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 1yl3_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 0.000 176.012 176.094 -0.136 0.000 1.182 38 V CA 0.000 62.243 62.300 -0.096 0.000 1.235 38 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 39 Q N 1.260 120.952 119.800 -0.180 0.000 2.527 39 Q HA 0.128 4.468 4.340 -0.000 0.000 0.239 39 Q C 0.202 176.011 176.000 -0.318 0.000 1.336 39 Q CA 1.935 57.614 55.803 -0.207 0.000 0.764 39 Q CB -0.975 27.700 28.738 -0.105 0.000 0.859 39 Q HN 1.780 nan 8.270 nan 0.000 0.306 40 G N 1.448 109.853 108.800 -0.658 0.000 2.293 40 G HA2 0.256 4.216 3.960 -0.000 0.000 0.282 40 G HA3 0.256 4.216 3.960 -0.000 0.000 0.282 40 G C -1.580 172.291 174.900 -1.716 0.000 1.299 40 G CA -0.581 43.897 45.100 -1.037 0.000 1.018 40 G HN 0.737 nan 8.290 nan 0.000 0.478 41 F N -0.007 119.684 119.950 -0.431 0.000 2.588 41 F HA 0.854 5.381 4.527 -0.000 0.000 0.314 41 F C 0.422 175.205 175.800 -1.696 0.000 1.134 41 F CA -0.115 57.486 58.000 -0.666 0.000 0.961 41 F CB 2.098 40.818 39.000 -0.467 0.000 1.239 41 F HN 1.321 nan 8.300 nan 0.000 0.448 42 A N 1.168 123.585 122.820 -0.671 0.000 2.593 42 A HA 1.023 5.343 4.320 -0.000 0.000 0.290 42 A C -0.569 177.095 177.584 0.134 0.000 1.126 42 A CA -0.215 51.474 52.037 -0.580 0.000 0.695 42 A CB 1.737 20.214 19.000 -0.872 0.000 1.290 42 A HN 1.456 nan 8.150 nan 0.000 0.414 43 G N -1.350 107.585 108.800 0.225 0.000 2.474 43 G HA2 0.536 4.496 3.960 -0.000 0.000 0.234 43 G HA3 0.536 4.496 3.960 -0.000 0.000 0.234 43 G C -1.845 173.343 174.900 0.480 0.000 1.204 43 G CA -0.228 45.038 45.100 0.277 0.000 0.939 43 G HN 0.771 nan 8.290 nan 0.000 0.491 44 Y N 0.043 120.365 120.300 0.037 0.000 2.738 44 Y HA 0.587 5.137 4.550 -0.000 0.000 0.327 44 Y C 0.315 176.212 175.900 -0.005 0.000 1.166 44 Y CA -1.295 56.819 58.100 0.024 0.000 1.117 44 Y CB 1.274 39.742 38.460 0.013 0.000 1.317 44 Y HN 0.161 nan 8.280 nan 0.000 0.506 45 K N 1.445 121.928 120.400 0.137 0.000 2.278 45 K HA 0.372 4.692 4.320 -0.000 0.000 0.289 45 K C 0.250 176.848 176.600 -0.003 0.000 1.080 45 K CA 0.192 56.500 56.287 0.036 0.000 0.934 45 K CB 0.867 33.375 32.500 0.013 0.000 1.093 45 K HN 0.781 nan 8.250 nan 0.000 0.459 46 A N 3.290 126.065 122.820 -0.074 0.000 1.832 46 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 46 A C 0.922 178.460 177.584 -0.077 0.000 1.242 46 A CA 1.326 53.286 52.037 -0.128 0.000 0.603 46 A CB -0.080 18.778 19.000 -0.237 0.000 0.902 46 A HN 0.734 nan 8.150 nan 0.000 0.455 47 G N -2.016 106.741 108.800 -0.071 0.000 2.368 47 G HA2 0.508 4.468 3.960 -0.000 0.000 0.293 47 G HA3 0.508 4.468 3.960 -0.000 0.000 0.293 47 G C -0.798 174.076 174.900 -0.043 0.000 1.467 47 G CA -0.240 44.832 45.100 -0.046 0.000 0.804 47 G HN 0.861 nan 8.290 nan 0.000 0.535 48 M N 0.012 119.593 119.600 -0.031 0.000 2.535 48 M HA 0.918 5.398 4.480 -0.000 0.000 0.314 48 M C -0.216 176.070 176.300 -0.023 0.000 1.153 48 M CA -0.674 54.609 55.300 -0.028 0.000 0.924 48 M CB 2.041 34.627 32.600 -0.023 0.000 1.710 48 M HN 1.336 nan 8.290 nan 0.000 0.451 62 R N 1.013 121.506 120.500 -0.012 0.000 3.360 62 R HA -0.146 4.194 4.340 -0.000 0.000 0.648 62 R C 0.693 176.987 176.300 -0.010 0.000 0.241 62 R CA 1.829 57.923 56.100 -0.010 0.000 1.988 62 R CB -1.333 28.962 30.300 -0.008 0.000 0.834 62 R HN 0.741 nan 8.270 nan 0.000 0.634 63 E N -0.906 119.289 120.200 -0.008 0.000 3.556 63 E HA -0.330 4.020 4.350 -0.000 0.000 0.346 63 E C 0.935 177.530 176.600 -0.009 0.000 1.552 63 E CA 2.607 59.002 56.400 -0.008 0.000 1.969 63 E CB -1.514 28.181 29.700 -0.007 0.000 1.833 63 E HN 1.714 nan 8.360 nan 0.000 0.447 64 G N -0.867 107.928 108.800 -0.008 0.000 2.650 64 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.264 64 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.264 64 G C 0.689 175.585 174.900 -0.006 0.000 1.263 64 G CA 1.819 46.914 45.100 -0.009 0.000 0.960 64 G HN 1.063 nan 8.290 nan 0.000 0.548 65 M N 0.019 119.615 119.600 -0.006 0.000 2.195 65 M HA 0.346 4.826 4.480 -0.000 0.000 0.243 65 M C 1.809 178.106 176.300 -0.004 0.000 1.313 65 M CA 1.773 57.070 55.300 -0.004 0.000 1.077 65 M CB -0.220 32.378 32.600 -0.004 0.000 1.664 65 M HN 0.662 nan 8.290 nan 0.000 0.584 66 E N 0.580 120.777 120.200 -0.005 0.000 2.098 66 E HA 0.238 4.588 4.350 -0.000 0.000 0.196 66 E C -0.392 176.204 176.600 -0.006 0.000 0.955 66 E CA 0.746 57.143 56.400 -0.005 0.000 0.936 66 E CB 0.385 30.082 29.700 -0.004 0.000 1.054 66 E HN 0.351 nan 8.360 nan 0.000 0.482 67 T N -0.810 113.740 114.554 -0.008 0.000 3.874 67 T HA 0.245 4.595 4.350 -0.000 0.000 0.430 67 T C -1.108 173.585 174.700 -0.012 0.000 1.090 67 T CA -0.750 61.345 62.100 -0.009 0.000 1.046 67 T CB 0.022 68.885 68.868 -0.008 0.000 1.313 67 T HN 0.045 nan 8.240 nan 0.000 0.431 68 V N 4.494 124.399 119.914 -0.015 0.000 2.656 68 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 68 V C -2.192 173.888 176.094 -0.022 0.000 1.051 68 V CA -2.051 60.237 62.300 -0.019 0.000 0.893 68 V CB 2.503 34.311 31.823 -0.025 0.000 0.999 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.621 nan 4.420 nan 0.000 0.284 69 P C -1.197 176.084 177.300 -0.031 0.000 1.258 69 P CA -0.243 62.842 63.100 -0.024 0.000 0.824 69 P CB 2.542 34.229 31.700 -0.021 0.000 1.038 70 V N 0.799 120.695 119.914 -0.031 0.000 3.156 70 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 70 V C -0.601 175.472 176.094 -0.035 0.000 1.468 70 V CA -0.533 61.744 62.300 -0.037 0.000 1.047 70 V CB 2.261 34.059 31.823 -0.042 0.000 1.078 70 V HN 0.740 nan 8.190 nan 0.000 0.468 71 T N 0.252 114.782 114.554 -0.040 0.000 2.900 71 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 71 T C -0.804 173.864 174.700 -0.054 0.000 1.044 71 T CA -0.683 61.392 62.100 -0.043 0.000 0.995 71 T CB 1.727 70.574 68.868 -0.035 0.000 1.072 71 T HN 0.917 nan 8.240 nan 0.000 0.473 72 V N 0.219 120.091 119.914 -0.071 0.000 2.532 72 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 72 V C -0.671 175.340 176.094 -0.138 0.000 1.041 72 V CA -0.930 61.310 62.300 -0.100 0.000 0.926 72 V CB 0.958 32.705 31.823 -0.126 0.000 0.992 72 V HN 0.772 nan 8.190 nan 0.000 0.457 73 I N 3.149 123.633 120.570 -0.144 0.000 2.608 73 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 73 I C -0.225 175.819 176.117 -0.123 0.000 1.049 73 I CA -0.504 60.719 61.300 -0.128 0.000 1.063 73 I CB 2.308 40.255 38.000 -0.088 0.000 1.248 73 I HN 0.941 nan 8.210 nan 0.000 0.424 74 E N 4.150 124.295 120.200 -0.092 0.000 2.146 74 E HA 0.570 4.920 4.350 -0.000 0.000 0.282 74 E C -1.227 175.623 176.600 0.417 0.000 0.989 74 E CA -0.475 56.056 56.400 0.219 0.000 0.799 74 E CB 1.267 30.982 29.700 0.025 0.000 1.088 74 E HN 0.586 nan 8.360 nan 0.000 0.397 75 T N 2.808 117.658 114.554 0.493 0.000 4.325 75 T HA 0.140 4.490 4.350 -0.000 0.000 0.338 75 T C -2.483 172.235 174.700 0.029 0.000 0.768 75 T CA -0.790 61.417 62.100 0.178 0.000 0.932 75 T CB 1.105 70.081 68.868 0.180 0.000 1.207 75 T HN 0.185 nan 8.240 nan 0.000 0.457 76 P HA 0.188 nan 4.420 nan 0.000 0.206 76 P C -2.111 175.187 177.300 -0.002 0.000 1.212 76 P CA 1.740 64.800 63.100 -0.066 0.000 0.919 76 P CB -0.651 30.994 31.700 -0.092 0.000 0.755 77 P HA 0.168 nan 4.420 nan 0.000 0.459 77 P C -0.042 177.276 177.300 0.031 0.000 1.225 77 P CA -0.087 63.048 63.100 0.058 0.000 1.689 77 P CB 0.064 31.751 31.700 -0.022 0.000 2.176 78 M N 0.770 120.393 119.600 0.039 0.000 3.456 78 M HA -0.164 4.316 4.480 -0.000 0.000 0.321 78 M C 0.743 177.094 176.300 0.084 0.000 1.880 78 M CA 1.417 56.733 55.300 0.028 0.000 1.659 78 M CB -1.692 30.930 32.600 0.037 0.000 1.641 78 M HN 0.214 nan 8.290 nan 0.000 0.491 79 R N -0.017 120.438 120.500 -0.075 0.000 2.126 79 R HA -0.124 4.216 4.340 -0.000 0.000 0.340 79 R C 0.555 176.952 176.300 0.163 0.000 0.986 79 R CA 1.035 57.049 56.100 -0.143 0.000 1.003 79 R CB -0.180 30.075 30.300 -0.075 0.000 0.728 79 R HN 0.752 nan 8.270 nan 0.000 0.419 80 A N 0.547 123.473 122.820 0.177 0.000 2.407 80 A HA 0.399 4.719 4.320 -0.000 0.000 0.248 80 A C 0.800 178.494 177.584 0.183 0.000 1.082 80 A CA 0.018 52.239 52.037 0.306 0.000 0.785 80 A CB 0.591 19.703 19.000 0.188 0.000 1.020 80 A HN 0.825 nan 8.150 nan 0.000 0.489 81 V N -1.748 118.219 119.914 0.087 0.000 3.157 81 V HA 0.641 4.761 4.120 -0.000 0.000 0.361 81 V C 0.228 175.994 176.094 -0.548 0.000 1.421 81 V CA 0.769 63.041 62.300 -0.046 0.000 1.213 81 V CB -1.671 30.364 31.823 0.354 0.000 1.164 81 V HN 2.759 nan 8.190 nan 0.000 0.559 82 A N 0.244 122.846 122.820 -0.364 0.000 5.442 82 A HA 0.350 4.670 4.320 -0.000 0.000 0.200 82 A C -1.038 176.416 177.584 -0.217 0.000 2.566 82 A CA 0.100 51.910 52.037 -0.379 0.000 0.696 82 A CB -0.898 17.762 19.000 -0.565 0.000 0.678 82 A HN 1.127 nan 8.150 nan 0.000 0.302 83 L N -0.650 120.453 121.223 -0.200 0.000 3.096 83 L HA 0.273 4.613 4.340 -0.000 0.000 0.242 83 L C -0.217 176.557 176.870 -0.159 0.000 0.957 83 L CA -1.034 53.718 54.840 -0.146 0.000 1.141 83 L CB 1.467 43.463 42.059 -0.105 0.000 1.584 83 L HN 0.734 nan 8.230 nan 0.000 0.570 84 R N 2.422 122.820 120.500 -0.171 0.000 3.651 84 R HA 0.097 4.437 4.340 -0.000 0.000 0.201 84 R C -0.037 176.079 176.300 -0.307 0.000 0.627 84 R CA 0.892 56.847 56.100 -0.240 0.000 0.952 84 R CB -0.427 29.769 30.300 -0.173 0.000 1.005 84 R HN 0.636 nan 8.270 nan 0.000 0.327 85 A N 4.761 127.299 122.820 -0.471 0.000 2.521 85 A HA 0.314 4.634 4.320 -0.000 0.000 0.298 85 A C -1.342 176.016 177.584 -0.377 0.000 1.044 85 A CA -0.810 50.989 52.037 -0.398 0.000 0.911 85 A CB 0.583 19.487 19.000 -0.160 0.000 1.376 85 A HN 0.487 nan 8.150 nan 0.000 0.392 86 Y N 1.749 122.044 120.300 -0.008 0.000 2.735 86 Y HA 0.412 4.962 4.550 -0.000 0.000 0.354 86 Y C 0.626 176.522 175.900 -0.005 0.000 1.288 86 Y CA -0.193 57.904 58.100 -0.005 0.000 1.836 86 Y CB -0.452 38.006 38.460 -0.002 0.000 1.920 86 Y HN 0.709 nan 8.280 nan 0.000 0.438 94 R N -0.410 120.111 120.500 0.036 0.000 3.400 94 R HA 0.180 4.520 4.340 -0.000 0.000 0.267 94 R C -2.947 173.387 176.300 0.056 0.000 0.924 94 R CA -1.090 55.034 56.100 0.039 0.000 0.787 94 R CB 0.320 30.636 30.300 0.026 0.000 1.658 94 R HN -0.180 nan 8.270 nan 0.000 0.443 95 P HA 0.234 nan 4.420 nan 0.000 0.279 95 P C -1.000 176.314 177.300 0.024 0.000 1.318 95 P CA 0.320 63.463 63.100 0.071 0.000 0.819 95 P CB 0.312 32.057 31.700 0.074 0.000 0.927 96 L N 4.077 125.289 121.223 -0.019 0.000 2.319 96 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 96 L C 1.336 178.105 176.870 -0.169 0.000 1.005 96 L CA -0.022 54.770 54.840 -0.079 0.000 0.828 96 L CB 1.948 43.958 42.059 -0.081 0.000 1.227 96 L HN 0.373 nan 8.230 nan 0.000 0.415 97 T N -0.993 113.487 114.554 -0.122 0.000 3.115 97 T HA 0.300 4.650 4.350 -0.000 0.000 0.256 97 T C -0.052 174.579 174.700 -0.115 0.000 0.970 97 T CA -0.197 61.821 62.100 -0.137 0.000 1.010 97 T CB 0.619 69.453 68.868 -0.057 0.000 1.151 97 T HN 0.435 nan 8.240 nan 0.000 0.479 98 E N 0.595 120.737 120.200 -0.097 0.000 2.388 98 E HA 0.675 5.025 4.350 -0.000 0.000 0.289 98 E C -1.582 174.782 176.600 -0.392 0.000 0.944 98 E CA -0.878 55.392 56.400 -0.217 0.000 0.792 98 E CB 2.228 31.989 29.700 0.102 0.000 1.239 98 E HN 0.184 nan 8.360 nan 0.000 0.412 99 V N 0.717 120.093 119.914 -0.896 0.000 3.155 99 V HA 0.628 4.748 4.120 -0.000 0.000 0.313 99 V C -1.134 174.055 176.094 -1.508 0.000 1.162 99 V CA -0.950 60.868 62.300 -0.803 0.000 1.048 99 V CB 1.699 33.316 31.823 -0.344 0.000 1.092 99 V HN 0.851 nan 8.190 nan 0.000 0.447 100 W N -0.059 121.319 121.300 0.130 0.000 1.177 100 W HA 0.310 4.970 4.660 -0.000 0.000 0.309 100 W C 0.730 177.419 176.519 0.284 0.000 0.863 100 W CA -0.456 57.054 57.345 0.274 0.000 1.725 100 W CB 0.212 29.868 29.460 0.326 0.000 1.770 100 W HN 0.577 nan 8.180 nan 0.000 0.479 101 T N -1.739 112.934 114.554 0.198 0.000 4.052 101 T HA 0.020 4.370 4.350 -0.000 0.000 0.215 101 T C 0.258 174.924 174.700 -0.058 0.000 0.914 101 T CA -0.180 61.952 62.100 0.053 0.000 1.461 101 T CB -0.574 68.298 68.868 0.007 0.000 1.233 101 T HN 0.107 nan 8.240 nan 0.000 0.829 102 D N 2.438 122.601 120.400 -0.394 0.000 3.595 102 D HA -0.089 4.551 4.640 -0.000 0.000 0.171 102 D C 0.835 176.789 176.300 -0.576 0.000 1.006 102 D CA 1.172 54.331 54.000 -1.402 0.000 0.660 102 D CB 0.269 40.360 40.800 -1.181 0.000 1.108 102 D HN 0.796 nan 8.370 nan 0.000 0.529 103 E N 0.055 120.032 120.200 -0.371 0.000 2.513 103 E HA 0.049 4.399 4.350 -0.000 0.000 0.159 103 E C 0.083 176.777 176.600 0.157 0.000 0.884 103 E CA -0.277 56.104 56.400 -0.030 0.000 1.351 103 E CB -0.002 29.728 29.700 0.049 0.000 1.203 103 E HN 0.386 nan 8.360 nan 0.000 0.584 104 F N 0.639 120.624 119.950 0.058 0.000 2.576 104 F HA -0.079 4.448 4.527 -0.000 0.000 0.283 104 F C 2.031 177.864 175.800 0.055 0.000 1.226 104 F CA 0.038 58.082 58.000 0.074 0.000 1.314 104 F CB -0.018 39.049 39.000 0.112 0.000 1.278 104 F HN 0.074 nan 8.300 nan 0.000 0.536 105 H N -0.199 119.008 119.070 0.228 0.000 4.357 105 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 105 H C 1.384 176.764 175.328 0.088 0.000 0.959 105 H CA 2.187 58.299 56.048 0.106 0.000 0.902 105 H CB -0.159 29.640 29.762 0.062 0.000 2.005 105 H HN 0.425 nan 8.280 nan 0.000 1.348 106 S N -2.321 113.531 115.700 0.252 0.000 2.551 106 S HA 0.077 4.547 4.470 -0.000 0.000 0.236 106 S C 0.606 175.257 174.600 0.084 0.000 0.915 106 S CA -0.005 58.272 58.200 0.128 0.000 1.525 106 S CB 0.049 63.304 63.200 0.092 0.000 1.256 106 S HN 0.508 nan 8.310 nan 0.000 0.641 107 E N 1.800 122.042 120.200 0.070 0.000 2.192 107 E HA 0.355 4.705 4.350 -0.000 0.000 0.196 107 E C 1.083 177.669 176.600 -0.022 0.000 0.922 107 E CA 0.381 56.767 56.400 -0.023 0.000 0.924 107 E CB -0.325 29.290 29.700 -0.143 0.000 0.911 107 E HN 0.323 nan 8.360 nan 0.000 0.478 108 L N 1.968 123.169 121.223 -0.037 0.000 2.814 108 L HA -0.192 4.148 4.340 -0.000 0.000 0.239 108 L C 0.666 177.571 176.870 0.059 0.000 1.204 108 L CA 0.825 55.659 54.840 -0.010 0.000 0.825 108 L CB -0.654 41.445 42.059 0.067 0.000 0.971 108 L HN 0.160 nan 8.230 nan 0.000 0.461 109 D N -0.625 119.814 120.400 0.066 0.000 2.938 109 D HA 0.171 4.811 4.640 -0.000 0.000 0.369 109 D C 1.098 177.411 176.300 0.022 0.000 1.301 109 D CA -0.030 54.009 54.000 0.065 0.000 0.805 109 D CB 0.557 41.412 40.800 0.092 0.000 1.161 109 D HN 0.243 nan 8.370 nan 0.000 0.474 110 R N -1.334 119.163 120.500 -0.005 0.000 2.435 110 R HA 0.134 4.474 4.340 -0.000 0.000 0.221 110 R C 1.262 177.543 176.300 -0.032 0.000 0.885 110 R CA 0.293 56.380 56.100 -0.023 0.000 1.018 110 R CB 0.966 31.240 30.300 -0.044 0.000 1.259 110 R HN -0.065 nan 8.270 nan 0.000 0.597 111 T N 0.779 115.309 114.554 -0.039 0.000 2.987 111 T HA 0.163 4.513 4.350 -0.000 0.000 0.248 111 T C 0.659 175.332 174.700 -0.046 0.000 0.997 111 T CA -0.337 61.731 62.100 -0.053 0.000 1.013 111 T CB 0.336 69.154 68.868 -0.084 0.000 1.077 111 T HN -0.065 nan 8.240 nan 0.000 0.483 172 D N 2.687 123.149 120.400 0.103 0.000 2.173 172 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 172 D C 2.004 178.400 176.300 0.160 0.000 1.002 172 D CA 1.139 55.228 54.000 0.149 0.000 0.881 172 D CB -0.208 40.667 40.800 0.125 0.000 1.062 172 D HN 0.324 nan 8.370 nan 0.000 0.459 173 R N 0.401 120.993 120.500 0.154 0.000 2.317 173 R HA -0.227 4.113 4.340 -0.000 0.000 0.222 173 R C 2.534 178.862 176.300 0.046 0.000 1.087 173 R CA 1.386 57.575 56.100 0.148 0.000 0.840 173 R CB -1.677 28.640 30.300 0.028 0.000 0.874 173 R HN 0.241 nan 8.270 nan 0.000 0.418 174 L N 1.000 122.204 121.223 -0.033 0.000 2.043 174 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 174 L C 2.172 179.048 176.870 0.011 0.000 1.075 174 L CA 1.981 56.789 54.840 -0.054 0.000 0.752 174 L CB -1.139 40.882 42.059 -0.063 0.000 0.891 174 L HN 0.194 nan 8.230 nan 0.000 0.432 175 D N -1.059 119.377 120.400 0.059 0.000 2.103 175 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 175 D C 2.181 178.548 176.300 0.113 0.000 0.997 175 D CA 1.453 55.497 54.000 0.073 0.000 0.833 175 D CB -0.064 40.787 40.800 0.086 0.000 0.961 175 D HN 0.425 nan 8.370 nan 0.000 0.447 176 H N -0.702 118.397 119.070 0.047 0.000 2.489 176 H HA 0.050 4.606 4.556 -0.000 0.000 0.295 176 H C 1.848 177.203 175.328 0.045 0.000 1.082 176 H CA 1.119 57.202 56.048 0.058 0.000 1.295 176 H CB -0.293 29.522 29.762 0.089 0.000 1.380 176 H HN 0.180 nan 8.280 nan 0.000 0.548 177 A N 0.655 123.554 122.820 0.132 0.000 1.978 177 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 177 A C 2.273 179.874 177.584 0.029 0.000 1.170 177 A CA 1.372 53.414 52.037 0.007 0.000 0.636 177 A CB -0.711 18.230 19.000 -0.098 0.000 0.810 177 A HN 0.402 nan 8.150 nan 0.000 0.448 178 L N -0.789 120.448 121.223 0.023 0.000 2.046 178 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 178 L C 2.123 179.006 176.870 0.022 0.000 1.077 178 L CA 1.734 56.578 54.840 0.007 0.000 0.747 178 L CB -1.268 40.783 42.059 -0.014 0.000 0.896 178 L HN 0.283 nan 8.230 nan 0.000 0.432 179 D N 1.039 121.450 120.400 0.018 0.000 2.286 179 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 179 D C 2.115 178.455 176.300 0.066 0.000 1.015 179 D CA 1.962 55.971 54.000 0.015 0.000 0.871 179 D CB -0.229 40.582 40.800 0.019 0.000 1.044 179 D HN 0.276 nan 8.370 nan 0.000 0.459 180 I N -0.105 120.544 120.570 0.132 0.000 2.546 180 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 180 I C 2.291 178.519 176.117 0.185 0.000 1.163 180 I CA 0.161 61.558 61.300 0.162 0.000 1.457 180 I CB -0.204 37.935 38.000 0.232 0.000 1.092 180 I HN -0.047 nan 8.210 nan 0.000 0.434 181 V N 1.390 121.451 119.914 0.245 0.000 2.231 181 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 181 V C 2.521 178.663 176.094 0.081 0.000 1.054 181 V CA 2.210 64.626 62.300 0.194 0.000 1.015 181 V CB -0.539 31.347 31.823 0.105 0.000 0.638 181 V HN 0.461 nan 8.190 nan 0.000 0.444 182 E N -0.556 119.673 120.200 0.048 0.000 2.058 182 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 182 E C 1.918 178.528 176.600 0.017 0.000 0.997 182 E CA 1.472 57.883 56.400 0.018 0.000 0.801 182 E CB -0.334 29.369 29.700 0.005 0.000 0.746 182 E HN 0.614 nan 8.360 nan 0.000 0.450 183 D N -0.427 119.989 120.400 0.026 0.000 2.370 183 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 183 D C 1.230 177.529 176.300 -0.000 0.000 1.019 183 D CA 2.072 56.080 54.000 0.014 0.000 0.869 183 D CB -0.276 40.537 40.800 0.022 0.000 0.944 183 D HN 0.435 nan 8.370 nan 0.000 0.456 184 G N -2.964 105.834 108.800 -0.004 0.000 3.298 184 G HA2 0.442 4.402 3.960 -0.000 0.000 0.226 184 G HA3 0.442 4.402 3.960 -0.000 0.000 0.226 184 G C 0.559 175.443 174.900 -0.026 0.000 1.138 184 G CA 0.288 45.381 45.100 -0.011 0.000 1.136 184 G HN 0.771 nan 8.290 nan 0.000 0.618 185 G N 0.547 109.329 108.800 -0.030 0.000 2.344 185 G HA2 0.080 4.040 3.960 -0.000 0.000 0.215 185 G HA3 0.080 4.040 3.960 -0.000 0.000 0.215 185 G C 0.410 175.102 174.900 -0.347 0.000 1.293 185 G CA 0.693 45.748 45.100 -0.076 0.000 1.305 185 G HN 1.392 nan 8.290 nan 0.000 0.484 186 E N 1.576 121.495 120.200 -0.470 0.000 2.455 186 E HA 0.409 4.759 4.350 -0.000 0.000 0.259 186 E C -0.379 175.646 176.600 -0.958 0.000 1.245 186 E CA 0.762 56.655 56.400 -0.846 0.000 1.013 186 E CB 0.170 29.658 29.700 -0.353 0.000 0.978 186 E HN 1.004 nan 8.360 nan 0.000 0.479 187 H N -1.564 117.518 119.070 0.020 0.000 3.225 187 H HA 0.446 5.002 4.556 -0.000 0.000 0.338 187 H C -0.657 174.696 175.328 0.042 0.000 1.433 187 H CA -0.257 55.815 56.048 0.039 0.000 1.648 187 H CB -0.292 29.506 29.762 0.060 0.000 2.064 187 H HN 0.790 nan 8.280 nan 0.000 0.587 188 A N 3.178 126.066 122.820 0.113 0.000 2.653 188 A HA 0.152 4.472 4.320 -0.000 0.000 0.227 188 A C 0.218 177.862 177.584 0.101 0.000 1.066 188 A CA 0.391 52.471 52.037 0.072 0.000 0.771 188 A CB 0.118 19.135 19.000 0.028 0.000 0.980 188 A HN 0.735 nan 8.150 nan 0.000 0.507 189 M N 2.700 122.338 119.600 0.063 0.000 2.508 189 M HA 0.471 4.951 4.480 -0.000 0.000 0.327 189 M C -0.002 176.285 176.300 -0.021 0.000 1.160 189 M CA -0.315 55.010 55.300 0.043 0.000 0.980 189 M CB 1.569 34.228 32.600 0.098 0.000 1.693 189 M HN 1.108 nan 8.290 nan 0.000 0.452 193 F N 4.841 124.662 119.950 -0.215 0.000 2.557 193 F HA 0.178 4.705 4.527 -0.000 0.000 0.384 193 F C 1.453 177.191 175.800 -0.104 0.000 1.057 193 F CA 0.290 58.197 58.000 -0.156 0.000 1.169 193 F CB 0.049 38.960 39.000 -0.148 0.000 1.070 193 F HN 0.086 nan 8.300 nan 0.000 0.554 194 R N 2.578 123.102 120.500 0.041 0.000 1.996 194 R HA 0.742 5.082 4.340 -0.000 0.000 0.120 194 R C -0.103 176.196 176.300 -0.001 0.000 1.829 194 R CA -0.482 55.626 56.100 0.014 0.000 1.637 194 R CB -0.426 29.873 30.300 -0.002 0.000 1.313 194 R HN 0.401 nan 8.270 nan 0.000 0.487 195 A N 1.423 124.238 122.820 -0.009 0.000 2.922 195 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 195 A C 0.284 177.858 177.584 -0.017 0.000 1.588 195 A CA 0.103 52.133 52.037 -0.011 0.000 1.288 195 A CB -1.036 17.960 19.000 -0.007 0.000 1.130 195 A HN 0.800 nan 8.150 nan 0.000 0.557 196 G N 1.975 110.757 108.800 -0.030 0.000 2.515 196 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.208 196 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.208 196 G C -0.347 174.545 174.900 -0.012 0.000 0.737 196 G CA 0.534 45.609 45.100 -0.042 0.000 0.987 196 G HN 0.819 nan 8.290 nan 0.000 0.307 197 E N 0.127 120.307 120.200 -0.033 0.000 2.390 197 E HA 0.681 5.031 4.350 -0.000 0.000 0.242 197 E C -1.392 175.281 176.600 0.120 0.000 0.907 197 E CA -0.997 55.427 56.400 0.040 0.000 0.884 197 E CB 1.240 30.873 29.700 -0.111 0.000 1.788 197 E HN 0.354 nan 8.360 nan 0.000 0.427 198 Y N 0.113 120.278 120.300 -0.224 0.000 2.322 198 Y HA 0.544 5.094 4.550 -0.000 0.000 0.324 198 Y C -0.019 175.727 175.900 -0.257 0.000 1.027 198 Y CA -0.599 57.387 58.100 -0.190 0.000 1.179 198 Y CB 1.632 40.034 38.460 -0.096 0.000 1.136 198 Y HN 0.630 nan 8.280 nan 0.000 0.449 199 A N 1.717 124.464 122.820 -0.121 0.000 2.829 199 A HA 0.815 5.135 4.320 -0.000 0.000 0.248 199 A C -0.899 176.804 177.584 0.199 0.000 1.654 199 A CA 0.030 52.059 52.037 -0.014 0.000 0.860 199 A CB 0.577 19.833 19.000 0.427 0.000 1.696 199 A HN 0.648 nan 8.150 nan 0.000 0.576 200 D N -3.954 116.644 120.400 0.329 0.000 2.653 200 D HA 0.571 5.211 4.640 -0.000 0.000 0.258 200 D C -1.768 174.728 176.300 0.325 0.000 1.252 200 D CA 0.053 54.204 54.000 0.252 0.000 0.777 200 D CB 2.111 43.027 40.800 0.195 0.000 1.339 200 D HN 0.394 nan 8.370 nan 0.000 0.422 201 V N 0.248 120.306 119.914 0.241 0.000 2.969 201 V HA 0.846 4.966 4.120 -0.000 0.000 0.304 201 V C -0.850 175.350 176.094 0.176 0.000 1.192 201 V CA -0.886 61.577 62.300 0.272 0.000 0.962 201 V CB 1.777 33.790 31.823 0.317 0.000 1.045 201 V HN 0.742 nan 8.190 nan 0.000 0.428 202 A N 1.910 124.840 122.820 0.183 0.000 2.325 202 A HA 1.018 5.338 4.320 -0.000 0.000 0.333 202 A C 0.096 177.756 177.584 0.127 0.000 1.155 202 A CA -0.046 52.046 52.037 0.091 0.000 0.814 202 A CB 1.704 20.696 19.000 -0.015 0.000 1.206 202 A HN 1.575 nan 8.150 nan 0.000 0.482 203 G N -0.055 108.779 108.800 0.057 0.000 2.746 203 G HA2 0.554 4.514 3.960 -0.000 0.000 0.297 203 G HA3 0.554 4.514 3.960 -0.000 0.000 0.297 203 G C -0.921 173.985 174.900 0.010 0.000 1.426 203 G CA -0.465 44.661 45.100 0.043 0.000 0.989 203 G HN 1.024 nan 8.290 nan 0.000 0.520 204 V N 1.873 121.789 119.914 0.003 0.000 2.715 204 V HA 0.268 4.388 4.120 -0.000 0.000 0.299 204 V C 1.906 178.022 176.094 0.036 0.000 1.054 204 V CA 0.251 62.563 62.300 0.020 0.000 1.077 204 V CB 0.404 32.239 31.823 0.021 0.000 0.972 204 V HN 1.114 nan 8.190 nan 0.000 0.484 205 T N 2.500 117.095 114.554 0.069 0.000 1.993 205 T HA -0.250 4.100 4.350 -0.000 0.000 0.146 205 T C 0.245 174.978 174.700 0.056 0.000 1.952 205 T CA 1.474 63.615 62.100 0.069 0.000 1.122 205 T CB -0.350 68.618 68.868 0.167 0.000 0.869 205 T HN 0.777 nan 8.240 nan 0.000 0.372 206 K N 0.313 120.770 120.400 0.095 0.000 2.104 206 K HA 0.331 4.651 4.320 -0.000 0.000 0.392 206 K C -0.229 176.446 176.600 0.125 0.000 1.692 206 K CA 0.036 56.367 56.287 0.073 0.000 1.183 206 K CB 0.023 32.549 32.500 0.042 0.000 1.399 206 K HN 0.806 nan 8.250 nan 0.000 0.464 207 G N 2.766 111.649 108.800 0.138 0.000 2.388 207 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.289 207 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.289 207 G C 0.723 175.740 174.900 0.195 0.000 0.791 207 G CA 0.467 45.696 45.100 0.215 0.000 1.619 207 G HN 0.561 nan 8.290 nan 0.000 0.375 208 K N 1.443 121.974 120.400 0.218 0.000 2.243 208 K HA 0.290 4.610 4.320 -0.000 0.000 0.201 208 K C 1.654 178.343 176.600 0.149 0.000 1.051 208 K CA 0.938 57.308 56.287 0.138 0.000 0.970 208 K CB -0.043 32.514 32.500 0.095 0.000 0.755 208 K HN 0.905 nan 8.250 nan 0.000 0.465 209 G N -0.087 108.854 108.800 0.236 0.000 2.451 209 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.208 209 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.208 209 G C -0.503 174.462 174.900 0.107 0.000 1.248 209 G CA -0.280 44.947 45.100 0.211 0.000 0.989 209 G HN 0.284 nan 8.290 nan 0.000 0.559 210 T N -1.580 113.025 114.554 0.085 0.000 2.771 210 T HA 0.713 5.063 4.350 -0.000 0.000 0.281 210 T C -0.059 174.668 174.700 0.046 0.000 0.982 210 T CA 0.596 62.724 62.100 0.046 0.000 0.978 210 T CB 2.071 70.964 68.868 0.041 0.000 0.930 210 T HN 1.045 nan 8.240 nan 0.000 0.447 211 Q N 2.342 122.170 119.800 0.046 0.000 3.252 211 Q HA 0.623 4.963 4.340 -0.000 0.000 0.324 211 Q C -0.361 175.663 176.000 0.038 0.000 0.963 211 Q CA -0.891 54.939 55.803 0.046 0.000 0.820 211 Q CB 1.602 30.376 28.738 0.060 0.000 1.497 211 Q HN 0.907 nan 8.270 nan 0.000 0.484 212 G N 0.962 109.787 108.800 0.041 0.000 2.412 212 G HA2 0.412 4.372 3.960 -0.000 0.000 0.318 212 G HA3 0.412 4.372 3.960 -0.000 0.000 0.318 212 G C -1.880 173.049 174.900 0.049 0.000 1.146 212 G CA -1.167 43.951 45.100 0.030 0.000 0.882 212 G HN 0.467 nan 8.290 nan 0.000 0.501 213 P HA -0.220 nan 4.420 nan 0.000 0.219 213 P C 1.960 179.308 177.300 0.079 0.000 1.151 213 P CA 1.625 64.733 63.100 0.013 0.000 0.850 213 P CB -0.125 31.559 31.700 -0.027 0.000 0.784 214 V N 2.284 122.237 119.914 0.066 0.000 2.293 214 V HA -0.294 3.826 4.120 -0.000 0.000 0.216 214 V C 2.487 178.647 176.094 0.109 0.000 0.956 214 V CA 2.715 65.060 62.300 0.076 0.000 1.011 214 V CB -2.129 29.724 31.823 0.051 0.000 0.661 214 V HN 0.127 nan 8.190 nan 0.000 0.489 215 K N 0.542 120.993 120.400 0.084 0.000 2.360 215 K HA -0.114 4.206 4.320 -0.000 0.000 0.201 215 K C 2.083 178.749 176.600 0.110 0.000 1.046 215 K CA 1.257 57.588 56.287 0.073 0.000 0.945 215 K CB -0.426 32.099 32.500 0.041 0.000 0.750 215 K HN 0.407 nan 8.250 nan 0.000 0.464 216 R N 0.271 120.888 120.500 0.194 0.000 2.083 216 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 216 R C -0.077 176.485 176.300 0.437 0.000 1.137 216 R CA 1.184 57.492 56.100 0.346 0.000 0.951 216 R CB -0.121 30.438 30.300 0.432 0.000 0.851 216 R HN 0.241 nan 8.270 nan 0.000 0.434 217 W N -0.403 120.894 121.300 -0.004 0.000 3.132 217 W HA 0.359 5.019 4.660 0.000 0.000 0.337 217 W C -0.373 176.143 176.519 -0.005 0.000 1.082 217 W CA -1.319 56.022 57.345 -0.006 0.000 1.242 217 W CB 0.670 30.127 29.460 -0.005 0.000 1.354 217 W HN 0.054 nan 8.180 nan 0.000 0.461 218 G N 1.893 110.806 108.800 0.189 0.000 2.097 218 G HA2 0.344 4.304 3.960 -0.000 0.000 0.256 218 G HA3 0.344 4.304 3.960 -0.000 0.000 0.256 218 G C -0.820 174.154 174.900 0.124 0.000 1.082 218 G CA 0.395 45.564 45.100 0.116 0.000 0.956 218 G HN 0.401 nan 8.290 nan 0.000 0.420 219 V N 3.283 123.250 119.914 0.090 0.000 2.852 219 V HA 0.200 4.320 4.120 -0.000 0.000 0.300 219 V C -0.050 176.072 176.094 0.046 0.000 1.205 219 V CA -0.954 61.386 62.300 0.066 0.000 0.940 219 V CB 1.838 33.697 31.823 0.059 0.000 1.047 219 V HN 0.895 nan 8.190 nan 0.000 0.429 220 Q N 3.153 122.975 119.800 0.036 0.000 2.352 220 Q HA 0.454 4.794 4.340 -0.000 0.000 0.260 220 Q C -0.759 175.261 176.000 0.034 0.000 0.976 220 Q CA 0.051 55.873 55.803 0.031 0.000 0.881 220 Q CB 0.911 29.663 28.738 0.023 0.000 1.235 220 Q HN 0.747 nan 8.270 nan 0.000 0.419 221 K N 1.961 122.386 120.400 0.041 0.000 2.480 221 K HA 0.530 4.850 4.320 -0.000 0.000 0.258 221 K C -1.232 175.409 176.600 0.069 0.000 0.990 221 K CA -1.240 55.080 56.287 0.053 0.000 0.857 221 K CB 1.131 33.662 32.500 0.052 0.000 1.384 221 K HN 0.446 nan 8.250 nan 0.000 0.446 222 R N 1.277 121.840 120.500 0.105 0.000 2.278 222 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 222 R C -0.084 176.263 176.300 0.078 0.000 0.892 222 R CA 0.387 56.567 56.100 0.133 0.000 0.773 222 R CB -1.498 28.922 30.300 0.200 0.000 2.040 222 R HN 0.471 nan 8.270 nan 0.000 0.538 223 K N 0.789 121.207 120.400 0.029 0.000 2.251 223 K HA 0.114 4.434 4.320 -0.000 0.000 0.247 223 K C 1.105 177.720 176.600 0.025 0.000 1.098 223 K CA 0.969 57.259 56.287 0.005 0.000 0.800 223 K CB 0.195 32.673 32.500 -0.037 0.000 1.086 223 K HN 0.653 nan 8.250 nan 0.000 0.520 224 G N 0.788 109.599 108.800 0.019 0.000 2.547 224 G HA2 0.391 4.351 3.960 -0.000 0.000 0.327 224 G HA3 0.391 4.351 3.960 -0.000 0.000 0.327 224 G C 0.207 175.159 174.900 0.086 0.000 1.118 224 G CA -0.128 45.004 45.100 0.054 0.000 1.022 224 G HN 0.532 nan 8.290 nan 0.000 0.464 225 K N 0.540 121.061 120.400 0.203 0.000 1.305 225 K HA -0.020 4.300 4.320 -0.000 0.000 0.090 225 K C 0.241 177.128 176.600 0.478 0.000 2.287 225 K CA -0.003 56.486 56.287 0.337 0.000 0.971 225 K CB 0.157 32.912 32.500 0.424 0.000 2.508 225 K HN 0.526 nan 8.250 nan 0.000 0.327 226 H N -2.101 116.937 119.070 -0.054 0.000 3.770 226 H HA 0.342 4.898 4.556 -0.000 0.000 0.264 226 H C 0.976 176.320 175.328 0.027 0.000 1.164 226 H CA 0.168 56.175 56.048 -0.069 0.000 1.158 226 H CB 0.339 29.989 29.762 -0.186 0.000 1.653 226 H HN 0.130 nan 8.280 nan 0.000 0.795 227 A N 1.255 124.166 122.820 0.151 0.000 1.940 227 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 227 A C 2.006 179.677 177.584 0.144 0.000 1.176 227 A CA 2.055 54.169 52.037 0.127 0.000 0.631 227 A CB -0.037 19.012 19.000 0.083 0.000 0.814 227 A HN 0.294 nan 8.150 nan 0.000 0.446 228 R N -0.794 119.780 120.500 0.123 0.000 2.005 228 R HA 0.158 4.498 4.340 -0.000 0.000 0.213 228 R C 0.644 177.027 176.300 0.139 0.000 1.308 228 R CA 0.509 56.673 56.100 0.108 0.000 1.022 228 R CB -1.038 29.301 30.300 0.064 0.000 0.883 228 R HN 0.485 nan 8.270 nan 0.000 0.470 229 Q N 1.720 121.567 119.800 0.079 0.000 2.323 229 Q HA -0.196 4.144 4.340 -0.000 0.000 0.373 229 Q C 0.374 176.498 176.000 0.206 0.000 1.253 229 Q CA 0.555 56.389 55.803 0.053 0.000 1.215 229 Q CB -1.801 26.867 28.738 -0.116 0.000 1.433 229 Q HN 0.719 nan 8.270 nan 0.000 0.325 230 G N -0.695 108.202 108.800 0.162 0.000 2.420 230 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.305 230 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.305 230 G C -0.639 174.424 174.900 0.271 0.000 0.971 230 G CA 0.591 45.794 45.100 0.173 0.000 0.843 230 G HN 0.554 nan 8.290 nan 0.000 0.512 231 W N -1.208 120.099 121.300 0.011 0.000 2.998 231 W HA 0.792 5.452 4.660 -0.000 0.000 0.335 231 W C 0.435 176.970 176.519 0.026 0.000 1.110 231 W CA -0.853 56.505 57.345 0.022 0.000 1.230 231 W CB 1.545 31.029 29.460 0.040 0.000 1.405 231 W HN 0.308 nan 8.180 nan 0.000 0.493 232 R N 0.518 121.111 120.500 0.155 0.000 2.944 232 R HA 0.388 4.728 4.340 -0.000 0.000 0.270 232 R C -1.020 175.298 176.300 0.031 0.000 0.989 232 R CA -1.685 54.479 56.100 0.107 0.000 0.853 232 R CB 0.570 30.913 30.300 0.071 0.000 1.430 232 R HN 0.419 nan 8.270 nan 0.000 0.450 233 R N 1.409 121.925 120.500 0.027 0.000 3.674 233 R HA -0.217 4.123 4.340 -0.000 0.000 0.132 233 R C -0.782 175.497 176.300 -0.035 0.000 0.646 233 R CA 1.106 57.208 56.100 0.003 0.000 0.807 233 R CB -0.365 29.934 30.300 -0.001 0.000 1.108 233 R HN 0.522 nan 8.270 nan 0.000 0.268 234 R N 2.209 122.692 120.500 -0.029 0.000 2.993 234 R HA 0.023 4.363 4.340 -0.000 0.000 0.293 234 R C -0.486 175.792 176.300 -0.037 0.000 0.737 234 R CA -0.412 55.655 56.100 -0.056 0.000 0.905 234 R CB 0.073 30.310 30.300 -0.105 0.000 1.480 234 R HN 0.422 nan 8.270 nan 0.000 0.376 235 I N 1.198 121.743 120.570 -0.043 0.000 3.207 235 I HA -0.195 3.975 4.170 -0.000 0.000 0.318 235 I C 1.874 177.969 176.117 -0.037 0.000 1.200 235 I CA 1.845 63.118 61.300 -0.044 0.000 1.451 235 I CB 0.324 38.276 38.000 -0.080 0.000 1.299 235 I HN 0.938 nan 8.210 nan 0.000 0.564 236 G N 5.600 114.384 108.800 -0.026 0.000 2.394 236 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 236 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 236 G C 0.745 175.621 174.900 -0.039 0.000 1.165 236 G CA 0.616 45.707 45.100 -0.016 0.000 0.784 236 G HN 0.660 nan 8.290 nan 0.000 0.535 237 N N -2.037 116.624 118.700 -0.064 0.000 3.106 237 N HA 0.348 5.088 4.740 -0.000 0.000 0.253 237 N C -0.169 175.281 175.510 -0.099 0.000 1.506 237 N CA -0.614 52.385 53.050 -0.086 0.000 0.876 237 N CB 1.289 39.719 38.487 -0.094 0.000 1.452 237 N HN -0.164 nan 8.380 nan 0.000 0.542 238 L N -0.372 120.782 121.223 -0.114 0.000 2.862 238 L HA 0.570 4.910 4.340 -0.000 0.000 0.169 238 L C 0.795 177.601 176.870 -0.107 0.000 1.164 238 L CA 0.725 55.499 54.840 -0.109 0.000 0.858 238 L CB -0.927 41.070 42.059 -0.103 0.000 1.329 238 L HN 0.736 nan 8.230 nan 0.000 0.514 239 G N 0.762 109.486 108.800 -0.127 0.000 2.728 239 G HA2 0.557 4.517 3.960 -0.000 0.000 0.294 239 G HA3 0.557 4.517 3.960 -0.000 0.000 0.294 239 G C -2.714 172.111 174.900 -0.125 0.000 1.398 239 G CA -0.538 44.498 45.100 -0.106 0.000 1.183 239 G HN -0.081 nan 8.290 nan 0.000 0.578 240 P HA -0.160 nan 4.420 nan 0.000 0.270 240 P C 0.448 177.754 177.300 0.010 0.000 1.167 240 P CA 0.182 63.244 63.100 -0.064 0.000 0.759 240 P CB 0.867 32.572 31.700 0.008 0.000 0.777 241 W N 1.935 123.232 121.300 -0.005 0.000 2.207 241 W HA -0.169 4.491 4.660 -0.000 0.000 0.321 241 W C 2.395 178.911 176.519 -0.005 0.000 1.202 241 W CA 1.655 58.997 57.345 -0.004 0.000 1.151 241 W CB -1.583 27.875 29.460 -0.003 0.000 1.175 241 W HN 0.458 nan 8.180 nan 0.000 0.461 242 N N 0.065 118.930 118.700 0.274 0.000 2.348 242 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 242 N C -0.854 174.708 175.510 0.086 0.000 1.019 242 N CA 1.164 54.295 53.050 0.135 0.000 0.880 242 N CB -1.153 37.390 38.487 0.093 0.000 0.965 242 N HN 0.231 nan 8.380 nan 0.000 0.437 243 P HA -0.042 nan 4.420 nan 0.000 0.216 243 P C -0.051 177.272 177.300 0.040 0.000 1.153 243 P CA 1.126 64.254 63.100 0.045 0.000 0.848 243 P CB 0.244 31.963 31.700 0.032 0.000 0.787 244 S N -1.865 113.864 115.700 0.047 0.000 2.705 244 S HA -0.055 4.415 4.470 -0.000 0.000 0.856 244 S C 0.601 175.214 174.600 0.021 0.000 0.805 244 S CA 0.213 58.437 58.200 0.041 0.000 1.562 244 S CB -0.990 62.229 63.200 0.033 0.000 1.125 244 S HN 0.397 nan 8.310 nan 0.000 0.217 245 R N 0.881 121.394 120.500 0.023 0.000 3.836 245 R HA -0.301 4.039 4.340 -0.000 0.000 0.376 245 R C -0.148 176.143 176.300 -0.015 0.000 0.342 245 R CA 2.167 58.270 56.100 0.005 0.000 1.185 245 R CB -1.555 28.749 30.300 0.006 0.000 0.886 245 R HN 1.208 nan 8.270 nan 0.000 0.568 246 V N 1.357 121.260 119.914 -0.018 0.000 2.752 246 V HA 0.280 4.400 4.120 -0.000 0.000 0.302 246 V C 0.100 176.176 176.094 -0.030 0.000 1.133 246 V CA -0.821 61.460 62.300 -0.031 0.000 0.919 246 V CB 1.865 33.666 31.823 -0.036 0.000 1.026 246 V HN 0.373 nan 8.190 nan 0.000 0.429 247 R N 1.780 122.257 120.500 -0.037 0.000 3.064 247 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 247 R C 0.967 177.245 176.300 -0.036 0.000 1.182 247 R CA 0.540 56.619 56.100 -0.034 0.000 1.155 247 R CB 0.068 30.343 30.300 -0.042 0.000 1.112 247 R HN 0.842 nan 8.270 nan 0.000 0.564 248 S N -1.992 113.689 115.700 -0.032 0.000 2.846 248 S HA 0.022 4.492 4.470 -0.000 0.000 0.249 248 S C 0.939 175.519 174.600 -0.034 0.000 1.028 248 S CA -0.061 58.121 58.200 -0.030 0.000 1.043 248 S CB 0.045 63.235 63.200 -0.016 0.000 0.990 248 S HN 0.696 nan 8.310 nan 0.000 0.564 249 T N 0.609 115.134 114.554 -0.048 0.000 4.593 249 T HA 0.287 4.637 4.350 -0.000 0.000 0.208 249 T C 0.674 175.300 174.700 -0.124 0.000 0.748 249 T CA 0.265 62.329 62.100 -0.060 0.000 2.311 249 T CB -1.350 67.484 68.868 -0.056 0.000 1.788 249 T HN 0.332 nan 8.240 nan 0.000 0.291 250 V N 4.952 124.770 119.914 -0.160 0.000 3.084 250 V HA -0.052 4.068 4.120 -0.000 0.000 0.286 250 V C -1.022 174.845 176.094 -0.379 0.000 1.236 250 V CA -0.215 61.923 62.300 -0.270 0.000 1.329 250 V CB -1.250 30.450 31.823 -0.204 0.000 0.795 250 V HN 0.708 nan 8.190 nan 0.000 0.435 251 P HA 0.029 nan 4.420 nan 0.000 0.295 251 P C -0.175 176.851 177.300 -0.457 0.000 1.300 251 P CA 0.356 63.086 63.100 -0.617 0.000 0.801 251 P CB 0.672 31.599 31.700 -1.289 0.000 1.420 252 Q N -2.424 117.167 119.800 -0.349 0.000 3.019 252 Q HA 0.238 4.578 4.340 -0.000 0.000 0.337 252 Q C -0.505 175.392 176.000 -0.172 0.000 0.900 252 Q CA -0.597 55.072 55.803 -0.223 0.000 0.800 252 Q CB 0.432 29.093 28.738 -0.128 0.000 1.437 252 Q HN 0.362 nan 8.270 nan 0.000 0.505 253 Q N 0.547 120.295 119.800 -0.087 0.000 2.276 253 Q HA 0.368 4.708 4.340 -0.000 0.000 0.267 253 Q C 0.017 176.026 176.000 0.015 0.000 1.135 253 Q CA 0.214 56.006 55.803 -0.018 0.000 0.910 253 Q CB -0.191 28.535 28.738 -0.019 0.000 1.271 253 Q HN 0.565 nan 8.270 nan 0.000 0.417 254 G N 3.806 112.673 108.800 0.110 0.000 3.818 254 G HA2 0.164 4.124 3.960 -0.000 0.000 0.338 254 G HA3 0.164 4.124 3.960 -0.000 0.000 0.338 254 G C -0.121 174.838 174.900 0.099 0.000 1.318 254 G CA -0.454 44.726 45.100 0.134 0.000 1.242 254 G HN 0.587 nan 8.290 nan 0.000 0.493 255 Q N 0.574 120.367 119.800 -0.011 0.000 2.961 255 Q HA -0.042 4.298 4.340 -0.000 0.000 0.387 255 Q C 0.513 176.477 176.000 -0.061 0.000 1.356 255 Q CA 1.637 57.382 55.803 -0.097 0.000 0.898 255 Q CB 0.126 28.693 28.738 -0.285 0.000 1.315 255 Q HN 0.686 nan 8.270 nan 0.000 0.580 256 T N -1.802 112.758 114.554 0.010 0.000 3.041 256 T HA 0.625 4.975 4.350 -0.000 0.000 0.321 256 T C 0.279 175.088 174.700 0.181 0.000 1.184 256 T CA -0.056 62.219 62.100 0.291 0.000 1.050 256 T CB 2.022 71.038 68.868 0.246 0.000 1.159 256 T HN 0.876 nan 8.240 nan 0.000 0.469 257 G N 1.233 110.223 108.800 0.317 0.000 3.254 257 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.219 257 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.219 257 G C 0.350 175.606 174.900 0.595 0.000 0.964 257 G CA 0.079 45.417 45.100 0.396 0.000 0.823 257 G HN 0.830 nan 8.290 nan 0.000 0.579 258 Y N 0.552 120.933 120.300 0.135 0.000 2.500 258 Y HA 0.383 4.933 4.550 -0.000 0.000 0.246 258 Y C 1.277 177.222 175.900 0.075 0.000 1.146 258 Y CA -1.015 57.120 58.100 0.059 0.000 1.230 258 Y CB 0.289 38.749 38.460 -0.000 0.000 1.214 258 Y HN 0.145 nan 8.280 nan 0.000 0.526 259 H N 2.122 121.220 119.070 0.047 0.000 2.983 259 H HA 0.012 4.568 4.556 -0.000 0.000 0.361 259 H C -0.121 175.211 175.328 0.006 0.000 1.145 259 H CA 0.389 56.434 56.048 -0.006 0.000 1.404 259 H CB 0.383 30.120 29.762 -0.040 0.000 1.356 259 H HN 0.248 nan 8.280 nan 0.000 0.612 260 Q N 2.194 122.066 119.800 0.120 0.000 2.340 260 Q HA 0.414 4.754 4.340 -0.000 0.000 0.259 260 Q C -0.102 175.916 176.000 0.030 0.000 0.964 260 Q CA -0.495 55.330 55.803 0.036 0.000 0.900 260 Q CB 1.481 30.210 28.738 -0.014 0.000 1.228 260 Q HN 0.488 nan 8.270 nan 0.000 0.449 261 R N 0.817 121.324 120.500 0.011 0.000 2.939 261 R HA 0.784 5.124 4.340 -0.000 0.000 0.254 261 R C -0.414 175.884 176.300 -0.003 0.000 1.123 261 R CA -0.731 55.366 56.100 -0.006 0.000 1.020 261 R CB 2.161 32.445 30.300 -0.026 0.000 1.206 261 R HN 0.620 nan 8.270 nan 0.000 0.491 262 T N -0.456 114.098 114.554 0.000 0.000 2.678 262 T HA 0.175 4.525 4.350 -0.000 0.000 0.298 262 T C -2.083 172.633 174.700 0.026 0.000 1.875 262 T CA -0.749 61.366 62.100 0.025 0.000 0.981 262 T CB 0.904 69.792 68.868 0.034 0.000 1.953 262 T HN 0.804 nan 8.240 nan 0.000 0.510 263 E N 0.653 120.884 120.200 0.051 0.000 2.456 263 E HA 0.742 5.092 4.350 -0.000 0.000 0.278 263 E C -0.848 175.800 176.600 0.080 0.000 1.034 263 E CA -1.189 55.242 56.400 0.051 0.000 0.846 263 E CB 1.081 30.804 29.700 0.038 0.000 1.460 263 E HN 0.565 nan 8.360 nan 0.000 0.463 264 L N 1.394 122.661 121.223 0.073 0.000 2.469 264 L HA 0.342 4.682 4.340 -0.000 0.000 0.253 264 L C 0.272 177.228 176.870 0.144 0.000 1.143 264 L CA -0.875 54.021 54.840 0.093 0.000 0.804 264 L CB 0.067 42.163 42.059 0.062 0.000 1.214 264 L HN 0.810 nan 8.230 nan 0.000 0.476 265 N N -0.202 118.615 118.700 0.194 0.000 2.689 265 N HA -0.226 4.514 4.740 -0.000 0.000 0.263 265 N C -0.755 175.080 175.510 0.542 0.000 0.987 265 N CA 0.610 53.923 53.050 0.438 0.000 0.782 265 N CB -1.202 37.470 38.487 0.309 0.000 0.903 265 N HN 0.649 nan 8.380 nan 0.000 0.547 266 K N 1.509 122.107 120.400 0.331 0.000 2.231 266 K HA 0.141 4.461 4.320 -0.000 0.000 0.275 266 K C 0.407 176.800 176.600 -0.345 0.000 1.105 266 K CA -0.498 55.797 56.287 0.013 0.000 0.931 266 K CB 0.666 33.218 32.500 0.087 0.000 1.296 266 K HN 0.428 nan 8.250 nan 0.000 0.446 267 R N 2.875 122.785 120.500 -0.983 0.000 2.316 267 R HA 0.259 4.599 4.340 -0.000 0.000 0.314 267 R C -0.354 175.658 176.300 -0.480 0.000 1.069 267 R CA -0.432 54.890 56.100 -1.296 0.000 0.959 267 R CB 0.426 29.864 30.300 -1.436 0.000 0.987 267 R HN 0.407 nan 8.270 nan 0.000 0.446 268 L N 3.933 124.974 121.223 -0.302 0.000 2.329 268 L HA 0.328 4.668 4.340 -0.000 0.000 0.279 268 L C 0.057 176.852 176.870 -0.125 0.000 1.014 268 L CA -0.935 53.814 54.840 -0.152 0.000 0.814 268 L CB 1.458 43.478 42.059 -0.065 0.000 1.257 268 L HN 0.698 nan 8.230 nan 0.000 0.424 269 I N 1.301 121.817 120.570 -0.090 0.000 2.499 269 I HA 0.214 4.384 4.170 -0.000 0.000 0.243 269 I C -0.009 176.086 176.117 -0.037 0.000 1.085 269 I CA 0.473 61.735 61.300 -0.063 0.000 1.422 269 I CB -0.322 37.645 38.000 -0.055 0.000 1.165 269 I HN 0.582 nan 8.210 nan 0.000 0.440 270 D N -0.624 119.759 120.400 -0.028 0.000 2.652 270 D HA 0.755 5.395 4.640 -0.000 0.000 0.285 270 D C -0.603 175.694 176.300 -0.004 0.000 1.173 270 D CA -0.516 53.476 54.000 -0.013 0.000 0.981 270 D CB 1.877 42.670 40.800 -0.011 0.000 1.440 270 D HN -0.005 nan 8.370 nan 0.000 0.485 271 I N -1.876 118.696 120.570 0.004 0.000 3.176 271 I HA 0.706 4.876 4.170 -0.000 0.000 0.311 271 I C -0.844 175.281 176.117 0.014 0.000 1.373 271 I CA -0.902 60.407 61.300 0.014 0.000 0.938 271 I CB 2.620 40.626 38.000 0.010 0.000 1.322 271 I HN 0.674 nan 8.210 nan 0.000 0.499 272 G N 0.988 109.800 108.800 0.020 0.000 2.673 272 G HA2 0.529 4.489 3.960 -0.000 0.000 0.292 272 G HA3 0.529 4.489 3.960 -0.000 0.000 0.292 272 G C -2.037 172.853 174.900 -0.017 0.000 1.450 272 G CA -0.452 44.652 45.100 0.006 0.000 0.837 272 G HN 0.471 nan 8.290 nan 0.000 0.505 273 E N 0.160 120.337 120.200 -0.038 0.000 2.149 273 E HA 0.530 4.880 4.350 -0.000 0.000 0.255 273 E C 0.036 176.594 176.600 -0.069 0.000 0.888 273 E CA -0.546 55.804 56.400 -0.083 0.000 0.742 273 E CB 1.833 31.486 29.700 -0.078 0.000 1.164 273 E HN 0.667 nan 8.360 nan 0.000 0.422 292 P HA 0.286 nan 4.420 nan 0.000 0.268 292 P C -1.093 175.828 177.300 -0.632 0.000 1.282 292 P CA 0.508 63.318 63.100 -0.483 0.000 0.880 292 P CB -0.378 31.171 31.700 -0.252 0.000 0.971 293 Y N 0.696 120.979 120.300 -0.029 0.000 2.477 293 Y HA 0.504 5.054 4.550 -0.000 0.000 0.347 293 Y C 0.856 176.725 175.900 -0.052 0.000 0.981 293 Y CA -1.099 56.978 58.100 -0.039 0.000 1.033 293 Y CB 2.406 40.850 38.460 -0.027 0.000 1.245 293 Y HN 0.133 nan 8.280 nan 0.000 0.455 294 T N 1.455 116.102 114.554 0.155 0.000 2.885 294 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 294 T C -1.269 173.424 174.700 -0.012 0.000 1.019 294 T CA -0.741 61.372 62.100 0.020 0.000 1.010 294 T CB 1.112 69.937 68.868 -0.071 0.000 1.022 294 T HN 0.556 nan 8.240 nan 0.000 0.466 295 L N 3.586 124.797 121.223 -0.019 0.000 2.345 295 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 295 L C -0.908 175.935 176.870 -0.046 0.000 0.999 295 L CA -0.977 53.844 54.840 -0.031 0.000 0.849 295 L CB 1.786 43.833 42.059 -0.019 0.000 1.220 295 L HN 0.577 nan 8.230 nan 0.000 0.422 296 V N 2.815 122.695 119.914 -0.056 0.000 2.581 296 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 296 V C -0.017 176.032 176.094 -0.076 0.000 1.041 296 V CA -1.207 61.050 62.300 -0.071 0.000 0.907 296 V CB 1.943 33.727 31.823 -0.064 0.000 0.994 296 V HN 0.597 nan 8.190 nan 0.000 0.442 297 K N 2.752 123.086 120.400 -0.109 0.000 2.436 297 K HA 0.401 4.721 4.320 -0.000 0.000 0.282 297 K C 0.778 177.323 176.600 -0.091 0.000 1.044 297 K CA 0.622 56.842 56.287 -0.112 0.000 1.028 297 K CB 0.113 32.508 32.500 -0.175 0.000 0.919 297 K HN 1.212 nan 8.250 nan 0.000 0.474 298 G N 2.572 111.335 108.800 -0.061 0.000 2.434 298 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.224 298 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.224 298 G C 0.683 175.562 174.900 -0.034 0.000 0.807 298 G CA 0.270 45.344 45.100 -0.043 0.000 1.113 298 G HN 0.669 nan 8.290 nan 0.000 0.327 299 S N 1.344 117.028 115.700 -0.027 0.000 2.548 299 S HA -0.212 4.258 4.470 -0.000 0.000 0.252 299 S C 2.341 176.936 174.600 -0.009 0.000 1.076 299 S CA 3.229 61.418 58.200 -0.019 0.000 1.395 299 S CB -0.486 62.702 63.200 -0.019 0.000 1.230 299 S HN 2.141 nan 8.310 nan 0.000 0.418 300 V N 1.400 121.308 119.914 -0.009 0.000 2.888 300 V HA -0.170 3.950 4.120 -0.000 0.000 0.152 300 V C -1.402 174.694 176.094 0.004 0.000 0.471 300 V CA 1.174 63.471 62.300 -0.006 0.000 1.184 300 V CB -2.571 29.249 31.823 -0.005 0.000 1.371 300 V HN 0.707 nan 8.190 nan 0.000 1.055 301 P HA 0.066 nan 4.420 nan 0.000 0.249 301 P C 1.370 178.681 177.300 0.018 0.000 1.227 301 P CA 1.907 65.021 63.100 0.023 0.000 0.753 301 P CB -0.120 31.590 31.700 0.017 0.000 0.966 302 G N 0.337 109.140 108.800 0.005 0.000 2.543 302 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.286 302 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.286 302 G C -2.308 172.590 174.900 -0.003 0.000 1.153 302 G CA 0.240 45.338 45.100 -0.003 0.000 0.968 302 G HN 0.292 nan 8.290 nan 0.000 0.544 303 P HA 0.075 nan 4.420 nan 0.000 0.276 303 P C -0.193 177.104 177.300 -0.004 0.000 1.300 303 P CA 1.309 64.407 63.100 -0.003 0.000 0.909 303 P CB -0.117 31.573 31.700 -0.016 0.000 1.036 304 D N -1.617 118.783 120.400 -0.001 0.000 2.437 304 D HA 0.281 4.921 4.640 -0.000 0.000 0.259 304 D C 0.264 176.567 176.300 0.006 0.000 1.118 304 D CA -0.637 53.364 54.000 0.003 0.000 1.017 304 D CB 0.287 41.093 40.800 0.009 0.000 1.120 304 D HN 0.189 nan 8.370 nan 0.000 0.541 305 K N 0.040 120.445 120.400 0.008 0.000 2.229 305 K HA 0.127 4.447 4.320 -0.000 0.000 0.250 305 K C 0.240 176.869 176.600 0.049 0.000 1.016 305 K CA -0.206 56.091 56.287 0.017 0.000 0.866 305 K CB 0.215 32.716 32.500 0.002 0.000 1.028 305 K HN 0.406 nan 8.250 nan 0.000 0.514 306 R N -1.247 119.305 120.500 0.088 0.000 3.953 306 R HA -0.223 4.117 4.340 -0.000 0.000 0.340 306 R C -0.597 175.876 176.300 0.288 0.000 1.195 306 R CA 0.653 56.846 56.100 0.155 0.000 0.929 306 R CB -2.071 28.280 30.300 0.087 0.000 1.402 306 R HN 0.426 nan 8.270 nan 0.000 0.540 307 L N 0.236 121.568 121.223 0.181 0.000 2.322 307 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 307 L C 0.717 176.992 176.870 -0.993 0.000 1.012 307 L CA -1.312 53.471 54.840 -0.095 0.000 0.815 307 L CB 1.789 43.799 42.059 -0.081 0.000 1.295 307 L HN -0.244 nan 8.230 nan 0.000 0.438 308 V N 1.836 120.897 119.914 -1.421 0.000 2.421 308 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 308 V C -2.210 173.674 176.094 -0.351 0.000 1.031 308 V CA -0.840 60.552 62.300 -1.512 0.000 1.032 308 V CB -0.337 31.265 31.823 -0.369 0.000 1.009 308 V HN 0.575 nan 8.190 nan 0.000 0.477 309 P HA 0.634 nan 4.420 nan 0.000 0.319 309 P C -1.634 175.855 177.300 0.315 0.000 1.523 309 P CA -0.620 62.610 63.100 0.217 0.000 1.207 309 P CB 2.410 34.185 31.700 0.124 0.000 1.493 310 F N 2.853 122.874 119.950 0.118 0.000 2.546 310 F HA 0.660 5.187 4.527 -0.000 0.000 0.320 310 F C 0.083 175.926 175.800 0.072 0.000 1.076 310 F CA -0.685 57.293 58.000 -0.037 0.000 0.928 310 F CB 1.572 40.507 39.000 -0.109 0.000 1.189 310 F HN 0.190 nan 8.300 nan 0.000 0.465 311 F N -0.475 119.663 119.950 0.312 0.000 2.591 311 F HA 0.895 5.422 4.527 -0.000 0.000 0.309 311 F C -0.896 175.236 175.800 0.553 0.000 1.098 311 F CA -1.282 56.954 58.000 0.392 0.000 0.937 311 F CB 1.590 40.855 39.000 0.441 0.000 1.250 311 F HN 0.365 nan 8.300 nan 0.000 0.447 315 V N 1.105 121.087 119.914 0.113 0.000 3.165 315 V HA -0.266 3.854 4.120 -0.000 0.000 0.217 315 V C 1.208 177.321 176.094 0.031 0.000 1.920 315 V CA 1.275 63.617 62.300 0.071 0.000 1.653 315 V CB -0.455 31.411 31.823 0.072 0.000 1.093 315 V HN 0.698 nan 8.190 nan 0.000 0.522 316 R N 1.033 121.544 120.500 0.019 0.000 1.291 316 R HA -0.162 4.178 4.340 -0.000 0.000 0.170 316 R C -1.972 174.311 176.300 -0.028 0.000 0.455 316 R CA 0.294 56.392 56.100 -0.003 0.000 0.296 316 R CB -1.489 28.812 30.300 0.002 0.000 1.675 316 R HN 0.624 nan 8.270 nan 0.000 0.581 317 P HA 0.030 nan 4.420 nan 0.000 0.280 317 P C -0.109 177.115 177.300 -0.127 0.000 1.244 317 P CA -0.284 62.743 63.100 -0.122 0.000 0.784 317 P CB 1.056 32.665 31.700 -0.151 0.000 0.913 318 N N 2.190 120.797 118.700 -0.155 0.000 2.499 318 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 318 N C 0.543 175.955 175.510 -0.162 0.000 1.034 318 N CA 0.761 53.739 53.050 -0.120 0.000 0.882 318 N CB -0.307 38.127 38.487 -0.089 0.000 1.125 318 N HN 0.317 nan 8.380 nan 0.000 0.436 319 D N 1.127 121.364 120.400 -0.272 0.000 2.519 319 D HA 0.078 4.718 4.640 -0.000 0.000 0.238 319 D C 0.143 176.212 176.300 -0.385 0.000 1.192 319 D CA -0.119 53.683 54.000 -0.331 0.000 0.835 319 D CB 0.078 40.586 40.800 -0.486 0.000 0.975 319 D HN 0.286 nan 8.370 nan 0.000 0.490 320 Q N 0.000 119.646 119.800 -0.256 0.000 2.315 320 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 320 Q CA 0.000 55.691 55.803 -0.186 0.000 1.022 320 Q CB 0.000 28.671 28.738 -0.111 0.000 1.108 320 Q HN 0.000 nan 8.270 nan 0.000 0.481