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 2yvs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVHAADQYL VAPGEADLLE VHARLAGTGL FPPFPPVELP GGVGGLVARG DATA SEQUENCE GFAQTFFFPA EVLGLTFRTP KGRRVRAGGV VVKNVQGYDL VRLFVGSFGL DATA SEQUENCE LGRAEEVVLR LRPGRAQAFL RRPFSGSFPR LVPTPRFLFA LEDEEGPWLY DATA SEQUENCE AYHFGHPKEV ERFREAFGGE EARPLDLRPR FPRGLGLGEG PLWDLRFRYQ DATA SEQUENCE DGGASPPPPP AFLRLARVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 1.223 121.414 120.200 -0.015 0.000 2.165 2 E HA 0.602 5.555 4.350 1.004 0.000 0.266 2 E C -1.353 175.165 176.600 -0.137 0.000 0.889 2 E CA -1.067 55.275 56.400 -0.097 0.000 0.756 2 E CB 3.058 32.738 29.700 -0.033 0.000 1.131 2 E HN 0.439 nan 8.360 nan 0.000 0.411 3 V N 4.169 123.932 119.914 -0.251 0.000 2.333 3 V HA 0.091 4.813 4.120 1.004 0.000 0.274 3 V C -0.109 175.739 176.094 -0.411 0.000 1.028 3 V CA -0.578 61.578 62.300 -0.240 0.000 0.851 3 V CB 0.376 32.085 31.823 -0.190 0.000 1.000 3 V HN 0.716 nan 8.190 nan 0.000 0.456 4 H N 4.794 123.621 119.070 -0.404 0.000 2.726 4 H HA 0.307 5.464 4.556 1.001 0.000 0.244 4 H C 1.241 176.383 175.328 -0.310 0.000 1.669 4 H CA 0.248 56.004 56.048 -0.487 0.000 1.293 4 H CB 0.980 30.055 29.762 -1.144 0.000 1.640 4 H HN 0.792 nan 8.280 nan 0.000 0.553 5 A N 2.571 125.296 122.820 -0.158 0.000 1.873 5 A HA -0.244 4.679 4.320 1.004 0.000 0.218 5 A C 2.526 180.075 177.584 -0.058 0.000 1.193 5 A CA 1.940 53.911 52.037 -0.110 0.000 0.629 5 A CB -0.596 18.335 19.000 -0.115 0.000 0.826 5 A HN 0.638 nan 8.150 nan 0.000 0.447 6 A N -0.599 122.196 122.820 -0.041 0.000 1.908 6 A HA -0.180 4.742 4.320 1.004 0.000 0.218 6 A C 1.663 179.268 177.584 0.034 0.000 1.181 6 A CA 1.813 53.847 52.037 -0.005 0.000 0.627 6 A CB -0.486 18.514 19.000 -0.000 0.000 0.818 6 A HN 0.526 nan 8.150 nan 0.000 0.445 7 D N -0.645 119.798 120.400 0.072 0.000 2.340 7 D HA 0.069 5.312 4.640 1.004 0.000 0.220 7 D C -0.283 176.143 176.300 0.209 0.000 1.039 7 D CA 0.288 54.392 54.000 0.173 0.000 0.866 7 D CB -0.081 40.922 40.800 0.339 0.000 0.913 7 D HN 0.555 nan 8.370 nan 0.000 0.523 8 Q N -0.209 119.650 119.800 0.099 0.000 2.453 8 Q HA -0.238 4.704 4.340 1.004 0.000 0.330 8 Q C -1.006 175.098 176.000 0.173 0.000 1.417 8 Q CA 0.496 56.345 55.803 0.076 0.000 0.902 8 Q CB -2.146 26.623 28.738 0.051 0.000 1.154 8 Q HN 0.577 nan 8.270 nan 0.000 0.395 9 Y N -2.130 118.177 120.300 0.011 0.000 2.609 9 Y HA 0.816 5.961 4.550 0.993 0.000 0.336 9 Y C -1.764 174.170 175.900 0.057 0.000 1.129 9 Y CA -1.827 56.272 58.100 -0.002 0.000 1.040 9 Y CB 1.256 39.686 38.460 -0.050 0.000 1.310 9 Y HN 0.056 nan 8.280 nan 0.000 0.460 10 L N 2.446 123.785 121.223 0.193 0.000 2.386 10 L HA 0.871 5.813 4.340 1.004 0.000 0.271 10 L C -1.784 175.204 176.870 0.196 0.000 0.993 10 L CA -0.819 54.092 54.840 0.120 0.000 0.819 10 L CB 2.265 44.355 42.059 0.052 0.000 1.294 10 L HN 0.668 nan 8.230 nan 0.000 0.414 11 V N 4.644 124.665 119.914 0.177 0.000 2.378 11 V HA 0.940 5.663 4.120 1.004 0.000 0.288 11 V C -0.056 176.098 176.094 0.099 0.000 1.016 11 V CA 0.038 62.434 62.300 0.160 0.000 0.840 11 V CB 0.884 32.826 31.823 0.198 0.000 0.994 11 V HN 1.012 nan 8.190 nan 0.000 0.431 12 A N 7.340 130.211 122.820 0.084 0.000 2.539 12 A HA 0.999 5.922 4.320 1.004 0.000 0.296 12 A C -3.072 174.540 177.584 0.047 0.000 1.073 12 A CA -1.708 50.365 52.037 0.060 0.000 0.700 12 A CB 2.315 21.357 19.000 0.069 0.000 1.296 12 A HN 0.539 nan 8.150 nan 0.000 0.405 13 P HA 0.163 nan 4.420 nan 0.000 0.275 13 P C 1.001 178.312 177.300 0.018 0.000 1.228 13 P CA 0.441 63.553 63.100 0.019 0.000 0.786 13 P CB 1.020 32.726 31.700 0.010 0.000 0.927 14 G N 2.638 111.446 108.800 0.015 0.000 2.475 14 G HA2 -0.275 4.287 3.960 1.004 0.000 0.220 14 G HA3 -0.275 4.287 3.960 1.004 0.000 0.220 14 G C 1.112 176.011 174.900 -0.003 0.000 1.125 14 G CA 0.662 45.770 45.100 0.014 0.000 0.755 14 G HN 0.737 nan 8.290 nan 0.000 0.565 15 E N 0.448 120.645 120.200 -0.005 0.000 2.511 15 E HA 0.422 5.374 4.350 1.004 0.000 0.196 15 E C 1.191 177.775 176.600 -0.026 0.000 1.066 15 E CA 0.096 56.485 56.400 -0.018 0.000 0.871 15 E CB -0.046 29.648 29.700 -0.012 0.000 0.863 15 E HN 0.298 nan 8.360 nan 0.000 0.520 16 A N 1.769 124.578 122.820 -0.018 0.000 2.511 16 A HA 0.036 4.958 4.320 1.004 0.000 0.242 16 A C -0.214 177.343 177.584 -0.045 0.000 1.069 16 A CA -0.288 51.739 52.037 -0.017 0.000 0.763 16 A CB 0.262 19.268 19.000 0.009 0.000 1.001 16 A HN 0.157 nan 8.150 nan 0.000 0.498 17 D N 1.475 121.849 120.400 -0.043 0.000 2.339 17 D HA 0.183 5.425 4.640 1.004 0.000 0.245 17 D C 1.203 177.463 176.300 -0.066 0.000 1.115 17 D CA -0.402 53.555 54.000 -0.071 0.000 0.917 17 D CB 0.973 41.741 40.800 -0.053 0.000 1.192 17 D HN 0.272 nan 8.370 nan 0.000 0.428 18 L N 1.668 122.802 121.223 -0.149 0.000 2.046 18 L HA -0.155 4.787 4.340 1.004 0.000 0.208 18 L C 2.149 179.127 176.870 0.179 0.000 1.077 18 L CA 1.310 56.062 54.840 -0.147 0.000 0.747 18 L CB -0.580 41.253 42.059 -0.378 0.000 0.896 18 L HN 0.381 nan 8.230 nan 0.000 0.432 19 L N -1.039 120.222 121.223 0.063 0.000 2.240 19 L HA -0.095 4.848 4.340 1.004 0.000 0.211 19 L C 2.441 179.368 176.870 0.094 0.000 1.106 19 L CA 1.118 56.009 54.840 0.085 0.000 0.793 19 L CB -0.819 41.236 42.059 -0.006 0.000 0.927 19 L HN 0.366 nan 8.230 nan 0.000 0.446 20 E N -0.250 119.983 120.200 0.056 0.000 2.077 20 E HA -0.183 4.769 4.350 1.004 0.000 0.193 20 E C 2.206 178.838 176.600 0.054 0.000 0.989 20 E CA 1.392 57.814 56.400 0.036 0.000 0.800 20 E CB 0.146 29.854 29.700 0.013 0.000 0.746 20 E HN 0.262 nan 8.360 nan 0.000 0.452 21 V N 0.416 120.390 119.914 0.101 0.000 2.295 21 V HA -0.259 4.463 4.120 1.004 0.000 0.246 21 V C 2.017 178.106 176.094 -0.008 0.000 1.049 21 V CA 2.332 64.682 62.300 0.083 0.000 1.024 21 V CB -0.710 31.263 31.823 0.250 0.000 0.648 21 V HN 0.363 nan 8.190 nan 0.000 0.447 22 H N 0.001 119.094 119.070 0.038 0.000 2.352 22 H HA -0.094 5.062 4.556 0.999 0.000 0.299 22 H C 2.245 177.533 175.328 -0.067 0.000 1.097 22 H CA 1.797 57.816 56.048 -0.048 0.000 1.311 22 H CB -0.309 29.430 29.762 -0.039 0.000 1.377 22 H HN 0.441 nan 8.280 nan 0.000 0.504 23 A N 0.737 123.605 122.820 0.080 0.000 1.933 23 A HA -0.176 4.747 4.320 1.004 0.000 0.218 23 A C 2.231 179.801 177.584 -0.024 0.000 1.175 23 A CA 1.354 53.404 52.037 0.023 0.000 0.628 23 A CB -0.168 18.843 19.000 0.019 0.000 0.814 23 A HN 0.210 nan 8.150 nan 0.000 0.444 24 R N -0.552 119.925 120.500 -0.039 0.000 2.148 24 R HA 0.077 5.020 4.340 1.004 0.000 0.223 24 R C 1.567 177.798 176.300 -0.114 0.000 1.088 24 R CA 0.769 56.828 56.100 -0.068 0.000 0.985 24 R CB -0.603 29.660 30.300 -0.062 0.000 0.880 24 R HN 0.581 nan 8.270 nan 0.000 0.451 25 L N 0.732 121.861 121.223 -0.157 0.000 2.591 25 L HA 0.207 5.149 4.340 1.004 0.000 0.228 25 L C 0.719 177.445 176.870 -0.240 0.000 1.133 25 L CA -0.357 54.337 54.840 -0.244 0.000 0.880 25 L CB -0.151 41.683 42.059 -0.374 0.000 1.033 25 L HN -0.072 nan 8.230 nan 0.000 0.450 26 A N 0.505 123.238 122.820 -0.146 0.000 2.561 26 A HA 0.335 5.258 4.320 1.004 0.000 0.251 26 A C 1.501 179.017 177.584 -0.113 0.000 1.062 26 A CA 0.792 52.765 52.037 -0.107 0.000 0.761 26 A CB -0.438 18.534 19.000 -0.048 0.000 0.986 26 A HN 0.608 nan 8.150 nan 0.000 0.510 27 G N 1.971 110.701 108.800 -0.117 0.000 2.184 27 G HA2 -0.318 4.245 3.960 1.004 0.000 0.264 27 G HA3 -0.318 4.245 3.960 1.004 0.000 0.264 27 G C 0.997 175.823 174.900 -0.123 0.000 0.975 27 G CA 1.440 46.483 45.100 -0.094 0.000 0.642 27 G HN 1.976 nan 8.290 nan 0.000 0.536 28 T N -2.541 111.900 114.554 -0.188 0.000 3.054 28 T HA 0.401 5.353 4.350 1.004 0.000 0.259 28 T C 2.506 177.087 174.700 -0.199 0.000 1.092 28 T CA 1.681 63.668 62.100 -0.189 0.000 1.121 28 T CB 0.119 68.854 68.868 -0.221 0.000 0.912 28 T HN 2.197 nan 8.240 nan 0.000 0.489 29 G N 1.095 109.737 108.800 -0.263 0.000 2.143 29 G HA2 -0.149 4.414 3.960 1.004 0.000 0.249 29 G HA3 -0.149 4.414 3.960 1.004 0.000 0.249 29 G C -0.206 174.542 174.900 -0.253 0.000 0.981 29 G CA 0.149 45.138 45.100 -0.185 0.000 0.665 29 G HN 0.535 nan 8.290 nan 0.000 0.528 30 L N -0.408 120.524 121.223 -0.486 0.000 2.346 30 L HA 0.833 5.776 4.340 1.004 0.000 0.274 30 L C -0.195 176.164 176.870 -0.851 0.000 1.007 30 L CA -1.004 53.572 54.840 -0.440 0.000 0.818 30 L CB 1.310 43.199 42.059 -0.285 0.000 1.284 30 L HN 0.047 nan 8.230 nan 0.000 0.424 31 F N 2.879 122.515 119.950 -0.524 0.000 2.551 31 F HA 0.599 5.716 4.527 0.984 0.000 0.316 31 F C -2.034 173.470 175.800 -0.494 0.000 1.089 31 F CA -1.731 55.867 58.000 -0.670 0.000 0.915 31 F CB 2.221 40.352 39.000 -1.447 0.000 1.186 31 F HN 0.296 nan 8.300 nan 0.000 0.456 32 P HA 0.206 nan 4.420 nan 0.000 0.278 32 P C -2.541 174.644 177.300 -0.192 0.000 1.266 32 P CA -1.893 60.906 63.100 -0.502 0.000 0.807 32 P CB 0.928 31.905 31.700 -1.204 0.000 1.094 33 P HA 0.154 nan 4.420 nan 0.000 0.246 33 P C -0.945 176.928 177.300 0.954 0.000 1.686 33 P CA 0.174 63.664 63.100 0.650 0.000 0.867 33 P CB -1.128 30.904 31.700 0.553 0.000 1.733 34 F N -2.396 117.813 119.950 0.432 0.000 2.688 34 F HA 0.667 5.710 4.527 0.861 0.000 0.308 34 F C -3.105 172.399 175.800 -0.493 0.000 1.117 34 F CA -3.022 54.881 58.000 -0.161 0.000 0.976 34 F CB 0.750 39.797 39.000 0.079 0.000 1.291 34 F HN -0.338 nan 8.300 nan 0.000 0.439 35 P HA 0.272 nan 4.420 nan 0.000 0.275 35 P C -2.718 174.192 177.300 -0.651 0.000 1.266 35 P CA -1.794 60.846 63.100 -0.767 0.000 0.793 35 P CB 0.470 31.840 31.700 -0.550 0.000 1.074 36 P HA 0.144 nan 4.420 nan 0.000 0.226 36 P C -0.876 176.093 177.300 -0.553 0.000 1.783 36 P CA 0.436 62.863 63.100 -1.122 0.000 0.980 36 P CB -0.336 30.639 31.700 -1.208 0.000 1.967 37 V N 1.023 120.739 119.914 -0.331 0.000 2.525 37 V HA 0.269 4.991 4.120 1.004 0.000 0.299 37 V C 0.135 176.066 176.094 -0.272 0.000 1.034 37 V CA -0.844 61.317 62.300 -0.232 0.000 0.863 37 V CB 2.172 33.859 31.823 -0.226 0.000 0.999 37 V HN 0.045 nan 8.190 nan 0.000 0.423 38 E N 4.296 124.359 120.200 -0.228 0.000 2.289 38 E HA 0.634 5.586 4.350 1.004 0.000 0.278 38 E C -1.183 175.226 176.600 -0.318 0.000 1.032 38 E CA 0.139 56.398 56.400 -0.235 0.000 0.854 38 E CB 0.830 30.441 29.700 -0.149 0.000 1.046 38 E HN 0.589 nan 8.360 nan 0.000 0.409 39 L N 5.349 126.347 121.223 -0.375 0.000 2.371 39 L HA 0.536 5.478 4.340 1.004 0.000 0.262 39 L C -2.199 174.475 176.870 -0.326 0.000 1.006 39 L CA -2.632 51.940 54.840 -0.446 0.000 0.818 39 L CB 2.144 43.788 42.059 -0.692 0.000 1.354 39 L HN 0.485 nan 8.230 nan 0.000 0.415 40 P HA 0.122 nan 4.420 nan 0.000 0.266 40 P C 0.662 177.839 177.300 -0.205 0.000 1.195 40 P CA 0.804 63.790 63.100 -0.190 0.000 0.768 40 P CB 0.679 32.291 31.700 -0.147 0.000 0.838 41 G N 1.386 110.096 108.800 -0.149 0.000 2.213 41 G HA2 -0.007 4.555 3.960 1.004 0.000 0.236 41 G HA3 -0.007 4.555 3.960 1.004 0.000 0.236 41 G C 0.677 175.493 174.900 -0.139 0.000 0.991 41 G CA 0.167 45.187 45.100 -0.134 0.000 0.629 41 G HN 0.999 nan 8.290 nan 0.000 0.517 42 G N -1.186 107.506 108.800 -0.179 0.000 2.575 42 G HA2 -0.086 4.477 3.960 1.004 0.000 0.267 42 G HA3 -0.086 4.477 3.960 1.004 0.000 0.267 42 G C 1.134 175.900 174.900 -0.223 0.000 1.264 42 G CA 1.484 46.472 45.100 -0.186 0.000 0.935 42 G HN 1.323 nan 8.290 nan 0.000 0.568 43 V N 1.611 121.418 119.914 -0.178 0.000 2.427 43 V HA 0.008 4.730 4.120 1.004 0.000 0.248 43 V C 3.172 179.238 176.094 -0.047 0.000 1.051 43 V CA 3.272 65.484 62.300 -0.147 0.000 1.048 43 V CB -1.235 30.570 31.823 -0.030 0.000 0.666 43 V HN 1.392 nan 8.190 nan 0.000 0.456 44 G N 0.189 108.977 108.800 -0.020 0.000 2.421 44 G HA2 -0.150 4.412 3.960 1.004 0.000 0.216 44 G HA3 -0.150 4.412 3.960 1.004 0.000 0.216 44 G C 1.635 176.549 174.900 0.024 0.000 1.171 44 G CA 0.927 46.051 45.100 0.040 0.000 0.775 44 G HN 0.573 nan 8.290 nan 0.000 0.543 45 G N 0.737 109.500 108.800 -0.062 0.000 2.408 45 G HA2 -0.114 4.448 3.960 1.004 0.000 0.217 45 G HA3 -0.114 4.448 3.960 1.004 0.000 0.217 45 G C 1.768 176.546 174.900 -0.202 0.000 1.150 45 G CA 0.989 46.012 45.100 -0.128 0.000 0.776 45 G HN 0.430 nan 8.290 nan 0.000 0.542 46 L N 0.790 121.885 121.223 -0.212 0.000 2.012 46 L HA -0.049 4.893 4.340 1.004 0.000 0.210 46 L C 2.872 179.621 176.870 -0.202 0.000 1.073 46 L CA 1.543 56.227 54.840 -0.259 0.000 0.748 46 L CB -0.455 41.433 42.059 -0.285 0.000 0.891 46 L HN 0.071 nan 8.230 nan 0.000 0.431 47 V N 0.163 120.079 119.914 0.002 0.000 2.343 47 V HA -0.299 4.424 4.120 1.004 0.000 0.247 47 V C 2.814 178.921 176.094 0.021 0.000 1.051 47 V CA 1.671 64.086 62.300 0.191 0.000 1.036 47 V CB -1.315 30.695 31.823 0.311 0.000 0.654 47 V HN 0.635 nan 8.190 nan 0.000 0.451 48 A N -0.079 122.687 122.820 -0.089 0.000 1.972 48 A HA -0.211 4.712 4.320 1.004 0.000 0.219 48 A C 2.303 179.471 177.584 -0.692 0.000 1.169 48 A CA 1.639 53.455 52.037 -0.367 0.000 0.635 48 A CB -0.444 18.376 19.000 -0.300 0.000 0.810 48 A HN 0.552 nan 8.150 nan 0.000 0.446 49 R N -1.565 118.498 120.500 -0.729 0.000 2.299 49 R HA 0.188 5.130 4.340 1.004 0.000 0.197 49 R C 1.139 177.090 176.300 -0.581 0.000 0.971 49 R CA 0.522 55.935 56.100 -1.145 0.000 1.030 49 R CB -0.066 29.821 30.300 -0.688 0.000 0.932 49 R HN 0.700 nan 8.270 nan 0.000 0.477 50 G N 0.700 109.269 108.800 -0.385 0.000 2.149 50 G HA2 -0.153 4.410 3.960 1.004 0.000 0.235 50 G HA3 -0.153 4.410 3.960 1.004 0.000 0.235 50 G C 0.377 174.897 174.900 -0.634 0.000 1.018 50 G CA 0.002 44.961 45.100 -0.236 0.000 0.728 50 G HN 0.743 nan 8.290 nan 0.000 0.508 51 G N -1.606 106.590 108.800 -1.006 0.000 2.661 51 G HA2 0.421 4.983 3.960 1.004 0.000 0.685 51 G HA3 0.421 4.983 3.960 1.004 0.000 0.685 51 G C -0.626 174.086 174.900 -0.313 0.000 1.298 51 G CA -0.065 44.298 45.100 -1.228 0.000 0.855 51 G HN 1.903 nan 8.290 nan 0.000 0.560 52 F N 0.534 120.304 119.950 -0.300 0.000 2.574 52 F HA 0.717 5.832 4.527 0.981 0.000 0.313 52 F C 0.717 176.538 175.800 0.035 0.000 1.130 52 F CA 0.913 58.836 58.000 -0.128 0.000 0.936 52 F CB 1.535 40.365 39.000 -0.283 0.000 1.219 52 F HN 2.633 nan 8.300 nan 0.000 0.445 53 A N 3.221 125.594 122.820 -0.745 0.000 3.132 53 A HA -0.236 4.686 4.320 1.004 0.000 0.266 53 A C 0.620 178.187 177.584 -0.029 0.000 1.216 53 A CA 1.433 53.167 52.037 -0.504 0.000 0.985 53 A CB -2.492 16.023 19.000 -0.808 0.000 1.102 53 A HN 1.089 nan 8.150 nan 0.000 0.833 54 Q N 0.109 119.838 119.800 -0.117 0.000 2.421 54 Q HA 0.361 5.303 4.340 1.004 0.000 0.255 54 Q C 0.619 176.351 176.000 -0.447 0.000 1.013 54 Q CA 0.891 56.403 55.803 -0.485 0.000 0.895 54 Q CB 0.328 28.441 28.738 -1.042 0.000 1.271 54 Q HN 1.132 nan 8.270 nan 0.000 0.460 55 T N -1.517 112.770 114.554 -0.444 0.000 3.084 55 T HA 0.332 5.284 4.350 1.004 0.000 0.270 55 T C 0.215 174.867 174.700 -0.080 0.000 1.008 55 T CA -0.420 61.562 62.100 -0.196 0.000 0.900 55 T CB -0.291 68.510 68.868 -0.111 0.000 1.084 55 T HN 0.507 nan 8.240 nan 0.000 0.538 56 F N -0.848 119.067 119.950 -0.058 0.000 2.639 56 F HA 0.788 5.779 4.527 0.773 0.000 0.339 56 F C -0.594 175.286 175.800 0.133 0.000 1.071 56 F CA -2.929 55.084 58.000 0.022 0.000 0.994 56 F CB 0.540 39.524 39.000 -0.027 0.000 1.341 56 F HN -0.113 nan 8.300 nan 0.000 0.498 57 F N 3.163 123.272 119.950 0.266 0.000 2.494 57 F HA 0.196 5.350 4.527 1.044 0.000 0.351 57 F C 0.897 176.899 175.800 0.337 0.000 1.205 57 F CA -1.159 56.959 58.000 0.198 0.000 1.125 57 F CB -0.068 39.020 39.000 0.147 0.000 1.268 57 F HN 0.577 nan 8.300 nan 0.000 0.593 58 F N 7.555 127.351 119.950 -0.257 0.000 2.091 58 F HA -0.101 4.757 4.527 0.552 0.000 0.299 58 F C -0.786 174.941 175.800 -0.121 0.000 1.103 58 F CA 1.456 59.413 58.000 -0.072 0.000 1.228 58 F CB -1.366 37.547 39.000 -0.146 0.000 0.984 58 F HN 0.349 nan 8.300 nan 0.000 0.477 59 P HA -0.234 nan 4.420 nan 0.000 0.217 59 P C 1.359 178.582 177.300 -0.128 0.000 1.148 59 P CA 2.332 65.263 63.100 -0.281 0.000 0.834 59 P CB -0.396 31.117 31.700 -0.312 0.000 0.783 60 A N -0.382 122.455 122.820 0.029 0.000 2.121 60 A HA -0.142 4.780 4.320 1.004 0.000 0.218 60 A C 1.884 179.472 177.584 0.007 0.000 1.154 60 A CA 1.203 53.333 52.037 0.154 0.000 0.679 60 A CB -0.734 18.468 19.000 0.336 0.000 0.795 60 A HN 0.076 nan 8.150 nan 0.000 0.458 61 E N -0.233 119.894 120.200 -0.121 0.000 2.481 61 E HA 0.070 5.023 4.350 1.004 0.000 0.195 61 E C -0.172 176.319 176.600 -0.182 0.000 1.047 61 E CA 0.204 56.512 56.400 -0.154 0.000 0.867 61 E CB -0.018 29.576 29.700 -0.177 0.000 0.858 61 E HN 0.309 nan 8.360 nan 0.000 0.513 62 V N 2.630 122.423 119.914 -0.200 0.000 2.348 62 V HA 0.128 4.850 4.120 1.004 0.000 0.270 62 V C 1.400 177.474 176.094 -0.034 0.000 1.037 62 V CA -0.049 62.191 62.300 -0.099 0.000 0.872 62 V CB 1.053 32.840 31.823 -0.061 0.000 1.002 62 V HN 0.082 nan 8.190 nan 0.000 0.464 63 L N 3.806 125.009 121.223 -0.033 0.000 2.416 63 L HA 0.491 5.434 4.340 1.004 0.000 0.216 63 L C 1.093 177.941 176.870 -0.038 0.000 1.098 63 L CA 0.759 55.568 54.840 -0.053 0.000 0.840 63 L CB 0.005 41.992 42.059 -0.120 0.000 0.981 63 L HN 0.792 nan 8.230 nan 0.000 0.462 64 G N 0.295 109.088 108.800 -0.011 0.000 2.466 64 G HA2 0.543 5.105 3.960 1.004 0.000 0.291 64 G HA3 0.543 5.105 3.960 1.004 0.000 0.291 64 G C -2.091 172.822 174.900 0.022 0.000 1.460 64 G CA -0.441 44.662 45.100 0.004 0.000 0.791 64 G HN -0.040 nan 8.290 nan 0.000 0.505 65 L N -3.124 118.114 121.223 0.024 0.000 2.866 65 L HA 0.891 5.834 4.340 1.004 0.000 0.262 65 L C -0.705 176.162 176.870 -0.004 0.000 0.986 65 L CA -0.854 53.990 54.840 0.007 0.000 0.925 65 L CB 1.365 43.414 42.059 -0.016 0.000 1.484 65 L HN 0.546 nan 8.230 nan 0.000 0.414 66 T N 2.145 116.675 114.554 -0.040 0.000 2.847 66 T HA 0.799 5.752 4.350 1.004 0.000 0.291 66 T C -0.921 173.728 174.700 -0.085 0.000 0.998 66 T CA -0.164 61.879 62.100 -0.096 0.000 0.967 66 T CB 0.597 69.415 68.868 -0.083 0.000 0.954 66 T HN 0.661 nan 8.240 nan 0.000 0.441 67 F N 0.628 120.432 119.950 -0.243 0.000 2.579 67 F HA 0.924 6.054 4.527 1.006 0.000 0.324 67 F C -0.393 175.351 175.800 -0.094 0.000 1.058 67 F CA -1.751 56.094 58.000 -0.260 0.000 0.944 67 F CB 1.282 39.934 39.000 -0.580 0.000 1.245 67 F HN 0.280 nan 8.300 nan 0.000 0.477 68 R N 1.835 122.432 120.500 0.160 0.000 2.265 68 R HA 0.388 5.330 4.340 1.004 0.000 0.328 68 R C -0.403 176.035 176.300 0.230 0.000 0.969 68 R CA -0.256 55.901 56.100 0.095 0.000 0.832 68 R CB 0.655 30.996 30.300 0.068 0.000 1.139 68 R HN 1.008 nan 8.270 nan 0.000 0.457 69 T N 1.817 116.484 114.554 0.187 0.000 2.802 69 T HA 0.198 5.150 4.350 1.004 0.000 0.305 69 T C -1.609 173.183 174.700 0.154 0.000 1.053 69 T CA -1.205 61.036 62.100 0.236 0.000 1.058 69 T CB 0.821 69.789 68.868 0.166 0.000 0.988 69 T HN 0.457 nan 8.240 nan 0.000 0.539 70 P HA 0.115 nan 4.420 nan 0.000 0.239 70 P C 0.830 178.172 177.300 0.070 0.000 1.184 70 P CA 0.545 63.704 63.100 0.099 0.000 0.760 70 P CB 0.078 31.834 31.700 0.092 0.000 0.884 71 K N -1.300 119.140 120.400 0.067 0.000 2.355 71 K HA 0.316 5.238 4.320 1.004 0.000 0.198 71 K C 1.189 177.809 176.600 0.032 0.000 1.039 71 K CA 0.619 56.932 56.287 0.044 0.000 1.075 71 K CB -0.183 32.340 32.500 0.039 0.000 0.870 71 K HN 0.050 nan 8.250 nan 0.000 0.540 72 G N 0.674 109.496 108.800 0.037 0.000 2.179 72 G HA2 -0.265 4.297 3.960 1.004 0.000 0.220 72 G HA3 -0.265 4.297 3.960 1.004 0.000 0.220 72 G C -0.151 174.749 174.900 0.001 0.000 0.990 72 G CA 0.107 45.219 45.100 0.020 0.000 0.646 72 G HN 0.276 nan 8.290 nan 0.000 0.517 73 R N 0.686 121.184 120.500 -0.003 0.000 2.340 73 R HA 0.522 5.464 4.340 1.004 0.000 0.300 73 R C 0.521 176.767 176.300 -0.090 0.000 1.069 73 R CA -0.616 55.461 56.100 -0.039 0.000 0.984 73 R CB 0.371 30.651 30.300 -0.033 0.000 1.003 73 R HN 0.296 nan 8.270 nan 0.000 0.459 74 R N 3.532 123.961 120.500 -0.118 0.000 2.265 74 R HA 0.272 5.214 4.340 1.004 0.000 0.314 74 R C -1.316 174.814 176.300 -0.283 0.000 1.053 74 R CA -0.419 55.570 56.100 -0.184 0.000 0.931 74 R CB 1.010 31.235 30.300 -0.125 0.000 1.024 74 R HN 0.340 nan 8.270 nan 0.000 0.457 75 V N 5.504 125.105 119.914 -0.522 0.000 2.487 75 V HA 0.420 5.142 4.120 1.004 0.000 0.298 75 V C -0.143 175.627 176.094 -0.540 0.000 1.028 75 V CA -0.826 61.099 62.300 -0.624 0.000 0.860 75 V CB 1.526 32.700 31.823 -1.081 0.000 0.991 75 V HN 0.745 nan 8.190 nan 0.000 0.427 76 R N 3.129 123.467 120.500 -0.270 0.000 2.407 76 R HA 0.820 5.762 4.340 1.004 0.000 0.303 76 R C -0.599 175.662 176.300 -0.064 0.000 0.981 76 R CA -0.252 55.759 56.100 -0.148 0.000 0.905 76 R CB 1.596 31.840 30.300 -0.094 0.000 1.099 76 R HN 0.857 nan 8.270 nan 0.000 0.459 77 A N 2.821 125.643 122.820 0.004 0.000 2.393 77 A HA 0.680 5.602 4.320 1.004 0.000 0.306 77 A C 0.134 177.747 177.584 0.049 0.000 1.050 77 A CA -0.027 52.053 52.037 0.072 0.000 0.724 77 A CB 1.470 20.581 19.000 0.185 0.000 1.248 77 A HN 1.041 nan 8.150 nan 0.000 0.424 78 G N 0.919 109.747 108.800 0.047 0.000 2.566 78 G HA2 0.465 5.027 3.960 1.004 0.000 0.280 78 G HA3 0.465 5.027 3.960 1.004 0.000 0.280 78 G C 1.191 176.082 174.900 -0.014 0.000 1.225 78 G CA 0.776 45.888 45.100 0.020 0.000 0.966 78 G HN 3.103 nan 8.290 nan 0.000 0.560 79 G N -4.535 104.237 108.800 -0.047 0.000 2.351 79 G HA2 0.476 5.038 3.960 1.004 0.000 0.353 79 G HA3 0.476 5.038 3.960 1.004 0.000 0.353 79 G C 0.168 174.979 174.900 -0.149 0.000 1.358 79 G CA 0.428 45.477 45.100 -0.085 0.000 0.995 79 G HN 1.772 nan 8.290 nan 0.000 0.611 80 V N -0.580 119.207 119.914 -0.211 0.000 3.001 80 V HA 0.137 4.859 4.120 1.004 0.000 0.228 80 V C 2.539 178.522 176.094 -0.185 0.000 1.204 80 V CA 1.338 63.454 62.300 -0.308 0.000 1.247 80 V CB -0.031 31.369 31.823 -0.705 0.000 1.093 80 V HN 0.693 nan 8.190 nan 0.000 0.504 81 V N 1.458 121.292 119.914 -0.132 0.000 2.427 81 V HA -0.021 4.701 4.120 1.004 0.000 0.248 81 V C 0.759 176.829 176.094 -0.040 0.000 1.051 81 V CA 1.582 63.849 62.300 -0.054 0.000 1.048 81 V CB 0.025 31.843 31.823 -0.009 0.000 0.666 81 V HN 0.474 nan 8.190 nan 0.000 0.456 82 V N -1.926 117.963 119.914 -0.043 0.000 2.638 82 V HA 0.749 5.471 4.120 1.004 0.000 0.306 82 V C -0.870 175.205 176.094 -0.031 0.000 1.052 82 V CA -0.886 61.396 62.300 -0.029 0.000 0.885 82 V CB 1.855 33.667 31.823 -0.018 0.000 0.999 82 V HN 0.266 nan 8.190 nan 0.000 0.424 83 K N 2.921 123.308 120.400 -0.021 0.000 2.562 83 K HA 0.461 5.383 4.320 1.004 0.000 0.267 83 K C -1.002 175.599 176.600 0.001 0.000 0.938 83 K CA -0.831 55.449 56.287 -0.012 0.000 0.840 83 K CB 2.338 34.826 32.500 -0.020 0.000 1.390 83 K HN 0.820 nan 8.250 nan 0.000 0.428 84 N N 0.311 119.020 118.700 0.016 0.000 2.285 84 N HA 0.008 5.350 4.740 1.004 0.000 0.262 84 N C 1.074 176.604 175.510 0.034 0.000 1.299 84 N CA -0.066 53.002 53.050 0.029 0.000 0.930 84 N CB 0.442 38.957 38.487 0.047 0.000 1.157 84 N HN 0.417 nan 8.380 nan 0.000 0.532 85 V N -1.646 118.295 119.914 0.045 0.000 3.494 85 V HA -0.116 4.606 4.120 1.004 0.000 0.272 85 V C 0.873 176.987 176.094 0.034 0.000 1.233 85 V CA 0.232 62.554 62.300 0.037 0.000 1.205 85 V CB -2.160 29.690 31.823 0.044 0.000 0.958 85 V HN 0.852 nan 8.190 nan 0.000 0.495 86 Q N -1.152 118.673 119.800 0.042 0.000 0.380 86 Q HA 0.003 4.945 4.340 1.004 0.000 0.326 86 Q C 0.276 176.269 176.000 -0.012 0.000 1.091 86 Q CA 0.671 56.490 55.803 0.027 0.000 0.214 86 Q CB -1.766 26.972 28.738 -0.001 0.000 5.642 86 Q HN 2.104 nan 8.270 nan 0.000 0.305 87 G N -0.952 107.813 108.800 -0.059 0.000 2.655 87 G HA2 0.062 4.624 3.960 1.004 0.000 0.680 87 G HA3 0.062 4.624 3.960 1.004 0.000 0.680 87 G C -0.812 174.016 174.900 -0.120 0.000 1.302 87 G CA 0.134 45.092 45.100 -0.236 0.000 0.872 87 G HN 1.955 nan 8.290 nan 0.000 0.540 88 Y N -1.720 118.602 120.300 0.037 0.000 2.970 88 Y HA -0.123 5.028 4.550 1.002 0.000 0.164 88 Y C 0.816 176.751 175.900 0.059 0.000 1.661 88 Y CA 0.637 58.763 58.100 0.043 0.000 0.895 88 Y CB -1.279 37.202 38.460 0.034 0.000 1.437 88 Y HN 0.794 nan 8.280 nan 0.000 0.371 89 D N 2.657 123.151 120.400 0.156 0.000 2.541 89 D HA 0.127 5.369 4.640 1.004 0.000 0.231 89 D C 1.005 177.410 176.300 0.174 0.000 1.163 89 D CA 0.235 54.321 54.000 0.144 0.000 1.077 89 D CB -0.002 40.870 40.800 0.121 0.000 1.110 89 D HN 0.646 nan 8.370 nan 0.000 0.499 90 L N 1.828 123.164 121.223 0.188 0.000 2.291 90 L HA -0.122 4.820 4.340 1.004 0.000 0.214 90 L C 2.256 179.280 176.870 0.257 0.000 1.120 90 L CA 0.258 55.236 54.840 0.229 0.000 0.799 90 L CB 0.018 42.213 42.059 0.227 0.000 0.925 90 L HN 0.234 nan 8.230 nan 0.000 0.446 91 V N -0.212 119.824 119.914 0.203 0.000 2.244 91 V HA -0.251 4.471 4.120 1.004 0.000 0.244 91 V C 2.510 178.733 176.094 0.215 0.000 1.042 91 V CA 1.650 64.068 62.300 0.197 0.000 1.006 91 V CB -0.482 31.422 31.823 0.134 0.000 0.641 91 V HN 0.344 nan 8.190 nan 0.000 0.446 92 R N -0.166 120.448 120.500 0.190 0.000 2.193 92 R HA -0.084 4.859 4.340 1.004 0.000 0.229 92 R C 1.953 178.383 176.300 0.217 0.000 1.110 92 R CA 0.867 57.084 56.100 0.195 0.000 0.988 92 R CB -0.765 29.656 30.300 0.201 0.000 0.871 92 R HN 0.459 nan 8.270 nan 0.000 0.458 93 L N -0.685 120.677 121.223 0.231 0.000 2.056 93 L HA -0.066 4.877 4.340 1.004 0.000 0.207 93 L C 1.764 178.780 176.870 0.243 0.000 1.078 93 L CA 1.689 56.682 54.840 0.255 0.000 0.749 93 L CB -0.409 41.765 42.059 0.193 0.000 0.901 93 L HN 0.143 nan 8.230 nan 0.000 0.433 94 F N -0.517 119.449 119.950 0.026 0.000 2.234 94 F HA 0.118 5.238 4.527 0.987 0.000 0.296 94 F C 0.963 176.740 175.800 -0.039 0.000 1.089 94 F CA 0.176 58.092 58.000 -0.140 0.000 1.343 94 F CB 0.060 38.828 39.000 -0.387 0.000 1.040 94 F HN -0.259 nan 8.300 nan 0.000 0.498 95 V N 1.809 121.820 119.914 0.161 0.000 2.493 95 V HA 0.242 4.965 4.120 1.004 0.000 0.292 95 V C 1.142 177.225 176.094 -0.018 0.000 1.016 95 V CA 0.968 63.336 62.300 0.113 0.000 1.097 95 V CB -0.151 31.789 31.823 0.195 0.000 0.947 95 V HN 0.661 nan 8.190 nan 0.000 0.479 96 G N 4.225 112.935 108.800 -0.149 0.000 2.143 96 G HA2 -0.271 4.292 3.960 1.004 0.000 0.249 96 G HA3 -0.271 4.292 3.960 1.004 0.000 0.249 96 G C 0.820 175.657 174.900 -0.104 0.000 0.981 96 G CA 0.536 45.550 45.100 -0.143 0.000 0.665 96 G HN 1.196 nan 8.290 nan 0.000 0.528 97 S N -0.737 114.790 115.700 -0.288 0.000 2.593 97 S HA 0.352 5.425 4.470 1.004 0.000 0.217 97 S C 1.231 175.778 174.600 -0.087 0.000 0.966 97 S CA 0.692 58.763 58.200 -0.214 0.000 0.914 97 S CB -0.370 62.626 63.200 -0.340 0.000 0.776 97 S HN 1.188 nan 8.310 nan 0.000 0.523 98 F N 1.711 121.478 119.950 -0.305 0.000 3.097 98 F HA -0.197 4.943 4.527 1.022 0.000 0.278 98 F C 1.587 177.277 175.800 -0.182 0.000 0.917 98 F CA 0.873 58.738 58.000 -0.225 0.000 0.962 98 F CB -1.808 37.075 39.000 -0.195 0.000 0.964 98 F HN 0.558 nan 8.300 nan 0.000 0.668 99 G N -1.147 107.573 108.800 -0.133 0.000 2.225 99 G HA2 -0.374 4.188 3.960 1.004 0.000 0.254 99 G HA3 -0.374 4.188 3.960 1.004 0.000 0.254 99 G C 0.784 175.688 174.900 0.005 0.000 0.988 99 G CA 0.251 45.325 45.100 -0.043 0.000 0.625 99 G HN 0.610 nan 8.290 nan 0.000 0.527 100 L N -0.030 121.199 121.223 0.009 0.000 2.191 100 L HA 0.229 5.172 4.340 1.004 0.000 0.212 100 L C 2.109 179.030 176.870 0.086 0.000 1.103 100 L CA 2.085 56.964 54.840 0.065 0.000 0.769 100 L CB -0.158 41.969 42.059 0.113 0.000 0.908 100 L HN 0.269 nan 8.230 nan 0.000 0.438 101 L N -0.558 120.693 121.223 0.047 0.000 2.607 101 L HA 0.496 5.438 4.340 1.004 0.000 0.228 101 L C 0.965 178.000 176.870 0.274 0.000 1.123 101 L CA 0.496 55.413 54.840 0.127 0.000 0.890 101 L CB -0.602 41.474 42.059 0.029 0.000 1.103 101 L HN 0.377 nan 8.230 nan 0.000 0.468 102 G N 0.391 109.332 108.800 0.235 0.000 2.422 102 G HA2 -0.056 4.506 3.960 1.004 0.000 0.607 102 G HA3 -0.056 4.506 3.960 1.004 0.000 0.607 102 G C -0.657 174.465 174.900 0.369 0.000 1.270 102 G CA -0.514 44.768 45.100 0.304 0.000 0.992 102 G HN 0.340 nan 8.290 nan 0.000 0.499 103 R N -0.462 120.226 120.500 0.314 0.000 2.664 103 R HA 0.820 5.762 4.340 1.004 0.000 0.286 103 R C 0.129 176.553 176.300 0.207 0.000 0.967 103 R CA -0.126 56.143 56.100 0.282 0.000 0.933 103 R CB 1.854 32.245 30.300 0.151 0.000 1.146 103 R HN 1.761 nan 8.270 nan 0.000 0.468 104 A N 2.251 125.152 122.820 0.135 0.000 2.409 104 A HA 0.136 5.059 4.320 1.004 0.000 0.267 104 A C 0.360 177.946 177.584 0.005 0.000 1.127 104 A CA -0.476 51.519 52.037 -0.070 0.000 0.795 104 A CB 0.272 19.210 19.000 -0.103 0.000 1.061 104 A HN 1.009 nan 8.150 nan 0.000 0.502 105 E N 1.053 121.249 120.200 -0.007 0.000 2.276 105 E HA 0.025 4.977 4.350 1.004 0.000 0.193 105 E C 0.362 176.961 176.600 -0.002 0.000 0.983 105 E CA 0.547 56.948 56.400 0.001 0.000 0.861 105 E CB 0.423 30.119 29.700 -0.007 0.000 0.817 105 E HN 0.831 nan 8.360 nan 0.000 0.485 106 E N 0.412 120.605 120.200 -0.011 0.000 2.343 106 E HA 0.315 5.267 4.350 1.004 0.000 0.278 106 E C -1.616 174.989 176.600 0.008 0.000 0.910 106 E CA -0.720 55.683 56.400 0.005 0.000 0.757 106 E CB 2.241 31.944 29.700 0.005 0.000 1.218 106 E HN -0.057 nan 8.360 nan 0.000 0.435 107 V N 0.477 120.414 119.914 0.038 0.000 2.789 107 V HA 0.729 5.451 4.120 1.004 0.000 0.311 107 V C -1.069 175.072 176.094 0.078 0.000 1.073 107 V CA -0.736 61.598 62.300 0.056 0.000 0.921 107 V CB 1.677 33.552 31.823 0.087 0.000 1.009 107 V HN 0.403 nan 8.190 nan 0.000 0.426 108 V N 5.826 125.781 119.914 0.068 0.000 2.357 108 V HA 0.556 5.278 4.120 1.004 0.000 0.284 108 V C -0.148 175.990 176.094 0.073 0.000 1.018 108 V CA -0.305 62.044 62.300 0.082 0.000 0.841 108 V CB 1.107 32.945 31.823 0.025 0.000 0.991 108 V HN 0.824 nan 8.190 nan 0.000 0.437 109 L N 4.306 125.597 121.223 0.113 0.000 2.342 109 L HA 0.658 5.600 4.340 1.004 0.000 0.271 109 L C 0.249 177.172 176.870 0.088 0.000 1.008 109 L CA -0.764 54.126 54.840 0.084 0.000 0.818 109 L CB 2.076 44.210 42.059 0.125 0.000 1.296 109 L HN 0.574 nan 8.230 nan 0.000 0.427 110 R N 2.021 122.542 120.500 0.036 0.000 2.539 110 R HA 0.576 5.518 4.340 1.004 0.000 0.275 110 R C -1.303 175.014 176.300 0.028 0.000 1.077 110 R CA -0.300 55.824 56.100 0.041 0.000 1.097 110 R CB 0.646 30.945 30.300 -0.002 0.000 1.018 110 R HN 0.559 nan 8.270 nan 0.000 0.483 111 L N 3.943 125.182 121.223 0.027 0.000 2.346 111 L HA 0.582 5.524 4.340 1.004 0.000 0.274 111 L C -0.101 176.762 176.870 -0.011 0.000 1.007 111 L CA -1.181 53.642 54.840 -0.028 0.000 0.818 111 L CB 1.871 43.891 42.059 -0.065 0.000 1.284 111 L HN 0.591 nan 8.230 nan 0.000 0.424 112 R N 2.430 122.922 120.500 -0.013 0.000 2.589 112 R HA 0.522 5.464 4.340 1.004 0.000 0.293 112 R C -2.599 173.727 176.300 0.044 0.000 0.963 112 R CA -2.055 54.080 56.100 0.059 0.000 0.905 112 R CB 1.854 32.296 30.300 0.236 0.000 1.144 112 R HN 0.298 nan 8.270 nan 0.000 0.459 113 P HA 0.312 nan 4.420 nan 0.000 0.278 113 P C -0.510 176.854 177.300 0.106 0.000 1.238 113 P CA -0.335 62.797 63.100 0.055 0.000 0.794 113 P CB 1.296 32.996 31.700 0.001 0.000 0.955 114 G N 2.135 111.024 108.800 0.149 0.000 2.728 114 G HA2 0.232 4.794 3.960 1.004 0.000 0.294 114 G HA3 0.232 4.794 3.960 1.004 0.000 0.294 114 G C 0.462 175.449 174.900 0.144 0.000 1.398 114 G CA -0.513 44.651 45.100 0.108 0.000 1.183 114 G HN 0.196 nan 8.290 nan 0.000 0.578 115 R N 0.530 121.027 120.500 -0.004 0.000 2.200 115 R HA 0.359 5.301 4.340 1.004 0.000 0.208 115 R C 1.046 177.394 176.300 0.080 0.000 1.033 115 R CA 1.036 57.154 56.100 0.030 0.000 1.000 115 R CB 0.010 30.304 30.300 -0.010 0.000 0.906 115 R HN 0.762 nan 8.270 nan 0.000 0.462 116 A N 0.939 123.795 122.820 0.061 0.000 2.527 116 A HA 0.627 5.549 4.320 1.004 0.000 0.293 116 A C -1.181 176.412 177.584 0.016 0.000 1.117 116 A CA -0.667 51.416 52.037 0.078 0.000 0.723 116 A CB 1.802 20.841 19.000 0.067 0.000 1.313 116 A HN 0.129 nan 8.150 nan 0.000 0.411 117 Q N -0.368 119.475 119.800 0.071 0.000 2.462 117 Q HA 0.794 5.736 4.340 1.004 0.000 0.285 117 Q C -1.231 174.847 176.000 0.130 0.000 1.035 117 Q CA -0.805 54.994 55.803 -0.007 0.000 0.799 117 Q CB 2.204 31.024 28.738 0.136 0.000 1.452 117 Q HN 1.946 nan 8.270 nan 0.000 0.404 118 A N 1.743 124.644 122.820 0.134 0.000 2.456 118 A HA 0.621 5.543 4.320 1.004 0.000 0.288 118 A C -2.189 175.719 177.584 0.539 0.000 1.042 118 A CA -0.503 51.741 52.037 0.346 0.000 0.738 118 A CB 1.435 20.681 19.000 0.411 0.000 1.266 118 A HN 0.591 nan 8.150 nan 0.000 0.407 119 F N 4.158 124.353 119.950 0.408 0.000 2.375 119 F HA 0.748 5.885 4.527 1.017 0.000 0.361 119 F C -0.939 175.019 175.800 0.262 0.000 1.117 119 F CA -1.462 56.819 58.000 0.468 0.000 1.037 119 F CB 0.647 39.910 39.000 0.438 0.000 1.192 119 F HN 0.492 nan 8.300 nan 0.000 0.452 120 L N 5.839 127.115 121.223 0.088 0.000 2.301 120 L HA 0.740 5.682 4.340 1.004 0.000 0.264 120 L C -0.766 175.950 176.870 -0.256 0.000 1.016 120 L CA -1.262 53.517 54.840 -0.102 0.000 0.821 120 L CB 2.592 44.626 42.059 -0.042 0.000 1.346 120 L HN 0.562 nan 8.230 nan 0.000 0.429 121 R N 0.938 121.358 120.500 -0.135 0.000 2.668 121 R HA 0.832 5.775 4.340 1.004 0.000 0.272 121 R C -1.507 174.870 176.300 0.128 0.000 1.019 121 R CA -1.018 54.923 56.100 -0.265 0.000 0.894 121 R CB 2.462 32.129 30.300 -1.055 0.000 1.228 121 R HN 0.801 nan 8.270 nan 0.000 0.460 122 R N 0.685 121.331 120.500 0.244 0.000 2.710 122 R HA 0.520 5.462 4.340 1.004 0.000 0.270 122 R C -3.134 173.246 176.300 0.134 0.000 1.021 122 R CA -2.175 54.026 56.100 0.169 0.000 0.889 122 R CB 1.802 31.963 30.300 -0.230 0.000 1.243 122 R HN 0.343 nan 8.270 nan 0.000 0.464 123 P HA -0.045 nan 4.420 nan 0.000 0.262 123 P C -0.999 176.212 177.300 -0.148 0.000 1.182 123 P CA 0.116 62.973 63.100 -0.404 0.000 0.761 123 P CB 0.105 31.572 31.700 -0.390 0.000 0.795 124 F N 3.064 122.853 119.950 -0.268 0.000 2.406 124 F HA 0.263 5.393 4.527 1.004 0.000 0.327 124 F C 1.200 176.925 175.800 -0.125 0.000 1.153 124 F CA 0.421 58.335 58.000 -0.142 0.000 1.218 124 F CB 0.847 39.787 39.000 -0.100 0.000 1.215 124 F HN 0.308 nan 8.300 nan 0.000 0.570 125 S N 1.433 116.587 115.700 -0.910 0.000 2.952 125 S HA 0.506 5.578 4.470 1.004 0.000 0.251 125 S C 0.629 174.820 174.600 -0.682 0.000 1.021 125 S CA 0.054 57.891 58.200 -0.605 0.000 1.067 125 S CB 0.017 62.977 63.200 -0.399 0.000 1.002 125 S HN 1.602 nan 8.310 nan 0.000 0.574 126 G N 1.502 109.655 108.800 -1.077 0.000 3.211 126 G HA2 -0.204 4.358 3.960 1.004 0.000 0.206 126 G HA3 -0.204 4.358 3.960 1.004 0.000 0.206 126 G C 0.076 174.790 174.900 -0.311 0.000 1.418 126 G CA -0.028 44.840 45.100 -0.387 0.000 0.958 126 G HN 0.807 nan 8.290 nan 0.000 0.567 127 S N 0.412 115.870 115.700 -0.402 0.000 2.607 127 S HA 0.753 5.825 4.470 1.004 0.000 0.303 127 S C -0.556 173.980 174.600 -0.106 0.000 1.086 127 S CA -0.589 57.538 58.200 -0.120 0.000 0.995 127 S CB 1.463 64.652 63.200 -0.017 0.000 1.084 127 S HN 0.398 nan 8.310 nan 0.000 0.507 128 F N 3.421 123.533 119.950 0.271 0.000 2.495 128 F HA 0.275 5.411 4.527 1.015 0.000 0.365 128 F C -1.221 174.663 175.800 0.140 0.000 1.090 128 F CA -1.118 57.045 58.000 0.272 0.000 1.235 128 F CB 0.317 39.487 39.000 0.284 0.000 1.119 128 F HN 0.311 nan 8.300 nan 0.000 0.562 129 P HA 0.258 nan 4.420 nan 0.000 0.279 129 P C -1.087 176.322 177.300 0.182 0.000 1.252 129 P CA -0.750 62.456 63.100 0.177 0.000 0.811 129 P CB 0.969 32.743 31.700 0.123 0.000 1.035 130 R N 1.628 122.200 120.500 0.119 0.000 2.391 130 R HA 0.335 5.277 4.340 1.004 0.000 0.310 130 R C -0.059 176.295 176.300 0.090 0.000 1.174 130 R CA -0.714 55.443 56.100 0.096 0.000 1.118 130 R CB 0.174 30.514 30.300 0.066 0.000 1.134 130 R HN 0.386 nan 8.270 nan 0.000 0.524 131 L N 2.121 123.413 121.223 0.115 0.000 2.439 131 L HA 0.427 5.369 4.340 1.004 0.000 0.261 131 L C 0.332 177.247 176.870 0.076 0.000 1.153 131 L CA -0.371 54.544 54.840 0.127 0.000 0.808 131 L CB 1.221 43.413 42.059 0.222 0.000 1.126 131 L HN 0.220 nan 8.230 nan 0.000 0.460 132 V N 4.091 124.052 119.914 0.078 0.000 2.532 132 V HA 0.494 5.216 4.120 1.004 0.000 0.294 132 V C -2.168 173.967 176.094 0.069 0.000 1.036 132 V CA -1.247 61.080 62.300 0.046 0.000 0.876 132 V CB 2.148 33.992 31.823 0.034 0.000 1.012 132 V HN 0.768 nan 8.190 nan 0.000 0.432 133 P HA 0.259 nan 4.420 nan 0.000 0.274 133 P C -0.230 177.000 177.300 -0.118 0.000 1.237 133 P CA -0.003 63.076 63.100 -0.035 0.000 0.793 133 P CB 0.679 32.352 31.700 -0.045 0.000 0.977 134 T N 3.944 118.400 114.554 -0.164 0.000 2.799 134 T HA 0.216 5.168 4.350 1.004 0.000 0.296 134 T C -1.849 172.560 174.700 -0.485 0.000 0.947 134 T CA -0.657 61.327 62.100 -0.194 0.000 1.141 134 T CB -0.245 68.554 68.868 -0.116 0.000 0.891 134 T HN 0.414 nan 8.240 nan 0.000 0.533 135 P HA 0.216 nan 4.420 nan 0.000 0.275 135 P C 0.765 177.814 177.300 -0.417 0.000 1.228 135 P CA -0.616 61.987 63.100 -0.829 0.000 0.786 135 P CB 0.969 32.312 31.700 -0.595 0.000 0.927 136 R N 0.827 121.155 120.500 -0.287 0.000 2.152 136 R HA 0.037 4.979 4.340 1.004 0.000 0.232 136 R C 0.294 176.246 176.300 -0.579 0.000 1.117 136 R CA 1.193 57.049 56.100 -0.405 0.000 0.981 136 R CB -0.506 29.376 30.300 -0.697 0.000 0.870 136 R HN 0.518 nan 8.270 nan 0.000 0.451 137 F N -0.790 119.234 119.950 0.123 0.000 2.578 137 F HA 0.456 5.507 4.527 0.873 0.000 0.311 137 F C -0.521 175.354 175.800 0.125 0.000 1.094 137 F CA -1.192 56.908 58.000 0.167 0.000 0.923 137 F CB 1.749 40.949 39.000 0.335 0.000 1.230 137 F HN -0.303 nan 8.300 nan 0.000 0.450 138 L N 4.720 126.096 121.223 0.255 0.000 2.493 138 L HA 0.814 5.756 4.340 1.004 0.000 0.265 138 L C -1.626 175.354 176.870 0.183 0.000 0.954 138 L CA -0.653 54.283 54.840 0.161 0.000 0.844 138 L CB 1.816 43.895 42.059 0.034 0.000 1.302 138 L HN 0.541 nan 8.230 nan 0.000 0.405 139 F N 2.685 122.759 119.950 0.206 0.000 2.741 139 F HA 0.954 6.084 4.527 1.004 0.000 0.311 139 F C -1.253 174.715 175.800 0.281 0.000 1.149 139 F CA -0.658 57.464 58.000 0.203 0.000 0.930 139 F CB 1.014 40.020 39.000 0.011 0.000 1.312 139 F HN 0.653 nan 8.300 nan 0.000 0.450 140 A N 1.909 124.805 122.820 0.126 0.000 2.350 140 A HA 0.890 5.812 4.320 1.004 0.000 0.324 140 A C -2.019 175.334 177.584 -0.385 0.000 1.118 140 A CA -0.822 50.882 52.037 -0.555 0.000 0.783 140 A CB 1.622 19.473 19.000 -1.916 0.000 1.236 140 A HN 1.336 nan 8.150 nan 0.000 0.457 141 L N 1.062 122.193 121.223 -0.152 0.000 2.505 141 L HA 0.482 5.424 4.340 1.004 0.000 0.266 141 L C -0.863 176.107 176.870 0.167 0.000 0.954 141 L CA -0.014 54.870 54.840 0.074 0.000 0.852 141 L CB 2.055 44.270 42.059 0.260 0.000 1.282 141 L HN 0.774 nan 8.230 nan 0.000 0.403 142 E N 3.160 123.449 120.200 0.148 0.000 2.194 142 E HA 0.145 5.097 4.350 1.004 0.000 0.284 142 E C -0.676 176.084 176.600 0.266 0.000 1.035 142 E CA -0.166 56.366 56.400 0.220 0.000 0.836 142 E CB 1.307 31.135 29.700 0.213 0.000 1.070 142 E HN 0.505 nan 8.360 nan 0.000 0.401 143 D N 2.650 123.279 120.400 0.382 0.000 2.363 143 D HA -0.027 5.215 4.640 1.004 0.000 0.214 143 D C 0.419 176.858 176.300 0.231 0.000 1.093 143 D CA 0.038 54.227 54.000 0.316 0.000 0.837 143 D CB 0.193 41.239 40.800 0.409 0.000 0.948 143 D HN 0.564 nan 8.370 nan 0.000 0.507 144 E N -0.030 120.287 120.200 0.195 0.000 4.129 144 E HA -0.224 4.728 4.350 1.004 0.000 0.354 144 E C 0.033 176.714 176.600 0.135 0.000 0.673 144 E CA 1.314 57.794 56.400 0.134 0.000 1.347 144 E CB -1.670 28.091 29.700 0.102 0.000 1.722 144 E HN 0.514 nan 8.360 nan 0.000 0.410 145 E N -0.495 119.824 120.200 0.197 0.000 2.548 145 E HA 0.472 5.425 4.350 1.004 0.000 0.206 145 E C 0.642 177.271 176.600 0.049 0.000 1.005 145 E CA 0.181 56.684 56.400 0.172 0.000 0.951 145 E CB 1.061 30.951 29.700 0.317 0.000 1.035 145 E HN 0.420 nan 8.360 nan 0.000 0.470 146 G N 1.926 110.743 108.800 0.030 0.000 2.479 146 G HA2 -0.125 4.437 3.960 1.004 0.000 0.686 146 G HA3 -0.125 4.437 3.960 1.004 0.000 0.686 146 G C -3.100 171.718 174.900 -0.136 0.000 1.295 146 G CA -1.334 43.717 45.100 -0.082 0.000 0.922 146 G HN -0.146 nan 8.290 nan 0.000 0.582 147 P HA 0.503 nan 4.420 nan 0.000 0.274 147 P C -0.774 176.381 177.300 -0.241 0.000 1.231 147 P CA 0.089 63.162 63.100 -0.044 0.000 0.790 147 P CB 0.455 32.243 31.700 0.146 0.000 0.951 148 W N 1.733 123.044 121.300 0.017 0.000 2.839 148 W HA 0.473 5.734 4.660 1.002 0.000 0.334 148 W C -1.004 175.522 176.519 0.012 0.000 1.064 148 W CA -0.612 56.752 57.345 0.030 0.000 1.236 148 W CB 1.298 30.782 29.460 0.039 0.000 1.405 148 W HN 0.144 nan 8.180 nan 0.000 0.478 149 L N 4.444 125.856 121.223 0.316 0.000 2.264 149 L HA 0.503 5.445 4.340 1.004 0.000 0.289 149 L C -1.351 175.668 176.870 0.248 0.000 1.044 149 L CA -0.607 54.436 54.840 0.339 0.000 0.807 149 L CB -0.156 42.205 42.059 0.503 0.000 1.192 149 L HN 0.339 nan 8.230 nan 0.000 0.425 150 Y N 3.888 124.097 120.300 -0.152 0.000 2.387 150 Y HA 0.773 5.925 4.550 1.005 0.000 0.336 150 Y C 0.218 175.942 175.900 -0.293 0.000 1.067 150 Y CA -0.354 57.494 58.100 -0.420 0.000 1.114 150 Y CB 2.043 39.770 38.460 -1.221 0.000 1.208 150 Y HN 0.729 nan 8.280 nan 0.000 0.458 151 A N 3.331 126.123 122.820 -0.046 0.000 2.422 151 A HA 0.644 5.566 4.320 1.004 0.000 0.302 151 A C -2.335 175.508 177.584 0.432 0.000 1.041 151 A CA -0.654 51.418 52.037 0.058 0.000 0.708 151 A CB 0.902 19.682 19.000 -0.368 0.000 1.257 151 A HN 0.759 nan 8.150 nan 0.000 0.414 152 Y N 2.367 122.868 120.300 0.335 0.000 2.361 152 Y HA 0.660 5.801 4.550 0.985 0.000 0.337 152 Y C -0.500 175.484 175.900 0.139 0.000 0.965 152 Y CA -0.267 58.066 58.100 0.388 0.000 1.091 152 Y CB 1.384 40.082 38.460 0.398 0.000 1.182 152 Y HN 0.881 nan 8.280 nan 0.000 0.450 153 H N 6.010 124.639 119.070 -0.734 0.000 3.016 153 H HA 0.522 5.676 4.556 0.997 0.000 0.362 153 H C -1.890 172.957 175.328 -0.803 0.000 1.233 153 H CA -0.859 54.634 56.048 -0.924 0.000 1.124 153 H CB 2.131 31.122 29.762 -1.284 0.000 1.850 153 H HN 0.646 nan 8.280 nan 0.000 0.549 154 F N 0.464 119.659 119.950 -1.260 0.000 2.668 154 F HA 0.745 5.852 4.527 0.967 0.000 0.309 154 F C -0.192 175.026 175.800 -0.970 0.000 1.117 154 F CA 0.053 57.382 58.000 -1.118 0.000 0.951 154 F CB 1.399 39.385 39.000 -1.689 0.000 1.323 154 F HN 0.822 nan 8.300 nan 0.000 0.451 155 G N 0.278 108.880 108.800 -0.330 0.000 2.403 155 G HA2 0.239 4.801 3.960 1.004 0.000 0.223 155 G HA3 0.239 4.801 3.960 1.004 0.000 0.223 155 G C -1.954 172.855 174.900 -0.152 0.000 1.287 155 G CA -0.980 43.986 45.100 -0.223 0.000 0.982 155 G HN 1.038 nan 8.290 nan 0.000 0.471 156 H N 1.653 120.696 119.070 -0.046 0.000 2.815 156 H HA 0.330 5.488 4.556 1.004 0.000 0.350 156 H C -1.420 173.912 175.328 0.008 0.000 1.080 156 H CA -0.323 55.723 56.048 -0.003 0.000 1.433 156 H CB 0.844 30.609 29.762 0.005 0.000 1.432 156 H HN 0.153 nan 8.280 nan 0.000 0.592 157 P HA -0.233 nan 4.420 nan 0.000 0.217 157 P C 1.357 178.721 177.300 0.107 0.000 1.148 157 P CA 1.689 64.848 63.100 0.098 0.000 0.834 157 P CB 0.286 32.037 31.700 0.085 0.000 0.783 158 K N 0.064 120.534 120.400 0.117 0.000 2.062 158 K HA -0.170 4.752 4.320 1.004 0.000 0.205 158 K C 2.134 178.793 176.600 0.100 0.000 1.051 158 K CA 1.286 57.627 56.287 0.090 0.000 0.941 158 K CB -0.194 32.342 32.500 0.060 0.000 0.719 158 K HN 0.041 nan 8.250 nan 0.000 0.440 159 E N 0.027 120.299 120.200 0.121 0.000 2.107 159 E HA -0.119 4.833 4.350 1.004 0.000 0.191 159 E C 1.857 178.576 176.600 0.198 0.000 0.982 159 E CA 0.855 57.338 56.400 0.138 0.000 0.809 159 E CB 0.272 30.058 29.700 0.144 0.000 0.756 159 E HN 0.127 nan 8.360 nan 0.000 0.459 160 V N 1.182 121.199 119.914 0.171 0.000 2.307 160 V HA -0.229 4.493 4.120 1.004 0.000 0.245 160 V C 2.388 178.633 176.094 0.253 0.000 1.045 160 V CA 2.072 64.512 62.300 0.233 0.000 1.024 160 V CB -0.554 31.345 31.823 0.125 0.000 0.651 160 V HN 0.267 nan 8.190 nan 0.000 0.449 161 E N 0.967 121.263 120.200 0.160 0.000 2.085 161 E HA -0.268 4.685 4.350 1.004 0.000 0.194 161 E C 2.302 178.970 176.600 0.113 0.000 0.994 161 E CA 1.816 58.287 56.400 0.118 0.000 0.801 161 E CB -0.391 29.360 29.700 0.086 0.000 0.743 161 E HN 0.484 nan 8.360 nan 0.000 0.453 162 R N -1.035 119.544 120.500 0.131 0.000 2.081 162 R HA -0.152 4.790 4.340 1.004 0.000 0.235 162 R C 2.271 178.665 176.300 0.157 0.000 1.131 162 R CA 1.496 57.667 56.100 0.118 0.000 0.960 162 R CB -0.567 29.799 30.300 0.111 0.000 0.856 162 R HN 0.332 nan 8.270 nan 0.000 0.436 163 F N 1.504 121.493 119.950 0.064 0.000 2.075 163 F HA -0.140 4.996 4.527 1.015 0.000 0.297 163 F C 2.118 177.977 175.800 0.100 0.000 1.113 163 F CA 1.536 59.570 58.000 0.057 0.000 1.218 163 F CB -0.378 38.662 39.000 0.066 0.000 0.984 163 F HN -0.097 nan 8.300 nan 0.000 0.472 164 R N 0.461 120.850 120.500 -0.186 0.000 2.103 164 R HA -0.206 4.736 4.340 1.004 0.000 0.242 164 R C 2.110 178.329 176.300 -0.135 0.000 1.142 164 R CA 2.095 58.042 56.100 -0.255 0.000 0.960 164 R CB -0.729 29.544 30.300 -0.045 0.000 0.858 164 R HN 0.493 nan 8.270 nan 0.000 0.439 165 E N -0.182 119.990 120.200 -0.046 0.000 2.204 165 E HA -0.113 4.839 4.350 1.004 0.000 0.194 165 E C 1.739 178.325 176.600 -0.023 0.000 0.989 165 E CA 0.972 57.360 56.400 -0.021 0.000 0.824 165 E CB 0.062 29.768 29.700 0.009 0.000 0.756 165 E HN 0.358 nan 8.360 nan 0.000 0.477 166 A N -0.011 122.800 122.820 -0.016 0.000 2.044 166 A HA 0.014 4.936 4.320 1.004 0.000 0.213 166 A C 1.696 179.285 177.584 0.008 0.000 1.169 166 A CA 0.229 52.274 52.037 0.014 0.000 0.724 166 A CB -0.138 18.906 19.000 0.073 0.000 0.840 166 A HN 0.252 nan 8.150 nan 0.000 0.463 167 F N -0.148 119.659 119.950 -0.240 0.000 2.274 167 F HA 0.358 5.492 4.527 1.011 0.000 0.288 167 F C 1.709 177.399 175.800 -0.184 0.000 1.069 167 F CA 1.251 59.103 58.000 -0.247 0.000 1.343 167 F CB -0.032 38.650 39.000 -0.532 0.000 1.089 167 F HN 0.481 nan 8.300 nan 0.000 0.517 168 G N 0.339 109.104 108.800 -0.058 0.000 2.514 168 G HA2 0.083 4.646 3.960 1.004 0.000 0.265 168 G HA3 0.083 4.646 3.960 1.004 0.000 0.265 168 G C 0.870 175.769 174.900 -0.003 0.000 1.150 168 G CA 0.178 45.232 45.100 -0.077 0.000 0.959 168 G HN 1.554 nan 8.290 nan 0.000 0.556 169 G N -0.186 108.571 108.800 -0.072 0.000 2.569 169 G HA2 0.299 4.861 3.960 1.004 0.000 0.259 169 G HA3 0.299 4.861 3.960 1.004 0.000 0.259 169 G C 0.048 174.973 174.900 0.041 0.000 1.263 169 G CA 1.612 46.717 45.100 0.008 0.000 0.928 169 G HN 2.466 nan 8.290 nan 0.000 0.572 170 E N -0.445 119.779 120.200 0.040 0.000 2.367 170 E HA 0.645 5.597 4.350 1.004 0.000 0.273 170 E C -0.535 176.047 176.600 -0.029 0.000 0.903 170 E CA -0.814 55.585 56.400 -0.001 0.000 0.764 170 E CB 2.036 31.719 29.700 -0.028 0.000 1.252 170 E HN 0.554 nan 8.360 nan 0.000 0.446 171 E N 0.845 121.042 120.200 -0.006 0.000 2.413 171 E HA 0.336 5.288 4.350 1.004 0.000 0.263 171 E C -1.312 175.257 176.600 -0.052 0.000 1.015 171 E CA 0.219 56.627 56.400 0.014 0.000 0.916 171 E CB 0.971 30.707 29.700 0.060 0.000 0.947 171 E HN 0.589 nan 8.360 nan 0.000 0.440 172 A N 4.208 126.982 122.820 -0.077 0.000 2.365 172 A HA 0.727 5.649 4.320 1.004 0.000 0.318 172 A C -0.765 176.890 177.584 0.118 0.000 1.091 172 A CA -0.848 51.106 52.037 -0.139 0.000 0.763 172 A CB 1.123 19.831 19.000 -0.487 0.000 1.248 172 A HN 0.565 nan 8.150 nan 0.000 0.442 173 R N 1.042 121.629 120.500 0.144 0.000 2.543 173 R HA 0.553 5.496 4.340 1.004 0.000 0.268 173 R C -2.672 173.828 176.300 0.333 0.000 1.067 173 R CA -1.876 54.357 56.100 0.222 0.000 1.142 173 R CB -0.272 30.097 30.300 0.115 0.000 1.110 173 R HN 0.435 nan 8.270 nan 0.000 0.549 174 P HA -0.023 nan 4.420 nan 0.000 0.264 174 P C -0.770 176.612 177.300 0.137 0.000 1.183 174 P CA 0.529 63.710 63.100 0.135 0.000 0.763 174 P CB 0.418 32.107 31.700 -0.019 0.000 0.807 175 L N 2.851 124.157 121.223 0.137 0.000 2.334 175 L HA 0.481 5.424 4.340 1.004 0.000 0.275 175 L C 0.367 177.220 176.870 -0.028 0.000 1.036 175 L CA -0.456 54.425 54.840 0.067 0.000 0.807 175 L CB 1.274 43.381 42.059 0.079 0.000 1.231 175 L HN 0.279 nan 8.230 nan 0.000 0.438 176 D N 2.376 122.756 120.400 -0.033 0.000 2.469 176 D HA 0.295 5.537 4.640 1.004 0.000 0.251 176 D C -0.130 176.140 176.300 -0.050 0.000 1.173 176 D CA -0.392 53.572 54.000 -0.061 0.000 0.882 176 D CB 1.614 42.388 40.800 -0.043 0.000 1.129 176 D HN 0.193 nan 8.370 nan 0.000 0.549 177 L N 3.482 124.661 121.223 -0.073 0.000 2.607 177 L HA 0.309 5.251 4.340 1.004 0.000 0.228 177 L C 2.255 179.175 176.870 0.084 0.000 1.123 177 L CA 0.179 55.025 54.840 0.009 0.000 0.890 177 L CB -0.287 41.781 42.059 0.015 0.000 1.103 177 L HN 0.304 nan 8.230 nan 0.000 0.468 178 R N 0.471 120.971 120.500 -0.000 0.000 2.103 178 R HA -0.170 4.772 4.340 1.004 0.000 0.242 178 R C -0.446 175.868 176.300 0.024 0.000 1.142 178 R CA 1.532 57.641 56.100 0.015 0.000 0.960 178 R CB -1.475 28.802 30.300 -0.038 0.000 0.858 178 R HN 0.312 nan 8.270 nan 0.000 0.439 179 P HA -0.122 nan 4.420 nan 0.000 0.222 179 P C 0.392 177.645 177.300 -0.078 0.000 1.147 179 P CA 1.276 64.356 63.100 -0.034 0.000 0.790 179 P CB 0.077 31.757 31.700 -0.033 0.000 0.780 180 R N -2.281 118.144 120.500 -0.125 0.000 2.334 180 R HA 0.214 5.157 4.340 1.004 0.000 0.216 180 R C -0.030 175.844 176.300 -0.710 0.000 0.905 180 R CA 0.234 56.114 56.100 -0.366 0.000 1.064 180 R CB 0.121 30.170 30.300 -0.418 0.000 1.046 180 R HN 0.206 nan 8.270 nan 0.000 0.508 181 F N 0.547 120.463 119.950 -0.057 0.000 2.576 181 F HA 0.275 5.410 4.527 1.013 0.000 0.365 181 F C -1.647 174.119 175.800 -0.055 0.000 1.506 181 F CA -2.059 55.907 58.000 -0.057 0.000 1.113 181 F CB 1.383 40.325 39.000 -0.097 0.000 1.293 181 F HN -0.148 nan 8.300 nan 0.000 0.540 182 P HA -0.173 nan 4.420 nan 0.000 0.219 182 P C 1.009 178.326 177.300 0.030 0.000 1.146 182 P CA 1.424 64.536 63.100 0.020 0.000 0.808 182 P CB 0.235 31.929 31.700 -0.010 0.000 0.779 183 R N -0.630 119.897 120.500 0.045 0.000 2.317 183 R HA 0.388 5.330 4.340 1.004 0.000 0.208 183 R C 0.732 177.063 176.300 0.053 0.000 0.914 183 R CA 0.417 56.541 56.100 0.040 0.000 1.060 183 R CB 0.176 30.497 30.300 0.035 0.000 1.015 183 R HN 0.220 nan 8.270 nan 0.000 0.498 184 G N 0.948 109.795 108.800 0.078 0.000 2.576 184 G HA2 -0.157 4.405 3.960 1.004 0.000 0.686 184 G HA3 -0.157 4.405 3.960 1.004 0.000 0.686 184 G C -1.401 173.542 174.900 0.072 0.000 1.242 184 G CA -1.068 44.060 45.100 0.047 0.000 0.819 184 G HN 0.071 nan 8.290 nan 0.000 0.655 185 L N 2.674 123.853 121.223 -0.074 0.000 2.387 185 L HA 0.637 5.579 4.340 1.004 0.000 0.267 185 L C 1.125 177.957 176.870 -0.065 0.000 1.197 185 L CA 0.950 55.645 54.840 -0.242 0.000 1.070 185 L CB -0.167 41.570 42.059 -0.537 0.000 1.349 185 L HN 1.112 nan 8.230 nan 0.000 0.422 186 G N 3.457 112.284 108.800 0.045 0.000 2.583 186 G HA2 0.528 5.090 3.960 1.004 0.000 0.280 186 G HA3 0.528 5.090 3.960 1.004 0.000 0.280 186 G C -0.766 174.168 174.900 0.057 0.000 1.376 186 G CA -0.867 44.257 45.100 0.041 0.000 1.043 186 G HN 0.367 nan 8.290 nan 0.000 0.538 187 L N -0.034 121.161 121.223 -0.047 0.000 2.322 187 L HA 0.767 5.710 4.340 1.004 0.000 0.279 187 L C 0.657 177.519 176.870 -0.013 0.000 1.036 187 L CA -0.229 54.559 54.840 -0.087 0.000 0.807 187 L CB 1.502 43.430 42.059 -0.219 0.000 1.226 187 L HN 0.917 nan 8.230 nan 0.000 0.433 188 G N 1.142 109.954 108.800 0.019 0.000 2.324 188 G HA2 0.084 4.647 3.960 1.004 0.000 0.293 188 G HA3 0.084 4.647 3.960 1.004 0.000 0.293 188 G C -1.269 173.666 174.900 0.059 0.000 1.297 188 G CA -0.692 44.429 45.100 0.035 0.000 0.853 188 G HN 0.357 nan 8.290 nan 0.000 0.535 189 E N 0.869 121.094 120.200 0.042 0.000 2.148 189 E HA 0.354 5.307 4.350 1.004 0.000 0.308 189 E C 0.915 177.574 176.600 0.099 0.000 1.278 189 E CA 0.389 56.807 56.400 0.032 0.000 1.368 189 E CB 0.308 30.005 29.700 -0.005 0.000 1.229 189 E HN 0.756 nan 8.360 nan 0.000 0.494 190 G N 1.656 110.573 108.800 0.195 0.000 2.568 190 G HA2 0.275 4.837 3.960 1.004 0.000 0.293 190 G HA3 0.275 4.837 3.960 1.004 0.000 0.293 190 G C -1.687 173.444 174.900 0.385 0.000 1.347 190 G CA -0.969 44.296 45.100 0.274 0.000 1.039 190 G HN 0.063 nan 8.290 nan 0.000 0.523 191 P HA 0.140 nan 4.420 nan 0.000 0.249 191 P C -0.238 177.344 177.300 0.469 0.000 1.229 191 P CA 0.249 63.594 63.100 0.409 0.000 0.788 191 P CB 0.281 32.109 31.700 0.214 0.000 1.072 192 L N 0.829 122.434 121.223 0.636 0.000 2.408 192 L HA 0.682 5.624 4.340 1.004 0.000 0.268 192 L C -1.733 175.653 176.870 0.859 0.000 0.986 192 L CA -0.806 54.381 54.840 0.578 0.000 0.820 192 L CB 1.646 44.011 42.059 0.511 0.000 1.303 192 L HN 0.012 nan 8.230 nan 0.000 0.411 193 W N 3.192 124.812 121.300 0.533 0.000 3.363 193 W HA 0.719 5.981 4.660 1.002 0.000 0.306 193 W C -1.700 175.190 176.519 0.618 0.000 1.253 193 W CA -0.644 57.007 57.345 0.510 0.000 1.195 193 W CB 0.523 30.170 29.460 0.311 0.000 1.366 193 W HN 0.674 nan 8.180 nan 0.000 0.551 194 D N 0.624 121.441 120.400 0.695 0.000 2.758 194 D HA 0.352 5.595 4.640 1.004 0.000 0.262 194 D C 0.644 177.055 176.300 0.185 0.000 1.113 194 D CA -0.874 53.332 54.000 0.342 0.000 1.114 194 D CB 0.626 41.518 40.800 0.153 0.000 1.363 194 D HN 0.442 nan 8.370 nan 0.000 0.617 195 L N -0.951 120.176 121.223 -0.159 0.000 2.353 195 L HA 0.014 4.956 4.340 1.004 0.000 0.220 195 L C 2.315 179.133 176.870 -0.088 0.000 1.133 195 L CA 0.982 55.740 54.840 -0.137 0.000 0.798 195 L CB -0.274 41.650 42.059 -0.225 0.000 0.922 195 L HN 0.262 nan 8.230 nan 0.000 0.445 196 R N -1.527 118.875 120.500 -0.162 0.000 2.121 196 R HA 0.210 5.152 4.340 1.004 0.000 0.206 196 R C -0.157 175.782 176.300 -0.601 0.000 1.094 196 R CA 0.414 56.228 56.100 -0.477 0.000 1.055 196 R CB 0.410 30.250 30.300 -0.768 0.000 0.964 196 R HN 0.056 nan 8.270 nan 0.000 0.473 197 F N -0.518 119.391 119.950 -0.069 0.000 2.640 197 F HA 0.470 5.592 4.527 0.991 0.000 0.324 197 F C -0.263 175.376 175.800 -0.268 0.000 1.077 197 F CA -1.159 56.681 58.000 -0.266 0.000 0.965 197 F CB 1.230 39.868 39.000 -0.602 0.000 1.351 197 F HN -0.327 nan 8.300 nan 0.000 0.487 198 R N 0.948 121.433 120.500 -0.024 0.000 2.393 198 R HA 0.525 5.468 4.340 1.004 0.000 0.315 198 R C -1.931 174.339 176.300 -0.050 0.000 0.952 198 R CA -0.463 55.691 56.100 0.089 0.000 0.842 198 R CB 0.731 31.053 30.300 0.037 0.000 1.163 198 R HN 0.642 nan 8.270 nan 0.000 0.450 199 Y N 1.884 122.364 120.300 0.299 0.000 2.376 199 Y HA 0.359 5.508 4.550 0.998 0.000 0.325 199 Y C 0.225 176.301 175.900 0.293 0.000 1.199 199 Y CA -0.384 57.820 58.100 0.173 0.000 1.206 199 Y CB 1.615 40.061 38.460 -0.023 0.000 1.229 199 Y HN 0.499 nan 8.280 nan 0.000 0.480 200 Q N 1.200 121.257 119.800 0.429 0.000 2.340 200 Q HA 0.226 5.168 4.340 1.004 0.000 0.276 200 Q C -1.907 174.342 176.000 0.415 0.000 1.048 200 Q CA -1.014 55.034 55.803 0.407 0.000 0.832 200 Q CB 1.901 30.761 28.738 0.203 0.000 1.373 200 Q HN 0.726 nan 8.270 nan 0.000 0.409 201 D N 1.871 122.483 120.400 0.352 0.000 2.434 201 D HA 0.234 5.477 4.640 1.004 0.000 0.252 201 D C 0.931 177.318 176.300 0.145 0.000 1.185 201 D CA 2.215 56.370 54.000 0.258 0.000 0.886 201 D CB 0.314 41.107 40.800 -0.011 0.000 1.148 201 D HN 0.802 nan 8.370 nan 0.000 0.483 202 G N 2.774 111.654 108.800 0.133 0.000 2.153 202 G HA2 -0.182 4.380 3.960 1.004 0.000 0.252 202 G HA3 -0.182 4.380 3.960 1.004 0.000 0.252 202 G C 0.688 175.621 174.900 0.055 0.000 0.994 202 G CA 0.113 45.256 45.100 0.070 0.000 0.698 202 G HN 0.868 nan 8.290 nan 0.000 0.521 203 G N -0.290 108.555 108.800 0.075 0.000 2.569 203 G HA2 0.682 5.245 3.960 1.004 0.000 0.249 203 G HA3 0.682 5.245 3.960 1.004 0.000 0.249 203 G C 0.658 175.557 174.900 -0.001 0.000 1.216 203 G CA 0.535 45.659 45.100 0.040 0.000 0.845 203 G HN 1.546 nan 8.290 nan 0.000 0.568 204 A N 0.558 123.360 122.820 -0.030 0.000 2.366 204 A HA 0.554 5.476 4.320 1.004 0.000 0.249 204 A C 0.962 178.475 177.584 -0.118 0.000 1.084 204 A CA 0.215 52.216 52.037 -0.061 0.000 0.794 204 A CB 0.506 19.468 19.000 -0.064 0.000 1.034 204 A HN 1.060 nan 8.150 nan 0.000 0.491 205 S N 1.404 117.019 115.700 -0.142 0.000 2.601 205 S HA 0.501 5.573 4.470 1.004 0.000 0.271 205 S C -2.159 172.222 174.600 -0.365 0.000 1.305 205 S CA -1.279 56.764 58.200 -0.262 0.000 1.022 205 S CB 0.213 63.314 63.200 -0.165 0.000 0.940 205 S HN 0.624 nan 8.310 nan 0.000 0.525 206 P HA 0.231 nan 4.420 nan 0.000 0.269 206 P C -2.676 174.423 177.300 -0.334 0.000 1.209 206 P CA -1.260 61.555 63.100 -0.477 0.000 0.776 206 P CB -0.471 30.844 31.700 -0.641 0.000 0.876 207 P HA 0.255 nan 4.420 nan 0.000 0.276 207 P C -2.428 174.794 177.300 -0.130 0.000 1.253 207 P CA -1.144 61.875 63.100 -0.135 0.000 0.766 207 P CB -0.559 31.087 31.700 -0.089 0.000 0.845 208 P HA 0.287 nan 4.420 nan 0.000 0.275 208 P C -2.186 175.107 177.300 -0.012 0.000 1.228 208 P CA -1.405 61.644 63.100 -0.085 0.000 0.786 208 P CB -0.611 31.082 31.700 -0.011 0.000 0.927 209 P HA 0.173 nan 4.420 nan 0.000 0.274 209 P C -2.164 175.201 177.300 0.107 0.000 1.237 209 P CA -1.617 61.519 63.100 0.059 0.000 0.793 209 P CB 0.114 31.858 31.700 0.073 0.000 0.977 210 P HA -0.253 nan 4.420 nan 0.000 0.216 210 P C 1.582 178.938 177.300 0.092 0.000 1.157 210 P CA 2.567 65.710 63.100 0.072 0.000 0.880 210 P CB -0.440 31.290 31.700 0.050 0.000 0.791 211 A N -1.736 121.148 122.820 0.107 0.000 1.908 211 A HA -0.229 4.693 4.320 1.004 0.000 0.218 211 A C 2.111 179.752 177.584 0.095 0.000 1.181 211 A CA 1.634 53.728 52.037 0.094 0.000 0.627 211 A CB -1.822 17.241 19.000 0.105 0.000 0.818 211 A HN 0.106 nan 8.150 nan 0.000 0.445 212 F N -0.034 119.932 119.950 0.025 0.000 2.186 212 F HA -0.074 5.054 4.527 1.002 0.000 0.299 212 F C 2.089 177.903 175.800 0.023 0.000 1.090 212 F CA 1.384 59.399 58.000 0.026 0.000 1.307 212 F CB -0.172 38.839 39.000 0.019 0.000 1.019 212 F HN 0.106 nan 8.300 nan 0.000 0.489 213 L N -0.757 120.578 121.223 0.187 0.000 2.083 213 L HA -0.220 4.723 4.340 1.004 0.000 0.209 213 L C 2.575 179.480 176.870 0.057 0.000 1.083 213 L CA 1.240 56.146 54.840 0.110 0.000 0.752 213 L CB -0.561 41.547 42.059 0.081 0.000 0.899 213 L HN 0.028 nan 8.230 nan 0.000 0.433 214 R N 0.302 120.825 120.500 0.039 0.000 2.062 214 R HA -0.150 4.792 4.340 1.004 0.000 0.231 214 R C 2.367 178.661 176.300 -0.010 0.000 1.136 214 R CA 1.669 57.777 56.100 0.014 0.000 0.948 214 R CB -0.540 29.768 30.300 0.013 0.000 0.845 214 R HN 0.404 nan 8.270 nan 0.000 0.430 215 L N -0.822 120.368 121.223 -0.054 0.000 2.131 215 L HA 0.040 4.983 4.340 1.004 0.000 0.210 215 L C 2.235 179.072 176.870 -0.056 0.000 1.092 215 L CA 1.705 56.494 54.840 -0.086 0.000 0.759 215 L CB -0.607 41.337 42.059 -0.191 0.000 0.903 215 L HN 0.045 nan 8.230 nan 0.000 0.435 216 A N 0.645 123.442 122.820 -0.039 0.000 2.070 216 A HA -0.124 4.799 4.320 1.004 0.000 0.220 216 A C 2.324 179.933 177.584 0.042 0.000 1.159 216 A CA 1.215 53.266 52.037 0.022 0.000 0.656 216 A CB -0.499 18.541 19.000 0.067 0.000 0.800 216 A HN 0.556 nan 8.150 nan 0.000 0.453 217 R N -0.683 119.834 120.500 0.028 0.000 2.153 217 R HA -0.037 4.905 4.340 1.004 0.000 0.218 217 R C 1.658 177.974 176.300 0.026 0.000 1.072 217 R CA 1.424 57.542 56.100 0.030 0.000 0.990 217 R CB -0.143 30.171 30.300 0.023 0.000 0.889 217 R HN 0.577 nan 8.270 nan 0.000 0.452 218 V N -2.365 117.561 119.914 0.020 0.000 3.643 218 V HA 0.225 4.947 4.120 1.004 0.000 0.280 218 V C 0.982 177.090 176.094 0.024 0.000 1.351 218 V CA -0.046 62.264 62.300 0.016 0.000 1.073 218 V CB -0.245 31.581 31.823 0.005 0.000 0.863 218 V HN 0.010 nan 8.190 nan 0.000 0.436 219 L N 0.000 121.250 121.223 0.044 0.000 2.949 219 L HA 0.000 4.942 4.340 1.004 0.000 0.249 219 L CA 0.000 54.884 54.840 0.073 0.000 0.813 219 L CB 0.000 42.147 42.059 0.147 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502