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 1o1l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAWE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RGVLSPADKT DATA SEQUENCE NVKAAWGKVG AHAGEYGAEA WERMFLSFPT TKTYFPHFDL SHGSAQVKGQ DATA SEQUENCE GKKVADALTN AVAHVDDMPN ALSALSDLHA HKLRVDPVNF KLLSHCLLVT DATA SEQUENCE LAAHLPAEFT PAVHASLDKF LASVSTVLTS KYR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 3.635 124.873 121.223 0.024 0.000 2.500 2 L HA 0.283 4.622 4.340 -0.001 0.000 0.272 2 L C 1.050 177.936 176.870 0.028 0.000 1.149 2 L CA 0.075 54.938 54.840 0.039 0.000 0.897 2 L CB 0.536 42.633 42.059 0.063 0.000 1.178 2 L HN 0.959 nan 8.230 nan 0.000 0.473 3 S N 3.431 119.145 115.700 0.024 0.000 2.669 3 S HA 0.381 4.851 4.470 -0.001 0.000 0.270 3 S C -1.898 172.709 174.600 0.012 0.000 1.225 3 S CA -1.350 56.860 58.200 0.015 0.000 0.991 3 S CB 1.170 64.377 63.200 0.012 0.000 0.987 3 S HN 0.364 nan 8.310 nan 0.000 0.552 4 P HA 0.045 nan 4.420 nan 0.000 0.220 4 P C 1.382 178.681 177.300 -0.001 0.000 1.148 4 P CA 1.431 64.531 63.100 0.002 0.000 0.803 4 P CB -0.226 31.474 31.700 -0.000 0.000 0.782 5 A N 0.004 122.824 122.820 0.000 0.000 1.898 5 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 5 A C 2.048 179.631 177.584 -0.001 0.000 1.181 5 A CA 1.864 53.900 52.037 -0.002 0.000 0.620 5 A CB -1.365 17.633 19.000 -0.002 0.000 0.819 5 A HN 0.065 nan 8.150 nan 0.000 0.442 6 D N -0.009 120.395 120.400 0.006 0.000 2.104 6 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 6 D C 1.939 178.237 176.300 -0.005 0.000 0.994 6 D CA 1.567 55.574 54.000 0.012 0.000 0.830 6 D CB -0.263 40.556 40.800 0.032 0.000 0.959 6 D HN 0.516 nan 8.370 nan 0.000 0.452 7 K N -0.053 120.343 120.400 -0.007 0.000 2.097 7 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 7 K C 2.187 178.760 176.600 -0.045 0.000 1.049 7 K CA 1.117 57.384 56.287 -0.033 0.000 0.933 7 K CB -0.172 32.318 32.500 -0.016 0.000 0.717 7 K HN 0.029 nan 8.250 nan 0.000 0.442 8 T N 1.497 116.037 114.554 -0.024 0.000 2.708 8 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 8 T C 1.560 176.249 174.700 -0.017 0.000 1.037 8 T CA 1.353 63.442 62.100 -0.019 0.000 1.146 8 T CB -0.247 68.615 68.868 -0.010 0.000 0.865 8 T HN 0.206 nan 8.240 nan 0.000 0.435 9 N N 0.935 119.626 118.700 -0.015 0.000 2.166 9 N HA -0.057 4.682 4.740 -0.001 0.000 0.186 9 N C 1.950 177.454 175.510 -0.011 0.000 1.019 9 N CA 0.720 53.767 53.050 -0.006 0.000 0.856 9 N CB -0.683 37.802 38.487 -0.002 0.000 0.993 9 N HN 0.221 nan 8.380 nan 0.000 0.426 10 V N 1.812 121.688 119.914 -0.063 0.000 2.358 10 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 10 V C 2.139 178.187 176.094 -0.076 0.000 1.047 10 V CA 1.429 63.647 62.300 -0.138 0.000 1.035 10 V CB -0.365 31.206 31.823 -0.421 0.000 0.658 10 V HN 0.312 nan 8.190 nan 0.000 0.452 11 K N 0.600 120.957 120.400 -0.072 0.000 2.063 11 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 11 K C 2.318 178.948 176.600 0.051 0.000 1.048 11 K CA 1.532 57.814 56.287 -0.008 0.000 0.928 11 K CB -0.451 32.035 32.500 -0.025 0.000 0.713 11 K HN 0.472 nan 8.250 nan 0.000 0.442 12 A N 1.701 124.542 122.820 0.034 0.000 1.902 12 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 12 A C 2.414 180.042 177.584 0.074 0.000 1.181 12 A CA 1.865 53.929 52.037 0.044 0.000 0.623 12 A CB -0.657 18.362 19.000 0.031 0.000 0.818 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 A N -1.789 121.093 122.820 0.103 0.000 1.898 13 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 13 A C 2.147 179.838 177.584 0.179 0.000 1.181 13 A CA 1.210 53.336 52.037 0.147 0.000 0.620 13 A CB -0.806 18.306 19.000 0.186 0.000 0.819 13 A HN 0.818 nan 8.150 nan 0.000 0.442 14 W N 0.661 121.956 121.300 -0.008 0.000 2.418 14 W HA -0.090 4.569 4.660 -0.002 0.000 0.292 14 W C 2.106 178.626 176.519 0.002 0.000 1.213 14 W CA 1.200 58.545 57.345 -0.000 0.000 1.283 14 W CB -0.235 29.193 29.460 -0.052 0.000 1.119 14 W HN 0.414 nan 8.180 nan 0.000 0.542 15 G N 1.095 109.960 108.800 0.108 0.000 2.418 15 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.217 15 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.217 15 G C 1.386 176.249 174.900 -0.061 0.000 1.158 15 G CA 1.519 46.627 45.100 0.013 0.000 0.771 15 G HN 0.239 nan 8.290 nan 0.000 0.545 16 K N 0.502 120.884 120.400 -0.030 0.000 2.147 16 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 16 K C 2.314 178.861 176.600 -0.088 0.000 1.049 16 K CA 1.349 57.616 56.287 -0.033 0.000 0.936 16 K CB -0.562 31.953 32.500 0.025 0.000 0.722 16 K HN 0.164 nan 8.250 nan 0.000 0.446 17 V N 0.493 120.300 119.914 -0.178 0.000 2.255 17 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 17 V C 1.887 177.735 176.094 -0.409 0.000 1.051 17 V CA 1.900 64.017 62.300 -0.305 0.000 1.018 17 V CB -1.523 29.867 31.823 -0.722 0.000 0.641 17 V HN 0.786 nan 8.190 nan 0.000 0.445 18 G N 0.054 108.599 108.800 -0.425 0.000 2.629 18 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.313 18 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.313 18 G C 1.015 175.704 174.900 -0.352 0.000 1.217 18 G CA 0.693 45.594 45.100 -0.331 0.000 0.994 18 G HN 1.319 nan 8.290 nan 0.000 0.549 19 A N -0.878 121.713 122.820 -0.381 0.000 2.238 19 A HA 0.344 4.664 4.320 -0.001 0.000 0.208 19 A C 1.629 179.010 177.584 -0.339 0.000 1.177 19 A CA 1.598 53.449 52.037 -0.310 0.000 0.804 19 A CB -0.356 18.486 19.000 -0.263 0.000 0.823 19 A HN 0.674 nan 8.150 nan 0.000 0.482 20 H N -0.651 118.141 119.070 -0.465 0.000 2.539 20 H HA 0.288 4.843 4.556 -0.001 0.000 0.267 20 H C 2.209 177.068 175.328 -0.782 0.000 0.982 20 H CA 0.307 55.902 56.048 -0.755 0.000 1.146 20 H CB -0.319 28.666 29.762 -1.295 0.000 1.382 20 H HN 0.521 nan 8.280 nan 0.000 0.577 21 A N 0.724 123.298 122.820 -0.411 0.000 1.903 21 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 21 A C 2.769 180.318 177.584 -0.058 0.000 1.191 21 A CA 1.889 53.763 52.037 -0.272 0.000 0.638 21 A CB -1.129 17.788 19.000 -0.139 0.000 0.823 21 A HN 0.473 nan 8.150 nan 0.000 0.451 22 G N -0.991 107.780 108.800 -0.048 0.000 2.433 22 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 22 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 22 G C 1.513 176.426 174.900 0.021 0.000 1.186 22 G CA 1.042 46.153 45.100 0.019 0.000 0.779 22 G HN 0.643 nan 8.290 nan 0.000 0.543 23 E N -0.653 119.514 120.200 -0.056 0.000 2.058 23 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 23 E C 2.288 178.962 176.600 0.123 0.000 0.997 23 E CA 1.000 57.389 56.400 -0.018 0.000 0.801 23 E CB -0.178 29.453 29.700 -0.115 0.000 0.746 23 E HN 0.478 nan 8.360 nan 0.000 0.450 24 Y N -0.064 120.176 120.300 -0.099 0.000 2.224 24 Y HA -0.073 4.477 4.550 -0.002 0.000 0.289 24 Y C 2.473 178.398 175.900 0.042 0.000 1.146 24 Y CA 1.070 59.114 58.100 -0.094 0.000 1.182 24 Y CB -1.313 37.049 38.460 -0.164 0.000 0.983 24 Y HN 0.151 nan 8.280 nan 0.000 0.524 25 G N -0.375 108.584 108.800 0.265 0.000 2.418 25 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 25 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 25 G C 1.983 177.094 174.900 0.351 0.000 1.158 25 G CA 1.253 46.541 45.100 0.314 0.000 0.771 25 G HN 0.458 nan 8.290 nan 0.000 0.545 26 A N 0.709 123.673 122.820 0.240 0.000 1.902 26 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 26 A C 2.162 179.866 177.584 0.201 0.000 1.181 26 A CA 2.050 54.208 52.037 0.200 0.000 0.623 26 A CB -0.492 18.562 19.000 0.091 0.000 0.818 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 E N -0.124 120.179 120.200 0.172 0.000 2.110 27 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 27 E C 2.093 178.749 176.600 0.093 0.000 0.988 27 E CA 1.001 57.486 56.400 0.142 0.000 0.804 27 E CB -0.252 29.537 29.700 0.149 0.000 0.745 27 E HN 0.541 nan 8.360 nan 0.000 0.458 28 A N 0.393 123.261 122.820 0.079 0.000 1.902 28 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 28 A C 1.772 179.257 177.584 -0.166 0.000 1.181 28 A CA 1.316 53.323 52.037 -0.049 0.000 0.623 28 A CB -1.095 17.862 19.000 -0.072 0.000 0.818 28 A HN 0.498 nan 8.150 nan 0.000 0.443 29 W N -0.211 120.995 121.300 -0.156 0.000 2.358 29 W HA -0.082 4.578 4.660 -0.001 0.000 0.303 29 W C 2.340 178.566 176.519 -0.488 0.000 1.208 29 W CA 1.441 58.534 57.345 -0.421 0.000 1.274 29 W CB -0.239 29.016 29.460 -0.341 0.000 1.138 29 W HN 0.549 nan 8.180 nan 0.000 0.515 30 E N 0.563 120.814 120.200 0.085 0.000 2.085 30 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 30 E C 2.153 178.809 176.600 0.093 0.000 0.994 30 E CA 1.532 58.031 56.400 0.165 0.000 0.801 30 E CB -0.116 29.709 29.700 0.208 0.000 0.743 30 E HN 0.201 nan 8.360 nan 0.000 0.453 31 R N -0.165 120.348 120.500 0.022 0.000 2.081 31 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 31 R C 2.547 178.848 176.300 0.000 0.000 1.131 31 R CA 1.757 57.857 56.100 -0.000 0.000 0.960 31 R CB -0.309 29.973 30.300 -0.030 0.000 0.856 31 R HN 0.354 nan 8.270 nan 0.000 0.436 32 M N -0.110 119.456 119.600 -0.056 0.000 2.099 32 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 32 M C 1.311 177.697 176.300 0.143 0.000 1.067 32 M CA 1.689 57.020 55.300 0.051 0.000 1.124 32 M CB 0.009 32.493 32.600 -0.193 0.000 1.353 32 M HN 0.018 nan 8.290 nan 0.000 0.410 33 F N 0.670 120.713 119.950 0.155 0.000 2.202 33 F HA -0.171 4.356 4.527 0.000 0.000 0.301 33 F C 2.061 177.914 175.800 0.088 0.000 1.082 33 F CA 1.191 59.276 58.000 0.142 0.000 1.313 33 F CB -1.066 38.009 39.000 0.125 0.000 1.024 33 F HN 0.167 nan 8.300 nan 0.000 0.495 34 L N -1.624 119.726 121.223 0.212 0.000 2.131 34 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 34 L C 2.310 179.162 176.870 -0.031 0.000 1.087 34 L CA 0.975 55.868 54.840 0.088 0.000 0.767 34 L CB -0.491 41.599 42.059 0.052 0.000 0.917 34 L HN -0.019 nan 8.230 nan 0.000 0.441 35 S N -1.000 114.608 115.700 -0.153 0.000 2.458 35 S HA 0.115 4.584 4.470 -0.001 0.000 0.223 35 S C 0.187 174.332 174.600 -0.759 0.000 1.019 35 S CA 0.449 58.340 58.200 -0.515 0.000 0.937 35 S CB 0.169 62.902 63.200 -0.778 0.000 0.788 35 S HN 0.163 nan 8.310 nan 0.000 0.511 36 F N 1.072 121.078 119.950 0.094 0.000 2.550 36 F HA 0.403 4.929 4.527 -0.002 0.000 0.348 36 F C -2.334 173.556 175.800 0.149 0.000 1.219 36 F CA -2.413 55.646 58.000 0.099 0.000 1.203 36 F CB 1.086 40.134 39.000 0.080 0.000 1.436 36 F HN -0.059 nan 8.300 nan 0.000 0.541 37 P HA -0.144 nan 4.420 nan 0.000 0.222 37 P C 1.751 179.182 177.300 0.217 0.000 1.147 37 P CA 1.465 64.688 63.100 0.205 0.000 0.790 37 P CB -0.176 31.597 31.700 0.121 0.000 0.780 38 T N -3.408 111.277 114.554 0.218 0.000 2.929 38 T HA -0.149 4.200 4.350 -0.001 0.000 0.271 38 T C 1.634 176.482 174.700 0.247 0.000 1.085 38 T CA 1.846 64.055 62.100 0.182 0.000 1.125 38 T CB -1.783 67.180 68.868 0.158 0.000 0.874 38 T HN 0.252 nan 8.240 nan 0.000 0.494 39 T N -0.095 114.677 114.554 0.364 0.000 3.007 39 T HA 0.068 4.417 4.350 -0.001 0.000 0.270 39 T C 1.734 176.809 174.700 0.626 0.000 1.107 39 T CA 0.524 62.938 62.100 0.524 0.000 1.118 39 T CB -0.439 68.734 68.868 0.508 0.000 0.889 39 T HN 0.458 nan 8.240 nan 0.000 0.506 40 K N 1.372 122.020 120.400 0.413 0.000 2.362 40 K HA -0.040 4.279 4.320 -0.001 0.000 0.200 40 K C 2.584 179.281 176.600 0.162 0.000 1.046 40 K CA 1.428 57.846 56.287 0.218 0.000 0.952 40 K CB -0.423 32.101 32.500 0.039 0.000 0.753 40 K HN 0.676 nan 8.250 nan 0.000 0.466 41 T N -1.599 113.001 114.554 0.076 0.000 2.929 41 T HA -0.171 4.178 4.350 -0.001 0.000 0.271 41 T C 1.464 176.011 174.700 -0.255 0.000 1.085 41 T CA 0.957 62.979 62.100 -0.130 0.000 1.125 41 T CB -0.327 68.384 68.868 -0.263 0.000 0.874 41 T HN 0.196 nan 8.240 nan 0.000 0.494 42 Y N -0.088 120.245 120.300 0.055 0.000 2.490 42 Y HA 0.421 4.971 4.550 -0.000 0.000 0.281 42 Y C 0.494 176.081 175.900 -0.522 0.000 1.174 42 Y CA -0.831 57.152 58.100 -0.196 0.000 1.295 42 Y CB 0.018 38.342 38.460 -0.228 0.000 1.062 42 Y HN 0.253 nan 8.280 nan 0.000 0.522 43 F N 0.336 120.314 119.950 0.046 0.000 2.761 43 F HA 0.337 4.863 4.527 -0.001 0.000 0.367 43 F C -1.741 174.022 175.800 -0.061 0.000 1.386 43 F CA -2.056 55.843 58.000 -0.168 0.000 1.177 43 F CB 0.566 39.301 39.000 -0.441 0.000 1.092 43 F HN -0.104 nan 8.300 nan 0.000 0.517 44 P HA -0.173 nan 4.420 nan 0.000 0.223 44 P C 1.105 178.527 177.300 0.204 0.000 1.151 44 P CA 1.479 64.660 63.100 0.135 0.000 0.787 44 P CB -0.134 31.611 31.700 0.075 0.000 0.788 45 H N -2.914 116.204 119.070 0.081 0.000 2.539 45 H HA 0.202 4.757 4.556 -0.002 0.000 0.267 45 H C -0.058 175.491 175.328 0.368 0.000 0.982 45 H CA -0.620 55.526 56.048 0.163 0.000 1.146 45 H CB -0.786 29.058 29.762 0.136 0.000 1.382 45 H HN 0.001 nan 8.280 nan 0.000 0.577 46 F N 2.018 121.854 119.950 -0.190 0.000 2.422 46 F HA 0.222 4.748 4.527 -0.003 0.000 0.333 46 F C 0.420 176.156 175.800 -0.105 0.000 1.095 46 F CA -1.994 55.894 58.000 -0.188 0.000 1.038 46 F CB 1.410 40.289 39.000 -0.203 0.000 1.156 46 F HN -0.023 nan 8.300 nan 0.000 0.483 47 D N 3.300 123.703 120.400 0.005 0.000 2.346 47 D HA 0.103 4.743 4.640 -0.001 0.000 0.260 47 D C 0.415 176.699 176.300 -0.026 0.000 1.252 47 D CA 0.410 54.396 54.000 -0.023 0.000 0.895 47 D CB 0.492 41.255 40.800 -0.061 0.000 1.097 47 D HN 0.508 nan 8.370 nan 0.000 0.489 48 L N 2.683 123.894 121.223 -0.021 0.000 2.700 48 L HA 0.099 4.438 4.340 -0.001 0.000 0.234 48 L C 0.816 177.696 176.870 0.016 0.000 1.156 48 L CA -0.284 54.527 54.840 -0.048 0.000 0.946 48 L CB -0.204 41.740 42.059 -0.191 0.000 1.216 48 L HN 0.281 nan 8.230 nan 0.000 0.493 49 S N -1.973 113.738 115.700 0.019 0.000 2.579 49 S HA 0.049 4.519 4.470 -0.001 0.000 0.275 49 S C 0.038 174.688 174.600 0.083 0.000 1.345 49 S CA -0.568 57.666 58.200 0.058 0.000 1.031 49 S CB 0.524 63.749 63.200 0.042 0.000 0.892 49 S HN 0.282 nan 8.310 nan 0.000 0.529 50 H N 0.843 119.935 119.070 0.037 0.000 3.125 50 H HA 0.337 4.892 4.556 -0.001 0.000 0.310 50 H C 1.584 176.927 175.328 0.025 0.000 0.980 50 H CA 1.686 57.759 56.048 0.043 0.000 1.422 50 H CB -0.460 29.323 29.762 0.036 0.000 1.432 50 H HN 1.148 nan 8.280 nan 0.000 0.577 51 G N 3.268 111.755 108.800 -0.522 0.000 2.159 51 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.256 51 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.256 51 G C 0.397 175.194 174.900 -0.172 0.000 0.977 51 G CA 0.479 45.352 45.100 -0.378 0.000 0.652 51 G HN 1.104 nan 8.290 nan 0.000 0.531 52 S N -0.026 115.598 115.700 -0.127 0.000 2.562 52 S HA 0.646 5.115 4.470 -0.001 0.000 0.281 52 S C 1.833 176.349 174.600 -0.140 0.000 1.333 52 S CA 0.559 58.691 58.200 -0.114 0.000 1.052 52 S CB 1.653 64.790 63.200 -0.105 0.000 0.884 52 S HN 1.768 nan 8.310 nan 0.000 0.506 53 A N 2.987 125.722 122.820 -0.143 0.000 1.940 53 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 53 A C 2.303 179.758 177.584 -0.215 0.000 1.176 53 A CA 1.873 53.821 52.037 -0.149 0.000 0.631 53 A CB -1.005 17.919 19.000 -0.128 0.000 0.814 53 A HN 0.961 nan 8.150 nan 0.000 0.446 54 Q N -0.777 118.820 119.800 -0.338 0.000 2.050 54 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 54 Q C 2.131 177.861 176.000 -0.451 0.000 0.980 54 Q CA 1.664 57.097 55.803 -0.617 0.000 0.840 54 Q CB -0.308 27.719 28.738 -1.186 0.000 0.898 54 Q HN 0.485 nan 8.270 nan 0.000 0.424 55 V N 1.036 120.791 119.914 -0.265 0.000 2.427 55 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 55 V C 1.875 177.912 176.094 -0.094 0.000 1.051 55 V CA 1.774 64.020 62.300 -0.091 0.000 1.048 55 V CB -0.316 31.522 31.823 0.026 0.000 0.666 55 V HN 0.283 nan 8.190 nan 0.000 0.456 56 K N 0.347 120.688 120.400 -0.099 0.000 2.097 56 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 56 K C 2.240 178.805 176.600 -0.058 0.000 1.050 56 K CA 1.393 57.642 56.287 -0.063 0.000 0.938 56 K CB -0.655 31.804 32.500 -0.068 0.000 0.718 56 K HN 0.525 nan 8.250 nan 0.000 0.442 57 G N 0.974 109.720 108.800 -0.091 0.000 2.418 57 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 57 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 57 G C 1.533 176.407 174.900 -0.044 0.000 1.158 57 G CA 0.723 45.785 45.100 -0.062 0.000 0.771 57 G HN 0.211 nan 8.290 nan 0.000 0.545 58 Q N 0.772 120.516 119.800 -0.092 0.000 2.096 58 Q HA 0.021 4.360 4.340 -0.001 0.000 0.204 58 Q C 2.559 178.453 176.000 -0.176 0.000 0.982 58 Q CA 2.192 57.888 55.803 -0.177 0.000 0.850 58 Q CB -1.049 27.460 28.738 -0.382 0.000 0.901 58 Q HN 0.309 nan 8.270 nan 0.000 0.422 59 G N 0.734 109.464 108.800 -0.116 0.000 2.446 59 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 59 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 59 G C 1.553 176.554 174.900 0.168 0.000 1.168 59 G CA 0.977 46.155 45.100 0.129 0.000 0.771 59 G HN 0.217 nan 8.290 nan 0.000 0.551 60 K N 0.699 121.156 120.400 0.095 0.000 2.025 60 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 60 K C 2.545 179.222 176.600 0.127 0.000 1.049 60 K CA 1.240 57.587 56.287 0.099 0.000 0.933 60 K CB -0.309 32.222 32.500 0.051 0.000 0.714 60 K HN 0.216 nan 8.250 nan 0.000 0.438 61 K N 0.059 120.525 120.400 0.110 0.000 2.063 61 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 61 K C 2.027 178.740 176.600 0.188 0.000 1.048 61 K CA 1.279 57.645 56.287 0.131 0.000 0.928 61 K CB -0.094 32.474 32.500 0.114 0.000 0.713 61 K HN -0.083 nan 8.250 nan 0.000 0.442 62 V N 0.758 120.819 119.914 0.245 0.000 2.358 62 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 62 V C 2.204 178.480 176.094 0.303 0.000 1.047 62 V CA 1.920 64.416 62.300 0.327 0.000 1.035 62 V CB -0.595 31.555 31.823 0.546 0.000 0.658 62 V HN 0.380 nan 8.190 nan 0.000 0.452 63 A N -0.024 122.990 122.820 0.323 0.000 1.902 63 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 63 A C 1.982 179.778 177.584 0.352 0.000 1.181 63 A CA 2.066 54.343 52.037 0.401 0.000 0.623 63 A CB -0.593 18.609 19.000 0.337 0.000 0.818 63 A HN 0.530 nan 8.150 nan 0.000 0.443 64 D N -0.026 120.518 120.400 0.241 0.000 2.144 64 D HA -0.007 4.632 4.640 -0.001 0.000 0.200 64 D C 2.204 178.607 176.300 0.171 0.000 0.978 64 D CA 1.360 55.479 54.000 0.199 0.000 0.833 64 D CB -0.382 40.504 40.800 0.143 0.000 0.961 64 D HN 0.429 nan 8.370 nan 0.000 0.470 65 A N 0.689 123.603 122.820 0.157 0.000 1.902 65 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 65 A C 2.362 179.993 177.584 0.080 0.000 1.181 65 A CA 0.794 52.900 52.037 0.114 0.000 0.623 65 A CB -0.728 18.345 19.000 0.121 0.000 0.818 65 A HN 0.196 nan 8.150 nan 0.000 0.443 66 L N -0.716 120.551 121.223 0.074 0.000 2.083 66 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 66 L C 2.766 179.522 176.870 -0.190 0.000 1.083 66 L CA 1.721 56.514 54.840 -0.079 0.000 0.752 66 L CB -0.823 41.102 42.059 -0.224 0.000 0.899 66 L HN 0.359 nan 8.230 nan 0.000 0.433 67 T N -0.579 113.991 114.554 0.026 0.000 2.746 67 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 67 T C 1.708 176.467 174.700 0.099 0.000 1.039 67 T CA 1.715 63.891 62.100 0.127 0.000 1.142 67 T CB -0.320 68.764 68.868 0.360 0.000 0.866 67 T HN 0.299 nan 8.240 nan 0.000 0.444 68 N N 1.609 120.387 118.700 0.129 0.000 2.166 68 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 68 N C 1.900 177.537 175.510 0.212 0.000 1.019 68 N CA 1.557 54.719 53.050 0.186 0.000 0.856 68 N CB -0.502 38.049 38.487 0.106 0.000 0.993 68 N HN 0.361 nan 8.380 nan 0.000 0.426 69 A N 0.265 123.155 122.820 0.117 0.000 1.877 69 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 69 A C 2.483 180.176 177.584 0.181 0.000 1.186 69 A CA 1.773 53.901 52.037 0.152 0.000 0.620 69 A CB -0.996 18.090 19.000 0.143 0.000 0.822 69 A HN 0.157 nan 8.150 nan 0.000 0.443 70 V N -0.117 119.818 119.914 0.034 0.000 2.332 70 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 70 V C 2.911 178.973 176.094 -0.054 0.000 1.055 70 V CA 2.080 64.286 62.300 -0.156 0.000 1.038 70 V CB -1.189 30.424 31.823 -0.350 0.000 0.651 70 V HN 0.611 nan 8.190 nan 0.000 0.450 71 A N -1.853 120.966 122.820 -0.001 0.000 2.167 71 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 71 A C 1.282 178.686 177.584 -0.300 0.000 1.151 71 A CA 0.755 52.729 52.037 -0.105 0.000 0.735 71 A CB -0.384 18.571 19.000 -0.076 0.000 0.802 71 A HN 0.765 nan 8.150 nan 0.000 0.467 72 H N -1.591 117.490 119.070 0.018 0.000 2.779 72 H HA 0.175 4.731 4.556 -0.001 0.000 0.230 72 H C 0.716 176.061 175.328 0.029 0.000 1.365 72 H CA -0.120 55.940 56.048 0.020 0.000 1.086 72 H CB 0.354 30.128 29.762 0.019 0.000 2.038 72 H HN 0.161 nan 8.280 nan 0.000 0.558 73 V N 0.440 120.418 119.914 0.106 0.000 2.867 73 V HA -0.166 3.953 4.120 -0.001 0.000 0.260 73 V C 1.445 177.587 176.094 0.080 0.000 1.099 73 V CA 1.894 64.262 62.300 0.112 0.000 1.122 73 V CB -0.044 31.826 31.823 0.078 0.000 0.708 73 V HN 0.501 nan 8.190 nan 0.000 0.490 74 D N -0.793 119.643 120.400 0.061 0.000 2.339 74 D HA 0.008 4.647 4.640 -0.001 0.000 0.217 74 D C 0.370 176.698 176.300 0.046 0.000 1.050 74 D CA 0.536 54.562 54.000 0.043 0.000 0.856 74 D CB 0.416 41.233 40.800 0.028 0.000 0.922 74 D HN 0.496 nan 8.370 nan 0.000 0.518 75 D N 0.130 120.572 120.400 0.070 0.000 2.952 75 D HA 0.141 4.780 4.640 -0.001 0.000 0.373 75 D C 1.272 177.597 176.300 0.042 0.000 1.360 75 D CA -0.143 53.891 54.000 0.057 0.000 0.788 75 D CB 0.149 40.997 40.800 0.079 0.000 1.192 75 D HN -0.141 nan 8.370 nan 0.000 0.462 76 M N 0.162 119.779 119.600 0.029 0.000 2.067 76 M HA 0.008 4.487 4.480 -0.001 0.000 0.260 76 M C -0.915 175.365 176.300 -0.034 0.000 1.069 76 M CA 1.758 57.060 55.300 0.003 0.000 1.117 76 M CB -0.541 32.049 32.600 -0.018 0.000 1.334 76 M HN 0.087 nan 8.290 nan 0.000 0.407 77 P HA -0.142 nan 4.420 nan 0.000 0.216 77 P C 0.577 177.852 177.300 -0.041 0.000 1.153 77 P CA 1.471 64.542 63.100 -0.049 0.000 0.858 77 P CB -0.171 31.503 31.700 -0.042 0.000 0.789 78 N N -1.348 117.333 118.700 -0.032 0.000 2.300 78 N HA -0.016 4.723 4.740 -0.001 0.000 0.179 78 N C 1.642 177.111 175.510 -0.067 0.000 1.016 78 N CA 1.022 54.049 53.050 -0.037 0.000 0.876 78 N CB -0.766 37.707 38.487 -0.024 0.000 0.979 78 N HN -0.030 nan 8.380 nan 0.000 0.432 79 A N 0.093 122.861 122.820 -0.087 0.000 1.933 79 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 79 A C 1.558 179.083 177.584 -0.100 0.000 1.175 79 A CA 1.057 52.997 52.037 -0.162 0.000 0.628 79 A CB -0.410 18.485 19.000 -0.174 0.000 0.814 79 A HN 0.274 nan 8.150 nan 0.000 0.444 80 L N -0.339 120.846 121.223 -0.063 0.000 2.741 80 L HA 0.123 4.463 4.340 -0.001 0.000 0.237 80 L C 2.143 178.997 176.870 -0.027 0.000 1.178 80 L CA 0.488 55.303 54.840 -0.042 0.000 0.973 80 L CB 0.149 42.174 42.059 -0.056 0.000 1.255 80 L HN 0.424 nan 8.230 nan 0.000 0.498 81 S N 1.122 116.805 115.700 -0.029 0.000 2.383 81 S HA -0.241 4.228 4.470 -0.001 0.000 0.229 81 S C 2.174 176.776 174.600 0.003 0.000 1.030 81 S CA 1.647 59.837 58.200 -0.017 0.000 1.002 81 S CB 0.124 63.314 63.200 -0.016 0.000 0.829 81 S HN 0.499 nan 8.310 nan 0.000 0.467 82 A N 1.093 123.920 122.820 0.012 0.000 1.930 82 A HA 0.177 4.497 4.320 -0.001 0.000 0.217 82 A C 2.277 179.896 177.584 0.058 0.000 1.175 82 A CA 1.218 53.274 52.037 0.031 0.000 0.627 82 A CB -0.701 18.317 19.000 0.030 0.000 0.815 82 A HN 0.575 nan 8.150 nan 0.000 0.443 83 L N -0.703 120.565 121.223 0.075 0.000 2.093 83 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 83 L C 2.932 179.919 176.870 0.196 0.000 1.085 83 L CA 1.350 56.286 54.840 0.161 0.000 0.755 83 L CB -0.280 41.866 42.059 0.144 0.000 0.904 83 L HN 0.524 nan 8.230 nan 0.000 0.435 84 S N -0.136 115.605 115.700 0.069 0.000 2.356 84 S HA -0.221 4.248 4.470 -0.001 0.000 0.223 84 S C 1.615 176.219 174.600 0.005 0.000 1.032 84 S CA 1.755 59.974 58.200 0.032 0.000 1.005 84 S CB -0.184 62.997 63.200 -0.033 0.000 0.867 84 S HN 0.384 nan 8.310 nan 0.000 0.449 85 D N 0.975 121.358 120.400 -0.027 0.000 2.123 85 D HA -0.085 4.554 4.640 -0.001 0.000 0.196 85 D C 1.857 178.101 176.300 -0.094 0.000 0.992 85 D CA 1.124 55.059 54.000 -0.109 0.000 0.833 85 D CB -0.507 40.306 40.800 0.022 0.000 0.954 85 D HN 0.406 nan 8.370 nan 0.000 0.455 86 L N -0.248 120.986 121.223 0.019 0.000 2.093 86 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 86 L C 1.772 178.596 176.870 -0.077 0.000 1.085 86 L CA 1.846 56.680 54.840 -0.010 0.000 0.755 86 L CB -0.354 41.706 42.059 0.002 0.000 0.904 86 L HN 0.045 nan 8.230 nan 0.000 0.435 87 H N -0.944 118.135 119.070 0.016 0.000 2.436 87 H HA 0.172 4.728 4.556 -0.001 0.000 0.294 87 H C 2.176 177.429 175.328 -0.125 0.000 1.048 87 H CA 1.162 57.257 56.048 0.077 0.000 1.353 87 H CB -0.146 29.788 29.762 0.288 0.000 1.414 87 H HN 0.474 nan 8.280 nan 0.000 0.536 88 A N 0.204 122.940 122.820 -0.141 0.000 1.898 88 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 88 A C 1.447 178.768 177.584 -0.438 0.000 1.181 88 A CA 1.650 53.350 52.037 -0.561 0.000 0.620 88 A CB -0.186 18.514 19.000 -0.500 0.000 0.819 88 A HN 0.415 nan 8.150 nan 0.000 0.442 89 H N -1.277 117.704 119.070 -0.149 0.000 2.639 89 H HA 0.240 4.795 4.556 -0.002 0.000 0.267 89 H C 1.566 176.826 175.328 -0.114 0.000 0.958 89 H CA 0.944 56.920 56.048 -0.121 0.000 1.221 89 H CB 0.321 30.041 29.762 -0.070 0.000 1.446 89 H HN 0.457 nan 8.280 nan 0.000 0.512 90 K N 0.011 120.402 120.400 -0.014 0.000 2.324 90 K HA 0.210 4.529 4.320 -0.001 0.000 0.222 90 K C 2.127 178.671 176.600 -0.093 0.000 1.107 90 K CA -0.036 56.220 56.287 -0.051 0.000 0.873 90 K CB 0.164 32.630 32.500 -0.056 0.000 1.270 90 K HN 0.014 nan 8.250 nan 0.000 0.456 91 L N 0.914 122.054 121.223 -0.139 0.000 2.027 91 L HA -0.021 4.318 4.340 -0.001 0.000 0.206 91 L C 0.523 177.353 176.870 -0.067 0.000 1.074 91 L CA 0.830 55.583 54.840 -0.145 0.000 0.745 91 L CB -0.419 41.476 42.059 -0.273 0.000 0.898 91 L HN 0.307 nan 8.230 nan 0.000 0.433 92 R N -0.479 119.967 120.500 -0.089 0.000 3.336 92 R HA -0.130 4.210 4.340 -0.001 0.000 0.260 92 R C -0.643 175.709 176.300 0.087 0.000 1.032 92 R CA -0.189 55.847 56.100 -0.106 0.000 0.693 92 R CB -2.008 28.239 30.300 -0.089 0.000 1.134 92 R HN 0.103 nan 8.270 nan 0.000 0.433 93 V N 0.950 120.937 119.914 0.121 0.000 2.572 93 V HA 0.007 4.126 4.120 -0.001 0.000 0.291 93 V C 1.176 177.418 176.094 0.247 0.000 1.039 93 V CA -0.119 62.130 62.300 -0.085 0.000 1.055 93 V CB 1.217 32.822 31.823 -0.363 0.000 0.969 93 V HN 0.194 nan 8.190 nan 0.000 0.482 94 D N 6.168 126.675 120.400 0.178 0.000 2.425 94 D HA 0.075 4.714 4.640 -0.001 0.000 0.247 94 D C -1.632 174.782 176.300 0.190 0.000 1.147 94 D CA -1.307 52.841 54.000 0.246 0.000 0.879 94 D CB 1.974 42.910 40.800 0.227 0.000 1.179 94 D HN 0.267 nan 8.370 nan 0.000 0.456 95 P HA -0.153 nan 4.420 nan 0.000 0.220 95 P C 1.487 178.882 177.300 0.157 0.000 1.144 95 P CA 0.308 63.504 63.100 0.160 0.000 0.800 95 P CB 0.263 31.888 31.700 -0.126 0.000 0.772 96 V N 0.054 120.006 119.914 0.064 0.000 2.568 96 V HA -0.233 3.886 4.120 -0.001 0.000 0.253 96 V C 1.823 177.898 176.094 -0.031 0.000 1.072 96 V CA 1.896 64.201 62.300 0.009 0.000 1.084 96 V CB -0.965 30.858 31.823 -0.000 0.000 0.676 96 V HN 0.163 nan 8.190 nan 0.000 0.469 97 N N -0.380 118.286 118.700 -0.058 0.000 2.331 97 N HA -0.098 4.641 4.740 -0.001 0.000 0.180 97 N C 1.639 176.982 175.510 -0.278 0.000 1.019 97 N CA 1.478 54.413 53.050 -0.190 0.000 0.881 97 N CB -0.287 38.048 38.487 -0.253 0.000 0.972 97 N HN 0.547 nan 8.380 nan 0.000 0.435 98 F N 1.791 121.643 119.950 -0.163 0.000 2.216 98 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 98 F C 2.201 177.889 175.800 -0.187 0.000 1.085 98 F CA 0.988 58.877 58.000 -0.185 0.000 1.326 98 F CB -0.061 38.819 39.000 -0.200 0.000 1.027 98 F HN -0.117 nan 8.300 nan 0.000 0.497 99 K N 0.489 120.881 120.400 -0.014 0.000 2.097 99 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 99 K C 1.991 178.507 176.600 -0.140 0.000 1.049 99 K CA 1.116 57.359 56.287 -0.074 0.000 0.933 99 K CB -0.650 31.795 32.500 -0.093 0.000 0.717 99 K HN 0.242 nan 8.250 nan 0.000 0.442 100 L N -0.156 120.912 121.223 -0.259 0.000 2.056 100 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 100 L C 2.201 178.923 176.870 -0.248 0.000 1.078 100 L CA 0.598 55.178 54.840 -0.434 0.000 0.749 100 L CB -0.513 41.155 42.059 -0.652 0.000 0.901 100 L HN 0.131 nan 8.230 nan 0.000 0.433 101 L N -0.362 120.694 121.223 -0.279 0.000 2.046 101 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 101 L C 2.622 179.374 176.870 -0.196 0.000 1.077 101 L CA 1.679 56.313 54.840 -0.343 0.000 0.747 101 L CB -0.500 41.241 42.059 -0.530 0.000 0.896 101 L HN 0.068 nan 8.230 nan 0.000 0.432 102 S N -1.290 114.345 115.700 -0.108 0.000 2.370 102 S HA -0.302 4.167 4.470 -0.001 0.000 0.226 102 S C 1.951 176.567 174.600 0.026 0.000 1.033 102 S CA 1.576 59.758 58.200 -0.030 0.000 1.011 102 S CB -0.640 62.556 63.200 -0.006 0.000 0.852 102 S HN 0.770 nan 8.310 nan 0.000 0.457 103 H N 0.332 119.371 119.070 -0.050 0.000 2.353 103 H HA -0.032 4.523 4.556 -0.001 0.000 0.300 103 H C 2.079 177.415 175.328 0.014 0.000 1.090 103 H CA 1.750 57.802 56.048 0.007 0.000 1.327 103 H CB -0.677 29.092 29.762 0.012 0.000 1.383 103 H HN 0.375 nan 8.280 nan 0.000 0.508 104 C N -0.044 119.208 119.300 -0.080 0.000 2.446 104 C HA 0.025 4.484 4.460 -0.001 0.000 0.279 104 C C 2.903 177.798 174.990 -0.158 0.000 1.366 104 C CA 0.505 59.432 59.018 -0.151 0.000 1.763 104 C CB -1.060 26.637 27.740 -0.071 0.000 1.929 104 C HN 0.548 nan 8.230 nan 0.000 0.509 105 L N 0.084 121.240 121.223 -0.111 0.000 2.093 105 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 105 L C 2.538 179.391 176.870 -0.029 0.000 1.085 105 L CA 1.297 56.118 54.840 -0.031 0.000 0.755 105 L CB -0.419 41.666 42.059 0.043 0.000 0.904 105 L HN 0.363 nan 8.230 nan 0.000 0.435 106 L N -1.212 119.982 121.223 -0.049 0.000 2.046 106 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 106 L C 2.479 179.183 176.870 -0.277 0.000 1.077 106 L CA 0.861 55.665 54.840 -0.059 0.000 0.747 106 L CB -0.424 41.653 42.059 0.031 0.000 0.896 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.585 119.129 119.914 -0.333 0.000 2.407 107 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 107 V C 2.520 178.416 176.094 -0.329 0.000 1.055 107 V CA 2.265 64.346 62.300 -0.365 0.000 1.049 107 V CB -0.687 30.926 31.823 -0.350 0.000 0.662 107 V HN 0.487 nan 8.190 nan 0.000 0.455 108 T N 0.431 114.842 114.554 -0.238 0.000 2.737 108 T HA -0.081 4.269 4.350 -0.001 0.000 0.265 108 T C 1.880 176.434 174.700 -0.245 0.000 1.038 108 T CA 1.433 63.422 62.100 -0.186 0.000 1.144 108 T CB -0.252 68.561 68.868 -0.092 0.000 0.866 108 T HN 0.302 nan 8.240 nan 0.000 0.434 109 L N 0.837 121.915 121.223 -0.240 0.000 2.056 109 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 109 L C 3.107 179.710 176.870 -0.445 0.000 1.078 109 L CA 1.108 55.809 54.840 -0.231 0.000 0.749 109 L CB -0.790 41.258 42.059 -0.019 0.000 0.901 109 L HN 0.238 nan 8.230 nan 0.000 0.433 110 A N 0.387 122.687 122.820 -0.868 0.000 1.908 110 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 110 A C 2.475 179.726 177.584 -0.556 0.000 1.181 110 A CA 1.944 53.280 52.037 -1.169 0.000 0.627 110 A CB -0.672 17.538 19.000 -1.317 0.000 0.818 110 A HN 0.415 nan 8.150 nan 0.000 0.445 111 A N -2.360 120.177 122.820 -0.472 0.000 2.119 111 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 111 A C 1.884 179.165 177.584 -0.506 0.000 1.153 111 A CA 1.316 53.085 52.037 -0.448 0.000 0.692 111 A CB -0.544 18.166 19.000 -0.484 0.000 0.799 111 A HN 0.668 nan 8.150 nan 0.000 0.458 112 H N -1.645 117.226 119.070 -0.333 0.000 2.750 112 H HA 0.333 4.888 4.556 -0.001 0.000 0.263 112 H C -0.034 175.211 175.328 -0.138 0.000 0.964 112 H CA 0.312 56.185 56.048 -0.291 0.000 1.205 112 H CB 0.507 29.886 29.762 -0.637 0.000 1.454 112 H HN 0.290 nan 8.280 nan 0.000 0.503 113 L N 2.912 124.116 121.223 -0.032 0.000 2.784 113 L HA 0.195 4.535 4.340 -0.001 0.000 0.241 113 L C -1.669 175.239 176.870 0.063 0.000 1.352 113 L CA -1.227 53.643 54.840 0.050 0.000 0.911 113 L CB 1.307 43.425 42.059 0.098 0.000 1.227 113 L HN -0.062 nan 8.230 nan 0.000 0.501 114 P HA -0.208 nan 4.420 nan 0.000 0.215 114 P C 1.470 178.822 177.300 0.086 0.000 1.153 114 P CA 1.469 64.596 63.100 0.046 0.000 0.853 114 P CB 0.496 32.204 31.700 0.014 0.000 0.788 115 A N 0.121 122.985 122.820 0.074 0.000 1.897 115 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 115 A C 2.045 179.680 177.584 0.086 0.000 1.181 115 A CA 1.595 53.674 52.037 0.069 0.000 0.620 115 A CB -1.001 18.031 19.000 0.054 0.000 0.821 115 A HN 0.126 nan 8.150 nan 0.000 0.443 116 E N -1.446 118.820 120.200 0.111 0.000 2.385 116 E HA 0.105 4.454 4.350 -0.001 0.000 0.194 116 E C 0.283 176.975 176.600 0.152 0.000 1.013 116 E CA 0.004 56.472 56.400 0.114 0.000 0.866 116 E CB -0.118 29.652 29.700 0.117 0.000 0.832 116 E HN 0.520 nan 8.360 nan 0.000 0.500 117 F N 2.681 122.646 119.950 0.026 0.000 2.666 117 F HA 0.108 4.634 4.527 -0.001 0.000 0.362 117 F C 0.424 176.253 175.800 0.048 0.000 1.190 117 F CA -0.477 57.538 58.000 0.026 0.000 1.328 117 F CB -0.662 38.329 39.000 -0.015 0.000 1.682 117 F HN -0.188 nan 8.300 nan 0.000 0.623 118 T N 0.196 114.702 114.554 -0.080 0.000 2.788 118 T HA 0.234 4.583 4.350 -0.001 0.000 0.287 118 T C -1.510 173.090 174.700 -0.167 0.000 1.007 118 T CA -1.479 60.575 62.100 -0.076 0.000 1.005 118 T CB 1.120 69.970 68.868 -0.031 0.000 1.012 118 T HN 0.089 nan 8.240 nan 0.000 0.530 119 P HA -0.023 nan 4.420 nan 0.000 0.216 119 P C 1.579 178.811 177.300 -0.112 0.000 1.150 119 P CA 1.530 64.571 63.100 -0.097 0.000 0.837 119 P CB -0.308 31.357 31.700 -0.058 0.000 0.786 120 A N -0.930 121.842 122.820 -0.080 0.000 1.968 120 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 120 A C 2.281 179.830 177.584 -0.059 0.000 1.169 120 A CA 1.344 53.345 52.037 -0.061 0.000 0.638 120 A CB -1.483 17.494 19.000 -0.038 0.000 0.812 120 A HN 0.027 nan 8.150 nan 0.000 0.446 121 V N -0.628 119.236 119.914 -0.082 0.000 2.379 121 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 121 V C 2.348 178.384 176.094 -0.096 0.000 1.044 121 V CA 2.100 64.358 62.300 -0.070 0.000 1.036 121 V CB -1.043 30.747 31.823 -0.056 0.000 0.664 121 V HN 0.848 nan 8.190 nan 0.000 0.453 122 H N 0.428 119.230 119.070 -0.447 0.000 2.289 122 H HA -0.254 4.302 4.556 -0.001 0.000 0.296 122 H C 2.252 177.494 175.328 -0.143 0.000 1.091 122 H CA 1.701 57.451 56.048 -0.496 0.000 1.274 122 H CB 0.071 29.412 29.762 -0.701 0.000 1.364 122 H HN 0.421 nan 8.280 nan 0.000 0.490 123 A N -0.072 122.734 122.820 -0.024 0.000 1.902 123 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 123 A C 2.603 180.212 177.584 0.042 0.000 1.181 123 A CA 1.819 53.838 52.037 -0.030 0.000 0.623 123 A CB -0.757 18.204 19.000 -0.064 0.000 0.818 123 A HN 0.494 nan 8.150 nan 0.000 0.443 124 S N -0.356 115.368 115.700 0.040 0.000 2.383 124 S HA -0.033 4.437 4.470 -0.001 0.000 0.227 124 S C 1.804 176.478 174.600 0.124 0.000 1.026 124 S CA 1.271 59.509 58.200 0.062 0.000 0.981 124 S CB -0.376 62.843 63.200 0.032 0.000 0.818 124 S HN 0.499 nan 8.310 nan 0.000 0.472 125 L N 0.910 122.220 121.223 0.145 0.000 2.072 125 L HA -0.114 4.225 4.340 -0.001 0.000 0.205 125 L C 2.317 179.337 176.870 0.250 0.000 1.079 125 L CA 1.304 56.280 54.840 0.227 0.000 0.752 125 L CB -0.505 41.702 42.059 0.247 0.000 0.906 125 L HN 0.248 nan 8.230 nan 0.000 0.436 126 D N 0.201 120.731 120.400 0.216 0.000 2.104 126 D HA -0.202 4.438 4.640 -0.001 0.000 0.194 126 D C 2.161 178.529 176.300 0.113 0.000 0.994 126 D CA 1.356 55.462 54.000 0.177 0.000 0.830 126 D CB 0.181 41.091 40.800 0.183 0.000 0.959 126 D HN 0.105 nan 8.370 nan 0.000 0.452 127 K N -0.766 119.697 120.400 0.106 0.000 2.097 127 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 127 K C 2.047 178.693 176.600 0.076 0.000 1.049 127 K CA 0.907 57.236 56.287 0.071 0.000 0.933 127 K CB -0.328 32.213 32.500 0.069 0.000 0.717 127 K HN 0.220 nan 8.250 nan 0.000 0.442 128 F N 1.903 121.848 119.950 -0.008 0.000 2.102 128 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 128 F C 1.714 177.484 175.800 -0.050 0.000 1.105 128 F CA 1.343 59.323 58.000 -0.033 0.000 1.239 128 F CB -0.258 38.722 39.000 -0.033 0.000 0.991 128 F HN -0.128 nan 8.300 nan 0.000 0.474 129 L N -0.058 121.073 121.223 -0.154 0.000 2.141 129 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 129 L C 2.766 179.499 176.870 -0.228 0.000 1.094 129 L CA 0.987 55.671 54.840 -0.260 0.000 0.763 129 L CB -1.159 40.878 42.059 -0.037 0.000 0.908 129 L HN 0.262 nan 8.230 nan 0.000 0.437 130 A N -0.660 122.076 122.820 -0.139 0.000 1.969 130 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 130 A C 2.504 179.966 177.584 -0.204 0.000 1.169 130 A CA 1.898 53.848 52.037 -0.145 0.000 0.635 130 A CB -0.422 18.524 19.000 -0.089 0.000 0.810 130 A HN 0.362 nan 8.150 nan 0.000 0.445 131 S N -0.427 115.138 115.700 -0.225 0.000 2.355 131 S HA -0.111 4.359 4.470 -0.001 0.000 0.222 131 S C 1.914 176.330 174.600 -0.307 0.000 1.031 131 S CA 1.291 59.353 58.200 -0.230 0.000 0.993 131 S CB -0.471 62.623 63.200 -0.176 0.000 0.859 131 S HN 0.342 nan 8.310 nan 0.000 0.453 132 V N 1.988 121.635 119.914 -0.445 0.000 2.252 132 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 132 V C 2.459 178.333 176.094 -0.367 0.000 1.056 132 V CA 2.120 64.160 62.300 -0.434 0.000 1.022 132 V CB -1.004 30.479 31.823 -0.566 0.000 0.641 132 V HN 0.440 nan 8.190 nan 0.000 0.445 133 S N -0.657 114.830 115.700 -0.356 0.000 2.383 133 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 133 S C 2.046 176.322 174.600 -0.540 0.000 1.030 133 S CA 1.927 59.850 58.200 -0.462 0.000 1.002 133 S CB -0.463 62.563 63.200 -0.290 0.000 0.829 133 S HN 0.689 nan 8.310 nan 0.000 0.467 134 T N 1.917 116.245 114.554 -0.376 0.000 2.746 134 T HA -0.046 4.303 4.350 -0.001 0.000 0.267 134 T C 1.888 176.396 174.700 -0.320 0.000 1.039 134 T CA 1.160 63.062 62.100 -0.331 0.000 1.142 134 T CB -0.304 68.420 68.868 -0.241 0.000 0.866 134 T HN 0.195 nan 8.240 nan 0.000 0.444 135 V N 1.337 121.077 119.914 -0.290 0.000 2.548 135 V HA 0.001 4.121 4.120 -0.001 0.000 0.249 135 V C 2.358 178.296 176.094 -0.259 0.000 1.055 135 V CA 1.138 63.299 62.300 -0.232 0.000 1.065 135 V CB -0.520 31.191 31.823 -0.186 0.000 0.681 135 V HN 0.459 nan 8.190 nan 0.000 0.462 136 L N 0.684 121.685 121.223 -0.370 0.000 2.291 136 L HA -0.076 4.263 4.340 -0.001 0.000 0.214 136 L C 2.194 178.805 176.870 -0.431 0.000 1.120 136 L CA 1.823 56.425 54.840 -0.397 0.000 0.799 136 L CB -0.665 41.061 42.059 -0.554 0.000 0.925 136 L HN 0.581 nan 8.230 nan 0.000 0.446 137 T N -5.515 108.687 114.554 -0.586 0.000 3.092 137 T HA 0.042 4.391 4.350 -0.001 0.000 0.258 137 T C 1.531 176.015 174.700 -0.360 0.000 1.031 137 T CA 0.364 62.031 62.100 -0.721 0.000 0.925 137 T CB 0.150 68.408 68.868 -1.016 0.000 1.036 137 T HN 0.261 nan 8.240 nan 0.000 0.544 138 S N 1.050 116.625 115.700 -0.208 0.000 2.562 138 S HA 0.180 4.649 4.470 -0.001 0.000 0.221 138 S C 1.396 175.978 174.600 -0.031 0.000 0.975 138 S CA -0.193 57.932 58.200 -0.125 0.000 0.918 138 S CB -0.303 62.823 63.200 -0.124 0.000 0.772 138 S HN 0.522 nan 8.310 nan 0.000 0.531 139 K N -0.606 119.813 120.400 0.031 0.000 2.374 139 K HA 0.299 4.618 4.320 -0.001 0.000 0.202 139 K C 0.446 177.104 176.600 0.096 0.000 1.040 139 K CA -0.229 56.077 56.287 0.031 0.000 1.085 139 K CB 0.002 32.464 32.500 -0.063 0.000 0.873 139 K HN 0.171 nan 8.250 nan 0.000 0.539 140 Y N 1.400 121.648 120.300 -0.086 0.000 2.151 140 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 140 Y C 1.949 177.850 175.900 0.002 0.000 1.166 140 Y CA 1.497 59.574 58.100 -0.038 0.000 1.163 140 Y CB 0.097 38.537 38.460 -0.034 0.000 0.974 140 Y HN 0.008 nan 8.280 nan 0.000 0.511 141 R N -2.587 118.006 120.500 0.156 0.000 2.551 141 R HA 0.347 4.687 4.340 -0.001 0.000 0.202 141 R C 1.006 177.342 176.300 0.061 0.000 0.861 141 R CA 0.585 56.739 56.100 0.089 0.000 1.018 141 R CB 0.677 31.019 30.300 0.070 0.000 1.435 141 R HN 0.304 nan 8.270 nan 0.000 0.659 142 G N 1.309 110.136 108.800 0.046 0.000 2.660 142 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.215 142 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.215 142 G C 0.020 174.927 174.900 0.012 0.000 1.345 142 G CA -0.436 44.679 45.100 0.026 0.000 0.877 142 G HN 0.032 nan 8.290 nan 0.000 0.549 143 V N 0.119 120.038 119.914 0.009 0.000 3.843 143 V HA 0.362 4.481 4.120 -0.001 0.000 0.289 143 V C 1.572 177.679 176.094 0.022 0.000 1.065 143 V CA 0.213 62.517 62.300 0.008 0.000 1.079 143 V CB 0.280 32.107 31.823 0.006 0.000 1.192 143 V HN 0.720 nan 8.190 nan 0.000 0.464 144 L N 2.163 123.405 121.223 0.031 0.000 2.283 144 L HA 0.290 4.629 4.340 -0.001 0.000 0.287 144 L C 0.808 177.695 176.870 0.028 0.000 1.073 144 L CA 0.093 54.959 54.840 0.043 0.000 0.822 144 L CB 0.774 42.876 42.059 0.071 0.000 1.186 144 L HN 0.878 nan 8.230 nan 0.000 0.436 145 S N 3.423 119.136 115.700 0.023 0.000 2.596 145 S HA 0.231 4.700 4.470 -0.001 0.000 0.260 145 S C -1.734 172.872 174.600 0.010 0.000 1.336 145 S CA -0.975 57.234 58.200 0.015 0.000 0.993 145 S CB 0.710 63.918 63.200 0.013 0.000 0.923 145 S HN 0.405 nan 8.310 nan 0.000 0.567 146 P HA 0.054 nan 4.420 nan 0.000 0.218 146 P C 1.489 178.788 177.300 -0.002 0.000 1.149 146 P CA 1.591 64.691 63.100 0.001 0.000 0.817 146 P CB -0.278 31.422 31.700 0.000 0.000 0.785 147 A N 0.051 122.871 122.820 -0.000 0.000 1.902 147 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 147 A C 2.041 179.623 177.584 -0.003 0.000 1.181 147 A CA 1.915 53.950 52.037 -0.002 0.000 0.623 147 A CB -1.372 17.627 19.000 -0.002 0.000 0.818 147 A HN 0.076 nan 8.150 nan 0.000 0.443 148 D N -0.156 120.246 120.400 0.003 0.000 2.097 148 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 148 D C 1.918 178.210 176.300 -0.014 0.000 0.989 148 D CA 1.430 55.434 54.000 0.006 0.000 0.827 148 D CB -0.264 40.551 40.800 0.026 0.000 0.966 148 D HN 0.471 nan 8.370 nan 0.000 0.456 149 K N 0.017 120.408 120.400 -0.016 0.000 2.097 149 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 149 K C 2.167 178.736 176.600 -0.051 0.000 1.049 149 K CA 1.091 57.352 56.287 -0.044 0.000 0.933 149 K CB -0.072 32.414 32.500 -0.023 0.000 0.717 149 K HN 0.065 nan 8.250 nan 0.000 0.442 150 T N 1.370 115.908 114.554 -0.027 0.000 2.708 150 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 150 T C 1.558 176.249 174.700 -0.014 0.000 1.037 150 T CA 1.274 63.363 62.100 -0.018 0.000 1.146 150 T CB -0.251 68.613 68.868 -0.008 0.000 0.865 150 T HN 0.199 nan 8.240 nan 0.000 0.435 151 N N 0.998 119.691 118.700 -0.012 0.000 2.069 151 N HA -0.081 4.659 4.740 -0.001 0.000 0.191 151 N C 2.007 177.515 175.510 -0.003 0.000 1.031 151 N CA 0.860 53.910 53.050 -0.001 0.000 0.852 151 N CB -0.843 37.644 38.487 -0.001 0.000 1.018 151 N HN 0.196 nan 8.380 nan 0.000 0.423 152 V N 1.727 121.607 119.914 -0.058 0.000 2.295 152 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 152 V C 2.199 178.252 176.094 -0.069 0.000 1.049 152 V CA 1.549 63.769 62.300 -0.133 0.000 1.024 152 V CB -0.363 31.210 31.823 -0.418 0.000 0.648 152 V HN 0.331 nan 8.190 nan 0.000 0.447 153 K N 0.122 120.482 120.400 -0.067 0.000 2.097 153 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 153 K C 2.328 178.966 176.600 0.063 0.000 1.050 153 K CA 1.331 57.620 56.287 0.003 0.000 0.938 153 K CB -0.395 32.093 32.500 -0.019 0.000 0.718 153 K HN 0.471 nan 8.250 nan 0.000 0.442 154 A N 1.769 124.615 122.820 0.043 0.000 1.865 154 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 154 A C 2.413 180.049 177.584 0.086 0.000 1.191 154 A CA 2.018 54.089 52.037 0.055 0.000 0.623 154 A CB -0.748 18.275 19.000 0.038 0.000 0.826 154 A HN 0.333 nan 8.150 nan 0.000 0.444 155 A N -1.940 120.948 122.820 0.112 0.000 1.898 155 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 155 A C 2.137 179.832 177.584 0.185 0.000 1.181 155 A CA 1.269 53.398 52.037 0.152 0.000 0.620 155 A CB -0.792 18.323 19.000 0.191 0.000 0.819 155 A HN 0.827 nan 8.150 nan 0.000 0.442 156 W N 0.703 122.011 121.300 0.014 0.000 2.436 156 W HA -0.079 4.580 4.660 -0.002 0.000 0.284 156 W C 2.083 178.617 176.519 0.024 0.000 1.225 156 W CA 1.187 58.546 57.345 0.023 0.000 1.271 156 W CB -0.295 29.149 29.460 -0.027 0.000 1.114 156 W HN 0.411 nan 8.180 nan 0.000 0.559 157 G N 0.991 109.879 108.800 0.147 0.000 2.440 157 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.218 157 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.218 157 G C 1.427 176.320 174.900 -0.012 0.000 1.154 157 G CA 1.434 46.567 45.100 0.055 0.000 0.767 157 G HN 0.125 nan 8.290 nan 0.000 0.552 158 K N 0.320 120.726 120.400 0.010 0.000 2.148 158 K HA 0.037 4.356 4.320 -0.001 0.000 0.204 158 K C 2.484 179.074 176.600 -0.017 0.000 1.050 158 K CA 0.837 57.132 56.287 0.014 0.000 0.942 158 K CB -0.505 32.025 32.500 0.050 0.000 0.724 158 K HN 0.194 nan 8.250 nan 0.000 0.446 159 V N -0.040 119.795 119.914 -0.132 0.000 2.295 159 V HA -0.130 3.989 4.120 -0.001 0.000 0.246 159 V C 1.808 177.730 176.094 -0.286 0.000 1.049 159 V CA 1.644 63.789 62.300 -0.257 0.000 1.024 159 V CB -1.424 29.978 31.823 -0.701 0.000 0.648 159 V HN 0.681 nan 8.190 nan 0.000 0.447 160 G N 0.257 108.870 108.800 -0.312 0.000 2.651 160 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.315 160 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.315 160 G C 1.111 175.822 174.900 -0.315 0.000 1.258 160 G CA 0.837 45.792 45.100 -0.242 0.000 1.002 160 G HN 1.210 nan 8.290 nan 0.000 0.551 161 A N -0.891 121.699 122.820 -0.384 0.000 2.209 161 A HA 0.173 4.493 4.320 -0.001 0.000 0.212 161 A C 1.692 178.964 177.584 -0.519 0.000 1.158 161 A CA 1.799 53.593 52.037 -0.405 0.000 0.742 161 A CB -0.483 18.283 19.000 -0.390 0.000 0.790 161 A HN 0.715 nan 8.150 nan 0.000 0.472 162 H N -0.575 118.224 119.070 -0.453 0.000 2.547 162 H HA 0.249 4.805 4.556 -0.001 0.000 0.266 162 H C 2.204 177.040 175.328 -0.820 0.000 0.988 162 H CA 0.576 56.184 56.048 -0.732 0.000 1.147 162 H CB -0.270 28.773 29.762 -1.199 0.000 1.365 162 H HN 0.556 nan 8.280 nan 0.000 0.589 163 A N 1.205 123.746 122.820 -0.467 0.000 1.884 163 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 163 A C 2.801 180.315 177.584 -0.117 0.000 1.197 163 A CA 1.882 53.725 52.037 -0.324 0.000 0.637 163 A CB -1.217 17.689 19.000 -0.156 0.000 0.827 163 A HN 0.469 nan 8.150 nan 0.000 0.450 164 G N -0.968 107.783 108.800 -0.082 0.000 2.459 164 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 164 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 164 G C 1.480 176.381 174.900 0.003 0.000 1.183 164 G CA 1.152 46.248 45.100 -0.008 0.000 0.776 164 G HN 0.665 nan 8.290 nan 0.000 0.552 165 E N -0.658 119.504 120.200 -0.063 0.000 2.049 165 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 165 E C 2.289 178.973 176.600 0.140 0.000 1.007 165 E CA 1.313 57.714 56.400 0.002 0.000 0.809 165 E CB -0.189 29.472 29.700 -0.066 0.000 0.749 165 E HN 0.522 nan 8.360 nan 0.000 0.450 166 Y N -0.337 119.912 120.300 -0.086 0.000 2.314 166 Y HA 0.019 4.568 4.550 -0.001 0.000 0.293 166 Y C 2.403 178.325 175.900 0.036 0.000 1.129 166 Y CA 0.885 58.924 58.100 -0.101 0.000 1.201 166 Y CB -1.260 37.084 38.460 -0.194 0.000 0.999 166 Y HN 0.139 nan 8.280 nan 0.000 0.541 167 G N -0.045 108.904 108.800 0.248 0.000 2.446 167 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 167 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 167 G C 1.977 177.088 174.900 0.351 0.000 1.168 167 G CA 1.327 46.611 45.100 0.308 0.000 0.771 167 G HN 0.448 nan 8.290 nan 0.000 0.551 168 A N 0.537 123.499 122.820 0.237 0.000 1.930 168 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 168 A C 2.157 179.872 177.584 0.218 0.000 1.175 168 A CA 1.985 54.147 52.037 0.208 0.000 0.627 168 A CB -0.423 18.642 19.000 0.108 0.000 0.815 168 A HN 0.502 nan 8.150 nan 0.000 0.443 169 E N -0.073 120.239 120.200 0.187 0.000 2.106 169 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 169 E C 2.086 178.747 176.600 0.102 0.000 0.984 169 E CA 0.905 57.396 56.400 0.151 0.000 0.806 169 E CB -0.238 29.552 29.700 0.149 0.000 0.750 169 E HN 0.538 nan 8.360 nan 0.000 0.458 170 A N 0.534 123.413 122.820 0.098 0.000 1.877 170 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 170 A C 1.773 179.270 177.584 -0.144 0.000 1.186 170 A CA 1.399 53.418 52.037 -0.030 0.000 0.620 170 A CB -1.143 17.834 19.000 -0.038 0.000 0.822 170 A HN 0.491 nan 8.150 nan 0.000 0.443 171 W N -0.209 121.010 121.300 -0.135 0.000 2.355 171 W HA -0.099 4.561 4.660 -0.001 0.000 0.309 171 W C 2.326 178.618 176.519 -0.378 0.000 1.206 171 W CA 1.456 58.578 57.345 -0.372 0.000 1.284 171 W CB -0.358 28.912 29.460 -0.317 0.000 1.145 171 W HN 0.551 nan 8.180 nan 0.000 0.502 172 E N 0.550 120.834 120.200 0.140 0.000 2.097 172 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 172 E C 2.170 178.825 176.600 0.092 0.000 1.000 172 E CA 1.673 58.185 56.400 0.186 0.000 0.804 172 E CB -0.143 29.682 29.700 0.208 0.000 0.740 172 E HN 0.236 nan 8.360 nan 0.000 0.454 173 R N -0.218 120.288 120.500 0.010 0.000 2.081 173 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 173 R C 2.543 178.811 176.300 -0.054 0.000 1.131 173 R CA 1.705 57.784 56.100 -0.035 0.000 0.960 173 R CB -0.280 29.980 30.300 -0.067 0.000 0.856 173 R HN 0.351 nan 8.270 nan 0.000 0.436 174 M N -0.217 119.324 119.600 -0.099 0.000 2.132 174 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 174 M C 1.286 177.632 176.300 0.077 0.000 1.065 174 M CA 1.692 56.973 55.300 -0.032 0.000 1.122 174 M CB 0.035 32.466 32.600 -0.281 0.000 1.365 174 M HN 0.027 nan 8.290 nan 0.000 0.411 175 F N 0.599 120.618 119.950 0.116 0.000 2.234 175 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 175 F C 2.041 177.883 175.800 0.070 0.000 1.087 175 F CA 1.078 59.151 58.000 0.122 0.000 1.340 175 F CB -0.970 38.101 39.000 0.119 0.000 1.031 175 F HN 0.148 nan 8.300 nan 0.000 0.500 176 L N -1.467 119.873 121.223 0.194 0.000 2.095 176 L HA -0.142 4.197 4.340 -0.001 0.000 0.204 176 L C 2.330 179.174 176.870 -0.043 0.000 1.080 176 L CA 1.172 56.055 54.840 0.072 0.000 0.759 176 L CB -0.710 41.366 42.059 0.029 0.000 0.914 176 L HN -0.003 nan 8.230 nan 0.000 0.439 177 S N -0.871 114.716 115.700 -0.188 0.000 2.446 177 S HA 0.066 4.535 4.470 -0.001 0.000 0.225 177 S C 0.215 174.406 174.600 -0.682 0.000 1.016 177 S CA 0.639 58.518 58.200 -0.535 0.000 0.943 177 S CB 0.106 62.766 63.200 -0.901 0.000 0.786 177 S HN 0.168 nan 8.310 nan 0.000 0.508 178 F N 0.683 120.687 119.950 0.090 0.000 2.660 178 F HA 0.406 4.932 4.527 -0.002 0.000 0.352 178 F C -2.395 173.493 175.800 0.147 0.000 1.257 178 F CA -2.660 55.398 58.000 0.096 0.000 1.200 178 F CB 0.971 40.014 39.000 0.072 0.000 1.473 178 F HN -0.078 nan 8.300 nan 0.000 0.561 179 P HA -0.167 nan 4.420 nan 0.000 0.218 179 P C 1.798 179.235 177.300 0.227 0.000 1.146 179 P CA 1.701 64.928 63.100 0.212 0.000 0.813 179 P CB -0.071 31.709 31.700 0.133 0.000 0.778 180 T N -3.847 110.845 114.554 0.231 0.000 2.962 180 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 180 T C 1.667 176.537 174.700 0.284 0.000 1.088 180 T CA 1.806 64.027 62.100 0.203 0.000 1.127 180 T CB -1.760 67.210 68.868 0.169 0.000 0.883 180 T HN 0.235 nan 8.240 nan 0.000 0.493 181 T N -0.191 114.594 114.554 0.385 0.000 3.007 181 T HA 0.071 4.420 4.350 -0.001 0.000 0.270 181 T C 1.749 176.859 174.700 0.684 0.000 1.107 181 T CA 0.557 62.986 62.100 0.549 0.000 1.118 181 T CB -0.477 68.678 68.868 0.479 0.000 0.889 181 T HN 0.435 nan 8.240 nan 0.000 0.506 182 K N 1.292 121.965 120.400 0.455 0.000 2.362 182 K HA -0.050 4.269 4.320 -0.001 0.000 0.200 182 K C 2.519 179.248 176.600 0.215 0.000 1.046 182 K CA 1.482 57.911 56.287 0.237 0.000 0.952 182 K CB -0.372 32.160 32.500 0.052 0.000 0.753 182 K HN 0.691 nan 8.250 nan 0.000 0.466 183 T N -1.904 112.743 114.554 0.155 0.000 3.007 183 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 183 T C 1.439 176.048 174.700 -0.152 0.000 1.107 183 T CA 0.853 62.920 62.100 -0.055 0.000 1.118 183 T CB -0.310 68.433 68.868 -0.208 0.000 0.889 183 T HN 0.198 nan 8.240 nan 0.000 0.506 184 Y N 0.088 120.445 120.300 0.094 0.000 2.490 184 Y HA 0.416 4.966 4.550 -0.001 0.000 0.281 184 Y C 0.282 175.902 175.900 -0.466 0.000 1.174 184 Y CA -0.780 57.220 58.100 -0.165 0.000 1.295 184 Y CB 0.019 38.357 38.460 -0.203 0.000 1.062 184 Y HN 0.226 nan 8.280 nan 0.000 0.522 185 F N 0.391 120.367 119.950 0.044 0.000 2.577 185 F HA 0.340 4.866 4.527 -0.001 0.000 0.342 185 F C -1.845 173.911 175.800 -0.075 0.000 1.479 185 F CA -2.321 55.582 58.000 -0.162 0.000 1.110 185 F CB 0.696 39.419 39.000 -0.462 0.000 1.306 185 F HN -0.121 nan 8.300 nan 0.000 0.554 186 P HA -0.165 nan 4.420 nan 0.000 0.226 186 P C 1.037 178.459 177.300 0.203 0.000 1.153 186 P CA 1.445 64.626 63.100 0.135 0.000 0.777 186 P CB -0.094 31.645 31.700 0.064 0.000 0.794 187 H N -2.928 116.162 119.070 0.034 0.000 2.539 187 H HA 0.226 4.781 4.556 -0.001 0.000 0.269 187 H C -0.004 175.535 175.328 0.352 0.000 0.980 187 H CA -0.766 55.361 56.048 0.131 0.000 1.152 187 H CB -0.763 29.062 29.762 0.106 0.000 1.407 187 H HN -0.012 nan 8.280 nan 0.000 0.564 188 F N 1.759 121.579 119.950 -0.217 0.000 2.425 188 F HA 0.246 4.773 4.527 -0.001 0.000 0.331 188 F C 0.596 176.327 175.800 -0.116 0.000 1.085 188 F CA -1.969 55.905 58.000 -0.210 0.000 1.028 188 F CB 1.310 40.168 39.000 -0.237 0.000 1.177 188 F HN -0.014 nan 8.300 nan 0.000 0.487 189 D N 2.669 123.095 120.400 0.043 0.000 2.339 189 D HA 0.153 4.792 4.640 -0.001 0.000 0.256 189 D C 0.338 176.628 176.300 -0.018 0.000 1.214 189 D CA 0.286 54.282 54.000 -0.007 0.000 0.877 189 D CB 0.629 41.401 40.800 -0.046 0.000 1.111 189 D HN 0.490 nan 8.370 nan 0.000 0.478 190 L N 2.719 123.929 121.223 -0.021 0.000 2.769 190 L HA 0.091 4.430 4.340 -0.001 0.000 0.240 190 L C 0.982 177.865 176.870 0.023 0.000 1.163 190 L CA -0.318 54.496 54.840 -0.045 0.000 0.962 190 L CB -0.048 41.899 42.059 -0.188 0.000 1.258 190 L HN 0.277 nan 8.230 nan 0.000 0.513 191 S N -1.813 113.900 115.700 0.021 0.000 2.584 191 S HA 0.027 4.496 4.470 -0.001 0.000 0.270 191 S C 0.105 174.757 174.600 0.087 0.000 1.346 191 S CA -0.487 57.747 58.200 0.056 0.000 1.018 191 S CB 0.498 63.720 63.200 0.037 0.000 0.899 191 S HN 0.288 nan 8.310 nan 0.000 0.542 192 H N 0.687 119.776 119.070 0.032 0.000 3.094 192 H HA 0.354 4.909 4.556 -0.001 0.000 0.320 192 H C 1.609 176.950 175.328 0.021 0.000 1.000 192 H CA 1.537 57.607 56.048 0.036 0.000 1.413 192 H CB -0.338 29.442 29.762 0.030 0.000 1.405 192 H HN 1.174 nan 8.280 nan 0.000 0.586 193 G N 3.027 111.493 108.800 -0.556 0.000 2.179 193 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 193 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 193 G C 0.505 175.289 174.900 -0.193 0.000 0.977 193 G CA 0.483 45.326 45.100 -0.429 0.000 0.641 193 G HN 0.958 nan 8.290 nan 0.000 0.533 194 S N 0.489 116.110 115.700 -0.131 0.000 2.575 194 S HA 0.444 4.913 4.470 -0.001 0.000 0.295 194 S C 1.902 176.419 174.600 -0.139 0.000 1.267 194 S CA 0.763 58.894 58.200 -0.115 0.000 1.074 194 S CB 0.791 63.936 63.200 -0.092 0.000 0.829 194 S HN 1.725 nan 8.310 nan 0.000 0.497 195 A N 4.647 127.379 122.820 -0.148 0.000 2.070 195 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 195 A C 2.125 179.569 177.584 -0.233 0.000 1.159 195 A CA 1.527 53.470 52.037 -0.156 0.000 0.656 195 A CB -0.459 18.462 19.000 -0.132 0.000 0.800 195 A HN 0.950 nan 8.150 nan 0.000 0.453 196 Q N -0.748 118.843 119.800 -0.349 0.000 2.123 196 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 196 Q C 2.030 177.717 176.000 -0.522 0.000 0.966 196 Q CA 1.447 56.850 55.803 -0.667 0.000 0.845 196 Q CB -0.184 27.850 28.738 -1.172 0.000 0.907 196 Q HN 0.503 nan 8.270 nan 0.000 0.439 197 V N 1.266 121.021 119.914 -0.265 0.000 2.453 197 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 197 V C 2.014 178.047 176.094 -0.103 0.000 1.048 197 V CA 1.542 63.791 62.300 -0.085 0.000 1.049 197 V CB -0.411 31.460 31.823 0.081 0.000 0.672 197 V HN 0.277 nan 8.190 nan 0.000 0.457 198 K N 0.488 120.828 120.400 -0.100 0.000 2.057 198 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 198 K C 2.268 178.821 176.600 -0.078 0.000 1.049 198 K CA 1.607 57.854 56.287 -0.066 0.000 0.931 198 K CB -0.656 31.803 32.500 -0.069 0.000 0.714 198 K HN 0.553 nan 8.250 nan 0.000 0.440 199 G N 1.163 109.892 108.800 -0.118 0.000 2.408 199 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 199 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 199 G C 1.511 176.362 174.900 -0.082 0.000 1.150 199 G CA 0.659 45.705 45.100 -0.090 0.000 0.776 199 G HN 0.238 nan 8.290 nan 0.000 0.542 200 Q N 0.790 120.502 119.800 -0.148 0.000 2.050 200 Q HA 0.058 4.397 4.340 -0.001 0.000 0.202 200 Q C 2.580 178.407 176.000 -0.288 0.000 0.980 200 Q CA 2.152 57.804 55.803 -0.251 0.000 0.840 200 Q CB -1.056 27.396 28.738 -0.476 0.000 0.898 200 Q HN 0.281 nan 8.270 nan 0.000 0.424 201 G N 0.395 109.056 108.800 -0.232 0.000 2.440 201 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.218 201 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.218 201 G C 1.484 176.460 174.900 0.128 0.000 1.154 201 G CA 1.245 46.386 45.100 0.068 0.000 0.767 201 G HN 0.451 nan 8.290 nan 0.000 0.552 202 K N 0.538 120.974 120.400 0.059 0.000 2.097 202 K HA 0.035 4.354 4.320 -0.001 0.000 0.205 202 K C 2.389 179.051 176.600 0.104 0.000 1.050 202 K CA 1.324 57.657 56.287 0.077 0.000 0.938 202 K CB -0.192 32.328 32.500 0.033 0.000 0.718 202 K HN 0.222 nan 8.250 nan 0.000 0.442 203 K N -0.064 120.385 120.400 0.082 0.000 2.032 203 K HA -0.119 4.200 4.320 -0.001 0.000 0.209 203 K C 1.908 178.608 176.600 0.166 0.000 1.048 203 K CA 1.753 58.105 56.287 0.108 0.000 0.927 203 K CB -0.210 32.344 32.500 0.091 0.000 0.712 203 K HN -0.035 nan 8.250 nan 0.000 0.441 204 V N 0.865 120.910 119.914 0.218 0.000 2.358 204 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 204 V C 2.230 178.502 176.094 0.295 0.000 1.047 204 V CA 1.999 64.483 62.300 0.307 0.000 1.035 204 V CB -0.676 31.460 31.823 0.521 0.000 0.658 204 V HN 0.402 nan 8.190 nan 0.000 0.452 205 A N -0.083 122.926 122.820 0.315 0.000 1.933 205 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 205 A C 1.971 179.767 177.584 0.353 0.000 1.175 205 A CA 2.060 54.331 52.037 0.390 0.000 0.628 205 A CB -0.617 18.576 19.000 0.321 0.000 0.814 205 A HN 0.530 nan 8.150 nan 0.000 0.444 206 D N 0.047 120.589 120.400 0.236 0.000 2.117 206 D HA -0.035 4.604 4.640 -0.001 0.000 0.197 206 D C 2.230 178.632 176.300 0.169 0.000 0.987 206 D CA 1.481 55.596 54.000 0.191 0.000 0.829 206 D CB -0.418 40.462 40.800 0.132 0.000 0.961 206 D HN 0.420 nan 8.370 nan 0.000 0.460 207 A N 0.500 123.413 122.820 0.155 0.000 1.902 207 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 207 A C 2.354 179.987 177.584 0.081 0.000 1.181 207 A CA 0.926 53.031 52.037 0.113 0.000 0.623 207 A CB -0.779 18.293 19.000 0.120 0.000 0.818 207 A HN 0.216 nan 8.150 nan 0.000 0.443 208 L N -0.797 120.478 121.223 0.086 0.000 2.083 208 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 208 L C 2.746 179.498 176.870 -0.195 0.000 1.083 208 L CA 1.656 56.455 54.840 -0.068 0.000 0.752 208 L CB -0.779 41.199 42.059 -0.136 0.000 0.899 208 L HN 0.336 nan 8.230 nan 0.000 0.433 209 T N -0.607 113.974 114.554 0.044 0.000 2.759 209 T HA -0.193 4.157 4.350 -0.001 0.000 0.269 209 T C 1.722 176.472 174.700 0.083 0.000 1.042 209 T CA 1.660 63.848 62.100 0.146 0.000 1.140 209 T CB -0.301 68.804 68.868 0.395 0.000 0.864 209 T HN 0.294 nan 8.240 nan 0.000 0.455 210 N N 1.526 120.290 118.700 0.107 0.000 2.142 210 N HA -0.006 4.734 4.740 -0.001 0.000 0.186 210 N C 1.933 177.544 175.510 0.169 0.000 1.023 210 N CA 1.571 54.710 53.050 0.148 0.000 0.852 210 N CB -0.516 38.026 38.487 0.093 0.000 0.998 210 N HN 0.354 nan 8.380 nan 0.000 0.424 211 A N 0.105 122.981 122.820 0.094 0.000 1.930 211 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 211 A C 2.472 180.164 177.584 0.180 0.000 1.175 211 A CA 1.474 53.591 52.037 0.134 0.000 0.627 211 A CB -0.835 18.215 19.000 0.083 0.000 0.815 211 A HN 0.169 nan 8.150 nan 0.000 0.443 212 V N -0.203 119.736 119.914 0.042 0.000 2.343 212 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 212 V C 2.977 179.041 176.094 -0.050 0.000 1.051 212 V CA 1.946 64.157 62.300 -0.148 0.000 1.036 212 V CB -1.034 30.540 31.823 -0.416 0.000 0.654 212 V HN 0.606 nan 8.190 nan 0.000 0.451 213 A N -1.851 120.978 122.820 0.014 0.000 2.066 213 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 213 A C 1.668 179.165 177.584 -0.145 0.000 1.157 213 A CA 0.989 53.006 52.037 -0.033 0.000 0.670 213 A CB -0.427 18.578 19.000 0.008 0.000 0.804 213 A HN 0.699 nan 8.150 nan 0.000 0.453 214 H N -1.099 117.980 119.070 0.016 0.000 2.490 214 H HA 0.190 4.745 4.556 -0.001 0.000 0.285 214 H C 1.229 176.576 175.328 0.032 0.000 1.127 214 H CA 0.094 56.155 56.048 0.021 0.000 0.993 214 H CB 0.529 30.303 29.762 0.021 0.000 1.653 214 H HN 0.240 nan 8.280 nan 0.000 0.557 215 V N 0.497 120.470 119.914 0.098 0.000 2.828 215 V HA -0.216 3.903 4.120 -0.001 0.000 0.260 215 V C 0.761 176.908 176.094 0.088 0.000 1.101 215 V CA 2.077 64.446 62.300 0.114 0.000 1.123 215 V CB -0.022 31.831 31.823 0.049 0.000 0.704 215 V HN 0.393 nan 8.190 nan 0.000 0.493 216 D N -1.064 119.373 120.400 0.062 0.000 2.367 216 D HA 0.059 4.698 4.640 -0.001 0.000 0.207 216 D C 0.694 177.027 176.300 0.055 0.000 1.034 216 D CA 0.496 54.524 54.000 0.046 0.000 0.861 216 D CB 0.278 41.093 40.800 0.026 0.000 0.943 216 D HN 0.350 nan 8.370 nan 0.000 0.515 217 D N -0.233 120.220 120.400 0.088 0.000 2.945 217 D HA 0.186 4.825 4.640 -0.001 0.000 0.366 217 D C 1.040 177.383 176.300 0.070 0.000 1.352 217 D CA -0.088 53.961 54.000 0.083 0.000 0.810 217 D CB 0.032 40.902 40.800 0.117 0.000 1.170 217 D HN -0.021 nan 8.370 nan 0.000 0.461 218 M N 0.101 119.731 119.600 0.051 0.000 2.108 218 M HA -0.053 4.427 4.480 -0.001 0.000 0.261 218 M C -0.872 175.409 176.300 -0.031 0.000 1.066 218 M CA 1.784 57.092 55.300 0.012 0.000 1.107 218 M CB -0.678 31.918 32.600 -0.007 0.000 1.356 218 M HN 0.063 nan 8.290 nan 0.000 0.406 219 P HA -0.124 nan 4.420 nan 0.000 0.216 219 P C 0.713 177.990 177.300 -0.038 0.000 1.150 219 P CA 1.320 64.395 63.100 -0.042 0.000 0.837 219 P CB -0.162 31.517 31.700 -0.035 0.000 0.786 220 N N -0.391 118.291 118.700 -0.031 0.000 2.207 220 N HA -0.065 4.674 4.740 -0.001 0.000 0.182 220 N C 1.640 177.102 175.510 -0.079 0.000 1.020 220 N CA 1.193 54.220 53.050 -0.038 0.000 0.858 220 N CB -0.784 37.691 38.487 -0.021 0.000 0.991 220 N HN -0.097 nan 8.380 nan 0.000 0.427 221 A N 0.196 122.940 122.820 -0.126 0.000 1.972 221 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 221 A C 1.851 179.358 177.584 -0.129 0.000 1.169 221 A CA 0.907 52.802 52.037 -0.237 0.000 0.635 221 A CB -0.497 18.276 19.000 -0.378 0.000 0.810 221 A HN 0.375 nan 8.150 nan 0.000 0.446 222 L N -0.907 120.268 121.223 -0.079 0.000 2.607 222 L HA 0.077 4.416 4.340 -0.001 0.000 0.228 222 L C 2.336 179.191 176.870 -0.025 0.000 1.123 222 L CA 0.515 55.326 54.840 -0.048 0.000 0.890 222 L CB -0.086 41.935 42.059 -0.063 0.000 1.103 222 L HN 0.428 nan 8.230 nan 0.000 0.468 223 S N 1.066 116.750 115.700 -0.027 0.000 2.374 223 S HA -0.258 4.211 4.470 -0.001 0.000 0.227 223 S C 2.135 176.745 174.600 0.016 0.000 1.037 223 S CA 1.828 60.023 58.200 -0.008 0.000 1.024 223 S CB 0.102 63.296 63.200 -0.010 0.000 0.861 223 S HN 0.527 nan 8.310 nan 0.000 0.456 224 A N 0.650 123.482 122.820 0.021 0.000 1.968 224 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 224 A C 2.155 179.781 177.584 0.070 0.000 1.169 224 A CA 0.930 52.991 52.037 0.040 0.000 0.638 224 A CB -0.488 18.532 19.000 0.032 0.000 0.812 224 A HN 0.571 nan 8.150 nan 0.000 0.446 225 L N -1.216 120.060 121.223 0.088 0.000 2.179 225 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 225 L C 2.828 179.841 176.870 0.238 0.000 1.096 225 L CA 1.166 56.118 54.840 0.186 0.000 0.779 225 L CB -0.336 41.824 42.059 0.168 0.000 0.922 225 L HN 0.455 nan 8.230 nan 0.000 0.443 226 S N -0.089 115.668 115.700 0.095 0.000 2.356 226 S HA -0.201 4.268 4.470 -0.001 0.000 0.223 226 S C 1.567 176.185 174.600 0.030 0.000 1.032 226 S CA 1.575 59.807 58.200 0.053 0.000 1.005 226 S CB -0.130 63.064 63.200 -0.010 0.000 0.867 226 S HN 0.395 nan 8.310 nan 0.000 0.449 227 D N 1.045 121.458 120.400 0.021 0.000 2.104 227 D HA -0.107 4.532 4.640 -0.001 0.000 0.194 227 D C 1.906 178.190 176.300 -0.026 0.000 0.994 227 D CA 1.008 55.008 54.000 0.001 0.000 0.830 227 D CB -0.612 40.243 40.800 0.093 0.000 0.959 227 D HN 0.341 nan 8.370 nan 0.000 0.452 228 L N 0.265 121.509 121.223 0.036 0.000 2.046 228 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 228 L C 2.021 178.834 176.870 -0.095 0.000 1.077 228 L CA 1.920 56.750 54.840 -0.018 0.000 0.747 228 L CB -0.544 41.502 42.059 -0.021 0.000 0.896 228 L HN 0.051 nan 8.230 nan 0.000 0.432 229 H N -0.883 118.188 119.070 0.002 0.000 2.389 229 H HA 0.065 4.620 4.556 -0.001 0.000 0.299 229 H C 2.152 177.354 175.328 -0.210 0.000 1.081 229 H CA 1.408 57.487 56.048 0.052 0.000 1.345 229 H CB -0.242 29.692 29.762 0.287 0.000 1.393 229 H HN 0.500 nan 8.280 nan 0.000 0.520 230 A N 0.046 122.683 122.820 -0.306 0.000 1.929 230 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 230 A C 1.394 178.577 177.584 -0.669 0.000 1.176 230 A CA 1.547 53.043 52.037 -0.903 0.000 0.628 230 A CB -0.094 18.424 19.000 -0.803 0.000 0.816 230 A HN 0.437 nan 8.150 nan 0.000 0.444 231 H N -1.513 117.438 119.070 -0.199 0.000 2.729 231 H HA 0.261 4.816 4.556 -0.001 0.000 0.263 231 H C 1.449 176.705 175.328 -0.120 0.000 0.961 231 H CA 0.853 56.815 56.048 -0.143 0.000 1.217 231 H CB 0.377 30.086 29.762 -0.088 0.000 1.447 231 H HN 0.496 nan 8.280 nan 0.000 0.496 232 K N 0.015 120.396 120.400 -0.031 0.000 2.324 232 K HA 0.222 4.541 4.320 -0.001 0.000 0.222 232 K C 2.030 178.578 176.600 -0.087 0.000 1.107 232 K CA -0.009 56.245 56.287 -0.054 0.000 0.873 232 K CB 0.431 32.896 32.500 -0.059 0.000 1.270 232 K HN -0.062 nan 8.250 nan 0.000 0.456 233 L N 0.915 122.060 121.223 -0.129 0.000 2.027 233 L HA -0.019 4.320 4.340 -0.001 0.000 0.206 233 L C 0.463 177.317 176.870 -0.027 0.000 1.074 233 L CA 0.834 55.603 54.840 -0.117 0.000 0.745 233 L CB -0.393 41.529 42.059 -0.228 0.000 0.898 233 L HN 0.287 nan 8.230 nan 0.000 0.433 234 R N -0.390 120.078 120.500 -0.054 0.000 3.267 234 R HA -0.125 4.214 4.340 -0.001 0.000 0.254 234 R C -0.723 175.689 176.300 0.186 0.000 0.993 234 R CA -0.228 55.846 56.100 -0.043 0.000 0.670 234 R CB -1.917 28.355 30.300 -0.045 0.000 1.125 234 R HN 0.088 nan 8.270 nan 0.000 0.434 235 V N 1.318 121.367 119.914 0.225 0.000 2.521 235 V HA -0.009 4.111 4.120 -0.001 0.000 0.286 235 V C 1.203 177.483 176.094 0.310 0.000 1.034 235 V CA -0.040 62.280 62.300 0.033 0.000 1.045 235 V CB 1.176 32.868 31.823 -0.219 0.000 0.974 235 V HN 0.222 nan 8.190 nan 0.000 0.480 236 D N 6.877 127.440 120.400 0.271 0.000 2.493 236 D HA 0.020 4.659 4.640 -0.001 0.000 0.240 236 D C -1.572 174.838 176.300 0.183 0.000 1.142 236 D CA -1.081 53.075 54.000 0.259 0.000 0.872 236 D CB 1.853 42.793 40.800 0.234 0.000 1.173 236 D HN 0.279 nan 8.370 nan 0.000 0.467 237 P HA -0.148 nan 4.420 nan 0.000 0.221 237 P C 1.517 178.892 177.300 0.125 0.000 1.145 237 P CA 0.277 63.426 63.100 0.082 0.000 0.795 237 P CB 0.215 31.794 31.700 -0.202 0.000 0.775 238 V N 0.223 120.165 119.914 0.048 0.000 2.469 238 V HA -0.263 3.857 4.120 -0.001 0.000 0.251 238 V C 1.832 177.908 176.094 -0.029 0.000 1.064 238 V CA 1.996 64.296 62.300 -0.000 0.000 1.066 238 V CB -0.995 30.823 31.823 -0.009 0.000 0.667 238 V HN 0.160 nan 8.190 nan 0.000 0.461 239 N N -0.487 118.186 118.700 -0.045 0.000 2.331 239 N HA -0.102 4.637 4.740 -0.001 0.000 0.180 239 N C 1.652 176.999 175.510 -0.272 0.000 1.019 239 N CA 1.595 54.534 53.050 -0.185 0.000 0.881 239 N CB -0.282 38.042 38.487 -0.272 0.000 0.972 239 N HN 0.563 nan 8.380 nan 0.000 0.435 240 F N 1.776 121.625 119.950 -0.168 0.000 2.171 240 F HA -0.070 4.456 4.527 -0.002 0.000 0.300 240 F C 2.321 178.017 175.800 -0.173 0.000 1.090 240 F CA 1.006 58.898 58.000 -0.180 0.000 1.293 240 F CB -0.096 38.786 39.000 -0.195 0.000 1.013 240 F HN -0.101 nan 8.300 nan 0.000 0.486 241 K N 0.298 120.699 120.400 0.002 0.000 2.147 241 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 241 K C 1.937 178.470 176.600 -0.111 0.000 1.049 241 K CA 1.009 57.263 56.287 -0.055 0.000 0.936 241 K CB -0.311 32.142 32.500 -0.078 0.000 0.722 241 K HN 0.260 nan 8.250 nan 0.000 0.446 242 L N 0.115 121.206 121.223 -0.221 0.000 2.027 242 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 242 L C 2.287 179.063 176.870 -0.157 0.000 1.074 242 L CA 0.635 55.272 54.840 -0.338 0.000 0.745 242 L CB -0.478 41.255 42.059 -0.544 0.000 0.898 242 L HN 0.162 nan 8.230 nan 0.000 0.433 243 L N -0.555 120.524 121.223 -0.239 0.000 2.083 243 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 243 L C 2.576 179.349 176.870 -0.162 0.000 1.083 243 L CA 1.608 56.256 54.840 -0.320 0.000 0.752 243 L CB -0.407 41.337 42.059 -0.526 0.000 0.899 243 L HN 0.067 nan 8.230 nan 0.000 0.433 244 S N -1.277 114.380 115.700 -0.071 0.000 2.370 244 S HA -0.278 4.191 4.470 -0.001 0.000 0.226 244 S C 1.933 176.574 174.600 0.069 0.000 1.033 244 S CA 1.492 59.696 58.200 0.007 0.000 1.011 244 S CB -0.601 62.614 63.200 0.024 0.000 0.852 244 S HN 0.782 nan 8.310 nan 0.000 0.457 245 H N 0.333 119.401 119.070 -0.004 0.000 2.357 245 H HA -0.017 4.538 4.556 -0.001 0.000 0.301 245 H C 2.092 177.446 175.328 0.043 0.000 1.082 245 H CA 1.707 57.785 56.048 0.049 0.000 1.342 245 H CB -0.705 29.099 29.762 0.069 0.000 1.389 245 H HN 0.357 nan 8.280 nan 0.000 0.511 246 C N 0.039 119.301 119.300 -0.064 0.000 2.435 246 C HA -0.007 4.452 4.460 -0.001 0.000 0.279 246 C C 2.910 177.810 174.990 -0.151 0.000 1.321 246 C CA 0.637 59.562 59.018 -0.154 0.000 1.752 246 C CB -1.087 26.605 27.740 -0.080 0.000 1.959 246 C HN 0.557 nan 8.230 nan 0.000 0.500 247 L N 0.097 121.266 121.223 -0.091 0.000 2.017 247 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 247 L C 2.569 179.429 176.870 -0.018 0.000 1.073 247 L CA 1.389 56.222 54.840 -0.011 0.000 0.745 247 L CB -0.529 41.571 42.059 0.068 0.000 0.894 247 L HN 0.359 nan 8.230 nan 0.000 0.432 248 L N -1.022 120.187 121.223 -0.023 0.000 2.012 248 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 248 L C 2.514 179.216 176.870 -0.281 0.000 1.073 248 L CA 1.063 55.882 54.840 -0.035 0.000 0.748 248 L CB -0.517 41.585 42.059 0.072 0.000 0.891 248 L HN 0.092 nan 8.230 nan 0.000 0.431 249 V N -0.700 119.016 119.914 -0.330 0.000 2.343 249 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 249 V C 2.527 178.419 176.094 -0.337 0.000 1.051 249 V CA 2.293 64.370 62.300 -0.373 0.000 1.036 249 V CB -0.765 30.840 31.823 -0.365 0.000 0.654 249 V HN 0.489 nan 8.190 nan 0.000 0.451 250 T N 0.522 114.932 114.554 -0.240 0.000 2.708 250 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 250 T C 1.889 176.444 174.700 -0.241 0.000 1.037 250 T CA 1.551 63.542 62.100 -0.181 0.000 1.146 250 T CB -0.294 68.522 68.868 -0.088 0.000 0.865 250 T HN 0.304 nan 8.240 nan 0.000 0.435 251 L N 0.784 121.860 121.223 -0.246 0.000 2.046 251 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 251 L C 3.094 179.679 176.870 -0.474 0.000 1.077 251 L CA 1.257 55.948 54.840 -0.248 0.000 0.747 251 L CB -0.776 41.261 42.059 -0.037 0.000 0.896 251 L HN 0.248 nan 8.230 nan 0.000 0.432 252 A N 0.194 122.473 122.820 -0.903 0.000 1.940 252 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 252 A C 2.446 179.708 177.584 -0.536 0.000 1.176 252 A CA 1.771 53.122 52.037 -1.142 0.000 0.631 252 A CB -0.626 17.580 19.000 -1.323 0.000 0.814 252 A HN 0.414 nan 8.150 nan 0.000 0.446 253 A N -2.345 120.200 122.820 -0.459 0.000 2.168 253 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 253 A C 1.781 179.047 177.584 -0.530 0.000 1.152 253 A CA 1.228 53.002 52.037 -0.440 0.000 0.716 253 A CB -0.510 18.212 19.000 -0.463 0.000 0.794 253 A HN 0.672 nan 8.150 nan 0.000 0.465 254 H N -2.074 116.773 119.070 -0.372 0.000 3.046 254 H HA 0.348 4.904 4.556 -0.001 0.000 0.262 254 H C -0.312 174.894 175.328 -0.203 0.000 1.044 254 H CA 0.139 55.973 56.048 -0.356 0.000 1.209 254 H CB 0.621 29.950 29.762 -0.722 0.000 1.507 254 H HN 0.284 nan 8.280 nan 0.000 0.507 255 L N 3.184 124.364 121.223 -0.072 0.000 2.637 255 L HA 0.198 4.537 4.340 -0.001 0.000 0.241 255 L C -1.610 175.280 176.870 0.034 0.000 1.398 255 L CA -1.339 53.509 54.840 0.013 0.000 0.895 255 L CB 1.658 43.761 42.059 0.073 0.000 1.183 255 L HN -0.058 nan 8.230 nan 0.000 0.497 256 P HA -0.226 nan 4.420 nan 0.000 0.216 256 P C 1.380 178.718 177.300 0.064 0.000 1.153 256 P CA 1.538 64.650 63.100 0.019 0.000 0.858 256 P CB 0.486 32.180 31.700 -0.009 0.000 0.789 257 A N 0.026 122.879 122.820 0.055 0.000 1.897 257 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 257 A C 2.132 179.764 177.584 0.079 0.000 1.181 257 A CA 1.519 53.591 52.037 0.057 0.000 0.620 257 A CB -1.037 17.988 19.000 0.042 0.000 0.821 257 A HN 0.092 nan 8.150 nan 0.000 0.443 258 E N -1.241 119.020 120.200 0.102 0.000 2.216 258 E HA 0.041 4.391 4.350 -0.001 0.000 0.192 258 E C 0.313 177.006 176.600 0.155 0.000 0.988 258 E CA 0.228 56.696 56.400 0.114 0.000 0.834 258 E CB -0.180 29.593 29.700 0.121 0.000 0.772 258 E HN 0.519 nan 8.360 nan 0.000 0.479 259 F N 2.310 122.272 119.950 0.020 0.000 2.669 259 F HA 0.119 4.646 4.527 -0.001 0.000 0.353 259 F C 0.393 176.219 175.800 0.043 0.000 1.192 259 F CA -0.505 57.508 58.000 0.021 0.000 1.317 259 F CB -0.609 38.378 39.000 -0.023 0.000 1.652 259 F HN -0.206 nan 8.300 nan 0.000 0.608 260 T N 0.120 114.629 114.554 -0.075 0.000 2.813 260 T HA 0.221 4.570 4.350 -0.001 0.000 0.297 260 T C -1.512 173.093 174.700 -0.158 0.000 1.036 260 T CA -1.495 60.562 62.100 -0.072 0.000 1.044 260 T CB 1.245 70.095 68.868 -0.030 0.000 0.993 260 T HN 0.093 nan 8.240 nan 0.000 0.535 261 P HA -0.074 nan 4.420 nan 0.000 0.216 261 P C 1.665 178.902 177.300 -0.105 0.000 1.153 261 P CA 1.729 64.780 63.100 -0.081 0.000 0.858 261 P CB -0.340 31.334 31.700 -0.044 0.000 0.789 262 A N -0.891 121.884 122.820 -0.076 0.000 1.930 262 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 262 A C 2.337 179.883 177.584 -0.063 0.000 1.175 262 A CA 1.674 53.675 52.037 -0.060 0.000 0.627 262 A CB -1.588 17.390 19.000 -0.037 0.000 0.815 262 A HN 0.055 nan 8.150 nan 0.000 0.443 263 V N -0.721 119.140 119.914 -0.088 0.000 2.453 263 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 263 V C 2.334 178.364 176.094 -0.108 0.000 1.048 263 V CA 2.004 64.260 62.300 -0.074 0.000 1.049 263 V CB -0.961 30.827 31.823 -0.057 0.000 0.672 263 V HN 0.852 nan 8.190 nan 0.000 0.457 264 H N 0.464 119.259 119.070 -0.458 0.000 2.289 264 H HA -0.231 4.325 4.556 -0.001 0.000 0.296 264 H C 2.258 177.496 175.328 -0.151 0.000 1.091 264 H CA 1.619 57.355 56.048 -0.520 0.000 1.274 264 H CB 0.099 29.425 29.762 -0.726 0.000 1.364 264 H HN 0.419 nan 8.280 nan 0.000 0.490 265 A N 0.040 122.827 122.820 -0.055 0.000 1.902 265 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 265 A C 2.588 180.189 177.584 0.029 0.000 1.181 265 A CA 1.825 53.830 52.037 -0.053 0.000 0.623 265 A CB -0.685 18.268 19.000 -0.079 0.000 0.818 265 A HN 0.504 nan 8.150 nan 0.000 0.443 266 S N -0.292 115.428 115.700 0.034 0.000 2.383 266 S HA -0.014 4.456 4.470 -0.001 0.000 0.227 266 S C 1.805 176.481 174.600 0.126 0.000 1.026 266 S CA 1.185 59.421 58.200 0.061 0.000 0.981 266 S CB -0.369 62.850 63.200 0.031 0.000 0.818 266 S HN 0.501 nan 8.310 nan 0.000 0.472 267 L N 1.050 122.363 121.223 0.149 0.000 2.056 267 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 267 L C 2.359 179.386 176.870 0.262 0.000 1.078 267 L CA 1.410 56.395 54.840 0.241 0.000 0.749 267 L CB -0.508 41.714 42.059 0.272 0.000 0.901 267 L HN 0.270 nan 8.230 nan 0.000 0.433 268 D N 0.062 120.595 120.400 0.223 0.000 2.117 268 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 268 D C 2.172 178.545 176.300 0.121 0.000 0.987 268 D CA 1.280 55.391 54.000 0.185 0.000 0.829 268 D CB 0.203 41.111 40.800 0.181 0.000 0.961 268 D HN 0.087 nan 8.370 nan 0.000 0.460 269 K N -0.782 119.685 120.400 0.112 0.000 2.057 269 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 269 K C 2.020 178.678 176.600 0.097 0.000 1.049 269 K CA 0.959 57.294 56.287 0.081 0.000 0.931 269 K CB -0.348 32.199 32.500 0.077 0.000 0.714 269 K HN 0.187 nan 8.250 nan 0.000 0.440 270 F N 1.873 121.825 119.950 0.003 0.000 2.095 270 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 270 F C 1.703 177.485 175.800 -0.031 0.000 1.104 270 F CA 1.429 59.417 58.000 -0.019 0.000 1.232 270 F CB -0.257 38.732 39.000 -0.018 0.000 0.987 270 F HN -0.100 nan 8.300 nan 0.000 0.475 271 L N -0.339 120.826 121.223 -0.096 0.000 2.156 271 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 271 L C 2.723 179.472 176.870 -0.202 0.000 1.095 271 L CA 0.913 55.620 54.840 -0.221 0.000 0.770 271 L CB -1.065 40.986 42.059 -0.013 0.000 0.914 271 L HN 0.237 nan 8.230 nan 0.000 0.439 272 A N -0.540 122.207 122.820 -0.121 0.000 1.930 272 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 272 A C 2.496 179.972 177.584 -0.181 0.000 1.175 272 A CA 1.894 53.856 52.037 -0.126 0.000 0.627 272 A CB -0.440 18.516 19.000 -0.074 0.000 0.815 272 A HN 0.371 nan 8.150 nan 0.000 0.443 273 S N -0.317 115.266 115.700 -0.195 0.000 2.368 273 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 273 S C 1.878 176.308 174.600 -0.283 0.000 1.029 273 S CA 1.316 59.392 58.200 -0.206 0.000 0.988 273 S CB -0.498 62.612 63.200 -0.151 0.000 0.838 273 S HN 0.330 nan 8.310 nan 0.000 0.462 274 V N 1.925 121.591 119.914 -0.413 0.000 2.287 274 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 274 V C 2.476 178.370 176.094 -0.333 0.000 1.053 274 V CA 1.986 64.041 62.300 -0.408 0.000 1.027 274 V CB -0.934 30.569 31.823 -0.534 0.000 0.646 274 V HN 0.437 nan 8.190 nan 0.000 0.447 275 S N -0.621 114.890 115.700 -0.316 0.000 2.382 275 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 275 S C 2.066 176.371 174.600 -0.491 0.000 1.027 275 S CA 1.922 59.879 58.200 -0.405 0.000 0.991 275 S CB -0.394 62.657 63.200 -0.249 0.000 0.823 275 S HN 0.689 nan 8.310 nan 0.000 0.469 276 T N 1.951 116.298 114.554 -0.345 0.000 2.746 276 T HA -0.045 4.304 4.350 -0.001 0.000 0.267 276 T C 1.938 176.462 174.700 -0.294 0.000 1.039 276 T CA 1.141 63.057 62.100 -0.308 0.000 1.142 276 T CB -0.368 68.365 68.868 -0.224 0.000 0.866 276 T HN 0.179 nan 8.240 nan 0.000 0.444 277 V N 1.649 121.406 119.914 -0.261 0.000 2.343 277 V HA -0.107 4.013 4.120 -0.001 0.000 0.247 277 V C 2.441 178.391 176.094 -0.239 0.000 1.051 277 V CA 1.454 63.629 62.300 -0.209 0.000 1.036 277 V CB -0.620 31.099 31.823 -0.173 0.000 0.654 277 V HN 0.465 nan 8.190 nan 0.000 0.451 278 L N 0.561 121.576 121.223 -0.347 0.000 2.275 278 L HA -0.094 4.245 4.340 -0.001 0.000 0.215 278 L C 2.246 178.877 176.870 -0.399 0.000 1.119 278 L CA 1.839 56.454 54.840 -0.375 0.000 0.790 278 L CB -0.751 40.992 42.059 -0.527 0.000 0.919 278 L HN 0.596 nan 8.230 nan 0.000 0.443 279 T N -5.327 108.891 114.554 -0.559 0.000 3.092 279 T HA 0.026 4.375 4.350 -0.001 0.000 0.258 279 T C 1.758 176.289 174.700 -0.282 0.000 1.031 279 T CA 0.394 62.109 62.100 -0.642 0.000 0.925 279 T CB 0.167 68.440 68.868 -0.990 0.000 1.036 279 T HN 0.294 nan 8.240 nan 0.000 0.544 280 S N 1.758 117.352 115.700 -0.177 0.000 2.442 280 S HA 0.003 4.472 4.470 -0.001 0.000 0.236 280 S C 1.592 176.183 174.600 -0.014 0.000 1.007 280 S CA 0.342 58.480 58.200 -0.103 0.000 0.965 280 S CB -0.347 62.792 63.200 -0.101 0.000 0.773 280 S HN 0.337 nan 8.310 nan 0.000 0.504 281 K N -0.192 120.233 120.400 0.042 0.000 2.455 281 K HA 0.249 4.568 4.320 -0.001 0.000 0.206 281 K C 0.148 176.784 176.600 0.059 0.000 1.027 281 K CA -0.208 56.102 56.287 0.039 0.000 1.113 281 K CB -0.036 32.455 32.500 -0.015 0.000 0.850 281 K HN 0.390 nan 8.250 nan 0.000 0.503 282 Y N 1.164 121.401 120.300 -0.106 0.000 2.242 282 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 282 Y C 1.135 177.034 175.900 -0.002 0.000 1.137 282 Y CA 1.165 59.222 58.100 -0.071 0.000 1.181 282 Y CB 0.318 38.743 38.460 -0.058 0.000 0.989 282 Y HN -0.028 nan 8.280 nan 0.000 0.527 283 R N 0.000 120.592 120.500 0.153 0.000 2.786 283 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 283 R CA 0.000 56.157 56.100 0.095 0.000 0.921 283 R CB 0.000 30.345 30.300 0.074 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535