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 1ylp_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCSTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKHADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTVGDK TGSGXGYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.018 176.000 0.029 0.000 1.003 25 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 25 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 26 T N 1.307 115.884 114.554 0.038 0.000 2.898 26 T HA 0.497 4.847 4.350 -0.000 0.000 0.301 26 T C 0.522 175.247 174.700 0.041 0.000 1.049 26 T CA 0.023 62.154 62.100 0.052 0.000 1.095 26 T CB 1.324 70.235 68.868 0.072 0.000 0.976 26 T HN 0.447 nan 8.240 nan 0.000 0.539 27 S N 1.072 116.798 115.700 0.044 0.000 2.693 27 S HA 0.606 5.076 4.470 -0.000 0.000 0.276 27 S C 1.781 176.395 174.600 0.023 0.000 1.192 27 S CA -0.570 57.648 58.200 0.029 0.000 0.994 27 S CB 0.788 64.004 63.200 0.027 0.000 1.012 27 S HN 1.053 nan 8.310 nan 0.000 0.550 28 A N 0.777 123.605 122.820 0.013 0.000 1.978 28 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 28 A C 2.093 179.674 177.584 -0.006 0.000 1.170 28 A CA 1.812 53.851 52.037 0.004 0.000 0.636 28 A CB -1.387 17.614 19.000 0.001 0.000 0.810 28 A HN 0.791 nan 8.150 nan 0.000 0.448 29 V N -0.297 119.616 119.914 -0.002 0.000 2.295 29 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 29 V C 2.627 178.704 176.094 -0.028 0.000 1.049 29 V CA 2.313 64.605 62.300 -0.014 0.000 1.024 29 V CB -0.925 30.898 31.823 -0.001 0.000 0.648 29 V HN 0.661 nan 8.190 nan 0.000 0.447 30 Q N -0.582 119.226 119.800 0.012 0.000 2.124 30 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 30 Q C 2.363 178.349 176.000 -0.022 0.000 0.977 30 Q CA 1.617 57.444 55.803 0.041 0.000 0.850 30 Q CB -0.195 28.635 28.738 0.154 0.000 0.901 30 Q HN 0.687 nan 8.270 nan 0.000 0.429 31 Q N 0.579 120.378 119.800 -0.001 0.000 2.084 31 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 31 Q C 1.905 177.869 176.000 -0.060 0.000 0.978 31 Q CA 1.173 56.970 55.803 -0.010 0.000 0.844 31 Q CB 0.031 28.772 28.738 0.005 0.000 0.898 31 Q HN 0.238 nan 8.270 nan 0.000 0.426 32 K N 0.369 120.725 120.400 -0.073 0.000 2.097 32 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 32 K C 2.062 178.569 176.600 -0.155 0.000 1.050 32 K CA 0.922 57.155 56.287 -0.090 0.000 0.938 32 K CB -0.076 32.382 32.500 -0.071 0.000 0.718 32 K HN 0.192 nan 8.250 nan 0.000 0.442 33 L N 0.391 121.466 121.223 -0.246 0.000 2.093 33 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 33 L C 2.573 179.116 176.870 -0.545 0.000 1.085 33 L CA 1.002 55.586 54.840 -0.427 0.000 0.755 33 L CB -0.558 41.139 42.059 -0.604 0.000 0.904 33 L HN 0.183 nan 8.230 nan 0.000 0.435 34 A N 0.070 122.595 122.820 -0.492 0.000 1.933 34 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 34 A C 2.521 180.068 177.584 -0.061 0.000 1.175 34 A CA 1.660 53.579 52.037 -0.196 0.000 0.628 34 A CB -0.588 18.446 19.000 0.057 0.000 0.814 34 A HN 0.394 nan 8.150 nan 0.000 0.444 35 A N -0.490 122.287 122.820 -0.071 0.000 1.930 35 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 35 A C 2.099 179.660 177.584 -0.037 0.000 1.175 35 A CA 1.581 53.598 52.037 -0.033 0.000 0.627 35 A CB -0.586 18.395 19.000 -0.033 0.000 0.815 35 A HN 0.692 nan 8.150 nan 0.000 0.443 36 L N 0.365 121.542 121.223 -0.076 0.000 2.012 36 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 36 L C 2.265 179.116 176.870 -0.032 0.000 1.073 36 L CA 2.815 57.610 54.840 -0.076 0.000 0.748 36 L CB -0.727 41.260 42.059 -0.121 0.000 0.891 36 L HN 0.618 nan 8.230 nan 0.000 0.431 37 E N -0.337 119.860 120.200 -0.006 0.000 2.058 37 E HA -0.338 4.012 4.350 -0.000 0.000 0.194 37 E C 2.303 178.990 176.600 0.146 0.000 0.997 37 E CA 1.741 58.221 56.400 0.132 0.000 0.801 37 E CB -0.212 29.605 29.700 0.194 0.000 0.746 37 E HN 0.563 nan 8.360 nan 0.000 0.450 38 K N 0.418 120.875 120.400 0.094 0.000 2.063 38 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 38 K C 2.294 178.937 176.600 0.071 0.000 1.048 38 K CA 1.914 58.252 56.287 0.084 0.000 0.928 38 K CB -0.226 32.311 32.500 0.060 0.000 0.713 38 K HN 0.189 nan 8.250 nan 0.000 0.442 39 S N -0.030 115.697 115.700 0.046 0.000 2.402 39 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 39 S C 2.028 176.660 174.600 0.053 0.000 1.021 39 S CA 1.345 59.565 58.200 0.034 0.000 0.974 39 S CB -0.409 62.794 63.200 0.006 0.000 0.800 39 S HN 0.468 nan 8.310 nan 0.000 0.484 40 S N 0.835 116.584 115.700 0.081 0.000 2.461 40 S HA 0.318 4.788 4.470 -0.000 0.000 0.228 40 S C 1.818 176.554 174.600 0.226 0.000 1.005 40 S CA 0.834 59.115 58.200 0.136 0.000 0.942 40 S CB -1.013 62.269 63.200 0.136 0.000 0.776 40 S HN 1.595 nan 8.310 nan 0.000 0.514 41 G N 0.118 109.029 108.800 0.185 0.000 2.162 41 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.260 41 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.260 41 G C 0.436 175.426 174.900 0.151 0.000 0.976 41 G CA 0.250 45.440 45.100 0.148 0.000 0.655 41 G HN 1.155 nan 8.290 nan 0.000 0.533 42 G N -1.162 107.779 108.800 0.236 0.000 3.212 42 G HA2 0.718 4.678 3.960 -0.000 0.000 0.188 42 G HA3 0.718 4.678 3.960 -0.000 0.000 0.188 42 G C -0.421 174.532 174.900 0.088 0.000 1.254 42 G CA -0.281 44.826 45.100 0.012 0.000 0.957 42 G HN 0.585 nan 8.290 nan 0.000 0.596 43 R N -0.536 119.936 120.500 -0.046 0.000 2.476 43 R HA 0.560 4.900 4.340 -0.000 0.000 0.305 43 R C -1.809 174.760 176.300 0.448 0.000 0.965 43 R CA -0.601 55.610 56.100 0.186 0.000 0.867 43 R CB 1.402 31.738 30.300 0.060 0.000 1.176 43 R HN 0.359 nan 8.270 nan 0.000 0.447 44 L N 3.294 124.875 121.223 0.597 0.000 2.329 44 L HA 0.758 5.098 4.340 -0.000 0.000 0.279 44 L C -0.738 176.423 176.870 0.486 0.000 1.014 44 L CA -0.087 55.098 54.840 0.575 0.000 0.814 44 L CB 2.089 44.422 42.059 0.455 0.000 1.257 44 L HN 0.719 nan 8.230 nan 0.000 0.424 45 G N 4.286 113.085 108.800 -0.001 0.000 2.609 45 G HA2 0.643 4.603 3.960 -0.000 0.000 0.308 45 G HA3 0.643 4.603 3.960 -0.000 0.000 0.308 45 G C -1.877 172.928 174.900 -0.159 0.000 1.369 45 G CA -0.427 44.558 45.100 -0.192 0.000 0.958 45 G HN 0.538 nan 8.290 nan 0.000 0.499 46 V N 0.598 120.515 119.914 0.005 0.000 2.789 46 V HA 0.884 5.003 4.120 -0.000 0.000 0.311 46 V C -0.098 175.976 176.094 -0.033 0.000 1.073 46 V CA -0.788 61.492 62.300 -0.033 0.000 0.921 46 V CB 1.795 33.640 31.823 0.036 0.000 1.009 46 V HN 1.290 nan 8.190 nan 0.000 0.426 47 A N 4.094 126.862 122.820 -0.086 0.000 2.402 47 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 47 A C -1.560 175.985 177.584 -0.065 0.000 1.051 47 A CA -0.428 51.573 52.037 -0.060 0.000 0.716 47 A CB 1.504 20.459 19.000 -0.074 0.000 1.223 47 A HN 1.010 nan 8.150 nan 0.000 0.425 48 L N 3.459 124.659 121.223 -0.039 0.000 2.313 48 L HA 0.816 5.156 4.340 -0.000 0.000 0.283 48 L C -1.201 175.643 176.870 -0.043 0.000 1.013 48 L CA -0.295 54.520 54.840 -0.041 0.000 0.816 48 L CB 1.010 43.055 42.059 -0.022 0.000 1.236 48 L HN 0.572 nan 8.230 nan 0.000 0.419 49 I N 4.304 124.838 120.570 -0.060 0.000 2.389 49 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 49 I C -0.887 175.183 176.117 -0.078 0.000 0.999 49 I CA -0.576 60.686 61.300 -0.062 0.000 1.129 49 I CB 1.686 39.646 38.000 -0.066 0.000 1.288 49 I HN 0.547 nan 8.210 nan 0.000 0.444 50 D N 4.573 124.933 120.400 -0.066 0.000 2.396 50 D HA 0.100 4.740 4.640 -0.000 0.000 0.225 50 D C 1.188 177.441 176.300 -0.077 0.000 1.121 50 D CA -0.318 53.636 54.000 -0.078 0.000 0.853 50 D CB 1.391 42.157 40.800 -0.057 0.000 1.043 50 D HN 0.669 nan 8.370 nan 0.000 0.500 51 T N 0.930 115.424 114.554 -0.100 0.000 3.118 51 T HA 0.079 4.428 4.350 -0.000 0.000 0.260 51 T C 1.752 176.414 174.700 -0.064 0.000 1.139 51 T CA 0.569 62.619 62.100 -0.082 0.000 1.085 51 T CB 0.066 68.875 68.868 -0.099 0.000 0.934 51 T HN 0.270 nan 8.240 nan 0.000 0.518 52 A N 3.022 125.802 122.820 -0.066 0.000 1.908 52 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 52 A C 1.928 179.491 177.584 -0.035 0.000 1.181 52 A CA 1.775 53.782 52.037 -0.049 0.000 0.627 52 A CB -0.443 18.526 19.000 -0.051 0.000 0.818 52 A HN 0.756 nan 8.150 nan 0.000 0.445 53 D N -4.088 116.292 120.400 -0.034 0.000 2.539 53 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 53 D C -0.043 176.243 176.300 -0.023 0.000 1.256 53 D CA -0.034 53.952 54.000 -0.024 0.000 0.810 53 D CB -0.708 40.081 40.800 -0.019 0.000 1.090 53 D HN 0.167 nan 8.370 nan 0.000 0.519 54 N N 0.799 119.481 118.700 -0.030 0.000 2.725 54 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 54 N C -0.514 174.982 175.510 -0.024 0.000 1.103 54 N CA 1.458 54.490 53.050 -0.029 0.000 0.707 54 N CB -2.127 36.347 38.487 -0.022 0.000 1.043 54 N HN 0.665 nan 8.380 nan 0.000 0.553 55 T N -2.110 112.429 114.554 -0.024 0.000 2.910 55 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 55 T C 0.310 174.999 174.700 -0.020 0.000 1.015 55 T CA -0.465 61.624 62.100 -0.018 0.000 1.094 55 T CB 2.071 70.931 68.868 -0.013 0.000 0.968 55 T HN 0.102 nan 8.240 nan 0.000 0.521 56 Q N 1.200 120.992 119.800 -0.012 0.000 2.337 56 Q HA 0.669 5.009 4.340 -0.000 0.000 0.266 56 Q C -0.881 175.119 176.000 -0.000 0.000 1.023 56 Q CA -0.980 54.817 55.803 -0.011 0.000 0.829 56 Q CB 2.504 31.236 28.738 -0.010 0.000 1.306 56 Q HN 0.565 nan 8.270 nan 0.000 0.449 60 Y N 2.471 122.781 120.300 0.016 0.000 2.331 60 Y HA 0.486 5.036 4.550 -0.000 0.000 0.326 60 Y C 0.330 176.279 175.900 0.082 0.000 1.020 60 Y CA -0.673 57.452 58.100 0.042 0.000 1.136 60 Y CB 1.365 39.846 38.460 0.035 0.000 1.157 60 Y HN 0.594 nan 8.280 nan 0.000 0.444 61 R N 3.031 123.277 120.500 -0.424 0.000 3.405 61 R HA -0.227 4.112 4.340 -0.000 0.000 0.258 61 R C 1.109 177.452 176.300 0.072 0.000 1.030 61 R CA 0.768 56.780 56.100 -0.147 0.000 0.691 61 R CB -1.600 28.686 30.300 -0.024 0.000 1.093 61 R HN 0.999 nan 8.270 nan 0.000 0.448 62 G N 0.101 108.918 108.800 0.027 0.000 2.471 62 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 62 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 62 G C 0.759 175.706 174.900 0.078 0.000 1.125 62 G CA 0.734 45.866 45.100 0.053 0.000 0.775 62 G HN 0.354 nan 8.290 nan 0.000 0.548 63 D N 0.168 120.607 120.400 0.065 0.000 2.440 63 D HA 0.123 4.763 4.640 -0.000 0.000 0.216 63 D C 0.342 176.680 176.300 0.065 0.000 1.150 63 D CA -0.019 54.017 54.000 0.061 0.000 0.832 63 D CB 0.640 41.455 40.800 0.026 0.000 0.992 63 D HN 0.415 nan 8.370 nan 0.000 0.502 64 E N 0.964 121.227 120.200 0.105 0.000 2.313 64 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 64 E C 0.270 176.922 176.600 0.087 0.000 1.038 64 E CA -0.466 55.950 56.400 0.028 0.000 0.863 64 E CB 1.830 31.486 29.700 -0.074 0.000 1.060 64 E HN -0.137 nan 8.360 nan 0.000 0.402 65 R N 1.649 122.110 120.500 -0.065 0.000 2.390 65 R HA 0.366 4.705 4.340 -0.000 0.000 0.291 65 R C -0.777 175.397 176.300 -0.211 0.000 1.070 65 R CA -0.017 56.074 56.100 -0.015 0.000 1.014 65 R CB 0.482 30.746 30.300 -0.060 0.000 1.007 65 R HN 0.329 nan 8.270 nan 0.000 0.466 66 F N 2.405 122.358 119.950 0.005 0.000 2.576 66 F HA 0.372 4.898 4.527 -0.000 0.000 0.313 66 F C -1.983 173.711 175.800 -0.178 0.000 1.078 66 F CA -2.901 55.062 58.000 -0.061 0.000 0.921 66 F CB 1.820 40.832 39.000 0.020 0.000 1.232 66 F HN 0.339 nan 8.300 nan 0.000 0.459 67 P HA 0.206 nan 4.420 nan 0.000 0.271 67 P C 0.251 177.401 177.300 -0.249 0.000 1.226 67 P CA 0.002 63.028 63.100 -0.124 0.000 0.765 67 P CB 0.710 32.351 31.700 -0.099 0.000 0.835 68 M N 1.177 120.636 119.600 -0.235 0.000 2.288 68 M HA -0.084 4.396 4.480 -0.000 0.000 0.266 68 M C 1.099 177.306 176.300 -0.155 0.000 1.072 68 M CA 0.887 56.026 55.300 -0.269 0.000 1.132 68 M CB -0.657 31.885 32.600 -0.096 0.000 1.386 68 M HN 0.411 nan 8.290 nan 0.000 0.432 69 C N -0.728 118.518 119.300 -0.089 0.000 0.168 69 C HA -0.290 4.170 4.460 -0.000 0.000 0.017 69 C C 2.157 177.157 174.990 0.016 0.000 0.171 69 C CA 0.824 59.826 59.018 -0.027 0.000 0.499 69 C CB -1.806 25.921 27.740 -0.022 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.933 116.656 115.700 0.039 0.000 2.555 70 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 70 S C 1.677 176.336 174.600 0.098 0.000 0.978 70 S CA 1.431 59.673 58.200 0.070 0.000 0.934 70 S CB -0.443 62.800 63.200 0.072 0.000 0.766 70 S HN 0.956 nan 8.310 nan 0.000 0.533 71 T N 0.455 115.076 114.554 0.111 0.000 2.929 71 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 71 T C 1.867 176.692 174.700 0.208 0.000 1.085 71 T CA 1.320 63.524 62.100 0.175 0.000 1.125 71 T CB -0.587 68.441 68.868 0.267 0.000 0.874 71 T HN 0.462 nan 8.240 nan 0.000 0.494 72 S N 1.514 117.336 115.700 0.204 0.000 2.474 72 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 72 S C 1.845 176.587 174.600 0.237 0.000 0.997 72 S CA 0.461 58.846 58.200 0.307 0.000 0.949 72 S CB -0.499 62.848 63.200 0.246 0.000 0.766 72 S HN 0.623 nan 8.310 nan 0.000 0.517 73 K N 0.873 121.364 120.400 0.153 0.000 2.209 73 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 73 K C 1.877 178.533 176.600 0.092 0.000 1.048 73 K CA 1.144 57.492 56.287 0.102 0.000 0.940 73 K CB -0.440 32.102 32.500 0.071 0.000 0.729 73 K HN 0.291 nan 8.250 nan 0.000 0.451 74 V N 1.210 121.196 119.914 0.120 0.000 2.343 74 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 74 V C 2.254 178.403 176.094 0.092 0.000 1.051 74 V CA 1.648 64.017 62.300 0.115 0.000 1.036 74 V CB -0.316 31.585 31.823 0.130 0.000 0.654 74 V HN 0.328 nan 8.190 nan 0.000 0.451 75 M N 0.524 120.174 119.600 0.082 0.000 2.175 75 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 75 M C 2.045 178.342 176.300 -0.005 0.000 1.063 75 M CA 2.019 57.320 55.300 0.003 0.000 1.119 75 M CB -0.589 31.815 32.600 -0.327 0.000 1.377 75 M HN 0.259 nan 8.290 nan 0.000 0.415 76 A N -0.306 122.533 122.820 0.032 0.000 1.902 76 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 76 A C 2.341 179.882 177.584 -0.070 0.000 1.181 76 A CA 1.917 53.948 52.037 -0.009 0.000 0.623 76 A CB -1.398 17.623 19.000 0.036 0.000 0.818 76 A HN 0.600 nan 8.150 nan 0.000 0.443 77 A N -0.148 122.654 122.820 -0.031 0.000 1.902 77 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 77 A C 2.494 180.075 177.584 -0.005 0.000 1.181 77 A CA 2.042 54.070 52.037 -0.014 0.000 0.623 77 A CB -0.997 18.008 19.000 0.009 0.000 0.818 77 A HN 1.061 nan 8.150 nan 0.000 0.443 78 A N -0.144 122.650 122.820 -0.042 0.000 1.933 78 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 78 A C 2.473 179.692 177.584 -0.609 0.000 1.175 78 A CA 2.017 53.978 52.037 -0.128 0.000 0.628 78 A CB -0.930 18.107 19.000 0.062 0.000 0.814 78 A HN 1.038 nan 8.150 nan 0.000 0.444 79 A N -0.565 121.701 122.820 -0.924 0.000 1.902 79 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 79 A C 2.208 179.463 177.584 -0.549 0.000 1.181 79 A CA 1.777 53.031 52.037 -1.305 0.000 0.623 79 A CB -0.843 17.713 19.000 -0.740 0.000 0.818 79 A HN 0.390 nan 8.150 nan 0.000 0.443 80 V N 0.060 119.804 119.914 -0.283 0.000 2.358 80 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 80 V C 2.534 178.582 176.094 -0.077 0.000 1.047 80 V CA 1.756 63.981 62.300 -0.125 0.000 1.035 80 V CB -0.776 31.014 31.823 -0.056 0.000 0.658 80 V HN 0.560 nan 8.190 nan 0.000 0.452 81 L N 0.030 121.220 121.223 -0.055 0.000 2.042 81 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 81 L C 2.636 179.481 176.870 -0.041 0.000 1.076 81 L CA 1.870 56.706 54.840 -0.008 0.000 0.749 81 L CB -0.584 41.490 42.059 0.024 0.000 0.893 81 L HN 0.308 nan 8.230 nan 0.000 0.432 82 K N 0.428 120.760 120.400 -0.113 0.000 2.032 82 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 82 K C 2.060 178.654 176.600 -0.009 0.000 1.048 82 K CA 1.632 57.903 56.287 -0.025 0.000 0.927 82 K CB -0.247 32.268 32.500 0.025 0.000 0.712 82 K HN 0.292 nan 8.250 nan 0.000 0.441 83 Q N -0.119 119.654 119.800 -0.046 0.000 2.135 83 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 83 Q C 1.944 177.944 176.000 -0.001 0.000 0.981 83 Q CA 1.833 57.628 55.803 -0.014 0.000 0.856 83 Q CB -0.224 28.499 28.738 -0.026 0.000 0.902 83 Q HN 0.560 nan 8.270 nan 0.000 0.425 84 S N 0.110 115.808 115.700 -0.003 0.000 2.515 84 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 84 S C 1.394 175.999 174.600 0.008 0.000 0.987 84 S CA 0.611 58.815 58.200 0.007 0.000 0.936 84 S CB -0.034 63.175 63.200 0.014 0.000 0.766 84 S HN 0.320 nan 8.310 nan 0.000 0.528 85 E N 0.758 120.966 120.200 0.012 0.000 2.204 85 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 85 E C 1.639 178.248 176.600 0.016 0.000 0.990 85 E CA 1.398 57.808 56.400 0.017 0.000 0.821 85 E CB -0.103 29.615 29.700 0.029 0.000 0.750 85 E HN 0.656 nan 8.360 nan 0.000 0.477 86 T N -1.020 113.544 114.554 0.016 0.000 3.145 86 T HA 0.119 4.469 4.350 -0.000 0.000 0.281 86 T C -0.366 174.340 174.700 0.011 0.000 1.003 86 T CA -0.270 61.838 62.100 0.015 0.000 0.901 86 T CB 0.288 69.167 68.868 0.018 0.000 1.112 86 T HN -0.088 nan 8.240 nan 0.000 0.535 87 Q N 0.924 120.729 119.800 0.010 0.000 3.090 87 Q HA 0.400 4.740 4.340 -0.000 0.000 0.241 87 Q C 0.432 176.436 176.000 0.008 0.000 0.958 87 Q CA -0.426 55.382 55.803 0.008 0.000 0.715 87 Q CB 1.622 30.364 28.738 0.008 0.000 1.298 87 Q HN 0.023 nan 8.270 nan 0.000 0.468 88 K N 0.345 120.749 120.400 0.007 0.000 2.218 88 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 88 K C 1.368 177.972 176.600 0.007 0.000 1.046 88 K CA 1.304 57.594 56.287 0.005 0.000 0.933 88 K CB 0.277 32.778 32.500 0.003 0.000 0.728 88 K HN 0.344 nan 8.250 nan 0.000 0.454 89 Q N -0.229 119.575 119.800 0.008 0.000 2.280 89 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 89 Q C 1.444 177.452 176.000 0.012 0.000 0.890 89 Q CA 0.013 55.822 55.803 0.009 0.000 0.947 89 Q CB 0.357 29.099 28.738 0.007 0.000 1.081 89 Q HN 0.193 nan 8.270 nan 0.000 0.502 90 L N 0.373 121.604 121.223 0.013 0.000 2.042 90 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 90 L C 1.787 178.671 176.870 0.023 0.000 1.076 90 L CA 1.700 56.548 54.840 0.014 0.000 0.749 90 L CB -0.457 41.608 42.059 0.012 0.000 0.893 90 L HN 0.215 nan 8.230 nan 0.000 0.432 91 L N -0.404 120.842 121.223 0.039 0.000 2.353 91 L HA -0.144 4.195 4.340 -0.000 0.000 0.220 91 L C 1.298 178.197 176.870 0.049 0.000 1.133 91 L CA 0.646 55.526 54.840 0.067 0.000 0.798 91 L CB -0.630 41.491 42.059 0.105 0.000 0.922 91 L HN 0.399 nan 8.230 nan 0.000 0.445 92 N N -0.274 118.444 118.700 0.030 0.000 2.270 92 N HA -0.020 4.720 4.740 -0.000 0.000 0.198 92 N C 0.478 175.991 175.510 0.005 0.000 1.117 92 N CA 0.131 53.192 53.050 0.018 0.000 0.845 92 N CB 0.256 38.753 38.487 0.016 0.000 0.980 92 N HN 0.386 nan 8.380 nan 0.000 0.486 93 Q N 2.319 122.121 119.800 0.003 0.000 2.281 93 Q HA 0.148 4.488 4.340 -0.000 0.000 0.267 93 Q C -2.486 173.505 176.000 -0.015 0.000 1.053 93 Q CA -1.478 54.322 55.803 -0.005 0.000 0.905 93 Q CB 0.749 29.485 28.738 -0.003 0.000 1.195 93 Q HN -0.002 nan 8.270 nan 0.000 0.398 94 P HA 0.053 nan 4.420 nan 0.000 0.276 94 P C -1.278 176.004 177.300 -0.029 0.000 1.230 94 P CA -0.176 62.906 63.100 -0.030 0.000 0.776 94 P CB 0.982 32.667 31.700 -0.024 0.000 0.888 95 V N 3.348 123.237 119.914 -0.041 0.000 2.448 95 V HA 0.215 4.335 4.120 -0.000 0.000 0.295 95 V C 0.437 176.508 176.094 -0.038 0.000 1.025 95 V CA -0.711 61.567 62.300 -0.036 0.000 0.859 95 V CB 1.363 33.162 31.823 -0.041 0.000 0.988 95 V HN 0.495 nan 8.190 nan 0.000 0.431 96 E N 4.316 124.500 120.200 -0.026 0.000 2.384 96 E HA 0.253 4.603 4.350 -0.000 0.000 0.266 96 E C -0.906 175.678 176.600 -0.027 0.000 1.012 96 E CA -0.208 56.178 56.400 -0.023 0.000 0.901 96 E CB 0.889 30.580 29.700 -0.015 0.000 0.967 96 E HN 0.350 nan 8.360 nan 0.000 0.435 97 I N 3.662 124.215 120.570 -0.029 0.000 2.382 97 I HA 0.268 4.437 4.170 -0.000 0.000 0.286 97 I C 0.118 176.202 176.117 -0.055 0.000 1.002 97 I CA -0.755 60.524 61.300 -0.035 0.000 1.135 97 I CB 0.882 38.866 38.000 -0.026 0.000 1.288 97 I HN 0.279 nan 8.210 nan 0.000 0.448 98 K N 4.128 124.500 120.400 -0.047 0.000 2.238 98 K HA 0.391 4.710 4.320 -0.000 0.000 0.239 98 K C 0.839 177.407 176.600 -0.052 0.000 0.987 98 K CA -0.857 55.399 56.287 -0.053 0.000 0.857 98 K CB 1.187 33.689 32.500 0.003 0.000 1.154 98 K HN 0.433 nan 8.250 nan 0.000 0.439 99 H N 0.646 119.714 119.070 -0.004 0.000 2.353 99 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 99 H C 1.575 176.901 175.328 -0.004 0.000 1.103 99 H CA 2.418 58.463 56.048 -0.006 0.000 1.293 99 H CB 0.187 29.945 29.762 -0.006 0.000 1.372 99 H HN 0.744 nan 8.280 nan 0.000 0.501 100 A N 0.390 123.283 122.820 0.121 0.000 2.172 100 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 100 A C 1.395 179.003 177.584 0.041 0.000 1.154 100 A CA 1.438 53.516 52.037 0.068 0.000 0.701 100 A CB 0.004 19.034 19.000 0.050 0.000 0.789 100 A HN 0.346 nan 8.150 nan 0.000 0.465 101 D N -0.176 120.241 120.400 0.028 0.000 2.317 101 D HA 0.056 4.695 4.640 -0.000 0.000 0.211 101 D C 0.619 176.926 176.300 0.012 0.000 0.966 101 D CA 0.350 54.357 54.000 0.012 0.000 0.876 101 D CB -0.078 40.720 40.800 -0.003 0.000 0.927 101 D HN 0.389 nan 8.370 nan 0.000 0.519 102 L N 1.368 122.603 121.223 0.019 0.000 2.397 102 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 102 L C 1.109 177.993 176.870 0.024 0.000 1.148 102 L CA -0.438 54.411 54.840 0.014 0.000 0.825 102 L CB 1.204 43.274 42.059 0.018 0.000 1.117 102 L HN -0.151 nan 8.230 nan 0.000 0.456 103 V N 0.136 120.065 119.914 0.024 0.000 6.654 103 V HA 0.351 4.471 4.120 -0.000 0.000 0.271 103 V C 0.935 177.060 176.094 0.053 0.000 1.660 103 V CA -0.049 62.273 62.300 0.038 0.000 0.586 103 V CB 0.596 32.443 31.823 0.040 0.000 1.532 103 V HN 0.838 nan 8.190 nan 0.000 0.371 104 N N -0.955 117.792 118.700 0.078 0.000 2.373 104 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 104 N C -0.169 175.455 175.510 0.190 0.000 1.082 104 N CA 0.520 53.633 53.050 0.104 0.000 0.885 104 N CB 0.367 38.909 38.487 0.091 0.000 0.977 104 N HN 0.872 nan 8.380 nan 0.000 0.462 105 Y N 0.728 121.040 120.300 0.019 0.000 2.294 105 Y HA 0.328 4.878 4.550 -0.000 0.000 0.329 105 Y C -1.447 174.466 175.900 0.020 0.000 1.135 105 Y CA -0.890 57.223 58.100 0.023 0.000 1.213 105 Y CB 0.660 39.138 38.460 0.029 0.000 1.141 105 Y HN -0.062 nan 8.280 nan 0.000 0.446 106 N N 7.593 126.060 118.700 -0.389 0.000 2.642 106 N HA 0.150 4.890 4.740 -0.000 0.000 0.308 106 N C -2.542 172.752 175.510 -0.360 0.000 1.914 106 N CA -1.121 51.751 53.050 -0.297 0.000 0.893 106 N CB 1.038 39.449 38.487 -0.127 0.000 1.322 106 N HN 0.498 nan 8.380 nan 0.000 0.490 107 P HA -0.041 nan 4.420 nan 0.000 0.218 107 P C 1.210 178.332 177.300 -0.297 0.000 1.149 107 P CA 0.824 63.680 63.100 -0.407 0.000 0.817 107 P CB 0.659 32.107 31.700 -0.420 0.000 0.785 108 I N -0.573 119.828 120.570 -0.282 0.000 3.039 108 I HA 0.096 4.266 4.170 -0.000 0.000 0.270 108 I C 2.498 178.586 176.117 -0.047 0.000 1.150 108 I CA 0.638 61.816 61.300 -0.204 0.000 1.448 108 I CB -1.943 35.908 38.000 -0.248 0.000 1.197 108 I HN -0.130 nan 8.210 nan 0.000 0.450 109 A N 1.687 124.465 122.820 -0.071 0.000 2.019 109 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 109 A C 2.125 179.694 177.584 -0.026 0.000 1.164 109 A CA 1.663 53.693 52.037 -0.011 0.000 0.644 109 A CB -0.783 18.187 19.000 -0.050 0.000 0.805 109 A HN 0.651 nan 8.150 nan 0.000 0.449 110 E N -0.216 119.935 120.200 -0.083 0.000 2.265 110 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 110 E C 1.044 177.566 176.600 -0.129 0.000 0.996 110 E CA 1.056 57.400 56.400 -0.093 0.000 0.832 110 E CB -0.124 29.522 29.700 -0.090 0.000 0.756 110 E HN 0.335 nan 8.360 nan 0.000 0.491 111 K N 0.333 120.626 120.400 -0.179 0.000 2.487 111 K HA 0.014 4.334 4.320 -0.000 0.000 0.192 111 K C 0.626 176.886 176.600 -0.568 0.000 1.027 111 K CA 0.507 56.584 56.287 -0.349 0.000 1.054 111 K CB 0.155 32.406 32.500 -0.416 0.000 0.824 111 K HN 0.437 nan 8.250 nan 0.000 0.510 112 H N -0.315 118.692 119.070 -0.104 0.000 2.785 112 H HA 0.170 4.726 4.556 -0.000 0.000 0.268 112 H C -0.173 175.087 175.328 -0.113 0.000 1.153 112 H CA -0.365 55.625 56.048 -0.096 0.000 1.111 112 H CB 0.709 30.418 29.762 -0.088 0.000 1.633 112 H HN -0.213 nan 8.280 nan 0.000 0.576 113 V N 2.807 122.665 119.914 -0.093 0.000 2.673 113 V HA -0.109 4.011 4.120 -0.000 0.000 0.303 113 V C 0.951 176.941 176.094 -0.172 0.000 1.046 113 V CA 0.301 62.489 62.300 -0.187 0.000 1.126 113 V CB 0.311 31.923 31.823 -0.351 0.000 0.934 113 V HN 0.636 nan 8.190 nan 0.000 0.487 114 N N 2.662 121.270 118.700 -0.153 0.000 2.741 114 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 114 N C 0.267 175.754 175.510 -0.039 0.000 1.112 114 N CA 1.282 54.282 53.050 -0.083 0.000 0.750 114 N CB -0.937 37.503 38.487 -0.078 0.000 1.119 114 N HN 0.957 nan 8.380 nan 0.000 0.561 115 G N -1.432 107.356 108.800 -0.020 0.000 3.252 115 G HA2 0.768 4.728 3.960 -0.000 0.000 0.181 115 G HA3 0.768 4.728 3.960 -0.000 0.000 0.181 115 G C -0.374 174.535 174.900 0.015 0.000 1.187 115 G CA 0.479 45.590 45.100 0.018 0.000 0.886 115 G HN 0.375 nan 8.290 nan 0.000 0.615 116 T N -2.809 111.759 114.554 0.023 0.000 2.864 116 T HA 0.738 5.088 4.350 -0.000 0.000 0.299 116 T C -0.744 173.876 174.700 -0.134 0.000 1.166 116 T CA -0.687 61.392 62.100 -0.036 0.000 1.007 116 T CB 1.984 70.831 68.868 -0.034 0.000 1.219 116 T HN 0.434 nan 8.240 nan 0.000 0.506 117 M N 2.111 121.613 119.600 -0.163 0.000 2.393 117 M HA 0.456 4.936 4.480 -0.000 0.000 0.299 117 M C 0.197 176.415 176.300 -0.138 0.000 1.103 117 M CA -0.808 54.346 55.300 -0.243 0.000 0.910 117 M CB 2.843 35.266 32.600 -0.296 0.000 1.659 117 M HN 1.017 nan 8.290 nan 0.000 0.445 118 T N -0.846 113.638 114.554 -0.116 0.000 2.788 118 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 118 T C 1.061 175.725 174.700 -0.060 0.000 1.007 118 T CA -0.710 61.352 62.100 -0.062 0.000 1.005 118 T CB 0.740 69.591 68.868 -0.029 0.000 1.012 118 T HN 0.657 nan 8.240 nan 0.000 0.530 119 L N 0.933 122.137 121.223 -0.030 0.000 2.131 119 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 119 L C 3.120 179.976 176.870 -0.024 0.000 1.092 119 L CA 1.457 56.278 54.840 -0.032 0.000 0.759 119 L CB -0.948 41.107 42.059 -0.006 0.000 0.903 119 L HN 0.956 nan 8.230 nan 0.000 0.435 120 A N -0.051 122.801 122.820 0.053 0.000 1.898 120 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 120 A C 2.169 179.740 177.584 -0.022 0.000 1.181 120 A CA 1.597 53.728 52.037 0.157 0.000 0.620 120 A CB -0.366 18.796 19.000 0.270 0.000 0.819 120 A HN 0.429 nan 8.150 nan 0.000 0.442 121 E N -0.237 119.933 120.200 -0.050 0.000 2.110 121 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 121 E C 1.907 178.397 176.600 -0.184 0.000 0.988 121 E CA 1.117 57.449 56.400 -0.113 0.000 0.804 121 E CB -0.263 29.349 29.700 -0.147 0.000 0.745 121 E HN 0.625 nan 8.360 nan 0.000 0.458 122 L N 0.451 121.565 121.223 -0.182 0.000 2.093 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 122 L C 2.488 179.201 176.870 -0.262 0.000 1.085 122 L CA 0.812 55.541 54.840 -0.184 0.000 0.755 122 L CB -0.224 41.753 42.059 -0.137 0.000 0.904 122 L HN 0.042 nan 8.230 nan 0.000 0.435 123 S N -0.082 115.376 115.700 -0.403 0.000 2.356 123 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 123 S C 2.216 176.283 174.600 -0.889 0.000 1.032 123 S CA 1.218 59.000 58.200 -0.698 0.000 1.005 123 S CB -0.327 62.186 63.200 -1.144 0.000 0.867 123 S HN 0.492 nan 8.310 nan 0.000 0.449 124 A N 1.543 123.799 122.820 -0.941 0.000 1.902 124 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 124 A C 2.340 179.795 177.584 -0.215 0.000 1.181 124 A CA 1.740 53.378 52.037 -0.665 0.000 0.623 124 A CB -1.051 17.762 19.000 -0.310 0.000 0.818 124 A HN 0.514 nan 8.150 nan 0.000 0.443 125 A N -0.197 122.537 122.820 -0.144 0.000 1.898 125 A HA 0.200 4.519 4.320 -0.000 0.000 0.216 125 A C 2.509 180.105 177.584 0.020 0.000 1.181 125 A CA 1.997 54.033 52.037 -0.001 0.000 0.620 125 A CB -1.005 17.946 19.000 -0.081 0.000 0.819 125 A HN 1.023 nan 8.150 nan 0.000 0.442 126 A N -0.298 122.475 122.820 -0.078 0.000 1.877 126 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 126 A C 2.183 179.761 177.584 -0.010 0.000 1.186 126 A CA 1.572 53.587 52.037 -0.037 0.000 0.620 126 A CB -0.558 18.396 19.000 -0.076 0.000 0.822 126 A HN 0.464 nan 8.150 nan 0.000 0.443 127 L N -1.424 119.752 121.223 -0.078 0.000 2.131 127 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 127 L C 2.732 179.606 176.870 0.007 0.000 1.087 127 L CA 1.214 56.040 54.840 -0.024 0.000 0.767 127 L CB -0.383 41.649 42.059 -0.045 0.000 0.917 127 L HN 0.469 nan 8.230 nan 0.000 0.441 128 Q N -1.766 118.029 119.800 -0.007 0.000 2.391 128 Q HA -0.008 4.332 4.340 -0.000 0.000 0.211 128 Q C 1.023 176.872 176.000 -0.252 0.000 0.908 128 Q CA 0.780 56.528 55.803 -0.092 0.000 0.920 128 Q CB 0.473 29.158 28.738 -0.088 0.000 1.056 128 Q HN 0.479 nan 8.270 nan 0.000 0.523 129 Y N -1.040 119.282 120.300 0.035 0.000 2.453 129 Y HA 0.236 4.786 4.550 -0.000 0.000 0.247 129 Y C 0.715 176.708 175.900 0.156 0.000 1.124 129 Y CA -0.203 57.945 58.100 0.080 0.000 1.243 129 Y CB 1.260 39.738 38.460 0.030 0.000 1.213 129 Y HN -0.175 nan 8.280 nan 0.000 0.523 130 S N 1.576 117.411 115.700 0.224 0.000 3.641 130 S HA -0.213 4.257 4.470 -0.000 0.000 0.346 130 S C -0.203 174.562 174.600 0.276 0.000 1.074 130 S CA 0.551 58.881 58.200 0.216 0.000 1.026 130 S CB -1.284 62.035 63.200 0.197 0.000 0.908 130 S HN 0.564 nan 8.310 nan 0.000 0.479 131 D N 0.696 121.191 120.400 0.158 0.000 2.417 131 D HA 0.133 4.773 4.640 -0.000 0.000 0.250 131 D C 1.171 177.506 176.300 0.058 0.000 1.166 131 D CA -0.090 53.933 54.000 0.037 0.000 0.881 131 D CB 0.432 41.199 40.800 -0.054 0.000 1.164 131 D HN 0.361 nan 8.370 nan 0.000 0.467 132 N N 1.971 120.719 118.700 0.079 0.000 2.333 132 N HA -0.075 4.665 4.740 -0.000 0.000 0.178 132 N C 1.511 177.038 175.510 0.029 0.000 1.018 132 N CA 0.601 53.697 53.050 0.076 0.000 0.882 132 N CB 0.023 38.579 38.487 0.115 0.000 0.984 132 N HN 0.415 nan 8.380 nan 0.000 0.434 133 T N 0.881 115.435 114.554 0.001 0.000 2.746 133 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 133 T C 1.955 176.642 174.700 -0.023 0.000 1.039 133 T CA 1.349 63.441 62.100 -0.013 0.000 1.142 133 T CB -0.292 68.558 68.868 -0.029 0.000 0.866 133 T HN 0.296 nan 8.240 nan 0.000 0.444 134 A N 1.555 124.353 122.820 -0.037 0.000 1.908 134 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 134 A C 2.256 179.816 177.584 -0.040 0.000 1.181 134 A CA 2.104 54.109 52.037 -0.054 0.000 0.627 134 A CB -0.727 18.229 19.000 -0.074 0.000 0.818 134 A HN 0.444 nan 8.150 nan 0.000 0.445 135 M N 0.492 120.083 119.600 -0.015 0.000 2.108 135 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 135 M C 1.365 177.668 176.300 0.005 0.000 1.066 135 M CA 2.078 57.379 55.300 0.001 0.000 1.107 135 M CB -0.817 31.800 32.600 0.029 0.000 1.356 135 M HN 0.376 nan 8.290 nan 0.000 0.406 136 N N 0.138 118.842 118.700 0.007 0.000 2.244 136 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 136 N C 1.485 176.995 175.510 -0.001 0.000 1.016 136 N CA 0.984 54.039 53.050 0.009 0.000 0.866 136 N CB -0.257 38.237 38.487 0.011 0.000 0.980 136 N HN 0.368 nan 8.380 nan 0.000 0.430 137 K N 0.727 121.118 120.400 -0.014 0.000 2.155 137 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 137 K C 2.064 178.650 176.600 -0.024 0.000 1.052 137 K CA 0.334 56.608 56.287 -0.022 0.000 0.948 137 K CB -0.370 32.108 32.500 -0.037 0.000 0.728 137 K HN 0.262 nan 8.250 nan 0.000 0.448 138 L N 0.565 121.771 121.223 -0.029 0.000 2.017 138 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 138 L C 2.434 179.298 176.870 -0.010 0.000 1.073 138 L CA 1.093 55.915 54.840 -0.030 0.000 0.745 138 L CB -0.542 41.493 42.059 -0.040 0.000 0.894 138 L HN 0.056 nan 8.230 nan 0.000 0.432 139 I N 0.170 120.744 120.570 0.007 0.000 2.208 139 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 139 I C 2.843 178.971 176.117 0.018 0.000 1.097 139 I CA 1.285 62.600 61.300 0.024 0.000 1.363 139 I CB -0.524 37.497 38.000 0.036 0.000 1.051 139 I HN 0.221 nan 8.210 nan 0.000 0.413 140 A N 0.326 123.151 122.820 0.009 0.000 1.902 140 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 140 A C 2.247 179.833 177.584 0.004 0.000 1.181 140 A CA 2.015 54.056 52.037 0.008 0.000 0.623 140 A CB -0.658 18.344 19.000 0.003 0.000 0.818 140 A HN 0.459 nan 8.150 nan 0.000 0.443 141 Q N 0.156 119.953 119.800 -0.004 0.000 2.181 141 Q HA -0.064 4.276 4.340 -0.000 0.000 0.205 141 Q C 1.458 177.457 176.000 -0.002 0.000 0.980 141 Q CA 1.714 57.512 55.803 -0.007 0.000 0.862 141 Q CB -0.561 28.167 28.738 -0.017 0.000 0.905 141 Q HN 0.637 nan 8.270 nan 0.000 0.429 142 L N -1.242 119.982 121.223 0.002 0.000 2.591 142 L HA 0.298 4.638 4.340 -0.000 0.000 0.228 142 L C 1.111 177.997 176.870 0.027 0.000 1.133 142 L CA 0.350 55.197 54.840 0.012 0.000 0.880 142 L CB -0.113 41.954 42.059 0.013 0.000 1.033 142 L HN 0.495 nan 8.230 nan 0.000 0.450 143 G N -0.184 108.630 108.800 0.023 0.000 2.141 143 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.242 143 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.242 143 G C 0.513 175.432 174.900 0.032 0.000 0.982 143 G CA -0.042 45.073 45.100 0.026 0.000 0.662 143 G HN 0.857 nan 8.290 nan 0.000 0.527 144 G N -1.875 106.946 108.800 0.035 0.000 2.423 144 G HA2 0.350 4.310 3.960 -0.000 0.000 0.684 144 G HA3 0.350 4.310 3.960 -0.000 0.000 0.684 144 G C -1.246 173.688 174.900 0.058 0.000 1.309 144 G CA 0.150 45.274 45.100 0.040 0.000 0.950 144 G HN 0.421 nan 8.290 nan 0.000 0.587 145 P HA -0.036 nan 4.420 nan 0.000 0.217 145 P C 2.072 179.435 177.300 0.106 0.000 1.148 145 P CA 2.212 65.361 63.100 0.082 0.000 0.828 145 P CB -0.080 31.653 31.700 0.055 0.000 0.783 146 G N -0.395 108.454 108.800 0.081 0.000 2.462 146 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.220 146 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.220 146 G C 1.729 176.692 174.900 0.105 0.000 1.121 146 G CA 0.879 46.031 45.100 0.088 0.000 0.758 146 G HN 0.384 nan 8.290 nan 0.000 0.559 147 G N 0.196 109.054 108.800 0.096 0.000 2.448 147 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.218 147 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.218 147 G C 1.688 176.672 174.900 0.140 0.000 1.135 147 G CA 1.038 46.198 45.100 0.100 0.000 0.784 147 G HN 0.323 nan 8.290 nan 0.000 0.543 148 V N 1.053 121.064 119.914 0.162 0.000 2.323 148 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 148 V C 3.101 179.362 176.094 0.277 0.000 1.041 148 V CA 2.251 64.679 62.300 0.214 0.000 1.025 148 V CB -1.002 30.974 31.823 0.254 0.000 0.656 148 V HN 0.347 nan 8.190 nan 0.000 0.451 149 T N 0.778 115.530 114.554 0.330 0.000 2.720 149 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 149 T C 2.080 176.891 174.700 0.186 0.000 1.037 149 T CA 1.669 63.972 62.100 0.338 0.000 1.144 149 T CB -0.461 68.560 68.868 0.255 0.000 0.864 149 T HN 0.565 nan 8.240 nan 0.000 0.444 150 A N 1.132 124.044 122.820 0.152 0.000 1.933 150 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 150 A C 2.002 179.648 177.584 0.102 0.000 1.175 150 A CA 1.379 53.481 52.037 0.108 0.000 0.628 150 A CB -0.952 18.110 19.000 0.102 0.000 0.814 150 A HN 0.496 nan 8.150 nan 0.000 0.444 151 F N 1.180 121.133 119.950 0.005 0.000 2.102 151 F HA -0.073 4.453 4.527 -0.000 0.000 0.298 151 F C 2.468 178.234 175.800 -0.058 0.000 1.105 151 F CA 1.131 59.115 58.000 -0.027 0.000 1.239 151 F CB -0.604 38.370 39.000 -0.042 0.000 0.991 151 F HN 0.248 nan 8.300 nan 0.000 0.474 152 A N 1.124 123.797 122.820 -0.244 0.000 1.883 152 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 152 A C 2.338 179.770 177.584 -0.254 0.000 1.186 152 A CA 1.729 53.548 52.037 -0.364 0.000 0.624 152 A CB -0.678 18.179 19.000 -0.238 0.000 0.822 152 A HN 0.371 nan 8.150 nan 0.000 0.444 153 R N -0.464 119.971 120.500 -0.108 0.000 2.096 153 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 153 R C 2.333 178.563 176.300 -0.118 0.000 1.127 153 R CA 1.321 57.379 56.100 -0.070 0.000 0.968 153 R CB -1.148 29.148 30.300 -0.007 0.000 0.861 153 R HN 0.544 nan 8.270 nan 0.000 0.440 154 A N 1.672 124.396 122.820 -0.161 0.000 2.015 154 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 154 A C 2.011 179.468 177.584 -0.211 0.000 1.163 154 A CA 1.159 53.109 52.037 -0.145 0.000 0.646 154 A CB -0.474 18.473 19.000 -0.090 0.000 0.806 154 A HN 0.448 nan 8.150 nan 0.000 0.448 155 I N -5.254 115.095 120.570 -0.369 0.000 3.875 155 I HA 0.514 4.684 4.170 -0.000 0.000 0.329 155 I C 1.050 177.054 176.117 -0.189 0.000 1.295 155 I CA 0.545 61.661 61.300 -0.307 0.000 1.129 155 I CB 0.012 37.726 38.000 -0.477 0.000 1.008 155 I HN 0.294 nan 8.210 nan 0.000 0.413 156 G N 1.426 110.137 108.800 -0.148 0.000 2.159 156 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 156 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 156 G C -0.223 174.637 174.900 -0.068 0.000 0.986 156 G CA 0.180 45.229 45.100 -0.085 0.000 0.651 156 G HN 0.550 nan 8.290 nan 0.000 0.523 157 D N 0.817 121.163 120.400 -0.091 0.000 2.347 157 D HA 0.425 5.065 4.640 -0.000 0.000 0.235 157 D C 1.116 177.425 176.300 0.015 0.000 1.149 157 D CA -0.385 53.596 54.000 -0.033 0.000 0.850 157 D CB 0.738 41.508 40.800 -0.050 0.000 1.061 157 D HN 0.219 nan 8.370 nan 0.000 0.487 158 E N 2.111 122.331 120.200 0.033 0.000 2.479 158 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 158 E C 0.845 177.485 176.600 0.067 0.000 1.049 158 E CA 0.285 56.709 56.400 0.040 0.000 0.870 158 E CB 0.707 30.421 29.700 0.023 0.000 0.944 158 E HN 0.429 nan 8.360 nan 0.000 0.492 159 T N 0.033 114.648 114.554 0.102 0.000 3.058 159 T HA 0.099 4.449 4.350 -0.000 0.000 0.247 159 T C 0.421 175.209 174.700 0.146 0.000 0.987 159 T CA -0.498 61.666 62.100 0.107 0.000 1.062 159 T CB -0.054 68.876 68.868 0.104 0.000 1.048 159 T HN 0.111 nan 8.240 nan 0.000 0.468 160 F N 5.388 125.364 119.950 0.044 0.000 2.623 160 F HA 0.127 4.654 4.527 -0.000 0.000 0.386 160 F C 0.591 176.418 175.800 0.044 0.000 1.068 160 F CA -0.222 57.811 58.000 0.056 0.000 1.265 160 F CB 0.385 39.421 39.000 0.061 0.000 1.026 160 F HN 0.070 nan 8.300 nan 0.000 0.568 161 R N 6.075 126.315 120.500 -0.434 0.000 2.564 161 R HA 0.673 5.013 4.340 -0.000 0.000 0.284 161 R C -2.356 173.614 176.300 -0.550 0.000 1.031 161 R CA -1.235 54.682 56.100 -0.304 0.000 0.904 161 R CB 1.464 31.694 30.300 -0.116 0.000 1.199 161 R HN 0.642 nan 8.270 nan 0.000 0.443 162 L N 2.398 123.447 121.223 -0.291 0.000 2.305 162 L HA 0.422 4.761 4.340 -0.000 0.000 0.284 162 L C -0.730 176.118 176.870 -0.035 0.000 1.013 162 L CA 0.188 54.934 54.840 -0.156 0.000 0.819 162 L CB 1.891 43.983 42.059 0.054 0.000 1.227 162 L HN 0.833 nan 8.230 nan 0.000 0.417 163 D N 2.397 122.767 120.400 -0.049 0.000 2.455 163 D HA 0.249 4.889 4.640 -0.000 0.000 0.228 163 D C -0.018 176.278 176.300 -0.007 0.000 1.070 163 D CA 0.225 54.211 54.000 -0.023 0.000 0.881 163 D CB 0.542 41.318 40.800 -0.040 0.000 1.087 163 D HN 0.372 nan 8.370 nan 0.000 0.498 164 R N -0.099 120.396 120.500 -0.008 0.000 2.888 164 R HA 0.570 4.910 4.340 -0.000 0.000 0.264 164 R C -0.393 175.915 176.300 0.014 0.000 1.045 164 R CA -0.677 55.424 56.100 0.002 0.000 0.962 164 R CB 1.785 32.082 30.300 -0.005 0.000 1.210 164 R HN 0.012 nan 8.270 nan 0.000 0.479 165 T N -1.817 112.748 114.554 0.018 0.000 2.852 165 T HA 0.310 4.660 4.350 -0.000 0.000 0.281 165 T C 0.042 174.757 174.700 0.025 0.000 0.993 165 T CA -0.982 61.133 62.100 0.025 0.000 0.933 165 T CB 0.822 69.704 68.868 0.023 0.000 1.187 165 T HN 0.255 nan 8.240 nan 0.000 0.559 166 E N 2.081 122.300 120.200 0.031 0.000 2.354 166 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 166 E C -1.614 175.006 176.600 0.033 0.000 1.036 166 E CA -2.023 54.398 56.400 0.036 0.000 0.876 166 E CB 1.122 30.850 29.700 0.045 0.000 1.009 166 E HN 0.517 nan 8.360 nan 0.000 0.416 167 P HA 0.001 nan 4.420 nan 0.000 0.261 167 P C 0.970 178.286 177.300 0.027 0.000 1.268 167 P CA 0.478 63.600 63.100 0.037 0.000 0.833 167 P CB 0.171 31.895 31.700 0.041 0.000 1.231 168 T N -1.383 113.183 114.554 0.021 0.000 3.035 168 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 168 T C 1.706 176.410 174.700 0.008 0.000 1.109 168 T CA 0.662 62.771 62.100 0.015 0.000 1.119 168 T CB -1.265 67.609 68.868 0.011 0.000 0.900 168 T HN 0.088 nan 8.240 nan 0.000 0.503 169 L N -0.053 121.173 121.223 0.006 0.000 2.450 169 L HA 0.242 4.582 4.340 -0.000 0.000 0.224 169 L C 1.354 178.218 176.870 -0.010 0.000 1.149 169 L CA 1.189 56.024 54.840 -0.008 0.000 0.816 169 L CB -1.030 41.026 42.059 -0.006 0.000 0.932 169 L HN 0.081 nan 8.230 nan 0.000 0.449 170 N N 0.028 118.731 118.700 0.005 0.000 2.268 170 N HA 0.001 4.741 4.740 -0.000 0.000 0.204 170 N C 1.433 176.957 175.510 0.024 0.000 1.124 170 N CA 0.913 53.969 53.050 0.009 0.000 0.838 170 N CB 0.064 38.562 38.487 0.017 0.000 0.994 170 N HN 0.660 nan 8.380 nan 0.000 0.489 171 T N -1.351 113.217 114.554 0.024 0.000 2.788 171 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 171 T C 1.274 176.025 174.700 0.086 0.000 1.044 171 T CA 0.974 63.109 62.100 0.058 0.000 1.139 171 T CB -0.214 68.679 68.868 0.042 0.000 0.867 171 T HN 0.227 nan 8.240 nan 0.000 0.454 172 A N 0.747 123.568 122.820 0.001 0.000 2.791 172 A HA -0.115 4.205 4.320 -0.000 0.000 0.292 172 A C 0.307 177.748 177.584 -0.238 0.000 1.487 172 A CA 0.541 52.543 52.037 -0.057 0.000 0.760 172 A CB -2.783 16.231 19.000 0.024 0.000 1.031 172 A HN 0.728 nan 8.150 nan 0.000 0.503 173 I N 0.463 120.881 120.570 -0.253 0.000 2.556 173 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 173 I C -1.642 174.187 176.117 -0.481 0.000 1.114 173 I CA -1.722 59.300 61.300 -0.462 0.000 1.418 173 I CB 0.467 38.349 38.000 -0.196 0.000 1.394 173 I HN 0.132 nan 8.210 nan 0.000 0.552 174 P HA -0.034 nan 4.420 nan 0.000 0.260 174 P C 0.803 177.952 177.300 -0.253 0.000 1.172 174 P CA 0.892 63.749 63.100 -0.405 0.000 0.760 174 P CB 0.395 31.883 31.700 -0.354 0.000 0.773 175 G N 2.239 110.910 108.800 -0.214 0.000 2.184 175 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.264 175 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.264 175 G C 0.188 175.004 174.900 -0.139 0.000 0.975 175 G CA 0.106 45.110 45.100 -0.160 0.000 0.642 175 G HN 0.641 nan 8.290 nan 0.000 0.536 176 D N 1.028 121.336 120.400 -0.153 0.000 2.317 176 D HA 0.424 5.064 4.640 -0.000 0.000 0.252 176 D C -0.104 176.129 176.300 -0.112 0.000 1.174 176 D CA -1.742 52.187 54.000 -0.118 0.000 0.866 176 D CB 1.365 42.095 40.800 -0.116 0.000 1.127 176 D HN 0.173 nan 8.370 nan 0.000 0.467 177 P HA -0.010 nan 4.420 nan 0.000 0.236 177 P C 0.101 177.348 177.300 -0.088 0.000 1.177 177 P CA 0.139 63.188 63.100 -0.086 0.000 0.773 177 P CB 0.402 32.062 31.700 -0.067 0.000 0.878 178 R N 1.673 122.123 120.500 -0.085 0.000 2.623 178 R HA 0.031 4.371 4.340 -0.000 0.000 0.271 178 R C 0.250 176.483 176.300 -0.112 0.000 1.043 178 R CA 0.158 56.206 56.100 -0.087 0.000 1.083 178 R CB -0.308 29.952 30.300 -0.067 0.000 0.974 178 R HN 0.117 nan 8.270 nan 0.000 0.436 179 D N 0.398 120.711 120.400 -0.145 0.000 2.723 179 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 179 D C -0.283 175.901 176.300 -0.195 0.000 1.138 179 D CA 1.675 55.563 54.000 -0.186 0.000 0.676 179 D CB -1.100 39.628 40.800 -0.120 0.000 1.069 179 D HN 0.740 nan 8.370 nan 0.000 0.430 180 T N -3.786 110.648 114.554 -0.198 0.000 2.930 180 T HA 0.755 5.105 4.350 -0.000 0.000 0.290 180 T C 0.015 174.652 174.700 -0.105 0.000 1.052 180 T CA -0.470 61.553 62.100 -0.128 0.000 1.017 180 T CB 3.557 72.377 68.868 -0.080 0.000 1.137 180 T HN 0.052 nan 8.240 nan 0.000 0.511 181 T N -0.018 114.562 114.554 0.044 0.000 2.671 181 T HA 0.729 5.079 4.350 -0.000 0.000 0.300 181 T C -0.967 173.891 174.700 0.263 0.000 1.238 181 T CA -0.212 61.979 62.100 0.152 0.000 1.020 181 T CB 1.377 70.392 68.868 0.244 0.000 1.503 181 T HN 1.228 nan 8.240 nan 0.000 0.497 182 T N 0.148 114.852 114.554 0.249 0.000 2.940 182 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 182 T C -2.163 172.658 174.700 0.202 0.000 1.033 182 T CA -1.768 60.493 62.100 0.270 0.000 1.033 182 T CB 1.364 70.333 68.868 0.168 0.000 1.079 182 T HN 0.270 nan 8.240 nan 0.000 0.496 183 P HA -0.081 nan 4.420 nan 0.000 0.215 183 P C 1.684 178.952 177.300 -0.052 0.000 1.153 183 P CA 0.819 63.858 63.100 -0.101 0.000 0.853 183 P CB 0.084 31.702 31.700 -0.138 0.000 0.788 184 R N -0.112 120.393 120.500 0.007 0.000 2.081 184 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 184 R C 2.053 178.361 176.300 0.013 0.000 1.131 184 R CA 1.815 57.917 56.100 0.004 0.000 0.960 184 R CB -0.869 29.441 30.300 0.018 0.000 0.856 184 R HN 0.075 nan 8.270 nan 0.000 0.436 185 A N 0.668 123.516 122.820 0.047 0.000 1.898 185 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 185 A C 2.053 179.673 177.584 0.061 0.000 1.181 185 A CA 1.483 53.556 52.037 0.060 0.000 0.620 185 A CB -0.405 18.653 19.000 0.097 0.000 0.819 185 A HN 0.408 nan 8.150 nan 0.000 0.442 186 M N -0.025 119.618 119.600 0.072 0.000 2.254 186 M HA 0.120 4.600 4.480 -0.000 0.000 0.265 186 M C 2.075 178.376 176.300 0.000 0.000 1.066 186 M CA 1.434 56.778 55.300 0.074 0.000 1.123 186 M CB -0.533 32.130 32.600 0.106 0.000 1.388 186 M HN 0.352 nan 8.290 nan 0.000 0.425 187 A N -0.356 122.438 122.820 -0.043 0.000 1.898 187 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 187 A C 2.088 179.647 177.584 -0.042 0.000 1.181 187 A CA 1.507 53.508 52.037 -0.060 0.000 0.620 187 A CB -0.705 18.250 19.000 -0.075 0.000 0.819 187 A HN 0.600 nan 8.150 nan 0.000 0.442 188 Q N -0.575 119.209 119.800 -0.027 0.000 2.061 188 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 188 Q C 2.238 178.222 176.000 -0.027 0.000 0.984 188 Q CA 2.107 57.895 55.803 -0.026 0.000 0.846 188 Q CB -0.873 27.855 28.738 -0.015 0.000 0.902 188 Q HN 0.660 nan 8.270 nan 0.000 0.421 189 T N 1.960 116.504 114.554 -0.016 0.000 2.746 189 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 189 T C 1.887 176.578 174.700 -0.014 0.000 1.039 189 T CA 0.996 63.082 62.100 -0.022 0.000 1.142 189 T CB -0.300 68.558 68.868 -0.017 0.000 0.866 189 T HN 0.088 nan 8.240 nan 0.000 0.444 190 L N 1.235 122.453 121.223 -0.008 0.000 2.083 190 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 190 L C 2.507 179.355 176.870 -0.038 0.000 1.083 190 L CA 1.623 56.458 54.840 -0.009 0.000 0.752 190 L CB -0.520 41.531 42.059 -0.013 0.000 0.899 190 L HN 0.059 nan 8.230 nan 0.000 0.433 191 R N -0.966 119.499 120.500 -0.057 0.000 2.083 191 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 191 R C 2.201 178.461 176.300 -0.066 0.000 1.137 191 R CA 1.745 57.798 56.100 -0.078 0.000 0.951 191 R CB -0.227 30.027 30.300 -0.077 0.000 0.851 191 R HN 0.513 nan 8.270 nan 0.000 0.434 192 Q N 0.260 120.032 119.800 -0.047 0.000 2.124 192 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 192 Q C 2.252 178.233 176.000 -0.032 0.000 0.977 192 Q CA 1.195 56.974 55.803 -0.040 0.000 0.850 192 Q CB -0.045 28.674 28.738 -0.032 0.000 0.901 192 Q HN 0.428 nan 8.270 nan 0.000 0.429 193 L N -0.048 121.170 121.223 -0.008 0.000 2.131 193 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 193 L C 2.411 179.288 176.870 0.010 0.000 1.087 193 L CA 1.648 56.505 54.840 0.029 0.000 0.767 193 L CB -0.333 41.768 42.059 0.069 0.000 0.917 193 L HN 0.309 nan 8.230 nan 0.000 0.441 194 T N -4.421 110.127 114.554 -0.010 0.000 3.000 194 T HA 0.185 4.535 4.350 -0.000 0.000 0.248 194 T C 1.518 176.210 174.700 -0.014 0.000 1.034 194 T CA 0.041 62.147 62.100 0.010 0.000 1.060 194 T CB 0.215 69.094 68.868 0.019 0.000 0.983 194 T HN 0.149 nan 8.240 nan 0.000 0.482 195 L N -0.037 121.138 121.223 -0.080 0.000 2.766 195 L HA 0.500 4.840 4.340 -0.000 0.000 0.241 195 L C 1.791 178.542 176.870 -0.199 0.000 1.080 195 L CA -0.001 54.775 54.840 -0.106 0.000 0.909 195 L CB 0.001 41.984 42.059 -0.126 0.000 1.277 195 L HN 0.386 nan 8.230 nan 0.000 0.510 196 G N -1.186 107.488 108.800 -0.210 0.000 2.630 196 G HA2 0.184 4.144 3.960 -0.000 0.000 0.223 196 G HA3 0.184 4.144 3.960 -0.000 0.000 0.223 196 G C -0.541 174.067 174.900 -0.487 0.000 1.434 196 G CA -0.203 44.730 45.100 -0.279 0.000 1.057 196 G HN 0.300 nan 8.290 nan 0.000 0.570 197 H N -0.890 118.185 119.070 0.008 0.000 2.549 197 H HA 0.430 4.986 4.556 -0.000 0.000 0.253 197 H C 1.600 176.939 175.328 0.018 0.000 1.170 197 H CA 0.174 56.230 56.048 0.014 0.000 0.943 197 H CB 0.955 30.722 29.762 0.008 0.000 1.849 197 H HN 0.440 nan 8.280 nan 0.000 0.603 198 A N 0.371 123.233 122.820 0.070 0.000 2.019 198 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 198 A C 0.734 178.384 177.584 0.110 0.000 1.164 198 A CA 0.892 52.968 52.037 0.064 0.000 0.644 198 A CB -0.023 18.993 19.000 0.025 0.000 0.805 198 A HN 0.304 nan 8.150 nan 0.000 0.449 199 L N -1.732 119.553 121.223 0.103 0.000 2.313 199 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 199 L C 1.009 177.934 176.870 0.091 0.000 1.010 199 L CA -0.919 53.983 54.840 0.103 0.000 0.814 199 L CB 1.341 43.449 42.059 0.082 0.000 1.304 199 L HN 0.238 nan 8.230 nan 0.000 0.441 200 G N -0.006 108.839 108.800 0.074 0.000 2.664 200 G HA2 0.091 4.051 3.960 -0.000 0.000 0.242 200 G HA3 0.091 4.051 3.960 -0.000 0.000 0.242 200 G C 0.415 175.346 174.900 0.053 0.000 1.225 200 G CA -0.183 44.956 45.100 0.065 0.000 0.849 200 G HN 0.818 nan 8.290 nan 0.000 0.581 201 E N -0.246 119.990 120.200 0.059 0.000 2.077 201 E HA -0.088 4.261 4.350 -0.000 0.000 0.193 201 E C 2.763 179.363 176.600 -0.001 0.000 0.989 201 E CA 1.805 58.233 56.400 0.045 0.000 0.800 201 E CB -0.119 29.612 29.700 0.053 0.000 0.746 201 E HN 0.479 nan 8.360 nan 0.000 0.452 202 T N 0.636 115.182 114.554 -0.013 0.000 2.720 202 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 202 T C 1.699 176.353 174.700 -0.077 0.000 1.037 202 T CA 1.452 63.525 62.100 -0.045 0.000 1.144 202 T CB -0.178 68.667 68.868 -0.038 0.000 0.864 202 T HN 0.082 nan 8.240 nan 0.000 0.444 203 Q N 0.445 120.212 119.800 -0.054 0.000 2.083 203 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 203 Q C 2.319 178.273 176.000 -0.077 0.000 0.969 203 Q CA 1.013 56.772 55.803 -0.073 0.000 0.838 203 Q CB -0.235 28.490 28.738 -0.022 0.000 0.900 203 Q HN 0.407 nan 8.270 nan 0.000 0.436 204 R N 0.282 120.761 120.500 -0.035 0.000 2.083 204 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 204 R C 2.017 178.287 176.300 -0.050 0.000 1.137 204 R CA 1.554 57.639 56.100 -0.025 0.000 0.951 204 R CB -0.387 29.901 30.300 -0.020 0.000 0.851 204 R HN 0.285 nan 8.270 nan 0.000 0.434 205 A N 0.431 123.207 122.820 -0.073 0.000 1.902 205 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 205 A C 2.086 179.557 177.584 -0.189 0.000 1.181 205 A CA 1.659 53.636 52.037 -0.101 0.000 0.623 205 A CB -0.607 18.335 19.000 -0.096 0.000 0.818 205 A HN 0.494 nan 8.150 nan 0.000 0.443 206 Q N -0.629 119.000 119.800 -0.286 0.000 2.084 206 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 206 Q C 1.851 177.453 176.000 -0.663 0.000 0.978 206 Q CA 1.726 57.183 55.803 -0.577 0.000 0.844 206 Q CB -0.528 27.792 28.738 -0.696 0.000 0.898 206 Q HN 0.501 nan 8.270 nan 0.000 0.426 207 L N -0.589 120.444 121.223 -0.318 0.000 2.046 207 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 207 L C 2.115 179.019 176.870 0.057 0.000 1.077 207 L CA 1.543 56.372 54.840 -0.018 0.000 0.747 207 L CB -0.779 41.328 42.059 0.080 0.000 0.896 207 L HN 0.163 nan 8.230 nan 0.000 0.432 208 V N -0.750 119.176 119.914 0.021 0.000 2.295 208 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 208 V C 2.491 178.614 176.094 0.047 0.000 1.049 208 V CA 2.229 64.591 62.300 0.103 0.000 1.024 208 V CB -0.993 30.899 31.823 0.114 0.000 0.648 208 V HN 0.550 nan 8.190 nan 0.000 0.447 209 T N -1.181 113.327 114.554 -0.076 0.000 2.665 209 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 209 T C 1.565 176.307 174.700 0.070 0.000 1.035 209 T CA 1.892 63.946 62.100 -0.077 0.000 1.151 209 T CB -0.337 68.407 68.868 -0.206 0.000 0.862 209 T HN 0.513 nan 8.240 nan 0.000 0.438 210 W N 1.303 122.622 121.300 0.032 0.000 2.355 210 W HA 0.081 4.741 4.660 -0.000 0.000 0.309 210 W C 2.181 178.725 176.519 0.042 0.000 1.206 210 W CA 0.273 57.639 57.345 0.035 0.000 1.284 210 W CB -1.409 28.073 29.460 0.037 0.000 1.145 210 W HN 0.284 nan 8.180 nan 0.000 0.502 211 L N 0.194 121.594 121.223 0.296 0.000 2.083 211 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 211 L C 2.391 179.361 176.870 0.167 0.000 1.083 211 L CA 1.437 56.401 54.840 0.207 0.000 0.752 211 L CB -0.864 41.315 42.059 0.201 0.000 0.899 211 L HN -0.073 nan 8.230 nan 0.000 0.433 212 K N -0.084 120.410 120.400 0.157 0.000 2.147 212 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 212 K C 1.795 178.446 176.600 0.084 0.000 1.049 212 K CA 1.196 57.553 56.287 0.117 0.000 0.936 212 K CB -0.309 32.224 32.500 0.054 0.000 0.722 212 K HN 0.388 nan 8.250 nan 0.000 0.446 213 G N 0.945 109.800 108.800 0.093 0.000 3.088 213 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 213 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 213 G C 0.117 175.025 174.900 0.013 0.000 1.173 213 G CA -0.413 44.724 45.100 0.061 0.000 0.779 213 G HN 0.166 nan 8.290 nan 0.000 0.540 214 N N 0.982 119.697 118.700 0.025 0.000 2.356 214 N HA 0.016 4.756 4.740 -0.000 0.000 0.252 214 N C 1.681 177.142 175.510 -0.080 0.000 1.241 214 N CA 1.031 54.063 53.050 -0.029 0.000 0.861 214 N CB 1.054 39.553 38.487 0.021 0.000 1.075 214 N HN 0.061 nan 8.380 nan 0.000 0.461 215 T N -1.938 112.509 114.554 -0.178 0.000 3.040 215 T HA 0.006 4.356 4.350 -0.000 0.000 0.250 215 T C 1.248 175.896 174.700 -0.087 0.000 1.058 215 T CA 0.762 62.755 62.100 -0.178 0.000 0.988 215 T CB -0.430 68.218 68.868 -0.367 0.000 0.993 215 T HN 0.559 nan 8.240 nan 0.000 0.519 216 T N -2.273 112.249 114.554 -0.053 0.000 3.069 216 T HA 0.385 4.735 4.350 -0.000 0.000 0.252 216 T C 1.765 176.469 174.700 0.005 0.000 1.053 216 T CA 0.318 62.413 62.100 -0.010 0.000 0.964 216 T CB 0.050 68.925 68.868 0.012 0.000 1.005 216 T HN 0.351 nan 8.240 nan 0.000 0.532 217 G N 0.292 109.096 108.800 0.007 0.000 3.233 217 G HA2 0.484 4.444 3.960 -0.000 0.000 0.234 217 G HA3 0.484 4.444 3.960 -0.000 0.000 0.234 217 G C 1.406 176.315 174.900 0.014 0.000 1.137 217 G CA 0.246 45.357 45.100 0.019 0.000 0.763 217 G HN 0.571 nan 8.290 nan 0.000 0.549 218 A N 0.688 123.512 122.820 0.007 0.000 2.070 218 A HA 0.368 4.688 4.320 -0.000 0.000 0.220 218 A C 2.379 179.962 177.584 -0.002 0.000 1.159 218 A CA 1.833 53.873 52.037 0.004 0.000 0.656 218 A CB -0.126 18.874 19.000 0.001 0.000 0.800 218 A HN 0.648 nan 8.150 nan 0.000 0.453 219 A N -1.373 121.445 122.820 -0.003 0.000 2.308 219 A HA 0.490 4.810 4.320 -0.000 0.000 0.217 219 A C 1.546 179.123 177.584 -0.012 0.000 1.216 219 A CA 0.779 52.810 52.037 -0.010 0.000 0.864 219 A CB -0.024 18.971 19.000 -0.008 0.000 0.902 219 A HN 0.375 nan 8.150 nan 0.000 0.499 220 S N -0.686 115.012 115.700 -0.004 0.000 3.997 220 S HA 0.342 4.812 4.470 -0.000 0.000 0.204 220 S C 1.469 176.064 174.600 -0.008 0.000 1.001 220 S CA -0.079 58.119 58.200 -0.002 0.000 1.662 220 S CB -0.386 62.825 63.200 0.018 0.000 0.765 220 S HN 0.293 nan 8.310 nan 0.000 0.681 221 I N 1.730 122.301 120.570 0.003 0.000 2.194 221 I HA -0.237 3.932 4.170 -0.000 0.000 0.246 221 I C 2.646 178.764 176.117 0.001 0.000 1.093 221 I CA 1.395 62.695 61.300 -0.000 0.000 1.355 221 I CB -0.366 37.642 38.000 0.014 0.000 1.046 221 I HN 0.355 nan 8.210 nan 0.000 0.413 222 R N 0.620 121.129 120.500 0.015 0.000 2.117 222 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 222 R C 2.322 178.609 176.300 -0.021 0.000 1.143 222 R CA 1.560 57.669 56.100 0.014 0.000 0.968 222 R CB -0.506 29.811 30.300 0.027 0.000 0.863 222 R HN 0.399 nan 8.270 nan 0.000 0.444 223 A N 0.189 122.993 122.820 -0.027 0.000 2.121 223 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 223 A C 1.964 179.508 177.584 -0.067 0.000 1.154 223 A CA 1.422 53.433 52.037 -0.043 0.000 0.679 223 A CB -0.268 18.710 19.000 -0.036 0.000 0.795 223 A HN 0.456 nan 8.150 nan 0.000 0.458 224 G N -1.209 107.549 108.800 -0.071 0.000 3.126 224 G HA2 0.450 4.410 3.960 -0.000 0.000 0.224 224 G HA3 0.450 4.410 3.960 -0.000 0.000 0.224 224 G C 0.255 175.070 174.900 -0.142 0.000 1.142 224 G CA -0.192 44.851 45.100 -0.094 0.000 0.759 224 G HN 0.331 nan 8.290 nan 0.000 0.550 225 L N 0.278 121.401 121.223 -0.167 0.000 2.322 225 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 225 L C -2.325 174.282 176.870 -0.439 0.000 1.012 225 L CA -2.408 52.237 54.840 -0.325 0.000 0.815 225 L CB 2.223 44.181 42.059 -0.168 0.000 1.295 225 L HN -0.197 nan 8.230 nan 0.000 0.438 226 P HA 0.020 nan 4.420 nan 0.000 0.266 226 P C 0.279 177.354 177.300 -0.374 0.000 1.195 226 P CA 0.023 62.724 63.100 -0.666 0.000 0.768 226 P CB 0.446 31.494 31.700 -1.086 0.000 0.838 227 T N -1.111 113.333 114.554 -0.184 0.000 3.072 227 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 227 T C 1.501 176.214 174.700 0.021 0.000 1.127 227 T CA 1.234 63.299 62.100 -0.058 0.000 1.107 227 T CB -0.490 68.352 68.868 -0.042 0.000 0.910 227 T HN 0.521 nan 8.240 nan 0.000 0.513 228 S N -0.879 114.848 115.700 0.045 0.000 2.527 228 S HA 0.044 4.514 4.470 -0.000 0.000 0.222 228 S C 0.188 175.000 174.600 0.353 0.000 0.985 228 S CA -0.575 57.728 58.200 0.173 0.000 0.921 228 S CB -0.363 62.948 63.200 0.185 0.000 0.772 228 S HN 0.406 nan 8.310 nan 0.000 0.529 229 W N 2.894 124.222 121.300 0.047 0.000 2.261 229 W HA 0.501 5.160 4.660 -0.000 0.000 0.323 229 W C 0.192 176.773 176.519 0.103 0.000 1.243 229 W CA -1.465 55.928 57.345 0.080 0.000 1.210 229 W CB -0.269 29.234 29.460 0.071 0.000 1.149 229 W HN -0.112 nan 8.180 nan 0.000 0.562 230 T N 2.817 117.583 114.554 0.353 0.000 2.817 230 T HA 0.462 4.812 4.350 -0.000 0.000 0.293 230 T C -0.391 174.579 174.700 0.449 0.000 0.964 230 T CA -0.359 61.922 62.100 0.301 0.000 1.085 230 T CB 0.852 69.810 68.868 0.150 0.000 0.921 230 T HN 0.100 nan 8.240 nan 0.000 0.502 231 V N 2.334 122.454 119.914 0.343 0.000 2.577 231 V HA 0.726 4.845 4.120 -0.000 0.000 0.303 231 V C 0.415 176.679 176.094 0.284 0.000 1.042 231 V CA -0.948 61.537 62.300 0.308 0.000 0.872 231 V CB 2.112 34.057 31.823 0.203 0.000 0.998 231 V HN 1.032 nan 8.190 nan 0.000 0.423 232 G N 3.256 112.246 108.800 0.317 0.000 2.416 232 G HA2 0.749 4.709 3.960 -0.000 0.000 0.324 232 G HA3 0.749 4.709 3.960 -0.000 0.000 0.324 232 G C -1.288 173.701 174.900 0.147 0.000 1.194 232 G CA -0.267 44.977 45.100 0.239 0.000 0.922 232 G HN 0.768 nan 8.290 nan 0.000 0.467 233 D N 0.343 120.815 120.400 0.120 0.000 2.583 233 D HA 0.525 5.165 4.640 -0.000 0.000 0.248 233 D C -1.362 174.993 176.300 0.091 0.000 1.209 233 D CA -0.886 53.168 54.000 0.091 0.000 0.848 233 D CB 2.645 43.489 40.800 0.074 0.000 1.431 233 D HN 0.284 nan 8.370 nan 0.000 0.436 234 K N 0.664 121.119 120.400 0.091 0.000 2.507 234 K HA 0.394 4.714 4.320 -0.000 0.000 0.252 234 K C -0.633 176.027 176.600 0.101 0.000 0.943 234 K CA -0.354 55.990 56.287 0.094 0.000 0.808 234 K CB 1.492 34.057 32.500 0.109 0.000 1.142 234 K HN 0.580 nan 8.250 nan 0.000 0.426 235 T N 0.029 114.634 114.554 0.085 0.000 2.816 235 T HA 0.790 5.140 4.350 -0.000 0.000 0.282 235 T C 0.427 175.181 174.700 0.091 0.000 0.993 235 T CA -0.515 61.637 62.100 0.086 0.000 0.994 235 T CB 1.439 70.343 68.868 0.059 0.000 1.025 235 T HN 0.584 nan 8.240 nan 0.000 0.529 236 G N -0.223 108.629 108.800 0.087 0.000 2.696 236 G HA2 0.616 4.576 3.960 -0.000 0.000 0.295 236 G HA3 0.616 4.576 3.960 -0.000 0.000 0.295 236 G C -1.094 173.834 174.900 0.046 0.000 1.398 236 G CA -0.710 44.425 45.100 0.060 0.000 0.920 236 G HN 1.277 nan 8.290 nan 0.000 0.492 237 S N -0.886 114.829 115.700 0.026 0.000 2.550 237 S HA 0.949 5.419 4.470 -0.000 0.000 0.270 237 S C -0.226 174.382 174.600 0.014 0.000 1.145 237 S CA -0.159 58.055 58.200 0.023 0.000 0.852 237 S CB 1.956 65.160 63.200 0.007 0.000 1.119 237 S HN 2.167 nan 8.310 nan 0.000 0.465 241 Y N -0.734 119.547 120.300 -0.031 0.000 3.721 241 Y HA -0.187 4.363 4.550 -0.000 0.000 0.218 241 Y C 2.030 177.902 175.900 -0.046 0.000 1.188 241 Y CA 1.919 59.993 58.100 -0.044 0.000 1.607 241 Y CB -1.184 37.238 38.460 -0.063 0.000 1.496 241 Y HN 2.446 nan 8.280 nan 0.000 0.626 242 G N -0.256 108.568 108.800 0.040 0.000 2.225 242 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 242 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 242 G C 0.188 175.142 174.900 0.089 0.000 1.024 242 G CA 0.453 45.588 45.100 0.058 0.000 0.784 242 G HN 0.542 nan 8.290 nan 0.000 0.507 243 T N 1.369 115.970 114.554 0.080 0.000 2.853 243 T HA 0.470 4.820 4.350 -0.000 0.000 0.298 243 T C 0.449 175.218 174.700 0.115 0.000 0.978 243 T CA 1.107 63.254 62.100 0.079 0.000 1.152 243 T CB 0.879 69.776 68.868 0.048 0.000 0.914 243 T HN 0.345 nan 8.240 nan 0.000 0.539 244 T N 5.428 120.097 114.554 0.191 0.000 2.965 244 T HA 0.446 4.796 4.350 -0.000 0.000 0.306 244 T C -0.537 174.288 174.700 0.209 0.000 0.991 244 T CA -0.984 61.233 62.100 0.195 0.000 1.001 244 T CB 0.752 69.767 68.868 0.246 0.000 0.984 244 T HN 0.430 nan 8.240 nan 0.000 0.446 245 N N 1.988 120.786 118.700 0.163 0.000 2.321 245 N HA 0.741 5.481 4.740 -0.000 0.000 0.290 245 N C -1.549 174.081 175.510 0.200 0.000 1.212 245 N CA -0.683 52.513 53.050 0.244 0.000 0.767 245 N CB 2.383 40.992 38.487 0.204 0.000 1.494 245 N HN 0.583 nan 8.380 nan 0.000 0.479 246 D N 0.329 120.858 120.400 0.215 0.000 2.886 246 D HA 0.454 5.094 4.640 -0.000 0.000 0.216 246 D C -1.221 175.125 176.300 0.077 0.000 1.256 246 D CA -0.474 53.602 54.000 0.127 0.000 0.844 246 D CB 1.476 42.319 40.800 0.071 0.000 1.669 246 D HN 0.497 nan 8.370 nan 0.000 0.513 247 I N -0.194 120.421 120.570 0.075 0.000 2.545 247 I HA 0.980 5.150 4.170 -0.000 0.000 0.292 247 I C -1.239 174.892 176.117 0.024 0.000 1.040 247 I CA -0.842 60.468 61.300 0.016 0.000 1.068 247 I CB 2.063 40.087 38.000 0.039 0.000 1.251 247 I HN 0.409 nan 8.210 nan 0.000 0.424 248 A N 5.056 127.870 122.820 -0.009 0.000 2.486 248 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 248 A C -1.495 176.051 177.584 -0.063 0.000 1.048 248 A CA -0.697 51.339 52.037 -0.002 0.000 0.696 248 A CB 2.058 21.067 19.000 0.015 0.000 1.278 248 A HN 0.830 nan 8.150 nan 0.000 0.405 249 V N 3.242 123.101 119.914 -0.091 0.000 2.435 249 V HA 0.774 4.893 4.120 -0.000 0.000 0.290 249 V C -0.928 174.944 176.094 -0.370 0.000 1.030 249 V CA -0.517 61.601 62.300 -0.304 0.000 0.881 249 V CB 0.933 32.529 31.823 -0.377 0.000 0.983 249 V HN 0.665 nan 8.190 nan 0.000 0.445 250 I N 6.592 126.852 120.570 -0.517 0.000 2.533 250 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 250 I C -0.956 174.894 176.117 -0.444 0.000 1.056 250 I CA -0.367 60.783 61.300 -0.250 0.000 1.057 250 I CB 2.167 40.136 38.000 -0.051 0.000 1.240 250 I HN 0.552 nan 8.210 nan 0.000 0.423 251 W N 7.083 128.329 121.300 -0.089 0.000 2.322 251 W HA 0.347 5.007 4.660 -0.000 0.000 0.321 251 W C -2.600 173.707 176.519 -0.353 0.000 0.991 251 W CA -1.597 55.640 57.345 -0.180 0.000 1.448 251 W CB 1.259 30.658 29.460 -0.102 0.000 1.239 251 W HN 0.148 nan 8.180 nan 0.000 0.399 255 G N 2.411 111.181 108.800 -0.049 0.000 2.153 255 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 255 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 255 G C -0.100 174.765 174.900 -0.058 0.000 0.994 255 G CA 1.157 46.237 45.100 -0.034 0.000 0.698 255 G HN 0.632 nan 8.290 nan 0.000 0.521 256 R N -1.913 118.523 120.500 -0.106 0.000 2.781 256 R HA 0.832 5.172 4.340 -0.000 0.000 0.268 256 R C 0.200 176.429 176.300 -0.118 0.000 1.047 256 R CA -0.535 55.502 56.100 -0.105 0.000 0.925 256 R CB 0.308 30.534 30.300 -0.123 0.000 1.246 256 R HN 1.120 nan 8.270 nan 0.000 0.456 257 A N 1.474 124.232 122.820 -0.104 0.000 2.425 257 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 257 A C -2.028 175.453 177.584 -0.173 0.000 1.077 257 A CA -1.145 50.832 52.037 -0.099 0.000 0.781 257 A CB -0.443 18.508 19.000 -0.080 0.000 1.020 257 A HN 0.564 nan 8.150 nan 0.000 0.494 258 P HA 0.410 nan 4.420 nan 0.000 0.272 258 P C -0.894 176.206 177.300 -0.334 0.000 1.240 258 P CA 0.069 62.931 63.100 -0.395 0.000 0.791 258 P CB 0.421 31.732 31.700 -0.648 0.000 0.978 259 L N -0.328 120.671 121.223 -0.374 0.000 2.333 259 L HA 0.661 5.001 4.340 -0.000 0.000 0.263 259 L C -0.378 176.332 176.870 -0.267 0.000 1.014 259 L CA -1.255 53.431 54.840 -0.256 0.000 0.820 259 L CB 2.076 44.026 42.059 -0.182 0.000 1.352 259 L HN 0.019 nan 8.230 nan 0.000 0.421 260 V N 2.327 122.131 119.914 -0.183 0.000 2.604 260 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 260 V C -0.925 175.107 176.094 -0.105 0.000 1.043 260 V CA -0.540 61.668 62.300 -0.153 0.000 0.888 260 V CB 2.312 34.053 31.823 -0.136 0.000 0.995 260 V HN 0.489 nan 8.190 nan 0.000 0.429 261 L N 6.426 127.595 121.223 -0.090 0.000 2.438 261 L HA 0.825 5.165 4.340 -0.000 0.000 0.270 261 L C -0.680 176.128 176.870 -0.103 0.000 0.972 261 L CA -0.343 54.451 54.840 -0.077 0.000 0.831 261 L CB 2.046 44.080 42.059 -0.041 0.000 1.273 261 L HN 0.564 nan 8.230 nan 0.000 0.405 262 V N 1.486 121.307 119.914 -0.156 0.000 2.628 262 V HA 0.971 5.091 4.120 -0.000 0.000 0.306 262 V C -0.399 175.521 176.094 -0.289 0.000 1.045 262 V CA 0.077 62.217 62.300 -0.266 0.000 0.905 262 V CB 1.683 33.253 31.823 -0.422 0.000 0.997 262 V HN 0.922 nan 8.190 nan 0.000 0.436 263 T N 2.033 116.425 114.554 -0.269 0.000 2.949 263 T HA 0.680 5.030 4.350 -0.000 0.000 0.300 263 T C -1.328 173.359 174.700 -0.021 0.000 0.988 263 T CA -0.383 61.625 62.100 -0.152 0.000 0.993 263 T CB 0.951 69.788 68.868 -0.051 0.000 0.984 263 T HN 0.651 nan 8.240 nan 0.000 0.442 264 Y N 2.426 122.607 120.300 -0.198 0.000 2.393 264 Y HA 0.803 5.353 4.550 -0.000 0.000 0.341 264 Y C -0.763 175.089 175.900 -0.080 0.000 0.988 264 Y CA -2.443 55.512 58.100 -0.241 0.000 1.078 264 Y CB 1.976 40.079 38.460 -0.594 0.000 1.203 264 Y HN 0.831 nan 8.280 nan 0.000 0.453 265 F N 1.475 121.497 119.950 0.119 0.000 2.588 265 F HA 0.619 5.146 4.527 -0.000 0.000 0.314 265 F C -0.822 175.101 175.800 0.206 0.000 1.134 265 F CA -0.380 57.722 58.000 0.171 0.000 0.961 265 F CB 2.063 41.129 39.000 0.109 0.000 1.239 265 F HN 0.415 nan 8.300 nan 0.000 0.448 266 T N 4.264 118.536 114.554 -0.470 0.000 2.843 266 T HA 0.561 4.911 4.350 -0.000 0.000 0.302 266 T C -1.632 172.746 174.700 -0.536 0.000 1.232 266 T CA -0.376 61.514 62.100 -0.350 0.000 1.009 266 T CB 1.849 70.681 68.868 -0.060 0.000 1.254 266 T HN 0.745 nan 8.240 nan 0.000 0.504 267 Q N 1.253 120.904 119.800 -0.248 0.000 2.458 267 Q HA 0.407 4.746 4.340 -0.000 0.000 0.282 267 Q C -1.869 174.148 176.000 0.028 0.000 1.106 267 Q CA -2.204 53.506 55.803 -0.154 0.000 0.814 267 Q CB 2.166 30.852 28.738 -0.086 0.000 1.425 267 Q HN 0.342 nan 8.270 nan 0.000 0.437 268 P HA -0.090 nan 4.420 nan 0.000 0.225 268 P C -0.388 177.029 177.300 0.195 0.000 1.156 268 P CA 1.132 64.286 63.100 0.090 0.000 0.787 268 P CB 0.482 32.209 31.700 0.044 0.000 0.802 269 Q N -0.630 119.238 119.800 0.115 0.000 2.342 269 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 269 Q C 1.043 176.841 176.000 -0.337 0.000 1.038 269 Q CA -0.415 55.379 55.803 -0.015 0.000 0.832 269 Q CB 1.736 30.452 28.738 -0.036 0.000 1.323 269 Q HN 0.121 nan 8.270 nan 0.000 0.448 270 Q N 2.142 121.519 119.800 -0.706 0.000 2.096 270 Q HA -0.151 4.188 4.340 -0.000 0.000 0.204 270 Q C -0.014 175.626 176.000 -0.601 0.000 0.982 270 Q CA 1.577 56.603 55.803 -1.294 0.000 0.850 270 Q CB 0.329 28.586 28.738 -0.802 0.000 0.901 270 Q HN 0.444 nan 8.270 nan 0.000 0.422 271 N N 0.391 118.901 118.700 -0.317 0.000 2.320 271 N HA 0.227 4.967 4.740 -0.000 0.000 0.237 271 N C -0.847 174.597 175.510 -0.110 0.000 1.129 271 N CA 0.481 53.425 53.050 -0.178 0.000 0.854 271 N CB 0.659 39.072 38.487 -0.123 0.000 1.083 271 N HN 0.278 nan 8.380 nan 0.000 0.504 272 A N 1.288 124.041 122.820 -0.111 0.000 2.520 272 A HA 0.021 4.340 4.320 -0.000 0.000 0.235 272 A C 0.883 178.464 177.584 -0.005 0.000 1.065 272 A CA -0.200 51.816 52.037 -0.034 0.000 0.764 272 A CB 0.115 19.110 19.000 -0.008 0.000 1.002 272 A HN 0.483 nan 8.150 nan 0.000 0.502 273 E N 1.762 121.976 120.200 0.023 0.000 2.392 273 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 273 E C 0.183 176.825 176.600 0.069 0.000 1.108 273 E CA 0.019 56.439 56.400 0.033 0.000 0.916 273 E CB 0.495 30.214 29.700 0.032 0.000 0.989 273 E HN 0.702 nan 8.360 nan 0.000 0.432 274 S N 2.165 117.899 115.700 0.057 0.000 2.579 274 S HA 0.196 4.666 4.470 -0.000 0.000 0.275 274 S C 0.174 174.828 174.600 0.090 0.000 1.345 274 S CA -0.750 57.498 58.200 0.081 0.000 1.031 274 S CB 0.753 63.980 63.200 0.046 0.000 0.892 274 S HN 0.550 nan 8.310 nan 0.000 0.529 275 R N 1.581 122.152 120.500 0.118 0.000 2.674 275 R HA 0.264 4.604 4.340 -0.000 0.000 0.270 275 R C 0.678 176.959 176.300 -0.031 0.000 1.492 275 R CA -0.219 55.903 56.100 0.037 0.000 1.624 275 R CB 0.124 30.440 30.300 0.026 0.000 1.307 275 R HN 0.767 nan 8.270 nan 0.000 0.683 276 R N 0.626 121.122 120.500 -0.006 0.000 2.120 276 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 276 R C 1.417 177.682 176.300 -0.057 0.000 1.123 276 R CA 1.787 57.876 56.100 -0.018 0.000 0.975 276 R CB 0.110 30.409 30.300 -0.002 0.000 0.866 276 R HN 0.435 nan 8.270 nan 0.000 0.446 277 D N 0.560 120.919 120.400 -0.068 0.000 2.182 277 D HA -0.140 4.499 4.640 -0.000 0.000 0.201 277 D C 1.701 177.922 176.300 -0.131 0.000 0.986 277 D CA 1.050 55.000 54.000 -0.084 0.000 0.847 277 D CB -0.250 40.508 40.800 -0.070 0.000 0.942 277 D HN 0.086 nan 8.370 nan 0.000 0.467 278 V N 1.217 121.006 119.914 -0.209 0.000 2.427 278 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 278 V C 2.793 178.749 176.094 -0.231 0.000 1.051 278 V CA 1.087 63.196 62.300 -0.317 0.000 1.048 278 V CB -0.447 30.955 31.823 -0.702 0.000 0.666 278 V HN 0.237 nan 8.190 nan 0.000 0.456 279 L N -0.023 121.101 121.223 -0.166 0.000 2.056 279 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 279 L C 2.768 179.593 176.870 -0.075 0.000 1.078 279 L CA 1.479 56.265 54.840 -0.090 0.000 0.749 279 L CB -0.963 41.077 42.059 -0.033 0.000 0.901 279 L HN 0.351 nan 8.230 nan 0.000 0.433 280 A N -0.122 122.654 122.820 -0.074 0.000 1.908 280 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 280 A C 2.537 180.074 177.584 -0.078 0.000 1.181 280 A CA 2.182 54.179 52.037 -0.066 0.000 0.627 280 A CB -0.625 18.338 19.000 -0.061 0.000 0.818 280 A HN 0.375 nan 8.150 nan 0.000 0.445 281 S N -0.180 115.464 115.700 -0.093 0.000 2.368 281 S HA -0.020 4.450 4.470 -0.000 0.000 0.225 281 S C 2.305 176.849 174.600 -0.093 0.000 1.030 281 S CA 1.126 59.269 58.200 -0.094 0.000 0.999 281 S CB -0.472 62.664 63.200 -0.106 0.000 0.844 281 S HN 0.803 nan 8.310 nan 0.000 0.459 282 A N 1.698 124.458 122.820 -0.101 0.000 1.902 282 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 282 A C 2.369 179.914 177.584 -0.065 0.000 1.181 282 A CA 1.775 53.758 52.037 -0.090 0.000 0.623 282 A CB -1.131 17.816 19.000 -0.088 0.000 0.818 282 A HN 0.520 nan 8.150 nan 0.000 0.443 283 A N -0.275 122.511 122.820 -0.057 0.000 1.902 283 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 283 A C 2.264 179.820 177.584 -0.047 0.000 1.181 283 A CA 1.765 53.779 52.037 -0.039 0.000 0.623 283 A CB -0.529 18.452 19.000 -0.033 0.000 0.818 283 A HN 0.586 nan 8.150 nan 0.000 0.443 284 R N -0.214 120.246 120.500 -0.067 0.000 2.081 284 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 284 R C 1.887 178.153 176.300 -0.058 0.000 1.131 284 R CA 1.818 57.872 56.100 -0.076 0.000 0.960 284 R CB -0.414 29.837 30.300 -0.081 0.000 0.856 284 R HN 0.529 nan 8.270 nan 0.000 0.436 285 I N 0.780 121.316 120.570 -0.056 0.000 2.202 285 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 285 I C 2.230 178.330 176.117 -0.028 0.000 1.091 285 I CA 0.868 62.140 61.300 -0.048 0.000 1.368 285 I CB -0.175 37.785 38.000 -0.066 0.000 1.058 285 I HN 0.208 nan 8.210 nan 0.000 0.410 286 I N 0.958 121.515 120.570 -0.022 0.000 2.286 286 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 286 I C 2.763 178.900 176.117 0.033 0.000 1.115 286 I CA 1.585 62.887 61.300 0.003 0.000 1.392 286 I CB -1.299 36.703 38.000 0.004 0.000 1.065 286 I HN 0.197 nan 8.210 nan 0.000 0.418 287 A N 0.369 123.210 122.820 0.035 0.000 2.015 287 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 287 A C 2.160 179.788 177.584 0.073 0.000 1.163 287 A CA 1.127 53.217 52.037 0.088 0.000 0.646 287 A CB -0.490 18.511 19.000 0.001 0.000 0.806 287 A HN 0.475 nan 8.150 nan 0.000 0.448 288 E N -0.695 119.520 120.200 0.024 0.000 2.153 288 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 288 E C 1.798 178.417 176.600 0.031 0.000 0.988 288 E CA 0.888 57.300 56.400 0.019 0.000 0.811 288 E CB -0.244 29.455 29.700 -0.003 0.000 0.746 288 E HN 0.609 nan 8.360 nan 0.000 0.466 289 G N 0.579 109.397 108.800 0.030 0.000 3.042 289 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 289 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 289 G C 0.734 175.654 174.900 0.033 0.000 1.166 289 G CA -0.273 44.842 45.100 0.025 0.000 0.767 289 G HN -0.044 nan 8.290 nan 0.000 0.546 290 L N 0.000 121.256 121.223 0.055 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.871 54.840 0.052 0.000 0.813 290 L CB 0.000 42.117 42.059 0.096 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502