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 2poh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADPSLNNPVV IQATRLDASI LPRNVFSKSY LLYVIAQGTD VGAIAGKANE DATA SEQUENCE AGQGAYDAQV KNDEQDVELA DHEARIKQLR IDVDDHESRI TANTKAITAL DATA SEQUENCE NVRVTTAEGE IASLQTNVSA LDGRVTTAEN NISALQADYV SKTATTSQSL DATA SEQUENCE ASPLNVTTSY SVGGKKVVGA RQTGWTAATG TANKGVFDAD LTFAVSDTYT DATA SEQUENCE QSEIQAIANA LITERRRTKA XEDALRAHGL ID 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.687 177.584 0.172 0.000 1.274 2 A CA 0.000 52.088 52.037 0.085 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 D N 3.717 124.220 120.400 0.171 0.000 2.317 3 D HA 0.405 5.067 4.640 0.037 0.000 0.252 3 D C -1.446 174.911 176.300 0.096 0.000 1.174 3 D CA -1.552 52.516 54.000 0.113 0.000 0.866 3 D CB 1.567 42.407 40.800 0.067 0.000 1.127 3 D HN 0.164 nan 8.370 nan 0.000 0.467 4 P HA -0.101 nan 4.420 nan 0.000 0.219 4 P C 1.038 178.225 177.300 -0.189 0.000 1.146 4 P CA 0.866 63.903 63.100 -0.106 0.000 0.808 4 P CB 0.316 31.988 31.700 -0.048 0.000 0.779 5 S N -0.441 115.200 115.700 -0.099 0.000 2.387 5 S HA -0.080 4.412 4.470 0.037 0.000 0.226 5 S C 1.882 176.413 174.600 -0.116 0.000 1.026 5 S CA 0.733 58.876 58.200 -0.095 0.000 0.972 5 S CB -1.312 61.860 63.200 -0.046 0.000 0.814 5 S HN 0.116 nan 8.310 nan 0.000 0.477 6 L N 2.048 123.217 121.223 -0.091 0.000 2.103 6 L HA -0.230 4.132 4.340 0.037 0.000 0.215 6 L C 2.432 179.222 176.870 -0.133 0.000 1.080 6 L CA 1.408 56.216 54.840 -0.053 0.000 0.764 6 L CB -0.490 41.611 42.059 0.070 0.000 0.890 6 L HN 0.482 nan 8.230 nan 0.000 0.435 7 N N -0.486 117.986 118.700 -0.380 0.000 2.412 7 N HA -0.054 4.709 4.740 0.037 0.000 0.184 7 N C 0.193 175.564 175.510 -0.232 0.000 1.101 7 N CA -0.106 52.693 53.050 -0.420 0.000 0.881 7 N CB 0.210 38.102 38.487 -0.993 0.000 0.969 7 N HN 0.396 nan 8.380 nan 0.000 0.459 8 N N 1.916 120.506 118.700 -0.184 0.000 2.408 8 N HA 0.191 4.953 4.740 0.037 0.000 0.257 8 N C -2.582 172.885 175.510 -0.072 0.000 1.064 8 N CA -1.308 51.675 53.050 -0.112 0.000 0.952 8 N CB 1.290 39.719 38.487 -0.096 0.000 1.093 8 N HN 0.184 nan 8.380 nan 0.000 0.490 9 P HA 0.082 nan 4.420 nan 0.000 0.290 9 P C -0.418 176.865 177.300 -0.028 0.000 1.276 9 P CA -0.501 62.578 63.100 -0.036 0.000 0.808 9 P CB 1.232 32.914 31.700 -0.030 0.000 0.966 10 V N 2.438 122.339 119.914 -0.022 0.000 2.459 10 V HA -0.049 4.093 4.120 0.037 0.000 0.255 10 V C 1.179 177.263 176.094 -0.016 0.000 1.015 10 V CA -0.697 61.592 62.300 -0.018 0.000 1.163 10 V CB -0.906 30.909 31.823 -0.014 0.000 1.109 10 V HN 0.463 nan 8.190 nan 0.000 0.473 11 V N 7.574 127.478 119.914 -0.017 0.000 2.500 11 V HA 0.016 4.158 4.120 0.037 0.000 0.267 11 V C 0.802 176.889 176.094 -0.012 0.000 0.977 11 V CA 0.347 62.638 62.300 -0.014 0.000 1.151 11 V CB -0.580 31.234 31.823 -0.015 0.000 1.013 11 V HN 0.739 nan 8.190 nan 0.000 0.467 12 I N 6.219 126.782 120.570 -0.011 0.000 2.472 12 I HA 0.052 4.244 4.170 0.037 0.000 0.305 12 I C 0.925 177.037 176.117 -0.009 0.000 1.196 12 I CA 0.177 61.471 61.300 -0.010 0.000 1.613 12 I CB 0.244 38.237 38.000 -0.011 0.000 1.501 12 I HN 0.761 nan 8.210 nan 0.000 0.754 13 Q N 5.989 125.784 119.800 -0.007 0.000 2.684 13 Q HA 0.336 4.698 4.340 0.037 0.000 0.233 13 Q C -0.691 175.306 176.000 -0.005 0.000 1.352 13 Q CA 0.048 55.848 55.803 -0.006 0.000 0.872 13 Q CB -0.069 28.666 28.738 -0.005 0.000 1.674 13 Q HN 0.675 nan 8.270 nan 0.000 0.558 14 A N 1.900 124.717 122.820 -0.006 0.000 2.541 14 A HA 0.428 4.770 4.320 0.037 0.000 0.312 14 A C 0.027 177.606 177.584 -0.007 0.000 1.025 14 A CA -0.411 51.623 52.037 -0.005 0.000 0.887 14 A CB -0.193 18.805 19.000 -0.005 0.000 1.189 14 A HN 0.581 nan 8.150 nan 0.000 0.377 15 T N 0.640 115.190 114.554 -0.006 0.000 2.619 15 T HA 0.436 4.808 4.350 0.037 0.000 0.330 15 T C 1.037 175.731 174.700 -0.010 0.000 1.037 15 T CA -0.213 61.883 62.100 -0.007 0.000 1.005 15 T CB 0.266 69.131 68.868 -0.006 0.000 1.084 15 T HN 0.754 nan 8.240 nan 0.000 0.521 16 R N -0.500 119.994 120.500 -0.011 0.000 3.064 16 R HA 0.221 4.584 4.340 0.037 0.000 0.280 16 R C 1.235 177.526 176.300 -0.014 0.000 1.182 16 R CA -0.418 55.674 56.100 -0.014 0.000 1.155 16 R CB -0.369 29.924 30.300 -0.013 0.000 1.112 16 R HN 0.620 nan 8.270 nan 0.000 0.564 17 L N 0.981 122.193 121.223 -0.018 0.000 2.546 17 L HA 0.080 4.442 4.340 0.037 0.000 0.185 17 L C -0.487 176.376 176.870 -0.012 0.000 1.247 17 L CA 1.543 56.372 54.840 -0.018 0.000 0.848 17 L CB -0.741 41.300 42.059 -0.030 0.000 1.133 17 L HN 0.919 nan 8.230 nan 0.000 0.504 18 D N -0.231 120.161 120.400 -0.013 0.000 5.581 18 D HA -0.247 4.416 4.640 0.037 0.000 0.244 18 D C 0.904 177.202 176.300 -0.004 0.000 1.377 18 D CA 0.708 54.702 54.000 -0.009 0.000 1.413 18 D CB -0.880 39.915 40.800 -0.007 0.000 0.741 18 D HN 0.625 nan 8.370 nan 0.000 0.393 19 A N 3.638 126.457 122.820 -0.001 0.000 2.001 19 A HA -0.349 3.994 4.320 0.037 0.000 0.224 19 A C 2.518 180.107 177.584 0.009 0.000 1.203 19 A CA 3.712 55.753 52.037 0.007 0.000 0.667 19 A CB -1.057 17.949 19.000 0.009 0.000 0.823 19 A HN 1.501 nan 8.150 nan 0.000 0.473 20 S N 0.473 116.175 115.700 0.003 0.000 2.407 20 S HA -0.231 4.261 4.470 0.037 0.000 0.235 20 S C 1.721 176.320 174.600 -0.002 0.000 1.036 20 S CA 1.637 59.837 58.200 0.001 0.000 1.013 20 S CB -1.106 62.094 63.200 -0.001 0.000 0.820 20 S HN 1.171 nan 8.310 nan 0.000 0.476 21 I N -1.216 119.353 120.570 -0.000 0.000 3.251 21 I HA 0.332 4.525 4.170 0.037 0.000 0.277 21 I C 0.431 176.547 176.117 -0.002 0.000 1.268 21 I CA -0.038 61.261 61.300 -0.002 0.000 1.449 21 I CB -0.284 37.717 38.000 0.001 0.000 1.083 21 I HN 0.140 nan 8.210 nan 0.000 0.464 22 L N 3.509 124.737 121.223 0.008 0.000 2.371 22 L HA 0.357 4.719 4.340 0.037 0.000 0.272 22 L C -1.948 174.902 176.870 -0.032 0.000 1.124 22 L CA -1.799 53.055 54.840 0.024 0.000 0.816 22 L CB 0.244 42.347 42.059 0.073 0.000 1.129 22 L HN 0.033 nan 8.230 nan 0.000 0.448 23 P HA 0.165 nan 4.420 nan 0.000 0.277 23 P C -0.742 176.463 177.300 -0.159 0.000 1.354 23 P CA -0.231 62.729 63.100 -0.232 0.000 0.891 23 P CB 0.362 31.760 31.700 -0.503 0.000 1.058 24 R N 3.125 123.587 120.500 -0.063 0.000 2.410 24 R HA 0.182 4.544 4.340 0.037 0.000 0.288 24 R C 1.070 177.363 176.300 -0.013 0.000 1.051 24 R CA -0.369 55.726 56.100 -0.008 0.000 1.021 24 R CB 0.348 30.651 30.300 0.006 0.000 1.032 24 R HN 0.568 nan 8.270 nan 0.000 0.481 25 N N -0.024 118.689 118.700 0.022 0.000 2.965 25 N HA -0.202 4.560 4.740 0.037 0.000 0.232 25 N C 0.689 176.210 175.510 0.019 0.000 0.913 25 N CA 0.980 54.044 53.050 0.022 0.000 0.981 25 N CB -0.327 38.164 38.487 0.006 0.000 1.077 25 N HN 0.457 nan 8.380 nan 0.000 0.589 26 V N -1.818 118.095 119.914 -0.001 0.000 3.212 26 V HA 0.385 4.527 4.120 0.037 0.000 0.244 26 V C 0.655 176.829 176.094 0.133 0.000 1.151 26 V CA 0.340 62.630 62.300 -0.017 0.000 1.119 26 V CB 0.129 31.848 31.823 -0.173 0.000 0.838 26 V HN 0.166 nan 8.190 nan 0.000 0.470 27 F N 2.006 122.006 119.950 0.084 0.000 2.404 27 F HA 0.532 5.081 4.527 0.037 0.000 0.339 27 F C 1.084 176.954 175.800 0.117 0.000 1.105 27 F CA -0.383 57.703 58.000 0.143 0.000 1.087 27 F CB 1.737 40.838 39.000 0.167 0.000 1.143 27 F HN 0.222 nan 8.300 nan 0.000 0.491 28 S N 2.679 118.567 115.700 0.313 0.000 2.572 28 S HA -0.024 4.468 4.470 0.037 0.000 0.267 28 S C 1.234 175.931 174.600 0.162 0.000 1.361 28 S CA -0.466 57.836 58.200 0.171 0.000 1.009 28 S CB 1.097 64.354 63.200 0.094 0.000 0.888 28 S HN 0.649 nan 8.310 nan 0.000 0.553 29 K N 1.973 122.437 120.400 0.106 0.000 2.026 29 K HA 0.008 4.350 4.320 0.037 0.000 0.208 29 K C 2.539 179.188 176.600 0.083 0.000 1.048 29 K CA 2.031 58.369 56.287 0.085 0.000 0.929 29 K CB -1.039 31.496 32.500 0.059 0.000 0.713 29 K HN 0.604 nan 8.250 nan 0.000 0.439 30 S N -0.070 115.676 115.700 0.077 0.000 2.370 30 S HA -0.163 4.329 4.470 0.037 0.000 0.226 30 S C 1.719 176.404 174.600 0.141 0.000 1.033 30 S CA 1.144 59.393 58.200 0.082 0.000 1.011 30 S CB -0.458 62.769 63.200 0.045 0.000 0.852 30 S HN 0.284 nan 8.310 nan 0.000 0.457 31 Y N 1.959 122.217 120.300 -0.069 0.000 2.200 31 Y HA -0.029 4.543 4.550 0.037 0.000 0.290 31 Y C 2.120 177.967 175.900 -0.089 0.000 1.137 31 Y CA 0.313 58.319 58.100 -0.155 0.000 1.163 31 Y CB -0.751 37.469 38.460 -0.401 0.000 0.988 31 Y HN 0.099 nan 8.280 nan 0.000 0.518 32 L N -0.042 121.175 121.223 -0.011 0.000 2.064 32 L HA -0.287 4.075 4.340 0.037 0.000 0.216 32 L C 2.201 179.049 176.870 -0.035 0.000 1.077 32 L CA 1.954 56.787 54.840 -0.013 0.000 0.766 32 L CB -1.280 40.821 42.059 0.071 0.000 0.890 32 L HN 0.323 nan 8.230 nan 0.000 0.435 33 L N -3.188 118.044 121.223 0.014 0.000 2.202 33 L HA -0.176 4.186 4.340 0.037 0.000 0.205 33 L C 2.432 179.306 176.870 0.007 0.000 1.083 33 L CA 0.467 55.314 54.840 0.011 0.000 0.790 33 L CB -0.670 41.411 42.059 0.036 0.000 0.942 33 L HN 0.156 nan 8.230 nan 0.000 0.452 34 Y N 0.884 121.144 120.300 -0.067 0.000 2.128 34 Y HA -0.261 4.311 4.550 0.037 0.000 0.284 34 Y C 2.351 178.165 175.900 -0.143 0.000 1.154 34 Y CA 1.772 59.839 58.100 -0.056 0.000 1.149 34 Y CB -0.271 38.218 38.460 0.048 0.000 0.976 34 Y HN -0.143 nan 8.280 nan 0.000 0.505 35 V N 0.160 119.941 119.914 -0.221 0.000 2.594 35 V HA -0.296 3.846 4.120 0.037 0.000 0.253 35 V C 2.203 178.156 176.094 -0.235 0.000 1.069 35 V CA 1.377 63.469 62.300 -0.345 0.000 1.082 35 V CB -0.622 30.916 31.823 -0.474 0.000 0.680 35 V HN 0.423 nan 8.190 nan 0.000 0.469 36 I N 0.473 120.941 120.570 -0.171 0.000 2.270 36 I HA -0.035 4.157 4.170 0.037 0.000 0.239 36 I C 2.706 178.740 176.117 -0.139 0.000 1.080 36 I CA 1.634 62.862 61.300 -0.119 0.000 1.383 36 I CB -1.640 36.318 38.000 -0.070 0.000 1.097 36 I HN 0.264 nan 8.210 nan 0.000 0.420 37 A N 0.103 122.833 122.820 -0.150 0.000 1.917 37 A HA -0.308 4.034 4.320 0.037 0.000 0.219 37 A C 2.286 179.739 177.584 -0.219 0.000 1.182 37 A CA 2.213 54.158 52.037 -0.152 0.000 0.633 37 A CB -0.879 18.047 19.000 -0.125 0.000 0.819 37 A HN 0.521 nan 8.150 nan 0.000 0.448 38 Q N -0.500 119.075 119.800 -0.374 0.000 2.291 38 Q HA -0.013 4.350 4.340 0.037 0.000 0.206 38 Q C 1.840 177.716 176.000 -0.206 0.000 0.976 38 Q CA 1.415 56.993 55.803 -0.373 0.000 0.875 38 Q CB -0.552 27.829 28.738 -0.596 0.000 0.927 38 Q HN 0.602 nan 8.270 nan 0.000 0.450 39 G N -0.312 108.386 108.800 -0.171 0.000 2.484 39 G HA2 -0.303 3.679 3.960 0.037 0.000 0.215 39 G HA3 -0.303 3.679 3.960 0.037 0.000 0.215 39 G C 1.452 176.304 174.900 -0.080 0.000 1.219 39 G CA 1.385 46.419 45.100 -0.109 0.000 0.791 39 G HN 0.548 nan 8.290 nan 0.000 0.550 40 T N -1.656 112.853 114.554 -0.075 0.000 3.035 40 T HA 0.004 4.376 4.350 0.037 0.000 0.268 40 T C 1.668 176.335 174.700 -0.054 0.000 1.109 40 T CA 1.516 63.584 62.100 -0.055 0.000 1.119 40 T CB -0.074 68.766 68.868 -0.046 0.000 0.900 40 T HN 0.098 nan 8.240 nan 0.000 0.503 41 D N 0.988 121.345 120.400 -0.071 0.000 2.149 41 D HA 0.016 4.678 4.640 0.037 0.000 0.201 41 D C 2.130 178.400 176.300 -0.051 0.000 0.972 41 D CA 0.539 54.500 54.000 -0.064 0.000 0.835 41 D CB -0.189 40.557 40.800 -0.090 0.000 0.966 41 D HN 0.291 nan 8.370 nan 0.000 0.476 42 V N 0.434 120.315 119.914 -0.056 0.000 2.871 42 V HA -0.028 4.114 4.120 0.037 0.000 0.256 42 V C 2.246 178.321 176.094 -0.031 0.000 1.082 42 V CA 1.652 63.928 62.300 -0.040 0.000 1.105 42 V CB -0.047 31.751 31.823 -0.042 0.000 0.713 42 V HN 0.207 nan 8.190 nan 0.000 0.473 43 G N -0.544 108.236 108.800 -0.032 0.000 2.404 43 G HA2 -0.104 3.878 3.960 0.037 0.000 0.213 43 G HA3 -0.104 3.878 3.960 0.037 0.000 0.213 43 G C 1.763 176.650 174.900 -0.021 0.000 1.189 43 G CA 0.798 45.883 45.100 -0.025 0.000 0.796 43 G HN 0.550 nan 8.290 nan 0.000 0.532 44 A N 0.569 123.375 122.820 -0.023 0.000 1.972 44 A HA 0.074 4.416 4.320 0.037 0.000 0.219 44 A C 2.349 179.924 177.584 -0.015 0.000 1.169 44 A CA 1.086 53.112 52.037 -0.019 0.000 0.635 44 A CB -0.326 18.662 19.000 -0.020 0.000 0.810 44 A HN 0.376 nan 8.150 nan 0.000 0.446 45 I N -0.791 119.769 120.570 -0.017 0.000 2.439 45 I HA -0.197 3.995 4.170 0.037 0.000 0.251 45 I C 2.895 179.006 176.117 -0.010 0.000 1.139 45 I CA 0.781 62.074 61.300 -0.013 0.000 1.438 45 I CB -0.277 37.715 38.000 -0.014 0.000 1.085 45 I HN 0.396 nan 8.210 nan 0.000 0.427 46 A N 0.984 123.797 122.820 -0.013 0.000 1.845 46 A HA -0.126 4.216 4.320 0.037 0.000 0.215 46 A C 2.420 179.999 177.584 -0.009 0.000 1.195 46 A CA 1.860 53.890 52.037 -0.011 0.000 0.616 46 A CB -1.474 17.519 19.000 -0.013 0.000 0.832 46 A HN 0.417 nan 8.150 nan 0.000 0.443 47 G N -0.254 108.540 108.800 -0.010 0.000 2.553 47 G HA2 -0.334 3.648 3.960 0.037 0.000 0.218 47 G HA3 -0.334 3.648 3.960 0.037 0.000 0.218 47 G C 1.742 176.639 174.900 -0.004 0.000 1.195 47 G CA 1.355 46.450 45.100 -0.007 0.000 0.779 47 G HN 0.408 nan 8.290 nan 0.000 0.577 48 K N 0.837 121.235 120.400 -0.005 0.000 2.032 48 K HA -0.054 4.288 4.320 0.037 0.000 0.209 48 K C 2.918 179.519 176.600 0.000 0.000 1.048 48 K CA 1.460 57.746 56.287 -0.002 0.000 0.927 48 K CB -0.640 31.858 32.500 -0.003 0.000 0.712 48 K HN 0.251 nan 8.250 nan 0.000 0.441 49 A N 1.426 124.245 122.820 -0.001 0.000 1.930 49 A HA -0.152 4.190 4.320 0.037 0.000 0.217 49 A C 1.859 179.443 177.584 0.001 0.000 1.175 49 A CA 1.531 53.568 52.037 0.000 0.000 0.627 49 A CB -0.419 18.580 19.000 -0.002 0.000 0.815 49 A HN 0.326 nan 8.150 nan 0.000 0.443 50 N N -0.007 118.692 118.700 -0.002 0.000 2.309 50 N HA -0.101 4.661 4.740 0.037 0.000 0.182 50 N C 1.471 176.984 175.510 0.004 0.000 1.018 50 N CA 1.473 54.521 53.050 -0.004 0.000 0.876 50 N CB -0.223 38.259 38.487 -0.008 0.000 0.972 50 N HN 0.697 nan 8.380 nan 0.000 0.434 51 E N -0.084 120.121 120.200 0.008 0.000 2.318 51 E HA 0.162 4.534 4.350 0.037 0.000 0.193 51 E C 1.819 178.432 176.600 0.021 0.000 0.998 51 E CA 0.452 56.861 56.400 0.015 0.000 0.859 51 E CB 0.091 29.797 29.700 0.011 0.000 0.812 51 E HN 0.266 nan 8.360 nan 0.000 0.492 52 A N 1.212 124.041 122.820 0.016 0.000 1.898 52 A HA -0.075 4.267 4.320 0.037 0.000 0.216 52 A C 2.383 179.985 177.584 0.029 0.000 1.181 52 A CA 1.633 53.682 52.037 0.019 0.000 0.620 52 A CB -1.074 17.933 19.000 0.013 0.000 0.819 52 A HN 0.348 nan 8.150 nan 0.000 0.442 53 G N -1.003 107.813 108.800 0.027 0.000 2.422 53 G HA2 -0.186 3.796 3.960 0.037 0.000 0.218 53 G HA3 -0.186 3.796 3.960 0.037 0.000 0.218 53 G C 1.557 176.502 174.900 0.075 0.000 1.140 53 G CA 1.169 46.292 45.100 0.039 0.000 0.775 53 G HN 0.575 nan 8.290 nan 0.000 0.545 54 Q N 0.402 120.239 119.800 0.062 0.000 1.985 54 Q HA -0.014 4.348 4.340 0.037 0.000 0.207 54 Q C 2.663 178.729 176.000 0.110 0.000 0.996 54 Q CA 2.388 58.248 55.803 0.095 0.000 0.851 54 Q CB -0.972 27.800 28.738 0.058 0.000 0.921 54 Q HN 0.297 nan 8.270 nan 0.000 0.418 55 G N -0.452 108.385 108.800 0.062 0.000 2.450 55 G HA2 -0.247 3.736 3.960 0.037 0.000 0.220 55 G HA3 -0.247 3.736 3.960 0.037 0.000 0.220 55 G C 1.395 176.318 174.900 0.038 0.000 1.130 55 G CA 0.990 46.114 45.100 0.041 0.000 0.760 55 G HN 0.532 nan 8.290 nan 0.000 0.557 56 A N -0.322 122.533 122.820 0.058 0.000 1.970 56 A HA 0.114 4.456 4.320 0.037 0.000 0.216 56 A C 2.106 179.733 177.584 0.072 0.000 1.170 56 A CA 1.346 53.413 52.037 0.050 0.000 0.645 56 A CB -0.494 18.538 19.000 0.052 0.000 0.816 56 A HN 0.521 nan 8.150 nan 0.000 0.447 57 Y N 0.782 121.079 120.300 -0.005 0.000 2.293 57 Y HA -0.172 4.400 4.550 0.037 0.000 0.291 57 Y C 1.552 177.449 175.900 -0.005 0.000 1.137 57 Y CA 1.697 59.794 58.100 -0.005 0.000 1.202 57 Y CB 0.035 38.492 38.460 -0.004 0.000 0.990 57 Y HN 0.319 nan 8.280 nan 0.000 0.537 58 D N 0.421 120.726 120.400 -0.158 0.000 2.123 58 D HA -0.096 4.566 4.640 0.037 0.000 0.200 58 D C 2.271 178.468 176.300 -0.171 0.000 0.976 58 D CA 1.422 55.292 54.000 -0.215 0.000 0.831 58 D CB -0.520 40.237 40.800 -0.071 0.000 0.974 58 D HN 0.448 nan 8.370 nan 0.000 0.469 59 A N 0.382 123.145 122.820 -0.095 0.000 2.019 59 A HA -0.211 4.131 4.320 0.037 0.000 0.219 59 A C 2.085 179.617 177.584 -0.086 0.000 1.164 59 A CA 1.380 53.374 52.037 -0.070 0.000 0.644 59 A CB -0.483 18.497 19.000 -0.034 0.000 0.805 59 A HN 0.185 nan 8.150 nan 0.000 0.449 60 Q N -0.731 119.003 119.800 -0.110 0.000 2.062 60 Q HA -0.060 4.302 4.340 0.037 0.000 0.196 60 Q C 2.130 178.035 176.000 -0.159 0.000 0.967 60 Q CA 1.433 57.173 55.803 -0.105 0.000 0.832 60 Q CB -0.185 28.513 28.738 -0.066 0.000 0.899 60 Q HN 0.474 nan 8.270 nan 0.000 0.442 61 V N 1.354 121.095 119.914 -0.288 0.000 2.255 61 V HA -0.338 3.804 4.120 0.037 0.000 0.247 61 V C 2.238 178.239 176.094 -0.155 0.000 1.051 61 V CA 2.218 64.355 62.300 -0.272 0.000 1.018 61 V CB -0.632 30.955 31.823 -0.393 0.000 0.641 61 V HN 0.328 nan 8.190 nan 0.000 0.445 62 K N 0.873 121.191 120.400 -0.138 0.000 2.063 62 K HA -0.229 4.113 4.320 0.037 0.000 0.208 62 K C 1.876 178.429 176.600 -0.078 0.000 1.048 62 K CA 2.073 58.305 56.287 -0.092 0.000 0.928 62 K CB -0.481 31.972 32.500 -0.079 0.000 0.713 62 K HN 0.400 nan 8.250 nan 0.000 0.442 63 N N 1.063 119.716 118.700 -0.077 0.000 2.205 63 N HA -0.144 4.618 4.740 0.037 0.000 0.186 63 N C 0.945 176.421 175.510 -0.056 0.000 1.015 63 N CA 1.511 54.525 53.050 -0.060 0.000 0.862 63 N CB -0.321 38.136 38.487 -0.051 0.000 0.986 63 N HN 0.360 nan 8.380 nan 0.000 0.429 64 D N 0.322 120.685 120.400 -0.061 0.000 2.091 64 D HA -0.125 4.537 4.640 0.037 0.000 0.199 64 D C 1.752 178.023 176.300 -0.048 0.000 0.980 64 D CA 0.594 54.565 54.000 -0.049 0.000 0.831 64 D CB -0.379 40.392 40.800 -0.047 0.000 0.987 64 D HN 0.375 nan 8.370 nan 0.000 0.460 65 E N 0.951 121.118 120.200 -0.055 0.000 2.065 65 E HA -0.266 4.107 4.350 0.037 0.000 0.201 65 E C 1.777 178.341 176.600 -0.061 0.000 1.016 65 E CA 1.350 57.718 56.400 -0.053 0.000 0.818 65 E CB -0.016 29.651 29.700 -0.055 0.000 0.749 65 E HN 0.377 nan 8.360 nan 0.000 0.453 66 Q N -0.304 119.455 119.800 -0.068 0.000 2.224 66 Q HA -0.116 4.247 4.340 0.037 0.000 0.203 66 Q C 1.736 177.683 176.000 -0.089 0.000 0.970 66 Q CA 1.124 56.876 55.803 -0.085 0.000 0.865 66 Q CB 0.092 28.786 28.738 -0.074 0.000 0.922 66 Q HN 0.372 nan 8.270 nan 0.000 0.445 67 D N 0.051 120.413 120.400 -0.065 0.000 2.213 67 D HA -0.088 4.574 4.640 0.037 0.000 0.205 67 D C 2.049 178.320 176.300 -0.049 0.000 0.961 67 D CA 1.104 55.072 54.000 -0.054 0.000 0.853 67 D CB 0.321 41.098 40.800 -0.037 0.000 0.967 67 D HN 0.197 nan 8.370 nan 0.000 0.496 68 V N 0.001 119.888 119.914 -0.045 0.000 2.548 68 V HA -0.121 4.021 4.120 0.037 0.000 0.249 68 V C 2.192 178.263 176.094 -0.039 0.000 1.055 68 V CA 1.494 63.774 62.300 -0.032 0.000 1.065 68 V CB -0.664 31.145 31.823 -0.023 0.000 0.681 68 V HN 0.048 nan 8.190 nan 0.000 0.462 69 E N 0.313 120.467 120.200 -0.076 0.000 2.158 69 E HA -0.075 4.297 4.350 0.037 0.000 0.191 69 E C 2.181 178.645 176.600 -0.226 0.000 0.982 69 E CA 0.788 57.115 56.400 -0.121 0.000 0.823 69 E CB -0.062 29.532 29.700 -0.175 0.000 0.766 69 E HN 0.652 nan 8.360 nan 0.000 0.468 70 L N 0.561 121.661 121.223 -0.206 0.000 2.046 70 L HA -0.150 4.212 4.340 0.037 0.000 0.208 70 L C 2.663 179.517 176.870 -0.026 0.000 1.077 70 L CA 1.148 55.895 54.840 -0.154 0.000 0.747 70 L CB -0.427 41.569 42.059 -0.104 0.000 0.896 70 L HN 0.228 nan 8.230 nan 0.000 0.432 71 A N -0.197 122.612 122.820 -0.018 0.000 1.902 71 A HA -0.305 4.037 4.320 0.037 0.000 0.217 71 A C 1.914 179.523 177.584 0.042 0.000 1.181 71 A CA 2.147 54.191 52.037 0.011 0.000 0.623 71 A CB -0.650 18.351 19.000 0.002 0.000 0.818 71 A HN 0.478 nan 8.150 nan 0.000 0.443 72 D N -1.139 119.293 120.400 0.055 0.000 2.092 72 D HA -0.210 4.452 4.640 0.037 0.000 0.193 72 D C 1.730 178.123 176.300 0.156 0.000 0.994 72 D CA 1.816 55.872 54.000 0.094 0.000 0.828 72 D CB -0.314 40.550 40.800 0.107 0.000 0.963 72 D HN 0.535 nan 8.370 nan 0.000 0.450 73 H N 0.013 119.078 119.070 -0.008 0.000 2.289 73 H HA -0.118 4.461 4.556 0.037 0.000 0.294 73 H C 1.915 177.237 175.328 -0.009 0.000 1.095 73 H CA 1.752 57.795 56.048 -0.008 0.000 1.256 73 H CB -0.715 29.043 29.762 -0.008 0.000 1.359 73 H HN 0.222 nan 8.280 nan 0.000 0.487 74 E N 0.482 120.761 120.200 0.132 0.000 2.048 74 E HA -0.215 4.157 4.350 0.037 0.000 0.202 74 E C 2.369 178.990 176.600 0.034 0.000 1.021 74 E CA 1.759 58.196 56.400 0.061 0.000 0.825 74 E CB -0.660 29.064 29.700 0.041 0.000 0.756 74 E HN 0.437 nan 8.360 nan 0.000 0.454 75 A N 0.065 122.904 122.820 0.032 0.000 1.972 75 A HA -0.156 4.187 4.320 0.037 0.000 0.219 75 A C 2.220 179.805 177.584 0.002 0.000 1.169 75 A CA 1.802 53.847 52.037 0.014 0.000 0.635 75 A CB -0.434 18.575 19.000 0.015 0.000 0.810 75 A HN 0.243 nan 8.150 nan 0.000 0.446 76 R N -0.904 119.595 120.500 -0.001 0.000 2.127 76 R HA 0.212 4.574 4.340 0.037 0.000 0.217 76 R C 1.798 178.076 176.300 -0.036 0.000 1.074 76 R CA 0.918 57.002 56.100 -0.025 0.000 0.991 76 R CB -0.319 29.954 30.300 -0.044 0.000 0.895 76 R HN 0.525 nan 8.270 nan 0.000 0.450 77 I N 1.846 122.398 120.570 -0.030 0.000 2.252 77 I HA -0.308 3.884 4.170 0.037 0.000 0.245 77 I C 2.193 178.296 176.117 -0.023 0.000 1.102 77 I CA 1.420 62.702 61.300 -0.030 0.000 1.385 77 I CB -0.162 37.829 38.000 -0.015 0.000 1.064 77 I HN 0.152 nan 8.210 nan 0.000 0.414 78 K N 0.243 120.634 120.400 -0.015 0.000 2.057 78 K HA -0.264 4.078 4.320 0.037 0.000 0.207 78 K C 2.098 178.683 176.600 -0.026 0.000 1.049 78 K CA 1.390 57.668 56.287 -0.016 0.000 0.931 78 K CB -0.516 31.978 32.500 -0.009 0.000 0.714 78 K HN 0.165 nan 8.250 nan 0.000 0.440 79 Q N 1.537 121.320 119.800 -0.028 0.000 2.030 79 Q HA -0.077 4.285 4.340 0.037 0.000 0.204 79 Q C 2.175 178.142 176.000 -0.055 0.000 0.986 79 Q CA 1.661 57.442 55.803 -0.037 0.000 0.843 79 Q CB -0.419 28.299 28.738 -0.033 0.000 0.904 79 Q HN 0.407 nan 8.270 nan 0.000 0.420 80 L N -0.085 121.104 121.223 -0.057 0.000 2.079 80 L HA -0.197 4.165 4.340 0.037 0.000 0.210 80 L C 2.512 179.336 176.870 -0.077 0.000 1.081 80 L CA 1.406 56.203 54.840 -0.072 0.000 0.752 80 L CB -0.428 41.596 42.059 -0.058 0.000 0.896 80 L HN 0.142 nan 8.230 nan 0.000 0.433 81 R N 0.776 121.244 120.500 -0.054 0.000 2.081 81 R HA -0.104 4.258 4.340 0.037 0.000 0.235 81 R C 2.041 178.311 176.300 -0.051 0.000 1.131 81 R CA 1.680 57.754 56.100 -0.044 0.000 0.960 81 R CB -0.716 29.567 30.300 -0.028 0.000 0.856 81 R HN 0.302 nan 8.270 nan 0.000 0.436 82 I N 0.681 121.219 120.570 -0.053 0.000 2.179 82 I HA -0.277 3.915 4.170 0.037 0.000 0.242 82 I C 1.468 177.535 176.117 -0.084 0.000 1.088 82 I CA 1.741 63.010 61.300 -0.052 0.000 1.357 82 I CB -0.407 37.569 38.000 -0.041 0.000 1.051 82 I HN 0.185 nan 8.210 nan 0.000 0.409 83 D N 0.517 120.838 120.400 -0.133 0.000 2.117 83 D HA -0.112 4.550 4.640 0.037 0.000 0.198 83 D C 2.369 178.459 176.300 -0.350 0.000 0.982 83 D CA 1.036 54.888 54.000 -0.247 0.000 0.828 83 D CB -0.408 40.205 40.800 -0.312 0.000 0.967 83 D HN 0.147 nan 8.370 nan 0.000 0.464 84 V N 1.786 121.551 119.914 -0.249 0.000 2.392 84 V HA -0.229 3.913 4.120 0.037 0.000 0.249 84 V C 1.572 177.647 176.094 -0.032 0.000 1.059 84 V CA 1.829 64.046 62.300 -0.137 0.000 1.051 84 V CB -0.460 31.325 31.823 -0.064 0.000 0.658 84 V HN 0.037 nan 8.190 nan 0.000 0.455 85 D N -0.479 119.897 120.400 -0.040 0.000 2.224 85 D HA -0.127 4.535 4.640 0.037 0.000 0.205 85 D C 1.852 178.159 176.300 0.012 0.000 0.965 85 D CA 1.230 55.227 54.000 -0.006 0.000 0.852 85 D CB -0.237 40.556 40.800 -0.012 0.000 0.947 85 D HN 0.568 nan 8.370 nan 0.000 0.494 86 D N -0.489 119.907 120.400 -0.006 0.000 2.117 86 D HA -0.141 4.522 4.640 0.037 0.000 0.198 86 D C 1.721 178.103 176.300 0.137 0.000 0.982 86 D CA 1.080 55.104 54.000 0.039 0.000 0.828 86 D CB 0.031 40.841 40.800 0.016 0.000 0.967 86 D HN 0.347 nan 8.370 nan 0.000 0.464 87 H N -0.970 118.098 119.070 -0.003 0.000 2.387 87 H HA -0.121 4.457 4.556 0.037 0.000 0.299 87 H C 1.811 177.137 175.328 -0.003 0.000 1.099 87 H CA 1.182 57.227 56.048 -0.003 0.000 1.315 87 H CB 0.193 29.952 29.762 -0.004 0.000 1.380 87 H HN 0.187 nan 8.280 nan 0.000 0.513 88 E N 1.104 121.380 120.200 0.127 0.000 2.077 88 E HA -0.147 4.225 4.350 0.037 0.000 0.193 88 E C 2.364 178.990 176.600 0.043 0.000 0.989 88 E CA 1.666 58.105 56.400 0.065 0.000 0.800 88 E CB -0.128 29.597 29.700 0.043 0.000 0.746 88 E HN 0.407 nan 8.360 nan 0.000 0.452 89 S N -0.231 115.495 115.700 0.044 0.000 2.402 89 S HA -0.103 4.389 4.470 0.037 0.000 0.229 89 S C 2.112 176.727 174.600 0.025 0.000 1.021 89 S CA 0.816 59.033 58.200 0.029 0.000 0.974 89 S CB -0.270 62.946 63.200 0.027 0.000 0.800 89 S HN 0.196 nan 8.310 nan 0.000 0.484 90 R N 0.710 121.230 120.500 0.034 0.000 2.057 90 R HA 0.204 4.566 4.340 0.037 0.000 0.229 90 R C 2.384 178.680 176.300 -0.005 0.000 1.136 90 R CA 1.424 57.532 56.100 0.013 0.000 0.952 90 R CB -0.586 29.719 30.300 0.009 0.000 0.848 90 R HN 0.422 nan 8.270 nan 0.000 0.430 91 I N 0.358 120.923 120.570 -0.009 0.000 2.087 91 I HA -0.364 3.828 4.170 0.037 0.000 0.240 91 I C 2.170 178.284 176.117 -0.006 0.000 1.054 91 I CA 1.744 63.034 61.300 -0.016 0.000 1.311 91 I CB -0.595 37.400 38.000 -0.009 0.000 1.024 91 I HN 0.219 nan 8.210 nan 0.000 0.402 92 T N 0.534 115.090 114.554 0.004 0.000 2.803 92 T HA -0.157 4.215 4.350 0.037 0.000 0.269 92 T C 1.936 176.637 174.700 0.001 0.000 1.052 92 T CA 1.393 63.494 62.100 0.003 0.000 1.136 92 T CB -0.274 68.598 68.868 0.007 0.000 0.864 92 T HN 0.522 nan 8.240 nan 0.000 0.467 93 A N 1.891 124.712 122.820 0.001 0.000 1.872 93 A HA -0.082 4.260 4.320 0.037 0.000 0.214 93 A C 2.170 179.751 177.584 -0.005 0.000 1.187 93 A CA 1.448 53.484 52.037 -0.001 0.000 0.614 93 A CB -0.756 18.245 19.000 0.001 0.000 0.826 93 A HN 0.568 nan 8.150 nan 0.000 0.442 94 N N -0.803 117.892 118.700 -0.009 0.000 2.149 94 N HA -0.176 4.586 4.740 0.037 0.000 0.188 94 N C 1.900 177.403 175.510 -0.010 0.000 1.019 94 N CA 1.821 54.864 53.050 -0.012 0.000 0.857 94 N CB -0.127 38.347 38.487 -0.020 0.000 0.997 94 N HN 0.678 nan 8.380 nan 0.000 0.426 95 T N -0.554 113.995 114.554 -0.009 0.000 2.978 95 T HA 0.050 4.423 4.350 0.037 0.000 0.262 95 T C 1.660 176.357 174.700 -0.005 0.000 1.063 95 T CA 0.703 62.799 62.100 -0.007 0.000 1.140 95 T CB 0.125 68.989 68.868 -0.006 0.000 0.886 95 T HN 0.005 nan 8.240 nan 0.000 0.470 96 K N 0.990 121.387 120.400 -0.004 0.000 2.097 96 K HA 0.156 4.498 4.320 0.037 0.000 0.206 96 K C 2.640 179.238 176.600 -0.003 0.000 1.049 96 K CA 1.311 57.596 56.287 -0.003 0.000 0.933 96 K CB -0.386 32.113 32.500 -0.001 0.000 0.717 96 K HN 0.462 nan 8.250 nan 0.000 0.442 97 A N 1.407 124.224 122.820 -0.004 0.000 1.873 97 A HA -0.123 4.219 4.320 0.037 0.000 0.215 97 A C 2.081 179.663 177.584 -0.005 0.000 1.186 97 A CA 1.014 53.049 52.037 -0.004 0.000 0.616 97 A CB -0.503 18.494 19.000 -0.005 0.000 0.823 97 A HN 0.284 nan 8.150 nan 0.000 0.442 98 I N 0.564 121.130 120.570 -0.006 0.000 2.454 98 I HA -0.164 4.028 4.170 0.037 0.000 0.254 98 I C 1.795 177.909 176.117 -0.005 0.000 1.156 98 I CA 2.079 63.376 61.300 -0.006 0.000 1.433 98 I CB -0.978 37.017 38.000 -0.007 0.000 1.082 98 I HN 0.301 nan 8.210 nan 0.000 0.432 99 T N 1.312 115.863 114.554 -0.004 0.000 2.962 99 T HA -0.031 4.341 4.350 0.037 0.000 0.270 99 T C 1.826 176.524 174.700 -0.003 0.000 1.088 99 T CA 1.210 63.308 62.100 -0.003 0.000 1.127 99 T CB -0.179 68.687 68.868 -0.003 0.000 0.883 99 T HN 0.532 nan 8.240 nan 0.000 0.493 100 A N 0.589 123.408 122.820 -0.003 0.000 1.984 100 A HA 0.267 4.609 4.320 0.037 0.000 0.214 100 A C 2.071 179.653 177.584 -0.003 0.000 1.173 100 A CA 0.325 52.360 52.037 -0.003 0.000 0.673 100 A CB -0.469 18.530 19.000 -0.002 0.000 0.830 100 A HN 0.339 nan 8.150 nan 0.000 0.453 101 L N 0.878 122.099 121.223 -0.003 0.000 1.994 101 L HA -0.163 4.199 4.340 0.037 0.000 0.208 101 L C 2.048 178.916 176.870 -0.003 0.000 1.071 101 L CA 2.410 57.248 54.840 -0.003 0.000 0.745 101 L CB -1.101 40.955 42.059 -0.004 0.000 0.892 101 L HN 0.587 nan 8.230 nan 0.000 0.431 102 N N -0.853 117.845 118.700 -0.003 0.000 2.060 102 N HA -0.219 4.543 4.740 0.037 0.000 0.195 102 N C 1.886 177.394 175.510 -0.003 0.000 1.028 102 N CA 2.543 55.592 53.050 -0.003 0.000 0.861 102 N CB -0.128 38.358 38.487 -0.003 0.000 1.029 102 N HN 0.341 nan 8.380 nan 0.000 0.428 103 V N -0.316 119.597 119.914 -0.002 0.000 2.407 103 V HA -0.198 3.944 4.120 0.037 0.000 0.248 103 V C 2.092 178.185 176.094 -0.002 0.000 1.055 103 V CA 2.016 64.315 62.300 -0.002 0.000 1.049 103 V CB -0.933 30.889 31.823 -0.002 0.000 0.662 103 V HN 0.473 nan 8.190 nan 0.000 0.455 104 R N 0.202 120.701 120.500 -0.002 0.000 2.246 104 R HA 0.174 4.536 4.340 0.037 0.000 0.199 104 R C 2.009 178.307 176.300 -0.002 0.000 0.984 104 R CA 0.994 57.093 56.100 -0.002 0.000 1.015 104 R CB -0.678 29.620 30.300 -0.002 0.000 0.930 104 R HN 0.428 nan 8.270 nan 0.000 0.475 105 V N 1.764 121.676 119.914 -0.002 0.000 2.358 105 V HA -0.191 3.952 4.120 0.037 0.000 0.246 105 V C 2.053 178.145 176.094 -0.002 0.000 1.047 105 V CA 2.318 64.616 62.300 -0.003 0.000 1.035 105 V CB -0.341 31.481 31.823 -0.003 0.000 0.658 105 V HN 0.407 nan 8.190 nan 0.000 0.452 106 T N -0.509 114.043 114.554 -0.002 0.000 2.701 106 T HA -0.193 4.179 4.350 0.037 0.000 0.263 106 T C 1.957 176.656 174.700 -0.002 0.000 1.040 106 T CA 2.062 64.160 62.100 -0.002 0.000 1.147 106 T CB -0.481 68.386 68.868 -0.002 0.000 0.865 106 T HN 0.515 nan 8.240 nan 0.000 0.426 107 T N 1.949 116.502 114.554 -0.002 0.000 2.778 107 T HA -0.108 4.264 4.350 0.037 0.000 0.269 107 T C 2.261 176.959 174.700 -0.002 0.000 1.050 107 T CA 1.276 63.375 62.100 -0.002 0.000 1.137 107 T CB -0.432 68.435 68.868 -0.002 0.000 0.860 107 T HN 0.458 nan 8.240 nan 0.000 0.468 108 A N 1.270 124.088 122.820 -0.002 0.000 1.935 108 A HA 0.023 4.365 4.320 0.037 0.000 0.214 108 A C 2.168 179.751 177.584 -0.002 0.000 1.178 108 A CA 0.932 52.968 52.037 -0.002 0.000 0.640 108 A CB -0.280 18.718 19.000 -0.002 0.000 0.825 108 A HN 0.545 nan 8.150 nan 0.000 0.447 109 E N -0.128 120.071 120.200 -0.002 0.000 2.085 109 E HA -0.141 4.231 4.350 0.037 0.000 0.194 109 E C 2.075 178.674 176.600 -0.002 0.000 0.994 109 E CA 0.877 57.276 56.400 -0.002 0.000 0.801 109 E CB -0.405 29.294 29.700 -0.002 0.000 0.743 109 E HN 0.580 nan 8.360 nan 0.000 0.453 110 G N 1.424 110.223 108.800 -0.002 0.000 2.440 110 G HA2 -0.277 3.705 3.960 0.037 0.000 0.218 110 G HA3 -0.277 3.705 3.960 0.037 0.000 0.218 110 G C 1.541 176.440 174.900 -0.002 0.000 1.154 110 G CA 0.584 45.683 45.100 -0.002 0.000 0.767 110 G HN 0.086 nan 8.290 nan 0.000 0.552 111 E N 0.155 120.354 120.200 -0.002 0.000 2.122 111 E HA 0.049 4.421 4.350 0.037 0.000 0.190 111 E C 2.678 179.277 176.600 -0.002 0.000 0.977 111 E CA 0.104 56.503 56.400 -0.002 0.000 0.820 111 E CB -0.089 29.610 29.700 -0.002 0.000 0.770 111 E HN 0.502 nan 8.360 nan 0.000 0.462 112 I N 1.442 122.011 120.570 -0.002 0.000 2.163 112 I HA -0.308 3.884 4.170 0.037 0.000 0.243 112 I C 2.539 178.655 176.117 -0.002 0.000 1.085 112 I CA 1.314 62.613 61.300 -0.002 0.000 1.347 112 I CB -0.448 37.550 38.000 -0.002 0.000 1.044 112 I HN -0.007 nan 8.210 nan 0.000 0.408 113 A N 0.032 122.850 122.820 -0.002 0.000 1.903 113 A HA -0.301 4.041 4.320 0.037 0.000 0.219 113 A C 2.492 180.074 177.584 -0.002 0.000 1.191 113 A CA 2.649 54.685 52.037 -0.002 0.000 0.638 113 A CB -1.033 17.966 19.000 -0.002 0.000 0.823 113 A HN 0.420 nan 8.150 nan 0.000 0.451 114 S N -0.486 115.213 115.700 -0.002 0.000 2.359 114 S HA -0.113 4.379 4.470 0.037 0.000 0.224 114 S C 1.826 176.425 174.600 -0.002 0.000 1.035 114 S CA 1.616 59.815 58.200 -0.002 0.000 1.018 114 S CB -0.462 62.737 63.200 -0.002 0.000 0.876 114 S HN 0.517 nan 8.310 nan 0.000 0.448 115 L N 0.898 122.120 121.223 -0.002 0.000 2.093 115 L HA -0.123 4.240 4.340 0.037 0.000 0.208 115 L C 2.639 179.508 176.870 -0.002 0.000 1.085 115 L CA 1.104 55.943 54.840 -0.002 0.000 0.755 115 L CB -0.559 41.499 42.059 -0.002 0.000 0.904 115 L HN 0.295 nan 8.230 nan 0.000 0.435 116 Q N -0.535 119.264 119.800 -0.002 0.000 2.084 116 Q HA -0.162 4.200 4.340 0.037 0.000 0.202 116 Q C 2.214 178.213 176.000 -0.002 0.000 0.978 116 Q CA 2.047 57.849 55.803 -0.002 0.000 0.844 116 Q CB -0.282 28.454 28.738 -0.002 0.000 0.898 116 Q HN 0.435 nan 8.270 nan 0.000 0.426 117 T N 1.193 115.746 114.554 -0.002 0.000 2.569 117 T HA -0.164 4.208 4.350 0.037 0.000 0.263 117 T C 1.516 176.215 174.700 -0.002 0.000 1.074 117 T CA 1.588 63.687 62.100 -0.002 0.000 1.176 117 T CB -0.432 68.435 68.868 -0.002 0.000 0.863 117 T HN 0.260 nan 8.240 nan 0.000 0.410 118 N N 0.714 119.413 118.700 -0.002 0.000 2.192 118 N HA -0.075 4.687 4.740 0.037 0.000 0.188 118 N C 1.783 177.292 175.510 -0.003 0.000 1.013 118 N CA 0.571 53.620 53.050 -0.002 0.000 0.863 118 N CB -0.745 37.741 38.487 -0.002 0.000 0.990 118 N HN 0.171 nan 8.380 nan 0.000 0.430 119 V N 0.280 120.193 119.914 -0.002 0.000 2.488 119 V HA -0.109 4.033 4.120 0.037 0.000 0.246 119 V C 2.005 178.098 176.094 -0.003 0.000 1.046 119 V CA 1.213 63.512 62.300 -0.003 0.000 1.053 119 V CB -0.367 31.454 31.823 -0.002 0.000 0.679 119 V HN 0.270 nan 8.190 nan 0.000 0.458 120 S N 0.723 116.422 115.700 -0.002 0.000 2.356 120 S HA -0.198 4.295 4.470 0.037 0.000 0.223 120 S C 2.198 176.797 174.600 -0.002 0.000 1.032 120 S CA 1.480 59.678 58.200 -0.002 0.000 1.005 120 S CB -0.530 62.669 63.200 -0.002 0.000 0.867 120 S HN 0.660 nan 8.310 nan 0.000 0.449 121 A N 1.131 123.949 122.820 -0.003 0.000 2.019 121 A HA 0.033 4.376 4.320 0.037 0.000 0.219 121 A C 2.088 179.670 177.584 -0.003 0.000 1.164 121 A CA 0.945 52.980 52.037 -0.003 0.000 0.644 121 A CB -0.603 18.395 19.000 -0.003 0.000 0.805 121 A HN 0.442 nan 8.150 nan 0.000 0.449 122 L N -0.492 120.729 121.223 -0.003 0.000 2.044 122 L HA -0.162 4.200 4.340 0.037 0.000 0.205 122 L C 2.588 179.456 176.870 -0.004 0.000 1.075 122 L CA 1.768 56.606 54.840 -0.004 0.000 0.747 122 L CB -0.568 41.489 42.059 -0.004 0.000 0.903 122 L HN 0.578 nan 8.230 nan 0.000 0.435 123 D N 0.297 120.695 120.400 -0.003 0.000 2.116 123 D HA -0.205 4.458 4.640 0.037 0.000 0.193 123 D C 1.918 178.216 176.300 -0.004 0.000 0.998 123 D CA 1.811 55.809 54.000 -0.003 0.000 0.836 123 D CB -0.069 40.729 40.800 -0.003 0.000 0.951 123 D HN 0.294 nan 8.370 nan 0.000 0.449 124 G N 0.864 109.662 108.800 -0.003 0.000 2.513 124 G HA2 -0.311 3.671 3.960 0.037 0.000 0.219 124 G HA3 -0.311 3.671 3.960 0.037 0.000 0.219 124 G C 1.964 176.861 174.900 -0.004 0.000 1.160 124 G CA 0.923 46.021 45.100 -0.003 0.000 0.767 124 G HN 0.325 nan 8.290 nan 0.000 0.571 125 R N -0.348 120.150 120.500 -0.004 0.000 2.115 125 R HA 0.056 4.418 4.340 0.037 0.000 0.226 125 R C 2.641 178.937 176.300 -0.006 0.000 1.100 125 R CA 0.948 57.045 56.100 -0.005 0.000 0.980 125 R CB -0.285 30.012 30.300 -0.005 0.000 0.875 125 R HN 0.383 nan 8.270 nan 0.000 0.445 126 V N 0.242 120.152 119.914 -0.006 0.000 2.407 126 V HA -0.151 3.991 4.120 0.037 0.000 0.245 126 V C 2.143 178.233 176.094 -0.007 0.000 1.041 126 V CA 1.843 64.139 62.300 -0.007 0.000 1.040 126 V CB -0.485 31.334 31.823 -0.006 0.000 0.671 126 V HN 0.294 nan 8.190 nan 0.000 0.455 127 T N 0.022 114.572 114.554 -0.005 0.000 2.652 127 T HA -0.222 4.150 4.350 0.037 0.000 0.267 127 T C 1.983 176.680 174.700 -0.005 0.000 1.039 127 T CA 2.301 64.398 62.100 -0.005 0.000 1.153 127 T CB -0.452 68.414 68.868 -0.004 0.000 0.863 127 T HN 0.506 nan 8.240 nan 0.000 0.428 128 T N 1.622 116.172 114.554 -0.006 0.000 2.833 128 T HA 0.001 4.373 4.350 0.037 0.000 0.269 128 T C 2.267 176.962 174.700 -0.008 0.000 1.054 128 T CA 1.084 63.181 62.100 -0.006 0.000 1.135 128 T CB -0.387 68.478 68.868 -0.006 0.000 0.869 128 T HN 0.440 nan 8.240 nan 0.000 0.466 129 A N 1.695 124.509 122.820 -0.010 0.000 1.874 129 A HA -0.034 4.308 4.320 0.037 0.000 0.214 129 A C 2.150 179.725 177.584 -0.015 0.000 1.189 129 A CA 1.154 53.183 52.037 -0.013 0.000 0.615 129 A CB -0.399 18.593 19.000 -0.013 0.000 0.830 129 A HN 0.560 nan 8.150 nan 0.000 0.443 130 E N 0.299 120.492 120.200 -0.012 0.000 2.130 130 E HA -0.234 4.138 4.350 0.037 0.000 0.196 130 E C 1.720 178.314 176.600 -0.011 0.000 0.998 130 E CA 1.355 57.748 56.400 -0.012 0.000 0.806 130 E CB -0.293 29.403 29.700 -0.008 0.000 0.738 130 E HN 0.518 nan 8.360 nan 0.000 0.459 131 N N 1.209 119.904 118.700 -0.008 0.000 2.080 131 N HA -0.118 4.644 4.740 0.037 0.000 0.189 131 N C 1.386 176.892 175.510 -0.007 0.000 1.036 131 N CA 1.506 54.553 53.050 -0.006 0.000 0.846 131 N CB -0.357 38.128 38.487 -0.004 0.000 1.015 131 N HN 0.263 nan 8.380 nan 0.000 0.423 132 N N 0.181 118.875 118.700 -0.010 0.000 2.515 132 N HA 0.043 4.805 4.740 0.037 0.000 0.185 132 N C 1.364 176.861 175.510 -0.022 0.000 1.109 132 N CA 0.286 53.329 53.050 -0.012 0.000 0.903 132 N CB -0.277 38.202 38.487 -0.012 0.000 0.969 132 N HN 0.310 nan 8.380 nan 0.000 0.450 133 I N 0.221 120.776 120.570 -0.025 0.000 2.617 133 I HA -0.125 4.067 4.170 0.037 0.000 0.256 133 I C 1.761 177.857 176.117 -0.034 0.000 1.167 133 I CA 0.845 62.121 61.300 -0.039 0.000 1.469 133 I CB -0.053 37.925 38.000 -0.037 0.000 1.098 133 I HN 0.312 nan 8.210 nan 0.000 0.436 134 S N 0.426 116.117 115.700 -0.016 0.000 2.501 134 S HA 0.123 4.615 4.470 0.037 0.000 0.220 134 S C 2.004 176.609 174.600 0.009 0.000 0.997 134 S CA 0.450 58.649 58.200 -0.002 0.000 0.919 134 S CB 0.157 63.358 63.200 0.002 0.000 0.778 134 S HN 0.306 nan 8.310 nan 0.000 0.523 135 A N 2.402 125.224 122.820 0.004 0.000 1.874 135 A HA 0.272 4.614 4.320 0.037 0.000 0.214 135 A C 2.222 179.820 177.584 0.024 0.000 1.189 135 A CA 0.888 52.934 52.037 0.014 0.000 0.615 135 A CB -0.862 18.143 19.000 0.009 0.000 0.830 135 A HN 0.481 nan 8.150 nan 0.000 0.443 136 L N -0.191 121.029 121.223 -0.005 0.000 1.963 136 L HA -0.335 4.027 4.340 0.037 0.000 0.220 136 L C 2.957 179.831 176.870 0.007 0.000 1.076 136 L CA 2.378 57.198 54.840 -0.032 0.000 0.772 136 L CB -0.916 41.077 42.059 -0.111 0.000 0.892 136 L HN 0.569 nan 8.230 nan 0.000 0.435 137 Q N -0.616 119.170 119.800 -0.024 0.000 2.234 137 Q HA -0.176 4.186 4.340 0.037 0.000 0.206 137 Q C 1.717 177.865 176.000 0.247 0.000 0.980 137 Q CA 1.476 57.343 55.803 0.105 0.000 0.869 137 Q CB -0.289 28.480 28.738 0.053 0.000 0.912 137 Q HN 0.551 nan 8.270 nan 0.000 0.436 138 A N 0.454 123.357 122.820 0.138 0.000 2.302 138 A HA 0.037 4.379 4.320 0.037 0.000 0.219 138 A C 0.453 178.100 177.584 0.105 0.000 1.243 138 A CA 0.562 52.662 52.037 0.105 0.000 0.856 138 A CB 0.201 19.236 19.000 0.059 0.000 0.893 138 A HN 0.281 nan 8.150 nan 0.000 0.491 139 D N -2.322 118.177 120.400 0.165 0.000 2.682 139 D HA 0.139 4.802 4.640 0.037 0.000 0.291 139 D C -0.354 176.042 176.300 0.160 0.000 1.585 139 D CA -0.339 53.730 54.000 0.116 0.000 0.845 139 D CB 0.065 40.913 40.800 0.079 0.000 1.323 139 D HN 0.498 nan 8.370 nan 0.000 0.438 140 Y N -1.724 118.579 120.300 0.005 0.000 2.528 140 Y HA 0.601 5.173 4.550 0.038 0.000 0.335 140 Y C 0.657 176.561 175.900 0.007 0.000 1.093 140 Y CA -1.029 57.075 58.100 0.005 0.000 1.134 140 Y CB 1.117 39.580 38.460 0.004 0.000 1.253 140 Y HN -0.259 nan 8.280 nan 0.000 0.478 141 V N 1.228 121.021 119.914 -0.201 0.000 2.283 141 V HA -0.120 4.022 4.120 0.037 0.000 0.243 141 V C 0.790 176.627 176.094 -0.427 0.000 1.039 141 V CA 1.586 63.740 62.300 -0.244 0.000 1.016 141 V CB -0.816 30.963 31.823 -0.074 0.000 0.650 141 V HN 1.064 nan 8.190 nan 0.000 0.449 142 S N -0.700 114.754 115.700 -0.410 0.000 3.066 142 S HA -0.205 4.287 4.470 0.037 0.000 0.845 142 S C 0.494 175.019 174.600 -0.124 0.000 0.957 142 S CA 0.639 58.657 58.200 -0.304 0.000 1.344 142 S CB -0.404 62.404 63.200 -0.654 0.000 0.987 142 S HN 0.474 nan 8.310 nan 0.000 0.359 143 K N 2.819 123.205 120.400 -0.024 0.000 1.963 143 K HA 0.011 4.353 4.320 0.037 0.000 0.216 143 K C 1.292 177.880 176.600 -0.020 0.000 1.045 143 K CA 1.952 58.232 56.287 -0.011 0.000 0.954 143 K CB -0.679 31.829 32.500 0.014 0.000 0.732 143 K HN 1.071 nan 8.250 nan 0.000 0.442 144 T N -0.493 114.059 114.554 -0.003 0.000 2.799 144 T HA 0.538 4.911 4.350 0.037 0.000 0.296 144 T C -0.284 174.403 174.700 -0.021 0.000 0.947 144 T CA -0.212 61.886 62.100 -0.003 0.000 1.141 144 T CB 0.565 69.441 68.868 0.014 0.000 0.891 144 T HN 0.317 nan 8.240 nan 0.000 0.533 145 A N 3.245 126.049 122.820 -0.027 0.000 1.985 145 A HA 0.460 4.802 4.320 0.037 0.000 0.278 145 A C 0.725 178.290 177.584 -0.031 0.000 0.983 145 A CA -0.303 51.710 52.037 -0.039 0.000 0.910 145 A CB -0.413 18.538 19.000 -0.081 0.000 0.978 145 A HN 1.039 nan 8.150 nan 0.000 0.336 146 T N -0.941 113.600 114.554 -0.020 0.000 3.043 146 T HA 0.133 4.505 4.350 0.037 0.000 0.263 146 T C 0.943 175.632 174.700 -0.018 0.000 1.094 146 T CA 1.500 63.590 62.100 -0.016 0.000 1.127 146 T CB -0.239 68.624 68.868 -0.009 0.000 0.905 146 T HN 0.714 nan 8.240 nan 0.000 0.490 147 T N 3.544 118.085 114.554 -0.021 0.000 2.832 147 T HA 0.387 4.759 4.350 0.037 0.000 0.296 147 T C 0.326 175.010 174.700 -0.026 0.000 0.968 147 T CA -0.317 61.770 62.100 -0.020 0.000 1.107 147 T CB 1.141 69.998 68.868 -0.019 0.000 0.916 147 T HN 0.452 nan 8.240 nan 0.000 0.517 148 S N 3.697 119.384 115.700 -0.021 0.000 2.573 148 S HA -0.030 4.462 4.470 0.037 0.000 0.297 148 S C -0.166 174.417 174.600 -0.028 0.000 1.280 148 S CA 0.001 58.187 58.200 -0.022 0.000 1.061 148 S CB 0.056 63.246 63.200 -0.017 0.000 0.812 148 S HN 0.633 nan 8.310 nan 0.000 0.500 149 Q N 3.402 123.183 119.800 -0.032 0.000 2.341 149 Q HA 0.381 4.743 4.340 0.037 0.000 0.268 149 Q C -0.761 175.223 176.000 -0.025 0.000 1.013 149 Q CA -0.596 55.185 55.803 -0.038 0.000 0.798 149 Q CB 1.876 30.577 28.738 -0.062 0.000 1.253 149 Q HN 0.706 nan 8.270 nan 0.000 0.457 150 S N 2.387 118.075 115.700 -0.021 0.000 2.537 150 S HA 0.217 4.709 4.470 0.037 0.000 0.275 150 S C 0.443 175.037 174.600 -0.010 0.000 1.272 150 S CA -0.625 57.567 58.200 -0.014 0.000 1.050 150 S CB 1.232 64.425 63.200 -0.012 0.000 0.961 150 S HN 0.496 nan 8.310 nan 0.000 0.496 151 L N 2.379 123.599 121.223 -0.004 0.000 2.307 151 L HA 0.316 4.678 4.340 0.037 0.000 0.211 151 L C 1.902 178.774 176.870 0.003 0.000 1.099 151 L CA 1.460 56.301 54.840 0.002 0.000 0.816 151 L CB -1.385 40.681 42.059 0.011 0.000 0.952 151 L HN 1.066 nan 8.230 nan 0.000 0.455 152 A N -1.391 121.429 122.820 0.001 0.000 3.383 152 A HA -0.211 4.131 4.320 0.037 0.000 0.264 152 A C 0.871 178.457 177.584 0.003 0.000 1.154 152 A CA 1.012 53.049 52.037 0.001 0.000 1.179 152 A CB -2.394 16.608 19.000 0.003 0.000 1.133 152 A HN 0.534 nan 8.150 nan 0.000 0.933 153 S N -1.214 114.489 115.700 0.006 0.000 2.667 153 S HA 0.838 5.330 4.470 0.037 0.000 0.292 153 S C -2.716 171.890 174.600 0.010 0.000 1.126 153 S CA -0.810 57.395 58.200 0.008 0.000 0.881 153 S CB 1.444 64.652 63.200 0.013 0.000 1.132 153 S HN 0.326 nan 8.310 nan 0.000 0.492 154 P HA 0.402 nan 4.420 nan 0.000 0.272 154 P C -0.805 176.515 177.300 0.034 0.000 1.223 154 P CA -0.644 62.466 63.100 0.016 0.000 0.784 154 P CB 0.373 32.081 31.700 0.013 0.000 0.923 155 L N 1.710 122.965 121.223 0.054 0.000 2.397 155 L HA 0.601 4.963 4.340 0.037 0.000 0.266 155 L C -0.211 176.729 176.870 0.117 0.000 1.040 155 L CA -0.698 54.200 54.840 0.096 0.000 0.800 155 L CB 1.593 43.744 42.059 0.153 0.000 1.324 155 L HN 0.473 nan 8.230 nan 0.000 0.469 156 N N 0.397 119.175 118.700 0.131 0.000 2.718 156 N HA 0.385 5.147 4.740 0.037 0.000 0.260 156 N C -1.921 173.604 175.510 0.025 0.000 1.089 156 N CA -0.266 52.844 53.050 0.101 0.000 1.021 156 N CB 1.513 40.032 38.487 0.054 0.000 1.618 156 N HN 0.241 nan 8.380 nan 0.000 0.554 157 V N 1.705 121.581 119.914 -0.062 0.000 3.126 157 V HA 0.551 4.693 4.120 0.037 0.000 0.314 157 V C 0.898 176.881 176.094 -0.185 0.000 1.138 157 V CA -0.505 61.642 62.300 -0.255 0.000 1.034 157 V CB 1.953 33.312 31.823 -0.773 0.000 1.075 157 V HN 0.783 nan 8.190 nan 0.000 0.442 158 T N 0.563 115.015 114.554 -0.169 0.000 3.039 158 T HA -0.001 4.371 4.350 0.037 0.000 0.250 158 T C 1.347 175.998 174.700 -0.081 0.000 1.052 158 T CA 1.445 63.488 62.100 -0.094 0.000 1.125 158 T CB 0.136 68.965 68.868 -0.066 0.000 0.908 158 T HN 0.937 nan 8.240 nan 0.000 0.473 159 T N -1.569 112.926 114.554 -0.099 0.000 2.969 159 T HA 0.411 4.783 4.350 0.037 0.000 0.258 159 T C 0.561 175.226 174.700 -0.059 0.000 0.962 159 T CA 0.505 62.571 62.100 -0.058 0.000 0.903 159 T CB 0.368 69.213 68.868 -0.037 0.000 1.177 159 T HN 0.376 nan 8.240 nan 0.000 0.511 160 S N -0.432 115.190 115.700 -0.130 0.000 2.663 160 S HA 0.559 5.052 4.470 0.037 0.000 0.264 160 S C -2.372 172.082 174.600 -0.243 0.000 1.112 160 S CA -1.153 56.994 58.200 -0.089 0.000 0.823 160 S CB 0.245 63.444 63.200 -0.002 0.000 1.111 160 S HN 0.246 nan 8.310 nan 0.000 0.476 161 Y N 0.403 120.703 120.300 0.000 0.000 2.393 161 Y HA 0.777 5.354 4.550 0.045 0.000 0.341 161 Y C 0.564 176.463 175.900 -0.003 0.000 0.988 161 Y CA -0.468 57.632 58.100 -0.001 0.000 1.078 161 Y CB 2.442 40.901 38.460 -0.002 0.000 1.203 161 Y HN 0.768 nan 8.280 nan 0.000 0.453 162 S N 1.601 117.378 115.700 0.129 0.000 2.566 162 S HA 0.796 5.288 4.470 0.037 0.000 0.298 162 S C -1.250 173.388 174.600 0.064 0.000 1.083 162 S CA -0.712 57.531 58.200 0.072 0.000 0.978 162 S CB 1.736 64.957 63.200 0.035 0.000 1.073 162 S HN 0.333 nan 8.310 nan 0.000 0.491 163 V N 1.592 121.530 119.914 0.041 0.000 2.638 163 V HA 0.604 4.746 4.120 0.037 0.000 0.306 163 V C 0.854 176.959 176.094 0.018 0.000 1.052 163 V CA -0.019 62.298 62.300 0.029 0.000 0.885 163 V CB 1.168 33.003 31.823 0.021 0.000 0.999 163 V HN 1.226 nan 8.190 nan 0.000 0.424 164 G N 3.297 112.105 108.800 0.014 0.000 2.269 164 G HA2 0.002 3.984 3.960 0.037 0.000 0.277 164 G HA3 0.002 3.984 3.960 0.037 0.000 0.277 164 G C 1.155 176.061 174.900 0.010 0.000 1.008 164 G CA 1.053 46.158 45.100 0.010 0.000 0.774 164 G HN 2.428 nan 8.290 nan 0.000 0.511 165 G N -2.091 106.716 108.800 0.012 0.000 2.163 165 G HA2 -0.128 3.854 3.960 0.037 0.000 0.213 165 G HA3 -0.128 3.854 3.960 0.037 0.000 0.213 165 G C 0.007 174.913 174.900 0.011 0.000 0.991 165 G CA 0.770 45.876 45.100 0.010 0.000 0.653 165 G HN 1.043 nan 8.290 nan 0.000 0.518 166 K N 0.256 120.665 120.400 0.015 0.000 2.427 166 K HA 0.455 4.797 4.320 0.037 0.000 0.252 166 K C 0.087 176.701 176.600 0.024 0.000 0.931 166 K CA -0.890 55.406 56.287 0.016 0.000 0.793 166 K CB 1.889 34.397 32.500 0.013 0.000 1.211 166 K HN 0.104 nan 8.250 nan 0.000 0.426 167 K N 2.268 122.683 120.400 0.024 0.000 2.484 167 K HA 0.003 4.345 4.320 0.037 0.000 0.280 167 K C 0.406 177.029 176.600 0.038 0.000 1.013 167 K CA 0.288 56.595 56.287 0.034 0.000 1.029 167 K CB 0.512 33.029 32.500 0.028 0.000 0.902 167 K HN 0.499 nan 8.250 nan 0.000 0.481 168 V N 1.397 121.345 119.914 0.056 0.000 3.562 168 V HA 0.214 4.356 4.120 0.037 0.000 0.270 168 V C 0.118 176.237 176.094 0.042 0.000 1.418 168 V CA -0.351 61.972 62.300 0.038 0.000 1.033 168 V CB 0.853 32.692 31.823 0.028 0.000 0.820 168 V HN 0.369 nan 8.190 nan 0.000 0.441 169 V N 0.130 120.095 119.914 0.085 0.000 2.932 169 V HA 0.923 5.065 4.120 0.037 0.000 0.307 169 V C 0.276 176.448 176.094 0.130 0.000 1.147 169 V CA 0.335 62.693 62.300 0.097 0.000 0.951 169 V CB 1.668 33.549 31.823 0.098 0.000 1.031 169 V HN 0.470 nan 8.190 nan 0.000 0.426 170 G N 1.070 109.928 108.800 0.097 0.000 3.135 170 G HA2 0.822 4.804 3.960 0.037 0.000 0.278 170 G HA3 0.822 4.804 3.960 0.037 0.000 0.278 170 G C -0.300 174.647 174.900 0.079 0.000 1.302 170 G CA -0.142 45.005 45.100 0.079 0.000 0.880 170 G HN 1.112 nan 8.290 nan 0.000 0.574 171 A N -0.449 122.405 122.820 0.056 0.000 2.409 171 A HA 0.530 4.873 4.320 0.037 0.000 0.246 171 A C 0.886 178.502 177.584 0.054 0.000 1.099 171 A CA -0.126 51.943 52.037 0.053 0.000 0.789 171 A CB 0.131 19.155 19.000 0.041 0.000 1.053 171 A HN 0.736 nan 8.150 nan 0.000 0.503 172 R N 1.144 121.674 120.500 0.050 0.000 2.298 172 R HA 0.093 4.455 4.340 0.037 0.000 0.310 172 R C -0.613 175.727 176.300 0.066 0.000 1.068 172 R CA -0.435 55.692 56.100 0.045 0.000 0.957 172 R CB 0.384 30.702 30.300 0.030 0.000 1.003 172 R HN 0.743 nan 8.270 nan 0.000 0.454 173 Q N 2.336 122.187 119.800 0.087 0.000 2.436 173 Q HA -0.071 4.291 4.340 0.037 0.000 0.326 173 Q C -0.061 176.063 176.000 0.207 0.000 1.079 173 Q CA 0.890 56.788 55.803 0.158 0.000 1.049 173 Q CB 0.564 29.446 28.738 0.240 0.000 1.047 173 Q HN 0.564 nan 8.270 nan 0.000 0.386 174 T N 0.016 114.681 114.554 0.184 0.000 2.944 174 T HA 0.547 4.920 4.350 0.037 0.000 0.284 174 T C 0.618 175.438 174.700 0.200 0.000 1.010 174 T CA 0.528 62.731 62.100 0.173 0.000 1.025 174 T CB 0.788 69.713 68.868 0.096 0.000 1.079 174 T HN 0.818 nan 8.240 nan 0.000 0.516 175 G N 1.436 110.340 108.800 0.172 0.000 2.182 175 G HA2 -0.191 3.791 3.960 0.037 0.000 0.248 175 G HA3 -0.191 3.791 3.960 0.037 0.000 0.248 175 G C -0.300 174.658 174.900 0.096 0.000 1.042 175 G CA -0.176 44.986 45.100 0.103 0.000 0.775 175 G HN 0.571 nan 8.290 nan 0.000 0.501 176 W N 0.306 121.608 121.300 0.003 0.000 2.315 176 W HA 0.593 5.295 4.660 0.069 0.000 0.316 176 W C 0.824 177.344 176.519 0.001 0.000 1.211 176 W CA -0.176 57.170 57.345 0.002 0.000 1.201 176 W CB 1.110 30.572 29.460 0.002 0.000 1.184 176 W HN 0.068 nan 8.180 nan 0.000 0.544 177 T N 3.635 118.309 114.554 0.200 0.000 2.729 177 T HA 0.468 4.841 4.350 0.037 0.000 0.296 177 T C 0.395 175.205 174.700 0.184 0.000 0.928 177 T CA -0.472 61.712 62.100 0.139 0.000 1.045 177 T CB 0.343 69.249 68.868 0.064 0.000 0.902 177 T HN 0.523 nan 8.240 nan 0.000 0.500 178 A N 3.250 126.152 122.820 0.137 0.000 2.483 178 A HA 0.641 4.983 4.320 0.037 0.000 0.238 178 A C 0.975 178.614 177.584 0.090 0.000 1.070 178 A CA -0.318 51.785 52.037 0.110 0.000 0.770 178 A CB -0.062 18.972 19.000 0.058 0.000 1.008 178 A HN 1.023 nan 8.150 nan 0.000 0.497 179 A N 1.501 124.371 122.820 0.082 0.000 2.398 179 A HA 0.723 5.065 4.320 0.037 0.000 0.264 179 A C 0.755 178.360 177.584 0.036 0.000 1.564 179 A CA 0.666 52.740 52.037 0.062 0.000 0.828 179 A CB -0.205 18.830 19.000 0.059 0.000 1.444 179 A HN 1.513 nan 8.150 nan 0.000 0.565 180 T N -3.921 110.648 114.554 0.025 0.000 2.762 180 T HA 0.702 5.074 4.350 0.037 0.000 0.301 180 T C 0.151 174.857 174.700 0.009 0.000 1.299 180 T CA 0.121 62.230 62.100 0.015 0.000 1.005 180 T CB 0.961 69.838 68.868 0.016 0.000 1.377 180 T HN 2.591 nan 8.240 nan 0.000 0.504 181 G N 0.214 109.016 108.800 0.005 0.000 2.627 181 G HA2 0.255 4.237 3.960 0.037 0.000 0.214 181 G HA3 0.255 4.237 3.960 0.037 0.000 0.214 181 G C -0.263 174.634 174.900 -0.005 0.000 1.331 181 G CA 0.034 45.135 45.100 0.001 0.000 0.891 181 G HN 1.792 nan 8.290 nan 0.000 0.539 182 T N -0.922 113.627 114.554 -0.008 0.000 2.815 182 T HA 0.835 5.208 4.350 0.037 0.000 0.289 182 T C 0.381 175.068 174.700 -0.022 0.000 1.000 182 T CA 1.006 63.098 62.100 -0.014 0.000 0.958 182 T CB 0.857 69.719 68.868 -0.011 0.000 0.944 182 T HN 2.272 nan 8.240 nan 0.000 0.442 183 A N 4.422 127.225 122.820 -0.029 0.000 2.371 183 A HA 0.652 4.994 4.320 0.037 0.000 0.257 183 A C 0.280 177.836 177.584 -0.047 0.000 1.089 183 A CA -0.604 51.406 52.037 -0.045 0.000 0.794 183 A CB 0.103 19.073 19.000 -0.049 0.000 1.029 183 A HN 1.024 nan 8.150 nan 0.000 0.488 184 N N -0.578 118.084 118.700 -0.063 0.000 2.416 184 N HA 0.581 5.343 4.740 0.037 0.000 0.276 184 N C -1.266 174.196 175.510 -0.079 0.000 1.261 184 N CA -0.717 52.300 53.050 -0.056 0.000 0.790 184 N CB 1.381 39.846 38.487 -0.038 0.000 1.554 184 N HN 0.380 nan 8.380 nan 0.000 0.481 185 K N 0.599 120.964 120.400 -0.058 0.000 3.309 185 K HA 0.437 4.779 4.320 0.037 0.000 0.187 185 K C 0.208 176.793 176.600 -0.026 0.000 1.085 185 K CA -0.873 55.379 56.287 -0.059 0.000 0.867 185 K CB 1.083 33.553 32.500 -0.050 0.000 0.846 185 K HN 0.480 nan 8.250 nan 0.000 0.522 186 G N 0.005 108.797 108.800 -0.013 0.000 2.630 186 G HA2 0.324 4.306 3.960 0.037 0.000 0.223 186 G HA3 0.324 4.306 3.960 0.037 0.000 0.223 186 G C -0.427 174.505 174.900 0.053 0.000 1.434 186 G CA -0.759 44.351 45.100 0.017 0.000 1.057 186 G HN 0.101 nan 8.290 nan 0.000 0.570 187 V N 0.113 120.072 119.914 0.074 0.000 2.788 187 V HA 0.341 4.483 4.120 0.037 0.000 0.307 187 V C -0.483 175.747 176.094 0.227 0.000 1.069 187 V CA 0.669 63.034 62.300 0.108 0.000 1.173 187 V CB 0.353 32.218 31.823 0.070 0.000 0.925 187 V HN 0.430 nan 8.190 nan 0.000 0.492 188 F N 3.498 123.443 119.950 -0.007 0.000 2.622 188 F HA 0.593 5.149 4.527 0.049 0.000 0.318 188 F C -0.774 175.020 175.800 -0.010 0.000 1.135 188 F CA -1.129 56.866 58.000 -0.009 0.000 1.015 188 F CB 1.987 40.982 39.000 -0.009 0.000 1.275 188 F HN 0.702 nan 8.300 nan 0.000 0.457 189 D N 2.749 122.924 120.400 -0.376 0.000 2.599 189 D HA 0.517 5.179 4.640 0.037 0.000 0.252 189 D C -0.751 175.337 176.300 -0.353 0.000 1.232 189 D CA -0.348 53.501 54.000 -0.252 0.000 0.819 189 D CB 1.919 42.645 40.800 -0.122 0.000 1.401 189 D HN 0.676 nan 8.370 nan 0.000 0.429 190 A N 1.946 124.636 122.820 -0.218 0.000 2.102 190 A HA 0.102 4.445 4.320 0.037 0.000 0.216 190 A C 0.353 177.836 177.584 -0.169 0.000 1.575 190 A CA 0.459 52.386 52.037 -0.183 0.000 1.666 190 A CB -1.624 17.310 19.000 -0.111 0.000 0.723 190 A HN 0.569 nan 8.150 nan 0.000 0.642 191 D N -0.277 119.998 120.400 -0.209 0.000 2.994 191 D HA -0.141 4.521 4.640 0.037 0.000 0.132 191 D C 0.431 176.660 176.300 -0.119 0.000 0.958 191 D CA 0.789 54.691 54.000 -0.164 0.000 0.548 191 D CB 0.426 41.106 40.800 -0.201 0.000 0.979 191 D HN 0.223 nan 8.370 nan 0.000 0.428 192 L N 4.041 125.223 121.223 -0.069 0.000 2.796 192 L HA 0.133 4.495 4.340 0.037 0.000 0.235 192 L C 2.048 178.921 176.870 0.005 0.000 1.344 192 L CA 0.019 54.846 54.840 -0.022 0.000 1.245 192 L CB -1.862 40.205 42.059 0.012 0.000 1.556 192 L HN 0.508 nan 8.230 nan 0.000 0.423 193 T N -3.511 111.017 114.554 -0.043 0.000 2.778 193 T HA -0.219 4.153 4.350 0.037 0.000 0.269 193 T C 1.523 176.296 174.700 0.122 0.000 1.050 193 T CA 0.980 63.075 62.100 -0.009 0.000 1.137 193 T CB -0.385 68.444 68.868 -0.065 0.000 0.860 193 T HN 0.296 nan 8.240 nan 0.000 0.468 194 F N 2.510 122.438 119.950 -0.036 0.000 2.066 194 F HA 0.106 4.656 4.527 0.039 0.000 0.308 194 F C 1.904 177.684 175.800 -0.034 0.000 1.437 194 F CA 0.406 58.387 58.000 -0.031 0.000 1.218 194 F CB -0.790 38.194 39.000 -0.027 0.000 0.905 194 F HN 0.398 nan 8.300 nan 0.000 0.560 195 A N 0.427 123.342 122.820 0.157 0.000 2.046 195 A HA -0.108 4.234 4.320 0.037 0.000 0.265 195 A C -0.216 177.320 177.584 -0.080 0.000 1.343 195 A CA 0.399 52.434 52.037 -0.003 0.000 0.749 195 A CB -2.345 16.665 19.000 0.016 0.000 1.171 195 A HN 0.456 nan 8.150 nan 0.000 0.316 196 V N -0.731 119.064 119.914 -0.199 0.000 3.369 196 V HA 0.930 5.072 4.120 0.037 0.000 0.309 196 V C 0.742 176.759 176.094 -0.128 0.000 1.069 196 V CA -0.204 61.984 62.300 -0.186 0.000 1.042 196 V CB 1.727 33.384 31.823 -0.277 0.000 1.192 196 V HN 1.113 nan 8.190 nan 0.000 0.447 197 S N -0.794 114.849 115.700 -0.095 0.000 2.595 197 S HA 0.363 4.855 4.470 0.037 0.000 0.281 197 S C 0.288 174.867 174.600 -0.035 0.000 1.117 197 S CA -0.441 57.724 58.200 -0.060 0.000 0.873 197 S CB 1.756 64.934 63.200 -0.037 0.000 1.108 197 S HN 0.848 nan 8.310 nan 0.000 0.477 198 D N 1.984 122.370 120.400 -0.025 0.000 2.126 198 D HA -0.105 4.557 4.640 0.037 0.000 0.190 198 D C 0.980 177.290 176.300 0.016 0.000 1.001 198 D CA 1.650 55.644 54.000 -0.009 0.000 0.841 198 D CB -0.077 40.717 40.800 -0.009 0.000 0.949 198 D HN 0.500 nan 8.370 nan 0.000 0.446 199 T N -0.554 114.018 114.554 0.029 0.000 2.758 199 T HA 0.210 4.582 4.350 0.037 0.000 0.285 199 T C 0.673 175.437 174.700 0.107 0.000 0.981 199 T CA -0.740 61.405 62.100 0.074 0.000 0.965 199 T CB 0.342 69.254 68.868 0.073 0.000 0.927 199 T HN 0.114 nan 8.240 nan 0.000 0.448 200 Y N 5.237 125.527 120.300 -0.016 0.000 1.521 200 Y HA -0.422 4.150 4.550 0.037 0.000 0.107 200 Y C 1.005 176.900 175.900 -0.008 0.000 0.782 200 Y CA 3.023 61.116 58.100 -0.011 0.000 0.495 200 Y CB -1.447 37.009 38.460 -0.006 0.000 0.551 200 Y HN 1.070 nan 8.280 nan 0.000 0.735 201 T N -0.663 113.744 114.554 -0.245 0.000 1.058 201 T HA -0.202 4.170 4.350 0.037 0.000 0.720 201 T C 0.420 174.735 174.700 -0.642 0.000 0.979 201 T CA 0.792 62.708 62.100 -0.306 0.000 3.809 201 T CB -1.260 67.510 68.868 -0.163 0.000 2.164 201 T HN 0.931 nan 8.240 nan 0.000 0.397 202 Q N 2.584 122.130 119.800 -0.422 0.000 2.084 202 Q HA -0.128 4.235 4.340 0.037 0.000 0.202 202 Q C 2.353 178.256 176.000 -0.163 0.000 0.978 202 Q CA 2.240 57.885 55.803 -0.265 0.000 0.844 202 Q CB -0.287 28.463 28.738 0.020 0.000 0.898 202 Q HN 0.855 nan 8.270 nan 0.000 0.426 203 S N -0.572 115.064 115.700 -0.108 0.000 2.419 203 S HA -0.209 4.283 4.470 0.037 0.000 0.235 203 S C 1.514 176.069 174.600 -0.075 0.000 1.019 203 S CA 1.528 59.689 58.200 -0.067 0.000 0.982 203 S CB -0.156 63.018 63.200 -0.043 0.000 0.789 203 S HN 0.579 nan 8.310 nan 0.000 0.490 204 E N 0.095 120.224 120.200 -0.118 0.000 2.307 204 E HA 0.203 4.575 4.350 0.037 0.000 0.195 204 E C 1.777 178.326 176.600 -0.085 0.000 0.975 204 E CA 0.590 56.938 56.400 -0.088 0.000 0.878 204 E CB -0.156 29.487 29.700 -0.095 0.000 0.845 204 E HN 0.688 nan 8.360 nan 0.000 0.488 205 I N 0.764 121.245 120.570 -0.149 0.000 2.252 205 I HA -0.275 3.918 4.170 0.037 0.000 0.245 205 I C 1.679 177.771 176.117 -0.042 0.000 1.102 205 I CA 1.682 62.920 61.300 -0.104 0.000 1.385 205 I CB -0.181 37.726 38.000 -0.155 0.000 1.064 205 I HN 0.019 nan 8.210 nan 0.000 0.414 206 Q N 1.067 120.840 119.800 -0.045 0.000 2.124 206 Q HA -0.136 4.226 4.340 0.037 0.000 0.202 206 Q C 2.385 178.383 176.000 -0.003 0.000 0.977 206 Q CA 1.765 57.559 55.803 -0.014 0.000 0.850 206 Q CB -0.514 28.216 28.738 -0.013 0.000 0.901 206 Q HN 0.723 nan 8.270 nan 0.000 0.429 207 A N 0.962 123.777 122.820 -0.009 0.000 1.972 207 A HA -0.170 4.172 4.320 0.037 0.000 0.219 207 A C 2.030 179.620 177.584 0.009 0.000 1.169 207 A CA 1.044 53.081 52.037 0.001 0.000 0.635 207 A CB -0.576 18.424 19.000 -0.002 0.000 0.810 207 A HN 0.306 nan 8.150 nan 0.000 0.446 208 I N -0.443 120.135 120.570 0.013 0.000 2.179 208 I HA -0.277 3.915 4.170 0.037 0.000 0.242 208 I C 2.936 179.067 176.117 0.025 0.000 1.088 208 I CA 1.170 62.483 61.300 0.022 0.000 1.357 208 I CB -0.307 37.713 38.000 0.033 0.000 1.051 208 I HN 0.364 nan 8.210 nan 0.000 0.409 209 A N 0.486 123.320 122.820 0.024 0.000 2.015 209 A HA -0.192 4.150 4.320 0.037 0.000 0.219 209 A C 1.962 179.566 177.584 0.034 0.000 1.163 209 A CA 1.785 53.839 52.037 0.029 0.000 0.646 209 A CB -0.912 18.104 19.000 0.026 0.000 0.806 209 A HN 0.506 nan 8.150 nan 0.000 0.448 210 N N -0.083 118.636 118.700 0.031 0.000 2.216 210 N HA -0.014 4.748 4.740 0.037 0.000 0.183 210 N C 1.781 177.326 175.510 0.059 0.000 1.017 210 N CA 0.897 53.970 53.050 0.038 0.000 0.861 210 N CB -0.163 38.341 38.487 0.028 0.000 0.986 210 N HN 0.480 nan 8.380 nan 0.000 0.428 211 A N 0.871 123.722 122.820 0.053 0.000 2.123 211 A HA 0.055 4.397 4.320 0.037 0.000 0.214 211 A C 1.947 179.602 177.584 0.118 0.000 1.152 211 A CA 0.287 52.371 52.037 0.078 0.000 0.728 211 A CB -0.206 18.798 19.000 0.007 0.000 0.814 211 A HN 0.228 nan 8.150 nan 0.000 0.464 212 L N 0.460 121.729 121.223 0.077 0.000 2.072 212 L HA -0.119 4.243 4.340 0.037 0.000 0.205 212 L C 2.364 179.277 176.870 0.073 0.000 1.079 212 L CA 2.288 57.172 54.840 0.073 0.000 0.752 212 L CB -0.631 41.457 42.059 0.048 0.000 0.906 212 L HN 0.557 nan 8.230 nan 0.000 0.436 213 I N -1.476 119.131 120.570 0.062 0.000 2.252 213 I HA -0.188 4.004 4.170 0.037 0.000 0.245 213 I C 2.487 178.630 176.117 0.043 0.000 1.102 213 I CA 1.808 63.135 61.300 0.044 0.000 1.385 213 I CB -1.685 36.336 38.000 0.036 0.000 1.064 213 I HN 0.189 nan 8.210 nan 0.000 0.414 214 T N -0.981 113.624 114.554 0.087 0.000 2.720 214 T HA -0.225 4.148 4.350 0.037 0.000 0.268 214 T C 1.723 176.393 174.700 -0.051 0.000 1.037 214 T CA 1.561 63.703 62.100 0.070 0.000 1.144 214 T CB -0.670 68.361 68.868 0.272 0.000 0.864 214 T HN 0.520 nan 8.240 nan 0.000 0.444 215 E N 2.422 122.687 120.200 0.107 0.000 2.021 215 E HA -0.232 4.140 4.350 0.037 0.000 0.200 215 E C 2.454 179.025 176.600 -0.049 0.000 1.015 215 E CA 1.760 58.200 56.400 0.068 0.000 0.824 215 E CB -0.286 29.524 29.700 0.183 0.000 0.762 215 E HN 0.651 nan 8.360 nan 0.000 0.454 216 R N 0.089 120.588 120.500 -0.002 0.000 2.091 216 R HA -0.124 4.238 4.340 0.037 0.000 0.238 216 R C 2.517 178.792 176.300 -0.043 0.000 1.136 216 R CA 1.687 57.782 56.100 -0.010 0.000 0.959 216 R CB -0.703 29.603 30.300 0.010 0.000 0.856 216 R HN 0.175 nan 8.270 nan 0.000 0.437 217 R N 0.520 120.983 120.500 -0.061 0.000 2.193 217 R HA -0.067 4.295 4.340 0.037 0.000 0.229 217 R C 2.296 178.519 176.300 -0.129 0.000 1.110 217 R CA 1.177 57.231 56.100 -0.077 0.000 0.988 217 R CB -0.242 30.019 30.300 -0.064 0.000 0.871 217 R HN 0.099 nan 8.270 nan 0.000 0.458 218 R N 0.407 120.780 120.500 -0.212 0.000 2.127 218 R HA -0.051 4.312 4.340 0.037 0.000 0.217 218 R C 2.188 178.385 176.300 -0.171 0.000 1.074 218 R CA 1.737 57.660 56.100 -0.294 0.000 0.991 218 R CB -0.152 29.777 30.300 -0.618 0.000 0.895 218 R HN 0.250 nan 8.270 nan 0.000 0.450 219 T N -1.550 112.941 114.554 -0.105 0.000 3.054 219 T HA -0.020 4.352 4.350 0.037 0.000 0.259 219 T C 1.664 176.347 174.700 -0.028 0.000 1.092 219 T CA 1.010 63.083 62.100 -0.044 0.000 1.121 219 T CB -0.031 68.838 68.868 0.003 0.000 0.912 219 T HN 0.279 nan 8.240 nan 0.000 0.489 220 K N 2.216 122.595 120.400 -0.034 0.000 2.116 220 K HA 0.444 4.786 4.320 0.037 0.000 0.203 220 K C 1.268 177.840 176.600 -0.047 0.000 1.052 220 K CA 0.757 57.030 56.287 -0.023 0.000 0.952 220 K CB -0.803 31.690 32.500 -0.012 0.000 0.729 220 K HN 0.421 nan 8.250 nan 0.000 0.446 224 D N 1.495 121.839 120.400 -0.092 0.000 2.178 224 D HA -0.069 4.593 4.640 0.037 0.000 0.201 224 D C 1.677 177.945 176.300 -0.054 0.000 0.980 224 D CA 1.284 55.242 54.000 -0.070 0.000 0.842 224 D CB -0.211 40.560 40.800 -0.049 0.000 0.948 224 D HN 0.280 nan 8.370 nan 0.000 0.472 225 A N 0.619 123.412 122.820 -0.045 0.000 1.933 225 A HA -0.091 4.251 4.320 0.037 0.000 0.218 225 A C 2.288 179.910 177.584 0.064 0.000 1.175 225 A CA 0.902 52.949 52.037 0.018 0.000 0.628 225 A CB -0.584 18.413 19.000 -0.004 0.000 0.814 225 A HN 0.216 nan 8.150 nan 0.000 0.444 226 L N -0.897 120.288 121.223 -0.063 0.000 2.307 226 L HA -0.057 4.305 4.340 0.037 0.000 0.211 226 L C 2.747 179.554 176.870 -0.104 0.000 1.099 226 L CA 0.983 55.756 54.840 -0.112 0.000 0.816 226 L CB -0.402 41.522 42.059 -0.225 0.000 0.952 226 L HN 0.496 nan 8.230 nan 0.000 0.455 227 R N 0.695 121.115 120.500 -0.133 0.000 2.075 227 R HA 0.051 4.413 4.340 0.037 0.000 0.226 227 R C 2.364 178.636 176.300 -0.047 0.000 1.114 227 R CA 0.974 57.008 56.100 -0.109 0.000 0.972 227 R CB -0.744 29.481 30.300 -0.125 0.000 0.869 227 R HN 0.127 nan 8.270 nan 0.000 0.437 228 A N 2.127 124.926 122.820 -0.035 0.000 1.873 228 A HA -0.233 4.110 4.320 0.037 0.000 0.218 228 A C 2.027 179.566 177.584 -0.074 0.000 1.193 228 A CA 1.688 53.692 52.037 -0.056 0.000 0.629 228 A CB -1.013 17.944 19.000 -0.070 0.000 0.826 228 A HN 0.426 nan 8.150 nan 0.000 0.447 229 H N -1.690 117.336 119.070 -0.074 0.000 2.267 229 H HA -0.019 4.503 4.556 -0.056 0.000 0.297 229 H C 1.884 177.173 175.328 -0.066 0.000 1.080 229 H CA 1.995 58.000 56.048 -0.071 0.000 1.278 229 H CB -0.145 29.569 29.762 -0.080 0.000 1.365 229 H HN 0.701 nan 8.280 nan 0.000 0.489 230 G N -0.929 107.911 108.800 0.067 0.000 2.273 230 G HA2 -0.171 3.811 3.960 0.037 0.000 0.162 230 G HA3 -0.171 3.811 3.960 0.037 0.000 0.162 230 G C 1.209 176.100 174.900 -0.015 0.000 1.006 230 G CA 0.290 45.395 45.100 0.009 0.000 0.704 230 G HN 0.279 nan 8.290 nan 0.000 0.487 231 L N -0.483 120.719 121.223 -0.035 0.000 2.265 231 L HA 0.264 4.626 4.340 0.037 0.000 0.215 231 L C 1.151 177.964 176.870 -0.095 0.000 1.117 231 L CA 1.009 55.812 54.840 -0.062 0.000 0.782 231 L CB -0.087 41.912 42.059 -0.100 0.000 0.914 231 L HN 0.331 nan 8.230 nan 0.000 0.441 232 I N -1.439 119.030 120.570 -0.169 0.000 2.740 232 I HA 0.153 4.345 4.170 0.037 0.000 0.303 232 I C 0.249 176.252 176.117 -0.189 0.000 1.044 232 I CA -0.671 60.448 61.300 -0.301 0.000 1.064 232 I CB 1.746 39.330 38.000 -0.695 0.000 1.249 232 I HN -0.139 nan 8.210 nan 0.000 0.433 233 D N 0.000 120.336 120.400 -0.107 0.000 6.856 233 D HA 0.000 4.662 4.640 0.037 0.000 0.175 233 D CA 0.000 54.020 54.000 0.033 0.000 0.868 233 D CB 0.000 40.934 40.800 0.223 0.000 0.688 233 D HN 0.000 nan 8.370 nan 0.000 0.683