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 3b5i_1_B DATA FIRST_RESID 26 DATA SEQUENCE AMHARSMLHL LEETLENVHL NSSASPPPFT AVDLGCSSGA NTVHIIDFIV DATA SEQUENCE KHISKRFDAA GIDPPEFTAF FSDLPSNDFN TLFQLLPPLV SNXXXXXXXX DATA SEQUENCE XDGNRSYFVA GVPGSFYRRL FPARTIDFFH SAFSLHWLSQ VPESVTDRRS DATA SEQUENCE AAYNRGRVFI HGAGEKTTTA YKRQFQADLA EFLRARAAEV KRGGAMFLVC DATA SEQUENCE LGRTSVDPTD QGGAGLLFGT HFQDAWDDLV REGLVAAEKR DGFNIPVYAP DATA SEQUENCE SLQDFKEVVD ANGSFAIDKL VVYKGGSPLV VNEPDDASEV GRAFASSCRS DATA SEQUENCE VAGVLVEAHI GEELSNKLFS RVESRATSHA KDVLVNLQFF HIVASLSFT 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.618 177.584 0.057 0.000 1.274 26 A CA 0.000 52.070 52.037 0.056 0.000 0.836 26 A CB 0.000 19.017 19.000 0.028 0.000 0.831 27 M N 1.405 121.030 119.600 0.041 0.000 3.663 27 M HA 0.296 4.772 4.480 -0.006 0.000 0.198 27 M C 0.534 176.795 176.300 -0.065 0.000 1.365 27 M CA 0.870 56.162 55.300 -0.014 0.000 1.595 27 M CB -1.694 30.877 32.600 -0.048 0.000 1.120 27 M HN 0.551 nan 8.290 nan 0.000 0.522 28 H N -1.604 117.483 119.070 0.029 0.000 3.876 28 H HA 0.316 4.869 4.556 -0.006 0.000 0.262 28 H C 1.657 177.020 175.328 0.059 0.000 1.158 28 H CA 0.556 56.632 56.048 0.045 0.000 1.170 28 H CB 0.949 30.760 29.762 0.082 0.000 1.528 28 H HN 0.482 nan 8.280 nan 0.000 0.689 29 A N 0.856 123.768 122.820 0.152 0.000 1.968 29 A HA -0.077 4.240 4.320 -0.006 0.000 0.217 29 A C 2.027 179.627 177.584 0.026 0.000 1.169 29 A CA 0.903 52.996 52.037 0.094 0.000 0.638 29 A CB -0.133 18.900 19.000 0.055 0.000 0.812 29 A HN 0.260 nan 8.150 nan 0.000 0.446 30 R N -0.684 119.821 120.500 0.007 0.000 2.148 30 R HA -0.037 4.299 4.340 -0.006 0.000 0.227 30 R C 2.200 178.506 176.300 0.011 0.000 1.103 30 R CA 1.342 57.434 56.100 -0.014 0.000 0.983 30 R CB -0.337 29.945 30.300 -0.030 0.000 0.874 30 R HN 0.465 nan 8.270 nan 0.000 0.451 31 S N 0.009 115.722 115.700 0.023 0.000 2.425 31 S HA 0.085 4.552 4.470 -0.006 0.000 0.225 31 S C 1.810 176.472 174.600 0.103 0.000 1.024 31 S CA 0.485 58.714 58.200 0.048 0.000 0.951 31 S CB 0.170 63.378 63.200 0.014 0.000 0.796 31 S HN 0.144 nan 8.310 nan 0.000 0.498 32 M N 0.864 120.525 119.600 0.102 0.000 2.288 32 M HA 0.152 4.628 4.480 -0.006 0.000 0.266 32 M C 1.612 177.958 176.300 0.076 0.000 1.072 32 M CA 0.874 56.247 55.300 0.123 0.000 1.132 32 M CB -0.827 31.889 32.600 0.193 0.000 1.386 32 M HN 0.316 nan 8.290 nan 0.000 0.432 33 L N -0.810 120.403 121.223 -0.016 0.000 2.353 33 L HA -0.239 4.098 4.340 -0.006 0.000 0.220 33 L C 2.364 179.263 176.870 0.048 0.000 1.133 33 L CA 0.895 55.641 54.840 -0.158 0.000 0.798 33 L CB -0.844 41.011 42.059 -0.341 0.000 0.922 33 L HN 0.359 nan 8.230 nan 0.000 0.445 34 H N 0.285 119.374 119.070 0.032 0.000 2.372 34 H HA -0.080 4.473 4.556 -0.006 0.000 0.301 34 H C 2.104 177.503 175.328 0.118 0.000 1.065 34 H CA 1.393 57.489 56.048 0.080 0.000 1.364 34 H CB -0.001 29.792 29.762 0.051 0.000 1.406 34 H HN 0.153 nan 8.280 nan 0.000 0.521 35 L N -0.359 120.834 121.223 -0.050 0.000 2.083 35 L HA -0.131 4.206 4.340 -0.006 0.000 0.209 35 L C 2.336 179.288 176.870 0.137 0.000 1.083 35 L CA 0.817 55.684 54.840 0.045 0.000 0.752 35 L CB -0.401 41.826 42.059 0.279 0.000 0.899 35 L HN 0.297 nan 8.230 nan 0.000 0.433 36 L N -0.112 121.015 121.223 -0.160 0.000 2.056 36 L HA -0.171 4.166 4.340 -0.006 0.000 0.207 36 L C 2.372 179.221 176.870 -0.035 0.000 1.078 36 L CA 1.722 56.257 54.840 -0.509 0.000 0.749 36 L CB -0.512 41.192 42.059 -0.591 0.000 0.901 36 L HN 0.201 nan 8.230 nan 0.000 0.433 37 E N -0.551 119.734 120.200 0.143 0.000 2.085 37 E HA -0.267 4.079 4.350 -0.006 0.000 0.194 37 E C 2.086 178.769 176.600 0.138 0.000 0.994 37 E CA 1.603 58.175 56.400 0.286 0.000 0.801 37 E CB -0.068 29.831 29.700 0.332 0.000 0.743 37 E HN 0.596 nan 8.360 nan 0.000 0.453 38 E N -0.285 119.925 120.200 0.015 0.000 2.072 38 E HA -0.139 4.207 4.350 -0.006 0.000 0.191 38 E C 2.098 178.749 176.600 0.084 0.000 0.985 38 E CA 1.466 57.872 56.400 0.010 0.000 0.801 38 E CB 0.084 29.725 29.700 -0.099 0.000 0.750 38 E HN 0.173 nan 8.360 nan 0.000 0.452 39 T N 1.457 116.109 114.554 0.162 0.000 2.746 39 T HA -0.124 4.222 4.350 -0.006 0.000 0.267 39 T C 1.896 176.734 174.700 0.229 0.000 1.039 39 T CA 0.728 62.996 62.100 0.281 0.000 1.142 39 T CB -0.167 69.018 68.868 0.528 0.000 0.866 39 T HN 0.108 nan 8.240 nan 0.000 0.444 40 L N 0.883 122.141 121.223 0.059 0.000 2.127 40 L HA -0.101 4.235 4.340 -0.006 0.000 0.211 40 L C 2.804 179.569 176.870 -0.176 0.000 1.089 40 L CA 1.084 55.822 54.840 -0.169 0.000 0.757 40 L CB -0.483 41.291 42.059 -0.475 0.000 0.899 40 L HN 0.222 nan 8.230 nan 0.000 0.434 41 E N 0.059 120.184 120.200 -0.124 0.000 2.204 41 E HA -0.149 4.197 4.350 -0.006 0.000 0.194 41 E C 1.579 178.194 176.600 0.025 0.000 0.989 41 E CA 0.758 57.114 56.400 -0.072 0.000 0.824 41 E CB -0.299 29.396 29.700 -0.009 0.000 0.756 41 E HN 0.516 nan 8.360 nan 0.000 0.477 42 N N 0.409 119.166 118.700 0.096 0.000 2.550 42 N HA -0.043 4.694 4.740 -0.006 0.000 0.186 42 N C 0.069 175.717 175.510 0.229 0.000 1.110 42 N CA 0.179 53.325 53.050 0.160 0.000 0.912 42 N CB 0.139 38.733 38.487 0.177 0.000 0.968 42 N HN -0.066 nan 8.380 nan 0.000 0.448 43 V N 1.618 121.657 119.914 0.209 0.000 2.461 43 V HA 0.039 4.156 4.120 -0.006 0.000 0.275 43 V C 0.472 176.739 176.094 0.288 0.000 1.047 43 V CA -0.645 61.813 62.300 0.263 0.000 0.955 43 V CB 0.351 32.355 31.823 0.301 0.000 0.988 43 V HN 0.289 nan 8.190 nan 0.000 0.471 44 H N 4.895 124.025 119.070 0.100 0.000 3.215 44 H HA 0.121 4.673 4.556 -0.006 0.000 0.253 44 H C -0.456 174.914 175.328 0.070 0.000 1.102 44 H CA -0.926 55.160 56.048 0.062 0.000 1.482 44 H CB 0.444 30.247 29.762 0.069 0.000 1.542 44 H HN 0.300 nan 8.280 nan 0.000 0.498 45 L N 3.801 125.066 121.223 0.070 0.000 2.380 45 L HA -0.025 4.312 4.340 -0.006 0.000 0.273 45 L C 0.938 177.836 176.870 0.046 0.000 1.138 45 L CA 0.011 54.841 54.840 -0.015 0.000 0.832 45 L CB 0.360 42.148 42.059 -0.451 0.000 1.124 45 L HN 0.653 nan 8.230 nan 0.000 0.454 46 N N 1.118 119.933 118.700 0.192 0.000 2.454 46 N HA -0.049 4.687 4.740 -0.006 0.000 0.260 46 N C 0.620 176.216 175.510 0.143 0.000 1.218 46 N CA 0.306 53.461 53.050 0.175 0.000 0.904 46 N CB 0.971 39.580 38.487 0.203 0.000 1.065 46 N HN 0.615 nan 8.380 nan 0.000 0.462 47 S N 1.647 117.393 115.700 0.078 0.000 2.371 47 S HA -0.104 4.363 4.470 -0.006 0.000 0.224 47 S C 0.975 175.618 174.600 0.072 0.000 1.029 47 S CA 0.233 58.462 58.200 0.048 0.000 0.978 47 S CB -0.260 62.952 63.200 0.020 0.000 0.833 47 S HN 0.800 nan 8.310 nan 0.000 0.466 48 S N 1.565 117.309 115.700 0.072 0.000 2.542 48 S HA 0.119 4.585 4.470 -0.006 0.000 0.287 48 S C 1.399 176.039 174.600 0.067 0.000 1.315 48 S CA 0.133 58.367 58.200 0.058 0.000 1.037 48 S CB 0.533 63.761 63.200 0.047 0.000 0.822 48 S HN 0.406 nan 8.310 nan 0.000 0.513 49 A N 3.245 126.091 122.820 0.043 0.000 2.024 49 A HA 0.030 4.346 4.320 -0.006 0.000 0.220 49 A C 1.500 179.096 177.584 0.020 0.000 1.164 49 A CA 1.571 53.629 52.037 0.035 0.000 0.643 49 A CB -0.758 18.254 19.000 0.021 0.000 0.806 49 A HN 1.566 nan 8.150 nan 0.000 0.451 50 S N 0.039 115.746 115.700 0.012 0.000 2.080 50 S HA 0.481 4.947 4.470 -0.006 0.000 0.162 50 S C -2.813 171.775 174.600 -0.019 0.000 1.618 50 S CA -1.481 56.709 58.200 -0.016 0.000 1.200 50 S CB 0.605 63.796 63.200 -0.014 0.000 1.135 50 S HN 0.269 nan 8.310 nan 0.000 0.455 51 P HA 0.302 nan 4.420 nan 0.000 0.271 51 P C -2.370 174.893 177.300 -0.061 0.000 1.216 51 P CA -0.998 62.100 63.100 -0.004 0.000 0.776 51 P CB -0.111 31.614 31.700 0.042 0.000 0.881 52 P HA 0.214 nan 4.420 nan 0.000 0.273 52 P C -2.496 174.764 177.300 -0.067 0.000 1.250 52 P CA -1.455 61.625 63.100 -0.034 0.000 0.793 52 P CB -1.178 30.518 31.700 -0.007 0.000 1.011 53 P HA 0.059 nan 4.420 nan 0.000 0.266 53 P C -0.614 176.638 177.300 -0.079 0.000 1.193 53 P CA 0.529 63.572 63.100 -0.094 0.000 0.770 53 P CB 0.041 31.721 31.700 -0.033 0.000 0.836 54 F N 2.361 122.089 119.950 -0.369 0.000 2.408 54 F HA 0.366 4.890 4.527 -0.006 0.000 0.344 54 F C 0.013 175.716 175.800 -0.162 0.000 1.112 54 F CA 0.126 57.946 58.000 -0.300 0.000 1.096 54 F CB 0.968 39.623 39.000 -0.575 0.000 1.129 54 F HN 0.085 nan 8.300 nan 0.000 0.486 55 T N 5.701 119.944 114.554 -0.519 0.000 2.786 55 T HA 0.722 5.068 4.350 -0.006 0.000 0.283 55 T C -0.728 173.705 174.700 -0.445 0.000 0.992 55 T CA -0.514 61.360 62.100 -0.376 0.000 0.954 55 T CB 0.977 69.676 68.868 -0.281 0.000 0.934 55 T HN 0.724 nan 8.240 nan 0.000 0.440 56 A N 3.175 125.862 122.820 -0.221 0.000 2.355 56 A HA 0.829 5.146 4.320 -0.006 0.000 0.317 56 A C -0.755 176.776 177.584 -0.087 0.000 1.094 56 A CA -0.649 51.341 52.037 -0.078 0.000 0.764 56 A CB 1.156 20.205 19.000 0.082 0.000 1.230 56 A HN 0.657 nan 8.150 nan 0.000 0.448 57 V N 2.320 122.241 119.914 0.011 0.000 2.531 57 V HA 0.354 4.471 4.120 -0.006 0.000 0.301 57 V C -0.995 175.245 176.094 0.244 0.000 1.034 57 V CA -0.595 61.790 62.300 0.142 0.000 0.865 57 V CB 1.882 33.850 31.823 0.243 0.000 0.995 57 V HN 0.931 nan 8.190 nan 0.000 0.424 58 D N 4.692 125.188 120.400 0.162 0.000 2.412 58 D HA 0.405 5.041 4.640 -0.006 0.000 0.224 58 D C -0.485 176.029 176.300 0.358 0.000 1.093 58 D CA -0.133 54.012 54.000 0.243 0.000 0.850 58 D CB 0.959 41.816 40.800 0.095 0.000 1.046 58 D HN 0.399 nan 8.370 nan 0.000 0.507 59 L N 3.217 124.670 121.223 0.382 0.000 2.290 59 L HA 0.472 4.808 4.340 -0.006 0.000 0.284 59 L C 1.471 178.560 176.870 0.365 0.000 1.078 59 L CA -0.431 54.629 54.840 0.367 0.000 0.815 59 L CB 1.427 43.601 42.059 0.192 0.000 1.162 59 L HN 0.718 nan 8.230 nan 0.000 0.435 60 G N 1.994 111.070 108.800 0.461 0.000 2.248 60 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.263 60 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.263 60 G C 0.280 175.343 174.900 0.272 0.000 1.082 60 G CA -0.064 45.266 45.100 0.384 0.000 0.863 60 G HN 0.884 nan 8.290 nan 0.000 0.495 61 C N -1.336 118.133 119.300 0.282 0.000 2.640 61 C HA 0.929 5.385 4.460 -0.006 0.000 0.330 61 C C 1.448 176.502 174.990 0.107 0.000 1.416 61 C CA 0.454 59.628 59.018 0.261 0.000 2.396 61 C CB 1.319 29.318 27.740 0.431 0.000 2.330 61 C HN 1.108 nan 8.230 nan 0.000 0.704 62 S N -1.070 114.662 115.700 0.054 0.000 4.341 62 S HA 0.550 5.017 4.470 -0.006 0.000 0.220 62 S C 0.922 175.436 174.600 -0.142 0.000 1.133 62 S CA 0.379 58.539 58.200 -0.066 0.000 1.679 62 S CB 0.441 63.633 63.200 -0.014 0.000 1.237 62 S HN 1.259 nan 8.310 nan 0.000 0.744 63 S N 0.083 115.711 115.700 -0.120 0.000 2.733 63 S HA 0.433 4.899 4.470 -0.006 0.000 0.247 63 S C 0.715 175.270 174.600 -0.075 0.000 1.043 63 S CA -0.018 58.100 58.200 -0.137 0.000 1.066 63 S CB 0.373 63.479 63.200 -0.158 0.000 1.045 63 S HN 0.756 nan 8.310 nan 0.000 0.586 64 G N 1.070 109.850 108.800 -0.033 0.000 2.535 64 G HA2 0.578 4.534 3.960 -0.006 0.000 0.282 64 G HA3 0.578 4.534 3.960 -0.006 0.000 0.282 64 G C 0.901 175.799 174.900 -0.004 0.000 1.350 64 G CA -0.203 44.893 45.100 -0.006 0.000 1.039 64 G HN 0.372 nan 8.290 nan 0.000 0.509 65 A N -0.775 122.055 122.820 0.018 0.000 2.072 65 A HA 0.027 4.344 4.320 -0.006 0.000 0.216 65 A C 2.168 179.782 177.584 0.051 0.000 1.156 65 A CA 1.058 53.084 52.037 -0.019 0.000 0.701 65 A CB -0.368 18.661 19.000 0.048 0.000 0.816 65 A HN 0.528 nan 8.150 nan 0.000 0.458 66 N N 0.124 118.908 118.700 0.140 0.000 2.060 66 N HA -0.175 4.562 4.740 -0.006 0.000 0.195 66 N C 1.853 177.464 175.510 0.168 0.000 1.028 66 N CA 2.053 55.216 53.050 0.189 0.000 0.861 66 N CB -0.811 37.778 38.487 0.170 0.000 1.029 66 N HN 0.491 nan 8.380 nan 0.000 0.428 67 T N 0.686 115.332 114.554 0.153 0.000 2.746 67 T HA -0.082 4.265 4.350 -0.006 0.000 0.267 67 T C 1.909 176.771 174.700 0.271 0.000 1.039 67 T CA 1.218 63.455 62.100 0.229 0.000 1.142 67 T CB -0.361 68.700 68.868 0.320 0.000 0.866 67 T HN 0.094 nan 8.240 nan 0.000 0.444 68 V N -0.008 119.995 119.914 0.148 0.000 2.871 68 V HA -0.021 4.095 4.120 -0.006 0.000 0.256 68 V C 1.950 178.077 176.094 0.055 0.000 1.082 68 V CA 1.973 64.356 62.300 0.137 0.000 1.105 68 V CB -0.623 31.185 31.823 -0.025 0.000 0.713 68 V HN 0.709 nan 8.190 nan 0.000 0.473 69 H N 0.568 119.725 119.070 0.144 0.000 2.372 69 H HA 0.025 4.578 4.556 -0.005 0.000 0.301 69 H C 2.226 177.613 175.328 0.098 0.000 1.065 69 H CA 2.062 58.175 56.048 0.110 0.000 1.364 69 H CB -0.135 29.671 29.762 0.073 0.000 1.406 69 H HN 0.578 nan 8.280 nan 0.000 0.521 70 I N -0.647 120.021 120.570 0.163 0.000 2.286 70 I HA -0.186 3.980 4.170 -0.006 0.000 0.248 70 I C 1.736 177.875 176.117 0.037 0.000 1.115 70 I CA 0.999 62.337 61.300 0.063 0.000 1.392 70 I CB -0.305 37.628 38.000 -0.112 0.000 1.065 70 I HN 0.157 nan 8.210 nan 0.000 0.418 71 I N 1.629 122.192 120.570 -0.012 0.000 2.163 71 I HA -0.275 3.891 4.170 -0.006 0.000 0.243 71 I C 2.394 178.413 176.117 -0.164 0.000 1.085 71 I CA 1.765 62.979 61.300 -0.144 0.000 1.347 71 I CB -1.276 36.620 38.000 -0.173 0.000 1.044 71 I HN 0.350 nan 8.210 nan 0.000 0.408 72 D N 0.295 120.708 120.400 0.022 0.000 2.123 72 D HA -0.248 4.388 4.640 -0.006 0.000 0.196 72 D C 2.139 178.462 176.300 0.038 0.000 0.992 72 D CA 1.155 55.208 54.000 0.089 0.000 0.833 72 D CB -0.202 40.730 40.800 0.220 0.000 0.954 72 D HN 0.253 nan 8.370 nan 0.000 0.455 73 F N 0.983 120.898 119.950 -0.057 0.000 2.102 73 F HA -0.102 4.422 4.527 -0.006 0.000 0.298 73 F C 2.275 177.998 175.800 -0.129 0.000 1.105 73 F CA 1.036 58.991 58.000 -0.075 0.000 1.239 73 F CB -0.280 38.691 39.000 -0.049 0.000 0.991 73 F HN -0.086 nan 8.300 nan 0.000 0.474 74 I N -0.062 120.470 120.570 -0.063 0.000 2.113 74 I HA -0.290 3.877 4.170 -0.006 0.000 0.238 74 I C 2.597 178.513 176.117 -0.336 0.000 1.070 74 I CA 1.722 62.885 61.300 -0.229 0.000 1.332 74 I CB -0.853 37.019 38.000 -0.213 0.000 1.044 74 I HN 0.188 nan 8.210 nan 0.000 0.402 75 V N -0.564 119.097 119.914 -0.422 0.000 2.594 75 V HA -0.258 3.858 4.120 -0.006 0.000 0.253 75 V C 2.345 178.063 176.094 -0.627 0.000 1.069 75 V CA 1.864 63.706 62.300 -0.763 0.000 1.082 75 V CB -0.726 30.421 31.823 -1.126 0.000 0.680 75 V HN 0.366 nan 8.190 nan 0.000 0.469 76 K N -0.563 119.594 120.400 -0.405 0.000 2.103 76 K HA -0.163 4.153 4.320 -0.006 0.000 0.204 76 K C 2.255 178.688 176.600 -0.278 0.000 1.052 76 K CA 1.698 57.798 56.287 -0.312 0.000 0.945 76 K CB -0.395 31.943 32.500 -0.269 0.000 0.722 76 K HN 0.815 nan 8.250 nan 0.000 0.443 77 H N -0.408 118.374 119.070 -0.481 0.000 2.333 77 H HA -0.053 4.499 4.556 -0.006 0.000 0.302 77 H C 1.830 176.993 175.328 -0.276 0.000 1.075 77 H CA 1.195 56.990 56.048 -0.421 0.000 1.348 77 H CB 0.308 29.747 29.762 -0.538 0.000 1.393 77 H HN 0.068 nan 8.280 nan 0.000 0.509 78 I N 0.578 121.043 120.570 -0.174 0.000 2.208 78 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 78 I C 2.451 178.622 176.117 0.090 0.000 1.097 78 I CA 1.087 62.287 61.300 -0.166 0.000 1.363 78 I CB -1.226 36.553 38.000 -0.369 0.000 1.051 78 I HN 0.289 nan 8.210 nan 0.000 0.413 79 S N 0.887 116.613 115.700 0.043 0.000 2.353 79 S HA -0.189 4.277 4.470 -0.006 0.000 0.222 79 S C 1.915 176.578 174.600 0.105 0.000 1.035 79 S CA 1.260 59.533 58.200 0.122 0.000 1.025 79 S CB -0.252 62.926 63.200 -0.036 0.000 0.902 79 S HN 0.431 nan 8.310 nan 0.000 0.440 80 K N 0.838 121.248 120.400 0.017 0.000 2.113 80 K HA -0.071 4.245 4.320 -0.006 0.000 0.208 80 K C 2.379 178.995 176.600 0.028 0.000 1.047 80 K CA 0.896 57.189 56.287 0.010 0.000 0.928 80 K CB -0.173 32.304 32.500 -0.039 0.000 0.716 80 K HN 0.261 nan 8.250 nan 0.000 0.446 81 R N -0.021 120.491 120.500 0.019 0.000 2.066 81 R HA -0.088 4.249 4.340 -0.006 0.000 0.232 81 R C 2.308 178.540 176.300 -0.114 0.000 1.131 81 R CA 1.299 57.350 56.100 -0.081 0.000 0.955 81 R CB -0.466 29.710 30.300 -0.207 0.000 0.851 81 R HN 0.161 nan 8.270 nan 0.000 0.432 82 F N 1.772 121.689 119.950 -0.055 0.000 2.095 82 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 82 F C 2.197 177.978 175.800 -0.031 0.000 1.104 82 F CA 1.606 59.579 58.000 -0.046 0.000 1.232 82 F CB -0.385 38.586 39.000 -0.049 0.000 0.987 82 F HN -0.002 nan 8.300 nan 0.000 0.475 83 D N -0.042 120.448 120.400 0.150 0.000 2.149 83 D HA -0.170 4.467 4.640 -0.006 0.000 0.198 83 D C 2.266 178.586 176.300 0.034 0.000 0.990 83 D CA 1.378 55.422 54.000 0.073 0.000 0.839 83 D CB -0.639 40.186 40.800 0.043 0.000 0.948 83 D HN 0.254 nan 8.370 nan 0.000 0.460 84 A N 0.325 123.152 122.820 0.012 0.000 2.125 84 A HA 0.067 4.383 4.320 -0.006 0.000 0.219 84 A C 1.985 179.559 177.584 -0.018 0.000 1.156 84 A CA 1.642 53.672 52.037 -0.011 0.000 0.671 84 A CB -0.171 18.814 19.000 -0.024 0.000 0.794 84 A HN 0.214 nan 8.150 nan 0.000 0.459 85 A N -1.953 120.858 122.820 -0.016 0.000 2.430 85 A HA 0.474 4.790 4.320 -0.006 0.000 0.243 85 A C 1.477 179.072 177.584 0.018 0.000 1.254 85 A CA 0.864 52.892 52.037 -0.015 0.000 0.914 85 A CB -0.703 18.267 19.000 -0.049 0.000 0.998 85 A HN 1.781 nan 8.150 nan 0.000 0.515 86 G N -0.062 108.757 108.800 0.032 0.000 2.198 86 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.257 86 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.257 86 G C -0.071 174.862 174.900 0.056 0.000 1.042 86 G CA 0.609 45.731 45.100 0.036 0.000 0.791 86 G HN 0.549 nan 8.290 nan 0.000 0.502 87 I N 0.058 120.689 120.570 0.102 0.000 2.493 87 I HA 0.320 4.486 4.170 -0.006 0.000 0.298 87 I C 0.046 176.218 176.117 0.092 0.000 0.998 87 I CA -1.107 60.268 61.300 0.125 0.000 1.137 87 I CB 1.351 39.503 38.000 0.254 0.000 1.310 87 I HN -0.062 nan 8.210 nan 0.000 0.445 88 D N 6.347 126.756 120.400 0.016 0.000 2.458 88 D HA 0.124 4.761 4.640 -0.006 0.000 0.243 88 D C -2.252 173.953 176.300 -0.158 0.000 1.146 88 D CA -0.653 53.322 54.000 -0.042 0.000 0.877 88 D CB 0.719 41.487 40.800 -0.053 0.000 1.176 88 D HN 0.147 nan 8.370 nan 0.000 0.461 89 P HA 0.073 nan 4.420 nan 0.000 0.267 89 P C -2.218 174.804 177.300 -0.464 0.000 1.200 89 P CA -0.806 62.057 63.100 -0.394 0.000 0.772 89 P CB 0.023 31.708 31.700 -0.025 0.000 0.855 90 P HA 0.135 nan 4.420 nan 0.000 0.275 90 P C -0.369 176.631 177.300 -0.500 0.000 1.266 90 P CA -0.236 62.511 63.100 -0.588 0.000 0.793 90 P CB 0.709 32.009 31.700 -0.668 0.000 1.074 91 E N -0.467 119.559 120.200 -0.290 0.000 2.390 91 E HA 0.243 4.590 4.350 -0.006 0.000 0.261 91 E C -0.697 175.744 176.600 -0.265 0.000 1.076 91 E CA 0.211 56.531 56.400 -0.134 0.000 0.905 91 E CB 0.162 29.906 29.700 0.074 0.000 0.984 91 E HN 0.313 nan 8.360 nan 0.000 0.427 92 F N 0.367 120.315 119.950 -0.003 0.000 2.495 92 F HA 0.310 4.833 4.527 -0.006 0.000 0.327 92 F C 0.266 176.105 175.800 0.065 0.000 1.103 92 F CA -0.541 57.486 58.000 0.045 0.000 0.949 92 F CB 2.189 41.200 39.000 0.017 0.000 1.142 92 F HN 0.170 nan 8.300 nan 0.000 0.457 93 T N 2.182 116.828 114.554 0.152 0.000 2.841 93 T HA 0.751 5.097 4.350 -0.006 0.000 0.283 93 T C -0.843 173.695 174.700 -0.270 0.000 1.000 93 T CA -0.706 61.367 62.100 -0.045 0.000 0.977 93 T CB 1.635 70.331 68.868 -0.287 0.000 0.979 93 T HN 0.674 nan 8.240 nan 0.000 0.446 94 A N 2.841 125.483 122.820 -0.295 0.000 2.303 94 A HA 0.820 5.137 4.320 -0.006 0.000 0.320 94 A C -0.978 176.303 177.584 -0.505 0.000 1.192 94 A CA -0.665 51.109 52.037 -0.437 0.000 0.821 94 A CB 0.379 19.117 19.000 -0.435 0.000 1.188 94 A HN 0.795 nan 8.150 nan 0.000 0.492 95 F N 1.301 121.139 119.950 -0.187 0.000 2.436 95 F HA 0.547 5.067 4.527 -0.011 0.000 0.340 95 F C -0.597 175.139 175.800 -0.107 0.000 1.113 95 F CA -0.360 57.647 58.000 0.012 0.000 1.022 95 F CB 1.731 40.839 39.000 0.179 0.000 1.128 95 F HN 0.481 nan 8.300 nan 0.000 0.466 96 F N 2.082 122.374 119.950 0.569 0.000 2.332 96 F HA 0.343 4.865 4.527 -0.008 0.000 0.368 96 F C 0.268 176.406 175.800 0.563 0.000 1.110 96 F CA -0.696 57.609 58.000 0.508 0.000 1.087 96 F CB 1.444 40.760 39.000 0.526 0.000 1.235 96 F HN 0.319 nan 8.300 nan 0.000 0.470 97 S N 2.539 118.604 115.700 0.609 0.000 2.501 97 S HA 0.795 5.261 4.470 -0.006 0.000 0.301 97 S C -1.073 173.791 174.600 0.441 0.000 1.096 97 S CA -0.264 58.249 58.200 0.521 0.000 1.063 97 S CB 2.069 65.538 63.200 0.448 0.000 1.042 97 S HN 0.685 nan 8.310 nan 0.000 0.494 98 D N 0.948 121.590 120.400 0.404 0.000 2.725 98 D HA 0.315 4.951 4.640 -0.006 0.000 0.292 98 D C -1.007 175.383 176.300 0.150 0.000 1.288 98 D CA -0.734 53.372 54.000 0.176 0.000 0.784 98 D CB 0.802 41.582 40.800 -0.033 0.000 1.308 98 D HN 0.653 nan 8.370 nan 0.000 0.429 99 L N 1.847 123.058 121.223 -0.020 0.000 2.483 99 L HA 0.199 4.535 4.340 -0.006 0.000 0.276 99 L C -1.404 175.523 176.870 0.095 0.000 1.213 99 L CA -1.044 53.783 54.840 -0.022 0.000 0.843 99 L CB 0.265 42.255 42.059 -0.114 0.000 1.107 99 L HN 0.477 nan 8.230 nan 0.000 0.487 100 P HA -0.172 nan 4.420 nan 0.000 0.222 100 P C 1.193 178.552 177.300 0.098 0.000 1.142 100 P CA 1.122 64.311 63.100 0.149 0.000 0.788 100 P CB 0.112 31.850 31.700 0.063 0.000 0.767 101 S N -2.772 112.934 115.700 0.011 0.000 2.562 101 S HA -0.008 4.458 4.470 -0.006 0.000 0.221 101 S C 0.896 175.435 174.600 -0.102 0.000 0.975 101 S CA -0.364 57.816 58.200 -0.034 0.000 0.918 101 S CB -1.122 62.046 63.200 -0.053 0.000 0.772 101 S HN 0.101 nan 8.310 nan 0.000 0.531 102 N N 2.358 120.948 118.700 -0.183 0.000 2.453 102 N HA 0.038 4.775 4.740 -0.006 0.000 0.253 102 N C -0.682 174.570 175.510 -0.431 0.000 1.252 102 N CA 0.005 52.809 53.050 -0.411 0.000 0.917 102 N CB 0.500 38.540 38.487 -0.745 0.000 1.117 102 N HN 0.005 nan 8.380 nan 0.000 0.442 103 D N 2.908 123.078 120.400 -0.385 0.000 2.713 103 D HA 0.075 4.712 4.640 -0.006 0.000 0.229 103 D C 0.355 176.460 176.300 -0.325 0.000 1.136 103 D CA -0.042 53.802 54.000 -0.261 0.000 1.010 103 D CB -0.860 39.838 40.800 -0.170 0.000 1.084 103 D HN 0.493 nan 8.370 nan 0.000 0.495 104 F N 0.657 120.435 119.950 -0.287 0.000 2.216 104 F HA -0.191 4.336 4.527 0.000 0.000 0.300 104 F C 2.161 177.568 175.800 -0.655 0.000 1.085 104 F CA 0.508 58.151 58.000 -0.595 0.000 1.326 104 F CB -0.167 38.400 39.000 -0.721 0.000 1.027 104 F HN 0.214 nan 8.300 nan 0.000 0.497 105 N N 0.013 118.622 118.700 -0.152 0.000 2.060 105 N HA -0.180 4.557 4.740 -0.006 0.000 0.195 105 N C 1.853 177.333 175.510 -0.050 0.000 1.028 105 N CA 2.186 55.200 53.050 -0.059 0.000 0.861 105 N CB -1.058 37.424 38.487 -0.007 0.000 1.029 105 N HN 0.193 nan 8.380 nan 0.000 0.428 106 T N 2.006 116.507 114.554 -0.087 0.000 2.737 106 T HA -0.018 4.329 4.350 -0.006 0.000 0.265 106 T C 1.993 176.656 174.700 -0.061 0.000 1.038 106 T CA 0.346 62.409 62.100 -0.062 0.000 1.144 106 T CB -0.343 68.479 68.868 -0.077 0.000 0.866 106 T HN 0.165 nan 8.240 nan 0.000 0.434 107 L N 0.137 121.280 121.223 -0.134 0.000 2.043 107 L HA -0.117 4.219 4.340 -0.006 0.000 0.212 107 L C 2.166 179.067 176.870 0.051 0.000 1.075 107 L CA 1.875 56.642 54.840 -0.121 0.000 0.752 107 L CB -0.428 41.496 42.059 -0.226 0.000 0.891 107 L HN 0.378 nan 8.230 nan 0.000 0.432 108 F N -0.764 119.176 119.950 -0.017 0.000 2.325 108 F HA -0.225 4.299 4.527 -0.005 0.000 0.299 108 F C 2.585 178.374 175.800 -0.019 0.000 1.090 108 F CA 0.172 58.165 58.000 -0.011 0.000 1.392 108 F CB 0.034 39.059 39.000 0.042 0.000 1.053 108 F HN 0.217 nan 8.300 nan 0.000 0.521 109 Q N 0.667 120.561 119.800 0.157 0.000 2.172 109 Q HA -0.089 4.248 4.340 -0.006 0.000 0.200 109 Q C 2.147 178.173 176.000 0.042 0.000 0.964 109 Q CA 0.953 56.804 55.803 0.081 0.000 0.855 109 Q CB -0.129 28.640 28.738 0.051 0.000 0.918 109 Q HN 0.449 nan 8.270 nan 0.000 0.444 110 L N -0.302 120.936 121.223 0.025 0.000 2.156 110 L HA -0.014 4.322 4.340 -0.006 0.000 0.208 110 L C 0.319 177.182 176.870 -0.012 0.000 1.095 110 L CA 0.001 54.837 54.840 -0.006 0.000 0.770 110 L CB -0.146 41.892 42.059 -0.034 0.000 0.914 110 L HN 0.189 nan 8.230 nan 0.000 0.439 111 L N 2.530 123.753 121.223 0.001 0.000 2.628 111 L HA 0.006 4.343 4.340 -0.006 0.000 0.274 111 L C -1.676 175.180 176.870 -0.024 0.000 1.209 111 L CA -1.223 53.611 54.840 -0.009 0.000 0.930 111 L CB -0.238 41.825 42.059 0.005 0.000 1.183 111 L HN -0.035 nan 8.230 nan 0.000 0.492 112 P HA 0.146 nan 4.420 nan 0.000 0.269 112 P C -2.518 174.729 177.300 -0.088 0.000 1.215 112 P CA -1.228 61.837 63.100 -0.058 0.000 0.780 112 P CB -0.169 31.493 31.700 -0.063 0.000 0.898 113 P HA 0.106 nan 4.420 nan 0.000 0.272 113 P C -0.057 177.179 177.300 -0.106 0.000 1.240 113 P CA -0.258 62.800 63.100 -0.070 0.000 0.791 113 P CB 0.691 32.365 31.700 -0.044 0.000 0.978 114 L N 1.996 123.164 121.223 -0.092 0.000 2.397 114 L HA 0.146 4.483 4.340 -0.006 0.000 0.271 114 L C 0.355 177.172 176.870 -0.088 0.000 1.148 114 L CA -0.481 54.291 54.840 -0.114 0.000 0.825 114 L CB 1.373 43.399 42.059 -0.054 0.000 1.117 114 L HN 0.105 nan 8.230 nan 0.000 0.456 115 V N 5.133 124.979 119.914 -0.113 0.000 2.720 115 V HA -0.067 4.050 4.120 -0.006 0.000 0.307 115 V C 1.108 177.173 176.094 -0.049 0.000 1.071 115 V CA 0.779 63.030 62.300 -0.081 0.000 1.199 115 V CB 1.392 33.159 31.823 -0.092 0.000 0.900 115 V HN 1.105 nan 8.190 nan 0.000 0.494 116 S N 5.297 120.976 115.700 -0.035 0.000 2.307 116 S HA 0.284 4.751 4.470 -0.006 0.000 0.252 116 S C 0.491 175.081 174.600 -0.016 0.000 1.204 116 S CA -0.141 58.047 58.200 -0.020 0.000 1.018 116 S CB 0.004 63.194 63.200 -0.016 0.000 1.077 116 S HN 0.812 nan 8.310 nan 0.000 0.454 128 G N 1.229 110.058 108.800 0.049 0.000 5.206 128 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.328 128 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.328 128 G C 0.316 175.219 174.900 0.005 0.000 1.382 128 G CA 0.983 46.098 45.100 0.025 0.000 0.994 128 G HN 0.647 nan 8.290 nan 0.000 0.800 129 N N 0.659 119.350 118.700 -0.014 0.000 2.467 129 N HA 0.497 5.234 4.740 -0.006 0.000 0.262 129 N C 0.246 175.707 175.510 -0.082 0.000 1.234 129 N CA -0.315 52.706 53.050 -0.049 0.000 0.952 129 N CB 0.426 38.885 38.487 -0.047 0.000 1.158 129 N HN 0.545 nan 8.380 nan 0.000 0.463 130 R N 0.485 120.887 120.500 -0.163 0.000 2.637 130 R HA 0.336 4.672 4.340 -0.006 0.000 0.291 130 R C -1.098 174.984 176.300 -0.363 0.000 0.963 130 R CA -0.410 55.486 56.100 -0.339 0.000 0.901 130 R CB 1.072 31.085 30.300 -0.478 0.000 1.160 130 R HN 0.776 nan 8.270 nan 0.000 0.457 131 S N 2.771 118.225 115.700 -0.409 0.000 2.665 131 S HA 0.270 4.736 4.470 -0.006 0.000 0.235 131 S C -1.119 173.354 174.600 -0.211 0.000 1.084 131 S CA -0.720 57.321 58.200 -0.265 0.000 1.151 131 S CB -0.266 62.855 63.200 -0.130 0.000 1.151 131 S HN 0.574 nan 8.310 nan 0.000 0.461 132 Y N -2.551 117.598 120.300 -0.252 0.000 2.592 132 Y HA 0.811 5.357 4.550 -0.008 0.000 0.334 132 Y C -1.214 174.513 175.900 -0.288 0.000 1.136 132 Y CA -2.361 55.570 58.100 -0.282 0.000 1.042 132 Y CB 0.059 38.456 38.460 -0.105 0.000 1.325 132 Y HN -0.021 nan 8.280 nan 0.000 0.457 133 F N 2.165 122.235 119.950 0.199 0.000 2.450 133 F HA 0.548 5.078 4.527 0.006 0.000 0.339 133 F C 0.667 176.572 175.800 0.175 0.000 1.146 133 F CA -0.705 57.356 58.000 0.100 0.000 1.267 133 F CB 0.988 40.010 39.000 0.036 0.000 1.178 133 F HN 0.545 nan 8.300 nan 0.000 0.585 134 V N -0.715 119.390 119.914 0.317 0.000 3.001 134 V HA 1.025 5.141 4.120 -0.006 0.000 0.314 134 V C -0.845 175.373 176.094 0.206 0.000 1.099 134 V CA -1.062 61.423 62.300 0.309 0.000 0.989 134 V CB 1.419 33.461 31.823 0.365 0.000 1.040 134 V HN 1.217 nan 8.190 nan 0.000 0.434 135 A N 1.336 124.362 122.820 0.343 0.000 2.582 135 A HA 0.890 5.207 4.320 -0.006 0.000 0.297 135 A C -0.326 177.647 177.584 0.647 0.000 1.059 135 A CA -0.092 52.175 52.037 0.384 0.000 0.705 135 A CB 1.254 20.570 19.000 0.527 0.000 1.279 135 A HN 2.129 nan 8.150 nan 0.000 0.404 136 G N -0.082 109.064 108.800 0.576 0.000 2.416 136 G HA2 0.609 4.565 3.960 -0.006 0.000 0.329 136 G HA3 0.609 4.565 3.960 -0.006 0.000 0.329 136 G C -1.156 173.827 174.900 0.139 0.000 1.173 136 G CA -0.553 44.886 45.100 0.565 0.000 0.929 136 G HN 1.194 nan 8.290 nan 0.000 0.475 137 V N 3.940 123.928 119.914 0.123 0.000 2.409 137 V HA 0.412 4.529 4.120 -0.006 0.000 0.290 137 V C -2.272 173.816 176.094 -0.009 0.000 1.017 137 V CA -1.530 60.776 62.300 0.010 0.000 0.841 137 V CB 2.188 34.029 31.823 0.031 0.000 1.003 137 V HN 0.665 nan 8.190 nan 0.000 0.426 138 P HA 0.681 nan 4.420 nan 0.000 0.293 138 P C -0.005 177.283 177.300 -0.020 0.000 1.300 138 P CA 0.091 63.191 63.100 -0.000 0.000 0.792 138 P CB 1.663 33.327 31.700 -0.059 0.000 0.925 139 G N 0.851 109.659 108.800 0.013 0.000 2.350 139 G HA2 0.200 4.157 3.960 -0.006 0.000 0.305 139 G HA3 0.200 4.157 3.960 -0.006 0.000 0.305 139 G C -1.152 173.709 174.900 -0.065 0.000 1.479 139 G CA -0.690 44.388 45.100 -0.038 0.000 0.949 139 G HN 0.456 nan 8.290 nan 0.000 0.651 140 S N -0.457 115.185 115.700 -0.095 0.000 2.533 140 S HA 0.412 4.878 4.470 -0.006 0.000 0.282 140 S C 1.431 175.959 174.600 -0.120 0.000 1.304 140 S CA 0.221 58.307 58.200 -0.188 0.000 1.063 140 S CB -0.110 63.037 63.200 -0.088 0.000 0.881 140 S HN 1.506 nan 8.310 nan 0.000 0.493 141 F N 4.103 123.998 119.950 -0.093 0.000 2.802 141 F HA 0.302 4.825 4.527 -0.007 0.000 0.300 141 F C 0.436 176.218 175.800 -0.030 0.000 1.168 141 F CA -0.607 57.349 58.000 -0.072 0.000 1.433 141 F CB -1.166 37.831 39.000 -0.005 0.000 1.115 141 F HN 0.562 nan 8.300 nan 0.000 0.582 142 Y N 2.674 123.185 120.300 0.351 0.000 2.465 142 Y HA 0.254 4.801 4.550 -0.006 0.000 0.311 142 Y C 0.815 176.789 175.900 0.123 0.000 1.204 142 Y CA -0.637 57.632 58.100 0.281 0.000 1.272 142 Y CB -0.676 37.866 38.460 0.137 0.000 1.083 142 Y HN 0.289 nan 8.280 nan 0.000 0.508 143 R N -2.510 118.103 120.500 0.188 0.000 2.756 143 R HA 0.479 4.815 4.340 -0.006 0.000 0.273 143 R C -0.985 175.320 176.300 0.007 0.000 1.030 143 R CA -1.209 54.936 56.100 0.075 0.000 0.887 143 R CB 0.833 31.163 30.300 0.050 0.000 1.274 143 R HN -0.286 nan 8.270 nan 0.000 0.461 144 R N 0.744 121.228 120.500 -0.026 0.000 2.640 144 R HA 0.113 4.449 4.340 -0.006 0.000 0.270 144 R C 0.258 176.488 176.300 -0.116 0.000 1.024 144 R CA 0.223 56.289 56.100 -0.057 0.000 1.085 144 R CB 0.122 30.396 30.300 -0.044 0.000 0.963 144 R HN 0.681 nan 8.270 nan 0.000 0.426 145 L N 1.345 122.455 121.223 -0.189 0.000 3.076 145 L HA 0.317 4.653 4.340 -0.006 0.000 0.271 145 L C -0.246 176.126 176.870 -0.830 0.000 1.152 145 L CA 0.254 54.791 54.840 -0.506 0.000 0.996 145 L CB 0.415 42.103 42.059 -0.617 0.000 1.453 145 L HN 0.378 nan 8.230 nan 0.000 0.571 146 F N -0.631 119.284 119.950 -0.059 0.000 2.643 146 F HA 0.528 5.049 4.527 -0.010 0.000 0.314 146 F C -2.484 173.280 175.800 -0.059 0.000 1.096 146 F CA -2.345 55.600 58.000 -0.091 0.000 0.953 146 F CB 0.944 39.889 39.000 -0.091 0.000 1.345 146 F HN -0.359 nan 8.300 nan 0.000 0.468 147 P HA 0.214 nan 4.420 nan 0.000 0.272 147 P C -0.854 176.478 177.300 0.054 0.000 1.223 147 P CA -0.307 62.833 63.100 0.066 0.000 0.784 147 P CB 0.482 32.210 31.700 0.046 0.000 0.923 148 A N 3.368 126.198 122.820 0.018 0.000 2.587 148 A HA -0.020 4.297 4.320 -0.006 0.000 0.233 148 A C 0.695 178.261 177.584 -0.030 0.000 1.049 148 A CA 0.142 52.173 52.037 -0.010 0.000 0.754 148 A CB -0.541 18.446 19.000 -0.022 0.000 0.977 148 A HN 0.638 nan 8.150 nan 0.000 0.509 149 R N 0.375 120.833 120.500 -0.069 0.000 3.333 149 R HA -0.165 4.172 4.340 -0.006 0.000 0.256 149 R C 0.703 176.951 176.300 -0.087 0.000 1.010 149 R CA 1.305 57.346 56.100 -0.098 0.000 0.680 149 R CB -2.765 27.493 30.300 -0.069 0.000 1.102 149 R HN 1.214 nan 8.270 nan 0.000 0.440 150 T N -3.943 110.551 114.554 -0.100 0.000 3.043 150 T HA 0.335 4.681 4.350 -0.006 0.000 0.272 150 T C 0.745 175.318 174.700 -0.212 0.000 0.990 150 T CA -0.334 61.699 62.100 -0.113 0.000 0.897 150 T CB 0.561 69.395 68.868 -0.057 0.000 1.111 150 T HN 0.083 nan 8.240 nan 0.000 0.529 151 I N 2.253 122.631 120.570 -0.320 0.000 2.433 151 I HA 0.441 4.607 4.170 -0.006 0.000 0.292 151 I C 0.094 175.901 176.117 -0.517 0.000 1.001 151 I CA -0.807 60.164 61.300 -0.548 0.000 1.119 151 I CB 1.930 39.320 38.000 -1.016 0.000 1.289 151 I HN 0.041 nan 8.210 nan 0.000 0.438 152 D N 3.994 124.057 120.400 -0.562 0.000 2.269 152 D HA 0.023 4.659 4.640 -0.006 0.000 0.220 152 D C -0.212 175.922 176.300 -0.276 0.000 0.962 152 D CA 1.453 55.162 54.000 -0.485 0.000 0.884 152 D CB 0.757 40.936 40.800 -1.035 0.000 1.023 152 D HN 0.323 nan 8.370 nan 0.000 0.484 153 F N 0.814 120.465 119.950 -0.498 0.000 2.562 153 F HA 0.344 4.867 4.527 -0.007 0.000 0.319 153 F C -1.515 174.129 175.800 -0.260 0.000 1.154 153 F CA -0.947 56.921 58.000 -0.220 0.000 0.931 153 F CB 1.137 40.130 39.000 -0.011 0.000 1.198 153 F HN -0.363 nan 8.300 nan 0.000 0.444 154 F N 5.761 125.407 119.950 -0.508 0.000 2.420 154 F HA 0.354 4.877 4.527 -0.007 0.000 0.342 154 F C 0.054 175.567 175.800 -0.477 0.000 1.113 154 F CA -0.472 57.330 58.000 -0.330 0.000 1.059 154 F CB 0.868 39.715 39.000 -0.254 0.000 1.128 154 F HN 0.427 nan 8.300 nan 0.000 0.475 155 H N 1.877 120.994 119.070 0.077 0.000 2.572 155 H HA 0.612 5.165 4.556 -0.006 0.000 0.359 155 H C -1.482 173.951 175.328 0.175 0.000 1.134 155 H CA -0.387 55.780 56.048 0.198 0.000 1.187 155 H CB 2.120 32.150 29.762 0.445 0.000 1.597 155 H HN 0.568 nan 8.280 nan 0.000 0.524 156 S N 2.424 118.078 115.700 -0.078 0.000 2.546 156 S HA 0.758 5.225 4.470 -0.006 0.000 0.272 156 S C -1.685 172.770 174.600 -0.243 0.000 1.140 156 S CA -0.172 58.003 58.200 -0.042 0.000 0.920 156 S CB 0.912 63.989 63.200 -0.204 0.000 1.083 156 S HN 0.926 nan 8.310 nan 0.000 0.476 157 A N 2.691 125.473 122.820 -0.064 0.000 2.408 157 A HA 0.742 5.059 4.320 -0.006 0.000 0.295 157 A C -0.711 176.757 177.584 -0.194 0.000 1.040 157 A CA -0.618 51.248 52.037 -0.285 0.000 0.707 157 A CB 0.034 19.036 19.000 0.002 0.000 1.235 157 A HN 1.347 nan 8.150 nan 0.000 0.418 158 F N 1.404 121.276 119.950 -0.131 0.000 2.866 158 F HA -0.247 4.276 4.527 -0.006 0.000 0.254 158 F C 1.122 176.809 175.800 -0.188 0.000 1.009 158 F CA 1.280 59.130 58.000 -0.251 0.000 0.907 158 F CB -2.201 36.721 39.000 -0.129 0.000 0.859 158 F HN 0.485 nan 8.300 nan 0.000 0.842 159 S N -1.824 113.823 115.700 -0.089 0.000 2.761 159 S HA 0.163 4.629 4.470 -0.006 0.000 0.273 159 S C 1.189 175.975 174.600 0.311 0.000 1.073 159 S CA -0.343 58.011 58.200 0.256 0.000 1.048 159 S CB 0.142 63.534 63.200 0.320 0.000 0.955 159 S HN 0.230 nan 8.310 nan 0.000 0.500 160 L N 3.518 124.760 121.223 0.032 0.000 2.450 160 L HA -0.005 4.332 4.340 -0.006 0.000 0.224 160 L C 1.888 179.036 176.870 0.464 0.000 1.149 160 L CA 1.684 56.600 54.840 0.127 0.000 0.816 160 L CB -1.437 40.573 42.059 -0.081 0.000 0.932 160 L HN 0.660 nan 8.230 nan 0.000 0.449 161 H N -5.653 113.630 119.070 0.355 0.000 2.539 161 H HA -0.028 4.525 4.556 -0.006 0.000 0.267 161 H C 0.014 175.426 175.328 0.140 0.000 0.982 161 H CA -0.603 55.599 56.048 0.257 0.000 1.146 161 H CB -0.191 29.605 29.762 0.056 0.000 1.382 161 H HN 0.206 nan 8.280 nan 0.000 0.577 162 W N 2.716 124.415 121.300 0.665 0.000 2.416 162 W HA 0.333 4.990 4.660 -0.005 0.000 0.318 162 W C -0.269 176.449 176.519 0.332 0.000 1.150 162 W CA -0.812 56.781 57.345 0.414 0.000 1.392 162 W CB 0.585 30.257 29.460 0.354 0.000 1.311 162 W HN 0.036 nan 8.180 nan 0.000 0.436 163 L N 3.130 124.582 121.223 0.382 0.000 2.506 163 L HA -0.085 4.252 4.340 -0.006 0.000 0.281 163 L C 1.805 178.755 176.870 0.133 0.000 1.228 163 L CA 0.249 55.175 54.840 0.143 0.000 0.850 163 L CB 0.574 42.597 42.059 -0.060 0.000 1.110 163 L HN 0.612 nan 8.230 nan 0.000 0.496 164 S N 1.218 116.860 115.700 -0.096 0.000 2.474 164 S HA -0.077 4.389 4.470 -0.006 0.000 0.235 164 S C 0.346 174.929 174.600 -0.030 0.000 0.997 164 S CA 0.559 58.730 58.200 -0.049 0.000 0.949 164 S CB -0.176 62.861 63.200 -0.272 0.000 0.766 164 S HN 0.779 nan 8.310 nan 0.000 0.517 165 Q N -1.344 118.415 119.800 -0.069 0.000 2.791 165 Q HA 0.510 4.847 4.340 -0.006 0.000 0.280 165 Q C -1.626 174.294 176.000 -0.134 0.000 0.928 165 Q CA -1.158 54.602 55.803 -0.071 0.000 0.819 165 Q CB 1.054 29.750 28.738 -0.072 0.000 1.552 165 Q HN -0.027 nan 8.270 nan 0.000 0.410 166 V N 1.481 121.319 119.914 -0.127 0.000 2.673 166 V HA 0.229 4.346 4.120 -0.006 0.000 0.303 166 V C -2.051 173.942 176.094 -0.168 0.000 1.046 166 V CA -0.891 61.300 62.300 -0.183 0.000 1.126 166 V CB -0.053 31.697 31.823 -0.122 0.000 0.934 166 V HN 0.669 nan 8.190 nan 0.000 0.487 167 P HA 0.094 nan 4.420 nan 0.000 0.267 167 P C 0.959 178.226 177.300 -0.055 0.000 1.205 167 P CA -0.217 62.799 63.100 -0.140 0.000 0.765 167 P CB 0.482 32.099 31.700 -0.139 0.000 0.828 168 E N 2.033 122.209 120.200 -0.041 0.000 2.114 168 E HA -0.283 4.064 4.350 -0.006 0.000 0.199 168 E C 1.597 178.211 176.600 0.024 0.000 1.008 168 E CA 2.063 58.459 56.400 -0.007 0.000 0.810 168 E CB -1.145 28.547 29.700 -0.012 0.000 0.739 168 E HN 0.436 nan 8.360 nan 0.000 0.456 169 S N 1.099 116.810 115.700 0.019 0.000 2.382 169 S HA -0.123 4.344 4.470 -0.006 0.000 0.228 169 S C 2.227 176.881 174.600 0.089 0.000 1.027 169 S CA 1.649 59.874 58.200 0.042 0.000 0.991 169 S CB -0.445 62.768 63.200 0.022 0.000 0.823 169 S HN 0.376 nan 8.310 nan 0.000 0.469 170 V N 0.813 120.775 119.914 0.081 0.000 3.461 170 V HA 0.179 4.295 4.120 -0.006 0.000 0.267 170 V C 1.721 177.894 176.094 0.130 0.000 1.186 170 V CA 1.483 63.839 62.300 0.093 0.000 1.154 170 V CB -1.067 30.800 31.823 0.074 0.000 0.802 170 V HN 0.715 nan 8.190 nan 0.000 0.474 171 T N -3.173 111.477 114.554 0.160 0.000 3.069 171 T HA 0.197 4.544 4.350 -0.006 0.000 0.252 171 T C 0.360 175.217 174.700 0.260 0.000 1.053 171 T CA 0.330 62.562 62.100 0.220 0.000 0.964 171 T CB -0.110 68.820 68.868 0.104 0.000 1.005 171 T HN 0.490 nan 8.240 nan 0.000 0.532 172 D N 0.991 121.524 120.400 0.223 0.000 2.412 172 D HA 0.354 4.990 4.640 -0.006 0.000 0.224 172 D C 1.119 177.365 176.300 -0.091 0.000 1.093 172 D CA -0.736 53.303 54.000 0.065 0.000 0.850 172 D CB 1.283 42.106 40.800 0.039 0.000 1.046 172 D HN -0.170 nan 8.370 nan 0.000 0.507 173 R N 2.282 122.533 120.500 -0.415 0.000 2.170 173 R HA -0.096 4.241 4.340 -0.006 0.000 0.242 173 R C 1.456 177.490 176.300 -0.444 0.000 1.145 173 R CA 1.416 56.978 56.100 -0.897 0.000 0.984 173 R CB 0.034 29.975 30.300 -0.598 0.000 0.869 173 R HN 0.375 nan 8.270 nan 0.000 0.455 174 R N -1.044 119.332 120.500 -0.208 0.000 2.280 174 R HA 0.192 4.529 4.340 -0.006 0.000 0.195 174 R C 0.624 176.896 176.300 -0.047 0.000 0.935 174 R CA 0.112 56.148 56.100 -0.107 0.000 1.033 174 R CB 0.340 30.595 30.300 -0.075 0.000 0.964 174 R HN -0.038 nan 8.270 nan 0.000 0.489 175 S N -0.227 115.463 115.700 -0.017 0.000 2.603 175 S HA 0.341 4.807 4.470 -0.006 0.000 0.268 175 S C 1.235 175.870 174.600 0.058 0.000 1.317 175 S CA -0.162 58.055 58.200 0.028 0.000 1.012 175 S CB 1.252 64.483 63.200 0.051 0.000 0.926 175 S HN 0.347 nan 8.310 nan 0.000 0.539 176 A N 3.038 125.884 122.820 0.043 0.000 2.168 176 A HA 0.282 4.598 4.320 -0.006 0.000 0.215 176 A C 1.945 179.561 177.584 0.054 0.000 1.152 176 A CA 1.196 53.259 52.037 0.043 0.000 0.716 176 A CB -0.759 18.252 19.000 0.019 0.000 0.794 176 A HN 1.030 nan 8.150 nan 0.000 0.465 177 A N -1.824 121.035 122.820 0.064 0.000 2.208 177 A HA 0.211 4.527 4.320 -0.006 0.000 0.209 177 A C 0.692 178.319 177.584 0.072 0.000 1.161 177 A CA -0.262 51.805 52.037 0.050 0.000 0.782 177 A CB -0.512 18.516 19.000 0.046 0.000 0.816 177 A HN 0.467 nan 8.150 nan 0.000 0.477 178 Y N 2.073 122.366 120.300 -0.011 0.000 2.745 178 Y HA 0.010 4.556 4.550 -0.006 0.000 0.335 178 Y C 0.577 176.463 175.900 -0.023 0.000 1.212 178 Y CA -0.335 57.759 58.100 -0.010 0.000 1.535 178 Y CB 0.109 38.566 38.460 -0.005 0.000 1.220 178 Y HN 0.310 nan 8.280 nan 0.000 0.531 179 N N 6.993 125.444 118.700 -0.415 0.000 2.663 179 N HA 0.048 4.784 4.740 -0.006 0.000 0.250 179 N C -0.670 174.638 175.510 -0.336 0.000 1.129 179 N CA -0.138 52.727 53.050 -0.309 0.000 0.995 179 N CB -0.162 38.154 38.487 -0.286 0.000 1.324 179 N HN 0.681 nan 8.380 nan 0.000 0.512 180 R N 1.506 121.917 120.500 -0.148 0.000 2.267 180 R HA 0.292 4.629 4.340 -0.006 0.000 0.319 180 R C 0.823 177.093 176.300 -0.050 0.000 1.067 180 R CA 0.621 56.696 56.100 -0.042 0.000 0.936 180 R CB 0.220 30.579 30.300 0.099 0.000 1.006 180 R HN 0.631 nan 8.270 nan 0.000 0.452 181 G N 3.492 112.263 108.800 -0.050 0.000 2.198 181 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.257 181 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.257 181 G C 0.511 175.381 174.900 -0.049 0.000 1.042 181 G CA 0.451 45.531 45.100 -0.034 0.000 0.791 181 G HN 0.722 nan 8.290 nan 0.000 0.502 182 R N -1.899 118.549 120.500 -0.086 0.000 2.551 182 R HA 0.375 4.711 4.340 -0.006 0.000 0.202 182 R C 1.884 178.161 176.300 -0.039 0.000 0.861 182 R CA 0.440 56.506 56.100 -0.056 0.000 1.018 182 R CB 0.574 30.834 30.300 -0.068 0.000 1.435 182 R HN 0.740 nan 8.270 nan 0.000 0.659 183 V N 0.532 120.376 119.914 -0.118 0.000 1.882 183 V HA -0.306 3.810 4.120 -0.006 0.000 0.087 183 V C -0.375 175.814 176.094 0.159 0.000 0.905 183 V CA 2.129 64.374 62.300 -0.092 0.000 1.683 183 V CB -1.171 30.487 31.823 -0.276 0.000 1.625 183 V HN 0.363 nan 8.190 nan 0.000 0.903 184 F N -1.775 118.129 119.950 -0.078 0.000 2.770 184 F HA 0.571 5.094 4.527 -0.006 0.000 0.313 184 F C 0.326 176.023 175.800 -0.171 0.000 1.154 184 F CA -0.655 57.285 58.000 -0.099 0.000 0.923 184 F CB 1.085 40.109 39.000 0.041 0.000 1.301 184 F HN -0.084 nan 8.300 nan 0.000 0.449 185 I N 0.301 120.094 120.570 -1.294 0.000 3.578 185 I HA 0.086 4.252 4.170 -0.006 0.000 0.295 185 I C 1.898 177.657 176.117 -0.597 0.000 1.280 185 I CA 0.813 61.542 61.300 -0.951 0.000 1.347 185 I CB -0.655 36.648 38.000 -1.162 0.000 1.051 185 I HN 0.775 nan 8.210 nan 0.000 0.460 186 H N 2.072 120.777 119.070 -0.607 0.000 2.251 186 H HA -0.166 4.386 4.556 -0.006 0.000 0.294 186 H C 2.154 177.412 175.328 -0.117 0.000 1.078 186 H CA 1.929 57.880 56.048 -0.161 0.000 1.246 186 H CB -0.375 29.492 29.762 0.175 0.000 1.358 186 H HN 0.446 nan 8.280 nan 0.000 0.488 187 G N 0.682 109.378 108.800 -0.173 0.000 2.907 187 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.235 187 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.235 187 G C 0.247 175.013 174.900 -0.223 0.000 1.198 187 G CA 1.982 46.946 45.100 -0.228 0.000 0.766 187 G HN 0.850 nan 8.290 nan 0.000 0.763 188 A N -3.671 119.042 122.820 -0.179 0.000 2.540 188 A HA 0.766 5.082 4.320 -0.006 0.000 0.291 188 A C 0.065 177.564 177.584 -0.142 0.000 1.083 188 A CA 0.426 52.375 52.037 -0.147 0.000 0.650 188 A CB 0.580 19.512 19.000 -0.114 0.000 1.292 188 A HN 2.446 nan 8.150 nan 0.000 0.435 189 G N 0.278 109.012 108.800 -0.110 0.000 2.768 189 G HA2 0.154 4.111 3.960 -0.006 0.000 0.666 189 G HA3 0.154 4.111 3.960 -0.006 0.000 0.666 189 G C 0.231 175.082 174.900 -0.081 0.000 1.162 189 G CA 0.561 45.607 45.100 -0.090 0.000 1.226 189 G HN 1.108 nan 8.290 nan 0.000 0.535 190 E N 1.139 121.304 120.200 -0.057 0.000 2.130 190 E HA -0.165 4.182 4.350 -0.006 0.000 0.196 190 E C 2.106 178.686 176.600 -0.034 0.000 0.998 190 E CA 1.628 58.003 56.400 -0.043 0.000 0.806 190 E CB 0.003 29.684 29.700 -0.031 0.000 0.738 190 E HN 0.751 nan 8.360 nan 0.000 0.459 191 K N -0.540 119.843 120.400 -0.028 0.000 2.217 191 K HA -0.039 4.277 4.320 -0.006 0.000 0.202 191 K C 2.156 178.747 176.600 -0.015 0.000 1.051 191 K CA 1.441 57.718 56.287 -0.015 0.000 0.952 191 K CB 0.039 32.536 32.500 -0.005 0.000 0.736 191 K HN 0.125 nan 8.250 nan 0.000 0.453 192 T N 0.396 114.925 114.554 -0.041 0.000 2.851 192 T HA -0.110 4.237 4.350 -0.006 0.000 0.262 192 T C 2.136 176.785 174.700 -0.085 0.000 1.043 192 T CA 1.783 63.844 62.100 -0.065 0.000 1.140 192 T CB -0.304 68.483 68.868 -0.135 0.000 0.872 192 T HN 0.442 nan 8.240 nan 0.000 0.446 193 T N 1.448 115.937 114.554 -0.108 0.000 2.777 193 T HA -0.134 4.213 4.350 -0.006 0.000 0.266 193 T C 2.274 176.978 174.700 0.006 0.000 1.040 193 T CA 1.759 63.805 62.100 -0.090 0.000 1.141 193 T CB -1.120 67.699 68.868 -0.082 0.000 0.868 193 T HN 0.526 nan 8.240 nan 0.000 0.444 194 T N -0.131 114.420 114.554 -0.004 0.000 3.035 194 T HA 0.330 4.676 4.350 -0.006 0.000 0.268 194 T C 2.224 176.916 174.700 -0.013 0.000 1.109 194 T CA 0.760 62.856 62.100 -0.006 0.000 1.119 194 T CB -0.618 68.245 68.868 -0.008 0.000 0.900 194 T HN 0.503 nan 8.240 nan 0.000 0.503 195 A N 0.493 123.325 122.820 0.020 0.000 1.898 195 A HA 0.073 4.389 4.320 -0.006 0.000 0.216 195 A C 2.100 179.696 177.584 0.019 0.000 1.181 195 A CA 1.058 53.112 52.037 0.029 0.000 0.620 195 A CB -1.134 17.906 19.000 0.068 0.000 0.819 195 A HN 0.495 nan 8.150 nan 0.000 0.442 196 Y N 0.370 120.573 120.300 -0.160 0.000 2.070 196 Y HA -0.235 4.311 4.550 -0.005 0.000 0.280 196 Y C 2.486 178.072 175.900 -0.524 0.000 1.148 196 Y CA 1.896 59.859 58.100 -0.228 0.000 1.125 196 Y CB -0.420 37.982 38.460 -0.097 0.000 0.975 196 Y HN 0.363 nan 8.280 nan 0.000 0.492 197 K N 0.585 120.646 120.400 -0.566 0.000 2.059 197 K HA -0.272 4.044 4.320 -0.006 0.000 0.212 197 K C 2.136 178.546 176.600 -0.318 0.000 1.050 197 K CA 2.007 57.813 56.287 -0.802 0.000 0.927 197 K CB -0.237 32.075 32.500 -0.314 0.000 0.714 197 K HN 0.286 nan 8.250 nan 0.000 0.447 198 R N 0.204 120.595 120.500 -0.181 0.000 2.091 198 R HA -0.182 4.154 4.340 -0.006 0.000 0.238 198 R C 2.605 178.821 176.300 -0.141 0.000 1.136 198 R CA 1.858 57.888 56.100 -0.117 0.000 0.959 198 R CB -0.346 29.903 30.300 -0.085 0.000 0.856 198 R HN 0.296 nan 8.270 nan 0.000 0.437 199 Q N 0.450 120.144 119.800 -0.177 0.000 2.084 199 Q HA -0.176 4.161 4.340 -0.006 0.000 0.202 199 Q C 1.704 177.589 176.000 -0.192 0.000 0.978 199 Q CA 1.630 57.312 55.803 -0.202 0.000 0.844 199 Q CB -0.369 28.212 28.738 -0.260 0.000 0.898 199 Q HN 0.298 nan 8.270 nan 0.000 0.426 200 F N 0.849 120.597 119.950 -0.337 0.000 2.026 200 F HA -0.252 4.272 4.527 -0.005 0.000 0.296 200 F C 2.046 177.741 175.800 -0.176 0.000 1.133 200 F CA 2.218 60.079 58.000 -0.231 0.000 1.188 200 F CB -0.497 38.353 39.000 -0.249 0.000 0.968 200 F HN 0.161 nan 8.300 nan 0.000 0.476 201 Q N 0.065 119.790 119.800 -0.125 0.000 2.197 201 Q HA -0.218 4.119 4.340 -0.006 0.000 0.207 201 Q C 2.359 178.222 176.000 -0.228 0.000 0.984 201 Q CA 1.472 57.158 55.803 -0.195 0.000 0.869 201 Q CB -0.540 28.177 28.738 -0.034 0.000 0.906 201 Q HN 0.597 nan 8.270 nan 0.000 0.426 202 A N 1.108 123.806 122.820 -0.203 0.000 1.929 202 A HA -0.179 4.138 4.320 -0.006 0.000 0.216 202 A C 1.546 178.999 177.584 -0.219 0.000 1.176 202 A CA 1.473 53.405 52.037 -0.175 0.000 0.628 202 A CB -0.200 18.711 19.000 -0.149 0.000 0.816 202 A HN 0.196 nan 8.150 nan 0.000 0.444 203 D N -0.286 119.902 120.400 -0.354 0.000 2.084 203 D HA -0.118 4.519 4.640 -0.006 0.000 0.196 203 D C 1.775 177.946 176.300 -0.216 0.000 0.985 203 D CA 1.043 54.723 54.000 -0.533 0.000 0.826 203 D CB -0.464 39.755 40.800 -0.969 0.000 0.978 203 D HN 0.268 nan 8.370 nan 0.000 0.456 204 L N 0.632 121.638 121.223 -0.362 0.000 2.191 204 L HA -0.056 4.281 4.340 -0.006 0.000 0.212 204 L C 1.959 178.778 176.870 -0.085 0.000 1.103 204 L CA 1.204 55.864 54.840 -0.300 0.000 0.769 204 L CB -0.724 40.867 42.059 -0.779 0.000 0.908 204 L HN -0.037 nan 8.230 nan 0.000 0.438 205 A N -1.218 121.539 122.820 -0.104 0.000 1.872 205 A HA -0.147 4.170 4.320 -0.006 0.000 0.214 205 A C 2.231 179.832 177.584 0.028 0.000 1.187 205 A CA 1.272 53.284 52.037 -0.041 0.000 0.614 205 A CB -0.517 18.444 19.000 -0.064 0.000 0.826 205 A HN 0.388 nan 8.150 nan 0.000 0.442 206 E N -0.634 119.594 120.200 0.047 0.000 2.051 206 E HA -0.164 4.183 4.350 -0.006 0.000 0.192 206 E C 1.625 178.317 176.600 0.152 0.000 0.991 206 E CA 1.381 57.833 56.400 0.086 0.000 0.799 206 E CB -0.466 29.289 29.700 0.091 0.000 0.748 206 E HN 0.580 nan 8.360 nan 0.000 0.449 207 F N 0.420 120.430 119.950 0.099 0.000 2.095 207 F HA -0.191 4.332 4.527 -0.006 0.000 0.298 207 F C 1.843 177.599 175.800 -0.073 0.000 1.104 207 F CA 1.464 59.486 58.000 0.037 0.000 1.232 207 F CB -0.261 38.755 39.000 0.027 0.000 0.987 207 F HN 0.023 nan 8.300 nan 0.000 0.475 208 L N -0.123 121.115 121.223 0.026 0.000 2.056 208 L HA -0.191 4.146 4.340 -0.006 0.000 0.207 208 L C 2.761 179.622 176.870 -0.014 0.000 1.078 208 L CA 1.386 56.198 54.840 -0.046 0.000 0.749 208 L CB -0.609 41.513 42.059 0.105 0.000 0.901 208 L HN 0.057 nan 8.230 nan 0.000 0.433 209 R N -0.381 120.115 120.500 -0.007 0.000 2.103 209 R HA -0.212 4.125 4.340 -0.006 0.000 0.242 209 R C 2.362 178.620 176.300 -0.069 0.000 1.142 209 R CA 1.548 57.637 56.100 -0.019 0.000 0.960 209 R CB -0.427 29.869 30.300 -0.008 0.000 0.858 209 R HN 0.399 nan 8.270 nan 0.000 0.439 210 A N 1.110 123.860 122.820 -0.117 0.000 1.858 210 A HA -0.174 4.142 4.320 -0.006 0.000 0.216 210 A C 2.057 179.506 177.584 -0.225 0.000 1.190 210 A CA 1.255 53.200 52.037 -0.153 0.000 0.617 210 A CB -0.367 18.535 19.000 -0.163 0.000 0.827 210 A HN 0.151 nan 8.150 nan 0.000 0.443 211 R N -0.292 119.952 120.500 -0.427 0.000 2.091 211 R HA -0.100 4.237 4.340 -0.006 0.000 0.238 211 R C 2.426 178.718 176.300 -0.013 0.000 1.136 211 R CA 1.474 57.292 56.100 -0.469 0.000 0.959 211 R CB -1.395 28.381 30.300 -0.873 0.000 0.856 211 R HN 0.540 nan 8.270 nan 0.000 0.437 212 A N 1.356 124.202 122.820 0.043 0.000 1.908 212 A HA -0.108 4.209 4.320 -0.006 0.000 0.218 212 A C 2.330 179.717 177.584 -0.329 0.000 1.181 212 A CA 1.992 53.874 52.037 -0.257 0.000 0.627 212 A CB -0.546 18.307 19.000 -0.245 0.000 0.818 212 A HN 0.371 nan 8.150 nan 0.000 0.445 213 A N -0.814 121.907 122.820 -0.165 0.000 2.119 213 A HA 0.003 4.320 4.320 -0.006 0.000 0.217 213 A C 1.759 179.279 177.584 -0.106 0.000 1.153 213 A CA 1.357 53.314 52.037 -0.134 0.000 0.692 213 A CB -0.269 18.688 19.000 -0.071 0.000 0.799 213 A HN 0.656 nan 8.150 nan 0.000 0.458 214 E N -0.223 119.953 120.200 -0.039 0.000 2.389 214 E HA 0.105 4.451 4.350 -0.006 0.000 0.199 214 E C 0.196 176.799 176.600 0.005 0.000 0.978 214 E CA 0.117 56.560 56.400 0.073 0.000 0.912 214 E CB 0.250 30.137 29.700 0.312 0.000 0.907 214 E HN 0.487 nan 8.360 nan 0.000 0.494 215 V N 1.627 121.519 119.914 -0.038 0.000 2.843 215 V HA 0.047 4.163 4.120 -0.006 0.000 0.305 215 V C 0.510 176.433 176.094 -0.285 0.000 1.065 215 V CA -0.651 61.544 62.300 -0.175 0.000 1.116 215 V CB 0.476 32.215 31.823 -0.140 0.000 0.968 215 V HN -0.000 nan 8.190 nan 0.000 0.487 216 K N 2.337 122.618 120.400 -0.198 0.000 2.276 216 K HA 0.212 4.528 4.320 -0.006 0.000 0.259 216 K C 1.161 177.745 176.600 -0.025 0.000 1.001 216 K CA -0.381 55.836 56.287 -0.117 0.000 0.927 216 K CB 0.744 33.193 32.500 -0.085 0.000 0.969 216 K HN 0.531 nan 8.250 nan 0.000 0.490 217 R N 0.713 121.252 120.500 0.066 0.000 2.112 217 R HA -0.163 4.173 4.340 -0.006 0.000 0.242 217 R C 1.607 177.992 176.300 0.141 0.000 1.137 217 R CA 2.184 58.413 56.100 0.214 0.000 0.944 217 R CB -0.551 29.828 30.300 0.130 0.000 0.857 217 R HN 0.842 nan 8.270 nan 0.000 0.435 218 G N -0.885 107.920 108.800 0.008 0.000 3.678 218 G HA2 0.371 4.327 3.960 -0.006 0.000 0.287 218 G HA3 0.371 4.327 3.960 -0.006 0.000 0.287 218 G C -0.062 174.788 174.900 -0.084 0.000 1.280 218 G CA 0.056 45.013 45.100 -0.239 0.000 1.118 218 G HN 0.369 nan 8.290 nan 0.000 0.563 219 G N -1.007 107.820 108.800 0.044 0.000 2.521 219 G HA2 0.778 4.734 3.960 -0.006 0.000 0.323 219 G HA3 0.778 4.734 3.960 -0.006 0.000 0.323 219 G C -0.684 174.324 174.900 0.180 0.000 1.211 219 G CA -0.085 45.072 45.100 0.095 0.000 0.979 219 G HN 0.680 nan 8.290 nan 0.000 0.490 220 A N -0.286 122.649 122.820 0.192 0.000 2.566 220 A HA 0.826 5.143 4.320 -0.006 0.000 0.292 220 A C -0.873 176.690 177.584 -0.034 0.000 1.112 220 A CA -0.655 51.499 52.037 0.195 0.000 0.707 220 A CB 1.832 21.003 19.000 0.284 0.000 1.302 220 A HN 0.645 nan 8.150 nan 0.000 0.409 221 M N 1.351 120.910 119.600 -0.067 0.000 2.263 221 M HA 0.437 4.913 4.480 -0.006 0.000 0.295 221 M C -1.970 174.247 176.300 -0.138 0.000 1.028 221 M CA -0.358 54.789 55.300 -0.255 0.000 0.921 221 M CB 1.631 34.042 32.600 -0.316 0.000 1.601 221 M HN 0.719 nan 8.290 nan 0.000 0.440 222 F N 6.007 125.748 119.950 -0.349 0.000 2.361 222 F HA 0.576 5.099 4.527 -0.006 0.000 0.364 222 F C -1.497 174.165 175.800 -0.230 0.000 1.120 222 F CA -0.445 57.468 58.000 -0.145 0.000 1.102 222 F CB 0.545 39.596 39.000 0.086 0.000 1.183 222 F HN 0.385 nan 8.300 nan 0.000 0.476 223 L N 7.292 128.160 121.223 -0.592 0.000 2.329 223 L HA 0.741 5.078 4.340 -0.006 0.000 0.279 223 L C -0.968 175.477 176.870 -0.708 0.000 1.014 223 L CA -1.223 53.315 54.840 -0.503 0.000 0.814 223 L CB 1.814 43.765 42.059 -0.181 0.000 1.257 223 L HN 0.394 nan 8.230 nan 0.000 0.424 224 V N 3.625 123.175 119.914 -0.607 0.000 2.532 224 V HA 0.604 4.720 4.120 -0.006 0.000 0.294 224 V C -0.480 175.225 176.094 -0.649 0.000 1.036 224 V CA -0.380 61.548 62.300 -0.620 0.000 0.876 224 V CB 1.381 32.816 31.823 -0.647 0.000 1.012 224 V HN 1.043 nan 8.190 nan 0.000 0.432 225 C N 5.743 124.798 119.300 -0.409 0.000 2.973 225 C HA 0.922 5.378 4.460 -0.006 0.000 0.329 225 C C -0.205 174.764 174.990 -0.034 0.000 1.327 225 C CA -1.053 57.816 59.018 -0.248 0.000 1.632 225 C CB 0.946 28.650 27.740 -0.060 0.000 2.098 225 C HN 1.301 nan 8.230 nan 0.000 0.469 226 L N 1.170 122.517 121.223 0.207 0.000 2.395 226 L HA 0.932 5.268 4.340 -0.006 0.000 0.269 226 L C 0.219 177.213 176.870 0.206 0.000 1.133 226 L CA 0.488 55.525 54.840 0.329 0.000 0.812 226 L CB -0.110 42.228 42.059 0.465 0.000 1.125 226 L HN 1.230 nan 8.230 nan 0.000 0.452 227 G N 1.725 110.631 108.800 0.178 0.000 2.827 227 G HA2 0.822 4.778 3.960 -0.006 0.000 0.296 227 G HA3 0.822 4.778 3.960 -0.006 0.000 0.296 227 G C -1.400 173.512 174.900 0.020 0.000 1.362 227 G CA -0.982 44.139 45.100 0.036 0.000 0.809 227 G HN 0.987 nan 8.290 nan 0.000 0.522 228 R N -2.661 117.767 120.500 -0.119 0.000 2.869 228 R HA 0.745 5.081 4.340 -0.006 0.000 0.263 228 R C 0.373 176.442 176.300 -0.386 0.000 1.066 228 R CA -0.142 55.822 56.100 -0.227 0.000 0.960 228 R CB 1.329 31.499 30.300 -0.215 0.000 1.221 228 R HN 0.550 nan 8.270 nan 0.000 0.474 229 T N -3.492 110.744 114.554 -0.530 0.000 2.969 229 T HA 0.075 4.422 4.350 -0.006 0.000 0.250 229 T C 0.887 175.422 174.700 -0.275 0.000 1.021 229 T CA 0.093 61.892 62.100 -0.503 0.000 1.003 229 T CB 0.129 68.550 68.868 -0.745 0.000 1.040 229 T HN 0.482 nan 8.240 nan 0.000 0.492 230 S N 1.294 116.857 115.700 -0.228 0.000 2.573 230 S HA 0.050 4.516 4.470 -0.006 0.000 0.297 230 S C 1.451 175.985 174.600 -0.110 0.000 1.280 230 S CA -0.232 57.883 58.200 -0.141 0.000 1.061 230 S CB 0.363 63.492 63.200 -0.117 0.000 0.812 230 S HN 0.281 nan 8.310 nan 0.000 0.500 231 V N 2.879 122.748 119.914 -0.076 0.000 2.719 231 V HA 0.063 4.179 4.120 -0.006 0.000 0.252 231 V C 1.123 177.197 176.094 -0.034 0.000 1.065 231 V CA 1.121 63.392 62.300 -0.048 0.000 1.086 231 V CB -0.564 31.238 31.823 -0.035 0.000 0.700 231 V HN 0.807 nan 8.190 nan 0.000 0.467 232 D N 1.174 121.550 120.400 -0.041 0.000 2.317 232 D HA 0.211 4.847 4.640 -0.006 0.000 0.234 232 D C -1.569 174.707 176.300 -0.039 0.000 1.112 232 D CA -2.348 51.633 54.000 -0.032 0.000 0.840 232 D CB 2.163 42.942 40.800 -0.035 0.000 1.078 232 D HN 0.068 nan 8.370 nan 0.000 0.486 233 P HA -0.172 nan 4.420 nan 0.000 0.221 233 P C 1.319 178.577 177.300 -0.069 0.000 1.141 233 P CA 0.887 63.982 63.100 -0.009 0.000 0.794 233 P CB 0.237 32.004 31.700 0.112 0.000 0.764 234 T N -1.113 113.401 114.554 -0.067 0.000 2.915 234 T HA -0.130 4.216 4.350 -0.006 0.000 0.269 234 T C 0.537 175.233 174.700 -0.007 0.000 1.071 234 T CA 0.966 63.014 62.100 -0.087 0.000 1.132 234 T CB -0.769 68.043 68.868 -0.093 0.000 0.878 234 T HN 0.012 nan 8.240 nan 0.000 0.479 235 D N 1.242 121.650 120.400 0.013 0.000 2.467 235 D HA 0.159 4.795 4.640 -0.006 0.000 0.220 235 D C 0.410 176.712 176.300 0.003 0.000 1.103 235 D CA -0.291 53.773 54.000 0.107 0.000 0.886 235 D CB 0.599 41.420 40.800 0.034 0.000 1.025 235 D HN 0.113 nan 8.370 nan 0.000 0.514 236 Q N 2.785 122.590 119.800 0.008 0.000 2.239 236 Q HA 0.208 4.545 4.340 -0.006 0.000 0.219 236 Q C 1.334 177.229 176.000 -0.176 0.000 0.901 236 Q CA 0.071 55.810 55.803 -0.106 0.000 0.949 236 Q CB 0.251 29.003 28.738 0.023 0.000 1.038 236 Q HN 0.794 nan 8.270 nan 0.000 0.458 237 G N 1.110 109.792 108.800 -0.196 0.000 2.698 237 G HA2 -0.457 3.500 3.960 -0.006 0.000 0.337 237 G HA3 -0.457 3.500 3.960 -0.006 0.000 0.337 237 G C 1.044 175.725 174.900 -0.364 0.000 1.286 237 G CA 0.587 45.555 45.100 -0.220 0.000 1.000 237 G HN 0.481 nan 8.290 nan 0.000 0.547 238 G N 0.019 108.518 108.800 -0.501 0.000 2.514 238 G HA2 0.119 4.075 3.960 -0.006 0.000 0.217 238 G HA3 0.119 4.075 3.960 -0.006 0.000 0.217 238 G C 2.219 176.533 174.900 -0.977 0.000 1.198 238 G CA 3.309 47.657 45.100 -1.253 0.000 0.780 238 G HN 1.856 nan 8.290 nan 0.000 0.565 239 A N 0.706 123.341 122.820 -0.309 0.000 2.019 239 A HA 0.172 4.488 4.320 -0.006 0.000 0.219 239 A C 2.658 180.215 177.584 -0.044 0.000 1.164 239 A CA 2.021 54.080 52.037 0.036 0.000 0.644 239 A CB -0.935 18.201 19.000 0.227 0.000 0.805 239 A HN 0.581 nan 8.150 nan 0.000 0.449 240 G N -0.195 108.501 108.800 -0.173 0.000 2.421 240 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.216 240 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.216 240 G C 1.330 175.971 174.900 -0.432 0.000 1.171 240 G CA 1.169 45.982 45.100 -0.478 0.000 0.775 240 G HN 0.403 nan 8.290 nan 0.000 0.543 241 L N 0.155 121.151 121.223 -0.378 0.000 2.395 241 L HA 0.249 4.585 4.340 -0.006 0.000 0.218 241 L C 2.437 179.255 176.870 -0.086 0.000 1.130 241 L CA 0.384 55.122 54.840 -0.171 0.000 0.826 241 L CB -0.037 41.923 42.059 -0.164 0.000 0.941 241 L HN 0.162 nan 8.230 nan 0.000 0.451 242 L N -1.911 119.142 121.223 -0.282 0.000 2.102 242 L HA -0.069 4.267 4.340 -0.006 0.000 0.202 242 L C 1.760 178.338 176.870 -0.487 0.000 1.076 242 L CA 1.622 56.156 54.840 -0.509 0.000 0.761 242 L CB -0.056 41.571 42.059 -0.721 0.000 0.921 242 L HN 0.230 nan 8.230 nan 0.000 0.444 243 F N -1.183 118.633 119.950 -0.224 0.000 2.717 243 F HA 0.253 4.777 4.527 -0.006 0.000 0.295 243 F C 2.025 177.924 175.800 0.165 0.000 1.117 243 F CA 0.498 58.353 58.000 -0.241 0.000 1.361 243 F CB -0.005 38.460 39.000 -0.891 0.000 1.112 243 F HN 0.028 nan 8.300 nan 0.000 0.594 244 G N -0.737 108.264 108.800 0.336 0.000 3.453 244 G HA2 0.214 4.170 3.960 -0.006 0.000 0.263 244 G HA3 0.214 4.170 3.960 -0.006 0.000 0.263 244 G C 0.800 175.878 174.900 0.297 0.000 1.060 244 G CA 0.655 46.022 45.100 0.444 0.000 0.793 244 G HN 0.286 nan 8.290 nan 0.000 0.532 245 T N -1.670 112.993 114.554 0.183 0.000 3.330 245 T HA 0.125 4.472 4.350 -0.006 0.000 0.185 245 T C 1.747 176.423 174.700 -0.041 0.000 0.874 245 T CA 0.088 62.162 62.100 -0.043 0.000 1.268 245 T CB -0.132 68.540 68.868 -0.326 0.000 1.866 245 T HN 0.044 nan 8.240 nan 0.000 0.395 246 H N 0.312 119.462 119.070 0.133 0.000 2.423 246 H HA 0.162 4.714 4.556 -0.006 0.000 0.297 246 H C 2.014 177.452 175.328 0.184 0.000 1.075 246 H CA 0.902 56.988 56.048 0.064 0.000 1.342 246 H CB -0.504 29.169 29.762 -0.149 0.000 1.395 246 H HN 0.326 nan 8.280 nan 0.000 0.530 247 F N 2.717 122.828 119.950 0.268 0.000 2.146 247 F HA -0.188 4.336 4.527 -0.006 0.000 0.298 247 F C 2.625 178.619 175.800 0.324 0.000 1.096 247 F CA 1.723 59.886 58.000 0.271 0.000 1.275 247 F CB -0.044 39.146 39.000 0.316 0.000 1.008 247 F HN 0.188 nan 8.300 nan 0.000 0.480 248 Q N -0.991 118.955 119.800 0.243 0.000 2.331 248 Q HA -0.076 4.260 4.340 -0.006 0.000 0.203 248 Q C 1.272 177.348 176.000 0.127 0.000 0.944 248 Q CA 1.187 57.078 55.803 0.146 0.000 0.892 248 Q CB -0.430 28.415 28.738 0.178 0.000 0.983 248 Q HN 0.251 nan 8.270 nan 0.000 0.482 249 D N 1.889 122.359 120.400 0.117 0.000 2.144 249 D HA -0.084 4.553 4.640 -0.006 0.000 0.199 249 D C 1.918 178.244 176.300 0.042 0.000 0.984 249 D CA 1.614 55.664 54.000 0.083 0.000 0.834 249 D CB -0.167 40.693 40.800 0.099 0.000 0.955 249 D HN 0.446 nan 8.370 nan 0.000 0.465 250 A N -0.152 122.669 122.820 0.001 0.000 1.898 250 A HA -0.147 4.170 4.320 -0.006 0.000 0.216 250 A C 2.088 179.577 177.584 -0.158 0.000 1.181 250 A CA 0.970 52.945 52.037 -0.104 0.000 0.620 250 A CB -1.257 17.635 19.000 -0.180 0.000 0.819 250 A HN 0.314 nan 8.150 nan 0.000 0.442 251 W N -0.196 120.944 121.300 -0.267 0.000 2.387 251 W HA -0.132 4.524 4.660 -0.006 0.000 0.272 251 W C 1.536 177.978 176.519 -0.129 0.000 1.224 251 W CA 1.408 58.605 57.345 -0.246 0.000 1.210 251 W CB -0.004 29.275 29.460 -0.302 0.000 1.125 251 W HN 0.403 nan 8.180 nan 0.000 0.572 252 D N -1.148 119.329 120.400 0.129 0.000 2.333 252 D HA -0.091 4.545 4.640 -0.006 0.000 0.208 252 D C 1.226 177.548 176.300 0.037 0.000 0.984 252 D CA 0.925 54.975 54.000 0.084 0.000 0.873 252 D CB 0.020 40.860 40.800 0.066 0.000 0.935 252 D HN -0.069 nan 8.370 nan 0.000 0.521 253 D N -0.723 119.677 120.400 0.001 0.000 2.367 253 D HA 0.062 4.698 4.640 -0.006 0.000 0.207 253 D C 1.256 177.530 176.300 -0.044 0.000 1.034 253 D CA 0.160 54.146 54.000 -0.023 0.000 0.861 253 D CB 0.414 41.192 40.800 -0.037 0.000 0.943 253 D HN 0.168 nan 8.370 nan 0.000 0.515 254 L N -0.038 121.146 121.223 -0.066 0.000 2.592 254 L HA 0.104 4.441 4.340 -0.006 0.000 0.227 254 L C 1.701 178.560 176.870 -0.018 0.000 1.127 254 L CA 0.433 55.221 54.840 -0.086 0.000 0.884 254 L CB 0.648 42.582 42.059 -0.208 0.000 1.065 254 L HN -0.102 nan 8.230 nan 0.000 0.457 255 V N -1.636 118.294 119.914 0.026 0.000 3.570 255 V HA 0.110 4.227 4.120 -0.006 0.000 0.257 255 V C 2.126 178.237 176.094 0.030 0.000 1.272 255 V CA 0.253 62.582 62.300 0.049 0.000 1.079 255 V CB 0.283 32.160 31.823 0.090 0.000 0.829 255 V HN 0.343 nan 8.190 nan 0.000 0.454 256 R N 0.134 120.645 120.500 0.019 0.000 2.313 256 R HA 0.162 4.499 4.340 -0.006 0.000 0.199 256 R C 1.103 177.404 176.300 0.001 0.000 0.958 256 R CA 0.421 56.527 56.100 0.011 0.000 1.047 256 R CB 0.203 30.509 30.300 0.008 0.000 0.955 256 R HN 0.628 nan 8.270 nan 0.000 0.481 257 E N -2.206 117.992 120.200 -0.003 0.000 3.078 257 E HA 0.389 4.736 4.350 -0.006 0.000 0.233 257 E C 0.176 176.774 176.600 -0.004 0.000 0.746 257 E CA -0.525 55.869 56.400 -0.010 0.000 1.490 257 E CB 0.750 30.435 29.700 -0.024 0.000 1.807 257 E HN 0.225 nan 8.360 nan 0.000 0.463 258 G N -0.847 107.947 108.800 -0.009 0.000 3.039 258 G HA2 0.375 4.332 3.960 -0.006 0.000 0.159 258 G HA3 0.375 4.332 3.960 -0.006 0.000 0.159 258 G C 0.222 175.115 174.900 -0.012 0.000 1.284 258 G CA -0.263 44.834 45.100 -0.004 0.000 0.996 258 G HN 0.573 nan 8.290 nan 0.000 0.592 259 L N -3.037 118.179 121.223 -0.012 0.000 4.733 259 L HA -0.206 4.130 4.340 -0.006 0.000 0.388 259 L C -0.189 176.670 176.870 -0.018 0.000 0.773 259 L CA 0.759 55.585 54.840 -0.022 0.000 2.353 259 L CB -1.685 40.348 42.059 -0.043 0.000 1.139 259 L HN 0.311 nan 8.230 nan 0.000 0.635 260 V N -1.105 118.809 119.914 -0.000 0.000 2.686 260 V HA 0.808 4.925 4.120 -0.006 0.000 0.306 260 V C 0.378 176.512 176.094 0.066 0.000 1.065 260 V CA -0.230 62.094 62.300 0.040 0.000 0.894 260 V CB 1.651 33.503 31.823 0.048 0.000 1.004 260 V HN 0.242 nan 8.190 nan 0.000 0.424 261 A N 3.038 125.907 122.820 0.083 0.000 2.280 261 A HA 0.817 5.133 4.320 -0.006 0.000 0.268 261 A C 1.413 179.060 177.584 0.105 0.000 1.111 261 A CA 0.437 52.522 52.037 0.080 0.000 0.814 261 A CB 0.629 19.671 19.000 0.070 0.000 1.093 261 A HN 1.413 nan 8.150 nan 0.000 0.498 262 A N -0.635 122.238 122.820 0.087 0.000 1.874 262 A HA 0.022 4.339 4.320 -0.006 0.000 0.214 262 A C 1.468 179.115 177.584 0.105 0.000 1.189 262 A CA 1.284 53.375 52.037 0.089 0.000 0.615 262 A CB -0.412 18.629 19.000 0.068 0.000 0.830 262 A HN 0.740 nan 8.150 nan 0.000 0.443 263 E N -0.153 120.113 120.200 0.110 0.000 2.516 263 E HA -0.094 4.252 4.350 -0.006 0.000 0.199 263 E C 1.367 178.071 176.600 0.173 0.000 1.069 263 E CA 0.736 57.222 56.400 0.144 0.000 0.876 263 E CB 0.041 29.812 29.700 0.118 0.000 0.843 263 E HN 0.513 nan 8.360 nan 0.000 0.530 264 K N 1.620 122.119 120.400 0.165 0.000 2.128 264 K HA -0.028 4.289 4.320 -0.006 0.000 0.202 264 K C 2.098 178.842 176.600 0.240 0.000 1.050 264 K CA 0.768 57.188 56.287 0.222 0.000 0.966 264 K CB 0.040 32.659 32.500 0.197 0.000 0.759 264 K HN 0.056 nan 8.250 nan 0.000 0.454 265 R N 0.039 120.618 120.500 0.133 0.000 2.148 265 R HA -0.052 4.284 4.340 -0.006 0.000 0.223 265 R C 0.509 176.707 176.300 -0.171 0.000 1.088 265 R CA 1.741 57.752 56.100 -0.148 0.000 0.985 265 R CB -0.270 30.016 30.300 -0.024 0.000 0.880 265 R HN 0.038 nan 8.270 nan 0.000 0.451 266 D N 0.663 121.044 120.400 -0.032 0.000 2.224 266 D HA -0.036 4.600 4.640 -0.006 0.000 0.205 266 D C 1.741 177.950 176.300 -0.151 0.000 0.965 266 D CA 1.460 55.403 54.000 -0.095 0.000 0.852 266 D CB -0.185 40.656 40.800 0.069 0.000 0.947 266 D HN 0.546 nan 8.370 nan 0.000 0.494 267 G N -0.742 108.106 108.800 0.081 0.000 2.777 267 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.211 267 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.211 267 G C 0.102 174.993 174.900 -0.015 0.000 1.149 267 G CA -0.349 44.846 45.100 0.157 0.000 0.785 267 G HN 0.131 nan 8.290 nan 0.000 0.536 268 F N 1.995 121.752 119.950 -0.321 0.000 2.410 268 F HA 0.545 5.068 4.527 -0.006 0.000 0.349 268 F C -0.704 174.882 175.800 -0.356 0.000 1.117 268 F CA -1.408 56.268 58.000 -0.540 0.000 1.104 268 F CB 1.099 39.677 39.000 -0.703 0.000 1.122 268 F HN -0.163 nan 8.300 nan 0.000 0.483 269 N N 7.394 125.629 118.700 -0.774 0.000 2.519 269 N HA 0.231 4.968 4.740 -0.006 0.000 0.286 269 N C -0.917 174.346 175.510 -0.412 0.000 1.079 269 N CA -0.437 52.360 53.050 -0.421 0.000 0.878 269 N CB 1.952 40.334 38.487 -0.175 0.000 1.375 269 N HN 0.425 nan 8.380 nan 0.000 0.514 270 I N 3.574 124.006 120.570 -0.231 0.000 2.845 270 I HA -0.010 4.156 4.170 -0.006 0.000 0.290 270 I C -1.488 174.645 176.117 0.027 0.000 1.202 270 I CA -0.603 60.598 61.300 -0.165 0.000 1.406 270 I CB -0.134 37.656 38.000 -0.350 0.000 1.383 270 I HN 0.206 nan 8.210 nan 0.000 0.549 271 P HA 0.201 nan 4.420 nan 0.000 0.212 271 P C -0.492 176.833 177.300 0.043 0.000 1.816 271 P CA 0.019 63.127 63.100 0.012 0.000 0.944 271 P CB 0.313 32.042 31.700 0.049 0.000 1.896 272 V N 2.323 122.299 119.914 0.103 0.000 2.638 272 V HA 0.385 4.502 4.120 -0.006 0.000 0.306 272 V C -1.162 175.137 176.094 0.342 0.000 1.052 272 V CA -0.790 61.490 62.300 -0.034 0.000 0.885 272 V CB 2.446 33.936 31.823 -0.555 0.000 0.999 272 V HN 0.189 nan 8.190 nan 0.000 0.424 273 Y N 3.853 124.214 120.300 0.102 0.000 2.346 273 Y HA 0.739 5.285 4.550 -0.006 0.000 0.332 273 Y C -0.001 175.860 175.900 -0.064 0.000 0.985 273 Y CA -0.720 57.435 58.100 0.092 0.000 1.112 273 Y CB 1.715 40.229 38.460 0.090 0.000 1.170 273 Y HN 0.715 nan 8.280 nan 0.000 0.447 274 A N 9.359 131.844 122.820 -0.558 0.000 2.279 274 A HA 0.575 4.891 4.320 -0.006 0.000 0.306 274 A C -2.736 174.339 177.584 -0.847 0.000 1.300 274 A CA -1.643 50.109 52.037 -0.474 0.000 0.925 274 A CB -0.257 18.619 19.000 -0.205 0.000 1.152 274 A HN 0.508 nan 8.150 nan 0.000 0.544 275 P HA 0.276 nan 4.420 nan 0.000 0.276 275 P C 0.023 177.210 177.300 -0.189 0.000 1.252 275 P CA -0.186 62.648 63.100 -0.443 0.000 0.802 275 P CB 1.297 32.789 31.700 -0.347 0.000 1.035 276 S N 0.127 115.783 115.700 -0.073 0.000 2.722 276 S HA 0.310 4.776 4.470 -0.006 0.000 0.292 276 S C 1.551 176.186 174.600 0.058 0.000 1.135 276 S CA -0.845 57.330 58.200 -0.041 0.000 1.003 276 S CB 0.255 63.429 63.200 -0.044 0.000 1.067 276 S HN 0.338 nan 8.310 nan 0.000 0.546 277 L N 0.630 121.873 121.223 0.034 0.000 2.013 277 L HA -0.199 4.138 4.340 -0.006 0.000 0.212 277 L C 3.088 180.045 176.870 0.145 0.000 1.073 277 L CA 1.618 56.507 54.840 0.082 0.000 0.753 277 L CB -0.611 41.474 42.059 0.043 0.000 0.890 277 L HN 0.768 nan 8.230 nan 0.000 0.432 278 Q N 0.135 119.997 119.800 0.104 0.000 1.978 278 Q HA -0.293 4.043 4.340 -0.006 0.000 0.211 278 Q C 1.879 177.979 176.000 0.166 0.000 1.013 278 Q CA 2.406 58.276 55.803 0.112 0.000 0.869 278 Q CB -0.566 28.223 28.738 0.083 0.000 0.953 278 Q HN 0.554 nan 8.270 nan 0.000 0.415 279 D N -0.498 120.017 120.400 0.191 0.000 2.133 279 D HA -0.184 4.453 4.640 -0.006 0.000 0.192 279 D C 1.811 178.324 176.300 0.354 0.000 1.001 279 D CA 1.029 55.188 54.000 0.265 0.000 0.844 279 D CB -0.569 40.409 40.800 0.296 0.000 0.944 279 D HN 0.162 nan 8.370 nan 0.000 0.447 280 F N 1.418 121.515 119.950 0.245 0.000 1.990 280 F HA -0.181 4.342 4.527 -0.006 0.000 0.294 280 F C 2.561 178.447 175.800 0.142 0.000 1.177 280 F CA 1.778 59.923 58.000 0.242 0.000 1.167 280 F CB -0.231 38.874 39.000 0.174 0.000 0.971 280 F HN -0.236 nan 8.300 nan 0.000 0.483 281 K N 0.330 120.982 120.400 0.420 0.000 2.163 281 K HA -0.328 3.988 4.320 -0.006 0.000 0.210 281 K C 1.927 178.611 176.600 0.139 0.000 1.048 281 K CA 2.299 58.736 56.287 0.249 0.000 0.928 281 K CB -0.342 32.272 32.500 0.191 0.000 0.716 281 K HN 0.443 nan 8.250 nan 0.000 0.459 282 E N -0.391 119.882 120.200 0.121 0.000 2.049 282 E HA -0.212 4.135 4.350 -0.006 0.000 0.198 282 E C 1.898 178.524 176.600 0.044 0.000 1.007 282 E CA 1.917 58.363 56.400 0.077 0.000 0.809 282 E CB 0.014 29.760 29.700 0.077 0.000 0.749 282 E HN 0.176 nan 8.360 nan 0.000 0.450 283 V N 0.515 120.436 119.914 0.012 0.000 2.515 283 V HA -0.205 3.912 4.120 -0.006 0.000 0.250 283 V C 2.243 178.323 176.094 -0.023 0.000 1.058 283 V CA 1.060 63.335 62.300 -0.041 0.000 1.064 283 V CB -0.363 31.374 31.823 -0.143 0.000 0.675 283 V HN 0.127 nan 8.190 nan 0.000 0.461 284 V N 1.709 121.619 119.914 -0.007 0.000 2.214 284 V HA -0.212 3.905 4.120 -0.006 0.000 0.245 284 V C 1.161 177.306 176.094 0.084 0.000 1.047 284 V CA 2.033 64.370 62.300 0.060 0.000 0.998 284 V CB -0.861 31.028 31.823 0.110 0.000 0.633 284 V HN 0.861 nan 8.190 nan 0.000 0.446 285 D N -0.059 120.386 120.400 0.076 0.000 2.551 285 D HA 0.490 5.126 4.640 -0.006 0.000 0.223 285 D C 0.127 176.453 176.300 0.043 0.000 1.144 285 D CA 0.675 54.712 54.000 0.061 0.000 1.025 285 D CB 0.680 41.516 40.800 0.060 0.000 1.085 285 D HN 0.384 nan 8.370 nan 0.000 0.506 286 A N 2.287 125.129 122.820 0.037 0.000 2.031 286 A HA -0.095 4.221 4.320 -0.006 0.000 0.159 286 A C 1.582 179.179 177.584 0.022 0.000 2.021 286 A CA 0.018 52.068 52.037 0.023 0.000 1.557 286 A CB -0.642 18.367 19.000 0.015 0.000 1.617 286 A HN 0.369 nan 8.150 nan 0.000 0.297 287 N N 0.980 119.703 118.700 0.039 0.000 2.207 287 N HA 0.048 4.785 4.740 -0.006 0.000 0.182 287 N C 1.513 177.050 175.510 0.045 0.000 1.020 287 N CA 2.171 55.252 53.050 0.052 0.000 0.858 287 N CB -0.060 38.486 38.487 0.098 0.000 0.991 287 N HN 1.198 nan 8.380 nan 0.000 0.427 288 G N -0.032 108.801 108.800 0.055 0.000 2.186 288 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.266 288 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.266 288 G C 0.969 175.856 174.900 -0.020 0.000 0.982 288 G CA 1.109 46.223 45.100 0.023 0.000 0.670 288 G HN 0.478 nan 8.290 nan 0.000 0.533 289 S N -0.827 114.854 115.700 -0.031 0.000 2.404 289 S HA 0.356 4.822 4.470 -0.006 0.000 0.223 289 S C 0.820 175.246 174.600 -0.290 0.000 1.040 289 S CA 0.313 58.416 58.200 -0.161 0.000 0.957 289 S CB 0.032 63.127 63.200 -0.176 0.000 0.826 289 S HN 0.371 nan 8.310 nan 0.000 0.491 290 F N 1.594 121.614 119.950 0.116 0.000 2.375 290 F HA 0.609 5.132 4.527 -0.007 0.000 0.333 290 F C 0.584 176.408 175.800 0.040 0.000 1.104 290 F CA -1.025 57.038 58.000 0.105 0.000 1.149 290 F CB 0.558 39.628 39.000 0.116 0.000 1.190 290 F HN 0.008 nan 8.300 nan 0.000 0.533 291 A N 3.477 126.422 122.820 0.208 0.000 2.310 291 A HA 0.640 4.957 4.320 -0.006 0.000 0.299 291 A C -0.430 177.252 177.584 0.164 0.000 1.147 291 A CA -0.593 51.522 52.037 0.130 0.000 0.818 291 A CB 0.156 19.200 19.000 0.073 0.000 1.096 291 A HN 0.746 nan 8.150 nan 0.000 0.495 292 I N 2.571 123.216 120.570 0.126 0.000 2.287 292 I HA 0.130 4.297 4.170 -0.006 0.000 0.290 292 I C 0.005 176.179 176.117 0.095 0.000 1.069 292 I CA -0.234 61.135 61.300 0.115 0.000 1.237 292 I CB 0.832 38.896 38.000 0.107 0.000 1.418 292 I HN 0.699 nan 8.210 nan 0.000 0.481 293 D N 5.027 125.487 120.400 0.099 0.000 2.249 293 D HA -0.009 4.628 4.640 -0.006 0.000 0.205 293 D C 0.735 177.082 176.300 0.079 0.000 0.962 293 D CA 1.049 55.104 54.000 0.091 0.000 0.860 293 D CB 0.594 41.458 40.800 0.106 0.000 0.955 293 D HN 0.436 nan 8.370 nan 0.000 0.505 294 K N -0.160 120.283 120.400 0.073 0.000 2.578 294 K HA 0.409 4.726 4.320 -0.006 0.000 0.269 294 K C -2.306 174.315 176.600 0.035 0.000 0.941 294 K CA -0.672 55.649 56.287 0.057 0.000 0.847 294 K CB 1.963 34.499 32.500 0.061 0.000 1.397 294 K HN -0.109 nan 8.250 nan 0.000 0.422 295 L N 3.390 124.631 121.223 0.030 0.000 2.455 295 L HA 0.673 5.009 4.340 -0.006 0.000 0.264 295 L C -1.921 174.961 176.870 0.020 0.000 0.968 295 L CA -0.636 54.206 54.840 0.003 0.000 0.827 295 L CB 2.079 44.155 42.059 0.028 0.000 1.317 295 L HN 0.399 nan 8.230 nan 0.000 0.407 296 V N 5.657 125.576 119.914 0.008 0.000 2.752 296 V HA 0.742 4.858 4.120 -0.006 0.000 0.302 296 V C -1.586 174.589 176.094 0.135 0.000 1.133 296 V CA -0.343 62.011 62.300 0.090 0.000 0.919 296 V CB 2.392 34.287 31.823 0.120 0.000 1.026 296 V HN 0.706 nan 8.190 nan 0.000 0.429 297 V N 5.861 125.880 119.914 0.175 0.000 2.435 297 V HA 0.893 5.010 4.120 -0.006 0.000 0.290 297 V C -0.629 175.690 176.094 0.375 0.000 1.030 297 V CA -0.332 62.113 62.300 0.240 0.000 0.881 297 V CB 0.766 32.706 31.823 0.195 0.000 0.983 297 V HN 1.415 nan 8.190 nan 0.000 0.445 298 Y N 1.381 121.770 120.300 0.148 0.000 2.689 298 Y HA 0.762 5.308 4.550 -0.006 0.000 0.333 298 Y C -0.726 174.777 175.900 -0.662 0.000 1.190 298 Y CA -1.769 56.265 58.100 -0.111 0.000 1.063 298 Y CB 1.777 40.206 38.460 -0.052 0.000 1.294 298 Y HN 0.470 nan 8.280 nan 0.000 0.466 299 K N 0.933 120.953 120.400 -0.634 0.000 2.268 299 K HA 0.502 4.819 4.320 -0.006 0.000 0.276 299 K C -0.044 176.244 176.600 -0.521 0.000 1.080 299 K CA -0.199 55.569 56.287 -0.865 0.000 0.910 299 K CB 0.940 33.068 32.500 -0.619 0.000 1.163 299 K HN 0.923 nan 8.250 nan 0.000 0.465 300 G N 2.560 110.894 108.800 -0.777 0.000 4.486 300 G HA2 0.188 4.145 3.960 -0.006 0.000 0.306 300 G HA3 0.188 4.145 3.960 -0.006 0.000 0.306 300 G C 0.427 175.062 174.900 -0.442 0.000 1.331 300 G CA -0.543 44.229 45.100 -0.547 0.000 1.113 300 G HN 0.657 nan 8.290 nan 0.000 0.594 301 G N 0.254 108.852 108.800 -0.336 0.000 2.716 301 G HA2 0.448 4.404 3.960 -0.006 0.000 0.251 301 G HA3 0.448 4.404 3.960 -0.006 0.000 0.251 301 G C 0.721 175.595 174.900 -0.043 0.000 1.224 301 G CA 0.718 45.727 45.100 -0.152 0.000 0.891 301 G HN 1.785 nan 8.290 nan 0.000 0.561 302 S N -0.664 115.057 115.700 0.035 0.000 3.551 302 S HA -0.107 4.360 4.470 -0.006 0.000 0.547 302 S C -1.422 173.194 174.600 0.028 0.000 0.699 302 S CA 0.333 58.558 58.200 0.042 0.000 1.399 302 S CB -1.047 62.165 63.200 0.019 0.000 0.922 302 S HN 0.856 nan 8.310 nan 0.000 0.818 303 P HA 0.414 nan 4.420 nan 0.000 0.243 303 P C -0.264 176.996 177.300 -0.068 0.000 1.672 303 P CA -0.248 62.808 63.100 -0.073 0.000 1.000 303 P CB -0.109 31.477 31.700 -0.189 0.000 1.562 304 L N 0.246 121.455 121.223 -0.023 0.000 2.343 304 L HA 0.359 4.696 4.340 -0.006 0.000 0.278 304 L C 0.053 176.925 176.870 0.002 0.000 0.996 304 L CA -1.235 53.599 54.840 -0.010 0.000 0.831 304 L CB 2.682 44.755 42.059 0.022 0.000 1.232 304 L HN -0.328 nan 8.230 nan 0.000 0.413 305 V N 4.755 124.667 119.914 -0.003 0.000 2.381 305 V HA 0.097 4.214 4.120 -0.006 0.000 0.257 305 V C 0.237 176.340 176.094 0.014 0.000 1.057 305 V CA -0.143 62.160 62.300 0.005 0.000 1.013 305 V CB 0.813 32.636 31.823 0.000 0.000 1.069 305 V HN 0.430 nan 8.190 nan 0.000 0.484 306 V N 5.337 125.262 119.914 0.019 0.000 2.376 306 V HA 0.351 4.468 4.120 -0.006 0.000 0.287 306 V C 0.571 176.675 176.094 0.018 0.000 1.015 306 V CA -0.542 61.771 62.300 0.023 0.000 0.834 306 V CB 1.539 33.380 31.823 0.031 0.000 1.001 306 V HN 0.769 nan 8.190 nan 0.000 0.428 307 N N 2.200 120.909 118.700 0.015 0.000 2.416 307 N HA 0.027 4.763 4.740 -0.006 0.000 0.177 307 N C 0.562 176.079 175.510 0.012 0.000 1.036 307 N CA 0.518 53.575 53.050 0.012 0.000 0.901 307 N CB 0.291 38.784 38.487 0.010 0.000 0.976 307 N HN 0.515 nan 8.380 nan 0.000 0.444 308 E N 0.010 120.217 120.200 0.013 0.000 2.346 308 E HA 0.275 4.621 4.350 -0.006 0.000 0.239 308 E C -1.863 174.745 176.600 0.014 0.000 0.943 308 E CA -2.413 53.995 56.400 0.012 0.000 0.751 308 E CB 1.509 31.215 29.700 0.010 0.000 1.241 308 E HN 0.005 nan 8.360 nan 0.000 0.423 309 P HA -0.155 nan 4.420 nan 0.000 0.215 309 P C 0.461 177.770 177.300 0.016 0.000 1.163 309 P CA 1.259 64.369 63.100 0.017 0.000 0.894 309 P CB 0.370 32.079 31.700 0.016 0.000 0.791 310 D N -1.271 119.136 120.400 0.012 0.000 2.378 310 D HA -0.086 4.550 4.640 -0.006 0.000 0.222 310 D C 0.389 176.693 176.300 0.007 0.000 0.980 310 D CA 0.698 54.703 54.000 0.009 0.000 0.907 310 D CB -0.848 39.956 40.800 0.007 0.000 0.899 310 D HN 0.250 nan 8.370 nan 0.000 0.527 311 D N 0.464 120.870 120.400 0.008 0.000 2.344 311 D HA 0.226 4.862 4.640 -0.006 0.000 0.253 311 D C 1.132 177.436 176.300 0.005 0.000 1.255 311 D CA -0.250 53.754 54.000 0.006 0.000 0.894 311 D CB 1.078 41.882 40.800 0.008 0.000 1.067 311 D HN -0.041 nan 8.370 nan 0.000 0.492 312 A N 3.269 126.088 122.820 -0.001 0.000 1.972 312 A HA -0.155 4.162 4.320 -0.006 0.000 0.219 312 A C 2.145 179.722 177.584 -0.012 0.000 1.169 312 A CA 1.611 53.643 52.037 -0.009 0.000 0.635 312 A CB -0.375 18.615 19.000 -0.016 0.000 0.810 312 A HN 0.543 nan 8.150 nan 0.000 0.446 313 S N -0.974 114.722 115.700 -0.006 0.000 2.414 313 S HA -0.123 4.343 4.470 -0.006 0.000 0.227 313 S C 1.937 176.542 174.600 0.008 0.000 1.022 313 S CA 1.258 59.455 58.200 -0.005 0.000 0.958 313 S CB -0.266 62.932 63.200 -0.004 0.000 0.797 313 S HN 0.682 nan 8.310 nan 0.000 0.493 314 E N 0.287 120.495 120.200 0.014 0.000 2.153 314 E HA -0.095 4.252 4.350 -0.006 0.000 0.194 314 E C 1.769 178.395 176.600 0.042 0.000 0.988 314 E CA 1.221 57.636 56.400 0.025 0.000 0.811 314 E CB 0.000 29.714 29.700 0.022 0.000 0.746 314 E HN 0.438 nan 8.360 nan 0.000 0.466 315 V N 0.464 120.401 119.914 0.039 0.000 2.407 315 V HA -0.191 3.925 4.120 -0.006 0.000 0.248 315 V C 2.318 178.464 176.094 0.085 0.000 1.055 315 V CA 1.777 64.115 62.300 0.063 0.000 1.049 315 V CB -1.016 30.830 31.823 0.038 0.000 0.662 315 V HN 0.468 nan 8.190 nan 0.000 0.455 316 G N 0.496 109.315 108.800 0.032 0.000 2.484 316 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.215 316 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.215 316 G C 1.700 176.663 174.900 0.104 0.000 1.219 316 G CA 0.805 45.919 45.100 0.024 0.000 0.791 316 G HN 0.452 nan 8.290 nan 0.000 0.550 317 R N 0.746 121.292 120.500 0.078 0.000 2.096 317 R HA 0.060 4.397 4.340 -0.006 0.000 0.235 317 R C 2.971 179.330 176.300 0.099 0.000 1.127 317 R CA 0.982 57.133 56.100 0.084 0.000 0.968 317 R CB -0.468 29.862 30.300 0.050 0.000 0.861 317 R HN 0.353 nan 8.270 nan 0.000 0.440 318 A N 1.583 124.461 122.820 0.097 0.000 1.851 318 A HA -0.224 4.093 4.320 -0.006 0.000 0.216 318 A C 2.009 179.660 177.584 0.111 0.000 1.195 318 A CA 1.344 53.430 52.037 0.083 0.000 0.622 318 A CB -0.879 18.166 19.000 0.074 0.000 0.831 318 A HN 0.325 nan 8.150 nan 0.000 0.444 319 F N 0.689 120.655 119.950 0.027 0.000 2.063 319 F HA -0.264 4.259 4.527 -0.005 0.000 0.298 319 F C 2.657 178.496 175.800 0.064 0.000 1.109 319 F CA 2.019 60.044 58.000 0.043 0.000 1.212 319 F CB -0.327 38.710 39.000 0.061 0.000 0.973 319 F HN 0.273 nan 8.300 nan 0.000 0.480 320 A N -1.285 121.774 122.820 0.398 0.000 1.902 320 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 320 A C 2.267 179.967 177.584 0.193 0.000 1.181 320 A CA 1.979 54.223 52.037 0.345 0.000 0.623 320 A CB -1.382 17.782 19.000 0.274 0.000 0.818 320 A HN 0.453 nan 8.150 nan 0.000 0.443 321 S N -0.648 115.108 115.700 0.093 0.000 2.423 321 S HA -0.095 4.371 4.470 -0.006 0.000 0.231 321 S C 2.189 176.772 174.600 -0.029 0.000 1.014 321 S CA 1.624 59.830 58.200 0.010 0.000 0.965 321 S CB -0.386 62.816 63.200 0.004 0.000 0.785 321 S HN 0.588 nan 8.310 nan 0.000 0.495 322 S N 0.718 116.388 115.700 -0.050 0.000 2.344 322 S HA -0.133 4.334 4.470 -0.006 0.000 0.217 322 S C 2.120 176.666 174.600 -0.090 0.000 1.033 322 S CA 1.396 59.525 58.200 -0.118 0.000 1.017 322 S CB -0.926 62.133 63.200 -0.235 0.000 0.941 322 S HN 0.742 nan 8.310 nan 0.000 0.430 323 C N 2.037 121.298 119.300 -0.065 0.000 2.391 323 C HA -0.133 4.323 4.460 -0.006 0.000 0.276 323 C C 2.797 177.903 174.990 0.194 0.000 1.217 323 C CA 0.780 59.849 59.018 0.086 0.000 1.766 323 C CB -1.407 26.549 27.740 0.361 0.000 2.046 323 C HN 0.520 nan 8.230 nan 0.000 0.475 324 R N 1.330 121.794 120.500 -0.059 0.000 2.061 324 R HA -0.115 4.221 4.340 -0.006 0.000 0.230 324 R C 2.446 178.649 176.300 -0.161 0.000 1.140 324 R CA 2.005 57.845 56.100 -0.433 0.000 0.940 324 R CB -0.932 29.087 30.300 -0.468 0.000 0.839 324 R HN 0.681 nan 8.270 nan 0.000 0.429 325 S N 0.812 116.463 115.700 -0.080 0.000 2.400 325 S HA -0.110 4.357 4.470 -0.006 0.000 0.232 325 S C 2.226 176.861 174.600 0.058 0.000 1.025 325 S CA 1.379 59.564 58.200 -0.024 0.000 0.993 325 S CB -0.621 62.565 63.200 -0.023 0.000 0.808 325 S HN 0.037 nan 8.310 nan 0.000 0.478 326 V N 1.376 121.367 119.914 0.128 0.000 2.239 326 V HA 0.156 4.272 4.120 -0.006 0.000 0.242 326 V C 2.011 178.347 176.094 0.404 0.000 1.038 326 V CA 1.687 64.180 62.300 0.321 0.000 1.002 326 V CB -0.784 31.238 31.823 0.333 0.000 0.641 326 V HN 0.682 nan 8.190 nan 0.000 0.449 327 A N -0.900 122.148 122.820 0.381 0.000 2.543 327 A HA 0.536 4.852 4.320 -0.006 0.000 0.279 327 A C 1.533 179.385 177.584 0.446 0.000 0.917 327 A CA 0.523 52.812 52.037 0.419 0.000 1.036 327 A CB -0.022 19.292 19.000 0.523 0.000 1.227 327 A HN 0.419 nan 8.150 nan 0.000 0.503 328 G N -0.235 108.728 108.800 0.271 0.000 2.448 328 G HA2 -0.047 3.910 3.960 -0.006 0.000 0.219 328 G HA3 -0.047 3.910 3.960 -0.006 0.000 0.219 328 G C 1.276 176.315 174.900 0.232 0.000 1.127 328 G CA 1.584 46.801 45.100 0.195 0.000 0.766 328 G HN 0.364 nan 8.290 nan 0.000 0.552 329 V N 1.110 121.124 119.914 0.168 0.000 2.515 329 V HA -0.083 4.033 4.120 -0.006 0.000 0.250 329 V C 2.755 178.987 176.094 0.231 0.000 1.058 329 V CA 0.866 63.255 62.300 0.147 0.000 1.064 329 V CB -0.265 31.600 31.823 0.071 0.000 0.675 329 V HN 0.229 nan 8.190 nan 0.000 0.461 330 L N -0.357 121.064 121.223 0.330 0.000 2.109 330 L HA -0.060 4.277 4.340 -0.006 0.000 0.207 330 L C 2.511 179.755 176.870 0.623 0.000 1.086 330 L CA 1.566 56.681 54.840 0.459 0.000 0.760 330 L CB -1.264 41.099 42.059 0.506 0.000 0.910 330 L HN 0.247 nan 8.230 nan 0.000 0.437 331 V N 0.092 120.342 119.914 0.560 0.000 2.343 331 V HA -0.237 3.879 4.120 -0.006 0.000 0.247 331 V C 2.308 178.546 176.094 0.239 0.000 1.051 331 V CA 1.475 63.955 62.300 0.300 0.000 1.036 331 V CB -0.509 31.518 31.823 0.340 0.000 0.654 331 V HN 0.474 nan 8.190 nan 0.000 0.451 332 E N 0.312 120.659 120.200 0.246 0.000 2.358 332 E HA 0.031 4.378 4.350 -0.006 0.000 0.195 332 E C 2.010 178.714 176.600 0.174 0.000 1.010 332 E CA 0.844 57.345 56.400 0.168 0.000 0.856 332 E CB -0.138 29.643 29.700 0.135 0.000 0.795 332 E HN 0.595 nan 8.360 nan 0.000 0.504 333 A N 0.140 123.102 122.820 0.238 0.000 2.251 333 A HA -0.043 4.274 4.320 -0.006 0.000 0.209 333 A C 1.485 179.247 177.584 0.297 0.000 1.187 333 A CA 0.754 52.929 52.037 0.230 0.000 0.823 333 A CB -0.152 18.983 19.000 0.224 0.000 0.846 333 A HN 0.171 nan 8.150 nan 0.000 0.486 334 H N -2.170 117.034 119.070 0.224 0.000 3.205 334 H HA 0.561 5.113 4.556 -0.006 0.000 0.252 334 H C 0.177 175.607 175.328 0.170 0.000 1.015 334 H CA 0.098 56.295 56.048 0.247 0.000 1.192 334 H CB 0.385 30.409 29.762 0.436 0.000 1.474 334 H HN 0.335 nan 8.280 nan 0.000 0.484 335 I N -0.738 119.929 120.570 0.162 0.000 3.457 335 I HA 0.461 4.628 4.170 -0.006 0.000 0.307 335 I C 0.099 176.234 176.117 0.030 0.000 1.138 335 I CA -1.242 60.088 61.300 0.050 0.000 0.974 335 I CB 2.088 40.075 38.000 -0.023 0.000 1.324 335 I HN 0.215 nan 8.210 nan 0.000 0.485 336 G N 0.703 109.499 108.800 -0.006 0.000 2.527 336 G HA2 0.171 4.128 3.960 -0.006 0.000 0.248 336 G HA3 0.171 4.128 3.960 -0.006 0.000 0.248 336 G C 0.122 175.029 174.900 0.012 0.000 1.231 336 G CA -0.082 45.019 45.100 0.002 0.000 0.838 336 G HN 0.750 nan 8.290 nan 0.000 0.570 337 E N -0.065 120.150 120.200 0.025 0.000 2.208 337 E HA -0.073 4.273 4.350 -0.006 0.000 0.193 337 E C 1.985 178.601 176.600 0.027 0.000 0.988 337 E CA 0.724 57.145 56.400 0.036 0.000 0.828 337 E CB 0.293 30.013 29.700 0.033 0.000 0.763 337 E HN 0.541 nan 8.360 nan 0.000 0.478 338 E N 0.121 120.327 120.200 0.010 0.000 2.340 338 E HA 0.041 4.388 4.350 -0.006 0.000 0.194 338 E C 1.774 178.364 176.600 -0.017 0.000 0.996 338 E CA 0.112 56.513 56.400 0.002 0.000 0.869 338 E CB 0.215 29.914 29.700 -0.002 0.000 0.835 338 E HN 0.283 nan 8.360 nan 0.000 0.493 339 L N 0.943 122.146 121.223 -0.034 0.000 2.275 339 L HA -0.120 4.216 4.340 -0.006 0.000 0.215 339 L C 2.510 179.304 176.870 -0.127 0.000 1.119 339 L CA 1.310 56.101 54.840 -0.082 0.000 0.790 339 L CB -0.155 41.851 42.059 -0.089 0.000 0.919 339 L HN 0.095 nan 8.230 nan 0.000 0.443 340 S N -0.826 114.840 115.700 -0.056 0.000 2.406 340 S HA -0.079 4.387 4.470 -0.006 0.000 0.224 340 S C 1.689 176.358 174.600 0.114 0.000 1.030 340 S CA 0.547 58.744 58.200 -0.005 0.000 0.958 340 S CB -0.206 63.079 63.200 0.143 0.000 0.811 340 S HN 0.372 nan 8.310 nan 0.000 0.489 341 N N 1.884 120.637 118.700 0.090 0.000 2.520 341 N HA 0.048 4.785 4.740 -0.006 0.000 0.185 341 N C 1.691 177.231 175.510 0.050 0.000 1.068 341 N CA 1.374 54.482 53.050 0.096 0.000 0.911 341 N CB -0.407 38.110 38.487 0.051 0.000 0.961 341 N HN 0.808 nan 8.380 nan 0.000 0.446 342 K N 0.375 120.766 120.400 -0.014 0.000 2.308 342 K HA 0.199 4.516 4.320 -0.006 0.000 0.197 342 K C 1.983 178.521 176.600 -0.102 0.000 1.049 342 K CA 0.160 56.415 56.287 -0.052 0.000 0.991 342 K CB -0.552 31.904 32.500 -0.074 0.000 0.836 342 K HN 0.138 nan 8.250 nan 0.000 0.500 343 L N -0.888 120.222 121.223 -0.190 0.000 2.007 343 L HA 0.196 4.533 4.340 -0.006 0.000 0.205 343 L C 2.113 178.842 176.870 -0.236 0.000 1.073 343 L CA 1.457 56.088 54.840 -0.349 0.000 0.744 343 L CB -0.091 41.548 42.059 -0.701 0.000 0.898 343 L HN 0.364 nan 8.230 nan 0.000 0.435 344 F N -1.115 118.803 119.950 -0.053 0.000 2.664 344 F HA -0.128 4.395 4.527 -0.006 0.000 0.297 344 F C 2.464 178.280 175.800 0.028 0.000 1.164 344 F CA 0.954 58.981 58.000 0.045 0.000 1.472 344 F CB -0.132 38.911 39.000 0.071 0.000 1.108 344 F HN 0.121 nan 8.300 nan 0.000 0.596 345 S N -0.990 114.779 115.700 0.115 0.000 2.502 345 S HA 0.077 4.544 4.470 -0.006 0.000 0.215 345 S C 2.205 176.813 174.600 0.014 0.000 1.009 345 S CA 0.050 58.286 58.200 0.060 0.000 0.908 345 S CB 0.048 63.266 63.200 0.030 0.000 0.801 345 S HN 0.117 nan 8.310 nan 0.000 0.505 346 R N 0.836 121.324 120.500 -0.020 0.000 2.112 346 R HA 0.185 4.522 4.340 -0.006 0.000 0.216 346 R C 2.115 178.396 176.300 -0.032 0.000 1.080 346 R CA 0.779 56.853 56.100 -0.043 0.000 0.996 346 R CB -1.157 29.095 30.300 -0.080 0.000 0.902 346 R HN 0.314 nan 8.270 nan 0.000 0.449 347 V N 2.330 122.249 119.914 0.009 0.000 2.252 347 V HA -0.275 3.842 4.120 -0.006 0.000 0.249 347 V C 2.345 178.431 176.094 -0.014 0.000 1.056 347 V CA 2.366 64.703 62.300 0.062 0.000 1.022 347 V CB -0.691 31.279 31.823 0.245 0.000 0.641 347 V HN 0.482 nan 8.190 nan 0.000 0.445 348 E N 0.032 120.265 120.200 0.056 0.000 2.472 348 E HA -0.176 4.171 4.350 -0.006 0.000 0.200 348 E C 2.088 178.664 176.600 -0.040 0.000 1.046 348 E CA 1.252 57.671 56.400 0.032 0.000 0.871 348 E CB -0.150 29.603 29.700 0.088 0.000 0.806 348 E HN 0.536 nan 8.360 nan 0.000 0.533 349 S N -0.102 115.562 115.700 -0.060 0.000 2.456 349 S HA 0.064 4.530 4.470 -0.006 0.000 0.224 349 S C 1.960 176.472 174.600 -0.147 0.000 1.035 349 S CA -0.152 57.999 58.200 -0.081 0.000 0.940 349 S CB 0.011 63.179 63.200 -0.054 0.000 0.799 349 S HN 0.183 nan 8.310 nan 0.000 0.508 350 R N 1.355 121.732 120.500 -0.205 0.000 2.066 350 R HA 0.122 4.459 4.340 -0.006 0.000 0.232 350 R C 2.607 178.505 176.300 -0.669 0.000 1.131 350 R CA 1.358 57.246 56.100 -0.353 0.000 0.955 350 R CB -1.340 28.778 30.300 -0.304 0.000 0.851 350 R HN 0.510 nan 8.270 nan 0.000 0.432 351 A N 1.078 123.434 122.820 -0.774 0.000 1.908 351 A HA -0.204 4.113 4.320 -0.006 0.000 0.218 351 A C 2.347 179.696 177.584 -0.391 0.000 1.181 351 A CA 2.464 54.009 52.037 -0.820 0.000 0.627 351 A CB -0.987 17.622 19.000 -0.652 0.000 0.818 351 A HN 0.559 nan 8.150 nan 0.000 0.445 352 T N -3.011 111.400 114.554 -0.239 0.000 2.867 352 T HA -0.139 4.208 4.350 -0.006 0.000 0.268 352 T C 2.058 176.684 174.700 -0.124 0.000 1.057 352 T CA 1.944 63.966 62.100 -0.130 0.000 1.136 352 T CB -0.632 68.187 68.868 -0.082 0.000 0.874 352 T HN 0.417 nan 8.240 nan 0.000 0.466 353 S N 1.438 117.043 115.700 -0.159 0.000 2.348 353 S HA -0.167 4.299 4.470 -0.006 0.000 0.221 353 S C 1.966 176.511 174.600 -0.092 0.000 1.033 353 S CA 1.704 59.835 58.200 -0.115 0.000 1.010 353 S CB -1.045 62.084 63.200 -0.118 0.000 0.891 353 S HN 0.990 nan 8.310 nan 0.000 0.442 354 H N -0.961 118.037 119.070 -0.120 0.000 2.550 354 H HA 0.807 5.359 4.556 -0.006 0.000 0.304 354 H C 1.707 177.013 175.328 -0.037 0.000 1.086 354 H CA 0.734 56.755 56.048 -0.045 0.000 1.089 354 H CB -0.768 29.011 29.762 0.028 0.000 1.528 354 H HN 0.681 nan 8.280 nan 0.000 0.539 355 A N 0.609 123.390 122.820 -0.065 0.000 2.104 355 A HA -0.232 4.085 4.320 -0.006 0.000 0.223 355 A C 2.295 179.883 177.584 0.006 0.000 1.164 355 A CA 2.201 54.218 52.037 -0.033 0.000 0.659 355 A CB -0.396 18.585 19.000 -0.031 0.000 0.808 355 A HN 0.541 nan 8.150 nan 0.000 0.465 356 K N 0.363 120.766 120.400 0.005 0.000 2.001 356 K HA -0.099 4.217 4.320 -0.006 0.000 0.208 356 K C 1.022 177.638 176.600 0.027 0.000 1.048 356 K CA 1.737 58.033 56.287 0.015 0.000 0.932 356 K CB -0.288 32.218 32.500 0.009 0.000 0.715 356 K HN 0.379 nan 8.250 nan 0.000 0.437 357 D N 0.002 120.422 120.400 0.033 0.000 2.371 357 D HA -0.046 4.590 4.640 -0.006 0.000 0.234 357 D C 1.054 177.393 176.300 0.066 0.000 1.049 357 D CA 0.322 54.348 54.000 0.044 0.000 0.907 357 D CB 0.506 41.333 40.800 0.045 0.000 0.891 357 D HN 0.021 nan 8.370 nan 0.000 0.531 358 V N 0.168 120.130 119.914 0.080 0.000 2.806 358 V HA -0.053 4.064 4.120 -0.006 0.000 0.239 358 V C 2.116 178.274 176.094 0.107 0.000 1.113 358 V CA 0.052 62.431 62.300 0.132 0.000 1.137 358 V CB 0.472 32.406 31.823 0.185 0.000 0.865 358 V HN 0.145 nan 8.190 nan 0.000 0.482 359 L N 0.311 121.581 121.223 0.079 0.000 2.187 359 L HA -0.102 4.235 4.340 -0.006 0.000 0.213 359 L C 2.164 179.058 176.870 0.039 0.000 1.100 359 L CA 1.902 56.777 54.840 0.058 0.000 0.765 359 L CB -0.740 41.346 42.059 0.044 0.000 0.904 359 L HN 0.241 nan 8.230 nan 0.000 0.437 360 V N -1.517 118.418 119.914 0.035 0.000 2.949 360 V HA -0.022 4.095 4.120 -0.006 0.000 0.245 360 V C 1.643 177.745 176.094 0.013 0.000 1.086 360 V CA 0.867 63.180 62.300 0.021 0.000 1.097 360 V CB -0.168 31.667 31.823 0.020 0.000 0.762 360 V HN 0.456 nan 8.190 nan 0.000 0.470 361 N N -0.291 118.420 118.700 0.019 0.000 2.220 361 N HA 0.155 4.892 4.740 -0.006 0.000 0.195 361 N C 0.307 175.800 175.510 -0.028 0.000 1.123 361 N CA -0.209 52.841 53.050 0.000 0.000 0.874 361 N CB 0.741 39.233 38.487 0.009 0.000 0.995 361 N HN 0.214 nan 8.380 nan 0.000 0.498 362 L N 2.783 124.001 121.223 -0.007 0.000 2.375 362 L HA 0.165 4.502 4.340 -0.006 0.000 0.276 362 L C -0.886 175.927 176.870 -0.096 0.000 1.162 362 L CA 0.276 55.083 54.840 -0.056 0.000 0.991 362 L CB -0.124 41.956 42.059 0.034 0.000 1.315 362 L HN -0.049 nan 8.230 nan 0.000 0.431 363 Q N 3.686 123.376 119.800 -0.185 0.000 2.353 363 Q HA 0.411 4.747 4.340 -0.006 0.000 0.268 363 Q C -1.217 174.594 176.000 -0.314 0.000 1.045 363 Q CA -0.316 55.384 55.803 -0.172 0.000 0.811 363 Q CB 2.156 30.823 28.738 -0.119 0.000 1.305 363 Q HN 0.322 nan 8.270 nan 0.000 0.447 364 F N 1.447 121.279 119.950 -0.196 0.000 2.427 364 F HA 0.409 4.933 4.527 -0.005 0.000 0.346 364 F C -0.115 175.453 175.800 -0.387 0.000 1.120 364 F CA -0.623 57.257 58.000 -0.200 0.000 1.033 364 F CB 0.894 39.802 39.000 -0.153 0.000 1.126 364 F HN 0.406 nan 8.300 nan 0.000 0.462 365 F N 2.959 122.840 119.950 -0.115 0.000 2.394 365 F HA 0.335 4.858 4.527 -0.006 0.000 0.340 365 F C 0.463 176.190 175.800 -0.122 0.000 1.105 365 F CA -0.104 57.763 58.000 -0.221 0.000 1.124 365 F CB 0.569 39.480 39.000 -0.149 0.000 1.145 365 F HN 0.463 nan 8.300 nan 0.000 0.505 366 H N 3.678 122.565 119.070 -0.306 0.000 2.567 366 H HA 0.642 5.195 4.556 -0.005 0.000 0.345 366 H C -0.709 174.490 175.328 -0.215 0.000 1.169 366 H CA -1.118 54.748 56.048 -0.303 0.000 1.227 366 H CB 2.084 31.507 29.762 -0.566 0.000 1.607 366 H HN 0.348 nan 8.280 nan 0.000 0.534 367 I N 2.364 122.906 120.570 -0.046 0.000 2.499 367 I HA 0.220 4.386 4.170 -0.006 0.000 0.288 367 I C -0.914 175.027 176.117 -0.293 0.000 1.048 367 I CA -0.871 60.323 61.300 -0.177 0.000 1.062 367 I CB 2.187 39.988 38.000 -0.333 0.000 1.238 367 I HN 0.248 nan 8.210 nan 0.000 0.426 368 V N 5.033 124.800 119.914 -0.245 0.000 2.680 368 V HA 0.949 5.065 4.120 -0.006 0.000 0.309 368 V C -0.807 175.046 176.094 -0.402 0.000 1.052 368 V CA -0.172 61.906 62.300 -0.371 0.000 0.908 368 V CB 1.793 33.456 31.823 -0.266 0.000 1.001 368 V HN 0.812 nan 8.190 nan 0.000 0.431 369 A N 3.938 126.477 122.820 -0.468 0.000 2.335 369 A HA 0.756 5.073 4.320 -0.006 0.000 0.304 369 A C -0.271 177.169 177.584 -0.239 0.000 1.118 369 A CA -0.118 51.765 52.037 -0.256 0.000 0.757 369 A CB 1.682 20.646 19.000 -0.059 0.000 1.188 369 A HN 1.482 nan 8.150 nan 0.000 0.460 370 S N 3.741 119.389 115.700 -0.088 0.000 2.488 370 S HA 0.579 5.046 4.470 -0.006 0.000 0.310 370 S C -0.558 174.085 174.600 0.073 0.000 1.093 370 S CA -0.415 57.806 58.200 0.035 0.000 1.129 370 S CB -0.785 62.490 63.200 0.126 0.000 0.989 370 S HN 0.559 nan 8.310 nan 0.000 0.479 371 L N 4.102 125.355 121.223 0.050 0.000 2.322 371 L HA 0.648 4.984 4.340 -0.006 0.000 0.279 371 L C 0.382 177.366 176.870 0.189 0.000 1.036 371 L CA -0.601 54.296 54.840 0.095 0.000 0.807 371 L CB 1.963 43.986 42.059 -0.061 0.000 1.226 371 L HN 0.692 nan 8.230 nan 0.000 0.433 372 S N 1.545 117.403 115.700 0.264 0.000 2.600 372 S HA 0.611 5.077 4.470 -0.006 0.000 0.300 372 S C -0.933 173.885 174.600 0.363 0.000 1.087 372 S CA -0.685 57.684 58.200 0.282 0.000 0.965 372 S CB 1.864 65.170 63.200 0.177 0.000 1.089 372 S HN 0.362 nan 8.310 nan 0.000 0.496 373 F N 2.393 122.424 119.950 0.136 0.000 2.405 373 F HA 0.631 5.156 4.527 -0.004 0.000 0.355 373 F C 0.256 175.998 175.800 -0.097 0.000 1.121 373 F CA 0.776 58.755 58.000 -0.035 0.000 1.112 373 F CB 0.158 39.100 39.000 -0.096 0.000 1.126 373 F HN 1.083 nan 8.300 nan 0.000 0.481 374 T N 0.000 114.012 114.554 -0.904 0.000 3.816 374 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 374 T CA 0.000 61.692 62.100 -0.680 0.000 1.349 374 T CB 0.000 68.565 68.868 -0.506 0.000 0.612 374 T HN 0.000 nan 8.240 nan 0.000 0.658