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 2zhx_1_I DATA FIRST_RESID 3 DATA SEQUENCE ARPLSELVER GWAAALEPVA DQVAHMGQFL RAEIAAGRRY LPAGSNVLRA DATA SEQUENCE FTFPFDNVRV LIVGQDPYPT PGHAVGLSFS VAPDVRPWPR SLANIFDEYT DATA SEQUENCE ADLGYPLPSN GDLTPWAQRG VLLLNRVLTV RPSNPASHRG KGWEAVTECA DATA SEQUENCE IRALAARAAP LVAILWGRDA STLKPMLAAG NCVAIESPHP SPLSASRGFF DATA SEQUENCE GSRPFSRANE LLVGMGAEPI DWRLP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.604 177.584 0.033 0.000 1.274 3 A CA 0.000 52.057 52.037 0.034 0.000 0.836 3 A CB 0.000 19.017 19.000 0.028 0.000 0.831 4 R N -0.750 119.766 120.500 0.028 0.000 2.756 4 R HA 0.499 4.839 4.340 -0.000 0.000 0.170 4 R C -2.070 174.244 176.300 0.024 0.000 0.800 4 R CA 1.253 57.368 56.100 0.025 0.000 1.052 4 R CB -1.531 28.780 30.300 0.018 0.000 1.437 4 R HN 0.754 nan 8.270 nan 0.000 0.607 5 P HA 0.273 nan 4.420 nan 0.000 0.282 5 P C 0.617 177.927 177.300 0.018 0.000 1.274 5 P CA -0.307 62.803 63.100 0.016 0.000 0.770 5 P CB 1.252 32.959 31.700 0.012 0.000 0.867 6 L N 2.549 123.780 121.223 0.014 0.000 2.103 6 L HA -0.304 4.035 4.340 -0.000 0.000 0.215 6 L C 2.317 179.197 176.870 0.018 0.000 1.080 6 L CA 2.455 57.303 54.840 0.013 0.000 0.764 6 L CB -0.544 41.514 42.059 -0.002 0.000 0.890 6 L HN 0.464 nan 8.230 nan 0.000 0.435 7 S N -1.701 114.009 115.700 0.016 0.000 2.442 7 S HA -0.247 4.223 4.470 -0.000 0.000 0.236 7 S C 1.693 176.309 174.600 0.027 0.000 1.007 7 S CA 1.327 59.539 58.200 0.020 0.000 0.965 7 S CB -0.228 62.980 63.200 0.013 0.000 0.773 7 S HN 0.538 nan 8.310 nan 0.000 0.504 8 E N 0.673 120.887 120.200 0.025 0.000 2.318 8 E HA 0.146 4.495 4.350 -0.000 0.000 0.193 8 E C 1.577 178.195 176.600 0.029 0.000 0.998 8 E CA 0.295 56.709 56.400 0.025 0.000 0.859 8 E CB 0.035 29.748 29.700 0.022 0.000 0.812 8 E HN 0.557 nan 8.360 nan 0.000 0.492 9 L N 0.452 121.696 121.223 0.035 0.000 2.513 9 L HA 0.162 4.502 4.340 -0.000 0.000 0.222 9 L C 0.605 177.504 176.870 0.047 0.000 1.096 9 L CA -0.096 54.770 54.840 0.043 0.000 0.857 9 L CB 0.809 42.899 42.059 0.052 0.000 1.026 9 L HN -0.013 nan 8.230 nan 0.000 0.469 10 V N -4.509 115.437 119.914 0.054 0.000 3.206 10 V HA 0.275 4.395 4.120 -0.000 0.000 0.305 10 V C 0.660 176.832 176.094 0.129 0.000 1.257 10 V CA -0.719 61.631 62.300 0.083 0.000 1.057 10 V CB 1.764 33.631 31.823 0.072 0.000 1.075 10 V HN 0.173 nan 8.190 nan 0.000 0.443 11 E N 1.442 121.778 120.200 0.226 0.000 2.396 11 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 11 E C 0.806 177.525 176.600 0.198 0.000 1.023 11 E CA 1.232 57.781 56.400 0.248 0.000 0.857 11 E CB -0.157 29.803 29.700 0.433 0.000 0.775 11 E HN 1.111 nan 8.360 nan 0.000 0.525 12 R N -2.426 118.179 120.500 0.176 0.000 0.993 12 R HA -0.182 4.158 4.340 -0.000 0.000 0.431 12 R C 0.837 177.176 176.300 0.065 0.000 1.365 12 R CA 0.744 56.897 56.100 0.089 0.000 1.251 12 R CB -1.381 28.954 30.300 0.058 0.000 3.538 12 R HN 0.725 nan 8.270 nan 0.000 0.512 13 G N 1.927 110.699 108.800 -0.047 0.000 2.609 13 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.235 13 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.235 13 G C 0.805 175.415 174.900 -0.483 0.000 1.177 13 G CA 0.887 45.890 45.100 -0.162 0.000 0.707 13 G HN 0.705 nan 8.290 nan 0.000 0.513 14 W N 1.194 122.390 121.300 -0.173 0.000 2.409 14 W HA 0.353 5.013 4.660 -0.000 0.000 0.299 14 W C 3.050 179.395 176.519 -0.290 0.000 1.203 14 W CA 1.864 59.052 57.345 -0.262 0.000 1.298 14 W CB -0.316 29.130 29.460 -0.023 0.000 1.127 14 W HN 0.521 nan 8.180 nan 0.000 0.528 15 A N 0.669 123.522 122.820 0.054 0.000 1.873 15 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 15 A C 2.031 179.564 177.584 -0.085 0.000 1.193 15 A CA 2.799 54.829 52.037 -0.011 0.000 0.629 15 A CB -1.450 17.554 19.000 0.006 0.000 0.826 15 A HN 0.232 nan 8.150 nan 0.000 0.447 16 A N -0.386 122.352 122.820 -0.138 0.000 1.908 16 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 16 A C 2.524 179.961 177.584 -0.245 0.000 1.181 16 A CA 2.356 54.291 52.037 -0.171 0.000 0.627 16 A CB -1.081 17.814 19.000 -0.174 0.000 0.818 16 A HN 1.192 nan 8.150 nan 0.000 0.445 17 A N -0.750 121.804 122.820 -0.443 0.000 1.933 17 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 17 A C 1.978 179.438 177.584 -0.206 0.000 1.175 17 A CA 1.497 53.228 52.037 -0.509 0.000 0.628 17 A CB -0.421 17.902 19.000 -1.130 0.000 0.814 17 A HN 0.470 nan 8.150 nan 0.000 0.444 18 L N -1.276 119.862 121.223 -0.141 0.000 2.585 18 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 18 L C 2.687 179.516 176.870 -0.067 0.000 1.113 18 L CA 0.624 55.410 54.840 -0.090 0.000 0.876 18 L CB -0.519 41.461 42.059 -0.132 0.000 1.072 18 L HN 0.550 nan 8.230 nan 0.000 0.468 19 E N 1.614 121.771 120.200 -0.072 0.000 2.113 19 E HA -0.287 4.063 4.350 -0.000 0.000 0.210 19 E C -0.115 176.464 176.600 -0.036 0.000 1.040 19 E CA 2.354 58.724 56.400 -0.049 0.000 0.847 19 E CB -2.651 27.018 29.700 -0.052 0.000 0.755 19 E HN 0.390 nan 8.360 nan 0.000 0.459 20 P HA -0.091 nan 4.420 nan 0.000 0.220 20 P C 1.231 178.520 177.300 -0.019 0.000 1.144 20 P CA 1.938 65.024 63.100 -0.024 0.000 0.800 20 P CB -0.019 31.670 31.700 -0.019 0.000 0.772 21 V N -5.572 114.332 119.914 -0.018 0.000 3.214 21 V HA 0.500 4.619 4.120 -0.000 0.000 0.330 21 V C 1.809 177.899 176.094 -0.007 0.000 1.403 21 V CA 0.313 62.607 62.300 -0.010 0.000 1.143 21 V CB -0.836 30.991 31.823 0.007 0.000 1.098 21 V HN -0.057 nan 8.190 nan 0.000 0.463 22 A N 0.834 123.647 122.820 -0.012 0.000 1.948 22 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 22 A C 1.931 179.517 177.584 0.004 0.000 1.177 22 A CA 2.395 54.429 52.037 -0.005 0.000 0.636 22 A CB -0.570 18.424 19.000 -0.010 0.000 0.815 22 A HN 0.539 nan 8.150 nan 0.000 0.449 23 D N -0.927 119.471 120.400 -0.003 0.000 2.117 23 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 23 D C 2.162 178.464 176.300 0.004 0.000 0.982 23 D CA 1.035 55.035 54.000 0.000 0.000 0.828 23 D CB -0.236 40.556 40.800 -0.014 0.000 0.967 23 D HN 0.344 nan 8.370 nan 0.000 0.464 24 Q N 0.701 120.490 119.800 -0.020 0.000 2.030 24 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 24 Q C 2.409 178.407 176.000 -0.002 0.000 0.986 24 Q CA 0.724 56.502 55.803 -0.042 0.000 0.843 24 Q CB -0.847 27.860 28.738 -0.051 0.000 0.904 24 Q HN 0.262 nan 8.270 nan 0.000 0.420 25 V N 0.804 120.737 119.914 0.032 0.000 2.287 25 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 25 V C 2.160 178.282 176.094 0.047 0.000 1.053 25 V CA 2.408 64.754 62.300 0.076 0.000 1.027 25 V CB -0.906 30.993 31.823 0.126 0.000 0.646 25 V HN 0.368 nan 8.190 nan 0.000 0.447 26 A N -0.360 122.485 122.820 0.043 0.000 1.873 26 A HA -0.374 3.946 4.320 -0.000 0.000 0.218 26 A C 2.129 179.730 177.584 0.027 0.000 1.193 26 A CA 2.707 54.766 52.037 0.036 0.000 0.629 26 A CB -1.393 17.625 19.000 0.031 0.000 0.826 26 A HN 0.972 nan 8.150 nan 0.000 0.447 27 H N -1.134 117.896 119.070 -0.067 0.000 2.289 27 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 27 H C 2.045 177.303 175.328 -0.118 0.000 1.091 27 H CA 2.351 58.346 56.048 -0.088 0.000 1.274 27 H CB -0.169 29.526 29.762 -0.112 0.000 1.364 27 H HN 0.316 nan 8.280 nan 0.000 0.490 28 M N 0.426 119.965 119.600 -0.102 0.000 2.106 28 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 28 M C 2.667 178.864 176.300 -0.171 0.000 1.068 28 M CA 1.492 56.595 55.300 -0.329 0.000 1.100 28 M CB -1.688 30.365 32.600 -0.912 0.000 1.351 28 M HN 0.585 nan 8.290 nan 0.000 0.404 29 G N 0.960 109.709 108.800 -0.085 0.000 2.553 29 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 29 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 29 G C 1.309 176.158 174.900 -0.085 0.000 1.195 29 G CA 1.330 46.406 45.100 -0.040 0.000 0.779 29 G HN 0.713 nan 8.290 nan 0.000 0.577 30 Q N -0.589 119.144 119.800 -0.113 0.000 2.224 30 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 30 Q C 2.260 178.170 176.000 -0.150 0.000 0.970 30 Q CA 1.305 57.035 55.803 -0.123 0.000 0.865 30 Q CB -0.600 28.065 28.738 -0.122 0.000 0.922 30 Q HN 0.563 nan 8.270 nan 0.000 0.445 31 F N 1.637 121.372 119.950 -0.357 0.000 2.171 31 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 31 F C 1.614 177.304 175.800 -0.184 0.000 1.090 31 F CA 1.112 58.919 58.000 -0.322 0.000 1.293 31 F CB 0.095 38.844 39.000 -0.418 0.000 1.013 31 F HN -0.019 nan 8.300 nan 0.000 0.486 32 L N 0.060 121.001 121.223 -0.470 0.000 2.109 32 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 32 L C 2.629 179.416 176.870 -0.138 0.000 1.086 32 L CA 0.988 55.534 54.840 -0.490 0.000 0.760 32 L CB -0.599 41.114 42.059 -0.577 0.000 0.910 32 L HN 0.052 nan 8.230 nan 0.000 0.437 33 R N 0.101 120.551 120.500 -0.084 0.000 2.075 33 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 33 R C 2.452 178.719 176.300 -0.055 0.000 1.126 33 R CA 1.224 57.315 56.100 -0.015 0.000 0.963 33 R CB -0.448 29.845 30.300 -0.013 0.000 0.858 33 R HN 0.312 nan 8.270 nan 0.000 0.435 34 A N 1.424 124.177 122.820 -0.112 0.000 1.940 34 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 34 A C 1.905 179.419 177.584 -0.118 0.000 1.176 34 A CA 1.333 53.310 52.037 -0.101 0.000 0.631 34 A CB -0.242 18.703 19.000 -0.092 0.000 0.814 34 A HN 0.169 nan 8.150 nan 0.000 0.446 35 E N -0.059 120.010 120.200 -0.218 0.000 2.077 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 35 E C 1.984 178.562 176.600 -0.036 0.000 0.989 35 E CA 1.192 57.495 56.400 -0.162 0.000 0.800 35 E CB -0.369 29.173 29.700 -0.263 0.000 0.746 35 E HN 0.757 nan 8.360 nan 0.000 0.452 36 I N 0.969 121.539 120.570 -0.001 0.000 2.202 36 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 36 I C 2.512 178.619 176.117 -0.017 0.000 1.091 36 I CA 1.021 62.318 61.300 -0.006 0.000 1.368 36 I CB -0.393 37.606 38.000 -0.000 0.000 1.058 36 I HN -0.024 nan 8.210 nan 0.000 0.410 37 A N 0.864 123.673 122.820 -0.018 0.000 1.978 37 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 37 A C 2.452 180.027 177.584 -0.016 0.000 1.170 37 A CA 1.873 53.900 52.037 -0.017 0.000 0.636 37 A CB -0.783 18.206 19.000 -0.018 0.000 0.810 37 A HN 0.457 nan 8.150 nan 0.000 0.448 38 A N -2.185 120.623 122.820 -0.019 0.000 2.121 38 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 38 A C 2.071 179.652 177.584 -0.005 0.000 1.154 38 A CA 1.507 53.537 52.037 -0.012 0.000 0.679 38 A CB -0.800 18.192 19.000 -0.013 0.000 0.795 38 A HN 1.883 nan 8.150 nan 0.000 0.458 39 G N -0.828 107.966 108.800 -0.009 0.000 2.232 39 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 39 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 39 G C 0.362 175.259 174.900 -0.006 0.000 0.996 39 G CA 0.089 45.184 45.100 -0.008 0.000 0.626 39 G HN 0.987 nan 8.290 nan 0.000 0.509 40 R N 0.789 121.291 120.500 0.004 0.000 2.404 40 R HA 0.691 5.031 4.340 -0.000 0.000 0.291 40 R C 0.379 176.685 176.300 0.010 0.000 1.025 40 R CA -0.755 55.355 56.100 0.016 0.000 0.991 40 R CB 0.982 31.309 30.300 0.045 0.000 1.053 40 R HN 0.515 nan 8.270 nan 0.000 0.479 41 R N 1.802 122.297 120.500 -0.009 0.000 2.540 41 R HA 0.260 4.600 4.340 -0.000 0.000 0.287 41 R C -0.880 175.417 176.300 -0.006 0.000 0.980 41 R CA -0.948 55.109 56.100 -0.072 0.000 0.966 41 R CB 0.617 30.837 30.300 -0.134 0.000 1.106 41 R HN 0.738 nan 8.270 nan 0.000 0.480 42 Y N 0.546 120.849 120.300 0.005 0.000 2.308 42 Y HA 0.253 4.803 4.550 -0.000 0.000 0.329 42 Y C 0.860 176.748 175.900 -0.019 0.000 1.111 42 Y CA -1.283 56.818 58.100 0.002 0.000 1.179 42 Y CB 0.729 39.229 38.460 0.067 0.000 1.201 42 Y HN 0.514 nan 8.280 nan 0.000 0.483 43 L N 4.714 125.985 121.223 0.081 0.000 2.007 43 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 43 L C -0.758 176.150 176.870 0.064 0.000 1.073 43 L CA 1.098 55.952 54.840 0.024 0.000 0.744 43 L CB -1.790 40.273 42.059 0.006 0.000 0.898 43 L HN 0.599 nan 8.230 nan 0.000 0.435 44 P HA -0.137 nan 4.420 nan 0.000 0.219 44 P C -0.350 177.013 177.300 0.106 0.000 1.145 44 P CA 1.585 64.737 63.100 0.087 0.000 0.813 44 P CB -0.326 31.410 31.700 0.060 0.000 0.771 45 A N -2.735 120.175 122.820 0.150 0.000 2.420 45 A HA 0.130 4.450 4.320 -0.000 0.000 0.680 45 A C 1.429 179.111 177.584 0.163 0.000 0.159 45 A CA -0.034 52.045 52.037 0.070 0.000 0.078 45 A CB -2.013 17.000 19.000 0.021 0.000 3.939 45 A HN 0.360 nan 8.150 nan 0.000 0.543 46 G N 2.189 111.118 108.800 0.214 0.000 2.867 46 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 46 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 46 G C 1.793 176.797 174.900 0.173 0.000 1.151 46 G CA 1.894 47.171 45.100 0.294 0.000 0.750 46 G HN 2.036 nan 8.290 nan 0.000 0.652 47 S N 0.905 116.664 115.700 0.099 0.000 2.474 47 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 47 S C 1.879 176.507 174.600 0.046 0.000 0.997 47 S CA 1.150 59.388 58.200 0.063 0.000 0.949 47 S CB -0.125 63.098 63.200 0.038 0.000 0.766 47 S HN 0.511 nan 8.310 nan 0.000 0.517 48 N N 0.588 119.320 118.700 0.054 0.000 2.282 48 N HA 0.169 4.909 4.740 -0.000 0.000 0.185 48 N C 1.483 176.992 175.510 -0.003 0.000 1.099 48 N CA 0.149 53.213 53.050 0.023 0.000 0.878 48 N CB -0.192 38.311 38.487 0.027 0.000 0.993 48 N HN 0.150 nan 8.380 nan 0.000 0.481 49 V N 1.612 121.546 119.914 0.034 0.000 2.250 49 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 49 V C 1.783 177.804 176.094 -0.121 0.000 1.065 49 V CA 1.584 63.866 62.300 -0.031 0.000 1.039 49 V CB -0.363 31.487 31.823 0.046 0.000 0.647 49 V HN 0.290 nan 8.190 nan 0.000 0.446 50 L N -0.462 120.740 121.223 -0.036 0.000 2.685 50 L HA 0.162 4.502 4.340 -0.000 0.000 0.233 50 L C 2.239 179.049 176.870 -0.100 0.000 1.173 50 L CA 0.103 54.935 54.840 -0.012 0.000 0.961 50 L CB -0.521 41.634 42.059 0.159 0.000 1.217 50 L HN 0.247 nan 8.230 nan 0.000 0.478 51 R N 1.448 121.879 120.500 -0.115 0.000 2.113 51 R HA -0.266 4.074 4.340 -0.000 0.000 0.244 51 R C 2.313 178.540 176.300 -0.122 0.000 1.142 51 R CA 1.874 57.918 56.100 -0.093 0.000 0.953 51 R CB -0.169 30.116 30.300 -0.026 0.000 0.860 51 R HN 0.428 nan 8.270 nan 0.000 0.438 52 A N 0.333 122.983 122.820 -0.283 0.000 1.958 52 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 52 A C 1.687 179.021 177.584 -0.416 0.000 1.178 52 A CA 1.607 53.421 52.037 -0.371 0.000 0.642 52 A CB -0.758 17.807 19.000 -0.726 0.000 0.816 52 A HN 0.468 nan 8.150 nan 0.000 0.453 53 F N -0.191 119.532 119.950 -0.378 0.000 2.693 53 F HA 0.086 4.613 4.527 -0.000 0.000 0.303 53 F C 1.765 177.327 175.800 -0.396 0.000 1.143 53 F CA 0.537 58.044 58.000 -0.821 0.000 1.389 53 F CB -0.025 38.419 39.000 -0.926 0.000 1.060 53 F HN 0.056 nan 8.300 nan 0.000 0.535 54 T N -0.790 113.695 114.554 -0.116 0.000 3.067 54 T HA 0.069 4.419 4.350 -0.000 0.000 0.257 54 T C 0.319 174.878 174.700 -0.236 0.000 1.105 54 T CA 0.462 62.421 62.100 -0.234 0.000 1.104 54 T CB -0.185 68.404 68.868 -0.464 0.000 0.925 54 T HN -0.067 nan 8.240 nan 0.000 0.498 55 F N 1.515 121.587 119.950 0.202 0.000 2.397 55 F HA 0.410 4.937 4.527 -0.000 0.000 0.331 55 F C -2.303 173.760 175.800 0.438 0.000 1.090 55 F CA -3.172 54.977 58.000 0.248 0.000 1.065 55 F CB 0.200 39.312 39.000 0.185 0.000 1.184 55 F HN -0.266 nan 8.300 nan 0.000 0.499 56 P HA -0.163 nan 4.420 nan 0.000 0.259 56 P C 0.468 177.978 177.300 0.349 0.000 1.163 56 P CA 0.586 63.899 63.100 0.354 0.000 0.760 56 P CB 0.137 31.963 31.700 0.211 0.000 0.762 57 F N 5.565 125.454 119.950 -0.102 0.000 2.051 57 F HA -0.232 4.294 4.527 -0.000 0.000 0.296 57 F C 1.960 177.579 175.800 -0.302 0.000 1.122 57 F CA 2.165 59.764 58.000 -0.667 0.000 1.201 57 F CB -0.446 37.802 39.000 -1.254 0.000 0.978 57 F HN 0.374 nan 8.300 nan 0.000 0.472 58 D N -0.581 119.699 120.400 -0.201 0.000 2.228 58 D HA -0.297 4.343 4.640 -0.000 0.000 0.203 58 D C 1.538 177.719 176.300 -0.198 0.000 0.988 58 D CA 1.592 55.450 54.000 -0.236 0.000 0.864 58 D CB -1.313 39.456 40.800 -0.051 0.000 0.928 58 D HN 0.556 nan 8.370 nan 0.000 0.469 59 N N 0.060 118.700 118.700 -0.099 0.000 2.412 59 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 59 N C 0.016 175.480 175.510 -0.076 0.000 1.101 59 N CA -0.205 52.810 53.050 -0.058 0.000 0.881 59 N CB 0.586 39.081 38.487 0.014 0.000 0.969 59 N HN -0.077 nan 8.380 nan 0.000 0.459 60 V N 1.388 121.235 119.914 -0.110 0.000 2.599 60 V HA -0.028 4.091 4.120 -0.000 0.000 0.300 60 V C 1.121 177.142 176.094 -0.121 0.000 1.034 60 V CA 0.878 63.130 62.300 -0.079 0.000 1.115 60 V CB 1.193 32.980 31.823 -0.060 0.000 0.934 60 V HN 0.306 nan 8.190 nan 0.000 0.485 61 R N 2.599 123.040 120.500 -0.097 0.000 2.507 61 R HA 0.363 4.703 4.340 -0.000 0.000 0.230 61 R C -0.866 175.385 176.300 -0.082 0.000 0.897 61 R CA 0.065 56.104 56.100 -0.102 0.000 1.006 61 R CB 1.339 31.568 30.300 -0.119 0.000 1.341 61 R HN 0.525 nan 8.270 nan 0.000 0.604 62 V N 2.002 121.873 119.914 -0.071 0.000 2.623 62 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 62 V C -1.360 174.730 176.094 -0.007 0.000 1.054 62 V CA -0.962 61.315 62.300 -0.039 0.000 0.882 62 V CB 2.173 33.980 31.823 -0.027 0.000 1.002 62 V HN 0.015 nan 8.190 nan 0.000 0.424 63 L N 6.512 127.731 121.223 -0.008 0.000 2.307 63 L HA 0.744 5.084 4.340 -0.000 0.000 0.284 63 L C -0.810 176.031 176.870 -0.049 0.000 1.023 63 L CA 0.232 55.079 54.840 0.012 0.000 0.810 63 L CB 1.256 43.336 42.059 0.035 0.000 1.231 63 L HN 0.594 nan 8.230 nan 0.000 0.423 64 I N 6.529 127.088 120.570 -0.020 0.000 2.466 64 I HA 0.288 4.458 4.170 -0.000 0.000 0.279 64 I C -0.533 175.613 176.117 0.049 0.000 1.033 64 I CA -0.878 60.359 61.300 -0.104 0.000 1.123 64 I CB 1.779 39.717 38.000 -0.102 0.000 1.237 64 I HN 0.501 nan 8.210 nan 0.000 0.460 65 V N 6.009 125.936 119.914 0.021 0.000 2.432 65 V HA 0.767 4.887 4.120 -0.000 0.000 0.271 65 V C 0.530 176.728 176.094 0.173 0.000 1.046 65 V CA 0.228 62.572 62.300 0.073 0.000 0.945 65 V CB 0.796 32.642 31.823 0.038 0.000 0.992 65 V HN 0.748 nan 8.190 nan 0.000 0.471 66 G N 4.576 113.398 108.800 0.037 0.000 2.543 66 G HA2 0.448 4.408 3.960 -0.000 0.000 0.267 66 G HA3 0.448 4.408 3.960 -0.000 0.000 0.267 66 G C -0.207 174.601 174.900 -0.153 0.000 1.406 66 G CA -0.281 44.683 45.100 -0.226 0.000 1.048 66 G HN 0.762 nan 8.290 nan 0.000 0.548 67 Q N -0.999 118.663 119.800 -0.230 0.000 3.035 67 Q HA 0.181 4.521 4.340 -0.000 0.000 0.252 67 Q C 0.056 175.963 176.000 -0.154 0.000 1.158 67 Q CA -0.236 55.486 55.803 -0.135 0.000 0.345 67 Q CB 0.110 28.787 28.738 -0.101 0.000 5.642 67 Q HN 0.701 nan 8.270 nan 0.000 0.331 68 D N 0.816 121.127 120.400 -0.148 0.000 2.388 68 D HA 0.274 4.914 4.640 -0.000 0.000 0.254 68 D C -2.456 173.703 176.300 -0.236 0.000 1.111 68 D CA -1.722 52.195 54.000 -0.138 0.000 0.993 68 D CB 0.254 41.022 40.800 -0.054 0.000 1.118 68 D HN -0.070 nan 8.370 nan 0.000 0.502 69 P HA 0.075 nan 4.420 nan 0.000 0.273 69 P C -0.582 176.590 177.300 -0.213 0.000 1.250 69 P CA -0.185 62.768 63.100 -0.245 0.000 0.793 69 P CB 0.000 31.623 31.700 -0.128 0.000 1.011 70 Y N 1.086 121.356 120.300 -0.050 0.000 2.712 70 Y HA 0.006 4.556 4.550 -0.000 0.000 0.333 70 Y C -0.762 175.124 175.900 -0.024 0.000 1.225 70 Y CA -0.767 57.326 58.100 -0.011 0.000 1.499 70 Y CB -0.654 37.844 38.460 0.063 0.000 1.288 70 Y HN 0.412 nan 8.280 nan 0.000 0.575 71 P HA -0.039 nan 4.420 nan 0.000 0.245 71 P C 0.291 177.587 177.300 -0.007 0.000 1.206 71 P CA 0.506 63.628 63.100 0.036 0.000 0.781 71 P CB 0.353 32.069 31.700 0.026 0.000 0.994 72 T N 0.750 115.276 114.554 -0.047 0.000 2.767 72 T HA 0.436 4.785 4.350 -0.000 0.000 0.288 72 T C -2.736 171.858 174.700 -0.177 0.000 0.963 72 T CA -2.584 59.389 62.100 -0.211 0.000 1.019 72 T CB 0.486 69.066 68.868 -0.480 0.000 0.923 72 T HN -0.205 nan 8.240 nan 0.000 0.468 73 P HA 0.180 nan 4.420 nan 0.000 0.264 73 P C 1.099 178.422 177.300 0.037 0.000 1.179 73 P CA 1.185 64.266 63.100 -0.031 0.000 0.763 73 P CB 0.171 31.850 31.700 -0.035 0.000 0.806 74 G N 0.963 109.812 108.800 0.082 0.000 2.189 74 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 74 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 74 G C 1.033 176.062 174.900 0.214 0.000 0.975 74 G CA 0.541 45.719 45.100 0.131 0.000 0.644 74 G HN 0.695 nan 8.290 nan 0.000 0.537 75 H N 0.319 119.393 119.070 0.006 0.000 2.337 75 H HA 0.424 4.979 4.556 -0.000 0.000 0.311 75 H C 2.175 177.542 175.328 0.064 0.000 1.054 75 H CA 0.290 56.325 56.048 -0.021 0.000 1.385 75 H CB 0.107 29.817 29.762 -0.087 0.000 1.437 75 H HN 0.574 nan 8.280 nan 0.000 0.553 76 A N 1.504 124.501 122.820 0.294 0.000 2.520 76 A HA 0.166 4.486 4.320 -0.000 0.000 0.245 76 A C 0.772 178.436 177.584 0.134 0.000 1.072 76 A CA 0.272 52.462 52.037 0.256 0.000 0.761 76 A CB 0.492 19.590 19.000 0.163 0.000 1.004 76 A HN 0.279 nan 8.150 nan 0.000 0.499 77 V N 2.467 122.444 119.914 0.104 0.000 3.330 77 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 77 V C 1.274 177.388 176.094 0.034 0.000 1.481 77 V CA 1.126 63.463 62.300 0.062 0.000 1.068 77 V CB -0.224 31.632 31.823 0.055 0.000 0.935 77 V HN 2.032 nan 8.190 nan 0.000 0.453 78 G N 0.899 109.702 108.800 0.005 0.000 2.195 78 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.224 78 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.224 78 G C -0.105 174.748 174.900 -0.078 0.000 0.990 78 G CA 0.246 45.320 45.100 -0.043 0.000 0.639 78 G HN 0.493 nan 8.290 nan 0.000 0.514 79 L N 1.071 122.271 121.223 -0.039 0.000 2.388 79 L HA 0.647 4.986 4.340 -0.000 0.000 0.264 79 L C 0.507 177.363 176.870 -0.025 0.000 0.998 79 L CA -1.121 53.700 54.840 -0.032 0.000 0.817 79 L CB 2.125 44.200 42.059 0.026 0.000 1.338 79 L HN 0.062 nan 8.230 nan 0.000 0.414 80 S N 1.060 116.749 115.700 -0.019 0.000 2.558 80 S HA 0.122 4.592 4.470 -0.000 0.000 0.291 80 S C 0.690 175.380 174.600 0.150 0.000 1.306 80 S CA 0.018 58.190 58.200 -0.047 0.000 1.056 80 S CB -0.128 63.141 63.200 0.114 0.000 0.836 80 S HN 0.620 nan 8.310 nan 0.000 0.504 81 F N -0.228 119.712 119.950 -0.017 0.000 2.779 81 F HA -0.299 4.228 4.527 -0.000 0.000 0.474 81 F C 1.444 177.345 175.800 0.169 0.000 0.552 81 F CA 1.179 59.232 58.000 0.088 0.000 0.797 81 F CB -1.775 37.273 39.000 0.081 0.000 1.558 81 F HN 0.540 nan 8.300 nan 0.000 0.265 82 S N 0.294 116.136 115.700 0.236 0.000 2.572 82 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 82 S C 0.143 174.814 174.600 0.119 0.000 1.341 82 S CA -0.117 58.131 58.200 0.081 0.000 1.043 82 S CB 0.722 63.932 63.200 0.017 0.000 0.887 82 S HN 0.455 nan 8.310 nan 0.000 0.516 83 V N 1.561 121.461 119.914 -0.024 0.000 3.182 83 V HA 0.982 5.102 4.120 -0.000 0.000 0.311 83 V C 0.173 176.233 176.094 -0.057 0.000 1.221 83 V CA -0.976 61.285 62.300 -0.065 0.000 1.060 83 V CB 0.829 32.523 31.823 -0.215 0.000 1.164 83 V HN 1.006 nan 8.190 nan 0.000 0.466 84 A N 0.171 122.954 122.820 -0.062 0.000 2.340 84 A HA 0.681 5.001 4.320 -0.000 0.000 0.268 84 A C -1.474 176.095 177.584 -0.024 0.000 1.100 84 A CA -1.274 50.743 52.037 -0.033 0.000 0.803 84 A CB 0.168 19.157 19.000 -0.018 0.000 1.043 84 A HN 0.784 nan 8.150 nan 0.000 0.488 85 P HA -0.201 nan 4.420 nan 0.000 0.216 85 P C 0.826 178.147 177.300 0.035 0.000 1.150 85 P CA 1.708 64.817 63.100 0.014 0.000 0.843 85 P CB 0.044 31.746 31.700 0.003 0.000 0.787 86 D N -0.639 119.769 120.400 0.014 0.000 2.178 86 D HA -0.082 4.557 4.640 -0.000 0.000 0.202 86 D C 0.542 176.844 176.300 0.004 0.000 0.974 86 D CA 0.561 54.568 54.000 0.011 0.000 0.841 86 D CB -1.150 39.654 40.800 0.008 0.000 0.953 86 D HN 0.002 nan 8.370 nan 0.000 0.478 87 V N 2.070 121.967 119.914 -0.028 0.000 2.420 87 V HA -0.027 4.093 4.120 -0.000 0.000 0.274 87 V C 1.582 177.679 176.094 0.004 0.000 1.003 87 V CA 0.114 62.350 62.300 -0.106 0.000 1.092 87 V CB 0.340 31.963 31.823 -0.334 0.000 1.002 87 V HN 0.075 nan 8.190 nan 0.000 0.473 88 R N 7.620 128.102 120.500 -0.030 0.000 2.033 88 R HA 0.171 4.511 4.340 -0.000 0.000 0.219 88 R C -1.401 174.786 176.300 -0.189 0.000 1.223 88 R CA 0.405 56.460 56.100 -0.075 0.000 0.971 88 R CB -0.632 29.619 30.300 -0.083 0.000 0.855 88 R HN 0.584 nan 8.270 nan 0.000 0.452 89 P HA 0.102 nan 4.420 nan 0.000 0.268 89 P C -1.288 175.960 177.300 -0.086 0.000 1.541 89 P CA -0.300 62.684 63.100 -0.194 0.000 1.093 89 P CB -0.468 31.173 31.700 -0.099 0.000 1.551 90 W N 4.022 125.289 121.300 -0.054 0.000 2.237 90 W HA 0.555 5.215 4.660 -0.000 0.000 0.335 90 W C -2.509 173.957 176.519 -0.089 0.000 1.230 90 W CA -3.576 53.702 57.345 -0.112 0.000 1.253 90 W CB -1.672 27.734 29.460 -0.090 0.000 1.129 90 W HN 0.204 nan 8.180 nan 0.000 0.590 91 P HA -0.098 nan 4.420 nan 0.000 0.261 91 P C 1.104 178.515 177.300 0.184 0.000 1.165 91 P CA 0.170 63.325 63.100 0.093 0.000 0.759 91 P CB 0.486 32.152 31.700 -0.057 0.000 0.772 92 R N 1.831 122.426 120.500 0.159 0.000 2.081 92 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 92 R C 2.072 178.430 176.300 0.096 0.000 1.131 92 R CA 1.471 57.658 56.100 0.146 0.000 0.960 92 R CB -1.017 29.352 30.300 0.115 0.000 0.856 92 R HN 0.472 nan 8.270 nan 0.000 0.436 93 S N 1.580 117.337 115.700 0.095 0.000 2.368 93 S HA -0.194 4.275 4.470 -0.000 0.000 0.226 93 S C 1.899 176.400 174.600 -0.164 0.000 1.044 93 S CA 1.527 59.718 58.200 -0.015 0.000 1.062 93 S CB -0.393 62.933 63.200 0.209 0.000 0.931 93 S HN 0.178 nan 8.310 nan 0.000 0.440 94 L N 1.758 122.926 121.223 -0.091 0.000 2.046 94 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 94 L C 2.360 178.982 176.870 -0.412 0.000 1.077 94 L CA 1.968 56.570 54.840 -0.396 0.000 0.747 94 L CB -1.242 40.563 42.059 -0.424 0.000 0.896 94 L HN 0.254 nan 8.230 nan 0.000 0.432 95 A N -0.188 122.647 122.820 0.025 0.000 1.873 95 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 95 A C 2.130 179.862 177.584 0.247 0.000 1.193 95 A CA 2.206 54.445 52.037 0.336 0.000 0.629 95 A CB -0.948 18.290 19.000 0.396 0.000 0.826 95 A HN 0.620 nan 8.150 nan 0.000 0.447 96 N N 0.076 118.868 118.700 0.152 0.000 2.084 96 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 96 N C 1.704 177.386 175.510 0.287 0.000 1.030 96 N CA 1.606 54.810 53.050 0.256 0.000 0.849 96 N CB -0.556 37.970 38.487 0.066 0.000 1.012 96 N HN 0.596 nan 8.380 nan 0.000 0.423 97 I N 0.487 121.031 120.570 -0.043 0.000 2.091 97 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 97 I C 1.831 178.167 176.117 0.364 0.000 1.061 97 I CA 1.199 62.522 61.300 0.038 0.000 1.317 97 I CB -0.400 37.381 38.000 -0.365 0.000 1.031 97 I HN -0.030 nan 8.210 nan 0.000 0.401 98 F N 1.154 121.187 119.950 0.138 0.000 2.120 98 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 98 F C 2.394 178.374 175.800 0.300 0.000 1.095 98 F CA 1.328 59.382 58.000 0.090 0.000 1.249 98 F CB -1.155 37.806 39.000 -0.066 0.000 0.995 98 F HN 0.173 nan 8.300 nan 0.000 0.480 99 D N -0.142 120.561 120.400 0.505 0.000 2.084 99 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 99 D C 2.236 178.772 176.300 0.393 0.000 0.990 99 D CA 1.426 55.672 54.000 0.411 0.000 0.826 99 D CB -0.362 40.666 40.800 0.379 0.000 0.971 99 D HN 0.214 nan 8.370 nan 0.000 0.453 100 E N -0.016 120.477 120.200 0.487 0.000 2.110 100 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 100 E C 2.071 178.886 176.600 0.359 0.000 0.988 100 E CA 0.883 57.478 56.400 0.325 0.000 0.804 100 E CB -0.563 29.136 29.700 -0.002 0.000 0.745 100 E HN 0.447 nan 8.360 nan 0.000 0.458 101 Y N 1.095 121.616 120.300 0.369 0.000 2.097 101 Y HA -0.264 4.285 4.550 -0.000 0.000 0.282 101 Y C 2.314 178.239 175.900 0.042 0.000 1.152 101 Y CA 3.022 61.205 58.100 0.138 0.000 1.136 101 Y CB -1.068 37.371 38.460 -0.035 0.000 0.975 101 Y HN 0.191 nan 8.280 nan 0.000 0.498 102 T N -0.739 113.964 114.554 0.248 0.000 2.720 102 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 102 T C 2.112 176.780 174.700 -0.052 0.000 1.037 102 T CA 1.531 63.661 62.100 0.050 0.000 1.144 102 T CB -1.233 67.744 68.868 0.182 0.000 0.864 102 T HN 0.456 nan 8.240 nan 0.000 0.444 103 A N 2.065 124.896 122.820 0.018 0.000 1.873 103 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 103 A C 2.251 179.791 177.584 -0.074 0.000 1.186 103 A CA 1.878 53.902 52.037 -0.021 0.000 0.616 103 A CB -1.046 17.959 19.000 0.008 0.000 0.823 103 A HN 0.507 nan 8.150 nan 0.000 0.442 104 D N -0.349 120.016 120.400 -0.058 0.000 2.078 104 D HA -0.033 4.607 4.640 -0.000 0.000 0.193 104 D C 0.841 177.016 176.300 -0.210 0.000 0.990 104 D CA 0.928 54.877 54.000 -0.085 0.000 0.827 104 D CB -0.162 40.662 40.800 0.040 0.000 0.975 104 D HN 0.402 nan 8.370 nan 0.000 0.451 105 L N -1.376 119.604 121.223 -0.404 0.000 2.365 105 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 105 L C 1.878 178.365 176.870 -0.639 0.000 1.033 105 L CA -0.427 54.019 54.840 -0.658 0.000 0.802 105 L CB 1.323 42.710 42.059 -1.121 0.000 1.267 105 L HN -0.096 nan 8.230 nan 0.000 0.457 106 G N -1.088 107.308 108.800 -0.674 0.000 2.679 106 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 106 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 106 G C 0.473 175.288 174.900 -0.142 0.000 1.137 106 G CA -0.066 44.849 45.100 -0.308 0.000 0.787 106 G HN 0.425 nan 8.290 nan 0.000 0.534 107 Y N 1.047 121.257 120.300 -0.150 0.000 2.459 107 Y HA 0.208 4.758 4.550 -0.000 0.000 0.349 107 Y C -1.531 174.367 175.900 -0.003 0.000 1.266 107 Y CA -2.075 55.976 58.100 -0.082 0.000 1.483 107 Y CB 0.175 38.560 38.460 -0.125 0.000 1.362 107 Y HN 0.024 nan 8.280 nan 0.000 0.628 108 P HA 0.121 nan 4.420 nan 0.000 0.279 108 P C -0.983 176.440 177.300 0.205 0.000 1.252 108 P CA -0.702 62.494 63.100 0.160 0.000 0.811 108 P CB 0.688 32.447 31.700 0.099 0.000 1.035 109 L N 3.369 124.681 121.223 0.148 0.000 2.559 109 L HA 0.122 4.462 4.340 -0.000 0.000 0.282 109 L C -2.056 174.782 176.870 -0.054 0.000 1.232 109 L CA -0.832 54.065 54.840 0.094 0.000 0.885 109 L CB -1.086 41.041 42.059 0.115 0.000 1.131 109 L HN 0.345 nan 8.230 nan 0.000 0.498 110 P HA 0.091 nan 4.420 nan 0.000 0.268 110 P C 0.165 177.341 177.300 -0.207 0.000 1.208 110 P CA 0.035 62.827 63.100 -0.514 0.000 0.777 110 P CB 0.558 31.463 31.700 -1.324 0.000 0.875 111 S N 0.426 116.050 115.700 -0.127 0.000 2.453 111 S HA -0.034 4.435 4.470 -0.000 0.000 0.231 111 S C 0.708 175.412 174.600 0.173 0.000 1.005 111 S CA 0.895 59.112 58.200 0.029 0.000 0.949 111 S CB -0.798 62.398 63.200 -0.006 0.000 0.774 111 S HN 0.764 nan 8.310 nan 0.000 0.510 112 N N -1.670 117.036 118.700 0.010 0.000 3.116 112 N HA 0.371 5.110 4.740 -0.000 0.000 0.244 112 N C -0.262 174.986 175.510 -0.438 0.000 1.485 112 N CA -0.432 52.669 53.050 0.085 0.000 0.884 112 N CB 0.347 38.885 38.487 0.083 0.000 1.415 112 N HN -0.122 nan 8.380 nan 0.000 0.524 113 G N -1.118 107.466 108.800 -0.360 0.000 3.678 113 G HA2 0.111 4.071 3.960 -0.000 0.000 0.287 113 G HA3 0.111 4.071 3.960 -0.000 0.000 0.287 113 G C -0.790 173.990 174.900 -0.200 0.000 1.280 113 G CA -0.108 44.773 45.100 -0.364 0.000 1.118 113 G HN 0.653 nan 8.290 nan 0.000 0.563 114 D N 0.633 120.916 120.400 -0.195 0.000 2.428 114 D HA 0.242 4.882 4.640 -0.000 0.000 0.221 114 D C 1.044 177.195 176.300 -0.248 0.000 1.123 114 D CA -0.689 53.213 54.000 -0.164 0.000 0.869 114 D CB 1.163 41.894 40.800 -0.114 0.000 1.032 114 D HN -0.122 nan 8.370 nan 0.000 0.506 115 L N 3.137 124.204 121.223 -0.260 0.000 2.591 115 L HA 0.056 4.396 4.340 -0.000 0.000 0.228 115 L C 2.216 178.955 176.870 -0.218 0.000 1.133 115 L CA 0.559 55.148 54.840 -0.419 0.000 0.880 115 L CB -0.914 40.930 42.059 -0.358 0.000 1.033 115 L HN 0.420 nan 8.230 nan 0.000 0.450 116 T N 0.997 115.480 114.554 -0.120 0.000 2.602 116 T HA -0.227 4.123 4.350 -0.000 0.000 0.264 116 T C -0.345 174.310 174.700 -0.075 0.000 1.085 116 T CA 2.299 64.363 62.100 -0.059 0.000 1.164 116 T CB -1.406 67.467 68.868 0.007 0.000 0.860 116 T HN 0.294 nan 8.240 nan 0.000 0.442 117 P HA -0.180 nan 4.420 nan 0.000 0.216 117 P C 1.104 178.463 177.300 0.098 0.000 1.157 117 P CA 1.610 64.718 63.100 0.014 0.000 0.880 117 P CB -0.360 31.358 31.700 0.029 0.000 0.791 118 W N 0.563 121.828 121.300 -0.059 0.000 2.290 118 W HA -0.156 4.504 4.660 -0.000 0.000 0.318 118 W C 2.898 179.301 176.519 -0.194 0.000 1.248 118 W CA 1.296 58.601 57.345 -0.067 0.000 1.263 118 W CB -2.132 27.386 29.460 0.095 0.000 1.147 118 W HN 0.034 nan 8.180 nan 0.000 0.494 119 A N 0.545 123.342 122.820 -0.037 0.000 1.940 119 A HA -0.249 4.070 4.320 -0.000 0.000 0.219 119 A C 1.907 179.015 177.584 -0.794 0.000 1.176 119 A CA 2.070 53.834 52.037 -0.455 0.000 0.631 119 A CB -1.040 17.561 19.000 -0.664 0.000 0.814 119 A HN 0.591 nan 8.150 nan 0.000 0.446 120 Q N -1.207 118.236 119.800 -0.595 0.000 2.466 120 Q HA 0.082 4.422 4.340 -0.000 0.000 0.210 120 Q C 1.146 177.090 176.000 -0.093 0.000 0.961 120 Q CA 0.594 56.218 55.803 -0.297 0.000 0.953 120 Q CB -0.069 28.667 28.738 -0.002 0.000 1.011 120 Q HN 0.638 nan 8.270 nan 0.000 0.516 121 R N -0.375 120.052 120.500 -0.122 0.000 2.476 121 R HA 0.195 4.535 4.340 -0.000 0.000 0.276 121 R C 0.579 176.800 176.300 -0.132 0.000 0.941 121 R CA 0.469 56.506 56.100 -0.105 0.000 1.088 121 R CB 1.210 31.432 30.300 -0.131 0.000 1.216 121 R HN 0.412 nan 8.270 nan 0.000 0.533 122 G N 0.461 109.197 108.800 -0.105 0.000 2.175 122 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.182 122 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.182 122 G C -0.132 174.718 174.900 -0.083 0.000 1.003 122 G CA -0.407 44.648 45.100 -0.075 0.000 0.666 122 G HN 0.062 nan 8.290 nan 0.000 0.506 123 V N 2.091 121.944 119.914 -0.101 0.000 2.353 123 V HA 0.532 4.651 4.120 -0.000 0.000 0.264 123 V C 0.594 176.712 176.094 0.040 0.000 1.049 123 V CA -0.555 61.722 62.300 -0.038 0.000 0.896 123 V CB 1.198 33.011 31.823 -0.017 0.000 1.025 123 V HN 0.463 nan 8.190 nan 0.000 0.475 124 L N 7.292 128.560 121.223 0.075 0.000 2.342 124 L HA 0.356 4.696 4.340 -0.000 0.000 0.285 124 L C 0.020 176.938 176.870 0.080 0.000 1.095 124 L CA 0.433 55.335 54.840 0.104 0.000 0.843 124 L CB 0.281 42.463 42.059 0.205 0.000 1.201 124 L HN 0.545 nan 8.230 nan 0.000 0.445 125 L N 6.679 127.938 121.223 0.060 0.000 2.466 125 L HA 0.260 4.599 4.340 -0.000 0.000 0.248 125 L C -0.433 176.420 176.870 -0.029 0.000 1.240 125 L CA -0.275 54.617 54.840 0.087 0.000 1.180 125 L CB 0.189 42.328 42.059 0.134 0.000 1.413 125 L HN 0.545 nan 8.230 nan 0.000 0.406 126 L N 2.095 123.291 121.223 -0.045 0.000 2.272 126 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 126 L C 0.007 176.805 176.870 -0.119 0.000 1.032 126 L CA -0.027 54.725 54.840 -0.147 0.000 0.810 126 L CB 0.786 42.790 42.059 -0.092 0.000 1.205 126 L HN 0.279 nan 8.230 nan 0.000 0.422 127 N N 3.699 122.283 118.700 -0.192 0.000 2.513 127 N HA 0.287 5.027 4.740 -0.000 0.000 0.274 127 N C 0.759 176.189 175.510 -0.134 0.000 1.189 127 N CA -0.436 52.503 53.050 -0.184 0.000 0.975 127 N CB 1.217 39.555 38.487 -0.249 0.000 1.157 127 N HN 0.539 nan 8.380 nan 0.000 0.465 128 R N 0.108 120.562 120.500 -0.078 0.000 2.073 128 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 128 R C -0.013 176.288 176.300 0.001 0.000 1.120 128 R CA 0.748 56.843 56.100 -0.009 0.000 0.967 128 R CB 0.052 30.364 30.300 0.020 0.000 0.862 128 R HN 0.297 nan 8.270 nan 0.000 0.436 129 V N 1.809 121.699 119.914 -0.039 0.000 2.435 129 V HA 0.161 4.281 4.120 -0.000 0.000 0.290 129 V C 1.217 177.156 176.094 -0.258 0.000 1.030 129 V CA -0.219 62.070 62.300 -0.018 0.000 0.881 129 V CB 2.030 33.911 31.823 0.096 0.000 0.983 129 V HN 0.169 nan 8.190 nan 0.000 0.445 130 L N 3.238 124.052 121.223 -0.681 0.000 2.554 130 L HA 0.205 4.544 4.340 -0.000 0.000 0.225 130 L C 0.872 177.474 176.870 -0.447 0.000 1.104 130 L CA 0.482 54.835 54.840 -0.813 0.000 0.866 130 L CB 0.374 41.576 42.059 -1.429 0.000 1.047 130 L HN 0.899 nan 8.230 nan 0.000 0.468 131 T N -3.232 111.233 114.554 -0.148 0.000 2.841 131 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 131 T C -0.880 173.715 174.700 -0.176 0.000 1.166 131 T CA -0.768 61.354 62.100 0.038 0.000 1.007 131 T CB 2.825 71.915 68.868 0.371 0.000 1.253 131 T HN -0.233 nan 8.240 nan 0.000 0.511 132 V N 0.447 120.101 119.914 -0.434 0.000 2.950 132 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 132 V C -0.906 174.957 176.094 -0.386 0.000 1.297 132 V CA -0.959 60.993 62.300 -0.580 0.000 0.962 132 V CB 2.109 33.825 31.823 -0.178 0.000 1.081 132 V HN 1.230 nan 8.190 nan 0.000 0.432 133 R N 7.310 127.666 120.500 -0.241 0.000 2.502 133 R HA 0.305 4.645 4.340 -0.000 0.000 0.292 133 R C -2.495 173.812 176.300 0.011 0.000 0.998 133 R CA -0.626 55.500 56.100 0.043 0.000 1.056 133 R CB 0.594 31.001 30.300 0.179 0.000 0.939 133 R HN 0.533 nan 8.270 nan 0.000 0.411 134 P HA -0.045 nan 4.420 nan 0.000 0.266 134 P C -0.167 177.134 177.300 0.002 0.000 1.193 134 P CA 0.518 63.615 63.100 -0.004 0.000 0.770 134 P CB 0.687 32.380 31.700 -0.011 0.000 0.836 135 S N -0.067 115.627 115.700 -0.009 0.000 2.242 135 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 135 S C 0.470 175.076 174.600 0.010 0.000 1.183 135 S CA 1.865 60.062 58.200 -0.005 0.000 1.639 135 S CB -2.023 61.174 63.200 -0.005 0.000 2.135 135 S HN 0.663 nan 8.310 nan 0.000 0.602 136 N N 2.894 121.608 118.700 0.023 0.000 2.767 136 N HA 0.364 5.104 4.740 -0.000 0.000 0.238 136 N C -2.675 172.860 175.510 0.042 0.000 1.083 136 N CA -1.360 51.713 53.050 0.040 0.000 0.964 136 N CB 0.727 39.253 38.487 0.064 0.000 1.252 136 N HN 0.358 nan 8.380 nan 0.000 0.512 137 P HA 0.031 nan 4.420 nan 0.000 0.269 137 P C 0.390 177.712 177.300 0.038 0.000 1.209 137 P CA 0.192 63.304 63.100 0.021 0.000 0.776 137 P CB 1.006 32.712 31.700 0.011 0.000 0.876 138 A N 1.867 124.710 122.820 0.037 0.000 3.413 138 A HA -0.275 4.045 4.320 -0.000 0.000 0.268 138 A C 1.856 179.513 177.584 0.121 0.000 1.128 138 A CA 1.898 53.972 52.037 0.062 0.000 1.062 138 A CB -3.103 15.919 19.000 0.037 0.000 1.121 138 A HN 0.665 nan 8.150 nan 0.000 0.895 139 S N -1.320 114.473 115.700 0.156 0.000 2.488 139 S HA -0.219 4.251 4.470 -0.000 0.000 0.246 139 S C 1.124 175.946 174.600 0.370 0.000 0.992 139 S CA 1.623 59.966 58.200 0.239 0.000 0.963 139 S CB -0.832 62.531 63.200 0.271 0.000 0.754 139 S HN 0.848 nan 8.310 nan 0.000 0.519 140 H N 0.004 119.152 119.070 0.131 0.000 2.672 140 H HA 0.314 4.870 4.556 -0.000 0.000 0.277 140 H C 0.799 176.196 175.328 0.115 0.000 1.074 140 H CA -0.607 55.544 56.048 0.172 0.000 1.173 140 H CB 0.426 30.369 29.762 0.301 0.000 1.558 140 H HN 0.345 nan 8.280 nan 0.000 0.539 141 R N 0.438 121.042 120.500 0.172 0.000 2.623 141 R HA 0.036 4.376 4.340 -0.000 0.000 0.271 141 R C 1.103 177.421 176.300 0.029 0.000 1.043 141 R CA 1.181 57.340 56.100 0.098 0.000 1.083 141 R CB 0.185 30.526 30.300 0.068 0.000 0.974 141 R HN 0.442 nan 8.270 nan 0.000 0.436 142 G N 3.027 111.837 108.800 0.016 0.000 2.228 142 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 142 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 142 G C 0.733 175.564 174.900 -0.115 0.000 0.976 142 G CA 0.906 45.985 45.100 -0.036 0.000 0.636 142 G HN 0.611 nan 8.290 nan 0.000 0.542 143 K N 0.347 120.645 120.400 -0.170 0.000 2.551 143 K HA 0.434 4.754 4.320 -0.000 0.000 0.192 143 K C 1.861 178.159 176.600 -0.502 0.000 1.027 143 K CA 1.323 57.363 56.287 -0.411 0.000 1.059 143 K CB -0.308 31.827 32.500 -0.608 0.000 0.831 143 K HN 1.288 nan 8.250 nan 0.000 0.508 144 G N -1.597 107.027 108.800 -0.293 0.000 2.296 144 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.188 144 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.188 144 G C 0.942 175.745 174.900 -0.161 0.000 1.000 144 G CA -0.142 44.785 45.100 -0.289 0.000 0.672 144 G HN 0.356 nan 8.290 nan 0.000 0.483 145 W N 1.034 122.317 121.300 -0.028 0.000 2.453 145 W HA 0.250 4.910 4.660 -0.000 0.000 0.289 145 W C 2.374 178.909 176.519 0.027 0.000 1.215 145 W CA 1.097 58.456 57.345 0.023 0.000 1.297 145 W CB 0.164 29.654 29.460 0.051 0.000 1.113 145 W HN 0.277 nan 8.180 nan 0.000 0.551 146 E N 0.575 120.929 120.200 0.257 0.000 2.114 146 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 146 E C 2.151 178.834 176.600 0.139 0.000 1.008 146 E CA 2.051 58.548 56.400 0.161 0.000 0.810 146 E CB -0.851 28.906 29.700 0.094 0.000 0.739 146 E HN 0.237 nan 8.360 nan 0.000 0.456 147 A N 0.205 123.090 122.820 0.107 0.000 2.019 147 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 147 A C 2.369 180.015 177.584 0.104 0.000 1.164 147 A CA 1.386 53.466 52.037 0.072 0.000 0.644 147 A CB -0.369 18.640 19.000 0.014 0.000 0.805 147 A HN 0.155 nan 8.150 nan 0.000 0.449 148 V N 0.054 120.074 119.914 0.178 0.000 2.300 148 V HA -0.173 3.947 4.120 -0.000 0.000 0.241 148 V C 2.944 179.156 176.094 0.197 0.000 1.034 148 V CA 2.230 64.648 62.300 0.197 0.000 1.021 148 V CB -1.540 30.498 31.823 0.358 0.000 0.662 148 V HN 0.760 nan 8.190 nan 0.000 0.458 149 T N -1.642 113.059 114.554 0.245 0.000 2.803 149 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 149 T C 1.651 176.469 174.700 0.196 0.000 1.052 149 T CA 1.779 64.024 62.100 0.243 0.000 1.136 149 T CB -0.406 68.564 68.868 0.170 0.000 0.864 149 T HN 0.538 nan 8.240 nan 0.000 0.467 150 E N 0.047 120.338 120.200 0.151 0.000 2.023 150 E HA -0.169 4.180 4.350 -0.000 0.000 0.196 150 E C 2.583 179.260 176.600 0.127 0.000 1.003 150 E CA 1.480 57.952 56.400 0.119 0.000 0.809 150 E CB -0.528 29.225 29.700 0.089 0.000 0.755 150 E HN 0.606 nan 8.360 nan 0.000 0.449 151 C N 0.780 120.150 119.300 0.116 0.000 2.413 151 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 151 C C 2.864 177.952 174.990 0.163 0.000 1.265 151 C CA 1.118 60.198 59.018 0.104 0.000 1.752 151 C CB -1.051 26.729 27.740 0.066 0.000 1.998 151 C HN 0.496 nan 8.230 nan 0.000 0.489 152 A N 0.881 123.838 122.820 0.228 0.000 1.851 152 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 152 A C 2.133 179.979 177.584 0.438 0.000 1.195 152 A CA 2.167 54.460 52.037 0.427 0.000 0.622 152 A CB -0.797 18.517 19.000 0.523 0.000 0.831 152 A HN 0.657 nan 8.150 nan 0.000 0.444 153 I N -0.989 119.766 120.570 0.309 0.000 2.163 153 I HA -0.310 3.859 4.170 -0.000 0.000 0.243 153 I C 2.808 179.032 176.117 0.180 0.000 1.085 153 I CA 1.662 63.099 61.300 0.228 0.000 1.347 153 I CB -0.604 37.488 38.000 0.154 0.000 1.044 153 I HN 0.338 nan 8.210 nan 0.000 0.408 154 R N 0.892 121.482 120.500 0.151 0.000 2.096 154 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 154 R C 2.474 178.851 176.300 0.128 0.000 1.139 154 R CA 1.838 58.005 56.100 0.111 0.000 0.952 154 R CB -0.615 29.737 30.300 0.087 0.000 0.854 154 R HN 0.423 nan 8.270 nan 0.000 0.436 155 A N 1.388 124.312 122.820 0.173 0.000 1.877 155 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 155 A C 2.275 180.053 177.584 0.324 0.000 1.186 155 A CA 1.110 53.271 52.037 0.207 0.000 0.620 155 A CB -0.665 18.417 19.000 0.137 0.000 0.822 155 A HN 0.199 nan 8.150 nan 0.000 0.443 156 L N -0.734 120.676 121.223 0.311 0.000 2.010 156 L HA -0.342 3.998 4.340 -0.000 0.000 0.219 156 L C 3.139 180.010 176.870 0.003 0.000 1.077 156 L CA 1.558 56.419 54.840 0.034 0.000 0.773 156 L CB -0.664 41.431 42.059 0.061 0.000 0.892 156 L HN 0.494 nan 8.230 nan 0.000 0.436 157 A N -0.326 122.526 122.820 0.054 0.000 1.917 157 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 157 A C 2.361 179.958 177.584 0.022 0.000 1.182 157 A CA 1.972 54.026 52.037 0.029 0.000 0.633 157 A CB -0.711 18.315 19.000 0.043 0.000 0.819 157 A HN 0.481 nan 8.150 nan 0.000 0.448 158 A N -0.624 122.225 122.820 0.049 0.000 2.167 158 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 158 A C 1.356 178.959 177.584 0.032 0.000 1.151 158 A CA 0.027 52.089 52.037 0.042 0.000 0.735 158 A CB -0.221 18.812 19.000 0.054 0.000 0.802 158 A HN 0.593 nan 8.150 nan 0.000 0.467 159 R N -1.457 119.054 120.500 0.017 0.000 2.801 159 R HA 0.358 4.698 4.340 -0.000 0.000 0.273 159 R C 1.456 177.738 176.300 -0.029 0.000 1.080 159 R CA 0.153 56.244 56.100 -0.015 0.000 1.197 159 R CB 0.262 30.492 30.300 -0.116 0.000 1.109 159 R HN 0.199 nan 8.270 nan 0.000 0.535 160 A N 1.390 124.191 122.820 -0.032 0.000 1.929 160 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 160 A C 1.066 178.622 177.584 -0.047 0.000 1.176 160 A CA 1.067 53.085 52.037 -0.031 0.000 0.628 160 A CB -0.385 18.601 19.000 -0.024 0.000 0.816 160 A HN 0.772 nan 8.150 nan 0.000 0.444 161 A N 0.509 123.286 122.820 -0.071 0.000 2.466 161 A HA 0.480 4.799 4.320 -0.000 0.000 0.238 161 A C -2.385 175.150 177.584 -0.081 0.000 1.074 161 A CA -0.885 51.103 52.037 -0.082 0.000 0.774 161 A CB -0.522 18.410 19.000 -0.114 0.000 1.015 161 A HN 0.278 nan 8.150 nan 0.000 0.498 162 P HA 0.419 nan 4.420 nan 0.000 0.275 162 P C -0.989 176.268 177.300 -0.072 0.000 1.227 162 P CA -0.171 62.893 63.100 -0.060 0.000 0.781 162 P CB 0.697 32.368 31.700 -0.049 0.000 0.906 163 L N 4.052 125.239 121.223 -0.060 0.000 2.409 163 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 163 L C -1.382 175.464 176.870 -0.041 0.000 0.980 163 L CA -0.640 54.166 54.840 -0.058 0.000 0.826 163 L CB 2.020 44.044 42.059 -0.058 0.000 1.268 163 L HN 0.038 nan 8.230 nan 0.000 0.407 164 V N 4.757 124.647 119.914 -0.040 0.000 2.370 164 V HA 0.810 4.930 4.120 -0.000 0.000 0.279 164 V C 0.355 176.422 176.094 -0.046 0.000 1.029 164 V CA -0.170 62.109 62.300 -0.036 0.000 0.870 164 V CB 1.181 32.990 31.823 -0.022 0.000 0.984 164 V HN 0.961 nan 8.190 nan 0.000 0.451 165 A N 7.059 129.845 122.820 -0.057 0.000 2.273 165 A HA 0.774 5.094 4.320 -0.000 0.000 0.315 165 A C -0.333 177.165 177.584 -0.143 0.000 1.256 165 A CA -0.538 51.452 52.037 -0.079 0.000 0.851 165 A CB 0.561 19.533 19.000 -0.046 0.000 1.172 165 A HN 0.968 nan 8.150 nan 0.000 0.508 166 I N 1.415 121.835 120.570 -0.251 0.000 2.312 166 I HA 0.638 4.808 4.170 -0.000 0.000 0.290 166 I C -1.742 174.044 176.117 -0.550 0.000 1.008 166 I CA -0.677 60.366 61.300 -0.428 0.000 1.226 166 I CB 0.951 38.592 38.000 -0.598 0.000 1.371 166 I HN 0.300 nan 8.210 nan 0.000 0.468 167 L N 7.985 128.993 121.223 -0.358 0.000 2.298 167 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 167 L C -0.821 176.010 176.870 -0.064 0.000 1.013 167 L CA -0.133 54.594 54.840 -0.188 0.000 0.824 167 L CB 1.087 43.113 42.059 -0.054 0.000 1.221 167 L HN 0.576 nan 8.230 nan 0.000 0.418 168 W N 3.978 125.293 121.300 0.025 0.000 2.376 168 W HA 0.659 5.319 4.660 -0.000 0.000 0.312 168 W C 0.746 177.326 176.519 0.101 0.000 1.060 168 W CA -0.601 56.737 57.345 -0.012 0.000 1.221 168 W CB 1.291 30.627 29.460 -0.207 0.000 1.281 168 W HN 0.709 nan 8.180 nan 0.000 0.456 169 G N 2.947 111.935 108.800 0.315 0.000 2.795 169 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.664 169 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.664 169 G C 0.671 175.665 174.900 0.157 0.000 1.381 169 G CA -0.677 44.566 45.100 0.238 0.000 0.853 169 G HN 0.425 nan 8.290 nan 0.000 0.545 170 R N 0.064 120.628 120.500 0.107 0.000 2.100 170 R HA 0.057 4.396 4.340 -0.000 0.000 0.220 170 R C 2.179 178.518 176.300 0.066 0.000 1.091 170 R CA 1.487 57.632 56.100 0.075 0.000 0.986 170 R CB -0.890 29.443 30.300 0.055 0.000 0.888 170 R HN 0.772 nan 8.270 nan 0.000 0.444 171 D N 1.003 121.442 120.400 0.065 0.000 2.149 171 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 171 D C 1.730 178.068 176.300 0.063 0.000 1.001 171 D CA 1.891 55.924 54.000 0.054 0.000 0.849 171 D CB 0.083 40.911 40.800 0.046 0.000 0.939 171 D HN 0.223 nan 8.370 nan 0.000 0.449 172 A N -0.441 122.432 122.820 0.088 0.000 1.930 172 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 172 A C 2.346 179.963 177.584 0.056 0.000 1.175 172 A CA 1.679 53.763 52.037 0.080 0.000 0.627 172 A CB -0.580 18.486 19.000 0.109 0.000 0.815 172 A HN 0.253 nan 8.150 nan 0.000 0.443 173 S N -0.024 115.711 115.700 0.058 0.000 2.419 173 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 173 S C 2.055 176.676 174.600 0.035 0.000 1.016 173 S CA 1.681 59.906 58.200 0.042 0.000 0.974 173 S CB -0.640 62.587 63.200 0.045 0.000 0.786 173 S HN 0.899 nan 8.310 nan 0.000 0.492 174 T N 0.226 114.802 114.554 0.037 0.000 2.946 174 T HA -0.021 4.329 4.350 -0.000 0.000 0.271 174 T C 1.304 176.023 174.700 0.032 0.000 1.104 174 T CA 0.742 62.862 62.100 0.032 0.000 1.114 174 T CB -0.340 68.547 68.868 0.032 0.000 0.867 174 T HN 0.165 nan 8.240 nan 0.000 0.513 175 L N 0.404 121.647 121.223 0.034 0.000 2.492 175 L HA 0.371 4.711 4.340 -0.000 0.000 0.223 175 L C 2.467 179.355 176.870 0.029 0.000 1.132 175 L CA 0.810 55.671 54.840 0.036 0.000 0.850 175 L CB -0.712 41.371 42.059 0.041 0.000 0.966 175 L HN 0.239 nan 8.230 nan 0.000 0.454 176 K N 0.661 121.075 120.400 0.023 0.000 2.063 176 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 176 K C -0.548 176.062 176.600 0.017 0.000 1.048 176 K CA 1.488 57.785 56.287 0.017 0.000 0.928 176 K CB -0.696 31.812 32.500 0.014 0.000 0.713 176 K HN 0.241 nan 8.250 nan 0.000 0.442 177 P HA -0.177 nan 4.420 nan 0.000 0.222 177 P C 1.292 178.605 177.300 0.021 0.000 1.147 177 P CA 1.236 64.346 63.100 0.018 0.000 0.790 177 P CB -0.059 31.651 31.700 0.017 0.000 0.780 178 M N -0.044 119.572 119.600 0.027 0.000 2.296 178 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 178 M C 0.619 176.941 176.300 0.036 0.000 1.064 178 M CA 1.087 56.408 55.300 0.034 0.000 1.109 178 M CB -0.362 32.264 32.600 0.043 0.000 1.396 178 M HN -0.160 nan 8.290 nan 0.000 0.430 179 L N -0.000 121.241 121.223 0.030 0.000 2.287 179 L HA 0.647 4.987 4.340 -0.000 0.000 0.280 179 L C -0.052 176.828 176.870 0.016 0.000 1.055 179 L CA -0.964 53.891 54.840 0.026 0.000 0.863 179 L CB 0.341 42.414 42.059 0.023 0.000 1.245 179 L HN -0.043 nan 8.230 nan 0.000 0.432 180 A N 3.285 126.115 122.820 0.017 0.000 2.524 180 A HA 0.365 4.684 4.320 -0.000 0.000 0.271 180 A C 1.291 178.879 177.584 0.005 0.000 1.097 180 A CA 0.376 52.420 52.037 0.011 0.000 0.791 180 A CB -0.074 18.933 19.000 0.012 0.000 1.028 180 A HN 1.085 nan 8.150 nan 0.000 0.518 181 A N 3.421 126.243 122.820 0.003 0.000 2.358 181 A HA 0.357 4.676 4.320 -0.000 0.000 0.232 181 A C 1.550 179.132 177.584 -0.003 0.000 1.498 181 A CA 0.730 52.766 52.037 -0.001 0.000 1.400 181 A CB -0.999 18.001 19.000 -0.001 0.000 0.852 181 A HN 1.134 nan 8.150 nan 0.000 0.605 182 G N 1.330 110.128 108.800 -0.003 0.000 2.607 182 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.215 182 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.215 182 G C 1.121 176.016 174.900 -0.009 0.000 1.275 182 G CA 0.660 45.757 45.100 -0.005 0.000 0.842 182 G HN 0.705 nan 8.290 nan 0.000 0.555 183 N N -0.223 118.470 118.700 -0.012 0.000 2.280 183 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 183 N C -0.172 175.325 175.510 -0.022 0.000 1.109 183 N CA -0.150 52.889 53.050 -0.018 0.000 0.855 183 N CB -0.436 38.037 38.487 -0.023 0.000 0.974 183 N HN 0.206 nan 8.380 nan 0.000 0.482 184 C N 0.863 120.153 119.300 -0.017 0.000 2.351 184 C HA 0.715 5.175 4.460 -0.000 0.000 0.326 184 C C 0.351 175.332 174.990 -0.016 0.000 1.272 184 C CA -1.056 57.951 59.018 -0.018 0.000 1.650 184 C CB 1.092 28.824 27.740 -0.013 0.000 2.257 184 C HN 0.018 nan 8.230 nan 0.000 0.505 185 V N 2.085 121.987 119.914 -0.020 0.000 2.769 185 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 185 V C 0.162 176.241 176.094 -0.026 0.000 1.058 185 V CA -0.290 61.998 62.300 -0.019 0.000 0.952 185 V CB 1.928 33.739 31.823 -0.019 0.000 1.019 185 V HN 1.101 nan 8.190 nan 0.000 0.445 186 A N 4.901 127.706 122.820 -0.025 0.000 2.353 186 A HA 0.814 5.134 4.320 -0.000 0.000 0.299 186 A C -0.692 176.870 177.584 -0.038 0.000 1.089 186 A CA -0.534 51.481 52.037 -0.037 0.000 0.736 186 A CB 1.010 19.993 19.000 -0.028 0.000 1.195 186 A HN 0.958 nan 8.150 nan 0.000 0.447 187 I N -0.393 120.142 120.570 -0.059 0.000 2.385 187 I HA 0.749 4.919 4.170 -0.000 0.000 0.294 187 I C -0.402 175.687 176.117 -0.048 0.000 0.988 187 I CA -0.276 60.994 61.300 -0.049 0.000 1.265 187 I CB 1.514 39.479 38.000 -0.058 0.000 1.388 187 I HN 0.632 nan 8.210 nan 0.000 0.480 188 E N 4.005 124.206 120.200 0.001 0.000 2.263 188 E HA 0.732 5.081 4.350 -0.000 0.000 0.264 188 E C -1.006 175.657 176.600 0.105 0.000 0.923 188 E CA -0.649 55.779 56.400 0.046 0.000 0.802 188 E CB 2.147 31.873 29.700 0.044 0.000 1.228 188 E HN 0.873 nan 8.360 nan 0.000 0.417 189 S N 0.741 116.554 115.700 0.188 0.000 2.597 189 S HA 0.419 4.888 4.470 -0.000 0.000 0.274 189 S C -3.077 171.654 174.600 0.219 0.000 1.132 189 S CA -1.410 56.907 58.200 0.194 0.000 0.835 189 S CB 1.049 64.385 63.200 0.227 0.000 1.092 189 S HN 0.129 nan 8.310 nan 0.000 0.457 190 P HA 0.198 nan 4.420 nan 0.000 0.269 190 P C -0.302 177.036 177.300 0.064 0.000 1.215 190 P CA -0.043 63.127 63.100 0.116 0.000 0.780 190 P CB 0.137 31.884 31.700 0.079 0.000 0.898 191 H N 4.891 123.928 119.070 -0.054 0.000 2.948 191 H HA -0.021 4.535 4.556 -0.000 0.000 0.351 191 H C -1.329 173.669 175.328 -0.549 0.000 1.079 191 H CA -0.785 55.146 56.048 -0.195 0.000 1.407 191 H CB 0.577 30.302 29.762 -0.060 0.000 1.373 191 H HN 0.291 nan 8.280 nan 0.000 0.605 192 P HA -0.070 nan 4.420 nan 0.000 0.242 192 P C 0.502 177.433 177.300 -0.615 0.000 1.197 192 P CA 0.147 62.263 63.100 -1.640 0.000 0.765 192 P CB 0.049 30.259 31.700 -2.483 0.000 0.936 193 S N 1.629 117.337 115.700 0.012 0.000 2.558 193 S HA 0.028 4.498 4.470 -0.000 0.000 0.291 193 S C -1.183 173.415 174.600 -0.003 0.000 1.306 193 S CA -0.780 57.494 58.200 0.124 0.000 1.056 193 S CB 0.122 63.408 63.200 0.144 0.000 0.836 193 S HN -0.022 nan 8.310 nan 0.000 0.504 194 P HA -0.088 nan 4.420 nan 0.000 0.219 194 P C 1.417 178.754 177.300 0.062 0.000 1.146 194 P CA 0.507 63.647 63.100 0.067 0.000 0.808 194 P CB 0.063 31.811 31.700 0.080 0.000 0.779 195 L N -0.262 120.984 121.223 0.039 0.000 2.131 195 L HA -0.106 4.233 4.340 -0.000 0.000 0.210 195 L C 1.695 178.588 176.870 0.038 0.000 1.092 195 L CA 2.256 57.117 54.840 0.034 0.000 0.759 195 L CB -0.728 41.339 42.059 0.014 0.000 0.903 195 L HN 0.019 nan 8.230 nan 0.000 0.435 196 S N -2.971 112.745 115.700 0.028 0.000 2.733 196 S HA 0.362 4.832 4.470 -0.000 0.000 0.247 196 S C 1.754 176.359 174.600 0.008 0.000 1.043 196 S CA 0.050 58.267 58.200 0.029 0.000 1.066 196 S CB -0.024 63.194 63.200 0.031 0.000 1.045 196 S HN 0.279 nan 8.310 nan 0.000 0.586 197 A N 3.003 125.802 122.820 -0.035 0.000 1.883 197 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 197 A C 2.408 179.964 177.584 -0.047 0.000 1.186 197 A CA 2.118 54.032 52.037 -0.206 0.000 0.624 197 A CB -1.189 17.591 19.000 -0.367 0.000 0.822 197 A HN 0.879 nan 8.150 nan 0.000 0.444 198 S N -0.871 114.986 115.700 0.262 0.000 2.461 198 S HA -0.013 4.456 4.470 -0.000 0.000 0.228 198 S C 1.505 176.230 174.600 0.208 0.000 1.005 198 S CA 0.264 58.719 58.200 0.426 0.000 0.942 198 S CB -0.298 63.100 63.200 0.331 0.000 0.776 198 S HN 0.477 nan 8.310 nan 0.000 0.514 199 R N 1.543 122.120 120.500 0.129 0.000 2.395 199 R HA 0.110 4.450 4.340 -0.000 0.000 0.202 199 R C 1.389 177.735 176.300 0.077 0.000 1.088 199 R CA 0.756 56.907 56.100 0.087 0.000 1.090 199 R CB -0.943 29.397 30.300 0.065 0.000 0.876 199 R HN 0.731 nan 8.270 nan 0.000 0.477 200 G N -0.346 108.507 108.800 0.089 0.000 2.485 200 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.181 200 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.181 200 G C 0.536 175.454 174.900 0.031 0.000 0.999 200 G CA -0.063 45.074 45.100 0.061 0.000 0.721 200 G HN 0.318 nan 8.290 nan 0.000 0.486 201 F N 2.020 121.871 119.950 -0.166 0.000 2.075 201 F HA 0.380 4.907 4.527 -0.000 0.000 0.297 201 F C 1.105 176.749 175.800 -0.260 0.000 1.113 201 F CA 0.224 58.034 58.000 -0.317 0.000 1.218 201 F CB -0.296 38.343 39.000 -0.602 0.000 0.984 201 F HN -0.009 nan 8.300 nan 0.000 0.472 202 F N 1.421 121.216 119.950 -0.259 0.000 2.607 202 F HA 0.344 4.871 4.527 -0.000 0.000 0.374 202 F C 1.582 177.236 175.800 -0.242 0.000 1.104 202 F CA 0.438 58.251 58.000 -0.312 0.000 1.296 202 F CB -0.222 38.724 39.000 -0.090 0.000 1.085 202 F HN 0.340 nan 8.300 nan 0.000 0.584 203 G N 1.056 109.833 108.800 -0.039 0.000 2.184 203 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 203 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 203 G C 1.211 176.043 174.900 -0.113 0.000 0.975 203 G CA 0.661 45.724 45.100 -0.061 0.000 0.642 203 G HN 0.888 nan 8.290 nan 0.000 0.536 204 S N 0.209 115.783 115.700 -0.210 0.000 2.481 204 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 204 S C 1.381 175.880 174.600 -0.168 0.000 0.996 204 S CA 0.990 59.085 58.200 -0.175 0.000 0.942 204 S CB -0.120 62.968 63.200 -0.187 0.000 0.768 204 S HN 0.851 nan 8.310 nan 0.000 0.520 205 R N 0.825 121.205 120.500 -0.199 0.000 3.225 205 R HA -0.112 4.228 4.340 -0.000 0.000 0.245 205 R C -1.869 174.310 176.300 -0.203 0.000 0.928 205 R CA 0.911 56.915 56.100 -0.160 0.000 0.632 205 R CB -2.537 27.706 30.300 -0.094 0.000 1.038 205 R HN 0.491 nan 8.270 nan 0.000 0.461 206 P HA -0.170 nan 4.420 nan 0.000 0.218 206 P C 1.283 178.318 177.300 -0.441 0.000 1.149 206 P CA 1.224 64.087 63.100 -0.395 0.000 0.817 206 P CB -0.092 31.343 31.700 -0.440 0.000 0.785 207 F N 1.717 121.499 119.950 -0.279 0.000 2.098 207 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 207 F C 2.888 178.614 175.800 -0.124 0.000 1.107 207 F CA 1.868 59.546 58.000 -0.537 0.000 1.234 207 F CB -1.848 36.552 39.000 -1.000 0.000 1.002 207 F HN -0.011 nan 8.300 nan 0.000 0.472 208 S N 0.524 116.264 115.700 0.066 0.000 2.368 208 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 208 S C 2.117 176.754 174.600 0.061 0.000 1.029 208 S CA 0.685 58.933 58.200 0.081 0.000 0.988 208 S CB -0.667 62.538 63.200 0.008 0.000 0.838 208 S HN 0.269 nan 8.310 nan 0.000 0.462 209 R N 1.597 122.100 120.500 0.004 0.000 2.096 209 R HA -0.085 4.255 4.340 -0.000 0.000 0.240 209 R C 2.770 179.082 176.300 0.020 0.000 1.139 209 R CA 1.537 57.633 56.100 -0.007 0.000 0.952 209 R CB -1.068 29.205 30.300 -0.045 0.000 0.854 209 R HN 0.596 nan 8.270 nan 0.000 0.436 210 A N 1.556 124.401 122.820 0.042 0.000 1.883 210 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 210 A C 1.848 179.497 177.584 0.108 0.000 1.186 210 A CA 1.769 53.856 52.037 0.083 0.000 0.624 210 A CB -0.530 18.571 19.000 0.169 0.000 0.822 210 A HN 0.290 nan 8.150 nan 0.000 0.444 211 N N -0.117 118.689 118.700 0.176 0.000 2.084 211 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 211 N C 1.688 177.234 175.510 0.059 0.000 1.030 211 N CA 1.666 54.792 53.050 0.128 0.000 0.849 211 N CB -0.452 38.149 38.487 0.189 0.000 1.012 211 N HN 0.682 nan 8.380 nan 0.000 0.423 212 E N 0.541 120.773 120.200 0.052 0.000 2.077 212 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 212 E C 2.069 178.677 176.600 0.012 0.000 0.989 212 E CA 0.554 56.968 56.400 0.024 0.000 0.800 212 E CB -0.166 29.543 29.700 0.016 0.000 0.746 212 E HN 0.276 nan 8.360 nan 0.000 0.452 213 L N 0.637 121.867 121.223 0.011 0.000 2.013 213 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 213 L C 2.443 179.310 176.870 -0.005 0.000 1.073 213 L CA 1.158 55.998 54.840 0.000 0.000 0.753 213 L CB -0.383 41.674 42.059 -0.003 0.000 0.890 213 L HN 0.194 nan 8.230 nan 0.000 0.432 214 L N -1.404 119.818 121.223 -0.002 0.000 2.005 214 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 214 L C 2.514 179.373 176.870 -0.017 0.000 1.072 214 L CA 0.927 55.756 54.840 -0.017 0.000 0.744 214 L CB -0.608 41.434 42.059 -0.029 0.000 0.895 214 L HN 0.031 nan 8.230 nan 0.000 0.433 215 V N 0.518 120.426 119.914 -0.010 0.000 2.252 215 V HA -0.300 3.819 4.120 -0.000 0.000 0.249 215 V C 2.664 178.752 176.094 -0.009 0.000 1.056 215 V CA 2.185 64.480 62.300 -0.009 0.000 1.022 215 V CB -1.625 30.198 31.823 -0.001 0.000 0.641 215 V HN 0.621 nan 8.190 nan 0.000 0.445 216 G N -0.722 108.074 108.800 -0.007 0.000 2.507 216 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 216 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 216 G C 1.408 176.301 174.900 -0.011 0.000 1.119 216 G CA 1.270 46.365 45.100 -0.008 0.000 0.751 216 G HN 0.524 nan 8.290 nan 0.000 0.574 217 M N 0.351 119.942 119.600 -0.015 0.000 2.453 217 M HA 0.274 4.753 4.480 -0.000 0.000 0.239 217 M C 1.572 177.860 176.300 -0.021 0.000 1.151 217 M CA 0.501 55.790 55.300 -0.018 0.000 0.989 217 M CB 0.609 33.195 32.600 -0.023 0.000 1.548 217 M HN 0.305 nan 8.290 nan 0.000 0.479 218 G N 1.234 110.022 108.800 -0.019 0.000 2.147 218 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 218 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 218 G C -0.016 174.869 174.900 -0.025 0.000 1.005 218 G CA 0.187 45.275 45.100 -0.019 0.000 0.713 218 G HN 0.654 nan 8.290 nan 0.000 0.515 219 A N -0.814 121.989 122.820 -0.029 0.000 2.309 219 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 219 A C 0.202 177.762 177.584 -0.040 0.000 1.134 219 A CA -0.585 51.429 52.037 -0.038 0.000 0.866 219 A CB 0.942 19.913 19.000 -0.048 0.000 1.329 219 A HN 0.192 nan 8.150 nan 0.000 0.477 220 E N 1.506 121.676 120.200 -0.050 0.000 2.338 220 E HA 0.333 4.683 4.350 -0.000 0.000 0.272 220 E C -2.276 174.280 176.600 -0.074 0.000 1.029 220 E CA -1.599 54.769 56.400 -0.054 0.000 0.872 220 E CB 0.550 30.215 29.700 -0.058 0.000 1.015 220 E HN 0.389 nan 8.360 nan 0.000 0.417 221 P HA 0.190 nan 4.420 nan 0.000 0.276 221 P C 0.009 177.198 177.300 -0.185 0.000 1.244 221 P CA -0.513 62.537 63.100 -0.083 0.000 0.801 221 P CB 0.838 32.525 31.700 -0.022 0.000 1.006 222 I N 2.683 123.042 120.570 -0.352 0.000 2.556 222 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 222 I C 1.876 177.653 176.117 -0.567 0.000 1.114 222 I CA 0.474 61.362 61.300 -0.686 0.000 1.418 222 I CB -0.163 36.940 38.000 -1.494 0.000 1.394 222 I HN 0.499 nan 8.210 nan 0.000 0.552 223 D N 5.725 125.921 120.400 -0.341 0.000 2.116 223 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 223 D C 0.785 177.118 176.300 0.055 0.000 0.998 223 D CA 1.155 55.095 54.000 -0.100 0.000 0.836 223 D CB 0.213 40.990 40.800 -0.037 0.000 0.951 223 D HN 0.598 nan 8.370 nan 0.000 0.449 224 W N -0.658 120.669 121.300 0.044 0.000 2.518 224 W HA -0.347 4.312 4.660 -0.000 0.000 0.196 224 W C 0.577 177.287 176.519 0.318 0.000 0.669 224 W CA 0.397 57.827 57.345 0.142 0.000 0.790 224 W CB -1.286 28.256 29.460 0.136 0.000 1.078 224 W HN 0.212 nan 8.180 nan 0.000 0.399 225 R N 0.427 121.334 120.500 0.678 0.000 1.507 225 R HA -0.161 4.179 4.340 -0.000 0.000 0.404 225 R C -0.367 175.995 176.300 0.105 0.000 1.291 225 R CA 1.216 57.380 56.100 0.106 0.000 1.082 225 R CB -0.998 29.068 30.300 -0.391 0.000 3.235 225 R HN 0.876 nan 8.270 nan 0.000 0.491 226 L N 2.398 123.638 121.223 0.029 0.000 3.316 226 L HA 0.422 4.761 4.340 -0.000 0.000 0.300 226 L C -1.402 175.388 176.870 -0.134 0.000 1.128 226 L CA -0.452 54.340 54.840 -0.080 0.000 1.111 226 L CB -1.717 40.231 42.059 -0.184 0.000 1.687 226 L HN 0.456 nan 8.230 nan 0.000 0.594 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 227 P CB 0.000 31.664 31.700 -0.060 0.000 0.726