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 3lhs_1_A DATA FIRST_RESID 36 DATA SEQUENCE ASTISVKDEN GTVKVPKDAK RIVVLEYSFA DALAALDVKP VGIADDGKKK DATA SEQUENCE RIIKPVREKI GDYTSVGTRK QPNLEEISKL KPDLIIADSS RHKGINKELN DATA SEQUENCE KIAPTLSLKS FDGDYKQNIN SFKTIAKALN KEKEGEKRLA EHDKLINKYK DATA SEQUENCE DEIKFDRNQK VLPAVVAKAG LLAHPNYSYV GQFLNELGFK NALSDDVTKG DATA SEQUENCE LSKYLKGPYL QLDTEHLADL NPERMIIMTD HAKKDSAEFK KLQEDATWKK DATA SEQUENCE LNAVKNNRVD IVDRDVWARS RGLISSEEMA KELVELSKKE Q 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.578 177.584 -0.010 0.000 1.274 36 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 37 S N 1.281 116.975 115.700 -0.010 0.000 2.672 37 S HA 0.911 5.404 4.470 0.038 0.000 0.276 37 S C 0.318 174.909 174.600 -0.014 0.000 1.207 37 S CA 0.276 58.469 58.200 -0.012 0.000 1.002 37 S CB 1.487 64.681 63.200 -0.011 0.000 0.998 37 S HN 1.990 nan 8.310 nan 0.000 0.542 38 T N -1.580 112.965 114.554 -0.016 0.000 2.883 38 T HA 0.693 5.065 4.350 0.038 0.000 0.296 38 T C -0.675 174.013 174.700 -0.020 0.000 1.117 38 T CA -0.936 61.153 62.100 -0.019 0.000 1.006 38 T CB 0.664 69.520 68.868 -0.019 0.000 1.191 38 T HN 0.628 nan 8.240 nan 0.000 0.508 39 I N 1.807 122.362 120.570 -0.025 0.000 2.378 39 I HA 0.422 4.615 4.170 0.038 0.000 0.291 39 I C 0.311 176.411 176.117 -0.029 0.000 0.992 39 I CA -0.812 60.471 61.300 -0.027 0.000 1.154 39 I CB 1.936 39.916 38.000 -0.033 0.000 1.315 39 I HN 0.712 nan 8.210 nan 0.000 0.448 40 S N 6.713 122.397 115.700 -0.025 0.000 2.439 40 S HA 0.566 5.059 4.470 0.038 0.000 0.282 40 S C -0.410 174.174 174.600 -0.028 0.000 1.170 40 S CA -0.585 57.600 58.200 -0.024 0.000 1.054 40 S CB 0.290 63.479 63.200 -0.019 0.000 0.956 40 S HN 0.445 nan 8.310 nan 0.000 0.490 41 V N 2.989 122.884 119.914 -0.032 0.000 3.001 41 V HA 0.752 4.895 4.120 0.038 0.000 0.314 41 V C -0.999 175.077 176.094 -0.030 0.000 1.099 41 V CA -1.212 61.067 62.300 -0.035 0.000 0.989 41 V CB 1.863 33.657 31.823 -0.048 0.000 1.040 41 V HN 0.583 nan 8.190 nan 0.000 0.434 42 K N 2.852 123.237 120.400 -0.026 0.000 2.201 42 K HA 0.519 4.861 4.320 0.038 0.000 0.278 42 K C -0.582 176.004 176.600 -0.022 0.000 1.027 42 K CA -0.145 56.130 56.287 -0.019 0.000 0.909 42 K CB 1.587 34.080 32.500 -0.012 0.000 1.062 42 K HN 1.099 nan 8.250 nan 0.000 0.465 43 D N 0.258 120.646 120.400 -0.020 0.000 2.712 43 D HA 0.154 4.816 4.640 0.038 0.000 0.252 43 D C 0.417 176.716 176.300 -0.002 0.000 1.123 43 D CA -0.385 53.605 54.000 -0.017 0.000 1.109 43 D CB 0.452 41.233 40.800 -0.032 0.000 1.313 43 D HN 0.131 nan 8.370 nan 0.000 0.629 44 E N -0.741 119.465 120.200 0.008 0.000 2.418 44 E HA -0.007 4.366 4.350 0.038 0.000 0.197 44 E C 0.387 176.995 176.600 0.013 0.000 1.026 44 E CA 0.464 56.875 56.400 0.018 0.000 0.862 44 E CB -0.164 29.556 29.700 0.034 0.000 0.799 44 E HN 0.355 nan 8.360 nan 0.000 0.518 45 N N -0.091 118.613 118.700 0.007 0.000 2.203 45 N HA 0.129 4.892 4.740 0.038 0.000 0.207 45 N C 0.818 176.328 175.510 -0.000 0.000 1.130 45 N CA 0.761 53.813 53.050 0.005 0.000 0.861 45 N CB 1.712 40.202 38.487 0.005 0.000 1.005 45 N HN 0.165 nan 8.380 nan 0.000 0.507 46 G N -0.145 108.653 108.800 -0.003 0.000 2.358 46 G HA2 -0.198 3.784 3.960 0.038 0.000 0.198 46 G HA3 -0.198 3.784 3.960 0.038 0.000 0.198 46 G C -0.836 174.058 174.900 -0.010 0.000 1.220 46 G CA -0.671 44.426 45.100 -0.005 0.000 1.187 46 G HN 0.083 nan 8.290 nan 0.000 0.544 47 T N 0.609 115.156 114.554 -0.011 0.000 2.869 47 T HA 0.552 4.925 4.350 0.038 0.000 0.295 47 T C 0.017 174.706 174.700 -0.018 0.000 0.987 47 T CA 0.115 62.207 62.100 -0.015 0.000 1.109 47 T CB 1.462 70.322 68.868 -0.013 0.000 0.932 47 T HN 1.006 nan 8.240 nan 0.000 0.518 48 V N 4.204 124.104 119.914 -0.024 0.000 2.588 48 V HA 0.385 4.528 4.120 0.038 0.000 0.304 48 V C -0.141 175.936 176.094 -0.029 0.000 1.042 48 V CA -1.033 61.250 62.300 -0.028 0.000 0.877 48 V CB 2.025 33.826 31.823 -0.037 0.000 0.996 48 V HN 0.743 nan 8.190 nan 0.000 0.425 49 K N 3.471 123.855 120.400 -0.026 0.000 2.268 49 K HA 0.531 4.873 4.320 0.038 0.000 0.276 49 K C -0.922 175.661 176.600 -0.029 0.000 1.080 49 K CA -0.403 55.868 56.287 -0.025 0.000 0.910 49 K CB 1.646 34.134 32.500 -0.020 0.000 1.163 49 K HN 0.443 nan 8.250 nan 0.000 0.465 50 V N 5.711 125.605 119.914 -0.033 0.000 2.383 50 V HA 0.171 4.314 4.120 0.038 0.000 0.275 50 V C -2.115 173.961 176.094 -0.031 0.000 1.036 50 V CA -2.325 59.952 62.300 -0.037 0.000 0.889 50 V CB 0.967 32.761 31.823 -0.048 0.000 0.985 50 V HN 0.591 nan 8.190 nan 0.000 0.459 51 P HA 0.126 nan 4.420 nan 0.000 0.265 51 P C 0.519 177.804 177.300 -0.024 0.000 1.193 51 P CA -0.047 63.039 63.100 -0.023 0.000 0.765 51 P CB 0.558 32.246 31.700 -0.020 0.000 0.823 52 K N 1.672 122.060 120.400 -0.021 0.000 2.362 52 K HA -0.127 4.216 4.320 0.038 0.000 0.200 52 K C 0.751 177.341 176.600 -0.018 0.000 1.046 52 K CA 1.346 57.621 56.287 -0.020 0.000 0.952 52 K CB -0.190 32.299 32.500 -0.017 0.000 0.753 52 K HN 0.604 nan 8.250 nan 0.000 0.466 53 D N -0.055 120.335 120.400 -0.016 0.000 2.342 53 D HA 0.036 4.699 4.640 0.038 0.000 0.221 53 D C -0.050 176.242 176.300 -0.015 0.000 1.101 53 D CA -0.275 53.717 54.000 -0.013 0.000 0.837 53 D CB -0.064 40.730 40.800 -0.010 0.000 0.938 53 D HN -0.044 nan 8.370 nan 0.000 0.508 54 A N 0.640 123.448 122.820 -0.020 0.000 2.484 54 A HA 0.245 4.588 4.320 0.038 0.000 0.268 54 A C 0.927 178.500 177.584 -0.019 0.000 1.114 54 A CA -0.092 51.932 52.037 -0.021 0.000 0.780 54 A CB 0.262 19.244 19.000 -0.030 0.000 1.061 54 A HN 0.206 nan 8.150 nan 0.000 0.505 55 K N 1.507 121.899 120.400 -0.013 0.000 2.550 55 K HA 0.107 4.450 4.320 0.038 0.000 0.205 55 K C 0.092 176.691 176.600 -0.003 0.000 1.429 55 K CA 0.190 56.473 56.287 -0.007 0.000 0.997 55 K CB 0.672 33.170 32.500 -0.003 0.000 1.328 55 K HN 0.663 nan 8.250 nan 0.000 0.546 56 R N 2.019 122.517 120.500 -0.002 0.000 2.246 56 R HA 0.367 4.730 4.340 0.038 0.000 0.332 56 R C -0.799 175.500 176.300 -0.001 0.000 0.974 56 R CA -0.349 55.754 56.100 0.004 0.000 0.837 56 R CB 0.976 31.280 30.300 0.007 0.000 1.145 56 R HN -0.031 nan 8.270 nan 0.000 0.467 57 I N 3.279 123.851 120.570 0.002 0.000 2.474 57 I HA 0.365 4.558 4.170 0.038 0.000 0.294 57 I C 0.113 176.233 176.117 0.006 0.000 1.005 57 I CA -1.106 60.191 61.300 -0.006 0.000 1.113 57 I CB 1.803 39.795 38.000 -0.014 0.000 1.289 57 I HN 0.213 nan 8.210 nan 0.000 0.436 58 V N 6.031 125.945 119.914 -0.000 0.000 2.435 58 V HA 0.539 4.681 4.120 0.038 0.000 0.290 58 V C 0.030 176.133 176.094 0.016 0.000 1.030 58 V CA -0.693 61.614 62.300 0.011 0.000 0.881 58 V CB 2.172 33.998 31.823 0.004 0.000 0.983 58 V HN 0.582 nan 8.190 nan 0.000 0.445 59 V N 4.209 124.153 119.914 0.050 0.000 2.680 59 V HA 0.621 4.764 4.120 0.038 0.000 0.309 59 V C -0.132 176.055 176.094 0.155 0.000 1.052 59 V CA -0.601 61.779 62.300 0.132 0.000 0.908 59 V CB 1.917 33.856 31.823 0.193 0.000 1.001 59 V HN 0.672 nan 8.190 nan 0.000 0.431 60 L N 1.516 122.893 121.223 0.256 0.000 2.857 60 L HA 0.591 4.954 4.340 0.038 0.000 0.249 60 L C 0.443 177.436 176.870 0.204 0.000 1.172 60 L CA 0.267 55.207 54.840 0.167 0.000 0.980 60 L CB 0.190 42.214 42.059 -0.060 0.000 1.299 60 L HN 0.729 nan 8.230 nan 0.000 0.535 61 E N -1.333 118.940 120.200 0.123 0.000 2.413 61 E HA 0.221 4.594 4.350 0.038 0.000 0.277 61 E C -0.366 176.180 176.600 -0.091 0.000 0.958 61 E CA -0.566 55.701 56.400 -0.222 0.000 0.779 61 E CB 1.763 31.054 29.700 -0.681 0.000 1.278 61 E HN -0.142 nan 8.360 nan 0.000 0.456 62 Y N 0.464 120.644 120.300 -0.199 0.000 2.181 62 Y HA -0.210 4.359 4.550 0.031 0.000 0.288 62 Y C 2.423 178.232 175.900 -0.152 0.000 1.146 62 Y CA 1.553 59.566 58.100 -0.144 0.000 1.164 62 Y CB -1.213 37.175 38.460 -0.119 0.000 0.982 62 Y HN 0.446 nan 8.280 nan 0.000 0.515 63 S N 0.018 115.649 115.700 -0.115 0.000 2.400 63 S HA -0.200 4.292 4.470 0.038 0.000 0.232 63 S C 1.816 176.458 174.600 0.069 0.000 1.025 63 S CA 1.357 59.497 58.200 -0.099 0.000 0.993 63 S CB -1.103 61.976 63.200 -0.202 0.000 0.808 63 S HN 0.224 nan 8.310 nan 0.000 0.478 64 F N 2.528 122.524 119.950 0.077 0.000 2.259 64 F HA 0.357 4.908 4.527 0.040 0.000 0.298 64 F C 2.842 178.673 175.800 0.051 0.000 1.088 64 F CA -0.393 57.647 58.000 0.066 0.000 1.358 64 F CB -1.446 37.584 39.000 0.050 0.000 1.040 64 F HN 0.320 nan 8.300 nan 0.000 0.505 65 A N -0.022 122.916 122.820 0.197 0.000 1.902 65 A HA -0.229 4.114 4.320 0.038 0.000 0.217 65 A C 2.243 179.874 177.584 0.078 0.000 1.181 65 A CA 1.903 53.990 52.037 0.084 0.000 0.623 65 A CB -1.018 17.977 19.000 -0.008 0.000 0.818 65 A HN 0.413 nan 8.150 nan 0.000 0.443 66 D N 0.236 120.686 120.400 0.083 0.000 2.117 66 D HA -0.125 4.537 4.640 0.038 0.000 0.197 66 D C 2.078 178.460 176.300 0.137 0.000 0.987 66 D CA 1.490 55.533 54.000 0.071 0.000 0.829 66 D CB -0.129 40.693 40.800 0.036 0.000 0.961 66 D HN 0.327 nan 8.370 nan 0.000 0.460 67 A N 0.653 123.611 122.820 0.230 0.000 1.883 67 A HA -0.154 4.189 4.320 0.038 0.000 0.217 67 A C 2.361 180.110 177.584 0.275 0.000 1.186 67 A CA 1.160 53.439 52.037 0.403 0.000 0.624 67 A CB -0.813 18.439 19.000 0.421 0.000 0.822 67 A HN 0.296 nan 8.150 nan 0.000 0.444 68 L N -0.304 121.013 121.223 0.158 0.000 1.989 68 L HA -0.168 4.195 4.340 0.038 0.000 0.211 68 L C 3.053 179.980 176.870 0.094 0.000 1.071 68 L CA 2.115 57.010 54.840 0.091 0.000 0.749 68 L CB -0.961 41.133 42.059 0.058 0.000 0.890 68 L HN 0.400 nan 8.230 nan 0.000 0.431 69 A N -0.755 122.117 122.820 0.087 0.000 1.940 69 A HA -0.208 4.135 4.320 0.038 0.000 0.219 69 A C 2.458 180.095 177.584 0.089 0.000 1.176 69 A CA 1.914 53.992 52.037 0.069 0.000 0.631 69 A CB -1.007 18.021 19.000 0.048 0.000 0.814 69 A HN 0.420 nan 8.150 nan 0.000 0.446 70 A N -0.670 122.228 122.820 0.130 0.000 2.019 70 A HA 0.051 4.394 4.320 0.038 0.000 0.219 70 A C 1.833 179.522 177.584 0.174 0.000 1.164 70 A CA 1.353 53.480 52.037 0.150 0.000 0.644 70 A CB -0.441 18.669 19.000 0.183 0.000 0.805 70 A HN 0.481 nan 8.150 nan 0.000 0.449 71 L N -0.781 120.541 121.223 0.165 0.000 2.653 71 L HA 0.104 4.467 4.340 0.038 0.000 0.231 71 L C -0.330 176.576 176.870 0.060 0.000 1.153 71 L CA -0.064 54.836 54.840 0.100 0.000 0.933 71 L CB -0.163 41.920 42.059 0.041 0.000 1.175 71 L HN 0.242 nan 8.230 nan 0.000 0.473 72 D N 0.018 120.456 120.400 0.062 0.000 2.870 72 D HA -0.130 4.533 4.640 0.038 0.000 0.228 72 D C -0.401 175.919 176.300 0.034 0.000 1.147 72 D CA 0.486 54.512 54.000 0.044 0.000 0.757 72 D CB -1.306 39.517 40.800 0.038 0.000 1.091 72 D HN 0.051 nan 8.370 nan 0.000 0.429 73 V N 0.301 120.237 119.914 0.036 0.000 2.495 73 V HA 0.297 4.440 4.120 0.038 0.000 0.298 73 V C 0.501 176.614 176.094 0.031 0.000 1.031 73 V CA -0.751 61.565 62.300 0.026 0.000 0.871 73 V CB 2.373 34.206 31.823 0.016 0.000 0.988 73 V HN -0.085 nan 8.190 nan 0.000 0.432 74 K N 5.846 126.265 120.400 0.031 0.000 2.292 74 K HA 0.414 4.756 4.320 0.038 0.000 0.270 74 K C -2.594 174.028 176.600 0.035 0.000 1.062 74 K CA -1.613 54.697 56.287 0.037 0.000 0.916 74 K CB 1.225 33.754 32.500 0.048 0.000 1.166 74 K HN 0.409 nan 8.250 nan 0.000 0.458 75 P HA -0.098 nan 4.420 nan 0.000 0.267 75 P C 0.885 178.219 177.300 0.057 0.000 1.200 75 P CA -0.188 62.926 63.100 0.022 0.000 0.772 75 P CB 0.710 32.404 31.700 -0.010 0.000 0.855 76 V N 0.117 120.066 119.914 0.059 0.000 3.052 76 V HA 0.347 4.490 4.120 0.038 0.000 0.254 76 V C 0.762 176.929 176.094 0.122 0.000 1.100 76 V CA 1.239 63.589 62.300 0.085 0.000 1.112 76 V CB -0.753 31.102 31.823 0.053 0.000 0.738 76 V HN 0.635 nan 8.190 nan 0.000 0.469 77 G N -0.154 108.706 108.800 0.099 0.000 2.667 77 G HA2 0.743 4.726 3.960 0.038 0.000 0.298 77 G HA3 0.743 4.726 3.960 0.038 0.000 0.298 77 G C -1.502 173.439 174.900 0.069 0.000 1.377 77 G CA -0.739 44.438 45.100 0.128 0.000 0.964 77 G HN 0.212 nan 8.290 nan 0.000 0.493 78 I N 0.801 121.424 120.570 0.088 0.000 2.619 78 I HA 0.476 4.669 4.170 0.038 0.000 0.292 78 I C 0.352 176.520 176.117 0.086 0.000 1.100 78 I CA -1.156 60.134 61.300 -0.017 0.000 1.043 78 I CB 2.519 40.307 38.000 -0.353 0.000 1.239 78 I HN 0.613 nan 8.210 nan 0.000 0.420 79 A N 3.769 126.644 122.820 0.091 0.000 2.666 79 A HA 0.245 4.588 4.320 0.038 0.000 0.301 79 A C 0.347 178.052 177.584 0.202 0.000 1.470 79 A CA -0.234 51.874 52.037 0.118 0.000 1.159 79 A CB -0.601 18.448 19.000 0.082 0.000 1.116 79 A HN 0.753 nan 8.150 nan 0.000 0.548 80 D N 1.158 121.673 120.400 0.193 0.000 2.424 80 D HA 0.049 4.712 4.640 0.038 0.000 0.220 80 D C -0.192 176.225 176.300 0.195 0.000 1.150 80 D CA 0.010 54.128 54.000 0.196 0.000 0.831 80 D CB -0.108 40.784 40.800 0.153 0.000 0.981 80 D HN 0.456 nan 8.370 nan 0.000 0.500 81 D N -0.137 120.372 120.400 0.182 0.000 3.059 81 D HA -0.180 4.483 4.640 0.038 0.000 0.220 81 D C 1.285 177.644 176.300 0.099 0.000 1.169 81 D CA 1.285 55.366 54.000 0.134 0.000 0.902 81 D CB -1.520 39.380 40.800 0.166 0.000 1.116 81 D HN 0.618 nan 8.370 nan 0.000 0.417 82 G N 0.108 108.966 108.800 0.097 0.000 2.168 82 G HA2 -0.363 3.620 3.960 0.038 0.000 0.257 82 G HA3 -0.363 3.620 3.960 0.038 0.000 0.257 82 G C 0.159 175.098 174.900 0.066 0.000 0.997 82 G CA 0.882 46.025 45.100 0.072 0.000 0.708 82 G HN 0.460 nan 8.290 nan 0.000 0.520 83 K N -0.094 120.351 120.400 0.075 0.000 2.626 83 K HA 0.334 4.676 4.320 0.038 0.000 0.223 83 K C 1.177 177.801 176.600 0.040 0.000 0.992 83 K CA -0.723 55.599 56.287 0.058 0.000 1.024 83 K CB 1.208 33.748 32.500 0.066 0.000 1.225 83 K HN 0.068 nan 8.250 nan 0.000 0.498 84 K N 1.186 121.619 120.400 0.056 0.000 2.127 84 K HA -0.175 4.168 4.320 0.038 0.000 0.208 84 K C 1.145 177.755 176.600 0.017 0.000 1.047 84 K CA 1.342 57.675 56.287 0.075 0.000 0.927 84 K CB 0.175 32.712 32.500 0.062 0.000 0.716 84 K HN 0.245 nan 8.250 nan 0.000 0.450 85 K N 0.431 120.838 120.400 0.012 0.000 2.504 85 K HA -0.063 4.280 4.320 0.038 0.000 0.195 85 K C 1.666 178.238 176.600 -0.048 0.000 1.036 85 K CA 0.620 56.909 56.287 0.003 0.000 0.984 85 K CB -0.037 32.490 32.500 0.045 0.000 0.788 85 K HN 0.201 nan 8.250 nan 0.000 0.488 86 R N 0.486 120.915 120.500 -0.118 0.000 2.235 86 R HA 0.108 4.470 4.340 0.038 0.000 0.213 86 R C 0.655 176.663 176.300 -0.488 0.000 1.059 86 R CA 0.295 56.235 56.100 -0.267 0.000 0.997 86 R CB -0.099 30.002 30.300 -0.332 0.000 0.884 86 R HN 0.125 nan 8.270 nan 0.000 0.462 87 I N 2.030 122.373 120.570 -0.379 0.000 2.436 87 I HA 0.043 4.235 4.170 0.038 0.000 0.289 87 I C 0.716 176.745 176.117 -0.148 0.000 1.083 87 I CA -0.272 60.843 61.300 -0.307 0.000 1.372 87 I CB 0.706 38.574 38.000 -0.221 0.000 1.408 87 I HN 0.037 nan 8.210 nan 0.000 0.516 88 I N 6.972 127.472 120.570 -0.117 0.000 2.775 88 I HA -0.123 4.069 4.170 0.038 0.000 0.290 88 I C 1.744 177.845 176.117 -0.026 0.000 1.203 88 I CA 0.444 61.714 61.300 -0.051 0.000 1.433 88 I CB 0.554 38.532 38.000 -0.036 0.000 1.354 88 I HN 0.745 nan 8.210 nan 0.000 0.579 89 K N 7.311 127.708 120.400 -0.005 0.000 2.059 89 K HA -0.150 4.193 4.320 0.038 0.000 0.212 89 K C -1.014 175.594 176.600 0.012 0.000 1.050 89 K CA 2.074 58.365 56.287 0.008 0.000 0.927 89 K CB -0.839 31.671 32.500 0.017 0.000 0.714 89 K HN 0.528 nan 8.250 nan 0.000 0.447 90 P HA -0.103 nan 4.420 nan 0.000 0.218 90 P C 1.365 178.676 177.300 0.018 0.000 1.149 90 P CA 0.843 63.955 63.100 0.021 0.000 0.817 90 P CB 0.124 31.840 31.700 0.026 0.000 0.785 91 V N -0.069 119.850 119.914 0.007 0.000 2.307 91 V HA -0.204 3.939 4.120 0.038 0.000 0.245 91 V C 2.661 178.756 176.094 0.002 0.000 1.045 91 V CA 1.655 63.956 62.300 0.002 0.000 1.024 91 V CB -0.931 30.883 31.823 -0.016 0.000 0.651 91 V HN 0.036 nan 8.190 nan 0.000 0.449 92 R N 0.046 120.545 120.500 -0.002 0.000 2.096 92 R HA -0.231 4.132 4.340 0.038 0.000 0.240 92 R C 2.318 178.648 176.300 0.049 0.000 1.139 92 R CA 2.276 58.391 56.100 0.024 0.000 0.952 92 R CB -0.224 30.091 30.300 0.025 0.000 0.854 92 R HN 0.627 nan 8.270 nan 0.000 0.436 93 E N -0.151 120.070 120.200 0.036 0.000 2.106 93 E HA -0.201 4.172 4.350 0.038 0.000 0.192 93 E C 2.000 178.624 176.600 0.040 0.000 0.984 93 E CA 1.011 57.434 56.400 0.038 0.000 0.806 93 E CB 0.020 29.738 29.700 0.030 0.000 0.750 93 E HN 0.273 nan 8.360 nan 0.000 0.458 94 K N 1.019 121.441 120.400 0.036 0.000 2.057 94 K HA -0.118 4.225 4.320 0.038 0.000 0.206 94 K C 2.033 178.660 176.600 0.044 0.000 1.050 94 K CA 0.950 57.260 56.287 0.037 0.000 0.935 94 K CB 0.010 32.531 32.500 0.035 0.000 0.715 94 K HN 0.040 nan 8.250 nan 0.000 0.439 95 I N 0.439 121.038 120.570 0.048 0.000 2.252 95 I HA -0.130 4.063 4.170 0.038 0.000 0.245 95 I C 1.512 177.685 176.117 0.094 0.000 1.102 95 I CA 0.917 62.254 61.300 0.062 0.000 1.385 95 I CB -0.644 37.381 38.000 0.041 0.000 1.064 95 I HN 0.560 nan 8.210 nan 0.000 0.414 96 G N 0.885 109.746 108.800 0.103 0.000 2.552 96 G HA2 -0.319 3.664 3.960 0.038 0.000 0.265 96 G HA3 -0.319 3.664 3.960 0.038 0.000 0.265 96 G C -0.196 174.793 174.900 0.148 0.000 1.234 96 G CA 0.081 45.239 45.100 0.097 0.000 0.944 96 G HN 0.335 nan 8.290 nan 0.000 0.568 97 D N 0.694 121.141 120.400 0.078 0.000 2.399 97 D HA 0.533 5.196 4.640 0.038 0.000 0.241 97 D C 0.228 176.595 176.300 0.111 0.000 1.133 97 D CA 1.051 55.062 54.000 0.017 0.000 0.890 97 D CB 0.291 41.081 40.800 -0.017 0.000 1.201 97 D HN 0.806 nan 8.370 nan 0.000 0.432 98 Y N -1.768 118.536 120.300 0.006 0.000 2.725 98 Y HA 0.504 5.073 4.550 0.032 0.000 0.333 98 Y C -1.082 174.823 175.900 0.008 0.000 1.242 98 Y CA -1.130 56.976 58.100 0.009 0.000 1.059 98 Y CB 0.738 39.206 38.460 0.013 0.000 1.306 98 Y HN 0.081 nan 8.280 nan 0.000 0.454 99 T N 1.888 116.533 114.554 0.151 0.000 2.767 99 T HA 0.384 4.757 4.350 0.038 0.000 0.284 99 T C -0.342 174.488 174.700 0.216 0.000 0.973 99 T CA -0.601 61.536 62.100 0.062 0.000 0.996 99 T CB 1.121 70.023 68.868 0.057 0.000 0.927 99 T HN 0.750 nan 8.240 nan 0.000 0.456 100 S N 1.920 117.688 115.700 0.114 0.000 2.549 100 S HA 0.179 4.672 4.470 0.038 0.000 0.279 100 S C 1.048 175.719 174.600 0.118 0.000 1.321 100 S CA -0.721 57.597 58.200 0.197 0.000 1.054 100 S CB 0.160 63.430 63.200 0.118 0.000 0.899 100 S HN 0.665 nan 8.310 nan 0.000 0.497 101 V N 2.535 122.518 119.914 0.115 0.000 3.121 101 V HA 0.686 4.829 4.120 0.038 0.000 0.344 101 V C 0.937 177.063 176.094 0.053 0.000 1.390 101 V CA 0.417 62.755 62.300 0.064 0.000 1.177 101 V CB -1.101 30.748 31.823 0.043 0.000 1.163 101 V HN 1.372 nan 8.190 nan 0.000 0.484 102 G N 1.345 110.187 108.800 0.070 0.000 2.508 102 G HA2 -0.096 3.887 3.960 0.038 0.000 0.220 102 G HA3 -0.096 3.887 3.960 0.038 0.000 0.220 102 G C 0.026 174.968 174.900 0.070 0.000 1.287 102 G CA 0.075 45.211 45.100 0.059 0.000 0.916 102 G HN 1.561 nan 8.290 nan 0.000 0.574 103 T N -1.360 113.226 114.554 0.053 0.000 2.904 103 T HA 0.588 4.960 4.350 0.038 0.000 0.290 103 T C 1.523 176.254 174.700 0.051 0.000 1.018 103 T CA 0.567 62.699 62.100 0.053 0.000 1.075 103 T CB 1.561 70.447 68.868 0.031 0.000 0.986 103 T HN 0.766 nan 8.240 nan 0.000 0.523 104 R N 0.618 121.138 120.500 0.034 0.000 2.092 104 R HA -0.036 4.327 4.340 0.038 0.000 0.231 104 R C 2.489 178.827 176.300 0.063 0.000 1.119 104 R CA 1.391 57.514 56.100 0.039 0.000 0.970 104 R CB -0.236 29.993 30.300 -0.120 0.000 0.864 104 R HN 0.730 nan 8.270 nan 0.000 0.440 105 K N 0.889 121.269 120.400 -0.034 0.000 2.057 105 K HA -0.136 4.207 4.320 0.038 0.000 0.206 105 K C 0.332 176.948 176.600 0.027 0.000 1.050 105 K CA 1.339 57.593 56.287 -0.054 0.000 0.935 105 K CB 0.305 32.763 32.500 -0.069 0.000 0.715 105 K HN 0.103 nan 8.250 nan 0.000 0.439 106 Q N 0.858 120.679 119.800 0.035 0.000 3.300 106 Q HA 0.276 4.639 4.340 0.038 0.000 0.271 106 Q C -2.579 173.435 176.000 0.023 0.000 0.926 106 Q CA -1.976 53.847 55.803 0.033 0.000 0.788 106 Q CB 1.990 30.738 28.738 0.017 0.000 1.385 106 Q HN 0.113 nan 8.270 nan 0.000 0.424 107 P HA -0.079 nan 4.420 nan 0.000 0.267 107 P C -0.429 176.862 177.300 -0.014 0.000 1.200 107 P CA -0.143 62.944 63.100 -0.021 0.000 0.772 107 P CB 0.583 32.219 31.700 -0.107 0.000 0.855 108 N N 2.515 121.212 118.700 -0.004 0.000 2.439 108 N HA 0.042 4.805 4.740 0.038 0.000 0.243 108 N C 0.555 176.060 175.510 -0.007 0.000 1.088 108 N CA 0.057 53.107 53.050 -0.000 0.000 0.940 108 N CB -0.113 38.380 38.487 0.010 0.000 1.180 108 N HN 0.168 nan 8.380 nan 0.000 0.505 109 L N 3.111 124.327 121.223 -0.011 0.000 2.291 109 L HA 0.008 4.371 4.340 0.038 0.000 0.214 109 L C 2.188 179.053 176.870 -0.008 0.000 1.120 109 L CA 1.056 55.887 54.840 -0.015 0.000 0.799 109 L CB -0.376 41.674 42.059 -0.015 0.000 0.925 109 L HN 0.644 nan 8.230 nan 0.000 0.446 110 E N -0.338 119.860 120.200 -0.003 0.000 2.072 110 E HA -0.272 4.100 4.350 0.038 0.000 0.191 110 E C 2.030 178.630 176.600 0.001 0.000 0.985 110 E CA 1.064 57.464 56.400 -0.001 0.000 0.801 110 E CB 0.184 29.885 29.700 0.001 0.000 0.750 110 E HN 0.391 nan 8.360 nan 0.000 0.452 111 E N 0.715 120.917 120.200 0.004 0.000 2.072 111 E HA -0.130 4.243 4.350 0.038 0.000 0.190 111 E C 1.902 178.507 176.600 0.008 0.000 0.982 111 E CA 1.142 57.547 56.400 0.009 0.000 0.803 111 E CB -0.237 29.472 29.700 0.016 0.000 0.755 111 E HN 0.380 nan 8.360 nan 0.000 0.453 112 I N 0.091 120.662 120.570 0.003 0.000 2.163 112 I HA -0.306 3.887 4.170 0.038 0.000 0.243 112 I C 2.537 178.652 176.117 -0.002 0.000 1.085 112 I CA 1.478 62.777 61.300 -0.002 0.000 1.347 112 I CB -0.560 37.431 38.000 -0.016 0.000 1.044 112 I HN 0.145 nan 8.210 nan 0.000 0.408 113 S N 0.631 116.329 115.700 -0.004 0.000 2.368 113 S HA -0.265 4.228 4.470 0.038 0.000 0.225 113 S C 2.141 176.741 174.600 -0.000 0.000 1.030 113 S CA 1.777 59.975 58.200 -0.004 0.000 0.999 113 S CB -0.227 62.970 63.200 -0.004 0.000 0.844 113 S HN 0.350 nan 8.310 nan 0.000 0.459 114 K N 0.310 120.712 120.400 0.002 0.000 2.147 114 K HA 0.008 4.351 4.320 0.038 0.000 0.205 114 K C 1.888 178.491 176.600 0.006 0.000 1.049 114 K CA 1.189 57.478 56.287 0.003 0.000 0.936 114 K CB -0.224 32.279 32.500 0.004 0.000 0.722 114 K HN 0.410 nan 8.250 nan 0.000 0.446 115 L N 1.009 122.237 121.223 0.008 0.000 2.465 115 L HA -0.053 4.310 4.340 0.038 0.000 0.224 115 L C 0.167 177.042 176.870 0.007 0.000 1.145 115 L CA 0.419 55.267 54.840 0.012 0.000 0.834 115 L CB -0.140 41.930 42.059 0.019 0.000 0.944 115 L HN 0.158 nan 8.230 nan 0.000 0.451 116 K N -0.924 119.478 120.400 0.003 0.000 3.156 116 K HA -0.155 4.188 4.320 0.038 0.000 0.266 116 K C -2.162 174.437 176.600 -0.001 0.000 0.966 116 K CA 0.265 56.552 56.287 -0.000 0.000 0.719 116 K CB -1.978 30.523 32.500 0.000 0.000 1.333 116 K HN 0.314 nan 8.250 nan 0.000 0.468 117 P HA 0.103 nan 4.420 nan 0.000 0.272 117 P C 0.412 177.706 177.300 -0.009 0.000 1.230 117 P CA -0.136 62.962 63.100 -0.004 0.000 0.788 117 P CB 0.659 32.356 31.700 -0.006 0.000 0.949 118 D N -0.091 120.303 120.400 -0.011 0.000 2.234 118 D HA 0.062 4.725 4.640 0.038 0.000 0.205 118 D C 0.529 176.815 176.300 -0.023 0.000 0.962 118 D CA 1.236 55.226 54.000 -0.016 0.000 0.855 118 D CB 0.063 40.854 40.800 -0.015 0.000 0.951 118 D HN 0.155 nan 8.370 nan 0.000 0.500 119 L N -0.008 121.198 121.223 -0.027 0.000 2.545 119 L HA 0.395 4.758 4.340 0.038 0.000 0.258 119 L C -1.908 174.937 176.870 -0.043 0.000 0.942 119 L CA -0.571 54.245 54.840 -0.040 0.000 0.855 119 L CB 2.232 44.261 42.059 -0.049 0.000 1.374 119 L HN -0.252 nan 8.230 nan 0.000 0.411 120 I N 4.880 125.418 120.570 -0.054 0.000 2.509 120 I HA 0.507 4.699 4.170 0.038 0.000 0.293 120 I C -0.730 175.331 176.117 -0.095 0.000 1.020 120 I CA -0.503 60.763 61.300 -0.058 0.000 1.088 120 I CB 1.922 39.892 38.000 -0.050 0.000 1.267 120 I HN 0.416 nan 8.210 nan 0.000 0.430 121 I N 5.557 126.058 120.570 -0.115 0.000 2.354 121 I HA 0.615 4.807 4.170 0.038 0.000 0.286 121 I C 0.069 176.108 176.117 -0.130 0.000 1.007 121 I CA -0.345 60.798 61.300 -0.261 0.000 1.167 121 I CB 1.466 39.184 38.000 -0.470 0.000 1.320 121 I HN 0.597 nan 8.210 nan 0.000 0.458 122 A N 5.150 127.937 122.820 -0.055 0.000 2.330 122 A HA 0.460 4.803 4.320 0.038 0.000 0.329 122 A C -0.821 177.028 177.584 0.443 0.000 1.135 122 A CA -0.629 51.544 52.037 0.227 0.000 0.817 122 A CB 1.374 20.446 19.000 0.119 0.000 1.269 122 A HN 0.695 nan 8.150 nan 0.000 0.469 123 D N 0.875 121.693 120.400 0.697 0.000 2.264 123 D HA 0.183 4.846 4.640 0.038 0.000 0.250 123 D C 1.292 177.704 176.300 0.187 0.000 1.113 123 D CA 0.544 54.783 54.000 0.398 0.000 0.871 123 D CB 1.300 42.144 40.800 0.074 0.000 1.167 123 D HN 0.493 nan 8.370 nan 0.000 0.447 124 S N 1.943 117.747 115.700 0.174 0.000 2.474 124 S HA -0.134 4.359 4.470 0.038 0.000 0.235 124 S C 1.685 176.325 174.600 0.065 0.000 0.997 124 S CA 0.867 59.130 58.200 0.106 0.000 0.949 124 S CB 0.241 63.500 63.200 0.098 0.000 0.766 124 S HN 0.353 nan 8.310 nan 0.000 0.517 125 S N 1.569 117.304 115.700 0.058 0.000 2.444 125 S HA 0.178 4.671 4.470 0.038 0.000 0.223 125 S C 2.017 176.580 174.600 -0.061 0.000 1.054 125 S CA -0.143 58.088 58.200 0.052 0.000 0.947 125 S CB -0.214 63.093 63.200 0.178 0.000 0.850 125 S HN 0.554 nan 8.310 nan 0.000 0.527 126 R N -0.345 120.000 120.500 -0.258 0.000 2.148 126 R HA 0.059 4.422 4.340 0.038 0.000 0.223 126 R C 0.773 176.806 176.300 -0.446 0.000 1.088 126 R CA 1.322 57.098 56.100 -0.540 0.000 0.985 126 R CB -0.257 29.407 30.300 -1.060 0.000 0.880 126 R HN 0.594 nan 8.270 nan 0.000 0.451 127 H N -0.687 118.383 119.070 -0.001 0.000 2.512 127 H HA 0.236 4.814 4.556 0.035 0.000 0.276 127 H C 0.884 176.217 175.328 0.010 0.000 1.126 127 H CA -0.364 55.685 56.048 0.003 0.000 1.060 127 H CB 0.661 30.434 29.762 0.019 0.000 1.646 127 H HN 0.010 nan 8.280 nan 0.000 0.571 128 K N 0.512 120.956 120.400 0.073 0.000 2.063 128 K HA -0.102 4.241 4.320 0.038 0.000 0.208 128 K C 2.318 178.947 176.600 0.049 0.000 1.048 128 K CA 1.315 57.634 56.287 0.054 0.000 0.928 128 K CB -0.087 32.431 32.500 0.030 0.000 0.713 128 K HN 0.368 nan 8.250 nan 0.000 0.442 129 G N 2.025 110.853 108.800 0.047 0.000 2.422 129 G HA2 -0.193 3.790 3.960 0.038 0.000 0.218 129 G HA3 -0.193 3.790 3.960 0.038 0.000 0.218 129 G C 1.484 176.407 174.900 0.039 0.000 1.140 129 G CA 0.830 45.952 45.100 0.036 0.000 0.775 129 G HN 0.446 nan 8.290 nan 0.000 0.545 130 I N -2.227 118.377 120.570 0.057 0.000 3.793 130 I HA 0.196 4.389 4.170 0.038 0.000 0.315 130 I C 1.792 177.925 176.117 0.026 0.000 1.275 130 I CA 0.139 61.460 61.300 0.036 0.000 1.214 130 I CB -0.154 37.862 38.000 0.025 0.000 1.018 130 I HN 0.017 nan 8.210 nan 0.000 0.439 131 N N 2.997 121.720 118.700 0.039 0.000 2.104 131 N HA -0.287 4.475 4.740 0.038 0.000 0.190 131 N C 1.893 177.410 175.510 0.012 0.000 1.024 131 N CA 1.757 54.824 53.050 0.028 0.000 0.853 131 N CB -0.018 38.490 38.487 0.035 0.000 1.008 131 N HN 0.528 nan 8.380 nan 0.000 0.424 132 K N 0.871 121.277 120.400 0.011 0.000 2.057 132 K HA -0.154 4.189 4.320 0.038 0.000 0.207 132 K C 1.716 178.316 176.600 0.001 0.000 1.049 132 K CA 1.504 57.794 56.287 0.005 0.000 0.931 132 K CB 0.001 32.504 32.500 0.005 0.000 0.714 132 K HN 0.255 nan 8.250 nan 0.000 0.440 133 E N 0.627 120.827 120.200 0.001 0.000 2.072 133 E HA -0.145 4.227 4.350 0.038 0.000 0.191 133 E C 2.093 178.687 176.600 -0.010 0.000 0.985 133 E CA 1.129 57.526 56.400 -0.004 0.000 0.801 133 E CB -0.037 29.661 29.700 -0.003 0.000 0.750 133 E HN 0.280 nan 8.360 nan 0.000 0.452 134 L N 0.945 122.161 121.223 -0.013 0.000 2.083 134 L HA -0.212 4.151 4.340 0.038 0.000 0.209 134 L C 1.988 178.847 176.870 -0.018 0.000 1.083 134 L CA 1.228 56.055 54.840 -0.022 0.000 0.752 134 L CB -0.518 41.524 42.059 -0.029 0.000 0.899 134 L HN 0.197 nan 8.230 nan 0.000 0.433 135 N N -0.323 118.369 118.700 -0.012 0.000 2.149 135 N HA -0.182 4.580 4.740 0.038 0.000 0.188 135 N C 1.622 177.125 175.510 -0.012 0.000 1.019 135 N CA 0.797 53.840 53.050 -0.012 0.000 0.857 135 N CB 0.070 38.553 38.487 -0.008 0.000 0.997 135 N HN 0.210 nan 8.380 nan 0.000 0.426 136 K N 0.780 121.174 120.400 -0.010 0.000 2.211 136 K HA -0.017 4.326 4.320 0.038 0.000 0.203 136 K C 1.756 178.351 176.600 -0.010 0.000 1.050 136 K CA 0.688 56.970 56.287 -0.009 0.000 0.945 136 K CB -0.134 32.362 32.500 -0.007 0.000 0.732 136 K HN 0.372 nan 8.250 nan 0.000 0.451 137 I N 0.147 120.710 120.570 -0.012 0.000 2.339 137 I HA -0.080 4.113 4.170 0.038 0.000 0.245 137 I C 0.895 177.003 176.117 -0.014 0.000 1.096 137 I CA 0.392 61.684 61.300 -0.013 0.000 1.408 137 I CB 0.128 38.119 38.000 -0.015 0.000 1.092 137 I HN -0.027 nan 8.210 nan 0.000 0.423 138 A N -0.577 122.233 122.820 -0.018 0.000 2.586 138 A HA 0.568 4.911 4.320 0.038 0.000 0.291 138 A C -2.757 174.813 177.584 -0.024 0.000 1.062 138 A CA -1.036 50.990 52.037 -0.020 0.000 0.666 138 A CB 0.299 19.287 19.000 -0.021 0.000 1.281 138 A HN -0.219 nan 8.150 nan 0.000 0.421 139 P HA 0.234 nan 4.420 nan 0.000 0.262 139 P C -0.468 176.809 177.300 -0.039 0.000 1.182 139 P CA 0.874 63.956 63.100 -0.030 0.000 0.761 139 P CB 0.459 32.140 31.700 -0.032 0.000 0.795 140 T N 4.259 118.789 114.554 -0.040 0.000 2.841 140 T HA 0.453 4.826 4.350 0.038 0.000 0.285 140 T C -0.233 174.433 174.700 -0.057 0.000 0.991 140 T CA -0.504 61.567 62.100 -0.048 0.000 0.966 140 T CB 0.480 69.328 68.868 -0.034 0.000 0.962 140 T HN 0.130 nan 8.240 nan 0.000 0.438 141 L N 2.500 123.669 121.223 -0.090 0.000 2.289 141 L HA 0.596 4.958 4.340 0.038 0.000 0.285 141 L C 0.484 177.291 176.870 -0.105 0.000 1.049 141 L CA -0.607 54.167 54.840 -0.109 0.000 0.804 141 L CB 1.571 43.530 42.059 -0.166 0.000 1.195 141 L HN 0.549 nan 8.230 nan 0.000 0.428 142 S N 5.074 120.741 115.700 -0.055 0.000 2.520 142 S HA 0.693 5.186 4.470 0.038 0.000 0.324 142 S C -0.697 173.911 174.600 0.013 0.000 1.069 142 S CA -0.530 57.671 58.200 0.002 0.000 1.121 142 S CB 0.124 63.342 63.200 0.030 0.000 0.971 142 S HN 0.446 nan 8.310 nan 0.000 0.463 143 L N 3.731 124.983 121.223 0.048 0.000 2.333 143 L HA 0.581 4.944 4.340 0.038 0.000 0.263 143 L C -0.133 176.906 176.870 0.280 0.000 1.014 143 L CA -1.153 53.748 54.840 0.101 0.000 0.820 143 L CB 1.980 44.023 42.059 -0.028 0.000 1.352 143 L HN 0.439 nan 8.230 nan 0.000 0.421 144 K N 0.390 120.925 120.400 0.224 0.000 2.350 144 K HA 0.233 4.576 4.320 0.038 0.000 0.279 144 K C 0.152 176.902 176.600 0.250 0.000 1.027 144 K CA 0.049 56.461 56.287 0.209 0.000 0.969 144 K CB 1.364 33.948 32.500 0.140 0.000 0.954 144 K HN 0.623 nan 8.250 nan 0.000 0.474 145 S N 2.294 118.082 115.700 0.148 0.000 4.736 145 S HA -0.016 4.477 4.470 0.038 0.000 0.170 145 S C 1.142 175.761 174.600 0.031 0.000 1.074 145 S CA -0.415 57.783 58.200 -0.004 0.000 1.250 145 S CB -0.654 62.334 63.200 -0.353 0.000 1.772 145 S HN 0.608 nan 8.310 nan 0.000 0.633 146 F N 4.043 123.916 119.950 -0.130 0.000 2.120 146 F HA -0.035 4.516 4.527 0.039 0.000 0.300 146 F C 1.410 177.184 175.800 -0.042 0.000 1.095 146 F CA 2.520 60.453 58.000 -0.112 0.000 1.249 146 F CB -0.118 38.794 39.000 -0.147 0.000 0.995 146 F HN 0.507 nan 8.300 nan 0.000 0.480 147 D N -0.789 119.581 120.400 -0.050 0.000 2.463 147 D HA 0.206 4.868 4.640 0.038 0.000 0.224 147 D C 0.642 176.935 176.300 -0.012 0.000 1.174 147 D CA 0.140 54.062 54.000 -0.131 0.000 0.829 147 D CB -0.647 40.102 40.800 -0.085 0.000 0.993 147 D HN 0.211 nan 8.370 nan 0.000 0.497 148 G N 0.474 109.305 108.800 0.051 0.000 2.389 148 G HA2 0.453 4.436 3.960 0.038 0.000 0.317 148 G HA3 0.453 4.436 3.960 0.038 0.000 0.317 148 G C -0.120 174.904 174.900 0.206 0.000 1.137 148 G CA -0.603 44.568 45.100 0.119 0.000 0.870 148 G HN 0.200 nan 8.290 nan 0.000 0.496 149 D N -0.241 120.278 120.400 0.199 0.000 2.440 149 D HA 0.035 4.698 4.640 0.038 0.000 0.269 149 D C 1.258 177.695 176.300 0.227 0.000 1.249 149 D CA -0.678 53.464 54.000 0.237 0.000 1.055 149 D CB 0.213 41.118 40.800 0.175 0.000 1.104 149 D HN 0.300 nan 8.370 nan 0.000 0.561 150 Y N 0.087 120.296 120.300 -0.152 0.000 2.145 150 Y HA -0.114 4.458 4.550 0.037 0.000 0.286 150 Y C 2.061 177.953 175.900 -0.013 0.000 1.145 150 Y CA 1.992 59.890 58.100 -0.338 0.000 1.148 150 Y CB -0.070 38.131 38.460 -0.430 0.000 0.981 150 Y HN 0.267 nan 8.280 nan 0.000 0.507 151 K N -0.259 120.125 120.400 -0.026 0.000 2.148 151 K HA -0.181 4.162 4.320 0.038 0.000 0.204 151 K C 2.099 178.683 176.600 -0.026 0.000 1.050 151 K CA 1.631 57.875 56.287 -0.071 0.000 0.942 151 K CB -0.168 32.359 32.500 0.045 0.000 0.724 151 K HN 0.499 nan 8.250 nan 0.000 0.446 152 Q N 0.379 120.205 119.800 0.043 0.000 2.119 152 Q HA -0.063 4.300 4.340 0.038 0.000 0.201 152 Q C 1.826 177.883 176.000 0.094 0.000 0.972 152 Q CA 0.884 56.731 55.803 0.073 0.000 0.847 152 Q CB 0.006 28.801 28.738 0.095 0.000 0.903 152 Q HN 0.325 nan 8.270 nan 0.000 0.433 153 N N 0.612 119.382 118.700 0.117 0.000 2.188 153 N HA -0.103 4.660 4.740 0.038 0.000 0.184 153 N C 1.827 177.390 175.510 0.088 0.000 1.018 153 N CA 0.998 54.137 53.050 0.148 0.000 0.858 153 N CB 0.005 38.646 38.487 0.256 0.000 0.989 153 N HN 0.254 nan 8.380 nan 0.000 0.426 154 I N 1.191 121.730 120.570 -0.051 0.000 2.286 154 I HA -0.249 3.944 4.170 0.038 0.000 0.248 154 I C 2.142 178.321 176.117 0.104 0.000 1.115 154 I CA 0.857 62.129 61.300 -0.047 0.000 1.392 154 I CB -0.266 37.603 38.000 -0.218 0.000 1.065 154 I HN 0.122 nan 8.210 nan 0.000 0.418 155 N N 0.585 119.325 118.700 0.067 0.000 2.120 155 N HA -0.181 4.582 4.740 0.038 0.000 0.188 155 N C 1.879 177.447 175.510 0.097 0.000 1.024 155 N CA 1.759 54.856 53.050 0.079 0.000 0.852 155 N CB 0.032 38.553 38.487 0.055 0.000 1.003 155 N HN 0.112 nan 8.380 nan 0.000 0.424 156 S N -0.401 115.378 115.700 0.131 0.000 2.370 156 S HA -0.145 4.348 4.470 0.038 0.000 0.226 156 S C 1.573 176.254 174.600 0.135 0.000 1.033 156 S CA 1.098 59.385 58.200 0.145 0.000 1.011 156 S CB -0.625 62.734 63.200 0.265 0.000 0.852 156 S HN 0.507 nan 8.310 nan 0.000 0.457 157 F N 2.533 122.514 119.950 0.051 0.000 2.126 157 F HA -0.169 4.380 4.527 0.037 0.000 0.299 157 F C 1.990 177.791 175.800 0.002 0.000 1.096 157 F CA 1.545 59.560 58.000 0.026 0.000 1.255 157 F CB -0.277 38.719 39.000 -0.008 0.000 0.997 157 F HN 0.049 nan 8.300 nan 0.000 0.479 158 K N -0.576 119.820 120.400 -0.006 0.000 2.097 158 K HA -0.130 4.213 4.320 0.038 0.000 0.206 158 K C 1.969 178.476 176.600 -0.155 0.000 1.049 158 K CA 1.880 58.104 56.287 -0.105 0.000 0.933 158 K CB -0.561 31.959 32.500 0.033 0.000 0.717 158 K HN 0.267 nan 8.250 nan 0.000 0.442 159 T N 1.690 116.186 114.554 -0.097 0.000 2.777 159 T HA -0.065 4.307 4.350 0.038 0.000 0.266 159 T C 1.903 176.512 174.700 -0.152 0.000 1.040 159 T CA 0.994 63.035 62.100 -0.098 0.000 1.141 159 T CB -0.151 68.679 68.868 -0.063 0.000 0.868 159 T HN 0.128 nan 8.240 nan 0.000 0.444 160 I N 1.401 121.852 120.570 -0.198 0.000 2.179 160 I HA -0.191 4.001 4.170 0.038 0.000 0.242 160 I C 2.939 178.900 176.117 -0.260 0.000 1.088 160 I CA 1.139 62.306 61.300 -0.222 0.000 1.357 160 I CB -0.507 37.367 38.000 -0.210 0.000 1.051 160 I HN 0.190 nan 8.210 nan 0.000 0.409 161 A N 0.722 123.299 122.820 -0.405 0.000 1.908 161 A HA -0.284 4.058 4.320 0.038 0.000 0.218 161 A C 2.403 179.871 177.584 -0.194 0.000 1.181 161 A CA 2.082 53.906 52.037 -0.354 0.000 0.627 161 A CB -0.581 18.132 19.000 -0.479 0.000 0.818 161 A HN 0.372 nan 8.150 nan 0.000 0.445 162 K N -0.377 119.925 120.400 -0.162 0.000 2.057 162 K HA -0.082 4.261 4.320 0.038 0.000 0.207 162 K C 2.123 178.670 176.600 -0.089 0.000 1.049 162 K CA 1.223 57.449 56.287 -0.101 0.000 0.931 162 K CB -0.345 32.107 32.500 -0.080 0.000 0.714 162 K HN 0.359 nan 8.250 nan 0.000 0.440 163 A N 0.989 123.748 122.820 -0.101 0.000 1.972 163 A HA -0.087 4.255 4.320 0.038 0.000 0.219 163 A C 1.792 179.331 177.584 -0.077 0.000 1.169 163 A CA 1.158 53.144 52.037 -0.086 0.000 0.635 163 A CB -0.338 18.603 19.000 -0.099 0.000 0.810 163 A HN 0.352 nan 8.150 nan 0.000 0.446 164 L N -1.129 120.042 121.223 -0.087 0.000 2.653 164 L HA 0.117 4.479 4.340 0.038 0.000 0.231 164 L C 0.719 177.555 176.870 -0.057 0.000 1.153 164 L CA 0.203 55.001 54.840 -0.070 0.000 0.933 164 L CB -0.368 41.645 42.059 -0.076 0.000 1.175 164 L HN 0.523 nan 8.230 nan 0.000 0.473 165 N N 1.866 120.532 118.700 -0.056 0.000 2.735 165 N HA -0.227 4.535 4.740 0.038 0.000 0.248 165 N C 0.056 175.542 175.510 -0.041 0.000 1.083 165 N CA 0.907 53.932 53.050 -0.042 0.000 0.703 165 N CB -0.830 37.639 38.487 -0.030 0.000 1.005 165 N HN 0.377 nan 8.380 nan 0.000 0.550 166 K N -0.234 120.131 120.400 -0.058 0.000 2.934 166 K HA 0.138 4.480 4.320 0.038 0.000 0.210 166 K C 0.802 177.366 176.600 -0.059 0.000 1.122 166 K CA -0.232 56.024 56.287 -0.051 0.000 1.033 166 K CB 0.520 32.984 32.500 -0.059 0.000 0.779 166 K HN 0.313 nan 8.250 nan 0.000 0.459 167 E N 2.010 122.180 120.200 -0.050 0.000 2.051 167 E HA -0.230 4.143 4.350 0.038 0.000 0.192 167 E C 1.849 178.445 176.600 -0.008 0.000 0.991 167 E CA 1.446 57.822 56.400 -0.041 0.000 0.799 167 E CB 0.291 29.973 29.700 -0.030 0.000 0.748 167 E HN 0.201 nan 8.360 nan 0.000 0.449 168 K N 0.308 120.708 120.400 0.001 0.000 2.026 168 K HA -0.227 4.116 4.320 0.038 0.000 0.208 168 K C 1.905 178.526 176.600 0.035 0.000 1.048 168 K CA 1.842 58.140 56.287 0.018 0.000 0.929 168 K CB 0.036 32.544 32.500 0.014 0.000 0.713 168 K HN 0.011 nan 8.250 nan 0.000 0.439 169 E N -0.280 119.939 120.200 0.031 0.000 2.077 169 E HA -0.108 4.265 4.350 0.038 0.000 0.193 169 E C 1.902 178.565 176.600 0.106 0.000 0.989 169 E CA 1.371 57.805 56.400 0.056 0.000 0.800 169 E CB -0.413 29.312 29.700 0.042 0.000 0.746 169 E HN 0.546 nan 8.360 nan 0.000 0.452 170 G N 0.634 109.485 108.800 0.086 0.000 2.422 170 G HA2 -0.287 3.696 3.960 0.038 0.000 0.218 170 G HA3 -0.287 3.696 3.960 0.038 0.000 0.218 170 G C 1.323 176.378 174.900 0.258 0.000 1.146 170 G CA 0.707 45.927 45.100 0.200 0.000 0.769 170 G HN 0.230 nan 8.290 nan 0.000 0.547 171 E N 0.030 120.311 120.200 0.135 0.000 2.072 171 E HA -0.096 4.277 4.350 0.038 0.000 0.191 171 E C 2.340 179.003 176.600 0.105 0.000 0.985 171 E CA 1.008 57.475 56.400 0.112 0.000 0.801 171 E CB -0.082 29.659 29.700 0.067 0.000 0.750 171 E HN 0.447 nan 8.360 nan 0.000 0.452 172 K N 1.059 121.514 120.400 0.092 0.000 2.026 172 K HA -0.222 4.121 4.320 0.038 0.000 0.208 172 K C 2.298 178.950 176.600 0.087 0.000 1.048 172 K CA 1.351 57.683 56.287 0.076 0.000 0.929 172 K CB 0.017 32.555 32.500 0.063 0.000 0.713 172 K HN -0.151 nan 8.250 nan 0.000 0.439 173 R N 1.005 121.576 120.500 0.119 0.000 2.096 173 R HA -0.032 4.331 4.340 0.038 0.000 0.235 173 R C 2.077 178.413 176.300 0.060 0.000 1.127 173 R CA 1.409 57.567 56.100 0.097 0.000 0.968 173 R CB -0.515 29.876 30.300 0.152 0.000 0.861 173 R HN 0.296 nan 8.270 nan 0.000 0.440 174 L N -0.371 120.904 121.223 0.087 0.000 2.156 174 L HA 0.013 4.376 4.340 0.038 0.000 0.208 174 L C 2.407 179.342 176.870 0.109 0.000 1.095 174 L CA 1.050 55.931 54.840 0.068 0.000 0.770 174 L CB -0.542 41.578 42.059 0.101 0.000 0.914 174 L HN 0.332 nan 8.230 nan 0.000 0.439 175 A N -0.140 122.732 122.820 0.087 0.000 1.902 175 A HA -0.254 4.088 4.320 0.038 0.000 0.217 175 A C 2.263 179.878 177.584 0.052 0.000 1.181 175 A CA 1.779 53.854 52.037 0.064 0.000 0.623 175 A CB -0.474 18.556 19.000 0.050 0.000 0.818 175 A HN 0.453 nan 8.150 nan 0.000 0.443 176 E N -0.998 119.236 120.200 0.056 0.000 2.051 176 E HA -0.312 4.061 4.350 0.038 0.000 0.192 176 E C 1.894 178.523 176.600 0.048 0.000 0.991 176 E CA 1.597 58.020 56.400 0.039 0.000 0.799 176 E CB -0.298 29.428 29.700 0.044 0.000 0.748 176 E HN 0.804 nan 8.360 nan 0.000 0.449 177 H N 0.837 119.898 119.070 -0.015 0.000 2.319 177 H HA -0.140 4.439 4.556 0.038 0.000 0.299 177 H C 1.645 176.988 175.328 0.025 0.000 1.092 177 H CA 2.404 58.450 56.048 -0.003 0.000 1.302 177 H CB -0.125 29.615 29.762 -0.037 0.000 1.373 177 H HN 0.201 nan 8.280 nan 0.000 0.497 178 D N 0.039 120.445 120.400 0.010 0.000 2.144 178 D HA -0.128 4.535 4.640 0.038 0.000 0.200 178 D C 2.118 178.370 176.300 -0.079 0.000 0.978 178 D CA 1.049 55.027 54.000 -0.038 0.000 0.833 178 D CB -0.226 40.607 40.800 0.055 0.000 0.961 178 D HN 0.427 nan 8.370 nan 0.000 0.470 179 K N 0.182 120.546 120.400 -0.061 0.000 2.057 179 K HA -0.136 4.206 4.320 0.038 0.000 0.207 179 K C 2.072 178.584 176.600 -0.145 0.000 1.049 179 K CA 0.607 56.846 56.287 -0.080 0.000 0.931 179 K CB -0.134 32.332 32.500 -0.056 0.000 0.714 179 K HN -0.013 nan 8.250 nan 0.000 0.440 180 L N 1.282 122.395 121.223 -0.182 0.000 2.027 180 L HA -0.151 4.212 4.340 0.038 0.000 0.206 180 L C 1.954 178.628 176.870 -0.328 0.000 1.074 180 L CA 1.437 56.090 54.840 -0.311 0.000 0.745 180 L CB -0.388 41.520 42.059 -0.252 0.000 0.898 180 L HN 0.207 nan 8.230 nan 0.000 0.433 181 I N 0.177 120.617 120.570 -0.217 0.000 2.208 181 I HA -0.296 3.896 4.170 0.038 0.000 0.245 181 I C 2.197 178.276 176.117 -0.064 0.000 1.097 181 I CA 1.261 62.508 61.300 -0.089 0.000 1.363 181 I CB -1.589 36.313 38.000 -0.163 0.000 1.051 181 I HN 0.421 nan 8.210 nan 0.000 0.413 182 N N 0.889 119.530 118.700 -0.098 0.000 2.244 182 N HA -0.190 4.573 4.740 0.038 0.000 0.183 182 N C 1.867 177.330 175.510 -0.078 0.000 1.016 182 N CA 0.908 53.913 53.050 -0.075 0.000 0.866 182 N CB -0.167 38.281 38.487 -0.064 0.000 0.980 182 N HN 0.456 nan 8.380 nan 0.000 0.430 183 K N 0.126 120.444 120.400 -0.136 0.000 2.026 183 K HA -0.141 4.201 4.320 0.038 0.000 0.208 183 K C 1.589 178.148 176.600 -0.069 0.000 1.048 183 K CA 1.127 57.325 56.287 -0.148 0.000 0.929 183 K CB -0.111 32.233 32.500 -0.261 0.000 0.713 183 K HN 0.041 nan 8.250 nan 0.000 0.439 184 Y N 1.459 121.734 120.300 -0.041 0.000 2.242 184 Y HA -0.146 4.427 4.550 0.039 0.000 0.291 184 Y C 2.354 178.229 175.900 -0.042 0.000 1.137 184 Y CA 1.247 59.330 58.100 -0.028 0.000 1.181 184 Y CB -0.544 37.912 38.460 -0.008 0.000 0.989 184 Y HN 0.117 nan 8.280 nan 0.000 0.527 185 K N 0.355 120.808 120.400 0.089 0.000 2.044 185 K HA -0.230 4.113 4.320 0.038 0.000 0.210 185 K C 1.328 177.910 176.600 -0.031 0.000 1.049 185 K CA 2.158 58.439 56.287 -0.010 0.000 0.927 185 K CB -0.201 32.262 32.500 -0.062 0.000 0.713 185 K HN 0.183 nan 8.250 nan 0.000 0.443 186 D N 0.516 120.902 120.400 -0.024 0.000 2.264 186 D HA -0.100 4.563 4.640 0.038 0.000 0.208 186 D C 1.542 177.829 176.300 -0.022 0.000 0.966 186 D CA 0.815 54.794 54.000 -0.034 0.000 0.864 186 D CB 0.107 40.886 40.800 -0.035 0.000 0.933 186 D HN 0.307 nan 8.370 nan 0.000 0.499 187 E N -0.025 120.182 120.200 0.011 0.000 2.385 187 E HA 0.078 4.451 4.350 0.038 0.000 0.194 187 E C 0.709 177.295 176.600 -0.023 0.000 1.013 187 E CA -0.098 56.310 56.400 0.014 0.000 0.866 187 E CB 0.731 30.474 29.700 0.073 0.000 0.832 187 E HN 0.353 nan 8.360 nan 0.000 0.500 188 I N 2.331 122.884 120.570 -0.028 0.000 2.436 188 I HA -0.024 4.169 4.170 0.038 0.000 0.289 188 I C 1.500 177.542 176.117 -0.124 0.000 1.083 188 I CA 0.270 61.521 61.300 -0.082 0.000 1.372 188 I CB 0.611 38.624 38.000 0.021 0.000 1.408 188 I HN -0.253 nan 8.210 nan 0.000 0.516 189 K N 5.075 125.344 120.400 -0.219 0.000 2.400 189 K HA 0.103 4.446 4.320 0.038 0.000 0.194 189 K C 0.054 176.629 176.600 -0.042 0.000 1.033 189 K CA 0.170 56.373 56.287 -0.140 0.000 1.021 189 K CB 0.090 32.501 32.500 -0.149 0.000 0.808 189 K HN 0.286 nan 8.250 nan 0.000 0.505 190 F N 2.435 122.407 119.950 0.036 0.000 2.602 190 F HA -0.062 4.488 4.527 0.037 0.000 0.367 190 F C 1.090 176.883 175.800 -0.011 0.000 1.126 190 F CA -0.942 57.094 58.000 0.061 0.000 1.321 190 F CB -0.033 39.091 39.000 0.207 0.000 1.094 190 F HN -0.041 nan 8.300 nan 0.000 0.594 191 D N 3.018 123.548 120.400 0.217 0.000 2.412 191 D HA -0.020 4.643 4.640 0.038 0.000 0.257 191 D C 1.090 177.422 176.300 0.054 0.000 1.217 191 D CA -0.034 54.017 54.000 0.086 0.000 0.897 191 D CB 0.594 41.436 40.800 0.070 0.000 1.132 191 D HN 0.280 nan 8.370 nan 0.000 0.493 192 R N 3.371 123.849 120.500 -0.036 0.000 2.316 192 R HA -0.007 4.356 4.340 0.038 0.000 0.202 192 R C 0.723 177.020 176.300 -0.005 0.000 1.029 192 R CA 0.184 56.233 56.100 -0.085 0.000 1.018 192 R CB -0.294 29.890 30.300 -0.194 0.000 0.888 192 R HN 0.484 nan 8.270 nan 0.000 0.471 193 N N 1.190 119.893 118.700 0.005 0.000 2.515 193 N HA -0.062 4.701 4.740 0.038 0.000 0.185 193 N C -0.022 175.500 175.510 0.021 0.000 1.109 193 N CA 0.415 53.471 53.050 0.011 0.000 0.903 193 N CB 0.178 38.667 38.487 0.003 0.000 0.969 193 N HN 0.355 nan 8.380 nan 0.000 0.450 194 Q N 1.274 121.095 119.800 0.034 0.000 2.344 194 Q HA 0.166 4.529 4.340 0.038 0.000 0.253 194 Q C -0.251 175.772 176.000 0.039 0.000 1.050 194 Q CA 0.079 55.894 55.803 0.019 0.000 0.912 194 Q CB 0.910 29.648 28.738 -0.000 0.000 1.258 194 Q HN 0.037 nan 8.270 nan 0.000 0.443 195 K N 1.444 121.854 120.400 0.016 0.000 2.295 195 K HA 0.257 4.600 4.320 0.038 0.000 0.270 195 K C -0.502 176.089 176.600 -0.014 0.000 1.011 195 K CA -0.199 56.101 56.287 0.023 0.000 0.953 195 K CB 0.893 33.398 32.500 0.009 0.000 0.956 195 K HN 0.263 nan 8.250 nan 0.000 0.477 196 V N 3.805 123.709 119.914 -0.016 0.000 2.495 196 V HA 0.254 4.397 4.120 0.038 0.000 0.298 196 V C -0.752 175.293 176.094 -0.082 0.000 1.031 196 V CA -0.988 61.257 62.300 -0.092 0.000 0.871 196 V CB 1.444 33.158 31.823 -0.183 0.000 0.988 196 V HN 0.515 nan 8.190 nan 0.000 0.432 197 L N 8.629 129.790 121.223 -0.102 0.000 2.276 197 L HA 0.696 5.059 4.340 0.038 0.000 0.286 197 L C -2.510 174.291 176.870 -0.115 0.000 1.024 197 L CA -1.611 53.179 54.840 -0.082 0.000 0.826 197 L CB 1.774 43.792 42.059 -0.068 0.000 1.211 197 L HN 0.416 nan 8.230 nan 0.000 0.422 198 P HA 0.599 nan 4.420 nan 0.000 0.294 198 P C -1.540 175.647 177.300 -0.190 0.000 1.294 198 P CA -0.414 62.589 63.100 -0.161 0.000 0.827 198 P CB 1.893 33.538 31.700 -0.091 0.000 0.992 199 A N 2.607 125.259 122.820 -0.280 0.000 2.612 199 A HA 0.650 4.993 4.320 0.038 0.000 0.293 199 A C -0.531 176.848 177.584 -0.342 0.000 1.075 199 A CA -0.629 51.251 52.037 -0.261 0.000 0.680 199 A CB 1.280 20.197 19.000 -0.138 0.000 1.279 199 A HN 0.391 nan 8.150 nan 0.000 0.411 200 V N -0.863 118.878 119.914 -0.289 0.000 2.973 200 V HA 0.848 4.991 4.120 0.038 0.000 0.314 200 V C -0.016 175.924 176.094 -0.257 0.000 1.066 200 V CA -0.741 61.401 62.300 -0.264 0.000 1.021 200 V CB 1.415 33.124 31.823 -0.190 0.000 1.076 200 V HN 0.859 nan 8.190 nan 0.000 0.462 201 V N 2.479 122.206 119.914 -0.311 0.000 2.461 201 V HA 0.797 4.940 4.120 0.038 0.000 0.275 201 V C 0.525 176.510 176.094 -0.182 0.000 1.047 201 V CA 0.601 62.707 62.300 -0.324 0.000 0.955 201 V CB 0.304 31.830 31.823 -0.495 0.000 0.988 201 V HN 1.473 nan 8.190 nan 0.000 0.471 202 A N 4.342 127.083 122.820 -0.131 0.000 2.547 202 A HA 0.755 5.098 4.320 0.038 0.000 0.297 202 A C -0.118 177.436 177.584 -0.050 0.000 1.056 202 A CA -0.561 51.434 52.037 -0.071 0.000 0.688 202 A CB 1.372 20.348 19.000 -0.040 0.000 1.282 202 A HN 0.744 nan 8.150 nan 0.000 0.400 203 K N -0.872 119.510 120.400 -0.031 0.000 1.979 203 K HA -0.323 4.020 4.320 0.038 0.000 0.143 203 K C 1.342 177.927 176.600 -0.024 0.000 1.185 203 K CA 1.701 57.978 56.287 -0.017 0.000 0.336 203 K CB -1.406 31.092 32.500 -0.004 0.000 0.680 203 K HN 1.587 nan 8.250 nan 0.000 0.783 204 A N 0.776 123.585 122.820 -0.018 0.000 2.147 204 A HA 0.326 4.669 4.320 0.038 0.000 0.211 204 A C 0.919 178.487 177.584 -0.028 0.000 1.160 204 A CA 1.867 53.892 52.037 -0.019 0.000 0.781 204 A CB 0.198 19.195 19.000 -0.004 0.000 0.842 204 A HN 0.612 nan 8.150 nan 0.000 0.475 205 G N -1.192 107.589 108.800 -0.032 0.000 3.291 205 G HA2 0.544 4.527 3.960 0.038 0.000 0.173 205 G HA3 0.544 4.527 3.960 0.038 0.000 0.173 205 G C -0.847 174.022 174.900 -0.052 0.000 1.099 205 G CA -0.580 44.508 45.100 -0.021 0.000 0.794 205 G HN 0.148 nan 8.290 nan 0.000 0.651 206 L N 0.285 121.491 121.223 -0.028 0.000 2.346 206 L HA 0.554 4.917 4.340 0.038 0.000 0.274 206 L C -1.168 175.675 176.870 -0.044 0.000 1.007 206 L CA -0.810 53.995 54.840 -0.057 0.000 0.818 206 L CB 2.259 44.310 42.059 -0.013 0.000 1.284 206 L HN 0.281 nan 8.230 nan 0.000 0.424 207 L N 3.058 124.245 121.223 -0.061 0.000 2.272 207 L HA 0.573 4.936 4.340 0.038 0.000 0.284 207 L C 0.150 177.010 176.870 -0.017 0.000 1.045 207 L CA -0.016 54.810 54.840 -0.022 0.000 0.842 207 L CB 0.846 42.891 42.059 -0.025 0.000 1.224 207 L HN 0.651 nan 8.230 nan 0.000 0.430 208 A N 4.228 127.068 122.820 0.034 0.000 2.327 208 A HA 0.377 4.720 4.320 0.038 0.000 0.283 208 A C -0.415 177.251 177.584 0.137 0.000 1.127 208 A CA -0.355 51.713 52.037 0.053 0.000 0.810 208 A CB 0.041 19.061 19.000 0.032 0.000 1.066 208 A HN 0.781 nan 8.150 nan 0.000 0.492 209 H N 2.790 121.796 119.070 -0.106 0.000 2.782 209 H HA 0.211 4.789 4.556 0.036 0.000 0.285 209 H C -2.209 173.081 175.328 -0.063 0.000 1.093 209 H CA -1.506 54.524 56.048 -0.029 0.000 1.410 209 H CB 0.678 30.400 29.762 -0.067 0.000 1.439 209 H HN 0.497 nan 8.280 nan 0.000 0.469 210 P HA -0.047 nan 4.420 nan 0.000 0.289 210 P C 0.762 177.858 177.300 -0.339 0.000 1.299 210 P CA -0.484 62.433 63.100 -0.306 0.000 0.766 210 P CB 0.743 32.070 31.700 -0.622 0.000 1.226 211 N N -0.355 118.185 118.700 -0.267 0.000 2.453 211 N HA -0.188 4.575 4.740 0.038 0.000 0.183 211 N C 1.093 176.592 175.510 -0.019 0.000 1.041 211 N CA 1.417 54.422 53.050 -0.075 0.000 0.900 211 N CB -1.297 37.204 38.487 0.023 0.000 0.961 211 N HN 0.562 nan 8.380 nan 0.000 0.443 212 Y N -1.206 119.141 120.300 0.078 0.000 2.457 212 Y HA 0.453 5.026 4.550 0.038 0.000 0.263 212 Y C 0.859 176.808 175.900 0.082 0.000 1.164 212 Y CA -0.768 57.371 58.100 0.065 0.000 1.274 212 Y CB -0.697 37.785 38.460 0.036 0.000 1.097 212 Y HN 0.090 nan 8.280 nan 0.000 0.523 213 S N -0.443 115.243 115.700 -0.024 0.000 2.596 213 S HA -0.081 4.411 4.470 0.038 0.000 0.260 213 S C 0.989 175.725 174.600 0.227 0.000 1.336 213 S CA -0.287 57.994 58.200 0.135 0.000 0.993 213 S CB 0.283 63.569 63.200 0.144 0.000 0.923 213 S HN 0.487 nan 8.310 nan 0.000 0.567 214 Y N 1.409 121.815 120.300 0.176 0.000 2.081 214 Y HA -0.183 4.392 4.550 0.042 0.000 0.280 214 Y C 2.204 178.247 175.900 0.237 0.000 1.163 214 Y CA 2.369 60.594 58.100 0.208 0.000 1.135 214 Y CB -0.750 37.808 38.460 0.163 0.000 0.970 214 Y HN 0.441 nan 8.280 nan 0.000 0.498 215 V N -0.001 120.197 119.914 0.474 0.000 2.358 215 V HA -0.228 3.915 4.120 0.038 0.000 0.246 215 V C 2.586 178.844 176.094 0.274 0.000 1.047 215 V CA 1.813 64.350 62.300 0.395 0.000 1.035 215 V CB -1.503 30.552 31.823 0.387 0.000 0.658 215 V HN 0.659 nan 8.190 nan 0.000 0.452 216 G N -1.148 107.773 108.800 0.201 0.000 2.440 216 G HA2 -0.340 3.643 3.960 0.038 0.000 0.218 216 G HA3 -0.340 3.643 3.960 0.038 0.000 0.218 216 G C 1.545 176.495 174.900 0.084 0.000 1.154 216 G CA 1.039 46.206 45.100 0.111 0.000 0.767 216 G HN 0.525 nan 8.290 nan 0.000 0.552 217 Q N -0.843 119.007 119.800 0.082 0.000 2.119 217 Q HA -0.084 4.279 4.340 0.038 0.000 0.201 217 Q C 2.183 178.160 176.000 -0.039 0.000 0.972 217 Q CA 1.052 56.887 55.803 0.052 0.000 0.847 217 Q CB -0.274 28.521 28.738 0.095 0.000 0.903 217 Q HN 0.447 nan 8.270 nan 0.000 0.433 218 F N 1.081 120.857 119.950 -0.290 0.000 2.065 218 F HA -0.268 4.284 4.527 0.041 0.000 0.298 218 F C 1.655 177.321 175.800 -0.223 0.000 1.112 218 F CA 1.672 59.362 58.000 -0.516 0.000 1.212 218 F CB -0.386 38.302 39.000 -0.520 0.000 0.975 218 F HN 0.067 nan 8.300 nan 0.000 0.476 219 L N 0.377 121.513 121.223 -0.144 0.000 2.083 219 L HA -0.272 4.091 4.340 0.038 0.000 0.209 219 L C 2.552 179.431 176.870 0.015 0.000 1.083 219 L CA 1.699 56.479 54.840 -0.101 0.000 0.752 219 L CB -0.992 41.071 42.059 0.006 0.000 0.899 219 L HN 0.383 nan 8.230 nan 0.000 0.433 220 N N 0.060 118.753 118.700 -0.010 0.000 2.166 220 N HA -0.212 4.551 4.740 0.038 0.000 0.186 220 N C 1.661 177.134 175.510 -0.062 0.000 1.019 220 N CA 1.108 54.161 53.050 0.004 0.000 0.856 220 N CB 0.155 38.654 38.487 0.021 0.000 0.993 220 N HN 0.321 nan 8.380 nan 0.000 0.426 221 E N 0.838 120.948 120.200 -0.151 0.000 2.153 221 E HA -0.101 4.272 4.350 0.038 0.000 0.194 221 E C 1.712 178.192 176.600 -0.201 0.000 0.988 221 E CA 0.502 56.798 56.400 -0.173 0.000 0.811 221 E CB -0.114 29.427 29.700 -0.265 0.000 0.746 221 E HN 0.509 nan 8.360 nan 0.000 0.466 222 L N -0.379 120.689 121.223 -0.258 0.000 2.612 222 L HA 0.121 4.483 4.340 0.038 0.000 0.230 222 L C 1.275 178.015 176.870 -0.217 0.000 1.140 222 L CA 0.405 55.124 54.840 -0.201 0.000 0.896 222 L CB -0.134 41.831 42.059 -0.157 0.000 1.065 222 L HN 0.204 nan 8.230 nan 0.000 0.447 223 G N -0.541 108.162 108.800 -0.161 0.000 2.157 223 G HA2 -0.296 3.687 3.960 0.038 0.000 0.248 223 G HA3 -0.296 3.687 3.960 0.038 0.000 0.248 223 G C 0.163 174.924 174.900 -0.231 0.000 0.979 223 G CA -0.385 44.596 45.100 -0.198 0.000 0.650 223 G HN 0.184 nan 8.290 nan 0.000 0.529 224 F N 0.769 120.684 119.950 -0.059 0.000 2.406 224 F HA 0.555 5.106 4.527 0.040 0.000 0.327 224 F C 1.194 176.976 175.800 -0.029 0.000 1.153 224 F CA 0.048 58.029 58.000 -0.033 0.000 1.218 224 F CB 0.756 39.739 39.000 -0.028 0.000 1.215 224 F HN -0.136 nan 8.300 nan 0.000 0.570 225 K N 1.530 122.048 120.400 0.197 0.000 2.293 225 K HA 0.268 4.611 4.320 0.038 0.000 0.267 225 K C -1.113 175.542 176.600 0.093 0.000 1.010 225 K CA -0.706 55.642 56.287 0.103 0.000 0.875 225 K CB 0.875 33.413 32.500 0.063 0.000 1.106 225 K HN 0.520 nan 8.250 nan 0.000 0.450 226 N N 1.368 120.108 118.700 0.067 0.000 2.497 226 N HA -0.007 4.756 4.740 0.038 0.000 0.268 226 N C 0.994 176.520 175.510 0.025 0.000 1.171 226 N CA -0.088 52.984 53.050 0.037 0.000 0.948 226 N CB 1.181 39.686 38.487 0.030 0.000 1.069 226 N HN 0.672 nan 8.380 nan 0.000 0.460 227 A N 3.298 126.123 122.820 0.009 0.000 1.978 227 A HA -0.087 4.256 4.320 0.038 0.000 0.220 227 A C 0.885 178.478 177.584 0.015 0.000 1.170 227 A CA 0.943 52.983 52.037 0.005 0.000 0.636 227 A CB -0.415 18.578 19.000 -0.012 0.000 0.810 227 A HN 0.648 nan 8.150 nan 0.000 0.448 228 L N 2.419 123.650 121.223 0.014 0.000 2.395 228 L HA 0.115 4.478 4.340 0.038 0.000 0.268 228 L C 0.793 177.684 176.870 0.034 0.000 1.223 228 L CA -0.583 54.271 54.840 0.023 0.000 1.093 228 L CB -0.298 41.764 42.059 0.006 0.000 1.349 228 L HN 0.456 nan 8.230 nan 0.000 0.427 229 S N -0.921 114.805 115.700 0.043 0.000 2.596 229 S HA 0.055 4.548 4.470 0.038 0.000 0.260 229 S C 0.871 175.514 174.600 0.072 0.000 1.336 229 S CA -0.719 57.513 58.200 0.053 0.000 0.993 229 S CB 1.150 64.376 63.200 0.045 0.000 0.923 229 S HN 0.448 nan 8.310 nan 0.000 0.567 230 D N 0.871 121.319 120.400 0.081 0.000 2.133 230 D HA -0.102 4.561 4.640 0.038 0.000 0.195 230 D C 1.402 177.747 176.300 0.075 0.000 0.997 230 D CA 1.548 55.604 54.000 0.094 0.000 0.840 230 D CB -0.460 40.387 40.800 0.079 0.000 0.947 230 D HN 0.607 nan 8.370 nan 0.000 0.452 231 D N -0.219 120.216 120.400 0.058 0.000 2.117 231 D HA -0.079 4.584 4.640 0.038 0.000 0.198 231 D C 2.290 178.625 176.300 0.058 0.000 0.982 231 D CA 0.319 54.349 54.000 0.051 0.000 0.828 231 D CB -0.189 40.635 40.800 0.040 0.000 0.967 231 D HN 0.062 nan 8.370 nan 0.000 0.464 232 V N 0.848 120.798 119.914 0.060 0.000 2.295 232 V HA -0.220 3.923 4.120 0.038 0.000 0.246 232 V C 2.479 178.622 176.094 0.081 0.000 1.049 232 V CA 1.877 64.217 62.300 0.066 0.000 1.024 232 V CB -0.715 31.142 31.823 0.056 0.000 0.648 232 V HN 0.218 nan 8.190 nan 0.000 0.447 233 T N -0.693 113.914 114.554 0.087 0.000 2.788 233 T HA -0.231 4.142 4.350 0.038 0.000 0.268 233 T C 1.954 176.715 174.700 0.102 0.000 1.044 233 T CA 1.710 63.875 62.100 0.107 0.000 1.139 233 T CB -0.194 68.759 68.868 0.141 0.000 0.867 233 T HN 0.421 nan 8.240 nan 0.000 0.454 234 K N 0.577 121.028 120.400 0.085 0.000 2.063 234 K HA -0.088 4.255 4.320 0.038 0.000 0.208 234 K C 2.317 178.951 176.600 0.056 0.000 1.048 234 K CA 1.494 57.818 56.287 0.061 0.000 0.928 234 K CB -0.426 32.103 32.500 0.049 0.000 0.713 234 K HN 0.374 nan 8.250 nan 0.000 0.442 235 G N -0.065 108.776 108.800 0.069 0.000 2.848 235 G HA2 -0.017 3.966 3.960 0.038 0.000 0.208 235 G HA3 -0.017 3.966 3.960 0.038 0.000 0.208 235 G C 0.970 175.936 174.900 0.110 0.000 1.152 235 G CA 0.064 45.210 45.100 0.077 0.000 0.789 235 G HN 0.218 nan 8.290 nan 0.000 0.531 236 L N 0.031 121.326 121.223 0.119 0.000 2.808 236 L HA 0.213 4.576 4.340 0.038 0.000 0.246 236 L C 2.160 179.102 176.870 0.120 0.000 1.153 236 L CA -0.123 54.825 54.840 0.179 0.000 0.956 236 L CB 0.655 42.827 42.059 0.187 0.000 1.270 236 L HN 0.034 nan 8.230 nan 0.000 0.528 237 S N 0.811 116.539 115.700 0.045 0.000 2.447 237 S HA -0.145 4.347 4.470 0.038 0.000 0.233 237 S C 1.900 176.464 174.600 -0.060 0.000 1.006 237 S CA 1.130 59.341 58.200 0.019 0.000 0.957 237 S CB -0.053 63.157 63.200 0.016 0.000 0.773 237 S HN 0.526 nan 8.310 nan 0.000 0.507 238 K N 0.104 120.393 120.400 -0.185 0.000 2.442 238 K HA -0.064 4.279 4.320 0.038 0.000 0.198 238 K C 0.560 176.900 176.600 -0.433 0.000 1.042 238 K CA 1.189 57.281 56.287 -0.325 0.000 0.958 238 K CB -0.353 31.885 32.500 -0.437 0.000 0.766 238 K HN 0.336 nan 8.250 nan 0.000 0.474 239 Y N 1.469 121.740 120.300 -0.049 0.000 2.468 239 Y HA 0.284 4.857 4.550 0.038 0.000 0.268 239 Y C 0.369 176.258 175.900 -0.018 0.000 1.177 239 Y CA -0.787 57.280 58.100 -0.056 0.000 1.265 239 Y CB -0.003 38.388 38.460 -0.115 0.000 1.103 239 Y HN -0.089 nan 8.280 nan 0.000 0.522 240 L N 1.528 122.800 121.223 0.083 0.000 2.490 240 L HA 0.038 4.401 4.340 0.038 0.000 0.274 240 L C 0.035 176.938 176.870 0.056 0.000 1.201 240 L CA 0.609 55.492 54.840 0.071 0.000 0.869 240 L CB 0.448 42.531 42.059 0.040 0.000 1.123 240 L HN 0.072 nan 8.230 nan 0.000 0.484 241 K N 2.892 123.330 120.400 0.062 0.000 2.572 241 K HA 0.421 4.764 4.320 0.038 0.000 0.244 241 K C 0.525 177.127 176.600 0.004 0.000 0.965 241 K CA 0.009 56.325 56.287 0.047 0.000 0.943 241 K CB 1.603 34.151 32.500 0.079 0.000 1.154 241 K HN 0.800 nan 8.250 nan 0.000 0.447 242 G N 4.370 113.150 108.800 -0.033 0.000 2.651 242 G HA2 -0.309 3.674 3.960 0.038 0.000 0.315 242 G HA3 -0.309 3.674 3.960 0.038 0.000 0.315 242 G C -1.390 173.413 174.900 -0.163 0.000 1.258 242 G CA 0.168 45.206 45.100 -0.105 0.000 1.002 242 G HN 0.530 nan 8.290 nan 0.000 0.551 243 P HA 0.264 nan 4.420 nan 0.000 0.255 243 P C -0.321 176.769 177.300 -0.350 0.000 1.248 243 P CA 0.661 63.539 63.100 -0.370 0.000 0.807 243 P CB 0.193 31.540 31.700 -0.589 0.000 1.150 244 Y N -0.248 120.026 120.300 -0.043 0.000 2.496 244 Y HA 0.469 5.041 4.550 0.038 0.000 0.331 244 Y C 0.728 176.627 175.900 -0.002 0.000 1.140 244 Y CA -1.517 56.543 58.100 -0.066 0.000 1.166 244 Y CB 0.913 39.311 38.460 -0.103 0.000 1.249 244 Y HN -0.309 nan 8.280 nan 0.000 0.479 245 L N 2.110 123.449 121.223 0.195 0.000 2.287 245 L HA 0.384 4.747 4.340 0.038 0.000 0.287 245 L C -0.510 176.417 176.870 0.094 0.000 1.022 245 L CA -1.032 53.887 54.840 0.132 0.000 0.814 245 L CB 1.505 43.627 42.059 0.104 0.000 1.217 245 L HN 0.506 nan 8.230 nan 0.000 0.420 246 Q N 4.266 124.121 119.800 0.092 0.000 2.323 246 Q HA 0.386 4.749 4.340 0.038 0.000 0.257 246 Q C -1.304 174.632 176.000 -0.107 0.000 1.022 246 Q CA 0.291 56.108 55.803 0.024 0.000 0.919 246 Q CB 0.624 29.394 28.738 0.054 0.000 1.220 246 Q HN 0.482 nan 8.270 nan 0.000 0.427 247 L N 4.408 125.573 121.223 -0.097 0.000 2.276 247 L HA 0.397 4.759 4.340 0.038 0.000 0.286 247 L C -0.066 176.753 176.870 -0.085 0.000 1.024 247 L CA -1.151 53.606 54.840 -0.137 0.000 0.826 247 L CB 0.989 43.026 42.059 -0.036 0.000 1.211 247 L HN 0.683 nan 8.230 nan 0.000 0.422 248 D N 0.044 120.370 120.400 -0.124 0.000 2.398 248 D HA 0.065 4.728 4.640 0.038 0.000 0.247 248 D C 1.283 177.614 176.300 0.052 0.000 1.227 248 D CA -0.252 53.737 54.000 -0.019 0.000 0.980 248 D CB 0.620 41.410 40.800 -0.016 0.000 1.106 248 D HN 0.578 nan 8.370 nan 0.000 0.493 249 T N -3.018 111.580 114.554 0.074 0.000 2.881 249 T HA -0.209 4.163 4.350 0.038 0.000 0.270 249 T C 1.498 176.230 174.700 0.053 0.000 1.068 249 T CA 1.435 63.599 62.100 0.107 0.000 1.131 249 T CB -0.465 68.491 68.868 0.146 0.000 0.871 249 T HN 0.630 nan 8.240 nan 0.000 0.479 250 E N 0.791 121.005 120.200 0.023 0.000 2.058 250 E HA -0.259 4.113 4.350 0.038 0.000 0.194 250 E C 2.082 178.589 176.600 -0.156 0.000 0.997 250 E CA 1.432 57.793 56.400 -0.066 0.000 0.801 250 E CB -0.235 29.410 29.700 -0.093 0.000 0.746 250 E HN 0.757 nan 8.360 nan 0.000 0.450 251 H N -0.428 118.600 119.070 -0.070 0.000 2.423 251 H HA -0.064 4.515 4.556 0.038 0.000 0.297 251 H C 1.783 177.082 175.328 -0.048 0.000 1.075 251 H CA 1.165 57.167 56.048 -0.077 0.000 1.342 251 H CB -0.002 29.654 29.762 -0.177 0.000 1.395 251 H HN 0.158 nan 8.280 nan 0.000 0.530 252 L N 0.505 121.766 121.223 0.063 0.000 2.131 252 L HA -0.078 4.285 4.340 0.038 0.000 0.210 252 L C 2.252 179.111 176.870 -0.017 0.000 1.092 252 L CA 1.622 56.480 54.840 0.029 0.000 0.759 252 L CB -0.815 41.284 42.059 0.068 0.000 0.903 252 L HN 0.266 nan 8.230 nan 0.000 0.435 253 A N -1.148 121.656 122.820 -0.026 0.000 1.929 253 A HA -0.216 4.127 4.320 0.038 0.000 0.216 253 A C 2.088 179.640 177.584 -0.053 0.000 1.176 253 A CA 1.601 53.608 52.037 -0.049 0.000 0.628 253 A CB -0.775 18.198 19.000 -0.044 0.000 0.816 253 A HN 0.495 nan 8.150 nan 0.000 0.444 254 D N -0.610 119.754 120.400 -0.060 0.000 2.117 254 D HA -0.126 4.537 4.640 0.038 0.000 0.198 254 D C 1.778 178.065 176.300 -0.021 0.000 0.982 254 D CA 1.187 55.157 54.000 -0.050 0.000 0.828 254 D CB -0.154 40.602 40.800 -0.073 0.000 0.967 254 D HN 0.247 nan 8.370 nan 0.000 0.464 255 L N 0.841 122.059 121.223 -0.007 0.000 2.027 255 L HA -0.003 4.359 4.340 0.038 0.000 0.206 255 L C 0.325 177.179 176.870 -0.027 0.000 1.074 255 L CA 1.043 55.882 54.840 -0.002 0.000 0.745 255 L CB -0.696 41.369 42.059 0.010 0.000 0.898 255 L HN 0.081 nan 8.230 nan 0.000 0.433 256 N N -0.284 118.387 118.700 -0.047 0.000 2.688 256 N HA -0.132 4.630 4.740 0.038 0.000 0.258 256 N C -2.355 173.111 175.510 -0.075 0.000 1.016 256 N CA 0.710 53.716 53.050 -0.073 0.000 0.747 256 N CB -0.847 37.601 38.487 -0.065 0.000 0.895 256 N HN 0.349 nan 8.380 nan 0.000 0.543 257 P HA 0.031 nan 4.420 nan 0.000 0.269 257 P C 0.403 177.645 177.300 -0.097 0.000 1.209 257 P CA 0.146 63.200 63.100 -0.076 0.000 0.776 257 P CB 0.611 32.262 31.700 -0.080 0.000 0.876 258 E N 0.857 121.008 120.200 -0.080 0.000 2.347 258 E HA -0.086 4.287 4.350 0.038 0.000 0.196 258 E C 0.990 177.516 176.600 -0.122 0.000 1.008 258 E CA 0.751 57.097 56.400 -0.089 0.000 0.852 258 E CB 0.239 29.903 29.700 -0.060 0.000 0.783 258 E HN 0.373 nan 8.360 nan 0.000 0.505 259 R N 0.162 120.579 120.500 -0.138 0.000 2.626 259 R HA 0.409 4.772 4.340 0.038 0.000 0.274 259 R C -1.537 174.653 176.300 -0.184 0.000 1.031 259 R CA -0.373 55.613 56.100 -0.190 0.000 0.898 259 R CB 1.373 31.530 30.300 -0.237 0.000 1.222 259 R HN -0.105 nan 8.270 nan 0.000 0.455 260 M N 4.829 124.314 119.600 -0.192 0.000 2.464 260 M HA 0.475 4.978 4.480 0.038 0.000 0.308 260 M C -0.944 175.237 176.300 -0.198 0.000 1.127 260 M CA -0.776 54.424 55.300 -0.167 0.000 0.913 260 M CB 2.524 35.056 32.600 -0.113 0.000 1.689 260 M HN 0.447 nan 8.290 nan 0.000 0.445 261 I N 4.069 124.497 120.570 -0.236 0.000 2.411 261 I HA 0.457 4.650 4.170 0.038 0.000 0.284 261 I C -0.911 175.011 176.117 -0.325 0.000 1.012 261 I CA -0.385 60.712 61.300 -0.339 0.000 1.119 261 I CB 1.282 38.999 38.000 -0.471 0.000 1.261 261 I HN 0.582 nan 8.210 nan 0.000 0.448 262 I N 6.596 127.001 120.570 -0.275 0.000 2.362 262 I HA 0.404 4.597 4.170 0.038 0.000 0.289 262 I C -0.274 175.652 176.117 -0.319 0.000 0.994 262 I CA -0.516 60.629 61.300 -0.259 0.000 1.158 262 I CB 1.601 39.514 38.000 -0.145 0.000 1.315 262 I HN 0.435 nan 8.210 nan 0.000 0.451 263 M N 6.422 125.812 119.600 -0.350 0.000 2.080 263 M HA 0.351 4.853 4.480 0.038 0.000 0.350 263 M C -0.109 176.051 176.300 -0.233 0.000 1.173 263 M CA -0.284 54.830 55.300 -0.310 0.000 1.052 263 M CB 1.352 33.777 32.600 -0.292 0.000 1.577 263 M HN 0.620 nan 8.290 nan 0.000 0.455 264 T N -1.612 112.841 114.554 -0.169 0.000 2.906 264 T HA 0.433 4.805 4.350 0.038 0.000 0.295 264 T C -0.613 174.022 174.700 -0.109 0.000 1.075 264 T CA -1.178 60.844 62.100 -0.130 0.000 1.005 264 T CB 1.499 70.321 68.868 -0.077 0.000 1.136 264 T HN 0.405 nan 8.240 nan 0.000 0.498 265 D N 2.093 122.415 120.400 -0.131 0.000 2.487 265 D HA 0.134 4.796 4.640 0.038 0.000 0.243 265 D C 0.886 177.057 176.300 -0.215 0.000 1.154 265 D CA 0.989 54.823 54.000 -0.276 0.000 0.876 265 D CB -0.107 40.517 40.800 -0.293 0.000 1.161 265 D HN 0.775 nan 8.370 nan 0.000 0.478 266 H N 1.460 120.541 119.070 0.019 0.000 3.179 266 H HA -0.261 4.304 4.556 0.015 0.000 0.250 266 H C 0.817 176.156 175.328 0.018 0.000 1.142 266 H CA 0.827 56.887 56.048 0.020 0.000 1.165 266 H CB -1.832 27.941 29.762 0.018 0.000 1.253 266 H HN 0.672 nan 8.280 nan 0.000 0.325 267 A N -0.496 122.360 122.820 0.060 0.000 2.783 267 A HA -0.271 4.072 4.320 0.038 0.000 0.292 267 A C 0.559 178.184 177.584 0.068 0.000 1.495 267 A CA 1.651 53.712 52.037 0.039 0.000 0.787 267 A CB -0.840 18.180 19.000 0.034 0.000 1.017 267 A HN 0.359 nan 8.150 nan 0.000 0.516 268 K N -0.279 120.177 120.400 0.092 0.000 2.098 268 K HA 0.432 4.775 4.320 0.038 0.000 0.261 268 K C 1.095 177.771 176.600 0.128 0.000 0.987 268 K CA 0.155 56.498 56.287 0.094 0.000 0.916 268 K CB 1.239 33.802 32.500 0.106 0.000 1.039 268 K HN 0.674 nan 8.250 nan 0.000 0.455 269 K N -0.093 120.356 120.400 0.081 0.000 2.469 269 K HA 0.091 4.434 4.320 0.038 0.000 0.204 269 K C -0.169 176.388 176.600 -0.072 0.000 1.047 269 K CA -0.117 56.201 56.287 0.052 0.000 1.072 269 K CB 0.385 32.820 32.500 -0.108 0.000 0.863 269 K HN 0.349 nan 8.250 nan 0.000 0.530 270 D N 0.865 121.266 120.400 0.002 0.000 2.501 270 D HA -0.034 4.629 4.640 0.038 0.000 0.224 270 D C 0.193 176.499 176.300 0.010 0.000 1.202 270 D CA -0.297 53.685 54.000 -0.031 0.000 0.829 270 D CB 0.217 40.999 40.800 -0.031 0.000 1.023 270 D HN 0.190 nan 8.370 nan 0.000 0.499 271 S N -0.655 115.084 115.700 0.065 0.000 2.576 271 S HA 0.410 4.903 4.470 0.038 0.000 0.272 271 S C 1.639 176.263 174.600 0.040 0.000 1.352 271 S CA -0.104 58.132 58.200 0.059 0.000 1.021 271 S CB 1.652 64.895 63.200 0.072 0.000 0.887 271 S HN 0.219 nan 8.310 nan 0.000 0.542 272 A N 1.752 124.583 122.820 0.018 0.000 1.908 272 A HA -0.081 4.262 4.320 0.038 0.000 0.218 272 A C 2.037 179.622 177.584 0.002 0.000 1.181 272 A CA 1.853 53.891 52.037 0.002 0.000 0.627 272 A CB -1.195 17.804 19.000 -0.002 0.000 0.818 272 A HN 0.926 nan 8.150 nan 0.000 0.445 273 E N -0.995 119.211 120.200 0.009 0.000 2.031 273 E HA -0.129 4.243 4.350 0.038 0.000 0.193 273 E C 1.751 178.369 176.600 0.031 0.000 0.994 273 E CA 1.234 57.631 56.400 -0.006 0.000 0.800 273 E CB -0.379 29.301 29.700 -0.034 0.000 0.752 273 E HN 0.555 nan 8.360 nan 0.000 0.447 274 F N 1.831 121.691 119.950 -0.149 0.000 2.186 274 F HA -0.095 4.453 4.527 0.036 0.000 0.299 274 F C 2.039 177.681 175.800 -0.264 0.000 1.090 274 F CA 1.201 59.069 58.000 -0.221 0.000 1.307 274 F CB -0.397 38.496 39.000 -0.178 0.000 1.019 274 F HN -0.067 nan 8.300 nan 0.000 0.489 275 K N 0.439 120.812 120.400 -0.045 0.000 2.044 275 K HA -0.213 4.130 4.320 0.038 0.000 0.210 275 K C 2.030 178.539 176.600 -0.153 0.000 1.049 275 K CA 1.560 57.759 56.287 -0.146 0.000 0.927 275 K CB -0.050 32.398 32.500 -0.086 0.000 0.713 275 K HN 0.078 nan 8.250 nan 0.000 0.443 276 K N 0.704 121.044 120.400 -0.101 0.000 2.097 276 K HA -0.135 4.208 4.320 0.038 0.000 0.205 276 K C 2.193 178.709 176.600 -0.140 0.000 1.050 276 K CA 0.702 56.933 56.287 -0.093 0.000 0.938 276 K CB -0.429 32.037 32.500 -0.056 0.000 0.718 276 K HN 0.181 nan 8.250 nan 0.000 0.442 277 L N 2.040 123.151 121.223 -0.187 0.000 2.017 277 L HA -0.183 4.180 4.340 0.038 0.000 0.208 277 L C 2.187 178.653 176.870 -0.674 0.000 1.073 277 L CA 1.770 56.412 54.840 -0.331 0.000 0.745 277 L CB -0.498 41.370 42.059 -0.318 0.000 0.894 277 L HN 0.157 nan 8.230 nan 0.000 0.432 278 Q N -1.122 118.217 119.800 -0.768 0.000 2.291 278 Q HA -0.220 4.143 4.340 0.038 0.000 0.205 278 Q C 1.793 177.604 176.000 -0.314 0.000 0.970 278 Q CA 1.370 56.663 55.803 -0.850 0.000 0.876 278 Q CB 0.022 28.360 28.738 -0.666 0.000 0.935 278 Q HN 0.482 nan 8.270 nan 0.000 0.455 279 E N 1.023 121.098 120.200 -0.209 0.000 2.478 279 E HA -0.041 4.332 4.350 0.038 0.000 0.194 279 E C -0.514 176.076 176.600 -0.017 0.000 1.045 279 E CA -0.012 56.342 56.400 -0.078 0.000 0.868 279 E CB 0.217 29.872 29.700 -0.075 0.000 0.885 279 E HN 0.195 nan 8.360 nan 0.000 0.505 280 D N -1.131 119.261 120.400 -0.013 0.000 2.424 280 D HA 0.136 4.799 4.640 0.038 0.000 0.244 280 D C 1.039 177.413 176.300 0.122 0.000 1.134 280 D CA 0.608 54.641 54.000 0.055 0.000 0.881 280 D CB 1.261 42.099 40.800 0.062 0.000 1.191 280 D HN 0.133 nan 8.370 nan 0.000 0.445 281 A N 2.750 125.620 122.820 0.083 0.000 1.972 281 A HA -0.142 4.201 4.320 0.038 0.000 0.219 281 A C 2.080 179.714 177.584 0.084 0.000 1.169 281 A CA 1.695 53.776 52.037 0.074 0.000 0.635 281 A CB -0.597 18.428 19.000 0.042 0.000 0.810 281 A HN 0.697 nan 8.150 nan 0.000 0.446 282 T N -1.484 113.127 114.554 0.096 0.000 2.851 282 T HA -0.138 4.234 4.350 0.038 0.000 0.262 282 T C 1.605 176.371 174.700 0.111 0.000 1.043 282 T CA 0.838 62.984 62.100 0.077 0.000 1.140 282 T CB -0.337 68.570 68.868 0.064 0.000 0.872 282 T HN 0.696 nan 8.240 nan 0.000 0.446 283 W N 2.812 124.107 121.300 -0.009 0.000 2.305 283 W HA -0.192 4.492 4.660 0.040 0.000 0.308 283 W C 1.531 178.041 176.519 -0.014 0.000 1.226 283 W CA 1.426 58.768 57.345 -0.005 0.000 1.253 283 W CB -0.216 29.247 29.460 0.005 0.000 1.146 283 W HN 0.270 nan 8.180 nan 0.000 0.507 284 K N 0.070 120.561 120.400 0.151 0.000 2.283 284 K HA -0.120 4.223 4.320 0.038 0.000 0.202 284 K C 1.817 178.384 176.600 -0.055 0.000 1.048 284 K CA 1.027 57.345 56.287 0.052 0.000 0.948 284 K CB -0.189 32.372 32.500 0.101 0.000 0.742 284 K HN 0.132 nan 8.250 nan 0.000 0.458 285 K N 0.646 121.011 120.400 -0.059 0.000 2.393 285 K HA 0.130 4.473 4.320 0.038 0.000 0.193 285 K C 0.280 176.807 176.600 -0.122 0.000 1.026 285 K CA -0.051 56.193 56.287 -0.072 0.000 1.064 285 K CB 0.177 32.653 32.500 -0.040 0.000 0.833 285 K HN 0.066 nan 8.250 nan 0.000 0.521 286 L N 2.160 123.258 121.223 -0.208 0.000 2.485 286 L HA -0.030 4.333 4.340 0.038 0.000 0.275 286 L C 1.848 178.586 176.870 -0.220 0.000 1.207 286 L CA -0.120 54.569 54.840 -0.251 0.000 0.855 286 L CB 0.249 42.045 42.059 -0.437 0.000 1.114 286 L HN 0.245 nan 8.230 nan 0.000 0.485 287 N N 2.331 120.930 118.700 -0.168 0.000 2.094 287 N HA -0.224 4.539 4.740 0.038 0.000 0.191 287 N C 1.541 176.956 175.510 -0.159 0.000 1.023 287 N CA 1.777 54.745 53.050 -0.135 0.000 0.857 287 N CB 0.241 38.665 38.487 -0.105 0.000 1.013 287 N HN 0.831 nan 8.380 nan 0.000 0.426 288 A N 0.622 123.320 122.820 -0.204 0.000 1.930 288 A HA -0.024 4.319 4.320 0.038 0.000 0.217 288 A C 2.512 179.963 177.584 -0.222 0.000 1.175 288 A CA 1.115 53.028 52.037 -0.207 0.000 0.627 288 A CB -0.554 18.308 19.000 -0.230 0.000 0.815 288 A HN 0.211 nan 8.150 nan 0.000 0.443 289 V N 0.107 119.831 119.914 -0.316 0.000 2.283 289 V HA -0.240 3.903 4.120 0.038 0.000 0.243 289 V C 2.376 178.374 176.094 -0.160 0.000 1.039 289 V CA 2.274 64.398 62.300 -0.294 0.000 1.016 289 V CB -0.673 30.834 31.823 -0.527 0.000 0.650 289 V HN 0.533 nan 8.190 nan 0.000 0.449 290 K N 0.533 120.843 120.400 -0.149 0.000 2.152 290 K HA -0.106 4.237 4.320 0.038 0.000 0.206 290 K C 1.269 177.828 176.600 -0.068 0.000 1.048 290 K CA 1.377 57.610 56.287 -0.090 0.000 0.933 290 K CB -0.160 32.291 32.500 -0.083 0.000 0.721 290 K HN 0.454 nan 8.250 nan 0.000 0.447 291 N N 0.912 119.565 118.700 -0.078 0.000 2.238 291 N HA 0.047 4.809 4.740 0.038 0.000 0.222 291 N C -0.776 174.705 175.510 -0.048 0.000 1.133 291 N CA 0.058 53.075 53.050 -0.055 0.000 0.854 291 N CB 0.624 39.078 38.487 -0.055 0.000 1.041 291 N HN 0.120 nan 8.380 nan 0.000 0.510 292 N N 1.148 119.816 118.700 -0.053 0.000 2.740 292 N HA -0.183 4.580 4.740 0.038 0.000 0.248 292 N C -0.238 175.245 175.510 -0.045 0.000 1.062 292 N CA 0.524 53.553 53.050 -0.036 0.000 0.704 292 N CB -0.962 37.520 38.487 -0.009 0.000 0.968 292 N HN 0.469 nan 8.380 nan 0.000 0.547 293 R N -0.017 120.430 120.500 -0.088 0.000 2.696 293 R HA 0.277 4.640 4.340 0.038 0.000 0.355 293 R C -0.314 175.897 176.300 -0.148 0.000 1.138 293 R CA -0.141 55.879 56.100 -0.134 0.000 1.059 293 R CB 0.903 31.106 30.300 -0.163 0.000 1.380 293 R HN -0.075 nan 8.270 nan 0.000 0.578 294 V N 1.213 121.071 119.914 -0.095 0.000 2.357 294 V HA 0.265 4.408 4.120 0.038 0.000 0.284 294 V C -0.331 175.744 176.094 -0.031 0.000 1.018 294 V CA -0.708 61.558 62.300 -0.056 0.000 0.841 294 V CB 1.952 33.788 31.823 0.021 0.000 0.991 294 V HN 0.151 nan 8.190 nan 0.000 0.437 295 D N 4.224 124.581 120.400 -0.071 0.000 2.375 295 D HA 0.502 5.165 4.640 0.038 0.000 0.247 295 D C -0.794 175.448 176.300 -0.096 0.000 1.061 295 D CA -0.360 53.599 54.000 -0.068 0.000 0.834 295 D CB 2.894 43.642 40.800 -0.087 0.000 1.247 295 D HN 0.231 nan 8.370 nan 0.000 0.489 296 I N 2.489 123.032 120.570 -0.045 0.000 2.315 296 I HA 0.162 4.354 4.170 0.038 0.000 0.291 296 I C 0.335 176.375 176.117 -0.128 0.000 1.006 296 I CA -0.625 60.647 61.300 -0.046 0.000 1.265 296 I CB 1.303 39.355 38.000 0.086 0.000 1.387 296 I HN 0.106 nan 8.210 nan 0.000 0.475 297 V N 2.616 122.371 119.914 -0.265 0.000 3.126 297 V HA 0.600 4.743 4.120 0.038 0.000 0.314 297 V C -0.343 175.626 176.094 -0.209 0.000 1.138 297 V CA -0.954 61.151 62.300 -0.326 0.000 1.034 297 V CB 2.027 33.327 31.823 -0.872 0.000 1.075 297 V HN 0.665 nan 8.190 nan 0.000 0.442 298 D N 1.060 121.438 120.400 -0.038 0.000 2.339 298 D HA 0.150 4.812 4.640 0.038 0.000 0.256 298 D C 0.978 177.325 176.300 0.079 0.000 1.214 298 D CA -0.025 54.002 54.000 0.047 0.000 0.877 298 D CB 1.328 42.201 40.800 0.122 0.000 1.111 298 D HN 0.744 nan 8.370 nan 0.000 0.478 299 R N 3.417 123.910 120.500 -0.011 0.000 2.115 299 R HA -0.132 4.231 4.340 0.038 0.000 0.230 299 R C 0.965 177.297 176.300 0.054 0.000 1.111 299 R CA 1.154 57.255 56.100 0.002 0.000 0.976 299 R CB 0.221 30.482 30.300 -0.066 0.000 0.870 299 R HN 0.486 nan 8.270 nan 0.000 0.445 300 D N -0.158 120.262 120.400 0.033 0.000 2.117 300 D HA -0.140 4.523 4.640 0.038 0.000 0.197 300 D C 1.890 178.236 176.300 0.077 0.000 0.987 300 D CA 1.291 55.328 54.000 0.063 0.000 0.829 300 D CB -0.061 40.755 40.800 0.026 0.000 0.961 300 D HN 0.109 nan 8.370 nan 0.000 0.460 301 V N -0.372 119.599 119.914 0.094 0.000 2.323 301 V HA -0.184 3.959 4.120 0.038 0.000 0.244 301 V C 2.094 178.191 176.094 0.006 0.000 1.041 301 V CA 1.259 63.593 62.300 0.056 0.000 1.025 301 V CB -0.464 31.422 31.823 0.105 0.000 0.656 301 V HN 0.217 nan 8.190 nan 0.000 0.451 302 W N -0.282 120.967 121.300 -0.086 0.000 2.481 302 W HA 0.207 4.888 4.660 0.034 0.000 0.293 302 W C 2.442 178.897 176.519 -0.108 0.000 1.201 302 W CA 1.316 58.594 57.345 -0.111 0.000 1.328 302 W CB -0.366 29.026 29.460 -0.112 0.000 1.112 302 W HN 0.171 nan 8.180 nan 0.000 0.546 303 A N -0.457 122.439 122.820 0.126 0.000 1.963 303 A HA 0.141 4.484 4.320 0.038 0.000 0.207 303 A C 1.938 179.516 177.584 -0.011 0.000 1.243 303 A CA 0.463 52.542 52.037 0.070 0.000 0.728 303 A CB -0.173 18.872 19.000 0.075 0.000 0.895 303 A HN 0.138 nan 8.150 nan 0.000 0.467 304 R N -0.475 120.034 120.500 0.015 0.000 2.189 304 R HA 0.141 4.503 4.340 0.038 0.000 0.203 304 R C 2.145 178.450 176.300 0.007 0.000 1.012 304 R CA 1.088 57.198 56.100 0.017 0.000 1.015 304 R CB -0.076 30.313 30.300 0.148 0.000 0.938 304 R HN 0.409 nan 8.270 nan 0.000 0.472 305 S N 0.665 116.366 115.700 0.002 0.000 2.348 305 S HA -0.008 4.484 4.470 0.038 0.000 0.219 305 S C 0.562 175.079 174.600 -0.139 0.000 1.033 305 S CA 0.433 58.642 58.200 0.015 0.000 0.974 305 S CB 0.034 63.222 63.200 -0.021 0.000 0.868 305 S HN 0.272 nan 8.310 nan 0.000 0.459 306 R N 0.710 121.008 120.500 -0.336 0.000 3.641 306 R HA -0.139 4.223 4.340 0.038 0.000 0.286 306 R C 0.304 176.521 176.300 -0.138 0.000 1.153 306 R CA 0.243 56.006 56.100 -0.561 0.000 0.775 306 R CB -2.247 27.637 30.300 -0.693 0.000 1.215 306 R HN 0.474 nan 8.270 nan 0.000 0.474 307 G N -0.790 107.977 108.800 -0.055 0.000 2.820 307 G HA2 0.567 4.550 3.960 0.038 0.000 0.291 307 G HA3 0.567 4.550 3.960 0.038 0.000 0.291 307 G C 0.960 175.842 174.900 -0.030 0.000 1.323 307 G CA -0.860 44.224 45.100 -0.026 0.000 1.055 307 G HN 0.024 nan 8.290 nan 0.000 0.520 308 L N -0.069 121.063 121.223 -0.151 0.000 2.027 308 L HA -0.025 4.338 4.340 0.038 0.000 0.206 308 L C 2.723 179.608 176.870 0.024 0.000 1.074 308 L CA 0.570 55.262 54.840 -0.248 0.000 0.745 308 L CB -0.376 41.405 42.059 -0.464 0.000 0.898 308 L HN 0.379 nan 8.230 nan 0.000 0.433 309 I N 0.331 120.904 120.570 0.005 0.000 2.179 309 I HA -0.241 3.952 4.170 0.038 0.000 0.242 309 I C 2.903 179.034 176.117 0.024 0.000 1.088 309 I CA 1.907 63.232 61.300 0.042 0.000 1.357 309 I CB -1.111 36.901 38.000 0.020 0.000 1.051 309 I HN 0.369 nan 8.210 nan 0.000 0.409 310 S N 1.105 116.793 115.700 -0.020 0.000 2.368 310 S HA -0.159 4.334 4.470 0.038 0.000 0.225 310 S C 2.170 176.669 174.600 -0.169 0.000 1.030 310 S CA 1.446 59.590 58.200 -0.093 0.000 0.999 310 S CB -0.858 62.274 63.200 -0.112 0.000 0.844 310 S HN 0.562 nan 8.310 nan 0.000 0.459 311 S N 2.091 117.747 115.700 -0.074 0.000 2.383 311 S HA -0.099 4.394 4.470 0.038 0.000 0.227 311 S C 1.755 176.380 174.600 0.043 0.000 1.026 311 S CA 1.022 59.136 58.200 -0.142 0.000 0.981 311 S CB -0.685 62.626 63.200 0.185 0.000 0.818 311 S HN 0.673 nan 8.310 nan 0.000 0.472 312 E N 1.228 121.536 120.200 0.180 0.000 2.085 312 E HA -0.135 4.238 4.350 0.038 0.000 0.194 312 E C 2.285 178.918 176.600 0.055 0.000 0.994 312 E CA 1.329 57.862 56.400 0.222 0.000 0.801 312 E CB -0.112 29.749 29.700 0.268 0.000 0.743 312 E HN 0.531 nan 8.360 nan 0.000 0.453 313 E N 0.271 120.456 120.200 -0.025 0.000 2.106 313 E HA -0.160 4.213 4.350 0.038 0.000 0.192 313 E C 2.061 178.562 176.600 -0.164 0.000 0.984 313 E CA 1.012 57.360 56.400 -0.087 0.000 0.806 313 E CB -0.139 29.527 29.700 -0.057 0.000 0.750 313 E HN 0.367 nan 8.360 nan 0.000 0.458 314 M N 0.362 119.763 119.600 -0.332 0.000 2.117 314 M HA -0.118 4.385 4.480 0.038 0.000 0.262 314 M C 2.404 178.645 176.300 -0.098 0.000 1.065 314 M CA 1.669 56.635 55.300 -0.557 0.000 1.114 314 M CB -0.276 31.441 32.600 -1.472 0.000 1.361 314 M HN 0.059 nan 8.290 nan 0.000 0.408 315 A N 0.244 123.086 122.820 0.037 0.000 1.898 315 A HA -0.193 4.149 4.320 0.038 0.000 0.216 315 A C 2.150 179.543 177.584 -0.318 0.000 1.181 315 A CA 1.887 53.951 52.037 0.046 0.000 0.620 315 A CB -0.654 18.445 19.000 0.165 0.000 0.819 315 A HN 0.456 nan 8.150 nan 0.000 0.442 316 K N -0.179 119.802 120.400 -0.698 0.000 2.057 316 K HA -0.219 4.124 4.320 0.038 0.000 0.207 316 K C 2.048 178.497 176.600 -0.251 0.000 1.049 316 K CA 1.759 57.561 56.287 -0.808 0.000 0.931 316 K CB -0.179 31.936 32.500 -0.642 0.000 0.714 316 K HN 0.624 nan 8.250 nan 0.000 0.440 317 E N 0.555 120.711 120.200 -0.073 0.000 2.110 317 E HA -0.181 4.192 4.350 0.038 0.000 0.193 317 E C 2.052 178.736 176.600 0.139 0.000 0.988 317 E CA 0.959 57.411 56.400 0.086 0.000 0.804 317 E CB -0.027 29.819 29.700 0.243 0.000 0.745 317 E HN 0.334 nan 8.360 nan 0.000 0.458 318 L N 0.197 121.543 121.223 0.204 0.000 2.083 318 L HA -0.179 4.184 4.340 0.038 0.000 0.209 318 L C 2.499 179.392 176.870 0.038 0.000 1.083 318 L CA 0.619 55.615 54.840 0.260 0.000 0.752 318 L CB -0.355 41.942 42.059 0.395 0.000 0.899 318 L HN 0.110 nan 8.230 nan 0.000 0.433 319 V N 0.079 119.974 119.914 -0.032 0.000 2.255 319 V HA -0.316 3.827 4.120 0.038 0.000 0.247 319 V C 2.390 178.420 176.094 -0.106 0.000 1.051 319 V CA 2.064 64.312 62.300 -0.087 0.000 1.018 319 V CB -0.507 31.285 31.823 -0.051 0.000 0.641 319 V HN 0.472 nan 8.190 nan 0.000 0.445 320 E N -0.023 120.144 120.200 -0.055 0.000 2.058 320 E HA -0.212 4.161 4.350 0.038 0.000 0.194 320 E C 2.216 178.798 176.600 -0.030 0.000 0.997 320 E CA 1.406 57.788 56.400 -0.030 0.000 0.801 320 E CB -0.271 29.429 29.700 0.001 0.000 0.746 320 E HN 0.497 nan 8.360 nan 0.000 0.450 321 L N 1.019 122.247 121.223 0.008 0.000 2.083 321 L HA -0.184 4.179 4.340 0.038 0.000 0.209 321 L C 2.673 179.508 176.870 -0.058 0.000 1.083 321 L CA 1.336 56.222 54.840 0.077 0.000 0.752 321 L CB -0.545 41.670 42.059 0.261 0.000 0.899 321 L HN 0.213 nan 8.230 nan 0.000 0.433 322 S N -0.664 114.743 115.700 -0.488 0.000 2.453 322 S HA -0.135 4.358 4.470 0.038 0.000 0.231 322 S C 1.745 176.152 174.600 -0.321 0.000 1.005 322 S CA 0.676 58.336 58.200 -0.899 0.000 0.949 322 S CB -0.160 62.264 63.200 -1.294 0.000 0.774 322 S HN 0.406 nan 8.310 nan 0.000 0.510 323 K N 0.708 121.000 120.400 -0.180 0.000 2.374 323 K HA 0.233 4.575 4.320 0.038 0.000 0.196 323 K C 0.079 176.658 176.600 -0.036 0.000 1.023 323 K CA -0.084 56.150 56.287 -0.088 0.000 1.103 323 K CB 0.268 32.727 32.500 -0.067 0.000 0.848 323 K HN 0.347 nan 8.250 nan 0.000 0.528 324 K N 1.684 122.074 120.400 -0.017 0.000 2.380 324 K HA 0.005 4.348 4.320 0.038 0.000 0.267 324 K C -0.141 176.471 176.600 0.019 0.000 0.990 324 K CA -0.037 56.258 56.287 0.014 0.000 0.946 324 K CB 0.423 32.947 32.500 0.039 0.000 0.937 324 K HN -0.060 nan 8.250 nan 0.000 0.491 325 E N 2.388 122.599 120.200 0.019 0.000 2.708 325 E HA -0.153 4.220 4.350 0.038 0.000 0.260 325 E C -0.344 176.275 176.600 0.030 0.000 0.937 325 E CA 0.784 57.196 56.400 0.020 0.000 0.953 325 E CB 0.284 29.994 29.700 0.016 0.000 0.915 325 E HN 0.245 nan 8.360 nan 0.000 0.487 326 Q N 0.000 119.817 119.800 0.029 0.000 2.315 326 Q HA 0.000 4.363 4.340 0.038 0.000 0.214 326 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 326 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481