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 1ymh_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VTETGEPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARFLLRQF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.041 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 I N 2.600 123.196 120.570 0.043 0.000 2.542 2 I HA 0.479 4.650 4.170 0.001 0.000 0.278 2 I C -1.404 174.749 176.117 0.060 0.000 1.069 2 I CA -0.302 61.034 61.300 0.061 0.000 1.100 2 I CB 0.445 38.465 38.000 0.034 0.000 1.204 2 I HN 0.311 nan 8.210 nan 0.000 0.470 3 Q N 6.484 126.349 119.800 0.109 0.000 2.738 3 Q HA 0.686 5.027 4.340 0.001 0.000 0.301 3 Q C -2.100 173.964 176.000 0.106 0.000 0.901 3 Q CA -1.096 54.755 55.803 0.081 0.000 0.756 3 Q CB 2.325 31.093 28.738 0.050 0.000 1.463 3 Q HN 0.446 nan 8.270 nan 0.000 0.432 4 L N 1.280 122.542 121.223 0.065 0.000 2.349 4 L HA 0.698 5.039 4.340 0.001 0.000 0.278 4 L C -1.024 175.865 176.870 0.031 0.000 0.996 4 L CA -1.166 53.702 54.840 0.047 0.000 0.825 4 L CB 2.107 44.169 42.059 0.006 0.000 1.243 4 L HN 0.457 nan 8.230 nan 0.000 0.412 5 V N 3.087 123.009 119.914 0.014 0.000 2.435 5 V HA 0.402 4.523 4.120 0.001 0.000 0.290 5 V C -0.179 175.921 176.094 0.011 0.000 1.030 5 V CA -0.519 61.790 62.300 0.016 0.000 0.881 5 V CB 1.785 33.613 31.823 0.008 0.000 0.983 5 V HN 0.741 nan 8.190 nan 0.000 0.445 6 Q N 1.609 121.426 119.800 0.028 0.000 2.301 6 Q HA 0.522 4.863 4.340 0.001 0.000 0.267 6 Q C 0.016 176.042 176.000 0.043 0.000 1.035 6 Q CA -0.521 55.307 55.803 0.042 0.000 0.856 6 Q CB 2.310 31.083 28.738 0.059 0.000 1.337 6 Q HN 0.932 nan 8.270 nan 0.000 0.450 7 S N 0.198 115.933 115.700 0.059 0.000 2.584 7 S HA 0.363 4.834 4.470 0.001 0.000 0.270 7 S C 0.529 175.149 174.600 0.034 0.000 1.346 7 S CA -0.386 57.843 58.200 0.049 0.000 1.018 7 S CB 0.754 63.999 63.200 0.074 0.000 0.899 7 S HN 0.701 nan 8.310 nan 0.000 0.542 8 G N 1.281 110.092 108.800 0.017 0.000 2.664 8 G HA2 0.423 4.384 3.960 0.001 0.000 0.242 8 G HA3 0.423 4.384 3.960 0.001 0.000 0.242 8 G C -2.486 172.413 174.900 -0.002 0.000 1.225 8 G CA -1.321 43.778 45.100 -0.001 0.000 0.849 8 G HN 0.712 nan 8.290 nan 0.000 0.581 9 P HA 0.083 nan 4.420 nan 0.000 0.264 9 P C -0.370 176.919 177.300 -0.019 0.000 1.193 9 P CA 0.305 63.397 63.100 -0.014 0.000 0.763 9 P CB 0.882 32.562 31.700 -0.034 0.000 0.810 10 E N 2.421 122.619 120.200 -0.003 0.000 2.249 10 E HA 0.306 4.657 4.350 0.001 0.000 0.280 10 E C -0.401 176.204 176.600 0.008 0.000 1.016 10 E CA -0.805 55.594 56.400 -0.001 0.000 0.830 10 E CB 1.598 31.298 29.700 0.001 0.000 1.081 10 E HN 0.450 nan 8.360 nan 0.000 0.395 11 L N 4.089 125.318 121.223 0.011 0.000 2.301 11 L HA 0.259 4.600 4.340 0.001 0.000 0.278 11 L C -0.693 176.220 176.870 0.071 0.000 1.022 11 L CA -0.435 54.434 54.840 0.049 0.000 0.854 11 L CB 0.313 42.400 42.059 0.045 0.000 1.226 11 L HN 0.239 nan 8.230 nan 0.000 0.429 12 K N 4.311 124.759 120.400 0.081 0.000 2.238 12 K HA 0.553 4.873 4.320 0.001 0.000 0.239 12 K C -0.854 175.799 176.600 0.089 0.000 0.987 12 K CA -0.856 55.472 56.287 0.069 0.000 0.857 12 K CB 2.378 34.899 32.500 0.035 0.000 1.154 12 K HN 0.430 nan 8.250 nan 0.000 0.439 13 K N 1.366 121.803 120.400 0.061 0.000 2.156 13 K HA 0.382 4.702 4.320 0.001 0.000 0.254 13 K C -2.529 174.089 176.600 0.030 0.000 0.950 13 K CA -2.018 54.300 56.287 0.052 0.000 0.849 13 K CB 1.047 33.570 32.500 0.038 0.000 1.100 13 K HN 0.186 nan 8.250 nan 0.000 0.434 14 P HA -0.141 nan 4.420 nan 0.000 0.261 14 P C 0.605 177.905 177.300 -0.000 0.000 1.173 14 P CA 1.401 64.510 63.100 0.016 0.000 0.760 14 P CB 0.450 32.158 31.700 0.014 0.000 0.783 15 G N 2.092 110.885 108.800 -0.012 0.000 2.336 15 G HA2 -0.232 3.729 3.960 0.001 0.000 0.233 15 G HA3 -0.232 3.729 3.960 0.001 0.000 0.233 15 G C 0.171 175.049 174.900 -0.035 0.000 1.053 15 G CA -0.260 44.825 45.100 -0.025 0.000 0.625 15 G HN 0.552 nan 8.290 nan 0.000 0.511 16 E N 0.978 121.162 120.200 -0.026 0.000 2.408 16 E HA 0.451 4.802 4.350 0.001 0.000 0.259 16 E C 0.327 176.894 176.600 -0.054 0.000 1.110 16 E CA 0.626 57.007 56.400 -0.032 0.000 0.929 16 E CB 0.850 30.541 29.700 -0.016 0.000 0.971 16 E HN 0.233 nan 8.360 nan 0.000 0.438 17 T N 0.050 114.567 114.554 -0.061 0.000 2.925 17 T HA 0.435 4.786 4.350 0.001 0.000 0.285 17 T C -1.117 173.541 174.700 -0.070 0.000 1.021 17 T CA -0.741 61.308 62.100 -0.084 0.000 1.042 17 T CB 1.426 70.237 68.868 -0.096 0.000 1.037 17 T HN 0.175 nan 8.240 nan 0.000 0.481 18 V N 3.713 123.575 119.914 -0.087 0.000 2.735 18 V HA 0.776 4.897 4.120 0.001 0.000 0.310 18 V C -1.030 175.017 176.094 -0.080 0.000 1.061 18 V CA -0.799 61.456 62.300 -0.075 0.000 0.913 18 V CB 1.799 33.572 31.823 -0.083 0.000 1.005 18 V HN 1.016 nan 8.190 nan 0.000 0.428 19 K N 6.764 127.134 120.400 -0.049 0.000 2.545 19 K HA 0.621 4.942 4.320 0.001 0.000 0.252 19 K C -1.253 175.377 176.600 0.049 0.000 0.948 19 K CA -0.631 55.643 56.287 -0.022 0.000 0.827 19 K CB 1.435 33.910 32.500 -0.041 0.000 1.128 19 K HN 0.757 nan 8.250 nan 0.000 0.429 20 I N 0.741 121.372 120.570 0.101 0.000 2.530 20 I HA 0.546 4.717 4.170 0.001 0.000 0.297 20 I C -0.177 176.106 176.117 0.277 0.000 1.011 20 I CA -0.653 60.737 61.300 0.151 0.000 1.107 20 I CB 2.065 40.136 38.000 0.118 0.000 1.285 20 I HN 0.491 nan 8.210 nan 0.000 0.436 21 S N 3.864 119.709 115.700 0.241 0.000 2.648 21 S HA 0.769 5.240 4.470 0.001 0.000 0.305 21 S C -0.704 173.953 174.600 0.096 0.000 1.094 21 S CA -0.764 57.544 58.200 0.180 0.000 0.983 21 S CB 1.839 65.134 63.200 0.158 0.000 1.101 21 S HN 1.016 nan 8.310 nan 0.000 0.514 22 c N 1.784 120.365 118.600 -0.032 0.000 2.679 22 c HA 0.571 5.142 4.570 0.001 0.000 0.354 22 c C -1.062 172.951 174.090 -0.128 0.000 1.067 22 c CA -0.546 55.739 56.329 -0.075 0.000 1.317 22 c CB -0.384 42.008 42.510 -0.197 0.000 1.843 22 c HN 0.986 nan 8.230 nan 0.000 0.459 23 K N 4.667 125.008 120.400 -0.099 0.000 2.264 23 K HA 0.583 4.904 4.320 0.001 0.000 0.277 23 K C 0.564 177.131 176.600 -0.054 0.000 1.067 23 K CA 0.042 56.257 56.287 -0.120 0.000 0.900 23 K CB 1.493 33.939 32.500 -0.090 0.000 1.124 23 K HN 0.854 nan 8.250 nan 0.000 0.469 24 A N 2.252 125.042 122.820 -0.051 0.000 2.507 24 A HA 0.161 4.482 4.320 0.001 0.000 0.235 24 A C 0.003 177.553 177.584 -0.056 0.000 1.070 24 A CA 0.263 52.300 52.037 -0.000 0.000 0.768 24 A CB 0.490 19.456 19.000 -0.056 0.000 1.011 24 A HN 0.537 nan 8.150 nan 0.000 0.502 25 S N -0.728 114.980 115.700 0.013 0.000 2.566 25 S HA 0.568 5.039 4.470 0.001 0.000 0.273 25 S C 0.353 175.013 174.600 0.101 0.000 1.157 25 S CA 0.627 58.834 58.200 0.013 0.000 0.938 25 S CB 1.023 64.238 63.200 0.024 0.000 1.087 25 S HN 2.570 nan 8.310 nan 0.000 0.474 26 G N 2.378 111.218 108.800 0.067 0.000 2.175 26 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 26 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 26 G C -0.407 174.614 174.900 0.202 0.000 0.982 26 G CA 0.748 45.915 45.100 0.112 0.000 0.641 26 G HN 1.645 nan 8.290 nan 0.000 0.527 27 Y N -1.195 119.144 120.300 0.065 0.000 2.562 27 Y HA 0.742 5.293 4.550 0.001 0.000 0.345 27 Y C 0.031 176.032 175.900 0.168 0.000 1.045 27 Y CA -0.946 57.218 58.100 0.108 0.000 1.028 27 Y CB 0.695 39.208 38.460 0.089 0.000 1.297 27 Y HN 0.072 nan 8.280 nan 0.000 0.463 28 T N 4.919 119.692 114.554 0.364 0.000 2.771 28 T HA 0.000 4.351 4.350 0.001 0.000 0.277 28 T C 0.627 175.514 174.700 0.311 0.000 0.919 28 T CA 0.280 62.524 62.100 0.240 0.000 1.163 28 T CB -0.548 68.453 68.868 0.222 0.000 0.876 28 T HN 0.686 nan 8.240 nan 0.000 0.545 29 F N 3.684 123.587 119.950 -0.079 0.000 2.161 29 F HA -0.158 4.370 4.527 0.001 0.000 0.300 29 F C 2.474 178.387 175.800 0.189 0.000 1.089 29 F CA 1.507 59.463 58.000 -0.074 0.000 1.282 29 F CB -0.433 38.459 39.000 -0.180 0.000 1.010 29 F HN 0.480 nan 8.300 nan 0.000 0.485 30 T N -0.180 114.478 114.554 0.172 0.000 2.897 30 T HA -0.187 4.164 4.350 0.001 0.000 0.271 30 T C 1.132 175.824 174.700 -0.013 0.000 1.084 30 T CA 1.653 63.800 62.100 0.077 0.000 1.123 30 T CB -0.406 68.525 68.868 0.105 0.000 0.865 30 T HN 0.258 nan 8.240 nan 0.000 0.496 31 D N -0.332 120.042 120.400 -0.043 0.000 2.349 31 D HA 0.214 4.855 4.640 0.001 0.000 0.224 31 D C -0.300 175.550 176.300 -0.749 0.000 1.029 31 D CA 0.400 54.144 54.000 -0.427 0.000 0.879 31 D CB 0.180 40.587 40.800 -0.655 0.000 0.906 31 D HN 0.354 nan 8.370 nan 0.000 0.528 32 F N -1.020 118.938 119.950 0.013 0.000 2.713 32 F HA 0.219 4.747 4.527 0.002 0.000 0.311 32 F C 0.301 176.108 175.800 0.012 0.000 1.141 32 F CA -1.355 56.656 58.000 0.018 0.000 0.939 32 F CB 0.991 39.972 39.000 -0.032 0.000 1.325 32 F HN -0.374 nan 8.300 nan 0.000 0.453 33 S N 0.895 116.799 115.700 0.341 0.000 2.713 33 S HA 0.817 5.288 4.470 0.001 0.000 0.283 33 S C -0.741 174.033 174.600 0.290 0.000 1.161 33 S CA -0.590 57.807 58.200 0.328 0.000 0.999 33 S CB 1.682 65.198 63.200 0.527 0.000 1.039 33 S HN 0.619 nan 8.310 nan 0.000 0.548 34 M N 1.532 121.260 119.600 0.214 0.000 2.311 34 M HA 0.494 4.975 4.480 0.001 0.000 0.325 34 M C -0.801 175.570 176.300 0.119 0.000 1.061 34 M CA -0.119 55.216 55.300 0.059 0.000 0.957 34 M CB 1.498 34.032 32.600 -0.109 0.000 1.646 34 M HN 0.910 nan 8.290 nan 0.000 0.434 35 H N 1.610 120.485 119.070 -0.326 0.000 2.960 35 H HA 0.620 5.177 4.556 0.002 0.000 0.302 35 H C -1.513 173.463 175.328 -0.586 0.000 1.515 35 H CA -0.729 55.133 56.048 -0.309 0.000 1.431 35 H CB 1.582 31.268 29.762 -0.127 0.000 1.890 35 H HN 0.665 nan 8.280 nan 0.000 0.762 36 W N 0.080 121.157 121.300 -0.372 0.000 3.274 36 W HA 0.487 5.148 4.660 0.002 0.000 0.327 36 W C -1.515 174.852 176.519 -0.254 0.000 1.172 36 W CA -0.474 56.668 57.345 -0.339 0.000 1.217 36 W CB 1.404 30.617 29.460 -0.411 0.000 1.376 36 W HN 0.152 nan 8.180 nan 0.000 0.507 37 V N 2.926 122.935 119.914 0.159 0.000 2.733 37 V HA 0.474 4.595 4.120 0.001 0.000 0.306 37 V C -0.482 175.756 176.094 0.241 0.000 1.084 37 V CA -0.941 61.476 62.300 0.196 0.000 0.905 37 V CB 1.556 33.557 31.823 0.297 0.000 1.010 37 V HN 0.670 nan 8.190 nan 0.000 0.424 38 N N 2.817 121.539 118.700 0.036 0.000 2.890 38 N HA 0.825 5.566 4.740 0.001 0.000 0.317 38 N C -0.953 174.574 175.510 0.028 0.000 1.355 38 N CA -0.949 52.024 53.050 -0.127 0.000 0.803 38 N CB 2.082 40.225 38.487 -0.573 0.000 1.465 38 N HN 0.668 nan 8.380 nan 0.000 0.591 39 Q N -0.156 119.619 119.800 -0.043 0.000 2.443 39 Q HA 0.491 4.832 4.340 0.001 0.000 0.241 39 Q C -1.991 174.023 176.000 0.022 0.000 0.880 39 Q CA -0.727 55.119 55.803 0.072 0.000 0.974 39 Q CB 1.288 30.147 28.738 0.202 0.000 1.482 39 Q HN 0.917 nan 8.270 nan 0.000 0.448 40 A N 4.342 127.192 122.820 0.050 0.000 2.287 40 A HA 0.712 5.033 4.320 0.001 0.000 0.273 40 A C -2.349 175.276 177.584 0.068 0.000 1.091 40 A CA -1.351 50.722 52.037 0.060 0.000 0.817 40 A CB -0.077 18.974 19.000 0.085 0.000 1.069 40 A HN 0.614 nan 8.150 nan 0.000 0.492 41 P HA 0.193 nan 4.420 nan 0.000 0.256 41 P C 0.943 178.285 177.300 0.070 0.000 1.173 41 P CA 2.148 65.292 63.100 0.074 0.000 0.768 41 P CB 0.274 32.027 31.700 0.087 0.000 0.758 42 G N 2.087 110.926 108.800 0.065 0.000 2.241 42 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 42 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 42 G C 0.513 175.446 174.900 0.055 0.000 0.998 42 G CA -0.041 45.094 45.100 0.058 0.000 0.621 42 G HN 0.458 nan 8.290 nan 0.000 0.519 43 K N 0.732 121.170 120.400 0.062 0.000 2.646 43 K HA 0.657 4.978 4.320 0.001 0.000 0.270 43 K C 1.210 177.847 176.600 0.063 0.000 1.026 43 K CA 0.145 56.470 56.287 0.062 0.000 1.043 43 K CB -0.167 32.376 32.500 0.071 0.000 1.383 43 K HN 0.362 nan 8.250 nan 0.000 0.513 44 G N -0.040 108.800 108.800 0.068 0.000 2.568 44 G HA2 0.458 4.418 3.960 0.001 0.000 0.293 44 G HA3 0.458 4.418 3.960 0.001 0.000 0.293 44 G C -1.038 173.918 174.900 0.094 0.000 1.347 44 G CA -0.414 44.726 45.100 0.068 0.000 1.039 44 G HN 0.134 nan 8.290 nan 0.000 0.523 45 L N 1.297 122.582 121.223 0.104 0.000 2.295 45 L HA 0.425 4.766 4.340 0.001 0.000 0.285 45 L C -0.628 176.357 176.870 0.190 0.000 1.035 45 L CA -1.091 53.834 54.840 0.142 0.000 0.806 45 L CB 1.374 43.505 42.059 0.120 0.000 1.214 45 L HN 0.443 nan 8.230 nan 0.000 0.426 46 N N 2.719 121.552 118.700 0.222 0.000 2.354 46 N HA 0.136 4.877 4.740 0.001 0.000 0.287 46 N C -1.152 174.553 175.510 0.326 0.000 1.016 46 N CA -0.546 52.674 53.050 0.283 0.000 0.871 46 N CB 1.409 40.085 38.487 0.316 0.000 1.299 46 N HN 0.530 nan 8.380 nan 0.000 0.482 47 W N 2.825 124.236 121.300 0.184 0.000 2.253 47 W HA 0.218 4.879 4.660 0.001 0.000 0.322 47 W C 0.833 177.453 176.519 0.168 0.000 1.342 47 W CA -0.087 57.365 57.345 0.179 0.000 1.218 47 W CB 0.667 30.255 29.460 0.214 0.000 1.205 47 W HN 0.581 nan 8.180 nan 0.000 0.551 48 M N 3.929 123.329 119.600 -0.333 0.000 2.740 48 M HA 0.312 4.793 4.480 0.001 0.000 0.253 48 M C 1.054 177.027 176.300 -0.545 0.000 1.341 48 M CA 1.153 56.192 55.300 -0.435 0.000 1.176 48 M CB 0.510 32.754 32.600 -0.594 0.000 1.310 48 M HN 0.674 nan 8.290 nan 0.000 0.531 49 G N -0.134 107.934 108.800 -1.218 0.000 2.403 49 G HA2 0.140 4.101 3.960 0.001 0.000 0.223 49 G HA3 0.140 4.101 3.960 0.001 0.000 0.223 49 G C -2.450 172.101 174.900 -0.582 0.000 1.287 49 G CA -0.354 44.016 45.100 -1.218 0.000 0.982 49 G HN 0.382 nan 8.290 nan 0.000 0.471 50 W N -1.482 119.516 121.300 -0.503 0.000 2.982 50 W HA 0.788 5.449 4.660 0.001 0.000 0.344 50 W C -1.067 175.296 176.519 -0.260 0.000 1.215 50 W CA -0.234 56.768 57.345 -0.570 0.000 1.182 50 W CB 0.270 29.101 29.460 -1.048 0.000 1.437 50 W HN 1.372 nan 8.180 nan 0.000 0.570 51 V N 0.384 120.230 119.914 -0.115 0.000 6.890 51 V HA 0.581 4.702 4.120 0.001 0.000 0.285 51 V C 0.879 176.896 176.094 -0.128 0.000 1.685 51 V CA 1.277 63.425 62.300 -0.254 0.000 0.613 51 V CB 1.152 32.962 31.823 -0.022 0.000 1.612 51 V HN 0.996 nan 8.190 nan 0.000 0.363 52 T N -2.316 112.282 114.554 0.073 0.000 3.046 52 T HA 0.227 4.577 4.350 0.001 0.000 0.270 52 T C 0.705 175.445 174.700 0.067 0.000 0.920 52 T CA 0.686 62.805 62.100 0.031 0.000 0.874 52 T CB -0.153 68.618 68.868 -0.162 0.000 1.214 52 T HN 0.752 nan 8.240 nan 0.000 0.536 53 E N 1.672 121.909 120.200 0.061 0.000 2.451 53 E HA 0.222 4.573 4.350 0.001 0.000 0.194 53 E C 1.117 177.747 176.600 0.049 0.000 1.027 53 E CA 0.450 56.885 56.400 0.058 0.000 0.914 53 E CB 0.146 29.872 29.700 0.043 0.000 1.054 53 E HN 0.530 nan 8.360 nan 0.000 0.461 54 T N -5.233 109.345 114.554 0.040 0.000 3.416 54 T HA 0.294 4.645 4.350 0.001 0.000 0.298 54 T C 1.431 176.141 174.700 0.016 0.000 0.874 54 T CA 0.318 62.434 62.100 0.025 0.000 0.901 54 T CB 0.426 69.300 68.868 0.009 0.000 1.215 54 T HN 0.377 nan 8.240 nan 0.000 0.677 55 G N 1.736 110.549 108.800 0.022 0.000 2.184 55 G HA2 -0.299 3.662 3.960 0.001 0.000 0.264 55 G HA3 -0.299 3.662 3.960 0.001 0.000 0.264 55 G C -0.119 174.762 174.900 -0.032 0.000 0.975 55 G CA 0.442 45.557 45.100 0.026 0.000 0.642 55 G HN 0.905 nan 8.290 nan 0.000 0.536 56 E N 2.192 122.335 120.200 -0.094 0.000 2.292 56 E HA 0.347 4.698 4.350 0.001 0.000 0.265 56 E C -2.128 174.284 176.600 -0.312 0.000 1.093 56 E CA -1.449 54.852 56.400 -0.166 0.000 0.922 56 E CB 0.729 30.318 29.700 -0.185 0.000 1.001 56 E HN 0.270 nan 8.360 nan 0.000 0.444 57 P HA 0.157 nan 4.420 nan 0.000 0.298 57 P C -1.201 175.799 177.300 -0.501 0.000 1.365 57 P CA -0.606 62.276 63.100 -0.363 0.000 0.835 57 P CB 1.431 32.990 31.700 -0.236 0.000 0.948 58 T N 4.618 118.805 114.554 -0.611 0.000 2.749 58 T HA 0.371 4.722 4.350 0.001 0.000 0.287 58 T C -0.283 174.287 174.700 -0.217 0.000 0.970 58 T CA 0.129 62.062 62.100 -0.277 0.000 0.980 58 T CB 0.049 68.766 68.868 -0.252 0.000 0.924 58 T HN 0.182 nan 8.240 nan 0.000 0.456 59 Y N 1.212 121.492 120.300 -0.033 0.000 2.453 59 Y HA 0.619 5.170 4.550 0.001 0.000 0.326 59 Y C 0.523 176.471 175.900 0.080 0.000 1.186 59 Y CA -1.086 56.983 58.100 -0.052 0.000 1.200 59 Y CB 1.150 39.533 38.460 -0.129 0.000 1.247 59 Y HN 0.704 nan 8.280 nan 0.000 0.482 60 A N 1.078 124.076 122.820 0.297 0.000 2.312 60 A HA 0.323 4.644 4.320 0.001 0.000 0.326 60 A C 0.446 178.195 177.584 0.275 0.000 1.172 60 A CA -0.679 51.571 52.037 0.355 0.000 0.821 60 A CB 0.422 19.718 19.000 0.492 0.000 1.166 60 A HN 0.866 nan 8.150 nan 0.000 0.493 61 D N 1.139 121.659 120.400 0.200 0.000 2.190 61 D HA -0.164 4.477 4.640 0.001 0.000 0.200 61 D C 0.654 176.956 176.300 0.004 0.000 0.992 61 D CA 1.662 55.722 54.000 0.100 0.000 0.854 61 D CB -0.018 40.826 40.800 0.073 0.000 0.936 61 D HN 0.636 nan 8.370 nan 0.000 0.462 62 D N -0.477 119.879 120.400 -0.074 0.000 2.190 62 D HA -0.142 4.499 4.640 0.001 0.000 0.200 62 D C 1.039 176.825 176.300 -0.857 0.000 0.992 62 D CA 0.748 54.470 54.000 -0.464 0.000 0.854 62 D CB -0.176 40.242 40.800 -0.637 0.000 0.936 62 D HN 0.309 nan 8.370 nan 0.000 0.462 63 F N -0.448 119.469 119.950 -0.055 0.000 2.668 63 F HA 0.260 4.788 4.527 0.002 0.000 0.301 63 F C 0.649 176.527 175.800 0.131 0.000 1.106 63 F CA -0.738 57.184 58.000 -0.129 0.000 1.289 63 F CB 0.177 38.763 39.000 -0.691 0.000 1.006 63 F HN -0.403 nan 8.300 nan 0.000 0.535 64 K N 1.682 122.138 120.400 0.093 0.000 2.383 64 K HA 0.515 4.836 4.320 0.001 0.000 0.286 64 K C 0.602 177.176 176.600 -0.043 0.000 1.051 64 K CA 0.728 56.978 56.287 -0.062 0.000 0.974 64 K CB 0.022 32.511 32.500 -0.018 0.000 0.968 64 K HN 0.422 nan 8.250 nan 0.000 0.475 65 G N 3.677 112.395 108.800 -0.137 0.000 2.113 65 G HA2 -0.159 3.802 3.960 0.001 0.000 0.082 65 G HA3 -0.159 3.802 3.960 0.001 0.000 0.082 65 G C -0.328 174.463 174.900 -0.182 0.000 1.155 65 G CA -0.541 44.498 45.100 -0.102 0.000 1.241 65 G HN 0.485 nan 8.290 nan 0.000 0.453 66 R N 0.316 120.676 120.500 -0.233 0.000 2.362 66 R HA 0.204 4.545 4.340 0.001 0.000 0.204 66 R C -0.359 175.459 176.300 -0.804 0.000 1.088 66 R CA 0.586 56.400 56.100 -0.477 0.000 1.121 66 R CB -0.497 29.462 30.300 -0.568 0.000 0.954 66 R HN 0.175 nan 8.270 nan 0.000 0.478 67 F N 0.345 120.184 119.950 -0.186 0.000 2.449 67 F HA 0.504 5.032 4.527 0.001 0.000 0.342 67 F C 0.314 175.950 175.800 -0.272 0.000 1.127 67 F CA -1.022 56.877 58.000 -0.168 0.000 0.975 67 F CB 1.577 40.547 39.000 -0.050 0.000 1.146 67 F HN -0.112 nan 8.300 nan 0.000 0.444 68 A N 3.662 126.468 122.820 -0.024 0.000 2.354 68 A HA 0.863 5.184 4.320 0.001 0.000 0.321 68 A C -1.481 176.250 177.584 0.245 0.000 1.125 68 A CA -0.614 51.466 52.037 0.072 0.000 0.799 68 A CB 0.969 19.988 19.000 0.032 0.000 1.293 68 A HN 0.688 nan 8.150 nan 0.000 0.452 69 F N 1.784 121.824 119.950 0.150 0.000 2.445 69 F HA 0.417 4.945 4.527 0.002 0.000 0.348 69 F C 0.864 176.709 175.800 0.075 0.000 1.125 69 F CA -0.531 57.467 58.000 -0.003 0.000 0.983 69 F CB 2.150 41.039 39.000 -0.185 0.000 1.198 69 F HN 0.725 nan 8.300 nan 0.000 0.436 70 S N 3.890 119.787 115.700 0.327 0.000 2.721 70 S HA 0.852 5.323 4.470 0.001 0.000 0.296 70 S C -0.728 174.073 174.600 0.334 0.000 1.093 70 S CA -0.826 57.541 58.200 0.279 0.000 0.959 70 S CB 2.094 65.442 63.200 0.248 0.000 1.301 70 S HN 0.501 nan 8.310 nan 0.000 0.550 71 L N -0.394 121.017 121.223 0.314 0.000 2.502 71 L HA 0.614 4.955 4.340 0.001 0.000 0.253 71 L C -1.228 175.798 176.870 0.260 0.000 1.070 71 L CA -0.462 54.549 54.840 0.285 0.000 0.871 71 L CB 2.277 44.486 42.059 0.249 0.000 1.487 71 L HN 0.864 nan 8.230 nan 0.000 0.408 72 E N -0.243 120.034 120.200 0.129 0.000 2.850 72 E HA 0.060 4.411 4.350 0.001 0.000 0.368 72 E C 0.351 176.892 176.600 -0.100 0.000 1.116 72 E CA 0.247 56.683 56.400 0.061 0.000 0.787 72 E CB 0.826 30.604 29.700 0.131 0.000 1.561 72 E HN 0.803 nan 8.360 nan 0.000 0.381 73 T N -1.588 112.963 114.554 -0.005 0.000 2.721 73 T HA -0.196 4.155 4.350 0.001 0.000 0.268 73 T C 1.776 176.416 174.700 -0.100 0.000 1.038 73 T CA 1.819 63.903 62.100 -0.026 0.000 1.145 73 T CB -0.075 68.879 68.868 0.145 0.000 0.858 73 T HN 0.117 nan 8.240 nan 0.000 0.459 74 S N 1.542 117.210 115.700 -0.053 0.000 2.402 74 S HA 0.240 4.711 4.470 0.001 0.000 0.229 74 S C 2.248 176.796 174.600 -0.087 0.000 1.021 74 S CA 0.747 58.917 58.200 -0.049 0.000 0.974 74 S CB -0.550 62.640 63.200 -0.016 0.000 0.800 74 S HN 0.797 nan 8.310 nan 0.000 0.484 75 A N 1.218 123.968 122.820 -0.117 0.000 2.278 75 A HA 0.330 4.650 4.320 0.001 0.000 0.212 75 A C 1.096 178.485 177.584 -0.326 0.000 1.213 75 A CA 0.718 52.659 52.037 -0.161 0.000 0.840 75 A CB -0.711 18.236 19.000 -0.088 0.000 0.866 75 A HN 0.893 nan 8.150 nan 0.000 0.489 76 S N -0.519 114.887 115.700 -0.489 0.000 3.317 76 S HA -0.169 4.302 4.470 0.001 0.000 0.358 76 S C 0.057 173.903 174.600 -1.256 0.000 0.945 76 S CA 1.067 58.664 58.200 -1.006 0.000 1.279 76 S CB -2.432 60.445 63.200 -0.538 0.000 0.905 76 S HN 0.727 nan 8.310 nan 0.000 0.507 77 T N 2.031 115.985 114.554 -0.999 0.000 2.863 77 T HA 0.808 5.159 4.350 0.001 0.000 0.285 77 T C 0.086 174.484 174.700 -0.503 0.000 1.009 77 T CA -0.023 61.670 62.100 -0.678 0.000 0.989 77 T CB 1.824 70.347 68.868 -0.574 0.000 1.004 77 T HN 1.087 nan 8.240 nan 0.000 0.455 78 A N 2.247 124.911 122.820 -0.260 0.000 2.337 78 A HA 0.899 5.220 4.320 0.001 0.000 0.331 78 A C -1.632 175.919 177.584 -0.056 0.000 1.137 78 A CA -0.632 51.427 52.037 0.037 0.000 0.807 78 A CB 0.819 19.975 19.000 0.259 0.000 1.250 78 A HN 0.797 nan 8.150 nan 0.000 0.468 79 Y N -0.679 119.843 120.300 0.370 0.000 2.634 79 Y HA 0.672 5.223 4.550 0.002 0.000 0.340 79 Y C -0.567 175.421 175.900 0.147 0.000 1.058 79 Y CA -0.865 57.416 58.100 0.302 0.000 1.081 79 Y CB 2.189 40.734 38.460 0.142 0.000 1.295 79 Y HN 0.667 nan 8.280 nan 0.000 0.487 80 L N 1.595 122.874 121.223 0.093 0.000 2.409 80 L HA 0.562 4.903 4.340 0.001 0.000 0.272 80 L C -1.220 175.609 176.870 -0.067 0.000 0.980 80 L CA -0.335 54.353 54.840 -0.254 0.000 0.826 80 L CB 1.967 43.411 42.059 -1.026 0.000 1.268 80 L HN 0.712 nan 8.230 nan 0.000 0.407 81 Q N 3.470 123.257 119.800 -0.022 0.000 2.301 81 Q HA 0.822 5.162 4.340 0.001 0.000 0.267 81 Q C -1.659 174.256 176.000 -0.142 0.000 1.035 81 Q CA -0.750 55.011 55.803 -0.071 0.000 0.856 81 Q CB 2.048 30.750 28.738 -0.060 0.000 1.337 81 Q HN 0.814 nan 8.270 nan 0.000 0.450 82 L N 0.901 122.084 121.223 -0.066 0.000 2.389 82 L HA 0.663 5.004 4.340 0.001 0.000 0.249 82 L C -1.366 175.504 176.870 -0.000 0.000 1.083 82 L CA -0.876 53.945 54.840 -0.032 0.000 0.876 82 L CB 2.429 44.484 42.059 -0.006 0.000 1.489 82 L HN 0.666 nan 8.230 nan 0.000 0.412 83 K N -1.506 118.921 120.400 0.044 0.000 2.579 83 K HA 0.424 4.745 4.320 0.001 0.000 0.284 83 K C -0.534 176.117 176.600 0.085 0.000 0.990 83 K CA -0.836 55.484 56.287 0.056 0.000 0.880 83 K CB 1.526 34.059 32.500 0.055 0.000 1.488 83 K HN 0.468 nan 8.250 nan 0.000 0.425 84 N N 1.038 119.783 118.700 0.076 0.000 2.073 84 N HA -0.309 4.432 4.740 0.001 0.000 0.199 84 N C 1.043 176.624 175.510 0.119 0.000 1.023 84 N CA 2.345 55.449 53.050 0.090 0.000 0.880 84 N CB -0.151 38.380 38.487 0.072 0.000 1.052 84 N HN 0.724 nan 8.380 nan 0.000 0.449 85 E N 0.773 121.045 120.200 0.120 0.000 2.418 85 E HA -0.146 4.205 4.350 0.001 0.000 0.197 85 E C 0.235 176.954 176.600 0.198 0.000 1.026 85 E CA 0.864 57.347 56.400 0.139 0.000 0.862 85 E CB -0.119 29.650 29.700 0.116 0.000 0.799 85 E HN 0.513 nan 8.360 nan 0.000 0.518 86 D N 1.921 122.458 120.400 0.228 0.000 2.378 86 D HA -0.039 4.602 4.640 0.001 0.000 0.227 86 D C 0.035 176.537 176.300 0.336 0.000 1.012 86 D CA 0.507 54.706 54.000 0.332 0.000 0.905 86 D CB -0.200 40.809 40.800 0.347 0.000 0.895 86 D HN 0.051 nan 8.370 nan 0.000 0.532 87 T N 1.672 116.369 114.554 0.238 0.000 2.792 87 T HA 0.339 4.690 4.350 0.001 0.000 0.286 87 T C 0.338 175.156 174.700 0.196 0.000 0.970 87 T CA 0.132 62.360 62.100 0.213 0.000 1.187 87 T CB 0.500 69.471 68.868 0.172 0.000 0.915 87 T HN 0.243 nan 8.240 nan 0.000 0.529 88 A N 3.362 126.306 122.820 0.207 0.000 2.481 88 A HA 0.577 4.898 4.320 0.001 0.000 0.295 88 A C -0.360 177.269 177.584 0.076 0.000 0.986 88 A CA -1.117 50.969 52.037 0.081 0.000 0.617 88 A CB 0.653 19.591 19.000 -0.103 0.000 1.364 88 A HN 0.545 nan 8.150 nan 0.000 0.452 89 T N 1.263 115.756 114.554 -0.102 0.000 2.799 89 T HA 0.614 4.965 4.350 0.001 0.000 0.286 89 T C -1.146 173.300 174.700 -0.423 0.000 0.973 89 T CA 0.344 62.322 62.100 -0.203 0.000 1.035 89 T CB 0.262 68.953 68.868 -0.295 0.000 0.932 89 T HN 0.363 nan 8.240 nan 0.000 0.469 90 Y N 1.891 122.054 120.300 -0.228 0.000 2.335 90 Y HA 0.555 5.106 4.550 0.001 0.000 0.338 90 Y C -0.328 175.468 175.900 -0.173 0.000 0.977 90 Y CA -1.229 56.824 58.100 -0.080 0.000 1.114 90 Y CB 0.964 39.465 38.460 0.068 0.000 1.182 90 Y HN 0.552 nan 8.280 nan 0.000 0.463 91 F N 2.327 122.433 119.950 0.261 0.000 2.450 91 F HA 0.554 5.082 4.527 0.001 0.000 0.332 91 F C 0.142 175.940 175.800 -0.003 0.000 1.093 91 F CA -1.227 56.879 58.000 0.176 0.000 1.003 91 F CB 1.015 40.169 39.000 0.257 0.000 1.151 91 F HN 0.488 nan 8.300 nan 0.000 0.474 92 c N 1.804 120.345 118.600 -0.099 0.000 2.355 92 c HA 0.977 5.548 4.570 0.001 0.000 0.332 92 c C -0.339 173.435 174.090 -0.527 0.000 1.255 92 c CA -0.509 55.420 56.329 -0.667 0.000 1.792 92 c CB -0.068 41.884 42.510 -0.931 0.000 2.300 92 c HN 1.101 nan 8.230 nan 0.000 0.515 93 A N 4.673 127.057 122.820 -0.727 0.000 2.488 93 A HA 0.731 5.052 4.320 0.001 0.000 0.295 93 A C -0.581 176.665 177.584 -0.564 0.000 1.045 93 A CA -0.543 50.976 52.037 -0.863 0.000 0.703 93 A CB 1.000 19.015 19.000 -1.643 0.000 1.271 93 A HN 1.054 nan 8.150 nan 0.000 0.400 94 R N 2.082 122.321 120.500 -0.435 0.000 2.347 94 R HA 0.411 4.751 4.340 0.001 0.000 0.304 94 R C -1.578 174.668 176.300 -0.089 0.000 1.072 94 R CA -0.063 55.878 56.100 -0.266 0.000 0.980 94 R CB 0.311 30.343 30.300 -0.447 0.000 0.986 94 R HN 0.570 nan 8.270 nan 0.000 0.448 95 F N 4.881 124.746 119.950 -0.142 0.000 2.450 95 F HA 0.412 4.940 4.527 0.001 0.000 0.332 95 F C -0.578 175.214 175.800 -0.013 0.000 1.093 95 F CA -0.888 57.021 58.000 -0.150 0.000 1.003 95 F CB 1.062 39.924 39.000 -0.230 0.000 1.151 95 F HN 0.316 nan 8.300 nan 0.000 0.474 96 L N 5.647 126.629 121.223 -0.401 0.000 2.334 96 L HA 0.225 4.566 4.340 0.001 0.000 0.270 96 L C 0.917 177.492 176.870 -0.491 0.000 1.018 96 L CA -1.002 53.685 54.840 -0.255 0.000 0.811 96 L CB 1.936 43.805 42.059 -0.317 0.000 1.271 96 L HN 0.568 nan 8.230 nan 0.000 0.443 97 L N 1.101 122.184 121.223 -0.234 0.000 2.021 97 L HA -0.204 4.136 4.340 0.001 0.000 0.215 97 L C 2.135 178.836 176.870 -0.281 0.000 1.074 97 L CA 1.871 56.579 54.840 -0.220 0.000 0.760 97 L CB -1.110 40.880 42.059 -0.115 0.000 0.889 97 L HN 0.710 nan 8.230 nan 0.000 0.433 98 R N 0.493 120.829 120.500 -0.274 0.000 2.369 98 R HA -0.052 4.289 4.340 0.001 0.000 0.200 98 R C -0.131 175.960 176.300 -0.348 0.000 1.046 98 R CA 0.010 55.957 56.100 -0.255 0.000 1.057 98 R CB -0.007 30.180 30.300 -0.188 0.000 0.888 98 R HN 0.434 nan 8.270 nan 0.000 0.474 99 Q N -0.922 118.531 119.800 -0.579 0.000 2.387 99 Q HA -0.133 4.207 4.340 0.001 0.000 0.287 99 Q C -1.481 174.128 176.000 -0.652 0.000 1.367 99 Q CA 0.861 56.260 55.803 -0.674 0.000 0.690 99 Q CB -2.291 26.273 28.738 -0.290 0.000 1.090 99 Q HN 0.196 nan 8.270 nan 0.000 0.376 100 F N 0.637 120.511 119.950 -0.127 0.000 2.449 100 F HA 0.339 4.867 4.527 0.001 0.000 0.342 100 F C 1.446 177.155 175.800 -0.151 0.000 1.127 100 F CA -0.952 56.905 58.000 -0.239 0.000 0.975 100 F CB 0.952 39.630 39.000 -0.536 0.000 1.146 100 F HN -0.033 nan 8.300 nan 0.000 0.444 101 D N 0.969 121.323 120.400 -0.078 0.000 2.201 101 D HA 0.010 4.650 4.640 0.001 0.000 0.209 101 D C 0.007 176.279 176.300 -0.046 0.000 0.961 101 D CA 0.878 54.825 54.000 -0.088 0.000 0.861 101 D CB 0.152 40.843 40.800 -0.182 0.000 0.997 101 D HN 0.189 nan 8.370 nan 0.000 0.486 102 V N 0.788 120.601 119.914 -0.169 0.000 2.482 102 V HA 0.329 4.450 4.120 0.001 0.000 0.295 102 V C -1.339 174.643 176.094 -0.187 0.000 1.026 102 V CA -0.975 61.264 62.300 -0.101 0.000 0.856 102 V CB 1.469 33.189 31.823 -0.172 0.000 1.001 102 V HN 0.074 nan 8.190 nan 0.000 0.424 103 W N 2.315 123.551 121.300 -0.106 0.000 2.551 103 W HA 0.736 5.397 4.660 0.001 0.000 0.330 103 W C 0.865 177.364 176.519 -0.033 0.000 1.063 103 W CA -0.400 56.882 57.345 -0.106 0.000 1.222 103 W CB 1.349 30.722 29.460 -0.146 0.000 1.349 103 W HN 0.750 nan 8.180 nan 0.000 0.536 104 G N 0.514 109.446 108.800 0.221 0.000 2.634 104 G HA2 0.394 4.355 3.960 0.001 0.000 0.255 104 G HA3 0.394 4.355 3.960 0.001 0.000 0.255 104 G C 0.737 175.816 174.900 0.298 0.000 1.205 104 G CA -0.098 45.111 45.100 0.182 0.000 0.884 104 G HN 0.739 nan 8.290 nan 0.000 0.549 105 A N -0.592 122.352 122.820 0.206 0.000 2.168 105 A HA 0.491 4.812 4.320 0.001 0.000 0.215 105 A C 1.551 179.237 177.584 0.171 0.000 1.152 105 A CA 1.490 53.655 52.037 0.212 0.000 0.716 105 A CB -0.895 18.169 19.000 0.108 0.000 0.794 105 A HN 2.596 nan 8.150 nan 0.000 0.465 106 G N -1.912 106.928 108.800 0.066 0.000 2.785 106 G HA2 0.032 3.993 3.960 0.001 0.000 0.686 106 G HA3 0.032 3.993 3.960 0.001 0.000 0.686 106 G C -0.424 174.406 174.900 -0.117 0.000 1.155 106 G CA -0.363 44.568 45.100 -0.281 0.000 0.760 106 G HN 0.638 nan 8.290 nan 0.000 0.624 107 T N 2.172 116.701 114.554 -0.041 0.000 2.767 107 T HA 0.610 4.961 4.350 0.001 0.000 0.284 107 T C 0.479 175.205 174.700 0.045 0.000 0.973 107 T CA -0.083 62.030 62.100 0.021 0.000 0.996 107 T CB 1.504 70.420 68.868 0.081 0.000 0.927 107 T HN 0.700 nan 8.240 nan 0.000 0.456 108 T N 3.728 118.297 114.554 0.024 0.000 2.747 108 T HA 0.306 4.657 4.350 0.001 0.000 0.301 108 T C 0.462 175.209 174.700 0.079 0.000 0.952 108 T CA -0.510 61.619 62.100 0.049 0.000 0.983 108 T CB 0.119 68.992 68.868 0.008 0.000 0.930 108 T HN 0.402 nan 8.240 nan 0.000 0.494 109 V N 4.906 124.914 119.914 0.155 0.000 2.415 109 V HA 0.220 4.341 4.120 0.001 0.000 0.267 109 V C 0.755 176.937 176.094 0.147 0.000 1.042 109 V CA -0.499 61.883 62.300 0.138 0.000 1.000 109 V CB 0.008 31.905 31.823 0.124 0.000 1.015 109 V HN 0.827 nan 8.190 nan 0.000 0.478 110 T N 4.899 119.519 114.554 0.109 0.000 2.801 110 T HA 0.351 4.702 4.350 0.001 0.000 0.306 110 T C 0.085 174.881 174.700 0.159 0.000 1.020 110 T CA -0.384 61.799 62.100 0.138 0.000 0.948 110 T CB 1.017 69.943 68.868 0.096 0.000 0.962 110 T HN 0.477 nan 8.240 nan 0.000 0.465 111 V N 2.944 122.958 119.914 0.167 0.000 2.313 111 V HA 0.626 4.746 4.120 0.001 0.000 0.252 111 V C 0.479 176.666 176.094 0.154 0.000 1.112 111 V CA -0.411 61.977 62.300 0.147 0.000 0.984 111 V CB -0.361 31.530 31.823 0.113 0.000 1.157 111 V HN 0.868 nan 8.190 nan 0.000 0.493 112 S N 2.706 118.506 115.700 0.166 0.000 2.587 112 S HA 0.457 4.927 4.470 0.001 0.000 0.269 112 S C 0.510 175.163 174.600 0.088 0.000 1.154 112 S CA 0.070 58.351 58.200 0.135 0.000 0.824 112 S CB 2.213 65.543 63.200 0.216 0.000 1.118 112 S HN 0.413 nan 8.310 nan 0.000 0.462 113 S N 0.952 116.646 115.700 -0.011 0.000 2.486 113 S HA 0.423 4.894 4.470 0.001 0.000 0.220 113 S C 0.983 175.520 174.600 -0.104 0.000 1.011 113 S CA 0.416 58.597 58.200 -0.033 0.000 0.921 113 S CB -0.215 62.958 63.200 -0.045 0.000 0.785 113 S HN 1.031 nan 8.310 nan 0.000 0.517 114 A N 2.083 124.713 122.820 -0.317 0.000 2.536 114 A HA 0.240 4.560 4.320 0.001 0.000 0.234 114 A C 0.263 177.654 177.584 -0.322 0.000 1.076 114 A CA 0.251 51.934 52.037 -0.591 0.000 0.769 114 A CB 0.035 18.260 19.000 -1.291 0.000 1.020 114 A HN 0.403 nan 8.150 nan 0.000 0.508 115 K N 0.865 121.168 120.400 -0.161 0.000 2.159 115 K HA 0.394 4.715 4.320 0.001 0.000 0.266 115 K C -0.419 176.386 176.600 0.342 0.000 0.975 115 K CA -0.324 56.028 56.287 0.108 0.000 0.865 115 K CB 0.836 33.360 32.500 0.041 0.000 1.087 115 K HN 0.633 nan 8.250 nan 0.000 0.446 116 T N 3.257 118.045 114.554 0.390 0.000 2.866 116 T HA 0.064 4.415 4.350 0.001 0.000 0.293 116 T C -0.490 174.386 174.700 0.294 0.000 1.005 116 T CA 0.259 62.583 62.100 0.373 0.000 1.162 116 T CB 0.345 69.353 68.868 0.233 0.000 0.968 116 T HN 0.642 nan 8.240 nan 0.000 0.530 117 T N 5.437 120.194 114.554 0.338 0.000 2.923 117 T HA 0.538 4.889 4.350 0.001 0.000 0.311 117 T C -2.790 172.039 174.700 0.216 0.000 1.183 117 T CA -1.263 60.981 62.100 0.240 0.000 1.020 117 T CB 2.270 71.255 68.868 0.195 0.000 1.165 117 T HN 0.237 nan 8.240 nan 0.000 0.482 118 P HA 0.449 nan 4.420 nan 0.000 0.282 118 P C -2.447 174.860 177.300 0.012 0.000 1.259 118 P CA -1.870 61.276 63.100 0.077 0.000 0.826 118 P CB -0.052 31.700 31.700 0.087 0.000 1.064 119 P HA 0.088 nan 4.420 nan 0.000 0.291 119 P C -0.467 176.763 177.300 -0.116 0.000 1.287 119 P CA 0.208 63.251 63.100 -0.095 0.000 0.767 119 P CB 0.341 31.893 31.700 -0.246 0.000 1.290 120 S N -2.016 113.534 115.700 -0.249 0.000 2.541 120 S HA 0.479 4.950 4.470 0.001 0.000 0.271 120 S C -0.938 173.247 174.600 -0.691 0.000 1.133 120 S CA -0.568 57.382 58.200 -0.417 0.000 0.876 120 S CB 1.311 64.184 63.200 -0.544 0.000 1.105 120 S HN 0.181 nan 8.310 nan 0.000 0.470 121 V N 2.876 122.415 119.914 -0.624 0.000 2.628 121 V HA 0.657 4.778 4.120 0.001 0.000 0.306 121 V C -1.640 174.279 176.094 -0.291 0.000 1.045 121 V CA -0.630 61.388 62.300 -0.470 0.000 0.905 121 V CB 1.354 33.057 31.823 -0.199 0.000 0.997 121 V HN 0.841 nan 8.190 nan 0.000 0.436 122 Y N 3.277 123.596 120.300 0.031 0.000 2.477 122 Y HA 0.659 5.209 4.550 0.001 0.000 0.347 122 Y C -2.533 173.398 175.900 0.052 0.000 0.981 122 Y CA -2.895 55.229 58.100 0.039 0.000 1.033 122 Y CB 2.152 40.637 38.460 0.041 0.000 1.245 122 Y HN 0.432 nan 8.280 nan 0.000 0.455 123 P HA 0.459 nan 4.420 nan 0.000 0.278 123 P C -1.101 176.293 177.300 0.157 0.000 1.266 123 P CA -0.534 62.669 63.100 0.172 0.000 0.807 123 P CB 1.424 33.221 31.700 0.163 0.000 1.094 124 L N 0.273 121.582 121.223 0.145 0.000 2.406 124 L HA 0.715 5.056 4.340 0.001 0.000 0.270 124 L C -0.372 176.538 176.870 0.066 0.000 0.982 124 L CA -0.639 54.264 54.840 0.105 0.000 0.843 124 L CB 1.571 43.693 42.059 0.105 0.000 1.225 124 L HN 0.400 nan 8.230 nan 0.000 0.412 125 A N 4.226 127.094 122.820 0.079 0.000 2.401 125 A HA 0.933 5.254 4.320 0.001 0.000 0.310 125 A C -2.593 175.035 177.584 0.074 0.000 1.075 125 A CA -1.483 50.596 52.037 0.071 0.000 0.746 125 A CB 1.145 20.238 19.000 0.155 0.000 1.277 125 A HN 0.460 nan 8.150 nan 0.000 0.425 126 P HA 0.092 nan 4.420 nan 0.000 0.258 126 P C 0.969 178.354 177.300 0.141 0.000 1.172 126 P CA 0.727 63.876 63.100 0.081 0.000 0.762 126 P CB 0.443 32.187 31.700 0.073 0.000 0.764 127 G N 1.984 110.839 108.800 0.092 0.000 2.494 127 G HA2 -0.067 3.894 3.960 0.001 0.000 0.216 127 G HA3 -0.067 3.894 3.960 0.001 0.000 0.216 127 G C 0.426 175.372 174.900 0.077 0.000 1.140 127 G CA 0.346 45.496 45.100 0.082 0.000 0.801 127 G HN 0.559 nan 8.290 nan 0.000 0.536 128 S N -1.326 114.420 115.700 0.076 0.000 3.748 128 S HA -0.213 4.258 4.470 0.001 0.000 0.329 128 S C 1.348 175.974 174.600 0.043 0.000 1.104 128 S CA 0.759 58.997 58.200 0.063 0.000 0.954 128 S CB -1.940 61.302 63.200 0.070 0.000 0.910 128 S HN 1.181 nan 8.310 nan 0.000 0.494 129 A N 0.316 123.159 122.820 0.039 0.000 1.924 129 A HA 0.706 5.027 4.320 0.001 0.000 0.211 129 A C 2.021 179.620 177.584 0.024 0.000 1.198 129 A CA 1.120 53.174 52.037 0.028 0.000 0.657 129 A CB -0.442 18.573 19.000 0.024 0.000 0.852 129 A HN 1.449 nan 8.150 nan 0.000 0.454 130 A N -1.747 121.088 122.820 0.024 0.000 2.226 130 A HA 0.372 4.693 4.320 0.001 0.000 0.207 130 A C 0.761 178.358 177.584 0.021 0.000 1.293 130 A CA 0.664 52.713 52.037 0.020 0.000 0.968 130 A CB 0.184 19.193 19.000 0.016 0.000 1.044 130 A HN 0.533 nan 8.150 nan 0.000 0.493 131 Q N -0.668 119.147 119.800 0.025 0.000 2.495 131 Q HA 0.554 4.894 4.340 0.001 0.000 0.287 131 Q C -1.806 174.214 176.000 0.032 0.000 1.078 131 Q CA -0.367 55.451 55.803 0.024 0.000 0.793 131 Q CB 1.053 29.803 28.738 0.019 0.000 1.459 131 Q HN -0.076 nan 8.270 nan 0.000 0.422 132 T N 2.495 117.068 114.554 0.030 0.000 2.847 132 T HA 0.497 4.848 4.350 0.001 0.000 0.291 132 T C -0.696 174.022 174.700 0.029 0.000 0.998 132 T CA -0.547 61.575 62.100 0.036 0.000 0.967 132 T CB 0.618 69.507 68.868 0.036 0.000 0.954 132 T HN 0.439 nan 8.240 nan 0.000 0.441 133 N N 0.599 119.317 118.700 0.030 0.000 2.525 133 N HA 0.280 5.021 4.740 0.001 0.000 0.288 133 N C 1.452 176.977 175.510 0.026 0.000 1.242 133 N CA -0.461 52.602 53.050 0.022 0.000 0.905 133 N CB 1.907 40.402 38.487 0.014 0.000 1.258 133 N HN 0.514 nan 8.380 nan 0.000 0.551 134 S N 0.350 116.062 115.700 0.020 0.000 2.370 134 S HA -0.042 4.429 4.470 0.001 0.000 0.226 134 S C 0.743 175.358 174.600 0.025 0.000 1.033 134 S CA 1.237 59.450 58.200 0.021 0.000 1.011 134 S CB 0.067 63.275 63.200 0.014 0.000 0.852 134 S HN 0.484 nan 8.310 nan 0.000 0.457 135 M N 1.033 120.641 119.600 0.014 0.000 2.508 135 M HA 0.604 5.085 4.480 0.001 0.000 0.327 135 M C -1.137 175.158 176.300 -0.009 0.000 1.160 135 M CA -0.572 54.728 55.300 0.000 0.000 0.980 135 M CB 2.217 34.809 32.600 -0.014 0.000 1.693 135 M HN 0.038 nan 8.290 nan 0.000 0.452 136 V N 1.535 121.429 119.914 -0.033 0.000 2.735 136 V HA 0.575 4.696 4.120 0.001 0.000 0.310 136 V C -0.757 175.237 176.094 -0.167 0.000 1.061 136 V CA -0.225 62.030 62.300 -0.075 0.000 0.913 136 V CB 2.510 34.304 31.823 -0.047 0.000 1.005 136 V HN 0.900 nan 8.190 nan 0.000 0.428 137 T N 7.727 122.174 114.554 -0.179 0.000 3.042 137 T HA 0.512 4.862 4.350 0.001 0.000 0.356 137 T C -0.405 174.129 174.700 -0.277 0.000 1.233 137 T CA -0.191 61.790 62.100 -0.198 0.000 1.038 137 T CB 0.262 69.071 68.868 -0.098 0.000 1.089 137 T HN 0.330 nan 8.240 nan 0.000 0.531 138 L N 2.217 123.178 121.223 -0.436 0.000 2.439 138 L HA 0.791 5.132 4.340 0.001 0.000 0.261 138 L C 0.980 177.694 176.870 -0.259 0.000 1.153 138 L CA 0.166 54.748 54.840 -0.430 0.000 0.808 138 L CB 0.733 42.422 42.059 -0.617 0.000 1.126 138 L HN 0.689 nan 8.230 nan 0.000 0.460 139 G N -0.474 108.304 108.800 -0.037 0.000 2.672 139 G HA2 0.638 4.599 3.960 0.001 0.000 0.292 139 G HA3 0.638 4.599 3.960 0.001 0.000 0.292 139 G C -1.936 173.165 174.900 0.335 0.000 1.375 139 G CA -0.361 44.841 45.100 0.170 0.000 0.890 139 G HN 0.661 nan 8.290 nan 0.000 0.476 140 c N -0.273 118.543 118.600 0.361 0.000 2.898 140 c HA 0.815 5.386 4.570 0.001 0.000 0.304 140 c C -0.800 173.391 174.090 0.168 0.000 1.237 140 c CA -0.645 55.809 56.329 0.207 0.000 1.529 140 c CB 1.216 43.754 42.510 0.046 0.000 2.021 140 c HN 0.885 nan 8.230 nan 0.000 0.474 141 L N 2.461 123.762 121.223 0.130 0.000 2.410 141 L HA 0.887 5.228 4.340 0.001 0.000 0.270 141 L C -1.259 175.637 176.870 0.043 0.000 0.983 141 L CA -0.123 54.789 54.840 0.120 0.000 0.822 141 L CB 1.801 43.958 42.059 0.164 0.000 1.285 141 L HN 0.474 nan 8.230 nan 0.000 0.409 142 V N 4.940 124.875 119.914 0.035 0.000 2.325 142 V HA 0.534 4.655 4.120 0.001 0.000 0.280 142 V C -0.112 176.014 176.094 0.054 0.000 1.016 142 V CA -0.552 61.730 62.300 -0.030 0.000 0.818 142 V CB 1.055 32.846 31.823 -0.055 0.000 1.019 142 V HN 0.805 nan 8.190 nan 0.000 0.434 143 K N 2.622 123.002 120.400 -0.035 0.000 2.267 143 K HA 0.694 5.015 4.320 0.001 0.000 0.246 143 K C 0.621 177.273 176.600 0.086 0.000 0.954 143 K CA -0.151 56.174 56.287 0.063 0.000 0.824 143 K CB 1.846 34.419 32.500 0.121 0.000 1.167 143 K HN 0.934 nan 8.250 nan 0.000 0.431 144 G N 3.197 112.055 108.800 0.096 0.000 2.220 144 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 144 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 144 G C -0.962 174.004 174.900 0.110 0.000 0.791 144 G CA 1.224 46.364 45.100 0.066 0.000 1.197 144 G HN 0.609 nan 8.290 nan 0.000 0.336 145 Y N -0.091 120.231 120.300 0.037 0.000 2.597 145 Y HA 0.840 5.391 4.550 0.002 0.000 0.340 145 Y C -1.018 175.020 175.900 0.229 0.000 1.097 145 Y CA -2.864 55.243 58.100 0.012 0.000 1.037 145 Y CB 1.290 39.606 38.460 -0.239 0.000 1.305 145 Y HN 0.675 nan 8.280 nan 0.000 0.463 146 F N 4.096 124.130 119.950 0.140 0.000 2.631 146 F HA 0.839 5.367 4.527 0.002 0.000 0.308 146 F C -2.994 173.051 175.800 0.408 0.000 1.097 146 F CA -2.221 55.932 58.000 0.255 0.000 0.952 146 F CB 2.702 41.780 39.000 0.130 0.000 1.307 146 F HN 0.449 nan 8.300 nan 0.000 0.450 147 P HA 0.212 nan 4.420 nan 0.000 0.310 147 P C -0.766 176.397 177.300 -0.228 0.000 1.309 147 P CA -0.233 62.108 63.100 -1.265 0.000 0.769 147 P CB 0.979 31.989 31.700 -1.150 0.000 1.327 148 E N 0.215 120.191 120.200 -0.373 0.000 2.521 148 E HA -0.005 4.346 4.350 0.001 0.000 0.265 148 E C -1.638 174.925 176.600 -0.062 0.000 1.291 148 E CA -0.296 55.966 56.400 -0.231 0.000 1.092 148 E CB -1.047 28.486 29.700 -0.278 0.000 0.992 148 E HN 0.458 nan 8.360 nan 0.000 0.492 149 P HA 0.084 nan 4.420 nan 0.000 0.277 149 P C -0.673 176.624 177.300 -0.005 0.000 1.240 149 P CA -0.271 62.810 63.100 -0.031 0.000 0.798 149 P CB 0.952 32.620 31.700 -0.053 0.000 0.979 150 V N -0.394 119.451 119.914 -0.115 0.000 2.409 150 V HA 0.611 4.732 4.120 0.001 0.000 0.291 150 V C 0.041 176.058 176.094 -0.129 0.000 1.020 150 V CA -0.519 61.661 62.300 -0.201 0.000 0.848 150 V CB 0.692 32.220 31.823 -0.492 0.000 0.990 150 V HN 0.724 nan 8.190 nan 0.000 0.430 151 T N 2.452 116.939 114.554 -0.111 0.000 2.882 151 T HA 0.755 5.106 4.350 0.001 0.000 0.287 151 T C -0.257 174.372 174.700 -0.119 0.000 0.992 151 T CA -0.620 61.424 62.100 -0.093 0.000 1.076 151 T CB 1.491 70.314 68.868 -0.075 0.000 0.961 151 T HN 0.904 nan 8.240 nan 0.000 0.490 152 V N 3.363 123.211 119.914 -0.110 0.000 2.531 152 V HA 0.712 4.833 4.120 0.001 0.000 0.301 152 V C 0.325 176.322 176.094 -0.162 0.000 1.034 152 V CA -0.793 61.412 62.300 -0.159 0.000 0.865 152 V CB 1.704 33.436 31.823 -0.152 0.000 0.995 152 V HN 1.304 nan 8.190 nan 0.000 0.424 153 T N 0.024 114.431 114.554 -0.245 0.000 2.906 153 T HA 0.715 5.066 4.350 0.001 0.000 0.295 153 T C -1.376 173.105 174.700 -0.364 0.000 1.075 153 T CA -0.723 61.257 62.100 -0.200 0.000 1.005 153 T CB 1.815 70.628 68.868 -0.091 0.000 1.136 153 T HN 0.460 nan 8.240 nan 0.000 0.498 154 W N 1.038 122.323 121.300 -0.024 0.000 2.532 154 W HA 0.528 5.188 4.660 0.000 0.000 0.321 154 W C 0.005 176.517 176.519 -0.011 0.000 1.037 154 W CA -0.422 56.911 57.345 -0.019 0.000 1.220 154 W CB 0.941 30.381 29.460 -0.032 0.000 1.361 154 W HN 0.746 nan 8.180 nan 0.000 0.468 155 N N 2.384 121.215 118.700 0.220 0.000 2.678 155 N HA -0.251 4.490 4.740 0.001 0.000 0.268 155 N C 0.418 175.971 175.510 0.072 0.000 1.010 155 N CA 1.705 54.833 53.050 0.130 0.000 0.784 155 N CB -1.295 37.277 38.487 0.141 0.000 0.905 155 N HN 0.567 nan 8.380 nan 0.000 0.552 156 S N -2.616 113.102 115.700 0.029 0.000 3.270 156 S HA -0.228 4.243 4.470 0.001 0.000 0.293 156 S C 1.407 176.014 174.600 0.011 0.000 1.278 156 S CA 2.052 60.255 58.200 0.006 0.000 1.038 156 S CB -1.299 61.907 63.200 0.010 0.000 1.218 156 S HN 1.507 nan 8.310 nan 0.000 0.659 157 G N -0.434 108.385 108.800 0.032 0.000 2.339 157 G HA2 -0.313 3.648 3.960 0.001 0.000 0.209 157 G HA3 -0.313 3.648 3.960 0.001 0.000 0.209 157 G C 1.062 175.989 174.900 0.044 0.000 1.015 157 G CA 1.089 46.209 45.100 0.034 0.000 0.635 157 G HN 1.553 nan 8.290 nan 0.000 0.499 158 S N 0.739 116.469 115.700 0.049 0.000 2.359 158 S HA 0.023 4.494 4.470 0.001 0.000 0.223 158 S C 1.415 176.045 174.600 0.050 0.000 1.039 158 S CA 1.430 59.657 58.200 0.046 0.000 1.042 158 S CB -0.458 62.771 63.200 0.048 0.000 0.915 158 S HN 0.887 nan 8.310 nan 0.000 0.439 159 L N 1.922 123.195 121.223 0.082 0.000 2.385 159 L HA 0.288 4.629 4.340 0.001 0.000 0.281 159 L C 0.859 177.777 176.870 0.080 0.000 1.106 159 L CA -0.443 54.438 54.840 0.069 0.000 0.856 159 L CB 0.917 43.030 42.059 0.089 0.000 1.186 159 L HN 0.286 nan 8.230 nan 0.000 0.453 160 S N 0.087 115.796 115.700 0.015 0.000 3.526 160 S HA -0.046 4.425 4.470 0.001 0.000 0.222 160 S C 1.631 176.195 174.600 -0.060 0.000 1.001 160 S CA 0.121 58.319 58.200 -0.003 0.000 0.831 160 S CB 0.544 63.740 63.200 -0.006 0.000 0.941 160 S HN 0.616 nan 8.310 nan 0.000 0.585 161 S N 0.648 116.307 115.700 -0.069 0.000 2.465 161 S HA 0.024 4.495 4.470 0.001 0.000 0.241 161 S C 0.987 175.507 174.600 -0.134 0.000 1.000 161 S CA 1.226 59.374 58.200 -0.087 0.000 0.964 161 S CB -0.190 62.972 63.200 -0.062 0.000 0.763 161 S HN 0.569 nan 8.310 nan 0.000 0.512 162 G N 0.621 109.311 108.800 -0.183 0.000 4.885 162 G HA2 0.484 4.445 3.960 0.001 0.000 0.263 162 G HA3 0.484 4.445 3.960 0.001 0.000 0.263 162 G C -0.427 174.237 174.900 -0.394 0.000 1.168 162 G CA -0.311 44.633 45.100 -0.261 0.000 0.906 162 G HN 0.232 nan 8.290 nan 0.000 0.575 163 V N 0.472 120.149 119.914 -0.395 0.000 3.262 163 V HA 0.634 4.755 4.120 0.001 0.000 0.313 163 V C -0.111 175.639 176.094 -0.573 0.000 1.070 163 V CA -0.640 61.448 62.300 -0.354 0.000 1.049 163 V CB 1.531 33.271 31.823 -0.139 0.000 1.157 163 V HN 0.524 nan 8.190 nan 0.000 0.454 164 H N -0.152 118.845 119.070 -0.121 0.000 3.402 164 H HA 0.178 4.735 4.556 0.002 0.000 0.377 164 H C -1.017 174.093 175.328 -0.363 0.000 1.563 164 H CA -0.459 55.403 56.048 -0.310 0.000 1.661 164 H CB 0.787 30.311 29.762 -0.395 0.000 2.223 164 H HN 0.585 nan 8.280 nan 0.000 0.569 165 T N 2.997 117.445 114.554 -0.175 0.000 2.875 165 T HA 0.506 4.857 4.350 0.001 0.000 0.284 165 T C 0.176 174.749 174.700 -0.213 0.000 0.995 165 T CA -0.225 61.834 62.100 -0.068 0.000 1.060 165 T CB 0.897 69.774 68.868 0.016 0.000 0.967 165 T HN 0.157 nan 8.240 nan 0.000 0.476 166 F N 2.212 122.221 119.950 0.098 0.000 2.508 166 F HA 0.451 4.979 4.527 0.002 0.000 0.325 166 F C -2.025 173.820 175.800 0.075 0.000 1.090 166 F CA -2.600 55.450 58.000 0.084 0.000 0.945 166 F CB 1.268 40.318 39.000 0.082 0.000 1.156 166 F HN 0.331 nan 8.300 nan 0.000 0.463 167 P HA 0.131 nan 4.420 nan 0.000 0.265 167 P C -0.653 176.758 177.300 0.185 0.000 1.193 167 P CA -0.176 63.026 63.100 0.170 0.000 0.765 167 P CB 0.427 32.211 31.700 0.139 0.000 0.823 168 A N 2.933 125.847 122.820 0.156 0.000 2.492 168 A HA 0.286 4.607 4.320 0.001 0.000 0.236 168 A C -0.194 177.529 177.584 0.231 0.000 1.078 168 A CA 0.173 52.329 52.037 0.197 0.000 0.773 168 A CB 0.034 19.093 19.000 0.097 0.000 1.023 168 A HN 0.385 nan 8.150 nan 0.000 0.504 169 V N 3.037 123.102 119.914 0.251 0.000 2.462 169 V HA 0.253 4.374 4.120 0.001 0.000 0.288 169 V C -0.229 175.936 176.094 0.118 0.000 1.020 169 V CA -0.599 61.814 62.300 0.188 0.000 0.857 169 V CB 0.966 32.852 31.823 0.104 0.000 1.013 169 V HN 0.891 nan 8.190 nan 0.000 0.431 170 L N 3.902 125.167 121.223 0.070 0.000 2.476 170 L HA 0.535 4.876 4.340 0.001 0.000 0.264 170 L C -0.075 176.685 176.870 -0.184 0.000 1.224 170 L CA 0.832 55.479 54.840 -0.322 0.000 0.821 170 L CB 0.693 42.547 42.059 -0.342 0.000 1.101 170 L HN 0.921 nan 8.230 nan 0.000 0.488 171 Q N 1.958 121.615 119.800 -0.238 0.000 3.067 171 Q HA 0.230 4.571 4.340 0.001 0.000 0.196 171 Q C -0.596 175.312 176.000 -0.154 0.000 0.878 171 Q CA 0.387 56.104 55.803 -0.142 0.000 1.278 171 Q CB 0.194 28.881 28.738 -0.085 0.000 1.633 171 Q HN 0.809 nan 8.270 nan 0.000 0.621 172 S N 3.588 119.204 115.700 -0.140 0.000 3.748 172 S HA -0.143 4.328 4.470 0.001 0.000 0.329 172 S C -0.373 174.123 174.600 -0.173 0.000 1.104 172 S CA 1.172 59.296 58.200 -0.127 0.000 0.954 172 S CB -1.161 61.988 63.200 -0.085 0.000 0.910 172 S HN 0.982 nan 8.310 nan 0.000 0.494 173 D N -0.676 119.582 120.400 -0.237 0.000 2.708 173 D HA -0.197 4.444 4.640 0.001 0.000 0.236 173 D C -0.366 175.730 176.300 -0.341 0.000 1.146 173 D CA 1.083 54.877 54.000 -0.344 0.000 0.662 173 D CB -0.602 40.007 40.800 -0.319 0.000 1.059 173 D HN 0.361 nan 8.370 nan 0.000 0.428 174 L N -0.359 120.659 121.223 -0.341 0.000 2.622 174 L HA 0.468 4.808 4.340 0.001 0.000 0.258 174 L C -0.596 176.020 176.870 -0.423 0.000 0.996 174 L CA -0.731 53.957 54.840 -0.254 0.000 0.858 174 L CB 1.659 43.639 42.059 -0.132 0.000 1.449 174 L HN -0.049 nan 8.230 nan 0.000 0.411 175 Y N -0.543 119.517 120.300 -0.401 0.000 2.570 175 Y HA 0.726 5.277 4.550 0.002 0.000 0.345 175 Y C 0.065 175.786 175.900 -0.298 0.000 1.014 175 Y CA -0.607 57.215 58.100 -0.463 0.000 1.063 175 Y CB 2.586 40.552 38.460 -0.823 0.000 1.272 175 Y HN 0.427 nan 8.280 nan 0.000 0.477 176 T N 4.982 119.606 114.554 0.117 0.000 2.937 176 T HA 0.473 4.824 4.350 0.001 0.000 0.297 176 T C -0.852 173.973 174.700 0.209 0.000 0.991 176 T CA -0.784 61.410 62.100 0.158 0.000 0.990 176 T CB 0.788 69.713 68.868 0.094 0.000 0.991 176 T HN 0.472 nan 8.240 nan 0.000 0.440 177 L N 0.829 122.200 121.223 0.246 0.000 2.491 177 L HA 1.047 5.388 4.340 0.001 0.000 0.264 177 L C -0.061 176.919 176.870 0.184 0.000 1.053 177 L CA -0.969 53.998 54.840 0.212 0.000 0.858 177 L CB 0.463 42.652 42.059 0.216 0.000 1.519 177 L HN 0.827 nan 8.230 nan 0.000 0.508 178 S N -1.332 114.513 115.700 0.242 0.000 2.611 178 S HA 0.595 5.066 4.470 0.001 0.000 0.270 178 S C -0.888 173.937 174.600 0.375 0.000 1.131 178 S CA -0.566 57.780 58.200 0.243 0.000 0.826 178 S CB 1.138 64.448 63.200 0.184 0.000 1.095 178 S HN 1.002 nan 8.310 nan 0.000 0.461 179 S N -0.020 115.886 115.700 0.343 0.000 2.634 179 S HA 0.889 5.360 4.470 0.001 0.000 0.296 179 S C -1.258 173.607 174.600 0.441 0.000 1.104 179 S CA -0.273 58.182 58.200 0.425 0.000 0.920 179 S CB 1.797 65.262 63.200 0.442 0.000 1.111 179 S HN 1.348 nan 8.310 nan 0.000 0.493 180 S N 1.410 117.307 115.700 0.330 0.000 2.571 180 S HA 0.764 5.234 4.470 0.001 0.000 0.284 180 S C -1.637 172.848 174.600 -0.193 0.000 1.128 180 S CA -0.489 57.789 58.200 0.130 0.000 0.970 180 S CB 1.402 64.766 63.200 0.274 0.000 1.039 180 S HN 0.699 nan 8.310 nan 0.000 0.485 181 V N 3.924 123.569 119.914 -0.449 0.000 2.841 181 V HA 0.776 4.897 4.120 0.001 0.000 0.310 181 V C -1.048 174.792 176.094 -0.422 0.000 1.090 181 V CA -0.189 61.746 62.300 -0.610 0.000 0.930 181 V CB 2.505 33.561 31.823 -1.277 0.000 1.014 181 V HN 1.000 nan 8.190 nan 0.000 0.425 182 T N 5.623 119.983 114.554 -0.324 0.000 2.833 182 T HA 0.556 4.907 4.350 0.001 0.000 0.297 182 T C -0.701 173.891 174.700 -0.180 0.000 1.015 182 T CA -0.361 61.607 62.100 -0.219 0.000 0.963 182 T CB 1.106 69.897 68.868 -0.128 0.000 0.955 182 T HN 0.953 nan 8.240 nan 0.000 0.449 183 V N 2.085 121.902 119.914 -0.162 0.000 2.495 183 V HA 0.720 4.841 4.120 0.001 0.000 0.298 183 V C -2.929 173.144 176.094 -0.034 0.000 1.031 183 V CA -3.212 59.031 62.300 -0.094 0.000 0.871 183 V CB 1.270 33.036 31.823 -0.094 0.000 0.988 183 V HN 0.433 nan 8.190 nan 0.000 0.432 184 P HA 0.129 nan 4.420 nan 0.000 0.268 184 P C 0.929 178.267 177.300 0.063 0.000 1.208 184 P CA 0.432 63.544 63.100 0.019 0.000 0.777 184 P CB 0.696 32.404 31.700 0.013 0.000 0.875 185 S N -0.279 115.466 115.700 0.074 0.000 2.458 185 S HA -0.095 4.376 4.470 0.001 0.000 0.223 185 S C 1.917 176.574 174.600 0.096 0.000 1.019 185 S CA 0.776 59.050 58.200 0.123 0.000 0.937 185 S CB -1.317 61.945 63.200 0.103 0.000 0.788 185 S HN 0.486 nan 8.310 nan 0.000 0.511 186 S N 2.354 118.091 115.700 0.061 0.000 2.461 186 S HA -0.174 4.297 4.470 0.001 0.000 0.249 186 S C 1.634 176.263 174.600 0.050 0.000 1.012 186 S CA 1.876 60.101 58.200 0.042 0.000 0.982 186 S CB -1.219 61.998 63.200 0.029 0.000 0.764 186 S HN 0.869 nan 8.310 nan 0.000 0.506 187 T N -5.399 109.204 114.554 0.082 0.000 3.043 187 T HA 0.233 4.584 4.350 0.001 0.000 0.272 187 T C 0.799 175.607 174.700 0.179 0.000 0.990 187 T CA -0.142 62.019 62.100 0.102 0.000 0.897 187 T CB -0.247 68.671 68.868 0.084 0.000 1.111 187 T HN 0.490 nan 8.240 nan 0.000 0.529 188 W N 3.140 124.436 121.300 -0.007 0.000 2.681 188 W HA 0.318 4.978 4.660 -0.000 0.000 0.311 188 W C -1.676 174.847 176.519 0.007 0.000 1.100 188 W CA 0.686 58.029 57.345 -0.003 0.000 1.504 188 W CB -1.277 28.178 29.460 -0.009 0.000 1.201 188 W HN -0.027 nan 8.180 nan 0.000 0.488 189 P HA -0.405 nan 4.420 nan 0.000 0.252 189 P C 1.119 178.143 177.300 -0.459 0.000 0.811 189 P CA 3.259 66.018 63.100 -0.569 0.000 1.111 189 P CB -0.906 30.662 31.700 -0.219 0.000 0.781 190 S N -2.337 113.236 115.700 -0.212 0.000 4.157 190 S HA -0.256 4.215 4.470 0.001 0.000 0.542 190 S C 0.691 175.270 174.600 -0.034 0.000 1.864 190 S CA 1.763 59.913 58.200 -0.084 0.000 4.245 190 S CB -2.061 61.122 63.200 -0.029 0.000 0.266 190 S HN 0.501 nan 8.310 nan 0.000 0.457 191 E N 2.283 122.499 120.200 0.026 0.000 2.421 191 E HA 0.505 4.856 4.350 0.001 0.000 0.253 191 E C -0.088 176.585 176.600 0.122 0.000 1.277 191 E CA 0.304 56.748 56.400 0.074 0.000 0.968 191 E CB 0.325 30.083 29.700 0.097 0.000 1.040 191 E HN 0.600 nan 8.360 nan 0.000 0.512 192 T N 0.182 114.827 114.554 0.152 0.000 2.893 192 T HA 0.492 4.843 4.350 0.001 0.000 0.291 192 T C -0.971 173.873 174.700 0.241 0.000 1.028 192 T CA -0.605 61.604 62.100 0.182 0.000 0.995 192 T CB 1.446 70.384 68.868 0.117 0.000 1.051 192 T HN 0.163 nan 8.240 nan 0.000 0.470 193 V N 2.286 122.396 119.914 0.326 0.000 2.610 193 V HA 0.717 4.838 4.120 0.001 0.000 0.298 193 V C -0.249 176.053 176.094 0.348 0.000 1.067 193 V CA -0.706 61.787 62.300 0.322 0.000 0.894 193 V CB 1.782 33.758 31.823 0.256 0.000 1.015 193 V HN 0.978 nan 8.190 nan 0.000 0.432 194 T N 3.643 118.385 114.554 0.313 0.000 2.903 194 T HA 0.720 5.071 4.350 0.001 0.000 0.299 194 T C -0.667 174.076 174.700 0.072 0.000 1.093 194 T CA -0.263 61.953 62.100 0.193 0.000 1.002 194 T CB 1.589 70.519 68.868 0.103 0.000 1.127 194 T HN 1.215 nan 8.240 nan 0.000 0.488 195 c N 2.610 121.077 118.600 -0.221 0.000 2.707 195 c HA 0.907 5.478 4.570 0.001 0.000 0.313 195 c C -0.772 173.069 174.090 -0.415 0.000 1.209 195 c CA -0.996 54.917 56.329 -0.693 0.000 1.635 195 c CB 0.216 41.830 42.510 -1.493 0.000 2.206 195 c HN 0.970 nan 8.230 nan 0.000 0.485 196 N N 0.699 119.159 118.700 -0.400 0.000 2.354 196 N HA 0.729 5.470 4.740 0.001 0.000 0.287 196 N C -1.236 174.136 175.510 -0.229 0.000 1.016 196 N CA -0.508 52.401 53.050 -0.235 0.000 0.871 196 N CB 2.094 40.491 38.487 -0.151 0.000 1.299 196 N HN 0.697 nan 8.380 nan 0.000 0.482 197 V N 0.438 120.245 119.914 -0.179 0.000 2.789 197 V HA 0.931 5.052 4.120 0.001 0.000 0.311 197 V C -0.590 175.423 176.094 -0.134 0.000 1.073 197 V CA -0.834 61.362 62.300 -0.172 0.000 0.921 197 V CB 1.591 33.301 31.823 -0.188 0.000 1.009 197 V HN 0.817 nan 8.190 nan 0.000 0.426 198 A N 1.759 124.502 122.820 -0.128 0.000 2.475 198 A HA 0.787 5.108 4.320 0.001 0.000 0.301 198 A C -0.950 176.596 177.584 -0.062 0.000 1.059 198 A CA -0.491 51.494 52.037 -0.087 0.000 0.710 198 A CB 1.563 20.517 19.000 -0.077 0.000 1.288 198 A HN 1.042 nan 8.150 nan 0.000 0.408 199 H N 3.311 122.281 119.070 -0.168 0.000 2.448 199 H HA 0.251 4.808 4.556 0.001 0.000 0.237 199 H C -2.172 173.086 175.328 -0.116 0.000 1.391 199 H CA -1.881 54.057 56.048 -0.183 0.000 1.477 199 H CB 1.135 30.764 29.762 -0.221 0.000 1.520 199 H HN 0.370 nan 8.280 nan 0.000 0.502 200 P HA -0.302 nan 4.420 nan 0.000 0.219 200 P C 1.550 178.601 177.300 -0.415 0.000 1.159 200 P CA 2.704 65.661 63.100 -0.239 0.000 0.944 200 P CB 0.003 31.592 31.700 -0.185 0.000 0.792 201 A N -1.192 121.211 122.820 -0.695 0.000 1.958 201 A HA -0.251 4.070 4.320 0.001 0.000 0.221 201 A C 2.438 179.842 177.584 -0.301 0.000 1.178 201 A CA 2.552 54.284 52.037 -0.509 0.000 0.642 201 A CB -1.580 17.150 19.000 -0.451 0.000 0.816 201 A HN 0.290 nan 8.150 nan 0.000 0.453 202 S N -0.951 114.549 115.700 -0.334 0.000 2.575 202 S HA 0.200 4.671 4.470 0.001 0.000 0.215 202 S C 0.428 175.027 174.600 -0.002 0.000 0.966 202 S CA 0.828 59.041 58.200 0.022 0.000 0.911 202 S CB -0.581 62.855 63.200 0.393 0.000 0.780 202 S HN 0.800 nan 8.310 nan 0.000 0.514 203 S N 1.238 116.890 115.700 -0.080 0.000 3.631 203 S HA -0.127 4.344 4.470 0.001 0.000 0.366 203 S C -0.068 174.521 174.600 -0.018 0.000 0.993 203 S CA 0.730 58.900 58.200 -0.050 0.000 1.167 203 S CB -2.128 61.051 63.200 -0.034 0.000 0.909 203 S HN 0.556 nan 8.310 nan 0.000 0.478 204 T N 2.409 116.960 114.554 -0.006 0.000 2.779 204 T HA 0.447 4.798 4.350 0.001 0.000 0.280 204 T C -0.055 174.632 174.700 -0.022 0.000 0.987 204 T CA -0.564 61.540 62.100 0.006 0.000 0.966 204 T CB 1.213 70.105 68.868 0.039 0.000 0.933 204 T HN 0.106 nan 8.240 nan 0.000 0.442 205 K N 2.726 123.109 120.400 -0.029 0.000 2.270 205 K HA 0.761 5.082 4.320 0.001 0.000 0.255 205 K C -1.385 175.188 176.600 -0.045 0.000 0.936 205 K CA -0.694 55.567 56.287 -0.043 0.000 0.809 205 K CB 2.134 34.610 32.500 -0.040 0.000 1.131 205 K HN 0.381 nan 8.250 nan 0.000 0.427 206 V N 2.523 122.399 119.914 -0.063 0.000 2.817 206 V HA 0.184 4.305 4.120 0.001 0.000 0.303 206 V C -1.307 174.746 176.094 -0.069 0.000 1.151 206 V CA -1.155 61.110 62.300 -0.057 0.000 0.929 206 V CB 2.291 34.074 31.823 -0.067 0.000 1.030 206 V HN 0.733 nan 8.190 nan 0.000 0.427 207 D N 2.728 123.099 120.400 -0.049 0.000 2.175 207 D HA 0.688 5.329 4.640 0.001 0.000 0.248 207 D C -0.491 175.788 176.300 -0.035 0.000 1.047 207 D CA -0.577 53.392 54.000 -0.053 0.000 0.883 207 D CB 1.830 42.609 40.800 -0.035 0.000 1.180 207 D HN 0.468 nan 8.370 nan 0.000 0.438 208 K N 1.338 121.711 120.400 -0.046 0.000 2.613 208 K HA 0.213 4.534 4.320 0.001 0.000 0.248 208 K C -1.014 175.615 176.600 0.048 0.000 0.959 208 K CA -0.872 55.416 56.287 0.001 0.000 0.855 208 K CB 0.708 33.212 32.500 0.006 0.000 1.143 208 K HN 0.266 nan 8.250 nan 0.000 0.437 209 K N 3.745 124.198 120.400 0.088 0.000 2.270 209 K HA 0.258 4.579 4.320 0.001 0.000 0.276 209 K C -0.317 176.401 176.600 0.198 0.000 1.023 209 K CA -0.409 55.966 56.287 0.146 0.000 0.955 209 K CB 0.851 33.423 32.500 0.120 0.000 0.975 209 K HN 0.321 nan 8.250 nan 0.000 0.471 210 I N 2.434 123.181 120.570 0.294 0.000 2.355 210 I HA 0.047 4.218 4.170 0.001 0.000 0.288 210 I C -0.422 176.000 176.117 0.509 0.000 0.999 210 I CA -0.787 60.720 61.300 0.346 0.000 1.163 210 I CB 1.764 39.940 38.000 0.292 0.000 1.316 210 I HN 0.431 nan 8.210 nan 0.000 0.454 211 V N 5.663 125.795 119.914 0.363 0.000 2.427 211 V HA 0.690 4.811 4.120 0.001 0.000 0.286 211 V C -2.309 173.943 176.094 0.264 0.000 1.034 211 V CA -1.968 60.483 62.300 0.252 0.000 0.893 211 V CB 0.649 32.549 31.823 0.128 0.000 0.982 211 V HN 0.473 nan 8.190 nan 0.000 0.452 212 P HA 0.177 nan 4.420 nan 0.000 0.272 212 P C -0.052 177.309 177.300 0.102 0.000 1.243 212 P CA -0.089 63.005 63.100 -0.011 0.000 0.803 212 P CB 0.404 31.814 31.700 -0.483 0.000 0.974 213 R N 0.000 120.576 120.500 0.127 0.000 2.786 213 R HA 0.000 4.341 4.340 0.001 0.000 0.208 213 R CA 0.000 56.157 56.100 0.095 0.000 0.921 213 R CB 0.000 30.369 30.300 0.114 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535