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 3fdk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TAQTVTGAVA AAQLGATLPH EHVIFGYPGY AGDVTLGPFD HAAALASCTE DATA SEQUENCE TARALLARGI QTVVDATPND CGRNPAFLRE VSEATGLQIL CATGFYYEGE DATA SEQUENCE GATTYFKFRA SLGDAESEIY EMMRTEVTEG IAGTGIRAGV IXLASSRDAI DATA SEQUENCE TPYEQLFFRA AARVQRETGV PIITHTQEGQ QGPQQAELLT SLGADPARIM DATA SEQUENCE IGHMDGNTDP AYHRETLRHG VSIAFDRIGL QGMVGTPTDA ERLSVLTTLL DATA SEQUENCE GEGYADRLLL SHDSIWHWLG RPPAIPEAAL PAVKDWHPLH ISDDILPDLR DATA SEQUENCE RRGITEEQVG QMTVGNPARL FG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.724 174.700 0.039 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.881 68.868 0.021 0.000 0.612 3 A N 3.640 126.487 122.820 0.046 0.000 2.306 3 A HA 0.798 5.118 4.320 -0.000 0.000 0.314 3 A C -0.066 177.537 177.584 0.032 0.000 1.164 3 A CA -0.539 51.533 52.037 0.057 0.000 0.822 3 A CB 1.310 20.355 19.000 0.074 0.000 1.130 3 A HN 0.715 nan 8.150 nan 0.000 0.496 4 Q N 1.281 121.097 119.800 0.027 0.000 2.340 4 Q HA 0.492 4.832 4.340 -0.000 0.000 0.259 4 Q C 0.171 176.166 176.000 -0.008 0.000 0.964 4 Q CA 0.038 55.846 55.803 0.009 0.000 0.900 4 Q CB 0.902 29.646 28.738 0.010 0.000 1.228 4 Q HN 0.889 nan 8.270 nan 0.000 0.449 5 T N -1.195 113.349 114.554 -0.016 0.000 2.937 5 T HA 0.375 4.725 4.350 -0.000 0.000 0.283 5 T C 1.015 175.695 174.700 -0.033 0.000 1.012 5 T CA -0.227 61.853 62.100 -0.034 0.000 0.997 5 T CB 0.732 69.579 68.868 -0.035 0.000 1.136 5 T HN 0.495 nan 8.240 nan 0.000 0.551 6 V N -1.112 118.775 119.914 -0.044 0.000 3.241 6 V HA 0.092 4.212 4.120 -0.000 0.000 0.269 6 V C 1.641 177.716 176.094 -0.031 0.000 1.151 6 V CA 1.580 63.856 62.300 -0.040 0.000 1.158 6 V CB -1.972 29.819 31.823 -0.053 0.000 0.764 6 V HN 1.107 nan 8.190 nan 0.000 0.508 7 T N -2.825 111.712 114.554 -0.028 0.000 3.132 7 T HA 0.646 4.996 4.350 -0.000 0.000 0.274 7 T C 0.725 175.417 174.700 -0.014 0.000 1.011 7 T CA 0.365 62.453 62.100 -0.021 0.000 0.899 7 T CB 0.120 68.974 68.868 -0.023 0.000 1.089 7 T HN 1.719 nan 8.240 nan 0.000 0.543 8 G N 0.790 109.582 108.800 -0.012 0.000 2.408 8 G HA2 0.415 4.375 3.960 -0.000 0.000 0.682 8 G HA3 0.415 4.375 3.960 -0.000 0.000 0.682 8 G C -0.517 174.380 174.900 -0.004 0.000 1.303 8 G CA -0.564 44.532 45.100 -0.007 0.000 0.966 8 G HN 0.916 nan 8.290 nan 0.000 0.560 9 A N -0.902 121.918 122.820 0.001 0.000 2.388 9 A HA 0.837 5.157 4.320 -0.000 0.000 0.257 9 A C 0.714 178.302 177.584 0.007 0.000 1.095 9 A CA 0.437 52.477 52.037 0.006 0.000 0.791 9 A CB 0.633 19.638 19.000 0.008 0.000 1.029 9 A HN 2.370 nan 8.150 nan 0.000 0.489 10 V N -0.271 119.650 119.914 0.011 0.000 2.789 10 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 10 V C 0.267 176.373 176.094 0.019 0.000 1.073 10 V CA -0.549 61.758 62.300 0.012 0.000 0.921 10 V CB 0.932 32.761 31.823 0.010 0.000 1.009 10 V HN 1.714 nan 8.190 nan 0.000 0.426 11 A N 3.284 126.115 122.820 0.018 0.000 2.498 11 A HA 0.645 4.965 4.320 -0.000 0.000 0.239 11 A C 1.694 179.295 177.584 0.028 0.000 1.068 11 A CA 0.359 52.408 52.037 0.021 0.000 0.766 11 A CB 0.399 19.409 19.000 0.017 0.000 1.003 11 A HN 2.239 nan 8.150 nan 0.000 0.497 12 A N 2.286 125.126 122.820 0.033 0.000 1.948 12 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 12 A C 2.294 179.901 177.584 0.038 0.000 1.177 12 A CA 2.443 54.505 52.037 0.043 0.000 0.636 12 A CB -0.927 18.096 19.000 0.039 0.000 0.815 12 A HN 1.807 nan 8.150 nan 0.000 0.449 13 A N -1.019 121.818 122.820 0.028 0.000 2.067 13 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 13 A C 1.986 179.585 177.584 0.024 0.000 1.158 13 A CA 1.462 53.514 52.037 0.024 0.000 0.661 13 A CB -0.387 18.624 19.000 0.018 0.000 0.801 13 A HN 0.698 nan 8.150 nan 0.000 0.452 14 Q N -0.646 119.168 119.800 0.024 0.000 2.424 14 Q HA 0.187 4.527 4.340 -0.000 0.000 0.204 14 Q C 1.692 177.706 176.000 0.023 0.000 0.933 14 Q CA 0.161 55.976 55.803 0.020 0.000 0.929 14 Q CB -0.099 28.649 28.738 0.016 0.000 1.037 14 Q HN 0.660 nan 8.270 nan 0.000 0.511 15 L N 0.156 121.399 121.223 0.033 0.000 2.012 15 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 15 L C 1.409 178.301 176.870 0.036 0.000 1.073 15 L CA 1.169 56.032 54.840 0.038 0.000 0.748 15 L CB -1.136 40.962 42.059 0.064 0.000 0.891 15 L HN 0.411 nan 8.230 nan 0.000 0.431 16 G N -0.627 108.196 108.800 0.039 0.000 2.601 16 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 16 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 16 G C 0.041 174.967 174.900 0.043 0.000 1.294 16 G CA -0.315 44.806 45.100 0.035 0.000 0.912 16 G HN 0.669 nan 8.290 nan 0.000 0.574 17 A N -0.286 122.556 122.820 0.038 0.000 2.524 17 A HA 0.583 4.903 4.320 -0.000 0.000 0.250 17 A C 0.713 178.326 177.584 0.048 0.000 1.078 17 A CA 1.677 53.740 52.037 0.043 0.000 0.761 17 A CB -0.080 18.943 19.000 0.037 0.000 1.012 17 A HN 1.581 nan 8.150 nan 0.000 0.500 18 T N 3.091 117.680 114.554 0.058 0.000 2.876 18 T HA 0.519 4.869 4.350 -0.000 0.000 0.289 18 T C -0.439 174.296 174.700 0.058 0.000 1.014 18 T CA -0.350 61.780 62.100 0.049 0.000 0.986 18 T CB 1.069 69.969 68.868 0.054 0.000 1.021 18 T HN 0.462 nan 8.240 nan 0.000 0.458 19 L N 5.061 126.314 121.223 0.050 0.000 2.264 19 L HA 0.323 4.663 4.340 -0.000 0.000 0.287 19 L C -1.292 175.587 176.870 0.015 0.000 1.039 19 L CA -2.107 52.777 54.840 0.075 0.000 0.829 19 L CB 1.756 43.906 42.059 0.152 0.000 1.211 19 L HN 0.449 nan 8.230 nan 0.000 0.427 20 P HA -0.109 nan 4.420 nan 0.000 0.237 20 P C -0.037 177.276 177.300 0.020 0.000 1.178 20 P CA 0.923 64.013 63.100 -0.017 0.000 0.766 20 P CB 0.109 31.953 31.700 0.239 0.000 0.876 21 H N -0.686 118.363 119.070 -0.035 0.000 3.221 21 H HA 0.303 4.859 4.556 -0.000 0.000 0.324 21 H C -0.721 174.558 175.328 -0.082 0.000 1.212 21 H CA -0.393 55.617 56.048 -0.063 0.000 1.624 21 H CB 0.786 30.572 29.762 0.038 0.000 1.899 21 H HN -0.212 nan 8.280 nan 0.000 0.538 22 E N 2.497 122.594 120.200 -0.172 0.000 2.456 22 E HA 0.296 4.646 4.350 -0.000 0.000 0.276 22 E C -1.015 175.211 176.600 -0.624 0.000 0.981 22 E CA -0.952 55.344 56.400 -0.172 0.000 0.814 22 E CB 1.989 31.692 29.700 0.006 0.000 1.382 22 E HN 0.565 nan 8.360 nan 0.000 0.459 23 H N 0.706 119.601 119.070 -0.292 0.000 2.970 23 H HA 0.220 4.776 4.556 0.000 0.000 0.315 23 H C 0.966 175.861 175.328 -0.723 0.000 0.992 23 H CA -0.228 55.578 56.048 -0.403 0.000 1.363 23 H CB 1.268 30.858 29.762 -0.286 0.000 1.532 23 H HN 0.127 nan 8.280 nan 0.000 0.514 24 V N 3.964 123.423 119.914 -0.758 0.000 2.237 24 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 24 V C 1.313 177.272 176.094 -0.224 0.000 1.046 24 V CA 1.737 63.533 62.300 -0.840 0.000 1.007 24 V CB -0.124 31.364 31.823 -0.558 0.000 0.638 24 V HN 0.637 nan 8.190 nan 0.000 0.445 25 I N -3.679 116.805 120.570 -0.144 0.000 2.785 25 I HA 0.739 4.909 4.170 -0.000 0.000 0.302 25 I C -1.154 174.846 176.117 -0.195 0.000 1.069 25 I CA -0.824 60.400 61.300 -0.127 0.000 1.045 25 I CB 2.380 40.266 38.000 -0.189 0.000 1.236 25 I HN 0.069 nan 8.210 nan 0.000 0.429 26 F N 2.530 122.176 119.950 -0.507 0.000 2.628 26 F HA 0.804 5.331 4.527 -0.000 0.000 0.309 26 F C -0.769 174.635 175.800 -0.660 0.000 1.108 26 F CA -0.208 57.398 58.000 -0.657 0.000 0.971 26 F CB 2.323 40.785 39.000 -0.897 0.000 1.279 26 F HN 0.795 nan 8.300 nan 0.000 0.441 27 G N 3.506 111.546 108.800 -1.266 0.000 2.719 27 G HA2 0.460 4.420 3.960 -0.000 0.000 0.298 27 G HA3 0.460 4.420 3.960 -0.000 0.000 0.298 27 G C -2.291 172.205 174.900 -0.675 0.000 1.433 27 G CA -0.568 43.987 45.100 -0.908 0.000 1.034 27 G HN 0.491 nan 8.290 nan 0.000 0.517 28 Y N 1.623 121.935 120.300 0.020 0.000 2.425 28 Y HA 0.272 4.822 4.550 -0.000 0.000 0.331 28 Y C -1.609 174.381 175.900 0.150 0.000 1.157 28 Y CA -1.572 56.594 58.100 0.110 0.000 1.372 28 Y CB 0.718 39.335 38.460 0.262 0.000 1.253 28 Y HN 0.296 nan 8.280 nan 0.000 0.536 29 P HA 0.028 nan 4.420 nan 0.000 0.260 29 P C 0.642 178.000 177.300 0.096 0.000 1.172 29 P CA 1.983 65.156 63.100 0.122 0.000 0.760 29 P CB 0.286 32.036 31.700 0.083 0.000 0.773 30 G N 3.043 111.825 108.800 -0.029 0.000 2.284 30 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.201 30 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.201 30 G C 0.842 175.690 174.900 -0.087 0.000 0.998 30 G CA 0.186 45.251 45.100 -0.058 0.000 0.651 30 G HN 0.548 nan 8.290 nan 0.000 0.489 31 Y N 0.678 120.987 120.300 0.016 0.000 2.256 31 Y HA 0.297 4.846 4.550 -0.000 0.000 0.288 31 Y C 2.610 178.507 175.900 -0.004 0.000 1.155 31 Y CA 1.570 59.683 58.100 0.021 0.000 1.203 31 Y CB -0.913 37.559 38.460 0.019 0.000 0.980 31 Y HN 0.537 nan 8.280 nan 0.000 0.530 32 A N 1.215 123.425 122.820 -1.016 0.000 2.015 32 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 32 A C 2.379 179.808 177.584 -0.258 0.000 1.163 32 A CA 1.219 52.867 52.037 -0.648 0.000 0.646 32 A CB -1.461 17.098 19.000 -0.736 0.000 0.806 32 A HN 0.636 nan 8.150 nan 0.000 0.448 33 G N -1.121 107.557 108.800 -0.205 0.000 2.650 33 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.214 33 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.214 33 G C 0.697 175.567 174.900 -0.049 0.000 1.136 33 G CA 0.969 46.006 45.100 -0.105 0.000 0.789 33 G HN 0.460 nan 8.290 nan 0.000 0.536 34 D N -0.238 120.148 120.400 -0.024 0.000 2.615 34 D HA 0.136 4.776 4.640 -0.000 0.000 0.236 34 D C 1.870 178.195 176.300 0.041 0.000 1.233 34 D CA -0.341 53.671 54.000 0.020 0.000 0.829 34 D CB 0.433 41.263 40.800 0.051 0.000 1.024 34 D HN -0.049 nan 8.370 nan 0.000 0.490 35 V N -0.296 119.631 119.914 0.022 0.000 2.490 35 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 35 V C 1.891 178.013 176.094 0.047 0.000 1.061 35 V CA 2.344 64.671 62.300 0.046 0.000 1.064 35 V CB -0.332 31.503 31.823 0.019 0.000 0.670 35 V HN 0.311 nan 8.190 nan 0.000 0.461 36 T N 0.804 115.375 114.554 0.028 0.000 2.708 36 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 36 T C 1.599 176.318 174.700 0.032 0.000 1.037 36 T CA 2.120 64.235 62.100 0.025 0.000 1.146 36 T CB -0.225 68.652 68.868 0.014 0.000 0.865 36 T HN 0.466 nan 8.240 nan 0.000 0.435 37 L N -0.272 120.971 121.223 0.034 0.000 2.616 37 L HA 0.356 4.696 4.340 -0.000 0.000 0.229 37 L C 1.581 178.480 176.870 0.048 0.000 1.110 37 L CA 0.011 54.871 54.840 0.034 0.000 0.884 37 L CB 0.360 42.434 42.059 0.025 0.000 1.115 37 L HN 0.243 nan 8.230 nan 0.000 0.481 38 G N 1.316 110.156 108.800 0.068 0.000 4.959 38 G HA2 0.283 4.243 3.960 -0.000 0.000 0.297 38 G HA3 0.283 4.243 3.960 -0.000 0.000 0.297 38 G C -2.605 172.374 174.900 0.132 0.000 1.351 38 G CA -0.554 44.603 45.100 0.095 0.000 1.016 38 G HN -0.085 nan 8.290 nan 0.000 0.592 39 P HA 0.213 nan 4.420 nan 0.000 0.274 39 P C -0.938 176.490 177.300 0.214 0.000 1.246 39 P CA -0.539 62.651 63.100 0.151 0.000 0.795 39 P CB 1.480 33.241 31.700 0.102 0.000 1.006 40 F N 1.879 121.870 119.950 0.070 0.000 2.413 40 F HA 0.175 4.703 4.527 0.000 0.000 0.359 40 F C 0.378 176.216 175.800 0.063 0.000 1.122 40 F CA -0.705 57.332 58.000 0.061 0.000 1.160 40 F CB -0.164 38.844 39.000 0.014 0.000 1.146 40 F HN 0.127 nan 8.300 nan 0.000 0.514 41 D N 5.564 125.755 120.400 -0.349 0.000 2.453 41 D HA -0.007 4.633 4.640 -0.000 0.000 0.223 41 D C 1.421 177.300 176.300 -0.702 0.000 1.183 41 D CA 0.323 54.128 54.000 -0.324 0.000 0.933 41 D CB -0.015 40.694 40.800 -0.152 0.000 1.038 41 D HN 0.712 nan 8.370 nan 0.000 0.513 42 H N 4.018 122.676 119.070 -0.686 0.000 2.289 42 H HA -0.208 4.348 4.556 -0.000 0.000 0.296 42 H C 1.370 176.539 175.328 -0.264 0.000 1.091 42 H CA 2.091 57.797 56.048 -0.569 0.000 1.274 42 H CB 0.212 29.925 29.762 -0.082 0.000 1.364 42 H HN 0.506 nan 8.280 nan 0.000 0.490 43 A N 1.119 123.963 122.820 0.041 0.000 1.902 43 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 43 A C 2.773 180.304 177.584 -0.088 0.000 1.181 43 A CA 2.090 54.152 52.037 0.041 0.000 0.623 43 A CB -1.107 17.921 19.000 0.046 0.000 0.818 43 A HN 0.599 nan 8.150 nan 0.000 0.443 44 A N -0.190 122.535 122.820 -0.158 0.000 1.877 44 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 44 A C 2.527 179.952 177.584 -0.265 0.000 1.186 44 A CA 2.128 54.074 52.037 -0.152 0.000 0.620 44 A CB -1.061 17.875 19.000 -0.107 0.000 0.822 44 A HN 1.049 nan 8.150 nan 0.000 0.443 45 A N -0.432 122.050 122.820 -0.563 0.000 1.877 45 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 45 A C 2.142 179.666 177.584 -0.101 0.000 1.186 45 A CA 1.789 53.378 52.037 -0.747 0.000 0.620 45 A CB -0.736 17.601 19.000 -1.106 0.000 0.822 45 A HN 0.711 nan 8.150 nan 0.000 0.443 46 L N -0.133 121.073 121.223 -0.029 0.000 2.012 46 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 46 L C 2.672 179.530 176.870 -0.019 0.000 1.073 46 L CA 2.351 57.195 54.840 0.008 0.000 0.748 46 L CB -0.889 41.129 42.059 -0.069 0.000 0.891 46 L HN 0.368 nan 8.230 nan 0.000 0.431 47 A N -1.720 121.079 122.820 -0.034 0.000 1.877 47 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 47 A C 2.527 180.104 177.584 -0.012 0.000 1.186 47 A CA 2.017 54.040 52.037 -0.023 0.000 0.620 47 A CB -1.225 17.760 19.000 -0.025 0.000 0.822 47 A HN 0.533 nan 8.150 nan 0.000 0.443 48 S N -1.155 114.542 115.700 -0.004 0.000 2.356 48 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 48 S C 2.003 176.636 174.600 0.055 0.000 1.032 48 S CA 1.653 59.869 58.200 0.028 0.000 1.005 48 S CB -0.780 62.471 63.200 0.085 0.000 0.867 48 S HN 0.661 nan 8.310 nan 0.000 0.449 49 C N 1.623 121.009 119.300 0.143 0.000 2.440 49 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 49 C C 3.091 178.171 174.990 0.150 0.000 1.295 49 C CA 1.388 60.579 59.018 0.288 0.000 1.738 49 C CB -1.744 26.247 27.740 0.419 0.000 1.987 49 C HN 0.885 nan 8.230 nan 0.000 0.492 50 T N -0.161 114.421 114.554 0.047 0.000 2.867 50 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 50 T C 1.589 176.268 174.700 -0.034 0.000 1.057 50 T CA 1.730 63.831 62.100 0.001 0.000 1.136 50 T CB -0.449 68.403 68.868 -0.027 0.000 0.874 50 T HN 0.764 nan 8.240 nan 0.000 0.466 51 E N 1.080 121.249 120.200 -0.052 0.000 2.072 51 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 51 E C 2.085 178.593 176.600 -0.154 0.000 0.985 51 E CA 1.536 57.886 56.400 -0.084 0.000 0.801 51 E CB -0.432 29.224 29.700 -0.074 0.000 0.750 51 E HN 0.497 nan 8.360 nan 0.000 0.452 52 T N 0.578 114.984 114.554 -0.246 0.000 2.777 52 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 52 T C 1.843 176.270 174.700 -0.455 0.000 1.040 52 T CA 1.151 62.958 62.100 -0.489 0.000 1.141 52 T CB -0.299 67.995 68.868 -0.957 0.000 0.868 52 T HN 0.374 nan 8.240 nan 0.000 0.444 53 A N 2.002 124.660 122.820 -0.269 0.000 1.883 53 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 53 A C 2.370 179.915 177.584 -0.065 0.000 1.186 53 A CA 1.491 53.492 52.037 -0.060 0.000 0.624 53 A CB -0.509 18.542 19.000 0.086 0.000 0.822 53 A HN 0.403 nan 8.150 nan 0.000 0.444 54 R N -0.704 119.753 120.500 -0.072 0.000 2.120 54 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 54 R C 2.429 178.688 176.300 -0.068 0.000 1.123 54 R CA 1.065 57.131 56.100 -0.056 0.000 0.975 54 R CB -0.429 29.842 30.300 -0.050 0.000 0.866 54 R HN 0.532 nan 8.270 nan 0.000 0.446 55 A N 1.180 123.935 122.820 -0.108 0.000 1.930 55 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 55 A C 2.143 179.679 177.584 -0.080 0.000 1.175 55 A CA 1.025 53.000 52.037 -0.103 0.000 0.627 55 A CB -0.387 18.524 19.000 -0.147 0.000 0.815 55 A HN 0.158 nan 8.150 nan 0.000 0.443 56 L N -0.700 120.467 121.223 -0.094 0.000 2.027 56 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 56 L C 2.513 179.378 176.870 -0.008 0.000 1.074 56 L CA 1.017 55.833 54.840 -0.039 0.000 0.745 56 L CB -0.561 41.487 42.059 -0.017 0.000 0.898 56 L HN 0.356 nan 8.230 nan 0.000 0.433 57 L N -0.227 120.990 121.223 -0.010 0.000 2.127 57 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 57 L C 2.776 179.644 176.870 -0.004 0.000 1.089 57 L CA 1.097 55.937 54.840 -0.001 0.000 0.757 57 L CB -0.705 41.352 42.059 -0.003 0.000 0.899 57 L HN 0.276 nan 8.230 nan 0.000 0.434 58 A N -0.055 122.757 122.820 -0.013 0.000 2.015 58 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 58 A C 2.206 179.788 177.584 -0.003 0.000 1.163 58 A CA 1.062 53.093 52.037 -0.011 0.000 0.646 58 A CB -0.318 18.671 19.000 -0.020 0.000 0.806 58 A HN 0.355 nan 8.150 nan 0.000 0.448 59 R N -1.499 119.002 120.500 0.002 0.000 2.334 59 R HA 0.251 4.591 4.340 -0.000 0.000 0.220 59 R C 1.231 177.541 176.300 0.018 0.000 0.917 59 R CA 0.541 56.648 56.100 0.012 0.000 1.073 59 R CB 0.070 30.382 30.300 0.020 0.000 1.056 59 R HN 0.630 nan 8.270 nan 0.000 0.506 60 G N 1.080 109.889 108.800 0.015 0.000 2.195 60 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 60 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 60 G C 0.236 175.151 174.900 0.024 0.000 0.984 60 G CA -0.438 44.672 45.100 0.018 0.000 0.633 60 G HN 0.238 nan 8.290 nan 0.000 0.525 61 I N 1.436 122.025 120.570 0.031 0.000 2.436 61 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 61 I C 1.447 177.587 176.117 0.037 0.000 1.083 61 I CA 0.210 61.535 61.300 0.042 0.000 1.372 61 I CB 1.210 39.246 38.000 0.061 0.000 1.408 61 I HN 0.209 nan 8.210 nan 0.000 0.516 62 Q N 3.226 123.045 119.800 0.033 0.000 2.352 62 Q HA 0.159 4.499 4.340 -0.000 0.000 0.212 62 Q C -0.280 175.734 176.000 0.023 0.000 0.888 62 Q CA 0.479 56.298 55.803 0.026 0.000 0.934 62 Q CB 0.850 29.600 28.738 0.020 0.000 1.093 62 Q HN 0.648 nan 8.270 nan 0.000 0.523 63 T N 0.057 114.625 114.554 0.024 0.000 2.933 63 T HA 0.538 4.888 4.350 -0.000 0.000 0.305 63 T C -1.166 173.531 174.700 -0.006 0.000 1.092 63 T CA -0.522 61.578 62.100 -0.000 0.000 1.008 63 T CB 2.369 71.225 68.868 -0.020 0.000 1.102 63 T HN -0.236 nan 8.240 nan 0.000 0.469 64 V N 2.522 122.415 119.914 -0.035 0.000 2.709 64 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 64 V C -0.506 175.482 176.094 -0.177 0.000 1.062 64 V CA -0.814 61.453 62.300 -0.055 0.000 0.901 64 V CB 2.213 34.049 31.823 0.022 0.000 1.003 64 V HN 0.741 nan 8.190 nan 0.000 0.425 65 V N 3.795 123.557 119.914 -0.253 0.000 2.333 65 V HA 0.278 4.398 4.120 -0.000 0.000 0.274 65 V C 0.112 176.006 176.094 -0.333 0.000 1.028 65 V CA -0.387 61.698 62.300 -0.358 0.000 0.851 65 V CB 1.330 32.813 31.823 -0.566 0.000 1.000 65 V HN 0.900 nan 8.190 nan 0.000 0.456 66 D N 4.655 124.865 120.400 -0.316 0.000 2.325 66 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 66 D C 0.682 176.772 176.300 -0.350 0.000 1.196 66 D CA -0.125 53.660 54.000 -0.358 0.000 0.866 66 D CB 2.002 42.629 40.800 -0.289 0.000 1.101 66 D HN 0.598 nan 8.370 nan 0.000 0.476 67 A N 3.483 125.977 122.820 -0.544 0.000 2.307 67 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 67 A C 0.868 178.426 177.584 -0.044 0.000 1.228 67 A CA -0.198 51.566 52.037 -0.456 0.000 0.857 67 A CB -0.121 18.222 19.000 -1.094 0.000 0.897 67 A HN 0.519 nan 8.150 nan 0.000 0.495 68 T N 3.604 118.209 114.554 0.085 0.000 2.792 68 T HA 0.273 4.623 4.350 -0.000 0.000 0.286 68 T C -2.463 172.236 174.700 -0.000 0.000 0.970 68 T CA -0.350 61.861 62.100 0.184 0.000 1.187 68 T CB 0.367 69.283 68.868 0.081 0.000 0.915 68 T HN 0.205 nan 8.240 nan 0.000 0.529 69 P HA 0.201 nan 4.420 nan 0.000 0.272 69 P C 0.716 177.884 177.300 -0.220 0.000 1.230 69 P CA -0.560 62.487 63.100 -0.087 0.000 0.788 69 P CB 0.531 32.203 31.700 -0.046 0.000 0.949 70 N N 1.141 119.683 118.700 -0.262 0.000 2.192 70 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 70 N C 0.837 176.069 175.510 -0.464 0.000 1.013 70 N CA 1.459 54.308 53.050 -0.334 0.000 0.863 70 N CB -0.614 37.678 38.487 -0.325 0.000 0.990 70 N HN 0.563 nan 8.380 nan 0.000 0.430 71 D N -1.529 118.500 120.400 -0.618 0.000 2.340 71 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 71 D C -0.098 176.021 176.300 -0.301 0.000 1.081 71 D CA -0.092 53.635 54.000 -0.456 0.000 0.842 71 D CB -0.703 39.808 40.800 -0.481 0.000 0.934 71 D HN 0.111 nan 8.370 nan 0.000 0.511 72 C N 0.422 119.478 119.300 -0.408 0.000 2.557 72 C HA 0.699 5.159 4.460 -0.000 0.000 0.281 72 C C 1.641 176.191 174.990 -0.734 0.000 1.490 72 C CA -0.119 58.496 59.018 -0.670 0.000 1.771 72 C CB -0.541 26.549 27.740 -1.082 0.000 2.887 72 C HN 0.584 nan 8.230 nan 0.000 0.527 73 G N 1.563 110.136 108.800 -0.378 0.000 2.175 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 73 G C 0.398 175.104 174.900 -0.323 0.000 0.982 73 G CA 0.059 44.923 45.100 -0.393 0.000 0.641 73 G HN 0.645 nan 8.290 nan 0.000 0.527 74 R N 0.652 120.991 120.500 -0.269 0.000 2.500 74 R HA 0.107 4.447 4.340 -0.000 0.000 0.281 74 R C -0.437 175.773 176.300 -0.150 0.000 0.953 74 R CA 0.994 56.983 56.100 -0.184 0.000 1.108 74 R CB 0.036 30.249 30.300 -0.146 0.000 0.901 74 R HN 0.235 nan 8.270 nan 0.000 0.410 75 N N 6.209 124.842 118.700 -0.113 0.000 2.653 75 N HA 0.156 4.896 4.740 -0.000 0.000 0.261 75 N C -2.215 173.298 175.510 0.006 0.000 1.216 75 N CA -1.674 51.338 53.050 -0.064 0.000 0.784 75 N CB 1.651 40.073 38.487 -0.108 0.000 1.327 75 N HN 0.362 nan 8.380 nan 0.000 0.539 76 P HA -0.128 nan 4.420 nan 0.000 0.215 76 P C 1.135 178.446 177.300 0.018 0.000 1.153 76 P CA 1.046 64.143 63.100 -0.006 0.000 0.853 76 P CB 0.372 32.064 31.700 -0.014 0.000 0.788 77 A N -0.201 122.646 122.820 0.044 0.000 1.883 77 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 77 A C 2.205 179.848 177.584 0.099 0.000 1.186 77 A CA 1.660 53.736 52.037 0.065 0.000 0.624 77 A CB -1.885 17.166 19.000 0.084 0.000 0.822 77 A HN 0.142 nan 8.150 nan 0.000 0.444 78 F N 0.630 120.583 119.950 0.005 0.000 2.102 78 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 78 F C 1.995 177.784 175.800 -0.017 0.000 1.105 78 F CA 1.715 59.726 58.000 0.019 0.000 1.239 78 F CB -0.344 38.648 39.000 -0.014 0.000 0.991 78 F HN 0.142 nan 8.300 nan 0.000 0.474 79 L N -0.026 121.180 121.223 -0.028 0.000 2.042 79 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 79 L C 2.746 179.520 176.870 -0.161 0.000 1.076 79 L CA 1.752 56.511 54.840 -0.135 0.000 0.749 79 L CB -0.820 41.189 42.059 -0.083 0.000 0.893 79 L HN 0.138 nan 8.230 nan 0.000 0.432 80 R N 0.536 120.975 120.500 -0.101 0.000 2.096 80 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 80 R C 2.150 178.385 176.300 -0.109 0.000 1.127 80 R CA 1.840 57.891 56.100 -0.081 0.000 0.968 80 R CB -0.115 30.161 30.300 -0.041 0.000 0.861 80 R HN 0.406 nan 8.270 nan 0.000 0.440 81 E N -0.267 119.841 120.200 -0.152 0.000 2.051 81 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 81 E C 1.875 178.342 176.600 -0.222 0.000 0.991 81 E CA 1.469 57.769 56.400 -0.165 0.000 0.799 81 E CB 0.134 29.734 29.700 -0.166 0.000 0.748 81 E HN 0.183 nan 8.360 nan 0.000 0.449 82 V N 0.437 120.138 119.914 -0.354 0.000 2.490 82 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 82 V C 2.376 178.399 176.094 -0.118 0.000 1.061 82 V CA 1.815 63.957 62.300 -0.263 0.000 1.064 82 V CB -0.391 31.255 31.823 -0.294 0.000 0.670 82 V HN 0.287 nan 8.190 nan 0.000 0.461 83 S N -0.244 115.391 115.700 -0.108 0.000 2.371 83 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 83 S C 1.917 176.490 174.600 -0.046 0.000 1.029 83 S CA 1.500 59.665 58.200 -0.059 0.000 0.978 83 S CB -0.185 62.979 63.200 -0.059 0.000 0.833 83 S HN 0.731 nan 8.310 nan 0.000 0.466 84 E N 0.735 120.903 120.200 -0.053 0.000 2.268 84 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 84 E C 2.044 178.623 176.600 -0.034 0.000 0.995 84 E CA 0.836 57.214 56.400 -0.037 0.000 0.836 84 E CB -0.180 29.500 29.700 -0.034 0.000 0.763 84 E HN 0.621 nan 8.360 nan 0.000 0.491 85 A N 0.975 123.768 122.820 -0.045 0.000 2.169 85 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 85 A C 2.115 179.682 177.584 -0.028 0.000 1.153 85 A CA 1.394 53.409 52.037 -0.037 0.000 0.756 85 A CB -0.121 18.849 19.000 -0.050 0.000 0.813 85 A HN 0.322 nan 8.150 nan 0.000 0.471 86 T N -7.082 107.457 114.554 -0.025 0.000 2.966 86 T HA 0.433 4.783 4.350 -0.000 0.000 0.254 86 T C 1.405 176.100 174.700 -0.009 0.000 0.961 86 T CA 1.068 63.160 62.100 -0.015 0.000 0.915 86 T CB 0.359 69.223 68.868 -0.007 0.000 1.186 86 T HN 1.589 nan 8.240 nan 0.000 0.505 87 G N 1.441 110.235 108.800 -0.010 0.000 2.175 87 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 87 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 87 G C -0.122 174.778 174.900 -0.001 0.000 0.982 87 G CA 0.025 45.121 45.100 -0.007 0.000 0.641 87 G HN 0.798 nan 8.290 nan 0.000 0.527 88 L N 1.714 122.941 121.223 0.007 0.000 2.410 88 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 88 L C 0.627 177.500 176.870 0.006 0.000 1.152 88 L CA 0.025 54.878 54.840 0.022 0.000 0.855 88 L CB 0.563 42.657 42.059 0.058 0.000 1.129 88 L HN 0.358 nan 8.230 nan 0.000 0.463 89 Q N 5.959 125.760 119.800 0.001 0.000 2.267 89 Q HA 0.536 4.876 4.340 -0.000 0.000 0.255 89 Q C -1.076 174.902 176.000 -0.036 0.000 0.923 89 Q CA 0.045 55.837 55.803 -0.018 0.000 0.925 89 Q CB 1.540 30.269 28.738 -0.015 0.000 1.195 89 Q HN 0.604 nan 8.270 nan 0.000 0.417 90 I N 3.098 123.632 120.570 -0.059 0.000 2.499 90 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 90 I C -1.165 174.887 176.117 -0.109 0.000 1.048 90 I CA -0.938 60.304 61.300 -0.097 0.000 1.062 90 I CB 1.434 39.365 38.000 -0.114 0.000 1.238 90 I HN 0.311 nan 8.210 nan 0.000 0.426 91 L N 6.012 127.147 121.223 -0.145 0.000 2.322 91 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 91 L C 0.075 176.855 176.870 -0.149 0.000 1.036 91 L CA -0.222 54.536 54.840 -0.137 0.000 0.807 91 L CB 1.490 43.443 42.059 -0.177 0.000 1.226 91 L HN 0.785 nan 8.230 nan 0.000 0.433 92 C N 0.394 119.628 119.300 -0.109 0.000 2.630 92 C HA 1.017 5.477 4.460 -0.000 0.000 0.346 92 C C 0.214 175.155 174.990 -0.081 0.000 1.245 92 C CA -0.749 58.204 59.018 -0.108 0.000 1.804 92 C CB 1.137 28.827 27.740 -0.084 0.000 2.279 92 C HN 0.984 nan 8.230 nan 0.000 0.498 93 A N 0.334 123.111 122.820 -0.072 0.000 2.309 93 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 93 A C -0.217 177.361 177.584 -0.009 0.000 1.134 93 A CA -0.276 51.738 52.037 -0.038 0.000 0.866 93 A CB 1.201 20.175 19.000 -0.044 0.000 1.329 93 A HN 1.421 nan 8.150 nan 0.000 0.477 94 T N -1.049 113.518 114.554 0.022 0.000 2.879 94 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 94 T C -0.355 174.405 174.700 0.101 0.000 0.993 94 T CA 0.515 62.651 62.100 0.060 0.000 0.975 94 T CB 0.752 69.657 68.868 0.061 0.000 0.981 94 T HN 2.395 nan 8.240 nan 0.000 0.439 95 G N 3.066 111.965 108.800 0.165 0.000 2.350 95 G HA2 0.385 4.345 3.960 -0.000 0.000 0.304 95 G HA3 0.385 4.345 3.960 -0.000 0.000 0.304 95 G C -2.129 172.915 174.900 0.239 0.000 1.421 95 G CA -0.872 44.366 45.100 0.229 0.000 0.934 95 G HN 0.573 nan 8.290 nan 0.000 0.632 96 F N -0.308 119.512 119.950 -0.216 0.000 2.483 96 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 96 F C 0.469 176.202 175.800 -0.112 0.000 1.064 96 F CA -0.942 56.919 58.000 -0.231 0.000 0.986 96 F CB 1.497 40.198 39.000 -0.499 0.000 1.218 96 F HN 0.559 nan 8.300 nan 0.000 0.484 97 Y N 1.514 121.833 120.300 0.031 0.000 2.281 97 Y HA 0.179 4.729 4.550 -0.000 0.000 0.337 97 Y C 0.051 176.053 175.900 0.170 0.000 1.304 97 Y CA -1.381 56.772 58.100 0.089 0.000 1.465 97 Y CB 0.202 38.708 38.460 0.076 0.000 1.350 97 Y HN 0.514 nan 8.280 nan 0.000 0.575 98 Y N 0.152 120.270 120.300 -0.304 0.000 2.426 98 Y HA 0.122 4.672 4.550 -0.000 0.000 0.344 98 Y C 1.481 177.405 175.900 0.039 0.000 1.256 98 Y CA -0.092 57.940 58.100 -0.114 0.000 1.451 98 Y CB 0.363 38.690 38.460 -0.223 0.000 1.342 98 Y HN 0.783 nan 8.280 nan 0.000 0.600 99 E N 1.908 122.198 120.200 0.150 0.000 2.171 99 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 99 E C 2.128 178.565 176.600 -0.271 0.000 0.997 99 E CA 1.372 57.742 56.400 -0.049 0.000 0.810 99 E CB -0.503 29.239 29.700 0.071 0.000 0.738 99 E HN 1.117 nan 8.360 nan 0.000 0.467 100 G N 0.111 108.625 108.800 -0.476 0.000 2.448 100 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 100 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 100 G C 1.118 175.704 174.900 -0.524 0.000 1.127 100 G CA 0.895 45.730 45.100 -0.442 0.000 0.766 100 G HN 0.324 nan 8.290 nan 0.000 0.552 101 E N -0.881 118.823 120.200 -0.828 0.000 2.639 101 E HA 0.197 4.547 4.350 -0.000 0.000 0.225 101 E C 1.352 177.984 176.600 0.054 0.000 0.921 101 E CA -0.174 56.085 56.400 -0.234 0.000 1.184 101 E CB 1.035 30.763 29.700 0.046 0.000 1.160 101 E HN 0.279 nan 8.360 nan 0.000 0.547 102 G N 1.126 109.927 108.800 0.002 0.000 2.621 102 G HA2 0.395 4.355 3.960 -0.000 0.000 0.271 102 G HA3 0.395 4.355 3.960 -0.000 0.000 0.271 102 G C -0.175 174.801 174.900 0.127 0.000 1.236 102 G CA -0.196 45.016 45.100 0.185 0.000 0.958 102 G HN 0.142 nan 8.290 nan 0.000 0.512 103 A N 0.034 122.966 122.820 0.186 0.000 2.923 103 A HA 0.473 4.793 4.320 -0.000 0.000 0.306 103 A C 1.411 179.185 177.584 0.315 0.000 1.542 103 A CA 0.317 52.460 52.037 0.176 0.000 1.225 103 A CB -0.379 18.701 19.000 0.134 0.000 1.147 103 A HN 0.953 nan 8.150 nan 0.000 0.542 104 T N -1.629 113.020 114.554 0.158 0.000 3.067 104 T HA -0.077 4.273 4.350 -0.000 0.000 0.257 104 T C 1.608 176.394 174.700 0.143 0.000 1.105 104 T CA 1.537 63.674 62.100 0.062 0.000 1.104 104 T CB -0.418 68.171 68.868 -0.464 0.000 0.925 104 T HN 0.369 nan 8.240 nan 0.000 0.498 105 T N 1.155 115.793 114.554 0.141 0.000 2.665 105 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 105 T C 1.339 176.180 174.700 0.234 0.000 1.035 105 T CA 1.757 63.942 62.100 0.142 0.000 1.151 105 T CB -0.674 68.245 68.868 0.085 0.000 0.862 105 T HN 0.528 nan 8.240 nan 0.000 0.438 106 Y N 0.949 121.334 120.300 0.141 0.000 2.049 106 Y HA -0.154 4.396 4.550 -0.000 0.000 0.277 106 Y C 1.921 177.875 175.900 0.089 0.000 1.143 106 Y CA 1.190 59.337 58.100 0.078 0.000 1.115 106 Y CB -0.732 37.717 38.460 -0.018 0.000 0.975 106 Y HN 0.239 nan 8.280 nan 0.000 0.487 107 F N 0.166 120.257 119.950 0.234 0.000 2.502 107 F HA -0.064 4.463 4.527 0.000 0.000 0.298 107 F C 2.193 178.086 175.800 0.155 0.000 1.111 107 F CA 0.853 58.892 58.000 0.065 0.000 1.445 107 F CB -0.090 38.969 39.000 0.099 0.000 1.081 107 F HN -0.001 nan 8.300 nan 0.000 0.558 108 K N -0.558 120.096 120.400 0.423 0.000 2.155 108 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 108 K C 1.880 178.598 176.600 0.197 0.000 1.052 108 K CA 1.085 57.557 56.287 0.309 0.000 0.948 108 K CB -0.269 32.352 32.500 0.201 0.000 0.728 108 K HN 0.208 nan 8.250 nan 0.000 0.448 109 F N 2.225 122.182 119.950 0.012 0.000 2.128 109 F HA -0.110 4.417 4.527 0.000 0.000 0.295 109 F C 2.044 177.788 175.800 -0.093 0.000 1.100 109 F CA 1.242 59.211 58.000 -0.052 0.000 1.260 109 F CB 0.033 38.981 39.000 -0.087 0.000 1.009 109 F HN -0.164 nan 8.300 nan 0.000 0.476 110 R N 0.865 121.193 120.500 -0.288 0.000 2.105 110 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 110 R C 2.327 178.495 176.300 -0.221 0.000 1.135 110 R CA 1.243 57.125 56.100 -0.365 0.000 0.967 110 R CB -1.736 28.397 30.300 -0.278 0.000 0.861 110 R HN 0.423 nan 8.270 nan 0.000 0.442 111 A N 1.033 123.802 122.820 -0.085 0.000 2.067 111 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 111 A C 2.210 179.742 177.584 -0.087 0.000 1.158 111 A CA 1.692 53.696 52.037 -0.056 0.000 0.661 111 A CB -0.321 18.692 19.000 0.021 0.000 0.801 111 A HN 0.457 nan 8.150 nan 0.000 0.452 112 S N -1.536 114.083 115.700 -0.136 0.000 2.478 112 S HA 0.142 4.612 4.470 -0.000 0.000 0.222 112 S C 1.194 175.681 174.600 -0.187 0.000 1.008 112 S CA 0.669 58.793 58.200 -0.126 0.000 0.928 112 S CB -0.153 62.997 63.200 -0.083 0.000 0.781 112 S HN 0.210 nan 8.310 nan 0.000 0.518 113 L N 1.092 122.130 121.223 -0.308 0.000 2.616 113 L HA 0.566 4.906 4.340 -0.000 0.000 0.229 113 L C 1.153 177.908 176.870 -0.191 0.000 1.110 113 L CA 0.646 55.314 54.840 -0.286 0.000 0.884 113 L CB 0.398 42.178 42.059 -0.464 0.000 1.115 113 L HN 0.595 nan 8.230 nan 0.000 0.481 114 G N -2.050 106.651 108.800 -0.164 0.000 2.500 114 G HA2 0.144 4.104 3.960 -0.000 0.000 0.299 114 G HA3 0.144 4.104 3.960 -0.000 0.000 0.299 114 G C -1.601 173.246 174.900 -0.089 0.000 1.242 114 G CA -0.498 44.536 45.100 -0.110 0.000 0.859 114 G HN -0.206 nan 8.290 nan 0.000 0.481 115 D N 0.806 121.164 120.400 -0.070 0.000 2.494 115 D HA 0.563 5.203 4.640 -0.000 0.000 0.217 115 D C 1.402 177.660 176.300 -0.070 0.000 1.153 115 D CA 0.459 54.418 54.000 -0.068 0.000 0.954 115 D CB 0.764 41.531 40.800 -0.055 0.000 1.034 115 D HN 0.573 nan 8.370 nan 0.000 0.518 116 A N 3.536 126.303 122.820 -0.089 0.000 1.902 116 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 116 A C 1.975 179.423 177.584 -0.226 0.000 1.181 116 A CA 1.421 53.395 52.037 -0.104 0.000 0.623 116 A CB -0.449 18.487 19.000 -0.106 0.000 0.818 116 A HN 0.652 nan 8.150 nan 0.000 0.443 117 E N 0.432 120.497 120.200 -0.225 0.000 2.049 117 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 117 E C 2.258 178.778 176.600 -0.133 0.000 1.007 117 E CA 2.012 58.268 56.400 -0.239 0.000 0.809 117 E CB -0.160 29.436 29.700 -0.174 0.000 0.749 117 E HN 0.758 nan 8.360 nan 0.000 0.450 118 S N 0.199 115.860 115.700 -0.065 0.000 2.382 118 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 118 S C 1.762 176.418 174.600 0.094 0.000 1.027 118 S CA 1.324 59.549 58.200 0.041 0.000 0.991 118 S CB -0.347 62.864 63.200 0.017 0.000 0.823 118 S HN 0.329 nan 8.310 nan 0.000 0.469 119 E N 1.171 121.383 120.200 0.020 0.000 2.072 119 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 119 E C 2.094 178.696 176.600 0.004 0.000 0.985 119 E CA 1.372 57.812 56.400 0.066 0.000 0.801 119 E CB -0.379 29.412 29.700 0.152 0.000 0.750 119 E HN 0.587 nan 8.360 nan 0.000 0.452 120 I N 0.562 121.000 120.570 -0.221 0.000 2.315 120 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 120 I C 2.481 178.516 176.117 -0.137 0.000 1.117 120 I CA 0.935 61.994 61.300 -0.401 0.000 1.404 120 I CB -0.241 37.237 38.000 -0.871 0.000 1.071 120 I HN 0.136 nan 8.210 nan 0.000 0.419 121 Y N 2.008 122.210 120.300 -0.164 0.000 2.200 121 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 121 Y C 2.332 178.213 175.900 -0.032 0.000 1.137 121 Y CA 1.610 59.658 58.100 -0.086 0.000 1.163 121 Y CB -0.323 38.089 38.460 -0.081 0.000 0.988 121 Y HN 0.152 nan 8.280 nan 0.000 0.518 122 E N 0.141 120.219 120.200 -0.204 0.000 2.051 122 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 122 E C 2.328 178.834 176.600 -0.157 0.000 0.991 122 E CA 1.575 57.834 56.400 -0.235 0.000 0.799 122 E CB -0.304 29.383 29.700 -0.022 0.000 0.748 122 E HN 0.626 nan 8.360 nan 0.000 0.449 123 M N 0.398 119.973 119.600 -0.041 0.000 2.065 123 M HA -0.249 4.231 4.480 -0.000 0.000 0.259 123 M C 2.204 178.501 176.300 -0.004 0.000 1.069 123 M CA 1.731 57.054 55.300 0.039 0.000 1.110 123 M CB -0.068 32.626 32.600 0.157 0.000 1.328 123 M HN 0.112 nan 8.290 nan 0.000 0.405 124 M N -0.635 118.943 119.600 -0.036 0.000 2.080 124 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 124 M C 2.355 178.597 176.300 -0.095 0.000 1.068 124 M CA 1.513 56.794 55.300 -0.032 0.000 1.109 124 M CB -0.709 31.881 32.600 -0.016 0.000 1.342 124 M HN 0.282 nan 8.290 nan 0.000 0.405 125 R N 0.120 120.479 120.500 -0.236 0.000 2.083 125 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 125 R C 2.064 178.282 176.300 -0.136 0.000 1.137 125 R CA 1.907 57.856 56.100 -0.252 0.000 0.951 125 R CB -0.913 29.073 30.300 -0.524 0.000 0.851 125 R HN 0.368 nan 8.270 nan 0.000 0.434 126 T N 0.960 115.444 114.554 -0.117 0.000 2.737 126 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 126 T C 1.600 176.284 174.700 -0.026 0.000 1.038 126 T CA 1.314 63.381 62.100 -0.055 0.000 1.144 126 T CB -0.064 68.785 68.868 -0.031 0.000 0.866 126 T HN 0.425 nan 8.240 nan 0.000 0.434 127 E N 0.452 120.644 120.200 -0.014 0.000 2.150 127 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 127 E C 2.295 178.893 176.600 -0.004 0.000 0.985 127 E CA 0.791 57.192 56.400 0.003 0.000 0.814 127 E CB -0.135 29.580 29.700 0.024 0.000 0.752 127 E HN 0.274 nan 8.360 nan 0.000 0.466 128 V N 1.131 121.037 119.914 -0.012 0.000 2.407 128 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 128 V C 2.606 178.695 176.094 -0.008 0.000 1.041 128 V CA 2.122 64.418 62.300 -0.007 0.000 1.040 128 V CB -0.296 31.522 31.823 -0.007 0.000 0.671 128 V HN 0.468 nan 8.190 nan 0.000 0.455 129 T N -3.209 111.335 114.554 -0.017 0.000 3.040 129 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 129 T C 1.444 176.139 174.700 -0.008 0.000 1.064 129 T CA 0.864 62.957 62.100 -0.011 0.000 1.110 129 T CB 0.256 69.114 68.868 -0.016 0.000 0.921 129 T HN 0.526 nan 8.240 nan 0.000 0.480 130 E N 0.514 120.707 120.200 -0.010 0.000 2.280 130 E HA 0.530 4.880 4.350 -0.000 0.000 0.197 130 E C 0.928 177.527 176.600 -0.002 0.000 0.913 130 E CA 0.166 56.563 56.400 -0.005 0.000 0.995 130 E CB 0.937 30.634 29.700 -0.006 0.000 0.991 130 E HN 0.581 nan 8.360 nan 0.000 0.484 131 G N 0.501 109.301 108.800 -0.001 0.000 2.321 131 G HA2 0.319 4.279 3.960 -0.000 0.000 0.298 131 G HA3 0.319 4.279 3.960 -0.000 0.000 0.298 131 G C -1.811 173.092 174.900 0.006 0.000 1.385 131 G CA -1.013 44.088 45.100 0.002 0.000 0.856 131 G HN 0.024 nan 8.290 nan 0.000 0.584 132 I N 0.890 121.464 120.570 0.007 0.000 2.404 132 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 132 I C 1.159 177.282 176.117 0.011 0.000 0.992 132 I CA 0.205 61.512 61.300 0.011 0.000 1.149 132 I CB 1.825 39.829 38.000 0.006 0.000 1.315 132 I HN 1.768 nan 8.210 nan 0.000 0.446 133 A N 4.719 127.548 122.820 0.016 0.000 2.748 133 A HA -0.142 4.178 4.320 -0.000 0.000 0.297 133 A C 1.319 178.909 177.584 0.010 0.000 1.508 133 A CA 0.908 52.953 52.037 0.012 0.000 0.799 133 A CB -2.026 16.977 19.000 0.005 0.000 1.011 133 A HN 1.943 nan 8.150 nan 0.000 0.500 134 G N -2.414 106.392 108.800 0.011 0.000 2.273 134 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.280 134 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.280 134 G C 1.111 176.016 174.900 0.007 0.000 1.047 134 G CA 1.633 46.739 45.100 0.009 0.000 0.869 134 G HN 2.454 nan 8.290 nan 0.000 0.502 135 T N -4.253 110.305 114.554 0.007 0.000 2.990 135 T HA 0.465 4.815 4.350 -0.000 0.000 0.250 135 T C 2.343 177.045 174.700 0.004 0.000 1.041 135 T CA 1.550 63.653 62.100 0.006 0.000 1.010 135 T CB 0.616 69.488 68.868 0.007 0.000 1.003 135 T HN 2.097 nan 8.240 nan 0.000 0.499 136 G N 1.811 110.613 108.800 0.003 0.000 2.199 136 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 136 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 136 G C 0.068 174.967 174.900 -0.001 0.000 0.982 136 G CA 0.061 45.161 45.100 0.001 0.000 0.632 136 G HN 0.662 nan 8.290 nan 0.000 0.529 137 I N 1.916 122.485 120.570 -0.002 0.000 2.436 137 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 137 I C 1.001 177.114 176.117 -0.007 0.000 1.083 137 I CA -0.271 61.025 61.300 -0.007 0.000 1.372 137 I CB 0.532 38.527 38.000 -0.009 0.000 1.408 137 I HN 0.076 nan 8.210 nan 0.000 0.516 138 R N 4.676 125.171 120.500 -0.008 0.000 2.486 138 R HA 0.660 5.000 4.340 -0.000 0.000 0.286 138 R C -0.158 176.135 176.300 -0.010 0.000 0.999 138 R CA -0.720 55.376 56.100 -0.006 0.000 0.993 138 R CB 1.423 31.721 30.300 -0.003 0.000 1.084 138 R HN 0.712 nan 8.270 nan 0.000 0.487 139 A N 1.059 123.875 122.820 -0.007 0.000 2.401 139 A HA 0.327 4.647 4.320 -0.000 0.000 0.259 139 A C 1.110 178.693 177.584 -0.003 0.000 1.103 139 A CA -0.098 51.933 52.037 -0.010 0.000 0.789 139 A CB 0.529 19.529 19.000 -0.000 0.000 1.035 139 A HN 0.949 nan 8.150 nan 0.000 0.491 140 G N 0.822 109.615 108.800 -0.011 0.000 2.939 140 G HA2 0.388 4.348 3.960 -0.000 0.000 0.210 140 G HA3 0.388 4.348 3.960 -0.000 0.000 0.210 140 G C 0.398 175.327 174.900 0.048 0.000 1.160 140 G CA 1.003 46.109 45.100 0.010 0.000 0.770 140 G HN 1.751 nan 8.290 nan 0.000 0.543 141 V N -2.708 117.225 119.914 0.032 0.000 3.188 141 V HA 0.713 4.833 4.120 -0.000 0.000 0.305 141 V C -0.720 175.397 176.094 0.038 0.000 1.232 141 V CA -1.534 60.807 62.300 0.068 0.000 1.043 141 V CB 1.937 33.816 31.823 0.094 0.000 1.068 141 V HN -0.038 nan 8.190 nan 0.000 0.439 145 A N 1.142 124.054 122.820 0.152 0.000 2.547 145 A HA 0.910 5.230 4.320 -0.000 0.000 0.297 145 A C -0.876 176.959 177.584 0.418 0.000 1.056 145 A CA -0.154 52.062 52.037 0.298 0.000 0.688 145 A CB 2.090 21.189 19.000 0.166 0.000 1.282 145 A HN 0.694 nan 8.150 nan 0.000 0.400 146 S N 0.630 116.547 115.700 0.362 0.000 2.671 146 S HA 0.865 5.335 4.470 -0.000 0.000 0.299 146 S C 0.062 174.723 174.600 0.102 0.000 1.116 146 S CA -0.468 57.893 58.200 0.269 0.000 0.912 146 S CB 1.493 64.795 63.200 0.170 0.000 1.130 146 S HN 0.877 nan 8.310 nan 0.000 0.501 147 S N 0.247 116.036 115.700 0.147 0.000 2.655 147 S HA 0.379 4.849 4.470 -0.000 0.000 0.265 147 S C 1.290 175.893 174.600 0.006 0.000 1.240 147 S CA -0.774 57.495 58.200 0.115 0.000 0.986 147 S CB 0.707 64.047 63.200 0.233 0.000 0.985 147 S HN 0.820 nan 8.310 nan 0.000 0.562 148 R N 0.566 121.068 120.500 0.003 0.000 2.075 148 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 148 R C 0.411 176.706 176.300 -0.009 0.000 1.126 148 R CA 1.588 57.673 56.100 -0.024 0.000 0.963 148 R CB -0.220 30.067 30.300 -0.022 0.000 0.858 148 R HN 0.565 nan 8.270 nan 0.000 0.435 149 D N -0.510 119.898 120.400 0.014 0.000 2.349 149 D HA 0.194 4.834 4.640 -0.000 0.000 0.215 149 D C -0.097 176.208 176.300 0.008 0.000 1.016 149 D CA 0.849 54.854 54.000 0.008 0.000 0.870 149 D CB 1.136 41.945 40.800 0.015 0.000 0.917 149 D HN 0.357 nan 8.370 nan 0.000 0.524 150 A N -0.196 122.631 122.820 0.012 0.000 2.489 150 A HA 0.397 4.717 4.320 -0.000 0.000 0.293 150 A C -1.606 175.972 177.584 -0.009 0.000 1.004 150 A CA -0.775 51.259 52.037 -0.005 0.000 0.626 150 A CB 0.152 19.152 19.000 -0.000 0.000 1.345 150 A HN 0.000 nan 8.150 nan 0.000 0.447 151 I N 2.884 123.412 120.570 -0.069 0.000 2.282 151 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 151 I C 1.263 177.346 176.117 -0.057 0.000 1.090 151 I CA -0.088 61.131 61.300 -0.134 0.000 1.231 151 I CB 0.738 38.504 38.000 -0.390 0.000 1.434 151 I HN 0.796 nan 8.210 nan 0.000 0.487 152 T N 4.023 118.608 114.554 0.052 0.000 2.855 152 T HA 0.083 4.433 4.350 -0.000 0.000 0.322 152 T C -1.189 173.576 174.700 0.108 0.000 1.088 152 T CA -1.088 61.072 62.100 0.100 0.000 1.104 152 T CB 0.650 69.624 68.868 0.177 0.000 0.996 152 T HN 0.358 nan 8.240 nan 0.000 0.549 153 P HA -0.173 nan 4.420 nan 0.000 0.216 153 P C 1.286 178.677 177.300 0.151 0.000 1.150 153 P CA 1.287 64.443 63.100 0.092 0.000 0.837 153 P CB -0.224 31.523 31.700 0.079 0.000 0.786 154 Y N 1.955 122.323 120.300 0.112 0.000 2.097 154 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 154 Y C 2.320 178.412 175.900 0.320 0.000 1.152 154 Y CA 1.916 60.128 58.100 0.187 0.000 1.136 154 Y CB -0.869 37.714 38.460 0.205 0.000 0.975 154 Y HN -0.049 nan 8.280 nan 0.000 0.498 155 E N -0.183 120.221 120.200 0.340 0.000 2.110 155 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 155 E C 2.136 178.965 176.600 0.381 0.000 0.988 155 E CA 1.389 58.013 56.400 0.372 0.000 0.804 155 E CB -0.198 29.717 29.700 0.359 0.000 0.745 155 E HN 0.653 nan 8.360 nan 0.000 0.458 156 Q N 0.337 120.227 119.800 0.151 0.000 2.226 156 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 156 Q C 2.234 178.287 176.000 0.088 0.000 0.975 156 Q CA 0.725 56.578 55.803 0.083 0.000 0.866 156 Q CB -0.078 28.644 28.738 -0.026 0.000 0.915 156 Q HN 0.353 nan 8.270 nan 0.000 0.440 157 L N -0.657 120.546 121.223 -0.034 0.000 2.042 157 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 157 L C 1.961 178.630 176.870 -0.335 0.000 1.076 157 L CA 1.266 55.947 54.840 -0.265 0.000 0.749 157 L CB -0.369 41.372 42.059 -0.531 0.000 0.893 157 L HN 0.196 nan 8.230 nan 0.000 0.432 158 F N -1.376 118.514 119.950 -0.100 0.000 2.163 158 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 158 F C 2.173 177.977 175.800 0.006 0.000 1.094 158 F CA 1.018 58.965 58.000 -0.088 0.000 1.290 158 F CB -0.592 38.349 39.000 -0.099 0.000 1.017 158 F HN -0.133 nan 8.300 nan 0.000 0.483 159 F N 0.585 120.600 119.950 0.109 0.000 2.102 159 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 159 F C 2.468 178.277 175.800 0.016 0.000 1.105 159 F CA 1.420 59.458 58.000 0.063 0.000 1.239 159 F CB -0.681 38.346 39.000 0.045 0.000 0.991 159 F HN -0.203 nan 8.300 nan 0.000 0.474 160 R N -0.223 120.378 120.500 0.168 0.000 2.081 160 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 160 R C 2.419 178.729 176.300 0.016 0.000 1.131 160 R CA 1.231 57.364 56.100 0.055 0.000 0.960 160 R CB -0.861 29.436 30.300 -0.005 0.000 0.856 160 R HN 0.286 nan 8.270 nan 0.000 0.436 161 A N 1.228 124.044 122.820 -0.006 0.000 1.933 161 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 161 A C 2.354 180.002 177.584 0.106 0.000 1.175 161 A CA 1.670 53.731 52.037 0.041 0.000 0.628 161 A CB -0.537 18.445 19.000 -0.031 0.000 0.814 161 A HN 0.403 nan 8.150 nan 0.000 0.444 162 A N -0.047 122.809 122.820 0.060 0.000 1.873 162 A HA 0.176 4.496 4.320 -0.000 0.000 0.215 162 A C 2.526 180.139 177.584 0.048 0.000 1.186 162 A CA 2.052 54.115 52.037 0.043 0.000 0.616 162 A CB -1.123 17.861 19.000 -0.027 0.000 0.823 162 A HN 1.106 nan 8.150 nan 0.000 0.442 163 A N -0.320 122.526 122.820 0.043 0.000 1.948 163 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 163 A C 2.256 179.866 177.584 0.042 0.000 1.177 163 A CA 1.965 54.026 52.037 0.039 0.000 0.636 163 A CB -0.505 18.521 19.000 0.045 0.000 0.815 163 A HN 0.581 nan 8.150 nan 0.000 0.449 164 R N -0.604 119.927 120.500 0.051 0.000 2.075 164 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 164 R C 1.867 178.258 176.300 0.152 0.000 1.126 164 R CA 1.598 57.729 56.100 0.051 0.000 0.963 164 R CB -0.318 29.947 30.300 -0.059 0.000 0.858 164 R HN 0.299 nan 8.270 nan 0.000 0.435 165 V N 1.223 121.263 119.914 0.211 0.000 2.515 165 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 165 V C 2.491 178.637 176.094 0.088 0.000 1.058 165 V CA 1.531 63.933 62.300 0.169 0.000 1.064 165 V CB -0.397 31.477 31.823 0.085 0.000 0.675 165 V HN 0.417 nan 8.190 nan 0.000 0.461 166 Q N 0.568 120.406 119.800 0.064 0.000 2.020 166 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 166 Q C 2.483 178.505 176.000 0.036 0.000 0.982 166 Q CA 1.753 57.579 55.803 0.039 0.000 0.838 166 Q CB -0.198 28.555 28.738 0.025 0.000 0.899 166 Q HN 0.566 nan 8.270 nan 0.000 0.423 167 R N 0.428 120.951 120.500 0.038 0.000 2.103 167 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 167 R C 2.083 178.404 176.300 0.035 0.000 1.142 167 R CA 1.804 57.922 56.100 0.030 0.000 0.960 167 R CB -0.213 30.100 30.300 0.022 0.000 0.858 167 R HN 0.508 nan 8.270 nan 0.000 0.439 168 E N -0.410 119.822 120.200 0.054 0.000 2.474 168 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 168 E C 1.026 177.654 176.600 0.047 0.000 1.041 168 E CA 1.211 57.645 56.400 0.055 0.000 0.874 168 E CB 0.429 30.180 29.700 0.084 0.000 0.914 168 E HN 0.327 nan 8.360 nan 0.000 0.498 169 T N -4.371 110.209 114.554 0.042 0.000 2.964 169 T HA 0.362 4.712 4.350 -0.000 0.000 0.250 169 T C 1.648 176.363 174.700 0.025 0.000 0.982 169 T CA 0.466 62.584 62.100 0.030 0.000 0.959 169 T CB 0.650 69.534 68.868 0.027 0.000 1.141 169 T HN 0.313 nan 8.240 nan 0.000 0.494 170 G N 1.251 110.065 108.800 0.024 0.000 2.179 170 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 170 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 170 G C 0.280 175.190 174.900 0.017 0.000 0.977 170 G CA 0.155 45.265 45.100 0.017 0.000 0.641 170 G HN 1.055 nan 8.290 nan 0.000 0.533 171 V N 2.892 122.821 119.914 0.024 0.000 2.901 171 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 171 V C -0.984 175.128 176.094 0.030 0.000 1.084 171 V CA -0.580 61.740 62.300 0.033 0.000 1.184 171 V CB 1.035 32.878 31.823 0.034 0.000 0.941 171 V HN 0.291 nan 8.190 nan 0.000 0.493 172 P HA 0.347 nan 4.420 nan 0.000 0.276 172 P C -0.970 176.360 177.300 0.050 0.000 1.244 172 P CA -0.221 62.895 63.100 0.026 0.000 0.801 172 P CB 1.054 32.771 31.700 0.028 0.000 1.006 173 I N 2.323 122.904 120.570 0.018 0.000 2.436 173 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 173 I C 0.403 176.542 176.117 0.036 0.000 1.010 173 I CA -1.017 60.292 61.300 0.015 0.000 1.098 173 I CB 1.615 39.597 38.000 -0.030 0.000 1.266 173 I HN 0.264 nan 8.210 nan 0.000 0.434 174 I N 2.875 123.484 120.570 0.066 0.000 2.646 174 I HA 0.803 4.973 4.170 -0.000 0.000 0.299 174 I C -0.210 175.938 176.117 0.053 0.000 1.036 174 I CA -0.260 61.098 61.300 0.096 0.000 1.074 174 I CB 2.253 40.355 38.000 0.170 0.000 1.258 174 I HN 0.583 nan 8.210 nan 0.000 0.430 175 T N 0.576 115.159 114.554 0.049 0.000 2.888 175 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 175 T C -1.098 173.618 174.700 0.027 0.000 1.063 175 T CA -0.602 61.526 62.100 0.047 0.000 1.010 175 T CB 1.590 70.474 68.868 0.026 0.000 1.214 175 T HN 0.916 nan 8.240 nan 0.000 0.533 176 H N 0.226 119.284 119.070 -0.019 0.000 2.547 176 H HA 0.612 5.168 4.556 -0.000 0.000 0.342 176 H C -0.486 174.847 175.328 0.008 0.000 1.048 176 H CA -0.401 55.607 56.048 -0.066 0.000 1.204 176 H CB 1.397 31.300 29.762 0.235 0.000 1.493 176 H HN 0.969 nan 8.280 nan 0.000 0.511 177 T N 2.251 116.620 114.554 -0.307 0.000 2.823 177 T HA 0.252 4.602 4.350 -0.000 0.000 0.279 177 T C -0.121 174.326 174.700 -0.422 0.000 0.998 177 T CA -1.120 60.865 62.100 -0.192 0.000 0.994 177 T CB 1.764 70.589 68.868 -0.072 0.000 0.960 177 T HN 0.562 nan 8.240 nan 0.000 0.448 178 Q N 1.654 121.264 119.800 -0.316 0.000 2.274 178 Q HA 0.263 4.603 4.340 -0.000 0.000 0.256 178 Q C -0.041 175.844 176.000 -0.191 0.000 0.927 178 Q CA 0.191 55.807 55.803 -0.312 0.000 0.939 178 Q CB 0.253 28.776 28.738 -0.360 0.000 1.201 178 Q HN 0.840 nan 8.270 nan 0.000 0.426 179 E N 3.240 123.335 120.200 -0.175 0.000 2.269 179 E HA -0.286 4.064 4.350 -0.000 0.000 0.223 179 E C 0.272 176.771 176.600 -0.169 0.000 1.244 179 E CA 0.485 56.800 56.400 -0.142 0.000 0.713 179 E CB -1.829 27.813 29.700 -0.096 0.000 1.178 179 E HN 1.110 nan 8.360 nan 0.000 0.370 180 G N 0.223 108.909 108.800 -0.190 0.000 2.225 180 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 180 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 180 G C 0.010 174.684 174.900 -0.377 0.000 1.024 180 G CA 1.039 45.974 45.100 -0.275 0.000 0.784 180 G HN 0.404 nan 8.290 nan 0.000 0.507 181 Q N -1.987 117.717 119.800 -0.160 0.000 2.495 181 Q HA 0.645 4.985 4.340 -0.000 0.000 0.287 181 Q C 0.506 176.549 176.000 0.071 0.000 1.078 181 Q CA -0.972 54.793 55.803 -0.062 0.000 0.793 181 Q CB 1.485 30.170 28.738 -0.090 0.000 1.459 181 Q HN 0.127 nan 8.270 nan 0.000 0.422 182 Q N -1.301 118.574 119.800 0.126 0.000 2.393 182 Q HA -0.178 4.162 4.340 -0.000 0.000 0.211 182 Q C 0.815 176.844 176.000 0.048 0.000 0.653 182 Q CA 1.110 56.952 55.803 0.065 0.000 1.331 182 Q CB -2.146 26.601 28.738 0.015 0.000 1.349 182 Q HN 1.068 nan 8.270 nan 0.000 0.824 183 G N 1.263 110.111 108.800 0.080 0.000 2.433 183 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 183 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 183 G C -1.003 173.801 174.900 -0.160 0.000 1.186 183 G CA 1.279 46.314 45.100 -0.107 0.000 0.779 183 G HN 0.376 nan 8.290 nan 0.000 0.543 184 P HA -0.082 nan 4.420 nan 0.000 0.215 184 P C 1.800 179.027 177.300 -0.122 0.000 1.153 184 P CA 1.348 64.388 63.100 -0.099 0.000 0.853 184 P CB -0.007 31.670 31.700 -0.039 0.000 0.788 185 Q N -0.521 119.232 119.800 -0.079 0.000 2.084 185 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 185 Q C 2.323 178.246 176.000 -0.128 0.000 0.978 185 Q CA 1.593 57.336 55.803 -0.101 0.000 0.844 185 Q CB -0.869 27.821 28.738 -0.080 0.000 0.898 185 Q HN 0.403 nan 8.270 nan 0.000 0.426 186 Q N -0.279 119.480 119.800 -0.067 0.000 2.050 186 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 186 Q C 2.170 178.174 176.000 0.006 0.000 0.980 186 Q CA 1.363 57.207 55.803 0.069 0.000 0.840 186 Q CB -0.320 28.543 28.738 0.210 0.000 0.898 186 Q HN 0.448 nan 8.270 nan 0.000 0.424 187 A N 1.264 124.002 122.820 -0.137 0.000 1.877 187 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 187 A C 1.998 179.293 177.584 -0.482 0.000 1.186 187 A CA 1.814 53.692 52.037 -0.265 0.000 0.620 187 A CB -0.558 18.267 19.000 -0.291 0.000 0.822 187 A HN 0.349 nan 8.150 nan 0.000 0.443 188 E N -0.079 119.708 120.200 -0.688 0.000 2.038 188 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 188 E C 1.798 178.291 176.600 -0.180 0.000 1.000 188 E CA 1.613 57.720 56.400 -0.488 0.000 0.803 188 E CB -0.572 28.970 29.700 -0.265 0.000 0.750 188 E HN 0.375 nan 8.360 nan 0.000 0.448 189 L N 0.195 121.344 121.223 -0.122 0.000 1.989 189 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 189 L C 2.383 179.268 176.870 0.024 0.000 1.071 189 L CA 1.815 56.630 54.840 -0.043 0.000 0.749 189 L CB -0.679 41.340 42.059 -0.067 0.000 0.890 189 L HN 0.320 nan 8.230 nan 0.000 0.431 190 L N -0.987 120.276 121.223 0.068 0.000 2.083 190 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 190 L C 2.486 179.373 176.870 0.028 0.000 1.083 190 L CA 1.784 56.672 54.840 0.080 0.000 0.752 190 L CB -1.090 41.020 42.059 0.085 0.000 0.899 190 L HN 0.528 nan 8.230 nan 0.000 0.433 191 T N -3.767 110.785 114.554 -0.003 0.000 2.857 191 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 191 T C 2.005 176.715 174.700 0.018 0.000 1.048 191 T CA 1.083 63.191 62.100 0.012 0.000 1.139 191 T CB -0.497 68.390 68.868 0.032 0.000 0.874 191 T HN 0.412 nan 8.240 nan 0.000 0.455 192 S N 1.536 117.241 115.700 0.008 0.000 2.474 192 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 192 S C 1.761 176.366 174.600 0.009 0.000 0.997 192 S CA 0.320 58.527 58.200 0.010 0.000 0.949 192 S CB -0.849 62.352 63.200 0.002 0.000 0.766 192 S HN 0.555 nan 8.310 nan 0.000 0.517 193 L N 0.862 122.093 121.223 0.014 0.000 2.611 193 L HA 0.362 4.702 4.340 -0.000 0.000 0.229 193 L C 1.820 178.696 176.870 0.010 0.000 1.137 193 L CA 0.321 55.169 54.840 0.013 0.000 0.901 193 L CB -0.402 41.673 42.059 0.027 0.000 1.098 193 L HN 0.588 nan 8.230 nan 0.000 0.456 194 G N -0.017 108.790 108.800 0.012 0.000 2.176 194 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 194 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 194 G C 0.470 175.378 174.900 0.014 0.000 0.979 194 G CA -0.000 45.106 45.100 0.011 0.000 0.641 194 G HN 0.489 nan 8.290 nan 0.000 0.530 195 A N 0.171 123.001 122.820 0.017 0.000 2.462 195 A HA 0.466 4.786 4.320 -0.000 0.000 0.243 195 A C 0.487 178.079 177.584 0.012 0.000 1.076 195 A CA 0.635 52.682 52.037 0.016 0.000 0.773 195 A CB 0.314 19.325 19.000 0.018 0.000 1.010 195 A HN 0.447 nan 8.150 nan 0.000 0.493 196 D N 2.978 123.382 120.400 0.006 0.000 2.342 196 D HA 0.146 4.786 4.640 -0.000 0.000 0.260 196 D C -1.189 175.109 176.300 -0.003 0.000 1.278 196 D CA -1.754 52.247 54.000 0.002 0.000 0.910 196 D CB 0.896 41.694 40.800 -0.004 0.000 1.079 196 D HN 0.250 nan 8.370 nan 0.000 0.496 197 P HA -0.108 nan 4.420 nan 0.000 0.228 197 P C 0.659 177.954 177.300 -0.008 0.000 1.151 197 P CA 0.513 63.618 63.100 0.009 0.000 0.770 197 P CB 0.244 31.964 31.700 0.032 0.000 0.786 198 A N -0.330 122.479 122.820 -0.018 0.000 2.251 198 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 198 A C 1.705 179.245 177.584 -0.073 0.000 1.187 198 A CA 0.268 52.283 52.037 -0.036 0.000 0.823 198 A CB -0.259 18.725 19.000 -0.027 0.000 0.846 198 A HN -0.024 nan 8.150 nan 0.000 0.486 199 R N -0.422 120.036 120.500 -0.070 0.000 2.629 199 R HA 0.429 4.769 4.340 -0.000 0.000 0.408 199 R C -0.879 175.364 176.300 -0.095 0.000 1.057 199 R CA 0.131 56.169 56.100 -0.103 0.000 1.119 199 R CB 0.068 30.331 30.300 -0.062 0.000 1.403 199 R HN 0.402 nan 8.270 nan 0.000 0.576 200 I N 1.011 121.534 120.570 -0.078 0.000 2.465 200 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 200 I C -0.298 175.787 176.117 -0.052 0.000 1.014 200 I CA -0.650 60.619 61.300 -0.051 0.000 1.093 200 I CB 2.285 40.271 38.000 -0.023 0.000 1.267 200 I HN -0.169 nan 8.210 nan 0.000 0.431 201 M N 7.118 126.701 119.600 -0.027 0.000 2.053 201 M HA 0.450 4.930 4.480 -0.000 0.000 0.297 201 M C -1.372 174.938 176.300 0.016 0.000 0.921 201 M CA -0.765 54.536 55.300 0.001 0.000 0.918 201 M CB 1.046 33.670 32.600 0.040 0.000 1.499 201 M HN 0.342 nan 8.290 nan 0.000 0.422 202 I N 4.489 125.058 120.570 -0.002 0.000 2.406 202 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 202 I C 1.094 177.183 176.117 -0.047 0.000 1.101 202 I CA 0.224 61.511 61.300 -0.022 0.000 1.334 202 I CB -0.341 37.632 38.000 -0.045 0.000 1.421 202 I HN 0.739 nan 8.210 nan 0.000 0.513 203 G N 4.920 113.662 108.800 -0.097 0.000 2.580 203 G HA2 0.227 4.186 3.960 -0.000 0.000 0.278 203 G HA3 0.227 4.186 3.960 -0.000 0.000 0.278 203 G C 0.318 175.055 174.900 -0.271 0.000 1.212 203 G CA -0.234 44.730 45.100 -0.227 0.000 0.939 203 G HN 0.797 nan 8.290 nan 0.000 0.513 204 H N -1.132 117.847 119.070 -0.153 0.000 2.822 204 H HA -0.129 4.427 4.556 0.000 0.000 0.295 204 H C 1.723 176.926 175.328 -0.209 0.000 1.151 204 H CA 0.872 56.796 56.048 -0.206 0.000 1.151 204 H CB -1.346 28.245 29.762 -0.285 0.000 1.343 204 H HN 0.333 nan 8.280 nan 0.000 0.382 205 M N 0.479 119.993 119.600 -0.144 0.000 2.557 205 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 205 M C 1.499 177.561 176.300 -0.396 0.000 1.086 205 M CA 1.239 56.402 55.300 -0.228 0.000 1.096 205 M CB -0.337 32.121 32.600 -0.237 0.000 1.424 205 M HN 0.345 nan 8.290 nan 0.000 0.488 206 D N -1.185 118.906 120.400 -0.515 0.000 2.363 206 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 206 D C 1.685 177.893 176.300 -0.154 0.000 1.020 206 D CA 0.713 54.417 54.000 -0.492 0.000 0.892 206 D CB -0.943 39.702 40.800 -0.258 0.000 0.900 206 D HN 0.324 nan 8.370 nan 0.000 0.531 207 G N -0.096 108.618 108.800 -0.144 0.000 2.598 207 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 207 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 207 G C 0.645 175.460 174.900 -0.143 0.000 1.131 207 G CA -0.128 44.895 45.100 -0.129 0.000 0.785 207 G HN 0.225 nan 8.290 nan 0.000 0.539 208 N N 0.044 118.664 118.700 -0.134 0.000 2.342 208 N HA 0.187 4.927 4.740 -0.000 0.000 0.293 208 N C 0.840 176.412 175.510 0.103 0.000 1.026 208 N CA 0.008 52.952 53.050 -0.176 0.000 0.857 208 N CB 1.833 39.968 38.487 -0.587 0.000 1.256 208 N HN -0.021 nan 8.380 nan 0.000 0.484 209 T N -1.486 113.110 114.554 0.070 0.000 3.086 209 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 209 T C 0.155 174.948 174.700 0.155 0.000 1.074 209 T CA -0.179 61.997 62.100 0.126 0.000 0.988 209 T CB 0.013 68.915 68.868 0.056 0.000 0.988 209 T HN 0.298 nan 8.240 nan 0.000 0.530 210 D N 3.050 123.568 120.400 0.197 0.000 2.396 210 D HA 0.231 4.871 4.640 -0.000 0.000 0.225 210 D C -1.309 175.204 176.300 0.355 0.000 1.121 210 D CA -2.484 51.631 54.000 0.191 0.000 0.853 210 D CB 2.054 42.925 40.800 0.118 0.000 1.043 210 D HN 0.031 nan 8.370 nan 0.000 0.500 211 P HA -0.202 nan 4.420 nan 0.000 0.218 211 P C 1.084 178.546 177.300 0.270 0.000 1.146 211 P CA 0.851 64.088 63.100 0.228 0.000 0.813 211 P CB 0.298 32.049 31.700 0.084 0.000 0.778 212 A N -0.530 122.416 122.820 0.211 0.000 1.933 212 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 212 A C 2.348 180.030 177.584 0.164 0.000 1.175 212 A CA 1.470 53.600 52.037 0.154 0.000 0.628 212 A CB -1.906 17.166 19.000 0.120 0.000 0.814 212 A HN 0.170 nan 8.150 nan 0.000 0.444 213 Y N 0.727 121.069 120.300 0.070 0.000 2.165 213 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 213 Y C 2.334 178.167 175.900 -0.112 0.000 1.155 213 Y CA 2.402 60.472 58.100 -0.051 0.000 1.164 213 Y CB -0.576 37.798 38.460 -0.143 0.000 0.978 213 Y HN 0.551 nan 8.280 nan 0.000 0.513 214 H N -0.681 118.349 119.070 -0.067 0.000 2.326 214 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 214 H C 2.339 177.523 175.328 -0.241 0.000 1.081 214 H CA 1.871 57.806 56.048 -0.189 0.000 1.334 214 H CB -0.327 29.411 29.762 -0.040 0.000 1.385 214 H HN 0.203 nan 8.280 nan 0.000 0.504 215 R N 0.469 120.943 120.500 -0.042 0.000 2.091 215 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 215 R C 2.212 178.461 176.300 -0.085 0.000 1.136 215 R CA 1.470 57.502 56.100 -0.112 0.000 0.959 215 R CB -0.147 30.180 30.300 0.045 0.000 0.856 215 R HN 0.495 nan 8.270 nan 0.000 0.437 216 E N -0.023 120.133 120.200 -0.073 0.000 2.265 216 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 216 E C 0.908 177.447 176.600 -0.101 0.000 0.996 216 E CA 1.376 57.728 56.400 -0.080 0.000 0.832 216 E CB 0.224 29.894 29.700 -0.049 0.000 0.756 216 E HN 0.266 nan 8.360 nan 0.000 0.491 217 T N 0.513 114.968 114.554 -0.164 0.000 2.983 217 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 217 T C 1.769 176.465 174.700 -0.006 0.000 1.037 217 T CA 0.256 62.302 62.100 -0.091 0.000 1.142 217 T CB -0.006 68.678 68.868 -0.306 0.000 0.876 217 T HN 0.121 nan 8.240 nan 0.000 0.455 218 L N 1.057 122.217 121.223 -0.105 0.000 2.265 218 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 218 L C 2.655 179.508 176.870 -0.028 0.000 1.117 218 L CA 0.692 55.480 54.840 -0.086 0.000 0.782 218 L CB -0.341 41.554 42.059 -0.273 0.000 0.914 218 L HN 0.077 nan 8.230 nan 0.000 0.441 219 R N -0.310 120.131 120.500 -0.099 0.000 2.159 219 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 219 R C 2.002 178.160 176.300 -0.237 0.000 1.131 219 R CA 1.400 57.395 56.100 -0.176 0.000 0.982 219 R CB -0.392 29.730 30.300 -0.297 0.000 0.868 219 R HN 0.440 nan 8.270 nan 0.000 0.453 220 H N -1.503 117.561 119.070 -0.011 0.000 2.547 220 H HA 0.193 4.749 4.556 -0.000 0.000 0.266 220 H C 1.125 176.453 175.328 0.000 0.000 0.988 220 H CA 0.904 56.948 56.048 -0.007 0.000 1.147 220 H CB 0.411 30.163 29.762 -0.018 0.000 1.365 220 H HN 0.492 nan 8.280 nan 0.000 0.589 221 G N 1.053 109.900 108.800 0.079 0.000 2.179 221 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 221 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 221 G C 0.709 175.640 174.900 0.051 0.000 0.977 221 G CA 0.506 45.642 45.100 0.060 0.000 0.641 221 G HN 0.430 nan 8.290 nan 0.000 0.533 222 V N -1.469 118.482 119.914 0.060 0.000 3.264 222 V HA 0.828 4.948 4.120 -0.000 0.000 0.304 222 V C 0.761 176.865 176.094 0.017 0.000 1.086 222 V CA 0.067 62.384 62.300 0.029 0.000 1.090 222 V CB 1.473 33.311 31.823 0.025 0.000 1.112 222 V HN 0.430 nan 8.190 nan 0.000 0.472 223 S N 2.050 117.751 115.700 0.001 0.000 2.654 223 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 223 S C -0.185 174.427 174.600 0.020 0.000 1.180 223 S CA -0.495 57.711 58.200 0.011 0.000 1.021 223 S CB 1.112 64.305 63.200 -0.012 0.000 1.018 223 S HN 0.949 nan 8.310 nan 0.000 0.532 224 I N -0.837 119.767 120.570 0.055 0.000 2.689 224 I HA 0.944 5.114 4.170 -0.000 0.000 0.299 224 I C -0.712 175.498 176.117 0.156 0.000 1.059 224 I CA -1.288 60.055 61.300 0.072 0.000 1.055 224 I CB 1.935 39.975 38.000 0.066 0.000 1.243 224 I HN 0.588 nan 8.210 nan 0.000 0.425 225 A N 4.766 127.661 122.820 0.125 0.000 2.331 225 A HA 0.732 5.052 4.320 -0.000 0.000 0.320 225 A C -1.264 176.424 177.584 0.175 0.000 1.138 225 A CA -0.430 51.721 52.037 0.190 0.000 0.790 225 A CB 0.690 19.774 19.000 0.140 0.000 1.206 225 A HN 0.700 nan 8.150 nan 0.000 0.470 226 F N 2.190 122.172 119.950 0.054 0.000 2.425 226 F HA 0.194 4.721 4.527 -0.000 0.000 0.354 226 F C 0.273 176.095 175.800 0.036 0.000 1.162 226 F CA -0.422 57.611 58.000 0.055 0.000 1.250 226 F CB 0.957 39.977 39.000 0.032 0.000 1.579 226 F HN 0.712 nan 8.300 nan 0.000 0.589 227 D N -0.238 120.248 120.400 0.144 0.000 2.427 227 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 227 D C 0.859 177.233 176.300 0.123 0.000 1.157 227 D CA -0.083 53.986 54.000 0.115 0.000 0.828 227 D CB 0.038 40.881 40.800 0.071 0.000 0.974 227 D HN 0.332 nan 8.370 nan 0.000 0.498 228 R N 0.297 120.867 120.500 0.117 0.000 2.642 228 R HA 0.331 4.671 4.340 -0.000 0.000 0.435 228 R C -0.116 176.286 176.300 0.171 0.000 1.046 228 R CA -0.490 55.683 56.100 0.122 0.000 1.103 228 R CB 0.715 30.987 30.300 -0.047 0.000 1.425 228 R HN 0.156 nan 8.270 nan 0.000 0.586 229 I N 0.694 121.381 120.570 0.194 0.000 2.668 229 I HA -0.062 4.108 4.170 -0.000 0.000 0.285 229 I C 1.348 177.730 176.117 0.442 0.000 1.168 229 I CA 1.284 62.721 61.300 0.228 0.000 1.424 229 I CB 0.692 38.743 38.000 0.086 0.000 1.377 229 I HN 0.590 nan 8.210 nan 0.000 0.560 230 G N 5.223 114.283 108.800 0.434 0.000 2.313 230 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.215 230 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.215 230 G C -0.086 174.931 174.900 0.196 0.000 1.023 230 G CA -0.514 44.804 45.100 0.362 0.000 0.626 230 G HN 0.468 nan 8.290 nan 0.000 0.503 231 L N 2.558 123.849 121.223 0.114 0.000 2.334 231 L HA 0.619 4.959 4.340 -0.000 0.000 0.286 231 L C 0.275 177.088 176.870 -0.095 0.000 1.108 231 L CA -0.074 54.662 54.840 -0.174 0.000 0.875 231 L CB 0.404 42.146 42.059 -0.528 0.000 1.246 231 L HN 0.351 nan 8.230 nan 0.000 0.439 232 Q N 4.519 124.288 119.800 -0.051 0.000 2.560 232 Q HA 0.589 4.929 4.340 -0.000 0.000 0.238 232 Q C 0.748 176.723 176.000 -0.043 0.000 1.079 232 Q CA 0.187 55.975 55.803 -0.025 0.000 0.866 232 Q CB 1.186 29.934 28.738 0.016 0.000 1.153 232 Q HN 0.964 nan 8.270 nan 0.000 0.530 233 G N 1.130 109.890 108.800 -0.066 0.000 2.699 233 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.198 233 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.198 233 G C 0.203 175.055 174.900 -0.080 0.000 1.033 233 G CA -0.727 44.338 45.100 -0.059 0.000 0.728 233 G HN 0.332 nan 8.290 nan 0.000 0.484 234 M N 1.884 121.411 119.600 -0.123 0.000 2.245 234 M HA 0.386 4.866 4.480 -0.000 0.000 0.330 234 M C 2.015 178.243 176.300 -0.121 0.000 1.098 234 M CA 0.606 55.826 55.300 -0.132 0.000 1.172 234 M CB 0.457 32.925 32.600 -0.219 0.000 1.467 234 M HN 1.352 nan 8.290 nan 0.000 0.454 235 V N -0.029 119.839 119.914 -0.077 0.000 4.931 235 V HA -0.272 3.848 4.120 -0.000 0.000 0.254 235 V C 0.816 176.869 176.094 -0.068 0.000 0.620 235 V CA 1.371 63.640 62.300 -0.051 0.000 0.715 235 V CB -2.963 28.839 31.823 -0.035 0.000 0.589 235 V HN 1.521 nan 8.190 nan 0.000 0.982 236 G N -0.909 107.851 108.800 -0.065 0.000 2.245 236 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 236 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 236 G C 1.001 175.854 174.900 -0.078 0.000 0.985 236 G CA 0.752 45.812 45.100 -0.066 0.000 0.625 236 G HN 2.662 nan 8.290 nan 0.000 0.536 237 T N 0.942 115.437 114.554 -0.097 0.000 2.908 237 T HA 0.451 4.801 4.350 -0.000 0.000 0.325 237 T C -1.132 173.532 174.700 -0.061 0.000 1.092 237 T CA 0.129 62.172 62.100 -0.095 0.000 1.125 237 T CB 1.664 70.458 68.868 -0.124 0.000 1.016 237 T HN 0.432 nan 8.240 nan 0.000 0.550 238 P HA 0.300 nan 4.420 nan 0.000 0.297 238 P C 0.082 177.386 177.300 0.007 0.000 1.307 238 P CA -0.552 62.541 63.100 -0.011 0.000 0.773 238 P CB 0.549 32.252 31.700 0.004 0.000 1.265 239 T N -3.188 111.380 114.554 0.024 0.000 2.874 239 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 239 T C 0.866 175.607 174.700 0.069 0.000 0.994 239 T CA -0.350 61.775 62.100 0.041 0.000 1.015 239 T CB 0.044 68.934 68.868 0.037 0.000 1.028 239 T HN 0.169 nan 8.240 nan 0.000 0.523 240 D N 0.774 121.230 120.400 0.094 0.000 2.178 240 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 240 D C 2.328 178.682 176.300 0.089 0.000 0.974 240 D CA 1.453 55.525 54.000 0.119 0.000 0.841 240 D CB -0.721 40.184 40.800 0.175 0.000 0.953 240 D HN 0.741 nan 8.370 nan 0.000 0.478 241 A N 1.174 124.037 122.820 0.072 0.000 1.908 241 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 241 A C 2.053 179.668 177.584 0.051 0.000 1.181 241 A CA 1.589 53.658 52.037 0.053 0.000 0.627 241 A CB -0.521 18.505 19.000 0.044 0.000 0.818 241 A HN 0.244 nan 8.150 nan 0.000 0.445 242 E N -0.608 119.626 120.200 0.056 0.000 2.106 242 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 242 E C 2.342 178.996 176.600 0.090 0.000 0.984 242 E CA 0.901 57.337 56.400 0.059 0.000 0.806 242 E CB -0.188 29.542 29.700 0.051 0.000 0.750 242 E HN 0.538 nan 8.360 nan 0.000 0.458 243 R N 0.658 121.230 120.500 0.120 0.000 2.070 243 R HA -0.100 4.240 4.340 -0.000 0.000 0.233 243 R C 2.494 178.880 176.300 0.145 0.000 1.137 243 R CA 1.106 57.334 56.100 0.214 0.000 0.945 243 R CB -0.410 30.034 30.300 0.240 0.000 0.845 243 R HN 0.192 nan 8.270 nan 0.000 0.430 244 L N 0.193 121.450 121.223 0.056 0.000 2.201 244 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 244 L C 2.649 179.503 176.870 -0.027 0.000 1.105 244 L CA 0.846 55.673 54.840 -0.021 0.000 0.775 244 L CB -0.439 41.611 42.059 -0.014 0.000 0.913 244 L HN 0.237 nan 8.230 nan 0.000 0.440 245 S N -0.091 115.615 115.700 0.010 0.000 2.356 245 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 245 S C 1.950 176.546 174.600 -0.006 0.000 1.032 245 S CA 1.318 59.521 58.200 0.005 0.000 1.005 245 S CB -0.060 63.153 63.200 0.022 0.000 0.867 245 S HN 0.190 nan 8.310 nan 0.000 0.449 246 V N 1.859 121.781 119.914 0.013 0.000 2.427 246 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 246 V C 2.404 178.444 176.094 -0.090 0.000 1.051 246 V CA 1.613 63.904 62.300 -0.015 0.000 1.048 246 V CB -0.701 31.131 31.823 0.013 0.000 0.666 246 V HN 0.464 nan 8.190 nan 0.000 0.456 247 L N 0.984 122.098 121.223 -0.182 0.000 2.093 247 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 247 L C 2.695 179.433 176.870 -0.221 0.000 1.085 247 L CA 2.685 57.269 54.840 -0.426 0.000 0.755 247 L CB -0.840 40.834 42.059 -0.643 0.000 0.904 247 L HN 0.593 nan 8.230 nan 0.000 0.435 248 T N -5.535 108.941 114.554 -0.130 0.000 2.904 248 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 248 T C 1.790 176.466 174.700 -0.041 0.000 1.059 248 T CA 1.509 63.563 62.100 -0.077 0.000 1.137 248 T CB -0.940 67.897 68.868 -0.051 0.000 0.879 248 T HN 0.295 nan 8.240 nan 0.000 0.467 249 T N 2.441 116.977 114.554 -0.029 0.000 2.708 249 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 249 T C 1.877 176.604 174.700 0.045 0.000 1.037 249 T CA 1.203 63.307 62.100 0.007 0.000 1.146 249 T CB -0.495 68.382 68.868 0.014 0.000 0.865 249 T HN 0.305 nan 8.240 nan 0.000 0.435 250 L N 0.348 121.599 121.223 0.046 0.000 2.093 250 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 250 L C 2.447 179.424 176.870 0.178 0.000 1.085 250 L CA 1.012 55.962 54.840 0.183 0.000 0.755 250 L CB -0.570 41.532 42.059 0.071 0.000 0.904 250 L HN 0.249 nan 8.230 nan 0.000 0.435 251 L N -0.364 120.882 121.223 0.038 0.000 2.141 251 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 251 L C 2.485 179.354 176.870 -0.001 0.000 1.094 251 L CA 1.139 55.986 54.840 0.011 0.000 0.763 251 L CB -0.810 41.226 42.059 -0.039 0.000 0.908 251 L HN 0.302 nan 8.230 nan 0.000 0.437 252 G N -0.801 107.999 108.800 -0.000 0.000 2.679 252 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.212 252 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.212 252 G C 1.078 175.960 174.900 -0.031 0.000 1.137 252 G CA 0.113 45.204 45.100 -0.014 0.000 0.787 252 G HN 0.433 nan 8.290 nan 0.000 0.534 253 E N -0.357 119.824 120.200 -0.032 0.000 2.499 253 E HA 0.317 4.667 4.350 -0.000 0.000 0.199 253 E C 1.318 177.716 176.600 -0.337 0.000 1.016 253 E CA -0.010 56.306 56.400 -0.139 0.000 0.933 253 E CB 0.428 30.092 29.700 -0.061 0.000 1.050 253 E HN 0.258 nan 8.360 nan 0.000 0.462 254 G N 1.249 109.932 108.800 -0.194 0.000 2.221 254 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 254 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 254 G C 0.159 174.944 174.900 -0.192 0.000 1.041 254 G CA 0.188 45.174 45.100 -0.190 0.000 0.807 254 G HN 0.355 nan 8.290 nan 0.000 0.502 255 Y N -0.355 119.936 120.300 -0.015 0.000 2.466 255 Y HA 0.451 5.000 4.550 -0.000 0.000 0.272 255 Y C 2.630 178.522 175.900 -0.013 0.000 1.169 255 Y CA 0.607 58.703 58.100 -0.007 0.000 1.285 255 Y CB -0.133 38.331 38.460 0.006 0.000 1.078 255 Y HN 0.411 nan 8.280 nan 0.000 0.523 256 A N 0.686 123.565 122.820 0.097 0.000 1.971 256 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 256 A C 1.934 179.547 177.584 0.048 0.000 1.182 256 A CA 2.240 54.305 52.037 0.046 0.000 0.649 256 A CB -0.639 18.368 19.000 0.011 0.000 0.818 256 A HN 0.557 nan 8.150 nan 0.000 0.458 257 D N -1.720 118.712 120.400 0.053 0.000 2.378 257 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 257 D C 0.927 177.259 176.300 0.054 0.000 1.012 257 D CA 0.470 54.496 54.000 0.043 0.000 0.905 257 D CB -0.171 40.648 40.800 0.031 0.000 0.895 257 D HN 0.329 nan 8.370 nan 0.000 0.532 258 R N -0.018 120.533 120.500 0.085 0.000 2.600 258 R HA 0.366 4.706 4.340 -0.000 0.000 0.392 258 R C -0.245 176.100 176.300 0.076 0.000 1.032 258 R CA -0.265 55.881 56.100 0.076 0.000 1.139 258 R CB 0.814 31.175 30.300 0.101 0.000 1.400 258 R HN 0.180 nan 8.270 nan 0.000 0.566 259 L N 1.293 122.559 121.223 0.072 0.000 2.341 259 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 259 L C -0.655 176.257 176.870 0.070 0.000 1.005 259 L CA -0.903 53.983 54.840 0.077 0.000 0.818 259 L CB 1.695 43.757 42.059 0.004 0.000 1.259 259 L HN -0.228 nan 8.230 nan 0.000 0.418 260 L N 3.611 124.907 121.223 0.122 0.000 2.309 260 L HA 0.676 5.016 4.340 -0.000 0.000 0.261 260 L C -0.883 176.065 176.870 0.130 0.000 1.021 260 L CA -0.276 54.633 54.840 0.115 0.000 0.823 260 L CB 2.251 44.397 42.059 0.145 0.000 1.366 260 L HN 0.367 nan 8.230 nan 0.000 0.423 261 L N 0.220 121.492 121.223 0.083 0.000 2.408 261 L HA 0.863 5.203 4.340 -0.000 0.000 0.268 261 L C -0.313 176.553 176.870 -0.007 0.000 0.986 261 L CA -0.157 54.709 54.840 0.043 0.000 0.820 261 L CB 1.989 44.029 42.059 -0.031 0.000 1.303 261 L HN 0.571 nan 8.230 nan 0.000 0.411 262 S N -1.186 114.484 115.700 -0.050 0.000 2.703 262 S HA 0.464 4.934 4.470 -0.000 0.000 0.273 262 S C -0.525 173.965 174.600 -0.182 0.000 1.178 262 S CA -0.446 57.684 58.200 -0.118 0.000 0.838 262 S CB 1.086 64.346 63.200 0.099 0.000 1.178 262 S HN 0.784 nan 8.310 nan 0.000 0.494 263 H N 0.291 119.484 119.070 0.206 0.000 3.058 263 H HA 0.389 4.945 4.556 0.000 0.000 0.258 263 H C -0.188 175.374 175.328 0.391 0.000 1.015 263 H CA 0.374 56.589 56.048 0.278 0.000 1.210 263 H CB 0.293 30.197 29.762 0.236 0.000 1.481 263 H HN 0.566 nan 8.280 nan 0.000 0.492 264 D N 1.325 121.996 120.400 0.452 0.000 2.800 264 D HA -0.167 4.473 4.640 -0.000 0.000 0.232 264 D C -0.121 176.521 176.300 0.571 0.000 1.137 264 D CA 0.751 55.049 54.000 0.496 0.000 0.718 264 D CB -1.160 39.852 40.800 0.354 0.000 1.084 264 D HN 0.488 nan 8.370 nan 0.000 0.432 265 S N -0.705 115.159 115.700 0.274 0.000 2.600 265 S HA 0.584 5.054 4.470 -0.000 0.000 0.265 265 S C 0.588 175.091 174.600 -0.162 0.000 1.325 265 S CA -0.616 57.435 58.200 -0.249 0.000 1.002 265 S CB 1.567 64.659 63.200 -0.181 0.000 0.921 265 S HN 0.291 nan 8.310 nan 0.000 0.554 266 I N 1.677 121.980 120.570 -0.445 0.000 2.468 266 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 266 I C -0.209 175.835 176.117 -0.122 0.000 1.038 266 I CA -0.640 60.420 61.300 -0.400 0.000 1.083 266 I CB 1.308 38.732 38.000 -0.960 0.000 1.223 266 I HN 0.778 nan 8.210 nan 0.000 0.443 267 W N 2.747 123.921 121.300 -0.209 0.000 2.409 267 W HA -0.044 4.616 4.660 0.000 0.000 0.299 267 W C 1.015 177.556 176.519 0.037 0.000 1.203 267 W CA 0.442 57.742 57.345 -0.076 0.000 1.298 267 W CB -0.552 28.906 29.460 -0.002 0.000 1.127 267 W HN 0.450 nan 8.180 nan 0.000 0.528 268 H N -2.525 116.623 119.070 0.130 0.000 3.108 268 H HA 0.231 4.787 4.556 -0.000 0.000 0.329 268 H C -1.211 174.149 175.328 0.053 0.000 0.978 268 H CA -1.277 54.849 56.048 0.130 0.000 1.413 268 H CB 0.327 30.189 29.762 0.168 0.000 1.670 268 H HN -0.232 nan 8.280 nan 0.000 0.512 269 W N 5.388 126.542 121.300 -0.244 0.000 2.170 269 W HA 0.316 4.976 4.660 0.000 0.000 0.336 269 W C -0.284 176.119 176.519 -0.194 0.000 1.283 269 W CA -0.357 56.885 57.345 -0.171 0.000 1.224 269 W CB 0.634 30.022 29.460 -0.119 0.000 1.132 269 W HN 0.368 nan 8.180 nan 0.000 0.571 270 L N 3.471 124.718 121.223 0.040 0.000 2.325 270 L HA 0.788 5.128 4.340 -0.000 0.000 0.279 270 L C 0.953 177.850 176.870 0.045 0.000 1.054 270 L CA -0.282 54.491 54.840 -0.111 0.000 0.804 270 L CB 0.717 42.337 42.059 -0.732 0.000 1.200 270 L HN 0.768 nan 8.230 nan 0.000 0.436 271 G N 2.333 111.232 108.800 0.165 0.000 2.548 271 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.208 271 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.208 271 G C -0.654 174.322 174.900 0.127 0.000 1.308 271 G CA -0.838 44.386 45.100 0.208 0.000 0.924 271 G HN 0.575 nan 8.290 nan 0.000 0.540 272 R N 1.431 121.984 120.500 0.088 0.000 2.543 272 R HA 0.378 4.718 4.340 -0.000 0.000 0.277 272 R C -1.869 174.423 176.300 -0.014 0.000 1.074 272 R CA -0.720 55.402 56.100 0.037 0.000 1.076 272 R CB 0.398 30.711 30.300 0.022 0.000 0.993 272 R HN 0.499 nan 8.270 nan 0.000 0.459 273 P HA -0.002 nan 4.420 nan 0.000 0.262 273 P C -2.251 174.949 177.300 -0.167 0.000 1.182 273 P CA -0.775 62.266 63.100 -0.099 0.000 0.761 273 P CB -0.096 31.568 31.700 -0.060 0.000 0.795 274 P HA 0.094 nan 4.420 nan 0.000 0.268 274 P C -0.584 176.599 177.300 -0.195 0.000 1.205 274 P CA -0.120 62.772 63.100 -0.348 0.000 0.771 274 P CB 0.574 31.856 31.700 -0.697 0.000 0.858 275 A N 4.642 127.385 122.820 -0.129 0.000 2.316 275 A HA 0.404 4.724 4.320 -0.000 0.000 0.311 275 A C 0.459 178.008 177.584 -0.059 0.000 1.339 275 A CA -0.742 51.251 52.037 -0.074 0.000 0.960 275 A CB -0.549 18.421 19.000 -0.052 0.000 1.152 275 A HN 0.508 nan 8.150 nan 0.000 0.547 276 I N 5.554 126.101 120.570 -0.038 0.000 2.308 276 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 276 I C -1.627 174.488 176.117 -0.003 0.000 1.078 276 I CA -1.586 59.708 61.300 -0.010 0.000 1.292 276 I CB 1.013 39.026 38.000 0.021 0.000 1.423 276 I HN 0.521 nan 8.210 nan 0.000 0.493 277 P HA 0.036 nan 4.420 nan 0.000 0.271 277 P C 0.532 177.835 177.300 0.005 0.000 1.220 277 P CA -0.233 62.865 63.100 -0.003 0.000 0.768 277 P CB 0.719 32.415 31.700 -0.006 0.000 0.848 278 E N 2.598 122.801 120.200 0.005 0.000 2.273 278 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 278 E C 1.516 178.122 176.600 0.010 0.000 1.002 278 E CA 1.371 57.777 56.400 0.009 0.000 0.828 278 E CB -0.562 29.142 29.700 0.007 0.000 0.747 278 E HN 0.458 nan 8.360 nan 0.000 0.491 279 A N 1.202 124.026 122.820 0.006 0.000 2.067 279 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 279 A C 2.305 179.893 177.584 0.006 0.000 1.158 279 A CA 1.287 53.327 52.037 0.004 0.000 0.661 279 A CB -0.312 18.688 19.000 0.000 0.000 0.801 279 A HN 0.431 nan 8.150 nan 0.000 0.452 280 A N -1.432 121.394 122.820 0.009 0.000 2.348 280 A HA 0.445 4.765 4.320 -0.000 0.000 0.224 280 A C 1.526 179.127 177.584 0.029 0.000 1.227 280 A CA 0.037 52.082 52.037 0.012 0.000 0.885 280 A CB -0.244 18.762 19.000 0.009 0.000 0.933 280 A HN 0.292 nan 8.150 nan 0.000 0.506 281 L N 0.821 122.063 121.223 0.031 0.000 2.042 281 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 281 L C -0.140 176.759 176.870 0.047 0.000 1.076 281 L CA 2.520 57.386 54.840 0.043 0.000 0.749 281 L CB -1.182 40.896 42.059 0.032 0.000 0.893 281 L HN 0.292 nan 8.230 nan 0.000 0.432 282 P HA -0.140 nan 4.420 nan 0.000 0.217 282 P C 1.378 178.698 177.300 0.033 0.000 1.151 282 P CA 1.796 64.914 63.100 0.031 0.000 0.828 282 P CB 0.021 31.734 31.700 0.021 0.000 0.788 283 A N 0.447 123.281 122.820 0.024 0.000 1.972 283 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 283 A C 2.144 179.745 177.584 0.030 0.000 1.169 283 A CA 2.185 54.226 52.037 0.007 0.000 0.635 283 A CB -1.339 17.649 19.000 -0.020 0.000 0.810 283 A HN 0.246 nan 8.150 nan 0.000 0.446 284 V N -3.260 116.709 119.914 0.093 0.000 3.528 284 V HA 0.213 4.333 4.120 -0.000 0.000 0.294 284 V C 1.670 177.911 176.094 0.245 0.000 1.404 284 V CA 0.855 63.293 62.300 0.230 0.000 1.065 284 V CB -0.374 31.644 31.823 0.325 0.000 0.904 284 V HN 0.483 nan 8.190 nan 0.000 0.435 285 K N 1.265 121.748 120.400 0.138 0.000 2.044 285 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 285 K C 1.267 177.952 176.600 0.142 0.000 1.049 285 K CA 2.401 58.755 56.287 0.112 0.000 0.927 285 K CB -0.133 32.402 32.500 0.058 0.000 0.713 285 K HN 0.530 nan 8.250 nan 0.000 0.443 286 D N -0.815 119.609 120.400 0.040 0.000 2.342 286 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 286 D C -0.459 175.760 176.300 -0.136 0.000 1.101 286 D CA 0.042 53.924 54.000 -0.196 0.000 0.837 286 D CB -0.096 40.233 40.800 -0.784 0.000 0.938 286 D HN 0.315 nan 8.370 nan 0.000 0.508 287 W N 3.682 124.956 121.300 -0.042 0.000 1.664 287 W HA 0.141 4.801 4.660 -0.000 0.000 0.428 287 W C -0.342 176.218 176.519 0.069 0.000 0.726 287 W CA -0.428 56.929 57.345 0.020 0.000 1.774 287 W CB -0.967 28.544 29.460 0.085 0.000 1.801 287 W HN 0.049 nan 8.180 nan 0.000 0.243 288 H N 1.243 120.222 119.070 -0.152 0.000 3.046 288 H HA 0.421 4.977 4.556 0.000 0.000 0.361 288 H C -2.281 172.710 175.328 -0.561 0.000 1.235 288 H CA -2.112 53.731 56.048 -0.341 0.000 1.146 288 H CB 1.281 30.903 29.762 -0.234 0.000 1.859 288 H HN -0.139 nan 8.280 nan 0.000 0.548 289 P HA -0.096 nan 4.420 nan 0.000 0.236 289 P C 0.476 177.556 177.300 -0.367 0.000 1.172 289 P CA 0.882 63.615 63.100 -0.612 0.000 0.759 289 P CB 0.395 31.987 31.700 -0.180 0.000 0.843 290 L N -2.250 118.893 121.223 -0.133 0.000 2.616 290 L HA 0.125 4.465 4.340 -0.000 0.000 0.229 290 L C 2.682 179.616 176.870 0.106 0.000 1.110 290 L CA -0.077 54.807 54.840 0.073 0.000 0.884 290 L CB -1.027 41.144 42.059 0.186 0.000 1.115 290 L HN 0.076 nan 8.230 nan 0.000 0.481 291 H N 1.276 120.166 119.070 -0.300 0.000 2.321 291 H HA -0.148 4.408 4.556 0.000 0.000 0.300 291 H C 2.308 177.726 175.328 0.151 0.000 1.087 291 H CA 1.814 57.787 56.048 -0.125 0.000 1.319 291 H CB 0.345 29.951 29.762 -0.260 0.000 1.379 291 H HN 0.258 nan 8.280 nan 0.000 0.501 292 I N 0.269 121.027 120.570 0.313 0.000 2.179 292 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 292 I C 2.709 178.832 176.117 0.009 0.000 1.088 292 I CA 1.232 62.527 61.300 -0.008 0.000 1.357 292 I CB -0.267 37.680 38.000 -0.089 0.000 1.051 292 I HN 0.232 nan 8.210 nan 0.000 0.409 293 S N 0.419 116.171 115.700 0.086 0.000 2.356 293 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 293 S C 1.584 176.213 174.600 0.048 0.000 1.032 293 S CA 1.624 59.858 58.200 0.057 0.000 1.005 293 S CB -0.302 62.939 63.200 0.069 0.000 0.867 293 S HN 0.436 nan 8.310 nan 0.000 0.449 294 D N 0.795 121.241 120.400 0.077 0.000 2.162 294 D HA -0.004 4.636 4.640 -0.000 0.000 0.203 294 D C 1.320 177.666 176.300 0.075 0.000 0.967 294 D CA 0.976 55.026 54.000 0.083 0.000 0.840 294 D CB -0.156 40.721 40.800 0.128 0.000 0.972 294 D HN 0.399 nan 8.370 nan 0.000 0.482 295 D N -0.547 119.894 120.400 0.068 0.000 2.626 295 D HA 0.046 4.685 4.640 -0.000 0.000 0.274 295 D C 2.207 178.486 176.300 -0.033 0.000 1.045 295 D CA -0.171 53.861 54.000 0.053 0.000 0.925 295 D CB 0.533 41.440 40.800 0.178 0.000 1.260 295 D HN 0.039 nan 8.370 nan 0.000 0.490 296 I N 1.966 122.450 120.570 -0.143 0.000 2.133 296 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 296 I C 2.703 178.773 176.117 -0.077 0.000 1.074 296 I CA 0.945 62.158 61.300 -0.144 0.000 1.342 296 I CB -1.136 36.728 38.000 -0.225 0.000 1.053 296 I HN -0.014 nan 8.210 nan 0.000 0.404 297 L N 0.397 121.584 121.223 -0.060 0.000 2.042 297 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 297 L C -0.092 176.764 176.870 -0.024 0.000 1.076 297 L CA 1.653 56.470 54.840 -0.038 0.000 0.749 297 L CB -2.232 39.813 42.059 -0.023 0.000 0.893 297 L HN 0.186 nan 8.230 nan 0.000 0.432 298 P HA -0.144 nan 4.420 nan 0.000 0.217 298 P C 1.037 178.333 177.300 -0.006 0.000 1.150 298 P CA 1.321 64.419 63.100 -0.004 0.000 0.832 298 P CB 0.073 31.777 31.700 0.007 0.000 0.787 299 D N -1.026 119.368 120.400 -0.010 0.000 2.144 299 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 299 D C 1.829 178.119 176.300 -0.017 0.000 0.978 299 D CA 0.898 54.893 54.000 -0.008 0.000 0.833 299 D CB -0.582 40.215 40.800 -0.006 0.000 0.961 299 D HN 0.003 nan 8.370 nan 0.000 0.470 300 L N -0.067 121.138 121.223 -0.030 0.000 2.017 300 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 300 L C 2.644 179.498 176.870 -0.027 0.000 1.073 300 L CA 0.870 55.688 54.840 -0.037 0.000 0.745 300 L CB -0.423 41.605 42.059 -0.051 0.000 0.894 300 L HN 0.027 nan 8.230 nan 0.000 0.432 301 R N 0.023 120.510 120.500 -0.021 0.000 2.091 301 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 301 R C 2.232 178.525 176.300 -0.011 0.000 1.136 301 R CA 1.290 57.382 56.100 -0.015 0.000 0.959 301 R CB -0.794 29.500 30.300 -0.010 0.000 0.856 301 R HN 0.373 nan 8.270 nan 0.000 0.437 302 R N 1.493 121.988 120.500 -0.008 0.000 2.120 302 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 302 R C 1.648 177.944 176.300 -0.006 0.000 1.123 302 R CA 1.518 57.616 56.100 -0.004 0.000 0.975 302 R CB 0.008 30.308 30.300 -0.000 0.000 0.866 302 R HN 0.238 nan 8.270 nan 0.000 0.446 303 R N -1.297 119.197 120.500 -0.010 0.000 2.356 303 R HA 0.201 4.541 4.340 -0.000 0.000 0.234 303 R C 0.772 177.064 176.300 -0.014 0.000 0.929 303 R CA 0.593 56.687 56.100 -0.011 0.000 1.084 303 R CB 0.548 30.840 30.300 -0.013 0.000 1.105 303 R HN 0.322 nan 8.270 nan 0.000 0.515 304 G N 0.794 109.585 108.800 -0.014 0.000 2.231 304 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.206 304 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.206 304 G C 0.054 174.943 174.900 -0.018 0.000 0.996 304 G CA -0.364 44.727 45.100 -0.015 0.000 0.645 304 G HN 0.157 nan 8.290 nan 0.000 0.498 305 I N 3.427 123.983 120.570 -0.023 0.000 2.598 305 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 305 I C 1.627 177.731 176.117 -0.021 0.000 1.140 305 I CA 0.572 61.856 61.300 -0.027 0.000 1.420 305 I CB 0.073 38.051 38.000 -0.037 0.000 1.387 305 I HN 0.405 nan 8.210 nan 0.000 0.553 306 T N 2.106 116.648 114.554 -0.019 0.000 2.828 306 T HA 0.109 4.459 4.350 -0.000 0.000 0.290 306 T C 1.019 175.711 174.700 -0.013 0.000 1.019 306 T CA -0.466 61.625 62.100 -0.015 0.000 1.031 306 T CB 1.429 70.289 68.868 -0.013 0.000 1.001 306 T HN 0.573 nan 8.240 nan 0.000 0.531 307 E N 0.046 120.240 120.200 -0.010 0.000 2.204 307 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 307 E C 1.977 178.573 176.600 -0.006 0.000 0.989 307 E CA 1.423 57.819 56.400 -0.007 0.000 0.824 307 E CB -0.264 29.433 29.700 -0.004 0.000 0.756 307 E HN 0.861 nan 8.360 nan 0.000 0.477 308 E N -0.173 120.023 120.200 -0.007 0.000 2.072 308 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 308 E C 2.007 178.603 176.600 -0.006 0.000 0.985 308 E CA 1.149 57.546 56.400 -0.005 0.000 0.801 308 E CB 0.012 29.708 29.700 -0.007 0.000 0.750 308 E HN 0.398 nan 8.360 nan 0.000 0.452 309 Q N -0.167 119.626 119.800 -0.011 0.000 2.079 309 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 309 Q C 2.320 178.312 176.000 -0.014 0.000 0.974 309 Q CA 1.470 57.264 55.803 -0.013 0.000 0.840 309 Q CB 0.116 28.842 28.738 -0.020 0.000 0.898 309 Q HN 0.208 nan 8.270 nan 0.000 0.430 310 V N 0.446 120.351 119.914 -0.015 0.000 2.358 310 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 310 V C 2.214 178.306 176.094 -0.004 0.000 1.047 310 V CA 1.951 64.242 62.300 -0.015 0.000 1.035 310 V CB -1.069 30.745 31.823 -0.015 0.000 0.658 310 V HN 0.528 nan 8.190 nan 0.000 0.452 311 G N -0.982 107.818 108.800 0.000 0.000 2.432 311 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 311 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 311 G C 1.505 176.412 174.900 0.012 0.000 1.135 311 G CA 0.997 46.102 45.100 0.007 0.000 0.767 311 G HN 0.488 nan 8.290 nan 0.000 0.550 312 Q N 0.317 120.121 119.800 0.007 0.000 2.020 312 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 312 Q C 2.573 178.584 176.000 0.018 0.000 0.982 312 Q CA 1.573 57.382 55.803 0.011 0.000 0.838 312 Q CB -0.377 28.364 28.738 0.006 0.000 0.899 312 Q HN 0.509 nan 8.270 nan 0.000 0.423 313 M N -0.577 119.030 119.600 0.012 0.000 2.117 313 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 313 M C 2.036 178.357 176.300 0.035 0.000 1.065 313 M CA 2.033 57.344 55.300 0.018 0.000 1.114 313 M CB -0.419 32.178 32.600 -0.006 0.000 1.361 313 M HN 0.421 nan 8.290 nan 0.000 0.408 314 T N -3.400 111.172 114.554 0.029 0.000 3.057 314 T HA 0.137 4.487 4.350 -0.000 0.000 0.254 314 T C 1.377 176.109 174.700 0.054 0.000 1.094 314 T CA 0.361 62.486 62.100 0.042 0.000 1.088 314 T CB 0.078 68.962 68.868 0.027 0.000 0.934 314 T HN 0.183 nan 8.240 nan 0.000 0.497 315 V N 0.287 120.229 119.914 0.047 0.000 3.102 315 V HA 0.397 4.517 4.120 -0.000 0.000 0.225 315 V C 2.857 178.981 176.094 0.049 0.000 1.301 315 V CA 0.529 62.858 62.300 0.050 0.000 1.308 315 V CB -0.772 31.072 31.823 0.035 0.000 1.129 315 V HN 0.452 nan 8.190 nan 0.000 0.502 316 G N 1.239 110.060 108.800 0.035 0.000 2.480 316 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 316 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 316 G C 1.318 176.235 174.900 0.027 0.000 1.200 316 G CA 1.483 46.599 45.100 0.027 0.000 0.782 316 G HN 0.480 nan 8.290 nan 0.000 0.554 317 N N 1.317 120.035 118.700 0.030 0.000 2.043 317 N HA -0.074 4.666 4.740 -0.000 0.000 0.193 317 N C -0.126 175.394 175.510 0.015 0.000 1.037 317 N CA 1.778 54.838 53.050 0.017 0.000 0.851 317 N CB -1.255 37.249 38.487 0.028 0.000 1.027 317 N HN 0.296 nan 8.380 nan 0.000 0.422 318 P HA -0.023 nan 4.420 nan 0.000 0.218 318 P C 0.902 178.319 177.300 0.195 0.000 1.149 318 P CA 1.335 64.581 63.100 0.242 0.000 0.817 318 P CB 0.038 31.939 31.700 0.334 0.000 0.785 319 A N 0.611 123.496 122.820 0.108 0.000 1.933 319 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 319 A C 2.539 180.145 177.584 0.038 0.000 1.175 319 A CA 1.325 53.411 52.037 0.081 0.000 0.628 319 A CB -1.152 17.879 19.000 0.053 0.000 0.814 319 A HN 0.054 nan 8.150 nan 0.000 0.444 320 R N -0.697 119.800 120.500 -0.005 0.000 2.062 320 R HA 0.086 4.426 4.340 -0.000 0.000 0.226 320 R C 2.073 178.308 176.300 -0.110 0.000 1.125 320 R CA 1.202 57.277 56.100 -0.041 0.000 0.966 320 R CB -0.355 29.921 30.300 -0.040 0.000 0.861 320 R HN 0.512 nan 8.270 nan 0.000 0.433 321 L N 0.015 121.098 121.223 -0.232 0.000 2.093 321 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 321 L C 1.242 177.761 176.870 -0.585 0.000 1.085 321 L CA 1.307 55.850 54.840 -0.495 0.000 0.755 321 L CB 0.030 41.604 42.059 -0.808 0.000 0.904 321 L HN 0.170 nan 8.230 nan 0.000 0.435 322 F N -1.438 118.518 119.950 0.009 0.000 2.724 322 F HA 0.308 4.835 4.527 0.000 0.000 0.306 322 F C 1.557 177.359 175.800 0.004 0.000 1.100 322 F CA -0.124 57.879 58.000 0.004 0.000 1.255 322 F CB -0.758 38.243 39.000 0.002 0.000 1.072 322 F HN -0.105 nan 8.300 nan 0.000 0.589 323 G N 0.000 108.879 108.800 0.132 0.000 5.446 323 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 323 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 323 G CA 0.000 45.152 45.100 0.087 0.000 0.502 323 G HN 0.000 nan 8.290 nan 0.000 0.925