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 2b9n_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 0.023 0.000 1.184 39 Q N 1.014 120.733 119.800 -0.136 0.000 2.391 39 Q HA 0.060 4.400 4.340 -0.000 0.000 0.351 39 Q C 0.557 176.333 176.000 -0.373 0.000 1.308 39 Q CA 1.944 57.629 55.803 -0.196 0.000 1.007 39 Q CB -1.066 27.601 28.738 -0.119 0.000 1.115 39 Q HN 1.632 nan 8.270 nan 0.000 0.302 40 G N 1.194 109.526 108.800 -0.780 0.000 1.930 40 G HA2 0.280 4.240 3.960 -0.000 0.000 0.054 40 G HA3 0.280 4.240 3.960 -0.000 0.000 0.054 40 G C -1.230 172.048 174.900 -2.703 0.000 0.902 40 G CA -0.312 43.873 45.100 -1.525 0.000 1.168 40 G HN 1.029 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 -0.579 0.000 1.055 41 F CA -0.362 57.320 58.000 -0.530 0.000 0.918 41 F CB 0.258 38.642 39.000 -1.028 0.000 1.363 41 F HN 1.923 nan 8.300 nan 0.000 0.501 42 A N 1.180 124.083 122.820 0.138 0.000 2.549 42 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 42 A C -0.724 176.974 177.584 0.189 0.000 1.034 42 A CA -0.083 52.184 52.037 0.384 0.000 0.655 42 A CB 1.146 20.266 19.000 0.200 0.000 1.299 42 A HN 2.216 nan 8.150 nan 0.000 0.427 43 G N -0.942 107.884 108.800 0.043 0.000 2.588 43 G HA2 0.585 4.545 3.960 -0.000 0.000 0.281 43 G HA3 0.585 4.545 3.960 -0.000 0.000 0.281 43 G C -1.850 173.140 174.900 0.150 0.000 1.223 43 G CA -0.295 44.826 45.100 0.035 0.000 0.871 43 G HN 0.898 nan 8.290 nan 0.000 0.492 44 Y N 0.501 120.741 120.300 -0.099 0.000 2.650 44 Y HA 0.592 5.142 4.550 -0.000 0.000 0.331 44 Y C 0.564 176.429 175.900 -0.059 0.000 1.082 44 Y CA -1.261 56.790 58.100 -0.081 0.000 1.171 44 Y CB 1.445 39.875 38.460 -0.050 0.000 1.326 44 Y HN 0.226 nan 8.280 nan 0.000 0.513 45 K N 1.021 121.415 120.400 -0.009 0.000 2.349 45 K HA 0.408 4.728 4.320 -0.000 0.000 0.288 45 K C 0.293 176.878 176.600 -0.026 0.000 1.058 45 K CA 0.165 56.425 56.287 -0.045 0.000 0.953 45 K CB 1.152 33.600 32.500 -0.087 0.000 0.997 45 K HN 0.780 nan 8.250 nan 0.000 0.477 46 A N 3.403 126.188 122.820 -0.058 0.000 1.835 46 A HA 0.263 4.583 4.320 -0.000 0.000 0.213 46 A C 0.948 178.485 177.584 -0.080 0.000 1.210 46 A CA 1.478 53.454 52.037 -0.102 0.000 0.605 46 A CB -0.255 18.655 19.000 -0.149 0.000 0.860 46 A HN 0.862 nan 8.150 nan 0.000 0.447 47 G N -2.299 106.461 108.800 -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 -0.655 174.215 174.900 -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 -0.114 176.167 176.300 -0.031 0.000 1.215 48 M CA -0.176 55.103 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 1.913 nan 8.290 nan 0.000 0.464 62 R N 1.439 121.932 120.500 -0.012 0.000 1.094 62 R HA 0.069 4.409 4.340 -0.000 0.000 0.425 62 R C -0.011 176.284 176.300 -0.009 0.000 1.354 62 R CA 1.052 57.145 56.100 -0.010 0.000 1.170 62 R CB -1.264 29.029 30.300 -0.011 0.000 3.409 62 R HN 0.941 nan 8.270 nan 0.000 0.505 63 E N -0.431 119.764 120.200 -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 58.331 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 -0.497 108.300 108.800 -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 0.630 175.528 174.900 -0.003 0.000 1.153 64 G CA 1.833 46.930 45.100 -0.004 0.000 0.954 64 G HN 1.155 nan 8.290 nan 0.000 0.552 65 M N -0.279 119.320 119.600 -0.002 0.000 2.195 65 M HA 0.333 4.813 4.480 -0.000 0.000 0.243 65 M C 1.950 178.250 176.300 -0.000 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 0.189 4.539 4.350 -0.000 0.000 0.196 66 E C -0.434 176.166 176.600 -0.002 0.000 0.990 66 E CA 0.845 57.245 56.400 -0.000 0.000 0.886 66 E CB 0.338 30.039 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 -0.714 173.982 174.700 -0.005 0.000 0.996 67 T CA -0.659 61.439 62.100 -0.004 0.000 4.055 67 T CB -0.612 68.253 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 2.824 34.641 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 -0.841 176.447 177.300 -0.020 0.000 1.326 69 P CA -0.244 62.846 63.100 -0.016 0.000 0.844 69 P CB 2.479 34.170 31.700 -0.014 0.000 0.992 70 V N 1.681 121.581 119.914 -0.024 0.000 5.994 70 V HA 0.703 4.823 4.120 -0.000 0.000 0.290 70 V C 0.069 176.144 176.094 -0.031 0.000 1.597 70 V CA -0.080 62.202 62.300 -0.029 0.000 0.696 70 V CB 1.361 33.164 31.823 -0.033 0.000 1.436 70 V HN 0.832 nan 8.190 nan 0.000 0.409 71 T N -0.825 113.707 114.554 -0.037 0.000 2.977 71 T HA 0.546 4.896 4.350 -0.000 0.000 0.345 71 T C -1.142 173.527 174.700 -0.051 0.000 1.562 71 T CA -0.221 61.854 62.100 -0.043 0.000 1.090 71 T CB 1.020 69.864 68.868 -0.041 0.000 1.383 71 T HN 1.287 nan 8.240 nan 0.000 0.484 72 V N 0.499 120.376 119.914 -0.061 0.000 2.716 72 V HA 0.913 5.033 4.120 -0.000 0.000 0.304 72 V C -0.901 175.147 176.094 -0.077 0.000 1.053 72 V CA -0.955 61.301 62.300 -0.073 0.000 0.984 72 V CB 0.999 32.757 31.823 -0.109 0.000 1.021 72 V HN 0.923 nan 8.190 nan 0.000 0.467 73 I N 3.161 123.702 120.570 -0.048 0.000 2.571 73 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 73 I C -0.469 175.784 176.117 0.227 0.000 1.115 73 I CA -1.113 60.180 61.300 -0.012 0.000 1.045 73 I CB 1.760 39.688 38.000 -0.120 0.000 1.238 73 I HN 0.935 nan 8.210 nan 0.000 0.424 74 E N 3.873 124.239 120.200 0.277 0.000 2.197 74 E HA 0.742 5.092 4.350 -0.000 0.000 0.281 74 E C -0.946 175.876 176.600 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 32.029 29.700 0.540 0.000 1.093 74 E HN 0.540 nan 8.360 nan 0.000 0.394 75 T N 3.981 118.541 114.554 0.010 0.000 3.976 75 T HA 0.120 4.470 4.350 -0.000 0.000 0.365 75 T C -2.632 171.952 174.700 -0.193 0.000 0.833 75 T CA -0.689 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 -2.707 174.551 177.300 -0.069 0.000 1.419 76 P CA 0.159 63.163 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 0.010 177.188 177.300 -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 0.063 4.543 4.480 -0.000 0.000 0.183 78 M C 0.694 176.966 176.300 -0.045 0.000 1.633 78 M CA 0.578 55.874 55.300 -0.008 0.000 1.740 78 M CB -1.585 31.072 32.600 0.095 0.000 1.191 78 M HN 0.438 nan 8.290 nan 0.000 0.535 79 R N 0.185 120.458 120.500 -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 57.013 56.100 -0.323 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 0.269 123.479 122.820 0.650 0.000 2.410 80 A HA 0.491 4.811 4.320 -0.000 0.000 0.289 80 A C -0.568 177.165 177.584 0.249 0.000 1.200 80 A CA -0.462 51.923 52.037 0.580 0.000 0.751 80 A CB 1.148 20.360 19.000 0.353 0.000 1.161 80 A HN 0.629 nan 8.150 nan 0.000 0.459 81 V N 1.437 121.481 119.914 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 0.156 62.550 62.300 0.158 0.000 0.872 81 V CB -0.976 31.158 31.823 0.519 0.000 1.077 81 V HN 2.688 nan 8.190 nan 0.000 0.480 82 A N 4.329 127.021 122.820 -0.214 0.000 5.585 82 A HA -0.117 4.203 4.320 -0.000 0.000 0.295 82 A C -0.000 177.475 177.584 -0.181 0.000 1.985 82 A CA 1.530 53.401 52.037 -0.276 0.000 0.716 82 A CB -1.535 17.170 19.000 -0.492 0.000 1.237 82 A HN 1.807 nan 8.150 nan 0.000 0.371 83 L N -2.119 118.983 121.223 -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 1.080 43.066 42.059 -0.121 0.000 1.549 83 L HN 0.786 nan 8.230 nan 0.000 0.427 84 R N 1.962 122.348 120.500 -0.191 0.000 2.316 84 R HA 0.753 5.093 4.340 -0.000 0.000 0.314 84 R C -0.352 175.721 176.300 -0.377 0.000 1.069 84 R CA 0.002 55.926 56.100 -0.293 0.000 0.959 84 R CB 0.848 31.018 30.300 -0.217 0.000 0.987 84 R HN 0.678 nan 8.270 nan 0.000 0.446 85 A N 3.230 125.694 122.820 -0.593 0.000 2.565 85 A HA 0.419 4.739 4.320 -0.000 0.000 0.298 85 A C -1.381 175.844 177.584 -0.599 0.000 1.062 85 A CA -0.737 50.993 52.037 -0.511 0.000 0.723 85 A CB 0.793 19.662 19.000 -0.218 0.000 1.282 85 A HN 0.649 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 0.322 4.872 4.550 -0.000 0.000 0.267 86 Y C 0.684 176.573 175.900 -0.017 0.000 1.166 86 Y CA -0.624 57.464 58.100 -0.019 0.000 1.209 86 Y CB -0.392 38.059 38.460 -0.015 0.000 1.161 86 Y HN 0.759 nan 8.280 nan 0.000 0.534 94 R N -0.354 120.164 120.500 0.029 0.000 4.217 94 R HA 0.219 4.559 4.340 -0.000 0.000 0.251 94 R C -2.934 173.399 176.300 0.055 0.000 0.929 94 R CA -1.102 55.019 56.100 0.034 0.000 0.710 94 R CB 0.399 30.712 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 -1.008 176.309 177.300 0.029 0.000 1.343 95 P CA 0.287 63.428 63.100 0.068 0.000 0.826 95 P CB 0.382 32.116 31.700 0.056 0.000 0.956 96 L N 3.654 124.879 121.223 0.003 0.000 2.381 96 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 96 L C 1.198 177.970 176.870 -0.163 0.000 0.997 96 L CA -0.225 54.568 54.840 -0.078 0.000 0.818 96 L CB 2.628 44.629 42.059 -0.097 0.000 1.310 96 L HN 0.391 nan 8.230 nan 0.000 0.416 97 T N -1.220 113.238 114.554 -0.160 0.000 3.714 97 T HA 0.155 4.505 4.350 -0.000 0.000 0.244 97 T C -0.473 174.101 174.700 -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 69.244 68.868 -0.083 0.000 1.072 97 T HN 0.412 nan 8.240 nan 0.000 0.379 98 E N 1.627 121.707 120.200 -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 -0.410 0.000 0.762 98 E CB 2.777 32.399 29.700 -0.130 0.000 1.166 98 E HN 0.377 nan 8.360 nan 0.000 0.415 99 V N 1.445 120.822 119.914 -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 60.975 62.300 -0.747 0.000 1.013 99 V CB 1.118 32.737 31.823 -0.339 0.000 1.230 99 V HN 0.814 nan 8.190 nan 0.000 0.464 100 W N -0.469 120.881 121.300 0.083 0.000 2.272 100 W HA 0.332 4.992 4.660 0.000 0.000 0.286 100 W C -0.115 176.465 176.519 0.103 0.000 1.052 100 W CA -0.441 56.997 57.345 0.155 0.000 1.017 100 W CB 0.573 30.169 29.460 0.227 0.000 0.874 100 W HN 0.500 nan 8.180 nan 0.000 0.264 101 T N -1.511 113.139 114.554 0.161 0.000 3.855 101 T HA 0.188 4.538 4.350 -0.000 0.000 0.306 101 T C 0.088 174.711 174.700 -0.129 0.000 1.575 101 T CA -0.510 61.607 62.100 0.029 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 -0.734 0.000 1.016 102 D CA 1.210 54.723 54.000 -0.811 0.000 0.663 102 D CB 0.257 40.931 40.800 -0.209 0.000 1.137 102 D HN 0.806 nan 8.370 nan 0.000 0.571 103 E N 0.300 119.836 120.200 -1.107 0.000 2.694 103 E HA 0.048 4.398 4.350 -0.000 0.000 0.142 103 E C -0.034 176.352 176.600 -0.356 0.000 0.861 103 E CA -0.234 55.874 56.400 -0.487 0.000 1.387 103 E CB -0.222 29.308 29.700 -0.284 0.000 0.989 103 E HN 0.317 nan 8.360 nan 0.000 0.462 104 F N 0.750 120.723 119.950 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 0.101 58.121 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 -0.094 nan 8.300 nan 0.000 0.599 105 H N -0.760 118.462 119.070 0.255 0.000 3.797 105 H HA 0.071 4.627 4.556 -0.000 0.000 0.247 105 H C 1.577 176.961 175.328 0.094 0.000 1.242 105 H CA 1.818 57.935 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 0.418 nan 8.280 nan 0.000 1.084 106 S N -1.864 113.987 115.700 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 0.056 58.338 58.200 0.135 0.000 1.185 106 S CB 0.360 63.616 63.200 0.094 0.000 1.077 106 S HN 0.489 nan 8.310 nan 0.000 0.585 107 E N 2.329 122.576 120.200 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 0.471 56.874 56.400 0.005 0.000 0.843 107 E CB -0.502 29.169 29.700 -0.049 0.000 0.807 107 E HN 0.263 nan 8.360 nan 0.000 0.467 108 L N 1.865 123.074 121.223 -0.022 0.000 2.232 108 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 108 L C 1.508 178.292 176.870 -0.144 0.000 1.086 108 L CA 1.184 55.962 54.840 -0.104 0.000 0.789 108 L CB -0.585 41.425 42.059 -0.080 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 -0.062 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 -0.726 119.738 120.500 -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 -0.057 0.000 0.876 110 R HN -0.030 nan 8.270 nan 0.000 0.457 111 T N 0.317 114.809 114.554 -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 2.403 122.864 120.400 0.101 0.000 2.092 172 D HA 0.059 4.699 4.640 -0.000 0.000 0.203 172 D C 2.190 178.604 176.300 0.191 0.000 0.978 172 D CA 0.808 54.911 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 0.211 nan 8.370 nan 0.000 0.450 173 R N 0.322 120.932 120.500 0.183 0.000 2.248 173 R HA -0.216 4.124 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 1.302 57.536 56.100 0.224 0.000 0.894 173 R CB -1.542 28.809 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 2.039 178.923 176.870 0.025 0.000 1.105 174 L CA 1.531 56.373 54.840 0.004 0.000 0.775 174 L CB -0.883 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 1.351 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 0.006 119.091 119.070 0.024 0.000 2.421 176 H HA -0.267 4.289 4.556 -0.000 0.000 0.287 176 H C 1.825 177.159 175.328 0.009 0.000 1.129 176 H CA 1.959 58.020 56.048 0.023 0.000 1.179 176 H CB -0.514 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 0.822 123.711 122.820 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 -1.298 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 -0.826 120.384 121.223 -0.022 0.000 2.285 178 L HA -0.405 3.935 4.340 -0.000 0.000 0.224 178 L C 2.160 179.024 176.870 -0.010 0.000 1.096 178 L CA 2.034 56.858 54.840 -0.027 0.000 0.820 178 L CB -1.120 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 -0.152 120.247 120.400 -0.000 0.000 2.084 179 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 179 D C 2.105 178.435 176.300 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 0.429 nan 8.370 nan 0.000 0.453 180 I N -0.323 120.297 120.570 0.083 0.000 3.462 180 I HA -0.019 4.151 4.170 -0.000 0.000 0.290 180 I C 1.731 177.975 176.117 0.212 0.000 1.236 180 I CA 0.146 61.537 61.300 0.153 0.000 1.418 180 I CB 0.467 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 1.128 121.123 119.914 0.134 0.000 3.217 181 V HA -0.091 4.029 4.120 -0.000 0.000 0.264 181 V C 1.908 178.043 176.094 0.068 0.000 1.135 181 V CA 1.521 63.901 62.300 0.134 0.000 1.142 181 V CB -0.391 31.447 31.823 0.026 0.000 0.754 181 V HN 0.413 nan 8.190 nan 0.000 0.484 182 E N -0.828 119.396 120.200 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 56.709 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 0.496 120.915 120.400 0.032 0.000 2.203 183 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 183 D C 1.560 177.865 176.300 0.009 0.000 0.997 183 D CA 1.781 55.795 54.000 0.023 0.000 0.863 183 D CB 0.015 40.838 40.800 0.039 0.000 0.928 183 D HN 0.420 nan 8.370 nan 0.000 0.458 184 G N -1.938 106.870 108.800 0.013 0.000 3.655 184 G HA2 0.183 4.143 3.960 -0.000 0.000 0.219 184 G HA3 0.183 4.143 3.960 -0.000 0.000 0.219 184 G C 0.831 175.727 174.900 -0.006 0.000 0.933 184 G CA 0.414 45.509 45.100 -0.009 0.000 0.856 184 G HN 0.721 nan 8.290 nan 0.000 0.523 185 G N 0.678 109.493 108.800 0.026 0.000 3.400 185 G HA2 0.099 4.059 3.960 -0.000 0.000 0.111 185 G HA3 0.099 4.059 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 1.003 nan 8.290 nan 0.000 0.329 186 E N 0.912 120.978 120.200 -0.224 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 56.796 56.400 -0.584 0.000 1.115 186 E CB -0.088 29.433 29.700 -0.298 0.000 0.970 186 E HN 0.893 nan 8.360 nan 0.000 0.545 187 H N -2.571 116.510 119.070 0.018 0.000 4.397 187 H HA 0.427 4.983 4.556 -0.000 0.000 0.611 187 H C -1.190 174.144 175.328 0.011 0.000 1.899 187 H CA -0.159 55.903 56.048 0.024 0.000 1.650 187 H CB -0.450 29.342 29.762 0.050 0.000 3.097 187 H HN 0.750 nan 8.280 nan 0.000 0.451 188 A N 4.139 126.993 122.820 0.057 0.000 2.567 188 A HA 0.285 4.605 4.320 -0.000 0.000 0.240 188 A C 0.432 178.028 177.584 0.021 0.000 1.053 188 A CA 0.114 52.158 52.037 0.010 0.000 0.755 188 A CB 0.066 19.058 19.000 -0.014 0.000 0.978 188 A HN 0.686 nan 8.150 nan 0.000 0.507 189 M N 2.721 122.321 119.600 0.001 0.000 2.368 189 M HA 0.417 4.897 4.480 -0.000 0.000 0.311 189 M C 0.157 176.436 176.300 -0.035 0.000 1.168 189 M CA -0.195 55.096 55.300 -0.016 0.000 1.044 189 M CB 0.901 33.538 32.600 0.062 0.000 1.506 189 M HN 1.091 nan 8.290 nan 0.000 0.475 193 F N 5.209 125.087 119.950 -0.121 0.000 2.016 193 F HA -0.188 4.339 4.527 0.000 0.000 0.449 193 F C 1.276 177.067 175.800 -0.015 0.000 0.873 193 F CA 1.113 59.105 58.000 -0.013 0.000 0.980 193 F CB -0.427 38.638 39.000 0.107 0.000 0.765 193 F HN 0.168 nan 8.300 nan 0.000 0.495 194 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 -0.232 176.084 176.300 0.026 0.000 1.551 194 R CA -0.718 55.411 56.100 0.048 0.000 0.855 194 R CB 0.019 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 1.023 123.849 122.820 0.010 0.000 2.539 195 A HA 0.489 4.809 4.320 -0.000 0.000 0.306 195 A C 0.334 177.915 177.584 -0.006 0.000 1.392 195 A CA 0.330 52.368 52.037 0.003 0.000 1.060 195 A CB -0.977 18.025 19.000 0.003 0.000 1.134 195 A HN 0.837 nan 8.150 nan 0.000 0.542 196 G N 2.395 111.183 108.800 -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 -0.593 174.288 174.900 -0.030 0.000 1.067 196 G CA 0.125 45.207 45.100 -0.029 0.000 1.251 196 G HN 0.836 nan 8.290 nan 0.000 0.560 197 E N -0.706 119.445 120.200 -0.081 0.000 2.429 197 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 197 E C -1.395 175.106 176.600 -0.165 0.000 0.953 197 E CA -1.001 55.350 56.400 -0.082 0.000 0.787 197 E CB 1.819 31.439 29.700 -0.134 0.000 1.307 197 E HN 0.270 nan 8.360 nan 0.000 0.458 198 Y N 0.676 120.904 120.300 -0.120 0.000 2.863 198 Y HA 0.424 4.974 4.550 -0.000 0.000 0.348 198 Y C 0.199 176.039 175.900 -0.101 0.000 1.028 198 Y CA -0.386 57.672 58.100 -0.069 0.000 1.213 198 Y CB 1.087 39.526 38.460 -0.036 0.000 1.120 198 Y HN 0.601 nan 8.280 nan 0.000 0.598 199 A N 1.099 123.923 122.820 0.006 0.000 2.336 199 A HA 0.648 4.968 4.320 -0.000 0.000 0.278 199 A C -0.696 177.074 177.584 0.310 0.000 1.371 199 A CA -0.207 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 -1.801 118.831 120.400 0.387 0.000 2.857 200 D HA 0.538 5.178 4.640 -0.000 0.000 0.227 200 D C -1.292 175.222 176.300 0.356 0.000 1.192 200 D CA -0.046 54.136 54.000 0.302 0.000 0.857 200 D CB 1.907 42.833 40.800 0.210 0.000 1.645 200 D HN 0.265 nan 8.370 nan 0.000 0.482 201 V N 0.203 120.293 119.914 0.293 0.000 2.769 201 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 201 V C -0.259 175.971 176.094 0.227 0.000 1.061 201 V CA -1.037 61.448 62.300 0.310 0.000 0.931 201 V CB 1.868 33.850 31.823 0.265 0.000 1.010 201 V HN 0.719 nan 8.190 nan 0.000 0.433 202 A N 2.613 125.593 122.820 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 0.144 0.000 2.583 203 G HA2 0.446 4.406 3.960 -0.000 0.000 0.275 203 G HA3 0.446 4.406 3.960 -0.000 0.000 0.275 203 G C -0.391 174.565 174.900 0.093 0.000 1.342 203 G CA -0.183 44.975 45.100 0.096 0.000 1.030 203 G HN 0.862 nan 8.290 nan 0.000 0.520 204 V N 1.122 121.068 119.914 0.053 0.000 2.349 204 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 204 V C 1.269 177.404 176.094 0.067 0.000 1.014 204 V CA 0.012 62.356 62.300 0.073 0.000 0.826 204 V CB -0.055 31.811 31.823 0.073 0.000 1.009 204 V HN 1.347 nan 8.190 nan 0.000 0.431 205 T N 3.684 118.293 114.554 0.090 0.000 3.100 205 T HA -0.295 4.055 4.350 -0.000 0.000 0.094 205 T C 0.195 174.921 174.700 0.043 0.000 1.784 205 T CA 1.558 63.702 62.100 0.073 0.000 0.801 205 T CB -0.286 68.686 68.868 0.173 0.000 0.809 205 T HN 0.739 nan 8.240 nan 0.000 0.351 206 K N 0.029 120.457 120.400 0.048 0.000 2.545 206 K HA 0.424 4.744 4.320 -0.000 0.000 0.291 206 K C 0.001 176.615 176.600 0.025 0.000 1.093 206 K CA -0.150 56.157 56.287 0.034 0.000 1.012 206 K CB 0.747 33.243 32.500 -0.005 0.000 1.354 206 K HN 0.924 nan 8.250 nan 0.000 0.460 207 G N 3.008 111.881 108.800 0.122 0.000 2.306 207 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 207 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 207 G C 0.711 175.632 174.900 0.035 0.000 0.578 207 G CA 0.684 45.894 45.100 0.183 0.000 2.068 207 G HN 0.589 nan 8.290 nan 0.000 0.535 208 K N 0.294 120.632 120.400 -0.104 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 -0.091 0.000 1.052 208 K CA 0.919 57.154 56.287 -0.087 0.000 0.969 208 K CB 0.038 32.475 32.500 -0.105 0.000 0.761 208 K HN 0.763 nan 8.250 nan 0.000 0.459 209 G N 0.096 108.769 108.800 -0.213 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 -0.481 174.385 174.900 -0.056 0.000 1.248 209 G CA -0.211 44.832 45.100 -0.095 0.000 0.989 209 G HN 0.264 nan 8.290 nan 0.000 0.559 210 T N -1.191 113.378 114.554 0.027 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 0.033 0.000 0.977 210 T CA 0.327 62.452 62.100 0.042 0.000 0.961 210 T CB 1.704 70.608 68.868 0.061 0.000 0.944 210 T HN 0.938 nan 8.240 nan 0.000 0.481 211 Q N 2.972 122.793 119.800 0.036 0.000 2.418 211 Q HA 0.602 4.942 4.340 -0.000 0.000 0.276 211 Q C 0.163 176.194 176.000 0.052 0.000 1.081 211 Q CA -0.637 55.187 55.803 0.035 0.000 0.864 211 Q CB 1.837 30.588 28.738 0.022 0.000 1.384 211 Q HN 0.852 nan 8.270 nan 0.000 0.467 212 G N 1.510 110.337 108.800 0.044 0.000 2.544 212 G HA2 0.238 4.198 3.960 -0.000 0.000 0.242 212 G HA3 0.238 4.198 3.960 -0.000 0.000 0.242 212 G C -1.771 173.177 174.900 0.079 0.000 1.247 212 G CA -0.916 44.212 45.100 0.048 0.000 0.840 212 G HN 0.571 nan 8.290 nan 0.000 0.578 213 P HA -0.110 nan 4.420 nan 0.000 0.229 213 P C 1.675 179.051 177.300 0.127 0.000 1.147 213 P CA 0.176 63.341 63.100 0.108 0.000 0.766 213 P CB -0.028 31.693 31.700 0.035 0.000 0.775 214 V N 2.226 122.194 119.914 0.090 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 0.079 0.000 0.997 214 V CA 2.493 64.838 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 0.569 120.996 120.400 0.046 0.000 2.057 215 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 215 K C 2.064 178.661 176.600 -0.004 0.000 1.049 215 K CA 1.595 57.889 56.287 0.012 0.000 0.931 215 K CB -0.536 31.957 32.500 -0.011 0.000 0.714 215 K HN 0.317 nan 8.250 nan 0.000 0.440 216 R N 0.033 120.554 120.500 0.035 0.000 2.159 216 R HA -0.174 4.166 4.340 -0.000 0.000 0.252 216 R C -0.008 176.241 176.300 -0.085 0.000 1.144 216 R CA 1.712 57.833 56.100 0.034 0.000 0.961 216 R CB -0.414 30.026 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 -0.019 0.000 2.934 217 W HA 0.367 5.027 4.660 -0.000 0.000 0.333 217 W C -0.268 176.243 176.519 -0.012 0.000 1.035 217 W CA -0.780 56.556 57.345 -0.016 0.000 1.256 217 W CB 1.151 30.606 29.460 -0.010 0.000 1.306 217 W HN 0.113 nan 8.180 nan 0.000 0.430 218 G N 1.874 110.760 108.800 0.143 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 45.675 45.100 0.101 0.000 0.867 218 G HN 0.667 nan 8.290 nan 0.000 0.473 219 V N 1.797 121.762 119.914 0.085 0.000 3.002 219 V HA 0.169 4.289 4.120 -0.000 0.000 0.259 219 V C -0.386 175.739 176.094 0.052 0.000 1.748 219 V CA -1.033 61.309 62.300 0.070 0.000 0.954 219 V CB 1.378 33.247 31.823 0.076 0.000 1.323 219 V HN 1.039 nan 8.190 nan 0.000 0.458 220 Q N 2.299 122.123 119.800 0.041 0.000 2.261 220 Q HA 0.604 4.944 4.340 -0.000 0.000 0.252 220 Q C -0.612 175.414 176.000 0.042 0.000 0.915 220 Q CA -0.367 55.457 55.803 0.036 0.000 0.915 220 Q CB 1.507 30.261 28.738 0.026 0.000 1.204 220 Q HN 0.706 nan 8.270 nan 0.000 0.421 221 K N 1.536 121.965 120.400 0.048 0.000 2.354 221 K HA 0.462 4.782 4.320 -0.000 0.000 0.238 221 K C -0.993 175.651 176.600 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 2.261 122.829 120.500 0.114 0.000 3.958 222 R HA -0.161 4.179 4.340 -0.000 0.000 0.186 222 R C 0.145 176.494 176.300 0.081 0.000 0.520 222 R CA 0.630 56.810 56.100 0.133 0.000 0.917 222 R CB -0.881 29.554 30.300 0.225 0.000 1.014 222 R HN 0.336 nan 8.270 nan 0.000 0.296 223 K N 1.500 121.925 120.400 0.042 0.000 2.706 223 K HA 0.224 4.544 4.320 -0.000 0.000 0.290 223 K C 0.946 177.571 176.600 0.043 0.000 1.063 223 K CA 0.272 56.572 56.287 0.023 0.000 0.967 223 K CB 0.197 32.687 32.500 -0.017 0.000 1.157 223 K HN 0.643 nan 8.250 nan 0.000 0.476 224 G N 0.144 108.964 108.800 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 -0.029 174.925 174.900 0.090 0.000 1.129 224 G CA -0.250 44.879 45.100 0.048 0.000 0.912 224 G HN 0.546 nan 8.290 nan 0.000 0.443 225 K N 0.626 121.089 120.400 0.105 0.000 3.542 225 K HA -0.138 4.182 4.320 -0.000 0.000 0.243 225 K C 0.286 176.946 176.600 0.100 0.000 1.108 225 K CA 0.964 57.348 56.287 0.162 0.000 0.988 225 K CB -0.854 31.824 32.500 0.297 0.000 1.367 225 K HN 0.706 nan 8.250 nan 0.000 0.583 226 H N -2.393 116.604 119.070 -0.121 0.000 3.676 226 H HA 0.273 4.829 4.556 -0.000 0.000 0.268 226 H C 0.533 175.816 175.328 -0.075 0.000 1.127 226 H CA 0.281 56.208 56.048 -0.203 0.000 1.162 226 H CB 0.525 30.065 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 0.196 4.516 4.320 -0.000 0.000 0.212 227 A C 1.385 179.025 177.584 0.094 0.000 1.230 227 A CA 0.628 52.718 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 -2.142 118.415 120.500 0.095 0.000 3.969 228 R HA 0.141 4.481 4.340 -0.000 0.000 0.120 228 R C 0.101 176.488 176.300 0.145 0.000 0.681 228 R CA 0.062 56.219 56.100 0.096 0.000 1.259 228 R CB -0.771 29.558 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 0.609 176.812 176.000 0.337 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 -0.069 0.000 1.426 229 Q HN 0.627 nan 8.270 nan 0.000 0.304 230 G N -0.533 108.372 108.800 0.176 0.000 2.438 230 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.333 230 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.333 230 G C -0.086 174.906 174.900 0.153 0.000 0.922 230 G CA 0.738 45.914 45.100 0.126 0.000 0.763 230 G HN 0.577 nan 8.290 nan 0.000 0.511 231 W N -0.999 120.302 121.300 0.002 0.000 2.181 231 W HA 0.778 5.438 4.660 0.000 0.000 0.415 231 W C 1.195 177.725 176.519 0.018 0.000 1.689 231 W CA -0.266 57.089 57.345 0.016 0.000 1.859 231 W CB 0.639 30.119 29.460 0.032 0.000 1.425 231 W HN 0.419 nan 8.180 nan 0.000 0.713 232 R N -1.389 119.285 120.500 0.291 0.000 3.828 232 R HA -0.010 4.330 4.340 -0.000 0.000 0.241 232 R C -1.160 175.203 176.300 0.105 0.000 0.816 232 R CA -1.454 54.749 56.100 0.172 0.000 0.726 232 R CB -0.477 29.886 30.300 0.106 0.000 1.642 232 R HN 0.384 nan 8.270 nan 0.000 0.440 233 R N 1.988 122.529 120.500 0.068 0.000 3.033 233 R HA -0.128 4.212 4.340 -0.000 0.000 0.215 233 R C -0.616 175.701 176.300 0.028 0.000 0.815 233 R CA 1.312 57.439 56.100 0.045 0.000 1.002 233 R CB -0.296 30.020 30.300 0.028 0.000 0.962 233 R HN 0.476 nan 8.270 nan 0.000 0.382 234 R N 1.517 122.036 120.500 0.033 0.000 7.734 234 R HA 0.004 4.344 4.340 -0.000 0.000 0.253 234 R C -0.625 175.691 176.300 0.027 0.000 0.827 234 R CA -0.646 55.462 56.100 0.014 0.000 1.919 234 R CB -0.106 30.187 30.300 -0.012 0.000 1.153 234 R HN 0.334 nan 8.270 nan 0.000 0.927 235 I N 1.378 121.951 120.570 0.005 0.000 3.466 235 I HA -0.056 4.114 4.170 -0.000 0.000 0.272 235 I C 1.739 177.861 176.117 0.007 0.000 1.305 235 I CA 1.512 62.811 61.300 -0.002 0.000 1.307 235 I CB 0.499 38.476 38.000 -0.038 0.000 1.365 235 I HN 0.961 nan 8.210 nan 0.000 0.629 236 G N 2.753 111.551 108.800 -0.003 0.000 2.437 236 G HA2 0.002 3.962 3.960 -0.000 0.000 0.212 236 G HA3 0.002 3.962 3.960 -0.000 0.000 0.212 236 G C 0.591 175.477 174.900 -0.022 0.000 1.174 236 G CA 0.358 45.459 45.100 0.001 0.000 0.811 236 G HN 0.600 nan 8.290 nan 0.000 0.537 237 N N -2.112 116.559 118.700 -0.048 0.000 3.261 237 N HA 0.330 5.070 4.740 -0.000 0.000 0.248 237 N C -0.374 175.082 175.510 -0.089 0.000 1.498 237 N CA -0.578 52.429 53.050 -0.073 0.000 0.884 237 N CB 1.074 39.510 38.487 -0.084 0.000 1.428 237 N HN -0.150 nan 8.380 nan 0.000 0.517 238 L N -0.346 120.812 121.223 -0.108 0.000 3.361 238 L HA 0.636 4.976 4.340 -0.000 0.000 0.187 238 L C 1.111 177.912 176.870 -0.115 0.000 1.335 238 L CA 0.223 54.997 54.840 -0.109 0.000 1.736 238 L CB -1.046 40.949 42.059 -0.107 0.000 1.878 238 L HN 0.659 nan 8.230 nan 0.000 0.899 239 G N -0.513 108.207 108.800 -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 -2.579 172.202 174.900 -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 0.173 nan 4.420 nan 0.000 0.291 240 P C 0.199 177.371 177.300 -0.212 0.000 1.287 240 P CA -0.334 62.629 63.100 -0.228 0.000 0.767 240 P CB 0.732 32.392 31.700 -0.067 0.000 1.290 241 W N -0.905 120.393 121.300 -0.004 0.000 2.539 241 W HA 0.030 4.690 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 0.865 58.208 57.345 -0.003 0.000 1.403 241 W CB -1.227 28.232 29.460 -0.002 0.000 1.168 241 W HN 0.310 nan 8.180 nan 0.000 0.489 242 N N 0.039 118.892 118.700 0.255 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 1.121 54.254 53.050 0.137 0.000 0.848 242 N CB -1.596 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 31.689 31.700 0.010 0.000 0.774 244 S N -3.387 112.323 115.700 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 0.087 58.295 58.200 0.013 0.000 0.675 244 S CB -0.801 62.405 63.200 0.010 0.000 1.031 244 S HN 0.258 nan 8.310 nan 0.000 0.558 245 R N 1.049 121.549 120.500 -0.000 0.000 3.707 245 R HA -0.310 4.030 4.340 -0.000 0.000 0.437 245 R C 0.100 176.381 176.300 -0.031 0.000 0.391 245 R CA 2.642 58.734 56.100 -0.013 0.000 0.833 245 R CB -1.488 28.808 30.300 -0.007 0.000 0.690 245 R HN 0.763 nan 8.270 nan 0.000 0.397 246 V N -0.204 119.692 119.914 -0.029 0.000 3.159 246 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 246 V C -0.822 175.251 176.094 -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 34.017 31.823 -0.041 0.000 1.060 246 V HN 0.369 nan 8.190 nan 0.000 0.437 247 R N 0.389 120.862 120.500 -0.045 0.000 2.732 247 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 247 R C 0.489 176.762 176.300 -0.046 0.000 0.976 247 R CA -0.221 55.854 56.100 -0.041 0.000 0.963 247 R CB 1.453 31.725 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 1.208 175.781 174.600 -0.046 0.000 0.951 248 S CA 0.379 58.559 58.200 -0.035 0.000 0.954 248 S CB -0.470 62.720 63.200 -0.017 0.000 0.780 248 S HN 0.758 nan 8.310 nan 0.000 0.509 249 T N 0.153 114.669 114.554 -0.062 0.000 2.925 249 T HA 0.162 4.512 4.350 -0.000 0.000 0.232 249 T C 0.800 175.415 174.700 -0.143 0.000 1.055 249 T CA 0.250 62.305 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 0.056 4.176 4.120 -0.000 0.000 0.303 250 V C -1.112 174.750 176.094 -0.385 0.000 1.058 250 V CA -0.843 61.293 62.300 -0.274 0.000 1.228 250 V CB -0.535 31.160 31.823 -0.213 0.000 0.861 250 V HN 0.579 nan 8.190 nan 0.000 0.484 251 P HA 0.026 nan 4.420 nan 0.000 0.314 251 P C -0.235 176.776 177.300 -0.482 0.000 1.376 251 P CA 0.315 62.940 63.100 -0.793 0.000 0.821 251 P CB 0.449 30.817 31.700 -2.219 0.000 1.691 252 Q N -2.948 116.626 119.800 -0.375 0.000 2.832 252 Q HA 0.171 4.511 4.340 -0.000 0.000 0.329 252 Q C -0.152 175.827 176.000 -0.035 0.000 0.816 252 Q CA -0.553 55.142 55.803 -0.181 0.000 0.804 252 Q CB -0.071 28.618 28.738 -0.083 0.000 1.376 252 Q HN 0.251 nan 8.270 nan 0.000 0.503 253 Q N 0.659 120.473 119.800 0.023 0.000 2.177 253 Q HA 0.146 4.486 4.340 -0.000 0.000 0.148 253 Q C 0.449 176.533 176.000 0.141 0.000 0.817 253 Q CA 0.306 56.166 55.803 0.096 0.000 1.023 253 Q CB -0.918 27.853 28.738 0.055 0.000 1.514 253 Q HN 0.562 nan 8.270 nan 0.000 0.352 254 G N 1.905 110.848 108.800 0.239 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 -0.125 174.900 174.900 0.208 0.000 0.686 254 G CA -0.387 44.868 45.100 0.257 0.000 2.105 254 G HN 0.477 nan 8.290 nan 0.000 0.562 255 Q N 0.082 119.959 119.800 0.128 0.000 2.768 255 Q HA -0.072 4.268 4.340 -0.000 0.000 0.388 255 Q C 0.976 177.017 176.000 0.068 0.000 1.510 255 Q CA 1.628 57.468 55.803 0.061 0.000 0.882 255 Q CB -0.049 28.737 28.738 0.080 0.000 1.316 255 Q HN 0.716 nan 8.270 nan 0.000 0.573 256 T N -3.459 111.045 114.554 -0.083 0.000 2.647 256 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 256 T C 0.708 175.144 174.700 -0.439 0.000 1.126 256 T CA -0.188 61.947 62.100 0.058 0.000 1.040 256 T CB 1.621 70.444 68.868 -0.075 0.000 1.472 256 T HN 1.131 nan 8.240 nan 0.000 0.500 257 G N -0.316 108.360 108.800 -0.207 0.000 2.217 257 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 257 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 257 G C 0.478 175.341 174.900 -0.061 0.000 0.990 257 G CA 0.645 45.600 45.100 -0.241 0.000 0.627 257 G HN 0.931 nan 8.290 nan 0.000 0.522 258 Y N 0.027 120.423 120.300 0.161 0.000 2.445 258 Y HA 0.393 4.943 4.550 0.000 0.000 0.247 258 Y C 1.493 177.416 175.900 0.039 0.000 1.129 258 Y CA -0.602 57.526 58.100 0.048 0.000 1.251 258 Y CB 0.228 38.667 38.460 -0.034 0.000 1.176 258 Y HN 0.290 nan 8.280 nan 0.000 0.522 259 H N 1.830 120.943 119.070 0.070 0.000 3.016 259 H HA -0.018 4.538 4.556 0.000 0.000 0.345 259 H C 0.087 175.440 175.328 0.041 0.000 1.066 259 H CA 0.311 56.384 56.048 0.041 0.000 1.390 259 H CB 0.387 30.142 29.762 -0.011 0.000 1.344 259 H HN 0.275 nan 8.280 nan 0.000 0.605 260 Q N 3.043 122.924 119.800 0.136 0.000 3.247 260 Q HA 0.143 4.483 4.340 -0.000 0.000 0.326 260 Q C 0.010 176.060 176.000 0.083 0.000 1.402 260 Q CA -0.169 55.685 55.803 0.086 0.000 0.994 260 Q CB 0.089 28.851 28.738 0.041 0.000 1.647 260 Q HN 0.370 nan 8.270 nan 0.000 0.523 261 R N 0.278 120.833 120.500 0.091 0.000 2.801 261 R HA 0.399 4.739 4.340 -0.000 0.000 0.273 261 R C 0.498 176.834 176.300 0.061 0.000 1.080 261 R CA 0.398 56.533 56.100 0.059 0.000 1.197 261 R CB 0.702 31.019 30.300 0.028 0.000 1.109 261 R HN 0.288 nan 8.270 nan 0.000 0.535 262 T N -1.720 112.864 114.554 0.050 0.000 2.686 262 T HA 0.240 4.590 4.350 -0.000 0.000 0.289 262 T C -1.805 172.929 174.700 0.056 0.000 1.783 262 T CA -0.142 62.000 62.100 0.069 0.000 0.966 262 T CB 0.513 69.431 68.868 0.084 0.000 2.034 262 T HN 0.902 nan 8.240 nan 0.000 0.436 263 E N -0.824 119.420 120.200 0.074 0.000 1.513 263 E HA 0.641 4.991 4.350 -0.000 0.000 0.186 263 E C -1.552 175.100 176.600 0.088 0.000 1.981 263 E CA -0.964 55.475 56.400 0.066 0.000 1.180 263 E CB 0.291 30.026 29.700 0.059 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 0.094 0.000 2.309 264 L HA 0.478 4.818 4.340 -0.000 0.000 0.240 264 L C -0.385 176.586 176.870 0.167 0.000 1.136 264 L CA -0.767 54.138 54.840 0.109 0.000 0.985 264 L CB 0.925 43.022 42.059 0.064 0.000 1.572 264 L HN 0.931 nan 8.230 nan 0.000 0.426 265 N N -0.272 118.532 118.700 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 0.695 0.000 0.969 265 N CA 0.487 53.732 53.050 0.325 0.000 0.786 265 N CB -1.204 37.379 38.487 0.161 0.000 0.917 265 N HN 0.560 nan 8.380 nan 0.000 0.541 266 K N 1.472 122.157 120.400 0.474 0.000 2.219 266 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 266 K C 0.201 176.687 176.600 -0.189 0.000 1.104 266 K CA -0.359 56.022 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 2.662 122.704 120.500 -0.763 0.000 2.265 267 R HA 0.312 4.652 4.340 -0.000 0.000 0.314 267 R C -0.357 175.695 176.300 -0.413 0.000 1.053 267 R CA -0.661 54.756 56.100 -1.138 0.000 0.931 267 R CB 0.717 30.149 30.300 -1.446 0.000 1.024 267 R HN 0.402 nan 8.270 nan 0.000 0.457 268 L N 4.335 125.408 121.223 -0.250 0.000 2.325 268 L HA 0.258 4.598 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 -0.802 53.982 54.840 -0.094 0.000 0.804 268 L CB 1.168 43.250 42.059 0.039 0.000 1.200 268 L HN 0.768 nan 8.230 nan 0.000 0.436 269 I N 1.365 121.900 120.570 -0.059 0.000 2.681 269 I HA 0.214 4.384 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 -0.366 37.611 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 0.690 5.330 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 53.501 54.000 0.005 0.000 0.888 270 D CB 1.876 42.678 40.800 0.002 0.000 1.397 270 D HN 0.037 nan 8.370 nan 0.000 0.461 271 I N -1.694 118.888 120.570 0.019 0.000 3.021 271 I HA 0.696 4.866 4.170 -0.000 0.000 0.305 271 I C -0.724 175.405 176.117 0.022 0.000 1.434 271 I CA -0.857 60.457 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 1.754 110.571 108.800 0.028 0.000 2.673 272 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 272 G HA3 0.559 4.519 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 -0.365 119.838 120.200 0.006 0.000 2.171 273 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 273 E C 0.001 176.607 176.600 0.011 0.000 0.916 273 E CA -0.659 55.733 56.400 -0.013 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 -0.908 175.899 177.300 -0.822 0.000 1.247 292 P CA 0.594 63.398 63.100 -0.493 0.000 0.876 292 P CB -0.312 31.166 31.700 -0.370 0.000 0.928 293 Y N 0.430 120.711 120.300 -0.031 0.000 2.588 293 Y HA 0.578 5.128 4.550 -0.000 0.000 0.343 293 Y C 0.636 176.502 175.900 -0.057 0.000 1.065 293 Y CA -0.806 57.264 58.100 -0.049 0.000 1.038 293 Y CB 2.198 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 0.178 114.802 114.554 0.117 0.000 2.863 294 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 294 T C -1.372 173.324 174.700 -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 3.142 124.361 121.223 -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 -0.919 53.909 54.840 -0.020 0.000 0.807 295 L CB 1.585 43.636 42.059 -0.012 0.000 1.226 295 L HN 0.633 nan 8.230 nan 0.000 0.433 296 V N 3.430 123.320 119.914 -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 -0.947 61.324 62.300 -0.049 0.000 0.982 296 V CB 2.298 34.093 31.823 -0.047 0.000 1.039 296 V HN 0.646 nan 8.190 nan 0.000 0.437 297 K N 2.507 122.862 120.400 -0.074 0.000 2.300 297 K HA 0.588 4.908 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 0.099 56.342 56.287 -0.074 0.000 0.958 297 K CB 1.022 33.445 32.500 -0.129 0.000 1.318 297 K HN 1.124 nan 8.250 nan 0.000 0.448 298 G N 1.593 110.375 108.800 -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 0.369 175.260 174.900 -0.015 0.000 0.923 298 G CA 0.011 45.101 45.100 -0.016 0.000 0.779 298 G HN 0.509 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 2.168 nan 8.310 nan 0.000 0.412 300 V N 2.700 122.607 119.914 -0.010 0.000 5.359 300 V HA -0.130 3.990 4.120 -0.000 0.000 0.278 300 V C -1.707 174.387 176.094 -0.000 0.000 0.622 300 V CA 0.832 63.127 62.300 -0.008 0.000 0.649 300 V CB -2.197 29.624 31.823 -0.003 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 1.488 178.788 177.300 0.001 0.000 1.172 301 P CA 1.730 64.829 63.100 -0.002 0.000 0.759 301 P CB 0.280 31.964 31.700 -0.026 0.000 0.843 302 G N -0.168 108.628 108.800 -0.007 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 -2.189 172.700 174.900 -0.019 0.000 1.451 302 G CA 0.291 45.385 45.100 -0.009 0.000 0.978 302 G HN 0.310 nan 8.290 nan 0.000 0.771 303 P HA 0.399 nan 4.420 nan 0.000 0.275 303 P C -0.794 176.472 177.300 -0.058 0.000 1.266 303 P CA 0.133 63.208 63.100 -0.042 0.000 0.793 303 P CB 0.299 31.953 31.700 -0.077 0.000 1.074 304 D N -0.912 119.455 120.400 -0.056 0.000 2.294 304 D HA 0.230 4.870 4.640 -0.000 0.000 0.250 304 D C 0.054 176.320 176.300 -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 -0.021 0.000 1.158 304 D HN 0.161 nan 8.370 nan 0.000 0.453 305 K N 0.836 121.213 120.400 -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 0.543 56.812 56.287 -0.029 0.000 1.029 305 K CB 0.246 32.730 32.500 -0.026 0.000 0.862 305 K HN 0.481 nan 8.250 nan 0.000 0.501 306 R N -1.128 119.397 120.500 0.041 0.000 3.963 306 R HA -0.220 4.120 4.340 -0.000 0.000 0.394 306 R C -0.221 176.216 176.300 0.230 0.000 1.131 306 R CA 0.530 56.721 56.100 0.151 0.000 1.059 306 R CB -2.040 28.319 30.300 0.097 0.000 1.614 306 R HN 0.464 nan 8.270 nan 0.000 0.546 307 L N 0.497 121.647 121.223 -0.122 0.000 2.400 307 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 307 L C 0.843 176.480 176.870 -2.055 0.000 1.061 307 L CA -1.004 53.443 54.840 -0.654 0.000 0.799 307 L CB 1.343 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 2.869 121.545 119.914 -2.064 0.000 2.370 308 V HA 0.192 4.312 4.120 -0.000 0.000 0.257 308 V C -2.187 173.634 176.094 -0.454 0.000 1.064 308 V CA -1.077 60.244 62.300 -1.632 0.000 0.975 308 V CB 0.083 31.834 31.823 -0.120 0.000 1.067 308 V HN 0.506 nan 8.190 nan 0.000 0.485 309 P HA 0.603 nan 4.420 nan 0.000 0.306 309 P C -1.323 175.863 177.300 -0.190 0.000 1.385 309 P CA -0.643 62.394 63.100 -0.105 0.000 0.915 309 P CB 1.344 33.004 31.700 -0.067 0.000 1.013 310 F N 3.680 123.778 119.950 0.248 0.000 2.529 310 F HA 0.579 5.105 4.527 -0.000 0.000 0.320 310 F C 0.343 176.384 175.800 0.401 0.000 1.118 310 F CA -0.752 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 0.097 120.216 119.950 0.282 0.000 2.639 311 F HA 0.972 5.499 4.527 -0.000 0.000 0.339 311 F C -0.630 175.427 175.800 0.427 0.000 1.071 311 F CA -1.328 56.866 58.000 0.323 0.000 0.994 311 F CB 1.840 41.042 39.000 0.337 0.000 1.341 311 F HN 0.388 nan 8.300 nan 0.000 0.498 315 V N 1.421 121.391 119.914 0.093 0.000 3.289 315 V HA -0.180 3.940 4.120 -0.000 0.000 0.267 315 V C 1.686 177.799 176.094 0.031 0.000 1.484 315 V CA 1.024 63.360 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 2.248 122.760 120.500 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 -1.220 29.081 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 -0.135 177.101 177.300 -0.108 0.000 1.223 317 P CA -0.088 62.958 63.100 -0.089 0.000 0.784 317 P CB 0.827 32.473 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 53.718 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 0.265 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 -0.251 0.000 0.867 319 D CB 0.122 40.644 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