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 2qx4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.447 177.584 -0.228 0.000 1.274 1 A CA 0.000 51.895 52.037 -0.237 0.000 0.836 1 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 2 G N 0.758 109.362 108.800 -0.326 0.000 4.917 2 G HA2 0.496 4.464 3.960 0.012 0.000 0.244 2 G HA3 0.496 4.464 3.960 0.012 0.000 0.244 2 G C -0.529 174.192 174.900 -0.299 0.000 1.072 2 G CA -0.074 44.885 45.100 -0.236 0.000 0.850 2 G HN 0.081 nan 8.290 nan 0.000 0.559 3 K N 0.441 120.624 120.400 -0.360 0.000 2.482 3 K HA 0.511 4.838 4.320 0.012 0.000 0.257 3 K C -0.723 175.797 176.600 -0.134 0.000 0.969 3 K CA -0.723 55.345 56.287 -0.366 0.000 0.842 3 K CB 2.795 34.735 32.500 -0.933 0.000 1.359 3 K HN 0.079 nan 8.250 nan 0.000 0.441 4 K N 1.139 121.527 120.400 -0.022 0.000 2.182 4 K HA 0.539 4.866 4.320 0.012 0.000 0.262 4 K C -0.748 175.940 176.600 0.146 0.000 0.957 4 K CA -0.830 55.490 56.287 0.056 0.000 0.842 4 K CB 1.899 34.430 32.500 0.051 0.000 1.099 4 K HN 0.190 nan 8.250 nan 0.000 0.438 5 V N 3.851 123.847 119.914 0.136 0.000 2.588 5 V HA 0.355 4.482 4.120 0.012 0.000 0.304 5 V C -1.014 175.118 176.094 0.063 0.000 1.042 5 V CA -1.038 61.344 62.300 0.136 0.000 0.877 5 V CB 1.690 33.596 31.823 0.140 0.000 0.996 5 V HN 0.556 nan 8.190 nan 0.000 0.425 6 L N 6.294 127.536 121.223 0.032 0.000 2.313 6 L HA 0.682 5.030 4.340 0.012 0.000 0.283 6 L C -0.712 176.085 176.870 -0.122 0.000 1.013 6 L CA 0.108 54.937 54.840 -0.019 0.000 0.816 6 L CB 1.237 43.303 42.059 0.012 0.000 1.236 6 L HN 0.563 nan 8.230 nan 0.000 0.419 7 I N 5.895 126.392 120.570 -0.121 0.000 2.362 7 I HA 0.360 4.537 4.170 0.012 0.000 0.289 7 I C -0.739 175.248 176.117 -0.216 0.000 0.994 7 I CA -0.851 60.352 61.300 -0.161 0.000 1.158 7 I CB 1.798 39.755 38.000 -0.071 0.000 1.315 7 I HN 0.274 nan 8.210 nan 0.000 0.451 8 V N 7.295 126.966 119.914 -0.405 0.000 2.333 8 V HA 0.216 4.343 4.120 0.012 0.000 0.274 8 V C -0.741 175.257 176.094 -0.160 0.000 1.028 8 V CA -0.619 61.402 62.300 -0.466 0.000 0.851 8 V CB 0.939 32.157 31.823 -1.009 0.000 1.000 8 V HN 0.475 nan 8.190 nan 0.000 0.456 9 Y N 4.441 124.626 120.300 -0.192 0.000 2.352 9 Y HA 0.721 5.279 4.550 0.013 0.000 0.339 9 Y C 0.055 175.949 175.900 -0.009 0.000 0.992 9 Y CA -1.079 56.991 58.100 -0.050 0.000 1.100 9 Y CB 1.768 40.218 38.460 -0.017 0.000 1.192 9 Y HN 0.599 nan 8.280 nan 0.000 0.458 10 A N 6.603 129.168 122.820 -0.423 0.000 3.030 10 A HA 0.415 4.742 4.320 0.012 0.000 0.335 10 A C -1.601 175.882 177.584 -0.169 0.000 1.089 10 A CA -0.329 51.516 52.037 -0.321 0.000 0.807 10 A CB -0.189 18.667 19.000 -0.240 0.000 1.099 10 A HN 0.833 nan 8.150 nan 0.000 0.474 11 H N 0.607 119.395 119.070 -0.469 0.000 2.974 11 H HA 0.279 4.843 4.556 0.013 0.000 0.366 11 H C -0.033 175.138 175.328 -0.261 0.000 1.155 11 H CA -0.244 55.631 56.048 -0.290 0.000 1.186 11 H CB 1.963 31.570 29.762 -0.259 0.000 1.799 11 H HN 0.484 nan 8.280 nan 0.000 0.541 12 Q N 1.405 120.881 119.800 -0.540 0.000 2.311 12 Q HA -0.016 4.331 4.340 0.012 0.000 0.203 12 Q C -0.058 175.962 176.000 0.033 0.000 0.954 12 Q CA 0.755 56.303 55.803 -0.424 0.000 0.885 12 Q CB 0.499 28.869 28.738 -0.612 0.000 0.963 12 Q HN 0.355 nan 8.270 nan 0.000 0.471 13 E N 0.119 120.526 120.200 0.345 0.000 2.155 13 E HA 0.198 4.556 4.350 0.012 0.000 0.264 13 E C -2.204 174.512 176.600 0.193 0.000 0.886 13 E CA -2.664 53.879 56.400 0.239 0.000 0.752 13 E CB 1.253 31.085 29.700 0.220 0.000 1.133 13 E HN -0.201 nan 8.360 nan 0.000 0.414 14 P HA -0.158 nan 4.420 nan 0.000 0.216 14 P C 0.086 177.413 177.300 0.045 0.000 1.150 14 P CA 1.393 64.559 63.100 0.110 0.000 0.843 14 P CB 0.250 31.997 31.700 0.079 0.000 0.787 15 K N -0.296 120.128 120.400 0.039 0.000 2.487 15 K HA 0.077 4.404 4.320 0.012 0.000 0.192 15 K C 0.977 177.577 176.600 0.000 0.000 1.027 15 K CA 0.036 56.333 56.287 0.018 0.000 1.054 15 K CB -0.172 32.345 32.500 0.028 0.000 0.824 15 K HN 0.264 nan 8.250 nan 0.000 0.510 16 S N -0.304 115.366 115.700 -0.050 0.000 2.617 16 S HA 0.041 4.519 4.470 0.012 0.000 0.259 16 S C 0.910 175.469 174.600 -0.067 0.000 1.301 16 S CA -0.721 57.401 58.200 -0.130 0.000 0.984 16 S CB 0.395 63.244 63.200 -0.585 0.000 0.954 16 S HN 0.199 nan 8.310 nan 0.000 0.572 17 F N 1.543 121.393 119.950 -0.168 0.000 2.171 17 F HA -0.067 4.467 4.527 0.012 0.000 0.300 17 F C 2.215 177.945 175.800 -0.117 0.000 1.090 17 F CA 1.746 59.680 58.000 -0.110 0.000 1.293 17 F CB -0.619 38.330 39.000 -0.086 0.000 1.013 17 F HN 0.628 nan 8.300 nan 0.000 0.486 18 N N 0.382 119.007 118.700 -0.125 0.000 2.120 18 N HA -0.148 4.600 4.740 0.012 0.000 0.188 18 N C 2.118 177.632 175.510 0.007 0.000 1.024 18 N CA 1.309 54.308 53.050 -0.086 0.000 0.852 18 N CB -0.781 37.717 38.487 0.018 0.000 1.003 18 N HN 0.465 nan 8.380 nan 0.000 0.424 19 G N 0.441 109.232 108.800 -0.015 0.000 2.440 19 G HA2 -0.211 3.756 3.960 0.012 0.000 0.218 19 G HA3 -0.211 3.756 3.960 0.012 0.000 0.218 19 G C 1.763 176.578 174.900 -0.142 0.000 1.154 19 G CA 0.885 45.971 45.100 -0.023 0.000 0.767 19 G HN 0.252 nan 8.290 nan 0.000 0.552 20 S N 0.433 116.029 115.700 -0.172 0.000 2.368 20 S HA -0.002 4.475 4.470 0.012 0.000 0.225 20 S C 2.301 176.783 174.600 -0.197 0.000 1.030 20 S CA 0.825 58.911 58.200 -0.190 0.000 0.999 20 S CB -0.235 62.832 63.200 -0.221 0.000 0.844 20 S HN 0.316 nan 8.310 nan 0.000 0.459 21 L N 1.363 122.412 121.223 -0.290 0.000 2.093 21 L HA -0.086 4.261 4.340 0.012 0.000 0.208 21 L C 2.721 179.630 176.870 0.064 0.000 1.085 21 L CA 1.093 55.849 54.840 -0.139 0.000 0.755 21 L CB -0.470 41.351 42.059 -0.398 0.000 0.904 21 L HN 0.230 nan 8.230 nan 0.000 0.435 22 K N 0.562 120.924 120.400 -0.062 0.000 2.057 22 K HA -0.160 4.167 4.320 0.012 0.000 0.206 22 K C 1.747 178.274 176.600 -0.123 0.000 1.050 22 K CA 1.428 57.650 56.287 -0.109 0.000 0.935 22 K CB -0.128 32.102 32.500 -0.449 0.000 0.715 22 K HN 0.309 nan 8.250 nan 0.000 0.439 23 N N 1.196 119.807 118.700 -0.148 0.000 2.142 23 N HA -0.137 4.610 4.740 0.012 0.000 0.186 23 N C 1.919 177.379 175.510 -0.084 0.000 1.023 23 N CA 1.635 54.613 53.050 -0.120 0.000 0.852 23 N CB -0.452 37.968 38.487 -0.111 0.000 0.998 23 N HN 0.253 nan 8.380 nan 0.000 0.424 24 V N -1.041 118.836 119.914 -0.061 0.000 2.626 24 V HA 0.020 4.148 4.120 0.012 0.000 0.252 24 V C 2.262 178.274 176.094 -0.138 0.000 1.067 24 V CA 1.604 63.860 62.300 -0.074 0.000 1.081 24 V CB -1.152 30.648 31.823 -0.038 0.000 0.686 24 V HN 0.175 nan 8.190 nan 0.000 0.468 25 A N 0.485 123.236 122.820 -0.114 0.000 1.898 25 A HA -0.036 4.291 4.320 0.012 0.000 0.216 25 A C 2.376 179.876 177.584 -0.140 0.000 1.181 25 A CA 1.992 53.907 52.037 -0.204 0.000 0.620 25 A CB -0.815 18.162 19.000 -0.037 0.000 0.819 25 A HN 0.420 nan 8.150 nan 0.000 0.442 26 V N 0.799 120.657 119.914 -0.095 0.000 2.295 26 V HA -0.249 3.878 4.120 0.012 0.000 0.246 26 V C 2.201 178.251 176.094 -0.073 0.000 1.049 26 V CA 2.326 64.580 62.300 -0.077 0.000 1.024 26 V CB -0.832 30.945 31.823 -0.077 0.000 0.648 26 V HN 0.505 nan 8.190 nan 0.000 0.447 27 D N -0.232 120.120 120.400 -0.080 0.000 2.092 27 D HA -0.197 4.450 4.640 0.012 0.000 0.193 27 D C 2.199 178.455 176.300 -0.073 0.000 0.994 27 D CA 1.728 55.687 54.000 -0.068 0.000 0.828 27 D CB -0.187 40.572 40.800 -0.067 0.000 0.963 27 D HN 0.514 nan 8.370 nan 0.000 0.450 28 E N 0.602 120.738 120.200 -0.106 0.000 2.072 28 E HA -0.052 4.305 4.350 0.012 0.000 0.190 28 E C 2.222 178.776 176.600 -0.077 0.000 0.982 28 E CA 0.611 56.945 56.400 -0.110 0.000 0.803 28 E CB -0.394 29.197 29.700 -0.181 0.000 0.755 28 E HN 0.228 nan 8.360 nan 0.000 0.453 29 L N 0.077 121.252 121.223 -0.079 0.000 2.141 29 L HA -0.102 4.245 4.340 0.012 0.000 0.209 29 L C 2.621 179.497 176.870 0.009 0.000 1.094 29 L CA 1.240 56.077 54.840 -0.006 0.000 0.763 29 L CB -0.537 41.524 42.059 0.004 0.000 0.908 29 L HN 0.172 nan 8.230 nan 0.000 0.437 30 S N -0.009 115.680 115.700 -0.018 0.000 2.356 30 S HA -0.225 4.252 4.470 0.012 0.000 0.223 30 S C 2.218 176.809 174.600 -0.016 0.000 1.032 30 S CA 1.277 59.468 58.200 -0.016 0.000 1.005 30 S CB -0.161 63.024 63.200 -0.025 0.000 0.867 30 S HN 0.331 nan 8.310 nan 0.000 0.449 31 R N 0.415 120.902 120.500 -0.022 0.000 2.096 31 R HA -0.062 4.286 4.340 0.012 0.000 0.235 31 R C 2.262 178.555 176.300 -0.012 0.000 1.127 31 R CA 1.723 57.811 56.100 -0.021 0.000 0.968 31 R CB -0.301 29.982 30.300 -0.028 0.000 0.861 31 R HN 0.541 nan 8.270 nan 0.000 0.440 32 Q N -1.188 118.611 119.800 -0.001 0.000 2.436 32 Q HA 0.007 4.355 4.340 0.012 0.000 0.209 32 Q C 0.880 176.875 176.000 -0.008 0.000 0.965 32 Q CA 0.829 56.639 55.803 0.012 0.000 0.910 32 Q CB 0.440 29.217 28.738 0.064 0.000 0.980 32 Q HN 0.713 nan 8.270 nan 0.000 0.491 33 G N -0.250 108.542 108.800 -0.013 0.000 2.176 33 G HA2 -0.247 3.720 3.960 0.012 0.000 0.232 33 G HA3 -0.247 3.720 3.960 0.012 0.000 0.232 33 G C 0.195 175.073 174.900 -0.036 0.000 0.986 33 G CA -0.185 44.898 45.100 -0.028 0.000 0.643 33 G HN 0.349 nan 8.290 nan 0.000 0.522 34 C N 1.184 120.475 119.300 -0.015 0.000 2.656 34 C HA 0.628 5.095 4.460 0.012 0.000 0.391 34 C C 1.256 176.246 174.990 -0.001 0.000 1.300 34 C CA 0.238 59.248 59.018 -0.013 0.000 2.302 34 C CB 0.767 28.552 27.740 0.076 0.000 2.655 34 C HN 0.507 nan 8.230 nan 0.000 0.656 35 T N 2.053 116.606 114.554 -0.001 0.000 2.780 35 T HA 0.484 4.842 4.350 0.012 0.000 0.294 35 T C -0.312 174.406 174.700 0.029 0.000 0.949 35 T CA -0.123 61.982 62.100 0.008 0.000 1.074 35 T CB 0.522 69.392 68.868 0.003 0.000 0.910 35 T HN 0.477 nan 8.240 nan 0.000 0.501 36 V N 3.748 123.674 119.914 0.020 0.000 2.588 36 V HA 0.613 4.740 4.120 0.012 0.000 0.304 36 V C -0.022 176.080 176.094 0.013 0.000 1.042 36 V CA -0.826 61.486 62.300 0.020 0.000 0.877 36 V CB 2.303 34.128 31.823 0.005 0.000 0.996 36 V HN 0.945 nan 8.190 nan 0.000 0.425 37 T N 3.321 117.884 114.554 0.015 0.000 2.893 37 T HA 0.695 5.053 4.350 0.012 0.000 0.293 37 T C -0.807 173.891 174.700 -0.002 0.000 1.027 37 T CA -0.533 61.577 62.100 0.016 0.000 0.988 37 T CB 2.035 70.925 68.868 0.037 0.000 1.043 37 T HN 0.371 nan 8.240 nan 0.000 0.461 38 V N 2.217 122.129 119.914 -0.003 0.000 2.531 38 V HA 0.478 4.605 4.120 0.012 0.000 0.301 38 V C -0.162 175.941 176.094 0.014 0.000 1.034 38 V CA -0.776 61.514 62.300 -0.017 0.000 0.865 38 V CB 2.089 33.887 31.823 -0.043 0.000 0.995 38 V HN 0.959 nan 8.190 nan 0.000 0.424 39 S N 3.123 118.822 115.700 -0.002 0.000 2.434 39 S HA 0.208 4.686 4.470 0.012 0.000 0.318 39 S C -0.225 174.403 174.600 0.047 0.000 1.062 39 S CA -0.348 57.862 58.200 0.017 0.000 1.116 39 S CB 0.211 63.392 63.200 -0.033 0.000 0.977 39 S HN 0.811 nan 8.310 nan 0.000 0.480 40 D N 4.144 124.625 120.400 0.135 0.000 2.453 40 D HA 0.162 4.809 4.640 0.012 0.000 0.223 40 D C 1.198 177.594 176.300 0.159 0.000 1.183 40 D CA -0.303 53.861 54.000 0.273 0.000 0.933 40 D CB 0.199 41.172 40.800 0.289 0.000 1.038 40 D HN 0.407 nan 8.370 nan 0.000 0.513 41 L N 2.934 124.170 121.223 0.022 0.000 2.012 41 L HA -0.254 4.093 4.340 0.012 0.000 0.210 41 L C 1.707 178.590 176.870 0.023 0.000 1.073 41 L CA 1.155 55.970 54.840 -0.042 0.000 0.748 41 L CB -0.581 41.319 42.059 -0.265 0.000 0.891 41 L HN 0.436 nan 8.230 nan 0.000 0.431 42 Y N -0.035 120.300 120.300 0.057 0.000 2.242 42 Y HA -0.175 4.382 4.550 0.013 0.000 0.291 42 Y C 2.665 178.624 175.900 0.099 0.000 1.137 42 Y CA 1.104 59.245 58.100 0.068 0.000 1.181 42 Y CB -0.664 37.806 38.460 0.017 0.000 0.989 42 Y HN 0.118 nan 8.280 nan 0.000 0.527 43 A N -0.305 122.677 122.820 0.271 0.000 1.969 43 A HA -0.175 4.152 4.320 0.012 0.000 0.218 43 A C 2.061 179.747 177.584 0.170 0.000 1.169 43 A CA 1.614 53.772 52.037 0.201 0.000 0.635 43 A CB -0.732 18.381 19.000 0.189 0.000 0.810 43 A HN 0.473 nan 8.150 nan 0.000 0.445 44 M N -1.283 118.426 119.600 0.182 0.000 2.595 44 M HA 0.037 4.524 4.480 0.012 0.000 0.248 44 M C 0.770 177.174 176.300 0.174 0.000 1.119 44 M CA 0.483 55.893 55.300 0.183 0.000 1.079 44 M CB -0.136 32.606 32.600 0.238 0.000 1.472 44 M HN 0.469 nan 8.290 nan 0.000 0.501 45 N N 0.893 119.695 118.700 0.170 0.000 2.727 45 N HA -0.244 4.503 4.740 0.012 0.000 0.249 45 N C -0.685 174.896 175.510 0.117 0.000 1.048 45 N CA 0.165 53.296 53.050 0.135 0.000 0.714 45 N CB -1.425 37.118 38.487 0.093 0.000 0.959 45 N HN 0.337 nan 8.380 nan 0.000 0.544 46 F N 1.097 121.063 119.950 0.027 0.000 2.612 46 F HA 0.072 4.606 4.527 0.011 0.000 0.389 46 F C 1.036 176.849 175.800 0.020 0.000 1.055 46 F CA -0.028 57.993 58.000 0.035 0.000 1.232 46 F CB 0.444 39.475 39.000 0.051 0.000 1.044 46 F HN 0.236 nan 8.300 nan 0.000 0.560 47 E N 8.349 128.124 120.200 -0.708 0.000 2.265 47 E HA 0.185 4.542 4.350 0.012 0.000 0.272 47 E C -2.267 174.119 176.600 -0.357 0.000 1.067 47 E CA -1.781 54.359 56.400 -0.433 0.000 0.900 47 E CB 1.019 30.482 29.700 -0.395 0.000 1.017 47 E HN 0.314 nan 8.360 nan 0.000 0.431 48 P HA 0.090 nan 4.420 nan 0.000 0.234 48 P C -0.572 176.721 177.300 -0.012 0.000 1.175 48 P CA 0.227 63.352 63.100 0.043 0.000 0.801 48 P CB 0.425 32.166 31.700 0.069 0.000 0.891 49 R N 0.800 121.266 120.500 -0.058 0.000 2.438 49 R HA 0.496 4.844 4.340 0.012 0.000 0.287 49 R C 0.196 176.422 176.300 -0.124 0.000 1.077 49 R CA -0.385 55.666 56.100 -0.080 0.000 1.034 49 R CB 0.408 30.668 30.300 -0.067 0.000 0.993 49 R HN -0.016 nan 8.270 nan 0.000 0.459 50 A N 2.857 125.534 122.820 -0.239 0.000 2.415 50 A HA 0.292 4.619 4.320 0.012 0.000 0.309 50 A C 0.281 177.673 177.584 -0.319 0.000 1.356 50 A CA -0.271 51.431 52.037 -0.559 0.000 0.998 50 A CB 0.001 18.330 19.000 -1.118 0.000 1.145 50 A HN 0.800 nan 8.150 nan 0.000 0.545 51 T N -1.370 113.200 114.554 0.026 0.000 2.831 51 T HA 0.480 4.837 4.350 0.012 0.000 0.287 51 T C 0.414 175.213 174.700 0.165 0.000 1.070 51 T CA 0.072 62.213 62.100 0.069 0.000 1.010 51 T CB 1.329 70.170 68.868 -0.045 0.000 1.264 51 T HN 0.407 nan 8.240 nan 0.000 0.532 52 D N -0.314 119.936 120.400 -0.250 0.000 2.371 52 D HA -0.026 4.621 4.640 0.012 0.000 0.221 52 D C 1.257 177.510 176.300 -0.078 0.000 0.986 52 D CA 0.394 54.176 54.000 -0.364 0.000 0.899 52 D CB -0.116 40.148 40.800 -0.895 0.000 0.902 52 D HN 0.356 nan 8.370 nan 0.000 0.530 53 K N 0.381 120.757 120.400 -0.041 0.000 2.504 53 K HA -0.022 4.305 4.320 0.012 0.000 0.195 53 K C 0.558 177.174 176.600 0.027 0.000 1.036 53 K CA 0.368 56.645 56.287 -0.017 0.000 0.984 53 K CB 0.030 32.511 32.500 -0.032 0.000 0.788 53 K HN 0.227 nan 8.250 nan 0.000 0.488 54 D N 0.259 120.716 120.400 0.096 0.000 2.355 54 D HA 0.031 4.678 4.640 0.012 0.000 0.218 54 D C -0.023 176.314 176.300 0.062 0.000 1.004 54 D CA 0.385 54.448 54.000 0.104 0.000 0.880 54 D CB 0.181 41.119 40.800 0.230 0.000 0.911 54 D HN 0.112 nan 8.370 nan 0.000 0.528 55 I N -0.096 120.513 120.570 0.065 0.000 2.465 55 I HA 0.105 4.282 4.170 0.012 0.000 0.291 55 I C 1.296 177.428 176.117 0.026 0.000 1.014 55 I CA -0.274 61.052 61.300 0.043 0.000 1.093 55 I CB 2.241 40.288 38.000 0.077 0.000 1.267 55 I HN -0.263 nan 8.210 nan 0.000 0.431 56 T N 0.441 115.000 114.554 0.009 0.000 3.014 56 T HA 0.315 4.672 4.350 0.012 0.000 0.250 56 T C 0.864 175.564 174.700 -0.001 0.000 1.060 56 T CA 0.180 62.280 62.100 0.000 0.000 1.040 56 T CB 0.036 68.900 68.868 -0.007 0.000 0.971 56 T HN 0.602 nan 8.240 nan 0.000 0.497 57 G N 1.119 109.918 108.800 -0.001 0.000 2.532 57 G HA2 0.479 4.446 3.960 0.012 0.000 0.291 57 G HA3 0.479 4.446 3.960 0.012 0.000 0.291 57 G C -0.531 174.372 174.900 0.005 0.000 1.349 57 G CA -0.645 44.453 45.100 -0.004 0.000 1.038 57 G HN 0.245 nan 8.290 nan 0.000 0.518 58 T N 1.064 115.618 114.554 0.001 0.000 2.867 58 T HA 0.200 4.557 4.350 0.012 0.000 0.297 58 T C 0.652 175.361 174.700 0.015 0.000 0.989 58 T CA 0.162 62.266 62.100 0.007 0.000 1.159 58 T CB 0.189 69.057 68.868 -0.000 0.000 0.928 58 T HN 0.205 nan 8.240 nan 0.000 0.538 59 L N 2.692 123.936 121.223 0.035 0.000 2.439 59 L HA 0.129 4.476 4.340 0.012 0.000 0.269 59 L C 1.813 178.699 176.870 0.027 0.000 1.179 59 L CA -0.347 54.525 54.840 0.053 0.000 0.828 59 L CB 0.557 42.681 42.059 0.108 0.000 1.106 59 L HN 0.674 nan 8.230 nan 0.000 0.467 60 S N 0.785 116.490 115.700 0.009 0.000 2.383 60 S HA -0.097 4.380 4.470 0.012 0.000 0.227 60 S C 0.797 175.399 174.600 0.004 0.000 1.026 60 S CA 1.181 59.376 58.200 -0.007 0.000 0.981 60 S CB -0.170 63.013 63.200 -0.029 0.000 0.818 60 S HN 0.682 nan 8.310 nan 0.000 0.472 61 N N 0.438 119.148 118.700 0.017 0.000 2.727 61 N HA 0.239 4.986 4.740 0.012 0.000 0.252 61 N C -2.517 173.032 175.510 0.065 0.000 1.283 61 N CA -1.829 51.238 53.050 0.027 0.000 0.782 61 N CB 1.376 39.869 38.487 0.011 0.000 1.199 61 N HN -0.002 nan 8.380 nan 0.000 0.520 62 P HA -0.021 nan 4.420 nan 0.000 0.234 62 P C 0.312 177.658 177.300 0.077 0.000 1.167 62 P CA 0.899 64.048 63.100 0.082 0.000 0.763 62 P CB 0.659 32.390 31.700 0.051 0.000 0.835 63 E N -0.655 119.583 120.200 0.064 0.000 2.364 63 E HA 0.112 4.469 4.350 0.012 0.000 0.196 63 E C 0.043 176.686 176.600 0.071 0.000 0.990 63 E CA 0.363 56.797 56.400 0.056 0.000 0.886 63 E CB 0.681 30.403 29.700 0.037 0.000 0.866 63 E HN 0.052 nan 8.360 nan 0.000 0.493 64 V N 2.050 122.015 119.914 0.084 0.000 2.445 64 V HA 0.154 4.281 4.120 0.012 0.000 0.283 64 V C -0.983 175.186 176.094 0.125 0.000 1.014 64 V CA -0.727 61.629 62.300 0.094 0.000 0.852 64 V CB 0.896 32.750 31.823 0.052 0.000 1.021 64 V HN 0.102 nan 8.190 nan 0.000 0.435 65 F N 5.237 125.204 119.950 0.029 0.000 2.506 65 F HA 0.403 4.931 4.527 0.001 0.000 0.371 65 F C 0.509 176.344 175.800 0.057 0.000 1.078 65 F CA 0.400 58.424 58.000 0.041 0.000 1.195 65 F CB 0.476 39.505 39.000 0.050 0.000 1.099 65 F HN 0.528 nan 8.300 nan 0.000 0.548 66 N N 6.114 124.434 118.700 -0.634 0.000 2.524 66 N HA 0.012 4.759 4.740 0.012 0.000 0.261 66 N C 0.315 175.382 175.510 -0.738 0.000 0.998 66 N CA -0.389 52.389 53.050 -0.453 0.000 0.915 66 N CB 0.540 38.900 38.487 -0.213 0.000 1.187 66 N HN 0.795 nan 8.380 nan 0.000 0.507 67 Y N 3.709 123.588 120.300 -0.703 0.000 2.165 67 Y HA -0.072 4.483 4.550 0.007 0.000 0.286 67 Y C 2.000 177.779 175.900 -0.202 0.000 1.155 67 Y CA 2.581 60.411 58.100 -0.450 0.000 1.164 67 Y CB -0.218 38.215 38.460 -0.044 0.000 0.978 67 Y HN 0.642 nan 8.280 nan 0.000 0.513 68 G N -0.874 107.890 108.800 -0.059 0.000 2.421 68 G HA2 -0.235 3.733 3.960 0.012 0.000 0.216 68 G HA3 -0.235 3.733 3.960 0.012 0.000 0.216 68 G C 1.737 176.586 174.900 -0.085 0.000 1.171 68 G CA 1.334 46.411 45.100 -0.038 0.000 0.775 68 G HN 0.353 nan 8.290 nan 0.000 0.543 69 V N 0.778 120.628 119.914 -0.106 0.000 2.295 69 V HA -0.120 4.007 4.120 0.012 0.000 0.246 69 V C 2.837 178.865 176.094 -0.110 0.000 1.049 69 V CA 1.999 64.261 62.300 -0.063 0.000 1.024 69 V CB -0.290 31.484 31.823 -0.082 0.000 0.648 69 V HN 0.312 nan 8.190 nan 0.000 0.447 70 E N 0.536 120.594 120.200 -0.237 0.000 2.106 70 E HA -0.160 4.197 4.350 0.012 0.000 0.192 70 E C 2.398 178.897 176.600 -0.167 0.000 0.984 70 E CA 1.887 58.171 56.400 -0.194 0.000 0.806 70 E CB -0.615 28.954 29.700 -0.218 0.000 0.750 70 E HN 0.824 nan 8.360 nan 0.000 0.458 71 T N -1.860 112.523 114.554 -0.284 0.000 2.904 71 T HA -0.132 4.225 4.350 0.012 0.000 0.267 71 T C 1.918 176.603 174.700 -0.024 0.000 1.059 71 T CA 1.319 63.284 62.100 -0.225 0.000 1.137 71 T CB -0.457 68.147 68.868 -0.440 0.000 0.879 71 T HN 0.336 nan 8.240 nan 0.000 0.467 72 H N 1.107 120.101 119.070 -0.127 0.000 2.321 72 H HA -0.065 4.497 4.556 0.010 0.000 0.300 72 H C 2.170 177.498 175.328 0.000 0.000 1.087 72 H CA 1.342 57.349 56.048 -0.068 0.000 1.319 72 H CB 0.145 29.854 29.762 -0.089 0.000 1.379 72 H HN 0.268 nan 8.280 nan 0.000 0.501 73 E N 0.611 120.750 120.200 -0.102 0.000 2.106 73 E HA -0.097 4.260 4.350 0.012 0.000 0.192 73 E C 2.354 178.910 176.600 -0.074 0.000 0.984 73 E CA 0.809 57.112 56.400 -0.161 0.000 0.806 73 E CB -0.344 29.278 29.700 -0.131 0.000 0.750 73 E HN 0.572 nan 8.360 nan 0.000 0.458 74 A N 0.634 123.434 122.820 -0.033 0.000 1.972 74 A HA -0.203 4.124 4.320 0.012 0.000 0.219 74 A C 2.113 179.697 177.584 0.000 0.000 1.169 74 A CA 1.324 53.348 52.037 -0.021 0.000 0.635 74 A CB -0.729 18.261 19.000 -0.016 0.000 0.810 74 A HN 0.331 nan 8.150 nan 0.000 0.446 75 Y N 0.776 121.044 120.300 -0.053 0.000 2.145 75 Y HA -0.166 4.391 4.550 0.012 0.000 0.286 75 Y C 2.190 178.074 175.900 -0.027 0.000 1.145 75 Y CA 2.215 60.298 58.100 -0.028 0.000 1.148 75 Y CB -0.215 38.256 38.460 0.018 0.000 0.981 75 Y HN 0.251 nan 8.280 nan 0.000 0.507 76 K N -0.523 119.851 120.400 -0.044 0.000 2.147 76 K HA -0.165 4.163 4.320 0.012 0.000 0.205 76 K C 1.860 178.356 176.600 -0.172 0.000 1.049 76 K CA 1.343 57.550 56.287 -0.133 0.000 0.936 76 K CB -0.077 32.373 32.500 -0.084 0.000 0.722 76 K HN 0.366 nan 8.250 nan 0.000 0.446 77 Q N 0.256 119.975 119.800 -0.136 0.000 2.424 77 Q HA 0.068 4.416 4.340 0.012 0.000 0.204 77 Q C -0.219 175.708 176.000 -0.122 0.000 0.933 77 Q CA 0.253 55.989 55.803 -0.112 0.000 0.929 77 Q CB 0.471 29.162 28.738 -0.079 0.000 1.037 77 Q HN 0.226 nan 8.270 nan 0.000 0.511 78 R N 0.207 120.607 120.500 -0.166 0.000 3.322 78 R HA -0.105 4.242 4.340 0.012 0.000 0.266 78 R C 0.041 176.287 176.300 -0.089 0.000 1.072 78 R CA 0.712 56.720 56.100 -0.154 0.000 0.715 78 R CB -2.626 27.591 30.300 -0.139 0.000 1.199 78 R HN 0.300 nan 8.270 nan 0.000 0.421 79 S N -1.422 114.237 115.700 -0.068 0.000 2.754 79 S HA 0.318 4.795 4.470 0.012 0.000 0.247 79 S C 0.497 175.083 174.600 -0.023 0.000 1.031 79 S CA -0.717 57.459 58.200 -0.040 0.000 1.014 79 S CB 0.517 63.697 63.200 -0.033 0.000 0.918 79 S HN 0.241 nan 8.310 nan 0.000 0.519 80 L N 2.199 123.409 121.223 -0.022 0.000 2.418 80 L HA 0.625 4.972 4.340 0.012 0.000 0.265 80 L C 0.974 177.839 176.870 -0.008 0.000 1.143 80 L CA -0.660 54.178 54.840 -0.004 0.000 0.809 80 L CB 0.667 42.735 42.059 0.015 0.000 1.124 80 L HN 0.379 nan 8.230 nan 0.000 0.456 81 A N 1.174 123.994 122.820 -0.000 0.000 2.531 81 A HA 0.095 4.423 4.320 0.012 0.000 0.236 81 A C 1.290 178.868 177.584 -0.010 0.000 1.062 81 A CA 0.396 52.428 52.037 -0.007 0.000 0.760 81 A CB 0.239 19.234 19.000 -0.009 0.000 0.995 81 A HN 0.928 nan 8.150 nan 0.000 0.501 82 S N 0.980 116.675 115.700 -0.008 0.000 2.419 82 S HA -0.193 4.284 4.470 0.012 0.000 0.233 82 S C 1.245 175.853 174.600 0.013 0.000 1.016 82 S CA 1.392 59.592 58.200 -0.002 0.000 0.974 82 S CB -0.449 62.752 63.200 0.002 0.000 0.786 82 S HN 0.862 nan 8.310 nan 0.000 0.492 83 D N 1.993 122.400 120.400 0.012 0.000 2.178 83 D HA -0.101 4.547 4.640 0.012 0.000 0.201 83 D C 1.870 178.223 176.300 0.089 0.000 0.980 83 D CA 0.868 54.900 54.000 0.054 0.000 0.842 83 D CB -0.578 40.217 40.800 -0.007 0.000 0.948 83 D HN 0.551 nan 8.370 nan 0.000 0.472 84 I N 1.219 121.804 120.570 0.025 0.000 2.233 84 I HA -0.203 3.974 4.170 0.012 0.000 0.243 84 I C 2.625 178.699 176.117 -0.072 0.000 1.093 84 I CA 1.675 62.968 61.300 -0.011 0.000 1.380 84 I CB -0.532 37.453 38.000 -0.025 0.000 1.067 84 I HN 0.145 nan 8.210 nan 0.000 0.413 85 T N -2.253 112.270 114.554 -0.052 0.000 2.867 85 T HA -0.159 4.199 4.350 0.012 0.000 0.268 85 T C 1.497 176.168 174.700 -0.049 0.000 1.057 85 T CA 1.236 63.291 62.100 -0.075 0.000 1.136 85 T CB -0.417 68.423 68.868 -0.047 0.000 0.874 85 T HN 0.175 nan 8.240 nan 0.000 0.466 86 D N 1.420 121.822 120.400 0.004 0.000 2.123 86 D HA -0.086 4.562 4.640 0.012 0.000 0.196 86 D C 2.354 178.688 176.300 0.056 0.000 0.992 86 D CA 1.087 55.112 54.000 0.042 0.000 0.833 86 D CB -0.175 40.672 40.800 0.079 0.000 0.954 86 D HN 0.442 nan 8.370 nan 0.000 0.455 87 E N 0.683 120.913 120.200 0.051 0.000 2.107 87 E HA -0.111 4.246 4.350 0.012 0.000 0.191 87 E C 2.156 178.753 176.600 -0.005 0.000 0.982 87 E CA 0.502 56.951 56.400 0.081 0.000 0.809 87 E CB -0.285 29.420 29.700 0.009 0.000 0.756 87 E HN 0.501 nan 8.360 nan 0.000 0.459 88 Q N 0.604 120.270 119.800 -0.222 0.000 2.124 88 Q HA -0.150 4.198 4.340 0.012 0.000 0.202 88 Q C 2.192 178.149 176.000 -0.072 0.000 0.977 88 Q CA 1.292 56.804 55.803 -0.485 0.000 0.850 88 Q CB -0.141 27.999 28.738 -0.996 0.000 0.901 88 Q HN 0.131 nan 8.270 nan 0.000 0.429 89 K N 1.325 121.723 120.400 -0.003 0.000 2.057 89 K HA -0.162 4.165 4.320 0.012 0.000 0.206 89 K C 1.779 178.457 176.600 0.129 0.000 1.050 89 K CA 1.209 57.544 56.287 0.081 0.000 0.935 89 K CB 0.156 32.689 32.500 0.056 0.000 0.715 89 K HN 0.012 nan 8.250 nan 0.000 0.439 90 K N 0.125 120.606 120.400 0.135 0.000 2.057 90 K HA -0.100 4.228 4.320 0.012 0.000 0.207 90 K C 2.006 178.736 176.600 0.216 0.000 1.049 90 K CA 1.428 57.811 56.287 0.161 0.000 0.931 90 K CB -0.033 32.569 32.500 0.170 0.000 0.714 90 K HN -0.023 nan 8.250 nan 0.000 0.440 91 V N 1.353 121.447 119.914 0.300 0.000 2.358 91 V HA -0.221 3.906 4.120 0.012 0.000 0.246 91 V C 2.405 178.703 176.094 0.340 0.000 1.047 91 V CA 1.623 64.162 62.300 0.399 0.000 1.035 91 V CB -0.474 31.701 31.823 0.587 0.000 0.658 91 V HN 0.309 nan 8.190 nan 0.000 0.452 92 R N 0.249 120.968 120.500 0.365 0.000 2.091 92 R HA -0.206 4.141 4.340 0.012 0.000 0.238 92 R C 2.143 178.542 176.300 0.165 0.000 1.136 92 R CA 2.049 58.312 56.100 0.271 0.000 0.959 92 R CB -0.152 30.335 30.300 0.311 0.000 0.856 92 R HN 0.627 nan 8.270 nan 0.000 0.437 93 E N -0.141 120.152 120.200 0.155 0.000 2.371 93 E HA 0.048 4.405 4.350 0.012 0.000 0.194 93 E C 0.141 176.807 176.600 0.110 0.000 1.012 93 E CA 0.228 56.694 56.400 0.110 0.000 0.860 93 E CB 0.270 30.026 29.700 0.092 0.000 0.811 93 E HN 0.347 nan 8.360 nan 0.000 0.502 94 A N 1.502 124.410 122.820 0.146 0.000 2.425 94 A HA 0.030 4.357 4.320 0.012 0.000 0.249 94 A C 0.428 178.114 177.584 0.169 0.000 1.084 94 A CA -0.248 51.883 52.037 0.156 0.000 0.781 94 A CB 0.427 19.536 19.000 0.182 0.000 1.019 94 A HN -0.012 nan 8.150 nan 0.000 0.490 95 D N -0.048 120.460 120.400 0.180 0.000 2.301 95 D HA 0.117 4.764 4.640 0.012 0.000 0.206 95 D C -0.163 176.317 176.300 0.300 0.000 0.979 95 D CA 0.838 54.966 54.000 0.212 0.000 0.874 95 D CB 0.364 41.271 40.800 0.179 0.000 0.968 95 D HN 0.355 nan 8.370 nan 0.000 0.510 96 L N 0.699 122.098 121.223 0.295 0.000 2.436 96 L HA 0.386 4.733 4.340 0.012 0.000 0.268 96 L C -1.580 175.360 176.870 0.117 0.000 0.974 96 L CA -0.739 54.229 54.840 0.213 0.000 0.826 96 L CB 2.462 44.608 42.059 0.145 0.000 1.291 96 L HN -0.357 nan 8.230 nan 0.000 0.406 97 V N 6.290 126.229 119.914 0.040 0.000 2.378 97 V HA 0.513 4.640 4.120 0.012 0.000 0.288 97 V C -0.023 175.889 176.094 -0.305 0.000 1.016 97 V CA -0.358 61.843 62.300 -0.164 0.000 0.840 97 V CB 1.457 33.168 31.823 -0.187 0.000 0.994 97 V HN 0.634 nan 8.190 nan 0.000 0.431 98 I N 4.979 125.357 120.570 -0.320 0.000 2.359 98 I HA 0.473 4.650 4.170 0.012 0.000 0.294 98 I C -0.868 175.013 176.117 -0.392 0.000 0.987 98 I CA -0.250 60.934 61.300 -0.193 0.000 1.225 98 I CB 1.444 39.449 38.000 0.008 0.000 1.366 98 I HN 0.416 nan 8.210 nan 0.000 0.466 99 F N 4.366 124.308 119.950 -0.014 0.000 2.411 99 F HA 0.401 4.936 4.527 0.013 0.000 0.352 99 F C 0.221 176.111 175.800 0.149 0.000 1.123 99 F CA -0.638 57.380 58.000 0.031 0.000 1.044 99 F CB 1.414 40.447 39.000 0.055 0.000 1.135 99 F HN 0.352 nan 8.300 nan 0.000 0.461 100 Q N 5.695 125.666 119.800 0.285 0.000 2.348 100 Q HA 0.637 4.984 4.340 0.012 0.000 0.265 100 Q C -1.520 174.635 176.000 0.257 0.000 0.998 100 Q CA -0.553 55.350 55.803 0.168 0.000 0.831 100 Q CB 0.901 29.761 28.738 0.204 0.000 1.251 100 Q HN 0.519 nan 8.270 nan 0.000 0.456 101 F N 1.589 121.513 119.950 -0.043 0.000 2.744 101 F HA 0.784 5.320 4.527 0.014 0.000 0.311 101 F C -2.990 172.765 175.800 -0.075 0.000 1.144 101 F CA -2.221 55.729 58.000 -0.083 0.000 0.938 101 F CB 1.159 40.076 39.000 -0.139 0.000 1.292 101 F HN 0.279 nan 8.300 nan 0.000 0.444 102 P HA 0.258 nan 4.420 nan 0.000 0.284 102 P C -0.913 176.460 177.300 0.123 0.000 1.253 102 P CA -0.215 62.910 63.100 0.043 0.000 0.800 102 P CB 2.161 33.975 31.700 0.191 0.000 0.961 103 L N 4.602 125.849 121.223 0.039 0.000 2.462 103 L HA 0.143 4.491 4.340 0.012 0.000 0.272 103 L C -0.755 176.276 176.870 0.268 0.000 1.166 103 L CA 0.390 55.281 54.840 0.084 0.000 0.880 103 L CB -0.887 41.040 42.059 -0.219 0.000 1.142 103 L HN 0.238 nan 8.230 nan 0.000 0.473 104 Y N 4.779 125.094 120.300 0.025 0.000 2.328 104 Y HA 0.252 4.808 4.550 0.011 0.000 0.333 104 Y C -0.645 175.307 175.900 0.086 0.000 0.958 104 Y CA -1.527 56.544 58.100 -0.048 0.000 1.167 104 Y CB 0.619 39.100 38.460 0.036 0.000 1.151 104 Y HN 0.669 nan 8.280 nan 0.000 0.470 105 W N 5.007 126.452 121.300 0.242 0.000 6.111 105 W HA -0.272 4.398 4.660 0.016 0.000 0.409 105 W C 0.008 176.741 176.519 0.356 0.000 1.586 105 W CA 0.065 57.548 57.345 0.230 0.000 1.027 105 W CB -1.731 27.806 29.460 0.128 0.000 2.784 105 W HN 0.595 nan 8.180 nan 0.000 1.485 106 F N -1.070 118.952 119.950 0.121 0.000 3.084 106 F HA -0.341 4.194 4.527 0.013 0.000 0.286 106 F C 1.008 176.838 175.800 0.049 0.000 0.855 106 F CA 1.518 59.508 58.000 -0.016 0.000 1.091 106 F CB -1.901 37.234 39.000 0.225 0.000 1.177 106 F HN 0.171 nan 8.300 nan 0.000 0.542 107 S N -1.854 113.979 115.700 0.221 0.000 2.815 107 S HA 0.784 5.261 4.470 0.012 0.000 0.296 107 S C -0.604 174.066 174.600 0.118 0.000 1.224 107 S CA -0.240 58.077 58.200 0.195 0.000 0.938 107 S CB 0.894 64.222 63.200 0.215 0.000 1.285 107 S HN 0.711 nan 8.310 nan 0.000 0.549 108 V N 0.786 120.643 119.914 -0.095 0.000 2.785 108 V HA 0.676 4.804 4.120 0.012 0.000 0.300 108 V C -2.689 173.298 176.094 -0.178 0.000 1.062 108 V CA -1.936 60.130 62.300 -0.390 0.000 1.029 108 V CB 0.005 31.410 31.823 -0.697 0.000 1.024 108 V HN 0.682 nan 8.190 nan 0.000 0.477 109 P HA 0.188 nan 4.420 nan 0.000 0.268 109 P C 0.758 178.007 177.300 -0.086 0.000 1.208 109 P CA 0.547 63.480 63.100 -0.279 0.000 0.777 109 P CB 0.724 32.079 31.700 -0.575 0.000 0.875 110 A N 3.174 126.036 122.820 0.070 0.000 1.986 110 A HA -0.212 4.115 4.320 0.012 0.000 0.220 110 A C 2.008 179.598 177.584 0.011 0.000 1.171 110 A CA 1.531 53.603 52.037 0.058 0.000 0.640 110 A CB -1.490 17.578 19.000 0.112 0.000 0.811 110 A HN 0.672 nan 8.150 nan 0.000 0.451 111 I N -1.205 119.329 120.570 -0.059 0.000 2.394 111 I HA -0.187 3.990 4.170 0.012 0.000 0.251 111 I C 2.147 178.242 176.117 -0.038 0.000 1.136 111 I CA 1.290 62.541 61.300 -0.081 0.000 1.425 111 I CB 0.033 37.794 38.000 -0.398 0.000 1.079 111 I HN 0.379 nan 8.210 nan 0.000 0.425 112 L N 0.924 122.054 121.223 -0.156 0.000 2.179 112 L HA -0.108 4.240 4.340 0.012 0.000 0.208 112 L C 2.231 179.083 176.870 -0.030 0.000 1.096 112 L CA 1.693 56.442 54.840 -0.152 0.000 0.779 112 L CB -0.802 41.056 42.059 -0.335 0.000 0.922 112 L HN 0.044 nan 8.230 nan 0.000 0.443 113 K N 0.114 120.484 120.400 -0.051 0.000 2.147 113 K HA -0.033 4.294 4.320 0.012 0.000 0.205 113 K C 1.982 178.636 176.600 0.091 0.000 1.049 113 K CA 1.557 57.841 56.287 -0.004 0.000 0.936 113 K CB -0.995 31.501 32.500 -0.006 0.000 0.722 113 K HN 0.378 nan 8.250 nan 0.000 0.446 114 G N -0.593 108.290 108.800 0.139 0.000 2.408 114 G HA2 -0.259 3.708 3.960 0.012 0.000 0.217 114 G HA3 -0.259 3.708 3.960 0.012 0.000 0.217 114 G C 1.503 176.628 174.900 0.375 0.000 1.150 114 G CA 0.645 45.873 45.100 0.213 0.000 0.776 114 G HN 0.538 nan 8.290 nan 0.000 0.542 115 W N 1.110 122.522 121.300 0.186 0.000 2.355 115 W HA -0.069 4.599 4.660 0.012 0.000 0.309 115 W C 2.677 179.259 176.519 0.105 0.000 1.206 115 W CA 1.727 59.115 57.345 0.071 0.000 1.284 115 W CB -0.009 29.264 29.460 -0.312 0.000 1.145 115 W HN 0.173 nan 8.180 nan 0.000 0.502 116 M N 0.141 120.005 119.600 0.439 0.000 2.132 116 M HA -0.194 4.293 4.480 0.012 0.000 0.263 116 M C 1.569 177.942 176.300 0.122 0.000 1.065 116 M CA 1.800 57.272 55.300 0.286 0.000 1.122 116 M CB -0.710 32.002 32.600 0.187 0.000 1.365 116 M HN -0.145 nan 8.290 nan 0.000 0.411 117 D N 0.412 120.878 120.400 0.110 0.000 2.117 117 D HA -0.114 4.534 4.640 0.012 0.000 0.197 117 D C 2.105 178.489 176.300 0.140 0.000 0.987 117 D CA 1.332 55.384 54.000 0.088 0.000 0.829 117 D CB -0.201 40.619 40.800 0.033 0.000 0.961 117 D HN 0.382 nan 8.370 nan 0.000 0.460 118 R N -0.108 120.467 120.500 0.126 0.000 2.140 118 R HA 0.101 4.449 4.340 0.012 0.000 0.213 118 R C 2.288 178.599 176.300 0.018 0.000 1.059 118 R CA 0.232 56.424 56.100 0.153 0.000 1.000 118 R CB 0.118 30.511 30.300 0.155 0.000 0.910 118 R HN 0.044 nan 8.270 nan 0.000 0.455 119 V N 1.425 121.234 119.914 -0.175 0.000 2.535 119 V HA -0.031 4.096 4.120 0.012 0.000 0.246 119 V C 1.293 177.292 176.094 -0.159 0.000 1.045 119 V CA 1.014 63.090 62.300 -0.373 0.000 1.058 119 V CB -0.117 31.071 31.823 -1.059 0.000 0.689 119 V HN 0.215 nan 8.190 nan 0.000 0.461 120 L N 2.344 123.564 121.223 -0.004 0.000 2.583 120 L HA 0.204 4.551 4.340 0.012 0.000 0.239 120 L C 0.556 177.577 176.870 0.253 0.000 1.347 120 L CA -0.522 54.452 54.840 0.222 0.000 1.246 120 L CB -0.565 41.649 42.059 0.258 0.000 1.496 120 L HN 0.485 nan 8.230 nan 0.000 0.413 121 C N -0.977 118.398 119.300 0.125 0.000 2.422 121 C HA 0.366 4.833 4.460 0.012 0.000 0.364 121 C C 0.653 175.447 174.990 -0.327 0.000 1.251 121 C CA -0.941 58.081 59.018 0.008 0.000 2.441 121 C CB 0.936 28.645 27.740 -0.052 0.000 2.393 121 C HN 0.711 nan 8.230 nan 0.000 0.606 122 Q N 0.725 120.180 119.800 -0.574 0.000 2.361 122 Q HA 0.420 4.768 4.340 0.012 0.000 0.276 122 Q C 1.336 176.917 176.000 -0.698 0.000 1.022 122 Q CA 1.471 56.544 55.803 -1.218 0.000 0.898 122 Q CB 0.348 28.446 28.738 -1.067 0.000 1.246 122 Q HN 1.618 nan 8.270 nan 0.000 0.410 123 G N 3.053 111.452 108.800 -0.668 0.000 2.317 123 G HA2 -0.347 3.620 3.960 0.012 0.000 0.227 123 G HA3 -0.347 3.620 3.960 0.012 0.000 0.227 123 G C 0.241 174.818 174.900 -0.539 0.000 1.042 123 G CA 0.357 45.283 45.100 -0.291 0.000 0.623 123 G HN 0.679 nan 8.290 nan 0.000 0.509 124 F N 1.816 121.178 119.950 -0.980 0.000 2.315 124 F HA 0.663 5.196 4.527 0.011 0.000 0.284 124 F C 2.426 178.014 175.800 -0.353 0.000 1.049 124 F CA 1.976 59.502 58.000 -0.791 0.000 1.323 124 F CB -0.226 38.262 39.000 -0.854 0.000 1.113 124 F HN 0.348 nan 8.300 nan 0.000 0.544 125 A N -0.586 121.960 122.820 -0.458 0.000 2.063 125 A HA 0.332 4.659 4.320 0.012 0.000 0.211 125 A C -0.182 177.354 177.584 -0.080 0.000 1.177 125 A CA 0.754 52.608 52.037 -0.305 0.000 0.759 125 A CB -0.601 18.471 19.000 0.120 0.000 0.857 125 A HN 0.497 nan 8.150 nan 0.000 0.468 126 F N -3.584 116.258 119.950 -0.180 0.000 2.773 126 F HA 0.786 5.318 4.527 0.009 0.000 0.314 126 F C -1.666 174.061 175.800 -0.122 0.000 1.160 126 F CA -1.541 56.374 58.000 -0.143 0.000 0.920 126 F CB 0.622 39.583 39.000 -0.066 0.000 1.323 126 F HN -0.138 nan 8.300 nan 0.000 0.457 127 D N 0.352 120.723 120.400 -0.049 0.000 2.610 127 D HA 0.537 5.185 4.640 0.012 0.000 0.271 127 D C -1.543 174.885 176.300 0.215 0.000 1.174 127 D CA -0.283 53.644 54.000 -0.122 0.000 0.949 127 D CB 2.955 43.687 40.800 -0.114 0.000 1.430 127 D HN 0.538 nan 8.370 nan 0.000 0.467 128 I N 3.247 123.908 120.570 0.152 0.000 2.464 128 I HA 0.262 4.439 4.170 0.012 0.000 0.277 128 I C -1.769 174.439 176.117 0.151 0.000 1.040 128 I CA -1.444 60.014 61.300 0.264 0.000 1.153 128 I CB 0.375 38.507 38.000 0.220 0.000 1.274 128 I HN 0.165 nan 8.210 nan 0.000 0.469 129 P HA 0.581 nan 4.420 nan 0.000 0.276 129 P C 0.150 177.446 177.300 -0.007 0.000 1.261 129 P CA -0.247 62.888 63.100 0.058 0.000 0.800 129 P CB 1.675 33.339 31.700 -0.060 0.000 1.066 130 G N 0.292 108.985 108.800 -0.178 0.000 2.678 130 G HA2 0.235 4.202 3.960 0.012 0.000 0.175 130 G HA3 0.235 4.202 3.960 0.012 0.000 0.175 130 G C -0.707 174.127 174.900 -0.110 0.000 1.078 130 G CA -0.455 44.555 45.100 -0.150 0.000 0.864 130 G HN 0.622 nan 8.290 nan 0.000 0.521 131 F N -1.688 118.068 119.950 -0.322 0.000 2.715 131 F HA 0.864 5.402 4.527 0.017 0.000 0.318 131 F C 0.719 176.195 175.800 -0.541 0.000 1.141 131 F CA -1.840 55.733 58.000 -0.712 0.000 0.950 131 F CB 0.457 38.566 39.000 -1.485 0.000 1.374 131 F HN 0.358 nan 8.300 nan 0.000 0.477 132 Y N -0.491 119.588 120.300 -0.369 0.000 2.877 132 Y HA -0.354 4.203 4.550 0.012 0.000 0.467 132 Y C 1.820 177.657 175.900 -0.106 0.000 1.184 132 Y CA 1.420 59.328 58.100 -0.320 0.000 2.567 132 Y CB -1.785 36.490 38.460 -0.307 0.000 1.217 132 Y HN 0.749 nan 8.280 nan 0.000 0.629 133 D N 0.031 120.543 120.400 0.187 0.000 2.311 133 D HA -0.047 4.600 4.640 0.012 0.000 0.212 133 D C 1.562 177.865 176.300 0.005 0.000 0.972 133 D CA 1.618 55.702 54.000 0.140 0.000 0.887 133 D CB -0.507 40.369 40.800 0.126 0.000 0.915 133 D HN 0.401 nan 8.370 nan 0.000 0.497 134 S N -0.694 114.951 115.700 -0.090 0.000 2.574 134 S HA 0.350 4.828 4.470 0.012 0.000 0.242 134 S C 1.030 175.540 174.600 -0.150 0.000 0.982 134 S CA -0.525 57.596 58.200 -0.132 0.000 0.977 134 S CB 0.379 63.467 63.200 -0.186 0.000 0.814 134 S HN 0.112 nan 8.310 nan 0.000 0.464 135 G N 1.096 109.814 108.800 -0.138 0.000 2.630 135 G HA2 0.351 4.319 3.960 0.012 0.000 0.236 135 G HA3 0.351 4.319 3.960 0.012 0.000 0.236 135 G C 0.670 175.475 174.900 -0.158 0.000 1.248 135 G CA -0.612 44.398 45.100 -0.150 0.000 0.844 135 G HN 0.432 nan 8.290 nan 0.000 0.588 136 L N 0.310 121.421 121.223 -0.186 0.000 2.376 136 L HA 0.083 4.430 4.340 0.012 0.000 0.219 136 L C 1.851 178.533 176.870 -0.314 0.000 1.133 136 L CA 0.466 55.160 54.840 -0.242 0.000 0.816 136 L CB -0.232 41.651 42.059 -0.294 0.000 0.933 136 L HN 0.396 nan 8.230 nan 0.000 0.449 137 L N 0.525 121.518 121.223 -0.383 0.000 2.728 137 L HA 0.100 4.447 4.340 0.012 0.000 0.235 137 L C 0.850 177.487 176.870 -0.387 0.000 1.197 137 L CA -0.334 54.203 54.840 -0.505 0.000 0.992 137 L CB -0.448 41.069 42.059 -0.903 0.000 1.263 137 L HN 0.367 nan 8.230 nan 0.000 0.484 138 Q N 0.036 119.701 119.800 -0.225 0.000 2.386 138 Q HA 0.248 4.595 4.340 0.012 0.000 0.282 138 Q C 1.018 176.965 176.000 -0.087 0.000 1.050 138 Q CA 0.594 56.324 55.803 -0.121 0.000 0.918 138 Q CB 0.475 29.166 28.738 -0.077 0.000 1.266 138 Q HN 0.277 nan 8.270 nan 0.000 0.423 139 G N 1.390 110.173 108.800 -0.029 0.000 2.234 139 G HA2 -0.253 3.714 3.960 0.012 0.000 0.235 139 G HA3 -0.253 3.714 3.960 0.012 0.000 0.235 139 G C -0.155 174.772 174.900 0.046 0.000 0.997 139 G CA 0.186 45.289 45.100 0.005 0.000 0.623 139 G HN 0.547 nan 8.290 nan 0.000 0.514 140 K N 0.123 120.545 120.400 0.037 0.000 2.098 140 K HA 0.758 5.085 4.320 0.012 0.000 0.258 140 K C 0.031 176.830 176.600 0.332 0.000 0.973 140 K CA -0.672 55.713 56.287 0.163 0.000 0.898 140 K CB 1.610 34.177 32.500 0.111 0.000 1.057 140 K HN 0.174 nan 8.250 nan 0.000 0.447 141 L N 1.264 122.700 121.223 0.355 0.000 2.334 141 L HA 0.682 5.029 4.340 0.012 0.000 0.272 141 L C -0.375 176.641 176.870 0.244 0.000 1.020 141 L CA -0.771 54.238 54.840 0.282 0.000 0.812 141 L CB 1.801 43.950 42.059 0.151 0.000 1.264 141 L HN 0.707 nan 8.230 nan 0.000 0.439 142 A N 2.976 125.831 122.820 0.058 0.000 2.475 142 A HA 0.865 5.193 4.320 0.012 0.000 0.301 142 A C -1.559 176.006 177.584 -0.031 0.000 1.059 142 A CA -0.466 51.486 52.037 -0.141 0.000 0.710 142 A CB 1.938 20.562 19.000 -0.627 0.000 1.288 142 A HN 0.668 nan 8.150 nan 0.000 0.408 143 L N 2.009 123.256 121.223 0.040 0.000 2.493 143 L HA 0.608 4.955 4.340 0.012 0.000 0.265 143 L C -1.791 175.174 176.870 0.159 0.000 0.954 143 L CA -0.717 54.165 54.840 0.069 0.000 0.844 143 L CB 1.642 43.743 42.059 0.069 0.000 1.302 143 L HN 0.713 nan 8.230 nan 0.000 0.405 144 L N 3.764 125.055 121.223 0.112 0.000 2.264 144 L HA 0.415 4.762 4.340 0.012 0.000 0.289 144 L C 0.157 176.966 176.870 -0.103 0.000 1.044 144 L CA -0.169 54.755 54.840 0.139 0.000 0.807 144 L CB 1.549 43.706 42.059 0.164 0.000 1.192 144 L HN 0.561 nan 8.230 nan 0.000 0.425 145 S N 3.725 119.287 115.700 -0.231 0.000 2.532 145 S HA 0.469 4.946 4.470 0.012 0.000 0.318 145 S C -0.715 173.487 174.600 -0.663 0.000 1.083 145 S CA -0.528 57.346 58.200 -0.543 0.000 1.131 145 S CB 1.029 63.785 63.200 -0.739 0.000 0.973 145 S HN 0.387 nan 8.310 nan 0.000 0.468 146 V N 5.542 125.040 119.914 -0.693 0.000 2.628 146 V HA 0.879 5.006 4.120 0.012 0.000 0.306 146 V C -0.056 175.711 176.094 -0.545 0.000 1.045 146 V CA -0.212 61.586 62.300 -0.837 0.000 0.905 146 V CB 2.058 33.411 31.823 -0.783 0.000 0.997 146 V HN 0.961 nan 8.190 nan 0.000 0.436 147 T N 2.260 116.563 114.554 -0.418 0.000 2.918 147 T HA 0.822 5.179 4.350 0.012 0.000 0.286 147 T C -0.200 174.373 174.700 -0.212 0.000 1.026 147 T CA -0.033 61.929 62.100 -0.229 0.000 1.031 147 T CB 1.637 70.496 68.868 -0.015 0.000 1.046 147 T HN 1.137 nan 8.240 nan 0.000 0.479 148 T N -1.616 112.842 114.554 -0.160 0.000 2.916 148 T HA 0.691 5.048 4.350 0.012 0.000 0.292 148 T C 1.174 175.893 174.700 0.032 0.000 1.064 148 T CA -0.343 61.718 62.100 -0.066 0.000 1.011 148 T CB 1.472 70.329 68.868 -0.019 0.000 1.152 148 T HN 0.783 nan 8.240 nan 0.000 0.510 149 G N -0.088 108.754 108.800 0.071 0.000 2.510 149 G HA2 0.434 4.401 3.960 0.012 0.000 0.212 149 G HA3 0.434 4.401 3.960 0.012 0.000 0.212 149 G C 0.775 175.738 174.900 0.106 0.000 1.151 149 G CA 0.055 45.186 45.100 0.051 0.000 0.817 149 G HN 1.095 nan 8.290 nan 0.000 0.534 150 G N 0.416 109.348 108.800 0.221 0.000 2.503 150 G HA2 0.423 4.391 3.960 0.012 0.000 0.257 150 G HA3 0.423 4.391 3.960 0.012 0.000 0.257 150 G C 0.454 175.538 174.900 0.306 0.000 1.214 150 G CA 0.470 45.698 45.100 0.214 0.000 0.839 150 G HN 0.428 nan 8.290 nan 0.000 0.559 151 T N -1.454 113.173 114.554 0.121 0.000 2.816 151 T HA 0.467 4.825 4.350 0.012 0.000 0.282 151 T C 1.765 176.390 174.700 -0.124 0.000 0.993 151 T CA 0.251 62.377 62.100 0.044 0.000 0.994 151 T CB 1.453 70.293 68.868 -0.046 0.000 1.025 151 T HN 0.849 nan 8.240 nan 0.000 0.529 152 A N 0.393 122.854 122.820 -0.597 0.000 1.940 152 A HA -0.096 4.231 4.320 0.012 0.000 0.219 152 A C 2.347 179.658 177.584 -0.456 0.000 1.176 152 A CA 1.305 52.645 52.037 -1.161 0.000 0.631 152 A CB -0.885 17.413 19.000 -1.170 0.000 0.814 152 A HN 0.900 nan 8.150 nan 0.000 0.446 153 E N -0.369 119.666 120.200 -0.275 0.000 2.110 153 E HA -0.165 4.193 4.350 0.012 0.000 0.193 153 E C 2.032 178.548 176.600 -0.139 0.000 0.988 153 E CA 1.316 57.614 56.400 -0.170 0.000 0.804 153 E CB -0.327 29.299 29.700 -0.124 0.000 0.745 153 E HN 0.746 nan 8.360 nan 0.000 0.458 154 M N -0.651 118.855 119.600 -0.157 0.000 2.296 154 M HA -0.155 4.333 4.480 0.012 0.000 0.265 154 M C 0.545 176.678 176.300 -0.278 0.000 1.064 154 M CA 0.972 56.145 55.300 -0.211 0.000 1.109 154 M CB -0.097 32.340 32.600 -0.272 0.000 1.396 154 M HN -0.011 nan 8.290 nan 0.000 0.430 155 Y N 1.182 121.445 120.300 -0.061 0.000 2.928 155 Y HA 0.173 4.730 4.550 0.011 0.000 0.390 155 Y C 0.788 176.620 175.900 -0.114 0.000 1.101 155 Y CA -0.508 57.578 58.100 -0.023 0.000 1.777 155 Y CB -0.604 37.920 38.460 0.106 0.000 1.720 155 Y HN 0.067 nan 8.280 nan 0.000 0.484 156 T N -4.790 109.753 114.554 -0.019 0.000 2.916 156 T HA 0.355 4.712 4.350 0.012 0.000 0.292 156 T C 1.012 175.685 174.700 -0.045 0.000 1.064 156 T CA -1.085 60.971 62.100 -0.072 0.000 1.011 156 T CB 1.896 70.716 68.868 -0.080 0.000 1.152 156 T HN 0.145 nan 8.240 nan 0.000 0.510 157 K N 0.356 120.720 120.400 -0.060 0.000 2.113 157 K HA -0.112 4.215 4.320 0.012 0.000 0.208 157 K C 1.989 178.629 176.600 0.067 0.000 1.047 157 K CA 2.040 58.350 56.287 0.037 0.000 0.928 157 K CB -0.469 32.053 32.500 0.035 0.000 0.716 157 K HN 0.854 nan 8.250 nan 0.000 0.446 158 T N -2.269 112.297 114.554 0.021 0.000 3.086 158 T HA 0.177 4.534 4.350 0.012 0.000 0.250 158 T C 0.823 175.529 174.700 0.008 0.000 1.074 158 T CA -0.313 61.798 62.100 0.019 0.000 0.988 158 T CB 0.443 69.312 68.868 0.002 0.000 0.988 158 T HN 0.137 nan 8.240 nan 0.000 0.530 159 G N 1.185 109.985 108.800 0.001 0.000 2.562 159 G HA2 0.427 4.395 3.960 0.012 0.000 0.275 159 G HA3 0.427 4.395 3.960 0.012 0.000 0.275 159 G C 1.208 176.109 174.900 0.002 0.000 1.196 159 G CA -0.195 44.891 45.100 -0.024 0.000 0.908 159 G HN 0.329 nan 8.290 nan 0.000 0.524 160 V N -0.868 119.033 119.914 -0.021 0.000 2.332 160 V HA -0.175 3.952 4.120 0.012 0.000 0.248 160 V C 1.924 178.056 176.094 0.063 0.000 1.055 160 V CA 1.874 64.182 62.300 0.012 0.000 1.038 160 V CB -0.579 31.240 31.823 -0.007 0.000 0.651 160 V HN 0.522 nan 8.190 nan 0.000 0.450 161 N N 1.285 119.988 118.700 0.005 0.000 2.461 161 N HA 0.285 5.032 4.740 0.012 0.000 0.188 161 N C 1.087 176.798 175.510 0.335 0.000 1.134 161 N CA 1.047 54.194 53.050 0.161 0.000 0.878 161 N CB 0.328 38.615 38.487 -0.333 0.000 0.972 161 N HN 0.905 nan 8.380 nan 0.000 0.456 162 G N 1.058 109.996 108.800 0.229 0.000 2.829 162 G HA2 -0.261 3.706 3.960 0.012 0.000 0.628 162 G HA3 -0.261 3.706 3.960 0.012 0.000 0.628 162 G C -0.841 174.139 174.900 0.134 0.000 1.412 162 G CA -0.466 44.830 45.100 0.326 0.000 0.864 162 G HN 0.328 nan 8.290 nan 0.000 0.544 163 D N -0.392 119.816 120.400 -0.320 0.000 2.455 163 D HA 0.423 5.070 4.640 0.012 0.000 0.241 163 D C 2.054 178.081 176.300 -0.455 0.000 1.138 163 D CA 1.064 54.716 54.000 -0.580 0.000 0.877 163 D CB 0.858 41.025 40.800 -1.056 0.000 1.187 163 D HN 0.970 nan 8.370 nan 0.000 0.451 164 S N 3.845 119.382 115.700 -0.271 0.000 2.400 164 S HA -0.253 4.224 4.470 0.012 0.000 0.232 164 S C 1.735 175.779 174.600 -0.926 0.000 1.025 164 S CA 0.794 58.661 58.200 -0.555 0.000 0.993 164 S CB -0.233 62.771 63.200 -0.326 0.000 0.808 164 S HN 0.577 nan 8.310 nan 0.000 0.478 165 R N -0.289 119.844 120.500 -0.612 0.000 2.193 165 R HA -0.029 4.319 4.340 0.012 0.000 0.229 165 R C 1.940 178.188 176.300 -0.087 0.000 1.110 165 R CA 1.349 57.195 56.100 -0.424 0.000 0.988 165 R CB -0.499 29.430 30.300 -0.619 0.000 0.871 165 R HN 0.486 nan 8.270 nan 0.000 0.458 166 Y N 0.568 120.831 120.300 -0.063 0.000 2.128 166 Y HA -0.234 4.323 4.550 0.013 0.000 0.284 166 Y C 2.088 178.205 175.900 0.363 0.000 1.154 166 Y CA 0.777 59.029 58.100 0.253 0.000 1.149 166 Y CB -1.105 37.571 38.460 0.360 0.000 0.976 166 Y HN 0.122 nan 8.280 nan 0.000 0.505 167 F N -1.243 119.000 119.950 0.488 0.000 2.604 167 F HA 0.095 4.629 4.527 0.011 0.000 0.298 167 F C 1.381 177.397 175.800 0.360 0.000 1.131 167 F CA 0.412 58.665 58.000 0.422 0.000 1.457 167 F CB -1.454 37.699 39.000 0.255 0.000 1.095 167 F HN -0.050 nan 8.300 nan 0.000 0.574 168 L N -0.566 120.788 121.223 0.218 0.000 2.395 168 L HA -0.087 4.260 4.340 0.012 0.000 0.218 168 L C 2.510 179.643 176.870 0.439 0.000 1.130 168 L CA 0.352 55.401 54.840 0.348 0.000 0.826 168 L CB -0.748 41.460 42.059 0.248 0.000 0.941 168 L HN 0.498 nan 8.230 nan 0.000 0.451 169 W N 3.132 124.560 121.300 0.213 0.000 2.317 169 W HA -0.197 4.468 4.660 0.010 0.000 0.318 169 W C -0.816 175.776 176.519 0.121 0.000 1.227 169 W CA 1.870 59.202 57.345 -0.022 0.000 1.269 169 W CB -1.331 28.204 29.460 0.126 0.000 1.155 169 W HN 0.109 nan 8.180 nan 0.000 0.484 170 P HA -0.167 nan 4.420 nan 0.000 0.218 170 P C 1.839 179.120 177.300 -0.031 0.000 1.149 170 P CA 1.978 65.100 63.100 0.036 0.000 0.817 170 P CB -0.342 31.461 31.700 0.172 0.000 0.785 171 L N -1.220 120.034 121.223 0.051 0.000 2.071 171 L HA -0.096 4.252 4.340 0.012 0.000 0.201 171 L C 2.683 179.543 176.870 -0.017 0.000 1.076 171 L CA 1.375 56.211 54.840 -0.007 0.000 0.755 171 L CB -1.085 40.999 42.059 0.042 0.000 0.915 171 L HN -0.085 nan 8.230 nan 0.000 0.445 172 Q N -0.946 118.896 119.800 0.070 0.000 2.046 172 Q HA -0.229 4.118 4.340 0.012 0.000 0.200 172 Q C 2.130 178.175 176.000 0.076 0.000 0.975 172 Q CA 1.882 57.742 55.803 0.095 0.000 0.836 172 Q CB -0.118 28.764 28.738 0.240 0.000 0.896 172 Q HN 0.496 nan 8.270 nan 0.000 0.428 173 H N -0.539 118.417 119.070 -0.191 0.000 2.344 173 H HA 0.063 4.626 4.556 0.011 0.000 0.307 173 H C 1.988 177.207 175.328 -0.182 0.000 1.057 173 H CA 1.550 57.421 56.048 -0.295 0.000 1.373 173 H CB -0.300 28.769 29.762 -1.156 0.000 1.421 173 H HN 0.239 nan 8.280 nan 0.000 0.532 174 G N -1.456 107.132 108.800 -0.354 0.000 2.471 174 G HA2 -0.160 3.807 3.960 0.012 0.000 0.219 174 G HA3 -0.160 3.807 3.960 0.012 0.000 0.219 174 G C 1.162 175.906 174.900 -0.260 0.000 1.125 174 G CA 1.381 46.308 45.100 -0.289 0.000 0.775 174 G HN 0.485 nan 8.290 nan 0.000 0.548 175 T N -0.001 114.471 114.554 -0.138 0.000 3.311 175 T HA 0.193 4.550 4.350 0.012 0.000 0.239 175 T C 2.342 177.106 174.700 0.107 0.000 0.976 175 T CA -0.036 62.026 62.100 -0.063 0.000 1.283 175 T CB -0.203 68.615 68.868 -0.084 0.000 1.113 175 T HN 0.048 nan 8.240 nan 0.000 0.392 176 L N 0.725 122.013 121.223 0.108 0.000 1.994 176 L HA -0.076 4.271 4.340 0.012 0.000 0.208 176 L C 2.644 179.768 176.870 0.424 0.000 1.071 176 L CA 1.802 56.809 54.840 0.278 0.000 0.745 176 L CB -0.725 41.353 42.059 0.032 0.000 0.892 176 L HN 0.470 nan 8.230 nan 0.000 0.431 177 H N -0.648 118.513 119.070 0.152 0.000 2.387 177 H HA -0.252 4.312 4.556 0.013 0.000 0.299 177 H C 2.270 177.673 175.328 0.125 0.000 1.090 177 H CA 1.483 57.622 56.048 0.150 0.000 1.332 177 H CB 0.095 29.909 29.762 0.087 0.000 1.386 177 H HN 0.251 nan 8.280 nan 0.000 0.516 178 F N 0.886 120.742 119.950 -0.157 0.000 2.161 178 F HA -0.228 4.309 4.527 0.016 0.000 0.300 178 F C 2.097 177.751 175.800 -0.242 0.000 1.089 178 F CA 1.354 58.998 58.000 -0.592 0.000 1.282 178 F CB -0.398 38.163 39.000 -0.731 0.000 1.010 178 F HN 0.228 nan 8.300 nan 0.000 0.485 179 C N 0.601 119.966 119.300 0.108 0.000 2.576 179 C HA 0.395 4.863 4.460 0.012 0.000 0.267 179 C C 1.969 176.912 174.990 -0.078 0.000 1.364 179 C CA 0.720 59.780 59.018 0.070 0.000 1.723 179 C CB -1.164 26.699 27.740 0.206 0.000 1.778 179 C HN 0.888 nan 8.230 nan 0.000 0.572 180 G N -0.203 108.604 108.800 0.011 0.000 2.194 180 G HA2 -0.225 3.743 3.960 0.012 0.000 0.236 180 G HA3 -0.225 3.743 3.960 0.012 0.000 0.236 180 G C 0.027 174.943 174.900 0.027 0.000 0.987 180 G CA -0.453 44.640 45.100 -0.011 0.000 0.635 180 G HN 0.391 nan 8.290 nan 0.000 0.520 181 F N 1.750 121.758 119.950 0.097 0.000 2.553 181 F HA 0.465 4.999 4.527 0.011 0.000 0.356 181 F C 1.179 177.000 175.800 0.036 0.000 1.142 181 F CA 0.123 58.173 58.000 0.083 0.000 1.322 181 F CB 0.664 39.734 39.000 0.117 0.000 1.126 181 F HN -0.212 nan 8.300 nan 0.000 0.599 182 K N 2.331 122.882 120.400 0.252 0.000 2.201 182 K HA 0.410 4.737 4.320 0.012 0.000 0.278 182 K C -0.913 175.738 176.600 0.085 0.000 1.027 182 K CA -0.482 55.856 56.287 0.085 0.000 0.909 182 K CB 1.639 34.175 32.500 0.060 0.000 1.062 182 K HN 0.281 nan 8.250 nan 0.000 0.465 183 V N 5.273 125.175 119.914 -0.021 0.000 2.370 183 V HA 0.294 4.421 4.120 0.012 0.000 0.279 183 V C 0.597 176.624 176.094 -0.111 0.000 1.029 183 V CA -0.799 61.466 62.300 -0.058 0.000 0.870 183 V CB 0.931 32.699 31.823 -0.092 0.000 0.984 183 V HN 0.545 nan 8.190 nan 0.000 0.451 184 L N 3.547 124.726 121.223 -0.074 0.000 2.439 184 L HA 0.578 4.925 4.340 0.012 0.000 0.261 184 L C 1.042 177.856 176.870 -0.093 0.000 1.153 184 L CA -0.420 54.373 54.840 -0.078 0.000 0.808 184 L CB 0.791 42.818 42.059 -0.052 0.000 1.126 184 L HN 0.753 nan 8.230 nan 0.000 0.460 185 A N 3.294 126.071 122.820 -0.072 0.000 2.540 185 A HA 0.251 4.578 4.320 0.012 0.000 0.239 185 A C -2.103 175.481 177.584 0.000 0.000 1.061 185 A CA -0.777 51.242 52.037 -0.030 0.000 0.758 185 A CB -0.736 18.293 19.000 0.047 0.000 0.991 185 A HN 0.458 nan 8.150 nan 0.000 0.502 186 P HA 0.136 nan 4.420 nan 0.000 0.271 186 P C -0.824 176.430 177.300 -0.076 0.000 1.218 186 P CA -0.119 62.964 63.100 -0.027 0.000 0.780 186 P CB 0.711 32.409 31.700 -0.004 0.000 0.901 187 Q N 2.382 122.068 119.800 -0.190 0.000 2.368 187 Q HA 0.429 4.777 4.340 0.012 0.000 0.256 187 Q C -0.970 174.801 176.000 -0.382 0.000 0.980 187 Q CA -0.126 55.504 55.803 -0.289 0.000 0.887 187 Q CB -0.186 28.186 28.738 -0.611 0.000 1.221 187 Q HN 0.358 nan 8.270 nan 0.000 0.458 188 I N 2.829 123.189 120.570 -0.350 0.000 2.355 188 I HA 0.326 4.503 4.170 0.012 0.000 0.288 188 I C -0.464 175.303 176.117 -0.582 0.000 0.999 188 I CA -0.694 60.270 61.300 -0.561 0.000 1.163 188 I CB 1.904 39.448 38.000 -0.759 0.000 1.316 188 I HN 0.469 nan 8.210 nan 0.000 0.454 189 S N 6.495 121.912 115.700 -0.472 0.000 2.434 189 S HA 0.463 4.940 4.470 0.012 0.000 0.318 189 S C -0.328 174.109 174.600 -0.271 0.000 1.062 189 S CA -0.509 57.562 58.200 -0.215 0.000 1.116 189 S CB -0.017 63.230 63.200 0.079 0.000 0.977 189 S HN 0.236 nan 8.310 nan 0.000 0.480 190 F N 1.951 121.865 119.950 -0.060 0.000 2.443 190 F HA 0.377 4.911 4.527 0.012 0.000 0.353 190 F C 1.274 177.015 175.800 -0.098 0.000 1.101 190 F CA -0.544 57.421 58.000 -0.058 0.000 1.226 190 F CB 0.271 39.262 39.000 -0.015 0.000 1.140 190 F HN 0.744 nan 8.300 nan 0.000 0.557 191 A N 4.181 127.074 122.820 0.121 0.000 2.253 191 A HA -0.207 4.120 4.320 0.012 0.000 0.278 191 A C -1.437 176.073 177.584 -0.124 0.000 1.381 191 A CA 0.367 52.410 52.037 0.011 0.000 0.771 191 A CB -1.512 17.521 19.000 0.055 0.000 1.092 191 A HN 0.611 nan 8.150 nan 0.000 0.360 192 P HA -0.175 nan 4.420 nan 0.000 0.218 192 P C 1.145 178.258 177.300 -0.312 0.000 1.148 192 P CA 1.520 64.296 63.100 -0.540 0.000 0.822 192 P CB 0.115 31.054 31.700 -1.268 0.000 0.784 193 E N -0.302 119.786 120.200 -0.187 0.000 2.110 193 E HA -0.113 4.244 4.350 0.012 0.000 0.193 193 E C 2.201 178.753 176.600 -0.080 0.000 0.988 193 E CA 0.862 57.201 56.400 -0.102 0.000 0.804 193 E CB -0.374 29.292 29.700 -0.055 0.000 0.745 193 E HN 0.303 nan 8.360 nan 0.000 0.458 194 I N 1.063 121.588 120.570 -0.075 0.000 2.333 194 I HA -0.069 4.108 4.170 0.012 0.000 0.246 194 I C 1.388 177.471 176.117 -0.057 0.000 1.106 194 I CA -0.169 61.100 61.300 -0.051 0.000 1.411 194 I CB -0.224 37.756 38.000 -0.034 0.000 1.082 194 I HN -0.008 nan 8.210 nan 0.000 0.420 195 A N 1.089 123.860 122.820 -0.082 0.000 2.521 195 A HA 0.119 4.446 4.320 0.012 0.000 0.237 195 A C 0.728 178.276 177.584 -0.061 0.000 1.087 195 A CA 0.357 52.349 52.037 -0.074 0.000 0.777 195 A CB -0.061 18.872 19.000 -0.111 0.000 1.035 195 A HN 0.443 nan 8.150 nan 0.000 0.510 196 S N -0.485 115.192 115.700 -0.038 0.000 2.652 196 S HA 0.290 4.767 4.470 0.012 0.000 0.270 196 S C 0.813 175.403 174.600 -0.016 0.000 1.243 196 S CA -0.167 58.020 58.200 -0.022 0.000 0.999 196 S CB 1.100 64.293 63.200 -0.011 0.000 0.973 196 S HN 0.671 nan 8.310 nan 0.000 0.544 197 E N 0.846 121.044 120.200 -0.003 0.000 2.130 197 E HA -0.218 4.139 4.350 0.012 0.000 0.196 197 E C 1.841 178.456 176.600 0.026 0.000 0.998 197 E CA 1.686 58.094 56.400 0.014 0.000 0.806 197 E CB -0.292 29.418 29.700 0.016 0.000 0.738 197 E HN 0.932 nan 8.360 nan 0.000 0.459 198 E N 0.638 120.849 120.200 0.019 0.000 2.047 198 E HA -0.189 4.168 4.350 0.012 0.000 0.191 198 E C 1.795 178.415 176.600 0.033 0.000 0.987 198 E CA 1.115 57.530 56.400 0.026 0.000 0.799 198 E CB 0.046 29.756 29.700 0.018 0.000 0.752 198 E HN 0.269 nan 8.360 nan 0.000 0.449 199 E N 0.278 120.490 120.200 0.020 0.000 2.077 199 E HA -0.198 4.159 4.350 0.012 0.000 0.193 199 E C 2.328 178.954 176.600 0.043 0.000 0.989 199 E CA 1.044 57.457 56.400 0.022 0.000 0.800 199 E CB -0.068 29.630 29.700 -0.003 0.000 0.746 199 E HN 0.225 nan 8.360 nan 0.000 0.452 200 R N 0.902 121.421 120.500 0.032 0.000 2.080 200 R HA -0.110 4.238 4.340 0.012 0.000 0.236 200 R C 2.330 178.771 176.300 0.235 0.000 1.137 200 R CA 1.129 57.292 56.100 0.106 0.000 0.943 200 R CB -0.148 30.199 30.300 0.078 0.000 0.846 200 R HN 0.001 nan 8.270 nan 0.000 0.431 201 K N -0.093 120.391 120.400 0.140 0.000 2.103 201 K HA -0.096 4.231 4.320 0.012 0.000 0.207 201 K C 2.151 178.816 176.600 0.107 0.000 1.048 201 K CA 1.519 57.873 56.287 0.113 0.000 0.930 201 K CB -0.481 32.060 32.500 0.069 0.000 0.716 201 K HN 0.366 nan 8.250 nan 0.000 0.444 202 G N 1.050 109.908 108.800 0.097 0.000 2.408 202 G HA2 -0.224 3.743 3.960 0.012 0.000 0.217 202 G HA3 -0.224 3.743 3.960 0.012 0.000 0.217 202 G C 1.594 176.564 174.900 0.117 0.000 1.150 202 G CA 0.508 45.661 45.100 0.087 0.000 0.776 202 G HN 0.170 nan 8.290 nan 0.000 0.542 203 M N 0.016 119.717 119.600 0.168 0.000 2.175 203 M HA -0.018 4.470 4.480 0.012 0.000 0.264 203 M C 2.648 179.066 176.300 0.196 0.000 1.063 203 M CA 0.718 56.146 55.300 0.212 0.000 1.119 203 M CB -0.140 32.661 32.600 0.335 0.000 1.377 203 M HN 0.113 nan 8.290 nan 0.000 0.415 204 V N 0.342 120.359 119.914 0.171 0.000 2.307 204 V HA -0.230 3.898 4.120 0.012 0.000 0.245 204 V C 2.606 178.766 176.094 0.109 0.000 1.045 204 V CA 2.043 64.386 62.300 0.072 0.000 1.024 204 V CB -1.146 30.683 31.823 0.011 0.000 0.651 204 V HN 0.506 nan 8.190 nan 0.000 0.449 205 A N -0.082 122.790 122.820 0.086 0.000 1.972 205 A HA -0.090 4.237 4.320 0.012 0.000 0.219 205 A C 2.389 180.017 177.584 0.073 0.000 1.169 205 A CA 1.959 54.031 52.037 0.059 0.000 0.635 205 A CB -0.688 18.339 19.000 0.045 0.000 0.810 205 A HN 0.572 nan 8.150 nan 0.000 0.446 206 A N -1.271 121.614 122.820 0.108 0.000 1.933 206 A HA -0.166 4.161 4.320 0.012 0.000 0.218 206 A C 2.101 179.793 177.584 0.180 0.000 1.175 206 A CA 1.244 53.351 52.037 0.116 0.000 0.628 206 A CB -0.843 18.227 19.000 0.117 0.000 0.814 206 A HN 0.882 nan 8.150 nan 0.000 0.444 207 W N 0.265 121.539 121.300 -0.042 0.000 2.407 207 W HA -0.140 4.528 4.660 0.013 0.000 0.305 207 W C 2.437 178.912 176.519 -0.074 0.000 1.196 207 W CA 1.374 58.677 57.345 -0.070 0.000 1.311 207 W CB -0.171 29.229 29.460 -0.101 0.000 1.135 207 W HN 0.389 nan 8.180 nan 0.000 0.514 208 S N 0.561 116.217 115.700 -0.073 0.000 2.370 208 S HA -0.330 4.147 4.470 0.012 0.000 0.226 208 S C 1.801 176.292 174.600 -0.183 0.000 1.033 208 S CA 2.119 60.182 58.200 -0.228 0.000 1.011 208 S CB -0.540 62.596 63.200 -0.107 0.000 0.852 208 S HN 0.404 nan 8.310 nan 0.000 0.457 209 Q N 1.501 121.256 119.800 -0.076 0.000 2.061 209 Q HA -0.072 4.275 4.340 0.012 0.000 0.204 209 Q C 2.219 178.172 176.000 -0.080 0.000 0.984 209 Q CA 1.985 57.755 55.803 -0.055 0.000 0.846 209 Q CB -0.491 28.243 28.738 -0.006 0.000 0.902 209 Q HN 0.602 nan 8.270 nan 0.000 0.421 210 R N -0.530 119.930 120.500 -0.066 0.000 2.096 210 R HA -0.103 4.245 4.340 0.012 0.000 0.235 210 R C 2.162 178.336 176.300 -0.210 0.000 1.127 210 R CA 1.387 57.441 56.100 -0.076 0.000 0.968 210 R CB -0.340 29.984 30.300 0.040 0.000 0.861 210 R HN 0.381 nan 8.270 nan 0.000 0.440 211 L N 0.695 121.690 121.223 -0.381 0.000 2.191 211 L HA -0.180 4.167 4.340 0.012 0.000 0.212 211 L C 2.470 179.171 176.870 -0.281 0.000 1.103 211 L CA 1.220 55.775 54.840 -0.475 0.000 0.769 211 L CB -0.334 41.318 42.059 -0.678 0.000 0.908 211 L HN 0.354 nan 8.230 nan 0.000 0.438 212 Q N -0.561 119.128 119.800 -0.184 0.000 2.181 212 Q HA -0.181 4.166 4.340 0.012 0.000 0.205 212 Q C 1.415 177.385 176.000 -0.051 0.000 0.980 212 Q CA 1.934 57.682 55.803 -0.091 0.000 0.862 212 Q CB -0.105 28.594 28.738 -0.064 0.000 0.905 212 Q HN 0.584 nan 8.270 nan 0.000 0.429 213 T N -2.948 111.556 114.554 -0.083 0.000 3.296 213 T HA 0.199 4.557 4.350 0.012 0.000 0.285 213 T C 1.071 175.706 174.700 -0.109 0.000 1.014 213 T CA -0.374 61.699 62.100 -0.045 0.000 0.920 213 T CB 0.088 68.943 68.868 -0.023 0.000 1.143 213 T HN 0.026 nan 8.240 nan 0.000 0.522 214 I N 0.652 121.059 120.570 -0.270 0.000 2.335 214 I HA 0.063 4.241 4.170 0.012 0.000 0.251 214 I C 1.381 177.239 176.117 -0.431 0.000 1.129 214 I CA 1.067 62.107 61.300 -0.433 0.000 1.402 214 I CB -0.262 37.316 38.000 -0.703 0.000 1.069 214 I HN 0.466 nan 8.210 nan 0.000 0.424 215 W N 0.469 121.749 121.300 -0.034 0.000 2.699 215 W HA -0.030 4.638 4.660 0.012 0.000 0.249 215 W C 2.038 178.550 176.519 -0.012 0.000 1.280 215 W CA 0.240 57.573 57.345 -0.020 0.000 1.345 215 W CB -0.285 29.161 29.460 -0.023 0.000 1.128 215 W HN -0.015 nan 8.180 nan 0.000 0.642 216 K N 0.203 120.675 120.400 0.120 0.000 2.367 216 K HA 0.059 4.386 4.320 0.012 0.000 0.194 216 K C 0.351 176.973 176.600 0.037 0.000 1.027 216 K CA 0.169 56.504 56.287 0.080 0.000 1.075 216 K CB 0.176 32.712 32.500 0.059 0.000 0.845 216 K HN 0.122 nan 8.250 nan 0.000 0.529 217 E N 1.582 121.783 120.200 0.002 0.000 2.390 217 E HA 0.033 4.390 4.350 0.012 0.000 0.261 217 E C -0.209 176.392 176.600 0.003 0.000 1.076 217 E CA 0.056 56.449 56.400 -0.011 0.000 0.905 217 E CB 0.717 30.389 29.700 -0.047 0.000 0.984 217 E HN 0.019 nan 8.360 nan 0.000 0.427 218 E N 2.464 122.664 120.200 0.000 0.000 2.222 218 E HA 0.298 4.655 4.350 0.012 0.000 0.272 218 E C -2.064 174.521 176.600 -0.025 0.000 0.982 218 E CA -1.998 54.401 56.400 -0.001 0.000 0.842 218 E CB 0.850 30.552 29.700 0.004 0.000 1.144 218 E HN 0.339 nan 8.360 nan 0.000 0.397 219 P HA 0.239 nan 4.420 nan 0.000 0.274 219 P C 0.241 177.462 177.300 -0.131 0.000 1.256 219 P CA -0.386 62.665 63.100 -0.080 0.000 0.795 219 P CB 0.588 32.247 31.700 -0.068 0.000 1.038 220 I N -2.112 118.309 120.570 -0.248 0.000 2.886 220 I HA 0.417 4.595 4.170 0.012 0.000 0.299 220 I C -2.180 173.724 176.117 -0.356 0.000 1.044 220 I CA -2.692 58.367 61.300 -0.401 0.000 1.310 220 I CB 0.379 37.818 38.000 -0.936 0.000 1.441 220 I HN 0.099 nan 8.210 nan 0.000 0.578 221 P HA 0.122 nan 4.420 nan 0.000 0.280 221 P C -0.563 176.656 177.300 -0.134 0.000 1.386 221 P CA -0.286 62.750 63.100 -0.107 0.000 0.899 221 P CB 0.628 32.362 31.700 0.057 0.000 1.098 222 C N 5.465 124.693 119.300 -0.119 0.000 2.485 222 C HA 0.288 4.755 4.460 0.012 0.000 0.408 222 C C 0.928 176.167 174.990 0.414 0.000 1.034 222 C CA 0.355 59.425 59.018 0.088 0.000 1.267 222 C CB -2.330 25.413 27.740 0.006 0.000 1.703 222 C HN 0.700 nan 8.230 nan 0.000 0.530 223 T N 0.474 115.319 114.554 0.486 0.000 2.864 223 T HA 0.638 4.995 4.350 0.012 0.000 0.289 223 T C 0.977 176.052 174.700 0.625 0.000 1.082 223 T CA -0.045 62.352 62.100 0.495 0.000 1.009 223 T CB 1.506 70.596 68.868 0.370 0.000 1.234 223 T HN 0.404 nan 8.240 nan 0.000 0.526 224 A N 0.076 123.157 122.820 0.435 0.000 1.902 224 A HA -0.133 4.195 4.320 0.012 0.000 0.217 224 A C 2.189 179.932 177.584 0.264 0.000 1.181 224 A CA 1.973 54.148 52.037 0.231 0.000 0.623 224 A CB -1.554 17.538 19.000 0.154 0.000 0.818 224 A HN 1.061 nan 8.150 nan 0.000 0.443 225 H N -2.553 116.649 119.070 0.220 0.000 2.321 225 H HA -0.225 4.339 4.556 0.012 0.000 0.300 225 H C 2.060 177.476 175.328 0.145 0.000 1.087 225 H CA 2.144 58.293 56.048 0.167 0.000 1.319 225 H CB -0.360 29.487 29.762 0.142 0.000 1.379 225 H HN 0.696 nan 8.280 nan 0.000 0.501 226 W N 1.524 122.790 121.300 -0.057 0.000 2.338 226 W HA -0.211 4.455 4.660 0.011 0.000 0.304 226 W C 2.290 178.611 176.519 -0.330 0.000 1.212 226 W CA 2.290 59.517 57.345 -0.197 0.000 1.264 226 W CB -0.429 28.967 29.460 -0.107 0.000 1.142 226 W HN 0.360 nan 8.180 nan 0.000 0.512 227 H N -2.363 116.667 119.070 -0.068 0.000 2.403 227 H HA 0.001 4.565 4.556 0.014 0.000 0.298 227 H C 1.359 176.260 175.328 -0.713 0.000 1.059 227 H CA 2.280 58.028 56.048 -0.502 0.000 1.363 227 H CB -0.434 28.859 29.762 -0.781 0.000 1.410 227 H HN 0.128 nan 8.280 nan 0.000 0.528 228 F N -1.286 118.707 119.950 0.071 0.000 2.752 228 F HA 0.385 4.919 4.527 0.012 0.000 0.310 228 F C 1.507 177.292 175.800 -0.025 0.000 1.097 228 F CA 0.553 58.589 58.000 0.061 0.000 1.238 228 F CB 0.397 39.340 39.000 -0.095 0.000 1.061 228 F HN 0.288 nan 8.300 nan 0.000 0.591 229 G N 0.446 109.211 108.800 -0.058 0.000 2.627 229 G HA2 0.021 3.988 3.960 0.012 0.000 0.214 229 G HA3 0.021 3.988 3.960 0.012 0.000 0.214 229 G C -0.397 174.580 174.900 0.129 0.000 1.331 229 G CA -0.387 44.631 45.100 -0.137 0.000 0.891 229 G HN 0.498 nan 8.290 nan 0.000 0.539 230 Q N 0.000 119.903 119.800 0.172 0.000 2.315 230 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 230 Q CA 0.000 55.914 55.803 0.185 0.000 1.022 230 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481