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 3li2_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 KELVELSK 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 -0.267 115.427 115.700 -0.011 0.000 2.903 37 S HA 0.943 5.366 4.470 -0.078 0.000 0.314 37 S C -0.372 174.220 174.600 -0.015 0.000 1.177 37 S CA -0.143 58.050 58.200 -0.012 0.000 0.859 37 S CB 1.629 64.823 63.200 -0.011 0.000 1.265 37 S HN 1.631 nan 8.310 nan 0.000 0.584 38 T N 0.256 114.800 114.554 -0.016 0.000 2.916 38 T HA 0.689 4.992 4.350 -0.078 0.000 0.292 38 T C -1.432 173.256 174.700 -0.020 0.000 1.055 38 T CA -0.737 61.352 62.100 -0.019 0.000 1.009 38 T CB 0.802 69.659 68.868 -0.018 0.000 1.118 38 T HN 0.558 nan 8.240 nan 0.000 0.497 39 I N 2.726 123.281 120.570 -0.025 0.000 2.382 39 I HA 0.306 4.429 4.170 -0.078 0.000 0.285 39 I C 0.233 176.332 176.117 -0.029 0.000 1.007 39 I CA -0.564 60.720 61.300 -0.027 0.000 1.142 39 I CB 1.840 39.821 38.000 -0.032 0.000 1.289 39 I HN 0.456 nan 8.210 nan 0.000 0.453 40 S N 4.997 120.681 115.700 -0.026 0.000 2.528 40 S HA 0.373 4.797 4.470 -0.078 0.000 0.277 40 S C -0.423 174.159 174.600 -0.030 0.000 1.297 40 S CA -0.320 57.864 58.200 -0.026 0.000 1.052 40 S CB 1.256 64.444 63.200 -0.021 0.000 0.917 40 S HN 0.424 nan 8.310 nan 0.000 0.492 41 V N 5.418 125.312 119.914 -0.034 0.000 2.686 41 V HA 0.467 4.540 4.120 -0.078 0.000 0.306 41 V C -1.074 174.999 176.094 -0.035 0.000 1.065 41 V CA -0.951 61.326 62.300 -0.039 0.000 0.894 41 V CB 1.824 33.616 31.823 -0.052 0.000 1.004 41 V HN 0.817 nan 8.190 nan 0.000 0.424 42 K N 5.216 125.598 120.400 -0.029 0.000 2.338 42 K HA 0.275 4.549 4.320 -0.078 0.000 0.290 42 K C -0.320 176.264 176.600 -0.027 0.000 1.069 42 K CA -0.294 55.980 56.287 -0.023 0.000 0.941 42 K CB 0.544 33.035 32.500 -0.015 0.000 1.023 42 K HN 0.900 nan 8.250 nan 0.000 0.477 43 D N 1.748 122.131 120.400 -0.028 0.000 2.507 43 D HA 0.028 4.621 4.640 -0.078 0.000 0.280 43 D C 0.781 177.075 176.300 -0.011 0.000 1.219 43 D CA -0.244 53.738 54.000 -0.029 0.000 1.085 43 D CB 0.484 41.259 40.800 -0.043 0.000 1.134 43 D HN 0.162 nan 8.370 nan 0.000 0.583 44 E N -0.506 119.693 120.200 -0.001 0.000 2.077 44 E HA -0.127 4.177 4.350 -0.078 0.000 0.193 44 E C 1.597 178.203 176.600 0.009 0.000 0.989 44 E CA 0.983 57.391 56.400 0.014 0.000 0.800 44 E CB -0.329 29.390 29.700 0.031 0.000 0.746 44 E HN 0.435 nan 8.360 nan 0.000 0.452 45 N N 0.031 118.734 118.700 0.004 0.000 2.171 45 N HA -0.028 4.665 4.740 -0.078 0.000 0.184 45 N C 1.191 176.701 175.510 -0.001 0.000 1.021 45 N CA 1.367 54.419 53.050 0.003 0.000 0.854 45 N CB 0.262 38.749 38.487 0.001 0.000 0.994 45 N HN 0.217 nan 8.380 nan 0.000 0.426 46 G N -1.159 107.637 108.800 -0.006 0.000 2.336 46 G HA2 0.077 3.990 3.960 -0.078 0.000 0.286 46 G HA3 0.077 3.990 3.960 -0.078 0.000 0.286 46 G C -1.359 173.532 174.900 -0.014 0.000 1.269 46 G CA -0.395 44.700 45.100 -0.008 0.000 0.873 46 G HN 0.025 nan 8.290 nan 0.000 0.494 47 T N 0.249 114.795 114.554 -0.014 0.000 2.769 47 T HA 0.471 4.775 4.350 -0.078 0.000 0.293 47 T C 0.251 174.938 174.700 -0.021 0.000 0.931 47 T CA -0.102 61.987 62.100 -0.018 0.000 1.139 47 T CB -0.111 68.747 68.868 -0.016 0.000 0.881 47 T HN 0.769 nan 8.240 nan 0.000 0.532 48 V N 6.746 126.643 119.914 -0.028 0.000 2.617 48 V HA 0.412 4.485 4.120 -0.078 0.000 0.298 48 V C 0.456 176.531 176.094 -0.031 0.000 1.048 48 V CA -0.771 61.510 62.300 -0.031 0.000 0.964 48 V CB 1.735 33.534 31.823 -0.041 0.000 1.004 48 V HN 0.772 nan 8.190 nan 0.000 0.466 49 K N 3.195 123.578 120.400 -0.029 0.000 2.299 49 K HA 0.479 4.753 4.320 -0.078 0.000 0.268 49 K C -1.074 175.507 176.600 -0.031 0.000 1.075 49 K CA -0.324 55.947 56.287 -0.027 0.000 0.936 49 K CB 1.480 33.967 32.500 -0.022 0.000 1.228 49 K HN 0.409 nan 8.250 nan 0.000 0.454 50 V N 4.849 124.742 119.914 -0.035 0.000 2.481 50 V HA 0.219 4.293 4.120 -0.078 0.000 0.286 50 V C -2.176 173.899 176.094 -0.032 0.000 1.042 50 V CA -2.340 59.937 62.300 -0.039 0.000 0.928 50 V CB 1.329 33.124 31.823 -0.048 0.000 0.986 50 V HN 0.552 nan 8.190 nan 0.000 0.462 51 P HA 0.213 nan 4.420 nan 0.000 0.271 51 P C 0.584 177.869 177.300 -0.025 0.000 1.216 51 P CA -0.285 62.801 63.100 -0.024 0.000 0.771 51 P CB 0.632 32.319 31.700 -0.022 0.000 0.864 52 K N 2.261 122.648 120.400 -0.022 0.000 2.044 52 K HA -0.194 4.079 4.320 -0.078 0.000 0.210 52 K C 1.245 177.833 176.600 -0.019 0.000 1.049 52 K CA 1.954 58.228 56.287 -0.021 0.000 0.927 52 K CB -0.389 32.101 32.500 -0.017 0.000 0.713 52 K HN 0.661 nan 8.250 nan 0.000 0.443 53 D N 0.785 121.175 120.400 -0.016 0.000 2.371 53 D HA -0.047 4.547 4.640 -0.078 0.000 0.234 53 D C -0.009 176.283 176.300 -0.015 0.000 1.049 53 D CA 0.070 54.062 54.000 -0.013 0.000 0.907 53 D CB -0.287 40.506 40.800 -0.011 0.000 0.891 53 D HN 0.015 nan 8.370 nan 0.000 0.531 54 A N 0.731 123.540 122.820 -0.019 0.000 2.572 54 A HA -0.044 4.229 4.320 -0.078 0.000 0.256 54 A C 1.144 178.719 177.584 -0.016 0.000 1.041 54 A CA 0.206 52.230 52.037 -0.021 0.000 0.790 54 A CB 0.280 19.262 19.000 -0.029 0.000 0.947 54 A HN 0.034 nan 8.150 nan 0.000 0.518 55 K N 1.802 122.195 120.400 -0.011 0.000 2.344 55 K HA 0.110 4.384 4.320 -0.078 0.000 0.200 55 K C 0.403 177.001 176.600 -0.002 0.000 1.132 55 K CA 0.899 57.183 56.287 -0.005 0.000 0.935 55 K CB 0.231 32.730 32.500 -0.002 0.000 1.089 55 K HN 0.747 nan 8.250 nan 0.000 0.496 56 R N 1.399 121.897 120.500 -0.004 0.000 2.198 56 R HA 0.451 4.745 4.340 -0.078 0.000 0.339 56 R C -0.317 175.979 176.300 -0.006 0.000 1.020 56 R CA -0.123 55.977 56.100 -0.000 0.000 0.864 56 R CB 0.815 31.115 30.300 0.001 0.000 1.105 56 R HN -0.003 nan 8.270 nan 0.000 0.463 57 I N 3.365 123.933 120.570 -0.003 0.000 2.406 57 I HA 0.308 4.431 4.170 -0.078 0.000 0.290 57 I C -0.241 175.871 176.117 -0.007 0.000 0.999 57 I CA -1.186 60.106 61.300 -0.012 0.000 1.124 57 I CB 2.013 40.005 38.000 -0.014 0.000 1.289 57 I HN 0.204 nan 8.210 nan 0.000 0.441 58 V N 6.735 126.638 119.914 -0.018 0.000 2.427 58 V HA 0.427 4.500 4.120 -0.078 0.000 0.286 58 V C 0.051 176.133 176.094 -0.019 0.000 1.034 58 V CA -0.620 61.669 62.300 -0.018 0.000 0.893 58 V CB 1.925 33.732 31.823 -0.027 0.000 0.982 58 V HN 0.560 nan 8.190 nan 0.000 0.452 59 V N 4.326 124.242 119.914 0.002 0.000 2.680 59 V HA 0.616 4.690 4.120 -0.078 0.000 0.309 59 V C -0.130 176.007 176.094 0.071 0.000 1.052 59 V CA -0.554 61.795 62.300 0.081 0.000 0.908 59 V CB 2.005 33.922 31.823 0.157 0.000 1.001 59 V HN 0.675 nan 8.190 nan 0.000 0.431 60 L N 1.400 122.740 121.223 0.195 0.000 2.906 60 L HA 0.556 4.850 4.340 -0.078 0.000 0.255 60 L C 0.476 177.406 176.870 0.100 0.000 1.166 60 L CA 0.270 55.151 54.840 0.068 0.000 0.977 60 L CB 0.365 42.341 42.059 -0.137 0.000 1.313 60 L HN 0.746 nan 8.230 nan 0.000 0.549 61 E N -1.357 118.845 120.200 0.003 0.000 2.340 61 E HA 0.197 4.501 4.350 -0.078 0.000 0.273 61 E C -0.329 176.027 176.600 -0.406 0.000 0.891 61 E CA -0.582 55.580 56.400 -0.396 0.000 0.757 61 E CB 1.905 31.166 29.700 -0.731 0.000 1.231 61 E HN -0.080 nan 8.360 nan 0.000 0.439 62 Y N 0.635 120.806 120.300 -0.214 0.000 2.241 62 Y HA -0.269 4.235 4.550 -0.077 0.000 0.286 62 Y C 2.517 178.301 175.900 -0.195 0.000 1.166 62 Y CA 1.844 59.841 58.100 -0.171 0.000 1.203 62 Y CB -0.492 37.888 38.460 -0.134 0.000 0.977 62 Y HN 0.462 nan 8.280 nan 0.000 0.529 63 S N -0.339 115.255 115.700 -0.175 0.000 2.383 63 S HA -0.171 4.252 4.470 -0.078 0.000 0.227 63 S C 1.752 176.330 174.600 -0.038 0.000 1.026 63 S CA 1.130 59.231 58.200 -0.165 0.000 0.981 63 S CB -1.094 61.953 63.200 -0.255 0.000 0.818 63 S HN 0.292 nan 8.310 nan 0.000 0.472 64 F N 2.721 122.710 119.950 0.065 0.000 2.293 64 F HA 0.332 4.818 4.527 -0.068 0.000 0.300 64 F C 2.790 178.611 175.800 0.035 0.000 1.086 64 F CA -0.272 57.758 58.000 0.050 0.000 1.375 64 F CB -1.388 37.626 39.000 0.023 0.000 1.045 64 F HN 0.335 nan 8.300 nan 0.000 0.516 65 A N -0.027 122.880 122.820 0.146 0.000 1.933 65 A HA -0.218 4.056 4.320 -0.078 0.000 0.218 65 A C 2.244 179.876 177.584 0.080 0.000 1.175 65 A CA 1.855 53.935 52.037 0.071 0.000 0.628 65 A CB -0.953 18.052 19.000 0.009 0.000 0.814 65 A HN 0.415 nan 8.150 nan 0.000 0.444 66 D N 0.163 120.614 120.400 0.085 0.000 2.117 66 D HA -0.090 4.504 4.640 -0.078 0.000 0.198 66 D C 2.080 178.473 176.300 0.155 0.000 0.982 66 D CA 1.345 55.395 54.000 0.085 0.000 0.828 66 D CB -0.085 40.740 40.800 0.043 0.000 0.967 66 D HN 0.325 nan 8.370 nan 0.000 0.464 67 A N 1.172 124.135 122.820 0.238 0.000 1.902 67 A HA -0.114 4.159 4.320 -0.078 0.000 0.217 67 A C 2.614 180.347 177.584 0.248 0.000 1.181 67 A CA 0.909 53.181 52.037 0.392 0.000 0.623 67 A CB -0.793 18.443 19.000 0.394 0.000 0.818 67 A HN 0.334 nan 8.150 nan 0.000 0.443 68 L N -0.843 120.471 121.223 0.151 0.000 2.017 68 L HA -0.222 4.072 4.340 -0.078 0.000 0.208 68 L C 3.154 180.080 176.870 0.093 0.000 1.073 68 L CA 1.191 56.084 54.840 0.090 0.000 0.745 68 L CB -0.703 41.393 42.059 0.061 0.000 0.894 68 L HN 0.457 nan 8.230 nan 0.000 0.432 69 A N 0.136 123.013 122.820 0.094 0.000 1.948 69 A HA -0.215 4.059 4.320 -0.078 0.000 0.220 69 A C 2.362 180.007 177.584 0.102 0.000 1.177 69 A CA 1.877 53.964 52.037 0.083 0.000 0.636 69 A CB -0.675 18.366 19.000 0.069 0.000 0.815 69 A HN 0.441 nan 8.150 nan 0.000 0.449 70 A N -1.236 121.674 122.820 0.150 0.000 2.235 70 A HA 0.348 4.622 4.320 -0.078 0.000 0.208 70 A C 1.382 179.081 177.584 0.191 0.000 1.172 70 A CA 0.739 52.880 52.037 0.173 0.000 0.786 70 A CB -0.363 18.759 19.000 0.203 0.000 0.804 70 A HN 0.449 nan 8.150 nan 0.000 0.479 71 L N -0.696 120.616 121.223 0.149 0.000 3.066 71 L HA 0.198 4.491 4.340 -0.078 0.000 0.265 71 L C -0.606 176.300 176.870 0.061 0.000 1.232 71 L CA -0.337 54.559 54.840 0.093 0.000 1.031 71 L CB -0.005 42.078 42.059 0.040 0.000 1.379 71 L HN 0.103 nan 8.230 nan 0.000 0.563 72 D N 0.187 120.626 120.400 0.066 0.000 2.701 72 D HA -0.157 4.437 4.640 -0.078 0.000 0.235 72 D C -0.278 176.046 176.300 0.040 0.000 1.155 72 D CA 0.686 54.716 54.000 0.050 0.000 0.649 72 D CB -1.187 39.638 40.800 0.043 0.000 1.050 72 D HN 0.042 nan 8.370 nan 0.000 0.425 73 V N 0.002 119.940 119.914 0.041 0.000 2.555 73 V HA 0.358 4.431 4.120 -0.078 0.000 0.302 73 V C 0.315 176.431 176.094 0.036 0.000 1.038 73 V CA -0.765 61.554 62.300 0.030 0.000 0.887 73 V CB 2.396 34.229 31.823 0.017 0.000 0.991 73 V HN -0.046 nan 8.190 nan 0.000 0.434 74 K N 5.972 126.392 120.400 0.035 0.000 2.358 74 K HA 0.532 4.806 4.320 -0.078 0.000 0.260 74 K C -2.694 173.929 176.600 0.037 0.000 0.956 74 K CA -1.586 54.727 56.287 0.042 0.000 0.834 74 K CB 2.043 34.575 32.500 0.053 0.000 1.102 74 K HN 0.415 nan 8.250 nan 0.000 0.431 75 P HA 0.024 nan 4.420 nan 0.000 0.276 75 P C 0.749 178.081 177.300 0.054 0.000 1.252 75 P CA -0.536 62.578 63.100 0.022 0.000 0.802 75 P CB 1.018 32.714 31.700 -0.007 0.000 1.035 76 V N -1.931 118.015 119.914 0.054 0.000 3.125 76 V HA 0.393 4.466 4.120 -0.078 0.000 0.249 76 V C 0.793 176.959 176.094 0.120 0.000 1.113 76 V CA 1.024 63.376 62.300 0.086 0.000 1.106 76 V CB -0.669 31.187 31.823 0.054 0.000 0.768 76 V HN 0.624 nan 8.190 nan 0.000 0.468 77 G N 0.305 109.148 108.800 0.071 0.000 2.542 77 G HA2 0.760 4.674 3.960 -0.078 0.000 0.311 77 G HA3 0.760 4.674 3.960 -0.078 0.000 0.311 77 G C -1.261 173.634 174.900 -0.008 0.000 1.298 77 G CA -0.742 44.403 45.100 0.074 0.000 0.973 77 G HN 0.250 nan 8.290 nan 0.000 0.487 78 I N 1.020 121.579 120.570 -0.017 0.000 2.569 78 I HA 0.441 4.565 4.170 -0.078 0.000 0.290 78 I C 0.283 176.364 176.117 -0.059 0.000 1.088 78 I CA -1.141 60.073 61.300 -0.143 0.000 1.047 78 I CB 2.474 40.194 38.000 -0.466 0.000 1.237 78 I HN 0.574 nan 8.210 nan 0.000 0.421 79 A N 4.074 126.827 122.820 -0.111 0.000 2.671 79 A HA 0.306 4.579 4.320 -0.078 0.000 0.306 79 A C 0.213 177.658 177.584 -0.231 0.000 1.473 79 A CA -0.261 51.704 52.037 -0.120 0.000 1.155 79 A CB -0.525 18.402 19.000 -0.121 0.000 1.123 79 A HN 0.756 nan 8.150 nan 0.000 0.545 80 D N 1.309 121.661 120.400 -0.080 0.000 2.538 80 D HA 0.075 4.668 4.640 -0.078 0.000 0.231 80 D C -0.234 176.160 176.300 0.157 0.000 1.229 80 D CA -0.086 53.932 54.000 0.031 0.000 0.828 80 D CB -0.138 40.809 40.800 0.246 0.000 1.035 80 D HN 0.448 nan 8.370 nan 0.000 0.495 81 D N 0.032 120.464 120.400 0.052 0.000 3.059 81 D HA -0.185 4.409 4.640 -0.078 0.000 0.220 81 D C 1.319 177.668 176.300 0.082 0.000 1.169 81 D CA 1.283 55.328 54.000 0.075 0.000 0.902 81 D CB -1.480 39.398 40.800 0.130 0.000 1.116 81 D HN 0.626 nan 8.370 nan 0.000 0.417 82 G N 0.159 109.012 108.800 0.089 0.000 2.175 82 G HA2 -0.373 3.541 3.960 -0.078 0.000 0.265 82 G HA3 -0.373 3.541 3.960 -0.078 0.000 0.265 82 G C 0.267 175.222 174.900 0.092 0.000 0.979 82 G CA 0.920 46.069 45.100 0.081 0.000 0.663 82 G HN 0.453 nan 8.290 nan 0.000 0.533 83 K N 0.580 121.057 120.400 0.129 0.000 2.499 83 K HA 0.249 4.523 4.320 -0.078 0.000 0.215 83 K C 1.562 178.246 176.600 0.139 0.000 1.041 83 K CA -0.003 56.348 56.287 0.106 0.000 1.031 83 K CB 0.873 33.418 32.500 0.075 0.000 1.479 83 K HN 0.474 nan 8.250 nan 0.000 0.518 84 K N 1.961 122.451 120.400 0.150 0.000 2.173 84 K HA -0.224 4.050 4.320 -0.078 0.000 0.207 84 K C 0.857 177.522 176.600 0.109 0.000 1.046 84 K CA 1.498 57.905 56.287 0.200 0.000 0.929 84 K CB 0.039 32.631 32.500 0.154 0.000 0.720 84 K HN 0.215 nan 8.250 nan 0.000 0.453 85 K N 0.555 120.980 120.400 0.041 0.000 2.362 85 K HA -0.041 4.233 4.320 -0.078 0.000 0.200 85 K C 1.953 178.504 176.600 -0.081 0.000 1.046 85 K CA 0.795 57.075 56.287 -0.012 0.000 0.952 85 K CB -0.074 32.414 32.500 -0.019 0.000 0.753 85 K HN 0.283 nan 8.250 nan 0.000 0.466 86 R N 0.956 121.381 120.500 -0.126 0.000 2.280 86 R HA 0.088 4.382 4.340 -0.078 0.000 0.207 86 R C 0.624 176.582 176.300 -0.570 0.000 1.043 86 R CA 0.354 56.233 56.100 -0.367 0.000 1.006 86 R CB -0.173 29.866 30.300 -0.433 0.000 0.885 86 R HN 0.151 nan 8.270 nan 0.000 0.467 87 I N 1.996 122.410 120.570 -0.260 0.000 2.347 87 I HA 0.057 4.181 4.170 -0.078 0.000 0.294 87 I C 0.730 176.787 176.117 -0.101 0.000 1.090 87 I CA -0.335 60.876 61.300 -0.149 0.000 1.314 87 I CB 0.577 38.589 38.000 0.020 0.000 1.423 87 I HN 0.030 nan 8.210 nan 0.000 0.503 88 I N 6.513 127.009 120.570 -0.122 0.000 2.993 88 I HA -0.181 3.942 4.170 -0.078 0.000 0.301 88 I C 1.743 177.842 176.117 -0.030 0.000 1.229 88 I CA 0.609 61.863 61.300 -0.076 0.000 1.435 88 I CB 0.593 38.545 38.000 -0.080 0.000 1.328 88 I HN 0.700 nan 8.210 nan 0.000 0.584 89 K N 6.207 126.596 120.400 -0.018 0.000 2.020 89 K HA -0.153 4.120 4.320 -0.078 0.000 0.212 89 K C -0.973 175.634 176.600 0.012 0.000 1.050 89 K CA 2.179 58.466 56.287 0.001 0.000 0.929 89 K CB -0.822 31.679 32.500 0.002 0.000 0.714 89 K HN 0.526 nan 8.250 nan 0.000 0.443 90 P HA -0.116 nan 4.420 nan 0.000 0.220 90 P C 1.067 178.383 177.300 0.028 0.000 1.148 90 P CA 0.900 64.013 63.100 0.022 0.000 0.803 90 P CB 0.188 31.901 31.700 0.023 0.000 0.782 91 V N -0.399 119.528 119.914 0.022 0.000 2.346 91 V HA -0.157 3.916 4.120 -0.078 0.000 0.244 91 V C 2.583 178.702 176.094 0.042 0.000 1.037 91 V CA 1.519 63.836 62.300 0.030 0.000 1.029 91 V CB -0.945 30.889 31.823 0.018 0.000 0.663 91 V HN 0.001 nan 8.190 nan 0.000 0.454 92 R N 0.759 121.284 120.500 0.042 0.000 2.094 92 R HA -0.245 4.048 4.340 -0.078 0.000 0.239 92 R C 2.408 178.758 176.300 0.083 0.000 1.137 92 R CA 2.298 58.443 56.100 0.075 0.000 0.943 92 R CB -0.264 30.074 30.300 0.063 0.000 0.850 92 R HN 0.822 nan 8.270 nan 0.000 0.433 93 E N -0.303 119.932 120.200 0.058 0.000 2.285 93 E HA -0.185 4.118 4.350 -0.078 0.000 0.194 93 E C 1.620 178.252 176.600 0.054 0.000 0.997 93 E CA 0.898 57.329 56.400 0.053 0.000 0.845 93 E CB -0.037 29.686 29.700 0.038 0.000 0.782 93 E HN 0.233 nan 8.360 nan 0.000 0.491 94 K N 0.542 120.974 120.400 0.053 0.000 2.400 94 K HA 0.127 4.400 4.320 -0.078 0.000 0.194 94 K C 1.751 178.388 176.600 0.061 0.000 1.033 94 K CA 0.143 56.462 56.287 0.053 0.000 1.021 94 K CB 0.241 32.771 32.500 0.049 0.000 0.808 94 K HN 0.167 nan 8.250 nan 0.000 0.505 95 I N -0.401 120.214 120.570 0.075 0.000 2.731 95 I HA 0.033 4.156 4.170 -0.078 0.000 0.260 95 I C 1.347 177.537 176.117 0.120 0.000 1.138 95 I CA 0.785 62.140 61.300 0.092 0.000 1.461 95 I CB 0.072 38.124 38.000 0.087 0.000 1.128 95 I HN 0.454 nan 8.210 nan 0.000 0.438 96 G N 1.056 109.931 108.800 0.125 0.000 2.554 96 G HA2 -0.239 3.675 3.960 -0.078 0.000 0.253 96 G HA3 -0.239 3.675 3.960 -0.078 0.000 0.253 96 G C -0.348 174.631 174.900 0.131 0.000 1.172 96 G CA -0.184 44.979 45.100 0.104 0.000 0.950 96 G HN 0.251 nan 8.290 nan 0.000 0.557 97 D N 1.133 121.586 120.400 0.088 0.000 2.303 97 D HA 0.641 5.235 4.640 -0.078 0.000 0.236 97 D C -0.132 176.210 176.300 0.070 0.000 1.068 97 D CA 0.081 54.089 54.000 0.013 0.000 0.830 97 D CB 1.056 41.842 40.800 -0.023 0.000 1.109 97 D HN 0.593 nan 8.370 nan 0.000 0.496 98 Y N -0.876 119.436 120.300 0.020 0.000 2.790 98 Y HA 0.663 5.165 4.550 -0.080 0.000 0.323 98 Y C -0.690 175.219 175.900 0.016 0.000 1.230 98 Y CA -1.034 57.078 58.100 0.020 0.000 1.121 98 Y CB 0.827 39.304 38.460 0.027 0.000 1.328 98 Y HN -0.024 nan 8.280 nan 0.000 0.514 99 T N 1.472 116.188 114.554 0.271 0.000 2.770 99 T HA 0.313 4.617 4.350 -0.078 0.000 0.283 99 T C -0.571 174.297 174.700 0.281 0.000 0.988 99 T CA -0.686 61.503 62.100 0.148 0.000 0.957 99 T CB 1.036 69.950 68.868 0.077 0.000 0.930 99 T HN 0.730 nan 8.240 nan 0.000 0.443 100 S N 2.302 118.115 115.700 0.189 0.000 2.515 100 S HA 0.083 4.506 4.470 -0.078 0.000 0.285 100 S C 1.345 176.003 174.600 0.098 0.000 1.265 100 S CA -0.724 57.593 58.200 0.196 0.000 1.079 100 S CB -0.138 63.139 63.200 0.128 0.000 0.877 100 S HN 0.621 nan 8.310 nan 0.000 0.493 101 V N 3.247 123.203 119.914 0.070 0.000 3.577 101 V HA 0.586 4.660 4.120 -0.078 0.000 0.294 101 V C 1.202 177.298 176.094 0.003 0.000 1.317 101 V CA 0.368 62.680 62.300 0.021 0.000 1.169 101 V CB -1.505 30.315 31.823 -0.005 0.000 1.011 101 V HN 1.223 nan 8.190 nan 0.000 0.426 102 G N 1.196 110.007 108.800 0.018 0.000 2.466 102 G HA2 -0.107 3.807 3.960 -0.078 0.000 0.218 102 G HA3 -0.107 3.807 3.960 -0.078 0.000 0.218 102 G C 0.026 174.922 174.900 -0.007 0.000 1.237 102 G CA 0.045 45.150 45.100 0.009 0.000 0.954 102 G HN 1.367 nan 8.290 nan 0.000 0.580 103 T N -1.226 113.321 114.554 -0.011 0.000 2.899 103 T HA 0.581 4.885 4.350 -0.078 0.000 0.295 103 T C 1.490 176.170 174.700 -0.034 0.000 1.033 103 T CA 0.648 62.737 62.100 -0.020 0.000 1.084 103 T CB 1.567 70.428 68.868 -0.011 0.000 0.979 103 T HN 0.751 nan 8.240 nan 0.000 0.532 104 R N 0.670 121.134 120.500 -0.060 0.000 2.092 104 R HA -0.004 4.290 4.340 -0.078 0.000 0.231 104 R C 2.558 178.875 176.300 0.028 0.000 1.119 104 R CA 1.238 57.318 56.100 -0.034 0.000 0.970 104 R CB -0.197 30.020 30.300 -0.139 0.000 0.864 104 R HN 0.704 nan 8.270 nan 0.000 0.440 105 K N 0.842 121.206 120.400 -0.060 0.000 2.026 105 K HA -0.146 4.127 4.320 -0.078 0.000 0.208 105 K C 0.228 176.822 176.600 -0.010 0.000 1.048 105 K CA 1.371 57.607 56.287 -0.085 0.000 0.929 105 K CB 0.256 32.690 32.500 -0.110 0.000 0.713 105 K HN 0.123 nan 8.250 nan 0.000 0.439 106 Q N 0.860 120.659 119.800 -0.003 0.000 2.965 106 Q HA 0.274 4.567 4.340 -0.078 0.000 0.288 106 Q C -2.559 173.438 176.000 -0.006 0.000 0.974 106 Q CA -1.995 53.810 55.803 0.003 0.000 0.849 106 Q CB 1.810 30.543 28.738 -0.008 0.000 1.280 106 Q HN 0.095 nan 8.270 nan 0.000 0.441 107 P HA -0.123 nan 4.420 nan 0.000 0.265 107 P C -0.542 176.733 177.300 -0.041 0.000 1.193 107 P CA 0.036 63.103 63.100 -0.054 0.000 0.765 107 P CB 0.549 32.166 31.700 -0.138 0.000 0.823 108 N N 3.413 122.093 118.700 -0.032 0.000 2.415 108 N HA 0.074 4.768 4.740 -0.078 0.000 0.246 108 N C 0.893 176.388 175.510 -0.025 0.000 1.078 108 N CA -0.102 52.935 53.050 -0.021 0.000 0.942 108 N CB 0.350 38.830 38.487 -0.011 0.000 1.140 108 N HN 0.324 nan 8.380 nan 0.000 0.501 109 L N 2.679 123.887 121.223 -0.025 0.000 2.201 109 L HA -0.073 4.220 4.340 -0.078 0.000 0.212 109 L C 2.268 179.126 176.870 -0.020 0.000 1.105 109 L CA 0.954 55.778 54.840 -0.027 0.000 0.775 109 L CB -0.083 41.961 42.059 -0.025 0.000 0.913 109 L HN 0.630 nan 8.230 nan 0.000 0.440 110 E N -0.240 119.951 120.200 -0.015 0.000 2.107 110 E HA -0.174 4.130 4.350 -0.078 0.000 0.191 110 E C 1.990 178.585 176.600 -0.009 0.000 0.982 110 E CA 0.577 56.970 56.400 -0.011 0.000 0.809 110 E CB 0.298 29.993 29.700 -0.008 0.000 0.756 110 E HN 0.377 nan 8.360 nan 0.000 0.459 111 E N 0.550 120.746 120.200 -0.008 0.000 2.106 111 E HA -0.156 4.147 4.350 -0.078 0.000 0.192 111 E C 2.197 178.795 176.600 -0.004 0.000 0.984 111 E CA 0.614 57.012 56.400 -0.002 0.000 0.806 111 E CB -0.113 29.589 29.700 0.003 0.000 0.750 111 E HN 0.396 nan 8.360 nan 0.000 0.458 112 I N 0.671 121.232 120.570 -0.014 0.000 2.076 112 I HA -0.303 3.821 4.170 -0.078 0.000 0.237 112 I C 2.643 178.751 176.117 -0.016 0.000 1.059 112 I CA 1.062 62.350 61.300 -0.020 0.000 1.317 112 I CB -0.554 37.423 38.000 -0.039 0.000 1.037 112 I HN 0.014 nan 8.210 nan 0.000 0.398 113 S N 0.474 116.163 115.700 -0.017 0.000 2.380 113 S HA -0.331 4.092 4.470 -0.078 0.000 0.229 113 S C 2.124 176.719 174.600 -0.009 0.000 1.050 113 S CA 2.218 60.409 58.200 -0.014 0.000 1.100 113 S CB -0.356 62.836 63.200 -0.014 0.000 0.984 113 S HN 0.328 nan 8.310 nan 0.000 0.434 114 K N 0.444 120.840 120.400 -0.006 0.000 2.113 114 K HA -0.090 4.183 4.320 -0.078 0.000 0.208 114 K C 1.863 178.463 176.600 -0.000 0.000 1.047 114 K CA 1.366 57.651 56.287 -0.003 0.000 0.928 114 K CB -0.306 32.193 32.500 -0.002 0.000 0.716 114 K HN 0.383 nan 8.250 nan 0.000 0.446 115 L N 0.960 122.185 121.223 0.002 0.000 2.633 115 L HA -0.063 4.231 4.340 -0.078 0.000 0.235 115 L C 0.219 177.090 176.870 0.002 0.000 1.163 115 L CA 0.387 55.231 54.840 0.006 0.000 0.859 115 L CB -0.306 41.761 42.059 0.013 0.000 0.973 115 L HN 0.160 nan 8.230 nan 0.000 0.451 116 K N -0.215 120.183 120.400 -0.003 0.000 4.075 116 K HA -0.174 4.100 4.320 -0.078 0.000 0.278 116 K C -2.305 174.291 176.600 -0.007 0.000 0.862 116 K CA 0.033 56.316 56.287 -0.006 0.000 0.762 116 K CB -1.014 31.483 32.500 -0.004 0.000 1.660 116 K HN 0.205 nan 8.250 nan 0.000 0.437 117 P HA 0.106 nan 4.420 nan 0.000 0.277 117 P C -0.199 177.091 177.300 -0.018 0.000 1.240 117 P CA -0.255 62.837 63.100 -0.014 0.000 0.798 117 P CB 0.836 32.525 31.700 -0.020 0.000 0.979 118 D N 0.355 120.744 120.400 -0.018 0.000 2.347 118 D HA 0.117 4.710 4.640 -0.078 0.000 0.213 118 D C 0.406 176.688 176.300 -0.030 0.000 0.985 118 D CA 0.986 54.973 54.000 -0.021 0.000 0.879 118 D CB 0.092 40.881 40.800 -0.018 0.000 0.919 118 D HN 0.187 nan 8.370 nan 0.000 0.526 119 L N -0.073 121.130 121.223 -0.035 0.000 2.643 119 L HA 0.369 4.662 4.340 -0.078 0.000 0.256 119 L C -2.107 174.730 176.870 -0.056 0.000 0.931 119 L CA -0.535 54.276 54.840 -0.048 0.000 0.895 119 L CB 1.923 43.950 42.059 -0.054 0.000 1.430 119 L HN -0.246 nan 8.230 nan 0.000 0.419 120 I N 5.494 126.022 120.570 -0.070 0.000 2.418 120 I HA 0.461 4.584 4.170 -0.078 0.000 0.287 120 I C -0.618 175.426 176.117 -0.122 0.000 1.008 120 I CA -0.512 60.739 61.300 -0.082 0.000 1.104 120 I CB 1.776 39.729 38.000 -0.078 0.000 1.264 120 I HN 0.476 nan 8.210 nan 0.000 0.438 121 I N 6.131 126.611 120.570 -0.150 0.000 2.306 121 I HA 0.517 4.641 4.170 -0.078 0.000 0.288 121 I C 0.405 176.377 176.117 -0.243 0.000 1.036 121 I CA -0.191 60.922 61.300 -0.312 0.000 1.221 121 I CB 1.012 38.732 38.000 -0.465 0.000 1.385 121 I HN 0.578 nan 8.210 nan 0.000 0.472 122 A N 5.412 128.133 122.820 -0.166 0.000 2.311 122 A HA 0.405 4.679 4.320 -0.078 0.000 0.334 122 A C -0.595 177.176 177.584 0.312 0.000 1.139 122 A CA -0.640 51.478 52.037 0.135 0.000 0.830 122 A CB 1.156 20.204 19.000 0.080 0.000 1.234 122 A HN 0.698 nan 8.150 nan 0.000 0.483 123 D N 0.854 121.660 120.400 0.676 0.000 2.264 123 D HA 0.175 4.769 4.640 -0.078 0.000 0.250 123 D C 1.227 177.641 176.300 0.190 0.000 1.113 123 D CA 0.489 54.743 54.000 0.425 0.000 0.871 123 D CB 1.285 42.181 40.800 0.161 0.000 1.167 123 D HN 0.475 nan 8.370 nan 0.000 0.447 124 S N 2.040 117.842 115.700 0.169 0.000 2.474 124 S HA -0.145 4.279 4.470 -0.078 0.000 0.235 124 S C 1.775 176.415 174.600 0.068 0.000 0.997 124 S CA 0.920 59.181 58.200 0.101 0.000 0.949 124 S CB 0.157 63.414 63.200 0.094 0.000 0.766 124 S HN 0.407 nan 8.310 nan 0.000 0.517 125 S N 1.982 117.723 115.700 0.067 0.000 2.339 125 S HA 0.103 4.527 4.470 -0.078 0.000 0.213 125 S C 2.097 176.643 174.600 -0.091 0.000 1.033 125 S CA 0.056 58.285 58.200 0.048 0.000 0.950 125 S CB -0.347 62.967 63.200 0.189 0.000 0.893 125 S HN 0.502 nan 8.310 nan 0.000 0.492 126 R N -0.130 120.199 120.500 -0.284 0.000 2.105 126 R HA -0.056 4.238 4.340 -0.078 0.000 0.239 126 R C 0.765 176.782 176.300 -0.472 0.000 1.135 126 R CA 1.690 57.451 56.100 -0.565 0.000 0.967 126 R CB -0.416 29.298 30.300 -0.976 0.000 0.861 126 R HN 0.671 nan 8.270 nan 0.000 0.442 127 H N -1.050 118.015 119.070 -0.008 0.000 2.510 127 H HA 0.229 4.738 4.556 -0.078 0.000 0.266 127 H C 0.949 176.275 175.328 -0.002 0.000 1.146 127 H CA -0.356 55.686 56.048 -0.010 0.000 0.993 127 H CB 0.676 30.440 29.762 0.002 0.000 1.727 127 H HN -0.023 nan 8.280 nan 0.000 0.590 128 K N 1.090 121.520 120.400 0.050 0.000 2.113 128 K HA -0.115 4.158 4.320 -0.078 0.000 0.208 128 K C 2.114 178.737 176.600 0.038 0.000 1.047 128 K CA 1.439 57.750 56.287 0.040 0.000 0.928 128 K CB -0.190 32.321 32.500 0.018 0.000 0.716 128 K HN 0.504 nan 8.250 nan 0.000 0.446 129 G N 0.879 109.700 108.800 0.035 0.000 2.712 129 G HA2 -0.055 3.859 3.960 -0.078 0.000 0.212 129 G HA3 -0.055 3.859 3.960 -0.078 0.000 0.212 129 G C 1.149 176.064 174.900 0.026 0.000 1.142 129 G CA 0.298 45.413 45.100 0.023 0.000 0.789 129 G HN 0.465 nan 8.290 nan 0.000 0.535 130 I N -1.898 118.698 120.570 0.042 0.000 3.856 130 I HA 0.261 4.384 4.170 -0.078 0.000 0.330 130 I C 0.915 177.041 176.117 0.015 0.000 1.546 130 I CA -0.188 61.125 61.300 0.022 0.000 1.132 130 I CB -0.471 37.535 38.000 0.010 0.000 1.157 130 I HN 0.009 nan 8.210 nan 0.000 0.440 131 N N 2.957 121.673 118.700 0.026 0.000 2.084 131 N HA -0.268 4.426 4.740 -0.078 0.000 0.190 131 N C 1.858 177.368 175.510 0.001 0.000 1.030 131 N CA 1.781 54.841 53.050 0.017 0.000 0.849 131 N CB 0.067 38.568 38.487 0.023 0.000 1.012 131 N HN 0.573 nan 8.380 nan 0.000 0.423 132 K N 1.067 121.468 120.400 0.001 0.000 1.991 132 K HA -0.184 4.089 4.320 -0.078 0.000 0.212 132 K C 1.507 178.102 176.600 -0.009 0.000 1.049 132 K CA 1.823 58.107 56.287 -0.004 0.000 0.932 132 K CB -0.175 32.324 32.500 -0.002 0.000 0.717 132 K HN 0.197 nan 8.250 nan 0.000 0.441 133 E N 0.642 120.836 120.200 -0.010 0.000 2.338 133 E HA -0.091 4.212 4.350 -0.078 0.000 0.197 133 E C 1.959 178.546 176.600 -0.023 0.000 1.007 133 E CA 0.699 57.091 56.400 -0.014 0.000 0.849 133 E CB 0.031 29.723 29.700 -0.013 0.000 0.774 133 E HN 0.341 nan 8.360 nan 0.000 0.506 134 L N 0.274 121.481 121.223 -0.026 0.000 2.095 134 L HA -0.101 4.193 4.340 -0.078 0.000 0.204 134 L C 1.771 178.621 176.870 -0.032 0.000 1.080 134 L CA 1.023 55.840 54.840 -0.038 0.000 0.759 134 L CB -0.218 41.811 42.059 -0.049 0.000 0.914 134 L HN 0.116 nan 8.230 nan 0.000 0.439 135 N N -0.276 118.409 118.700 -0.025 0.000 2.223 135 N HA -0.169 4.524 4.740 -0.078 0.000 0.185 135 N C 1.662 177.159 175.510 -0.021 0.000 1.016 135 N CA 0.812 53.848 53.050 -0.023 0.000 0.863 135 N CB 0.100 38.576 38.487 -0.019 0.000 0.983 135 N HN 0.213 nan 8.380 nan 0.000 0.429 136 K N 0.656 121.045 120.400 -0.018 0.000 2.097 136 K HA -0.097 4.176 4.320 -0.078 0.000 0.206 136 K C 1.870 178.460 176.600 -0.018 0.000 1.049 136 K CA 0.923 57.200 56.287 -0.016 0.000 0.933 136 K CB -0.246 32.245 32.500 -0.014 0.000 0.717 136 K HN 0.326 nan 8.250 nan 0.000 0.442 137 I N 0.763 121.320 120.570 -0.021 0.000 2.163 137 I HA -0.173 3.951 4.170 -0.078 0.000 0.240 137 I C 1.012 177.115 176.117 -0.024 0.000 1.081 137 I CA 0.712 61.999 61.300 -0.023 0.000 1.353 137 I CB 0.010 37.993 38.000 -0.027 0.000 1.054 137 I HN 0.050 nan 8.210 nan 0.000 0.407 138 A N -0.633 122.170 122.820 -0.028 0.000 2.605 138 A HA 0.572 4.846 4.320 -0.078 0.000 0.294 138 A C -2.763 174.801 177.584 -0.034 0.000 1.062 138 A CA -1.016 51.003 52.037 -0.030 0.000 0.682 138 A CB 0.525 19.506 19.000 -0.032 0.000 1.278 138 A HN -0.183 nan 8.150 nan 0.000 0.410 139 P HA 0.269 nan 4.420 nan 0.000 0.263 139 P C -0.409 176.861 177.300 -0.049 0.000 1.195 139 P CA 0.694 63.771 63.100 -0.038 0.000 0.762 139 P CB 0.574 32.253 31.700 -0.036 0.000 0.799 140 T N 4.591 119.115 114.554 -0.049 0.000 2.779 140 T HA 0.416 4.719 4.350 -0.078 0.000 0.280 140 T C -0.030 174.628 174.700 -0.070 0.000 0.987 140 T CA -0.454 61.610 62.100 -0.061 0.000 0.966 140 T CB 0.384 69.223 68.868 -0.048 0.000 0.933 140 T HN 0.185 nan 8.240 nan 0.000 0.442 141 L N 3.014 124.175 121.223 -0.104 0.000 2.264 141 L HA 0.405 4.699 4.340 -0.078 0.000 0.287 141 L C 0.538 177.324 176.870 -0.141 0.000 1.039 141 L CA -0.519 54.247 54.840 -0.123 0.000 0.829 141 L CB 1.260 43.218 42.059 -0.168 0.000 1.211 141 L HN 0.567 nan 8.230 nan 0.000 0.427 142 S N 5.350 121.003 115.700 -0.078 0.000 2.430 142 S HA 0.656 5.079 4.470 -0.078 0.000 0.289 142 S C -0.444 174.140 174.600 -0.027 0.000 1.143 142 S CA -0.434 57.746 58.200 -0.034 0.000 1.067 142 S CB 0.015 63.222 63.200 0.011 0.000 0.964 142 S HN 0.417 nan 8.310 nan 0.000 0.485 143 L N 3.914 125.127 121.223 -0.016 0.000 2.350 143 L HA 0.577 4.871 4.340 -0.078 0.000 0.260 143 L C -0.074 176.927 176.870 0.217 0.000 1.015 143 L CA -1.226 53.639 54.840 0.042 0.000 0.821 143 L CB 1.605 43.613 42.059 -0.084 0.000 1.370 143 L HN 0.371 nan 8.230 nan 0.000 0.416 144 K N 0.602 121.124 120.400 0.202 0.000 2.412 144 K HA 0.209 4.483 4.320 -0.078 0.000 0.281 144 K C 0.054 176.840 176.600 0.310 0.000 1.027 144 K CA 0.097 56.518 56.287 0.223 0.000 0.989 144 K CB 1.493 34.089 32.500 0.160 0.000 0.935 144 K HN 0.662 nan 8.250 nan 0.000 0.475 145 S N 2.309 118.169 115.700 0.267 0.000 4.403 145 S HA 0.014 4.438 4.470 -0.078 0.000 0.183 145 S C 1.114 175.819 174.600 0.174 0.000 1.070 145 S CA -0.424 57.874 58.200 0.163 0.000 1.145 145 S CB -0.577 62.590 63.200 -0.054 0.000 1.585 145 S HN 0.594 nan 8.310 nan 0.000 0.634 146 F N 3.825 123.811 119.950 0.059 0.000 2.134 146 F HA 0.013 4.484 4.527 -0.093 0.000 0.299 146 F C 1.541 177.448 175.800 0.178 0.000 1.097 146 F CA 2.422 60.494 58.000 0.121 0.000 1.264 146 F CB -0.136 38.907 39.000 0.070 0.000 1.001 146 F HN 0.455 nan 8.300 nan 0.000 0.479 147 D N -0.399 120.076 120.400 0.126 0.000 2.342 147 D HA 0.175 4.768 4.640 -0.078 0.000 0.221 147 D C 0.701 177.010 176.300 0.015 0.000 1.101 147 D CA 0.188 54.170 54.000 -0.031 0.000 0.837 147 D CB -0.624 40.217 40.800 0.068 0.000 0.938 147 D HN 0.207 nan 8.370 nan 0.000 0.508 148 G N 0.509 109.359 108.800 0.082 0.000 2.367 148 G HA2 0.439 4.353 3.960 -0.078 0.000 0.314 148 G HA3 0.439 4.353 3.960 -0.078 0.000 0.314 148 G C -0.015 174.983 174.900 0.163 0.000 1.130 148 G CA -0.567 44.608 45.100 0.125 0.000 0.864 148 G HN 0.198 nan 8.290 nan 0.000 0.486 149 D N 0.102 120.591 120.400 0.149 0.000 2.376 149 D HA 0.024 4.617 4.640 -0.078 0.000 0.281 149 D C 1.188 177.592 176.300 0.173 0.000 1.215 149 D CA -0.529 53.571 54.000 0.168 0.000 1.062 149 D CB 0.093 40.978 40.800 0.141 0.000 1.124 149 D HN 0.294 nan 8.370 nan 0.000 0.550 150 Y N 0.122 120.377 120.300 -0.075 0.000 2.206 150 Y HA 0.039 4.541 4.550 -0.080 0.000 0.292 150 Y C 2.167 178.038 175.900 -0.048 0.000 1.123 150 Y CA 1.681 59.614 58.100 -0.279 0.000 1.142 150 Y CB -0.068 38.190 38.460 -0.337 0.000 1.006 150 Y HN 0.199 nan 8.280 nan 0.000 0.518 151 K N -0.024 120.320 120.400 -0.093 0.000 2.057 151 K HA -0.234 4.040 4.320 -0.078 0.000 0.207 151 K C 2.111 178.670 176.600 -0.069 0.000 1.049 151 K CA 2.024 58.240 56.287 -0.118 0.000 0.931 151 K CB -0.264 32.243 32.500 0.012 0.000 0.714 151 K HN 0.453 nan 8.250 nan 0.000 0.440 152 Q N 0.514 120.323 119.800 0.013 0.000 2.079 152 Q HA -0.080 4.213 4.340 -0.078 0.000 0.200 152 Q C 1.948 177.997 176.000 0.082 0.000 0.974 152 Q CA 1.040 56.876 55.803 0.056 0.000 0.840 152 Q CB -0.027 28.762 28.738 0.086 0.000 0.898 152 Q HN 0.317 nan 8.270 nan 0.000 0.430 153 N N 0.413 119.175 118.700 0.104 0.000 2.166 153 N HA -0.131 4.562 4.740 -0.078 0.000 0.186 153 N C 1.733 177.302 175.510 0.098 0.000 1.019 153 N CA 1.011 54.157 53.050 0.160 0.000 0.856 153 N CB -0.007 38.657 38.487 0.295 0.000 0.993 153 N HN 0.260 nan 8.380 nan 0.000 0.426 154 I N 1.173 121.708 120.570 -0.058 0.000 2.394 154 I HA -0.201 3.922 4.170 -0.078 0.000 0.251 154 I C 1.761 177.922 176.117 0.074 0.000 1.136 154 I CA 0.850 62.104 61.300 -0.077 0.000 1.425 154 I CB -0.167 37.654 38.000 -0.298 0.000 1.079 154 I HN 0.156 nan 8.210 nan 0.000 0.425 155 N N -0.236 118.493 118.700 0.048 0.000 2.244 155 N HA -0.144 4.549 4.740 -0.078 0.000 0.183 155 N C 1.823 177.387 175.510 0.089 0.000 1.016 155 N CA 1.147 54.237 53.050 0.066 0.000 0.866 155 N CB 0.110 38.624 38.487 0.045 0.000 0.980 155 N HN 0.181 nan 8.380 nan 0.000 0.430 156 S N 0.159 115.937 115.700 0.129 0.000 2.428 156 S HA -0.068 4.355 4.470 -0.078 0.000 0.230 156 S C 1.468 176.151 174.600 0.137 0.000 1.014 156 S CA 0.390 58.673 58.200 0.138 0.000 0.957 156 S CB -0.212 63.132 63.200 0.240 0.000 0.784 156 S HN 0.372 nan 8.310 nan 0.000 0.499 157 F N 2.785 122.766 119.950 0.052 0.000 2.102 157 F HA -0.100 4.380 4.527 -0.078 0.000 0.298 157 F C 1.888 177.691 175.800 0.006 0.000 1.105 157 F CA 1.430 59.450 58.000 0.032 0.000 1.239 157 F CB -0.272 38.726 39.000 -0.005 0.000 0.991 157 F HN -0.015 nan 8.300 nan 0.000 0.474 158 K N -0.170 120.216 120.400 -0.023 0.000 2.063 158 K HA -0.138 4.136 4.320 -0.078 0.000 0.208 158 K C 1.940 178.444 176.600 -0.160 0.000 1.048 158 K CA 2.075 58.292 56.287 -0.117 0.000 0.928 158 K CB -0.703 31.818 32.500 0.037 0.000 0.713 158 K HN 0.250 nan 8.250 nan 0.000 0.442 159 T N 1.372 115.867 114.554 -0.097 0.000 2.788 159 T HA -0.074 4.230 4.350 -0.078 0.000 0.268 159 T C 1.828 176.443 174.700 -0.141 0.000 1.044 159 T CA 1.083 63.127 62.100 -0.094 0.000 1.139 159 T CB -0.189 68.643 68.868 -0.059 0.000 0.867 159 T HN 0.134 nan 8.240 nan 0.000 0.454 160 I N 1.287 121.745 120.570 -0.186 0.000 2.202 160 I HA -0.154 3.970 4.170 -0.078 0.000 0.242 160 I C 2.955 178.932 176.117 -0.233 0.000 1.091 160 I CA 1.072 62.252 61.300 -0.201 0.000 1.368 160 I CB -0.518 37.374 38.000 -0.179 0.000 1.058 160 I HN 0.188 nan 8.210 nan 0.000 0.410 161 A N 0.744 123.348 122.820 -0.360 0.000 1.902 161 A HA -0.271 4.002 4.320 -0.078 0.000 0.217 161 A C 2.359 179.839 177.584 -0.174 0.000 1.181 161 A CA 1.983 53.833 52.037 -0.312 0.000 0.623 161 A CB -0.519 18.216 19.000 -0.441 0.000 0.818 161 A HN 0.323 nan 8.150 nan 0.000 0.443 162 K N -0.460 119.850 120.400 -0.149 0.000 2.097 162 K HA -0.030 4.243 4.320 -0.078 0.000 0.205 162 K C 2.100 178.650 176.600 -0.083 0.000 1.050 162 K CA 1.134 57.364 56.287 -0.094 0.000 0.938 162 K CB -0.299 32.156 32.500 -0.076 0.000 0.718 162 K HN 0.384 nan 8.250 nan 0.000 0.442 163 A N 0.649 123.412 122.820 -0.096 0.000 1.969 163 A HA -0.078 4.195 4.320 -0.078 0.000 0.218 163 A C 1.859 179.400 177.584 -0.073 0.000 1.169 163 A CA 1.060 53.048 52.037 -0.082 0.000 0.635 163 A CB -0.369 18.575 19.000 -0.093 0.000 0.810 163 A HN 0.310 nan 8.150 nan 0.000 0.445 164 L N -1.132 120.042 121.223 -0.083 0.000 2.591 164 L HA 0.019 4.313 4.340 -0.078 0.000 0.228 164 L C 0.754 177.592 176.870 -0.053 0.000 1.133 164 L CA 0.406 55.207 54.840 -0.065 0.000 0.880 164 L CB -0.350 41.668 42.059 -0.069 0.000 1.033 164 L HN 0.556 nan 8.230 nan 0.000 0.450 165 N N 1.415 120.081 118.700 -0.056 0.000 2.754 165 N HA -0.201 4.492 4.740 -0.078 0.000 0.248 165 N C 0.041 175.528 175.510 -0.039 0.000 1.093 165 N CA 0.818 53.842 53.050 -0.042 0.000 0.699 165 N CB -0.745 37.724 38.487 -0.030 0.000 1.016 165 N HN 0.303 nan 8.380 nan 0.000 0.552 166 K N 0.094 120.461 120.400 -0.055 0.000 3.010 166 K HA 0.143 4.416 4.320 -0.078 0.000 0.211 166 K C 0.764 177.333 176.600 -0.051 0.000 1.146 166 K CA -0.390 55.870 56.287 -0.045 0.000 1.070 166 K CB 0.532 33.005 32.500 -0.045 0.000 0.908 166 K HN 0.337 nan 8.250 nan 0.000 0.463 167 E N 1.962 122.136 120.200 -0.044 0.000 2.058 167 E HA -0.246 4.057 4.350 -0.078 0.000 0.194 167 E C 1.889 178.488 176.600 -0.002 0.000 0.997 167 E CA 1.507 57.887 56.400 -0.034 0.000 0.801 167 E CB 0.263 29.948 29.700 -0.025 0.000 0.746 167 E HN 0.260 nan 8.360 nan 0.000 0.450 168 K N 0.770 121.173 120.400 0.005 0.000 2.001 168 K HA -0.272 4.001 4.320 -0.078 0.000 0.214 168 K C 1.950 178.573 176.600 0.038 0.000 1.050 168 K CA 2.103 58.403 56.287 0.021 0.000 0.934 168 K CB -0.075 32.434 32.500 0.015 0.000 0.718 168 K HN -0.043 nan 8.250 nan 0.000 0.443 169 E N -0.089 120.133 120.200 0.036 0.000 2.070 169 E HA -0.150 4.153 4.350 -0.078 0.000 0.197 169 E C 1.950 178.616 176.600 0.109 0.000 1.004 169 E CA 1.611 58.048 56.400 0.062 0.000 0.805 169 E CB -0.651 29.081 29.700 0.052 0.000 0.744 169 E HN 0.597 nan 8.360 nan 0.000 0.451 170 G N 0.412 109.269 108.800 0.094 0.000 2.491 170 G HA2 -0.367 3.546 3.960 -0.078 0.000 0.218 170 G HA3 -0.367 3.546 3.960 -0.078 0.000 0.218 170 G C 1.497 176.545 174.900 0.247 0.000 1.180 170 G CA 1.143 46.350 45.100 0.179 0.000 0.774 170 G HN 0.257 nan 8.290 nan 0.000 0.562 171 E N -0.310 119.970 120.200 0.133 0.000 2.106 171 E HA -0.051 4.253 4.350 -0.078 0.000 0.192 171 E C 2.442 179.103 176.600 0.102 0.000 0.984 171 E CA 0.841 57.309 56.400 0.113 0.000 0.806 171 E CB -0.013 29.728 29.700 0.069 0.000 0.750 171 E HN 0.267 nan 8.360 nan 0.000 0.458 172 K N 0.709 121.164 120.400 0.092 0.000 2.057 172 K HA -0.151 4.123 4.320 -0.078 0.000 0.206 172 K C 2.149 178.800 176.600 0.084 0.000 1.050 172 K CA 1.005 57.337 56.287 0.075 0.000 0.935 172 K CB 0.011 32.548 32.500 0.061 0.000 0.715 172 K HN -0.091 nan 8.250 nan 0.000 0.439 173 R N 1.116 121.683 120.500 0.112 0.000 2.096 173 R HA 0.011 4.305 4.340 -0.078 0.000 0.235 173 R C 2.329 178.665 176.300 0.060 0.000 1.127 173 R CA 1.141 57.299 56.100 0.096 0.000 0.968 173 R CB -0.644 29.742 30.300 0.143 0.000 0.861 173 R HN 0.234 nan 8.270 nan 0.000 0.440 174 L N -0.438 120.827 121.223 0.070 0.000 2.093 174 L HA -0.035 4.259 4.340 -0.078 0.000 0.208 174 L C 2.280 179.216 176.870 0.109 0.000 1.085 174 L CA 1.222 56.093 54.840 0.052 0.000 0.755 174 L CB -0.435 41.671 42.059 0.078 0.000 0.904 174 L HN 0.351 nan 8.230 nan 0.000 0.435 175 A N -0.465 122.407 122.820 0.087 0.000 1.898 175 A HA -0.219 4.054 4.320 -0.078 0.000 0.216 175 A C 2.119 179.737 177.584 0.056 0.000 1.181 175 A CA 1.496 53.573 52.037 0.067 0.000 0.620 175 A CB -0.388 18.643 19.000 0.052 0.000 0.819 175 A HN 0.422 nan 8.150 nan 0.000 0.442 176 E N -1.518 118.717 120.200 0.059 0.000 2.110 176 E HA -0.237 4.067 4.350 -0.078 0.000 0.193 176 E C 1.897 178.526 176.600 0.049 0.000 0.988 176 E CA 1.390 57.815 56.400 0.041 0.000 0.804 176 E CB -0.231 29.496 29.700 0.045 0.000 0.745 176 E HN 0.887 nan 8.360 nan 0.000 0.458 177 H N 0.955 120.021 119.070 -0.008 0.000 2.299 177 H HA -0.103 4.405 4.556 -0.079 0.000 0.302 177 H C 1.471 176.815 175.328 0.028 0.000 1.078 177 H CA 1.990 58.040 56.048 0.004 0.000 1.323 177 H CB 0.056 29.800 29.762 -0.029 0.000 1.381 177 H HN 0.002 nan 8.280 nan 0.000 0.498 178 D N -0.117 120.351 120.400 0.113 0.000 2.265 178 D HA -0.112 4.482 4.640 -0.078 0.000 0.208 178 D C 1.951 178.236 176.300 -0.025 0.000 0.977 178 D CA 0.930 54.967 54.000 0.061 0.000 0.871 178 D CB -0.043 40.811 40.800 0.090 0.000 0.925 178 D HN 0.388 nan 8.370 nan 0.000 0.485 179 K N -0.134 120.239 120.400 -0.044 0.000 2.005 179 K HA 0.041 4.314 4.320 -0.078 0.000 0.206 179 K C 2.134 178.644 176.600 -0.150 0.000 1.044 179 K CA 0.261 56.502 56.287 -0.077 0.000 0.942 179 K CB -0.139 32.324 32.500 -0.061 0.000 0.727 179 K HN 0.034 nan 8.250 nan 0.000 0.439 180 L N 1.209 122.313 121.223 -0.197 0.000 1.978 180 L HA -0.281 4.012 4.340 -0.078 0.000 0.218 180 L C 2.355 179.047 176.870 -0.297 0.000 1.075 180 L CA 1.128 55.762 54.840 -0.342 0.000 0.767 180 L CB -0.437 41.464 42.059 -0.263 0.000 0.890 180 L HN 0.313 nan 8.230 nan 0.000 0.434 181 I N 0.011 120.472 120.570 -0.181 0.000 2.151 181 I HA -0.328 3.796 4.170 -0.078 0.000 0.243 181 I C 2.298 178.393 176.117 -0.037 0.000 1.080 181 I CA 1.602 62.869 61.300 -0.055 0.000 1.339 181 I CB -1.527 36.398 38.000 -0.124 0.000 1.039 181 I HN 0.409 nan 8.210 nan 0.000 0.409 182 N N 0.721 119.378 118.700 -0.072 0.000 2.244 182 N HA -0.185 4.508 4.740 -0.078 0.000 0.183 182 N C 1.850 177.320 175.510 -0.067 0.000 1.016 182 N CA 0.920 53.935 53.050 -0.058 0.000 0.866 182 N CB -0.132 38.327 38.487 -0.047 0.000 0.980 182 N HN 0.413 nan 8.380 nan 0.000 0.430 183 K N 0.215 120.541 120.400 -0.123 0.000 1.985 183 K HA -0.145 4.129 4.320 -0.078 0.000 0.210 183 K C 1.734 178.286 176.600 -0.081 0.000 1.047 183 K CA 1.301 57.497 56.287 -0.152 0.000 0.932 183 K CB -0.181 32.155 32.500 -0.274 0.000 0.716 183 K HN 0.033 nan 8.250 nan 0.000 0.439 184 Y N 1.257 121.531 120.300 -0.042 0.000 2.207 184 Y HA -0.194 4.311 4.550 -0.074 0.000 0.287 184 Y C 2.255 178.131 175.900 -0.041 0.000 1.156 184 Y CA 1.384 59.465 58.100 -0.032 0.000 1.182 184 Y CB -0.459 37.990 38.460 -0.017 0.000 0.979 184 Y HN 0.143 nan 8.280 nan 0.000 0.521 185 K N 0.094 120.548 120.400 0.089 0.000 2.097 185 K HA -0.206 4.068 4.320 -0.078 0.000 0.206 185 K C 1.219 177.806 176.600 -0.023 0.000 1.049 185 K CA 1.835 58.120 56.287 -0.003 0.000 0.933 185 K CB -0.180 32.287 32.500 -0.056 0.000 0.717 185 K HN 0.142 nan 8.250 nan 0.000 0.442 186 D N 0.415 120.806 120.400 -0.016 0.000 2.363 186 D HA -0.039 4.554 4.640 -0.078 0.000 0.220 186 D C 1.081 177.373 176.300 -0.012 0.000 0.994 186 D CA 0.634 54.619 54.000 -0.026 0.000 0.890 186 D CB 0.382 41.163 40.800 -0.032 0.000 0.906 186 D HN 0.251 nan 8.370 nan 0.000 0.530 187 E N -0.482 119.728 120.200 0.017 0.000 2.473 187 E HA 0.126 4.430 4.350 -0.078 0.000 0.204 187 E C 0.474 177.071 176.600 -0.006 0.000 0.994 187 E CA -0.206 56.205 56.400 0.018 0.000 0.945 187 E CB 1.197 30.931 29.700 0.057 0.000 0.990 187 E HN 0.291 nan 8.360 nan 0.000 0.493 188 I N 2.674 123.242 120.570 -0.004 0.000 2.581 188 I HA -0.067 4.056 4.170 -0.078 0.000 0.285 188 I C 1.264 177.340 176.117 -0.069 0.000 1.129 188 I CA 0.646 61.923 61.300 -0.038 0.000 1.397 188 I CB 0.415 38.452 38.000 0.062 0.000 1.399 188 I HN -0.287 nan 8.210 nan 0.000 0.537 189 K N 6.081 126.387 120.400 -0.157 0.000 2.446 189 K HA 0.196 4.470 4.320 -0.078 0.000 0.203 189 K C -0.420 176.165 176.600 -0.025 0.000 1.027 189 K CA -0.184 56.044 56.287 -0.099 0.000 1.166 189 K CB 0.122 32.561 32.500 -0.101 0.000 0.869 189 K HN 0.284 nan 8.250 nan 0.000 0.504 190 F N 1.777 121.779 119.950 0.087 0.000 2.429 190 F HA 0.061 4.540 4.527 -0.080 0.000 0.348 190 F C 0.969 176.800 175.800 0.052 0.000 1.109 190 F CA -1.389 56.686 58.000 0.125 0.000 1.232 190 F CB 0.317 39.503 39.000 0.310 0.000 1.157 190 F HN -0.031 nan 8.300 nan 0.000 0.564 191 D N 1.881 122.439 120.400 0.265 0.000 2.390 191 D HA 0.121 4.714 4.640 -0.078 0.000 0.249 191 D C 1.090 177.438 176.300 0.080 0.000 1.144 191 D CA -0.062 54.004 54.000 0.111 0.000 0.880 191 D CB 0.763 41.612 40.800 0.082 0.000 1.182 191 D HN 0.224 nan 8.370 nan 0.000 0.451 192 R N 2.739 123.210 120.500 -0.047 0.000 2.280 192 R HA -0.015 4.278 4.340 -0.078 0.000 0.207 192 R C 0.640 176.934 176.300 -0.010 0.000 1.043 192 R CA 0.371 56.387 56.100 -0.141 0.000 1.006 192 R CB -0.395 29.755 30.300 -0.250 0.000 0.885 192 R HN 0.414 nan 8.270 nan 0.000 0.467 193 N N 0.786 119.493 118.700 0.011 0.000 2.461 193 N HA -0.019 4.674 4.740 -0.078 0.000 0.188 193 N C -0.371 175.160 175.510 0.036 0.000 1.134 193 N CA 0.356 53.418 53.050 0.021 0.000 0.878 193 N CB 0.299 38.791 38.487 0.009 0.000 0.972 193 N HN 0.205 nan 8.380 nan 0.000 0.456 194 Q N 0.785 120.622 119.800 0.061 0.000 2.466 194 Q HA 0.203 4.496 4.340 -0.078 0.000 0.242 194 Q C -0.606 175.428 176.000 0.056 0.000 1.046 194 Q CA -0.416 55.410 55.803 0.039 0.000 0.841 194 Q CB 0.980 29.727 28.738 0.015 0.000 1.193 194 Q HN 0.093 nan 8.270 nan 0.000 0.508 195 K N 0.799 121.222 120.400 0.038 0.000 2.485 195 K HA 0.139 4.413 4.320 -0.078 0.000 0.277 195 K C -0.340 176.258 176.600 -0.003 0.000 0.990 195 K CA 0.011 56.323 56.287 0.041 0.000 0.994 195 K CB 0.725 33.241 32.500 0.026 0.000 0.906 195 K HN 0.221 nan 8.250 nan 0.000 0.488 196 V N 4.132 124.040 119.914 -0.010 0.000 2.715 196 V HA 0.446 4.520 4.120 -0.078 0.000 0.310 196 V C -1.547 174.518 176.094 -0.048 0.000 1.054 196 V CA -1.064 61.186 62.300 -0.083 0.000 0.928 196 V CB 1.670 33.376 31.823 -0.196 0.000 1.007 196 V HN 0.553 nan 8.190 nan 0.000 0.437 197 L N 9.255 130.442 121.223 -0.060 0.000 2.318 197 L HA 0.731 5.024 4.340 -0.078 0.000 0.277 197 L C -2.558 174.283 176.870 -0.047 0.000 1.008 197 L CA -1.851 52.976 54.840 -0.023 0.000 0.846 197 L CB 1.957 44.019 42.059 0.005 0.000 1.220 197 L HN 0.490 nan 8.230 nan 0.000 0.423 198 P HA 0.545 nan 4.420 nan 0.000 0.292 198 P C -1.441 175.808 177.300 -0.084 0.000 1.287 198 P CA -0.347 62.701 63.100 -0.086 0.000 0.800 198 P CB 1.707 33.391 31.700 -0.027 0.000 0.945 199 A N 2.870 125.596 122.820 -0.156 0.000 2.606 199 A HA 0.630 4.904 4.320 -0.078 0.000 0.293 199 A C -1.320 176.153 177.584 -0.185 0.000 1.082 199 A CA -0.624 51.352 52.037 -0.102 0.000 0.685 199 A CB 1.382 20.386 19.000 0.008 0.000 1.284 199 A HN 0.271 nan 8.150 nan 0.000 0.408 200 V N 1.280 121.120 119.914 -0.124 0.000 2.483 200 V HA 0.511 4.584 4.120 -0.078 0.000 0.295 200 V C 0.242 176.287 176.094 -0.082 0.000 1.035 200 V CA -0.316 61.903 62.300 -0.134 0.000 0.896 200 V CB 1.738 33.490 31.823 -0.117 0.000 0.986 200 V HN 1.314 nan 8.190 nan 0.000 0.447 201 V N 3.623 123.486 119.914 -0.086 0.000 2.267 201 V HA 0.560 4.633 4.120 -0.078 0.000 0.254 201 V C 1.142 177.209 176.094 -0.044 0.000 1.144 201 V CA 0.492 62.769 62.300 -0.040 0.000 0.992 201 V CB 0.272 32.099 31.823 0.007 0.000 1.199 201 V HN 0.967 nan 8.190 nan 0.000 0.493 202 A N 4.207 126.993 122.820 -0.058 0.000 1.940 202 A HA -0.021 4.253 4.320 -0.078 0.000 0.219 202 A C 1.360 178.916 177.584 -0.047 0.000 1.176 202 A CA 1.502 53.485 52.037 -0.089 0.000 0.631 202 A CB -0.370 18.549 19.000 -0.136 0.000 0.814 202 A HN 1.361 nan 8.150 nan 0.000 0.446 203 K N -2.965 117.424 120.400 -0.020 0.000 3.405 203 K HA -0.063 4.210 4.320 -0.078 0.000 0.873 203 K C 0.056 176.660 176.600 0.006 0.000 1.057 203 K CA 0.409 56.696 56.287 0.001 0.000 1.232 203 K CB -1.441 31.066 32.500 0.013 0.000 2.752 203 K HN 0.719 nan 8.250 nan 0.000 0.269 204 A N 2.451 125.275 122.820 0.006 0.000 2.379 204 A HA 0.512 4.785 4.320 -0.078 0.000 0.236 204 A C 1.065 178.644 177.584 -0.009 0.000 1.272 204 A CA 1.225 53.259 52.037 -0.004 0.000 0.886 204 A CB 0.068 19.066 19.000 -0.003 0.000 0.962 204 A HN 1.574 nan 8.150 nan 0.000 0.504 205 G N -0.891 107.902 108.800 -0.011 0.000 2.749 205 G HA2 -0.070 3.844 3.960 -0.078 0.000 0.242 205 G HA3 -0.070 3.844 3.960 -0.078 0.000 0.242 205 G C -0.351 174.555 174.900 0.010 0.000 1.364 205 G CA -0.024 45.069 45.100 -0.010 0.000 0.888 205 G HN 1.053 nan 8.290 nan 0.000 0.566 206 L N -0.716 120.521 121.223 0.024 0.000 2.379 206 L HA 0.745 5.038 4.340 -0.078 0.000 0.269 206 L C -0.015 176.872 176.870 0.028 0.000 1.084 206 L CA -0.862 53.995 54.840 0.028 0.000 0.802 206 L CB 1.201 43.297 42.059 0.062 0.000 1.175 206 L HN 0.567 nan 8.230 nan 0.000 0.448 207 L N 4.590 125.830 121.223 0.027 0.000 2.316 207 L HA 0.566 4.859 4.340 -0.078 0.000 0.280 207 L C -0.061 176.898 176.870 0.150 0.000 1.006 207 L CA -0.378 54.502 54.840 0.067 0.000 0.836 207 L CB 0.666 42.738 42.059 0.022 0.000 1.221 207 L HN 0.766 nan 8.230 nan 0.000 0.418 208 A N 3.917 126.819 122.820 0.137 0.000 2.327 208 A HA 0.465 4.739 4.320 -0.078 0.000 0.283 208 A C -0.242 177.480 177.584 0.230 0.000 1.127 208 A CA -0.357 51.772 52.037 0.152 0.000 0.810 208 A CB 0.187 19.235 19.000 0.079 0.000 1.066 208 A HN 0.741 nan 8.150 nan 0.000 0.492 209 H N 3.208 122.289 119.070 0.020 0.000 2.641 209 H HA 0.260 4.768 4.556 -0.080 0.000 0.295 209 H C -2.177 173.105 175.328 -0.075 0.000 1.070 209 H CA -1.650 54.402 56.048 0.008 0.000 1.257 209 H CB 1.159 30.981 29.762 0.101 0.000 1.393 209 H HN 0.574 nan 8.280 nan 0.000 0.464 210 P HA -0.025 nan 4.420 nan 0.000 0.297 210 P C 0.502 177.721 177.300 -0.136 0.000 1.303 210 P CA -0.453 62.526 63.100 -0.201 0.000 0.753 210 P CB 1.073 32.483 31.700 -0.483 0.000 1.281 211 N N -0.580 118.114 118.700 -0.011 0.000 2.443 211 N HA -0.210 4.483 4.740 -0.078 0.000 0.184 211 N C 1.102 176.692 175.510 0.134 0.000 1.037 211 N CA 1.356 54.461 53.050 0.091 0.000 0.896 211 N CB -1.487 37.087 38.487 0.145 0.000 0.959 211 N HN 0.565 nan 8.380 nan 0.000 0.442 212 Y N -1.434 118.874 120.300 0.014 0.000 2.607 212 Y HA 0.520 5.027 4.550 -0.070 0.000 0.266 212 Y C 0.185 176.060 175.900 -0.042 0.000 1.178 212 Y CA -1.082 57.014 58.100 -0.006 0.000 1.226 212 Y CB -0.564 37.882 38.460 -0.022 0.000 1.144 212 Y HN 0.084 nan 8.280 nan 0.000 0.528 213 S N -1.329 114.242 115.700 -0.215 0.000 2.693 213 S HA 0.152 4.575 4.470 -0.078 0.000 0.276 213 S C 0.712 175.379 174.600 0.111 0.000 1.192 213 S CA -0.624 57.479 58.200 -0.162 0.000 0.994 213 S CB 0.902 63.965 63.200 -0.229 0.000 1.012 213 S HN 0.442 nan 8.310 nan 0.000 0.550 214 Y N 1.538 121.890 120.300 0.086 0.000 2.070 214 Y HA -0.170 4.336 4.550 -0.073 0.000 0.280 214 Y C 2.222 178.270 175.900 0.246 0.000 1.148 214 Y CA 2.232 60.451 58.100 0.198 0.000 1.125 214 Y CB -0.739 37.829 38.460 0.181 0.000 0.975 214 Y HN 0.478 nan 8.280 nan 0.000 0.492 215 V N 0.315 120.561 119.914 0.553 0.000 2.252 215 V HA -0.359 3.714 4.120 -0.078 0.000 0.249 215 V C 2.604 178.896 176.094 0.331 0.000 1.056 215 V CA 2.145 64.721 62.300 0.459 0.000 1.022 215 V CB -1.640 30.474 31.823 0.484 0.000 0.641 215 V HN 0.696 nan 8.190 nan 0.000 0.445 216 G N -1.511 107.441 108.800 0.252 0.000 2.491 216 G HA2 -0.378 3.535 3.960 -0.078 0.000 0.218 216 G HA3 -0.378 3.535 3.960 -0.078 0.000 0.218 216 G C 1.556 176.530 174.900 0.122 0.000 1.180 216 G CA 1.177 46.372 45.100 0.158 0.000 0.774 216 G HN 0.549 nan 8.290 nan 0.000 0.562 217 Q N -0.729 119.137 119.800 0.110 0.000 2.084 217 Q HA -0.119 4.174 4.340 -0.078 0.000 0.202 217 Q C 2.233 178.234 176.000 0.002 0.000 0.978 217 Q CA 1.410 57.263 55.803 0.084 0.000 0.844 217 Q CB -0.328 28.484 28.738 0.124 0.000 0.898 217 Q HN 0.466 nan 8.270 nan 0.000 0.426 218 F N 0.952 120.752 119.950 -0.251 0.000 2.120 218 F HA -0.252 4.232 4.527 -0.072 0.000 0.300 218 F C 1.538 177.202 175.800 -0.227 0.000 1.095 218 F CA 1.540 59.210 58.000 -0.550 0.000 1.249 218 F CB -0.157 38.414 39.000 -0.715 0.000 0.995 218 F HN 0.081 nan 8.300 nan 0.000 0.480 219 L N 0.081 121.251 121.223 -0.090 0.000 2.093 219 L HA -0.219 4.074 4.340 -0.078 0.000 0.208 219 L C 2.227 179.127 176.870 0.050 0.000 1.085 219 L CA 1.104 55.936 54.840 -0.014 0.000 0.755 219 L CB -0.927 41.196 42.059 0.107 0.000 0.904 219 L HN 0.160 nan 8.230 nan 0.000 0.435 220 N N 0.005 118.715 118.700 0.017 0.000 2.084 220 N HA -0.178 4.515 4.740 -0.078 0.000 0.190 220 N C 1.762 177.241 175.510 -0.052 0.000 1.030 220 N CA 1.058 54.122 53.050 0.022 0.000 0.849 220 N CB -0.236 38.278 38.487 0.044 0.000 1.012 220 N HN 0.252 nan 8.380 nan 0.000 0.423 221 E N 0.475 120.602 120.200 -0.123 0.000 2.219 221 E HA -0.120 4.183 4.350 -0.078 0.000 0.198 221 E C 1.478 177.946 176.600 -0.219 0.000 0.998 221 E CA 0.564 56.870 56.400 -0.158 0.000 0.818 221 E CB -0.091 29.500 29.700 -0.181 0.000 0.741 221 E HN 0.427 nan 8.360 nan 0.000 0.477 222 L N -0.913 120.137 121.223 -0.289 0.000 2.591 222 L HA 0.095 4.388 4.340 -0.078 0.000 0.228 222 L C 1.523 178.239 176.870 -0.257 0.000 1.133 222 L CA 0.505 55.197 54.840 -0.246 0.000 0.880 222 L CB 0.170 42.096 42.059 -0.221 0.000 1.033 222 L HN 0.243 nan 8.230 nan 0.000 0.450 223 G N -0.716 107.958 108.800 -0.210 0.000 2.278 223 G HA2 -0.250 3.663 3.960 -0.078 0.000 0.210 223 G HA3 -0.250 3.663 3.960 -0.078 0.000 0.210 223 G C 0.180 174.934 174.900 -0.243 0.000 1.000 223 G CA -0.617 44.325 45.100 -0.262 0.000 0.635 223 G HN 0.100 nan 8.290 nan 0.000 0.495 224 F N 1.655 121.578 119.950 -0.045 0.000 2.450 224 F HA 0.568 5.053 4.527 -0.070 0.000 0.339 224 F C 1.102 176.893 175.800 -0.015 0.000 1.146 224 F CA 0.182 58.169 58.000 -0.021 0.000 1.267 224 F CB 0.749 39.742 39.000 -0.013 0.000 1.178 224 F HN -0.149 nan 8.300 nan 0.000 0.585 225 K N 1.540 122.062 120.400 0.203 0.000 2.206 225 K HA 0.217 4.491 4.320 -0.078 0.000 0.264 225 K C -0.683 175.985 176.600 0.112 0.000 0.967 225 K CA -0.891 55.466 56.287 0.117 0.000 0.844 225 K CB 1.114 33.659 32.500 0.075 0.000 1.099 225 K HN 0.553 nan 8.250 nan 0.000 0.441 226 N N 1.179 119.933 118.700 0.090 0.000 2.492 226 N HA -0.010 4.683 4.740 -0.078 0.000 0.260 226 N C 0.817 176.360 175.510 0.056 0.000 1.215 226 N CA 0.256 53.348 53.050 0.070 0.000 0.923 226 N CB 1.133 39.662 38.487 0.071 0.000 1.092 226 N HN 0.653 nan 8.380 nan 0.000 0.448 227 A N 3.199 126.043 122.820 0.040 0.000 1.930 227 A HA -0.013 4.260 4.320 -0.078 0.000 0.217 227 A C 0.545 178.157 177.584 0.047 0.000 1.175 227 A CA 0.729 52.786 52.037 0.033 0.000 0.627 227 A CB -0.359 18.651 19.000 0.016 0.000 0.815 227 A HN 0.573 nan 8.150 nan 0.000 0.443 228 L N 1.040 122.297 121.223 0.057 0.000 2.534 228 L HA 0.139 4.433 4.340 -0.078 0.000 0.271 228 L C 0.939 177.856 176.870 0.078 0.000 1.178 228 L CA 0.473 55.357 54.840 0.073 0.000 0.907 228 L CB 0.268 42.370 42.059 0.072 0.000 1.164 228 L HN 0.245 nan 8.230 nan 0.000 0.482 229 S N 2.538 118.285 115.700 0.079 0.000 2.565 229 S HA 0.122 4.545 4.470 -0.078 0.000 0.274 229 S C 0.511 175.167 174.600 0.092 0.000 1.309 229 S CA -0.869 57.375 58.200 0.074 0.000 1.043 229 S CB 0.394 63.629 63.200 0.058 0.000 0.939 229 S HN 0.710 nan 8.310 nan 0.000 0.504 230 D N 3.053 123.506 120.400 0.088 0.000 2.906 230 D HA -0.018 4.575 4.640 -0.078 0.000 0.237 230 D C 0.476 176.813 176.300 0.063 0.000 1.201 230 D CA 0.247 54.302 54.000 0.091 0.000 0.998 230 D CB -0.228 40.614 40.800 0.070 0.000 1.183 230 D HN 0.802 nan 8.370 nan 0.000 0.436 231 D N -1.350 119.094 120.400 0.073 0.000 1.689 231 D HA -0.158 4.435 4.640 -0.078 0.000 0.643 231 D C 1.444 177.789 176.300 0.075 0.000 0.804 231 D CA -0.268 53.766 54.000 0.058 0.000 1.125 231 D CB -0.254 40.572 40.800 0.043 0.000 1.506 231 D HN 0.111 nan 8.370 nan 0.000 0.499 232 V N 2.175 122.146 119.914 0.094 0.000 2.515 232 V HA -0.162 3.912 4.120 -0.078 0.000 0.250 232 V C 2.864 179.041 176.094 0.139 0.000 1.058 232 V CA 2.899 65.278 62.300 0.131 0.000 1.064 232 V CB -0.762 31.151 31.823 0.150 0.000 0.675 232 V HN 0.625 nan 8.190 nan 0.000 0.461 233 T N -3.197 111.435 114.554 0.131 0.000 2.962 233 T HA -0.168 4.136 4.350 -0.078 0.000 0.270 233 T C 1.827 176.598 174.700 0.118 0.000 1.088 233 T CA 0.756 62.942 62.100 0.143 0.000 1.127 233 T CB -0.234 68.785 68.868 0.252 0.000 0.883 233 T HN 0.305 nan 8.240 nan 0.000 0.493 234 K N 1.498 121.951 120.400 0.088 0.000 2.037 234 K HA -0.180 4.094 4.320 -0.078 0.000 0.229 234 K C 1.981 178.614 176.600 0.054 0.000 1.040 234 K CA 2.201 58.521 56.287 0.056 0.000 0.981 234 K CB -1.348 31.182 32.500 0.050 0.000 0.749 234 K HN 0.575 nan 8.250 nan 0.000 0.451 235 G N -0.020 108.815 108.800 0.060 0.000 3.048 235 G HA2 0.260 4.173 3.960 -0.078 0.000 0.151 235 G HA3 0.260 4.173 3.960 -0.078 0.000 0.151 235 G C -0.241 174.681 174.900 0.036 0.000 1.803 235 G CA 0.093 45.222 45.100 0.047 0.000 1.047 235 G HN 0.447 nan 8.290 nan 0.000 0.513 236 L N -0.584 120.639 121.223 -0.000 0.000 2.826 236 L HA -0.170 4.124 4.340 -0.078 0.000 0.520 236 L C 0.592 177.475 176.870 0.022 0.000 1.002 236 L CA -0.396 54.428 54.840 -0.027 0.000 1.275 236 L CB -1.358 40.670 42.059 -0.052 0.000 1.319 236 L HN 0.524 nan 8.230 nan 0.000 0.648 237 S N 2.057 117.773 115.700 0.026 0.000 2.576 237 S HA 0.301 4.724 4.470 -0.078 0.000 0.272 237 S C 0.206 174.853 174.600 0.078 0.000 1.352 237 S CA -0.201 58.031 58.200 0.052 0.000 1.021 237 S CB 0.779 64.012 63.200 0.055 0.000 0.887 237 S HN 0.429 nan 8.310 nan 0.000 0.542 238 K N 1.245 121.702 120.400 0.095 0.000 2.156 238 K HA 0.292 4.566 4.320 -0.078 0.000 0.250 238 K C -1.353 175.368 176.600 0.201 0.000 0.955 238 K CA -0.587 55.778 56.287 0.129 0.000 0.855 238 K CB 1.264 33.824 32.500 0.100 0.000 1.101 238 K HN 0.617 nan 8.250 nan 0.000 0.434 239 Y N 3.829 124.223 120.300 0.157 0.000 2.367 239 Y HA 0.115 4.635 4.550 -0.050 0.000 0.342 239 Y C 0.240 176.331 175.900 0.319 0.000 0.979 239 Y CA -0.489 57.737 58.100 0.210 0.000 1.161 239 Y CB 0.354 38.947 38.460 0.222 0.000 1.155 239 Y HN 0.489 nan 8.280 nan 0.000 0.503 240 L N 5.813 126.862 121.223 -0.289 0.000 3.781 240 L HA -0.407 3.886 4.340 -0.078 0.000 0.426 240 L C 0.741 177.692 176.870 0.135 0.000 1.197 240 L CA 1.741 56.470 54.840 -0.185 0.000 0.907 240 L CB -1.977 39.828 42.059 -0.424 0.000 1.812 240 L HN 0.997 nan 8.230 nan 0.000 0.956 241 K N -3.024 117.454 120.400 0.130 0.000 3.547 241 K HA -0.185 4.089 4.320 -0.078 0.000 0.309 241 K C 0.968 177.667 176.600 0.166 0.000 1.324 241 K CA 1.369 57.739 56.287 0.137 0.000 0.988 241 K CB -1.485 31.076 32.500 0.103 0.000 1.261 241 K HN 0.709 nan 8.250 nan 0.000 0.444 242 G N 0.709 109.648 108.800 0.230 0.000 2.488 242 G HA2 0.475 4.389 3.960 -0.078 0.000 0.318 242 G HA3 0.475 4.389 3.960 -0.078 0.000 0.318 242 G C -2.475 172.167 174.900 -0.429 0.000 1.188 242 G CA -1.313 43.698 45.100 -0.148 0.000 0.944 242 G HN -0.084 nan 8.290 nan 0.000 0.495 243 P HA 0.114 nan 4.420 nan 0.000 0.238 243 P C -1.465 175.218 177.300 -1.027 0.000 1.714 243 P CA 0.087 62.702 63.100 -0.809 0.000 0.908 243 P CB -0.568 30.668 31.700 -0.774 0.000 1.893 244 Y N 0.369 120.545 120.300 -0.207 0.000 2.327 244 Y HA 0.429 4.952 4.550 -0.044 0.000 0.325 244 Y C 0.303 176.188 175.900 -0.024 0.000 0.999 244 Y CA -1.089 56.896 58.100 -0.192 0.000 1.195 244 Y CB 1.591 39.959 38.460 -0.154 0.000 1.132 244 Y HN -0.084 nan 8.280 nan 0.000 0.455 245 L N 3.526 124.793 121.223 0.073 0.000 2.325 245 L HA 0.486 4.779 4.340 -0.078 0.000 0.281 245 L C -0.285 176.613 176.870 0.047 0.000 1.004 245 L CA -1.062 53.806 54.840 0.047 0.000 0.823 245 L CB 1.950 44.006 42.059 -0.005 0.000 1.236 245 L HN 0.528 nan 8.230 nan 0.000 0.415 246 Q N 2.730 122.559 119.800 0.049 0.000 2.332 246 Q HA 0.428 4.721 4.340 -0.078 0.000 0.263 246 Q C -1.426 174.560 176.000 -0.024 0.000 0.979 246 Q CA 0.134 55.956 55.803 0.031 0.000 0.885 246 Q CB 1.168 29.937 28.738 0.052 0.000 1.218 246 Q HN 0.460 nan 8.270 nan 0.000 0.405 247 L N 4.274 125.493 121.223 -0.006 0.000 2.381 247 L HA 0.398 4.691 4.340 -0.078 0.000 0.274 247 L C -1.198 175.694 176.870 0.037 0.000 0.988 247 L CA -0.563 54.266 54.840 -0.018 0.000 0.824 247 L CB 1.731 43.812 42.059 0.036 0.000 1.263 247 L HN 0.865 nan 8.230 nan 0.000 0.410 248 D N 0.209 120.645 120.400 0.060 0.000 2.357 248 D HA 0.086 4.680 4.640 -0.078 0.000 0.242 248 D C 1.229 177.600 176.300 0.118 0.000 1.153 248 D CA 0.224 54.279 54.000 0.093 0.000 0.918 248 D CB 0.659 41.526 40.800 0.112 0.000 1.181 248 D HN 0.614 nan 8.370 nan 0.000 0.435 249 T N -1.296 113.315 114.554 0.096 0.000 2.881 249 T HA -0.195 4.108 4.350 -0.078 0.000 0.270 249 T C 1.254 176.017 174.700 0.105 0.000 1.068 249 T CA 0.989 63.152 62.100 0.106 0.000 1.131 249 T CB -0.289 68.633 68.868 0.090 0.000 0.871 249 T HN 0.359 nan 8.240 nan 0.000 0.479 250 E N 0.277 120.535 120.200 0.096 0.000 2.152 250 E HA -0.049 4.254 4.350 -0.078 0.000 0.192 250 E C 2.017 178.661 176.600 0.073 0.000 0.983 250 E CA 0.912 57.355 56.400 0.072 0.000 0.818 250 E CB -0.490 29.239 29.700 0.049 0.000 0.758 250 E HN 0.727 nan 8.360 nan 0.000 0.467 251 H N 0.370 119.463 119.070 0.039 0.000 2.387 251 H HA -0.131 4.379 4.556 -0.076 0.000 0.299 251 H C 1.941 177.293 175.328 0.039 0.000 1.099 251 H CA 1.332 57.403 56.048 0.038 0.000 1.315 251 H CB -0.005 29.784 29.762 0.044 0.000 1.380 251 H HN 0.026 nan 8.280 nan 0.000 0.513 252 L N 0.346 121.674 121.223 0.175 0.000 1.971 252 L HA -0.197 4.097 4.340 -0.078 0.000 0.215 252 L C 2.433 179.340 176.870 0.061 0.000 1.072 252 L CA 2.089 57.003 54.840 0.123 0.000 0.758 252 L CB -1.224 40.923 42.059 0.147 0.000 0.889 252 L HN 0.315 nan 8.230 nan 0.000 0.433 253 A N -1.017 121.830 122.820 0.045 0.000 1.908 253 A HA -0.242 4.032 4.320 -0.078 0.000 0.218 253 A C 1.977 179.553 177.584 -0.014 0.000 1.181 253 A CA 1.916 53.956 52.037 0.005 0.000 0.627 253 A CB -0.903 18.101 19.000 0.007 0.000 0.818 253 A HN 0.555 nan 8.150 nan 0.000 0.445 254 D N 0.477 120.863 120.400 -0.024 0.000 2.087 254 D HA -0.173 4.420 4.640 -0.078 0.000 0.192 254 D C 2.070 178.351 176.300 -0.032 0.000 0.993 254 D CA 1.788 55.757 54.000 -0.051 0.000 0.828 254 D CB -0.395 40.334 40.800 -0.119 0.000 0.968 254 D HN 0.513 nan 8.370 nan 0.000 0.448 255 L N -1.067 120.151 121.223 -0.009 0.000 2.313 255 L HA 0.079 4.372 4.340 -0.078 0.000 0.214 255 L C 0.403 177.268 176.870 -0.009 0.000 1.119 255 L CA 0.685 55.528 54.840 0.004 0.000 0.809 255 L CB -1.542 40.539 42.059 0.037 0.000 0.933 255 L HN 0.012 nan 8.230 nan 0.000 0.449 256 N N 1.313 120.000 118.700 -0.021 0.000 2.688 256 N HA -0.097 4.596 4.740 -0.078 0.000 0.258 256 N C -2.133 173.344 175.510 -0.055 0.000 1.016 256 N CA 0.384 53.404 53.050 -0.050 0.000 0.747 256 N CB -0.839 37.618 38.487 -0.049 0.000 0.895 256 N HN 0.412 nan 8.380 nan 0.000 0.543 257 P HA -0.022 nan 4.420 nan 0.000 0.266 257 P C 0.399 177.650 177.300 -0.081 0.000 1.193 257 P CA 0.348 63.416 63.100 -0.053 0.000 0.770 257 P CB 0.529 32.199 31.700 -0.050 0.000 0.836 258 E N 0.466 120.626 120.200 -0.068 0.000 2.371 258 E HA -0.026 4.278 4.350 -0.078 0.000 0.194 258 E C 0.988 177.522 176.600 -0.111 0.000 1.012 258 E CA 0.475 56.828 56.400 -0.078 0.000 0.860 258 E CB 0.304 29.975 29.700 -0.049 0.000 0.811 258 E HN 0.345 nan 8.360 nan 0.000 0.502 259 R N 0.132 120.555 120.500 -0.127 0.000 2.668 259 R HA 0.456 4.749 4.340 -0.078 0.000 0.272 259 R C -1.643 174.553 176.300 -0.174 0.000 1.019 259 R CA -0.407 55.582 56.100 -0.186 0.000 0.894 259 R CB 1.369 31.513 30.300 -0.259 0.000 1.228 259 R HN -0.095 nan 8.270 nan 0.000 0.460 260 M N 3.703 123.195 119.600 -0.181 0.000 2.501 260 M HA 0.450 4.883 4.480 -0.078 0.000 0.293 260 M C -1.400 174.791 176.300 -0.182 0.000 1.192 260 M CA -0.976 54.241 55.300 -0.139 0.000 0.886 260 M CB 2.487 35.055 32.600 -0.054 0.000 1.710 260 M HN 0.456 nan 8.290 nan 0.000 0.457 261 I N 3.423 123.869 120.570 -0.207 0.000 2.439 261 I HA 0.377 4.500 4.170 -0.078 0.000 0.285 261 I C -0.906 175.034 176.117 -0.295 0.000 1.021 261 I CA -0.228 60.884 61.300 -0.313 0.000 1.091 261 I CB 1.516 39.246 38.000 -0.450 0.000 1.242 261 I HN 0.443 nan 8.210 nan 0.000 0.439 262 I N 7.093 127.478 120.570 -0.308 0.000 2.307 262 I HA 0.349 4.472 4.170 -0.078 0.000 0.289 262 I C -0.022 175.851 176.117 -0.406 0.000 1.021 262 I CA -0.495 60.608 61.300 -0.327 0.000 1.224 262 I CB 0.884 38.643 38.000 -0.401 0.000 1.376 262 I HN 0.468 nan 8.210 nan 0.000 0.470 263 M N 5.339 124.719 119.600 -0.365 0.000 2.146 263 M HA 0.299 4.733 4.480 -0.078 0.000 0.357 263 M C 0.288 176.436 176.300 -0.254 0.000 1.261 263 M CA 0.230 55.332 55.300 -0.330 0.000 1.106 263 M CB 1.316 33.748 32.600 -0.281 0.000 1.612 263 M HN 0.550 nan 8.290 nan 0.000 0.470 264 T N 0.208 114.632 114.554 -0.218 0.000 2.903 264 T HA 0.297 4.601 4.350 -0.078 0.000 0.299 264 T C -0.117 174.528 174.700 -0.093 0.000 1.093 264 T CA -0.736 61.281 62.100 -0.139 0.000 1.002 264 T CB 1.271 70.047 68.868 -0.153 0.000 1.127 264 T HN 0.648 nan 8.240 nan 0.000 0.488 265 D N 0.495 120.853 120.400 -0.071 0.000 2.354 265 D HA 0.082 4.676 4.640 -0.078 0.000 0.209 265 D C 0.326 176.524 176.300 -0.170 0.000 1.015 265 D CA 0.493 54.416 54.000 -0.128 0.000 0.867 265 D CB 0.024 40.717 40.800 -0.179 0.000 0.933 265 D HN 0.545 nan 8.370 nan 0.000 0.520 266 H N 0.607 119.631 119.070 -0.076 0.000 2.955 266 H HA 0.223 4.721 4.556 -0.097 0.000 0.290 266 H C 1.245 176.538 175.328 -0.059 0.000 1.047 266 H CA -0.016 55.997 56.048 -0.059 0.000 1.484 266 H CB 1.402 31.132 29.762 -0.053 0.000 1.501 266 H HN -0.023 nan 8.280 nan 0.000 0.521 267 A N 4.538 127.369 122.820 0.018 0.000 1.958 267 A HA -0.221 4.053 4.320 -0.078 0.000 0.221 267 A C 1.916 179.512 177.584 0.020 0.000 1.178 267 A CA 1.472 53.513 52.037 0.006 0.000 0.642 267 A CB -0.184 18.813 19.000 -0.005 0.000 0.816 267 A HN 0.633 nan 8.150 nan 0.000 0.453 268 K N -0.248 120.181 120.400 0.048 0.000 2.476 268 K HA 0.040 4.313 4.320 -0.078 0.000 0.196 268 K C -0.306 176.305 176.600 0.020 0.000 1.025 268 K CA 0.050 56.356 56.287 0.031 0.000 1.138 268 K CB 0.150 32.670 32.500 0.033 0.000 0.860 268 K HN 0.354 nan 8.250 nan 0.000 0.515 269 K N 1.362 121.774 120.400 0.020 0.000 3.010 269 K HA -0.238 4.035 4.320 -0.078 0.000 0.255 269 K C 0.029 176.610 176.600 -0.031 0.000 0.929 269 K CA 1.499 57.768 56.287 -0.031 0.000 0.687 269 K CB -1.378 31.083 32.500 -0.065 0.000 1.304 269 K HN 0.518 nan 8.250 nan 0.000 0.479 270 D N -0.687 119.696 120.400 -0.028 0.000 2.297 270 D HA 0.013 4.607 4.640 -0.078 0.000 0.233 270 D C 0.094 176.309 176.300 -0.142 0.000 1.056 270 D CA 0.618 54.583 54.000 -0.058 0.000 0.938 270 D CB -0.373 40.387 40.800 -0.067 0.000 1.048 270 D HN 0.176 nan 8.370 nan 0.000 0.442 271 S N -1.242 114.153 115.700 -0.509 0.000 3.066 271 S HA -0.058 4.366 4.470 -0.078 0.000 0.845 271 S C 0.956 175.397 174.600 -0.266 0.000 0.957 271 S CA 0.421 58.233 58.200 -0.646 0.000 1.344 271 S CB -0.868 62.113 63.200 -0.365 0.000 0.987 271 S HN 0.881 nan 8.310 nan 0.000 0.359 272 A N 4.366 127.042 122.820 -0.240 0.000 1.948 272 A HA -0.128 4.146 4.320 -0.078 0.000 0.220 272 A C 1.780 179.296 177.584 -0.112 0.000 1.177 272 A CA 2.291 54.249 52.037 -0.132 0.000 0.636 272 A CB -0.630 18.317 19.000 -0.087 0.000 0.815 272 A HN 0.956 nan 8.150 nan 0.000 0.449 273 E N -1.280 118.864 120.200 -0.093 0.000 2.047 273 E HA -0.126 4.177 4.350 -0.078 0.000 0.191 273 E C 1.609 178.160 176.600 -0.082 0.000 0.987 273 E CA 1.381 57.741 56.400 -0.066 0.000 0.799 273 E CB -0.314 29.369 29.700 -0.029 0.000 0.752 273 E HN 0.634 nan 8.360 nan 0.000 0.449 274 F N 0.981 120.793 119.950 -0.231 0.000 2.259 274 F HA -0.007 4.489 4.527 -0.053 0.000 0.298 274 F C 1.652 177.253 175.800 -0.331 0.000 1.088 274 F CA 1.045 58.867 58.000 -0.298 0.000 1.358 274 F CB 0.168 39.003 39.000 -0.276 0.000 1.040 274 F HN -0.140 nan 8.300 nan 0.000 0.505 275 K N 0.390 120.572 120.400 -0.363 0.000 2.148 275 K HA -0.117 4.157 4.320 -0.078 0.000 0.204 275 K C 2.106 178.472 176.600 -0.390 0.000 1.050 275 K CA 0.660 56.700 56.287 -0.413 0.000 0.942 275 K CB -0.239 32.136 32.500 -0.209 0.000 0.724 275 K HN 0.229 nan 8.250 nan 0.000 0.446 276 K N 0.958 121.179 120.400 -0.298 0.000 2.097 276 K HA -0.093 4.181 4.320 -0.078 0.000 0.205 276 K C 2.115 178.534 176.600 -0.301 0.000 1.050 276 K CA 0.536 56.682 56.287 -0.236 0.000 0.938 276 K CB -0.221 32.187 32.500 -0.153 0.000 0.718 276 K HN 0.025 nan 8.250 nan 0.000 0.442 277 L N 1.818 122.778 121.223 -0.439 0.000 2.083 277 L HA -0.170 4.123 4.340 -0.078 0.000 0.209 277 L C 2.149 178.509 176.870 -0.849 0.000 1.083 277 L CA 1.660 56.162 54.840 -0.563 0.000 0.752 277 L CB -0.248 41.420 42.059 -0.651 0.000 0.899 277 L HN 0.177 nan 8.230 nan 0.000 0.433 278 Q N -1.036 118.122 119.800 -1.070 0.000 2.297 278 Q HA -0.160 4.134 4.340 -0.078 0.000 0.204 278 Q C 1.878 177.731 176.000 -0.245 0.000 0.962 278 Q CA 1.066 56.340 55.803 -0.882 0.000 0.879 278 Q CB 0.086 28.361 28.738 -0.773 0.000 0.947 278 Q HN 0.632 nan 8.270 nan 0.000 0.462 279 E N 0.714 120.776 120.200 -0.231 0.000 2.230 279 E HA -0.057 4.246 4.350 -0.078 0.000 0.192 279 E C 0.319 176.898 176.600 -0.034 0.000 0.987 279 E CA -0.083 56.258 56.400 -0.098 0.000 0.841 279 E CB 0.227 29.862 29.700 -0.109 0.000 0.783 279 E HN 0.267 nan 8.360 nan 0.000 0.481 280 D N 0.222 120.597 120.400 -0.043 0.000 2.531 280 D HA -0.057 4.537 4.640 -0.078 0.000 0.239 280 D C 0.860 177.210 176.300 0.084 0.000 1.144 280 D CA 0.094 54.105 54.000 0.018 0.000 0.869 280 D CB 1.266 42.078 40.800 0.020 0.000 1.160 280 D HN 0.063 nan 8.370 nan 0.000 0.484 281 A N 3.470 126.321 122.820 0.052 0.000 1.978 281 A HA -0.169 4.105 4.320 -0.078 0.000 0.220 281 A C 2.089 179.708 177.584 0.059 0.000 1.170 281 A CA 1.598 53.664 52.037 0.048 0.000 0.636 281 A CB -0.236 18.779 19.000 0.024 0.000 0.810 281 A HN 0.675 nan 8.150 nan 0.000 0.448 282 T N -1.548 113.050 114.554 0.075 0.000 3.023 282 T HA -0.097 4.207 4.350 -0.078 0.000 0.266 282 T C 1.486 176.245 174.700 0.098 0.000 1.093 282 T CA 0.745 62.885 62.100 0.066 0.000 1.129 282 T CB -0.223 68.683 68.868 0.064 0.000 0.899 282 T HN 0.762 nan 8.240 nan 0.000 0.491 283 W N 2.614 123.892 121.300 -0.036 0.000 2.409 283 W HA -0.008 4.609 4.660 -0.070 0.000 0.299 283 W C 1.398 177.892 176.519 -0.042 0.000 1.203 283 W CA 0.658 57.978 57.345 -0.042 0.000 1.298 283 W CB -0.178 29.238 29.460 -0.072 0.000 1.127 283 W HN 0.182 nan 8.180 nan 0.000 0.528 284 K N 0.641 121.068 120.400 0.046 0.000 2.211 284 K HA -0.169 4.105 4.320 -0.078 0.000 0.204 284 K C 1.843 178.358 176.600 -0.142 0.000 1.047 284 K CA 1.460 57.716 56.287 -0.052 0.000 0.935 284 K CB -0.201 32.326 32.500 0.045 0.000 0.728 284 K HN 0.148 nan 8.250 nan 0.000 0.452 285 K N 0.603 120.933 120.400 -0.117 0.000 2.426 285 K HA 0.131 4.404 4.320 -0.078 0.000 0.193 285 K C 0.465 176.976 176.600 -0.148 0.000 1.028 285 K CA -0.107 56.117 56.287 -0.105 0.000 1.047 285 K CB 0.143 32.609 32.500 -0.057 0.000 0.821 285 K HN 0.061 nan 8.250 nan 0.000 0.513 286 L N 2.395 123.476 121.223 -0.236 0.000 2.529 286 L HA -0.097 4.196 4.340 -0.078 0.000 0.287 286 L C 1.832 178.563 176.870 -0.232 0.000 1.241 286 L CA -0.164 54.518 54.840 -0.263 0.000 0.857 286 L CB 0.126 41.916 42.059 -0.450 0.000 1.113 286 L HN 0.262 nan 8.230 nan 0.000 0.504 287 N N 2.264 120.861 118.700 -0.172 0.000 2.142 287 N HA -0.147 4.547 4.740 -0.078 0.000 0.186 287 N C 1.498 176.916 175.510 -0.154 0.000 1.023 287 N CA 1.717 54.686 53.050 -0.134 0.000 0.852 287 N CB 0.129 38.559 38.487 -0.095 0.000 0.998 287 N HN 0.766 nan 8.380 nan 0.000 0.424 288 A N 0.487 123.193 122.820 -0.190 0.000 2.015 288 A HA 0.007 4.281 4.320 -0.078 0.000 0.219 288 A C 2.504 179.958 177.584 -0.216 0.000 1.163 288 A CA 1.139 53.062 52.037 -0.190 0.000 0.646 288 A CB -0.484 18.398 19.000 -0.197 0.000 0.806 288 A HN 0.195 nan 8.150 nan 0.000 0.448 289 V N -0.368 119.351 119.914 -0.325 0.000 2.488 289 V HA -0.146 3.927 4.120 -0.078 0.000 0.246 289 V C 2.338 178.321 176.094 -0.184 0.000 1.046 289 V CA 2.065 64.164 62.300 -0.335 0.000 1.053 289 V CB -0.437 30.994 31.823 -0.655 0.000 0.679 289 V HN 0.508 nan 8.190 nan 0.000 0.458 290 K N 0.067 120.364 120.400 -0.171 0.000 2.296 290 K HA 0.015 4.288 4.320 -0.078 0.000 0.200 290 K C 1.101 177.657 176.600 -0.074 0.000 1.048 290 K CA 0.585 56.809 56.287 -0.105 0.000 0.966 290 K CB 0.037 32.477 32.500 -0.099 0.000 0.754 290 K HN 0.379 nan 8.250 nan 0.000 0.466 291 N N 1.197 119.849 118.700 -0.081 0.000 2.251 291 N HA 0.029 4.723 4.740 -0.078 0.000 0.217 291 N C -1.036 174.448 175.510 -0.043 0.000 1.124 291 N CA 0.139 53.157 53.050 -0.054 0.000 0.843 291 N CB 0.313 38.767 38.487 -0.054 0.000 1.024 291 N HN 0.148 nan 8.380 nan 0.000 0.501 292 N N 0.658 119.331 118.700 -0.046 0.000 2.727 292 N HA -0.199 4.495 4.740 -0.078 0.000 0.251 292 N C -0.505 174.990 175.510 -0.025 0.000 1.040 292 N CA 0.353 53.389 53.050 -0.022 0.000 0.712 292 N CB -0.904 37.583 38.487 0.001 0.000 0.912 292 N HN 0.240 nan 8.380 nan 0.000 0.545 293 R N 0.139 120.600 120.500 -0.064 0.000 2.772 293 R HA 0.248 4.542 4.340 -0.078 0.000 0.358 293 R C -1.121 175.103 176.300 -0.125 0.000 1.143 293 R CA -0.311 55.726 56.100 -0.104 0.000 1.153 293 R CB 0.994 31.211 30.300 -0.139 0.000 1.329 293 R HN 0.025 nan 8.270 nan 0.000 0.615 294 V N 0.982 120.859 119.914 -0.062 0.000 2.384 294 V HA 0.314 4.387 4.120 -0.078 0.000 0.287 294 V C -0.548 175.527 176.094 -0.033 0.000 1.020 294 V CA -0.798 61.486 62.300 -0.026 0.000 0.850 294 V CB 2.001 33.889 31.823 0.108 0.000 0.987 294 V HN 0.227 nan 8.190 nan 0.000 0.436 295 D N 4.325 124.664 120.400 -0.101 0.000 2.391 295 D HA 0.638 5.231 4.640 -0.078 0.000 0.245 295 D C -0.589 175.586 176.300 -0.209 0.000 1.069 295 D CA -0.176 53.751 54.000 -0.122 0.000 0.831 295 D CB 2.131 42.856 40.800 -0.126 0.000 1.204 295 D HN 0.398 nan 8.370 nan 0.000 0.503 296 I N 2.607 123.058 120.570 -0.198 0.000 2.354 296 I HA 0.476 4.600 4.170 -0.078 0.000 0.292 296 I C -0.069 175.869 176.117 -0.299 0.000 0.989 296 I CA -0.832 60.298 61.300 -0.284 0.000 1.188 296 I CB 1.211 39.051 38.000 -0.267 0.000 1.342 296 I HN 0.181 nan 8.210 nan 0.000 0.457 297 V N 1.400 121.068 119.914 -0.410 0.000 3.167 297 V HA 0.592 4.665 4.120 -0.078 0.000 0.310 297 V C -0.965 174.942 176.094 -0.311 0.000 1.207 297 V CA -0.882 61.159 62.300 -0.433 0.000 1.059 297 V CB 2.010 33.273 31.823 -0.933 0.000 1.079 297 V HN 0.590 nan 8.190 nan 0.000 0.446 298 D N 0.495 120.808 120.400 -0.146 0.000 2.317 298 D HA 0.327 4.920 4.640 -0.078 0.000 0.252 298 D C 0.957 177.267 176.300 0.015 0.000 1.174 298 D CA 0.008 53.985 54.000 -0.040 0.000 0.866 298 D CB 1.409 42.221 40.800 0.020 0.000 1.127 298 D HN 0.631 nan 8.370 nan 0.000 0.467 299 R N 2.799 123.269 120.500 -0.050 0.000 2.075 299 R HA -0.117 4.177 4.340 -0.078 0.000 0.232 299 R C 0.733 177.021 176.300 -0.020 0.000 1.126 299 R CA 0.985 57.063 56.100 -0.037 0.000 0.963 299 R CB 0.128 30.378 30.300 -0.082 0.000 0.858 299 R HN 0.546 nan 8.270 nan 0.000 0.435 300 D N 0.041 120.405 120.400 -0.059 0.000 2.154 300 D HA -0.189 4.405 4.640 -0.078 0.000 0.190 300 D C 1.914 178.156 176.300 -0.097 0.000 1.003 300 D CA 1.532 55.464 54.000 -0.114 0.000 0.849 300 D CB -0.367 40.349 40.800 -0.139 0.000 0.942 300 D HN 0.063 nan 8.370 nan 0.000 0.446 301 V N -0.595 119.306 119.914 -0.021 0.000 2.307 301 V HA -0.200 3.873 4.120 -0.078 0.000 0.245 301 V C 2.172 178.244 176.094 -0.037 0.000 1.045 301 V CA 1.444 63.731 62.300 -0.021 0.000 1.024 301 V CB -0.542 31.314 31.823 0.055 0.000 0.651 301 V HN 0.246 nan 8.190 nan 0.000 0.449 302 W N -0.391 120.829 121.300 -0.134 0.000 2.453 302 W HA 0.207 4.816 4.660 -0.085 0.000 0.289 302 W C 2.367 178.822 176.519 -0.105 0.000 1.215 302 W CA 1.394 58.665 57.345 -0.123 0.000 1.297 302 W CB -0.240 29.152 29.460 -0.113 0.000 1.113 302 W HN 0.200 nan 8.180 nan 0.000 0.551 303 A N -0.966 121.915 122.820 0.102 0.000 2.026 303 A HA 0.200 4.474 4.320 -0.078 0.000 0.201 303 A C 1.897 179.474 177.584 -0.011 0.000 1.318 303 A CA 0.174 52.263 52.037 0.086 0.000 0.857 303 A CB -0.029 19.021 19.000 0.083 0.000 0.939 303 A HN 0.100 nan 8.150 nan 0.000 0.476 304 R N -0.530 119.944 120.500 -0.044 0.000 2.156 304 R HA 0.137 4.431 4.340 -0.078 0.000 0.207 304 R C 2.219 178.480 176.300 -0.065 0.000 1.040 304 R CA 1.073 57.163 56.100 -0.017 0.000 1.013 304 R CB -0.153 30.128 30.300 -0.032 0.000 0.931 304 R HN 0.400 nan 8.270 nan 0.000 0.465 305 S N 0.773 116.367 115.700 -0.175 0.000 2.343 305 S HA -0.071 4.352 4.470 -0.078 0.000 0.219 305 S C 0.459 174.918 174.600 -0.234 0.000 1.033 305 S CA 0.819 58.903 58.200 -0.194 0.000 1.014 305 S CB -0.052 63.027 63.200 -0.202 0.000 0.915 305 S HN 0.284 nan 8.310 nan 0.000 0.435 306 R N 0.770 120.989 120.500 -0.468 0.000 3.264 306 R HA -0.140 4.154 4.340 -0.078 0.000 0.251 306 R C 0.062 176.199 176.300 -0.273 0.000 0.971 306 R CA 0.191 55.808 56.100 -0.804 0.000 0.658 306 R CB -2.124 27.732 30.300 -0.740 0.000 1.095 306 R HN 0.476 nan 8.270 nan 0.000 0.443 307 G N -0.988 107.742 108.800 -0.117 0.000 2.818 307 G HA2 0.571 4.485 3.960 -0.078 0.000 0.286 307 G HA3 0.571 4.485 3.960 -0.078 0.000 0.286 307 G C 0.826 175.743 174.900 0.028 0.000 1.364 307 G CA -0.942 44.147 45.100 -0.018 0.000 0.938 307 G HN 0.040 nan 8.290 nan 0.000 0.490 308 L N 0.089 121.270 121.223 -0.071 0.000 1.994 308 L HA -0.059 4.234 4.340 -0.078 0.000 0.208 308 L C 2.779 179.728 176.870 0.131 0.000 1.071 308 L CA 0.697 55.504 54.840 -0.055 0.000 0.745 308 L CB -0.426 41.477 42.059 -0.259 0.000 0.892 308 L HN 0.381 nan 8.230 nan 0.000 0.431 309 I N 0.377 120.978 120.570 0.052 0.000 2.163 309 I HA -0.298 3.825 4.170 -0.078 0.000 0.243 309 I C 2.923 179.043 176.117 0.006 0.000 1.085 309 I CA 2.123 63.450 61.300 0.045 0.000 1.347 309 I CB -1.255 36.757 38.000 0.021 0.000 1.044 309 I HN 0.422 nan 8.210 nan 0.000 0.408 310 S N 1.109 116.785 115.700 -0.039 0.000 2.368 310 S HA -0.156 4.267 4.470 -0.078 0.000 0.225 310 S C 2.174 176.647 174.600 -0.212 0.000 1.030 310 S CA 1.480 59.604 58.200 -0.126 0.000 0.999 310 S CB -0.809 62.293 63.200 -0.164 0.000 0.844 310 S HN 0.560 nan 8.310 nan 0.000 0.459 311 S N 2.216 117.846 115.700 -0.117 0.000 2.382 311 S HA -0.139 4.284 4.470 -0.078 0.000 0.228 311 S C 1.744 176.289 174.600 -0.090 0.000 1.027 311 S CA 1.210 59.263 58.200 -0.245 0.000 0.991 311 S CB -0.742 62.526 63.200 0.114 0.000 0.823 311 S HN 0.710 nan 8.310 nan 0.000 0.469 312 E N 1.282 121.514 120.200 0.053 0.000 2.153 312 E HA -0.130 4.173 4.350 -0.078 0.000 0.194 312 E C 2.244 178.830 176.600 -0.023 0.000 0.988 312 E CA 1.277 57.740 56.400 0.104 0.000 0.811 312 E CB -0.091 29.703 29.700 0.155 0.000 0.746 312 E HN 0.657 nan 8.360 nan 0.000 0.466 313 E N 0.344 120.483 120.200 -0.102 0.000 2.076 313 E HA -0.113 4.191 4.350 -0.078 0.000 0.190 313 E C 2.114 178.583 176.600 -0.217 0.000 0.979 313 E CA 0.697 57.014 56.400 -0.139 0.000 0.807 313 E CB -0.161 29.480 29.700 -0.099 0.000 0.761 313 E HN 0.331 nan 8.360 nan 0.000 0.454 314 M N 1.029 120.390 119.600 -0.398 0.000 2.082 314 M HA -0.185 4.248 4.480 -0.078 0.000 0.258 314 M C 2.448 178.629 176.300 -0.197 0.000 1.069 314 M CA 2.003 56.910 55.300 -0.655 0.000 1.102 314 M CB -0.335 31.439 32.600 -1.377 0.000 1.336 314 M HN 0.102 nan 8.290 nan 0.000 0.404 315 A N -0.471 122.300 122.820 -0.082 0.000 1.968 315 A HA -0.139 4.135 4.320 -0.078 0.000 0.217 315 A C 2.096 179.393 177.584 -0.477 0.000 1.169 315 A CA 1.529 53.533 52.037 -0.056 0.000 0.638 315 A CB -0.487 18.591 19.000 0.131 0.000 0.812 315 A HN 0.428 nan 8.150 nan 0.000 0.446 316 K N -0.132 119.784 120.400 -0.807 0.000 2.025 316 K HA -0.183 4.090 4.320 -0.078 0.000 0.207 316 K C 2.014 178.439 176.600 -0.291 0.000 1.049 316 K CA 1.573 57.354 56.287 -0.844 0.000 0.933 316 K CB -0.158 31.973 32.500 -0.615 0.000 0.714 316 K HN 0.556 nan 8.250 nan 0.000 0.438 317 E N 0.726 120.852 120.200 -0.123 0.000 2.048 317 E HA -0.238 4.066 4.350 -0.078 0.000 0.202 317 E C 1.946 178.594 176.600 0.080 0.000 1.021 317 E CA 1.866 58.294 56.400 0.046 0.000 0.825 317 E CB -0.198 29.637 29.700 0.225 0.000 0.756 317 E HN 0.288 nan 8.360 nan 0.000 0.454 318 L N -0.000 121.315 121.223 0.153 0.000 2.187 318 L HA -0.206 4.088 4.340 -0.078 0.000 0.213 318 L C 2.415 179.279 176.870 -0.010 0.000 1.100 318 L CA 0.652 55.609 54.840 0.196 0.000 0.765 318 L CB -0.266 41.989 42.059 0.327 0.000 0.904 318 L HN 0.164 nan 8.230 nan 0.000 0.437 319 V N -0.435 119.442 119.914 -0.061 0.000 2.379 319 V HA -0.221 3.853 4.120 -0.078 0.000 0.245 319 V C 2.296 178.324 176.094 -0.110 0.000 1.044 319 V CA 1.656 63.900 62.300 -0.094 0.000 1.036 319 V CB -0.356 31.443 31.823 -0.040 0.000 0.664 319 V HN 0.460 nan 8.190 nan 0.000 0.453 320 E N 0.041 120.197 120.200 -0.073 0.000 2.150 320 E HA -0.147 4.156 4.350 -0.078 0.000 0.193 320 E C 2.203 178.773 176.600 -0.051 0.000 0.985 320 E CA 1.007 57.378 56.400 -0.048 0.000 0.814 320 E CB -0.129 29.557 29.700 -0.023 0.000 0.752 320 E HN 0.506 nan 8.360 nan 0.000 0.466 321 L N 1.040 122.239 121.223 -0.041 0.000 2.109 321 L HA -0.136 4.158 4.340 -0.078 0.000 0.207 321 L C 2.733 179.496 176.870 -0.178 0.000 1.086 321 L CA 1.137 55.980 54.840 0.006 0.000 0.760 321 L CB -0.509 41.665 42.059 0.191 0.000 0.910 321 L HN 0.177 nan 8.230 nan 0.000 0.437 322 S N -0.916 114.419 115.700 -0.609 0.000 2.400 322 S HA -0.162 4.261 4.470 -0.078 0.000 0.232 322 S C 0.803 175.214 174.600 -0.314 0.000 1.025 322 S CA 0.534 58.201 58.200 -0.889 0.000 0.993 322 S CB -0.067 62.634 63.200 -0.831 0.000 0.808 322 S HN 0.327 nan 8.310 nan 0.000 0.478 323 K N 0.000 120.291 120.400 -0.182 0.000 2.780 323 K HA 0.000 4.273 4.320 -0.078 0.000 0.191 323 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 323 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543