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 2b9p_1_E DATA FIRST_RESID 38 DATA SEQUENCE VQGFAGYKAG MTXXXXXXXX XXXPREGMET VPVTVIETPP MRAVALRAYE DATA SEQUENCE XXXXXQRPLT EVWTDEFHSE LDRTLXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXSDRLDHA LDIVEDGGEH DATA SEQUENCE AMNXIFRAGE YADVAGVTKG KGTQGPVKRW GVQKRKGKHA RQGWRRRIGN DATA SEQUENCE LGPWNPSRVR STVPQQGQTG YHQRTELNKR LIDIGEGXXX XXXXXXXXXX DATA SEQUENCE XXXGPYTLVK GSVPGPDKRL VPFFRXAVRP NDQ 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.037 176.094 -0.096 0.000 1.182 38 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 38 V CB 0.000 31.837 31.823 0.024 0.000 1.184 39 Q N 1.017 120.735 119.800 -0.136 0.000 2.391 39 Q HA 0.060 4.400 4.340 -0.000 0.000 0.351 39 Q C 0.559 176.335 176.000 -0.373 0.000 1.308 39 Q CA 1.947 57.632 55.803 -0.196 0.000 1.007 39 Q CB -1.065 27.602 28.738 -0.118 0.000 1.115 39 Q HN 1.631 nan 8.270 nan 0.000 0.302 40 G N 1.201 109.533 108.800 -0.780 0.000 1.930 40 G HA2 0.279 4.239 3.960 -0.000 0.000 0.054 40 G HA3 0.279 4.239 3.960 -0.000 0.000 0.054 40 G C -1.228 172.050 174.900 -2.703 0.000 0.902 40 G CA -0.312 43.873 45.100 -1.526 0.000 1.168 40 G HN 1.031 nan 8.290 nan 0.000 0.383 41 F N -0.567 119.207 119.950 -0.293 0.000 2.680 41 F HA 0.565 5.092 4.527 -0.000 0.000 0.314 41 F C -0.110 175.343 175.800 -0.578 0.000 1.055 41 F CA -0.362 57.320 58.000 -0.530 0.000 0.918 41 F CB 0.254 38.638 39.000 -1.027 0.000 1.363 41 F HN 1.923 nan 8.300 nan 0.000 0.501 42 A N 1.179 124.083 122.820 0.139 0.000 2.549 42 A HA 0.939 5.259 4.320 -0.000 0.000 0.291 42 A C -0.723 176.975 177.584 0.189 0.000 1.034 42 A CA -0.083 52.184 52.037 0.384 0.000 0.655 42 A CB 1.145 20.264 19.000 0.199 0.000 1.299 42 A HN 2.217 nan 8.150 nan 0.000 0.427 43 G N -0.943 107.883 108.800 0.043 0.000 2.588 43 G HA2 0.584 4.544 3.960 -0.000 0.000 0.281 43 G HA3 0.584 4.544 3.960 -0.000 0.000 0.281 43 G C -1.849 173.141 174.900 0.150 0.000 1.223 43 G CA -0.294 44.827 45.100 0.035 0.000 0.871 43 G HN 0.899 nan 8.290 nan 0.000 0.492 44 Y N 0.501 120.742 120.300 -0.099 0.000 2.650 44 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 44 Y C 0.563 176.427 175.900 -0.059 0.000 1.082 44 Y CA -1.262 56.789 58.100 -0.081 0.000 1.171 44 Y CB 1.445 39.876 38.460 -0.050 0.000 1.326 44 Y HN 0.226 nan 8.280 nan 0.000 0.513 45 K N 1.020 121.415 120.400 -0.009 0.000 2.349 45 K HA 0.409 4.729 4.320 -0.000 0.000 0.288 45 K C 0.294 176.878 176.600 -0.026 0.000 1.058 45 K CA 0.165 56.425 56.287 -0.045 0.000 0.953 45 K CB 1.154 33.601 32.500 -0.087 0.000 0.997 45 K HN 0.780 nan 8.250 nan 0.000 0.477 46 A N 3.402 126.187 122.820 -0.058 0.000 1.835 46 A HA 0.263 4.583 4.320 -0.000 0.000 0.213 46 A C 0.949 178.485 177.584 -0.080 0.000 1.210 46 A CA 1.479 53.455 52.037 -0.102 0.000 0.605 46 A CB -0.256 18.654 19.000 -0.149 0.000 0.860 46 A HN 0.862 nan 8.150 nan 0.000 0.447 47 G N -2.299 106.460 108.800 -0.068 0.000 2.359 47 G HA2 0.468 4.428 3.960 -0.000 0.000 0.293 47 G HA3 0.468 4.428 3.960 -0.000 0.000 0.293 47 G C -0.654 174.216 174.900 -0.050 0.000 1.300 47 G CA -0.289 44.778 45.100 -0.054 0.000 0.888 47 G HN 1.123 nan 8.290 nan 0.000 0.541 48 M N -0.725 118.851 119.600 -0.040 0.000 2.644 48 M HA 0.957 5.437 4.480 -0.000 0.000 0.304 48 M C -0.113 176.168 176.300 -0.031 0.000 1.215 48 M CA -0.177 55.102 55.300 -0.035 0.000 0.871 48 M CB 2.505 35.088 32.600 -0.029 0.000 1.740 48 M HN 1.912 nan 8.290 nan 0.000 0.464 62 R N 1.440 121.933 120.500 -0.012 0.000 1.094 62 R HA 0.068 4.408 4.340 -0.000 0.000 0.425 62 R C -0.009 176.286 176.300 -0.009 0.000 1.354 62 R CA 1.056 57.150 56.100 -0.010 0.000 1.170 62 R CB -1.262 29.031 30.300 -0.011 0.000 3.409 62 R HN 0.941 nan 8.270 nan 0.000 0.505 63 E N -0.436 119.760 120.200 -0.007 0.000 2.976 63 E HA -0.196 4.154 4.350 -0.000 0.000 0.267 63 E C 0.749 177.346 176.600 -0.005 0.000 1.370 63 E CA 1.935 58.332 56.400 -0.006 0.000 1.716 63 E CB -1.737 27.960 29.700 -0.006 0.000 1.988 63 E HN 1.875 nan 8.360 nan 0.000 0.551 64 G N -0.499 108.298 108.800 -0.005 0.000 2.527 64 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.262 64 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.262 64 G C 0.629 175.527 174.900 -0.003 0.000 1.153 64 G CA 1.831 46.928 45.100 -0.004 0.000 0.954 64 G HN 1.155 nan 8.290 nan 0.000 0.552 65 M N -0.281 119.318 119.600 -0.002 0.000 2.195 65 M HA 0.333 4.813 4.480 -0.000 0.000 0.243 65 M C 1.950 178.249 176.300 -0.001 0.000 1.313 65 M CA 1.759 57.059 55.300 -0.001 0.000 1.077 65 M CB -0.323 32.277 32.600 0.000 0.000 1.664 65 M HN 0.623 nan 8.290 nan 0.000 0.584 66 E N 0.756 120.956 120.200 -0.000 0.000 2.364 66 E HA 0.190 4.540 4.350 -0.000 0.000 0.196 66 E C -0.435 176.164 176.600 -0.002 0.000 0.990 66 E CA 0.843 57.243 56.400 -0.000 0.000 0.886 66 E CB 0.340 30.041 29.700 0.001 0.000 0.866 66 E HN 0.542 nan 8.360 nan 0.000 0.493 67 T N -2.132 112.421 114.554 -0.003 0.000 0.616 67 T HA -0.025 4.325 4.350 -0.000 0.000 0.772 67 T C -0.714 173.983 174.700 -0.005 0.000 0.996 67 T CA -0.660 61.438 62.100 -0.004 0.000 4.055 67 T CB -0.612 68.254 68.868 -0.004 0.000 2.299 67 T HN 0.037 nan 8.240 nan 0.000 0.399 68 V N 2.330 122.240 119.914 -0.008 0.000 2.966 68 V HA 0.699 4.819 4.120 -0.000 0.000 0.288 68 V C -2.637 173.449 176.094 -0.013 0.000 1.380 68 V CA -1.251 61.043 62.300 -0.009 0.000 0.966 68 V CB 2.825 34.642 31.823 -0.010 0.000 1.115 68 V HN 1.069 nan 8.190 nan 0.000 0.436 69 P HA 0.685 nan 4.420 nan 0.000 0.300 69 P C -0.841 176.446 177.300 -0.021 0.000 1.326 69 P CA -0.244 62.846 63.100 -0.016 0.000 0.844 69 P CB 2.478 34.169 31.700 -0.014 0.000 0.992 70 V N 1.685 121.585 119.914 -0.024 0.000 5.994 70 V HA 0.703 4.823 4.120 -0.000 0.000 0.290 70 V C 0.069 176.145 176.094 -0.032 0.000 1.597 70 V CA -0.083 62.199 62.300 -0.029 0.000 0.696 70 V CB 1.363 33.166 31.823 -0.033 0.000 1.436 70 V HN 0.832 nan 8.190 nan 0.000 0.409 71 T N -0.825 113.706 114.554 -0.037 0.000 2.977 71 T HA 0.546 4.896 4.350 -0.000 0.000 0.345 71 T C -1.140 173.530 174.700 -0.051 0.000 1.562 71 T CA -0.222 61.852 62.100 -0.043 0.000 1.090 71 T CB 1.021 69.865 68.868 -0.041 0.000 1.383 71 T HN 1.285 nan 8.240 nan 0.000 0.484 72 V N 0.498 120.375 119.914 -0.062 0.000 2.716 72 V HA 0.913 5.033 4.120 -0.000 0.000 0.304 72 V C -0.901 175.146 176.094 -0.077 0.000 1.053 72 V CA -0.955 61.301 62.300 -0.073 0.000 0.984 72 V CB 0.997 32.755 31.823 -0.109 0.000 1.021 72 V HN 0.923 nan 8.190 nan 0.000 0.467 73 I N 3.155 123.696 120.570 -0.048 0.000 2.571 73 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 73 I C -0.471 175.782 176.117 0.226 0.000 1.115 73 I CA -1.113 60.180 61.300 -0.012 0.000 1.045 73 I CB 1.758 39.686 38.000 -0.120 0.000 1.238 73 I HN 0.935 nan 8.210 nan 0.000 0.424 74 E N 3.874 124.240 120.200 0.277 0.000 2.197 74 E HA 0.743 5.093 4.350 -0.000 0.000 0.281 74 E C -0.946 175.877 176.600 0.371 0.000 0.995 74 E CA -0.642 56.292 56.400 0.891 0.000 0.808 74 E CB 2.006 32.030 29.700 0.541 0.000 1.093 74 E HN 0.540 nan 8.360 nan 0.000 0.394 75 T N 3.976 118.536 114.554 0.011 0.000 3.976 75 T HA 0.120 4.470 4.350 -0.000 0.000 0.365 75 T C -2.633 171.951 174.700 -0.194 0.000 0.833 75 T CA -0.690 61.370 62.100 -0.067 0.000 0.982 75 T CB 1.021 69.916 68.868 0.046 0.000 1.266 75 T HN 0.345 nan 8.240 nan 0.000 0.441 76 P HA 0.377 nan 4.420 nan 0.000 0.313 76 P C -2.708 174.551 177.300 -0.069 0.000 1.419 76 P CA 0.157 63.161 63.100 -0.160 0.000 0.842 76 P CB -0.742 30.866 31.700 -0.153 0.000 2.041 77 P HA 0.308 nan 4.420 nan 0.000 0.241 77 P C 0.010 177.189 177.300 -0.203 0.000 1.696 77 P CA -0.365 62.667 63.100 -0.113 0.000 1.175 77 P CB 0.198 31.788 31.700 -0.183 0.000 1.551 78 M N 3.119 122.686 119.600 -0.055 0.000 3.698 78 M HA 0.062 4.542 4.480 -0.000 0.000 0.183 78 M C 0.694 176.967 176.300 -0.045 0.000 1.633 78 M CA 0.578 55.873 55.300 -0.008 0.000 1.740 78 M CB -1.585 31.073 32.600 0.095 0.000 1.191 78 M HN 0.438 nan 8.290 nan 0.000 0.535 79 R N 0.183 120.457 120.500 -0.377 0.000 3.411 79 R HA -0.174 4.166 4.340 -0.000 0.000 0.632 79 R C -0.174 176.336 176.300 0.350 0.000 0.241 79 R CA 1.107 57.012 56.100 -0.324 0.000 1.943 79 R CB -0.605 29.687 30.300 -0.013 0.000 0.855 79 R HN 0.685 nan 8.270 nan 0.000 0.627 80 A N 0.268 123.478 122.820 0.650 0.000 2.410 80 A HA 0.491 4.811 4.320 -0.000 0.000 0.289 80 A C -0.567 177.166 177.584 0.249 0.000 1.200 80 A CA -0.462 51.923 52.037 0.581 0.000 0.751 80 A CB 1.151 20.362 19.000 0.353 0.000 1.161 80 A HN 0.629 nan 8.150 nan 0.000 0.459 81 V N 1.436 121.480 119.914 0.216 0.000 2.304 81 V HA 0.688 4.808 4.120 -0.000 0.000 0.262 81 V C 0.753 176.758 176.094 -0.149 0.000 1.061 81 V CA 0.157 62.552 62.300 0.158 0.000 0.872 81 V CB -0.979 31.155 31.823 0.519 0.000 1.077 81 V HN 2.689 nan 8.190 nan 0.000 0.480 82 A N 4.326 127.018 122.820 -0.214 0.000 5.585 82 A HA -0.117 4.203 4.320 -0.000 0.000 0.295 82 A C -0.001 177.475 177.584 -0.181 0.000 1.985 82 A CA 1.528 53.399 52.037 -0.276 0.000 0.716 82 A CB -1.535 17.170 19.000 -0.491 0.000 1.237 82 A HN 1.806 nan 8.150 nan 0.000 0.371 83 L N -2.119 118.984 121.223 -0.201 0.000 3.285 83 L HA 0.273 4.613 4.340 -0.000 0.000 0.232 83 L C -0.559 176.195 176.870 -0.194 0.000 0.996 83 L CA -1.208 53.537 54.840 -0.159 0.000 1.046 83 L CB 1.079 43.065 42.059 -0.121 0.000 1.549 83 L HN 0.786 nan 8.230 nan 0.000 0.427 84 R N 1.963 122.348 120.500 -0.191 0.000 2.316 84 R HA 0.752 5.092 4.340 -0.000 0.000 0.314 84 R C -0.353 175.721 176.300 -0.377 0.000 1.069 84 R CA 0.003 55.927 56.100 -0.293 0.000 0.959 84 R CB 0.844 31.014 30.300 -0.217 0.000 0.987 84 R HN 0.677 nan 8.270 nan 0.000 0.446 85 A N 3.232 125.697 122.820 -0.593 0.000 2.565 85 A HA 0.419 4.739 4.320 -0.000 0.000 0.298 85 A C -1.379 175.846 177.584 -0.599 0.000 1.062 85 A CA -0.737 50.993 52.037 -0.511 0.000 0.723 85 A CB 0.794 19.663 19.000 -0.218 0.000 1.282 85 A HN 0.648 nan 8.150 nan 0.000 0.400 86 Y N 0.714 121.000 120.300 -0.023 0.000 2.681 86 Y HA 0.321 4.871 4.550 -0.000 0.000 0.267 86 Y C 0.684 176.574 175.900 -0.017 0.000 1.166 86 Y CA -0.624 57.465 58.100 -0.019 0.000 1.209 86 Y CB -0.393 38.058 38.460 -0.015 0.000 1.161 86 Y HN 0.759 nan 8.280 nan 0.000 0.534 94 R N -0.353 120.164 120.500 0.029 0.000 4.217 94 R HA 0.219 4.559 4.340 -0.000 0.000 0.251 94 R C -2.933 173.400 176.300 0.055 0.000 0.929 94 R CA -1.103 55.017 56.100 0.034 0.000 0.710 94 R CB 0.400 30.713 30.300 0.021 0.000 1.905 94 R HN -0.178 nan 8.270 nan 0.000 0.380 95 P HA 0.299 nan 4.420 nan 0.000 0.284 95 P C -1.007 176.310 177.300 0.029 0.000 1.343 95 P CA 0.289 63.430 63.100 0.068 0.000 0.826 95 P CB 0.381 32.115 31.700 0.056 0.000 0.956 96 L N 3.656 124.881 121.223 0.003 0.000 2.381 96 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 96 L C 1.199 177.971 176.870 -0.163 0.000 0.997 96 L CA -0.225 54.569 54.840 -0.078 0.000 0.818 96 L CB 2.627 44.628 42.059 -0.097 0.000 1.310 96 L HN 0.391 nan 8.230 nan 0.000 0.416 97 T N -1.219 113.239 114.554 -0.160 0.000 3.714 97 T HA 0.155 4.505 4.350 -0.000 0.000 0.244 97 T C -0.473 174.102 174.700 -0.209 0.000 0.900 97 T CA -0.414 61.575 62.100 -0.185 0.000 1.114 97 T CB 0.425 69.243 68.868 -0.083 0.000 1.072 97 T HN 0.412 nan 8.240 nan 0.000 0.379 98 E N 1.626 121.706 120.200 -0.200 0.000 2.218 98 E HA 0.762 5.112 4.350 -0.000 0.000 0.263 98 E C -0.962 175.273 176.600 -0.609 0.000 0.879 98 E CA -0.835 55.319 56.400 -0.409 0.000 0.762 98 E CB 2.777 32.399 29.700 -0.129 0.000 1.166 98 E HN 0.377 nan 8.360 nan 0.000 0.415 99 V N 1.446 120.823 119.914 -0.894 0.000 3.369 99 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 99 V C -1.059 174.272 176.094 -1.272 0.000 1.184 99 V CA -0.877 60.974 62.300 -0.747 0.000 1.013 99 V CB 1.120 32.739 31.823 -0.339 0.000 1.230 99 V HN 0.814 nan 8.190 nan 0.000 0.464 100 W N -0.467 120.883 121.300 0.083 0.000 2.272 100 W HA 0.332 4.992 4.660 0.000 0.000 0.286 100 W C -0.114 176.466 176.519 0.102 0.000 1.052 100 W CA -0.441 56.997 57.345 0.155 0.000 1.017 100 W CB 0.574 30.170 29.460 0.227 0.000 0.874 100 W HN 0.500 nan 8.180 nan 0.000 0.264 101 T N -1.511 113.140 114.554 0.160 0.000 3.855 101 T HA 0.188 4.538 4.350 -0.000 0.000 0.306 101 T C 0.089 174.712 174.700 -0.129 0.000 1.575 101 T CA -0.510 61.608 62.100 0.028 0.000 1.214 101 T CB -0.343 68.513 68.868 -0.020 0.000 1.262 101 T HN 0.163 nan 8.240 nan 0.000 0.883 102 D N 2.885 123.175 120.400 -0.183 0.000 3.968 102 D HA -0.116 4.524 4.640 -0.000 0.000 0.171 102 D C 0.739 176.599 176.300 -0.733 0.000 1.016 102 D CA 1.210 54.724 54.000 -0.811 0.000 0.663 102 D CB 0.256 40.931 40.800 -0.209 0.000 1.137 102 D HN 0.807 nan 8.370 nan 0.000 0.571 103 E N 0.294 119.831 120.200 -1.106 0.000 2.694 103 E HA 0.048 4.398 4.350 -0.000 0.000 0.142 103 E C -0.034 176.353 176.600 -0.355 0.000 0.861 103 E CA -0.234 55.874 56.400 -0.487 0.000 1.387 103 E CB -0.224 29.306 29.700 -0.284 0.000 0.989 103 E HN 0.318 nan 8.360 nan 0.000 0.462 104 F N 0.752 120.726 119.950 0.039 0.000 2.005 104 F HA 0.210 4.737 4.527 -0.000 0.000 0.202 104 F C 2.006 177.795 175.800 -0.019 0.000 0.814 104 F CA 0.103 58.123 58.000 0.033 0.000 1.157 104 F CB -0.536 38.519 39.000 0.092 0.000 2.099 104 F HN -0.095 nan 8.300 nan 0.000 0.599 105 H N -0.763 118.460 119.070 0.254 0.000 3.797 105 H HA 0.071 4.627 4.556 -0.000 0.000 0.247 105 H C 1.577 176.962 175.328 0.094 0.000 1.242 105 H CA 1.816 57.934 56.048 0.115 0.000 1.312 105 H CB -0.238 29.565 29.762 0.069 0.000 1.817 105 H HN 0.419 nan 8.280 nan 0.000 1.084 106 S N -1.863 113.988 115.700 0.251 0.000 2.612 106 S HA 0.079 4.549 4.470 -0.000 0.000 0.278 106 S C 1.091 175.748 174.600 0.095 0.000 1.082 106 S CA 0.057 58.338 58.200 0.135 0.000 1.185 106 S CB 0.361 63.617 63.200 0.094 0.000 1.077 106 S HN 0.489 nan 8.310 nan 0.000 0.585 107 E N 2.330 122.576 120.200 0.078 0.000 2.132 107 E HA 0.340 4.690 4.350 -0.000 0.000 0.193 107 E C 1.635 178.224 176.600 -0.018 0.000 0.951 107 E CA 0.470 56.873 56.400 0.005 0.000 0.843 107 E CB -0.502 29.168 29.700 -0.049 0.000 0.807 107 E HN 0.263 nan 8.360 nan 0.000 0.467 108 L N 1.865 123.075 121.223 -0.022 0.000 2.232 108 L HA -0.287 4.053 4.340 -0.000 0.000 0.219 108 L C 1.509 178.293 176.870 -0.144 0.000 1.086 108 L CA 1.186 55.963 54.840 -0.104 0.000 0.789 108 L CB -0.587 41.424 42.059 -0.081 0.000 0.890 108 L HN 0.210 nan 8.230 nan 0.000 0.441 109 D N -0.433 119.930 120.400 -0.063 0.000 2.324 109 D HA -0.016 4.624 4.640 -0.000 0.000 0.235 109 D C 1.831 178.100 176.300 -0.051 0.000 1.095 109 D CA 0.175 54.137 54.000 -0.063 0.000 0.871 109 D CB 0.193 41.001 40.800 0.013 0.000 0.906 109 D HN 0.393 nan 8.370 nan 0.000 0.522 110 R N -0.727 119.738 120.500 -0.059 0.000 2.189 110 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 110 R C 1.336 177.592 176.300 -0.073 0.000 1.092 110 R CA 0.887 56.953 56.100 -0.056 0.000 0.989 110 R CB 0.214 30.480 30.300 -0.058 0.000 0.876 110 R HN -0.030 nan 8.270 nan 0.000 0.457 111 T N 0.319 114.810 114.554 -0.104 0.000 3.004 111 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 111 T C 0.570 175.181 174.700 -0.148 0.000 0.986 111 T CA -0.505 61.523 62.100 -0.120 0.000 0.902 111 T CB 0.326 69.111 68.868 -0.138 0.000 1.118 111 T HN -0.008 nan 8.240 nan 0.000 0.522 172 D N 2.401 122.862 120.400 0.101 0.000 2.092 172 D HA 0.060 4.700 4.640 -0.000 0.000 0.203 172 D C 2.189 178.604 176.300 0.191 0.000 0.978 172 D CA 0.806 54.909 54.000 0.172 0.000 0.861 172 D CB -0.167 40.738 40.800 0.174 0.000 1.005 172 D HN 0.210 nan 8.370 nan 0.000 0.450 173 R N 0.324 120.934 120.500 0.183 0.000 2.248 173 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 173 R C 2.343 178.734 176.300 0.153 0.000 1.111 173 R CA 1.303 57.538 56.100 0.224 0.000 0.894 173 R CB -1.543 28.808 30.300 0.085 0.000 0.905 173 R HN 0.251 nan 8.270 nan 0.000 0.426 174 L N 0.726 121.980 121.223 0.051 0.000 2.201 174 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 174 L C 2.040 178.925 176.870 0.025 0.000 1.105 174 L CA 1.532 56.375 54.840 0.004 0.000 0.775 174 L CB -0.884 41.157 42.059 -0.031 0.000 0.913 174 L HN 0.158 nan 8.230 nan 0.000 0.440 175 D N -0.588 119.849 120.400 0.062 0.000 2.087 175 D HA -0.185 4.455 4.640 -0.000 0.000 0.203 175 D C 2.113 178.443 176.300 0.051 0.000 0.976 175 D CA 1.352 55.375 54.000 0.039 0.000 0.865 175 D CB -0.165 40.659 40.800 0.040 0.000 1.005 175 D HN 0.308 nan 8.370 nan 0.000 0.449 176 H N 0.007 119.092 119.070 0.024 0.000 2.421 176 H HA -0.267 4.289 4.556 -0.000 0.000 0.287 176 H C 1.825 177.158 175.328 0.009 0.000 1.129 176 H CA 1.959 58.021 56.048 0.023 0.000 1.179 176 H CB -0.515 29.270 29.762 0.038 0.000 1.352 176 H HN 0.235 nan 8.280 nan 0.000 0.488 177 A N 0.823 123.712 122.820 0.115 0.000 1.877 177 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 177 A C 2.373 179.952 177.584 -0.008 0.000 1.301 177 A CA 2.184 54.219 52.037 -0.002 0.000 0.699 177 A CB -1.299 17.671 19.000 -0.051 0.000 0.844 177 A HN 0.449 nan 8.150 nan 0.000 0.464 178 L N -0.828 120.382 121.223 -0.022 0.000 2.285 178 L HA -0.405 3.935 4.340 -0.000 0.000 0.224 178 L C 2.161 179.024 176.870 -0.010 0.000 1.096 178 L CA 2.036 56.860 54.840 -0.027 0.000 0.820 178 L CB -1.121 40.914 42.059 -0.040 0.000 0.899 178 L HN 0.513 nan 8.230 nan 0.000 0.448 179 D N -0.154 120.246 120.400 -0.000 0.000 2.084 179 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 179 D C 2.104 178.435 176.300 0.051 0.000 0.990 179 D CA 1.552 55.562 54.000 0.016 0.000 0.826 179 D CB -0.089 40.736 40.800 0.041 0.000 0.971 179 D HN 0.430 nan 8.370 nan 0.000 0.453 180 I N -0.324 120.296 120.570 0.083 0.000 3.462 180 I HA -0.019 4.151 4.170 -0.000 0.000 0.290 180 I C 1.732 177.977 176.117 0.212 0.000 1.236 180 I CA 0.146 61.537 61.300 0.153 0.000 1.418 180 I CB 0.468 38.620 38.000 0.254 0.000 1.102 180 I HN -0.155 nan 8.210 nan 0.000 0.441 181 V N 1.126 121.121 119.914 0.134 0.000 3.217 181 V HA -0.091 4.029 4.120 -0.000 0.000 0.264 181 V C 1.909 178.044 176.094 0.068 0.000 1.135 181 V CA 1.521 63.901 62.300 0.134 0.000 1.142 181 V CB -0.390 31.449 31.823 0.027 0.000 0.754 181 V HN 0.412 nan 8.190 nan 0.000 0.484 182 E N -0.826 119.398 120.200 0.040 0.000 2.389 182 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 182 E C 1.487 178.096 176.600 0.015 0.000 0.978 182 E CA 0.302 56.710 56.400 0.013 0.000 0.912 182 E CB 0.067 29.764 29.700 -0.005 0.000 0.907 182 E HN 0.570 nan 8.360 nan 0.000 0.494 183 D N 0.494 120.913 120.400 0.032 0.000 2.203 183 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 183 D C 1.559 177.865 176.300 0.009 0.000 0.997 183 D CA 1.779 55.793 54.000 0.023 0.000 0.863 183 D CB 0.016 40.839 40.800 0.039 0.000 0.928 183 D HN 0.420 nan 8.370 nan 0.000 0.458 184 G N -1.939 106.869 108.800 0.013 0.000 3.655 184 G HA2 0.182 4.142 3.960 -0.000 0.000 0.219 184 G HA3 0.182 4.142 3.960 -0.000 0.000 0.219 184 G C 0.832 175.728 174.900 -0.006 0.000 0.933 184 G CA 0.413 45.508 45.100 -0.009 0.000 0.856 184 G HN 0.720 nan 8.290 nan 0.000 0.523 185 G N 0.677 109.492 108.800 0.026 0.000 3.400 185 G HA2 0.098 4.058 3.960 -0.000 0.000 0.111 185 G HA3 0.098 4.058 3.960 -0.000 0.000 0.111 185 G C 0.392 175.279 174.900 -0.021 0.000 2.370 185 G CA 0.803 45.929 45.100 0.043 0.000 1.153 185 G HN 1.004 nan 8.290 nan 0.000 0.329 186 E N 0.914 120.980 120.200 -0.225 0.000 2.570 186 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 186 E C -0.334 175.918 176.600 -0.580 0.000 1.390 186 E CA 0.746 56.795 56.400 -0.584 0.000 1.115 186 E CB -0.088 29.433 29.700 -0.299 0.000 0.970 186 E HN 0.893 nan 8.360 nan 0.000 0.545 187 H N -2.568 116.512 119.070 0.018 0.000 4.397 187 H HA 0.428 4.984 4.556 -0.000 0.000 0.611 187 H C -1.191 174.144 175.328 0.011 0.000 1.899 187 H CA -0.160 55.902 56.048 0.024 0.000 1.650 187 H CB -0.446 29.346 29.762 0.050 0.000 3.097 187 H HN 0.750 nan 8.280 nan 0.000 0.451 188 A N 4.141 126.995 122.820 0.057 0.000 2.567 188 A HA 0.286 4.606 4.320 -0.000 0.000 0.240 188 A C 0.430 178.027 177.584 0.021 0.000 1.053 188 A CA 0.112 52.155 52.037 0.010 0.000 0.755 188 A CB 0.067 19.059 19.000 -0.014 0.000 0.978 188 A HN 0.686 nan 8.150 nan 0.000 0.507 189 M N 2.720 122.321 119.600 0.001 0.000 2.368 189 M HA 0.417 4.897 4.480 -0.000 0.000 0.311 189 M C 0.155 176.434 176.300 -0.035 0.000 1.168 189 M CA -0.196 55.094 55.300 -0.016 0.000 1.044 189 M CB 0.903 33.540 32.600 0.062 0.000 1.506 189 M HN 1.091 nan 8.290 nan 0.000 0.475 193 F N 5.204 125.082 119.950 -0.121 0.000 2.084 193 F HA -0.188 4.339 4.527 0.000 0.000 0.439 193 F C 1.276 177.067 175.800 -0.015 0.000 0.889 193 F CA 1.115 59.107 58.000 -0.013 0.000 0.986 193 F CB -0.423 38.641 39.000 0.107 0.000 0.778 193 F HN 0.168 nan 8.300 nan 0.000 0.497 194 R N 2.142 122.696 120.500 0.089 0.000 3.237 194 R HA 0.837 5.177 4.340 -0.000 0.000 0.193 194 R C -0.235 176.081 176.300 0.027 0.000 1.551 194 R CA -0.720 55.409 56.100 0.048 0.000 0.855 194 R CB 0.020 30.330 30.300 0.018 0.000 2.062 194 R HN 0.400 nan 8.270 nan 0.000 0.507 195 A N 1.024 123.850 122.820 0.010 0.000 2.539 195 A HA 0.489 4.809 4.320 -0.000 0.000 0.306 195 A C 0.335 177.915 177.584 -0.006 0.000 1.392 195 A CA 0.331 52.370 52.037 0.003 0.000 1.060 195 A CB -0.979 18.023 19.000 0.003 0.000 1.134 195 A HN 0.837 nan 8.150 nan 0.000 0.542 196 G N 2.396 111.184 108.800 -0.019 0.000 2.799 196 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.271 196 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.271 196 G C -0.593 174.289 174.900 -0.030 0.000 1.067 196 G CA 0.126 45.209 45.100 -0.029 0.000 1.251 196 G HN 0.837 nan 8.290 nan 0.000 0.560 197 E N -0.705 119.446 120.200 -0.081 0.000 2.429 197 E HA 0.518 4.868 4.350 -0.000 0.000 0.276 197 E C -1.396 175.105 176.600 -0.165 0.000 0.953 197 E CA -1.001 55.350 56.400 -0.082 0.000 0.787 197 E CB 1.818 31.438 29.700 -0.134 0.000 1.307 197 E HN 0.270 nan 8.360 nan 0.000 0.458 198 Y N 0.678 120.905 120.300 -0.120 0.000 2.863 198 Y HA 0.425 4.975 4.550 -0.000 0.000 0.348 198 Y C 0.200 176.039 175.900 -0.101 0.000 1.028 198 Y CA -0.386 57.673 58.100 -0.069 0.000 1.213 198 Y CB 1.086 39.525 38.460 -0.036 0.000 1.120 198 Y HN 0.602 nan 8.280 nan 0.000 0.598 199 A N 1.098 123.922 122.820 0.006 0.000 2.336 199 A HA 0.649 4.969 4.320 -0.000 0.000 0.278 199 A C -0.697 177.073 177.584 0.310 0.000 1.371 199 A CA -0.208 51.934 52.037 0.174 0.000 0.842 199 A CB 0.448 19.899 19.000 0.752 0.000 1.363 199 A HN 0.501 nan 8.150 nan 0.000 0.517 200 D N -1.797 118.835 120.400 0.386 0.000 2.857 200 D HA 0.537 5.177 4.640 -0.000 0.000 0.227 200 D C -1.291 175.222 176.300 0.356 0.000 1.192 200 D CA -0.046 54.135 54.000 0.302 0.000 0.857 200 D CB 1.905 42.831 40.800 0.210 0.000 1.645 200 D HN 0.264 nan 8.370 nan 0.000 0.482 201 V N 0.206 120.296 119.914 0.292 0.000 2.769 201 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 201 V C -0.258 175.972 176.094 0.226 0.000 1.061 201 V CA -1.037 61.449 62.300 0.309 0.000 0.931 201 V CB 1.869 33.851 31.823 0.265 0.000 1.010 201 V HN 0.719 nan 8.190 nan 0.000 0.433 202 A N 2.612 125.592 122.820 0.266 0.000 2.508 202 A HA 0.773 5.093 4.320 -0.000 0.000 0.336 202 A C 0.525 178.245 177.584 0.227 0.000 1.360 202 A CA 0.033 52.187 52.037 0.195 0.000 0.841 202 A CB 0.195 19.272 19.000 0.129 0.000 1.136 202 A HN 1.102 nan 8.150 nan 0.000 0.489 203 G N 0.042 108.928 108.800 0.143 0.000 2.583 203 G HA2 0.445 4.405 3.960 -0.000 0.000 0.275 203 G HA3 0.445 4.405 3.960 -0.000 0.000 0.275 203 G C -0.390 174.566 174.900 0.093 0.000 1.342 203 G CA -0.182 44.975 45.100 0.096 0.000 1.030 203 G HN 0.863 nan 8.290 nan 0.000 0.520 204 V N 1.075 121.021 119.914 0.054 0.000 2.349 204 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 204 V C 1.312 177.447 176.094 0.067 0.000 1.014 204 V CA 0.037 62.381 62.300 0.074 0.000 0.826 204 V CB -0.047 31.822 31.823 0.075 0.000 1.009 204 V HN 1.336 nan 8.190 nan 0.000 0.431 205 T N 3.660 118.267 114.554 0.088 0.000 1.703 205 T HA -0.307 4.043 4.350 -0.000 0.000 0.087 205 T C 0.242 174.964 174.700 0.037 0.000 1.944 205 T CA 1.744 63.884 62.100 0.067 0.000 0.827 205 T CB -0.349 68.615 68.868 0.161 0.000 0.823 205 T HN 0.756 nan 8.240 nan 0.000 0.378 206 K N 0.018 120.445 120.400 0.045 0.000 2.474 206 K HA 0.395 4.715 4.320 -0.000 0.000 0.313 206 K C -0.044 176.570 176.600 0.024 0.000 1.204 206 K CA -0.123 56.184 56.287 0.033 0.000 1.122 206 K CB 0.304 32.801 32.500 -0.006 0.000 1.407 206 K HN 0.900 nan 8.250 nan 0.000 0.450 207 G N 3.027 111.899 108.800 0.121 0.000 2.306 207 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 207 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 207 G C 0.723 175.644 174.900 0.036 0.000 0.578 207 G CA 0.693 45.902 45.100 0.183 0.000 2.068 207 G HN 0.582 nan 8.290 nan 0.000 0.535 208 K N 0.299 120.637 120.400 -0.102 0.000 2.166 208 K HA 0.337 4.657 4.320 -0.000 0.000 0.201 208 K C 1.623 178.169 176.600 -0.089 0.000 1.052 208 K CA 0.919 57.155 56.287 -0.086 0.000 0.969 208 K CB 0.037 32.475 32.500 -0.103 0.000 0.761 208 K HN 0.763 nan 8.250 nan 0.000 0.459 209 G N 0.094 108.768 108.800 -0.210 0.000 2.451 209 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.208 209 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.208 209 G C -0.481 174.386 174.900 -0.054 0.000 1.248 209 G CA -0.212 44.832 45.100 -0.093 0.000 0.989 209 G HN 0.264 nan 8.290 nan 0.000 0.559 210 T N -1.193 113.378 114.554 0.028 0.000 2.762 210 T HA 0.622 4.972 4.350 -0.000 0.000 0.303 210 T C -0.003 174.717 174.700 0.035 0.000 0.977 210 T CA 0.326 62.452 62.100 0.043 0.000 0.961 210 T CB 1.704 70.609 68.868 0.061 0.000 0.944 210 T HN 0.938 nan 8.240 nan 0.000 0.481 211 Q N 2.971 122.794 119.800 0.038 0.000 2.418 211 Q HA 0.602 4.942 4.340 -0.000 0.000 0.276 211 Q C 0.161 176.193 176.000 0.053 0.000 1.081 211 Q CA -0.638 55.187 55.803 0.036 0.000 0.864 211 Q CB 1.838 30.590 28.738 0.023 0.000 1.384 211 Q HN 0.852 nan 8.270 nan 0.000 0.467 212 G N 1.507 110.334 108.800 0.045 0.000 2.527 212 G HA2 0.238 4.198 3.960 -0.000 0.000 0.248 212 G HA3 0.238 4.198 3.960 -0.000 0.000 0.248 212 G C -1.772 173.176 174.900 0.079 0.000 1.231 212 G CA -0.917 44.211 45.100 0.048 0.000 0.838 212 G HN 0.571 nan 8.290 nan 0.000 0.570 213 P HA -0.109 nan 4.420 nan 0.000 0.229 213 P C 1.675 179.052 177.300 0.128 0.000 1.147 213 P CA 0.174 63.340 63.100 0.109 0.000 0.766 213 P CB -0.028 31.692 31.700 0.035 0.000 0.775 214 V N 2.227 122.195 119.914 0.091 0.000 2.270 214 V HA -0.255 3.865 4.120 -0.000 0.000 0.218 214 V C 2.744 178.885 176.094 0.078 0.000 0.997 214 V CA 2.491 64.836 62.300 0.074 0.000 1.019 214 V CB -1.264 30.588 31.823 0.049 0.000 0.657 214 V HN 0.176 nan 8.190 nan 0.000 0.470 215 K N 0.570 120.997 120.400 0.045 0.000 2.057 215 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 215 K C 2.063 178.660 176.600 -0.006 0.000 1.049 215 K CA 1.599 57.893 56.287 0.011 0.000 0.931 215 K CB -0.536 31.957 32.500 -0.012 0.000 0.714 215 K HN 0.318 nan 8.250 nan 0.000 0.440 216 R N 0.035 120.555 120.500 0.034 0.000 2.159 216 R HA -0.174 4.166 4.340 -0.000 0.000 0.252 216 R C -0.007 176.241 176.300 -0.087 0.000 1.144 216 R CA 1.715 57.835 56.100 0.033 0.000 0.961 216 R CB -0.416 30.024 30.300 0.233 0.000 0.877 216 R HN 0.328 nan 8.270 nan 0.000 0.444 217 W N -0.194 121.094 121.300 -0.020 0.000 2.934 217 W HA 0.368 5.028 4.660 -0.000 0.000 0.333 217 W C -0.268 176.244 176.519 -0.013 0.000 1.035 217 W CA -0.779 56.556 57.345 -0.017 0.000 1.256 217 W CB 1.154 30.608 29.460 -0.010 0.000 1.306 217 W HN 0.115 nan 8.180 nan 0.000 0.430 218 G N 1.874 110.760 108.800 0.142 0.000 2.241 218 G HA2 0.307 4.267 3.960 -0.000 0.000 0.235 218 G HA3 0.307 4.267 3.960 -0.000 0.000 0.235 218 G C -0.580 174.396 174.900 0.127 0.000 1.127 218 G CA 0.514 45.674 45.100 0.101 0.000 0.867 218 G HN 0.667 nan 8.290 nan 0.000 0.473 219 V N 1.793 121.758 119.914 0.085 0.000 3.002 219 V HA 0.170 4.290 4.120 -0.000 0.000 0.259 219 V C -0.387 175.738 176.094 0.051 0.000 1.748 219 V CA -1.033 61.309 62.300 0.070 0.000 0.954 219 V CB 1.379 33.248 31.823 0.075 0.000 1.323 219 V HN 1.039 nan 8.190 nan 0.000 0.458 220 Q N 2.295 122.120 119.800 0.041 0.000 2.261 220 Q HA 0.605 4.945 4.340 -0.000 0.000 0.252 220 Q C -0.613 175.412 176.000 0.042 0.000 0.915 220 Q CA -0.369 55.455 55.803 0.036 0.000 0.915 220 Q CB 1.508 30.262 28.738 0.026 0.000 1.204 220 Q HN 0.706 nan 8.270 nan 0.000 0.421 221 K N 1.539 121.968 120.400 0.048 0.000 2.354 221 K HA 0.462 4.782 4.320 -0.000 0.000 0.238 221 K C -0.993 175.652 176.600 0.074 0.000 1.068 221 K CA -1.080 55.246 56.287 0.066 0.000 0.925 221 K CB 0.809 33.351 32.500 0.070 0.000 1.286 221 K HN 0.496 nan 8.250 nan 0.000 0.500 222 R N 2.262 122.830 120.500 0.114 0.000 3.958 222 R HA -0.161 4.179 4.340 -0.000 0.000 0.186 222 R C 0.146 176.494 176.300 0.081 0.000 0.520 222 R CA 0.630 56.810 56.100 0.133 0.000 0.917 222 R CB -0.878 29.556 30.300 0.225 0.000 1.014 222 R HN 0.336 nan 8.270 nan 0.000 0.296 223 K N 1.500 121.926 120.400 0.042 0.000 2.706 223 K HA 0.223 4.543 4.320 -0.000 0.000 0.290 223 K C 0.945 177.571 176.600 0.043 0.000 1.063 223 K CA 0.273 56.574 56.287 0.023 0.000 0.967 223 K CB 0.196 32.686 32.500 -0.017 0.000 1.157 223 K HN 0.643 nan 8.250 nan 0.000 0.476 224 G N 0.142 108.962 108.800 0.034 0.000 2.335 224 G HA2 0.357 4.317 3.960 -0.000 0.000 0.314 224 G HA3 0.357 4.317 3.960 -0.000 0.000 0.314 224 G C -0.030 174.924 174.900 0.090 0.000 1.129 224 G CA -0.251 44.878 45.100 0.049 0.000 0.912 224 G HN 0.546 nan 8.290 nan 0.000 0.443 225 K N 0.624 121.087 120.400 0.105 0.000 3.542 225 K HA -0.138 4.182 4.320 -0.000 0.000 0.243 225 K C 0.285 176.945 176.600 0.100 0.000 1.108 225 K CA 0.966 57.350 56.287 0.162 0.000 0.988 225 K CB -0.856 31.823 32.500 0.298 0.000 1.367 225 K HN 0.706 nan 8.250 nan 0.000 0.583 226 H N -2.395 116.602 119.070 -0.121 0.000 3.676 226 H HA 0.273 4.829 4.556 -0.000 0.000 0.268 226 H C 0.531 175.814 175.328 -0.075 0.000 1.127 226 H CA 0.281 56.207 56.048 -0.203 0.000 1.162 226 H CB 0.526 30.066 29.762 -0.371 0.000 1.967 226 H HN 0.180 nan 8.280 nan 0.000 0.850 227 A N 0.775 123.649 122.820 0.090 0.000 2.276 227 A HA 0.198 4.518 4.320 -0.000 0.000 0.212 227 A C 1.384 179.024 177.584 0.094 0.000 1.230 227 A CA 0.623 52.713 52.037 0.089 0.000 0.844 227 A CB -0.122 18.914 19.000 0.060 0.000 0.860 227 A HN 0.301 nan 8.150 nan 0.000 0.486 228 R N -2.141 118.416 120.500 0.095 0.000 3.969 228 R HA 0.141 4.481 4.340 -0.000 0.000 0.120 228 R C 0.099 176.486 176.300 0.145 0.000 0.681 228 R CA 0.061 56.219 56.100 0.096 0.000 1.259 228 R CB -0.770 29.559 30.300 0.048 0.000 1.619 228 R HN 0.305 nan 8.270 nan 0.000 0.452 229 Q N 2.388 122.238 119.800 0.083 0.000 2.300 229 Q HA -0.176 4.164 4.340 -0.000 0.000 0.367 229 Q C 0.609 176.811 176.000 0.338 0.000 1.215 229 Q CA 0.683 56.567 55.803 0.135 0.000 1.218 229 Q CB -1.577 27.119 28.738 -0.070 0.000 1.426 229 Q HN 0.627 nan 8.270 nan 0.000 0.304 230 G N -0.530 108.376 108.800 0.176 0.000 2.438 230 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.333 230 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.333 230 G C -0.087 174.905 174.900 0.154 0.000 0.922 230 G CA 0.736 45.912 45.100 0.126 0.000 0.763 230 G HN 0.576 nan 8.290 nan 0.000 0.511 231 W N -1.001 120.301 121.300 0.002 0.000 2.181 231 W HA 0.778 5.438 4.660 0.000 0.000 0.415 231 W C 1.193 177.723 176.519 0.018 0.000 1.689 231 W CA -0.269 57.085 57.345 0.016 0.000 1.859 231 W CB 0.641 30.120 29.460 0.032 0.000 1.425 231 W HN 0.419 nan 8.180 nan 0.000 0.713 232 R N -1.386 119.288 120.500 0.291 0.000 3.828 232 R HA -0.010 4.330 4.340 -0.000 0.000 0.241 232 R C -1.161 175.202 176.300 0.105 0.000 0.816 232 R CA -1.456 54.748 56.100 0.172 0.000 0.726 232 R CB -0.477 29.887 30.300 0.106 0.000 1.642 232 R HN 0.384 nan 8.270 nan 0.000 0.440 233 R N 1.987 122.528 120.500 0.068 0.000 3.033 233 R HA -0.128 4.212 4.340 -0.000 0.000 0.215 233 R C -0.617 175.700 176.300 0.028 0.000 0.815 233 R CA 1.313 57.440 56.100 0.045 0.000 1.002 233 R CB -0.298 30.018 30.300 0.028 0.000 0.962 233 R HN 0.476 nan 8.270 nan 0.000 0.382 234 R N 1.516 122.036 120.500 0.033 0.000 7.734 234 R HA 0.004 4.344 4.340 -0.000 0.000 0.253 234 R C -0.626 175.691 176.300 0.027 0.000 0.827 234 R CA -0.647 55.462 56.100 0.014 0.000 1.919 234 R CB -0.105 30.188 30.300 -0.012 0.000 1.153 234 R HN 0.334 nan 8.270 nan 0.000 0.927 235 I N 1.381 121.954 120.570 0.006 0.000 3.466 235 I HA -0.056 4.114 4.170 -0.000 0.000 0.272 235 I C 1.740 177.861 176.117 0.007 0.000 1.305 235 I CA 1.512 62.811 61.300 -0.002 0.000 1.307 235 I CB 0.501 38.478 38.000 -0.038 0.000 1.365 235 I HN 0.961 nan 8.210 nan 0.000 0.629 236 G N 2.769 111.567 108.800 -0.003 0.000 2.437 236 G HA2 0.001 3.961 3.960 -0.000 0.000 0.212 236 G HA3 0.001 3.961 3.960 -0.000 0.000 0.212 236 G C 0.592 175.479 174.900 -0.022 0.000 1.174 236 G CA 0.360 45.461 45.100 0.002 0.000 0.811 236 G HN 0.600 nan 8.290 nan 0.000 0.537 237 N N -2.116 116.555 118.700 -0.048 0.000 3.261 237 N HA 0.331 5.071 4.740 -0.000 0.000 0.248 237 N C -0.375 175.081 175.510 -0.089 0.000 1.498 237 N CA -0.578 52.429 53.050 -0.073 0.000 0.884 237 N CB 1.072 39.509 38.487 -0.084 0.000 1.428 237 N HN -0.149 nan 8.380 nan 0.000 0.517 238 L N -0.347 120.811 121.223 -0.108 0.000 3.361 238 L HA 0.635 4.975 4.340 -0.000 0.000 0.187 238 L C 1.110 177.911 176.870 -0.115 0.000 1.335 238 L CA 0.222 54.996 54.840 -0.109 0.000 1.736 238 L CB -1.045 40.950 42.059 -0.106 0.000 1.878 238 L HN 0.659 nan 8.230 nan 0.000 0.899 239 G N -0.513 108.208 108.800 -0.133 0.000 2.519 239 G HA2 0.651 4.611 3.960 -0.000 0.000 0.307 239 G HA3 0.651 4.611 3.960 -0.000 0.000 0.307 239 G C -2.580 172.202 174.900 -0.197 0.000 1.266 239 G CA -0.568 44.454 45.100 -0.130 0.000 0.970 239 G HN 0.089 nan 8.290 nan 0.000 0.481 240 P HA 0.174 nan 4.420 nan 0.000 0.291 240 P C 0.198 177.370 177.300 -0.212 0.000 1.287 240 P CA -0.335 62.628 63.100 -0.228 0.000 0.767 240 P CB 0.733 32.393 31.700 -0.067 0.000 1.290 241 W N -0.904 120.394 121.300 -0.004 0.000 2.539 241 W HA 0.031 4.691 4.660 -0.000 0.000 0.315 241 W C 2.297 178.814 176.519 -0.003 0.000 1.148 241 W CA 0.862 58.205 57.345 -0.003 0.000 1.403 241 W CB -1.225 28.234 29.460 -0.002 0.000 1.168 241 W HN 0.310 nan 8.180 nan 0.000 0.489 242 N N 0.041 118.894 118.700 0.256 0.000 2.106 242 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 242 N C -0.842 174.717 175.510 0.082 0.000 1.029 242 N CA 1.123 54.255 53.050 0.137 0.000 0.848 242 N CB -1.597 36.954 38.487 0.106 0.000 1.007 242 N HN -0.024 nan 8.380 nan 0.000 0.423 243 P HA -0.194 nan 4.420 nan 0.000 0.214 243 P C 0.040 177.354 177.300 0.023 0.000 1.099 243 P CA 1.486 64.604 63.100 0.030 0.000 0.976 243 P CB -0.016 31.690 31.700 0.010 0.000 0.774 244 S N -3.385 112.325 115.700 0.016 0.000 2.520 244 S HA 0.103 4.573 4.470 -0.000 0.000 0.327 244 S C 0.326 174.925 174.600 -0.002 0.000 0.591 244 S CA 0.088 58.296 58.200 0.013 0.000 0.675 244 S CB -0.807 62.399 63.200 0.010 0.000 1.031 244 S HN 0.258 nan 8.310 nan 0.000 0.558 245 R N 1.044 121.544 120.500 -0.000 0.000 3.707 245 R HA -0.310 4.030 4.340 -0.000 0.000 0.437 245 R C 0.098 176.379 176.300 -0.031 0.000 0.391 245 R CA 2.640 58.732 56.100 -0.013 0.000 0.833 245 R CB -1.490 28.806 30.300 -0.007 0.000 0.690 245 R HN 0.764 nan 8.270 nan 0.000 0.397 246 V N -0.198 119.699 119.914 -0.029 0.000 3.159 246 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 246 V C -0.821 175.252 176.094 -0.036 0.000 1.190 246 V CA -0.871 61.405 62.300 -0.040 0.000 1.037 246 V CB 2.218 34.016 31.823 -0.041 0.000 1.060 246 V HN 0.369 nan 8.190 nan 0.000 0.437 247 R N 0.391 120.864 120.500 -0.045 0.000 2.732 247 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 247 R C 0.489 176.761 176.300 -0.046 0.000 0.976 247 R CA -0.222 55.853 56.100 -0.041 0.000 0.963 247 R CB 1.452 31.724 30.300 -0.047 0.000 1.150 247 R HN 0.795 nan 8.270 nan 0.000 0.478 248 S N -0.960 114.719 115.700 -0.035 0.000 2.754 248 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 248 S C 1.205 175.778 174.600 -0.046 0.000 0.951 248 S CA 0.376 58.556 58.200 -0.034 0.000 0.954 248 S CB -0.469 62.721 63.200 -0.017 0.000 0.780 248 S HN 0.757 nan 8.310 nan 0.000 0.509 249 T N 0.141 114.658 114.554 -0.062 0.000 2.925 249 T HA 0.163 4.513 4.350 -0.000 0.000 0.232 249 T C 0.799 175.413 174.700 -0.143 0.000 1.055 249 T CA 0.248 62.303 62.100 -0.075 0.000 1.419 249 T CB -1.253 67.577 68.868 -0.064 0.000 1.094 249 T HN 0.150 nan 8.240 nan 0.000 0.423 250 V N 5.759 125.571 119.914 -0.170 0.000 2.644 250 V HA 0.055 4.175 4.120 -0.000 0.000 0.303 250 V C -1.114 174.750 176.094 -0.385 0.000 1.058 250 V CA -0.841 61.295 62.300 -0.273 0.000 1.228 250 V CB -0.541 31.154 31.823 -0.213 0.000 0.861 250 V HN 0.578 nan 8.190 nan 0.000 0.484 251 P HA 0.026 nan 4.420 nan 0.000 0.314 251 P C -0.234 176.778 177.300 -0.480 0.000 1.376 251 P CA 0.316 62.941 63.100 -0.792 0.000 0.821 251 P CB 0.448 30.817 31.700 -2.218 0.000 1.691 252 Q N -2.949 116.626 119.800 -0.374 0.000 2.832 252 Q HA 0.171 4.511 4.340 -0.000 0.000 0.329 252 Q C -0.153 175.827 176.000 -0.034 0.000 0.816 252 Q CA -0.553 55.142 55.803 -0.180 0.000 0.804 252 Q CB -0.071 28.618 28.738 -0.083 0.000 1.376 252 Q HN 0.250 nan 8.270 nan 0.000 0.503 253 Q N 0.659 120.474 119.800 0.025 0.000 2.177 253 Q HA 0.145 4.485 4.340 -0.000 0.000 0.148 253 Q C 0.449 176.536 176.000 0.143 0.000 0.817 253 Q CA 0.307 56.168 55.803 0.097 0.000 1.023 253 Q CB -0.918 27.853 28.738 0.056 0.000 1.514 253 Q HN 0.562 nan 8.270 nan 0.000 0.352 254 G N 1.904 110.850 108.800 0.243 0.000 2.764 254 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.278 254 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.278 254 G C -0.125 174.906 174.900 0.217 0.000 0.686 254 G CA -0.386 44.871 45.100 0.262 0.000 2.105 254 G HN 0.477 nan 8.290 nan 0.000 0.562 255 Q N 0.081 119.960 119.800 0.133 0.000 2.768 255 Q HA -0.072 4.268 4.340 -0.000 0.000 0.388 255 Q C 0.976 177.031 176.000 0.091 0.000 1.510 255 Q CA 1.628 57.471 55.803 0.066 0.000 0.882 255 Q CB -0.049 28.735 28.738 0.077 0.000 1.316 255 Q HN 0.716 nan 8.270 nan 0.000 0.573 256 T N -3.456 111.065 114.554 -0.055 0.000 2.647 256 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 256 T C 0.708 175.153 174.700 -0.424 0.000 1.126 256 T CA -0.187 61.986 62.100 0.121 0.000 1.040 256 T CB 1.622 70.456 68.868 -0.056 0.000 1.472 256 T HN 1.131 nan 8.240 nan 0.000 0.500 257 G N -0.336 108.350 108.800 -0.190 0.000 2.217 257 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 257 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 257 G C 0.496 175.355 174.900 -0.068 0.000 0.990 257 G CA 0.667 45.623 45.100 -0.240 0.000 0.627 257 G HN 0.926 nan 8.290 nan 0.000 0.522 258 Y N -0.104 120.284 120.300 0.147 0.000 2.444 258 Y HA 0.379 4.929 4.550 0.000 0.000 0.252 258 Y C 1.545 177.468 175.900 0.039 0.000 1.091 258 Y CA -0.544 57.581 58.100 0.043 0.000 1.276 258 Y CB 0.183 38.624 38.460 -0.032 0.000 1.170 258 Y HN 0.284 nan 8.280 nan 0.000 0.517 259 H N 2.023 121.128 119.070 0.059 0.000 3.073 259 H HA -0.056 4.500 4.556 0.000 0.000 0.340 259 H C 0.092 175.445 175.328 0.041 0.000 1.054 259 H CA 0.432 56.502 56.048 0.037 0.000 1.372 259 H CB 0.333 30.085 29.762 -0.017 0.000 1.314 259 H HN 0.291 nan 8.280 nan 0.000 0.603 260 Q N 3.075 122.957 119.800 0.137 0.000 3.247 260 Q HA 0.139 4.479 4.340 -0.000 0.000 0.326 260 Q C 0.035 176.085 176.000 0.083 0.000 1.402 260 Q CA -0.164 55.691 55.803 0.087 0.000 0.994 260 Q CB 0.102 28.865 28.738 0.042 0.000 1.647 260 Q HN 0.369 nan 8.270 nan 0.000 0.523 261 R N 0.277 120.831 120.500 0.090 0.000 2.801 261 R HA 0.400 4.740 4.340 -0.000 0.000 0.273 261 R C 0.498 176.833 176.300 0.059 0.000 1.080 261 R CA 0.397 56.531 56.100 0.057 0.000 1.197 261 R CB 0.704 31.019 30.300 0.025 0.000 1.109 261 R HN 0.288 nan 8.270 nan 0.000 0.535 262 T N -1.719 112.864 114.554 0.048 0.000 2.686 262 T HA 0.240 4.590 4.350 -0.000 0.000 0.289 262 T C -1.804 172.929 174.700 0.055 0.000 1.783 262 T CA -0.142 61.999 62.100 0.068 0.000 0.966 262 T CB 0.514 69.432 68.868 0.083 0.000 2.034 262 T HN 0.902 nan 8.240 nan 0.000 0.436 263 E N -0.825 119.419 120.200 0.073 0.000 1.513 263 E HA 0.641 4.991 4.350 -0.000 0.000 0.186 263 E C -1.552 175.101 176.600 0.087 0.000 1.981 263 E CA -0.964 55.475 56.400 0.066 0.000 1.180 263 E CB 0.290 30.025 29.700 0.058 0.000 1.421 263 E HN 0.547 nan 8.360 nan 0.000 0.699 264 L N -0.211 121.068 121.223 0.093 0.000 2.309 264 L HA 0.478 4.818 4.340 -0.000 0.000 0.240 264 L C -0.383 176.587 176.870 0.167 0.000 1.136 264 L CA -0.767 54.138 54.840 0.108 0.000 0.985 264 L CB 0.923 43.020 42.059 0.063 0.000 1.572 264 L HN 0.931 nan 8.230 nan 0.000 0.426 265 N N -0.271 118.533 118.700 0.173 0.000 2.701 265 N HA -0.241 4.499 4.740 -0.000 0.000 0.257 265 N C -0.816 175.111 175.510 0.694 0.000 0.969 265 N CA 0.487 53.732 53.050 0.325 0.000 0.786 265 N CB -1.204 37.380 38.487 0.160 0.000 0.917 265 N HN 0.560 nan 8.380 nan 0.000 0.541 266 K N 1.473 122.157 120.400 0.474 0.000 2.219 266 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 266 K C 0.200 176.687 176.600 -0.190 0.000 1.104 266 K CA -0.360 56.021 56.287 0.156 0.000 0.925 266 K CB 0.419 33.027 32.500 0.180 0.000 1.261 266 K HN 0.434 nan 8.250 nan 0.000 0.445 267 R N 2.661 122.703 120.500 -0.763 0.000 2.265 267 R HA 0.311 4.651 4.340 -0.000 0.000 0.314 267 R C -0.358 175.694 176.300 -0.413 0.000 1.053 267 R CA -0.661 54.757 56.100 -1.137 0.000 0.931 267 R CB 0.716 30.149 30.300 -1.445 0.000 1.024 267 R HN 0.402 nan 8.270 nan 0.000 0.457 268 L N 4.339 125.412 121.223 -0.250 0.000 2.325 268 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 268 L C 0.076 176.891 176.870 -0.091 0.000 1.054 268 L CA -0.801 53.982 54.840 -0.094 0.000 0.804 268 L CB 1.168 43.251 42.059 0.039 0.000 1.200 268 L HN 0.768 nan 8.230 nan 0.000 0.436 269 I N 1.368 121.903 120.570 -0.059 0.000 2.681 269 I HA 0.213 4.383 4.170 -0.000 0.000 0.247 269 I C 0.071 176.177 176.117 -0.018 0.000 1.091 269 I CA 0.438 61.711 61.300 -0.045 0.000 1.442 269 I CB -0.365 37.612 38.000 -0.040 0.000 1.219 269 I HN 0.581 nan 8.210 nan 0.000 0.451 270 D N -0.380 120.016 120.400 -0.007 0.000 2.677 270 D HA 0.689 5.329 4.640 -0.000 0.000 0.298 270 D C -0.684 175.625 176.300 0.014 0.000 1.250 270 D CA -0.503 53.500 54.000 0.005 0.000 0.888 270 D CB 1.876 42.677 40.800 0.002 0.000 1.397 270 D HN 0.036 nan 8.370 nan 0.000 0.461 271 I N -1.693 118.888 120.570 0.019 0.000 3.021 271 I HA 0.696 4.866 4.170 -0.000 0.000 0.305 271 I C -0.725 175.405 176.117 0.022 0.000 1.434 271 I CA -0.857 60.458 61.300 0.024 0.000 0.969 271 I CB 2.625 40.641 38.000 0.027 0.000 1.328 271 I HN 0.719 nan 8.210 nan 0.000 0.486 272 G N 1.756 110.573 108.800 0.028 0.000 2.673 272 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 272 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 272 G C -2.032 172.882 174.900 0.023 0.000 1.450 272 G CA -0.486 44.627 45.100 0.022 0.000 0.837 272 G HN 0.479 nan 8.290 nan 0.000 0.505 273 E N -0.366 119.838 120.200 0.007 0.000 2.171 273 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 273 E C 0.001 176.608 176.600 0.011 0.000 0.916 273 E CA -0.659 55.734 56.400 -0.012 0.000 0.774 273 E CB 2.368 32.045 29.700 -0.037 0.000 1.128 273 E HN 0.881 nan 8.360 nan 0.000 0.403 292 P HA 0.245 nan 4.420 nan 0.000 0.263 292 P C -0.907 175.900 177.300 -0.822 0.000 1.247 292 P CA 0.596 63.401 63.100 -0.493 0.000 0.876 292 P CB -0.313 31.165 31.700 -0.370 0.000 0.928 293 Y N 0.429 120.710 120.300 -0.031 0.000 2.588 293 Y HA 0.578 5.128 4.550 -0.000 0.000 0.343 293 Y C 0.636 176.501 175.900 -0.057 0.000 1.065 293 Y CA -0.807 57.264 58.100 -0.049 0.000 1.038 293 Y CB 2.197 40.633 38.460 -0.041 0.000 1.297 293 Y HN 0.130 nan 8.280 nan 0.000 0.467 294 T N 0.179 114.804 114.554 0.117 0.000 2.863 294 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 294 T C -1.372 173.325 174.700 -0.005 0.000 1.009 294 T CA -0.793 61.313 62.100 0.010 0.000 0.989 294 T CB 1.441 70.253 68.868 -0.093 0.000 1.004 294 T HN 0.629 nan 8.240 nan 0.000 0.455 295 L N 3.142 124.360 121.223 -0.007 0.000 2.322 295 L HA 0.795 5.135 4.340 -0.000 0.000 0.279 295 L C -0.962 175.889 176.870 -0.031 0.000 1.036 295 L CA -0.920 53.908 54.840 -0.020 0.000 0.807 295 L CB 1.586 43.638 42.059 -0.012 0.000 1.226 295 L HN 0.633 nan 8.230 nan 0.000 0.433 296 V N 3.426 123.316 119.914 -0.040 0.000 2.960 296 V HA 0.374 4.494 4.120 -0.000 0.000 0.315 296 V C -0.593 175.469 176.094 -0.053 0.000 1.087 296 V CA -0.946 61.324 62.300 -0.049 0.000 0.982 296 V CB 2.299 34.093 31.823 -0.048 0.000 1.039 296 V HN 0.646 nan 8.190 nan 0.000 0.437 297 K N 2.509 122.865 120.400 -0.074 0.000 2.300 297 K HA 0.588 4.907 4.320 -0.000 0.000 0.264 297 K C 0.273 176.843 176.600 -0.050 0.000 1.083 297 K CA 0.101 56.343 56.287 -0.075 0.000 0.958 297 K CB 1.019 33.442 32.500 -0.129 0.000 1.318 297 K HN 1.124 nan 8.250 nan 0.000 0.448 298 G N 1.589 110.371 108.800 -0.030 0.000 3.277 298 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.684 298 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.684 298 G C 0.369 175.259 174.900 -0.016 0.000 0.923 298 G CA 0.010 45.100 45.100 -0.017 0.000 0.779 298 G HN 0.508 nan 8.290 nan 0.000 0.508 299 S N 0.913 116.603 115.700 -0.016 0.000 2.365 299 S HA 0.166 4.636 4.470 -0.000 0.000 0.194 299 S C 1.998 176.593 174.600 -0.008 0.000 1.093 299 S CA 2.076 60.266 58.200 -0.017 0.000 1.224 299 S CB -0.401 62.785 63.200 -0.023 0.000 0.961 299 S HN 2.169 nan 8.310 nan 0.000 0.412 300 V N 2.701 122.609 119.914 -0.011 0.000 5.359 300 V HA -0.130 3.990 4.120 -0.000 0.000 0.278 300 V C -1.709 174.385 176.094 -0.001 0.000 0.622 300 V CA 0.833 63.128 62.300 -0.008 0.000 0.649 300 V CB -2.196 29.625 31.823 -0.004 0.000 0.408 300 V HN 0.624 nan 8.190 nan 0.000 0.918 301 P HA 0.012 nan 4.420 nan 0.000 0.236 301 P C 1.487 178.787 177.300 -0.000 0.000 1.172 301 P CA 1.729 64.827 63.100 -0.002 0.000 0.759 301 P CB 0.281 31.966 31.700 -0.026 0.000 0.843 302 G N -0.171 108.625 108.800 -0.008 0.000 5.356 302 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.309 302 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.309 302 G C -2.191 172.697 174.900 -0.020 0.000 1.451 302 G CA 0.289 45.383 45.100 -0.010 0.000 0.978 302 G HN 0.309 nan 8.290 nan 0.000 0.771 303 P HA 0.399 nan 4.420 nan 0.000 0.275 303 P C -0.793 176.472 177.300 -0.058 0.000 1.266 303 P CA 0.134 63.208 63.100 -0.043 0.000 0.793 303 P CB 0.296 31.950 31.700 -0.077 0.000 1.074 304 D N -0.914 119.452 120.400 -0.057 0.000 2.294 304 D HA 0.230 4.870 4.640 -0.000 0.000 0.250 304 D C 0.053 176.319 176.300 -0.056 0.000 1.058 304 D CA -0.455 53.518 54.000 -0.044 0.000 0.950 304 D CB 0.158 40.945 40.800 -0.022 0.000 1.158 304 D HN 0.161 nan 8.370 nan 0.000 0.453 305 K N 0.841 121.217 120.400 -0.039 0.000 2.611 305 K HA -0.095 4.225 4.320 -0.000 0.000 0.280 305 K C 0.344 176.943 176.600 -0.002 0.000 0.964 305 K CA 0.544 56.813 56.287 -0.029 0.000 1.029 305 K CB 0.246 32.730 32.500 -0.027 0.000 0.862 305 K HN 0.481 nan 8.250 nan 0.000 0.501 306 R N -1.127 119.398 120.500 0.041 0.000 3.963 306 R HA -0.220 4.120 4.340 -0.000 0.000 0.394 306 R C -0.222 176.217 176.300 0.230 0.000 1.131 306 R CA 0.530 56.721 56.100 0.151 0.000 1.059 306 R CB -2.038 28.320 30.300 0.097 0.000 1.614 306 R HN 0.464 nan 8.270 nan 0.000 0.546 307 L N 0.499 121.649 121.223 -0.122 0.000 2.400 307 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 307 L C 0.844 176.481 176.870 -2.055 0.000 1.061 307 L CA -1.004 53.443 54.840 -0.655 0.000 0.799 307 L CB 1.342 43.203 42.059 -0.330 0.000 1.240 307 L HN -0.202 nan 8.230 nan 0.000 0.461 308 V N 2.870 121.545 119.914 -2.065 0.000 2.370 308 V HA 0.192 4.312 4.120 -0.000 0.000 0.257 308 V C -2.187 173.635 176.094 -0.453 0.000 1.064 308 V CA -1.074 60.248 62.300 -1.630 0.000 0.975 308 V CB 0.079 31.830 31.823 -0.119 0.000 1.067 308 V HN 0.506 nan 8.190 nan 0.000 0.485 309 P HA 0.604 nan 4.420 nan 0.000 0.306 309 P C -1.324 175.862 177.300 -0.191 0.000 1.385 309 P CA -0.644 62.393 63.100 -0.105 0.000 0.915 309 P CB 1.347 33.007 31.700 -0.067 0.000 1.013 310 F N 3.679 123.777 119.950 0.248 0.000 2.529 310 F HA 0.579 5.106 4.527 -0.000 0.000 0.320 310 F C 0.344 176.384 175.800 0.401 0.000 1.118 310 F CA -0.751 57.442 58.000 0.323 0.000 0.915 310 F CB 1.365 40.461 39.000 0.160 0.000 1.161 310 F HN 0.248 nan 8.300 nan 0.000 0.445 311 F N 0.094 120.213 119.950 0.282 0.000 2.639 311 F HA 0.972 5.499 4.527 -0.000 0.000 0.339 311 F C -0.630 175.426 175.800 0.427 0.000 1.071 311 F CA -1.329 56.865 58.000 0.323 0.000 0.994 311 F CB 1.840 41.043 39.000 0.337 0.000 1.341 311 F HN 0.388 nan 8.300 nan 0.000 0.498 315 V N 1.424 121.394 119.914 0.093 0.000 3.289 315 V HA -0.180 3.940 4.120 -0.000 0.000 0.267 315 V C 1.685 177.798 176.094 0.031 0.000 1.484 315 V CA 1.022 63.358 62.300 0.061 0.000 1.484 315 V CB -0.116 31.744 31.823 0.063 0.000 1.018 315 V HN 0.881 nan 8.190 nan 0.000 0.530 316 R N 2.254 122.765 120.500 0.019 0.000 2.018 316 R HA -0.137 4.203 4.340 -0.000 0.000 0.154 316 R C -2.006 174.282 176.300 -0.019 0.000 0.358 316 R CA -0.203 55.898 56.100 0.000 0.000 0.400 316 R CB -1.218 29.082 30.300 0.000 0.000 1.667 316 R HN 0.542 nan 8.270 nan 0.000 0.560 317 P HA -0.031 nan 4.420 nan 0.000 0.272 317 P C -0.135 177.100 177.300 -0.108 0.000 1.223 317 P CA -0.091 62.956 63.100 -0.089 0.000 0.784 317 P CB 0.828 32.475 31.700 -0.090 0.000 0.923 318 N N 1.168 119.771 118.700 -0.162 0.000 2.545 318 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 318 N C 1.204 176.620 175.510 -0.157 0.000 1.043 318 N CA 0.747 53.719 53.050 -0.131 0.000 0.879 318 N CB -0.579 37.842 38.487 -0.110 0.000 1.210 318 N HN 0.266 nan 8.380 nan 0.000 0.437 319 D N 0.736 120.975 120.400 -0.268 0.000 2.263 319 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 319 D C 0.121 176.324 176.300 -0.161 0.000 0.971 319 D CA 0.460 54.310 54.000 -0.250 0.000 0.867 319 D CB 0.123 40.645 40.800 -0.463 0.000 0.929 319 D HN 0.294 nan 8.370 nan 0.000 0.492 320 Q N 0.000 119.704 119.800 -0.161 0.000 2.315 320 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 320 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 320 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 320 Q HN 0.000 nan 8.270 nan 0.000 0.481