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 1uj6_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPLESYKKEA AHAAIAYVQD GXVVGLGTGS TARYAVLELA RRLREGELKG DATA SEQUENCE VVGVPTSRAT EELAKREGIP LVDLPPEGVD LAIDGADEIA PGLALIKGXG DATA SEQUENCE GALLREKIVE RVAKEFIVIA DHTKKVPVLG RGPVPVEIVP FGYRATLKAI DATA SEQUENCE ADLGGEPELR XDGDEFYFTD GGHLIADCRF GPIGDPLGLH RALLEIPGVV DATA SEQUENCE ETGLFVGXAT RALVAGPFGV EELLP 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.278 176.300 -0.037 0.000 0.893 3 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 3 R CB 0.000 30.304 30.300 0.006 0.000 0.687 4 P HA -0.179 nan 4.420 nan 0.000 0.218 4 P C 1.131 178.339 177.300 -0.153 0.000 1.154 4 P CA 1.244 64.290 63.100 -0.090 0.000 0.872 4 P CB 0.245 31.921 31.700 -0.040 0.000 0.790 5 L N -1.210 119.979 121.223 -0.057 0.000 2.478 5 L HA -0.045 4.302 4.340 0.011 0.000 0.223 5 L C 2.204 179.061 176.870 -0.021 0.000 1.140 5 L CA 0.583 55.418 54.840 -0.009 0.000 0.842 5 L CB -0.630 41.488 42.059 0.099 0.000 0.953 5 L HN -0.060 nan 8.230 nan 0.000 0.452 6 E N 0.506 120.683 120.200 -0.038 0.000 2.085 6 E HA -0.206 4.150 4.350 0.011 0.000 0.194 6 E C 2.402 178.910 176.600 -0.154 0.000 0.994 6 E CA 1.749 58.145 56.400 -0.006 0.000 0.801 6 E CB -0.286 29.434 29.700 0.033 0.000 0.743 6 E HN 0.569 nan 8.360 nan 0.000 0.453 7 S N -0.041 115.520 115.700 -0.231 0.000 2.382 7 S HA -0.158 4.319 4.470 0.011 0.000 0.228 7 S C 2.196 176.704 174.600 -0.153 0.000 1.027 7 S CA 0.859 58.902 58.200 -0.261 0.000 0.991 7 S CB -0.902 62.127 63.200 -0.285 0.000 0.823 7 S HN 0.371 nan 8.310 nan 0.000 0.469 8 Y N 2.155 122.411 120.300 -0.074 0.000 2.181 8 Y HA -0.079 4.480 4.550 0.015 0.000 0.288 8 Y C 2.797 178.666 175.900 -0.052 0.000 1.146 8 Y CA 1.035 59.115 58.100 -0.033 0.000 1.164 8 Y CB -0.220 38.275 38.460 0.058 0.000 0.982 8 Y HN 0.242 nan 8.280 nan 0.000 0.515 9 K N 0.576 121.043 120.400 0.112 0.000 2.009 9 K HA -0.245 4.081 4.320 0.011 0.000 0.210 9 K C 2.081 178.650 176.600 -0.052 0.000 1.049 9 K CA 1.712 58.060 56.287 0.101 0.000 0.929 9 K CB -0.210 32.442 32.500 0.255 0.000 0.714 9 K HN 0.151 nan 8.250 nan 0.000 0.440 10 K N 1.347 121.469 120.400 -0.463 0.000 2.057 10 K HA -0.187 4.139 4.320 0.011 0.000 0.207 10 K C 1.971 178.338 176.600 -0.388 0.000 1.049 10 K CA 1.439 57.314 56.287 -0.686 0.000 0.931 10 K CB 0.091 31.989 32.500 -1.004 0.000 0.714 10 K HN 0.144 nan 8.250 nan 0.000 0.440 11 E N -0.242 119.819 120.200 -0.231 0.000 2.058 11 E HA -0.222 4.134 4.350 0.011 0.000 0.194 11 E C 1.911 178.515 176.600 0.007 0.000 0.997 11 E CA 1.214 57.556 56.400 -0.097 0.000 0.801 11 E CB -0.116 29.588 29.700 0.006 0.000 0.746 11 E HN 0.441 nan 8.360 nan 0.000 0.450 12 A N 1.263 124.104 122.820 0.035 0.000 1.877 12 A HA -0.148 4.178 4.320 0.011 0.000 0.216 12 A C 2.363 180.006 177.584 0.099 0.000 1.186 12 A CA 1.857 53.932 52.037 0.063 0.000 0.620 12 A CB -0.722 18.314 19.000 0.060 0.000 0.822 12 A HN 0.341 nan 8.150 nan 0.000 0.443 13 A N -0.637 122.260 122.820 0.129 0.000 1.865 13 A HA -0.244 4.082 4.320 0.011 0.000 0.217 13 A C 1.995 179.737 177.584 0.263 0.000 1.191 13 A CA 1.722 53.884 52.037 0.207 0.000 0.623 13 A CB -1.230 17.954 19.000 0.306 0.000 0.826 13 A HN 0.757 nan 8.150 nan 0.000 0.444 14 H N -0.930 118.178 119.070 0.063 0.000 2.421 14 H HA -0.054 4.507 4.556 0.008 0.000 0.298 14 H C 2.468 177.843 175.328 0.079 0.000 1.087 14 H CA 0.672 56.756 56.048 0.061 0.000 1.330 14 H CB -0.005 29.777 29.762 0.033 0.000 1.388 14 H HN 0.584 nan 8.280 nan 0.000 0.526 15 A N 1.175 124.121 122.820 0.210 0.000 1.972 15 A HA -0.075 4.251 4.320 0.011 0.000 0.219 15 A C 2.565 180.299 177.584 0.251 0.000 1.169 15 A CA 1.257 53.406 52.037 0.186 0.000 0.635 15 A CB -0.553 18.535 19.000 0.148 0.000 0.810 15 A HN 0.450 nan 8.150 nan 0.000 0.446 16 A N -0.309 122.628 122.820 0.195 0.000 2.014 16 A HA 0.071 4.398 4.320 0.011 0.000 0.218 16 A C 1.777 179.501 177.584 0.234 0.000 1.163 16 A CA 1.172 53.314 52.037 0.174 0.000 0.652 16 A CB -0.350 18.684 19.000 0.057 0.000 0.808 16 A HN 0.384 nan 8.150 nan 0.000 0.449 17 I N 0.140 120.811 120.570 0.169 0.000 2.756 17 I HA -0.156 4.021 4.170 0.011 0.000 0.262 17 I C 2.633 178.822 176.117 0.120 0.000 1.225 17 I CA 1.050 62.419 61.300 0.114 0.000 1.472 17 I CB -1.563 36.457 38.000 0.032 0.000 1.094 17 I HN 0.353 nan 8.210 nan 0.000 0.454 18 A N -0.199 122.713 122.820 0.153 0.000 2.067 18 A HA -0.181 4.146 4.320 0.011 0.000 0.219 18 A C 1.912 179.490 177.584 -0.009 0.000 1.158 18 A CA 1.061 53.125 52.037 0.044 0.000 0.661 18 A CB -0.720 18.273 19.000 -0.012 0.000 0.801 18 A HN 0.395 nan 8.150 nan 0.000 0.452 19 Y N -0.591 119.723 120.300 0.024 0.000 2.546 19 Y HA 0.145 4.701 4.550 0.010 0.000 0.287 19 Y C 0.800 176.715 175.900 0.025 0.000 1.158 19 Y CA -0.262 57.853 58.100 0.025 0.000 1.307 19 Y CB -0.231 38.247 38.460 0.030 0.000 1.036 19 Y HN -0.010 nan 8.280 nan 0.000 0.532 20 V N 2.116 122.122 119.914 0.154 0.000 2.555 20 V HA 0.074 4.201 4.120 0.011 0.000 0.286 20 V C -0.066 176.062 176.094 0.056 0.000 1.044 20 V CA -0.535 61.823 62.300 0.096 0.000 1.026 20 V CB 0.817 32.684 31.823 0.073 0.000 0.981 20 V HN 0.217 nan 8.190 nan 0.000 0.480 21 Q N 2.034 121.863 119.800 0.048 0.000 2.351 21 Q HA 0.400 4.746 4.340 0.011 0.000 0.273 21 Q C -0.984 175.031 176.000 0.025 0.000 1.077 21 Q CA -1.082 54.738 55.803 0.029 0.000 0.843 21 Q CB 1.606 30.361 28.738 0.028 0.000 1.367 21 Q HN 0.625 nan 8.270 nan 0.000 0.449 22 D N 0.894 121.303 120.400 0.017 0.000 2.472 22 D HA 0.240 4.886 4.640 0.011 0.000 0.237 22 D C 0.710 177.020 176.300 0.016 0.000 1.141 22 D CA 1.424 55.432 54.000 0.014 0.000 0.875 22 D CB 0.444 41.250 40.800 0.010 0.000 1.192 22 D HN 0.755 nan 8.370 nan 0.000 0.450 26 V N 3.055 122.984 119.914 0.026 0.000 2.459 26 V HA 0.777 4.904 4.120 0.011 0.000 0.295 26 V C 0.917 177.025 176.094 0.024 0.000 1.029 26 V CA -0.139 62.180 62.300 0.032 0.000 0.874 26 V CB 2.052 33.899 31.823 0.040 0.000 0.985 26 V HN 0.972 nan 8.190 nan 0.000 0.438 27 G N 4.779 113.591 108.800 0.020 0.000 2.355 27 G HA2 0.538 4.505 3.960 0.011 0.000 0.276 27 G HA3 0.538 4.505 3.960 0.011 0.000 0.276 27 G C -0.557 174.356 174.900 0.021 0.000 1.198 27 G CA -0.434 44.670 45.100 0.005 0.000 0.876 27 G HN 0.630 nan 8.290 nan 0.000 0.478 28 L N 3.358 124.593 121.223 0.019 0.000 2.257 28 L HA 0.420 4.766 4.340 0.011 0.000 0.290 28 L C 1.292 178.179 176.870 0.028 0.000 1.044 28 L CA -0.840 54.017 54.840 0.029 0.000 0.810 28 L CB 1.159 43.233 42.059 0.026 0.000 1.193 28 L HN 0.622 nan 8.230 nan 0.000 0.425 29 G N 2.404 111.228 108.800 0.041 0.000 2.631 29 G HA2 0.407 4.373 3.960 0.011 0.000 0.271 29 G HA3 0.407 4.373 3.960 0.011 0.000 0.271 29 G C -0.258 174.660 174.900 0.029 0.000 1.302 29 G CA -0.117 45.007 45.100 0.040 0.000 1.002 29 G HN 0.497 nan 8.290 nan 0.000 0.519 30 T N -1.106 113.463 114.554 0.025 0.000 2.907 30 T HA 0.742 5.099 4.350 0.011 0.000 0.292 30 T C 0.203 174.907 174.700 0.006 0.000 1.043 30 T CA 0.650 62.761 62.100 0.017 0.000 1.003 30 T CB 1.617 70.501 68.868 0.027 0.000 1.084 30 T HN 1.967 nan 8.240 nan 0.000 0.483 31 G N 0.866 109.661 108.800 -0.007 0.000 2.515 31 G HA2 0.010 3.977 3.960 0.011 0.000 0.686 31 G HA3 0.010 3.977 3.960 0.011 0.000 0.686 31 G C 0.790 175.664 174.900 -0.043 0.000 1.274 31 G CA 0.213 45.302 45.100 -0.019 0.000 0.874 31 G HN 1.127 nan 8.290 nan 0.000 0.631 32 S N -0.995 114.672 115.700 -0.055 0.000 2.383 32 S HA -0.144 4.333 4.470 0.011 0.000 0.229 32 S C 2.228 176.763 174.600 -0.109 0.000 1.030 32 S CA 2.772 60.903 58.200 -0.116 0.000 1.002 32 S CB -0.579 62.578 63.200 -0.073 0.000 0.829 32 S HN 1.254 nan 8.310 nan 0.000 0.467 33 T N 2.519 117.093 114.554 0.033 0.000 2.812 33 T HA 0.198 4.555 4.350 0.011 0.000 0.264 33 T C 2.226 177.007 174.700 0.135 0.000 1.042 33 T CA 1.238 63.432 62.100 0.157 0.000 1.140 33 T CB -0.788 68.155 68.868 0.126 0.000 0.870 33 T HN 0.630 nan 8.240 nan 0.000 0.445 34 A N 1.525 124.383 122.820 0.062 0.000 2.015 34 A HA -0.044 4.282 4.320 0.011 0.000 0.219 34 A C 2.262 179.871 177.584 0.042 0.000 1.163 34 A CA 1.510 53.585 52.037 0.063 0.000 0.646 34 A CB -0.557 18.469 19.000 0.044 0.000 0.806 34 A HN 0.409 nan 8.150 nan 0.000 0.448 35 R N -1.549 118.928 120.500 -0.037 0.000 2.096 35 R HA -0.163 4.183 4.340 0.011 0.000 0.235 35 R C 1.756 178.027 176.300 -0.048 0.000 1.127 35 R CA 1.812 57.856 56.100 -0.094 0.000 0.968 35 R CB -0.434 29.737 30.300 -0.215 0.000 0.861 35 R HN 0.653 nan 8.270 nan 0.000 0.440 36 Y N -0.245 120.100 120.300 0.074 0.000 2.224 36 Y HA -0.163 4.389 4.550 0.003 0.000 0.289 36 Y C 2.456 178.440 175.900 0.139 0.000 1.146 36 Y CA 0.797 58.966 58.100 0.116 0.000 1.182 36 Y CB -0.116 38.415 38.460 0.119 0.000 0.983 36 Y HN 0.261 nan 8.280 nan 0.000 0.524 37 A N -0.371 122.606 122.820 0.262 0.000 1.898 37 A HA -0.140 4.186 4.320 0.011 0.000 0.216 37 A C 2.324 179.969 177.584 0.102 0.000 1.181 37 A CA 1.768 53.909 52.037 0.173 0.000 0.620 37 A CB -1.131 17.953 19.000 0.139 0.000 0.819 37 A HN 0.236 nan 8.150 nan 0.000 0.442 38 V N 0.221 120.184 119.914 0.081 0.000 2.343 38 V HA -0.259 3.868 4.120 0.011 0.000 0.247 38 V C 2.570 178.692 176.094 0.047 0.000 1.051 38 V CA 1.936 64.266 62.300 0.050 0.000 1.036 38 V CB -0.772 31.071 31.823 0.032 0.000 0.654 38 V HN 0.562 nan 8.190 nan 0.000 0.451 39 L N -0.181 121.083 121.223 0.068 0.000 2.046 39 L HA -0.190 4.156 4.340 0.011 0.000 0.208 39 L C 2.662 179.560 176.870 0.047 0.000 1.077 39 L CA 1.847 56.730 54.840 0.071 0.000 0.747 39 L CB -0.530 41.601 42.059 0.120 0.000 0.896 39 L HN 0.372 nan 8.230 nan 0.000 0.432 40 E N 0.606 120.824 120.200 0.029 0.000 2.106 40 E HA -0.226 4.131 4.350 0.011 0.000 0.192 40 E C 1.963 178.513 176.600 -0.083 0.000 0.984 40 E CA 1.050 57.377 56.400 -0.122 0.000 0.806 40 E CB -0.237 29.213 29.700 -0.417 0.000 0.750 40 E HN 0.261 nan 8.360 nan 0.000 0.458 41 L N 0.339 121.545 121.223 -0.028 0.000 2.046 41 L HA 0.022 4.368 4.340 0.011 0.000 0.208 41 L C 2.182 179.049 176.870 -0.004 0.000 1.077 41 L CA 2.313 57.147 54.840 -0.010 0.000 0.747 41 L CB -1.092 40.976 42.059 0.016 0.000 0.896 41 L HN 0.151 nan 8.230 nan 0.000 0.432 42 A N -0.286 122.537 122.820 0.004 0.000 1.933 42 A HA -0.246 4.080 4.320 0.011 0.000 0.218 42 A C 2.562 180.148 177.584 0.002 0.000 1.175 42 A CA 1.793 53.834 52.037 0.007 0.000 0.628 42 A CB -0.687 18.321 19.000 0.014 0.000 0.814 42 A HN 0.540 nan 8.150 nan 0.000 0.444 43 R N -0.377 120.121 120.500 -0.004 0.000 2.073 43 R HA -0.113 4.233 4.340 0.011 0.000 0.234 43 R C 2.351 178.645 176.300 -0.011 0.000 1.134 43 R CA 1.553 57.650 56.100 -0.006 0.000 0.952 43 R CB -0.246 30.046 30.300 -0.013 0.000 0.850 43 R HN 0.526 nan 8.270 nan 0.000 0.433 44 R N 0.152 120.639 120.500 -0.022 0.000 2.115 44 R HA -0.076 4.270 4.340 0.011 0.000 0.230 44 R C 2.360 178.656 176.300 -0.006 0.000 1.111 44 R CA 1.037 57.127 56.100 -0.017 0.000 0.976 44 R CB -0.208 30.077 30.300 -0.024 0.000 0.870 44 R HN 0.296 nan 8.270 nan 0.000 0.445 45 L N 0.107 121.329 121.223 -0.003 0.000 2.044 45 L HA -0.110 4.237 4.340 0.011 0.000 0.205 45 L C 2.589 179.461 176.870 0.003 0.000 1.075 45 L CA 1.248 56.090 54.840 0.002 0.000 0.747 45 L CB -0.298 41.764 42.059 0.005 0.000 0.903 45 L HN 0.129 nan 8.230 nan 0.000 0.435 46 R N -0.059 120.443 120.500 0.003 0.000 2.096 46 R HA -0.127 4.220 4.340 0.011 0.000 0.235 46 R C 1.682 177.984 176.300 0.004 0.000 1.127 46 R CA 0.989 57.092 56.100 0.004 0.000 0.968 46 R CB -0.124 30.180 30.300 0.006 0.000 0.861 46 R HN 0.356 nan 8.270 nan 0.000 0.440 47 E N -0.495 119.706 120.200 0.002 0.000 2.489 47 E HA 0.041 4.397 4.350 0.011 0.000 0.193 47 E C 0.999 177.600 176.600 0.001 0.000 1.057 47 E CA 0.598 56.999 56.400 0.002 0.000 0.866 47 E CB 0.561 30.262 29.700 0.001 0.000 0.916 47 E HN 0.531 nan 8.360 nan 0.000 0.500 48 G N 2.062 110.863 108.800 0.001 0.000 2.155 48 G HA2 -0.366 3.600 3.960 0.011 0.000 0.257 48 G HA3 -0.366 3.600 3.960 0.011 0.000 0.257 48 G C 0.786 175.686 174.900 0.000 0.000 0.983 48 G CA 0.750 45.851 45.100 0.001 0.000 0.676 48 G HN 0.392 nan 8.290 nan 0.000 0.528 49 E N -0.899 119.300 120.200 -0.002 0.000 2.347 49 E HA 0.256 4.612 4.350 0.011 0.000 0.196 49 E C 1.117 177.716 176.600 -0.002 0.000 1.008 49 E CA 0.519 56.917 56.400 -0.003 0.000 0.852 49 E CB 0.220 29.915 29.700 -0.007 0.000 0.783 49 E HN 0.589 nan 8.360 nan 0.000 0.505 50 L N 0.047 121.269 121.223 -0.000 0.000 2.409 50 L HA 0.471 4.818 4.340 0.011 0.000 0.255 50 L C -0.961 175.911 176.870 0.005 0.000 1.027 50 L CA -1.048 53.794 54.840 0.003 0.000 0.834 50 L CB 2.326 44.388 42.059 0.005 0.000 1.426 50 L HN -0.127 nan 8.230 nan 0.000 0.411 51 K N -1.088 119.316 120.400 0.007 0.000 2.579 51 K HA 0.654 4.981 4.320 0.011 0.000 0.284 51 K C 0.251 176.856 176.600 0.009 0.000 0.990 51 K CA -0.249 56.042 56.287 0.007 0.000 0.880 51 K CB 1.773 34.276 32.500 0.006 0.000 1.488 51 K HN 0.640 nan 8.250 nan 0.000 0.425 52 G N -0.091 108.715 108.800 0.009 0.000 2.189 52 G HA2 -0.247 3.719 3.960 0.011 0.000 0.267 52 G HA3 -0.247 3.719 3.960 0.011 0.000 0.267 52 G C -0.041 174.866 174.900 0.012 0.000 0.975 52 G CA 0.347 45.453 45.100 0.010 0.000 0.644 52 G HN 0.456 nan 8.290 nan 0.000 0.537 53 V N 1.225 121.147 119.914 0.014 0.000 2.555 53 V HA 0.539 4.665 4.120 0.011 0.000 0.286 53 V C 0.961 177.064 176.094 0.015 0.000 1.044 53 V CA -0.032 62.278 62.300 0.017 0.000 1.026 53 V CB 1.398 33.233 31.823 0.020 0.000 0.981 53 V HN 1.042 nan 8.190 nan 0.000 0.480 54 V N 2.059 121.982 119.914 0.016 0.000 2.769 54 V HA 1.058 5.184 4.120 0.011 0.000 0.312 54 V C 0.194 176.298 176.094 0.016 0.000 1.061 54 V CA -0.356 61.952 62.300 0.014 0.000 0.931 54 V CB 1.608 33.438 31.823 0.012 0.000 1.010 54 V HN 0.921 nan 8.190 nan 0.000 0.433 55 G N 1.031 109.839 108.800 0.015 0.000 2.511 55 G HA2 0.657 4.623 3.960 0.011 0.000 0.318 55 G HA3 0.657 4.623 3.960 0.011 0.000 0.318 55 G C -1.364 173.543 174.900 0.012 0.000 1.210 55 G CA -0.909 44.200 45.100 0.016 0.000 0.969 55 G HN 1.069 nan 8.290 nan 0.000 0.484 56 V N 2.838 122.758 119.914 0.011 0.000 2.349 56 V HA 0.379 4.505 4.120 0.011 0.000 0.284 56 V C -2.043 174.056 176.094 0.008 0.000 1.014 56 V CA -1.458 60.846 62.300 0.007 0.000 0.826 56 V CB 1.832 33.656 31.823 0.002 0.000 1.009 56 V HN 0.676 nan 8.190 nan 0.000 0.431 57 P HA 0.144 nan 4.420 nan 0.000 0.276 57 P C 0.651 177.959 177.300 0.014 0.000 1.235 57 P CA 0.002 63.110 63.100 0.013 0.000 0.772 57 P CB 1.255 32.962 31.700 0.013 0.000 0.871 58 T N -1.176 113.388 114.554 0.018 0.000 3.107 58 T HA 0.186 4.543 4.350 0.011 0.000 0.249 58 T C 0.629 175.351 174.700 0.036 0.000 1.096 58 T CA -0.077 62.037 62.100 0.024 0.000 1.012 58 T CB -0.509 68.373 68.868 0.023 0.000 0.977 58 T HN 0.604 nan 8.240 nan 0.000 0.527 59 S N -0.659 115.060 115.700 0.032 0.000 2.567 59 S HA 0.496 4.972 4.470 0.011 0.000 0.270 59 S C 0.257 174.874 174.600 0.029 0.000 1.152 59 S CA -1.231 56.992 58.200 0.039 0.000 0.835 59 S CB 1.683 64.913 63.200 0.049 0.000 1.115 59 S HN 0.081 nan 8.310 nan 0.000 0.459 60 R N 0.551 121.068 120.500 0.028 0.000 2.115 60 R HA 0.037 4.384 4.340 0.011 0.000 0.230 60 R C 2.424 178.736 176.300 0.020 0.000 1.111 60 R CA 1.479 57.591 56.100 0.020 0.000 0.976 60 R CB -0.718 29.592 30.300 0.015 0.000 0.870 60 R HN 0.790 nan 8.270 nan 0.000 0.445 61 A N 0.234 123.070 122.820 0.028 0.000 1.933 61 A HA -0.133 4.193 4.320 0.011 0.000 0.218 61 A C 2.086 179.679 177.584 0.016 0.000 1.175 61 A CA 1.767 53.818 52.037 0.023 0.000 0.628 61 A CB -0.613 18.405 19.000 0.030 0.000 0.814 61 A HN 0.223 nan 8.150 nan 0.000 0.444 62 T N -0.615 113.950 114.554 0.018 0.000 2.857 62 T HA -0.097 4.260 4.350 0.011 0.000 0.266 62 T C 1.854 176.562 174.700 0.013 0.000 1.048 62 T CA 1.348 63.456 62.100 0.014 0.000 1.139 62 T CB -0.161 68.718 68.868 0.017 0.000 0.874 62 T HN 0.754 nan 8.240 nan 0.000 0.455 63 E N 1.298 121.506 120.200 0.014 0.000 2.085 63 E HA -0.220 4.137 4.350 0.011 0.000 0.194 63 E C 1.895 178.501 176.600 0.009 0.000 0.994 63 E CA 1.408 57.814 56.400 0.011 0.000 0.801 63 E CB -0.035 29.671 29.700 0.010 0.000 0.743 63 E HN 0.578 nan 8.360 nan 0.000 0.453 64 E N 0.295 120.501 120.200 0.009 0.000 2.072 64 E HA -0.178 4.179 4.350 0.011 0.000 0.191 64 E C 2.163 178.768 176.600 0.007 0.000 0.985 64 E CA 1.000 57.405 56.400 0.008 0.000 0.801 64 E CB -0.135 29.570 29.700 0.008 0.000 0.750 64 E HN 0.237 nan 8.360 nan 0.000 0.452 65 L N 1.072 122.299 121.223 0.007 0.000 2.017 65 L HA -0.111 4.236 4.340 0.011 0.000 0.208 65 L C 2.214 179.088 176.870 0.008 0.000 1.073 65 L CA 2.063 56.906 54.840 0.005 0.000 0.745 65 L CB -0.691 41.369 42.059 0.001 0.000 0.894 65 L HN 0.054 nan 8.230 nan 0.000 0.432 66 A N -0.431 122.394 122.820 0.010 0.000 1.883 66 A HA -0.260 4.067 4.320 0.011 0.000 0.217 66 A C 2.357 179.947 177.584 0.010 0.000 1.186 66 A CA 2.197 54.242 52.037 0.012 0.000 0.624 66 A CB -0.592 18.416 19.000 0.013 0.000 0.822 66 A HN 0.534 nan 8.150 nan 0.000 0.444 67 K N -1.043 119.362 120.400 0.009 0.000 2.057 67 K HA -0.130 4.196 4.320 0.011 0.000 0.207 67 K C 2.365 178.970 176.600 0.008 0.000 1.049 67 K CA 1.420 57.712 56.287 0.008 0.000 0.931 67 K CB -0.164 32.340 32.500 0.007 0.000 0.714 67 K HN 0.461 nan 8.250 nan 0.000 0.440 68 R N 1.193 121.697 120.500 0.008 0.000 2.120 68 R HA -0.121 4.225 4.340 0.011 0.000 0.234 68 R C 1.355 177.661 176.300 0.009 0.000 1.123 68 R CA 1.282 57.387 56.100 0.008 0.000 0.975 68 R CB 0.181 30.485 30.300 0.007 0.000 0.866 68 R HN 0.085 nan 8.270 nan 0.000 0.446 69 E N -1.014 119.192 120.200 0.010 0.000 2.489 69 E HA 0.049 4.406 4.350 0.011 0.000 0.193 69 E C 0.901 177.507 176.600 0.011 0.000 1.057 69 E CA 0.793 57.200 56.400 0.012 0.000 0.866 69 E CB 0.903 30.612 29.700 0.015 0.000 0.916 69 E HN 0.633 nan 8.360 nan 0.000 0.500 70 G N 1.414 110.220 108.800 0.010 0.000 2.176 70 G HA2 -0.255 3.711 3.960 0.011 0.000 0.232 70 G HA3 -0.255 3.711 3.960 0.011 0.000 0.232 70 G C 0.362 175.267 174.900 0.009 0.000 0.986 70 G CA -0.066 45.039 45.100 0.009 0.000 0.643 70 G HN 0.253 nan 8.290 nan 0.000 0.522 71 I N 3.663 124.239 120.570 0.010 0.000 2.379 71 I HA 0.257 4.434 4.170 0.011 0.000 0.290 71 I C -1.501 174.622 176.117 0.010 0.000 1.063 71 I CA -1.916 59.391 61.300 0.011 0.000 1.351 71 I CB 0.977 38.985 38.000 0.013 0.000 1.410 71 I HN -0.039 nan 8.210 nan 0.000 0.505 72 P HA 0.240 nan 4.420 nan 0.000 0.276 72 P C -0.938 176.368 177.300 0.009 0.000 1.230 72 P CA -0.039 63.066 63.100 0.008 0.000 0.776 72 P CB 1.051 32.756 31.700 0.008 0.000 0.888 73 L N 3.187 124.415 121.223 0.008 0.000 2.322 73 L HA 0.744 5.090 4.340 0.011 0.000 0.269 73 L C 0.632 177.506 176.870 0.007 0.000 1.012 73 L CA -1.186 53.658 54.840 0.008 0.000 0.815 73 L CB 1.886 43.949 42.059 0.008 0.000 1.295 73 L HN 0.247 nan 8.230 nan 0.000 0.438 74 V N -3.109 116.809 119.914 0.007 0.000 3.160 74 V HA 0.571 4.698 4.120 0.011 0.000 0.310 74 V C -0.973 175.124 176.094 0.004 0.000 1.181 74 V CA -0.996 61.307 62.300 0.005 0.000 1.047 74 V CB 2.107 33.934 31.823 0.006 0.000 1.068 74 V HN 0.579 nan 8.190 nan 0.000 0.441 75 D N 1.187 121.589 120.400 0.003 0.000 2.357 75 D HA 0.330 4.976 4.640 0.011 0.000 0.242 75 D C -0.087 176.214 176.300 0.002 0.000 1.153 75 D CA -0.026 53.976 54.000 0.002 0.000 0.918 75 D CB 1.414 42.215 40.800 0.002 0.000 1.181 75 D HN 0.670 nan 8.370 nan 0.000 0.435 76 L N 2.887 124.111 121.223 0.001 0.000 2.562 76 L HA 0.174 4.521 4.340 0.011 0.000 0.271 76 L C -2.256 174.613 176.870 -0.001 0.000 1.167 76 L CA -0.708 54.132 54.840 -0.001 0.000 0.917 76 L CB -0.086 41.971 42.059 -0.004 0.000 1.187 76 L HN 0.133 nan 8.230 nan 0.000 0.482 77 P HA 0.225 nan 4.420 nan 0.000 0.272 77 P C -2.165 175.135 177.300 -0.000 0.000 1.223 77 P CA -1.081 62.020 63.100 0.001 0.000 0.784 77 P CB 0.207 31.909 31.700 0.003 0.000 0.923 78 P HA -0.200 nan 4.420 nan 0.000 0.216 78 P C 1.120 178.420 177.300 -0.000 0.000 1.150 78 P CA 1.354 64.454 63.100 -0.000 0.000 0.843 78 P CB -0.144 31.556 31.700 0.000 0.000 0.787 79 E N -0.370 119.830 120.200 0.002 0.000 2.481 79 E HA 0.094 4.450 4.350 0.011 0.000 0.195 79 E C 1.079 177.681 176.600 0.002 0.000 1.047 79 E CA 0.936 57.337 56.400 0.003 0.000 0.867 79 E CB -0.610 29.093 29.700 0.005 0.000 0.858 79 E HN 0.161 nan 8.360 nan 0.000 0.513 80 G N 0.655 109.455 108.800 -0.000 0.000 2.508 80 G HA2 -0.223 3.743 3.960 0.011 0.000 0.220 80 G HA3 -0.223 3.743 3.960 0.011 0.000 0.220 80 G C -0.176 174.725 174.900 0.001 0.000 1.287 80 G CA 0.214 45.313 45.100 -0.003 0.000 0.916 80 G HN 0.789 nan 8.290 nan 0.000 0.574 81 V N -2.806 117.108 119.914 0.001 0.000 2.960 81 V HA 0.824 4.951 4.120 0.011 0.000 0.315 81 V C 0.827 176.934 176.094 0.021 0.000 1.087 81 V CA 0.403 62.708 62.300 0.009 0.000 0.982 81 V CB 1.927 33.753 31.823 0.004 0.000 1.039 81 V HN 0.719 nan 8.190 nan 0.000 0.437 82 D N 0.692 121.109 120.400 0.029 0.000 2.137 82 D HA 0.125 4.772 4.640 0.011 0.000 0.202 82 D C 0.180 176.512 176.300 0.054 0.000 0.970 82 D CA 1.676 55.700 54.000 0.040 0.000 0.837 82 D CB 0.528 41.353 40.800 0.041 0.000 0.981 82 D HN 0.444 nan 8.370 nan 0.000 0.475 83 L N -0.558 120.699 121.223 0.056 0.000 2.472 83 L HA 0.581 4.927 4.340 0.011 0.000 0.260 83 L C -1.942 174.970 176.870 0.070 0.000 0.963 83 L CA -0.816 54.069 54.840 0.075 0.000 0.829 83 L CB 2.184 44.294 42.059 0.085 0.000 1.348 83 L HN -0.126 nan 8.230 nan 0.000 0.408 84 A N 5.562 128.445 122.820 0.105 0.000 2.356 84 A HA 0.860 5.187 4.320 0.011 0.000 0.310 84 A C -1.211 176.504 177.584 0.217 0.000 1.075 84 A CA -0.377 51.716 52.037 0.094 0.000 0.746 84 A CB 0.885 19.856 19.000 -0.047 0.000 1.221 84 A HN 0.635 nan 8.150 nan 0.000 0.443 85 I N 2.083 122.747 120.570 0.158 0.000 2.436 85 I HA 0.527 4.703 4.170 0.011 0.000 0.289 85 I C -0.890 175.331 176.117 0.173 0.000 1.010 85 I CA -0.293 61.107 61.300 0.167 0.000 1.098 85 I CB 2.107 40.167 38.000 0.100 0.000 1.266 85 I HN 0.703 nan 8.210 nan 0.000 0.434 86 D N 3.149 123.683 120.400 0.223 0.000 2.671 86 D HA 0.540 5.187 4.640 0.011 0.000 0.273 86 D C -0.507 175.855 176.300 0.104 0.000 1.264 86 D CA -0.177 53.923 54.000 0.167 0.000 0.788 86 D CB 2.161 43.081 40.800 0.200 0.000 1.324 86 D HN 0.558 nan 8.370 nan 0.000 0.424 87 G N -0.675 108.154 108.800 0.048 0.000 2.583 87 G HA2 0.801 4.768 3.960 0.011 0.000 0.280 87 G HA3 0.801 4.768 3.960 0.011 0.000 0.280 87 G C -1.013 173.858 174.900 -0.048 0.000 1.376 87 G CA 0.047 45.148 45.100 0.002 0.000 1.043 87 G HN 0.696 nan 8.290 nan 0.000 0.538 88 A N -1.727 121.053 122.820 -0.067 0.000 2.612 88 A HA 0.593 4.920 4.320 0.011 0.000 0.293 88 A C -0.113 177.427 177.584 -0.074 0.000 1.075 88 A CA -0.351 51.621 52.037 -0.108 0.000 0.680 88 A CB 1.107 20.029 19.000 -0.130 0.000 1.279 88 A HN 0.371 nan 8.150 nan 0.000 0.411 89 D N 0.364 120.721 120.400 -0.072 0.000 2.240 89 D HA 0.119 4.765 4.640 0.011 0.000 0.206 89 D C -0.013 176.264 176.300 -0.039 0.000 0.963 89 D CA 1.349 55.323 54.000 -0.044 0.000 0.863 89 D CB 0.488 41.270 40.800 -0.029 0.000 0.973 89 D HN 0.664 nan 8.370 nan 0.000 0.501 90 E N -0.122 120.052 120.200 -0.043 0.000 2.343 90 E HA 0.513 4.870 4.350 0.011 0.000 0.278 90 E C -0.792 175.782 176.600 -0.043 0.000 0.910 90 E CA -0.441 55.939 56.400 -0.034 0.000 0.757 90 E CB 2.950 32.642 29.700 -0.014 0.000 1.218 90 E HN -0.106 nan 8.360 nan 0.000 0.435 91 I N 2.030 122.574 120.570 -0.043 0.000 2.439 91 I HA 0.547 4.724 4.170 0.011 0.000 0.285 91 I C -0.335 175.761 176.117 -0.036 0.000 1.021 91 I CA -0.595 60.676 61.300 -0.050 0.000 1.091 91 I CB 1.649 39.610 38.000 -0.065 0.000 1.242 91 I HN 0.505 nan 8.210 nan 0.000 0.439 92 A N 7.363 130.166 122.820 -0.029 0.000 2.282 92 A HA 0.905 5.231 4.320 0.011 0.000 0.324 92 A C -2.678 174.891 177.584 -0.026 0.000 1.119 92 A CA -1.891 50.133 52.037 -0.021 0.000 0.880 92 A CB 0.568 19.561 19.000 -0.012 0.000 1.294 92 A HN 0.386 nan 8.150 nan 0.000 0.493 93 P HA 0.274 nan 4.420 nan 0.000 0.267 93 P C 0.905 178.191 177.300 -0.022 0.000 1.200 93 P CA 2.100 65.186 63.100 -0.024 0.000 0.772 93 P CB 0.539 32.227 31.700 -0.019 0.000 0.855 94 G N 1.951 110.735 108.800 -0.026 0.000 2.179 94 G HA2 -0.307 3.659 3.960 0.011 0.000 0.260 94 G HA3 -0.307 3.659 3.960 0.011 0.000 0.260 94 G C 0.453 175.336 174.900 -0.028 0.000 0.977 94 G CA 0.031 45.118 45.100 -0.022 0.000 0.641 94 G HN 0.621 nan 8.290 nan 0.000 0.533 95 L N -2.347 118.852 121.223 -0.040 0.000 3.717 95 L HA -0.162 4.185 4.340 0.011 0.000 0.411 95 L C 1.178 178.028 176.870 -0.033 0.000 1.233 95 L CA 0.307 55.112 54.840 -0.058 0.000 0.917 95 L CB -2.161 39.843 42.059 -0.091 0.000 1.902 95 L HN 1.502 nan 8.230 nan 0.000 0.894 96 A N 0.776 123.589 122.820 -0.013 0.000 2.388 96 A HA 0.751 5.078 4.320 0.011 0.000 0.257 96 A C 0.091 177.683 177.584 0.012 0.000 1.095 96 A CA -0.035 52.010 52.037 0.014 0.000 0.791 96 A CB 0.547 19.552 19.000 0.009 0.000 1.029 96 A HN 0.376 nan 8.150 nan 0.000 0.489 97 L N 1.434 122.687 121.223 0.051 0.000 2.327 97 L HA 0.652 4.999 4.340 0.011 0.000 0.258 97 L C -0.680 176.222 176.870 0.053 0.000 1.024 97 L CA -0.578 54.271 54.840 0.015 0.000 0.825 97 L CB 1.958 43.986 42.059 -0.053 0.000 1.386 97 L HN 0.553 nan 8.230 nan 0.000 0.417 98 I N 1.189 121.759 120.570 0.001 0.000 2.436 98 I HA 0.433 4.609 4.170 0.011 0.000 0.289 98 I C -0.608 175.478 176.117 -0.053 0.000 1.010 98 I CA -0.368 60.952 61.300 0.034 0.000 1.098 98 I CB 1.945 39.968 38.000 0.038 0.000 1.266 98 I HN 0.591 nan 8.210 nan 0.000 0.434 99 K N 3.394 123.757 120.400 -0.062 0.000 2.409 99 K HA 0.909 5.235 4.320 0.011 0.000 0.252 99 K C -0.412 176.196 176.600 0.014 0.000 1.036 99 K CA -0.816 55.380 56.287 -0.152 0.000 0.871 99 K CB 2.519 34.687 32.500 -0.555 0.000 1.374 99 K HN 0.792 nan 8.250 nan 0.000 0.459 103 G N -0.257 108.556 108.800 0.023 0.000 2.159 103 G HA2 0.137 4.104 3.960 0.011 0.000 0.256 103 G HA3 0.137 4.104 3.960 0.011 0.000 0.256 103 G C 0.891 175.917 174.900 0.211 0.000 0.977 103 G CA 1.165 46.353 45.100 0.146 0.000 0.652 103 G HN 1.735 nan 8.290 nan 0.000 0.531 104 A N -0.005 122.900 122.820 0.142 0.000 2.574 104 A HA 0.643 4.970 4.320 0.011 0.000 0.283 104 A C 1.995 179.667 177.584 0.146 0.000 1.270 104 A CA 0.906 53.024 52.037 0.135 0.000 0.945 104 A CB -0.190 18.869 19.000 0.099 0.000 1.127 104 A HN 1.387 nan 8.150 nan 0.000 0.522 105 L N -2.285 119.044 121.223 0.178 0.000 2.081 105 L HA -0.132 4.214 4.340 0.011 0.000 0.212 105 L C 1.920 178.938 176.870 0.248 0.000 1.080 105 L CA 1.871 56.873 54.840 0.270 0.000 0.754 105 L CB -1.045 41.190 42.059 0.294 0.000 0.893 105 L HN 0.258 nan 8.230 nan 0.000 0.433 106 L N 0.079 121.402 121.223 0.167 0.000 1.976 106 L HA -0.125 4.222 4.340 0.011 0.000 0.209 106 L C 2.840 179.764 176.870 0.089 0.000 1.071 106 L CA 1.736 56.645 54.840 0.115 0.000 0.746 106 L CB -0.671 41.468 42.059 0.134 0.000 0.890 106 L HN 0.264 nan 8.230 nan 0.000 0.432 107 R N -0.517 120.038 120.500 0.092 0.000 2.115 107 R HA -0.122 4.225 4.340 0.011 0.000 0.230 107 R C 2.076 178.409 176.300 0.055 0.000 1.111 107 R CA 1.409 57.545 56.100 0.060 0.000 0.976 107 R CB -0.319 30.012 30.300 0.053 0.000 0.870 107 R HN 0.567 nan 8.270 nan 0.000 0.445 108 E N 0.770 121.030 120.200 0.099 0.000 2.051 108 E HA -0.215 4.141 4.350 0.011 0.000 0.192 108 E C 1.935 178.609 176.600 0.124 0.000 0.991 108 E CA 1.099 57.561 56.400 0.104 0.000 0.799 108 E CB -0.014 29.780 29.700 0.156 0.000 0.748 108 E HN 0.214 nan 8.360 nan 0.000 0.449 109 K N 0.952 121.455 120.400 0.172 0.000 2.097 109 K HA -0.103 4.224 4.320 0.011 0.000 0.205 109 K C 2.091 178.636 176.600 -0.091 0.000 1.050 109 K CA 0.780 57.041 56.287 -0.044 0.000 0.938 109 K CB 0.014 32.280 32.500 -0.391 0.000 0.718 109 K HN 0.055 nan 8.250 nan 0.000 0.442 110 I N 0.562 121.105 120.570 -0.045 0.000 2.226 110 I HA -0.270 3.907 4.170 0.011 0.000 0.245 110 I C 2.126 178.211 176.117 -0.052 0.000 1.100 110 I CA 0.974 62.248 61.300 -0.043 0.000 1.374 110 I CB -0.139 37.854 38.000 -0.013 0.000 1.057 110 I HN -0.001 nan 8.210 nan 0.000 0.413 111 V N 0.542 120.424 119.914 -0.054 0.000 2.323 111 V HA -0.220 3.906 4.120 0.011 0.000 0.244 111 V C 2.235 178.250 176.094 -0.132 0.000 1.041 111 V CA 1.755 64.012 62.300 -0.071 0.000 1.025 111 V CB -0.597 31.191 31.823 -0.058 0.000 0.656 111 V HN 0.376 nan 8.190 nan 0.000 0.451 112 E N -0.080 119.984 120.200 -0.226 0.000 2.204 112 E HA -0.223 4.133 4.350 0.011 0.000 0.194 112 E C 2.283 178.731 176.600 -0.253 0.000 0.989 112 E CA 0.748 56.880 56.400 -0.445 0.000 0.824 112 E CB -0.143 28.986 29.700 -0.950 0.000 0.756 112 E HN 0.300 nan 8.360 nan 0.000 0.477 113 R N 0.788 121.200 120.500 -0.146 0.000 2.148 113 R HA -0.083 4.264 4.340 0.011 0.000 0.227 113 R C 1.414 177.687 176.300 -0.046 0.000 1.103 113 R CA 1.136 57.187 56.100 -0.081 0.000 0.983 113 R CB -0.034 30.213 30.300 -0.088 0.000 0.874 113 R HN 0.188 nan 8.270 nan 0.000 0.451 114 V N -2.225 117.658 119.914 -0.051 0.000 2.982 114 V HA 0.625 4.752 4.120 0.011 0.000 0.368 114 V C 0.129 176.213 176.094 -0.015 0.000 1.350 114 V CA -0.377 61.908 62.300 -0.025 0.000 1.251 114 V CB -0.083 31.727 31.823 -0.022 0.000 1.284 114 V HN 0.196 nan 8.190 nan 0.000 0.533 115 A N 0.454 123.264 122.820 -0.016 0.000 2.274 115 A HA 0.599 4.925 4.320 0.011 0.000 0.309 115 A C 1.084 178.697 177.584 0.049 0.000 1.226 115 A CA -0.548 51.496 52.037 0.011 0.000 0.853 115 A CB 0.904 19.902 19.000 -0.002 0.000 1.146 115 A HN 0.438 nan 8.150 nan 0.000 0.518 116 K N 0.678 121.107 120.400 0.048 0.000 2.103 116 K HA -0.143 4.184 4.320 0.011 0.000 0.207 116 K C 0.398 177.042 176.600 0.074 0.000 1.048 116 K CA 1.798 58.117 56.287 0.053 0.000 0.930 116 K CB 0.125 32.653 32.500 0.047 0.000 0.716 116 K HN 0.779 nan 8.250 nan 0.000 0.444 117 E N -0.013 120.242 120.200 0.091 0.000 2.246 117 E HA 0.174 4.530 4.350 0.011 0.000 0.266 117 E C -1.865 174.840 176.600 0.176 0.000 0.880 117 E CA -0.659 55.803 56.400 0.104 0.000 0.762 117 E CB 0.958 30.706 29.700 0.080 0.000 1.180 117 E HN -0.054 nan 8.360 nan 0.000 0.416 118 F N 6.833 126.773 119.950 -0.017 0.000 2.382 118 F HA 0.515 5.048 4.527 0.009 0.000 0.361 118 F C -1.480 174.287 175.800 -0.054 0.000 1.109 118 F CA -1.628 56.361 58.000 -0.018 0.000 1.031 118 F CB 0.354 39.361 39.000 0.012 0.000 1.234 118 F HN 0.466 nan 8.300 nan 0.000 0.445 119 I N 6.848 127.430 120.570 0.020 0.000 2.315 119 I HA 0.301 4.478 4.170 0.011 0.000 0.291 119 I C -0.482 175.470 176.117 -0.274 0.000 1.006 119 I CA -0.938 60.219 61.300 -0.238 0.000 1.265 119 I CB 1.491 39.350 38.000 -0.234 0.000 1.387 119 I HN 0.177 nan 8.210 nan 0.000 0.475 120 V N 7.458 127.112 119.914 -0.434 0.000 2.509 120 V HA 0.431 4.558 4.120 0.011 0.000 0.284 120 V C 0.155 176.155 176.094 -0.157 0.000 1.047 120 V CA -0.510 61.600 62.300 -0.316 0.000 0.952 120 V CB 1.519 33.105 31.823 -0.396 0.000 0.988 120 V HN 0.535 nan 8.190 nan 0.000 0.469 121 I N 2.058 122.588 120.570 -0.067 0.000 2.569 121 I HA 1.038 5.214 4.170 0.011 0.000 0.296 121 I C -0.313 175.805 176.117 0.001 0.000 1.028 121 I CA -0.680 60.609 61.300 -0.019 0.000 1.082 121 I CB 2.028 40.048 38.000 0.032 0.000 1.264 121 I HN 0.702 nan 8.210 nan 0.000 0.429 122 A N 3.620 126.446 122.820 0.011 0.000 2.544 122 A HA 0.545 4.872 4.320 0.011 0.000 0.291 122 A C -1.855 175.753 177.584 0.040 0.000 1.055 122 A CA -0.709 51.342 52.037 0.023 0.000 0.651 122 A CB 1.222 20.213 19.000 -0.014 0.000 1.296 122 A HN 0.956 nan 8.150 nan 0.000 0.431 123 D N -1.241 119.194 120.400 0.058 0.000 2.312 123 D HA 0.406 5.053 4.640 0.011 0.000 0.248 123 D C 0.919 177.221 176.300 0.004 0.000 1.086 123 D CA 0.207 54.265 54.000 0.097 0.000 0.948 123 D CB 0.376 41.293 40.800 0.195 0.000 1.162 123 D HN 0.858 nan 8.370 nan 0.000 0.446 124 H N -1.297 117.718 119.070 -0.091 0.000 2.460 124 H HA -0.198 4.364 4.556 0.010 0.000 0.297 124 H C 1.545 176.856 175.328 -0.028 0.000 1.103 124 H CA 1.681 57.679 56.048 -0.083 0.000 1.292 124 H CB -0.748 28.928 29.762 -0.143 0.000 1.376 124 H HN 0.481 nan 8.280 nan 0.000 0.531 125 T N -2.496 111.664 114.554 -0.656 0.000 3.098 125 T HA -0.033 4.324 4.350 0.011 0.000 0.266 125 T C 1.584 176.185 174.700 -0.165 0.000 1.145 125 T CA 0.897 62.759 62.100 -0.398 0.000 1.092 125 T CB -0.123 68.552 68.868 -0.322 0.000 0.908 125 T HN 0.215 nan 8.240 nan 0.000 0.526 126 K N 1.004 121.332 120.400 -0.120 0.000 2.366 126 K HA 0.225 4.551 4.320 0.011 0.000 0.198 126 K C 0.737 177.305 176.600 -0.053 0.000 1.044 126 K CA 0.355 56.600 56.287 -0.069 0.000 0.973 126 K CB 0.062 32.528 32.500 -0.056 0.000 0.767 126 K HN 0.457 nan 8.250 nan 0.000 0.475 127 K N 0.943 121.314 120.400 -0.047 0.000 2.368 127 K HA 0.176 4.502 4.320 0.011 0.000 0.282 127 K C -0.331 176.256 176.600 -0.022 0.000 1.035 127 K CA -0.261 56.009 56.287 -0.029 0.000 0.973 127 K CB 1.068 33.560 32.500 -0.013 0.000 0.957 127 K HN -0.103 nan 8.250 nan 0.000 0.474 128 V N 0.535 120.438 119.914 -0.019 0.000 3.049 128 V HA 0.316 4.442 4.120 0.011 0.000 0.309 128 V C -2.529 173.559 176.094 -0.009 0.000 1.148 128 V CA -1.932 60.361 62.300 -0.011 0.000 0.990 128 V CB 1.879 33.697 31.823 -0.009 0.000 1.039 128 V HN 0.485 nan 8.190 nan 0.000 0.430 129 P HA 0.118 nan 4.420 nan 0.000 0.220 129 P C 0.090 177.388 177.300 -0.004 0.000 1.152 129 P CA 0.908 64.005 63.100 -0.005 0.000 0.812 129 P CB 0.342 32.041 31.700 -0.002 0.000 0.792 130 V N -0.902 119.012 119.914 -0.000 0.000 2.969 130 V HA 0.263 4.389 4.120 0.011 0.000 0.304 130 V C -1.080 175.018 176.094 0.007 0.000 1.192 130 V CA -1.309 60.992 62.300 0.003 0.000 0.962 130 V CB 1.689 33.515 31.823 0.006 0.000 1.045 130 V HN -0.239 nan 8.190 nan 0.000 0.428 131 L N 5.530 126.758 121.223 0.008 0.000 2.483 131 L HA 0.517 4.864 4.340 0.011 0.000 0.275 131 L C 1.441 178.327 176.870 0.026 0.000 1.220 131 L CA 1.234 56.083 54.840 0.015 0.000 0.833 131 L CB 0.642 42.710 42.059 0.015 0.000 1.102 131 L HN 1.153 nan 8.230 nan 0.000 0.490 132 G N 1.421 110.244 108.800 0.038 0.000 2.175 132 G HA2 -0.204 3.763 3.960 0.011 0.000 0.182 132 G HA3 -0.204 3.763 3.960 0.011 0.000 0.182 132 G C 0.990 175.919 174.900 0.050 0.000 1.003 132 G CA 0.211 45.347 45.100 0.060 0.000 0.666 132 G HN 0.698 nan 8.290 nan 0.000 0.506 133 R N 0.460 120.979 120.500 0.031 0.000 2.096 133 R HA 0.177 4.523 4.340 0.011 0.000 0.235 133 R C 1.572 177.887 176.300 0.025 0.000 1.127 133 R CA 2.158 58.272 56.100 0.022 0.000 0.968 133 R CB -0.236 30.070 30.300 0.010 0.000 0.861 133 R HN 0.586 nan 8.270 nan 0.000 0.440 134 G N -0.360 108.459 108.800 0.031 0.000 3.209 134 G HA2 0.471 4.437 3.960 0.011 0.000 0.236 134 G HA3 0.471 4.437 3.960 0.011 0.000 0.236 134 G C -2.718 172.214 174.900 0.054 0.000 1.329 134 G CA -1.146 43.972 45.100 0.031 0.000 1.015 134 G HN 0.063 nan 8.290 nan 0.000 0.571 135 P HA 0.390 nan 4.420 nan 0.000 0.276 135 P C -0.851 176.513 177.300 0.106 0.000 1.261 135 P CA -0.316 62.830 63.100 0.077 0.000 0.800 135 P CB 1.849 33.574 31.700 0.042 0.000 1.066 136 V N 2.833 122.848 119.914 0.168 0.000 2.347 136 V HA 0.275 4.401 4.120 0.011 0.000 0.280 136 V C -2.183 174.003 176.094 0.153 0.000 1.021 136 V CA -1.969 60.435 62.300 0.173 0.000 0.847 136 V CB 1.142 33.103 31.823 0.230 0.000 0.990 136 V HN 0.526 nan 8.190 nan 0.000 0.444 137 P HA 0.293 nan 4.420 nan 0.000 0.275 137 P C -0.974 176.400 177.300 0.122 0.000 1.227 137 P CA -0.057 63.105 63.100 0.104 0.000 0.781 137 P CB 0.944 32.700 31.700 0.094 0.000 0.906 138 V N 2.854 122.827 119.914 0.099 0.000 2.525 138 V HA 0.253 4.380 4.120 0.011 0.000 0.299 138 V C 0.007 176.135 176.094 0.057 0.000 1.034 138 V CA -0.640 61.712 62.300 0.086 0.000 0.863 138 V CB 1.685 33.561 31.823 0.089 0.000 0.999 138 V HN 0.473 nan 8.190 nan 0.000 0.423 139 E N 4.321 124.551 120.200 0.051 0.000 2.229 139 E HA 0.588 4.944 4.350 0.011 0.000 0.283 139 E C -1.130 175.450 176.600 -0.033 0.000 1.030 139 E CA -0.247 56.174 56.400 0.035 0.000 0.836 139 E CB 0.951 30.686 29.700 0.059 0.000 1.068 139 E HN 0.594 nan 8.360 nan 0.000 0.401 140 I N 3.938 124.486 120.570 -0.036 0.000 2.509 140 I HA 0.219 4.396 4.170 0.011 0.000 0.293 140 I C -0.421 175.678 176.117 -0.029 0.000 1.020 140 I CA -1.276 59.993 61.300 -0.052 0.000 1.088 140 I CB 2.031 40.007 38.000 -0.041 0.000 1.267 140 I HN 0.282 nan 8.210 nan 0.000 0.430 141 V N 7.836 127.738 119.914 -0.020 0.000 2.599 141 V HA 0.002 4.129 4.120 0.011 0.000 0.300 141 V C -1.393 174.798 176.094 0.162 0.000 1.034 141 V CA -0.472 61.882 62.300 0.090 0.000 1.115 141 V CB 0.740 32.622 31.823 0.099 0.000 0.934 141 V HN 0.679 nan 8.190 nan 0.000 0.485 142 P HA -0.141 nan 4.420 nan 0.000 0.214 142 P C 0.512 177.996 177.300 0.306 0.000 1.163 142 P CA 0.715 63.955 63.100 0.234 0.000 0.883 142 P CB 0.080 31.993 31.700 0.356 0.000 0.788 143 F N 0.495 120.554 119.950 0.182 0.000 2.602 143 F HA 0.287 4.820 4.527 0.010 0.000 0.385 143 F C 1.460 177.331 175.800 0.118 0.000 1.063 143 F CA 1.095 59.185 58.000 0.149 0.000 1.233 143 F CB -0.380 38.679 39.000 0.099 0.000 1.067 143 F HN 0.284 nan 8.300 nan 0.000 0.564 144 G N 5.233 113.574 108.800 -0.765 0.000 2.168 144 G HA2 -0.430 3.536 3.960 0.011 0.000 0.257 144 G HA3 -0.430 3.536 3.960 0.011 0.000 0.257 144 G C 0.646 175.381 174.900 -0.275 0.000 0.997 144 G CA 0.702 45.439 45.100 -0.605 0.000 0.708 144 G HN 1.204 nan 8.290 nan 0.000 0.520 145 Y N -0.102 120.091 120.300 -0.178 0.000 2.298 145 Y HA -0.084 4.473 4.550 0.012 0.000 0.287 145 Y C 2.540 178.365 175.900 -0.126 0.000 1.164 145 Y CA 1.680 59.697 58.100 -0.138 0.000 1.229 145 Y CB -0.446 37.908 38.460 -0.176 0.000 0.977 145 Y HN 0.335 nan 8.280 nan 0.000 0.538 146 R N 0.829 120.815 120.500 -0.856 0.000 2.096 146 R HA -0.076 4.271 4.340 0.011 0.000 0.235 146 R C 2.613 178.756 176.300 -0.262 0.000 1.127 146 R CA 1.249 57.001 56.100 -0.580 0.000 0.968 146 R CB -0.529 29.415 30.300 -0.592 0.000 0.861 146 R HN 0.547 nan 8.270 nan 0.000 0.440 147 A N 0.251 122.934 122.820 -0.230 0.000 1.968 147 A HA -0.073 4.253 4.320 0.011 0.000 0.217 147 A C 2.077 179.612 177.584 -0.081 0.000 1.169 147 A CA 1.427 53.384 52.037 -0.133 0.000 0.638 147 A CB -0.461 18.467 19.000 -0.121 0.000 0.812 147 A HN 0.220 nan 8.150 nan 0.000 0.446 148 T N 0.591 115.103 114.554 -0.070 0.000 2.821 148 T HA -0.047 4.309 4.350 0.011 0.000 0.267 148 T C 1.769 176.461 174.700 -0.014 0.000 1.046 148 T CA 1.316 63.402 62.100 -0.024 0.000 1.139 148 T CB -0.336 68.533 68.868 0.002 0.000 0.871 148 T HN 0.359 nan 8.240 nan 0.000 0.454 149 L N 0.609 121.822 121.223 -0.017 0.000 2.093 149 L HA -0.066 4.280 4.340 0.011 0.000 0.208 149 L C 2.629 179.484 176.870 -0.025 0.000 1.085 149 L CA 1.018 55.852 54.840 -0.009 0.000 0.755 149 L CB -0.392 41.672 42.059 0.009 0.000 0.904 149 L HN 0.145 nan 8.230 nan 0.000 0.435 150 K N 0.836 121.213 120.400 -0.039 0.000 2.097 150 K HA -0.099 4.227 4.320 0.011 0.000 0.205 150 K C 2.003 178.590 176.600 -0.021 0.000 1.050 150 K CA 1.576 57.841 56.287 -0.036 0.000 0.938 150 K CB -0.338 32.135 32.500 -0.046 0.000 0.718 150 K HN 0.193 nan 8.250 nan 0.000 0.442 151 A N 0.546 123.356 122.820 -0.015 0.000 1.933 151 A HA -0.062 4.265 4.320 0.011 0.000 0.218 151 A C 2.235 179.831 177.584 0.021 0.000 1.175 151 A CA 1.581 53.618 52.037 0.000 0.000 0.628 151 A CB -0.595 18.405 19.000 -0.000 0.000 0.814 151 A HN 0.349 nan 8.150 nan 0.000 0.444 152 I N -0.436 120.147 120.570 0.021 0.000 2.353 152 I HA -0.214 3.963 4.170 0.011 0.000 0.248 152 I C 2.900 179.017 176.117 0.000 0.000 1.119 152 I CA 0.921 62.251 61.300 0.050 0.000 1.417 152 I CB -0.276 37.747 38.000 0.038 0.000 1.078 152 I HN 0.340 nan 8.210 nan 0.000 0.421 153 A N 0.365 123.164 122.820 -0.037 0.000 1.969 153 A HA -0.209 4.118 4.320 0.011 0.000 0.218 153 A C 1.854 179.418 177.584 -0.034 0.000 1.169 153 A CA 1.736 53.732 52.037 -0.067 0.000 0.635 153 A CB -0.481 18.486 19.000 -0.055 0.000 0.810 153 A HN 0.321 nan 8.150 nan 0.000 0.445 154 D N -0.142 120.256 120.400 -0.004 0.000 2.310 154 D HA -0.047 4.599 4.640 0.011 0.000 0.212 154 D C 1.405 177.730 176.300 0.043 0.000 0.965 154 D CA 0.740 54.747 54.000 0.011 0.000 0.879 154 D CB -0.115 40.691 40.800 0.010 0.000 0.921 154 D HN 0.467 nan 8.370 nan 0.000 0.510 155 L N -0.698 120.576 121.223 0.084 0.000 2.592 155 L HA 0.215 4.562 4.340 0.011 0.000 0.227 155 L C 1.130 178.144 176.870 0.241 0.000 1.127 155 L CA 0.095 55.042 54.840 0.178 0.000 0.884 155 L CB 0.081 42.302 42.059 0.270 0.000 1.065 155 L HN 0.030 nan 8.230 nan 0.000 0.457 156 G N 0.328 109.162 108.800 0.057 0.000 2.182 156 G HA2 -0.235 3.731 3.960 0.011 0.000 0.248 156 G HA3 -0.235 3.731 3.960 0.011 0.000 0.248 156 G C 0.714 175.369 174.900 -0.409 0.000 1.042 156 G CA 0.112 45.185 45.100 -0.045 0.000 0.775 156 G HN 0.484 nan 8.290 nan 0.000 0.501 157 G N -0.549 107.844 108.800 -0.679 0.000 3.088 157 G HA2 0.412 4.378 3.960 0.011 0.000 0.217 157 G HA3 0.412 4.378 3.960 0.011 0.000 0.217 157 G C 0.535 175.023 174.900 -0.687 0.000 1.159 157 G CA 0.545 44.779 45.100 -1.443 0.000 0.760 157 G HN 0.878 nan 8.290 nan 0.000 0.550 158 E N 0.789 120.771 120.200 -0.364 0.000 2.149 158 E HA -0.147 4.210 4.350 0.011 0.000 0.191 158 E C -2.161 174.337 176.600 -0.170 0.000 1.384 158 E CA 0.052 56.327 56.400 -0.208 0.000 0.698 158 E CB -1.020 28.577 29.700 -0.171 0.000 1.086 158 E HN 0.432 nan 8.360 nan 0.000 0.338 159 P HA 0.029 nan 4.420 nan 0.000 0.271 159 P C -0.445 176.826 177.300 -0.048 0.000 1.216 159 P CA 0.621 63.670 63.100 -0.085 0.000 0.771 159 P CB 0.793 32.458 31.700 -0.058 0.000 0.864 160 E N 1.911 122.091 120.200 -0.035 0.000 2.244 160 E HA 0.275 4.631 4.350 0.011 0.000 0.260 160 E C -0.715 175.875 176.600 -0.017 0.000 0.884 160 E CA -1.116 55.275 56.400 -0.016 0.000 0.777 160 E CB 1.560 31.251 29.700 -0.014 0.000 1.197 160 E HN 0.298 nan 8.360 nan 0.000 0.416 161 L N 3.234 124.446 121.223 -0.017 0.000 2.455 161 L HA 0.143 4.489 4.340 0.011 0.000 0.272 161 L C 0.776 177.644 176.870 -0.003 0.000 1.174 161 L CA 0.723 55.525 54.840 -0.063 0.000 0.869 161 L CB 0.215 42.179 42.059 -0.159 0.000 1.130 161 L HN 0.470 nan 8.230 nan 0.000 0.474 165 G N 3.203 112.035 108.800 0.052 0.000 2.527 165 G HA2 -0.308 3.658 3.960 0.011 0.000 0.268 165 G HA3 -0.308 3.658 3.960 0.011 0.000 0.268 165 G C 0.439 175.342 174.900 0.005 0.000 1.175 165 G CA 0.263 45.379 45.100 0.027 0.000 0.962 165 G HN 0.475 nan 8.290 nan 0.000 0.560 166 D N 2.363 122.755 120.400 -0.015 0.000 2.336 166 D HA 0.268 4.914 4.640 0.011 0.000 0.229 166 D C 1.155 177.391 176.300 -0.105 0.000 1.061 166 D CA 1.022 54.991 54.000 -0.050 0.000 0.875 166 D CB 0.258 41.031 40.800 -0.046 0.000 0.904 166 D HN 0.631 nan 8.370 nan 0.000 0.525 167 E N -0.811 119.347 120.200 -0.070 0.000 2.334 167 E HA 0.430 4.787 4.350 0.011 0.000 0.256 167 E C -0.369 176.195 176.600 -0.060 0.000 0.958 167 E CA -0.881 55.448 56.400 -0.118 0.000 0.821 167 E CB 1.345 31.053 29.700 0.013 0.000 1.269 167 E HN -0.088 nan 8.360 nan 0.000 0.413 168 F N 0.901 120.869 119.950 0.030 0.000 2.389 168 F HA 0.165 4.698 4.527 0.010 0.000 0.337 168 F C 0.110 175.851 175.800 -0.098 0.000 1.112 168 F CA -0.820 57.101 58.000 -0.131 0.000 1.192 168 F CB 0.569 39.328 39.000 -0.401 0.000 1.185 168 F HN 0.423 nan 8.300 nan 0.000 0.552 169 Y N 2.805 123.098 120.300 -0.012 0.000 2.319 169 Y HA 0.392 4.948 4.550 0.011 0.000 0.328 169 Y C -1.486 174.290 175.900 -0.207 0.000 1.133 169 Y CA -1.069 57.022 58.100 -0.015 0.000 1.265 169 Y CB 0.369 38.821 38.460 -0.012 0.000 1.218 169 Y HN 0.345 nan 8.280 nan 0.000 0.508 170 F N 3.649 123.117 119.950 -0.804 0.000 2.520 170 F HA 0.387 4.919 4.527 0.009 0.000 0.322 170 F C 0.525 175.763 175.800 -0.937 0.000 1.103 170 F CA -0.712 56.901 58.000 -0.646 0.000 0.926 170 F CB 1.832 40.655 39.000 -0.295 0.000 1.154 170 F HN 0.617 nan 8.300 nan 0.000 0.453 171 T N -2.084 112.250 114.554 -0.366 0.000 2.732 171 T HA 0.100 4.456 4.350 0.011 0.000 0.287 171 T C 0.847 175.498 174.700 -0.082 0.000 0.993 171 T CA -0.595 61.412 62.100 -0.155 0.000 0.966 171 T CB 0.657 69.560 68.868 0.058 0.000 1.047 171 T HN 0.496 nan 8.240 nan 0.000 0.527 172 D N 0.719 121.111 120.400 -0.012 0.000 2.182 172 D HA -0.013 4.634 4.640 0.011 0.000 0.201 172 D C 2.101 178.357 176.300 -0.074 0.000 0.986 172 D CA 1.465 55.450 54.000 -0.024 0.000 0.847 172 D CB -0.728 40.080 40.800 0.013 0.000 0.942 172 D HN 0.827 nan 8.370 nan 0.000 0.467 173 G N -0.798 107.937 108.800 -0.108 0.000 3.026 173 G HA2 0.256 4.222 3.960 0.011 0.000 0.208 173 G HA3 0.256 4.222 3.960 0.011 0.000 0.208 173 G C 1.108 175.691 174.900 -0.528 0.000 1.169 173 G CA 0.402 45.347 45.100 -0.260 0.000 0.788 173 G HN 0.409 nan 8.290 nan 0.000 0.533 174 G N -0.387 108.232 108.800 -0.302 0.000 2.160 174 G HA2 -0.229 3.738 3.960 0.011 0.000 0.244 174 G HA3 -0.229 3.738 3.960 0.011 0.000 0.244 174 G C -0.006 174.890 174.900 -0.008 0.000 1.022 174 G CA 0.338 45.334 45.100 -0.173 0.000 0.741 174 G HN 0.780 nan 8.290 nan 0.000 0.508 175 H N -1.528 117.654 119.070 0.186 0.000 2.676 175 H HA 0.752 5.314 4.556 0.011 0.000 0.352 175 H C 0.755 176.027 175.328 -0.092 0.000 1.193 175 H CA -1.169 54.940 56.048 0.102 0.000 1.243 175 H CB 1.362 31.153 29.762 0.048 0.000 1.751 175 H HN 0.172 nan 8.280 nan 0.000 0.567 176 L N 1.398 122.577 121.223 -0.074 0.000 2.416 176 L HA 0.350 4.697 4.340 0.011 0.000 0.262 176 L C -0.479 176.333 176.870 -0.097 0.000 1.093 176 L CA -0.719 53.927 54.840 -0.324 0.000 0.801 176 L CB 0.770 42.523 42.059 -0.509 0.000 1.191 176 L HN 0.355 nan 8.230 nan 0.000 0.459 177 I N 1.087 121.626 120.570 -0.052 0.000 2.533 177 I HA 0.515 4.691 4.170 0.011 0.000 0.290 177 I C -0.309 175.797 176.117 -0.018 0.000 1.056 177 I CA -0.433 60.891 61.300 0.041 0.000 1.057 177 I CB 1.793 39.895 38.000 0.171 0.000 1.240 177 I HN 0.610 nan 8.210 nan 0.000 0.423 178 A N 5.517 128.331 122.820 -0.010 0.000 2.330 178 A HA 0.591 4.917 4.320 0.011 0.000 0.313 178 A C -0.746 176.847 177.584 0.014 0.000 1.124 178 A CA -0.685 51.341 52.037 -0.018 0.000 0.774 178 A CB 0.838 19.822 19.000 -0.026 0.000 1.198 178 A HN 0.625 nan 8.150 nan 0.000 0.465 179 D N 1.759 122.161 120.400 0.004 0.000 2.295 179 D HA 0.338 4.985 4.640 0.011 0.000 0.248 179 D C -0.625 175.679 176.300 0.005 0.000 1.154 179 D CA 0.379 54.389 54.000 0.017 0.000 0.857 179 D CB 1.222 42.023 40.800 0.002 0.000 1.117 179 D HN 0.495 nan 8.370 nan 0.000 0.468 180 C N 3.730 123.052 119.300 0.038 0.000 2.298 180 C HA 0.352 4.818 4.460 0.011 0.000 0.323 180 C C 0.427 175.399 174.990 -0.030 0.000 1.284 180 C CA -1.159 57.835 59.018 -0.040 0.000 1.577 180 C CB 0.301 28.049 27.740 0.013 0.000 2.249 180 C HN 0.304 nan 8.230 nan 0.000 0.497 181 R N 2.723 123.142 120.500 -0.135 0.000 2.296 181 R HA 0.219 4.565 4.340 0.011 0.000 0.327 181 R C -0.310 175.901 176.300 -0.149 0.000 1.137 181 R CA -0.206 55.854 56.100 -0.067 0.000 1.020 181 R CB -0.193 30.072 30.300 -0.058 0.000 1.110 181 R HN 0.739 nan 8.270 nan 0.000 0.499 182 F N 0.580 120.537 119.950 0.011 0.000 2.714 182 F HA 0.164 4.697 4.527 0.010 0.000 0.294 182 F C 1.748 177.554 175.800 0.010 0.000 1.120 182 F CA 1.008 59.014 58.000 0.011 0.000 1.398 182 F CB 0.395 39.404 39.000 0.016 0.000 1.120 182 F HN 0.805 nan 8.300 nan 0.000 0.589 183 G N 0.681 109.584 108.800 0.170 0.000 2.660 183 G HA2 -0.188 3.778 3.960 0.011 0.000 0.215 183 G HA3 -0.188 3.778 3.960 0.011 0.000 0.215 183 G C -2.691 172.273 174.900 0.106 0.000 1.345 183 G CA -0.947 44.215 45.100 0.103 0.000 0.877 183 G HN -0.003 nan 8.290 nan 0.000 0.549 184 P HA 0.325 nan 4.420 nan 0.000 0.264 184 P C -0.191 177.140 177.300 0.052 0.000 1.193 184 P CA 0.397 63.527 63.100 0.051 0.000 0.763 184 P CB 0.340 32.061 31.700 0.035 0.000 0.810 185 I N 2.624 123.214 120.570 0.033 0.000 2.328 185 I HA 0.222 4.398 4.170 0.011 0.000 0.287 185 I C 1.738 177.854 176.117 -0.002 0.000 1.012 185 I CA -0.191 61.113 61.300 0.006 0.000 1.195 185 I CB 1.375 39.361 38.000 -0.022 0.000 1.350 185 I HN 0.413 nan 8.210 nan 0.000 0.464 186 G N 3.623 112.421 108.800 -0.003 0.000 2.464 186 G HA2 -0.122 3.845 3.960 0.011 0.000 0.217 186 G HA3 -0.122 3.845 3.960 0.011 0.000 0.217 186 G C 0.430 175.324 174.900 -0.010 0.000 1.138 186 G CA 0.425 45.523 45.100 -0.003 0.000 0.793 186 G HN 0.590 nan 8.290 nan 0.000 0.539 187 D N -0.761 119.626 120.400 -0.021 0.000 2.443 187 D HA 0.345 4.992 4.640 0.011 0.000 0.281 187 D C -1.708 174.572 176.300 -0.034 0.000 1.210 187 D CA -1.991 51.995 54.000 -0.022 0.000 0.875 187 D CB 1.493 42.281 40.800 -0.020 0.000 1.125 187 D HN -0.069 nan 8.370 nan 0.000 0.503 188 P HA -0.167 nan 4.420 nan 0.000 0.214 188 P C 1.619 178.918 177.300 -0.002 0.000 1.163 188 P CA 0.518 63.603 63.100 -0.023 0.000 0.889 188 P CB 0.355 32.050 31.700 -0.009 0.000 0.790 189 L N -0.545 120.681 121.223 0.005 0.000 2.083 189 L HA -0.038 4.308 4.340 0.011 0.000 0.209 189 L C 2.261 179.159 176.870 0.047 0.000 1.083 189 L CA 2.339 57.199 54.840 0.034 0.000 0.752 189 L CB -1.550 40.517 42.059 0.014 0.000 0.899 189 L HN -0.044 nan 8.230 nan 0.000 0.433 190 G N -0.672 108.132 108.800 0.005 0.000 2.418 190 G HA2 -0.272 3.695 3.960 0.011 0.000 0.217 190 G HA3 -0.272 3.695 3.960 0.011 0.000 0.217 190 G C 1.552 176.428 174.900 -0.041 0.000 1.158 190 G CA 0.889 45.981 45.100 -0.014 0.000 0.771 190 G HN 0.390 nan 8.290 nan 0.000 0.545 191 L N 0.238 121.417 121.223 -0.073 0.000 2.093 191 L HA 0.025 4.371 4.340 0.011 0.000 0.208 191 L C 2.508 179.304 176.870 -0.124 0.000 1.085 191 L CA 2.399 57.143 54.840 -0.161 0.000 0.755 191 L CB -0.864 41.018 42.059 -0.295 0.000 0.904 191 L HN 0.447 nan 8.230 nan 0.000 0.435 192 H N -0.262 118.731 119.070 -0.128 0.000 2.319 192 H HA -0.136 4.427 4.556 0.011 0.000 0.299 192 H C 2.337 177.621 175.328 -0.073 0.000 1.092 192 H CA 2.207 58.199 56.048 -0.094 0.000 1.302 192 H CB 0.014 29.732 29.762 -0.073 0.000 1.373 192 H HN 0.281 nan 8.280 nan 0.000 0.497 193 R N -0.232 120.174 120.500 -0.157 0.000 2.115 193 R HA 0.017 4.364 4.340 0.011 0.000 0.230 193 R C 2.571 178.776 176.300 -0.159 0.000 1.111 193 R CA 0.889 56.877 56.100 -0.187 0.000 0.976 193 R CB -0.192 30.079 30.300 -0.049 0.000 0.870 193 R HN 0.419 nan 8.270 nan 0.000 0.445 194 A N 1.083 123.834 122.820 -0.116 0.000 1.930 194 A HA -0.094 4.232 4.320 0.011 0.000 0.217 194 A C 2.115 179.648 177.584 -0.085 0.000 1.175 194 A CA 1.034 53.022 52.037 -0.081 0.000 0.627 194 A CB -0.380 18.584 19.000 -0.059 0.000 0.815 194 A HN 0.162 nan 8.150 nan 0.000 0.443 195 L N -1.302 119.850 121.223 -0.120 0.000 2.072 195 L HA -0.119 4.228 4.340 0.011 0.000 0.205 195 L C 2.476 179.273 176.870 -0.122 0.000 1.079 195 L CA 0.767 55.556 54.840 -0.086 0.000 0.752 195 L CB -0.416 41.599 42.059 -0.074 0.000 0.906 195 L HN 0.369 nan 8.230 nan 0.000 0.436 196 L N 0.326 121.409 121.223 -0.233 0.000 2.079 196 L HA -0.239 4.108 4.340 0.011 0.000 0.210 196 L C 2.421 179.214 176.870 -0.127 0.000 1.081 196 L CA 1.699 56.406 54.840 -0.222 0.000 0.752 196 L CB -0.476 41.367 42.059 -0.359 0.000 0.896 196 L HN 0.228 nan 8.230 nan 0.000 0.433 197 E N -0.295 119.839 120.200 -0.109 0.000 2.209 197 E HA -0.156 4.200 4.350 0.011 0.000 0.196 197 E C 0.704 177.278 176.600 -0.044 0.000 0.993 197 E CA 0.454 56.814 56.400 -0.066 0.000 0.819 197 E CB -0.210 29.458 29.700 -0.054 0.000 0.745 197 E HN 0.492 nan 8.360 nan 0.000 0.477 198 I N 2.071 122.617 120.570 -0.041 0.000 2.662 198 I HA -0.058 4.119 4.170 0.011 0.000 0.285 198 I C -1.586 174.518 176.117 -0.021 0.000 1.161 198 I CA -1.154 60.133 61.300 -0.022 0.000 1.415 198 I CB 0.537 38.530 38.000 -0.013 0.000 1.385 198 I HN 0.046 nan 8.210 nan 0.000 0.552 199 P HA -0.199 nan 4.420 nan 0.000 0.216 199 P C 1.500 178.802 177.300 0.004 0.000 1.157 199 P CA 1.399 64.500 63.100 0.001 0.000 0.880 199 P CB 0.135 31.847 31.700 0.020 0.000 0.791 200 G N -1.168 107.639 108.800 0.012 0.000 2.559 200 G HA2 -0.060 3.906 3.960 0.011 0.000 0.216 200 G HA3 -0.060 3.906 3.960 0.011 0.000 0.216 200 G C 0.329 175.217 174.900 -0.019 0.000 1.126 200 G CA 0.081 45.190 45.100 0.015 0.000 0.778 200 G HN 0.204 nan 8.290 nan 0.000 0.543 201 V N 1.332 121.227 119.914 -0.031 0.000 2.408 201 V HA 0.106 4.232 4.120 0.011 0.000 0.267 201 V C 1.378 177.426 176.094 -0.078 0.000 1.047 201 V CA -0.325 61.946 62.300 -0.048 0.000 0.937 201 V CB 1.467 33.266 31.823 -0.040 0.000 0.999 201 V HN 0.052 nan 8.190 nan 0.000 0.472 202 V N 3.323 123.169 119.914 -0.113 0.000 2.446 202 V HA 0.146 4.273 4.120 0.011 0.000 0.244 202 V C 0.798 176.844 176.094 -0.078 0.000 1.039 202 V CA 1.293 63.505 62.300 -0.146 0.000 1.045 202 V CB -0.109 31.525 31.823 -0.315 0.000 0.681 202 V HN 0.891 nan 8.190 nan 0.000 0.459 203 E N -1.017 119.158 120.200 -0.042 0.000 2.422 203 E HA 0.411 4.767 4.350 0.011 0.000 0.280 203 E C -0.960 175.671 176.600 0.053 0.000 1.091 203 E CA 0.077 56.483 56.400 0.010 0.000 0.849 203 E CB 2.167 31.880 29.700 0.020 0.000 1.353 203 E HN 0.324 nan 8.360 nan 0.000 0.449 204 T N -3.167 111.459 114.554 0.121 0.000 2.916 204 T HA 0.629 4.986 4.350 0.011 0.000 0.292 204 T C 0.759 175.578 174.700 0.198 0.000 1.064 204 T CA -0.225 61.972 62.100 0.161 0.000 1.011 204 T CB 1.619 70.610 68.868 0.207 0.000 1.152 204 T HN 0.404 nan 8.240 nan 0.000 0.510 205 G N 0.481 109.423 108.800 0.236 0.000 3.124 205 G HA2 0.281 4.247 3.960 0.011 0.000 0.212 205 G HA3 0.281 4.247 3.960 0.011 0.000 0.212 205 G C 0.285 175.439 174.900 0.423 0.000 1.181 205 G CA -0.273 45.042 45.100 0.359 0.000 0.803 205 G HN 0.682 nan 8.290 nan 0.000 0.529 206 L N 1.163 122.549 121.223 0.272 0.000 2.283 206 L HA 0.383 4.730 4.340 0.011 0.000 0.287 206 L C -0.785 176.163 176.870 0.130 0.000 1.073 206 L CA -0.676 54.278 54.840 0.190 0.000 0.822 206 L CB 0.777 42.883 42.059 0.079 0.000 1.186 206 L HN -0.053 nan 8.230 nan 0.000 0.436 207 F N 3.656 123.567 119.950 -0.064 0.000 2.311 207 F HA 0.389 4.924 4.527 0.013 0.000 0.371 207 F C 0.032 175.805 175.800 -0.045 0.000 1.083 207 F CA -0.774 57.196 58.000 -0.051 0.000 1.113 207 F CB 1.222 40.258 39.000 0.060 0.000 1.349 207 F HN 0.008 nan 8.300 nan 0.000 0.470 208 V N 2.583 122.508 119.914 0.018 0.000 2.435 208 V HA 0.858 4.984 4.120 0.011 0.000 0.290 208 V C 0.553 176.655 176.094 0.013 0.000 1.030 208 V CA -0.648 61.657 62.300 0.009 0.000 0.881 208 V CB 0.909 32.710 31.823 -0.038 0.000 0.983 208 V HN 0.994 nan 8.190 nan 0.000 0.445 212 T N -1.014 113.479 114.554 -0.101 0.000 3.035 212 T HA 0.382 4.738 4.350 0.011 0.000 0.259 212 T C 0.672 175.312 174.700 -0.100 0.000 1.078 212 T CA 1.037 63.107 62.100 -0.050 0.000 1.132 212 T CB -0.267 68.602 68.868 0.000 0.000 0.900 212 T HN 1.560 nan 8.240 nan 0.000 0.480 213 R N -0.439 119.950 120.500 -0.185 0.000 2.765 213 R HA 0.676 5.023 4.340 0.011 0.000 0.277 213 R C -2.384 173.771 176.300 -0.241 0.000 1.028 213 R CA -0.970 55.023 56.100 -0.177 0.000 0.860 213 R CB 0.662 30.872 30.300 -0.149 0.000 1.270 213 R HN 0.140 nan 8.270 nan 0.000 0.484 214 A N 2.158 124.868 122.820 -0.183 0.000 2.393 214 A HA 0.647 4.974 4.320 0.011 0.000 0.306 214 A C -1.177 176.335 177.584 -0.119 0.000 1.050 214 A CA -0.897 51.033 52.037 -0.177 0.000 0.724 214 A CB 1.615 20.521 19.000 -0.157 0.000 1.248 214 A HN 0.540 nan 8.150 nan 0.000 0.424 215 L N 3.016 124.177 121.223 -0.103 0.000 2.277 215 L HA 0.491 4.837 4.340 0.011 0.000 0.284 215 L C -0.925 175.928 176.870 -0.029 0.000 1.028 215 L CA -0.724 54.087 54.840 -0.048 0.000 0.835 215 L CB 1.389 43.431 42.059 -0.028 0.000 1.215 215 L HN 0.435 nan 8.230 nan 0.000 0.425 216 V N 2.691 122.590 119.914 -0.024 0.000 2.384 216 V HA 0.626 4.753 4.120 0.011 0.000 0.287 216 V C 0.335 176.414 176.094 -0.024 0.000 1.020 216 V CA -0.542 61.747 62.300 -0.017 0.000 0.850 216 V CB 1.608 33.419 31.823 -0.021 0.000 0.987 216 V HN 0.793 nan 8.190 nan 0.000 0.436 217 A N 3.718 126.521 122.820 -0.027 0.000 2.305 217 A HA 0.982 5.309 4.320 0.011 0.000 0.322 217 A C 0.358 177.712 177.584 -0.383 0.000 1.187 217 A CA 0.237 52.213 52.037 -0.101 0.000 0.825 217 A CB 1.289 20.299 19.000 0.016 0.000 1.164 217 A HN 1.209 nan 8.150 nan 0.000 0.498 218 G N 0.753 109.162 108.800 -0.652 0.000 2.682 218 G HA2 0.544 4.510 3.960 0.011 0.000 0.303 218 G HA3 0.544 4.510 3.960 0.011 0.000 0.303 218 G C -2.548 171.800 174.900 -0.920 0.000 1.341 218 G CA -0.605 43.728 45.100 -1.278 0.000 0.784 218 G HN 0.259 nan 8.290 nan 0.000 0.497 219 P HA -0.082 nan 4.420 nan 0.000 0.217 219 P C 1.020 178.087 177.300 -0.387 0.000 1.148 219 P CA 1.317 64.196 63.100 -0.369 0.000 0.834 219 P CB 0.002 31.449 31.700 -0.423 0.000 0.783 220 F N -1.811 118.019 119.950 -0.201 0.000 2.732 220 F HA 0.353 4.887 4.527 0.011 0.000 0.303 220 F C 1.665 177.406 175.800 -0.099 0.000 1.110 220 F CA 0.660 58.589 58.000 -0.119 0.000 1.355 220 F CB -0.186 38.751 39.000 -0.105 0.000 1.081 220 F HN -0.036 nan 8.300 nan 0.000 0.565 221 G N -0.190 108.609 108.800 -0.002 0.000 2.466 221 G HA2 -0.058 3.909 3.960 0.011 0.000 0.316 221 G HA3 -0.058 3.909 3.960 0.011 0.000 0.316 221 G C -1.388 173.499 174.900 -0.021 0.000 1.270 221 G CA -1.006 44.096 45.100 0.003 0.000 0.982 221 G HN -0.112 nan 8.290 nan 0.000 0.506 222 V N 1.143 121.060 119.914 0.005 0.000 2.406 222 V HA 0.600 4.727 4.120 0.011 0.000 0.272 222 V C 0.384 176.485 176.094 0.012 0.000 1.043 222 V CA 0.498 62.801 62.300 0.006 0.000 0.915 222 V CB 1.180 33.021 31.823 0.030 0.000 0.988 222 V HN 1.022 nan 8.190 nan 0.000 0.466 223 E N 3.840 124.040 120.200 -0.000 0.000 2.212 223 E HA 0.438 4.794 4.350 0.011 0.000 0.268 223 E C -0.639 175.959 176.600 -0.004 0.000 0.902 223 E CA -0.678 55.721 56.400 -0.002 0.000 0.779 223 E CB 1.795 31.484 29.700 -0.019 0.000 1.172 223 E HN 0.718 nan 8.360 nan 0.000 0.409 224 E N 4.810 125.012 120.200 0.004 0.000 2.115 224 E HA 0.284 4.640 4.350 0.011 0.000 0.282 224 E C -0.943 175.643 176.600 -0.023 0.000 0.987 224 E CA -0.534 55.865 56.400 -0.003 0.000 0.797 224 E CB 0.603 30.323 29.700 0.035 0.000 1.086 224 E HN 0.538 nan 8.360 nan 0.000 0.397 225 L N 5.442 126.638 121.223 -0.045 0.000 2.309 225 L HA 0.477 4.823 4.340 0.011 0.000 0.282 225 L C -0.239 176.597 176.870 -0.057 0.000 1.036 225 L CA -0.777 54.034 54.840 -0.050 0.000 0.806 225 L CB 0.993 43.017 42.059 -0.058 0.000 1.220 225 L HN 0.497 nan 8.230 nan 0.000 0.429 226 L N 2.576 123.773 121.223 -0.044 0.000 2.303 226 L HA 0.623 4.969 4.340 0.011 0.000 0.266 226 L C -2.069 174.777 176.870 -0.040 0.000 1.011 226 L CA -1.785 53.030 54.840 -0.042 0.000 0.818 226 L CB 1.566 43.610 42.059 -0.024 0.000 1.326 226 L HN 0.378 nan 8.230 nan 0.000 0.435 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 227 P CB 0.000 31.687 31.700 -0.022 0.000 0.726