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 2w1t_1_B DATA FIRST_RESID 5 DATA SEQUENCE GIVRRIDDLG RVVIPKEIRR TLRIREGDPL EIFVDRDGEV ILKKYSPISE DATA SEQUENCE LGDFAKEYAD ALYDSLGHSV LICDRDVYIA VSGSSKKDYL NKSISEMLER DATA SEQUENCE TMDQRSSVLE SDAKSVQLVN GIDEDMNSYT VGPIVANGDP IGAVVIFSKD DATA SEQUENCE QTMGEVEHKA VETAAGFLAR QME 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.904 174.900 0.007 0.000 0.946 5 G CA 0.000 45.104 45.100 0.007 0.000 0.502 6 I N 1.722 122.297 120.570 0.007 0.000 2.321 6 I HA 0.408 4.578 4.170 0.000 0.000 0.291 6 I C -0.075 176.046 176.117 0.008 0.000 0.998 6 I CA -1.030 60.274 61.300 0.007 0.000 1.227 6 I CB 1.930 39.934 38.000 0.008 0.000 1.368 6 I HN -0.179 nan 8.210 nan 0.000 0.466 7 V N 7.109 127.027 119.914 0.007 0.000 2.435 7 V HA 0.564 4.684 4.120 0.000 0.000 0.290 7 V C 0.084 176.182 176.094 0.006 0.000 1.030 7 V CA -0.759 61.545 62.300 0.007 0.000 0.881 7 V CB 1.547 33.374 31.823 0.006 0.000 0.983 7 V HN 0.627 nan 8.190 nan 0.000 0.445 8 R N 3.209 123.713 120.500 0.007 0.000 2.744 8 R HA 0.604 4.944 4.340 0.000 0.000 0.279 8 R C -0.677 175.627 176.300 0.005 0.000 0.977 8 R CA -0.861 55.243 56.100 0.006 0.000 0.906 8 R CB 2.654 32.957 30.300 0.007 0.000 1.197 8 R HN 0.679 nan 8.270 nan 0.000 0.463 9 R N 1.152 121.654 120.500 0.004 0.000 2.457 9 R HA 0.437 4.777 4.340 0.000 0.000 0.284 9 R C 0.311 176.613 176.300 0.003 0.000 1.024 9 R CA -0.765 55.337 56.100 0.004 0.000 1.025 9 R CB 1.208 31.510 30.300 0.003 0.000 1.063 9 R HN 0.486 nan 8.270 nan 0.000 0.493 10 I N 2.615 123.187 120.570 0.003 0.000 2.428 10 I HA 0.011 4.181 4.170 0.000 0.000 0.289 10 I C -0.052 176.066 176.117 0.001 0.000 1.019 10 I CA -0.312 60.989 61.300 0.002 0.000 1.351 10 I CB 0.638 38.639 38.000 0.002 0.000 1.412 10 I HN 0.681 nan 8.210 nan 0.000 0.513 11 D N 6.328 126.728 120.400 -0.000 0.000 2.466 11 D HA 0.095 4.735 4.640 0.000 0.000 0.262 11 D C -0.815 175.483 176.300 -0.002 0.000 1.177 11 D CA -0.575 53.425 54.000 -0.001 0.000 1.035 11 D CB 0.397 41.197 40.800 -0.001 0.000 1.105 11 D HN 0.489 nan 8.370 nan 0.000 0.551 12 D N -0.026 120.372 120.400 -0.002 0.000 2.487 12 D HA 0.020 4.661 4.640 0.000 0.000 0.243 12 D C 0.899 177.197 176.300 -0.004 0.000 1.154 12 D CA -0.116 53.882 54.000 -0.003 0.000 0.876 12 D CB 0.732 41.531 40.800 -0.003 0.000 1.161 12 D HN 0.648 nan 8.370 nan 0.000 0.478 13 L N 1.421 122.641 121.223 -0.005 0.000 3.016 13 L HA -0.169 4.171 4.340 0.000 0.000 0.451 13 L C 1.305 178.170 176.870 -0.008 0.000 0.759 13 L CA 0.165 55.001 54.840 -0.007 0.000 2.420 13 L CB -1.737 40.318 42.059 -0.007 0.000 1.202 13 L HN 0.796 nan 8.230 nan 0.000 0.573 14 G N 0.782 109.578 108.800 -0.006 0.000 2.179 14 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 14 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 14 G C 0.176 175.073 174.900 -0.006 0.000 1.010 14 G CA 0.751 45.847 45.100 -0.006 0.000 0.736 14 G HN 0.414 nan 8.290 nan 0.000 0.513 15 R N -0.475 120.022 120.500 -0.005 0.000 2.221 15 R HA 0.565 4.905 4.340 0.000 0.000 0.327 15 R C 0.041 176.341 176.300 -0.001 0.000 1.033 15 R CA -0.375 55.723 56.100 -0.004 0.000 0.887 15 R CB 2.001 32.299 30.300 -0.004 0.000 1.057 15 R HN 0.197 nan 8.270 nan 0.000 0.455 16 V N 4.851 124.765 119.914 0.001 0.000 2.547 16 V HA 0.378 4.498 4.120 0.000 0.000 0.299 16 V C -0.580 175.517 176.094 0.004 0.000 1.040 16 V CA -0.801 61.501 62.300 0.003 0.000 0.913 16 V CB 2.022 33.848 31.823 0.006 0.000 0.992 16 V HN 0.529 nan 8.190 nan 0.000 0.449 17 V N 8.180 128.097 119.914 0.005 0.000 2.432 17 V HA 0.487 4.607 4.120 0.000 0.000 0.271 17 V C 0.097 176.196 176.094 0.008 0.000 1.046 17 V CA -0.194 62.109 62.300 0.006 0.000 0.945 17 V CB 0.905 32.731 31.823 0.005 0.000 0.992 17 V HN 0.743 nan 8.190 nan 0.000 0.471 18 I N 9.608 130.184 120.570 0.009 0.000 2.363 18 I HA 0.301 4.471 4.170 0.000 0.000 0.292 18 I C -1.913 174.210 176.117 0.011 0.000 1.075 18 I CA -1.697 59.610 61.300 0.012 0.000 1.333 18 I CB 1.001 39.010 38.000 0.015 0.000 1.415 18 I HN 0.524 nan 8.210 nan 0.000 0.502 19 P HA -0.026 nan 4.420 nan 0.000 0.264 19 P C 0.177 177.483 177.300 0.009 0.000 1.179 19 P CA 0.023 63.128 63.100 0.009 0.000 0.763 19 P CB 0.619 32.324 31.700 0.009 0.000 0.806 20 K N 1.797 122.202 120.400 0.008 0.000 2.152 20 K HA -0.187 4.133 4.320 0.000 0.000 0.206 20 K C 1.663 178.268 176.600 0.009 0.000 1.048 20 K CA 1.588 57.880 56.287 0.008 0.000 0.933 20 K CB -0.231 32.273 32.500 0.007 0.000 0.721 20 K HN 0.543 nan 8.250 nan 0.000 0.447 21 E N 0.580 120.785 120.200 0.008 0.000 2.035 21 E HA -0.240 4.110 4.350 0.000 0.000 0.204 21 E C 1.931 178.537 176.600 0.010 0.000 1.025 21 E CA 1.498 57.903 56.400 0.009 0.000 0.835 21 E CB -0.353 29.352 29.700 0.008 0.000 0.764 21 E HN 0.165 nan 8.360 nan 0.000 0.457 22 I N 1.174 121.751 120.570 0.011 0.000 2.113 22 I HA -0.308 3.863 4.170 0.000 0.000 0.242 22 I C 2.375 178.500 176.117 0.013 0.000 1.064 22 I CA 1.678 62.986 61.300 0.013 0.000 1.320 22 I CB -1.124 36.885 38.000 0.014 0.000 1.028 22 I HN 0.167 nan 8.210 nan 0.000 0.406 23 R N -0.142 120.365 120.500 0.013 0.000 2.237 23 R HA -0.097 4.244 4.340 0.000 0.000 0.219 23 R C 2.289 178.596 176.300 0.012 0.000 1.080 23 R CA 0.521 56.630 56.100 0.014 0.000 0.995 23 R CB -0.095 30.212 30.300 0.012 0.000 0.875 23 R HN 0.340 nan 8.270 nan 0.000 0.462 24 R N -0.114 120.393 120.500 0.011 0.000 2.074 24 R HA -0.017 4.323 4.340 0.000 0.000 0.218 24 R C 2.292 178.598 176.300 0.010 0.000 1.137 24 R CA 1.491 57.597 56.100 0.010 0.000 0.998 24 R CB -1.067 29.238 30.300 0.009 0.000 0.895 24 R HN 0.153 nan 8.270 nan 0.000 0.442 25 T N 0.008 114.569 114.554 0.010 0.000 2.996 25 T HA -0.042 4.308 4.350 0.000 0.000 0.271 25 T C 1.376 176.082 174.700 0.011 0.000 1.126 25 T CA 0.969 63.075 62.100 0.010 0.000 1.103 25 T CB -0.018 68.856 68.868 0.010 0.000 0.870 25 T HN 0.142 nan 8.240 nan 0.000 0.528 26 L N 0.230 121.460 121.223 0.012 0.000 2.966 26 L HA 0.389 4.729 4.340 0.000 0.000 0.262 26 L C 0.720 177.598 176.870 0.013 0.000 1.165 26 L CA -0.377 54.471 54.840 0.013 0.000 0.978 26 L CB 0.111 42.180 42.059 0.017 0.000 1.337 26 L HN 0.311 nan 8.230 nan 0.000 0.563 27 R N 0.682 121.190 120.500 0.012 0.000 3.225 27 R HA -0.193 4.147 4.340 0.000 0.000 0.245 27 R C -0.651 175.657 176.300 0.014 0.000 0.928 27 R CA 0.576 56.682 56.100 0.011 0.000 0.632 27 R CB -2.869 27.436 30.300 0.009 0.000 1.038 27 R HN 0.369 nan 8.270 nan 0.000 0.461 28 I N 1.166 121.746 120.570 0.016 0.000 2.304 28 I HA 0.330 4.500 4.170 0.000 0.000 0.291 28 I C 0.725 176.851 176.117 0.016 0.000 1.018 28 I CA -0.693 60.618 61.300 0.019 0.000 1.260 28 I CB 0.910 38.924 38.000 0.023 0.000 1.390 28 I HN 0.216 nan 8.210 nan 0.000 0.475 29 R N 3.759 124.268 120.500 0.016 0.000 2.674 29 R HA 0.331 4.671 4.340 0.000 0.000 0.266 29 R C -0.067 176.241 176.300 0.013 0.000 1.016 29 R CA -0.947 55.161 56.100 0.013 0.000 1.062 29 R CB 1.338 31.645 30.300 0.012 0.000 1.142 29 R HN 0.579 nan 8.270 nan 0.000 0.517 30 E N 0.478 120.684 120.200 0.010 0.000 2.529 30 E HA -0.079 4.271 4.350 0.000 0.000 0.259 30 E C 0.485 177.090 176.600 0.009 0.000 0.966 30 E CA 1.293 57.698 56.400 0.009 0.000 0.937 30 E CB 0.169 29.873 29.700 0.006 0.000 0.923 30 E HN 0.766 nan 8.360 nan 0.000 0.468 31 G N 4.117 112.922 108.800 0.009 0.000 2.258 31 G HA2 -0.244 3.716 3.960 0.000 0.000 0.233 31 G HA3 -0.244 3.716 3.960 0.000 0.000 0.233 31 G C -0.152 174.757 174.900 0.015 0.000 1.006 31 G CA 0.065 45.170 45.100 0.009 0.000 0.620 31 G HN 0.678 nan 8.290 nan 0.000 0.511 32 D N 3.013 123.425 120.400 0.020 0.000 2.525 32 D HA 0.419 5.059 4.640 0.000 0.000 0.235 32 D C -1.788 174.532 176.300 0.035 0.000 1.137 32 D CA -0.010 54.010 54.000 0.032 0.000 0.868 32 D CB 0.899 41.719 40.800 0.033 0.000 1.180 32 D HN 0.297 nan 8.370 nan 0.000 0.465 33 P HA 0.328 nan 4.420 nan 0.000 0.290 33 P C -0.720 176.626 177.300 0.076 0.000 1.276 33 P CA -0.446 62.681 63.100 0.046 0.000 0.808 33 P CB 0.774 32.523 31.700 0.082 0.000 0.966 34 L N 1.579 122.820 121.223 0.030 0.000 2.362 34 L HA 0.459 4.799 4.340 0.000 0.000 0.275 34 L C 0.546 177.421 176.870 0.009 0.000 0.998 34 L CA -0.828 54.046 54.840 0.056 0.000 0.820 34 L CB 2.180 44.263 42.059 0.041 0.000 1.270 34 L HN 0.364 nan 8.230 nan 0.000 0.415 35 E N 3.473 123.714 120.200 0.068 0.000 2.283 35 E HA 0.381 4.731 4.350 0.000 0.000 0.278 35 E C -0.946 175.580 176.600 -0.124 0.000 1.027 35 E CA -0.690 55.671 56.400 -0.065 0.000 0.843 35 E CB 1.106 30.824 29.700 0.031 0.000 1.062 35 E HN 0.349 nan 8.360 nan 0.000 0.401 36 I N 4.594 124.980 120.570 -0.307 0.000 2.392 36 I HA 0.341 4.512 4.170 0.000 0.000 0.295 36 I C -0.360 175.460 176.117 -0.495 0.000 0.985 36 I CA -0.416 60.750 61.300 -0.223 0.000 1.221 36 I CB 0.327 38.246 38.000 -0.135 0.000 1.366 36 I HN 0.475 nan 8.210 nan 0.000 0.467 37 F N 3.726 123.682 119.950 0.010 0.000 2.577 37 F HA 0.600 5.127 4.527 0.000 0.000 0.318 37 F C 0.023 175.827 175.800 0.007 0.000 1.065 37 F CA -1.053 56.953 58.000 0.010 0.000 0.929 37 F CB 2.016 41.026 39.000 0.015 0.000 1.237 37 F HN 0.008 nan 8.300 nan 0.000 0.468 38 V N 1.062 121.089 119.914 0.188 0.000 2.483 38 V HA 0.366 4.486 4.120 0.000 0.000 0.295 38 V C -0.865 175.296 176.094 0.112 0.000 1.035 38 V CA -0.487 61.881 62.300 0.115 0.000 0.896 38 V CB 1.861 33.723 31.823 0.065 0.000 0.986 38 V HN 0.753 nan 8.190 nan 0.000 0.447 39 D N 1.993 122.438 120.400 0.074 0.000 2.449 39 D HA 0.431 5.071 4.640 0.000 0.000 0.250 39 D C 1.195 177.515 176.300 0.033 0.000 1.050 39 D CA -0.675 53.354 54.000 0.048 0.000 1.024 39 D CB 1.345 42.163 40.800 0.030 0.000 1.218 39 D HN 0.265 nan 8.370 nan 0.000 0.566 40 R N 0.718 121.231 120.500 0.023 0.000 2.136 40 R HA -0.155 4.185 4.340 0.000 0.000 0.242 40 R C 0.756 177.066 176.300 0.016 0.000 1.131 40 R CA 1.525 57.636 56.100 0.018 0.000 0.937 40 R CB -1.027 29.280 30.300 0.011 0.000 0.863 40 R HN 0.545 nan 8.270 nan 0.000 0.435 41 D N -0.350 120.058 120.400 0.014 0.000 2.390 41 D HA 0.076 4.716 4.640 0.000 0.000 0.235 41 D C 0.756 177.065 176.300 0.016 0.000 1.040 41 D CA 1.010 55.018 54.000 0.013 0.000 0.923 41 D CB -0.332 40.474 40.800 0.011 0.000 0.886 41 D HN 0.557 nan 8.370 nan 0.000 0.532 42 G N 1.477 110.290 108.800 0.020 0.000 2.272 42 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 42 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 42 G C -0.039 174.876 174.900 0.025 0.000 1.067 42 G CA 0.267 45.381 45.100 0.022 0.000 0.902 42 G HN 0.506 nan 8.290 nan 0.000 0.500 43 E N -0.533 119.685 120.200 0.030 0.000 2.214 43 E HA 0.633 4.983 4.350 0.000 0.000 0.274 43 E C -0.215 176.415 176.600 0.049 0.000 0.977 43 E CA -1.083 55.337 56.400 0.033 0.000 0.827 43 E CB 2.385 32.102 29.700 0.027 0.000 1.130 43 E HN 0.137 nan 8.360 nan 0.000 0.394 44 V N 3.735 123.679 119.914 0.050 0.000 2.509 44 V HA 0.240 4.360 4.120 0.000 0.000 0.284 44 V C 0.142 176.289 176.094 0.089 0.000 1.047 44 V CA -0.657 61.685 62.300 0.070 0.000 0.952 44 V CB 1.012 32.864 31.823 0.049 0.000 0.988 44 V HN 0.617 nan 8.190 nan 0.000 0.469 45 I N 5.858 126.519 120.570 0.152 0.000 2.433 45 I HA 0.514 4.684 4.170 0.000 0.000 0.292 45 I C -0.429 175.832 176.117 0.240 0.000 1.001 45 I CA -0.459 60.946 61.300 0.176 0.000 1.119 45 I CB 1.630 39.733 38.000 0.171 0.000 1.289 45 I HN 0.392 nan 8.210 nan 0.000 0.438 46 L N 6.588 127.910 121.223 0.165 0.000 2.341 46 L HA 0.577 4.917 4.340 0.000 0.000 0.278 46 L C -0.358 176.609 176.870 0.160 0.000 1.005 46 L CA -0.709 54.224 54.840 0.156 0.000 0.818 46 L CB 1.749 43.859 42.059 0.085 0.000 1.259 46 L HN 0.605 nan 8.230 nan 0.000 0.418 47 K N 1.893 122.418 120.400 0.209 0.000 2.468 47 K HA 0.496 4.816 4.320 0.000 0.000 0.252 47 K C -1.258 175.439 176.600 0.161 0.000 0.932 47 K CA -1.111 55.277 56.287 0.168 0.000 0.794 47 K CB 2.119 34.725 32.500 0.177 0.000 1.241 47 K HN 0.305 nan 8.250 nan 0.000 0.428 48 K N 2.252 122.717 120.400 0.109 0.000 2.473 48 K HA -0.163 4.158 4.320 0.000 0.000 0.277 48 K C -0.683 176.001 176.600 0.139 0.000 1.052 48 K CA 0.360 56.708 56.287 0.103 0.000 1.114 48 K CB -0.131 32.401 32.500 0.055 0.000 0.869 48 K HN 0.542 nan 8.250 nan 0.000 0.481 49 Y N 2.472 122.792 120.300 0.033 0.000 2.404 49 Y HA 0.046 4.596 4.550 0.000 0.000 0.344 49 Y C 0.827 176.738 175.900 0.018 0.000 0.995 49 Y CA 0.399 58.517 58.100 0.031 0.000 1.201 49 Y CB 1.293 39.760 38.460 0.012 0.000 1.151 49 Y HN 0.673 nan 8.280 nan 0.000 0.517 50 S N 4.506 119.911 115.700 -0.493 0.000 2.930 50 S HA 0.379 4.849 4.470 0.000 0.000 0.253 50 S C -2.055 172.166 174.600 -0.631 0.000 1.083 50 S CA 0.043 57.949 58.200 -0.491 0.000 0.836 50 S CB -0.293 62.781 63.200 -0.211 0.000 0.814 50 S HN 0.702 nan 8.310 nan 0.000 0.467 51 P HA 0.577 nan 4.420 nan 0.000 0.348 51 P C 0.202 177.428 177.300 -0.124 0.000 1.239 51 P CA -0.649 62.310 63.100 -0.234 0.000 0.783 51 P CB 0.014 31.655 31.700 -0.098 0.000 1.515 52 I N -3.921 116.612 120.570 -0.060 0.000 5.449 52 I HA -0.267 3.904 4.170 0.000 0.000 0.129 52 I C -0.309 175.764 176.117 -0.074 0.000 1.235 52 I CA 0.426 61.695 61.300 -0.053 0.000 2.594 52 I CB -1.997 35.982 38.000 -0.036 0.000 2.150 52 I HN 0.464 nan 8.210 nan 0.000 0.317 53 S N 0.442 116.099 115.700 -0.070 0.000 2.610 53 S HA 0.742 5.212 4.470 0.000 0.000 0.273 53 S C -0.556 173.995 174.600 -0.081 0.000 1.274 53 S CA -0.485 57.660 58.200 -0.092 0.000 1.023 53 S CB 1.972 65.124 63.200 -0.081 0.000 0.962 53 S HN 0.625 nan 8.310 nan 0.000 0.523 54 E N 0.135 120.278 120.200 -0.095 0.000 2.343 54 E HA 0.449 4.799 4.350 0.000 0.000 0.278 54 E C -1.350 175.218 176.600 -0.055 0.000 0.910 54 E CA -0.762 55.599 56.400 -0.066 0.000 0.757 54 E CB 1.380 31.043 29.700 -0.062 0.000 1.218 54 E HN 0.562 nan 8.360 nan 0.000 0.435 55 L N 2.372 123.584 121.223 -0.019 0.000 2.640 55 L HA 0.209 4.549 4.340 0.000 0.000 0.280 55 L C 1.214 178.092 176.870 0.014 0.000 1.229 55 L CA 2.550 57.400 54.840 0.016 0.000 0.919 55 L CB -0.086 41.982 42.059 0.014 0.000 1.168 55 L HN 0.818 nan 8.230 nan 0.000 0.496 56 G N 2.500 111.328 108.800 0.047 0.000 2.227 56 G HA2 -0.191 3.769 3.960 0.000 0.000 0.168 56 G HA3 -0.191 3.769 3.960 0.000 0.000 0.168 56 G C 0.522 175.425 174.900 0.005 0.000 1.006 56 G CA 0.079 45.205 45.100 0.043 0.000 0.684 56 G HN 0.581 nan 8.290 nan 0.000 0.489 57 D N -0.394 119.949 120.400 -0.095 0.000 2.325 57 D HA 0.520 5.161 4.640 0.000 0.000 0.234 57 D C 1.092 177.218 176.300 -0.290 0.000 1.122 57 D CA 0.342 54.149 54.000 -0.322 0.000 0.850 57 D CB -0.181 40.211 40.800 -0.680 0.000 0.921 57 D HN 0.570 nan 8.370 nan 0.000 0.513 58 F N -1.973 118.034 119.950 0.094 0.000 2.093 58 F HA -0.005 4.522 4.527 0.000 0.000 0.443 58 F C 1.955 177.872 175.800 0.195 0.000 0.870 58 F CA 0.034 58.129 58.000 0.158 0.000 0.787 58 F CB -0.237 38.853 39.000 0.152 0.000 1.238 58 F HN -0.032 nan 8.300 nan 0.000 0.522 59 A N 1.004 124.038 122.820 0.357 0.000 1.873 59 A HA -0.309 4.011 4.320 0.000 0.000 0.218 59 A C 1.801 179.529 177.584 0.240 0.000 1.193 59 A CA 2.681 54.872 52.037 0.257 0.000 0.629 59 A CB -0.671 18.432 19.000 0.170 0.000 0.826 59 A HN 0.299 nan 8.150 nan 0.000 0.447 60 K N -0.025 120.490 120.400 0.192 0.000 2.001 60 K HA -0.206 4.114 4.320 0.000 0.000 0.214 60 K C 1.779 178.479 176.600 0.167 0.000 1.050 60 K CA 2.346 58.724 56.287 0.153 0.000 0.934 60 K CB -0.570 31.999 32.500 0.116 0.000 0.718 60 K HN 0.426 nan 8.250 nan 0.000 0.443 61 E N -0.780 119.533 120.200 0.188 0.000 2.085 61 E HA -0.173 4.177 4.350 0.000 0.000 0.194 61 E C 1.981 178.663 176.600 0.136 0.000 0.994 61 E CA 1.662 58.153 56.400 0.152 0.000 0.801 61 E CB -0.398 29.404 29.700 0.170 0.000 0.743 61 E HN 0.462 nan 8.360 nan 0.000 0.453 62 Y N 0.178 120.552 120.300 0.123 0.000 2.145 62 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 62 Y C 2.249 178.200 175.900 0.085 0.000 1.145 62 Y CA 1.384 59.539 58.100 0.091 0.000 1.148 62 Y CB -0.239 38.293 38.460 0.119 0.000 0.981 62 Y HN 0.095 nan 8.280 nan 0.000 0.507 63 A N -0.020 122.995 122.820 0.325 0.000 1.908 63 A HA -0.236 4.084 4.320 0.000 0.000 0.218 63 A C 1.887 179.577 177.584 0.177 0.000 1.181 63 A CA 2.105 54.279 52.037 0.229 0.000 0.627 63 A CB -0.831 18.266 19.000 0.161 0.000 0.818 63 A HN 0.491 nan 8.150 nan 0.000 0.445 64 D N -0.003 120.482 120.400 0.143 0.000 2.104 64 D HA -0.089 4.551 4.640 0.000 0.000 0.194 64 D C 2.284 178.654 176.300 0.117 0.000 0.994 64 D CA 1.657 55.739 54.000 0.136 0.000 0.830 64 D CB -0.473 40.386 40.800 0.097 0.000 0.959 64 D HN 0.419 nan 8.370 nan 0.000 0.452 65 A N 0.626 123.462 122.820 0.027 0.000 1.902 65 A HA -0.123 4.197 4.320 0.000 0.000 0.217 65 A C 2.428 179.996 177.584 -0.026 0.000 1.181 65 A CA 0.895 52.895 52.037 -0.061 0.000 0.623 65 A CB -0.821 18.048 19.000 -0.218 0.000 0.818 65 A HN 0.222 nan 8.150 nan 0.000 0.443 66 L N -2.001 119.255 121.223 0.055 0.000 2.131 66 L HA -0.200 4.140 4.340 0.000 0.000 0.210 66 L C 2.575 179.503 176.870 0.097 0.000 1.092 66 L CA 1.687 56.590 54.840 0.105 0.000 0.759 66 L CB -0.450 41.735 42.059 0.212 0.000 0.903 66 L HN 0.656 nan 8.230 nan 0.000 0.435 67 Y N 0.845 121.143 120.300 -0.004 0.000 2.206 67 Y HA -0.214 4.336 4.550 0.000 0.000 0.292 67 Y C 2.206 178.072 175.900 -0.057 0.000 1.123 67 Y CA 1.447 59.526 58.100 -0.035 0.000 1.142 67 Y CB -0.247 38.195 38.460 -0.031 0.000 1.006 67 Y HN 0.174 nan 8.280 nan 0.000 0.518 68 D N -0.595 119.667 120.400 -0.230 0.000 2.149 68 D HA -0.201 4.439 4.640 0.000 0.000 0.198 68 D C 2.382 178.521 176.300 -0.268 0.000 0.990 68 D CA 1.683 55.503 54.000 -0.300 0.000 0.839 68 D CB -0.445 40.278 40.800 -0.127 0.000 0.948 68 D HN 0.395 nan 8.370 nan 0.000 0.460 69 S N -0.831 114.761 115.700 -0.180 0.000 2.371 69 S HA 0.025 4.495 4.470 0.000 0.000 0.221 69 S C 1.861 176.365 174.600 -0.159 0.000 1.036 69 S CA 0.462 58.578 58.200 -0.140 0.000 0.965 69 S CB -0.030 63.117 63.200 -0.088 0.000 0.845 69 S HN 0.179 nan 8.310 nan 0.000 0.475 70 L N -0.113 121.015 121.223 -0.158 0.000 2.470 70 L HA 0.395 4.735 4.340 0.000 0.000 0.219 70 L C 1.885 178.508 176.870 -0.413 0.000 1.071 70 L CA 0.451 55.177 54.840 -0.189 0.000 0.850 70 L CB -0.414 41.639 42.059 -0.010 0.000 1.040 70 L HN 0.559 nan 8.230 nan 0.000 0.475 71 G N -0.114 108.448 108.800 -0.397 0.000 2.143 71 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 71 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 71 G C 0.152 174.924 174.900 -0.213 0.000 0.981 71 G CA -0.056 44.777 45.100 -0.445 0.000 0.665 71 G HN 0.376 nan 8.290 nan 0.000 0.528 72 H N 0.244 119.352 119.070 0.063 0.000 2.517 72 H HA 0.607 5.163 4.556 0.000 0.000 0.346 72 H C 0.566 175.872 175.328 -0.037 0.000 1.222 72 H CA 0.066 56.111 56.048 -0.004 0.000 1.314 72 H CB 1.117 30.846 29.762 -0.055 0.000 1.609 72 H HN 0.175 nan 8.280 nan 0.000 0.571 73 S N 0.567 116.115 115.700 -0.253 0.000 2.564 73 S HA 0.277 4.747 4.470 0.000 0.000 0.278 73 S C 0.020 174.353 174.600 -0.445 0.000 1.333 73 S CA -0.657 57.197 58.200 -0.575 0.000 1.048 73 S CB 0.575 63.005 63.200 -1.282 0.000 0.900 73 S HN 0.270 nan 8.310 nan 0.000 0.505 74 V N 4.312 124.095 119.914 -0.218 0.000 2.577 74 V HA 0.461 4.581 4.120 0.000 0.000 0.303 74 V C -0.562 175.534 176.094 0.003 0.000 1.042 74 V CA -0.601 61.685 62.300 -0.023 0.000 0.872 74 V CB 1.289 33.155 31.823 0.073 0.000 0.998 74 V HN 0.707 nan 8.190 nan 0.000 0.423 75 L N 5.573 126.839 121.223 0.071 0.000 2.346 75 L HA 0.696 5.036 4.340 0.000 0.000 0.274 75 L C -0.839 176.134 176.870 0.172 0.000 1.007 75 L CA -0.602 54.270 54.840 0.053 0.000 0.818 75 L CB 2.324 44.282 42.059 -0.170 0.000 1.284 75 L HN 0.459 nan 8.230 nan 0.000 0.424 76 I N 2.091 122.793 120.570 0.219 0.000 2.466 76 I HA 0.422 4.592 4.170 0.000 0.000 0.289 76 I C -0.402 175.852 176.117 0.229 0.000 1.026 76 I CA -0.598 60.819 61.300 0.195 0.000 1.078 76 I CB 1.990 40.071 38.000 0.134 0.000 1.249 76 I HN 0.686 nan 8.210 nan 0.000 0.429 77 C N 2.389 121.763 119.300 0.123 0.000 2.614 77 C HA 0.792 5.252 4.460 0.000 0.000 0.320 77 C C 0.134 175.097 174.990 -0.044 0.000 1.200 77 C CA -0.665 58.328 59.018 -0.043 0.000 1.700 77 C CB 1.410 28.942 27.740 -0.346 0.000 2.275 77 C HN 0.831 nan 8.230 nan 0.000 0.492 78 D N 1.150 121.512 120.400 -0.064 0.000 2.399 78 D HA 0.199 4.839 4.640 0.000 0.000 0.288 78 D C 1.045 177.295 176.300 -0.082 0.000 1.197 78 D CA -0.505 53.464 54.000 -0.052 0.000 1.081 78 D CB 0.215 40.993 40.800 -0.037 0.000 1.139 78 D HN 0.551 nan 8.370 nan 0.000 0.554 79 R N -0.672 119.789 120.500 -0.066 0.000 2.307 79 R HA 0.048 4.388 4.340 0.000 0.000 0.199 79 R C 0.004 176.252 176.300 -0.087 0.000 1.000 79 R CA 0.587 56.647 56.100 -0.068 0.000 1.023 79 R CB 0.035 30.308 30.300 -0.046 0.000 0.908 79 R HN 0.477 nan 8.270 nan 0.000 0.473 80 D N -0.925 119.415 120.400 -0.101 0.000 3.099 80 D HA 0.027 4.667 4.640 0.000 0.000 0.291 80 D C 0.818 177.028 176.300 -0.151 0.000 1.209 80 D CA 0.569 54.508 54.000 -0.102 0.000 1.032 80 D CB 0.382 41.144 40.800 -0.063 0.000 1.324 80 D HN -0.004 nan 8.370 nan 0.000 0.440 81 V N -1.566 118.257 119.914 -0.152 0.000 3.155 81 V HA 0.559 4.679 4.120 0.000 0.000 0.313 81 V C -1.086 174.864 176.094 -0.239 0.000 1.162 81 V CA -1.018 61.178 62.300 -0.172 0.000 1.048 81 V CB 1.205 33.007 31.823 -0.035 0.000 1.092 81 V HN -0.052 nan 8.190 nan 0.000 0.447 82 Y N 1.661 121.989 120.300 0.047 0.000 2.393 82 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 82 Y C 1.242 177.176 175.900 0.057 0.000 1.029 82 Y CA 0.004 58.139 58.100 0.059 0.000 1.239 82 Y CB 1.022 39.540 38.460 0.096 0.000 1.170 82 Y HN 0.673 nan 8.280 nan 0.000 0.515 83 I N -0.274 120.405 120.570 0.181 0.000 4.057 83 I HA 0.634 4.804 4.170 0.000 0.000 0.334 83 I C 0.472 176.667 176.117 0.130 0.000 1.308 83 I CA -0.047 61.326 61.300 0.122 0.000 1.125 83 I CB 0.437 38.483 38.000 0.076 0.000 1.034 83 I HN 0.420 nan 8.210 nan 0.000 0.401 84 A N 0.854 123.770 122.820 0.160 0.000 2.547 84 A HA 0.806 5.126 4.320 0.000 0.000 0.297 84 A C -1.149 176.505 177.584 0.117 0.000 1.056 84 A CA -0.456 51.660 52.037 0.131 0.000 0.688 84 A CB 1.976 21.056 19.000 0.133 0.000 1.282 84 A HN -0.003 nan 8.150 nan 0.000 0.400 85 V N 1.065 121.025 119.914 0.077 0.000 2.733 85 V HA 0.768 4.888 4.120 0.000 0.000 0.306 85 V C -0.272 175.810 176.094 -0.020 0.000 1.084 85 V CA -0.497 61.820 62.300 0.027 0.000 0.905 85 V CB 1.976 33.838 31.823 0.066 0.000 1.010 85 V HN 0.989 nan 8.190 nan 0.000 0.424 86 S N 1.655 117.300 115.700 -0.091 0.000 2.564 86 S HA 0.876 5.346 4.470 0.000 0.000 0.274 86 S C 0.712 175.050 174.600 -0.437 0.000 1.124 86 S CA 0.191 58.261 58.200 -0.217 0.000 0.869 86 S CB 1.869 65.011 63.200 -0.098 0.000 1.105 86 S HN 1.760 nan 8.310 nan 0.000 0.472 87 G N 2.130 110.397 108.800 -0.887 0.000 5.155 87 G HA2 -0.302 3.659 3.960 0.000 0.000 0.239 87 G HA3 -0.302 3.659 3.960 0.000 0.000 0.239 87 G C 0.548 175.209 174.900 -0.397 0.000 1.409 87 G CA 0.400 44.934 45.100 -0.943 0.000 0.927 87 G HN 0.857 nan 8.290 nan 0.000 0.710 88 S N 0.125 115.676 115.700 -0.248 0.000 2.633 88 S HA 0.533 5.003 4.470 0.000 0.000 0.257 88 S C 0.683 175.297 174.600 0.023 0.000 1.265 88 S CA 0.620 58.802 58.200 -0.029 0.000 0.980 88 S CB 1.312 64.599 63.200 0.144 0.000 1.017 88 S HN 1.435 nan 8.310 nan 0.000 0.577 89 S N -0.055 115.721 115.700 0.126 0.000 2.489 89 S HA 0.224 4.694 4.470 0.000 0.000 0.277 89 S C 0.932 175.602 174.600 0.117 0.000 1.230 89 S CA -0.643 57.602 58.200 0.075 0.000 1.053 89 S CB 0.382 63.606 63.200 0.039 0.000 0.955 89 S HN 0.578 nan 8.310 nan 0.000 0.488 90 K N 3.476 123.918 120.400 0.070 0.000 2.074 90 K HA -0.194 4.126 4.320 0.000 0.000 0.209 90 K C 1.960 178.592 176.600 0.054 0.000 1.048 90 K CA 2.004 58.339 56.287 0.080 0.000 0.926 90 K CB -0.234 32.296 32.500 0.050 0.000 0.713 90 K HN 0.829 nan 8.250 nan 0.000 0.444 91 K N 0.730 121.137 120.400 0.012 0.000 2.281 91 K HA -0.147 4.173 4.320 0.000 0.000 0.203 91 K C 1.205 177.757 176.600 -0.081 0.000 1.046 91 K CA 1.853 58.128 56.287 -0.021 0.000 0.938 91 K CB 0.039 32.522 32.500 -0.027 0.000 0.737 91 K HN 0.015 nan 8.250 nan 0.000 0.458 92 D N -0.640 119.669 120.400 -0.152 0.000 2.249 92 D HA -0.022 4.618 4.640 0.000 0.000 0.205 92 D C 0.976 176.891 176.300 -0.642 0.000 0.962 92 D CA 1.015 54.741 54.000 -0.456 0.000 0.860 92 D CB 0.170 40.569 40.800 -0.667 0.000 0.955 92 D HN 0.365 nan 8.370 nan 0.000 0.505 93 Y N -0.501 119.788 120.300 -0.017 0.000 2.652 93 Y HA 0.222 4.772 4.550 0.000 0.000 0.274 93 Y C 0.503 176.453 175.900 0.083 0.000 1.148 93 Y CA -0.749 57.332 58.100 -0.032 0.000 1.219 93 Y CB 0.082 38.423 38.460 -0.198 0.000 1.337 93 Y HN -0.194 nan 8.280 nan 0.000 0.490 94 L N 2.710 124.055 121.223 0.204 0.000 2.578 94 L HA -0.037 4.303 4.340 0.000 0.000 0.279 94 L C 0.522 177.479 176.870 0.145 0.000 1.227 94 L CA 0.858 55.803 54.840 0.174 0.000 0.900 94 L CB -0.578 41.548 42.059 0.112 0.000 1.144 94 L HN 0.505 nan 8.230 nan 0.000 0.496 95 N N 0.953 119.743 118.700 0.149 0.000 2.753 95 N HA -0.230 4.510 4.740 0.000 0.000 0.251 95 N C -0.800 174.766 175.510 0.093 0.000 1.097 95 N CA 0.997 54.105 53.050 0.096 0.000 0.786 95 N CB -0.638 37.885 38.487 0.059 0.000 1.137 95 N HN 0.602 nan 8.380 nan 0.000 0.566 96 K N 0.598 121.095 120.400 0.162 0.000 2.110 96 K HA 0.398 4.718 4.320 0.000 0.000 0.263 96 K C -0.066 176.605 176.600 0.119 0.000 0.975 96 K CA -0.532 55.840 56.287 0.141 0.000 0.895 96 K CB 1.335 33.929 32.500 0.157 0.000 1.060 96 K HN -0.083 nan 8.250 nan 0.000 0.448 97 S N 2.750 118.479 115.700 0.049 0.000 2.516 97 S HA 0.061 4.531 4.470 0.000 0.000 0.282 97 S C 0.800 175.386 174.600 -0.023 0.000 1.286 97 S CA -0.590 57.601 58.200 -0.016 0.000 1.066 97 S CB -0.318 62.875 63.200 -0.012 0.000 0.884 97 S HN 0.483 nan 8.310 nan 0.000 0.491 98 I N 1.495 121.960 120.570 -0.175 0.000 2.993 98 I HA 0.197 4.367 4.170 0.000 0.000 0.286 98 I C 0.807 176.896 176.117 -0.047 0.000 1.215 98 I CA -0.693 60.489 61.300 -0.197 0.000 1.393 98 I CB 0.260 38.042 38.000 -0.363 0.000 1.371 98 I HN 0.571 nan 8.210 nan 0.000 0.602 99 S N 2.873 118.575 115.700 0.003 0.000 2.634 99 S HA 0.167 4.637 4.470 0.000 0.000 0.261 99 S C 0.709 175.294 174.600 -0.025 0.000 1.271 99 S CA -0.316 57.881 58.200 -0.006 0.000 0.985 99 S CB 1.297 64.491 63.200 -0.011 0.000 0.968 99 S HN 0.796 nan 8.310 nan 0.000 0.568 100 E N -0.113 120.074 120.200 -0.021 0.000 2.106 100 E HA -0.129 4.221 4.350 0.000 0.000 0.192 100 E C 1.957 178.548 176.600 -0.016 0.000 0.984 100 E CA 0.838 57.226 56.400 -0.019 0.000 0.806 100 E CB -0.212 29.480 29.700 -0.014 0.000 0.750 100 E HN 0.636 nan 8.360 nan 0.000 0.458 101 M N 1.081 120.670 119.600 -0.018 0.000 2.106 101 M HA -0.207 4.273 4.480 0.000 0.000 0.259 101 M C 1.998 178.294 176.300 -0.006 0.000 1.068 101 M CA 1.433 56.726 55.300 -0.012 0.000 1.100 101 M CB -0.315 32.266 32.600 -0.031 0.000 1.351 101 M HN 0.173 nan 8.290 nan 0.000 0.404 102 L N 0.434 121.645 121.223 -0.019 0.000 2.017 102 L HA -0.197 4.143 4.340 0.000 0.000 0.208 102 L C 2.274 179.134 176.870 -0.017 0.000 1.073 102 L CA 1.877 56.709 54.840 -0.013 0.000 0.745 102 L CB -1.283 40.758 42.059 -0.029 0.000 0.894 102 L HN 0.406 nan 8.230 nan 0.000 0.432 103 E N -0.372 119.811 120.200 -0.028 0.000 2.058 103 E HA -0.240 4.110 4.350 0.000 0.000 0.194 103 E C 2.112 178.705 176.600 -0.011 0.000 0.997 103 E CA 1.344 57.728 56.400 -0.026 0.000 0.801 103 E CB -0.083 29.599 29.700 -0.029 0.000 0.746 103 E HN 0.553 nan 8.360 nan 0.000 0.450 104 R N 0.435 120.933 120.500 -0.004 0.000 2.075 104 R HA -0.035 4.305 4.340 0.000 0.000 0.232 104 R C 2.281 178.588 176.300 0.012 0.000 1.126 104 R CA 1.485 57.587 56.100 0.004 0.000 0.963 104 R CB -0.995 29.308 30.300 0.006 0.000 0.858 104 R HN 0.043 nan 8.270 nan 0.000 0.435 105 T N 2.037 116.603 114.554 0.020 0.000 2.720 105 T HA -0.117 4.233 4.350 0.000 0.000 0.268 105 T C 2.001 176.717 174.700 0.026 0.000 1.037 105 T CA 1.773 63.893 62.100 0.034 0.000 1.144 105 T CB -0.157 68.744 68.868 0.055 0.000 0.864 105 T HN 0.193 nan 8.240 nan 0.000 0.444 106 M N 0.804 120.413 119.600 0.015 0.000 2.086 106 M HA -0.112 4.368 4.480 0.000 0.000 0.261 106 M C 2.130 178.434 176.300 0.005 0.000 1.067 106 M CA 1.472 56.776 55.300 0.008 0.000 1.116 106 M CB -0.419 32.177 32.600 -0.006 0.000 1.348 106 M HN 0.086 nan 8.290 nan 0.000 0.407 107 D N 0.132 120.534 120.400 0.002 0.000 2.123 107 D HA -0.193 4.447 4.640 0.000 0.000 0.196 107 D C 1.856 178.160 176.300 0.007 0.000 0.992 107 D CA 1.287 55.288 54.000 0.002 0.000 0.833 107 D CB -0.356 40.444 40.800 -0.000 0.000 0.954 107 D HN 0.395 nan 8.370 nan 0.000 0.455 108 Q N -0.264 119.542 119.800 0.011 0.000 2.439 108 Q HA -0.062 4.278 4.340 0.000 0.000 0.211 108 Q C 0.621 176.631 176.000 0.017 0.000 0.978 108 Q CA 0.599 56.410 55.803 0.014 0.000 0.897 108 Q CB 0.121 28.870 28.738 0.018 0.000 0.956 108 Q HN 0.144 nan 8.270 nan 0.000 0.483 109 R N -1.928 118.582 120.500 0.017 0.000 4.021 109 R HA -0.197 4.143 4.340 0.000 0.000 0.448 109 R C -0.083 176.233 176.300 0.026 0.000 0.916 109 R CA 1.099 57.210 56.100 0.017 0.000 1.618 109 R CB -1.683 28.624 30.300 0.012 0.000 2.271 109 R HN 0.086 nan 8.270 nan 0.000 0.507 110 S N 0.350 116.068 115.700 0.031 0.000 2.541 110 S HA 0.434 4.904 4.470 0.000 0.000 0.283 110 S C 0.118 174.753 174.600 0.059 0.000 1.196 110 S CA -0.131 58.094 58.200 0.042 0.000 1.062 110 S CB 1.248 64.470 63.200 0.037 0.000 1.009 110 S HN 0.326 nan 8.310 nan 0.000 0.502 111 S N 2.895 118.648 115.700 0.089 0.000 2.576 111 S HA 0.506 4.976 4.470 0.000 0.000 0.276 111 S C 0.068 174.725 174.600 0.095 0.000 1.339 111 S CA -0.431 57.848 58.200 0.131 0.000 1.039 111 S CB 0.667 64.009 63.200 0.236 0.000 0.902 111 S HN 1.075 nan 8.310 nan 0.000 0.516 112 V N 0.848 120.770 119.914 0.013 0.000 3.001 112 V HA 0.898 5.018 4.120 0.000 0.000 0.314 112 V C -1.061 174.833 176.094 -0.333 0.000 1.099 112 V CA -1.169 61.062 62.300 -0.116 0.000 0.989 112 V CB 1.579 33.377 31.823 -0.042 0.000 1.040 112 V HN 0.999 nan 8.190 nan 0.000 0.434 113 L N 2.597 123.559 121.223 -0.435 0.000 2.457 113 L HA 0.662 5.003 4.340 0.000 0.000 0.266 113 L C -0.665 175.951 176.870 -0.424 0.000 0.979 113 L CA 0.014 54.554 54.840 -0.499 0.000 0.857 113 L CB 1.698 43.388 42.059 -0.616 0.000 1.213 113 L HN 0.823 nan 8.230 nan 0.000 0.418 114 E N 2.887 122.718 120.200 -0.614 0.000 2.035 114 E HA 0.269 4.619 4.350 0.000 0.000 0.271 114 E C 0.448 176.823 176.600 -0.375 0.000 0.953 114 E CA 0.107 56.192 56.400 -0.524 0.000 0.777 114 E CB 1.459 30.709 29.700 -0.751 0.000 1.104 114 E HN 0.679 nan 8.360 nan 0.000 0.408 115 S N 0.982 116.553 115.700 -0.215 0.000 2.556 115 S HA 0.040 4.511 4.470 0.000 0.000 0.216 115 S C 0.563 175.116 174.600 -0.079 0.000 0.970 115 S CA -0.195 57.925 58.200 -0.134 0.000 0.912 115 S CB 0.277 63.417 63.200 -0.100 0.000 0.790 115 S HN 0.188 nan 8.310 nan 0.000 0.504 116 D N 1.416 121.769 120.400 -0.077 0.000 2.879 116 D HA 0.579 5.219 4.640 0.000 0.000 0.351 116 D C -0.201 176.092 176.300 -0.012 0.000 1.239 116 D CA -0.241 53.739 54.000 -0.033 0.000 0.771 116 D CB 0.646 41.429 40.800 -0.029 0.000 1.176 116 D HN 0.413 nan 8.370 nan 0.000 0.496 117 A N 0.611 123.439 122.820 0.014 0.000 2.264 117 A HA 0.595 4.915 4.320 0.000 0.000 0.304 117 A C 0.952 178.576 177.584 0.066 0.000 1.100 117 A CA -0.347 51.735 52.037 0.075 0.000 0.839 117 A CB 1.042 20.161 19.000 0.198 0.000 1.121 117 A HN 0.260 nan 8.150 nan 0.000 0.496 118 K N -0.486 119.952 120.400 0.064 0.000 2.474 118 K HA 0.223 4.543 4.320 0.000 0.000 0.204 118 K C 0.292 176.920 176.600 0.048 0.000 1.220 118 K CA 0.637 56.954 56.287 0.049 0.000 0.966 118 K CB 0.789 33.309 32.500 0.033 0.000 1.049 118 K HN 0.586 nan 8.250 nan 0.000 0.554 119 S N 0.137 115.867 115.700 0.051 0.000 2.638 119 S HA 0.663 5.133 4.470 0.000 0.000 0.274 119 S C -1.903 172.706 174.600 0.015 0.000 1.157 119 S CA -0.630 57.586 58.200 0.025 0.000 0.826 119 S CB 2.147 65.355 63.200 0.014 0.000 1.139 119 S HN -0.087 nan 8.310 nan 0.000 0.474 120 V N 2.027 121.910 119.914 -0.051 0.000 2.963 120 V HA 0.380 4.500 4.120 0.000 0.000 0.272 120 V C -1.962 174.037 176.094 -0.158 0.000 1.559 120 V CA -0.443 61.771 62.300 -0.143 0.000 0.959 120 V CB 2.097 33.717 31.823 -0.339 0.000 1.202 120 V HN 0.999 nan 8.190 nan 0.000 0.447 121 Q N 5.165 124.880 119.800 -0.142 0.000 2.303 121 Q HA 0.500 4.840 4.340 0.000 0.000 0.257 121 Q C 0.192 176.109 176.000 -0.139 0.000 0.941 121 Q CA -0.353 55.386 55.803 -0.107 0.000 0.931 121 Q CB 2.104 30.808 28.738 -0.057 0.000 1.215 121 Q HN 0.737 nan 8.270 nan 0.000 0.437 122 L N 1.379 122.527 121.223 -0.125 0.000 2.362 122 L HA 0.186 4.526 4.340 0.000 0.000 0.204 122 L C 0.396 177.363 176.870 0.160 0.000 1.060 122 L CA 0.333 55.130 54.840 -0.073 0.000 0.827 122 L CB 0.542 42.427 42.059 -0.291 0.000 1.027 122 L HN 0.296 nan 8.230 nan 0.000 0.474 123 V N 0.751 120.743 119.914 0.129 0.000 2.472 123 V HA 0.155 4.275 4.120 0.000 0.000 0.290 123 V C -0.103 176.027 176.094 0.060 0.000 1.037 123 V CA -0.815 61.585 62.300 0.167 0.000 0.908 123 V CB 1.509 33.414 31.823 0.136 0.000 0.985 123 V HN 0.222 nan 8.190 nan 0.000 0.454 124 N N 3.384 122.112 118.700 0.046 0.000 2.386 124 N HA 0.237 4.978 4.740 0.000 0.000 0.273 124 N C 1.048 176.559 175.510 0.002 0.000 1.331 124 N CA 1.724 54.780 53.050 0.011 0.000 0.891 124 N CB 0.335 38.823 38.487 0.001 0.000 1.139 124 N HN 1.042 nan 8.380 nan 0.000 0.487 125 G N 3.059 111.855 108.800 -0.006 0.000 2.213 125 G HA2 -0.217 3.744 3.960 0.000 0.000 0.236 125 G HA3 -0.217 3.744 3.960 0.000 0.000 0.236 125 G C -0.099 174.792 174.900 -0.015 0.000 0.991 125 G CA 0.111 45.205 45.100 -0.011 0.000 0.629 125 G HN 0.528 nan 8.290 nan 0.000 0.517 126 I N 2.532 123.092 120.570 -0.016 0.000 2.304 126 I HA 0.381 4.551 4.170 0.000 0.000 0.291 126 I C -0.372 175.727 176.117 -0.030 0.000 1.018 126 I CA -1.361 59.924 61.300 -0.025 0.000 1.260 126 I CB 0.832 38.811 38.000 -0.035 0.000 1.390 126 I HN -0.004 nan 8.210 nan 0.000 0.475 127 D N 6.368 126.752 120.400 -0.027 0.000 2.302 127 D HA 0.359 4.999 4.640 0.000 0.000 0.248 127 D C -0.035 176.249 176.300 -0.028 0.000 1.094 127 D CA 0.028 54.010 54.000 -0.029 0.000 0.897 127 D CB 1.810 42.599 40.800 -0.018 0.000 1.200 127 D HN 0.487 nan 8.370 nan 0.000 0.429 128 E N 0.926 121.104 120.200 -0.036 0.000 2.293 128 E HA 0.160 4.510 4.350 0.000 0.000 0.270 128 E C -0.969 175.629 176.600 -0.005 0.000 0.879 128 E CA -0.819 55.567 56.400 -0.023 0.000 0.756 128 E CB 1.964 31.636 29.700 -0.047 0.000 1.208 128 E HN 0.287 nan 8.360 nan 0.000 0.428 129 D N 2.383 122.796 120.400 0.020 0.000 2.488 129 D HA 0.113 4.753 4.640 0.000 0.000 0.238 129 D C -0.384 175.951 176.300 0.059 0.000 1.138 129 D CA 0.740 54.763 54.000 0.039 0.000 0.873 129 D CB 0.725 41.552 40.800 0.046 0.000 1.183 129 D HN 0.132 nan 8.370 nan 0.000 0.458 130 M N 2.006 121.649 119.600 0.070 0.000 2.325 130 M HA 0.087 4.567 4.480 0.000 0.000 0.285 130 M C 0.208 176.576 176.300 0.112 0.000 1.119 130 M CA -0.453 54.914 55.300 0.111 0.000 0.959 130 M CB 1.897 34.558 32.600 0.103 0.000 1.737 130 M HN 0.303 nan 8.290 nan 0.000 0.486 131 N N 0.894 119.663 118.700 0.115 0.000 2.132 131 N HA 0.100 4.840 4.740 0.000 0.000 0.187 131 N C -0.465 175.090 175.510 0.076 0.000 1.038 131 N CA 1.043 54.140 53.050 0.080 0.000 0.846 131 N CB 0.322 38.848 38.487 0.065 0.000 1.012 131 N HN 0.728 nan 8.380 nan 0.000 0.429 132 S N -1.786 113.973 115.700 0.097 0.000 2.588 132 S HA 0.456 4.926 4.470 0.000 0.000 0.269 132 S C -1.392 173.298 174.600 0.151 0.000 1.157 132 S CA -0.982 57.246 58.200 0.047 0.000 0.824 132 S CB 1.347 64.514 63.200 -0.056 0.000 1.126 132 S HN 0.395 nan 8.310 nan 0.000 0.464 133 Y N -1.810 118.485 120.300 -0.009 0.000 2.670 133 Y HA 0.874 5.424 4.550 0.000 0.000 0.334 133 Y C -0.757 175.127 175.900 -0.026 0.000 1.185 133 Y CA -0.719 57.393 58.100 0.021 0.000 1.053 133 Y CB 1.340 39.833 38.460 0.055 0.000 1.298 133 Y HN 0.940 nan 8.280 nan 0.000 0.459 134 T N 1.229 115.841 114.554 0.096 0.000 2.933 134 T HA 0.701 5.051 4.350 0.000 0.000 0.305 134 T C -2.140 172.656 174.700 0.159 0.000 1.092 134 T CA -0.518 61.579 62.100 -0.006 0.000 1.008 134 T CB 1.304 70.136 68.868 -0.059 0.000 1.102 134 T HN 0.786 nan 8.240 nan 0.000 0.469 135 V N 3.247 123.241 119.914 0.133 0.000 2.540 135 V HA 0.813 4.933 4.120 0.000 0.000 0.302 135 V C 0.673 176.840 176.094 0.122 0.000 1.035 135 V CA -0.780 61.613 62.300 0.155 0.000 0.873 135 V CB 1.829 33.758 31.823 0.177 0.000 0.992 135 V HN 1.102 nan 8.190 nan 0.000 0.428 136 G N 4.812 113.678 108.800 0.110 0.000 2.671 136 G HA2 0.639 4.600 3.960 0.000 0.000 0.318 136 G HA3 0.639 4.600 3.960 0.000 0.000 0.318 136 G C -3.002 171.933 174.900 0.058 0.000 1.250 136 G CA -1.560 43.593 45.100 0.089 0.000 1.028 136 G HN 0.490 nan 8.290 nan 0.000 0.501 137 P HA 0.147 nan 4.420 nan 0.000 0.268 137 P C 0.046 177.355 177.300 0.015 0.000 1.204 137 P CA -0.061 63.058 63.100 0.030 0.000 0.768 137 P CB 1.129 32.846 31.700 0.029 0.000 0.842 138 I N 3.365 123.938 120.570 0.004 0.000 2.282 138 I HA 0.123 4.294 4.170 0.000 0.000 0.290 138 I C -0.282 175.830 176.117 -0.009 0.000 1.090 138 I CA -0.503 60.791 61.300 -0.009 0.000 1.231 138 I CB 0.517 38.507 38.000 -0.017 0.000 1.434 138 I HN -0.031 nan 8.210 nan 0.000 0.487 139 V N 6.118 126.028 119.914 -0.007 0.000 2.311 139 V HA 0.523 4.643 4.120 0.000 0.000 0.275 139 V C 0.484 176.572 176.094 -0.010 0.000 1.022 139 V CA -0.505 61.791 62.300 -0.006 0.000 0.830 139 V CB 1.101 32.923 31.823 -0.000 0.000 1.012 139 V HN 0.755 nan 8.190 nan 0.000 0.452 140 A N 4.421 127.233 122.820 -0.013 0.000 2.273 140 A HA 0.684 5.004 4.320 0.000 0.000 0.315 140 A C 0.577 178.154 177.584 -0.011 0.000 1.256 140 A CA -0.504 51.524 52.037 -0.016 0.000 0.851 140 A CB 0.124 19.111 19.000 -0.021 0.000 1.172 140 A HN 0.869 nan 8.150 nan 0.000 0.508 141 N N 1.640 120.335 118.700 -0.009 0.000 2.780 141 N HA -0.194 4.546 4.740 0.000 0.000 0.247 141 N C 0.950 176.458 175.510 -0.004 0.000 1.076 141 N CA 1.809 54.855 53.050 -0.006 0.000 0.688 141 N CB -1.330 37.154 38.487 -0.006 0.000 0.957 141 N HN 2.077 nan 8.380 nan 0.000 0.551 142 G N -0.523 108.276 108.800 -0.003 0.000 2.205 142 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 142 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 142 G C -0.248 174.650 174.900 -0.002 0.000 0.977 142 G CA 0.935 46.035 45.100 -0.002 0.000 0.652 142 G HN 0.729 nan 8.290 nan 0.000 0.539 143 D N 0.646 121.043 120.400 -0.005 0.000 2.381 143 D HA 0.554 5.194 4.640 0.000 0.000 0.235 143 D C -2.482 173.813 176.300 -0.008 0.000 1.068 143 D CA -2.200 51.797 54.000 -0.006 0.000 0.832 143 D CB 1.580 42.376 40.800 -0.007 0.000 1.101 143 D HN 0.037 nan 8.370 nan 0.000 0.515 144 P HA 0.175 nan 4.420 nan 0.000 0.266 144 P C 0.279 177.571 177.300 -0.013 0.000 1.215 144 P CA 0.082 63.177 63.100 -0.008 0.000 0.763 144 P CB 0.323 32.019 31.700 -0.006 0.000 0.806 145 I N 0.805 121.366 120.570 -0.015 0.000 4.147 145 I HA 0.620 4.790 4.170 0.000 0.000 0.329 145 I C 0.512 176.616 176.117 -0.022 0.000 1.424 145 I CA -0.276 61.012 61.300 -0.019 0.000 1.127 145 I CB 0.556 38.545 38.000 -0.018 0.000 1.128 145 I HN 0.386 nan 8.210 nan 0.000 0.417 146 G N 1.020 109.807 108.800 -0.020 0.000 2.327 146 G HA2 0.653 4.614 3.960 0.000 0.000 0.291 146 G HA3 0.653 4.614 3.960 0.000 0.000 0.291 146 G C -2.086 172.809 174.900 -0.008 0.000 1.290 146 G CA -0.135 44.952 45.100 -0.021 0.000 0.857 146 G HN 0.613 nan 8.290 nan 0.000 0.520 147 A N -1.497 121.327 122.820 0.007 0.000 2.604 147 A HA 0.816 5.136 4.320 0.000 0.000 0.295 147 A C -1.342 176.278 177.584 0.060 0.000 1.067 147 A CA -0.346 51.710 52.037 0.032 0.000 0.683 147 A CB 1.683 20.706 19.000 0.039 0.000 1.281 147 A HN 1.778 nan 8.150 nan 0.000 0.407 148 V N 1.106 121.058 119.914 0.063 0.000 2.459 148 V HA 0.622 4.742 4.120 0.000 0.000 0.295 148 V C -0.498 175.670 176.094 0.122 0.000 1.029 148 V CA -0.506 61.842 62.300 0.081 0.000 0.874 148 V CB 1.461 33.303 31.823 0.033 0.000 0.985 148 V HN 0.726 nan 8.190 nan 0.000 0.438 149 V N 6.148 126.155 119.914 0.154 0.000 2.531 149 V HA 0.552 4.673 4.120 0.000 0.000 0.301 149 V C -0.394 175.833 176.094 0.221 0.000 1.034 149 V CA -0.406 62.008 62.300 0.192 0.000 0.865 149 V CB 1.865 33.795 31.823 0.178 0.000 0.995 149 V HN 0.687 nan 8.190 nan 0.000 0.424 150 I N 6.061 126.766 120.570 0.226 0.000 2.406 150 I HA 0.682 4.852 4.170 0.000 0.000 0.290 150 I C -0.665 175.594 176.117 0.237 0.000 0.999 150 I CA -0.448 60.955 61.300 0.171 0.000 1.124 150 I CB 1.547 39.619 38.000 0.120 0.000 1.289 150 I HN 0.721 nan 8.210 nan 0.000 0.441 151 F N 2.966 122.919 119.950 0.006 0.000 2.643 151 F HA 0.813 5.340 4.527 0.000 0.000 0.314 151 F C -0.765 175.027 175.800 -0.014 0.000 1.096 151 F CA -0.976 57.023 58.000 -0.000 0.000 0.953 151 F CB 1.941 40.943 39.000 0.003 0.000 1.345 151 F HN 0.277 nan 8.300 nan 0.000 0.468 152 S N 0.388 116.173 115.700 0.141 0.000 2.614 152 S HA 0.355 4.825 4.470 0.000 0.000 0.275 152 S C -0.353 174.344 174.600 0.162 0.000 1.161 152 S CA -0.850 57.393 58.200 0.071 0.000 0.969 152 S CB 1.422 64.610 63.200 -0.020 0.000 1.059 152 S HN 0.752 nan 8.310 nan 0.000 0.482 153 K N 2.179 122.674 120.400 0.158 0.000 2.458 153 K HA 0.110 4.430 4.320 0.000 0.000 0.194 153 K C -0.278 176.382 176.600 0.099 0.000 1.024 153 K CA 0.579 56.953 56.287 0.145 0.000 1.108 153 K CB 0.022 32.611 32.500 0.148 0.000 0.846 153 K HN 0.750 nan 8.250 nan 0.000 0.518 154 D N -1.890 118.564 120.400 0.089 0.000 2.601 154 D HA -0.001 4.640 4.640 0.000 0.000 0.350 154 D C -0.145 176.196 176.300 0.068 0.000 1.386 154 D CA -0.297 53.745 54.000 0.070 0.000 0.929 154 D CB 0.074 40.911 40.800 0.063 0.000 1.456 154 D HN -0.133 nan 8.370 nan 0.000 0.430 155 Q N 0.016 119.862 119.800 0.077 0.000 2.458 155 Q HA 0.629 4.969 4.340 0.000 0.000 0.282 155 Q C -0.916 175.099 176.000 0.024 0.000 1.106 155 Q CA -0.916 54.933 55.803 0.077 0.000 0.814 155 Q CB 2.352 31.193 28.738 0.172 0.000 1.425 155 Q HN 0.033 nan 8.270 nan 0.000 0.437 156 T N 1.554 116.118 114.554 0.017 0.000 2.875 156 T HA 0.439 4.789 4.350 0.000 0.000 0.284 156 T C -0.010 174.658 174.700 -0.052 0.000 0.995 156 T CA -0.648 61.440 62.100 -0.020 0.000 1.060 156 T CB 0.516 69.380 68.868 -0.007 0.000 0.967 156 T HN 0.288 nan 8.240 nan 0.000 0.476 157 M N 2.405 121.948 119.600 -0.096 0.000 2.274 157 M HA 0.562 5.043 4.480 0.000 0.000 0.344 157 M C 0.752 177.024 176.300 -0.046 0.000 1.161 157 M CA -0.359 54.878 55.300 -0.105 0.000 1.126 157 M CB 1.048 33.563 32.600 -0.140 0.000 1.522 157 M HN 0.876 nan 8.290 nan 0.000 0.461 158 G N 0.766 109.566 108.800 0.001 0.000 3.086 158 G HA2 0.394 4.354 3.960 0.000 0.000 0.282 158 G HA3 0.394 4.354 3.960 0.000 0.000 0.282 158 G C 0.313 175.258 174.900 0.075 0.000 1.343 158 G CA -0.267 44.848 45.100 0.026 0.000 0.895 158 G HN 0.574 nan 8.290 nan 0.000 0.557 159 E N -0.518 119.729 120.200 0.078 0.000 2.097 159 E HA -0.154 4.196 4.350 0.000 0.000 0.196 159 E C 2.818 179.465 176.600 0.078 0.000 1.000 159 E CA 1.122 57.576 56.400 0.091 0.000 0.804 159 E CB -0.562 29.165 29.700 0.046 0.000 0.740 159 E HN 0.219 nan 8.360 nan 0.000 0.454 160 V N 1.204 121.156 119.914 0.063 0.000 2.231 160 V HA -0.311 3.809 4.120 0.000 0.000 0.250 160 V C 2.150 178.295 176.094 0.085 0.000 1.058 160 V CA 2.516 64.852 62.300 0.061 0.000 1.022 160 V CB -0.565 31.295 31.823 0.062 0.000 0.640 160 V HN 0.224 nan 8.190 nan 0.000 0.445 161 E N -1.208 119.056 120.200 0.107 0.000 2.158 161 E HA -0.139 4.211 4.350 0.000 0.000 0.191 161 E C 2.153 178.844 176.600 0.152 0.000 0.982 161 E CA 0.928 57.401 56.400 0.122 0.000 0.823 161 E CB -0.393 29.358 29.700 0.085 0.000 0.766 161 E HN 0.712 nan 8.360 nan 0.000 0.468 162 H N 1.390 120.471 119.070 0.017 0.000 2.321 162 H HA -0.032 4.524 4.556 0.000 0.000 0.300 162 H C 1.480 176.821 175.328 0.021 0.000 1.087 162 H CA 1.448 57.503 56.048 0.011 0.000 1.319 162 H CB 0.199 29.958 29.762 -0.006 0.000 1.379 162 H HN -0.130 nan 8.280 nan 0.000 0.501 163 K N 0.541 120.939 120.400 -0.003 0.000 2.097 163 K HA -0.012 4.308 4.320 0.000 0.000 0.206 163 K C 2.357 178.965 176.600 0.012 0.000 1.049 163 K CA 1.061 57.310 56.287 -0.063 0.000 0.933 163 K CB -0.876 31.601 32.500 -0.040 0.000 0.717 163 K HN 0.386 nan 8.250 nan 0.000 0.442 164 A N 1.351 124.210 122.820 0.064 0.000 1.908 164 A HA -0.153 4.167 4.320 0.000 0.000 0.218 164 A C 2.400 180.047 177.584 0.106 0.000 1.181 164 A CA 2.224 54.318 52.037 0.095 0.000 0.627 164 A CB -0.845 18.224 19.000 0.115 0.000 0.818 164 A HN 0.166 nan 8.150 nan 0.000 0.445 165 V N -2.323 117.658 119.914 0.111 0.000 2.548 165 V HA -0.170 3.951 4.120 0.000 0.000 0.249 165 V C 1.871 178.001 176.094 0.059 0.000 1.055 165 V CA 2.012 64.370 62.300 0.097 0.000 1.065 165 V CB -0.966 30.938 31.823 0.134 0.000 0.681 165 V HN 0.587 nan 8.190 nan 0.000 0.462 166 E N 0.980 121.208 120.200 0.047 0.000 2.072 166 E HA -0.133 4.217 4.350 0.000 0.000 0.191 166 E C 2.349 178.957 176.600 0.014 0.000 0.985 166 E CA 1.843 58.249 56.400 0.009 0.000 0.801 166 E CB -0.430 29.235 29.700 -0.058 0.000 0.750 166 E HN 0.669 nan 8.360 nan 0.000 0.452 167 T N 1.250 115.821 114.554 0.029 0.000 2.746 167 T HA -0.147 4.203 4.350 0.000 0.000 0.267 167 T C 2.033 176.770 174.700 0.062 0.000 1.039 167 T CA 1.294 63.428 62.100 0.058 0.000 1.142 167 T CB -0.210 68.704 68.868 0.077 0.000 0.866 167 T HN 0.239 nan 8.240 nan 0.000 0.444 168 A N 1.587 124.401 122.820 -0.009 0.000 1.855 168 A HA 0.183 4.503 4.320 0.000 0.000 0.215 168 A C 2.690 180.142 177.584 -0.220 0.000 1.191 168 A CA 1.834 53.678 52.037 -0.323 0.000 0.613 168 A CB -1.257 17.499 19.000 -0.407 0.000 0.829 168 A HN 0.495 nan 8.150 nan 0.000 0.442 169 A N -0.520 122.243 122.820 -0.095 0.000 1.908 169 A HA 0.047 4.367 4.320 0.000 0.000 0.218 169 A C 2.400 179.966 177.584 -0.029 0.000 1.181 169 A CA 2.158 54.164 52.037 -0.052 0.000 0.627 169 A CB -1.400 17.595 19.000 -0.009 0.000 0.818 169 A HN 0.753 nan 8.150 nan 0.000 0.445 170 G N -1.480 107.323 108.800 0.006 0.000 2.404 170 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 170 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 170 G C 1.444 176.378 174.900 0.056 0.000 1.174 170 G CA 1.074 46.191 45.100 0.029 0.000 0.780 170 G HN 0.465 nan 8.290 nan 0.000 0.537 171 F N 1.439 121.351 119.950 -0.064 0.000 2.069 171 F HA -0.001 4.526 4.527 0.000 0.000 0.298 171 F C 2.484 178.239 175.800 -0.075 0.000 1.113 171 F CA 1.267 59.233 58.000 -0.056 0.000 1.214 171 F CB -0.444 38.547 39.000 -0.015 0.000 0.978 171 F HN 0.035 nan 8.300 nan 0.000 0.474 172 L N -0.125 120.976 121.223 -0.203 0.000 2.046 172 L HA -0.220 4.120 4.340 0.000 0.000 0.208 172 L C 2.809 179.580 176.870 -0.165 0.000 1.077 172 L CA 1.160 55.857 54.840 -0.239 0.000 0.747 172 L CB -1.340 40.643 42.059 -0.128 0.000 0.896 172 L HN 0.281 nan 8.230 nan 0.000 0.432 173 A N 0.344 123.099 122.820 -0.108 0.000 1.873 173 A HA -0.277 4.043 4.320 0.000 0.000 0.218 173 A C 2.371 179.904 177.584 -0.086 0.000 1.193 173 A CA 1.998 53.993 52.037 -0.070 0.000 0.629 173 A CB -0.650 18.326 19.000 -0.040 0.000 0.826 173 A HN 0.320 nan 8.150 nan 0.000 0.447 174 R N -0.921 119.513 120.500 -0.110 0.000 2.117 174 R HA -0.181 4.159 4.340 0.000 0.000 0.243 174 R C 2.406 178.633 176.300 -0.121 0.000 1.143 174 R CA 1.576 57.614 56.100 -0.102 0.000 0.968 174 R CB -0.300 29.943 30.300 -0.095 0.000 0.863 174 R HN 0.577 nan 8.270 nan 0.000 0.444 175 Q N -0.249 119.431 119.800 -0.199 0.000 2.135 175 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 175 Q C 1.007 176.986 176.000 -0.035 0.000 0.981 175 Q CA 1.073 56.816 55.803 -0.099 0.000 0.856 175 Q CB 0.007 28.734 28.738 -0.018 0.000 0.902 175 Q HN 0.316 nan 8.270 nan 0.000 0.425 176 M N 1.323 120.897 119.600 -0.044 0.000 3.310 176 M HA 0.285 4.765 4.480 0.000 0.000 0.233 176 M C -0.428 175.856 176.300 -0.027 0.000 1.267 176 M CA 0.242 55.525 55.300 -0.030 0.000 1.301 176 M CB -0.429 32.155 32.600 -0.027 0.000 1.186 176 M HN 0.033 nan 8.290 nan 0.000 0.515 177 E N 0.000 120.185 120.200 -0.025 0.000 2.725 177 E HA 0.000 4.350 4.350 0.000 0.000 0.291 177 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 177 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440