -0.176 3.786 3.960 0.003 0.000 0.217 144 G HA3 -0.176 3.786 3.960 0.003 0.000 0.217 144 G C 1.657 176.531 174.900 -0.044 0.000 1.128 144 G CA 0.258 45.333 45.100 -0.042 0.000 0.784 144 G HN 0.268 nan 8.290 nan 0.000 0.542 145 R N -1.356 119.110 120.500 -0.058 0.000 2.344 145 R HA 0.279 4.621 4.340 0.003 0.000 0.209 145 R C 1.400 177.683 176.300 -0.029 0.000 0.886 145 R CA 0.058 56.125 56.100 -0.056 0.000 1.040 145 R CB 0.744 31.000 30.300 -0.073 0.000 1.114 145 R HN 0.271 nan 8.270 nan 0.000 0.547 146 V N -0.184 119.723 119.914 -0.013 0.000 3.612 146 V HA -0.004 4.118 4.120 0.003 0.000 0.268 146 V C 1.193 177.313 176.094 0.043 0.000 1.365 146 V CA 0.501 62.832 62.300 0.052 0.000 1.044 146 V CB 1.197 33.049 31.823 0.049 0.000 0.820 146 V HN 0.077 nan 8.190 nan 0.000 0.444 147 V N -1.413 118.509 119.914 0.014 0.000 0.597 147 V HA -0.298 3.824 4.120 0.003 0.000 0.092 147 V C 1.087 177.184 176.094 0.006 0.000 1.770 147 V CA 1.291 63.598 62.300 0.011 0.000 3.378 147 V CB -1.737 30.100 31.823 0.023 0.000 0.663 147 V HN 0.567 nan 8.190 nan 0.000 0.683 148 V N 0.727 120.645 119.914 0.008 0.000 2.999 148 V HA 0.473 4.595 4.120 0.003 0.000 0.307 148 V C 0.085 176.187 176.094 0.013 0.000 1.084 148 V CA 0.230 62.533 62.300 0.006 0.000 1.155 148 V CB 0.936 32.758 31.823 -0.002 0.000 0.975 148 V HN 0.661 nan 8.190 nan 0.000 0.490 149 E N 2.440 122.652 120.200 0.020 0.000 2.222 149 E HA 0.446 4.797 4.350 0.003 0.000 0.267 149 E C -1.336 175.298 176.600 0.057 0.000 0.884 149 E CA -1.087 55.333 56.400 0.032 0.000 0.764 149 E CB 2.299 32.012 29.700 0.021 0.000 1.169 149 E HN 0.626 nan 8.360 nan 0.000 0.413 150 L N 3.321 124.597 121.223 0.088 0.000 2.361 150 L HA 0.105 4.447 4.340 0.003 0.000 0.278 150 L C 0.406 177.326 176.870 0.082 0.000 1.113 150 L CA 0.257 55.167 54.840 0.118 0.000 0.849 150 L CB 0.406 42.566 42.059 0.169 0.000 1.155 150 L HN 0.599 nan 8.230 nan 0.000 0.452 151 T N 3.111 117.705 114.554 0.067 0.000 2.898 151 T HA 0.269 4.621 4.350 0.003 0.000 0.301 151 T C -1.764 172.959 174.700 0.039 0.000 1.049 151 T CA -1.339 60.779 62.100 0.030 0.000 1.095 151 T CB 0.658 69.529 68.868 0.004 0.000 0.976 151 T HN 0.482 nan 8.240 nan 0.000 0.539 152 P HA -0.154 nan 4.420 nan 0.000 0.216 152 P C 1.520 178.865 177.300 0.075 0.000 1.150 152 P CA 1.293 64.420 63.100 0.046 0.000 0.843 152 P CB 0.065 31.716 31.700 -0.081 0.000 0.787 153 E N -0.897 119.312 120.200 0.015 0.000 2.051 153 E HA -0.164 4.188 4.350 0.003 0.000 0.192 153 E C 1.435 178.074 176.600 0.065 0.000 0.991 153 E CA 1.858 58.282 56.400 0.040 0.000 0.799 153 E CB -0.671 29.026 29.700 -0.005 0.000 0.748 153 E HN 0.114 nan 8.360 nan 0.000 0.449 154 T N 0.922 115.523 114.554 0.078 0.000 2.821 154 T HA -0.148 4.204 4.350 0.003 0.000 0.267 154 T C 1.687 176.484 174.700 0.162 0.000 1.046 154 T CA 1.419 63.602 62.100 0.138 0.000 1.139 154 T CB -0.226 68.734 68.868 0.153 0.000 0.871 154 T HN 0.171 nan 8.240 nan 0.000 0.454 155 M N 0.964 120.636 119.600 0.119 0.000 2.159 155 M HA 0.087 4.569 4.480 0.003 0.000 0.263 155 M C 1.694 178.010 176.300 0.027 0.000 1.063 155 M CA 1.519 56.877 55.300 0.097 0.000 1.110 155 M CB -0.576 32.092 32.600 0.112 0.000 1.374 155 M HN 0.163 nan 8.290 nan 0.000 0.411 156 L N -1.281 119.955 121.223 0.022 0.000 2.492 156 L HA -0.035 4.307 4.340 0.003 0.000 0.223 156 L C 2.321 179.174 176.870 -0.027 0.000 1.132 156 L CA 0.356 55.159 54.840 -0.061 0.000 0.850 156 L CB -0.404 41.657 42.059 0.003 0.000 0.966 156 L HN 0.262 nan 8.230 nan 0.000 0.454 157 R N -0.028 120.514 120.500 0.070 0.000 2.062 157 R HA -0.055 4.287 4.340 0.003 0.000 0.229 157 R C 2.234 178.653 176.300 0.197 0.000 1.128 157 R CA 1.119 57.312 56.100 0.155 0.000 0.960 157 R CB -0.208 30.252 30.300 0.267 0.000 0.855 157 R HN 0.251 nan 8.270 nan 0.000 0.432 158 L N 0.113 121.439 121.223 0.172 0.000 2.093 158 L HA -0.105 4.237 4.340 0.003 0.000 0.208 158 L C 2.574 179.491 176.870 0.078 0.000 1.085 158 L CA 1.077 55.971 54.840 0.091 0.000 0.755 158 L CB -0.519 41.550 42.059 0.016 0.000 0.904 158 L HN 0.249 nan 8.230 nan 0.000 0.435 159 A N -0.458 122.329 122.820 -0.056 0.000 2.024 159 A HA -0.230 4.092 4.320 0.003 0.000 0.220 159 A C 1.726 179.268 177.584 -0.071 0.000 1.164 159 A CA 1.820 53.708 52.037 -0.248 0.000 0.643 159 A CB -0.464 17.872 19.000 -1.107 0.000 0.806 159 A HN 0.329 nan 8.150 nan 0.000 0.451 160 D N -0.987 119.402 120.400 -0.017 0.000 2.378 160 D HA -0.021 4.621 4.640 0.003 0.000 0.227 160 D C 0.421 176.767 176.300 0.077 0.000 1.012 160 D CA 0.350 54.362 54.000 0.020 0.000 0.905 160 D CB -0.274 40.539 40.800 0.022 0.000 0.895 160 D HN 0.508 nan 8.370 nan 0.000 0.532 161 H N 0.293 119.383 119.070 0.033 0.000 2.620 161 H HA 0.093 4.651 4.556 0.003 0.000 0.313 161 H C -1.583 173.775 175.328 0.049 0.000 1.075 161 H CA -1.732 54.340 56.048 0.041 0.000 1.397 161 H CB 1.815 31.593 29.762 0.026 0.000 1.446 161 H HN -0.176 nan 8.280 nan 0.000 0.493 162 P HA -0.184 nan 4.420 nan 0.000 0.216 162 P C 1.174 178.622 177.300 0.247 0.000 1.157 162 P CA 1.381 64.565 63.100 0.140 0.000 0.880 162 P CB 0.439 32.163 31.700 0.040 0.000 0.791 163 N N -1.068 117.901 118.700 0.448 0.000 2.463 163 N HA 0.024 4.766 4.740 0.003 0.000 0.181 163 N C 0.207 175.767 175.510 0.083 0.000 1.078 163 N CA 0.191 53.367 53.050 0.210 0.000 0.902 163 N CB -0.381 38.199 38.487 0.155 0.000 0.970 163 N HN 0.107 nan 8.380 nan 0.000 0.451 164 I N 1.912 122.542 120.570 0.100 0.000 2.301 164 I HA 0.128 4.300 4.170 0.003 0.000 0.292 164 I C 1.102 177.342 176.117 0.204 0.000 1.046 164 I CA -0.230 61.117 61.300 0.078 0.000 1.282 164 I CB 0.875 38.900 38.000 0.042 0.000 1.409 164 I HN 0.056 nan 8.210 nan 0.000 0.484 165 I N 2.584 123.218 120.570 0.107 0.000 4.082 165 I HA 0.652 4.824 4.170 0.003 0.000 0.337 165 I C 0.570 176.561 176.117 -0.210 0.000 1.352 165 I CA -0.144 61.207 61.300 0.086 0.000 1.097 165 I CB 0.520 38.590 38.000 0.116 0.000 1.048 165 I HN 0.540 nan 8.210 nan 0.000 0.393 166 G N 0.235 108.728 108.800 -0.512 0.000 2.349 166 G HA2 0.482 4.443 3.960 0.003 0.000 0.294 166 G HA3 0.482 4.443 3.960 0.003 0.000 0.294 166 G C -2.065 172.512 174.900 -0.538 0.000 1.380 166 G CA -0.132 44.408 45.100 -0.935 0.000 0.811 166 G HN 0.147 nan 8.290 nan 0.000 0.519 167 V N -0.348 119.386 119.914 -0.300 0.000 2.851 167 V HA 0.751 4.873 4.120 0.003 0.000 0.307 167 V C -0.876 175.299 176.094 0.135 0.000 1.129 167 V CA -0.972 61.334 62.300 0.011 0.000 0.932 167 V CB 1.942 33.867 31.823 0.169 0.000 1.024 167 V HN 0.810 nan 8.190 nan 0.000 0.426 168 K N 4.230 124.729 120.400 0.165 0.000 2.231 168 K HA 0.362 4.684 4.320 0.003 0.000 0.275 168 K C -0.459 176.315 176.600 0.290 0.000 1.105 168 K CA -0.299 56.117 56.287 0.215 0.000 0.931 168 K CB 0.542 33.098 32.500 0.094 0.000 1.296 168 K HN 0.743 nan 8.250 nan 0.000 0.446 169 E N 3.196 123.534 120.200 0.230 0.000 2.130 169 E HA 0.119 4.471 4.350 0.003 0.000 0.284 169 E C -1.257 175.447 176.600 0.173 0.000 1.018 169 E CA -0.372 56.143 56.400 0.191 0.000 0.817 169 E CB 0.713 30.513 29.700 0.166 0.000 1.078 169 E HN 0.480 nan 8.360 nan 0.000 0.396 170 C N 5.069 124.457 119.300 0.147 0.000 3.163 170 C HA 0.306 4.768 4.460 0.003 0.000 0.228 170 C C 0.974 176.000 174.990 0.061 0.000 1.593 170 C CA 0.208 59.292 59.018 0.111 0.000 1.489 170 C CB -1.281 26.535 27.740 0.127 0.000 2.294 170 C HN 0.936 nan 8.230 nan 0.000 0.508 171 T N -1.792 112.800 114.554 0.063 0.000 3.330 171 T HA 0.416 4.768 4.350 0.003 0.000 0.185 171 T C 0.482 175.205 174.700 0.038 0.000 0.874 171 T CA 0.452 62.577 62.100 0.041 0.000 1.268 171 T CB 0.065 68.959 68.868 0.043 0.000 1.866 171 T HN 0.506 nan 8.240 nan 0.000 0.395 172 S N -0.100 115.626 115.700 0.044 0.000 2.569 172 S HA 0.585 5.057 4.470 0.003 0.000 0.280 172 S C 0.613 175.244 174.600 0.051 0.000 1.111 172 S CA -0.938 57.285 58.200 0.039 0.000 0.887 172 S CB 1.398 64.613 63.200 0.024 0.000 1.095 172 S HN 0.385 nan 8.310 nan 0.000 0.476 173 L N 1.372 122.622 121.223 0.045 0.000 2.265 173 L HA 0.013 4.354 4.340 0.003 0.000 0.215 173 L C 2.837 179.735 176.870 0.047 0.000 1.117 173 L CA 1.413 56.280 54.840 0.046 0.000 0.782 173 L CB -0.806 41.270 42.059 0.027 0.000 0.914 173 L HN 0.939 nan 8.230 nan 0.000 0.441 174 A N 0.177 123.022 122.820 0.041 0.000 1.929 174 A HA -0.156 4.166 4.320 0.003 0.000 0.216 174 A C 2.063 179.697 177.584 0.084 0.000 1.176 174 A CA 1.466 53.535 52.037 0.052 0.000 0.628 174 A CB -0.343 18.674 19.000 0.029 0.000 0.816 174 A HN 0.394 nan 8.150 nan 0.000 0.444 175 N N -0.502 118.241 118.700 0.071 0.000 2.109 175 N HA -0.110 4.632 4.740 0.003 0.000 0.188 175 N C 1.745 177.349 175.510 0.156 0.000 1.034 175 N CA 1.644 54.752 53.050 0.097 0.000 0.846 175 N CB -0.518 38.009 38.487 0.065 0.000 1.010 175 N HN 0.577 nan 8.380 nan 0.000 0.425 176 M N 0.822 120.492 119.600 0.118 0.000 2.202 176 M HA -0.131 4.351 4.480 0.003 0.000 0.262 176 M C 1.839 178.201 176.300 0.104 0.000 1.063 176 M CA 1.410 56.778 55.300 0.114 0.000 1.097 176 M CB 0.003 32.655 32.600 0.087 0.000 1.382 176 M HN 0.179 nan 8.290 nan 0.000 0.413 177 A N -0.599 122.280 122.820 0.098 0.000 1.883 177 A HA -0.259 4.063 4.320 0.003 0.000 0.217 177 A C 1.948 179.586 177.584 0.091 0.000 1.186 177 A CA 1.786 53.865 52.037 0.071 0.000 0.624 177 A CB -1.288 17.753 19.000 0.069 0.000 0.822 177 A HN 0.736 nan 8.150 nan 0.000 0.444 178 Y N -0.271 120.056 120.300 0.045 0.000 2.242 178 Y HA -0.112 4.440 4.550 0.003 0.000 0.291 178 Y C 1.945 177.918 175.900 0.122 0.000 1.137 178 Y CA 1.319 59.480 58.100 0.102 0.000 1.181 178 Y CB -0.079 38.457 38.460 0.128 0.000 0.989 178 Y HN 0.199 nan 8.280 nan 0.000 0.527 179 L N 0.407 121.793 121.223 0.270 0.000 2.017 179 L HA -0.232 4.110 4.340 0.003 0.000 0.208 179 L C 2.353 179.258 176.870 0.058 0.000 1.073 179 L CA 1.655 56.605 54.840 0.183 0.000 0.745 179 L CB -1.302 40.889 42.059 0.222 0.000 0.894 179 L HN 0.309 nan 8.230 nan 0.000 0.432 180 I N -0.783 119.808 120.570 0.035 0.000 2.399 180 I HA -0.272 3.900 4.170 0.003 0.000 0.254 180 I C 2.380 178.427 176.117 -0.116 0.000 1.146 180 I CA 1.017 62.305 61.300 -0.020 0.000 1.412 180 I CB -0.177 37.807 38.000 -0.027 0.000 1.076 180 I HN 0.337 nan 8.210 nan 0.000 0.432 181 E N -0.159 119.898 120.200 -0.240 0.000 2.230 181 E HA -0.089 4.263 4.350 0.003 0.000 0.192 181 E C 0.939 177.138 176.600 -0.667 0.000 0.987 181 E CA 1.065 57.166 56.400 -0.497 0.000 0.841 181 E CB 0.136 29.402 29.700 -0.722 0.000 0.783 181 E HN 0.650 nan 8.360 nan 0.000 0.481 182 H N -0.241 118.679 119.070 -0.250 0.000 2.662 182 H HA 0.121 4.679 4.556 0.003 0.000 0.268 182 H C -0.133 175.094 175.328 -0.167 0.000 1.152 182 H CA -0.343 55.559 56.048 -0.243 0.000 1.072 182 H CB 0.466 29.994 29.762 -0.390 0.000 1.660 182 H HN -0.047 nan 8.280 nan 0.000 0.584 183 K N 1.057 121.422 120.400 -0.058 0.000 2.380 183 K HA 0.175 4.497 4.320 0.003 0.000 0.267 183 K C -2.381 174.171 176.600 -0.080 0.000 0.990 183 K CA -1.293 54.948 56.287 -0.076 0.000 0.946 183 K CB 0.440 32.987 32.500 0.078 0.000 0.937 183 K HN -0.087 nan 8.250 nan 0.000 0.491 184 P HA 0.064 nan 4.420 nan 0.000 0.333 184 P C 0.020 177.307 177.300 -0.022 0.000 1.343 184 P CA -0.217 62.836 63.100 -0.077 0.000 0.761 184 P CB 0.347 31.984 31.700 -0.105 0.000 1.701 185 E N -0.873 119.302 120.200 -0.042 0.000 2.094 185 E HA 0.012 4.364 4.350 0.003 0.000 0.193 185 E C 0.292 176.748 176.600 -0.240 0.000 0.950 185 E CA 0.799 57.139 56.400 -0.100 0.000 0.842 185 E CB -0.313 29.324 29.700 -0.106 0.000 0.816 185 E HN 0.323 nan 8.360 nan 0.000 0.465 186 E N 0.623 120.676 120.200 -0.245 0.000 1.979 186 E HA 0.195 4.547 4.350 0.003 0.000 0.285 186 E C -1.120 175.464 176.600 -0.028 0.000 1.188 186 E CA -0.057 56.062 56.400 -0.468 0.000 1.214 186 E CB -0.350 29.191 29.700 -0.266 0.000 1.210 186 E HN 0.045 nan 8.360 nan 0.000 0.477 187 F N 2.019 121.892 119.950 -0.128 0.000 2.787 187 F HA 0.194 4.723 4.527 0.003 0.000 0.340 187 F C -1.418 174.457 175.800 0.124 0.000 1.232 187 F CA -0.972 57.058 58.000 0.050 0.000 1.051 187 F CB 0.895 39.902 39.000 0.012 0.000 1.330 187 F HN -0.019 nan 8.300 nan 0.000 0.522 188 L N 5.943 127.024 121.223 -0.237 0.000 2.357 188 L HA 0.522 4.864 4.340 0.003 0.000 0.273 188 L C -0.498 176.148 176.870 -0.374 0.000 1.080 188 L CA -0.604 54.113 54.840 -0.205 0.000 0.803 188 L CB 1.362 43.414 42.059 -0.013 0.000 1.174 188 L HN 0.463 nan 8.230 nan 0.000 0.443 189 I N 3.189 123.558 120.570 -0.334 0.000 2.411 189 I HA 0.336 4.508 4.170 0.003 0.000 0.284 189 I C -1.065 174.870 176.117 -0.304 0.000 1.012 189 I CA -0.175 61.027 61.300 -0.165 0.000 1.119 189 I CB 1.157 39.159 38.000 0.004 0.000 1.261 189 I HN 0.325 nan 8.210 nan 0.000 0.448 190 Y N 3.288 123.596 120.300 0.014 0.000 2.468 190 Y HA 0.553 5.105 4.550 0.003 0.000 0.342 190 Y C 0.516 176.459 175.900 0.072 0.000 1.021 190 Y CA -0.864 57.260 58.100 0.039 0.000 1.079 190 Y CB 1.980 40.452 38.460 0.020 0.000 1.226 190 Y HN 0.365 nan 8.280 nan 0.000 0.460 191 T N 0.828 115.530 114.554 0.247 0.000 2.889 191 T HA 0.337 4.688 4.350 0.003 0.000 0.291 191 T C 0.880 175.705 174.700 0.208 0.000 0.995 191 T CA -0.357 61.865 62.100 0.202 0.000 1.092 191 T CB 1.082 70.059 68.868 0.182 0.000 0.954 191 T HN 0.939 nan 8.240 nan 0.000 0.506 192 G N 1.214 110.126 108.800 0.187 0.000 3.707 192 G HA2 0.229 4.191 3.960 0.003 0.000 0.286 192 G HA3 0.229 4.191 3.960 0.003 0.000 0.286 192 G C 0.064 175.043 174.900 0.132 0.000 1.112 192 G CA -0.263 44.936 45.100 0.165 0.000 0.861 192 G HN 0.515 nan 8.290 nan 0.000 0.534 193 E N 0.790 121.069 120.200 0.131 0.000 2.267 193 E HA 0.151 4.503 4.350 0.003 0.000 0.248 193 E C -0.150 176.535 176.600 0.142 0.000 0.899 193 E CA -0.444 56.007 56.400 0.086 0.000 0.764 193 E CB 1.239 30.989 29.700 0.083 0.000 1.227 193 E HN 0.069 nan 8.360 nan 0.000 0.421 194 D N 2.088 122.574 120.400 0.144 0.000 2.144 194 D HA -0.116 4.526 4.640 0.003 0.000 0.199 194 D C 1.449 177.854 176.300 0.174 0.000 0.984 194 D CA 1.052 55.186 54.000 0.223 0.000 0.834 194 D CB 0.339 41.278 40.800 0.232 0.000 0.955 194 D HN 0.589 nan 8.370 nan 0.000 0.465 195 G N -0.269 108.566 108.800 0.058 0.000 2.848 195 G HA2 -0.117 3.845 3.960 0.003 0.000 0.208 195 G HA3 -0.117 3.845 3.960 0.003 0.000 0.208 195 G C 0.883 175.874 174.900 0.151 0.000 1.152 195 G CA 0.148 45.272 45.100 0.039 0.000 0.789 195 G HN 0.059 nan 8.290 nan 0.000 0.531 196 D N -0.751 119.765 120.400 0.193 0.000 2.500 196 D HA 0.280 4.922 4.640 0.003 0.000 0.217 196 D C 2.208 178.654 176.300 0.243 0.000 1.159 196 D CA 0.370 54.524 54.000 0.256 0.000 0.828 196 D CB 0.682 41.598 40.800 0.193 0.000 1.039 196 D HN 0.172 nan 8.370 nan 0.000 0.512 197 A N 0.169 123.147 122.820 0.263 0.000 1.929 197 A HA -0.111 4.211 4.320 0.003 0.000 0.216 197 A C 1.923 179.584 177.584 0.129 0.000 1.176 197 A CA 0.669 52.858 52.037 0.254 0.000 0.628 197 A CB -0.810 18.454 19.000 0.441 0.000 0.816 197 A HN 0.291 nan 8.150 nan 0.000 0.444 198 F N 0.840 120.797 119.950 0.012 0.000 2.120 198 F HA -0.278 4.251 4.527 0.003 0.000 0.300 198 F C 2.130 177.824 175.800 -0.176 0.000 1.095 198 F CA 2.487 60.402 58.000 -0.141 0.000 1.249 198 F CB -0.505 38.367 39.000 -0.212 0.000 0.995 198 F HN 0.437 nan 8.300 nan 0.000 0.480 199 H N -0.501 118.535 119.070 -0.056 0.000 2.343 199 H HA 0.128 4.686 4.556 0.003 0.000 0.303 199 H C 2.397 177.616 175.328 -0.182 0.000 1.068 199 H CA 0.882 56.819 56.048 -0.185 0.000 1.359 199 H CB -0.484 29.321 29.762 0.071 0.000 1.402 199 H HN 0.338 nan 8.280 nan 0.000 0.515 200 A N 0.993 123.833 122.820 0.032 0.000 2.024 200 A HA -0.188 4.134 4.320 0.003 0.000 0.220 200 A C 2.032 179.541 177.584 -0.125 0.000 1.164 200 A CA 1.396 53.424 52.037 -0.015 0.000 0.643 200 A CB -0.305 18.718 19.000 0.038 0.000 0.806 200 A HN 0.209 nan 8.150 nan 0.000 0.451 201 M N 0.958 120.413 119.600 -0.242 0.000 2.073 201 M HA -0.107 4.375 4.480 0.003 0.000 0.259 201 M C 1.678 177.797 176.300 -0.301 0.000 1.079 201 M CA 1.733 56.823 55.300 -0.351 0.000 1.131 201 M CB -1.836 30.419 32.600 -0.574 0.000 1.316 201 M HN 0.754 nan 8.290 nan 0.000 0.415 202 N N 0.167 118.646 118.700 -0.368 0.000 2.626 202 N HA -0.112 4.630 4.740 0.003 0.000 0.193 202 N C 1.413 176.812 175.510 -0.185 0.000 1.213 202 N CA 0.328 53.205 53.050 -0.288 0.000 0.914 202 N CB -0.066 38.204 38.487 -0.362 0.000 0.994 202 N HN 0.190 nan 8.380 nan 0.000 0.447 203 L N 0.092 121.222 121.223 -0.155 0.000 2.416 203 L HA 0.297 4.639 4.340 0.003 0.000 0.216 203 L C 1.179 177.997 176.870 -0.087 0.000 1.098 203 L CA 1.074 55.859 54.840 -0.093 0.000 0.840 203 L CB 0.023 42.050 42.059 -0.054 0.000 0.981 203 L HN 0.384 nan 8.230 nan 0.000 0.462 204 G N -1.507 107.227 108.800 -0.109 0.000 2.148 204 G HA2 0.015 3.977 3.960 0.003 0.000 0.120 204 G HA3 0.015 3.977 3.960 0.003 0.000 0.120 204 G C 0.336 175.176 174.900 -0.099 0.000 1.034 204 G CA -0.089 44.952 45.100 -0.099 0.000 0.710 204 G HN 0.632 nan 8.290 nan 0.000 0.495 205 A N -0.168 122.582 122.820 -0.116 0.000 2.296 205 A HA 0.645 4.967 4.320 0.003 0.000 0.264 205 A C 1.098 178.574 177.584 -0.180 0.000 1.097 205 A CA 0.517 52.475 52.037 -0.130 0.000 0.811 205 A CB 0.473 19.413 19.000 -0.100 0.000 1.072 205 A HN 0.112 nan 8.150 nan 0.000 0.495 206 D N -0.507 119.725 120.400 -0.281 0.000 2.305 206 D HA 0.304 4.946 4.640 0.003 0.000 0.206 206 D C 0.934 177.124 176.300 -0.183 0.000 0.974 206 D CA 1.577 55.396 54.000 -0.302 0.000 0.871 206 D CB 0.582 41.081 40.800 -0.502 0.000 0.947 206 D HN 0.805 nan 8.370 nan 0.000 0.516 207 G N -0.074 108.652 108.800 -0.122 0.000 2.455 207 G HA2 0.233 4.195 3.960 0.003 0.000 0.223 207 G HA3 0.233 4.195 3.960 0.003 0.000 0.223 207 G C -1.963 173.153 174.900 0.360 0.000 1.226 207 G CA -0.084 45.140 45.100 0.206 0.000 0.948 207 G HN 0.109 nan 8.290 nan 0.000 0.478 208 V N 0.299 120.511 119.914 0.498 0.000 2.876 208 V HA 0.774 4.896 4.120 0.003 0.000 0.312 208 V C -0.900 175.349 176.094 0.258 0.000 1.085 208 V CA -1.045 61.491 62.300 0.394 0.000 0.945 208 V CB 1.711 33.781 31.823 0.412 0.000 1.017 208 V HN 0.709 nan 8.190 nan 0.000 0.428 209 I N 5.548 126.212 120.570 0.157 0.000 2.337 209 I HA 0.384 4.556 4.170 0.003 0.000 0.285 209 I C 0.275 176.438 176.117 0.076 0.000 1.041 209 I CA 0.116 61.429 61.300 0.022 0.000 1.199 209 I CB 1.403 39.341 38.000 -0.105 0.000 1.370 209 I HN 0.660 nan 8.210 nan 0.000 0.470 210 S N 4.137 119.891 115.700 0.091 0.000 2.651 210 S HA 0.509 4.980 4.470 0.003 0.000 0.291 210 S C 0.662 175.374 174.600 0.186 0.000 1.141 210 S CA -0.530 57.761 58.200 0.152 0.000 1.027 210 S CB 2.008 65.293 63.200 0.141 0.000 1.043 210 S HN 0.350 nan 8.310 nan 0.000 0.530 211 V N 2.648 122.724 119.914 0.271 0.000 3.048 211 V HA 0.223 4.345 4.120 0.003 0.000 0.241 211 V C 2.359 178.642 176.094 0.314 0.000 1.129 211 V CA 1.190 63.684 62.300 0.323 0.000 1.128 211 V CB -0.527 31.476 31.823 0.299 0.000 0.849 211 V HN 0.934 nan 8.190 nan 0.000 0.475 212 A N 0.848 123.819 122.820 0.253 0.000 2.168 212 A HA -0.101 4.221 4.320 0.003 0.000 0.215 212 A C 2.336 180.050 177.584 0.216 0.000 1.152 212 A CA 1.459 53.634 52.037 0.230 0.000 0.716 212 A CB -0.500 18.676 19.000 0.293 0.000 0.794 212 A HN 0.653 nan 8.150 nan 0.000 0.465 213 S N -0.686 115.106 115.700 0.154 0.000 2.469 213 S HA -0.210 4.262 4.470 0.003 0.000 0.238 213 S C 1.659 176.277 174.600 0.030 0.000 0.998 213 S CA 1.081 59.312 58.200 0.053 0.000 0.957 213 S CB -0.901 62.287 63.200 -0.020 0.000 0.764 213 S HN 0.702 nan 8.310 nan 0.000 0.514 214 H N 2.036 121.142 119.070 0.059 0.000 2.422 214 H HA -0.050 4.508 4.556 0.003 0.000 0.298 214 H C 2.188 177.540 175.328 0.041 0.000 1.098 214 H CA 2.000 58.069 56.048 0.036 0.000 1.315 214 H CB -0.017 29.744 29.762 -0.001 0.000 1.382 214 H HN 0.821 nan 8.280 nan 0.000 0.523 215 T N -4.442 110.223 114.554 0.185 0.000 2.993 215 T HA 0.115 4.467 4.350 0.003 0.000 0.260 215 T C 1.080 175.861 174.700 0.134 0.000 0.939 215 T CA -0.341 61.844 62.100 0.142 0.000 0.886 215 T CB 0.311 69.238 68.868 0.098 0.000 1.209 215 T HN 0.184 nan 8.240 nan 0.000 0.518 216 N N 0.645 119.430 118.700 0.141 0.000 2.184 216 N HA 0.185 4.927 4.740 0.003 0.000 0.234 216 N C 1.552 177.101 175.510 0.065 0.000 1.282 216 N CA 0.288 53.422 53.050 0.139 0.000 0.877 216 N CB 0.918 39.564 38.487 0.266 0.000 1.184 216 N HN 0.452 nan 8.380 nan 0.000 0.510 217 G N 0.595 109.428 108.800 0.055 0.000 2.615 217 G HA2 -0.211 3.751 3.960 0.003 0.000 0.213 217 G HA3 -0.211 3.751 3.960 0.003 0.000 0.213 217 G C 1.016 175.928 174.900 0.020 0.000 1.135 217 G CA 0.707 45.814 45.100 0.012 0.000 0.772 217 G HN 0.151 nan 8.290 nan 0.000 0.542 218 D N 0.746 121.185 120.400 0.064 0.000 2.154 218 D HA -0.037 4.605 4.640 0.003 0.000 0.211 218 D C 2.679 178.933 176.300 -0.076 0.000 0.977 218 D CA 1.172 55.206 54.000 0.057 0.000 0.869 218 D CB -0.143 40.754 40.800 0.161 0.000 1.022 218 D HN 0.576 nan 8.370 nan 0.000 0.461 219 E N 0.308 120.455 120.200 -0.089 0.000 2.153 219 E HA -0.194 4.158 4.350 0.003 0.000 0.194 219 E C 2.051 178.475 176.600 -0.295 0.000 0.988 219 E CA 0.787 57.089 56.400 -0.163 0.000 0.811 219 E CB -0.333 29.276 29.700 -0.153 0.000 0.746 219 E HN 0.289 nan 8.360 nan 0.000 0.466 220 M N 0.934 120.299 119.600 -0.393 0.000 2.084 220 M HA -0.202 4.280 4.480 0.003 0.000 0.259 220 M C 2.577 178.630 176.300 -0.411 0.000 1.072 220 M CA 2.279 57.282 55.300 -0.495 0.000 1.107 220 M CB -0.704 31.606 32.600 -0.484 0.000 1.299 220 M HN 0.275 nan 8.290 nan 0.000 0.413 221 H N 0.139 118.914 119.070 -0.492 0.000 2.390 221 H HA -0.186 4.372 4.556 0.003 0.000 0.298 221 H C 1.896 177.059 175.328 -0.275 0.000 1.106 221 H CA 2.250 58.019 56.048 -0.465 0.000 1.297 221 H CB -0.114 29.176 29.762 -0.787 0.000 1.375 221 H HN 0.470 nan 8.280 nan 0.000 0.509 222 E N -0.386 119.586 120.200 -0.380 0.000 2.106 222 E HA -0.202 4.150 4.350 0.003 0.000 0.192 222 E C 2.261 178.754 176.600 -0.178 0.000 0.984 222 E CA 1.151 57.381 56.400 -0.284 0.000 0.806 222 E CB -0.111 29.507 29.700 -0.137 0.000 0.750 222 E HN 0.639 nan 8.360 nan 0.000 0.458 223 M N -0.392 119.142 119.600 -0.111 0.000 2.156 223 M HA -0.110 4.371 4.480 0.003 0.000 0.264 223 M C 1.538 177.931 176.300 0.154 0.000 1.067 223 M CA 1.163 56.479 55.300 0.026 0.000 1.131 223 M CB -0.001 32.617 32.600 0.030 0.000 1.368 223 M HN 0.079 nan 8.290 nan 0.000 0.416 224 F N 0.555 120.416 119.950 -0.147 0.000 2.186 224 F HA -0.140 4.389 4.527 0.003 0.000 0.299 224 F C 2.513 178.223 175.800 -0.151 0.000 1.090 224 F CA 1.505 59.435 58.000 -0.117 0.000 1.307 224 F CB -1.412 37.527 39.000 -0.102 0.000 1.019 224 F HN 0.160 nan 8.300 nan 0.000 0.489 225 T N 0.141 114.656 114.554 -0.065 0.000 2.580 225 T HA -0.265 4.087 4.350 0.003 0.000 0.265 225 T C 2.301 176.961 174.700 -0.066 0.000 1.063 225 T CA 1.865 63.879 62.100 -0.145 0.000 1.170 225 T CB -0.821 67.864 68.868 -0.305 0.000 0.863 225 T HN 0.266 nan 8.240 nan 0.000 0.418 226 A N 1.076 123.866 122.820 -0.050 0.000 1.903 226 A HA -0.151 4.171 4.320 0.003 0.000 0.219 226 A C 2.277 179.857 177.584 -0.006 0.000 1.191 226 A CA 1.885 53.914 52.037 -0.015 0.000 0.638 226 A CB -0.974 18.031 19.000 0.009 0.000 0.823 226 A HN 0.617 nan 8.150 nan 0.000 0.451 227 I N -0.581 119.983 120.570 -0.011 0.000 2.394 227 I HA -0.232 3.940 4.170 0.003 0.000 0.251 227 I C 2.836 178.912 176.117 -0.069 0.000 1.136 227 I CA 0.984 62.252 61.300 -0.054 0.000 1.425 227 I CB -0.333 37.582 38.000 -0.142 0.000 1.079 227 I HN 0.359 nan 8.210 nan 0.000 0.425 228 A N 0.689 123.473 122.820 -0.059 0.000 1.968 228 A HA -0.113 4.209 4.320 0.003 0.000 0.217 228 A C 1.881 179.445 177.584 -0.033 0.000 1.169 228 A CA 1.033 53.041 52.037 -0.050 0.000 0.638 228 A CB -0.380 18.600 19.000 -0.034 0.000 0.812 228 A HN 0.476 nan 8.150 nan 0.000 0.446 229 E N 0.374 120.558 120.200 -0.027 0.000 2.403 229 E HA 0.216 4.568 4.350 0.003 0.000 0.188 229 E C -0.112 176.479 176.600 -0.014 0.000 1.056 229 E CA 0.048 56.437 56.400 -0.018 0.000 0.892 229 E CB -0.008 29.683 29.700 -0.015 0.000 1.049 229 E HN 0.264 nan 8.360 nan 0.000 0.465 230 S N 2.199 117.887 115.700 -0.020 0.000 3.317 230 S HA -0.191 4.281 4.470 0.003 0.000 0.358 230 S C -0.144 174.456 174.600 0.001 0.000 0.945 230 S CA 0.930 59.122 58.200 -0.013 0.000 1.279 230 S CB -1.023 62.168 63.200 -0.015 0.000 0.905 230 S HN 0.447 nan 8.310 nan 0.000 0.507 231 D N 1.016 121.420 120.400 0.007 0.000 2.781 231 D HA 0.290 4.932 4.640 0.003 0.000 0.254 231 D C 1.259 177.581 176.300 0.037 0.000 1.213 231 D CA -0.553 53.457 54.000 0.015 0.000 0.994 231 D CB -0.030 40.775 40.800 0.007 0.000 1.019 231 D HN 0.159 nan 8.370 nan 0.000 0.514 232 M N 0.913 120.542 119.600 0.049 0.000 2.279 232 M HA -0.123 4.359 4.480 0.003 0.000 0.264 232 M C 1.562 177.915 176.300 0.089 0.000 1.062 232 M CA 1.192 56.550 55.300 0.095 0.000 1.099 232 M CB -0.533 32.124 32.600 0.095 0.000 1.394 232 M HN 0.274 nan 8.290 nan 0.000 0.426 233 K N 0.140 120.571 120.400 0.050 0.000 2.057 233 K HA -0.160 4.162 4.320 0.003 0.000 0.207 233 K C 2.151 178.762 176.600 0.017 0.000 1.049 233 K CA 1.166 57.472 56.287 0.031 0.000 0.931 233 K CB -0.245 32.267 32.500 0.021 0.000 0.714 233 K HN 0.290 nan 8.250 nan 0.000 0.440 234 K N 1.217 121.628 120.400 0.018 0.000 1.984 234 K HA -0.108 4.214 4.320 0.003 0.000 0.209 234 K C 2.358 178.961 176.600 0.004 0.000 1.046 234 K CA 1.179 57.470 56.287 0.006 0.000 0.934 234 K CB -0.243 32.259 32.500 0.003 0.000 0.717 234 K HN 0.137 nan 8.250 nan 0.000 0.438 235 A N 1.280 124.127 122.820 0.045 0.000 1.896 235 A HA -0.272 4.050 4.320 0.003 0.000 0.220 235 A C 2.340 179.899 177.584 -0.042 0.000 1.206 235 A CA 2.643 54.738 52.037 0.096 0.000 0.647 235 A CB -1.106 18.054 19.000 0.265 0.000 0.828 235 A HN 0.555 nan 8.150 nan 0.000 0.455 236 A N -0.931 121.827 122.820 -0.105 0.000 2.014 236 A HA 0.303 4.625 4.320 0.003 0.000 0.218 236 A C 2.446 179.896 177.584 -0.225 0.000 1.163 236 A CA 1.727 53.540 52.037 -0.373 0.000 0.652 236 A CB -0.883 17.991 19.000 -0.210 0.000 0.808 236 A HN 1.146 nan 8.150 nan 0.000 0.449 237 A N 0.529 123.287 122.820 -0.105 0.000 1.865 237 A HA -0.150 4.172 4.320 0.003 0.000 0.217 237 A C 2.081 179.629 177.584 -0.059 0.000 1.191 237 A CA 1.715 53.714 52.037 -0.063 0.000 0.623 237 A CB -0.662 18.320 19.000 -0.031 0.000 0.826 237 A HN 0.500 nan 8.150 nan 0.000 0.444 238 I N -0.798 119.735 120.570 -0.061 0.000 2.179 238 I HA -0.286 3.886 4.170 0.003 0.000 0.242 238 I C 2.728 178.847 176.117 0.004 0.000 1.088 238 I CA 1.765 63.043 61.300 -0.036 0.000 1.357 238 I CB -0.441 37.519 38.000 -0.067 0.000 1.051 238 I HN 0.449 nan 8.210 nan 0.000 0.409 239 Q N 1.692 121.444 119.800 -0.080 0.000 2.096 239 Q HA -0.242 4.100 4.340 0.003 0.000 0.208 239 Q C 2.221 178.214 176.000 -0.011 0.000 0.993 239 Q CA 1.949 57.715 55.803 -0.062 0.000 0.862 239 Q CB -0.245 28.183 28.738 -0.517 0.000 0.915 239 Q HN 0.359 nan 8.270 nan 0.000 0.416 240 R N -0.306 120.146 120.500 -0.079 0.000 2.148 240 R HA -0.049 4.293 4.340 0.003 0.000 0.227 240 R C 2.062 178.374 176.300 0.021 0.000 1.103 240 R CA 1.455 57.535 56.100 -0.033 0.000 0.983 240 R CB -0.089 30.183 30.300 -0.047 0.000 0.874 240 R HN 0.255 nan 8.270 nan 0.000 0.451 241 K N -0.610 119.819 120.400 0.048 0.000 2.379 241 K HA 0.007 4.329 4.320 0.003 0.000 0.194 241 K C 1.307 178.000 176.600 0.154 0.000 1.031 241 K CA 0.259 56.592 56.287 0.077 0.000 1.037 241 K CB 0.135 32.671 32.500 0.060 0.000 0.824 241 K HN 0.030 nan 8.250 nan 0.000 0.516 242 F N 1.543 121.489 119.950 -0.007 0.000 2.416 242 F HA 0.110 4.638 4.527 0.003 0.000 0.296 242 F C 1.520 177.342 175.800 0.036 0.000 1.099 242 F CA 0.324 58.335 58.000 0.018 0.000 1.427 242 F CB 0.029 39.041 39.000 0.021 0.000 1.079 242 F HN -0.163 nan 8.300 nan 0.000 0.536 243 I N 1.024 121.576 120.570 -0.031 0.000 2.252 243 I HA -0.167 4.005 4.170 0.003 0.000 0.245 243 I C -0.653 175.408 176.117 -0.093 0.000 1.102 243 I CA 0.956 62.190 61.300 -0.111 0.000 1.385 243 I CB -1.650 36.339 38.000 -0.019 0.000 1.064 243 I HN 0.029 nan 8.210 nan 0.000 0.414 244 P HA -0.145 nan 4.420 nan 0.000 0.218 244 P C 1.242 178.519 177.300 -0.037 0.000 1.149 244 P CA 1.424 64.511 63.100 -0.022 0.000 0.817 244 P CB -0.037 31.663 31.700 0.001 0.000 0.785 245 K N -0.593 119.772 120.400 -0.058 0.000 2.057 245 K HA -0.041 4.281 4.320 0.003 0.000 0.206 245 K C 1.990 178.521 176.600 -0.114 0.000 1.050 245 K CA 1.146 57.399 56.287 -0.057 0.000 0.935 245 K CB -0.923 31.587 32.500 0.017 0.000 0.715 245 K HN -0.008 nan 8.250 nan 0.000 0.439 246 V N 2.385 122.150 119.914 -0.248 0.000 2.261 246 V HA -0.286 3.836 4.120 0.003 0.000 0.246 246 V C 1.780 177.921 176.094 0.078 0.000 1.047 246 V CA 1.892 64.118 62.300 -0.123 0.000 1.015 246 V CB -0.805 30.871 31.823 -0.246 0.000 0.642 246 V HN 0.379 nan 8.190 nan 0.000 0.446 247 N N 0.364 119.077 118.700 0.022 0.000 2.096 247 N HA -0.277 4.465 4.740 0.003 0.000 0.195 247 N C 1.903 177.456 175.510 0.072 0.000 1.017 247 N CA 1.387 54.477 53.050 0.066 0.000 0.870 247 N CB -0.290 38.210 38.487 0.022 0.000 1.024 247 N HN 0.535 nan 8.380 nan 0.000 0.434 248 A N 1.310 124.136 122.820 0.010 0.000 1.902 248 A HA -0.092 4.230 4.320 0.003 0.000 0.217 248 A C 1.948 179.487 177.584 -0.076 0.000 1.181 248 A CA 0.961 52.982 52.037 -0.026 0.000 0.623 248 A CB -0.487 18.485 19.000 -0.047 0.000 0.818 248 A HN 0.144 nan 8.150 nan 0.000 0.443 249 L N -1.648 119.494 121.223 -0.136 0.000 2.349 249 L HA -0.060 4.282 4.340 0.003 0.000 0.220 249 L C 0.483 176.922 176.870 -0.719 0.000 1.130 249 L CA 1.583 56.181 54.840 -0.403 0.000 0.791 249 L CB -1.333 40.449 42.059 -0.462 0.000 0.918 249 L HN 0.470 nan 8.230 nan 0.000 0.444 250 F N -2.359 117.582 119.950 -0.016 0.000 2.810 250 F HA 0.224 4.753 4.527 0.003 0.000 0.353 250 F C 1.801 177.605 175.800 0.007 0.000 1.227 250 F CA -0.138 57.859 58.000 -0.005 0.000 1.210 250 F CB -0.210 38.783 39.000 -0.012 0.000 1.039 250 F HN -0.224 nan 8.300 nan 0.000 0.509 251 S N -0.315 115.448 115.700 0.105 0.000 2.406 251 S HA -0.081 4.391 4.470 0.003 0.000 0.228 251 S C -0.183 174.522 174.600 0.176 0.000 1.020 251 S CA 1.069 59.332 58.200 0.105 0.000 0.965 251 S CB -0.035 63.196 63.200 0.052 0.000 0.798 251 S HN 0.405 nan 8.310 nan 0.000 0.488 252 Y N 0.285 120.578 120.300 -0.012 0.000 2.581 252 Y HA 0.417 4.969 4.550 0.003 0.000 0.345 252 Y C -2.908 172.990 175.900 -0.003 0.000 1.036 252 Y CA -2.673 55.418 58.100 -0.016 0.000 1.042 252 Y CB 1.098 39.531 38.460 -0.044 0.000 1.289 252 Y HN -0.170 nan 8.280 nan 0.000 0.471 253 P HA -0.003 nan 4.420 nan 0.000 0.258 253 P C -0.617 176.669 177.300 -0.024 0.000 1.214 253 P CA 0.510 63.529 63.100 -0.134 0.000 0.872 253 P CB 0.251 31.803 31.700 -0.247 0.000 0.890 254 S N 5.214 120.937 115.700 0.038 0.000 2.573 254 S HA 0.016 4.488 4.470 0.003 0.000 0.297 254 S C -1.594 173.000 174.600 -0.011 0.000 1.280 254 S CA -0.642 57.546 58.200 -0.020 0.000 1.061 254 S CB -0.227 62.996 63.200 0.038 0.000 0.812 254 S HN 0.252 nan 8.310 nan 0.000 0.500 255 P HA 0.372 nan 4.420 nan 0.000 0.248 255 P C 0.497 177.728 177.300 -0.114 0.000 1.708 255 P CA -0.222 62.799 63.100 -0.132 0.000 1.062 255 P CB 0.131 31.725 31.700 -0.178 0.000 1.562 256 A N 1.554 124.352 122.820 -0.036 0.000 1.865 256 A HA -0.093 4.229 4.320 0.003 0.000 0.217 256 A C -0.251 177.295 177.584 -0.063 0.000 1.191 256 A CA 1.794 53.834 52.037 0.006 0.000 0.623 256 A CB -2.060 17.046 19.000 0.176 0.000 0.826 256 A HN 0.193 nan 8.150 nan 0.000 0.444 257 P HA -0.166 nan 4.420 nan 0.000 0.213 257 P C 1.822 179.011 177.300 -0.186 0.000 1.170 257 P CA 1.544 64.557 63.100 -0.146 0.000 0.902 257 P CB -0.212 31.381 31.700 -0.178 0.000 0.789 258 V N -0.190 119.579 119.914 -0.242 0.000 2.282 258 V HA -0.316 3.806 4.120 0.003 0.000 0.249 258 V C 2.245 178.217 176.094 -0.203 0.000 1.057 258 V CA 2.007 64.160 62.300 -0.244 0.000 1.032 258 V CB -0.807 30.810 31.823 -0.343 0.000 0.645 258 V HN 0.102 nan 8.190 nan 0.000 0.447 259 K N -0.244 120.040 120.400 -0.194 0.000 1.978 259 K HA -0.169 4.153 4.320 0.003 0.000 0.214 259 K C 2.277 178.824 176.600 -0.089 0.000 1.049 259 K CA 1.593 57.794 56.287 -0.143 0.000 0.939 259 K CB -0.634 31.794 32.500 -0.121 0.000 0.721 259 K HN 0.514 nan 8.250 nan 0.000 0.441 260 A N 1.482 124.243 122.820 -0.098 0.000 1.997 260 A HA -0.221 4.101 4.320 0.003 0.000 0.221 260 A C 2.100 179.624 177.584 -0.101 0.000 1.172 260 A CA 1.605 53.577 52.037 -0.108 0.000 0.645 260 A CB -0.756 18.145 19.000 -0.165 0.000 0.813 260 A HN 0.246 nan 8.150 nan 0.000 0.454 261 I N -0.962 119.550 120.570 -0.097 0.000 2.141 261 I HA -0.220 3.952 4.170 0.003 0.000 0.236 261 I C 2.373 178.553 176.117 0.104 0.000 1.071 261 I CA 1.143 62.425 61.300 -0.030 0.000 1.345 261 I CB -0.465 37.504 38.000 -0.051 0.000 1.066 261 I HN 0.270 nan 8.210 nan 0.000 0.406 262 L N 0.855 122.113 121.223 0.057 0.000 2.089 262 L HA -0.307 4.035 4.340 0.003 0.000 0.213 262 L C 2.334 179.314 176.870 0.183 0.000 1.079 262 L CA 1.370 56.291 54.840 0.135 0.000 0.758 262 L CB -0.809 41.265 42.059 0.025 0.000 0.891 262 L HN 0.377 nan 8.230 nan 0.000 0.433 263 N N -0.749 118.012 118.700 0.102 0.000 2.120 263 N HA -0.251 4.491 4.740 0.003 0.000 0.188 263 N C 1.759 177.338 175.510 0.115 0.000 1.024 263 N CA 1.511 54.615 53.050 0.089 0.000 0.852 263 N CB -0.387 38.135 38.487 0.058 0.000 1.003 263 N HN 0.446 nan 8.380 nan 0.000 0.424 264 Y N 0.995 121.305 120.300 0.016 0.000 2.293 264 Y HA 0.004 4.556 4.550 0.003 0.000 0.291 264 Y C 2.030 177.940 175.900 0.017 0.000 1.137 264 Y CA 1.302 59.432 58.100 0.049 0.000 1.202 264 Y CB -0.122 38.358 38.460 0.033 0.000 0.990 264 Y HN -0.017 nan 8.280 nan 0.000 0.537 265 M N -0.790 118.826 119.600 0.027 0.000 2.595 265 M HA 0.175 4.657 4.480 0.003 0.000 0.248 265 M C 1.662 177.748 176.300 -0.358 0.000 1.119 265 M CA 1.102 56.334 55.300 -0.115 0.000 1.079 265 M CB 0.264 32.954 32.600 0.149 0.000 1.472 265 M HN 0.556 nan 8.290 nan 0.000 0.501 266 G N -0.238 108.397 108.800 -0.275 0.000 2.231 266 G HA2 -0.235 3.727 3.960 0.003 0.000 0.206 266 G HA3 -0.235 3.727 3.960 0.003 0.000 0.206 266 G C 0.449 175.163 174.900 -0.309 0.000 0.996 266 G CA -0.430 44.463 45.100 -0.345 0.000 0.645 266 G HN 0.404 nan 8.290 nan 0.000 0.498 267 F N 1.523 121.438 119.950 -0.059 0.000 2.771 267 F HA 0.440 4.969 4.527 0.003 0.000 0.299 267 F C 1.354 177.135 175.800 -0.032 0.000 1.177 267 F CA 0.510 58.483 58.000 -0.046 0.000 1.450 267 F CB 0.027 38.986 39.000 -0.068 0.000 1.114 267 F HN 0.137 nan 8.300 nan 0.000 0.587 268 E N 0.450 120.703 120.200 0.087 0.000 2.272 268 E HA -0.255 4.097 4.350 0.003 0.000 0.160 268 E C 1.060 177.671 176.600 0.019 0.000 1.627 268 E CA 0.404 56.831 56.400 0.046 0.000 0.641 268 E CB -0.951 28.769 29.700 0.032 0.000 1.060 268 E HN 0.422 nan 8.360 nan 0.000 0.324 269 A N 1.846 124.672 122.820 0.010 0.000 2.067 269 A HA 0.431 4.753 4.320 0.003 0.000 0.217 269 A C 1.514 179.036 177.584 -0.103 0.000 1.156 269 A CA 1.475 53.469 52.037 -0.072 0.000 0.683 269 A CB -0.189 18.760 19.000 -0.085 0.000 0.808 269 A HN 1.570 nan 8.150 nan 0.000 0.455 270 G N -1.385 107.393 108.800 -0.036 0.000 2.698 270 G HA2 -0.059 3.903 3.960 0.003 0.000 0.225 270 G HA3 -0.059 3.903 3.960 0.003 0.000 0.225 270 G C -2.890 172.039 174.900 0.048 0.000 1.345 270 G CA -0.395 44.709 45.100 0.008 0.000 0.871 270 G HN 0.369 nan 8.290 nan 0.000 0.540 271 P HA 0.438 nan 4.420 nan 0.000 0.286 271 P C 0.545 177.952 177.300 0.178 0.000 1.293 271 P CA 0.580 63.734 63.100 0.089 0.000 0.770 271 P CB 0.282 32.009 31.700 0.044 0.000 1.206 272 T N -3.014 111.597 114.554 0.095 0.000 2.945 272 T HA 0.555 4.907 4.350 0.003 0.000 0.286 272 T C 0.100 174.728 174.700 -0.120 0.000 1.025 272 T CA -0.922 61.242 62.100 0.107 0.000 1.039 272 T CB 0.962 69.862 68.868 0.052 0.000 1.068 272 T HN 0.149 nan 8.240 nan 0.000 0.497 273 R N 0.652 120.981 120.500 -0.285 0.000 2.528 273 R HA 0.509 4.851 4.340 0.003 0.000 0.271 273 R C -0.069 176.127 176.300 -0.174 0.000 1.056 273 R CA -0.743 55.133 56.100 -0.373 0.000 1.117 273 R CB 0.572 30.552 30.300 -0.533 0.000 1.085 273 R HN 0.565 nan 8.270 nan 0.000 0.530 274 L N 2.880 124.012 121.223 -0.152 0.000 2.439 274 L HA 0.134 4.476 4.340 0.003 0.000 0.269 274 L C -1.234 175.580 176.870 -0.093 0.000 1.179 274 L CA -1.293 53.487 54.840 -0.099 0.000 0.828 274 L CB 0.609 42.618 42.059 -0.085 0.000 1.106 274 L HN 0.494 nan 8.230 nan 0.000 0.467 275 P HA 0.062 nan 4.420 nan 0.000 0.242 275 P C -0.221 177.041 177.300 -0.064 0.000 1.197 275 P CA 0.561 63.618 63.100 -0.070 0.000 0.765 275 P CB 0.134 31.788 31.700 -0.076 0.000 0.936 276 L N 0.585 121.773 121.223 -0.060 0.000 2.331 276 L HA 0.256 4.598 4.340 0.003 0.000 0.278 276 L C 0.481 177.344 176.870 -0.013 0.000 1.106 276 L CA -0.926 53.889 54.840 -0.041 0.000 0.824 276 L CB 1.111 43.152 42.059 -0.030 0.000 1.142 276 L HN -0.191 nan 8.230 nan 0.000 0.443 277 V N 1.447 121.381 119.914 0.034 0.000 2.547 277 V HA 0.592 4.713 4.120 0.003 0.000 0.299 277 V C -2.385 173.804 176.094 0.159 0.000 1.040 277 V CA -2.419 59.928 62.300 0.079 0.000 0.913 277 V CB 1.134 33.016 31.823 0.098 0.000 0.992 277 V HN 0.534 nan 8.190 nan 0.000 0.449 278 P HA 0.266 nan 4.420 nan 0.000 0.270 278 P C -0.113 177.185 177.300 -0.004 0.000 1.227 278 P CA 0.266 63.397 63.100 0.052 0.000 0.788 278 P CB 0.285 31.986 31.700 0.001 0.000 0.926 279 A N 2.926 125.655 122.820 -0.152 0.000 2.407 279 A HA 0.410 4.732 4.320 0.003 0.000 0.248 279 A C -1.997 175.301 177.584 -0.477 0.000 1.082 279 A CA -1.003 50.666 52.037 -0.614 0.000 0.785 279 A CB -1.336 17.400 19.000 -0.440 0.000 1.020 279 A HN 0.414 nan 8.150 nan 0.000 0.489 280 P HA 0.086 nan 4.420 nan 0.000 0.268 280 P C 0.485 177.661 177.300 -0.206 0.000 1.208 280 P CA 0.053 62.971 63.100 -0.303 0.000 0.777 280 P CB 0.580 32.112 31.700 -0.280 0.000 0.875 281 E N 1.520 121.656 120.200 -0.107 0.000 2.106 281 E HA -0.218 4.134 4.350 0.003 0.000 0.192 281 E C 1.673 178.253 176.600 -0.033 0.000 0.984 281 E CA 1.309 57.684 56.400 -0.042 0.000 0.806 281 E CB -0.335 29.376 29.700 0.018 0.000 0.750 281 E HN 0.573 nan 8.360 nan 0.000 0.458 282 E N -0.000 120.171 120.200 -0.048 0.000 2.153 282 E HA -0.230 4.122 4.350 0.003 0.000 0.194 282 E C 0.881 177.441 176.600 -0.067 0.000 0.988 282 E CA 1.597 57.975 56.400 -0.037 0.000 0.811 282 E CB -0.009 29.670 29.700 -0.036 0.000 0.746 282 E HN 0.307 nan 8.360 nan 0.000 0.466 283 D N -0.057 120.273 120.400 -0.117 0.000 2.103 283 D HA -0.120 4.522 4.640 0.003 0.000 0.199 283 D C 2.078 178.275 176.300 -0.171 0.000 0.978 283 D CA 1.270 55.187 54.000 -0.138 0.000 0.829 283 D CB -0.142 40.546 40.800 -0.187 0.000 0.981 283 D HN 0.050 nan 8.370 nan 0.000 0.464 284 V N 1.013 120.791 119.914 -0.225 0.000 2.317 284 V HA -0.346 3.776 4.120 0.003 0.000 0.251 284 V C 2.261 178.133 176.094 -0.371 0.000 1.065 284 V CA 1.842 63.933 62.300 -0.349 0.000 1.049 284 V CB -0.618 30.921 31.823 -0.473 0.000 0.651 284 V HN 0.132 nan 8.190 nan 0.000 0.450 285 K N 0.993 121.280 120.400 -0.188 0.000 1.969 285 K HA -0.223 4.098 4.320 0.003 0.000 0.216 285 K C 2.364 178.900 176.600 -0.105 0.000 1.048 285 K CA 2.135 58.385 56.287 -0.062 0.000 0.948 285 K CB -0.596 31.928 32.500 0.039 0.000 0.726 285 K HN 0.291 nan 8.250 nan 0.000 0.442 286 R N 0.226 120.676 120.500 -0.083 0.000 2.103 286 R HA -0.123 4.218 4.340 0.003 0.000 0.242 286 R C 2.391 178.632 176.300 -0.098 0.000 1.142 286 R CA 2.040 58.098 56.100 -0.071 0.000 0.960 286 R CB -0.456 29.812 30.300 -0.052 0.000 0.858 286 R HN 0.361 nan 8.270 nan 0.000 0.439 287 I N 0.605 121.095 120.570 -0.133 0.000 2.163 287 I HA -0.334 3.838 4.170 0.003 0.000 0.243 287 I C 2.318 178.326 176.117 -0.181 0.000 1.085 287 I CA 1.467 62.678 61.300 -0.148 0.000 1.347 287 I CB -0.267 37.628 38.000 -0.176 0.000 1.044 287 I HN 0.245 nan 8.210 nan 0.000 0.408 288 I N 0.446 120.851 120.570 -0.275 0.000 2.315 288 I HA -0.260 3.912 4.170 0.003 0.000 0.248 288 I C 2.557 178.535 176.117 -0.233 0.000 1.117 288 I CA 1.089 62.171 61.300 -0.363 0.000 1.404 288 I CB -0.360 37.220 38.000 -0.700 0.000 1.071 288 I HN 0.167 nan 8.210 nan 0.000 0.419 289 K N 1.221 121.525 120.400 -0.160 0.000 2.097 289 K HA -0.105 4.217 4.320 0.003 0.000 0.206 289 K C 1.830 178.403 176.600 -0.045 0.000 1.049 289 K CA 1.406 57.647 56.287 -0.077 0.000 0.933 289 K CB -0.313 32.157 32.500 -0.049 0.000 0.717 289 K HN 0.100 nan 8.250 nan 0.000 0.442 290 V N -0.501 119.381 119.914 -0.053 0.000 2.346 290 V HA -0.139 3.983 4.120 0.003 0.000 0.244 290 V C 2.167 178.256 176.094 -0.008 0.000 1.037 290 V CA 1.477 63.762 62.300 -0.026 0.000 1.029 290 V CB -0.050 31.754 31.823 -0.033 0.000 0.663 290 V HN 0.103 nan 8.190 nan 0.000 0.454 291 V N -0.133 119.767 119.914 -0.024 0.000 2.331 291 V HA -0.040 4.081 4.120 0.003 0.000 0.242 291 V C 1.643 177.760 176.094 0.038 0.000 1.034 291 V CA 1.621 63.925 62.300 0.007 0.000 1.027 291 V CB 0.289 32.099 31.823 -0.022 0.000 0.667 291 V HN 0.464 nan 8.190 nan 0.000 0.457 292 V N -1.333 118.590 119.914 0.016 0.000 6.864 292 V HA 0.576 4.698 4.120 0.003 0.000 0.260 292 V C -0.067 176.059 176.094 0.053 0.000 1.672 292 V CA 0.517 62.854 62.300 0.061 0.000 0.602 292 V CB 0.926 32.808 31.823 0.099 0.000 1.589 292 V HN 0.432 nan 8.190 nan 0.000 0.353 293 D N -1.014 119.431 120.400 0.075 0.000 3.474 293 D HA 0.384 5.026 4.640 0.003 0.000 0.206 293 D C -0.304 176.058 176.300 0.104 0.000 1.415 293 D CA 0.872 54.910 54.000 0.064 0.000 1.335 293 D CB -0.370 40.467 40.800 0.061 0.000 1.215 293 D HN 1.813 nan 8.370 nan 0.000 0.753 294 G N 1.902 110.785 108.800 0.138 0.000 2.756 294 G HA2 0.033 3.995 3.960 0.003 0.000 0.151 294 G HA3 0.033 3.995 3.960 0.003 0.000 0.151 294 G C -1.098 173.811 174.900 0.015 0.000 1.071 294 G CA -0.599 44.518 45.100 0.028 0.000 0.881 294 G HN 0.246 nan 8.290 nan 0.000 0.517 295 D N 0.413 120.885 120.400 0.119 0.000 2.454 295 D HA 0.330 4.972 4.640 0.003 0.000 0.247 295 D C -0.702 175.715 176.300 0.195 0.000 1.129 295 D CA -0.326 53.737 54.000 0.106 0.000 0.877 295 D CB 1.180 42.032 40.800 0.087 0.000 1.082 295 D HN 0.342 nan 8.370 nan 0.000 0.537 296 Y N 2.032 122.327 120.300 -0.007 0.000 2.404 296 Y HA 0.273 4.825 4.550 0.003 0.000 0.344 296 Y C -0.297 175.628 175.900 0.041 0.000 0.970 296 Y CA -0.655 57.477 58.100 0.053 0.000 1.180 296 Y CB 0.745 39.131 38.460 -0.123 0.000 1.138 296 Y HN 0.074 nan 8.280 nan 0.000 0.510 297 E N 5.408 125.468 120.200 -0.233 0.000 1.941 297 E HA 0.424 4.776 4.350 0.003 0.000 0.275 297 E C -0.342 175.962 176.600 -0.495 0.000 1.113 297 E CA -0.170 56.075 56.400 -0.258 0.000 0.878 297 E CB 0.553 30.176 29.700 -0.128 0.000 1.070 297 E HN 0.700 nan 8.360 nan 0.000 0.399 298 A N 2.963 125.495 122.820 -0.480 0.000 2.332 298 A HA 0.370 4.692 4.320 0.003 0.000 0.258 298 A C 0.715 178.192 177.584 -0.179 0.000 1.087 298 A CA -0.464 51.312 52.037 -0.435 0.000 0.802 298 A CB 0.788 19.779 19.000 -0.015 0.000 1.042 298 A HN 0.521 nan 8.150 nan 0.000 0.489 299 T N 0.000 114.495 114.554 -0.098 0.000 3.816 299 T HA 0.000 4.352 4.350 0.003 0.000 0.228 299 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 299 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 299 T HN 0.000 nan 8.240 nan 0.000 0.658