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 2qoz_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 V N -1.725 118.205 119.914 0.028 0.000 2.255 2 V HA 0.291 4.411 4.120 -0.000 0.000 0.243 2 V C 1.158 177.268 176.094 0.027 0.000 1.038 2 V CA 1.048 63.364 62.300 0.027 0.000 1.008 2 V CB -1.772 30.063 31.823 0.020 0.000 0.645 2 V HN 2.159 nan 8.190 nan 0.000 0.449 3 V N 1.246 121.173 119.914 0.022 0.000 3.548 3 V HA -0.165 3.955 4.120 -0.000 0.000 0.496 3 V C 0.878 176.985 176.094 0.022 0.000 0.682 3 V CA 1.013 63.325 62.300 0.021 0.000 2.033 3 V CB -1.068 30.770 31.823 0.024 0.000 2.463 3 V HN 0.794 nan 8.190 nan 0.000 0.506 4 K N 2.119 122.529 120.400 0.016 0.000 3.073 4 K HA 0.606 4.926 4.320 -0.000 0.000 0.232 4 K C 0.220 176.833 176.600 0.022 0.000 1.135 4 K CA 0.630 56.925 56.287 0.014 0.000 1.428 4 K CB 0.374 32.874 32.500 0.001 0.000 1.921 4 K HN 0.925 nan 8.250 nan 0.000 0.546 5 C N 1.187 120.497 119.300 0.016 0.000 3.234 5 C HA 0.173 4.633 4.460 -0.000 0.000 0.439 5 C C -1.217 173.782 174.990 0.016 0.000 0.946 5 C CA -1.234 57.799 59.018 0.025 0.000 1.193 5 C CB 1.119 28.886 27.740 0.044 0.000 1.579 5 C HN 0.464 nan 8.230 nan 0.000 0.614 6 K N 3.368 123.778 120.400 0.016 0.000 2.451 6 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 6 K C -2.065 174.546 176.600 0.018 0.000 1.020 6 K CA -0.930 55.364 56.287 0.011 0.000 1.008 6 K CB 0.618 33.125 32.500 0.012 0.000 0.917 6 K HN 0.350 nan 8.250 nan 0.000 0.478 7 P HA -0.015 nan 4.420 nan 0.000 0.277 7 P C 0.762 178.077 177.300 0.025 0.000 1.617 7 P CA 0.372 63.484 63.100 0.020 0.000 0.829 7 P CB -0.021 31.681 31.700 0.004 0.000 1.774 8 T N -1.968 112.602 114.554 0.026 0.000 2.897 8 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 8 T C 0.706 175.423 174.700 0.029 0.000 1.084 8 T CA 1.500 63.615 62.100 0.025 0.000 1.123 8 T CB -0.199 68.685 68.868 0.025 0.000 0.865 8 T HN 0.370 nan 8.240 nan 0.000 0.496 9 S N 0.214 115.936 115.700 0.037 0.000 2.567 9 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 9 S C -3.364 171.263 174.600 0.046 0.000 1.152 9 S CA -1.318 56.904 58.200 0.037 0.000 0.835 9 S CB 1.771 64.993 63.200 0.035 0.000 1.115 9 S HN 0.054 nan 8.310 nan 0.000 0.459 10 P HA 0.409 nan 4.420 nan 0.000 0.271 10 P C 1.163 178.477 177.300 0.023 0.000 1.216 10 P CA 1.376 64.498 63.100 0.037 0.000 0.776 10 P CB 0.501 32.212 31.700 0.019 0.000 0.881 11 G N 3.308 112.113 108.800 0.009 0.000 2.454 11 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 11 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 11 G C 1.045 175.955 174.900 0.017 0.000 1.138 11 G CA 0.047 45.129 45.100 -0.030 0.000 0.667 11 G HN 0.629 nan 8.290 nan 0.000 0.512 12 R N 1.153 121.688 120.500 0.058 0.000 2.568 12 R HA 0.328 4.668 4.340 -0.000 0.000 0.288 12 R C 1.977 178.341 176.300 0.107 0.000 1.077 12 R CA 0.285 56.434 56.100 0.082 0.000 1.102 12 R CB -0.185 30.161 30.300 0.077 0.000 1.278 12 R HN 0.513 nan 8.270 nan 0.000 0.560 13 R N -0.956 119.650 120.500 0.176 0.000 2.189 13 R HA -0.025 4.315 4.340 -0.000 0.000 0.203 13 R C 0.542 176.946 176.300 0.173 0.000 1.012 13 R CA 0.988 57.202 56.100 0.190 0.000 1.015 13 R CB 0.257 30.709 30.300 0.253 0.000 0.938 13 R HN 0.301 nan 8.270 nan 0.000 0.472 14 H N -0.998 118.075 119.070 0.004 0.000 2.639 14 H HA 0.187 4.743 4.556 -0.000 0.000 0.267 14 H C 0.289 175.621 175.328 0.007 0.000 0.958 14 H CA -0.158 55.891 56.048 0.002 0.000 1.221 14 H CB 0.285 30.044 29.762 -0.006 0.000 1.446 14 H HN -0.172 nan 8.280 nan 0.000 0.512 15 V N 2.739 122.741 119.914 0.147 0.000 2.756 15 V HA -0.119 4.001 4.120 -0.000 0.000 0.274 15 V C 0.187 176.326 176.094 0.075 0.000 0.959 15 V CA 0.479 62.836 62.300 0.095 0.000 1.172 15 V CB -1.259 30.621 31.823 0.094 0.000 0.878 15 V HN 0.085 nan 8.190 nan 0.000 0.459 16 V N 6.984 126.935 119.914 0.063 0.000 2.284 16 V HA 0.193 4.313 4.120 -0.000 0.000 0.260 16 V C 0.791 176.911 176.094 0.045 0.000 1.084 16 V CA -0.485 61.842 62.300 0.044 0.000 0.894 16 V CB 0.713 32.554 31.823 0.031 0.000 1.119 16 V HN 0.809 nan 8.190 nan 0.000 0.484 17 K N 2.755 123.186 120.400 0.052 0.000 2.633 17 K HA 0.435 4.755 4.320 -0.000 0.000 0.283 17 K C -0.156 176.475 176.600 0.052 0.000 1.081 17 K CA 0.176 56.499 56.287 0.060 0.000 0.923 17 K CB 0.370 32.906 32.500 0.059 0.000 1.110 17 K HN 0.392 nan 8.250 nan 0.000 0.480 18 V N 0.996 120.948 119.914 0.063 0.000 3.235 18 V HA 0.203 4.323 4.120 -0.000 0.000 0.245 18 V C -1.387 174.753 176.094 0.077 0.000 1.037 18 V CA -0.748 61.591 62.300 0.065 0.000 0.993 18 V CB 0.747 32.613 31.823 0.071 0.000 1.003 18 V HN 0.471 nan 8.190 nan 0.000 0.506 19 V N 2.810 122.760 119.914 0.059 0.000 2.863 19 V HA 0.782 4.902 4.120 -0.000 0.000 0.307 19 V C 0.091 176.219 176.094 0.057 0.000 1.061 19 V CA -0.408 61.926 62.300 0.057 0.000 1.024 19 V CB 1.933 33.778 31.823 0.036 0.000 1.049 19 V HN 0.814 nan 8.190 nan 0.000 0.471 20 N N 2.493 121.228 118.700 0.059 0.000 2.722 20 N HA 0.348 5.088 4.740 -0.000 0.000 0.242 20 N C -1.821 173.716 175.510 0.045 0.000 1.398 20 N CA -1.240 51.843 53.050 0.055 0.000 0.755 20 N CB 1.695 40.225 38.487 0.072 0.000 1.268 20 N HN 0.569 nan 8.380 nan 0.000 0.522 21 P HA -0.186 nan 4.420 nan 0.000 0.221 21 P C 0.286 177.600 177.300 0.023 0.000 1.141 21 P CA 1.187 64.299 63.100 0.020 0.000 0.794 21 P CB 0.157 31.865 31.700 0.013 0.000 0.764 22 E N -0.612 119.606 120.200 0.031 0.000 2.296 22 E HA 0.210 4.560 4.350 -0.000 0.000 0.196 22 E C -0.326 176.304 176.600 0.050 0.000 1.143 22 E CA -0.441 55.979 56.400 0.034 0.000 1.145 22 E CB -0.352 29.365 29.700 0.028 0.000 1.215 22 E HN 0.136 nan 8.360 nan 0.000 0.447 23 L N 1.412 122.671 121.223 0.059 0.000 2.346 23 L HA 0.241 4.581 4.340 -0.000 0.000 0.276 23 L C -0.271 176.659 176.870 0.100 0.000 1.006 23 L CA -1.125 53.770 54.840 0.092 0.000 0.817 23 L CB 1.325 43.449 42.059 0.109 0.000 1.272 23 L HN 0.226 nan 8.230 nan 0.000 0.421 24 H N 2.525 121.616 119.070 0.035 0.000 3.231 24 H HA -0.058 4.498 4.556 -0.000 0.000 0.280 24 H C 0.599 175.936 175.328 0.015 0.000 0.901 24 H CA 1.003 57.068 56.048 0.029 0.000 1.414 24 H CB 0.513 30.303 29.762 0.047 0.000 1.433 24 H HN 0.481 nan 8.280 nan 0.000 0.549 25 K N 3.457 123.646 120.400 -0.350 0.000 2.426 25 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 25 K C 1.343 177.717 176.600 -0.376 0.000 1.028 25 K CA 0.424 56.545 56.287 -0.277 0.000 1.047 25 K CB 0.697 33.089 32.500 -0.181 0.000 0.821 25 K HN 0.752 nan 8.250 nan 0.000 0.513 26 G N 1.055 109.356 108.800 -0.832 0.000 2.666 26 G HA2 0.148 4.108 3.960 -0.000 0.000 0.207 26 G HA3 0.148 4.108 3.960 -0.000 0.000 0.207 26 G C -0.657 174.217 174.900 -0.043 0.000 1.481 26 G CA -0.270 44.559 45.100 -0.452 0.000 1.071 26 G HN -0.056 nan 8.290 nan 0.000 0.572 27 K N 0.771 121.306 120.400 0.225 0.000 2.123 27 K HA 0.484 4.804 4.320 -0.000 0.000 0.248 27 K C -2.076 174.713 176.600 0.315 0.000 0.969 27 K CA -1.852 54.572 56.287 0.228 0.000 0.882 27 K CB 1.682 34.265 32.500 0.139 0.000 1.080 27 K HN 0.199 nan 8.250 nan 0.000 0.441 28 P HA 0.028 nan 4.420 nan 0.000 0.274 28 P C -0.510 176.931 177.300 0.236 0.000 1.246 28 P CA -0.332 62.906 63.100 0.231 0.000 0.795 28 P CB 0.353 32.190 31.700 0.228 0.000 1.006 29 F N 1.491 121.479 119.950 0.063 0.000 2.604 29 F HA 0.212 4.739 4.527 -0.000 0.000 0.337 29 F C 1.631 177.420 175.800 -0.019 0.000 1.294 29 F CA -0.598 57.382 58.000 -0.034 0.000 1.066 29 F CB -1.042 37.858 39.000 -0.168 0.000 1.391 29 F HN 0.468 nan 8.300 nan 0.000 0.652 30 A N 6.986 129.726 122.820 -0.133 0.000 1.923 30 A HA -0.215 4.105 4.320 -0.000 0.000 0.222 30 A C -0.510 176.887 177.584 -0.312 0.000 1.258 30 A CA 1.844 53.774 52.037 -0.179 0.000 0.670 30 A CB -2.261 16.656 19.000 -0.139 0.000 0.834 30 A HN 0.625 nan 8.150 nan 0.000 0.470 31 P HA 0.098 nan 4.420 nan 0.000 0.299 31 P C -0.168 176.891 177.300 -0.401 0.000 1.515 31 P CA 0.833 63.620 63.100 -0.522 0.000 0.770 31 P CB -0.436 30.854 31.700 -0.682 0.000 1.614 32 L N -0.766 120.297 121.223 -0.267 0.000 3.449 32 L HA 0.319 4.659 4.340 -0.000 0.000 0.347 32 L C 0.072 176.910 176.870 -0.052 0.000 1.333 32 L CA 0.014 54.772 54.840 -0.136 0.000 0.905 32 L CB 0.375 42.354 42.059 -0.132 0.000 1.348 32 L HN -0.057 nan 8.230 nan 0.000 0.611 33 L N 0.432 121.618 121.223 -0.062 0.000 2.277 33 L HA 0.667 5.006 4.340 -0.000 0.000 0.254 33 L C -0.840 176.016 176.870 -0.023 0.000 1.044 33 L CA -0.652 54.174 54.840 -0.023 0.000 0.842 33 L CB 2.367 44.442 42.059 0.026 0.000 1.422 33 L HN 0.122 nan 8.230 nan 0.000 0.422 34 E N 0.073 120.291 120.200 0.030 0.000 2.716 34 E HA 0.230 4.580 4.350 -0.000 0.000 0.379 34 E C -0.905 175.761 176.600 0.111 0.000 0.969 34 E CA -0.801 55.632 56.400 0.054 0.000 0.735 34 E CB 1.035 30.757 29.700 0.038 0.000 1.498 34 E HN 0.414 nan 8.360 nan 0.000 0.395 35 K N 1.524 121.976 120.400 0.086 0.000 2.373 35 K HA -0.299 4.021 4.320 -0.000 0.000 0.170 35 K C 0.069 176.744 176.600 0.124 0.000 1.479 35 K CA 1.847 58.188 56.287 0.090 0.000 0.737 35 K CB -0.701 31.843 32.500 0.073 0.000 0.601 35 K HN 0.854 nan 8.250 nan 0.000 0.972 36 N N -2.315 116.444 118.700 0.099 0.000 2.523 36 N HA -0.086 4.654 4.740 -0.000 0.000 0.294 36 N C -1.508 174.032 175.510 0.051 0.000 0.764 36 N CA 1.118 54.220 53.050 0.087 0.000 1.116 36 N CB -0.104 38.439 38.487 0.094 0.000 2.231 36 N HN 0.546 nan 8.380 nan 0.000 1.362 37 S N 1.418 117.148 115.700 0.050 0.000 3.066 37 S HA -0.115 4.355 4.470 -0.000 0.000 0.845 37 S C -0.664 173.954 174.600 0.029 0.000 0.957 37 S CA 0.204 58.426 58.200 0.037 0.000 1.344 37 S CB -0.301 62.918 63.200 0.031 0.000 0.987 37 S HN 0.304 nan 8.310 nan 0.000 0.359 38 K N 2.394 122.813 120.400 0.031 0.000 2.368 38 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 38 K C 1.614 178.227 176.600 0.021 0.000 1.035 38 K CA 0.404 56.708 56.287 0.029 0.000 0.973 38 K CB 1.139 33.660 32.500 0.034 0.000 0.957 38 K HN 0.795 nan 8.250 nan 0.000 0.474 39 S N 1.426 117.136 115.700 0.017 0.000 2.441 39 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 39 S C 1.379 175.989 174.600 0.016 0.000 1.043 39 S CA 0.665 58.873 58.200 0.013 0.000 0.948 39 S CB -0.079 63.124 63.200 0.005 0.000 0.810 39 S HN 0.834 nan 8.310 nan 0.000 0.504 40 G N 0.928 109.741 108.800 0.022 0.000 2.184 40 G HA2 0.067 4.027 3.960 -0.000 0.000 0.264 40 G HA3 0.067 4.027 3.960 -0.000 0.000 0.264 40 G C 1.222 176.136 174.900 0.023 0.000 0.975 40 G CA 0.522 45.638 45.100 0.026 0.000 0.642 40 G HN 1.906 nan 8.290 nan 0.000 0.536 41 G N -1.612 107.197 108.800 0.015 0.000 2.141 41 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.231 41 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.231 41 G C 0.317 175.220 174.900 0.005 0.000 0.984 41 G CA 0.937 46.042 45.100 0.009 0.000 0.660 41 G HN 0.983 nan 8.290 nan 0.000 0.525 42 R N 0.430 120.934 120.500 0.007 0.000 2.531 42 R HA 0.598 4.938 4.340 -0.000 0.000 0.273 42 R C 0.805 177.105 176.300 -0.000 0.000 1.070 42 R CA -0.044 56.059 56.100 0.006 0.000 1.112 42 R CB 0.435 30.740 30.300 0.009 0.000 1.049 42 R HN 0.479 nan 8.270 nan 0.000 0.508 43 N N -0.244 118.455 118.700 -0.001 0.000 2.620 43 N HA 0.097 4.837 4.740 -0.000 0.000 0.307 43 N C 0.210 175.718 175.510 -0.004 0.000 1.316 43 N CA -0.806 52.240 53.050 -0.006 0.000 0.931 43 N CB 0.596 39.078 38.487 -0.009 0.000 1.116 43 N HN 0.400 nan 8.380 nan 0.000 0.573 44 N N 0.576 119.273 118.700 -0.006 0.000 2.331 44 N HA -0.063 4.676 4.740 -0.000 0.000 0.180 44 N C 0.466 175.975 175.510 -0.001 0.000 1.019 44 N CA 0.797 53.845 53.050 -0.003 0.000 0.881 44 N CB -0.437 38.047 38.487 -0.005 0.000 0.972 44 N HN 0.469 nan 8.380 nan 0.000 0.435 45 N N 0.259 118.958 118.700 -0.001 0.000 2.463 45 N HA 0.006 4.746 4.740 -0.000 0.000 0.181 45 N C 1.168 176.681 175.510 0.004 0.000 1.078 45 N CA 0.959 54.010 53.050 0.001 0.000 0.902 45 N CB 0.464 38.952 38.487 0.001 0.000 0.970 45 N HN 0.331 nan 8.380 nan 0.000 0.451 46 G N 0.974 109.776 108.800 0.004 0.000 2.175 46 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 46 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 46 G C 0.061 174.966 174.900 0.010 0.000 0.982 46 G CA -0.323 44.781 45.100 0.007 0.000 0.641 46 G HN 0.182 nan 8.290 nan 0.000 0.527 47 R N 0.214 120.720 120.500 0.010 0.000 2.490 47 R HA 0.447 4.787 4.340 -0.000 0.000 0.278 47 R C 0.790 177.099 176.300 0.016 0.000 1.069 47 R CA -0.657 55.453 56.100 0.016 0.000 1.080 47 R CB 0.574 30.884 30.300 0.018 0.000 1.030 47 R HN 0.328 nan 8.270 nan 0.000 0.491 48 I N 3.092 123.676 120.570 0.023 0.000 2.406 48 I HA -0.073 4.097 4.170 -0.000 0.000 0.293 48 I C 1.777 177.909 176.117 0.025 0.000 1.101 48 I CA 0.128 61.442 61.300 0.022 0.000 1.334 48 I CB 0.683 38.698 38.000 0.026 0.000 1.421 48 I HN 0.724 nan 8.210 nan 0.000 0.513 49 T N 0.904 115.461 114.554 0.005 0.000 2.809 49 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 49 T C 0.962 175.649 174.700 -0.022 0.000 1.039 49 T CA 0.709 62.801 62.100 -0.014 0.000 1.141 49 T CB -0.090 68.759 68.868 -0.033 0.000 0.869 49 T HN 0.450 nan 8.240 nan 0.000 0.437 50 T N 2.815 117.355 114.554 -0.024 0.000 2.788 50 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 50 T C -0.056 174.609 174.700 -0.058 0.000 1.009 50 T CA -0.703 61.373 62.100 -0.039 0.000 0.949 50 T CB 1.146 69.993 68.868 -0.034 0.000 0.946 50 T HN 0.285 nan 8.240 nan 0.000 0.453 51 R N 1.908 122.330 120.500 -0.130 0.000 2.905 51 R HA 0.181 4.521 4.340 -0.000 0.000 0.273 51 R C -0.188 175.944 176.300 -0.280 0.000 1.033 51 R CA -0.211 55.721 56.100 -0.280 0.000 1.182 51 R CB -0.081 29.872 30.300 -0.578 0.000 1.097 51 R HN 0.835 nan 8.270 nan 0.000 0.504 52 H N -0.635 118.460 119.070 0.043 0.000 3.275 52 H HA -0.156 4.400 4.556 -0.000 0.000 0.306 52 H C -0.660 174.686 175.328 0.030 0.000 0.881 52 H CA 0.376 56.443 56.048 0.031 0.000 0.946 52 H CB -0.998 28.783 29.762 0.031 0.000 1.536 52 H HN 0.587 nan 8.280 nan 0.000 0.332 53 I N 1.386 122.035 120.570 0.131 0.000 2.667 53 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 53 I C -0.279 175.878 176.117 0.066 0.000 1.722 53 I CA 0.655 62.006 61.300 0.085 0.000 1.075 53 I CB 0.781 38.818 38.000 0.061 0.000 1.591 53 I HN 0.872 nan 8.210 nan 0.000 0.471 54 G N 3.760 112.598 108.800 0.063 0.000 2.344 54 G HA2 0.561 4.521 3.960 -0.000 0.000 0.282 54 G HA3 0.561 4.521 3.960 -0.000 0.000 0.282 54 G C 0.342 175.280 174.900 0.064 0.000 1.281 54 G CA 0.147 45.280 45.100 0.056 0.000 0.877 54 G HN 1.872 nan 8.290 nan 0.000 0.494 55 G N -0.293 108.542 108.800 0.058 0.000 2.685 55 G HA2 0.363 4.323 3.960 -0.000 0.000 0.329 55 G HA3 0.363 4.323 3.960 -0.000 0.000 0.329 55 G C 2.022 176.976 174.900 0.091 0.000 1.271 55 G CA 2.424 47.566 45.100 0.070 0.000 1.003 55 G HN 3.027 nan 8.290 nan 0.000 0.549 56 G N -1.386 107.496 108.800 0.138 0.000 2.806 56 G HA2 0.029 3.989 3.960 -0.000 0.000 0.236 56 G HA3 0.029 3.989 3.960 -0.000 0.000 0.236 56 G C 0.124 175.121 174.900 0.161 0.000 1.387 56 G CA 1.007 46.216 45.100 0.182 0.000 0.884 56 G HN 1.717 nan 8.290 nan 0.000 0.560 57 H N 0.262 119.392 119.070 0.100 0.000 2.497 57 H HA 0.344 4.900 4.556 -0.000 0.000 0.348 57 H C 1.736 177.097 175.328 0.055 0.000 1.335 57 H CA 0.246 56.329 56.048 0.058 0.000 1.395 57 H CB 1.247 31.028 29.762 0.032 0.000 1.658 57 H HN 0.584 nan 8.280 nan 0.000 0.613 58 K N 0.041 120.597 120.400 0.259 0.000 1.984 58 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 58 K C -0.289 176.438 176.600 0.212 0.000 1.046 58 K CA 1.186 57.592 56.287 0.198 0.000 0.934 58 K CB 0.040 32.646 32.500 0.177 0.000 0.717 58 K HN 0.679 nan 8.250 nan 0.000 0.438 59 Q N -1.409 118.544 119.800 0.256 0.000 3.213 59 Q HA -0.173 4.167 4.340 -0.000 0.000 0.028 59 Q C -1.594 174.490 176.000 0.140 0.000 1.698 59 Q CA 0.313 56.210 55.803 0.158 0.000 0.249 59 Q CB -0.548 28.271 28.738 0.136 0.000 0.584 59 Q HN 0.490 nan 8.270 nan 0.000 0.322 60 A N 3.601 126.506 122.820 0.141 0.000 2.319 60 A HA 0.560 4.880 4.320 -0.000 0.000 0.310 60 A C -1.246 176.467 177.584 0.216 0.000 1.152 60 A CA -0.468 51.661 52.037 0.154 0.000 0.783 60 A CB 0.849 19.922 19.000 0.123 0.000 1.184 60 A HN 0.594 nan 8.150 nan 0.000 0.474 61 Y N 2.648 122.987 120.300 0.065 0.000 2.511 61 Y HA 0.193 4.743 4.550 -0.000 0.000 0.332 61 Y C 1.008 176.957 175.900 0.082 0.000 1.177 61 Y CA -0.256 57.883 58.100 0.066 0.000 1.422 61 Y CB 0.552 39.050 38.460 0.064 0.000 1.271 61 Y HN 0.913 nan 8.280 nan 0.000 0.550 62 R N 2.985 123.502 120.500 0.028 0.000 1.357 62 R HA 0.277 4.617 4.340 -0.000 0.000 0.099 62 R C 0.214 176.274 176.300 -0.399 0.000 1.519 62 R CA 0.326 56.380 56.100 -0.075 0.000 1.981 62 R CB -0.173 30.135 30.300 0.013 0.000 1.068 62 R HN 0.734 nan 8.270 nan 0.000 0.638 63 I N -2.777 117.677 120.570 -0.193 0.000 4.239 63 I HA 0.043 4.213 4.170 -0.000 0.000 0.282 63 I C 1.011 177.073 176.117 -0.092 0.000 1.112 63 I CA 0.631 61.804 61.300 -0.212 0.000 1.324 63 I CB -0.346 37.620 38.000 -0.056 0.000 1.786 63 I HN 0.202 nan 8.210 nan 0.000 0.427 64 V N 1.319 121.246 119.914 0.021 0.000 0.635 64 V HA -0.402 3.718 4.120 -0.000 0.000 0.092 64 V C 0.387 176.327 176.094 -0.258 0.000 1.463 64 V CA 2.403 64.587 62.300 -0.192 0.000 3.271 64 V CB -1.526 29.985 31.823 -0.521 0.000 0.530 64 V HN 0.870 nan 8.190 nan 0.000 0.535 65 D N -1.039 119.163 120.400 -0.330 0.000 4.370 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.238 65 D C -0.363 175.793 176.300 -0.240 0.000 1.104 65 D CA 0.980 54.892 54.000 -0.146 0.000 1.101 65 D CB -1.463 39.314 40.800 -0.039 0.000 0.749 65 D HN 0.518 nan 8.370 nan 0.000 0.351 66 F N 2.331 122.301 119.950 0.033 0.000 2.754 66 F HA 0.223 4.750 4.527 -0.000 0.000 0.297 66 F C 2.426 178.231 175.800 0.008 0.000 1.122 66 F CA -0.209 57.797 58.000 0.009 0.000 1.400 66 F CB -0.122 38.878 39.000 -0.001 0.000 1.117 66 F HN 0.175 nan 8.300 nan 0.000 0.587 67 K N 0.716 121.232 120.400 0.192 0.000 1.991 67 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 67 K C 0.452 177.097 176.600 0.076 0.000 1.049 67 K CA 0.856 57.210 56.287 0.112 0.000 0.932 67 K CB -0.388 32.162 32.500 0.084 0.000 0.717 67 K HN 0.086 nan 8.250 nan 0.000 0.441 68 R N 1.477 122.015 120.500 0.063 0.000 2.164 68 R HA -0.147 4.193 4.340 -0.000 0.000 0.342 68 R C 0.037 176.361 176.300 0.040 0.000 1.144 68 R CA 0.352 56.488 56.100 0.060 0.000 1.018 68 R CB -1.111 29.227 30.300 0.063 0.000 2.924 68 R HN 0.484 nan 8.270 nan 0.000 0.497 69 N N 1.511 120.217 118.700 0.010 0.000 2.871 69 N HA 0.009 4.749 4.740 -0.000 0.000 0.204 69 N C 0.104 175.571 175.510 -0.071 0.000 1.233 69 N CA -0.383 52.654 53.050 -0.022 0.000 1.124 69 N CB -0.240 38.226 38.487 -0.034 0.000 1.414 69 N HN 0.294 nan 8.380 nan 0.000 0.511 70 K N 2.491 122.794 120.400 -0.162 0.000 3.491 70 K HA -0.162 4.158 4.320 -0.000 0.000 0.271 70 K C -1.258 175.223 176.600 -0.197 0.000 0.852 70 K CA 0.380 56.476 56.287 -0.317 0.000 0.651 70 K CB -1.434 30.583 32.500 -0.806 0.000 1.568 70 K HN 0.268 nan 8.250 nan 0.000 0.452 71 D N 0.177 120.520 120.400 -0.095 0.000 2.341 71 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 71 D C 1.503 177.782 176.300 -0.035 0.000 1.106 71 D CA 1.134 55.111 54.000 -0.038 0.000 0.905 71 D CB 0.882 41.670 40.800 -0.020 0.000 1.202 71 D HN 0.459 nan 8.370 nan 0.000 0.426 72 G N 1.126 109.924 108.800 -0.004 0.000 2.184 72 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 72 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 72 G C 0.186 175.091 174.900 0.009 0.000 0.975 72 G CA -0.123 44.978 45.100 0.002 0.000 0.642 72 G HN 0.442 nan 8.290 nan 0.000 0.536 73 I N 2.134 122.711 120.570 0.012 0.000 2.382 73 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 73 I C -1.866 174.368 176.117 0.195 0.000 1.007 73 I CA -3.066 58.264 61.300 0.050 0.000 1.142 73 I CB 1.089 39.059 38.000 -0.050 0.000 1.289 73 I HN -0.084 nan 8.210 nan 0.000 0.453 74 P HA 0.532 nan 4.420 nan 0.000 0.277 74 P C -0.808 176.577 177.300 0.142 0.000 1.271 74 P CA -0.232 62.950 63.100 0.138 0.000 0.795 74 P CB 1.944 33.681 31.700 0.061 0.000 1.101 75 A N -0.521 122.286 122.820 -0.022 0.000 2.608 75 A HA 0.575 4.895 4.320 -0.000 0.000 0.292 75 A C -1.608 175.885 177.584 -0.151 0.000 1.066 75 A CA -0.529 51.405 52.037 -0.172 0.000 0.676 75 A CB 1.138 19.774 19.000 -0.606 0.000 1.277 75 A HN 0.207 nan 8.150 nan 0.000 0.413 76 V N 1.707 121.530 119.914 -0.151 0.000 2.407 76 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 76 V C 0.320 176.336 176.094 -0.131 0.000 1.018 76 V CA -0.531 61.701 62.300 -0.113 0.000 0.842 76 V CB 1.339 33.115 31.823 -0.077 0.000 0.996 76 V HN 1.323 nan 8.190 nan 0.000 0.426 77 V N 1.844 121.690 119.914 -0.113 0.000 2.500 77 V HA 0.058 4.178 4.120 -0.000 0.000 0.267 77 V C 1.311 177.353 176.094 -0.087 0.000 0.977 77 V CA 0.398 62.637 62.300 -0.101 0.000 1.151 77 V CB -0.920 30.864 31.823 -0.066 0.000 1.013 77 V HN 0.962 nan 8.190 nan 0.000 0.467 78 E N 4.195 124.326 120.200 -0.116 0.000 2.267 78 E HA -0.123 4.226 4.350 -0.000 0.000 0.197 78 E C 0.964 177.519 176.600 -0.074 0.000 0.998 78 E CA 1.578 57.913 56.400 -0.108 0.000 0.830 78 E CB 0.103 29.704 29.700 -0.165 0.000 0.751 78 E HN 1.006 nan 8.360 nan 0.000 0.491 79 R N -1.581 118.883 120.500 -0.060 0.000 2.944 79 R HA 0.418 4.758 4.340 -0.000 0.000 0.270 79 R C -1.690 174.610 176.300 -0.000 0.000 0.989 79 R CA -0.803 55.286 56.100 -0.020 0.000 0.853 79 R CB 0.586 30.870 30.300 -0.026 0.000 1.430 79 R HN -0.090 nan 8.270 nan 0.000 0.450 80 L N 1.108 122.349 121.223 0.029 0.000 2.372 80 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 80 L C -0.680 176.227 176.870 0.060 0.000 0.989 80 L CA -0.517 54.341 54.840 0.030 0.000 0.841 80 L CB 2.010 44.087 42.059 0.030 0.000 1.225 80 L HN 0.596 nan 8.230 nan 0.000 0.414 81 E N 1.540 121.757 120.200 0.028 0.000 2.222 81 E HA 0.259 4.609 4.350 -0.000 0.000 0.267 81 E C -1.542 175.087 176.600 0.048 0.000 0.963 81 E CA -0.843 55.591 56.400 0.058 0.000 0.837 81 E CB 2.567 32.270 29.700 0.005 0.000 1.183 81 E HN 0.331 nan 8.360 nan 0.000 0.403 82 Y N 1.686 121.973 120.300 -0.020 0.000 2.313 82 Y HA 0.172 4.722 4.550 -0.000 0.000 0.332 82 Y C -0.741 175.125 175.900 -0.056 0.000 1.071 82 Y CA -0.282 57.801 58.100 -0.028 0.000 1.169 82 Y CB 0.896 39.354 38.460 -0.003 0.000 1.192 82 Y HN 0.296 nan 8.280 nan 0.000 0.487 83 D N 7.881 128.025 120.400 -0.427 0.000 2.481 83 D HA 0.305 4.945 4.640 -0.000 0.000 0.246 83 D C -2.353 173.727 176.300 -0.367 0.000 1.109 83 D CA -2.153 51.685 54.000 -0.269 0.000 0.845 83 D CB 2.586 43.254 40.800 -0.220 0.000 1.160 83 D HN 0.350 nan 8.370 nan 0.000 0.534 84 P HA 0.032 nan 4.420 nan 0.000 0.219 84 P C 0.663 177.956 177.300 -0.012 0.000 1.154 84 P CA 0.666 63.759 63.100 -0.012 0.000 0.826 84 P CB 0.435 32.225 31.700 0.149 0.000 0.795 85 N N -0.457 118.255 118.700 0.020 0.000 2.348 85 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 85 N C 1.083 176.585 175.510 -0.014 0.000 1.019 85 N CA 0.882 53.940 53.050 0.014 0.000 0.880 85 N CB -0.274 38.263 38.487 0.083 0.000 0.965 85 N HN 0.303 nan 8.380 nan 0.000 0.437 86 R N -1.500 118.976 120.500 -0.041 0.000 3.003 86 R HA 0.483 4.823 4.340 -0.000 0.000 0.251 86 R C 0.295 176.513 176.300 -0.137 0.000 1.265 86 R CA -0.319 55.748 56.100 -0.056 0.000 1.026 86 R CB 0.569 30.867 30.300 -0.003 0.000 1.307 86 R HN 0.011 nan 8.270 nan 0.000 0.475 87 S N -0.490 115.110 115.700 -0.166 0.000 2.499 87 S HA 0.254 4.724 4.470 -0.000 0.000 0.225 87 S C 1.204 175.642 174.600 -0.270 0.000 1.050 87 S CA 0.034 58.044 58.200 -0.316 0.000 0.928 87 S CB -0.066 62.873 63.200 -0.434 0.000 0.803 87 S HN 0.774 nan 8.310 nan 0.000 0.506 88 A N 2.092 124.822 122.820 -0.151 0.000 2.407 88 A HA 0.329 4.649 4.320 -0.000 0.000 0.257 88 A C 0.194 177.704 177.584 -0.123 0.000 1.131 88 A CA -0.107 51.876 52.037 -0.089 0.000 0.803 88 A CB -0.314 18.678 19.000 -0.013 0.000 1.083 88 A HN 0.605 nan 8.150 nan 0.000 0.512 89 N N 0.167 118.819 118.700 -0.080 0.000 2.706 89 N HA 0.306 5.046 4.740 -0.000 0.000 0.240 89 N C -0.619 174.836 175.510 -0.092 0.000 1.039 89 N CA -0.670 52.324 53.050 -0.093 0.000 0.888 89 N CB 0.218 38.679 38.487 -0.042 0.000 1.128 89 N HN 0.478 nan 8.380 nan 0.000 0.512 90 I N 2.055 122.529 120.570 -0.159 0.000 3.003 90 I HA -0.007 4.163 4.170 -0.000 0.000 0.294 90 I C 0.799 176.824 176.117 -0.154 0.000 1.237 90 I CA 0.473 61.643 61.300 -0.217 0.000 1.417 90 I CB 0.119 37.850 38.000 -0.448 0.000 1.340 90 I HN 0.419 nan 8.210 nan 0.000 0.594 91 A N 5.947 128.715 122.820 -0.087 0.000 2.455 91 A HA 0.567 4.887 4.320 -0.000 0.000 0.300 91 A C -0.495 177.167 177.584 0.131 0.000 1.040 91 A CA -0.545 51.496 52.037 0.006 0.000 0.697 91 A CB 1.377 20.374 19.000 -0.006 0.000 1.265 91 A HN 0.492 nan 8.150 nan 0.000 0.407 92 L N 1.562 122.867 121.223 0.136 0.000 2.416 92 L HA 0.450 4.790 4.340 -0.000 0.000 0.212 92 L C 1.268 178.087 176.870 -0.084 0.000 1.200 92 L CA 1.232 56.105 54.840 0.055 0.000 0.841 92 L CB 1.175 43.177 42.059 -0.095 0.000 1.299 92 L HN 0.979 nan 8.230 nan 0.000 0.538 93 V N -0.787 119.004 119.914 -0.205 0.000 3.417 93 V HA 0.197 4.317 4.120 -0.000 0.000 0.196 93 V C -0.416 175.481 176.094 -0.329 0.000 1.508 93 V CA 0.353 62.482 62.300 -0.286 0.000 1.178 93 V CB 0.145 31.729 31.823 -0.398 0.000 1.135 93 V HN 0.766 nan 8.190 nan 0.000 0.526 94 L N 1.737 122.777 121.223 -0.306 0.000 3.339 94 L HA -0.201 4.139 4.340 -0.000 0.000 0.610 94 L C -0.805 175.958 176.870 -0.179 0.000 1.015 94 L CA 0.828 55.541 54.840 -0.211 0.000 1.223 94 L CB -1.256 40.689 42.059 -0.189 0.000 1.327 94 L HN 0.462 nan 8.230 nan 0.000 0.716 95 Y N 4.207 124.467 120.300 -0.068 0.000 2.296 95 Y HA 0.169 4.719 4.550 -0.000 0.000 0.343 95 Y C 1.746 177.623 175.900 -0.040 0.000 1.292 95 Y CA -0.094 57.978 58.100 -0.045 0.000 1.490 95 Y CB 0.365 38.803 38.460 -0.036 0.000 1.359 95 Y HN 0.416 nan 8.280 nan 0.000 0.599 96 K N 0.453 120.952 120.400 0.165 0.000 2.504 96 K HA -0.113 4.207 4.320 -0.000 0.000 0.195 96 K C 0.378 177.016 176.600 0.063 0.000 1.036 96 K CA 0.813 57.147 56.287 0.077 0.000 0.984 96 K CB -0.171 32.365 32.500 0.060 0.000 0.788 96 K HN 0.594 nan 8.250 nan 0.000 0.488 97 D N 0.315 120.767 120.400 0.087 0.000 2.370 97 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 97 D C 0.913 177.238 176.300 0.041 0.000 1.143 97 D CA 0.204 54.228 54.000 0.039 0.000 0.834 97 D CB -0.037 40.761 40.800 -0.003 0.000 0.944 97 D HN 0.320 nan 8.370 nan 0.000 0.504 98 G N 0.948 109.777 108.800 0.048 0.000 2.205 98 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.269 98 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.269 98 G C 0.394 175.320 174.900 0.044 0.000 0.977 98 G CA 0.579 45.699 45.100 0.032 0.000 0.652 98 G HN 0.486 nan 8.290 nan 0.000 0.539 99 E N 0.415 120.663 120.200 0.080 0.000 2.301 99 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 99 E C 0.253 176.922 176.600 0.116 0.000 1.030 99 E CA -0.789 55.669 56.400 0.097 0.000 0.852 99 E CB 0.417 30.169 29.700 0.086 0.000 1.060 99 E HN 0.188 nan 8.360 nan 0.000 0.401 100 R N 3.362 123.900 120.500 0.064 0.000 2.514 100 R HA 0.545 4.885 4.340 -0.000 0.000 0.301 100 R C -0.113 176.171 176.300 -0.026 0.000 0.962 100 R CA -0.537 55.526 56.100 -0.061 0.000 0.882 100 R CB 1.686 31.841 30.300 -0.242 0.000 1.143 100 R HN 0.595 nan 8.270 nan 0.000 0.452 101 R N 0.976 121.408 120.500 -0.113 0.000 2.781 101 R HA 0.425 4.765 4.340 -0.000 0.000 0.269 101 R C -1.106 175.105 176.300 -0.147 0.000 1.025 101 R CA -0.876 55.172 56.100 -0.087 0.000 0.914 101 R CB 1.544 31.906 30.300 0.104 0.000 1.236 101 R HN 0.332 nan 8.270 nan 0.000 0.465 102 Y N 0.381 120.644 120.300 -0.061 0.000 2.534 102 Y HA 0.655 5.205 4.550 -0.000 0.000 0.329 102 Y C 0.159 175.975 175.900 -0.139 0.000 1.154 102 Y CA -0.879 57.159 58.100 -0.103 0.000 1.192 102 Y CB 1.300 39.697 38.460 -0.105 0.000 1.275 102 Y HN 0.320 nan 8.280 nan 0.000 0.491 103 I N 1.074 121.679 120.570 0.059 0.000 2.841 103 I HA 0.077 4.247 4.170 -0.000 0.000 0.298 103 I C -0.189 175.880 176.117 -0.079 0.000 1.304 103 I CA -0.745 60.523 61.300 -0.054 0.000 1.019 103 I CB 2.181 40.164 38.000 -0.028 0.000 1.282 103 I HN 0.321 nan 8.210 nan 0.000 0.432 104 L N 4.069 125.237 121.223 -0.092 0.000 2.129 104 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 104 L C 1.126 178.012 176.870 0.028 0.000 1.087 104 L CA 1.657 56.477 54.840 -0.034 0.000 0.757 104 L CB -1.097 40.966 42.059 0.008 0.000 0.896 104 L HN 0.880 nan 8.230 nan 0.000 0.434 105 A N -1.170 121.685 122.820 0.060 0.000 1.614 105 A HA -0.093 4.227 4.320 -0.000 0.000 0.247 105 A C -1.997 175.635 177.584 0.079 0.000 1.191 105 A CA 0.043 52.113 52.037 0.055 0.000 0.602 105 A CB -1.747 17.258 19.000 0.009 0.000 1.425 105 A HN 0.240 nan 8.150 nan 0.000 0.217 106 P HA 0.179 nan 4.420 nan 0.000 0.307 106 P C 1.087 178.360 177.300 -0.045 0.000 1.306 106 P CA -0.231 62.842 63.100 -0.045 0.000 0.742 106 P CB 0.557 32.154 31.700 -0.170 0.000 1.349 107 K N -0.709 119.643 120.400 -0.080 0.000 2.074 107 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 107 K C 1.588 178.169 176.600 -0.032 0.000 1.048 107 K CA 1.819 58.077 56.287 -0.048 0.000 0.926 107 K CB -1.147 31.315 32.500 -0.064 0.000 0.713 107 K HN 0.583 nan 8.250 nan 0.000 0.444 108 G N 1.845 110.623 108.800 -0.036 0.000 3.197 108 G HA2 0.164 4.124 3.960 -0.000 0.000 0.257 108 G HA3 0.164 4.124 3.960 -0.000 0.000 0.257 108 G C 0.402 175.293 174.900 -0.014 0.000 0.835 108 G CA -0.275 44.811 45.100 -0.023 0.000 2.001 108 G HN 0.228 nan 8.290 nan 0.000 0.625 109 L N -0.451 120.767 121.223 -0.009 0.000 2.933 109 L HA 0.285 4.625 4.340 -0.000 0.000 0.258 109 L C 1.208 178.075 176.870 -0.004 0.000 1.253 109 L CA -0.499 54.340 54.840 -0.003 0.000 1.096 109 L CB -0.578 41.484 42.059 0.004 0.000 1.432 109 L HN -0.012 nan 8.230 nan 0.000 0.418 110 K N 2.646 123.041 120.400 -0.008 0.000 2.160 110 K HA 0.159 4.479 4.320 -0.000 0.000 0.263 110 K C 0.648 177.241 176.600 -0.012 0.000 1.120 110 K CA 0.317 56.599 56.287 -0.009 0.000 1.115 110 K CB -0.120 32.373 32.500 -0.012 0.000 0.971 110 K HN 0.411 nan 8.250 nan 0.000 0.400 111 A N 4.129 126.945 122.820 -0.007 0.000 2.752 111 A HA 0.393 4.713 4.320 -0.000 0.000 0.292 111 A C 1.123 178.698 177.584 -0.015 0.000 1.597 111 A CA 0.481 52.513 52.037 -0.009 0.000 1.241 111 A CB -1.034 17.968 19.000 0.003 0.000 1.061 111 A HN 1.039 nan 8.150 nan 0.000 0.576 112 G N 1.378 110.163 108.800 -0.025 0.000 2.507 112 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.205 112 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.205 112 G C -0.121 174.760 174.900 -0.031 0.000 0.996 112 G CA 0.033 45.116 45.100 -0.029 0.000 0.776 112 G HN 0.608 nan 8.290 nan 0.000 0.532 113 D N 0.275 120.656 120.400 -0.031 0.000 2.447 113 D HA 0.578 5.218 4.640 -0.000 0.000 0.265 113 D C 0.434 176.711 176.300 -0.040 0.000 1.250 113 D CA 0.177 54.160 54.000 -0.029 0.000 1.046 113 D CB 0.771 41.557 40.800 -0.023 0.000 1.095 113 D HN 0.234 nan 8.370 nan 0.000 0.555 114 Q N -0.353 119.428 119.800 -0.032 0.000 2.377 114 Q HA 0.673 5.013 4.340 -0.000 0.000 0.271 114 Q C -0.793 175.190 176.000 -0.028 0.000 1.077 114 Q CA -0.722 55.059 55.803 -0.036 0.000 0.820 114 Q CB 2.101 30.826 28.738 -0.022 0.000 1.347 114 Q HN 0.517 nan 8.270 nan 0.000 0.444 115 I N -2.222 118.328 120.570 -0.033 0.000 3.279 115 I HA 0.671 4.840 4.170 -0.000 0.000 0.315 115 I C -1.311 174.821 176.117 0.025 0.000 1.225 115 I CA -0.755 60.539 61.300 -0.009 0.000 0.947 115 I CB 2.488 40.475 38.000 -0.021 0.000 1.293 115 I HN 0.715 nan 8.210 nan 0.000 0.468 116 Q N 0.726 120.560 119.800 0.058 0.000 2.776 116 Q HA 0.694 5.033 4.340 -0.000 0.000 0.347 116 Q C -1.881 174.177 176.000 0.097 0.000 0.749 116 Q CA -0.369 55.496 55.803 0.105 0.000 0.866 116 Q CB 2.321 31.104 28.738 0.075 0.000 1.270 116 Q HN 1.072 nan 8.270 nan 0.000 0.512 117 S N -1.436 114.314 115.700 0.083 0.000 2.627 117 S HA 0.863 5.333 4.470 -0.000 0.000 0.268 117 S C -0.460 174.163 174.600 0.038 0.000 1.130 117 S CA -0.267 57.970 58.200 0.061 0.000 0.819 117 S CB 1.180 64.425 63.200 0.074 0.000 1.100 117 S HN 1.492 nan 8.310 nan 0.000 0.465 118 G N -0.555 108.262 108.800 0.029 0.000 2.355 118 G HA2 0.264 4.224 3.960 -0.000 0.000 0.619 118 G HA3 0.264 4.224 3.960 -0.000 0.000 0.619 118 G C 0.146 175.056 174.900 0.016 0.000 1.337 118 G CA -0.229 44.881 45.100 0.017 0.000 0.993 118 G HN 1.542 nan 8.290 nan 0.000 0.599 119 V N 0.836 120.757 119.914 0.012 0.000 2.324 119 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 119 V C 2.576 178.678 176.094 0.012 0.000 1.060 119 V CA 3.224 65.531 62.300 0.011 0.000 1.042 119 V CB -1.060 30.767 31.823 0.008 0.000 0.650 119 V HN 0.959 nan 8.190 nan 0.000 0.450 120 D N 0.860 121.267 120.400 0.012 0.000 1.992 120 D HA 0.280 4.919 4.640 -0.000 0.000 0.280 120 D C 1.133 177.443 176.300 0.016 0.000 1.060 120 D CA 0.721 54.729 54.000 0.012 0.000 0.877 120 D CB -0.986 39.821 40.800 0.011 0.000 1.010 120 D HN 0.728 nan 8.370 nan 0.000 0.385 121 A N -0.374 122.458 122.820 0.018 0.000 6.624 121 A HA 0.253 4.573 4.320 -0.000 0.000 0.256 121 A C 0.104 177.699 177.584 0.019 0.000 2.105 121 A CA 0.794 52.845 52.037 0.023 0.000 0.727 121 A CB -1.606 17.411 19.000 0.029 0.000 1.026 121 A HN 1.558 nan 8.150 nan 0.000 0.385 122 A N -0.776 122.057 122.820 0.020 0.000 2.356 122 A HA 0.648 4.968 4.320 -0.000 0.000 0.310 122 A C 0.214 177.809 177.584 0.017 0.000 1.075 122 A CA 0.217 52.264 52.037 0.016 0.000 0.746 122 A CB 0.853 19.860 19.000 0.013 0.000 1.221 122 A HN 2.211 nan 8.150 nan 0.000 0.443 123 I N 2.612 123.191 120.570 0.015 0.000 3.115 123 I HA 0.055 4.225 4.170 -0.000 0.000 0.298 123 I C -0.077 176.047 176.117 0.012 0.000 1.162 123 I CA 1.002 62.312 61.300 0.015 0.000 1.648 123 I CB -0.637 37.370 38.000 0.012 0.000 1.551 123 I HN 0.583 nan 8.210 nan 0.000 0.764 124 K N 9.146 129.556 120.400 0.016 0.000 2.498 124 K HA 0.556 4.876 4.320 -0.000 0.000 0.254 124 K C -2.801 173.809 176.600 0.017 0.000 0.933 124 K CA -1.810 54.484 56.287 0.011 0.000 0.806 124 K CB 2.382 34.887 32.500 0.009 0.000 1.301 124 K HN 0.172 nan 8.250 nan 0.000 0.432 125 P HA 0.047 nan 4.420 nan 0.000 0.263 125 P C 0.274 177.588 177.300 0.023 0.000 1.195 125 P CA 0.913 64.017 63.100 0.007 0.000 0.762 125 P CB 0.542 32.226 31.700 -0.026 0.000 0.799 126 G N 2.261 111.098 108.800 0.063 0.000 2.154 126 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.186 126 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.186 126 G C -0.317 174.618 174.900 0.058 0.000 1.000 126 G CA -0.581 44.559 45.100 0.065 0.000 0.664 126 G HN 0.575 nan 8.290 nan 0.000 0.513 127 N N 0.648 119.389 118.700 0.068 0.000 2.410 127 N HA 0.572 5.312 4.740 -0.000 0.000 0.287 127 N C -0.140 175.412 175.510 0.069 0.000 1.044 127 N CA -0.232 52.855 53.050 0.061 0.000 0.881 127 N CB 1.565 40.081 38.487 0.047 0.000 1.405 127 N HN 0.103 nan 8.380 nan 0.000 0.490 128 T N 1.970 116.565 114.554 0.068 0.000 2.918 128 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 128 T C -0.165 174.565 174.700 0.051 0.000 1.045 128 T CA 0.076 62.212 62.100 0.060 0.000 1.114 128 T CB 0.227 69.130 68.868 0.058 0.000 0.965 128 T HN 0.329 nan 8.240 nan 0.000 0.540 129 L N 3.610 124.859 121.223 0.044 0.000 2.735 129 L HA 0.327 4.667 4.340 -0.000 0.000 0.258 129 L C -2.561 174.327 176.870 0.029 0.000 0.920 129 L CA -1.871 52.990 54.840 0.035 0.000 0.958 129 L CB 2.620 44.700 42.059 0.035 0.000 1.499 129 L HN 0.399 nan 8.230 nan 0.000 0.441 130 P HA 0.085 nan 4.420 nan 0.000 0.265 130 P C 0.706 178.015 177.300 0.014 0.000 1.222 130 P CA -0.115 62.994 63.100 0.015 0.000 0.767 130 P CB 0.939 32.646 31.700 0.011 0.000 0.801 131 M N 2.594 122.202 119.600 0.013 0.000 2.252 131 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 131 M C 2.156 178.462 176.300 0.010 0.000 1.077 131 M CA 1.878 57.186 55.300 0.013 0.000 1.066 131 M CB -0.541 32.064 32.600 0.007 0.000 1.380 131 M HN 0.276 nan 8.290 nan 0.000 0.412 132 R N 0.686 121.190 120.500 0.006 0.000 2.200 132 R HA -0.144 4.195 4.340 -0.000 0.000 0.234 132 R C 1.286 177.593 176.300 0.011 0.000 1.127 132 R CA 1.671 57.776 56.100 0.008 0.000 0.989 132 R CB -0.137 30.167 30.300 0.008 0.000 0.869 132 R HN 0.457 nan 8.270 nan 0.000 0.459 133 N N -0.056 118.652 118.700 0.012 0.000 2.606 133 N HA 0.044 4.784 4.740 -0.000 0.000 0.208 133 N C 0.568 176.087 175.510 0.015 0.000 1.046 133 N CA 0.511 53.569 53.050 0.013 0.000 0.891 133 N CB -0.430 38.065 38.487 0.014 0.000 1.344 133 N HN 0.249 nan 8.380 nan 0.000 0.437 134 I N 1.746 122.326 120.570 0.018 0.000 3.058 134 I HA 0.043 4.212 4.170 -0.000 0.000 0.299 134 I C -1.995 174.132 176.117 0.017 0.000 1.238 134 I CA -0.865 60.447 61.300 0.020 0.000 1.423 134 I CB -0.173 37.843 38.000 0.026 0.000 1.330 134 I HN -0.019 nan 8.210 nan 0.000 0.589 135 P HA 0.109 nan 4.420 nan 0.000 0.314 135 P C -0.897 176.412 177.300 0.015 0.000 1.376 135 P CA -0.051 63.057 63.100 0.013 0.000 0.821 135 P CB 0.183 31.889 31.700 0.011 0.000 1.691 136 V N -2.632 117.290 119.914 0.014 0.000 3.040 136 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 136 V C 0.885 176.989 176.094 0.015 0.000 1.115 136 V CA 0.009 62.319 62.300 0.016 0.000 0.998 136 V CB 0.855 32.687 31.823 0.014 0.000 1.042 136 V HN 0.847 nan 8.190 nan 0.000 0.433 137 G N 2.517 111.329 108.800 0.020 0.000 2.244 137 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.274 137 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.274 137 G C 0.481 175.390 174.900 0.015 0.000 1.002 137 G CA 0.765 45.877 45.100 0.020 0.000 0.740 137 G HN 0.767 nan 8.290 nan 0.000 0.516 138 S N -0.764 114.946 115.700 0.017 0.000 2.650 138 S HA 0.386 4.856 4.470 -0.000 0.000 0.251 138 S C 1.987 176.593 174.600 0.010 0.000 1.325 138 S CA 0.667 58.873 58.200 0.010 0.000 0.967 138 S CB 0.552 63.763 63.200 0.018 0.000 1.000 138 S HN 1.007 nan 8.310 nan 0.000 0.584 139 T N -2.220 112.332 114.554 -0.003 0.000 3.057 139 T HA 0.239 4.589 4.350 -0.000 0.000 0.254 139 T C 1.012 175.746 174.700 0.058 0.000 1.094 139 T CA 0.386 62.476 62.100 -0.018 0.000 1.088 139 T CB -0.798 68.019 68.868 -0.085 0.000 0.934 139 T HN 0.459 nan 8.240 nan 0.000 0.497 140 V N 0.854 120.810 119.914 0.070 0.000 0.691 140 V HA -0.292 3.828 4.120 -0.000 0.000 0.092 140 V C 0.803 177.017 176.094 0.201 0.000 0.772 140 V CA 1.660 64.031 62.300 0.117 0.000 3.097 140 V CB -1.749 30.145 31.823 0.118 0.000 0.183 140 V HN 1.067 nan 8.190 nan 0.000 0.070 141 H N -1.061 118.058 119.070 0.081 0.000 3.562 141 H HA 0.016 4.572 4.556 -0.000 0.000 0.248 141 H C 0.231 175.609 175.328 0.083 0.000 1.600 141 H CA 0.005 56.106 56.048 0.089 0.000 1.379 141 H CB -0.330 29.475 29.762 0.071 0.000 1.738 141 H HN 0.798 nan 8.280 nan 0.000 0.903 142 N N 2.387 121.018 118.700 -0.115 0.000 2.670 142 N HA 0.119 4.859 4.740 -0.000 0.000 0.296 142 N C -0.769 174.741 175.510 -0.001 0.000 1.216 142 N CA 0.178 53.153 53.050 -0.124 0.000 1.123 142 N CB -0.064 38.279 38.487 -0.240 0.000 1.459 142 N HN 0.378 nan 8.380 nan 0.000 0.509 143 V N 1.438 121.374 119.914 0.037 0.000 3.139 143 V HA -0.010 4.110 4.120 -0.000 0.000 0.307 143 V C 0.802 176.904 176.094 0.013 0.000 1.095 143 V CA 0.042 62.361 62.300 0.032 0.000 1.160 143 V CB 0.838 32.682 31.823 0.036 0.000 1.003 143 V HN 0.600 nan 8.190 nan 0.000 0.489 144 E N 3.292 123.497 120.200 0.010 0.000 2.155 144 E HA 0.295 4.644 4.350 -0.000 0.000 0.264 144 E C 0.583 177.178 176.600 -0.007 0.000 0.886 144 E CA -0.723 55.678 56.400 0.002 0.000 0.752 144 E CB 1.078 30.785 29.700 0.012 0.000 1.133 144 E HN 0.603 nan 8.360 nan 0.000 0.414 145 M N 2.486 122.077 119.600 -0.014 0.000 3.554 145 M HA -0.162 4.318 4.480 -0.000 0.000 0.291 145 M C 0.839 177.139 176.300 -0.001 0.000 1.046 145 M CA 1.937 57.233 55.300 -0.007 0.000 1.059 145 M CB -0.940 31.648 32.600 -0.019 0.000 1.183 145 M HN 0.447 nan 8.290 nan 0.000 0.607 146 K N -0.216 120.184 120.400 0.001 0.000 2.149 146 K HA 0.041 4.361 4.320 -0.000 0.000 0.245 146 K C -1.383 175.214 176.600 -0.005 0.000 1.024 146 K CA -1.128 55.163 56.287 0.007 0.000 0.899 146 K CB 0.245 32.753 32.500 0.013 0.000 1.038 146 K HN 0.112 nan 8.250 nan 0.000 0.496 147 P HA -0.171 nan 4.420 nan 0.000 0.218 147 P C 0.450 177.752 177.300 0.002 0.000 1.146 147 P CA 1.641 64.735 63.100 -0.009 0.000 0.813 147 P CB 0.281 31.979 31.700 -0.003 0.000 0.778 148 G N -1.904 106.901 108.800 0.008 0.000 4.385 148 G HA2 0.084 4.044 3.960 -0.000 0.000 0.283 148 G HA3 0.084 4.044 3.960 -0.000 0.000 0.283 148 G C 1.090 176.000 174.900 0.016 0.000 1.020 148 G CA -0.086 45.022 45.100 0.013 0.000 0.790 148 G HN 0.057 nan 8.290 nan 0.000 0.420 149 K N 1.295 121.701 120.400 0.010 0.000 1.969 149 K HA 0.162 4.482 4.320 -0.000 0.000 0.223 149 K C 1.557 178.166 176.600 0.015 0.000 1.048 149 K CA 2.292 58.582 56.287 0.005 0.000 0.983 149 K CB -0.446 32.048 32.500 -0.009 0.000 0.738 149 K HN 0.608 nan 8.250 nan 0.000 0.446 150 G N -2.151 106.658 108.800 0.015 0.000 3.829 150 G HA2 0.332 4.292 3.960 -0.000 0.000 0.226 150 G HA3 0.332 4.292 3.960 -0.000 0.000 0.226 150 G C -0.066 174.858 174.900 0.041 0.000 1.243 150 G CA 0.139 45.269 45.100 0.050 0.000 1.211 150 G HN 0.781 nan 8.290 nan 0.000 0.641 151 G N -0.372 108.438 108.800 0.017 0.000 3.295 151 G HA2 0.072 4.032 3.960 -0.000 0.000 0.627 151 G HA3 0.072 4.032 3.960 -0.000 0.000 0.627 151 G C 0.166 174.991 174.900 -0.125 0.000 0.847 151 G CA 0.535 45.634 45.100 -0.001 0.000 0.907 151 G HN 1.005 nan 8.290 nan 0.000 0.502 152 Q N 0.593 120.328 119.800 -0.108 0.000 2.040 152 Q HA 0.292 4.632 4.340 -0.000 0.000 0.212 152 Q C 0.808 176.752 176.000 -0.094 0.000 0.766 152 Q CA -0.207 55.502 55.803 -0.157 0.000 0.967 152 Q CB 0.941 29.597 28.738 -0.138 0.000 1.202 152 Q HN 0.620 nan 8.270 nan 0.000 0.446 153 L N 0.758 121.952 121.223 -0.047 0.000 2.334 153 L HA 0.757 5.097 4.340 -0.000 0.000 0.275 153 L C 0.158 177.031 176.870 0.006 0.000 1.036 153 L CA -1.077 53.751 54.840 -0.019 0.000 0.807 153 L CB 1.380 43.438 42.059 -0.001 0.000 1.231 153 L HN 0.151 nan 8.230 nan 0.000 0.438 154 A N 2.363 125.189 122.820 0.011 0.000 2.251 154 A HA -0.216 4.104 4.320 -0.000 0.000 0.283 154 A C 1.016 178.646 177.584 0.077 0.000 1.415 154 A CA 1.101 53.166 52.037 0.046 0.000 0.742 154 A CB -1.044 18.012 19.000 0.094 0.000 1.151 154 A HN 0.962 nan 8.150 nan 0.000 0.354 155 R N 0.391 120.919 120.500 0.046 0.000 2.164 155 R HA 0.189 4.529 4.340 -0.000 0.000 0.198 155 R C 1.591 177.936 176.300 0.075 0.000 1.028 155 R CA 0.827 56.972 56.100 0.075 0.000 1.083 155 R CB 0.092 30.422 30.300 0.049 0.000 1.026 155 R HN 0.819 nan 8.270 nan 0.000 0.514 156 S N 0.395 116.112 115.700 0.029 0.000 2.580 156 S HA 0.268 4.738 4.470 -0.000 0.000 0.261 156 S C 0.300 174.906 174.600 0.010 0.000 1.366 156 S CA -0.228 57.969 58.200 -0.005 0.000 0.996 156 S CB 0.466 63.653 63.200 -0.022 0.000 0.902 156 S HN 0.324 nan 8.310 nan 0.000 0.566 157 A N 1.255 124.048 122.820 -0.044 0.000 2.448 157 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 157 A C 1.679 179.289 177.584 0.042 0.000 1.080 157 A CA 0.295 52.325 52.037 -0.011 0.000 0.779 157 A CB -1.252 17.701 19.000 -0.079 0.000 1.026 157 A HN 2.198 nan 8.150 nan 0.000 0.499 158 G N 0.225 109.069 108.800 0.074 0.000 2.322 158 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 158 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 158 G C 0.876 175.847 174.900 0.119 0.000 0.992 158 G CA 1.819 46.982 45.100 0.106 0.000 0.624 158 G HN 2.275 nan 8.290 nan 0.000 0.543 159 T N -0.718 113.874 114.554 0.063 0.000 2.855 159 T HA 0.495 4.845 4.350 -0.000 0.000 0.322 159 T C -0.186 174.587 174.700 0.122 0.000 1.088 159 T CA 0.893 62.991 62.100 -0.003 0.000 1.104 159 T CB 1.266 70.147 68.868 0.021 0.000 0.996 159 T HN 1.965 nan 8.240 nan 0.000 0.549 160 Y N -1.591 118.746 120.300 0.062 0.000 2.583 160 Y HA 0.591 5.141 4.550 -0.000 0.000 0.330 160 Y C -1.784 174.147 175.900 0.053 0.000 1.185 160 Y CA -1.769 56.367 58.100 0.059 0.000 1.107 160 Y CB 0.152 38.620 38.460 0.014 0.000 1.344 160 Y HN 0.597 nan 8.280 nan 0.000 0.463 161 V N 2.792 122.890 119.914 0.307 0.000 3.019 161 V HA 0.601 4.721 4.120 -0.000 0.000 0.317 161 V C -0.801 175.430 176.094 0.229 0.000 1.094 161 V CA -0.907 61.515 62.300 0.204 0.000 1.000 161 V CB 1.955 33.849 31.823 0.119 0.000 1.060 161 V HN 0.815 nan 8.190 nan 0.000 0.443 162 Q N 2.072 121.970 119.800 0.163 0.000 2.290 162 Q HA 0.444 4.784 4.340 -0.000 0.000 0.269 162 Q C -1.090 174.956 176.000 0.076 0.000 1.016 162 Q CA -0.621 55.254 55.803 0.120 0.000 0.754 162 Q CB 2.054 30.871 28.738 0.130 0.000 1.247 162 Q HN 0.570 nan 8.270 nan 0.000 0.451 163 I N 2.046 122.651 120.570 0.058 0.000 3.246 163 I HA -0.026 4.144 4.170 -0.000 0.000 0.280 163 I C 1.120 177.260 176.117 0.038 0.000 1.239 163 I CA 0.373 61.699 61.300 0.043 0.000 1.336 163 I CB 0.576 38.596 38.000 0.034 0.000 1.383 163 I HN 0.518 nan 8.210 nan 0.000 0.617 164 V N 0.765 120.698 119.914 0.032 0.000 3.155 164 V HA 0.489 4.609 4.120 -0.000 0.000 0.225 164 V C 0.205 176.313 176.094 0.024 0.000 1.462 164 V CA 0.593 62.910 62.300 0.028 0.000 1.270 164 V CB 0.597 32.438 31.823 0.031 0.000 1.112 164 V HN 0.941 nan 8.190 nan 0.000 0.479 165 A N 1.118 123.952 122.820 0.024 0.000 2.515 165 A HA 0.853 5.173 4.320 -0.000 0.000 0.292 165 A C -1.505 176.094 177.584 0.024 0.000 1.065 165 A CA -0.633 51.417 52.037 0.022 0.000 0.641 165 A CB 1.321 20.333 19.000 0.020 0.000 1.306 165 A HN 0.445 nan 8.150 nan 0.000 0.441 166 R N 0.516 121.030 120.500 0.024 0.000 2.533 166 R HA 0.670 5.010 4.340 -0.000 0.000 0.288 166 R C -2.117 174.200 176.300 0.030 0.000 1.039 166 R CA -0.590 55.529 56.100 0.031 0.000 0.909 166 R CB 1.629 31.945 30.300 0.026 0.000 1.195 166 R HN 0.425 nan 8.270 nan 0.000 0.438 167 D N 2.792 123.216 120.400 0.041 0.000 2.514 167 D HA 0.327 4.967 4.640 -0.000 0.000 0.267 167 D C 0.922 177.236 176.300 0.024 0.000 1.165 167 D CA 0.771 54.784 54.000 0.022 0.000 0.958 167 D CB 1.395 42.198 40.800 0.005 0.000 0.992 167 D HN 0.898 nan 8.370 nan 0.000 0.506 168 G N 1.665 110.480 108.800 0.025 0.000 5.347 168 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.299 168 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.299 168 G C 0.945 175.877 174.900 0.053 0.000 1.492 168 G CA 0.132 45.247 45.100 0.026 0.000 0.991 168 G HN 0.717 nan 8.290 nan 0.000 0.749 169 A N -1.346 121.537 122.820 0.104 0.000 2.628 169 A HA 0.698 5.018 4.320 -0.000 0.000 0.267 169 A C -0.164 177.574 177.584 0.257 0.000 1.159 169 A CA 0.339 52.467 52.037 0.151 0.000 0.972 169 A CB 0.639 19.734 19.000 0.158 0.000 1.211 169 A HN 0.802 nan 8.150 nan 0.000 0.576 170 Y N -0.096 120.168 120.300 -0.059 0.000 2.328 170 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 170 Y C -0.166 175.700 175.900 -0.056 0.000 0.960 170 Y CA -1.303 56.748 58.100 -0.082 0.000 1.134 170 Y CB 1.851 40.231 38.460 -0.133 0.000 1.166 170 Y HN -0.059 nan 8.280 nan 0.000 0.464 171 V N 2.802 122.709 119.914 -0.011 0.000 2.472 171 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 171 V C 0.101 176.195 176.094 0.001 0.000 1.037 171 V CA -0.777 61.523 62.300 0.001 0.000 0.908 171 V CB 1.821 33.634 31.823 -0.015 0.000 0.985 171 V HN 0.757 nan 8.190 nan 0.000 0.454 172 T N 6.626 121.193 114.554 0.022 0.000 2.874 172 T HA 0.543 4.893 4.350 -0.000 0.000 0.321 172 T C -0.477 174.241 174.700 0.029 0.000 1.075 172 T CA -0.637 61.480 62.100 0.028 0.000 0.966 172 T CB -0.189 68.701 68.868 0.035 0.000 1.001 172 T HN 0.498 nan 8.240 nan 0.000 0.476 173 L N 2.389 123.630 121.223 0.030 0.000 2.492 173 L HA 0.745 5.085 4.340 -0.000 0.000 0.263 173 L C -0.004 176.892 176.870 0.043 0.000 1.062 173 L CA -1.397 53.466 54.840 0.039 0.000 0.817 173 L CB 0.722 42.805 42.059 0.041 0.000 1.441 173 L HN 0.656 nan 8.230 nan 0.000 0.493 174 R N 0.791 121.321 120.500 0.051 0.000 2.468 174 R HA 0.592 4.931 4.340 -0.000 0.000 0.302 174 R C -0.970 175.354 176.300 0.038 0.000 1.041 174 R CA -0.571 55.556 56.100 0.046 0.000 0.899 174 R CB 1.035 31.368 30.300 0.055 0.000 1.167 174 R HN 0.707 nan 8.270 nan 0.000 0.483 175 L N 2.881 124.115 121.223 0.017 0.000 2.479 175 L HA 0.166 4.506 4.340 -0.000 0.000 0.270 175 L C 1.908 178.746 176.870 -0.053 0.000 1.236 175 L CA -0.486 54.348 54.840 -0.010 0.000 0.823 175 L CB 0.334 42.388 42.059 -0.009 0.000 1.098 175 L HN 0.522 nan 8.230 nan 0.000 0.500 176 R N 0.819 121.249 120.500 -0.116 0.000 2.152 176 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 176 R C 2.168 178.401 176.300 -0.111 0.000 1.117 176 R CA 1.574 57.552 56.100 -0.203 0.000 0.981 176 R CB -0.577 29.566 30.300 -0.262 0.000 0.870 176 R HN 0.880 nan 8.270 nan 0.000 0.451 177 S N -1.092 114.570 115.700 -0.065 0.000 2.547 177 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 177 S C 1.207 175.795 174.600 -0.021 0.000 0.980 177 S CA 0.811 58.989 58.200 -0.036 0.000 0.941 177 S CB -0.055 63.131 63.200 -0.023 0.000 0.763 177 S HN 0.469 nan 8.310 nan 0.000 0.532 178 G N 0.670 109.459 108.800 -0.020 0.000 2.160 178 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 178 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 178 G C -0.304 174.602 174.900 0.009 0.000 1.022 178 G CA 0.272 45.372 45.100 0.000 0.000 0.741 178 G HN 0.802 nan 8.290 nan 0.000 0.508 179 E N -0.443 119.762 120.200 0.009 0.000 2.212 179 E HA 0.669 5.019 4.350 -0.000 0.000 0.270 179 E C 0.270 176.886 176.600 0.027 0.000 0.956 179 E CA -1.295 55.115 56.400 0.018 0.000 0.825 179 E CB 0.443 30.152 29.700 0.015 0.000 1.167 179 E HN 0.011 nan 8.360 nan 0.000 0.400 180 M N 3.773 123.392 119.600 0.033 0.000 2.111 180 M HA 0.323 4.803 4.480 -0.000 0.000 0.351 180 M C -0.296 176.035 176.300 0.052 0.000 1.214 180 M CA -0.215 55.109 55.300 0.039 0.000 1.120 180 M CB 0.163 32.785 32.600 0.037 0.000 1.443 180 M HN 0.361 nan 8.290 nan 0.000 0.429 181 R N 2.056 122.588 120.500 0.053 0.000 2.720 181 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 181 R C -0.299 176.038 176.300 0.063 0.000 0.991 181 R CA -0.463 55.681 56.100 0.072 0.000 1.010 181 R CB 2.079 32.417 30.300 0.063 0.000 1.141 181 R HN 0.572 nan 8.270 nan 0.000 0.494 182 K N 0.304 120.752 120.400 0.079 0.000 2.280 182 K HA 0.634 4.953 4.320 -0.000 0.000 0.234 182 K C -0.903 175.655 176.600 -0.070 0.000 1.028 182 K CA -0.884 55.410 56.287 0.013 0.000 0.882 182 K CB 2.068 34.587 32.500 0.030 0.000 1.194 182 K HN 0.204 nan 8.250 nan 0.000 0.458 183 V N 0.073 119.836 119.914 -0.252 0.000 3.203 183 V HA 0.087 4.207 4.120 -0.000 0.000 0.305 183 V C -0.559 175.087 176.094 -0.745 0.000 1.361 183 V CA -0.486 61.604 62.300 -0.349 0.000 1.066 183 V CB 2.286 34.018 31.823 -0.152 0.000 1.085 183 V HN 0.835 nan 8.190 nan 0.000 0.456 184 E N 0.807 120.679 120.200 -0.547 0.000 2.489 184 E HA 0.263 4.613 4.350 -0.000 0.000 0.193 184 E C 1.233 177.698 176.600 -0.226 0.000 1.057 184 E CA 0.757 56.847 56.400 -0.516 0.000 0.866 184 E CB 0.520 30.069 29.700 -0.253 0.000 0.916 184 E HN 0.978 nan 8.360 nan 0.000 0.500 185 A N 1.626 124.343 122.820 -0.172 0.000 1.467 185 A HA -0.353 3.967 4.320 -0.000 0.000 0.224 185 A C 1.317 178.877 177.584 -0.039 0.000 0.387 185 A CA 2.069 54.065 52.037 -0.069 0.000 1.098 185 A CB -1.795 17.189 19.000 -0.027 0.000 1.464 185 A HN 0.362 nan 8.150 nan 0.000 0.719 186 D N 0.546 120.926 120.400 -0.033 0.000 2.389 186 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 186 D C 0.773 177.065 176.300 -0.014 0.000 0.974 186 D CA 1.039 55.031 54.000 -0.014 0.000 0.923 186 D CB -1.100 39.697 40.800 -0.006 0.000 0.892 186 D HN 0.759 nan 8.370 nan 0.000 0.518 187 C N 2.500 121.784 119.300 -0.027 0.000 2.632 187 C HA 0.260 4.720 4.460 -0.000 0.000 0.415 187 C C 1.298 176.287 174.990 -0.001 0.000 1.332 187 C CA -1.219 57.789 59.018 -0.017 0.000 1.874 187 C CB -0.291 27.430 27.740 -0.031 0.000 2.596 187 C HN 0.195 nan 8.230 nan 0.000 0.590 188 R N 2.248 122.755 120.500 0.011 0.000 2.919 188 R HA 0.392 4.732 4.340 -0.000 0.000 0.284 188 R C 0.842 177.157 176.300 0.026 0.000 1.104 188 R CA 0.343 56.456 56.100 0.021 0.000 1.207 188 R CB 0.077 30.394 30.300 0.029 0.000 1.162 188 R HN 0.884 nan 8.270 nan 0.000 0.561 189 A N -0.691 122.151 122.820 0.036 0.000 2.011 189 A HA 0.083 4.403 4.320 -0.000 0.000 0.170 189 A C -0.090 177.533 177.584 0.064 0.000 1.938 189 A CA 0.433 52.498 52.037 0.047 0.000 1.498 189 A CB -0.243 18.787 19.000 0.050 0.000 1.619 189 A HN 0.988 nan 8.150 nan 0.000 0.343 190 T N -0.526 114.069 114.554 0.069 0.000 0.543 190 T HA -0.113 4.237 4.350 -0.000 0.000 0.774 190 T C -0.155 174.640 174.700 0.158 0.000 0.992 190 T CA 0.862 63.019 62.100 0.096 0.000 4.075 190 T CB -1.820 67.091 68.868 0.070 0.000 2.302 190 T HN 0.987 nan 8.240 nan 0.000 0.398 191 L N 4.590 125.894 121.223 0.134 0.000 2.488 191 L HA 0.758 5.098 4.340 -0.000 0.000 0.249 191 L C 1.814 178.750 176.870 0.110 0.000 1.151 191 L CA 0.691 55.598 54.840 0.112 0.000 0.806 191 L CB 0.395 42.487 42.059 0.055 0.000 1.261 191 L HN 1.669 nan 8.230 nan 0.000 0.484 192 G N 0.447 109.239 108.800 -0.013 0.000 2.447 192 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.220 192 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.220 192 G C -1.104 173.580 174.900 -0.359 0.000 1.261 192 G CA -0.707 44.295 45.100 -0.164 0.000 1.000 192 G HN 0.566 nan 8.290 nan 0.000 0.515 193 E N -1.087 118.794 120.200 -0.531 0.000 2.367 193 E HA 0.412 4.762 4.350 -0.000 0.000 0.292 193 E C -0.074 176.306 176.600 -0.366 0.000 0.900 193 E CA -0.612 55.539 56.400 -0.416 0.000 0.807 193 E CB 2.533 32.139 29.700 -0.158 0.000 1.337 193 E HN 1.235 nan 8.360 nan 0.000 0.394 194 V N 3.364 123.102 119.914 -0.293 0.000 2.839 194 V HA -0.080 4.040 4.120 -0.000 0.000 0.296 194 V C 0.942 177.052 176.094 0.027 0.000 1.239 194 V CA 1.704 64.063 62.300 0.098 0.000 1.349 194 V CB 0.184 32.149 31.823 0.237 0.000 0.852 194 V HN 0.773 nan 8.190 nan 0.000 0.504 195 G N 4.858 113.676 108.800 0.031 0.000 2.466 195 G HA2 0.199 4.159 3.960 -0.000 0.000 0.279 195 G HA3 0.199 4.159 3.960 -0.000 0.000 0.279 195 G C 0.606 175.523 174.900 0.029 0.000 1.410 195 G CA 0.578 45.688 45.100 0.018 0.000 1.065 195 G HN 1.398 nan 8.290 nan 0.000 0.547 196 N N -2.303 116.416 118.700 0.032 0.000 3.788 196 N HA -0.324 4.416 4.740 -0.000 0.000 0.214 196 N C 1.805 177.357 175.510 0.071 0.000 0.294 196 N CA 4.277 57.359 53.050 0.053 0.000 2.466 196 N CB -1.422 37.093 38.487 0.047 0.000 1.407 196 N HN 2.055 nan 8.380 nan 0.000 0.362 197 A N -1.167 121.705 122.820 0.086 0.000 2.617 197 A HA -0.394 3.926 4.320 -0.000 0.000 0.236 197 A C 1.311 178.957 177.584 0.104 0.000 0.514 197 A CA 3.091 55.185 52.037 0.095 0.000 1.126 197 A CB -2.488 16.557 19.000 0.075 0.000 1.393 197 A HN 0.963 nan 8.150 nan 0.000 0.693 198 E N -0.563 119.693 120.200 0.093 0.000 2.478 198 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 198 E C 1.379 178.031 176.600 0.087 0.000 1.046 198 E CA 0.979 57.423 56.400 0.075 0.000 0.870 198 E CB -0.494 29.241 29.700 0.059 0.000 0.818 198 E HN 0.957 nan 8.360 nan 0.000 0.527 199 H N 2.894 121.983 119.070 0.032 0.000 2.431 199 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 199 H C 1.922 177.270 175.328 0.033 0.000 1.115 199 H CA 2.179 58.246 56.048 0.032 0.000 1.277 199 H CB -0.219 29.558 29.762 0.025 0.000 1.372 199 H HN 0.382 nan 8.280 nan 0.000 0.516 200 M N -0.533 119.051 119.600 -0.026 0.000 2.781 200 M HA 0.078 4.558 4.480 -0.000 0.000 0.208 200 M C -0.220 176.039 176.300 -0.067 0.000 1.231 200 M CA 0.601 55.857 55.300 -0.072 0.000 1.029 200 M CB 0.382 32.997 32.600 0.026 0.000 1.753 200 M HN 0.175 nan 8.290 nan 0.000 0.448 201 L N 0.001 121.172 121.223 -0.087 0.000 2.878 201 L HA 0.392 4.732 4.340 -0.000 0.000 0.253 201 L C 0.749 177.588 176.870 -0.050 0.000 1.135 201 L CA 0.245 55.059 54.840 -0.043 0.000 0.943 201 L CB -0.268 41.784 42.059 -0.011 0.000 1.307 201 L HN 0.461 nan 8.230 nan 0.000 0.545 202 R N -0.497 119.943 120.500 -0.101 0.000 2.619 202 R HA 0.014 4.354 4.340 -0.000 0.000 0.268 202 R C 1.081 177.360 176.300 -0.034 0.000 0.990 202 R CA 0.086 56.146 56.100 -0.066 0.000 1.092 202 R CB 1.204 31.433 30.300 -0.117 0.000 0.935 202 R HN -0.147 nan 8.270 nan 0.000 0.415 203 V N 3.085 123.000 119.914 0.002 0.000 3.359 203 V HA -0.004 4.116 4.120 -0.000 0.000 0.245 203 V C 1.429 177.527 176.094 0.008 0.000 1.247 203 V CA 0.826 63.135 62.300 0.015 0.000 1.145 203 V CB -0.349 31.504 31.823 0.049 0.000 0.906 203 V HN 0.924 nan 8.190 nan 0.000 0.464 204 L N -0.881 120.355 121.223 0.021 0.000 3.737 204 L HA -0.351 3.989 4.340 -0.000 0.000 0.370 204 L C 1.760 178.619 176.870 -0.019 0.000 0.709 204 L CA 1.122 55.964 54.840 0.004 0.000 2.983 204 L CB -2.157 39.880 42.059 -0.037 0.000 0.704 204 L HN 0.522 nan 8.230 nan 0.000 0.728 205 G N 0.803 109.589 108.800 -0.023 0.000 4.011 205 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.348 205 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.348 205 G C 0.305 175.132 174.900 -0.122 0.000 1.310 205 G CA 1.593 46.662 45.100 -0.053 0.000 1.056 205 G HN 0.775 nan 8.290 nan 0.000 0.728 206 K N 1.414 121.749 120.400 -0.108 0.000 2.156 206 K HA 0.691 5.011 4.320 -0.000 0.000 0.242 206 K C 1.634 178.101 176.600 -0.221 0.000 1.033 206 K CA 0.335 56.531 56.287 -0.152 0.000 0.878 206 K CB 0.640 33.061 32.500 -0.132 0.000 1.057 206 K HN 0.867 nan 8.250 nan 0.000 0.505 207 A N 1.301 123.982 122.820 -0.231 0.000 1.872 207 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 207 A C 2.358 179.691 177.584 -0.418 0.000 1.187 207 A CA 1.554 53.439 52.037 -0.254 0.000 0.614 207 A CB -1.566 17.323 19.000 -0.184 0.000 0.826 207 A HN 0.951 nan 8.150 nan 0.000 0.442 208 G N 0.094 108.561 108.800 -0.554 0.000 2.547 208 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.221 208 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.221 208 G C 1.694 175.471 174.900 -1.870 0.000 1.140 208 G CA 1.740 46.222 45.100 -1.030 0.000 0.760 208 G HN 0.993 nan 8.290 nan 0.000 0.583 209 A N 0.336 122.320 122.820 -1.394 0.000 2.093 209 A HA 0.151 4.471 4.320 -0.000 0.000 0.222 209 A C 2.558 179.830 177.584 -0.521 0.000 1.162 209 A CA 2.636 54.183 52.037 -0.816 0.000 0.655 209 A CB -0.388 18.477 19.000 -0.226 0.000 0.805 209 A HN 0.969 nan 8.150 nan 0.000 0.461 210 A N -1.756 120.766 122.820 -0.498 0.000 1.983 210 A HA 0.214 4.534 4.320 -0.000 0.000 0.207 210 A C 2.001 179.488 177.584 -0.161 0.000 1.412 210 A CA 0.460 52.370 52.037 -0.212 0.000 0.750 210 A CB -0.240 18.669 19.000 -0.150 0.000 1.047 210 A HN 0.236 nan 8.150 nan 0.000 0.504 211 R N -0.027 120.342 120.500 -0.217 0.000 2.154 211 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 211 R C 1.604 177.945 176.300 0.067 0.000 1.155 211 R CA 1.820 57.872 56.100 -0.081 0.000 0.979 211 R CB -0.787 29.454 30.300 -0.099 0.000 0.869 211 R HN 0.915 nan 8.270 nan 0.000 0.452 212 W N -0.613 120.711 121.300 0.040 0.000 3.278 212 W HA 0.312 4.972 4.660 -0.000 0.000 0.308 212 W C 1.137 177.705 176.519 0.082 0.000 1.253 212 W CA -0.771 56.608 57.345 0.056 0.000 1.759 212 W CB -0.505 28.991 29.460 0.061 0.000 1.093 212 W HN -0.137 nan 8.180 nan 0.000 0.648 213 R N 0.939 121.702 120.500 0.439 0.000 2.362 213 R HA 0.305 4.645 4.340 -0.000 0.000 0.227 213 R C 0.902 177.324 176.300 0.203 0.000 0.905 213 R CA 0.661 56.973 56.100 0.353 0.000 1.067 213 R CB -0.202 30.258 30.300 0.268 0.000 1.078 213 R HN 0.183 nan 8.270 nan 0.000 0.516 214 G N 0.725 109.625 108.800 0.166 0.000 2.638 214 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.269 214 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.269 214 G C -0.714 174.237 174.900 0.085 0.000 1.141 214 G CA -0.024 45.146 45.100 0.116 0.000 1.081 214 G HN 0.309 nan 8.290 nan 0.000 0.527 215 V N -1.707 118.245 119.914 0.064 0.000 2.777 215 V HA 0.488 4.608 4.120 -0.000 0.000 0.267 215 V C 0.303 176.408 176.094 0.018 0.000 1.031 215 V CA -1.736 60.591 62.300 0.046 0.000 0.921 215 V CB 0.733 32.571 31.823 0.026 0.000 1.055 215 V HN 0.534 nan 8.190 nan 0.000 0.485 216 R N 3.642 124.167 120.500 0.042 0.000 2.738 216 R HA 0.415 4.755 4.340 -0.000 0.000 0.268 216 R C -2.099 174.180 176.300 -0.034 0.000 1.062 216 R CA -1.193 54.921 56.100 0.023 0.000 1.158 216 R CB 0.632 30.971 30.300 0.064 0.000 1.046 216 R HN 0.550 nan 8.270 nan 0.000 0.493 217 P HA 0.068 nan 4.420 nan 0.000 0.272 217 P C -0.637 176.558 177.300 -0.175 0.000 1.240 217 P CA -0.075 62.961 63.100 -0.108 0.000 0.791 217 P CB 0.535 32.192 31.700 -0.072 0.000 0.978 218 T N 0.662 115.067 114.554 -0.247 0.000 2.809 218 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 218 T C -0.202 174.425 174.700 -0.122 0.000 0.992 218 T CA -0.443 61.467 62.100 -0.317 0.000 0.957 218 T CB 0.940 69.473 68.868 -0.559 0.000 0.942 218 T HN 0.075 nan 8.240 nan 0.000 0.439 219 V N 5.237 125.127 119.914 -0.040 0.000 2.408 219 V HA 0.283 4.403 4.120 -0.000 0.000 0.267 219 V C 0.807 176.867 176.094 -0.057 0.000 1.047 219 V CA -0.705 61.572 62.300 -0.039 0.000 0.937 219 V CB 0.426 32.235 31.823 -0.024 0.000 0.999 219 V HN 0.739 nan 8.190 nan 0.000 0.472 220 R N 3.147 123.606 120.500 -0.067 0.000 2.811 220 R HA 0.176 4.516 4.340 -0.000 0.000 0.265 220 R C 1.595 177.781 176.300 -0.190 0.000 1.026 220 R CA 0.643 56.693 56.100 -0.084 0.000 1.142 220 R CB 0.165 30.445 30.300 -0.034 0.000 1.027 220 R HN 0.848 nan 8.270 nan 0.000 0.465 221 G N -0.308 108.295 108.800 -0.328 0.000 2.464 221 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.214 221 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.214 221 G C 1.296 176.020 174.900 -0.294 0.000 1.218 221 G CA 1.106 45.754 45.100 -0.753 0.000 0.794 221 G HN 0.612 nan 8.290 nan 0.000 0.542 222 T N 1.064 115.593 114.554 -0.041 0.000 2.918 222 T HA -0.007 4.343 4.350 -0.000 0.000 0.271 222 T C 2.403 177.083 174.700 -0.034 0.000 1.104 222 T CA 1.886 63.977 62.100 -0.016 0.000 1.114 222 T CB -0.370 68.550 68.868 0.086 0.000 0.855 222 T HN 0.337 nan 8.240 nan 0.000 0.518 223 A N 0.449 123.237 122.820 -0.052 0.000 2.021 223 A HA 0.311 4.631 4.320 -0.000 0.000 0.216 223 A C 1.379 178.933 177.584 -0.050 0.000 1.163 223 A CA 0.414 52.425 52.037 -0.043 0.000 0.676 223 A CB -0.241 18.733 19.000 -0.043 0.000 0.818 223 A HN 0.570 nan 8.150 nan 0.000 0.453 224 M N -0.554 119.001 119.600 -0.074 0.000 1.738 224 M HA 0.179 4.659 4.480 -0.000 0.000 0.184 224 M C -0.184 176.096 176.300 -0.033 0.000 1.265 224 M CA -0.165 55.103 55.300 -0.052 0.000 0.834 224 M CB -0.196 32.370 32.600 -0.057 0.000 1.163 224 M HN 0.122 nan 8.290 nan 0.000 0.436 225 N N -0.298 118.389 118.700 -0.022 0.000 2.443 225 N HA 0.313 5.053 4.740 -0.000 0.000 0.293 225 N C -2.161 173.341 175.510 -0.014 0.000 1.159 225 N CA -1.502 51.537 53.050 -0.019 0.000 0.904 225 N CB 1.030 39.505 38.487 -0.019 0.000 1.214 225 N HN 0.189 nan 8.380 nan 0.000 0.513 226 P HA -0.135 nan 4.420 nan 0.000 0.227 226 P C 0.831 178.115 177.300 -0.027 0.000 1.145 226 P CA 0.795 63.882 63.100 -0.021 0.000 0.769 226 P CB 0.223 31.909 31.700 -0.024 0.000 0.769 227 V N -5.458 114.439 119.914 -0.027 0.000 3.643 227 V HA 0.225 4.345 4.120 -0.000 0.000 0.280 227 V C 0.874 176.940 176.094 -0.047 0.000 1.351 227 V CA 0.784 63.063 62.300 -0.036 0.000 1.073 227 V CB -0.247 31.559 31.823 -0.028 0.000 0.863 227 V HN -0.086 nan 8.190 nan 0.000 0.436 228 D N -0.179 120.199 120.400 -0.036 0.000 2.433 228 D HA 0.258 4.898 4.640 -0.000 0.000 0.211 228 D C 0.111 176.397 176.300 -0.022 0.000 1.114 228 D CA 0.343 54.318 54.000 -0.042 0.000 0.837 228 D CB 0.564 41.349 40.800 -0.025 0.000 0.984 228 D HN 0.628 nan 8.370 nan 0.000 0.505 229 H N -0.687 118.292 119.070 -0.153 0.000 3.093 229 H HA 0.086 4.642 4.556 -0.000 0.000 0.312 229 H C -2.405 172.832 175.328 -0.152 0.000 1.213 229 H CA -0.728 55.200 56.048 -0.200 0.000 1.366 229 H CB 1.987 31.626 29.762 -0.204 0.000 1.998 229 H HN -0.369 nan 8.280 nan 0.000 0.522 230 P HA -0.121 nan 4.420 nan 0.000 0.217 230 P C 0.087 177.493 177.300 0.176 0.000 1.151 230 P CA 1.508 64.558 63.100 -0.083 0.000 0.849 230 P CB -0.072 31.520 31.700 -0.179 0.000 0.787 231 H N -1.373 117.827 119.070 0.216 0.000 2.794 231 H HA 0.205 4.761 4.556 -0.000 0.000 0.256 231 H C 1.788 177.032 175.328 -0.140 0.000 1.637 231 H CA -0.485 55.478 56.048 -0.141 0.000 1.222 231 H CB -0.425 29.195 29.762 -0.237 0.000 1.545 231 H HN 0.151 nan 8.280 nan 0.000 0.518 232 G N 1.180 109.987 108.800 0.012 0.000 2.529 232 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 232 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 232 G C 1.187 176.054 174.900 -0.055 0.000 1.177 232 G CA 0.545 45.632 45.100 -0.021 0.000 0.773 232 G HN 0.786 nan 8.290 nan 0.000 0.573 233 G N -0.968 107.774 108.800 -0.095 0.000 2.547 233 G HA2 0.379 4.339 3.960 -0.000 0.000 0.271 233 G HA3 0.379 4.339 3.960 -0.000 0.000 0.271 233 G C 0.658 175.531 174.900 -0.045 0.000 1.209 233 G CA 0.759 45.809 45.100 -0.083 0.000 0.959 233 G HN 2.481 nan 8.290 nan 0.000 0.563 234 G N -1.973 106.810 108.800 -0.029 0.000 2.697 234 G HA2 0.534 4.494 3.960 -0.000 0.000 0.684 234 G HA3 0.534 4.494 3.960 -0.000 0.000 0.684 234 G C -0.138 174.755 174.900 -0.012 0.000 1.274 234 G CA 0.658 45.747 45.100 -0.019 0.000 0.806 234 G HN 2.306 nan 8.290 nan 0.000 0.644 235 E N -1.335 118.859 120.200 -0.009 0.000 2.264 235 E HA 0.222 4.572 4.350 -0.000 0.000 0.223 235 E C 1.053 177.652 176.600 -0.002 0.000 1.220 235 E CA 2.453 58.850 56.400 -0.006 0.000 0.692 235 E CB -1.264 28.433 29.700 -0.005 0.000 1.203 235 E HN 2.719 nan 8.360 nan 0.000 0.384 236 G N 1.211 110.010 108.800 -0.002 0.000 3.413 236 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.556 236 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.556 236 G C 0.638 175.543 174.900 0.008 0.000 0.870 236 G CA 0.193 45.294 45.100 0.002 0.000 0.729 236 G HN 0.414 nan 8.290 nan 0.000 0.428 237 R N 1.162 121.670 120.500 0.013 0.000 3.753 237 R HA -0.362 3.977 4.340 -0.000 0.000 0.472 237 R C 1.183 177.507 176.300 0.040 0.000 0.242 237 R CA 2.119 58.236 56.100 0.030 0.000 1.482 237 R CB -1.726 28.591 30.300 0.029 0.000 0.920 237 R HN 2.077 nan 8.270 nan 0.000 0.594 238 N N -2.074 116.658 118.700 0.054 0.000 5.901 238 N HA -0.193 4.547 4.740 -0.000 0.000 0.387 238 N C -0.049 175.549 175.510 0.147 0.000 1.106 238 N CA 1.393 54.483 53.050 0.067 0.000 2.316 238 N CB -0.724 37.777 38.487 0.023 0.000 0.641 238 N HN 0.523 nan 8.380 nan 0.000 0.638 239 F N -1.120 118.794 119.950 -0.059 0.000 1.841 239 F HA 0.294 4.821 4.527 -0.000 0.000 0.238 239 F C 0.915 176.657 175.800 -0.097 0.000 1.275 239 F CA 1.578 59.522 58.000 -0.094 0.000 1.217 239 F CB -0.539 38.388 39.000 -0.122 0.000 2.077 239 F HN 1.039 nan 8.300 nan 0.000 0.108 240 G N 3.907 112.917 108.800 0.350 0.000 2.395 240 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.300 240 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.300 240 G C -0.285 174.688 174.900 0.122 0.000 0.998 240 G CA 1.150 46.342 45.100 0.154 0.000 1.046 240 G HN 0.553 nan 8.290 nan 0.000 0.513 241 K N -1.606 118.970 120.400 0.293 0.000 2.469 241 K HA 0.542 4.862 4.320 -0.000 0.000 0.268 241 K C -0.745 175.961 176.600 0.176 0.000 1.027 241 K CA -1.149 55.201 56.287 0.106 0.000 0.893 241 K CB 1.302 33.716 32.500 -0.144 0.000 1.460 241 K HN 0.253 nan 8.250 nan 0.000 0.449 242 H N 0.939 120.127 119.070 0.196 0.000 2.562 242 H HA 0.210 4.766 4.556 -0.000 0.000 0.314 242 H C -2.343 173.151 175.328 0.276 0.000 1.079 242 H CA -1.502 54.661 56.048 0.192 0.000 1.349 242 H CB 0.733 30.569 29.762 0.123 0.000 1.432 242 H HN 0.109 nan 8.280 nan 0.000 0.479 243 P HA -0.060 nan 4.420 nan 0.000 0.257 243 P C -1.015 176.541 177.300 0.426 0.000 1.189 243 P CA 0.278 63.656 63.100 0.463 0.000 0.780 243 P CB 0.152 32.015 31.700 0.272 0.000 0.772 244 V N 0.779 121.009 119.914 0.527 0.000 3.007 244 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 244 V C 0.180 176.344 176.094 0.115 0.000 1.120 244 V CA -0.987 61.467 62.300 0.256 0.000 0.980 244 V CB 1.615 33.552 31.823 0.190 0.000 1.033 244 V HN 0.482 nan 8.190 nan 0.000 0.429 245 T N -0.091 114.528 114.554 0.109 0.000 2.802 245 T HA 0.316 4.666 4.350 -0.000 0.000 0.305 245 T C -1.681 172.942 174.700 -0.128 0.000 1.053 245 T CA -0.651 61.518 62.100 0.116 0.000 1.058 245 T CB 0.407 69.451 68.868 0.292 0.000 0.988 245 T HN 0.654 nan 8.240 nan 0.000 0.539 246 P HA -0.010 nan 4.420 nan 0.000 0.231 246 P C 0.277 177.000 177.300 -0.960 0.000 1.154 246 P CA 0.909 63.413 63.100 -0.995 0.000 0.762 246 P CB -0.010 31.001 31.700 -1.149 0.000 0.790 247 W N -1.737 119.451 121.300 -0.186 0.000 2.862 247 W HA 0.436 5.096 4.660 -0.000 0.000 0.376 247 W C 0.492 176.955 176.519 -0.094 0.000 1.028 247 W CA 0.072 57.345 57.345 -0.120 0.000 1.757 247 W CB 0.080 29.493 29.460 -0.079 0.000 1.128 247 W HN -0.030 nan 8.180 nan 0.000 0.566 248 G N 2.068 110.891 108.800 0.040 0.000 2.689 248 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.273 248 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.273 248 G C -1.028 173.922 174.900 0.084 0.000 1.062 248 G CA -0.107 45.020 45.100 0.044 0.000 1.279 248 G HN 0.081 nan 8.290 nan 0.000 0.547 249 V N 2.573 122.547 119.914 0.099 0.000 2.663 249 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 249 V C 0.432 176.587 176.094 0.102 0.000 1.085 249 V CA -0.854 61.499 62.300 0.088 0.000 0.916 249 V CB 1.715 33.590 31.823 0.087 0.000 1.039 249 V HN 1.002 nan 8.190 nan 0.000 0.453 250 Q N 1.871 121.726 119.800 0.091 0.000 3.551 250 Q HA -0.142 4.198 4.340 -0.000 0.000 0.368 250 Q C 0.764 176.831 176.000 0.112 0.000 1.097 250 Q CA 1.162 57.031 55.803 0.111 0.000 1.274 250 Q CB -0.523 28.257 28.738 0.070 0.000 0.967 250 Q HN 0.784 nan 8.270 nan 0.000 0.437 251 T N 1.639 116.281 114.554 0.147 0.000 2.977 251 T HA -0.092 4.258 4.350 -0.000 0.000 0.271 251 T C 0.215 174.979 174.700 0.107 0.000 1.105 251 T CA 1.276 63.456 62.100 0.132 0.000 1.116 251 T CB 0.139 69.106 68.868 0.166 0.000 0.878 251 T HN 0.305 nan 8.240 nan 0.000 0.509 252 K N 1.076 121.540 120.400 0.107 0.000 2.419 252 K HA 0.567 4.887 4.320 -0.000 0.000 0.244 252 K C 0.655 177.294 176.600 0.065 0.000 1.045 252 K CA -0.008 56.327 56.287 0.080 0.000 1.004 252 K CB 0.902 33.450 32.500 0.079 0.000 1.376 252 K HN 0.217 nan 8.250 nan 0.000 0.460 253 G N 0.840 109.671 108.800 0.051 0.000 2.214 253 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.200 253 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.200 253 G C -0.392 174.528 174.900 0.032 0.000 1.126 253 G CA -0.264 44.859 45.100 0.038 0.000 1.284 253 G HN 0.391 nan 8.290 nan 0.000 0.493 254 K N -1.087 119.330 120.400 0.028 0.000 1.888 254 K HA -0.293 4.027 4.320 -0.000 0.000 0.114 254 K C 1.363 177.971 176.600 0.015 0.000 1.252 254 K CA 2.558 58.857 56.287 0.020 0.000 0.446 254 K CB -1.184 31.331 32.500 0.025 0.000 0.566 254 K HN 1.241 nan 8.250 nan 0.000 0.937 255 K N -3.422 116.985 120.400 0.011 0.000 2.387 255 K HA -0.055 4.265 4.320 -0.000 0.000 0.166 255 K C 0.531 177.130 176.600 -0.001 0.000 2.438 255 K CA 3.020 59.311 56.287 0.006 0.000 1.319 255 K CB -0.718 31.784 32.500 0.003 0.000 2.710 255 K HN 0.962 nan 8.250 nan 0.000 0.450 256 T N -1.351 113.200 114.554 -0.005 0.000 12.209 256 T HA -0.328 4.022 4.350 -0.000 0.000 0.417 256 T C 0.325 175.013 174.700 -0.020 0.000 1.458 256 T CA 1.640 63.731 62.100 -0.015 0.000 2.409 256 T CB -1.490 67.367 68.868 -0.018 0.000 2.842 256 T HN 0.330 nan 8.240 nan 0.000 0.841 257 R N 2.884 123.374 120.500 -0.017 0.000 2.485 257 R HA 0.332 4.672 4.340 -0.000 0.000 0.304 257 R C -0.330 175.958 176.300 -0.020 0.000 0.934 257 R CA 1.380 57.468 56.100 -0.020 0.000 1.102 257 R CB -0.411 29.881 30.300 -0.014 0.000 0.906 257 R HN 0.650 nan 8.270 nan 0.000 0.407 258 S N 4.163 119.847 115.700 -0.027 0.000 2.777 258 S HA 0.131 4.601 4.470 -0.000 0.000 0.140 258 S C -0.022 174.558 174.600 -0.033 0.000 1.233 258 S CA -0.698 57.486 58.200 -0.026 0.000 1.157 258 S CB 0.024 63.209 63.200 -0.025 0.000 1.600 258 S HN 0.749 nan 8.310 nan 0.000 0.432 259 N N 2.627 121.304 118.700 -0.037 0.000 2.278 259 N HA 0.105 4.845 4.740 -0.000 0.000 0.181 259 N C 1.331 176.813 175.510 -0.048 0.000 1.023 259 N CA 1.291 54.310 53.050 -0.050 0.000 0.862 259 N CB -0.103 38.345 38.487 -0.065 0.000 1.003 259 N HN 0.741 nan 8.380 nan 0.000 0.431 260 K N -0.499 119.879 120.400 -0.037 0.000 7.382 260 K HA -0.345 3.975 4.320 -0.000 0.000 0.476 260 K C 1.621 178.200 176.600 -0.036 0.000 0.371 260 K CA 1.886 58.157 56.287 -0.027 0.000 1.942 260 K CB -1.114 31.373 32.500 -0.021 0.000 0.717 260 K HN 0.158 nan 8.250 nan 0.000 0.835 261 R N 0.776 121.241 120.500 -0.059 0.000 2.083 261 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 261 R C 0.575 176.788 176.300 -0.145 0.000 1.137 261 R CA 2.158 58.210 56.100 -0.081 0.000 0.951 261 R CB -0.301 29.943 30.300 -0.094 0.000 0.851 261 R HN 0.495 nan 8.270 nan 0.000 0.434 262 T N -1.475 112.966 114.554 -0.189 0.000 3.465 262 T HA 0.213 4.563 4.350 -0.000 0.000 0.323 262 T C -0.430 174.202 174.700 -0.114 0.000 1.774 262 T CA -0.790 61.124 62.100 -0.310 0.000 1.348 262 T CB 0.914 69.580 68.868 -0.337 0.000 1.147 262 T HN 0.053 nan 8.240 nan 0.000 0.778 263 D N 1.631 122.029 120.400 -0.002 0.000 2.766 263 D HA 0.085 4.725 4.640 -0.000 0.000 0.284 263 D C 1.906 178.308 176.300 0.170 0.000 1.050 263 D CA 0.417 54.458 54.000 0.069 0.000 0.945 263 D CB 0.138 40.964 40.800 0.044 0.000 1.272 263 D HN 0.542 nan 8.370 nan 0.000 0.482 264 K N 0.598 121.146 120.400 0.247 0.000 2.286 264 K HA -0.091 4.228 4.320 -0.000 0.000 0.203 264 K C 1.358 178.171 176.600 0.354 0.000 1.045 264 K CA 1.324 57.773 56.287 0.271 0.000 0.935 264 K CB -0.727 31.931 32.500 0.264 0.000 0.737 264 K HN 0.185 nan 8.250 nan 0.000 0.460 265 F N 0.230 120.223 119.950 0.071 0.000 2.615 265 F HA 0.239 4.766 4.527 -0.000 0.000 0.297 265 F C 0.651 176.485 175.800 0.057 0.000 1.124 265 F CA -0.504 57.550 58.000 0.090 0.000 1.451 265 F CB 0.266 39.308 39.000 0.071 0.000 1.103 265 F HN -0.111 nan 8.300 nan 0.000 0.569 266 I N 0.433 121.142 120.570 0.231 0.000 2.312 266 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 266 I C 0.595 176.768 176.117 0.092 0.000 1.008 266 I CA -0.416 60.961 61.300 0.129 0.000 1.226 266 I CB 1.680 39.733 38.000 0.088 0.000 1.371 266 I HN -0.138 nan 8.210 nan 0.000 0.468 267 V N 5.991 125.948 119.914 0.072 0.000 2.339 267 V HA 0.108 4.228 4.120 -0.000 0.000 0.234 267 V C 1.118 177.237 176.094 0.041 0.000 1.053 267 V CA 0.697 63.028 62.300 0.052 0.000 1.042 267 V CB -0.166 31.684 31.823 0.044 0.000 0.678 267 V HN 0.607 nan 8.190 nan 0.000 0.475 268 R N 1.094 121.615 120.500 0.036 0.000 2.265 268 R HA 0.304 4.644 4.340 -0.000 0.000 0.328 268 R C -0.388 175.928 176.300 0.028 0.000 0.969 268 R CA -0.592 55.526 56.100 0.029 0.000 0.832 268 R CB 0.761 31.076 30.300 0.026 0.000 1.139 268 R HN 0.314 nan 8.270 nan 0.000 0.457 269 R N 3.725 124.239 120.500 0.024 0.000 2.538 269 R HA -0.033 4.307 4.340 -0.000 0.000 0.282 269 R C 0.513 176.824 176.300 0.017 0.000 1.009 269 R CA 0.208 56.320 56.100 0.020 0.000 1.063 269 R CB 0.345 30.655 30.300 0.017 0.000 0.945 269 R HN 0.623 nan 8.270 nan 0.000 0.414 270 R N 1.717 122.226 120.500 0.014 0.000 2.740 270 R HA -0.013 4.327 4.340 -0.000 0.000 0.263 270 R C -0.705 175.601 176.300 0.010 0.000 0.997 270 R CA 0.564 56.671 56.100 0.011 0.000 1.108 270 R CB 0.458 30.761 30.300 0.005 0.000 0.969 270 R HN 0.611 nan 8.270 nan 0.000 0.431 271 S N 0.000 115.706 115.700 0.010 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.206 58.200 0.010 0.000 1.107 271 S CB 0.000 63.207 63.200 0.012 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517