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 2oy5_1_O DATA FIRST_RESID 24 DATA SEQUENCE SHMKNSVSVD LPGSMKVLVS KSSNADGKYD LIATVDALEL SGTSDKNNGS DATA SEQUENCE GVLEGVKADA SKVKLTISDD LGQTTLEVFK SDGSTLVYKY VYSKDKSYTY DATA SEQUENCE EYFNEKGEVS YKYIYRADGT RLEYTGIKSD GSGKAKEVLK GYVLEGTLTA DATA SEQUENCE EKTTLVVKEG TVTLSKNISK SGEVSVELND TDSSAATKKT AAWNSGTSTL DATA SEQUENCE TITVNSKKTK DLVFTSSNTI TVQQYDSNGT SLEGSAVEIT KLDEIKNALK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.270 174.600 -0.549 0.000 1.055 24 S CA 0.000 58.017 58.200 -0.304 0.000 1.107 24 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 25 H N 1.319 120.399 119.070 0.016 0.000 2.895 25 H HA 0.672 5.286 4.556 0.097 0.000 0.373 25 H C -0.903 174.435 175.328 0.016 0.000 1.174 25 H CA -0.718 55.339 56.048 0.015 0.000 1.144 25 H CB 1.980 31.749 29.762 0.012 0.000 1.793 25 H HN 0.577 nan 8.280 nan 0.000 0.551 26 M N 2.962 122.651 119.600 0.147 0.000 2.265 26 M HA 0.108 4.646 4.480 0.095 0.000 0.262 26 M C -1.100 175.243 176.300 0.072 0.000 1.026 26 M CA -0.919 54.434 55.300 0.088 0.000 0.987 26 M CB 1.712 34.349 32.600 0.062 0.000 1.937 26 M HN 0.494 nan 8.290 nan 0.000 0.481 27 K N 4.337 124.768 120.400 0.053 0.000 2.530 27 K HA -0.044 4.333 4.320 0.095 0.000 0.280 27 K C -0.439 176.183 176.600 0.036 0.000 1.004 27 K CA 0.551 56.860 56.287 0.036 0.000 1.071 27 K CB -0.235 32.279 32.500 0.024 0.000 0.876 27 K HN 0.815 nan 8.250 nan 0.000 0.487 28 N N 0.450 119.170 118.700 0.033 0.000 2.671 28 N HA -0.186 4.611 4.740 0.095 0.000 0.261 28 N C -0.892 174.645 175.510 0.045 0.000 1.053 28 N CA 1.328 54.398 53.050 0.034 0.000 0.732 28 N CB -1.307 37.196 38.487 0.026 0.000 0.887 28 N HN 0.910 nan 8.380 nan 0.000 0.546 29 S N -2.431 113.298 115.700 0.047 0.000 2.697 29 S HA 0.849 5.376 4.470 0.095 0.000 0.289 29 S C -0.442 174.185 174.600 0.044 0.000 1.149 29 S CA -0.734 57.498 58.200 0.053 0.000 0.850 29 S CB 3.237 66.469 63.200 0.053 0.000 1.151 29 S HN 0.025 nan 8.310 nan 0.000 0.491 30 V N 0.979 120.917 119.914 0.040 0.000 2.709 30 V HA 0.679 4.856 4.120 0.095 0.000 0.308 30 V C -0.076 176.029 176.094 0.018 0.000 1.062 30 V CA -0.722 61.594 62.300 0.027 0.000 0.901 30 V CB 1.740 33.576 31.823 0.022 0.000 1.003 30 V HN 0.977 nan 8.190 nan 0.000 0.425 31 S N 2.695 118.403 115.700 0.012 0.000 2.525 31 S HA 0.710 5.237 4.470 0.095 0.000 0.278 31 S C -0.609 173.990 174.600 -0.001 0.000 1.234 31 S CA -0.354 57.849 58.200 0.005 0.000 1.058 31 S CB 1.017 64.219 63.200 0.003 0.000 0.983 31 S HN 0.546 nan 8.310 nan 0.000 0.495 32 V N 4.787 124.698 119.914 -0.005 0.000 2.531 32 V HA 0.375 4.552 4.120 0.095 0.000 0.301 32 V C -0.756 175.331 176.094 -0.010 0.000 1.034 32 V CA -1.016 61.279 62.300 -0.009 0.000 0.865 32 V CB 1.969 33.785 31.823 -0.012 0.000 0.995 32 V HN 0.781 nan 8.190 nan 0.000 0.424 33 D N 4.004 124.396 120.400 -0.012 0.000 2.304 33 D HA 0.656 5.353 4.640 0.095 0.000 0.250 33 D C -0.342 175.949 176.300 -0.015 0.000 1.107 33 D CA 0.223 54.212 54.000 -0.017 0.000 0.885 33 D CB 1.256 42.045 40.800 -0.018 0.000 1.192 33 D HN 0.346 nan 8.370 nan 0.000 0.436 34 L N 2.578 123.788 121.223 -0.022 0.000 2.283 34 L HA 0.526 4.923 4.340 0.095 0.000 0.259 34 L C -2.229 174.619 176.870 -0.037 0.000 1.027 34 L CA -2.301 52.530 54.840 -0.015 0.000 0.828 34 L CB 1.699 43.755 42.059 -0.005 0.000 1.380 34 L HN 0.146 nan 8.230 nan 0.000 0.425 35 P HA 0.077 nan 4.420 nan 0.000 0.266 35 P C 0.553 177.720 177.300 -0.221 0.000 1.193 35 P CA 0.711 63.790 63.100 -0.035 0.000 0.770 35 P CB 0.464 32.218 31.700 0.090 0.000 0.836 36 G N 1.541 109.995 108.800 -0.578 0.000 2.148 36 G HA2 -0.293 3.724 3.960 0.095 0.000 0.254 36 G HA3 -0.293 3.724 3.960 0.095 0.000 0.254 36 G C 0.498 175.025 174.900 -0.621 0.000 0.981 36 G CA 0.243 44.514 45.100 -1.382 0.000 0.670 36 G HN 0.590 nan 8.290 nan 0.000 0.528 37 S N -1.619 113.881 115.700 -0.333 0.000 3.587 37 S HA -0.229 4.298 4.470 0.095 0.000 0.337 37 S C 0.848 175.373 174.600 -0.126 0.000 1.119 37 S CA 1.802 59.891 58.200 -0.185 0.000 0.976 37 S CB -1.207 61.891 63.200 -0.169 0.000 0.922 37 S HN 0.887 nan 8.310 nan 0.000 0.503 38 M N 0.451 119.985 119.600 -0.110 0.000 2.283 38 M HA 0.422 4.959 4.480 0.095 0.000 0.314 38 M C 0.366 176.647 176.300 -0.031 0.000 1.153 38 M CA 0.238 55.511 55.300 -0.045 0.000 1.084 38 M CB 0.944 33.539 32.600 -0.009 0.000 1.468 38 M HN 0.051 nan 8.290 nan 0.000 0.474 39 K N 0.444 120.834 120.400 -0.016 0.000 2.469 39 K HA 0.699 5.077 4.320 0.095 0.000 0.254 39 K C -1.826 174.770 176.600 -0.007 0.000 0.939 39 K CA -0.792 55.487 56.287 -0.014 0.000 0.812 39 K CB 2.996 35.485 32.500 -0.019 0.000 1.301 39 K HN 0.418 nan 8.250 nan 0.000 0.433 40 V N 3.405 123.317 119.914 -0.005 0.000 2.789 40 V HA 0.457 4.634 4.120 0.095 0.000 0.311 40 V C -1.665 174.430 176.094 0.001 0.000 1.073 40 V CA -0.991 61.309 62.300 0.000 0.000 0.921 40 V CB 1.727 33.553 31.823 0.005 0.000 1.009 40 V HN 0.506 nan 8.190 nan 0.000 0.426 41 L N 6.130 127.356 121.223 0.005 0.000 2.289 41 L HA 0.662 5.059 4.340 0.095 0.000 0.285 41 L C -0.121 176.766 176.870 0.029 0.000 1.049 41 L CA 0.083 54.932 54.840 0.015 0.000 0.804 41 L CB 1.445 43.514 42.059 0.017 0.000 1.195 41 L HN 0.501 nan 8.230 nan 0.000 0.428 42 V N 2.818 122.753 119.914 0.036 0.000 2.735 42 V HA 0.642 4.819 4.120 0.095 0.000 0.310 42 V C -0.069 176.083 176.094 0.097 0.000 1.061 42 V CA -0.571 61.765 62.300 0.060 0.000 0.913 42 V CB 2.495 34.331 31.823 0.021 0.000 1.005 42 V HN 0.938 nan 8.190 nan 0.000 0.428 43 S N 5.214 121.009 115.700 0.159 0.000 2.568 43 S HA 0.221 4.748 4.470 0.095 0.000 0.282 43 S C 0.819 175.554 174.600 0.224 0.000 1.338 43 S CA -0.213 58.085 58.200 0.163 0.000 1.045 43 S CB 0.807 64.085 63.200 0.130 0.000 0.873 43 S HN 0.822 nan 8.310 nan 0.000 0.516 44 K N 1.043 121.529 120.400 0.144 0.000 2.148 44 K HA -0.025 4.352 4.320 0.095 0.000 0.204 44 K C 0.608 177.331 176.600 0.205 0.000 1.050 44 K CA 1.193 57.565 56.287 0.142 0.000 0.942 44 K CB -0.156 32.392 32.500 0.080 0.000 0.724 44 K HN 0.849 nan 8.250 nan 0.000 0.446 45 S N -0.433 115.349 115.700 0.136 0.000 2.627 45 S HA 0.359 4.886 4.470 0.095 0.000 0.283 45 S C -0.385 174.022 174.600 -0.321 0.000 1.127 45 S CA -1.163 57.049 58.200 0.019 0.000 0.863 45 S CB 1.860 65.058 63.200 -0.004 0.000 1.121 45 S HN 0.141 nan 8.310 nan 0.000 0.479 46 S N 0.949 116.293 115.700 -0.592 0.000 2.632 46 S HA 0.498 5.025 4.470 0.095 0.000 0.267 46 S C 0.144 174.546 174.600 -0.330 0.000 1.276 46 S CA -0.650 57.091 58.200 -0.765 0.000 0.998 46 S CB -0.142 62.617 63.200 -0.736 0.000 0.953 46 S HN 0.919 nan 8.310 nan 0.000 0.547 47 N N 0.666 119.214 118.700 -0.254 0.000 2.374 47 N HA 0.448 5.245 4.740 0.095 0.000 0.284 47 N C 1.134 176.583 175.510 -0.101 0.000 1.280 47 N CA -0.244 52.725 53.050 -0.135 0.000 0.963 47 N CB -0.440 37.990 38.487 -0.095 0.000 1.141 47 N HN 0.705 nan 8.380 nan 0.000 0.565 48 A N -1.076 121.705 122.820 -0.065 0.000 2.019 48 A HA -0.145 4.233 4.320 0.095 0.000 0.219 48 A C 1.087 178.646 177.584 -0.042 0.000 1.164 48 A CA 1.433 53.442 52.037 -0.047 0.000 0.644 48 A CB -0.704 18.276 19.000 -0.033 0.000 0.805 48 A HN 0.736 nan 8.150 nan 0.000 0.449 49 D N -1.329 119.045 120.400 -0.044 0.000 2.340 49 D HA 0.222 4.919 4.640 0.095 0.000 0.220 49 D C 1.276 177.554 176.300 -0.036 0.000 1.039 49 D CA 0.936 54.917 54.000 -0.032 0.000 0.866 49 D CB 0.149 40.935 40.800 -0.024 0.000 0.913 49 D HN 0.601 nan 8.370 nan 0.000 0.523 50 G N 1.585 110.346 108.800 -0.065 0.000 2.141 50 G HA2 -0.262 3.755 3.960 0.095 0.000 0.242 50 G HA3 -0.262 3.755 3.960 0.095 0.000 0.242 50 G C 0.298 175.147 174.900 -0.086 0.000 0.982 50 G CA -0.083 44.974 45.100 -0.071 0.000 0.662 50 G HN 0.235 nan 8.290 nan 0.000 0.527 51 K N -0.550 119.788 120.400 -0.103 0.000 2.098 51 K HA 0.604 4.982 4.320 0.095 0.000 0.258 51 K C -0.714 175.778 176.600 -0.179 0.000 0.973 51 K CA -0.688 55.570 56.287 -0.049 0.000 0.898 51 K CB 1.169 33.669 32.500 0.001 0.000 1.057 51 K HN 0.134 nan 8.250 nan 0.000 0.447 52 Y N 0.578 120.882 120.300 0.006 0.000 2.361 52 Y HA 0.143 4.749 4.550 0.093 0.000 0.332 52 Y C 0.379 176.284 175.900 0.007 0.000 1.101 52 Y CA -0.525 57.579 58.100 0.007 0.000 1.137 52 Y CB 1.180 39.644 38.460 0.007 0.000 1.207 52 Y HN 0.434 nan 8.280 nan 0.000 0.463 53 D N 3.465 123.946 120.400 0.133 0.000 2.255 53 D HA 0.444 5.141 4.640 0.095 0.000 0.249 53 D C -0.705 175.649 176.300 0.090 0.000 1.078 53 D CA -0.066 53.985 54.000 0.084 0.000 0.896 53 D CB 1.595 42.425 40.800 0.050 0.000 1.194 53 D HN 0.393 nan 8.370 nan 0.000 0.429 54 L N 2.228 123.488 121.223 0.062 0.000 2.381 54 L HA 0.568 4.965 4.340 0.095 0.000 0.268 54 L C -0.487 176.403 176.870 0.034 0.000 0.997 54 L CA -0.748 54.120 54.840 0.047 0.000 0.818 54 L CB 2.605 44.688 42.059 0.040 0.000 1.310 54 L HN 0.170 nan 8.230 nan 0.000 0.416 55 I N 1.940 122.526 120.570 0.026 0.000 2.752 55 I HA 0.814 5.041 4.170 0.095 0.000 0.295 55 I C -1.418 174.702 176.117 0.007 0.000 1.219 55 I CA -0.137 61.173 61.300 0.017 0.000 1.030 55 I CB 2.224 40.235 38.000 0.018 0.000 1.259 55 I HN 0.796 nan 8.210 nan 0.000 0.423 56 A N 4.111 126.934 122.820 0.005 0.000 2.606 56 A HA 0.788 5.166 4.320 0.095 0.000 0.293 56 A C -1.151 176.435 177.584 0.003 0.000 1.082 56 A CA -0.435 51.602 52.037 0.001 0.000 0.685 56 A CB 1.800 20.807 19.000 0.011 0.000 1.284 56 A HN 0.550 nan 8.150 nan 0.000 0.408 57 T N 1.272 115.825 114.554 -0.001 0.000 2.770 57 T HA 0.586 4.993 4.350 0.095 0.000 0.283 57 T C -0.843 173.877 174.700 0.032 0.000 0.988 57 T CA -0.251 61.855 62.100 0.010 0.000 0.957 57 T CB 0.933 69.797 68.868 -0.007 0.000 0.930 57 T HN 0.679 nan 8.240 nan 0.000 0.443 58 V N 3.514 123.462 119.914 0.056 0.000 2.577 58 V HA 0.309 4.486 4.120 0.095 0.000 0.303 58 V C -0.315 175.850 176.094 0.118 0.000 1.042 58 V CA -1.059 61.298 62.300 0.095 0.000 0.872 58 V CB 1.736 33.626 31.823 0.112 0.000 0.998 58 V HN 0.962 nan 8.190 nan 0.000 0.423 59 D N 4.465 124.944 120.400 0.132 0.000 2.692 59 D HA -0.280 4.417 4.640 0.095 0.000 0.233 59 D C 1.141 177.501 176.300 0.100 0.000 1.172 59 D CA 1.311 55.391 54.000 0.132 0.000 0.636 59 D CB -0.704 40.221 40.800 0.209 0.000 1.028 59 D HN 1.525 nan 8.370 nan 0.000 0.419 60 A N -2.250 120.611 122.820 0.069 0.000 3.384 60 A HA -0.242 4.135 4.320 0.095 0.000 0.260 60 A C 0.261 177.874 177.584 0.049 0.000 1.168 60 A CA 1.196 53.264 52.037 0.052 0.000 1.253 60 A CB -1.449 17.582 19.000 0.051 0.000 1.122 60 A HN 0.540 nan 8.150 nan 0.000 0.934 61 L N 0.119 121.376 121.223 0.056 0.000 2.365 61 L HA 0.719 5.116 4.340 0.095 0.000 0.273 61 L C 0.039 176.931 176.870 0.036 0.000 1.000 61 L CA -0.254 54.614 54.840 0.047 0.000 0.819 61 L CB 1.648 43.740 42.059 0.055 0.000 1.284 61 L HN 0.333 nan 8.230 nan 0.000 0.418 62 E N 4.362 124.578 120.200 0.027 0.000 2.259 62 E HA 0.455 4.862 4.350 0.095 0.000 0.281 62 E C -1.479 175.134 176.600 0.022 0.000 1.037 62 E CA -0.318 56.094 56.400 0.020 0.000 0.854 62 E CB 0.650 30.360 29.700 0.017 0.000 1.051 62 E HN 0.595 nan 8.360 nan 0.000 0.409 63 L N 3.219 124.454 121.223 0.020 0.000 2.342 63 L HA 0.568 4.965 4.340 0.095 0.000 0.271 63 L C -0.263 176.617 176.870 0.018 0.000 1.008 63 L CA -0.866 53.985 54.840 0.019 0.000 0.818 63 L CB 1.934 44.005 42.059 0.020 0.000 1.296 63 L HN 0.584 nan 8.230 nan 0.000 0.427 64 S N 0.135 115.846 115.700 0.018 0.000 2.588 64 S HA 0.990 5.517 4.470 0.095 0.000 0.275 64 S C -0.591 174.021 174.600 0.020 0.000 1.130 64 S CA -0.289 57.923 58.200 0.020 0.000 0.855 64 S CB 2.491 65.704 63.200 0.020 0.000 1.116 64 S HN 0.998 nan 8.310 nan 0.000 0.472 65 G N 0.213 109.027 108.800 0.024 0.000 2.554 65 G HA2 0.749 4.766 3.960 0.095 0.000 0.306 65 G HA3 0.749 4.766 3.960 0.095 0.000 0.306 65 G C -0.958 173.963 174.900 0.034 0.000 1.320 65 G CA -0.048 45.067 45.100 0.025 0.000 0.800 65 G HN 1.568 nan 8.290 nan 0.000 0.481 66 T N -2.761 111.815 114.554 0.036 0.000 2.896 66 T HA 0.801 5.209 4.350 0.095 0.000 0.297 66 T C -0.686 174.049 174.700 0.059 0.000 1.108 66 T CA -0.421 61.711 62.100 0.052 0.000 1.004 66 T CB 1.832 70.724 68.868 0.041 0.000 1.159 66 T HN 1.474 nan 8.240 nan 0.000 0.499 67 S N -0.635 115.120 115.700 0.092 0.000 2.564 67 S HA 0.451 4.978 4.470 0.095 0.000 0.274 67 S C -0.428 174.254 174.600 0.137 0.000 1.124 67 S CA -0.637 57.616 58.200 0.089 0.000 0.869 67 S CB 1.764 65.003 63.200 0.065 0.000 1.105 67 S HN 0.715 nan 8.310 nan 0.000 0.472 68 D N 1.727 122.187 120.400 0.100 0.000 2.347 68 D HA 0.167 4.864 4.640 0.095 0.000 0.213 68 D C 0.079 176.455 176.300 0.126 0.000 0.985 68 D CA 0.893 54.965 54.000 0.120 0.000 0.879 68 D CB 0.278 41.119 40.800 0.068 0.000 0.919 68 D HN 0.405 nan 8.370 nan 0.000 0.526 69 K N 0.472 120.899 120.400 0.044 0.000 2.185 69 K HA 0.293 4.670 4.320 0.095 0.000 0.240 69 K C 0.901 177.290 176.600 -0.352 0.000 0.983 69 K CA -0.554 55.682 56.287 -0.085 0.000 0.873 69 K CB 1.284 33.742 32.500 -0.069 0.000 1.118 69 K HN -0.093 nan 8.250 nan 0.000 0.441 70 N N 0.651 119.027 118.700 -0.541 0.000 2.203 70 N HA -0.073 4.724 4.740 0.095 0.000 0.207 70 N C 0.070 175.320 175.510 -0.433 0.000 1.130 70 N CA -0.004 52.478 53.050 -0.946 0.000 0.861 70 N CB 0.194 38.129 38.487 -0.920 0.000 1.005 70 N HN 0.523 nan 8.380 nan 0.000 0.507 71 N N 0.315 118.869 118.700 -0.245 0.000 2.254 71 N HA 0.115 4.912 4.740 0.095 0.000 0.190 71 N C 1.141 176.599 175.510 -0.085 0.000 1.107 71 N CA 0.890 53.860 53.050 -0.133 0.000 0.869 71 N CB 0.437 38.869 38.487 -0.091 0.000 0.983 71 N HN 0.309 nan 8.380 nan 0.000 0.487 72 G N -0.096 108.654 108.800 -0.084 0.000 2.229 72 G HA2 -0.222 3.795 3.960 0.095 0.000 0.189 72 G HA3 -0.222 3.795 3.960 0.095 0.000 0.189 72 G C -0.056 174.831 174.900 -0.023 0.000 1.000 72 G CA 0.125 45.202 45.100 -0.040 0.000 0.663 72 G HN 0.717 nan 8.290 nan 0.000 0.493 73 S N 0.108 115.790 115.700 -0.030 0.000 2.603 73 S HA 0.853 5.380 4.470 0.095 0.000 0.268 73 S C 0.677 175.276 174.600 -0.002 0.000 1.317 73 S CA 0.782 58.975 58.200 -0.011 0.000 1.012 73 S CB 2.197 65.389 63.200 -0.013 0.000 0.926 73 S HN 2.326 nan 8.310 nan 0.000 0.539 74 G N -0.248 108.557 108.800 0.008 0.000 2.325 74 G HA2 0.289 4.306 3.960 0.095 0.000 0.285 74 G HA3 0.289 4.306 3.960 0.095 0.000 0.285 74 G C -1.588 173.321 174.900 0.016 0.000 1.303 74 G CA -0.415 44.694 45.100 0.014 0.000 0.970 74 G HN 1.252 nan 8.290 nan 0.000 0.490 75 V N 0.308 120.232 119.914 0.018 0.000 2.459 75 V HA 0.761 4.939 4.120 0.095 0.000 0.295 75 V C -0.281 175.824 176.094 0.018 0.000 1.029 75 V CA -0.551 61.758 62.300 0.017 0.000 0.874 75 V CB 1.190 33.022 31.823 0.015 0.000 0.985 75 V HN 0.692 nan 8.190 nan 0.000 0.438 76 L N 4.582 125.815 121.223 0.017 0.000 2.362 76 L HA 0.672 5.069 4.340 0.095 0.000 0.271 76 L C -0.092 176.788 176.870 0.016 0.000 1.002 76 L CA -0.139 54.711 54.840 0.017 0.000 0.818 76 L CB 1.970 44.040 42.059 0.018 0.000 1.298 76 L HN 0.607 nan 8.230 nan 0.000 0.420 77 E N 0.555 120.764 120.200 0.016 0.000 2.343 77 E HA 0.833 5.240 4.350 0.095 0.000 0.270 77 E C -0.766 175.844 176.600 0.017 0.000 0.895 77 E CA -0.890 55.521 56.400 0.017 0.000 0.767 77 E CB 2.879 32.588 29.700 0.015 0.000 1.248 77 E HN 0.737 nan 8.360 nan 0.000 0.440 78 G N -0.245 108.566 108.800 0.018 0.000 2.645 78 G HA2 0.588 4.605 3.960 0.095 0.000 0.292 78 G HA3 0.588 4.605 3.960 0.095 0.000 0.292 78 G C -1.357 173.555 174.900 0.019 0.000 1.415 78 G CA -0.527 44.584 45.100 0.019 0.000 0.785 78 G HN 0.427 nan 8.290 nan 0.000 0.483 79 V N -2.090 117.836 119.914 0.020 0.000 2.686 79 V HA 0.712 4.889 4.120 0.095 0.000 0.306 79 V C -0.364 175.744 176.094 0.024 0.000 1.065 79 V CA -1.290 61.021 62.300 0.019 0.000 0.894 79 V CB 1.419 33.251 31.823 0.014 0.000 1.004 79 V HN 0.783 nan 8.190 nan 0.000 0.424 80 K N 2.670 123.086 120.400 0.027 0.000 2.120 80 K HA 0.659 5.036 4.320 0.095 0.000 0.245 80 K C 1.519 178.138 176.600 0.032 0.000 1.024 80 K CA 0.036 56.344 56.287 0.036 0.000 0.906 80 K CB 1.359 33.886 32.500 0.045 0.000 1.051 80 K HN 0.922 nan 8.250 nan 0.000 0.491 81 A N 1.531 124.372 122.820 0.036 0.000 1.940 81 A HA -0.182 4.195 4.320 0.095 0.000 0.219 81 A C 1.262 178.864 177.584 0.030 0.000 1.176 81 A CA 2.152 54.208 52.037 0.031 0.000 0.631 81 A CB -0.568 18.451 19.000 0.033 0.000 0.814 81 A HN 0.862 nan 8.150 nan 0.000 0.446 82 D N -2.041 118.380 120.400 0.036 0.000 2.319 82 D HA 0.380 5.077 4.640 0.095 0.000 0.230 82 D C 0.762 177.079 176.300 0.028 0.000 1.094 82 D CA 0.774 54.795 54.000 0.034 0.000 0.856 82 D CB -0.265 40.562 40.800 0.044 0.000 0.915 82 D HN 1.050 nan 8.370 nan 0.000 0.517 83 A N -1.170 121.665 122.820 0.024 0.000 3.384 83 A HA -0.190 4.187 4.320 0.095 0.000 0.260 83 A C 0.891 178.485 177.584 0.017 0.000 1.168 83 A CA 0.623 52.671 52.037 0.017 0.000 1.253 83 A CB -2.354 16.654 19.000 0.013 0.000 1.122 83 A HN 0.285 nan 8.150 nan 0.000 0.934 84 S N 0.648 116.361 115.700 0.022 0.000 2.562 84 S HA 0.403 4.930 4.470 0.095 0.000 0.281 84 S C 0.318 174.929 174.600 0.019 0.000 1.333 84 S CA 0.109 58.319 58.200 0.017 0.000 1.052 84 S CB 0.643 63.847 63.200 0.008 0.000 0.884 84 S HN 0.465 nan 8.310 nan 0.000 0.506 85 K N 2.107 122.531 120.400 0.040 0.000 2.185 85 K HA 0.541 4.918 4.320 0.095 0.000 0.269 85 K C -1.125 175.520 176.600 0.076 0.000 0.987 85 K CA -0.582 55.744 56.287 0.065 0.000 0.865 85 K CB 1.483 34.030 32.500 0.078 0.000 1.090 85 K HN 0.279 nan 8.250 nan 0.000 0.450 86 V N 3.067 123.004 119.914 0.038 0.000 2.555 86 V HA 0.415 4.592 4.120 0.095 0.000 0.302 86 V C -0.516 175.590 176.094 0.019 0.000 1.038 86 V CA -0.846 61.446 62.300 -0.014 0.000 0.887 86 V CB 1.707 33.516 31.823 -0.024 0.000 0.991 86 V HN 0.685 nan 8.190 nan 0.000 0.434 87 K N 3.882 124.277 120.400 -0.009 0.000 2.565 87 K HA 0.609 4.986 4.320 0.095 0.000 0.249 87 K C -1.997 174.584 176.600 -0.032 0.000 0.958 87 K CA -0.713 55.587 56.287 0.020 0.000 0.806 87 K CB 1.978 34.549 32.500 0.118 0.000 1.194 87 K HN 0.550 nan 8.250 nan 0.000 0.434 88 L N 3.459 124.673 121.223 -0.016 0.000 2.287 88 L HA 0.500 4.897 4.340 0.095 0.000 0.287 88 L C -1.187 175.682 176.870 -0.002 0.000 1.022 88 L CA 0.326 55.153 54.840 -0.021 0.000 0.814 88 L CB 1.796 43.853 42.059 -0.004 0.000 1.217 88 L HN 0.572 nan 8.230 nan 0.000 0.420 89 T N 6.780 121.332 114.554 -0.002 0.000 2.791 89 T HA 0.571 4.978 4.350 0.095 0.000 0.288 89 T C -0.125 174.587 174.700 0.021 0.000 0.999 89 T CA -0.047 62.059 62.100 0.011 0.000 0.952 89 T CB 0.506 69.381 68.868 0.012 0.000 0.938 89 T HN 0.426 nan 8.240 nan 0.000 0.444 90 I N 3.389 123.972 120.570 0.022 0.000 2.321 90 I HA 0.282 4.509 4.170 0.095 0.000 0.291 90 I C 1.006 177.136 176.117 0.023 0.000 0.998 90 I CA -0.658 60.658 61.300 0.027 0.000 1.227 90 I CB 1.407 39.419 38.000 0.021 0.000 1.368 90 I HN 0.641 nan 8.210 nan 0.000 0.466 91 S N 3.063 118.781 115.700 0.029 0.000 2.573 91 S HA 0.044 4.571 4.470 0.095 0.000 0.277 91 S C 0.749 175.358 174.600 0.016 0.000 1.346 91 S CA -0.480 57.734 58.200 0.025 0.000 1.034 91 S CB 0.918 64.138 63.200 0.033 0.000 0.879 91 S HN 0.586 nan 8.310 nan 0.000 0.528 92 D N 1.254 121.661 120.400 0.012 0.000 2.158 92 D HA -0.114 4.583 4.640 0.095 0.000 0.197 92 D C 1.216 177.517 176.300 0.001 0.000 0.995 92 D CA 1.851 55.853 54.000 0.004 0.000 0.846 92 D CB -0.298 40.504 40.800 0.004 0.000 0.941 92 D HN 0.898 nan 8.370 nan 0.000 0.456 93 D N -0.312 120.093 120.400 0.008 0.000 2.340 93 D HA -0.020 4.677 4.640 0.095 0.000 0.217 93 D C 1.099 177.405 176.300 0.011 0.000 1.081 93 D CA -0.115 53.890 54.000 0.007 0.000 0.842 93 D CB -0.400 40.407 40.800 0.011 0.000 0.934 93 D HN 0.236 nan 8.370 nan 0.000 0.511 94 L N -1.312 119.919 121.223 0.013 0.000 4.696 94 L HA -0.212 4.185 4.340 0.095 0.000 0.425 94 L C 1.645 178.534 176.870 0.032 0.000 1.115 94 L CA 0.594 55.445 54.840 0.018 0.000 0.996 94 L CB -1.927 40.137 42.059 0.008 0.000 2.077 94 L HN 0.331 nan 8.230 nan 0.000 0.792 95 G N -0.603 108.220 108.800 0.038 0.000 2.650 95 G HA2 0.025 4.043 3.960 0.095 0.000 0.214 95 G HA3 0.025 4.043 3.960 0.095 0.000 0.214 95 G C 0.505 175.450 174.900 0.075 0.000 1.136 95 G CA 0.948 46.079 45.100 0.051 0.000 0.789 95 G HN 0.440 nan 8.290 nan 0.000 0.536 96 Q N 0.009 119.855 119.800 0.077 0.000 2.340 96 Q HA 0.478 4.876 4.340 0.095 0.000 0.276 96 Q C -1.478 174.584 176.000 0.104 0.000 1.048 96 Q CA -0.670 55.197 55.803 0.106 0.000 0.832 96 Q CB 2.046 30.839 28.738 0.090 0.000 1.373 96 Q HN 0.132 nan 8.270 nan 0.000 0.409 97 T N -0.313 114.332 114.554 0.151 0.000 2.863 97 T HA 0.698 5.105 4.350 0.095 0.000 0.285 97 T C -0.616 174.166 174.700 0.137 0.000 1.009 97 T CA -0.585 61.596 62.100 0.135 0.000 0.989 97 T CB 1.825 70.786 68.868 0.156 0.000 1.004 97 T HN 0.397 nan 8.240 nan 0.000 0.455 98 T N 3.283 117.869 114.554 0.053 0.000 2.841 98 T HA 0.579 4.986 4.350 0.095 0.000 0.285 98 T C -1.183 173.448 174.700 -0.115 0.000 0.991 98 T CA -0.612 61.479 62.100 -0.016 0.000 0.966 98 T CB 1.228 70.088 68.868 -0.013 0.000 0.962 98 T HN 0.642 nan 8.240 nan 0.000 0.438 99 L N 3.653 124.700 121.223 -0.293 0.000 2.319 99 L HA 0.550 4.947 4.340 0.095 0.000 0.281 99 L C -0.553 176.062 176.870 -0.426 0.000 1.005 99 L CA -0.226 54.368 54.840 -0.409 0.000 0.828 99 L CB 1.111 42.742 42.059 -0.713 0.000 1.227 99 L HN 0.591 nan 8.230 nan 0.000 0.415 100 E N 3.650 123.622 120.200 -0.380 0.000 2.183 100 E HA 0.613 5.020 4.350 0.095 0.000 0.271 100 E C -1.328 174.856 176.600 -0.694 0.000 0.919 100 E CA -0.812 55.232 56.400 -0.594 0.000 0.781 100 E CB 2.568 31.854 29.700 -0.690 0.000 1.140 100 E HN 0.337 nan 8.360 nan 0.000 0.402 101 V N 4.254 123.625 119.914 -0.905 0.000 2.444 101 V HA 0.416 4.593 4.120 0.095 0.000 0.294 101 V C -0.877 174.763 176.094 -0.756 0.000 1.022 101 V CA -0.678 61.154 62.300 -0.780 0.000 0.850 101 V CB 0.312 31.514 31.823 -1.034 0.000 0.992 101 V HN 0.538 nan 8.190 nan 0.000 0.426 102 F N 2.532 122.314 119.950 -0.280 0.000 2.541 102 F HA 0.605 5.095 4.527 -0.061 0.000 0.331 102 F C 0.834 176.535 175.800 -0.166 0.000 1.057 102 F CA -1.082 56.779 58.000 -0.231 0.000 0.975 102 F CB 1.041 39.930 39.000 -0.185 0.000 1.246 102 F HN 0.226 nan 8.300 nan 0.000 0.484 103 K N 0.147 120.593 120.400 0.076 0.000 2.159 103 K HA 0.050 4.427 4.320 0.095 0.000 0.242 103 K C 1.262 177.877 176.600 0.025 0.000 1.043 103 K CA 0.589 56.894 56.287 0.030 0.000 0.856 103 K CB 0.391 32.898 32.500 0.011 0.000 1.072 103 K HN 0.771 nan 8.250 nan 0.000 0.514 104 S N -0.024 115.679 115.700 0.005 0.000 2.474 104 S HA -0.144 4.383 4.470 0.095 0.000 0.235 104 S C 1.098 175.677 174.600 -0.035 0.000 0.997 104 S CA 1.338 59.533 58.200 -0.009 0.000 0.949 104 S CB -0.297 62.900 63.200 -0.005 0.000 0.766 104 S HN 0.625 nan 8.310 nan 0.000 0.517 105 D N 1.282 121.657 120.400 -0.043 0.000 2.312 105 D HA 0.121 4.818 4.640 0.095 0.000 0.211 105 D C 1.556 177.771 176.300 -0.141 0.000 0.964 105 D CA 0.853 54.809 54.000 -0.074 0.000 0.877 105 D CB -1.119 39.645 40.800 -0.060 0.000 0.924 105 D HN 0.609 nan 8.370 nan 0.000 0.515 106 G N -1.042 107.650 108.800 -0.180 0.000 2.143 106 G HA2 -0.297 3.721 3.960 0.095 0.000 0.249 106 G HA3 -0.297 3.721 3.960 0.095 0.000 0.249 106 G C 0.988 175.425 174.900 -0.773 0.000 0.981 106 G CA 0.609 45.454 45.100 -0.426 0.000 0.665 106 G HN 0.457 nan 8.290 nan 0.000 0.528 107 S N -1.468 113.993 115.700 -0.397 0.000 2.784 107 S HA 0.189 4.716 4.470 0.095 0.000 0.266 107 S C 0.726 175.324 174.600 -0.004 0.000 1.079 107 S CA 0.708 58.740 58.200 -0.279 0.000 0.989 107 S CB 0.664 63.754 63.200 -0.184 0.000 0.926 107 S HN 0.505 nan 8.310 nan 0.000 0.497 108 T N 3.866 118.432 114.554 0.020 0.000 2.727 108 T HA 0.422 4.829 4.350 0.095 0.000 0.295 108 T C -0.048 174.641 174.700 -0.018 0.000 0.915 108 T CA -0.016 62.081 62.100 -0.004 0.000 1.066 108 T CB 0.228 69.085 68.868 -0.019 0.000 0.891 108 T HN 0.173 nan 8.240 nan 0.000 0.516 109 L N 3.751 124.825 121.223 -0.248 0.000 2.456 109 L HA 0.126 4.523 4.340 0.095 0.000 0.272 109 L C 1.375 177.933 176.870 -0.520 0.000 1.189 109 L CA -0.262 54.206 54.840 -0.618 0.000 0.846 109 L CB 0.703 41.965 42.059 -1.329 0.000 1.111 109 L HN 0.510 nan 8.230 nan 0.000 0.475 110 V N 2.705 122.343 119.914 -0.460 0.000 2.521 110 V HA 0.031 4.208 4.120 0.095 0.000 0.239 110 V C -0.194 175.714 176.094 -0.309 0.000 1.053 110 V CA 0.575 62.682 62.300 -0.322 0.000 1.073 110 V CB -0.078 31.596 31.823 -0.249 0.000 0.746 110 V HN 0.791 nan 8.190 nan 0.000 0.476 111 Y N -0.975 119.123 120.300 -0.337 0.000 2.670 111 Y HA 0.794 5.410 4.550 0.111 0.000 0.334 111 Y C -0.856 174.918 175.900 -0.210 0.000 1.185 111 Y CA -2.021 55.943 58.100 -0.226 0.000 1.053 111 Y CB 1.574 39.856 38.460 -0.297 0.000 1.298 111 Y HN -0.020 nan 8.280 nan 0.000 0.459 112 K N 1.822 122.260 120.400 0.063 0.000 2.550 112 K HA 0.505 4.882 4.320 0.095 0.000 0.252 112 K C -2.340 174.286 176.600 0.043 0.000 0.943 112 K CA -0.719 55.539 56.287 -0.050 0.000 0.806 112 K CB 2.152 34.631 32.500 -0.035 0.000 1.289 112 K HN 0.872 nan 8.250 nan 0.000 0.435 113 Y N -0.369 119.943 120.300 0.021 0.000 2.553 113 Y HA 0.761 5.387 4.550 0.126 0.000 0.347 113 Y C -1.586 174.341 175.900 0.045 0.000 1.019 113 Y CA -1.157 56.946 58.100 0.006 0.000 1.032 113 Y CB 1.684 40.237 38.460 0.156 0.000 1.284 113 Y HN 0.052 nan 8.280 nan 0.000 0.466 114 V N 3.055 123.071 119.914 0.170 0.000 2.623 114 V HA 0.389 4.567 4.120 0.095 0.000 0.304 114 V C -1.387 174.845 176.094 0.231 0.000 1.054 114 V CA -0.964 61.436 62.300 0.166 0.000 0.882 114 V CB 1.337 33.202 31.823 0.071 0.000 1.002 114 V HN 0.842 nan 8.190 nan 0.000 0.424 115 Y N 1.471 121.969 120.300 0.330 0.000 2.409 115 Y HA 0.673 5.276 4.550 0.089 0.000 0.339 115 Y C 0.719 176.737 175.900 0.196 0.000 1.033 115 Y CA -0.203 58.092 58.100 0.325 0.000 1.094 115 Y CB 2.493 41.134 38.460 0.301 0.000 1.210 115 Y HN 0.637 nan 8.280 nan 0.000 0.456 116 S N 1.486 117.402 115.700 0.361 0.000 2.621 116 S HA 0.214 4.741 4.470 0.095 0.000 0.302 116 S C 0.697 175.418 174.600 0.201 0.000 1.093 116 S CA -1.159 57.178 58.200 0.229 0.000 1.017 116 S CB 1.542 64.845 63.200 0.170 0.000 1.077 116 S HN 0.748 nan 8.310 nan 0.000 0.517 117 K N 0.714 121.193 120.400 0.132 0.000 2.360 117 K HA -0.138 4.240 4.320 0.095 0.000 0.201 117 K C 0.488 177.146 176.600 0.097 0.000 1.046 117 K CA 1.758 58.102 56.287 0.095 0.000 0.945 117 K CB -0.410 32.129 32.500 0.064 0.000 0.750 117 K HN 0.584 nan 8.250 nan 0.000 0.464 118 D N 0.973 121.440 120.400 0.112 0.000 2.349 118 D HA -0.032 4.665 4.640 0.095 0.000 0.224 118 D C 0.064 176.453 176.300 0.148 0.000 1.029 118 D CA 0.125 54.188 54.000 0.105 0.000 0.879 118 D CB 0.188 41.038 40.800 0.084 0.000 0.906 118 D HN 0.369 nan 8.370 nan 0.000 0.528 119 K N -1.134 119.387 120.400 0.201 0.000 3.548 119 K HA -0.156 4.221 4.320 0.095 0.000 0.296 119 K C 0.013 176.852 176.600 0.398 0.000 1.324 119 K CA 0.847 57.307 56.287 0.288 0.000 0.976 119 K CB -2.202 30.452 32.500 0.257 0.000 1.294 119 K HN 0.412 nan 8.250 nan 0.000 0.464 120 S N 0.474 116.359 115.700 0.308 0.000 2.568 120 S HA 0.325 4.852 4.470 0.095 0.000 0.282 120 S C -0.394 174.421 174.600 0.360 0.000 1.338 120 S CA -0.123 58.263 58.200 0.309 0.000 1.045 120 S CB 0.785 64.081 63.200 0.160 0.000 0.873 120 S HN 0.320 nan 8.310 nan 0.000 0.516 121 Y N 0.067 120.453 120.300 0.143 0.000 2.521 121 Y HA 0.487 5.094 4.550 0.095 0.000 0.332 121 Y C -1.235 174.691 175.900 0.045 0.000 1.121 121 Y CA -0.450 57.644 58.100 -0.011 0.000 1.037 121 Y CB 1.469 39.800 38.460 -0.215 0.000 1.330 121 Y HN 0.852 nan 8.280 nan 0.000 0.452 122 T N 5.799 120.085 114.554 -0.447 0.000 2.886 122 T HA 0.380 4.787 4.350 0.095 0.000 0.292 122 T C -2.220 172.212 174.700 -0.446 0.000 1.012 122 T CA -0.542 61.353 62.100 -0.341 0.000 0.982 122 T CB 1.167 69.966 68.868 -0.115 0.000 1.018 122 T HN 0.532 nan 8.240 nan 0.000 0.451 123 Y N 1.735 121.835 120.300 -0.334 0.000 2.391 123 Y HA 0.597 5.210 4.550 0.104 0.000 0.341 123 Y C -0.610 175.319 175.900 0.049 0.000 0.965 123 Y CA -0.685 57.349 58.100 -0.110 0.000 1.067 123 Y CB 1.299 39.718 38.460 -0.068 0.000 1.199 123 Y HN 0.610 nan 8.280 nan 0.000 0.450 124 E N 4.926 124.971 120.200 -0.259 0.000 2.248 124 E HA 0.247 4.655 4.350 0.095 0.000 0.267 124 E C -2.012 174.439 176.600 -0.247 0.000 0.877 124 E CA -0.937 55.336 56.400 -0.212 0.000 0.759 124 E CB 2.607 32.149 29.700 -0.263 0.000 1.182 124 E HN 0.617 nan 8.360 nan 0.000 0.418 125 Y N 1.790 121.990 120.300 -0.168 0.000 2.487 125 Y HA 0.530 5.143 4.550 0.105 0.000 0.337 125 Y C -1.208 174.564 175.900 -0.214 0.000 1.076 125 Y CA -0.663 57.439 58.100 0.004 0.000 1.115 125 Y CB 0.953 39.523 38.460 0.183 0.000 1.235 125 Y HN 0.426 nan 8.280 nan 0.000 0.468 126 F N 2.751 122.679 119.950 -0.037 0.000 2.577 126 F HA 0.355 4.947 4.527 0.108 0.000 0.318 126 F C -0.040 175.833 175.800 0.121 0.000 1.065 126 F CA -1.169 56.849 58.000 0.030 0.000 0.929 126 F CB 1.113 40.064 39.000 -0.081 0.000 1.237 126 F HN 0.576 nan 8.300 nan 0.000 0.468 127 N N 0.192 119.063 118.700 0.284 0.000 2.322 127 N HA 0.076 4.874 4.740 0.095 0.000 0.270 127 N C 0.516 176.127 175.510 0.168 0.000 1.286 127 N CA -0.241 52.938 53.050 0.214 0.000 0.948 127 N CB 0.297 38.876 38.487 0.154 0.000 1.164 127 N HN 0.495 nan 8.380 nan 0.000 0.551 128 E N -0.557 119.719 120.200 0.127 0.000 2.338 128 E HA -0.069 4.339 4.350 0.095 0.000 0.197 128 E C 0.634 177.277 176.600 0.070 0.000 1.007 128 E CA 0.783 57.238 56.400 0.092 0.000 0.849 128 E CB -0.097 29.649 29.700 0.077 0.000 0.774 128 E HN 0.586 nan 8.360 nan 0.000 0.506 129 K N -0.685 119.762 120.400 0.078 0.000 2.444 129 K HA 0.071 4.448 4.320 0.095 0.000 0.193 129 K C 0.900 177.540 176.600 0.066 0.000 1.024 129 K CA 0.506 56.830 56.287 0.062 0.000 1.077 129 K CB 0.513 33.049 32.500 0.060 0.000 0.833 129 K HN 0.146 nan 8.250 nan 0.000 0.517 130 G N 2.211 111.067 108.800 0.094 0.000 2.137 130 G HA2 -0.260 3.757 3.960 0.095 0.000 0.237 130 G HA3 -0.260 3.757 3.960 0.095 0.000 0.237 130 G C -0.557 174.479 174.900 0.227 0.000 1.002 130 G CA -0.051 45.098 45.100 0.081 0.000 0.702 130 G HN 0.372 nan 8.290 nan 0.000 0.515 131 E N -0.347 120.010 120.200 0.262 0.000 2.204 131 E HA 0.499 4.906 4.350 0.095 0.000 0.276 131 E C 0.574 177.315 176.600 0.236 0.000 0.974 131 E CA -0.982 55.568 56.400 0.250 0.000 0.815 131 E CB 2.173 31.948 29.700 0.126 0.000 1.119 131 E HN 0.121 nan 8.360 nan 0.000 0.393 132 V N 2.707 122.658 119.914 0.063 0.000 2.599 132 V HA -0.074 4.103 4.120 0.095 0.000 0.300 132 V C 1.166 177.189 176.094 -0.119 0.000 1.034 132 V CA 0.843 62.940 62.300 -0.339 0.000 1.115 132 V CB 0.877 32.465 31.823 -0.392 0.000 0.934 132 V HN 0.893 nan 8.190 nan 0.000 0.485 133 S N 3.017 118.675 115.700 -0.071 0.000 2.559 133 S HA 0.240 4.768 4.470 0.095 0.000 0.226 133 S C -0.189 174.505 174.600 0.158 0.000 1.030 133 S CA -0.197 58.044 58.200 0.069 0.000 0.956 133 S CB 0.154 63.434 63.200 0.134 0.000 0.900 133 S HN 0.782 nan 8.310 nan 0.000 0.510 134 Y N 1.098 121.391 120.300 -0.012 0.000 2.521 134 Y HA 0.647 5.252 4.550 0.092 0.000 0.332 134 Y C -1.534 174.404 175.900 0.063 0.000 1.121 134 Y CA -0.884 57.254 58.100 0.063 0.000 1.037 134 Y CB 1.351 39.874 38.460 0.106 0.000 1.330 134 Y HN 0.109 nan 8.280 nan 0.000 0.452 135 K N 5.306 125.419 120.400 -0.479 0.000 2.513 135 K HA 0.389 4.766 4.320 0.095 0.000 0.251 135 K C -2.520 173.856 176.600 -0.374 0.000 0.939 135 K CA -0.802 55.309 56.287 -0.294 0.000 0.793 135 K CB 1.714 34.183 32.500 -0.052 0.000 1.241 135 K HN 0.710 nan 8.250 nan 0.000 0.431 136 Y N 5.464 125.576 120.300 -0.313 0.000 2.350 136 Y HA 0.554 5.159 4.550 0.092 0.000 0.338 136 Y C -1.378 174.472 175.900 -0.083 0.000 0.961 136 Y CA -0.780 57.206 58.100 -0.190 0.000 1.100 136 Y CB 0.980 39.421 38.460 -0.032 0.000 1.179 136 Y HN 0.451 nan 8.280 nan 0.000 0.454 137 I N 7.609 127.917 120.570 -0.437 0.000 2.418 137 I HA 0.218 4.445 4.170 0.095 0.000 0.287 137 I C -1.538 174.324 176.117 -0.424 0.000 1.008 137 I CA -0.962 60.145 61.300 -0.320 0.000 1.104 137 I CB 1.541 39.442 38.000 -0.164 0.000 1.264 137 I HN 0.629 nan 8.210 nan 0.000 0.438 138 Y N 7.042 127.132 120.300 -0.349 0.000 2.369 138 Y HA 0.498 5.104 4.550 0.094 0.000 0.337 138 Y C 0.078 175.939 175.900 -0.063 0.000 0.961 138 Y CA -0.606 57.373 58.100 -0.200 0.000 1.186 138 Y CB 0.665 39.141 38.460 0.027 0.000 1.139 138 Y HN 0.493 nan 8.280 nan 0.000 0.494 139 R N 3.507 123.785 120.500 -0.369 0.000 2.560 139 R HA 0.435 4.832 4.340 0.095 0.000 0.270 139 R C 1.105 177.198 176.300 -0.345 0.000 1.074 139 R CA 0.258 56.201 56.100 -0.262 0.000 1.140 139 R CB 0.781 30.950 30.300 -0.218 0.000 1.073 139 R HN 0.902 nan 8.270 nan 0.000 0.527 140 A N 1.607 124.350 122.820 -0.128 0.000 2.024 140 A HA -0.213 4.164 4.320 0.095 0.000 0.220 140 A C 1.336 178.849 177.584 -0.118 0.000 1.164 140 A CA 2.032 54.034 52.037 -0.059 0.000 0.643 140 A CB -0.521 18.482 19.000 0.006 0.000 0.806 140 A HN 0.868 nan 8.150 nan 0.000 0.451 141 D N -2.508 117.793 120.400 -0.165 0.000 2.349 141 D HA 0.277 4.974 4.640 0.095 0.000 0.224 141 D C 1.191 177.367 176.300 -0.207 0.000 1.029 141 D CA 1.019 54.934 54.000 -0.141 0.000 0.879 141 D CB -0.493 40.247 40.800 -0.100 0.000 0.906 141 D HN 0.776 nan 8.370 nan 0.000 0.528 142 G N -0.038 108.505 108.800 -0.428 0.000 2.217 142 G HA2 -0.282 3.735 3.960 0.095 0.000 0.246 142 G HA3 -0.282 3.735 3.960 0.095 0.000 0.246 142 G C 0.576 175.242 174.900 -0.389 0.000 0.990 142 G CA 0.504 45.312 45.100 -0.486 0.000 0.627 142 G HN 0.795 nan 8.290 nan 0.000 0.522 143 T N -0.989 113.373 114.554 -0.319 0.000 2.828 143 T HA 0.709 5.116 4.350 0.095 0.000 0.290 143 T C 0.256 174.789 174.700 -0.279 0.000 1.019 143 T CA -0.025 61.931 62.100 -0.240 0.000 1.031 143 T CB 1.687 70.442 68.868 -0.189 0.000 1.001 143 T HN 0.635 nan 8.240 nan 0.000 0.531 144 R N 0.365 120.732 120.500 -0.221 0.000 2.771 144 R HA 0.641 5.039 4.340 0.095 0.000 0.274 144 R C -1.209 174.936 176.300 -0.258 0.000 0.987 144 R CA -0.960 54.985 56.100 -0.259 0.000 0.908 144 R CB 1.903 32.061 30.300 -0.237 0.000 1.213 144 R HN 0.521 nan 8.270 nan 0.000 0.468 145 L N 1.590 122.617 121.223 -0.326 0.000 2.362 145 L HA 0.467 4.864 4.340 0.095 0.000 0.275 145 L C -0.592 175.973 176.870 -0.508 0.000 0.998 145 L CA -0.490 54.101 54.840 -0.415 0.000 0.820 145 L CB 2.099 43.910 42.059 -0.414 0.000 1.270 145 L HN 0.541 nan 8.230 nan 0.000 0.415 146 E N 3.066 122.946 120.200 -0.533 0.000 2.218 146 E HA 0.389 4.796 4.350 0.095 0.000 0.263 146 E C -1.805 174.523 176.600 -0.453 0.000 0.879 146 E CA -0.674 55.497 56.400 -0.383 0.000 0.762 146 E CB 2.127 31.767 29.700 -0.101 0.000 1.166 146 E HN 0.294 nan 8.360 nan 0.000 0.415 147 Y N 1.254 121.455 120.300 -0.166 0.000 2.328 147 Y HA 0.334 4.941 4.550 0.094 0.000 0.337 147 Y C 0.418 176.272 175.900 -0.076 0.000 0.966 147 Y CA -0.752 57.281 58.100 -0.112 0.000 1.136 147 Y CB 1.853 40.240 38.460 -0.122 0.000 1.170 147 Y HN 0.361 nan 8.280 nan 0.000 0.470 148 T N -1.512 113.144 114.554 0.170 0.000 2.907 148 T HA 0.598 5.005 4.350 0.095 0.000 0.292 148 T C 0.582 175.373 174.700 0.151 0.000 1.043 148 T CA -0.634 61.596 62.100 0.216 0.000 1.003 148 T CB 1.682 70.677 68.868 0.211 0.000 1.084 148 T HN 1.174 nan 8.240 nan 0.000 0.483 149 G N 1.901 110.788 108.800 0.145 0.000 2.338 149 G HA2 -0.199 3.818 3.960 0.095 0.000 0.296 149 G HA3 -0.199 3.818 3.960 0.095 0.000 0.296 149 G C 0.028 174.973 174.900 0.075 0.000 1.040 149 G CA 0.028 45.184 45.100 0.094 0.000 1.004 149 G HN 0.999 nan 8.290 nan 0.000 0.509 150 I N -0.125 120.491 120.570 0.076 0.000 2.556 150 I HA 0.198 4.425 4.170 0.095 0.000 0.284 150 I C 1.039 177.174 176.117 0.030 0.000 1.114 150 I CA 0.215 61.536 61.300 0.035 0.000 1.418 150 I CB 0.629 38.631 38.000 0.004 0.000 1.394 150 I HN 0.138 nan 8.210 nan 0.000 0.552 151 K N 3.226 123.636 120.400 0.017 0.000 2.210 151 K HA 0.268 4.645 4.320 0.095 0.000 0.236 151 K C 1.151 177.760 176.600 0.015 0.000 1.016 151 K CA -0.462 55.837 56.287 0.020 0.000 0.913 151 K CB 1.128 33.638 32.500 0.017 0.000 1.141 151 K HN 0.658 nan 8.250 nan 0.000 0.462 152 S N 0.005 115.717 115.700 0.021 0.000 2.419 152 S HA -0.156 4.371 4.470 0.095 0.000 0.233 152 S C 1.138 175.744 174.600 0.010 0.000 1.016 152 S CA 1.659 59.871 58.200 0.021 0.000 0.974 152 S CB -0.449 62.766 63.200 0.025 0.000 0.786 152 S HN 0.750 nan 8.310 nan 0.000 0.492 153 D N 0.362 120.765 120.400 0.004 0.000 2.336 153 D HA 0.271 4.969 4.640 0.095 0.000 0.229 153 D C 1.394 177.685 176.300 -0.015 0.000 1.061 153 D CA 0.522 54.520 54.000 -0.003 0.000 0.875 153 D CB -0.699 40.100 40.800 -0.002 0.000 0.904 153 D HN 0.569 nan 8.370 nan 0.000 0.525 154 G N 0.000 108.788 108.800 -0.021 0.000 2.179 154 G HA2 -0.295 3.722 3.960 0.095 0.000 0.260 154 G HA3 -0.295 3.722 3.960 0.095 0.000 0.260 154 G C 0.413 175.279 174.900 -0.056 0.000 0.977 154 G CA 0.521 45.594 45.100 -0.045 0.000 0.641 154 G HN 0.879 nan 8.290 nan 0.000 0.533 155 S N -0.381 115.299 115.700 -0.032 0.000 2.632 155 S HA 0.894 5.422 4.470 0.095 0.000 0.271 155 S C 0.442 175.035 174.600 -0.011 0.000 1.260 155 S CA 0.663 58.849 58.200 -0.025 0.000 1.010 155 S CB 2.483 65.677 63.200 -0.010 0.000 0.965 155 S HN 2.049 nan 8.310 nan 0.000 0.534 156 G N 0.501 109.304 108.800 0.006 0.000 2.430 156 G HA2 0.415 4.433 3.960 0.095 0.000 0.300 156 G HA3 0.415 4.433 3.960 0.095 0.000 0.300 156 G C -1.837 173.106 174.900 0.071 0.000 1.330 156 G CA -1.020 44.105 45.100 0.041 0.000 0.813 156 G HN 0.848 nan 8.290 nan 0.000 0.487 157 K N -0.308 120.148 120.400 0.094 0.000 2.143 157 K HA 0.727 5.104 4.320 0.095 0.000 0.272 157 K C -0.230 176.453 176.600 0.138 0.000 1.001 157 K CA -0.202 56.141 56.287 0.093 0.000 0.915 157 K CB 1.367 33.910 32.500 0.072 0.000 1.047 157 K HN 0.884 nan 8.250 nan 0.000 0.458 158 A N 3.766 126.646 122.820 0.101 0.000 2.414 158 A HA 0.561 4.938 4.320 0.095 0.000 0.306 158 A C -1.417 176.140 177.584 -0.044 0.000 1.054 158 A CA -0.842 51.223 52.037 0.047 0.000 0.724 158 A CB 1.200 20.293 19.000 0.156 0.000 1.267 158 A HN 0.729 nan 8.150 nan 0.000 0.418 159 K N 1.099 121.412 120.400 -0.145 0.000 2.468 159 K HA 0.439 4.816 4.320 0.095 0.000 0.252 159 K C -1.258 175.242 176.600 -0.166 0.000 0.932 159 K CA -0.441 55.782 56.287 -0.106 0.000 0.794 159 K CB 2.855 35.316 32.500 -0.065 0.000 1.241 159 K HN 0.787 nan 8.250 nan 0.000 0.428 160 E N 2.693 122.824 120.200 -0.114 0.000 2.145 160 E HA 0.240 4.647 4.350 0.095 0.000 0.270 160 E C -1.204 175.321 176.600 -0.125 0.000 0.906 160 E CA -0.746 55.575 56.400 -0.132 0.000 0.761 160 E CB 1.383 31.026 29.700 -0.095 0.000 1.116 160 E HN 0.210 nan 8.360 nan 0.000 0.408 161 V N 6.785 126.613 119.914 -0.144 0.000 2.348 161 V HA 0.294 4.471 4.120 0.095 0.000 0.270 161 V C 0.205 176.182 176.094 -0.195 0.000 1.037 161 V CA -0.336 61.880 62.300 -0.141 0.000 0.872 161 V CB 0.334 32.105 31.823 -0.087 0.000 1.002 161 V HN 0.637 nan 8.190 nan 0.000 0.464 162 L N 3.147 124.189 121.223 -0.301 0.000 2.299 162 L HA 0.591 4.988 4.340 0.095 0.000 0.268 162 L C 0.439 177.108 176.870 -0.335 0.000 1.012 162 L CA -1.116 53.496 54.840 -0.380 0.000 0.816 162 L CB 1.303 42.985 42.059 -0.629 0.000 1.355 162 L HN 0.447 nan 8.230 nan 0.000 0.457 163 K N 0.395 120.638 120.400 -0.262 0.000 2.336 163 K HA 0.256 4.633 4.320 0.095 0.000 0.290 163 K C 0.658 177.202 176.600 -0.094 0.000 1.067 163 K CA 0.972 57.178 56.287 -0.135 0.000 0.962 163 K CB -0.154 32.304 32.500 -0.070 0.000 1.008 163 K HN 0.792 nan 8.250 nan 0.000 0.467 164 G N 3.281 112.066 108.800 -0.025 0.000 2.254 164 G HA2 -0.275 3.742 3.960 0.095 0.000 0.225 164 G HA3 -0.275 3.742 3.960 0.095 0.000 0.225 164 G C -0.708 174.322 174.900 0.218 0.000 1.003 164 G CA 0.379 45.552 45.100 0.122 0.000 0.622 164 G HN 0.807 nan 8.290 nan 0.000 0.507 165 Y N -2.377 117.918 120.300 -0.008 0.000 2.741 165 Y HA 0.709 5.317 4.550 0.096 0.000 0.339 165 Y C -0.911 174.985 175.900 -0.007 0.000 1.226 165 Y CA -1.487 56.609 58.100 -0.006 0.000 1.072 165 Y CB 0.900 39.355 38.460 -0.007 0.000 1.331 165 Y HN 0.511 nan 8.280 nan 0.000 0.453 166 V N 2.954 122.945 119.914 0.128 0.000 2.540 166 V HA 0.514 4.691 4.120 0.095 0.000 0.302 166 V C -0.446 175.717 176.094 0.115 0.000 1.035 166 V CA -0.826 61.497 62.300 0.038 0.000 0.873 166 V CB 1.640 33.479 31.823 0.027 0.000 0.992 166 V HN 0.719 nan 8.190 nan 0.000 0.428 167 L N 4.188 125.453 121.223 0.070 0.000 2.322 167 L HA 0.656 5.053 4.340 0.095 0.000 0.279 167 L C 0.021 176.911 176.870 0.033 0.000 1.036 167 L CA -0.438 54.452 54.840 0.084 0.000 0.807 167 L CB 1.494 43.610 42.059 0.095 0.000 1.226 167 L HN 0.624 nan 8.230 nan 0.000 0.433 168 E N 1.023 121.245 120.200 0.036 0.000 2.277 168 E HA 0.768 5.175 4.350 0.095 0.000 0.266 168 E C -0.272 176.341 176.600 0.022 0.000 0.901 168 E CA -0.626 55.787 56.400 0.021 0.000 0.782 168 E CB 2.804 32.519 29.700 0.024 0.000 1.228 168 E HN 0.779 nan 8.360 nan 0.000 0.424 169 G N 0.570 109.383 108.800 0.022 0.000 2.474 169 G HA2 0.391 4.408 3.960 0.095 0.000 0.234 169 G HA3 0.391 4.408 3.960 0.095 0.000 0.234 169 G C -1.096 173.827 174.900 0.039 0.000 1.204 169 G CA -0.097 45.018 45.100 0.025 0.000 0.939 169 G HN 0.556 nan 8.290 nan 0.000 0.491 170 T N -2.035 112.546 114.554 0.044 0.000 2.896 170 T HA 0.690 5.097 4.350 0.095 0.000 0.297 170 T C -1.354 173.386 174.700 0.067 0.000 1.108 170 T CA -0.589 61.543 62.100 0.053 0.000 1.004 170 T CB 2.055 70.939 68.868 0.027 0.000 1.159 170 T HN 1.296 nan 8.240 nan 0.000 0.499 171 L N 2.354 123.613 121.223 0.060 0.000 2.329 171 L HA 0.833 5.230 4.340 0.095 0.000 0.279 171 L C 0.183 177.031 176.870 -0.036 0.000 1.014 171 L CA 0.202 55.041 54.840 -0.001 0.000 0.814 171 L CB 1.757 43.770 42.059 -0.076 0.000 1.257 171 L HN 1.234 nan 8.230 nan 0.000 0.424 172 T N 1.072 115.594 114.554 -0.054 0.000 2.742 172 T HA 0.675 5.082 4.350 0.095 0.000 0.282 172 T C 0.957 175.616 174.700 -0.069 0.000 1.025 172 T CA -0.191 61.879 62.100 -0.051 0.000 1.020 172 T CB 0.927 69.775 68.868 -0.033 0.000 1.317 172 T HN 0.678 nan 8.240 nan 0.000 0.538 173 A N -0.296 122.492 122.820 -0.053 0.000 1.978 173 A HA -0.046 4.331 4.320 0.095 0.000 0.220 173 A C 2.136 179.690 177.584 -0.052 0.000 1.170 173 A CA 2.086 54.091 52.037 -0.052 0.000 0.636 173 A CB -1.033 17.946 19.000 -0.036 0.000 0.810 173 A HN 0.945 nan 8.150 nan 0.000 0.448 174 E N -0.567 119.605 120.200 -0.046 0.000 2.127 174 E HA 0.020 4.427 4.350 0.095 0.000 0.191 174 E C 0.358 176.931 176.600 -0.045 0.000 0.964 174 E CA 0.890 57.266 56.400 -0.040 0.000 0.832 174 E CB 0.089 29.769 29.700 -0.033 0.000 0.790 174 E HN 0.715 nan 8.360 nan 0.000 0.465 175 K N -1.221 119.150 120.400 -0.049 0.000 2.672 175 K HA 0.283 4.660 4.320 0.095 0.000 0.295 175 K C -1.403 175.177 176.600 -0.033 0.000 1.042 175 K CA -0.821 55.439 56.287 -0.043 0.000 0.869 175 K CB 1.353 33.829 32.500 -0.040 0.000 1.541 175 K HN -0.226 nan 8.250 nan 0.000 0.396 176 T N 1.422 115.973 114.554 -0.005 0.000 2.795 176 T HA 0.440 4.847 4.350 0.095 0.000 0.282 176 T C -0.957 173.749 174.700 0.011 0.000 0.980 176 T CA -0.320 61.807 62.100 0.044 0.000 1.012 176 T CB 1.266 70.216 68.868 0.136 0.000 0.936 176 T HN 0.482 nan 8.240 nan 0.000 0.457 177 T N 4.189 118.750 114.554 0.011 0.000 2.890 177 T HA 0.478 4.886 4.350 0.095 0.000 0.295 177 T C -0.343 174.355 174.700 -0.003 0.000 0.993 177 T CA -0.593 61.497 62.100 -0.017 0.000 0.979 177 T CB 0.434 69.285 68.868 -0.028 0.000 0.967 177 T HN 0.331 nan 8.240 nan 0.000 0.441 178 L N 3.168 124.386 121.223 -0.010 0.000 2.309 178 L HA 0.798 5.195 4.340 0.095 0.000 0.282 178 L C -0.407 176.465 176.870 0.004 0.000 1.036 178 L CA -1.013 53.831 54.840 0.006 0.000 0.806 178 L CB 1.414 43.484 42.059 0.018 0.000 1.220 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 3.486 123.409 119.914 0.015 0.000 2.656 179 V HA 0.541 4.718 4.120 0.095 0.000 0.307 179 V C -0.404 175.705 176.094 0.024 0.000 1.051 179 V CA -0.652 61.654 62.300 0.011 0.000 0.893 179 V CB 2.490 34.315 31.823 0.004 0.000 0.999 179 V HN 0.430 nan 8.190 nan 0.000 0.426 180 V N 4.437 124.366 119.914 0.025 0.000 2.531 180 V HA 0.540 4.717 4.120 0.095 0.000 0.301 180 V C -0.339 175.766 176.094 0.017 0.000 1.034 180 V CA -0.877 61.438 62.300 0.026 0.000 0.865 180 V CB 1.927 33.772 31.823 0.037 0.000 0.995 180 V HN 0.844 nan 8.190 nan 0.000 0.424 181 K N 2.964 123.371 120.400 0.012 0.000 2.259 181 K HA 0.780 5.157 4.320 0.095 0.000 0.252 181 K C -1.041 175.563 176.600 0.006 0.000 0.936 181 K CA -0.798 55.495 56.287 0.009 0.000 0.810 181 K CB 2.560 35.064 32.500 0.007 0.000 1.143 181 K HN 0.698 nan 8.250 nan 0.000 0.427 182 E N 1.316 121.519 120.200 0.006 0.000 2.294 182 E HA 0.360 4.767 4.350 0.095 0.000 0.272 182 E C 0.080 176.683 176.600 0.004 0.000 0.896 182 E CA 0.238 56.640 56.400 0.004 0.000 0.802 182 E CB 1.099 30.800 29.700 0.003 0.000 1.267 182 E HN 0.686 nan 8.360 nan 0.000 0.406 183 G N 3.284 112.086 108.800 0.003 0.000 2.622 183 G HA2 -0.408 3.609 3.960 0.095 0.000 0.307 183 G HA3 -0.408 3.609 3.960 0.095 0.000 0.307 183 G C 0.946 175.848 174.900 0.004 0.000 1.226 183 G CA 0.950 46.052 45.100 0.003 0.000 0.997 183 G HN 1.136 nan 8.290 nan 0.000 0.551 184 T N -1.225 113.332 114.554 0.004 0.000 3.169 184 T HA 0.476 4.883 4.350 0.095 0.000 0.250 184 T C 0.708 175.411 174.700 0.005 0.000 1.111 184 T CA 0.798 62.900 62.100 0.004 0.000 1.010 184 T CB 0.143 69.013 68.868 0.003 0.000 0.984 184 T HN 0.907 nan 8.240 nan 0.000 0.537 185 V N 2.105 122.023 119.914 0.007 0.000 2.439 185 V HA 0.459 4.636 4.120 0.095 0.000 0.282 185 V C 0.097 176.196 176.094 0.008 0.000 1.039 185 V CA -0.602 61.704 62.300 0.009 0.000 0.913 185 V CB 1.398 33.229 31.823 0.014 0.000 0.983 185 V HN 0.354 nan 8.190 nan 0.000 0.460 186 T N 6.093 120.650 114.554 0.005 0.000 2.786 186 T HA 0.554 4.961 4.350 0.095 0.000 0.283 186 T C -0.685 174.015 174.700 0.001 0.000 0.992 186 T CA -0.283 61.818 62.100 0.002 0.000 0.954 186 T CB 1.320 70.186 68.868 -0.004 0.000 0.934 186 T HN 0.427 nan 8.240 nan 0.000 0.440 187 L N 3.355 124.582 121.223 0.007 0.000 2.296 187 L HA 0.683 5.080 4.340 0.095 0.000 0.286 187 L C -0.476 176.383 176.870 -0.018 0.000 1.023 187 L CA 0.087 54.930 54.840 0.004 0.000 0.812 187 L CB 1.405 43.490 42.059 0.044 0.000 1.223 187 L HN 0.550 nan 8.230 nan 0.000 0.421 188 S N 4.760 120.421 115.700 -0.065 0.000 2.552 188 S HA 0.439 4.966 4.470 0.095 0.000 0.314 188 S C -0.730 173.765 174.600 -0.175 0.000 1.099 188 S CA -0.703 57.442 58.200 -0.092 0.000 1.070 188 S CB 1.125 64.269 63.200 -0.093 0.000 0.998 188 S HN 0.541 nan 8.310 nan 0.000 0.474 189 K N 3.663 123.973 120.400 -0.151 0.000 2.281 189 K HA 0.256 4.633 4.320 0.095 0.000 0.272 189 K C -0.892 175.603 176.600 -0.173 0.000 1.048 189 K CA -0.511 55.639 56.287 -0.228 0.000 0.898 189 K CB 0.276 32.704 32.500 -0.120 0.000 1.128 189 K HN 0.513 nan 8.250 nan 0.000 0.460 190 N N 4.886 123.449 118.700 -0.229 0.000 2.456 190 N HA 0.341 5.138 4.740 0.095 0.000 0.288 190 N C -0.572 174.864 175.510 -0.123 0.000 1.059 190 N CA -0.252 52.704 53.050 -0.156 0.000 0.946 190 N CB 1.410 39.793 38.487 -0.173 0.000 1.150 190 N HN 0.502 nan 8.380 nan 0.000 0.479 191 I N 1.043 121.576 120.570 -0.062 0.000 2.439 191 I HA 0.134 4.362 4.170 0.095 0.000 0.285 191 I C 0.776 176.880 176.117 -0.021 0.000 1.021 191 I CA -0.661 60.621 61.300 -0.030 0.000 1.091 191 I CB 1.603 39.605 38.000 0.003 0.000 1.242 191 I HN 0.448 nan 8.210 nan 0.000 0.439 192 S N 4.936 120.624 115.700 -0.021 0.000 2.634 192 S HA 0.286 4.814 4.470 0.095 0.000 0.261 192 S C 1.039 175.630 174.600 -0.014 0.000 1.271 192 S CA -0.515 57.673 58.200 -0.020 0.000 0.985 192 S CB 1.114 64.304 63.200 -0.016 0.000 0.968 192 S HN 0.647 nan 8.310 nan 0.000 0.568 193 K N 0.785 121.173 120.400 -0.021 0.000 2.127 193 K HA -0.121 4.256 4.320 0.095 0.000 0.208 193 K C 2.106 178.700 176.600 -0.010 0.000 1.047 193 K CA 1.810 58.084 56.287 -0.023 0.000 0.927 193 K CB -0.507 31.978 32.500 -0.026 0.000 0.716 193 K HN 0.777 nan 8.250 nan 0.000 0.450 194 S N -0.887 114.811 115.700 -0.003 0.000 2.593 194 S HA 0.194 4.721 4.470 0.095 0.000 0.217 194 S C 1.272 175.878 174.600 0.010 0.000 0.966 194 S CA 0.138 58.341 58.200 0.004 0.000 0.914 194 S CB 0.573 63.777 63.200 0.006 0.000 0.776 194 S HN 0.474 nan 8.310 nan 0.000 0.523 195 G N 1.144 109.950 108.800 0.010 0.000 2.157 195 G HA2 -0.281 3.736 3.960 0.095 0.000 0.248 195 G HA3 -0.281 3.736 3.960 0.095 0.000 0.248 195 G C -0.214 174.698 174.900 0.020 0.000 0.979 195 G CA 0.100 45.209 45.100 0.015 0.000 0.650 195 G HN 0.679 nan 8.290 nan 0.000 0.529 196 E N 0.495 120.706 120.200 0.019 0.000 2.324 196 E HA 0.435 4.842 4.350 0.095 0.000 0.271 196 E C 0.205 176.815 176.600 0.017 0.000 1.028 196 E CA -0.460 55.958 56.400 0.031 0.000 0.890 196 E CB 0.782 30.502 29.700 0.033 0.000 1.004 196 E HN 0.118 nan 8.360 nan 0.000 0.431 197 V N 4.558 124.496 119.914 0.041 0.000 2.439 197 V HA 0.296 4.473 4.120 0.095 0.000 0.282 197 V C -0.070 175.993 176.094 -0.052 0.000 1.039 197 V CA -0.271 62.021 62.300 -0.013 0.000 0.913 197 V CB 1.206 33.052 31.823 0.038 0.000 0.983 197 V HN 0.774 nan 8.190 nan 0.000 0.460 198 S N 4.039 119.546 115.700 -0.322 0.000 2.569 198 S HA 0.894 5.421 4.470 0.095 0.000 0.280 198 S C -1.143 172.791 174.600 -1.111 0.000 1.111 198 S CA -0.767 56.959 58.200 -0.789 0.000 0.887 198 S CB 2.140 65.051 63.200 -0.482 0.000 1.095 198 S HN 0.391 nan 8.310 nan 0.000 0.476 199 V N 1.908 120.743 119.914 -1.798 0.000 2.789 199 V HA 0.714 4.891 4.120 0.095 0.000 0.311 199 V C -0.630 175.046 176.094 -0.697 0.000 1.073 199 V CA -0.691 60.922 62.300 -1.146 0.000 0.921 199 V CB 1.677 32.736 31.823 -1.272 0.000 1.009 199 V HN 1.114 nan 8.190 nan 0.000 0.426 200 E N 4.091 124.070 120.200 -0.368 0.000 2.416 200 E HA 0.838 5.245 4.350 0.095 0.000 0.273 200 E C -1.625 174.922 176.600 -0.089 0.000 0.935 200 E CA -0.987 55.307 56.400 -0.177 0.000 0.784 200 E CB 3.344 32.952 29.700 -0.152 0.000 1.301 200 E HN 0.516 nan 8.360 nan 0.000 0.454 201 L N 1.508 122.712 121.223 -0.032 0.000 2.431 201 L HA 0.602 4.999 4.340 0.095 0.000 0.266 201 L C -1.915 174.954 176.870 -0.002 0.000 0.978 201 L CA -0.590 54.247 54.840 -0.004 0.000 0.822 201 L CB 2.245 44.321 42.059 0.028 0.000 1.310 201 L HN 0.739 nan 8.230 nan 0.000 0.409 202 N N 1.802 120.501 118.700 -0.003 0.000 2.249 202 N HA 0.438 5.235 4.740 0.095 0.000 0.296 202 N C -2.072 173.439 175.510 0.003 0.000 1.051 202 N CA -0.474 52.575 53.050 -0.001 0.000 0.815 202 N CB 2.036 40.519 38.487 -0.007 0.000 1.487 202 N HN 0.569 nan 8.380 nan 0.000 0.475 203 D N 0.565 120.968 120.400 0.005 0.000 2.502 203 D HA 0.245 4.942 4.640 0.095 0.000 0.249 203 D C 0.408 176.710 176.300 0.003 0.000 1.092 203 D CA -0.370 53.634 54.000 0.005 0.000 0.839 203 D CB 1.592 42.397 40.800 0.008 0.000 1.264 203 D HN 0.626 nan 8.370 nan 0.000 0.511 204 T N 0.147 114.702 114.554 0.002 0.000 3.129 204 T HA 0.030 4.437 4.350 0.095 0.000 0.251 204 T C 0.641 175.342 174.700 0.002 0.000 1.117 204 T CA -0.400 61.701 62.100 0.002 0.000 1.034 204 T CB -0.013 68.856 68.868 0.001 0.000 0.968 204 T HN 0.210 nan 8.240 nan 0.000 0.526 205 D N 2.287 122.689 120.400 0.003 0.000 2.455 205 D HA 0.083 4.780 4.640 0.095 0.000 0.241 205 D C 1.234 177.535 176.300 0.002 0.000 1.138 205 D CA 0.234 54.235 54.000 0.003 0.000 0.877 205 D CB 1.341 42.143 40.800 0.004 0.000 1.187 205 D HN 0.352 nan 8.370 nan 0.000 0.451 206 S N 1.295 116.996 115.700 0.002 0.000 2.503 206 S HA 0.017 4.544 4.470 0.095 0.000 0.215 206 S C 1.034 175.635 174.600 0.001 0.000 1.003 206 S CA -0.419 57.782 58.200 0.001 0.000 0.910 206 S CB 0.137 63.337 63.200 0.001 0.000 0.790 206 S HN 0.324 nan 8.310 nan 0.000 0.514 207 S N 1.355 117.055 115.700 0.001 0.000 2.505 207 S HA 0.583 5.110 4.470 0.095 0.000 0.276 207 S C 1.281 175.881 174.600 0.001 0.000 1.274 207 S CA -0.064 58.137 58.200 0.001 0.000 1.053 207 S CB 0.814 64.014 63.200 0.001 0.000 0.919 207 S HN 0.497 nan 8.310 nan 0.000 0.490 208 A N 5.223 128.043 122.820 -0.000 0.000 2.019 208 A HA 0.082 4.460 4.320 0.095 0.000 0.219 208 A C 2.315 179.899 177.584 -0.001 0.000 1.164 208 A CA 1.706 53.742 52.037 -0.001 0.000 0.644 208 A CB -1.110 17.889 19.000 -0.002 0.000 0.805 208 A HN 1.166 nan 8.150 nan 0.000 0.449 209 A N -0.615 122.205 122.820 -0.000 0.000 1.972 209 A HA -0.045 4.332 4.320 0.095 0.000 0.219 209 A C 2.210 179.795 177.584 0.001 0.000 1.169 209 A CA 2.404 54.441 52.037 0.000 0.000 0.635 209 A CB -0.675 18.326 19.000 0.000 0.000 0.810 209 A HN 0.841 nan 8.150 nan 0.000 0.446 210 T N -4.233 110.322 114.554 0.002 0.000 2.975 210 T HA 0.238 4.645 4.350 0.095 0.000 0.261 210 T C 0.569 175.272 174.700 0.005 0.000 0.984 210 T CA 0.072 62.174 62.100 0.004 0.000 0.911 210 T CB -0.214 68.656 68.868 0.004 0.000 1.127 210 T HN 0.312 nan 8.240 nan 0.000 0.514 211 K N 2.124 122.527 120.400 0.004 0.000 2.447 211 K HA 0.197 4.574 4.320 0.095 0.000 0.281 211 K C -0.834 175.770 176.600 0.007 0.000 1.031 211 K CA -0.175 56.115 56.287 0.005 0.000 1.019 211 K CB 0.381 32.883 32.500 0.004 0.000 0.918 211 K HN -0.051 nan 8.250 nan 0.000 0.476 212 K N 2.375 122.781 120.400 0.011 0.000 2.205 212 K HA 0.215 4.593 4.320 0.095 0.000 0.279 212 K C -0.408 176.202 176.600 0.016 0.000 1.027 212 K CA -0.239 56.057 56.287 0.015 0.000 0.932 212 K CB 1.751 34.264 32.500 0.022 0.000 1.032 212 K HN 0.773 nan 8.250 nan 0.000 0.466 213 T N -1.255 113.310 114.554 0.018 0.000 2.864 213 T HA 0.917 5.324 4.350 0.095 0.000 0.289 213 T C -0.922 173.798 174.700 0.035 0.000 1.082 213 T CA -1.079 61.034 62.100 0.022 0.000 1.009 213 T CB 1.955 70.832 68.868 0.015 0.000 1.234 213 T HN 0.461 nan 8.240 nan 0.000 0.526 214 A N -0.105 122.742 122.820 0.045 0.000 2.612 214 A HA 0.898 5.275 4.320 0.095 0.000 0.293 214 A C -1.140 176.495 177.584 0.085 0.000 1.075 214 A CA -0.688 51.392 52.037 0.071 0.000 0.680 214 A CB 1.110 20.167 19.000 0.096 0.000 1.279 214 A HN 1.731 nan 8.150 nan 0.000 0.411 215 A N 1.024 123.907 122.820 0.106 0.000 2.330 215 A HA 0.652 5.029 4.320 0.095 0.000 0.313 215 A C -0.803 176.902 177.584 0.200 0.000 1.124 215 A CA -0.318 51.792 52.037 0.122 0.000 0.774 215 A CB 0.759 19.800 19.000 0.068 0.000 1.198 215 A HN 1.285 nan 8.150 nan 0.000 0.465 216 W N 4.020 125.324 121.300 0.007 0.000 2.351 216 W HA 0.355 5.072 4.660 0.095 0.000 0.311 216 W C -0.921 175.604 176.519 0.009 0.000 1.168 216 W CA -0.459 56.889 57.345 0.003 0.000 1.200 216 W CB 1.104 30.549 29.460 -0.025 0.000 1.221 216 W HN 0.720 nan 8.180 nan 0.000 0.519 217 N N 3.165 121.485 118.700 -0.634 0.000 2.558 217 N HA 0.039 4.836 4.740 0.095 0.000 0.242 217 N C 0.862 175.833 175.510 -0.899 0.000 0.979 217 N CA 0.059 52.774 53.050 -0.559 0.000 0.931 217 N CB 1.363 39.657 38.487 -0.322 0.000 1.122 217 N HN 0.382 nan 8.380 nan 0.000 0.508 218 S N 1.251 116.586 115.700 -0.609 0.000 2.447 218 S HA -0.052 4.475 4.470 0.095 0.000 0.233 218 S C 1.800 176.282 174.600 -0.197 0.000 1.006 218 S CA 0.872 58.880 58.200 -0.321 0.000 0.957 218 S CB -0.299 62.937 63.200 0.061 0.000 0.773 218 S HN 0.504 nan 8.310 nan 0.000 0.507 219 G N 1.604 110.292 108.800 -0.187 0.000 2.484 219 G HA2 0.002 4.019 3.960 0.095 0.000 0.218 219 G HA3 0.002 4.019 3.960 0.095 0.000 0.218 219 G C 1.366 176.192 174.900 -0.123 0.000 1.130 219 G CA 1.152 46.183 45.100 -0.115 0.000 0.784 219 G HN 0.726 nan 8.290 nan 0.000 0.543 220 T N -3.856 110.581 114.554 -0.196 0.000 3.043 220 T HA 0.327 4.734 4.350 0.095 0.000 0.272 220 T C 1.038 175.621 174.700 -0.194 0.000 0.990 220 T CA 0.762 62.767 62.100 -0.159 0.000 0.897 220 T CB 0.197 68.982 68.868 -0.137 0.000 1.111 220 T HN 0.146 nan 8.240 nan 0.000 0.529 221 S N 1.025 116.519 115.700 -0.344 0.000 3.581 221 S HA -0.137 4.390 4.470 0.095 0.000 0.354 221 S C 0.121 174.534 174.600 -0.312 0.000 1.059 221 S CA 0.907 58.907 58.200 -0.333 0.000 1.060 221 S CB -2.104 61.150 63.200 0.091 0.000 0.908 221 S HN 0.827 nan 8.310 nan 0.000 0.475 222 T N 1.451 115.649 114.554 -0.594 0.000 2.824 222 T HA 0.610 5.017 4.350 0.095 0.000 0.282 222 T C -0.480 174.173 174.700 -0.079 0.000 0.993 222 T CA -0.578 61.430 62.100 -0.153 0.000 0.967 222 T CB 1.702 70.518 68.868 -0.086 0.000 0.960 222 T HN 0.218 nan 8.240 nan 0.000 0.441 223 L N 3.544 124.971 121.223 0.339 0.000 2.265 223 L HA 0.515 4.912 4.340 0.095 0.000 0.289 223 L C -0.123 176.893 176.870 0.242 0.000 1.033 223 L CA 0.099 55.175 54.840 0.394 0.000 0.814 223 L CB 1.050 43.418 42.059 0.515 0.000 1.203 223 L HN 0.610 nan 8.230 nan 0.000 0.423 224 T N 6.530 121.191 114.554 0.178 0.000 2.743 224 T HA 0.508 4.915 4.350 0.095 0.000 0.292 224 T C 0.214 174.983 174.700 0.116 0.000 0.972 224 T CA -0.148 62.045 62.100 0.154 0.000 0.967 224 T CB 0.271 69.209 68.868 0.117 0.000 0.926 224 T HN 0.371 nan 8.240 nan 0.000 0.459 225 I N 3.961 124.600 120.570 0.115 0.000 2.428 225 I HA 0.344 4.571 4.170 0.095 0.000 0.289 225 I C 0.823 176.954 176.117 0.024 0.000 1.019 225 I CA -0.527 60.818 61.300 0.075 0.000 1.351 225 I CB 1.150 39.201 38.000 0.084 0.000 1.412 225 I HN 0.621 nan 8.210 nan 0.000 0.513 226 T N 2.963 117.521 114.554 0.006 0.000 2.863 226 T HA 0.763 5.170 4.350 0.095 0.000 0.285 226 T C -0.607 174.088 174.700 -0.009 0.000 1.009 226 T CA -0.770 61.316 62.100 -0.024 0.000 0.989 226 T CB 2.024 70.872 68.868 -0.034 0.000 1.004 226 T HN 0.234 nan 8.240 nan 0.000 0.455 227 V N 2.499 122.404 119.914 -0.015 0.000 2.686 227 V HA 0.544 4.721 4.120 0.095 0.000 0.306 227 V C 0.313 176.399 176.094 -0.013 0.000 1.065 227 V CA -0.976 61.320 62.300 -0.007 0.000 0.894 227 V CB 1.450 33.274 31.823 0.001 0.000 1.004 227 V HN 1.128 nan 8.190 nan 0.000 0.424 228 N N 3.086 121.780 118.700 -0.010 0.000 2.727 228 N HA -0.251 4.546 4.740 0.095 0.000 0.249 228 N C 0.627 176.126 175.510 -0.018 0.000 1.048 228 N CA 1.260 54.303 53.050 -0.011 0.000 0.714 228 N CB -0.857 37.625 38.487 -0.008 0.000 0.959 228 N HN 1.053 nan 8.380 nan 0.000 0.544 229 S N -3.329 112.358 115.700 -0.021 0.000 2.857 229 S HA -0.243 4.284 4.470 0.095 0.000 0.268 229 S C -0.055 174.517 174.600 -0.046 0.000 1.297 229 S CA 1.497 59.680 58.200 -0.028 0.000 1.280 229 S CB -0.910 62.276 63.200 -0.022 0.000 1.562 229 S HN 0.734 nan 8.310 nan 0.000 0.661 230 K N 1.247 121.616 120.400 -0.053 0.000 2.259 230 K HA 0.456 4.833 4.320 0.095 0.000 0.252 230 K C -0.414 176.110 176.600 -0.126 0.000 0.936 230 K CA -0.787 55.450 56.287 -0.083 0.000 0.810 230 K CB 1.321 33.786 32.500 -0.058 0.000 1.143 230 K HN 0.063 nan 8.250 nan 0.000 0.427 231 K N 1.330 121.586 120.400 -0.241 0.000 2.368 231 K HA -0.001 4.376 4.320 0.095 0.000 0.282 231 K C 0.873 177.302 176.600 -0.286 0.000 1.035 231 K CA 0.166 56.205 56.287 -0.414 0.000 0.973 231 K CB 0.740 32.659 32.500 -0.969 0.000 0.957 231 K HN 0.774 nan 8.250 nan 0.000 0.474 232 T N -0.105 114.405 114.554 -0.074 0.000 3.056 232 T HA 0.038 4.445 4.350 0.095 0.000 0.243 232 T C 0.220 175.094 174.700 0.290 0.000 0.995 232 T CA -0.059 62.103 62.100 0.105 0.000 1.091 232 T CB 0.164 69.068 68.868 0.059 0.000 0.990 232 T HN 0.662 nan 8.240 nan 0.000 0.464 233 K N -0.006 120.584 120.400 0.317 0.000 2.607 233 K HA 0.594 4.971 4.320 0.095 0.000 0.287 233 K C -2.523 174.243 176.600 0.276 0.000 0.996 233 K CA -0.851 55.606 56.287 0.284 0.000 0.876 233 K CB 1.369 33.947 32.500 0.130 0.000 1.496 233 K HN -0.169 nan 8.250 nan 0.000 0.415 234 D N 1.439 121.931 120.400 0.153 0.000 2.308 234 D HA 0.420 5.117 4.640 0.095 0.000 0.242 234 D C -1.008 175.337 176.300 0.075 0.000 1.059 234 D CA -0.334 53.740 54.000 0.124 0.000 0.830 234 D CB 1.473 42.298 40.800 0.041 0.000 1.161 234 D HN 0.393 nan 8.370 nan 0.000 0.494 235 L N 2.426 123.724 121.223 0.125 0.000 2.280 235 L HA 0.460 4.857 4.340 0.095 0.000 0.287 235 L C -0.575 176.367 176.870 0.120 0.000 1.023 235 L CA -0.921 53.963 54.840 0.073 0.000 0.819 235 L CB 1.591 43.736 42.059 0.142 0.000 1.212 235 L HN 0.015 nan 8.230 nan 0.000 0.420 236 V N 3.705 123.603 119.914 -0.027 0.000 2.394 236 V HA 0.341 4.518 4.120 0.095 0.000 0.282 236 V C -0.428 175.632 176.094 -0.057 0.000 1.031 236 V CA -0.365 61.966 62.300 0.051 0.000 0.881 236 V CB 1.398 33.226 31.823 0.008 0.000 0.982 236 V HN 0.360 nan 8.190 nan 0.000 0.451 237 F N 3.420 123.455 119.950 0.141 0.000 2.303 237 F HA 0.404 4.988 4.527 0.095 0.000 0.368 237 F C 1.105 176.969 175.800 0.107 0.000 1.105 237 F CA -0.565 57.527 58.000 0.154 0.000 1.153 237 F CB 1.105 40.252 39.000 0.245 0.000 1.362 237 F HN 0.579 nan 8.300 nan 0.000 0.511 238 T N -1.758 112.880 114.554 0.141 0.000 2.816 238 T HA 0.173 4.580 4.350 0.095 0.000 0.282 238 T C 1.346 176.096 174.700 0.084 0.000 0.993 238 T CA -0.151 62.000 62.100 0.085 0.000 0.994 238 T CB 1.397 70.284 68.868 0.031 0.000 1.025 238 T HN 0.506 nan 8.240 nan 0.000 0.529 239 S N 0.067 115.800 115.700 0.055 0.000 2.515 239 S HA -0.031 4.496 4.470 0.095 0.000 0.231 239 S C 1.583 176.197 174.600 0.022 0.000 0.987 239 S CA 0.405 58.630 58.200 0.042 0.000 0.936 239 S CB -0.637 62.581 63.200 0.029 0.000 0.766 239 S HN 0.630 nan 8.310 nan 0.000 0.528 240 S N 1.931 117.641 115.700 0.015 0.000 2.605 240 S HA 0.246 4.773 4.470 0.095 0.000 0.217 240 S C 0.089 174.683 174.600 -0.011 0.000 0.958 240 S CA -0.219 57.978 58.200 -0.004 0.000 0.919 240 S CB -0.656 62.539 63.200 -0.007 0.000 0.780 240 S HN 0.769 nan 8.310 nan 0.000 0.507 241 N N 1.505 120.211 118.700 0.010 0.000 2.754 241 N HA -0.150 4.648 4.740 0.095 0.000 0.248 241 N C -0.107 175.399 175.510 -0.006 0.000 1.093 241 N CA 0.907 53.961 53.050 0.006 0.000 0.699 241 N CB -1.489 36.977 38.487 -0.035 0.000 1.016 241 N HN 0.586 nan 8.380 nan 0.000 0.552 242 T N -2.401 112.158 114.554 0.007 0.000 2.938 242 T HA 0.816 5.223 4.350 0.095 0.000 0.285 242 T C -0.004 174.679 174.700 -0.029 0.000 1.028 242 T CA -0.866 61.237 62.100 0.006 0.000 1.005 242 T CB 2.151 71.020 68.868 0.000 0.000 1.157 242 T HN 0.143 nan 8.240 nan 0.000 0.550 243 I N 1.585 122.121 120.570 -0.056 0.000 2.498 243 I HA 0.483 4.710 4.170 0.095 0.000 0.290 243 I C 0.171 176.196 176.117 -0.153 0.000 1.032 243 I CA -0.885 60.272 61.300 -0.237 0.000 1.073 243 I CB 2.450 40.240 38.000 -0.350 0.000 1.251 243 I HN 0.980 nan 8.210 nan 0.000 0.426 244 T N 2.796 117.251 114.554 -0.165 0.000 2.912 244 T HA 0.729 5.136 4.350 0.095 0.000 0.288 244 T C -0.887 173.750 174.700 -0.104 0.000 1.030 244 T CA -0.802 61.235 62.100 -0.105 0.000 1.020 244 T CB 2.274 71.100 68.868 -0.069 0.000 1.056 244 T HN 0.328 nan 8.240 nan 0.000 0.480 245 V N 1.769 121.637 119.914 -0.076 0.000 2.680 245 V HA 0.721 4.898 4.120 0.095 0.000 0.309 245 V C -1.182 174.880 176.094 -0.052 0.000 1.052 245 V CA -0.542 61.724 62.300 -0.055 0.000 0.908 245 V CB 1.739 33.533 31.823 -0.048 0.000 1.001 245 V HN 1.152 nan 8.190 nan 0.000 0.431 246 Q N 3.821 123.588 119.800 -0.055 0.000 2.309 246 Q HA 0.473 4.870 4.340 0.095 0.000 0.273 246 Q C -1.610 174.332 176.000 -0.097 0.000 1.040 246 Q CA -0.815 54.937 55.803 -0.085 0.000 0.834 246 Q CB 2.258 30.923 28.738 -0.121 0.000 1.345 246 Q HN 0.737 nan 8.270 nan 0.000 0.414 247 Q N 1.853 121.604 119.800 -0.082 0.000 2.227 247 Q HA 0.302 4.699 4.340 0.095 0.000 0.245 247 Q C -0.946 174.993 176.000 -0.101 0.000 0.926 247 Q CA -0.118 55.667 55.803 -0.029 0.000 0.895 247 Q CB 0.793 29.537 28.738 0.009 0.000 1.230 247 Q HN 0.530 nan 8.270 nan 0.000 0.450 248 Y N 0.744 121.045 120.300 0.001 0.000 2.316 248 Y HA 0.033 4.640 4.550 0.095 0.000 0.324 248 Y C 0.879 176.779 175.900 0.000 0.000 1.267 248 Y CA -0.522 57.579 58.100 0.001 0.000 1.311 248 Y CB 0.519 38.981 38.460 0.003 0.000 1.267 248 Y HN 0.604 nan 8.280 nan 0.000 0.516 249 D N -1.105 119.391 120.400 0.161 0.000 2.352 249 D HA -0.039 4.659 4.640 0.095 0.000 0.238 249 D C 1.034 177.385 176.300 0.086 0.000 1.286 249 D CA 0.260 54.314 54.000 0.091 0.000 0.923 249 D CB 0.317 41.157 40.800 0.066 0.000 1.146 249 D HN 0.474 nan 8.370 nan 0.000 0.471 250 S N -0.523 115.208 115.700 0.051 0.000 2.474 250 S HA -0.170 4.357 4.470 0.095 0.000 0.235 250 S C 1.153 175.770 174.600 0.029 0.000 0.997 250 S CA 0.647 58.869 58.200 0.037 0.000 0.949 250 S CB -0.607 62.607 63.200 0.024 0.000 0.766 250 S HN 0.500 nan 8.310 nan 0.000 0.517 251 N N 1.392 120.111 118.700 0.032 0.000 2.463 251 N HA 0.263 5.060 4.740 0.095 0.000 0.181 251 N C 1.174 176.690 175.510 0.009 0.000 1.078 251 N CA 0.782 53.844 53.050 0.019 0.000 0.902 251 N CB -0.178 38.322 38.487 0.021 0.000 0.970 251 N HN 0.610 nan 8.380 nan 0.000 0.451 252 G N -0.899 107.916 108.800 0.024 0.000 2.160 252 G HA2 -0.293 3.724 3.960 0.095 0.000 0.251 252 G HA3 -0.293 3.724 3.960 0.095 0.000 0.251 252 G C 0.885 175.766 174.900 -0.031 0.000 1.008 252 G CA 1.008 46.086 45.100 -0.036 0.000 0.724 252 G HN 0.359 nan 8.290 nan 0.000 0.514 253 T N -0.467 114.136 114.554 0.082 0.000 2.988 253 T HA 0.377 4.784 4.350 0.095 0.000 0.240 253 T C 1.151 175.972 174.700 0.201 0.000 1.014 253 T CA 1.326 63.483 62.100 0.094 0.000 1.155 253 T CB 0.253 69.156 68.868 0.057 0.000 0.872 253 T HN 0.433 nan 8.240 nan 0.000 0.440 254 S N 0.555 116.382 115.700 0.212 0.000 2.568 254 S HA 0.640 5.167 4.470 0.095 0.000 0.293 254 S C -0.670 173.960 174.600 0.050 0.000 1.089 254 S CA -0.806 57.480 58.200 0.144 0.000 0.945 254 S CB 1.669 64.902 63.200 0.055 0.000 1.077 254 S HN 0.218 nan 8.310 nan 0.000 0.485 255 L N 2.595 123.716 121.223 -0.170 0.000 2.456 255 L HA 0.266 4.663 4.340 0.095 0.000 0.272 255 L C 0.801 177.585 176.870 -0.143 0.000 1.189 255 L CA 0.147 54.790 54.840 -0.327 0.000 0.846 255 L CB 0.139 41.974 42.059 -0.373 0.000 1.111 255 L HN 0.748 nan 8.230 nan 0.000 0.475 256 E N 1.532 121.660 120.200 -0.122 0.000 2.320 256 E HA 0.699 5.106 4.350 0.095 0.000 0.264 256 E C 0.363 176.924 176.600 -0.064 0.000 0.923 256 E CA -0.471 55.890 56.400 -0.064 0.000 0.796 256 E CB 1.661 31.342 29.700 -0.031 0.000 1.262 256 E HN 0.662 nan 8.360 nan 0.000 0.428 257 G N 1.292 110.065 108.800 -0.044 0.000 2.582 257 G HA2 -0.266 3.751 3.960 0.095 0.000 0.288 257 G HA3 -0.266 3.751 3.960 0.095 0.000 0.288 257 G C -0.348 174.524 174.900 -0.047 0.000 1.247 257 G CA 0.171 45.247 45.100 -0.039 0.000 0.972 257 G HN 0.699 nan 8.290 nan 0.000 0.557 258 S N -0.408 115.266 115.700 -0.044 0.000 2.568 258 S HA 0.777 5.304 4.470 0.095 0.000 0.293 258 S C 0.519 175.089 174.600 -0.050 0.000 1.089 258 S CA 0.225 58.398 58.200 -0.045 0.000 0.945 258 S CB 1.774 64.953 63.200 -0.034 0.000 1.077 258 S HN 1.854 nan 8.310 nan 0.000 0.485 259 A N 1.485 124.274 122.820 -0.053 0.000 2.462 259 A HA 0.561 4.938 4.320 0.095 0.000 0.243 259 A C -0.445 177.113 177.584 -0.043 0.000 1.076 259 A CA -0.171 51.834 52.037 -0.053 0.000 0.773 259 A CB 0.003 18.970 19.000 -0.054 0.000 1.010 259 A HN 0.607 nan 8.150 nan 0.000 0.493 260 V N 2.483 122.370 119.914 -0.044 0.000 2.540 260 V HA 0.284 4.461 4.120 0.095 0.000 0.302 260 V C 0.228 176.298 176.094 -0.040 0.000 1.035 260 V CA -0.684 61.594 62.300 -0.037 0.000 0.873 260 V CB 1.634 33.436 31.823 -0.035 0.000 0.992 260 V HN 1.037 nan 8.190 nan 0.000 0.428 261 E N 4.332 124.514 120.200 -0.029 0.000 2.316 261 E HA 0.215 4.622 4.350 0.095 0.000 0.275 261 E C -0.554 176.032 176.600 -0.024 0.000 1.029 261 E CA -0.627 55.759 56.400 -0.023 0.000 0.871 261 E CB 0.758 30.454 29.700 -0.006 0.000 1.022 261 E HN 0.463 nan 8.360 nan 0.000 0.418 262 I N 4.754 125.304 120.570 -0.035 0.000 2.556 262 I HA -0.059 4.168 4.170 0.095 0.000 0.284 262 I C 1.524 177.645 176.117 0.007 0.000 1.114 262 I CA 0.596 61.856 61.300 -0.067 0.000 1.418 262 I CB 0.792 38.704 38.000 -0.146 0.000 1.394 262 I HN 0.713 nan 8.210 nan 0.000 0.552 263 T N 2.710 117.249 114.554 -0.025 0.000 3.003 263 T HA 0.198 4.605 4.350 0.095 0.000 0.261 263 T C 0.362 175.102 174.700 0.068 0.000 1.003 263 T CA -0.226 61.919 62.100 0.074 0.000 0.917 263 T CB 0.334 69.229 68.868 0.045 0.000 1.084 263 T HN 0.700 nan 8.240 nan 0.000 0.522 264 K N -0.179 120.119 120.400 -0.169 0.000 2.556 264 K HA 0.536 4.913 4.320 0.095 0.000 0.274 264 K C 0.139 176.485 176.600 -0.424 0.000 0.966 264 K CA -0.990 55.177 56.287 -0.200 0.000 0.865 264 K CB 1.400 33.865 32.500 -0.057 0.000 1.444 264 K HN -0.107 nan 8.250 nan 0.000 0.433 265 L N 1.329 122.373 121.223 -0.299 0.000 2.079 265 L HA -0.142 4.255 4.340 0.095 0.000 0.210 265 L C 1.371 178.144 176.870 -0.162 0.000 1.081 265 L CA 2.109 56.803 54.840 -0.244 0.000 0.752 265 L CB -0.646 41.376 42.059 -0.061 0.000 0.896 265 L HN 0.817 nan 8.230 nan 0.000 0.433 266 D N -0.299 120.036 120.400 -0.109 0.000 2.221 266 D HA -0.182 4.515 4.640 0.095 0.000 0.204 266 D C 2.065 178.314 176.300 -0.086 0.000 0.982 266 D CA 1.167 55.122 54.000 -0.075 0.000 0.857 266 D CB 0.054 40.825 40.800 -0.048 0.000 0.934 266 D HN 0.576 nan 8.370 nan 0.000 0.475 267 E N -0.190 119.936 120.200 -0.124 0.000 2.152 267 E HA -0.039 4.369 4.350 0.095 0.000 0.192 267 E C 2.228 178.758 176.600 -0.116 0.000 0.983 267 E CA 0.256 56.587 56.400 -0.114 0.000 0.818 267 E CB 0.132 29.755 29.700 -0.128 0.000 0.758 267 E HN 0.328 nan 8.360 nan 0.000 0.467 268 I N 1.303 121.779 120.570 -0.157 0.000 2.226 268 I HA -0.282 3.945 4.170 0.095 0.000 0.245 268 I C 2.209 178.294 176.117 -0.053 0.000 1.100 268 I CA 1.237 62.473 61.300 -0.108 0.000 1.374 268 I CB -0.220 37.709 38.000 -0.118 0.000 1.057 268 I HN -0.002 nan 8.210 nan 0.000 0.413 269 K N 0.895 121.263 120.400 -0.053 0.000 2.057 269 K HA -0.155 4.222 4.320 0.095 0.000 0.207 269 K C 1.823 178.411 176.600 -0.021 0.000 1.049 269 K CA 1.685 57.956 56.287 -0.027 0.000 0.931 269 K CB -0.340 32.144 32.500 -0.026 0.000 0.714 269 K HN 0.406 nan 8.250 nan 0.000 0.440 270 N N 0.621 119.303 118.700 -0.030 0.000 2.104 270 N HA -0.196 4.601 4.740 0.095 0.000 0.190 270 N C 1.813 177.316 175.510 -0.012 0.000 1.024 270 N CA 0.946 53.983 53.050 -0.022 0.000 0.853 270 N CB -0.155 38.314 38.487 -0.029 0.000 1.008 270 N HN 0.193 nan 8.380 nan 0.000 0.424 271 A N 0.829 123.641 122.820 -0.014 0.000 2.070 271 A HA -0.034 4.343 4.320 0.095 0.000 0.220 271 A C 1.873 179.468 177.584 0.018 0.000 1.159 271 A CA 0.908 52.946 52.037 0.002 0.000 0.656 271 A CB -0.347 18.652 19.000 -0.001 0.000 0.800 271 A HN 0.218 nan 8.150 nan 0.000 0.453 272 L N -0.997 120.234 121.223 0.014 0.000 2.567 272 L HA 0.081 4.478 4.340 0.095 0.000 0.225 272 L C 0.875 177.755 176.870 0.016 0.000 1.119 272 L CA -0.083 54.770 54.840 0.021 0.000 0.871 272 L CB -0.220 41.852 42.059 0.021 0.000 1.036 272 L HN 0.221 nan 8.230 nan 0.000 0.459 273 K N 0.000 120.406 120.400 0.010 0.000 2.780 273 K HA 0.000 4.377 4.320 0.095 0.000 0.191 273 K CA 0.000 56.292 56.287 0.008 0.000 0.838 273 K CB 0.000 32.502 32.500 0.004 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543