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 2o8v_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKLDLNALNE LPKVDRILAL AETNAELEKL DAEGRVAWAL DNLPGEYVLS DATA SEQUENCE SSFGIQAAVS LHLVNQIRPD IPVILTDTGY LFPETYRFID ELTDKLKLNL DATA SEQUENCE KVYRATESAA WQEARYGKLW EQGVEGIEKY NDINKVEPMN RALKELNAQT DATA SEQUENCE WFAGLRREQS GSRANLPVLA IQRGVFKVLP IIDWDNRTIY QYLQKHGLKY DATA SEQUENCE HPLWDEGYLS VGDTHTTRKX XXXXXXXXXX XXXLKRECGL HEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 K N 2.989 123.366 120.400 -0.039 0.000 2.437 3 K HA 0.219 4.538 4.320 -0.001 0.000 0.277 3 K C -0.119 176.462 176.600 -0.032 0.000 1.073 3 K CA 0.145 56.392 56.287 -0.066 0.000 1.105 3 K CB -0.033 32.432 32.500 -0.059 0.000 0.881 3 K HN 0.410 nan 8.250 nan 0.000 0.475 4 L N 2.718 123.909 121.223 -0.054 0.000 2.667 4 L HA -0.152 4.187 4.340 -0.001 0.000 0.296 4 L C 0.511 177.455 176.870 0.123 0.000 1.252 4 L CA 0.514 55.371 54.840 0.027 0.000 0.891 4 L CB -0.158 41.871 42.059 -0.049 0.000 1.141 4 L HN 0.606 nan 8.230 nan 0.000 0.501 5 D N 2.540 123.030 120.400 0.150 0.000 2.349 5 D HA 0.232 4.872 4.640 -0.001 0.000 0.232 5 D C 0.286 176.676 176.300 0.150 0.000 1.071 5 D CA -0.458 53.621 54.000 0.131 0.000 0.832 5 D CB 1.776 42.618 40.800 0.070 0.000 1.086 5 D HN 0.292 nan 8.370 nan 0.000 0.504 6 L N 4.202 125.496 121.223 0.118 0.000 2.375 6 L HA 0.195 4.535 4.340 -0.001 0.000 0.215 6 L C 0.975 177.810 176.870 -0.059 0.000 1.108 6 L CA 1.145 55.957 54.840 -0.047 0.000 0.830 6 L CB -0.374 41.536 42.059 -0.248 0.000 0.959 6 L HN 0.275 nan 8.230 nan 0.000 0.457 7 N N -0.162 118.527 118.700 -0.020 0.000 2.573 7 N HA 0.006 4.746 4.740 -0.001 0.000 0.187 7 N C 1.437 176.939 175.510 -0.013 0.000 1.107 7 N CA 0.955 53.991 53.050 -0.023 0.000 0.918 7 N CB -0.000 38.480 38.487 -0.011 0.000 0.966 7 N HN 0.478 nan 8.380 nan 0.000 0.448 8 A N -0.749 122.071 122.820 -0.001 0.000 2.127 8 A HA 0.245 4.565 4.320 -0.001 0.000 0.204 8 A C 1.628 179.214 177.584 0.003 0.000 1.243 8 A CA -0.001 52.040 52.037 0.006 0.000 0.887 8 A CB 0.052 19.065 19.000 0.022 0.000 0.933 8 A HN 0.085 nan 8.150 nan 0.000 0.479 9 L N 0.712 121.934 121.223 -0.002 0.000 2.156 9 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 9 L C 1.548 178.393 176.870 -0.041 0.000 1.095 9 L CA 1.242 56.075 54.840 -0.011 0.000 0.770 9 L CB -0.501 41.548 42.059 -0.018 0.000 0.914 9 L HN 0.332 nan 8.230 nan 0.000 0.439 10 N N -0.423 118.242 118.700 -0.059 0.000 2.467 10 N HA -0.063 4.676 4.740 -0.001 0.000 0.184 10 N C 0.665 176.155 175.510 -0.035 0.000 1.106 10 N CA 0.405 53.419 53.050 -0.059 0.000 0.892 10 N CB 0.191 38.635 38.487 -0.072 0.000 0.969 10 N HN 0.312 nan 8.380 nan 0.000 0.454 11 E N 0.608 120.794 120.200 -0.024 0.000 2.370 11 E HA 0.242 4.592 4.350 -0.001 0.000 0.194 11 E C -0.120 176.475 176.600 -0.009 0.000 1.057 11 E CA -0.043 56.348 56.400 -0.014 0.000 1.011 11 E CB 0.375 30.069 29.700 -0.009 0.000 1.132 11 E HN 0.299 nan 8.360 nan 0.000 0.450 12 L N 0.645 121.861 121.223 -0.011 0.000 2.422 12 L HA 0.426 4.766 4.340 -0.001 0.000 0.264 12 L C -2.374 174.491 176.870 -0.009 0.000 0.984 12 L CA -2.175 52.662 54.840 -0.005 0.000 0.819 12 L CB 2.253 44.313 42.059 0.001 0.000 1.330 12 L HN -0.186 nan 8.230 nan 0.000 0.410 13 P HA 0.054 nan 4.420 nan 0.000 0.272 13 P C 0.062 177.358 177.300 -0.006 0.000 1.254 13 P CA -0.441 62.655 63.100 -0.006 0.000 0.795 13 P CB 0.700 32.398 31.700 -0.003 0.000 1.022 14 K N 0.668 121.063 120.400 -0.007 0.000 2.209 14 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 14 K C 1.529 178.126 176.600 -0.004 0.000 1.048 14 K CA 1.369 57.651 56.287 -0.007 0.000 0.940 14 K CB -1.038 31.457 32.500 -0.008 0.000 0.729 14 K HN 0.171 nan 8.250 nan 0.000 0.451 15 V N 0.384 120.297 119.914 -0.002 0.000 2.599 15 V HA -0.100 4.019 4.120 -0.001 0.000 0.245 15 V C 1.083 177.179 176.094 0.003 0.000 1.046 15 V CA 1.753 64.054 62.300 0.000 0.000 1.065 15 V CB -0.189 31.634 31.823 0.000 0.000 0.703 15 V HN 0.318 nan 8.190 nan 0.000 0.464 16 D N -0.253 120.150 120.400 0.004 0.000 2.219 16 D HA -0.142 4.498 4.640 -0.001 0.000 0.205 16 D C 2.175 178.483 176.300 0.013 0.000 0.970 16 D CA 0.992 54.997 54.000 0.008 0.000 0.851 16 D CB -0.119 40.685 40.800 0.008 0.000 0.943 16 D HN 0.405 nan 8.370 nan 0.000 0.488 17 R N 0.629 121.136 120.500 0.010 0.000 2.061 17 R HA -0.030 4.309 4.340 -0.001 0.000 0.230 17 R C 2.434 178.747 176.300 0.021 0.000 1.140 17 R CA 0.706 56.815 56.100 0.016 0.000 0.940 17 R CB -0.465 29.837 30.300 0.003 0.000 0.839 17 R HN 0.123 nan 8.270 nan 0.000 0.429 18 I N 0.843 121.419 120.570 0.011 0.000 2.567 18 I HA -0.233 3.936 4.170 -0.001 0.000 0.257 18 I C 1.709 177.832 176.117 0.009 0.000 1.184 18 I CA 0.930 62.235 61.300 0.008 0.000 1.451 18 I CB 0.173 38.173 38.000 0.001 0.000 1.089 18 I HN 0.316 nan 8.210 nan 0.000 0.441 19 L N -0.036 121.194 121.223 0.010 0.000 2.102 19 L HA -0.031 4.309 4.340 -0.001 0.000 0.202 19 L C 2.739 179.618 176.870 0.015 0.000 1.076 19 L CA 1.046 55.891 54.840 0.009 0.000 0.761 19 L CB -0.621 41.443 42.059 0.008 0.000 0.921 19 L HN 0.224 nan 8.230 nan 0.000 0.444 20 A N -0.009 122.825 122.820 0.024 0.000 1.877 20 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 20 A C 2.035 179.644 177.584 0.042 0.000 1.186 20 A CA 1.442 53.499 52.037 0.034 0.000 0.620 20 A CB -0.576 18.449 19.000 0.042 0.000 0.822 20 A HN 0.277 nan 8.150 nan 0.000 0.443 21 L N -0.356 120.896 121.223 0.048 0.000 2.291 21 L HA -0.018 4.322 4.340 -0.001 0.000 0.214 21 L C 2.865 179.745 176.870 0.018 0.000 1.120 21 L CA 1.386 56.259 54.840 0.055 0.000 0.799 21 L CB -0.825 41.278 42.059 0.073 0.000 0.925 21 L HN 0.389 nan 8.230 nan 0.000 0.446 22 A N -0.491 122.334 122.820 0.008 0.000 1.940 22 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 22 A C 2.243 179.815 177.584 -0.019 0.000 1.176 22 A CA 1.714 53.746 52.037 -0.009 0.000 0.631 22 A CB -0.417 18.580 19.000 -0.006 0.000 0.814 22 A HN 0.521 nan 8.150 nan 0.000 0.446 23 E N -0.975 119.221 120.200 -0.007 0.000 2.150 23 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 23 E C 1.897 178.480 176.600 -0.027 0.000 0.985 23 E CA 1.486 57.880 56.400 -0.010 0.000 0.814 23 E CB -0.236 29.468 29.700 0.007 0.000 0.752 23 E HN 0.643 nan 8.360 nan 0.000 0.466 24 T N 0.976 115.513 114.554 -0.028 0.000 2.894 24 T HA -0.027 4.322 4.350 -0.001 0.000 0.258 24 T C 1.631 176.220 174.700 -0.186 0.000 1.043 24 T CA 0.440 62.493 62.100 -0.077 0.000 1.141 24 T CB -0.083 68.780 68.868 -0.008 0.000 0.873 24 T HN 0.088 nan 8.240 nan 0.000 0.449 25 N N 1.582 120.202 118.700 -0.133 0.000 2.223 25 N HA -0.020 4.719 4.740 -0.001 0.000 0.185 25 N C 2.136 177.565 175.510 -0.135 0.000 1.016 25 N CA 1.151 54.111 53.050 -0.149 0.000 0.863 25 N CB -0.297 38.139 38.487 -0.086 0.000 0.983 25 N HN 0.388 nan 8.380 nan 0.000 0.429 26 A N 0.829 123.590 122.820 -0.098 0.000 2.024 26 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 26 A C 2.169 179.693 177.584 -0.099 0.000 1.164 26 A CA 1.535 53.526 52.037 -0.077 0.000 0.643 26 A CB -0.288 18.681 19.000 -0.052 0.000 0.806 26 A HN 0.206 nan 8.150 nan 0.000 0.451 27 E N -0.060 120.054 120.200 -0.143 0.000 2.122 27 E HA 0.051 4.401 4.350 -0.001 0.000 0.190 27 E C 1.788 178.249 176.600 -0.233 0.000 0.977 27 E CA 0.607 56.905 56.400 -0.169 0.000 0.820 27 E CB -0.306 29.282 29.700 -0.185 0.000 0.770 27 E HN 0.574 nan 8.360 nan 0.000 0.462 28 L N 0.483 121.511 121.223 -0.324 0.000 2.275 28 L HA -0.075 4.264 4.340 -0.001 0.000 0.215 28 L C 2.039 178.807 176.870 -0.169 0.000 1.119 28 L CA 0.913 55.553 54.840 -0.334 0.000 0.790 28 L CB -0.240 41.576 42.059 -0.405 0.000 0.919 28 L HN 0.129 nan 8.230 nan 0.000 0.443 29 E N 0.730 120.854 120.200 -0.127 0.000 2.268 29 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 29 E C 1.899 178.472 176.600 -0.045 0.000 0.995 29 E CA 1.033 57.392 56.400 -0.068 0.000 0.836 29 E CB 0.156 29.822 29.700 -0.057 0.000 0.763 29 E HN 0.346 nan 8.360 nan 0.000 0.491 30 K N -0.735 119.630 120.400 -0.059 0.000 2.314 30 K HA 0.140 4.459 4.320 -0.001 0.000 0.198 30 K C 0.331 176.916 176.600 -0.025 0.000 1.045 30 K CA 0.047 56.311 56.287 -0.038 0.000 0.988 30 K CB 0.387 32.862 32.500 -0.041 0.000 0.783 30 K HN 0.088 nan 8.250 nan 0.000 0.484 31 L N 2.350 123.551 121.223 -0.037 0.000 2.439 31 L HA 0.086 4.425 4.340 -0.001 0.000 0.259 31 L C 0.501 177.392 176.870 0.035 0.000 1.129 31 L CA -0.802 54.033 54.840 -0.008 0.000 0.803 31 L CB 0.455 42.496 42.059 -0.031 0.000 1.161 31 L HN 0.208 nan 8.230 nan 0.000 0.462 32 D N 0.785 121.226 120.400 0.069 0.000 2.423 32 D HA 0.157 4.797 4.640 -0.001 0.000 0.255 32 D C 0.768 177.163 176.300 0.158 0.000 1.174 32 D CA -0.208 53.876 54.000 0.139 0.000 1.008 32 D CB 1.318 42.202 40.800 0.139 0.000 1.101 32 D HN 0.541 nan 8.370 nan 0.000 0.516 33 A N 0.639 123.616 122.820 0.260 0.000 1.917 33 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 33 A C 1.955 179.570 177.584 0.052 0.000 1.182 33 A CA 1.998 54.099 52.037 0.107 0.000 0.633 33 A CB -0.791 18.194 19.000 -0.025 0.000 0.819 33 A HN 0.666 nan 8.150 nan 0.000 0.448 34 E N -0.580 119.676 120.200 0.093 0.000 2.106 34 E HA 0.016 4.365 4.350 -0.001 0.000 0.192 34 E C 2.115 178.751 176.600 0.059 0.000 0.984 34 E CA 0.998 57.429 56.400 0.051 0.000 0.806 34 E CB -0.536 29.207 29.700 0.073 0.000 0.750 34 E HN 0.561 nan 8.360 nan 0.000 0.458 35 G N 0.550 109.398 108.800 0.081 0.000 2.408 35 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 35 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 35 G C 1.498 176.479 174.900 0.135 0.000 1.150 35 G CA 0.444 45.600 45.100 0.093 0.000 0.776 35 G HN 0.104 nan 8.290 nan 0.000 0.542 36 R N -0.232 120.334 120.500 0.110 0.000 2.075 36 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 36 R C 2.643 179.102 176.300 0.266 0.000 1.126 36 R CA 1.034 57.221 56.100 0.144 0.000 0.963 36 R CB -0.485 29.855 30.300 0.066 0.000 0.858 36 R HN 0.273 nan 8.270 nan 0.000 0.435 37 V N 1.125 121.152 119.914 0.188 0.000 2.295 37 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 37 V C 2.449 178.627 176.094 0.140 0.000 1.049 37 V CA 1.995 64.406 62.300 0.185 0.000 1.024 37 V CB -0.761 31.003 31.823 -0.098 0.000 0.648 37 V HN 0.406 nan 8.190 nan 0.000 0.447 38 A N -0.850 122.024 122.820 0.090 0.000 1.902 38 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 38 A C 1.982 179.632 177.584 0.109 0.000 1.181 38 A CA 2.058 54.129 52.037 0.056 0.000 0.623 38 A CB -0.980 18.051 19.000 0.052 0.000 0.818 38 A HN 0.742 nan 8.150 nan 0.000 0.443 39 W N 0.610 121.915 121.300 0.008 0.000 2.358 39 W HA -0.120 4.539 4.660 -0.001 0.000 0.303 39 W C 2.402 178.928 176.519 0.012 0.000 1.208 39 W CA 2.271 59.618 57.345 0.003 0.000 1.274 39 W CB -0.127 29.334 29.460 0.002 0.000 1.138 39 W HN 0.349 nan 8.180 nan 0.000 0.515 40 A N 0.126 123.148 122.820 0.338 0.000 1.933 40 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 40 A C 1.945 179.569 177.584 0.067 0.000 1.175 40 A CA 1.521 53.683 52.037 0.209 0.000 0.628 40 A CB -1.041 18.215 19.000 0.428 0.000 0.814 40 A HN 0.319 nan 8.150 nan 0.000 0.444 41 L N -0.409 120.809 121.223 -0.008 0.000 2.021 41 L HA -0.149 4.191 4.340 -0.001 0.000 0.215 41 L C 0.236 176.962 176.870 -0.240 0.000 1.074 41 L CA 2.017 56.681 54.840 -0.292 0.000 0.760 41 L CB -0.952 40.956 42.059 -0.253 0.000 0.889 41 L HN 0.375 nan 8.230 nan 0.000 0.433 42 D N -1.507 118.773 120.400 -0.200 0.000 2.517 42 D HA 0.222 4.861 4.640 -0.001 0.000 0.263 42 D C 0.362 176.469 176.300 -0.321 0.000 1.233 42 D CA 0.038 53.930 54.000 -0.180 0.000 0.849 42 D CB 0.215 40.941 40.800 -0.124 0.000 1.261 42 D HN 0.038 nan 8.370 nan 0.000 0.516 43 N N 0.756 119.195 118.700 -0.435 0.000 1.863 43 N HA 0.056 4.795 4.740 -0.001 0.000 0.241 43 N C -0.766 174.433 175.510 -0.518 0.000 1.395 43 N CA 0.017 52.686 53.050 -0.636 0.000 0.765 43 N CB 1.063 38.704 38.487 -1.410 0.000 1.120 43 N HN 0.187 nan 8.380 nan 0.000 0.510 44 L N 2.080 123.075 121.223 -0.379 0.000 2.313 44 L HA 0.643 4.982 4.340 -0.001 0.000 0.268 44 L C -1.842 174.996 176.870 -0.054 0.000 1.010 44 L CA -1.641 53.019 54.840 -0.300 0.000 0.814 44 L CB 1.477 43.351 42.059 -0.309 0.000 1.304 44 L HN -0.073 nan 8.230 nan 0.000 0.441 45 P HA 0.213 nan 4.420 nan 0.000 0.317 45 P C -0.284 176.869 177.300 -0.246 0.000 1.307 45 P CA -0.504 62.571 63.100 -0.041 0.000 0.749 45 P CB 0.281 31.994 31.700 0.022 0.000 1.377 46 G N -0.277 108.418 108.800 -0.175 0.000 2.497 46 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.228 46 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.228 46 G C -0.232 174.418 174.900 -0.416 0.000 1.190 46 G CA 0.400 45.360 45.100 -0.235 0.000 0.857 46 G HN 0.617 nan 8.290 nan 0.000 0.526 47 E N -0.823 119.191 120.200 -0.309 0.000 3.487 47 E HA -0.198 4.152 4.350 -0.001 0.000 0.335 47 E C -0.908 175.532 176.600 -0.268 0.000 1.700 47 E CA 1.103 57.397 56.400 -0.177 0.000 1.219 47 E CB -0.839 28.827 29.700 -0.057 0.000 0.671 47 E HN 0.532 nan 8.360 nan 0.000 0.348 48 Y N 2.259 122.661 120.300 0.171 0.000 2.342 48 Y HA 0.476 5.025 4.550 -0.001 0.000 0.338 48 Y C 0.749 176.829 175.900 0.300 0.000 0.965 48 Y CA -0.993 57.290 58.100 0.304 0.000 1.159 48 Y CB 1.030 39.765 38.460 0.459 0.000 1.157 48 Y HN 0.288 nan 8.280 nan 0.000 0.486 49 V N 2.060 122.230 119.914 0.427 0.000 2.881 49 V HA 0.698 4.818 4.120 -0.001 0.000 0.316 49 V C -1.098 175.293 176.094 0.495 0.000 1.070 49 V CA -1.165 61.332 62.300 0.329 0.000 0.976 49 V CB 2.144 34.036 31.823 0.114 0.000 1.038 49 V HN 0.596 nan 8.190 nan 0.000 0.446 50 L N 3.918 125.348 121.223 0.345 0.000 2.401 50 L HA 0.633 4.972 4.340 -0.001 0.000 0.263 50 L C 0.283 177.319 176.870 0.277 0.000 1.004 50 L CA 0.014 55.063 54.840 0.348 0.000 0.881 50 L CB 1.208 43.372 42.059 0.174 0.000 1.219 50 L HN 1.043 nan 8.230 nan 0.000 0.441 51 S N 2.452 118.392 115.700 0.401 0.000 2.513 51 S HA 0.730 5.199 4.470 -0.001 0.000 0.276 51 S C 0.012 174.758 174.600 0.244 0.000 1.254 51 S CA -0.422 57.959 58.200 0.301 0.000 1.053 51 S CB 1.327 64.721 63.200 0.322 0.000 0.958 51 S HN 0.682 nan 8.310 nan 0.000 0.491 52 S N 1.284 117.080 115.700 0.160 0.000 2.599 52 S HA 0.613 5.082 4.470 -0.001 0.000 0.294 52 S C 0.787 175.486 174.600 0.166 0.000 1.094 52 S CA -0.217 57.987 58.200 0.008 0.000 0.931 52 S CB 1.600 64.545 63.200 -0.424 0.000 1.093 52 S HN 1.017 nan 8.310 nan 0.000 0.488 53 S N 1.711 117.490 115.700 0.131 0.000 2.502 53 S HA 0.285 4.754 4.470 -0.001 0.000 0.215 53 S C 0.153 175.002 174.600 0.416 0.000 1.009 53 S CA -0.119 58.234 58.200 0.255 0.000 0.908 53 S CB -0.687 62.609 63.200 0.161 0.000 0.801 53 S HN 0.866 nan 8.310 nan 0.000 0.505 54 F N 1.299 121.368 119.950 0.198 0.000 2.905 54 F HA -0.097 4.430 4.527 -0.001 0.000 0.311 54 F C 1.123 177.154 175.800 0.385 0.000 1.005 54 F CA 0.245 58.447 58.000 0.337 0.000 1.029 54 F CB -1.613 37.567 39.000 0.300 0.000 1.151 54 F HN 0.461 nan 8.300 nan 0.000 0.805 55 G N 0.155 109.143 108.800 0.313 0.000 2.945 55 G HA2 0.496 4.456 3.960 -0.001 0.000 0.156 55 G HA3 0.496 4.456 3.960 -0.001 0.000 0.156 55 G C 1.050 175.974 174.900 0.040 0.000 1.375 55 G CA -0.093 45.066 45.100 0.098 0.000 1.039 55 G HN 0.097 nan 8.290 nan 0.000 0.586 56 I N 0.841 121.355 120.570 -0.093 0.000 2.454 56 I HA -0.084 4.085 4.170 -0.001 0.000 0.254 56 I C 1.973 178.111 176.117 0.035 0.000 1.156 56 I CA 1.411 62.639 61.300 -0.119 0.000 1.433 56 I CB -0.891 36.894 38.000 -0.359 0.000 1.082 56 I HN 0.656 nan 8.210 nan 0.000 0.432 57 Q N -0.567 119.263 119.800 0.049 0.000 2.106 57 Q HA 0.492 4.831 4.340 -0.001 0.000 0.273 57 Q C 1.144 177.177 176.000 0.055 0.000 0.853 57 Q CA 0.261 56.111 55.803 0.079 0.000 1.118 57 Q CB 0.296 29.050 28.738 0.027 0.000 1.240 57 Q HN 0.127 nan 8.270 nan 0.000 0.445 58 A N 1.257 124.150 122.820 0.122 0.000 1.930 58 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 58 A C 2.344 179.908 177.584 -0.033 0.000 1.175 58 A CA 1.541 53.572 52.037 -0.011 0.000 0.627 58 A CB -0.565 18.390 19.000 -0.074 0.000 0.815 58 A HN 0.604 nan 8.150 nan 0.000 0.443 59 A N -0.322 122.568 122.820 0.118 0.000 1.986 59 A HA -0.054 4.265 4.320 -0.001 0.000 0.220 59 A C 2.181 179.814 177.584 0.083 0.000 1.171 59 A CA 1.977 54.068 52.037 0.089 0.000 0.640 59 A CB -0.873 18.234 19.000 0.178 0.000 0.811 59 A HN 0.390 nan 8.150 nan 0.000 0.451 60 V N 0.655 120.575 119.914 0.009 0.000 2.221 60 V HA -0.249 3.871 4.120 -0.001 0.000 0.242 60 V C 2.982 178.891 176.094 -0.309 0.000 1.041 60 V CA 2.409 64.607 62.300 -0.171 0.000 0.995 60 V CB -1.329 30.300 31.823 -0.322 0.000 0.635 60 V HN 0.791 nan 8.190 nan 0.000 0.448 61 S N 0.536 116.050 115.700 -0.310 0.000 2.370 61 S HA -0.201 4.268 4.470 -0.001 0.000 0.226 61 S C 2.013 176.495 174.600 -0.197 0.000 1.033 61 S CA 1.822 59.844 58.200 -0.296 0.000 1.011 61 S CB -0.877 62.181 63.200 -0.238 0.000 0.852 61 S HN 0.450 nan 8.310 nan 0.000 0.457 62 L N 1.013 122.150 121.223 -0.144 0.000 1.970 62 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 62 L C 3.008 179.864 176.870 -0.023 0.000 1.071 62 L CA 2.230 57.011 54.840 -0.098 0.000 0.751 62 L CB -0.976 41.008 42.059 -0.124 0.000 0.889 62 L HN 0.534 nan 8.230 nan 0.000 0.432 63 H N 0.170 119.190 119.070 -0.084 0.000 2.319 63 H HA -0.229 4.326 4.556 -0.001 0.000 0.299 63 H C 2.420 177.705 175.328 -0.071 0.000 1.092 63 H CA 1.891 57.905 56.048 -0.057 0.000 1.302 63 H CB 0.175 29.937 29.762 0.001 0.000 1.373 63 H HN 0.254 nan 8.280 nan 0.000 0.497 64 L N 0.527 121.637 121.223 -0.188 0.000 1.970 64 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 64 L C 2.542 179.267 176.870 -0.243 0.000 1.071 64 L CA 1.522 56.208 54.840 -0.257 0.000 0.751 64 L CB -0.373 41.508 42.059 -0.297 0.000 0.889 64 L HN 0.143 nan 8.230 nan 0.000 0.432 65 V N 0.191 119.962 119.914 -0.238 0.000 2.407 65 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 65 V C 2.246 178.213 176.094 -0.212 0.000 1.055 65 V CA 2.036 64.172 62.300 -0.274 0.000 1.049 65 V CB -1.034 30.602 31.823 -0.311 0.000 0.662 65 V HN 0.570 nan 8.190 nan 0.000 0.455 66 N N 0.075 118.692 118.700 -0.138 0.000 2.188 66 N HA -0.204 4.535 4.740 -0.001 0.000 0.184 66 N C 1.954 177.415 175.510 -0.081 0.000 1.018 66 N CA 1.570 54.572 53.050 -0.080 0.000 0.858 66 N CB -0.200 38.278 38.487 -0.016 0.000 0.989 66 N HN 0.570 nan 8.380 nan 0.000 0.426 67 Q N -0.035 119.695 119.800 -0.117 0.000 2.079 67 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 67 Q C 1.959 177.893 176.000 -0.111 0.000 0.974 67 Q CA 1.232 56.966 55.803 -0.116 0.000 0.840 67 Q CB -0.063 28.540 28.738 -0.224 0.000 0.898 67 Q HN 0.494 nan 8.270 nan 0.000 0.430 68 I N -0.013 120.470 120.570 -0.144 0.000 2.179 68 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 68 I C 1.550 177.587 176.117 -0.133 0.000 1.088 68 I CA 1.004 62.221 61.300 -0.139 0.000 1.357 68 I CB 0.023 37.915 38.000 -0.179 0.000 1.051 68 I HN 0.045 nan 8.210 nan 0.000 0.409 69 R N 1.332 121.744 120.500 -0.146 0.000 2.412 69 R HA 0.331 4.670 4.340 -0.001 0.000 0.304 69 R C -2.664 173.592 176.300 -0.074 0.000 1.066 69 R CA -1.845 54.183 56.100 -0.120 0.000 0.923 69 R CB 1.367 31.570 30.300 -0.162 0.000 1.156 69 R HN -0.140 nan 8.270 nan 0.000 0.513 70 P HA 0.021 nan 4.420 nan 0.000 0.266 70 P C -0.893 176.403 177.300 -0.006 0.000 1.195 70 P CA 0.422 63.509 63.100 -0.021 0.000 0.768 70 P CB 0.446 32.137 31.700 -0.015 0.000 0.838 71 D N 0.034 120.438 120.400 0.006 0.000 2.686 71 D HA -0.201 4.438 4.640 -0.001 0.000 0.235 71 D C -0.130 176.189 176.300 0.032 0.000 1.160 71 D CA 0.586 54.598 54.000 0.021 0.000 0.645 71 D CB -1.091 39.721 40.800 0.020 0.000 1.039 71 D HN 0.304 nan 8.370 nan 0.000 0.423 72 I N -0.203 120.385 120.570 0.030 0.000 2.428 72 I HA 0.291 4.461 4.170 -0.001 0.000 0.289 72 I C -1.992 174.174 176.117 0.082 0.000 1.019 72 I CA -2.458 58.873 61.300 0.052 0.000 1.351 72 I CB 1.104 39.115 38.000 0.017 0.000 1.412 72 I HN -0.203 nan 8.210 nan 0.000 0.513 73 P HA -0.016 nan 4.420 nan 0.000 0.257 73 P C -0.909 176.474 177.300 0.138 0.000 1.227 73 P CA 0.119 63.290 63.100 0.119 0.000 0.981 73 P CB -0.070 31.702 31.700 0.121 0.000 1.044 74 V N 6.438 126.438 119.914 0.144 0.000 2.389 74 V HA 0.158 4.277 4.120 -0.001 0.000 0.264 74 V C 0.777 177.001 176.094 0.217 0.000 1.049 74 V CA -0.258 62.149 62.300 0.178 0.000 0.932 74 V CB 0.247 32.190 31.823 0.200 0.000 1.011 74 V HN 0.382 nan 8.190 nan 0.000 0.475 75 I N 6.318 127.008 120.570 0.200 0.000 2.352 75 I HA 0.261 4.430 4.170 -0.001 0.000 0.290 75 I C -0.305 175.975 176.117 0.271 0.000 1.036 75 I CA -0.223 61.200 61.300 0.205 0.000 1.336 75 I CB 1.114 39.138 38.000 0.041 0.000 1.407 75 I HN 0.415 nan 8.210 nan 0.000 0.497 76 L N 7.712 129.111 121.223 0.293 0.000 2.353 76 L HA 0.343 4.682 4.340 -0.001 0.000 0.270 76 L C 0.325 177.327 176.870 0.221 0.000 1.003 76 L CA -0.147 54.865 54.840 0.286 0.000 0.862 76 L CB 1.215 43.385 42.059 0.184 0.000 1.221 76 L HN 0.605 nan 8.230 nan 0.000 0.430 77 T N -0.043 114.630 114.554 0.198 0.000 2.987 77 T HA 0.177 4.527 4.350 -0.001 0.000 0.288 77 T C 0.114 174.899 174.700 0.143 0.000 0.981 77 T CA -0.561 61.635 62.100 0.161 0.000 1.031 77 T CB -0.369 68.558 68.868 0.099 0.000 0.976 77 T HN 0.594 nan 8.240 nan 0.000 0.612 78 D N 3.540 124.024 120.400 0.140 0.000 2.342 78 D HA 0.069 4.709 4.640 -0.001 0.000 0.260 78 D C 1.655 178.034 176.300 0.131 0.000 1.278 78 D CA 0.065 54.156 54.000 0.152 0.000 0.910 78 D CB 0.945 41.840 40.800 0.157 0.000 1.079 78 D HN 0.611 nan 8.370 nan 0.000 0.496 79 T N 1.187 115.831 114.554 0.150 0.000 2.867 79 T HA 0.073 4.423 4.350 -0.001 0.000 0.268 79 T C 1.643 176.455 174.700 0.187 0.000 1.057 79 T CA 0.891 63.086 62.100 0.158 0.000 1.136 79 T CB -0.118 68.888 68.868 0.231 0.000 0.874 79 T HN 0.643 nan 8.240 nan 0.000 0.466 80 G N 0.404 109.298 108.800 0.156 0.000 2.278 80 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.210 80 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.210 80 G C 0.219 175.022 174.900 -0.161 0.000 1.000 80 G CA -0.054 45.007 45.100 -0.065 0.000 0.635 80 G HN 0.591 nan 8.290 nan 0.000 0.495 81 Y N 0.672 121.068 120.300 0.159 0.000 2.669 81 Y HA 0.714 5.263 4.550 -0.001 0.000 0.302 81 Y C 0.843 176.756 175.900 0.021 0.000 1.000 81 Y CA -0.946 57.219 58.100 0.107 0.000 1.222 81 Y CB 0.132 38.657 38.460 0.109 0.000 1.209 81 Y HN 0.168 nan 8.280 nan 0.000 0.571 82 L N 0.173 121.476 121.223 0.133 0.000 2.472 82 L HA 0.225 4.564 4.340 -0.001 0.000 0.260 82 L C 0.083 176.838 176.870 -0.193 0.000 1.209 82 L CA -0.036 54.714 54.840 -0.150 0.000 0.817 82 L CB 0.217 41.952 42.059 -0.539 0.000 1.106 82 L HN 0.128 nan 8.230 nan 0.000 0.479 83 F N 2.550 122.397 119.950 -0.173 0.000 2.572 83 F HA 0.094 4.621 4.527 -0.001 0.000 0.370 83 F C -1.148 174.621 175.800 -0.052 0.000 1.103 83 F CA -0.675 57.267 58.000 -0.096 0.000 1.286 83 F CB 0.050 38.968 39.000 -0.136 0.000 1.105 83 F HN 0.488 nan 8.300 nan 0.000 0.583 84 P HA -0.235 nan 4.420 nan 0.000 0.216 84 P C 1.289 178.747 177.300 0.263 0.000 1.153 84 P CA 1.756 65.042 63.100 0.310 0.000 0.858 84 P CB 0.046 31.877 31.700 0.218 0.000 0.789 85 E N -1.202 119.124 120.200 0.210 0.000 2.338 85 E HA -0.097 4.252 4.350 -0.001 0.000 0.197 85 E C 1.418 178.099 176.600 0.136 0.000 1.007 85 E CA 1.274 57.761 56.400 0.145 0.000 0.849 85 E CB -1.612 28.143 29.700 0.091 0.000 0.774 85 E HN 0.237 nan 8.360 nan 0.000 0.506 86 T N 0.735 115.414 114.554 0.208 0.000 2.851 86 T HA -0.071 4.279 4.350 -0.001 0.000 0.262 86 T C 1.438 176.250 174.700 0.187 0.000 1.043 86 T CA 1.037 63.307 62.100 0.283 0.000 1.140 86 T CB -0.363 68.634 68.868 0.216 0.000 0.872 86 T HN 0.158 nan 8.240 nan 0.000 0.446 87 Y N 1.760 122.164 120.300 0.173 0.000 2.145 87 Y HA -0.039 4.510 4.550 -0.001 0.000 0.286 87 Y C 2.635 178.563 175.900 0.046 0.000 1.145 87 Y CA 0.828 58.967 58.100 0.065 0.000 1.148 87 Y CB -0.408 38.076 38.460 0.040 0.000 0.981 87 Y HN 0.055 nan 8.280 nan 0.000 0.507 88 R N -1.216 119.431 120.500 0.245 0.000 2.152 88 R HA -0.176 4.163 4.340 -0.001 0.000 0.232 88 R C 2.066 178.454 176.300 0.146 0.000 1.117 88 R CA 1.417 57.609 56.100 0.152 0.000 0.981 88 R CB -0.599 29.780 30.300 0.132 0.000 0.870 88 R HN 0.332 nan 8.270 nan 0.000 0.451 89 F N 1.184 121.136 119.950 0.004 0.000 2.259 89 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 89 F C 1.743 177.587 175.800 0.073 0.000 1.088 89 F CA 0.958 58.947 58.000 -0.018 0.000 1.358 89 F CB -0.019 38.888 39.000 -0.154 0.000 1.040 89 F HN -0.155 nan 8.300 nan 0.000 0.505 90 I N 0.196 120.744 120.570 -0.036 0.000 2.193 90 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 90 I C 1.770 177.791 176.117 -0.159 0.000 1.084 90 I CA 1.557 62.709 61.300 -0.246 0.000 1.365 90 I CB -0.665 37.056 38.000 -0.465 0.000 1.064 90 I HN -0.056 nan 8.210 nan 0.000 0.410 91 D N 0.491 120.846 120.400 -0.075 0.000 2.263 91 D HA -0.204 4.435 4.640 -0.001 0.000 0.208 91 D C 1.977 178.253 176.300 -0.039 0.000 0.971 91 D CA 0.901 54.874 54.000 -0.045 0.000 0.867 91 D CB -0.108 40.686 40.800 -0.010 0.000 0.929 91 D HN 0.415 nan 8.370 nan 0.000 0.492 92 E N -0.136 120.035 120.200 -0.048 0.000 2.086 92 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 92 E C 1.957 178.507 176.600 -0.083 0.000 0.975 92 E CA 0.268 56.642 56.400 -0.043 0.000 0.813 92 E CB 0.093 29.788 29.700 -0.009 0.000 0.768 92 E HN 0.214 nan 8.360 nan 0.000 0.457 93 L N 0.731 121.860 121.223 -0.158 0.000 2.023 93 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 93 L C 2.881 179.723 176.870 -0.047 0.000 1.073 93 L CA 1.697 56.451 54.840 -0.143 0.000 0.745 93 L CB -0.823 41.102 42.059 -0.225 0.000 0.900 93 L HN 0.331 nan 8.230 nan 0.000 0.435 94 T N -3.625 110.920 114.554 -0.014 0.000 2.822 94 T HA -0.278 4.072 4.350 -0.001 0.000 0.270 94 T C 1.369 176.066 174.700 -0.005 0.000 1.064 94 T CA 1.941 64.048 62.100 0.012 0.000 1.131 94 T CB -0.394 68.472 68.868 -0.002 0.000 0.858 94 T HN 0.288 nan 8.240 nan 0.000 0.483 95 D N 0.669 121.057 120.400 -0.019 0.000 2.216 95 D HA 0.100 4.739 4.640 -0.001 0.000 0.208 95 D C 2.172 178.460 176.300 -0.019 0.000 0.960 95 D CA 0.595 54.585 54.000 -0.016 0.000 0.861 95 D CB -0.060 40.730 40.800 -0.017 0.000 0.985 95 D HN 0.418 nan 8.370 nan 0.000 0.493 96 K N -0.170 120.211 120.400 -0.030 0.000 2.031 96 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 96 K C 1.743 178.320 176.600 -0.039 0.000 1.049 96 K CA 0.783 57.047 56.287 -0.038 0.000 0.939 96 K CB 0.069 32.536 32.500 -0.054 0.000 0.717 96 K HN 0.176 nan 8.250 nan 0.000 0.438 97 L N 0.649 121.851 121.223 -0.034 0.000 2.529 97 L HA 0.112 4.451 4.340 -0.001 0.000 0.223 97 L C -0.092 176.785 176.870 0.011 0.000 1.113 97 L CA 0.051 54.883 54.840 -0.012 0.000 0.861 97 L CB -0.083 41.974 42.059 -0.002 0.000 1.012 97 L HN 0.125 nan 8.230 nan 0.000 0.461 98 K N 1.646 122.049 120.400 0.006 0.000 4.361 98 K HA -0.146 4.173 4.320 -0.001 0.000 0.294 98 K C -0.900 175.714 176.600 0.022 0.000 0.970 98 K CA 0.273 56.566 56.287 0.011 0.000 0.913 98 K CB -1.432 31.073 32.500 0.009 0.000 1.583 98 K HN 0.223 nan 8.250 nan 0.000 0.438 99 L N 0.910 122.153 121.223 0.032 0.000 2.331 99 L HA 0.314 4.653 4.340 -0.001 0.000 0.275 99 L C 0.786 177.685 176.870 0.049 0.000 1.022 99 L CA -1.035 53.835 54.840 0.050 0.000 0.812 99 L CB 1.146 43.257 42.059 0.087 0.000 1.257 99 L HN 0.195 nan 8.230 nan 0.000 0.435 100 N N 2.873 121.606 118.700 0.054 0.000 2.807 100 N HA 0.145 4.884 4.740 -0.001 0.000 0.259 100 N C -0.875 174.678 175.510 0.071 0.000 1.149 100 N CA -0.400 52.680 53.050 0.051 0.000 1.042 100 N CB 0.064 38.581 38.487 0.050 0.000 1.367 100 N HN 0.388 nan 8.380 nan 0.000 0.516 101 L N 2.810 124.072 121.223 0.064 0.000 2.410 101 L HA 0.248 4.587 4.340 -0.001 0.000 0.273 101 L C -0.182 176.719 176.870 0.053 0.000 1.144 101 L CA 0.368 55.254 54.840 0.077 0.000 0.863 101 L CB 0.352 42.434 42.059 0.039 0.000 1.140 101 L HN 0.208 nan 8.230 nan 0.000 0.463 102 K N 5.557 126.015 120.400 0.096 0.000 2.449 102 K HA 0.377 4.697 4.320 -0.001 0.000 0.257 102 K C -1.209 175.430 176.600 0.066 0.000 0.989 102 K CA -0.576 55.756 56.287 0.076 0.000 0.916 102 K CB 1.542 34.191 32.500 0.247 0.000 1.136 102 K HN 0.355 nan 8.250 nan 0.000 0.439 103 V N 3.906 123.750 119.914 -0.116 0.000 2.432 103 V HA 0.262 4.381 4.120 -0.001 0.000 0.275 103 V C -0.708 175.220 176.094 -0.276 0.000 1.043 103 V CA -0.547 61.700 62.300 -0.090 0.000 0.925 103 V CB 0.153 31.923 31.823 -0.088 0.000 0.985 103 V HN 0.512 nan 8.190 nan 0.000 0.466 104 Y N 4.983 125.287 120.300 0.007 0.000 2.488 104 Y HA 0.561 5.110 4.550 -0.001 0.000 0.330 104 Y C 0.575 176.474 175.900 -0.002 0.000 1.013 104 Y CA -0.843 57.253 58.100 -0.007 0.000 1.304 104 Y CB 1.137 39.585 38.460 -0.021 0.000 1.098 104 Y HN 0.663 nan 8.280 nan 0.000 0.498 105 R N 1.094 121.646 120.500 0.085 0.000 2.719 105 R HA 0.905 5.245 4.340 -0.001 0.000 0.233 105 R C 0.180 176.506 176.300 0.044 0.000 1.257 105 R CA -1.029 55.107 56.100 0.059 0.000 1.109 105 R CB 0.417 30.732 30.300 0.026 0.000 1.447 105 R HN 0.479 nan 8.270 nan 0.000 0.537 106 A N 0.164 122.996 122.820 0.021 0.000 2.407 106 A HA 0.082 4.401 4.320 -0.001 0.000 0.257 106 A C 0.797 178.361 177.584 -0.034 0.000 1.131 106 A CA 0.353 52.387 52.037 -0.005 0.000 0.803 106 A CB -0.366 18.635 19.000 0.000 0.000 1.083 106 A HN 0.828 nan 8.150 nan 0.000 0.512 107 T N 0.190 114.698 114.554 -0.078 0.000 3.014 107 T HA 0.076 4.425 4.350 -0.001 0.000 0.263 107 T C 0.424 174.965 174.700 -0.264 0.000 1.078 107 T CA 1.204 63.221 62.100 -0.138 0.000 1.135 107 T CB -0.229 68.549 68.868 -0.149 0.000 0.895 107 T HN 0.780 nan 8.240 nan 0.000 0.480 108 E N 1.810 121.849 120.200 -0.268 0.000 2.336 108 E HA 0.549 4.898 4.350 -0.001 0.000 0.267 108 E C -0.725 175.872 176.600 -0.004 0.000 0.906 108 E CA -0.858 55.321 56.400 -0.369 0.000 0.781 108 E CB 1.627 30.872 29.700 -0.759 0.000 1.261 108 E HN 0.197 nan 8.360 nan 0.000 0.436 109 S N -0.145 115.680 115.700 0.208 0.000 2.671 109 S HA 0.507 4.976 4.470 -0.001 0.000 0.272 109 S C 1.277 175.984 174.600 0.178 0.000 1.174 109 S CA -0.138 58.164 58.200 0.170 0.000 1.004 109 S CB 1.013 64.318 63.200 0.175 0.000 1.077 109 S HN 0.737 nan 8.310 nan 0.000 0.553 110 A N 0.839 123.682 122.820 0.037 0.000 1.883 110 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 110 A C 2.393 180.096 177.584 0.198 0.000 1.186 110 A CA 2.082 54.123 52.037 0.007 0.000 0.624 110 A CB -1.789 16.951 19.000 -0.433 0.000 0.822 110 A HN 1.312 nan 8.150 nan 0.000 0.444 111 A N -1.955 120.948 122.820 0.138 0.000 1.930 111 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 111 A C 2.031 179.729 177.584 0.189 0.000 1.175 111 A CA 1.431 53.550 52.037 0.136 0.000 0.627 111 A CB -0.735 18.298 19.000 0.055 0.000 0.815 111 A HN 0.793 nan 8.150 nan 0.000 0.443 112 W N 0.837 122.159 121.300 0.037 0.000 2.355 112 W HA -0.153 4.507 4.660 -0.001 0.000 0.309 112 W C 2.249 178.786 176.519 0.030 0.000 1.206 112 W CA 1.807 59.163 57.345 0.017 0.000 1.284 112 W CB -0.824 28.644 29.460 0.013 0.000 1.145 112 W HN 0.531 nan 8.180 nan 0.000 0.502 113 Q N -0.341 119.695 119.800 0.394 0.000 2.124 113 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 113 Q C 1.986 178.179 176.000 0.321 0.000 0.977 113 Q CA 1.717 57.743 55.803 0.373 0.000 0.850 113 Q CB -0.384 28.623 28.738 0.448 0.000 0.901 113 Q HN 0.375 nan 8.270 nan 0.000 0.429 114 E N -0.213 120.160 120.200 0.287 0.000 2.274 114 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 114 E C 1.570 178.234 176.600 0.106 0.000 0.996 114 E CA 0.711 57.227 56.400 0.193 0.000 0.840 114 E CB 0.108 29.939 29.700 0.218 0.000 0.772 114 E HN 0.317 nan 8.360 nan 0.000 0.491 115 A N 0.792 123.672 122.820 0.101 0.000 1.956 115 A HA 0.021 4.341 4.320 -0.001 0.000 0.212 115 A C 1.995 179.579 177.584 -0.000 0.000 1.188 115 A CA 0.388 52.447 52.037 0.037 0.000 0.675 115 A CB -0.006 18.998 19.000 0.007 0.000 0.845 115 A HN -0.000 nan 8.150 nan 0.000 0.455 116 R N -2.019 118.467 120.500 -0.023 0.000 2.062 116 R HA -0.062 4.277 4.340 -0.001 0.000 0.226 116 R C 1.428 177.501 176.300 -0.379 0.000 1.125 116 R CA 1.914 57.861 56.100 -0.255 0.000 0.966 116 R CB -0.157 29.882 30.300 -0.436 0.000 0.861 116 R HN 0.571 nan 8.270 nan 0.000 0.433 117 Y N -1.919 118.429 120.300 0.079 0.000 2.673 117 Y HA 0.438 4.987 4.550 -0.001 0.000 0.278 117 Y C 1.124 177.015 175.900 -0.016 0.000 1.127 117 Y CA 0.386 58.506 58.100 0.033 0.000 1.261 117 Y CB 0.367 38.854 38.460 0.045 0.000 1.412 117 Y HN 0.326 nan 8.280 nan 0.000 0.496 118 G N 0.577 109.457 108.800 0.133 0.000 2.384 118 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.204 118 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.204 118 G C -1.026 173.744 174.900 -0.217 0.000 1.237 118 G CA -1.003 44.082 45.100 -0.026 0.000 1.060 118 G HN 0.020 nan 8.290 nan 0.000 0.514 119 K N 1.362 121.457 120.400 -0.508 0.000 2.111 119 K HA 0.345 4.664 4.320 -0.001 0.000 0.249 119 K C 1.698 177.583 176.600 -1.191 0.000 1.157 119 K CA -0.333 55.124 56.287 -1.383 0.000 1.048 119 K CB 0.118 31.857 32.500 -1.269 0.000 1.498 119 K HN 0.405 nan 8.250 nan 0.000 0.344 120 L N 0.569 121.357 121.223 -0.724 0.000 2.129 120 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 120 L C 1.960 178.744 176.870 -0.144 0.000 1.087 120 L CA 1.621 56.328 54.840 -0.222 0.000 0.757 120 L CB -0.416 41.700 42.059 0.095 0.000 0.896 120 L HN 0.733 nan 8.230 nan 0.000 0.434 121 W N -0.172 121.055 121.300 -0.121 0.000 2.465 121 W HA -0.089 4.570 4.660 -0.001 0.000 0.268 121 W C 1.799 178.272 176.519 -0.076 0.000 1.242 121 W CA 0.397 57.656 57.345 -0.143 0.000 1.248 121 W CB -0.643 28.708 29.460 -0.182 0.000 1.118 121 W HN 0.057 nan 8.180 nan 0.000 0.587 122 E N 0.680 120.697 120.200 -0.304 0.000 2.385 122 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 122 E C 1.322 177.851 176.600 -0.117 0.000 1.013 122 E CA 0.453 56.746 56.400 -0.180 0.000 0.866 122 E CB -0.165 29.372 29.700 -0.272 0.000 0.832 122 E HN 0.456 nan 8.360 nan 0.000 0.500 123 Q N 0.677 120.398 119.800 -0.130 0.000 2.259 123 Q HA 0.162 4.501 4.340 -0.001 0.000 0.228 123 Q C 0.404 176.386 176.000 -0.030 0.000 0.909 123 Q CA 0.038 55.796 55.803 -0.075 0.000 0.948 123 Q CB 0.498 29.188 28.738 -0.080 0.000 1.041 123 Q HN 0.255 nan 8.270 nan 0.000 0.445 124 G N -0.108 108.683 108.800 -0.014 0.000 2.698 124 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.233 124 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.233 124 G C 0.747 175.659 174.900 0.020 0.000 1.352 124 G CA -0.260 44.843 45.100 0.005 0.000 0.879 124 G HN 0.477 nan 8.290 nan 0.000 0.567 125 V N -2.660 117.267 119.914 0.022 0.000 2.287 125 V HA -0.053 4.066 4.120 -0.001 0.000 0.248 125 V C 2.385 178.500 176.094 0.035 0.000 1.053 125 V CA 2.972 65.291 62.300 0.031 0.000 1.027 125 V CB -0.940 30.898 31.823 0.025 0.000 0.646 125 V HN 0.801 nan 8.190 nan 0.000 0.447 126 E N 1.566 121.780 120.200 0.022 0.000 2.153 126 E HA -0.021 4.329 4.350 -0.001 0.000 0.194 126 E C 2.196 178.808 176.600 0.020 0.000 0.988 126 E CA 1.599 58.010 56.400 0.017 0.000 0.811 126 E CB -0.898 28.806 29.700 0.006 0.000 0.746 126 E HN 0.705 nan 8.360 nan 0.000 0.466 127 G N 0.139 108.951 108.800 0.020 0.000 2.403 127 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 127 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 127 G C 1.565 176.521 174.900 0.094 0.000 1.154 127 G CA 0.627 45.741 45.100 0.023 0.000 0.784 127 G HN 0.246 nan 8.290 nan 0.000 0.538 128 I N 0.417 121.050 120.570 0.105 0.000 2.394 128 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 128 I C 2.656 178.901 176.117 0.213 0.000 1.136 128 I CA 0.889 62.291 61.300 0.171 0.000 1.425 128 I CB -0.174 37.890 38.000 0.107 0.000 1.079 128 I HN 0.238 nan 8.210 nan 0.000 0.425 129 E N 0.794 121.066 120.200 0.120 0.000 2.047 129 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 129 E C 2.159 178.801 176.600 0.070 0.000 0.987 129 E CA 0.794 57.246 56.400 0.086 0.000 0.799 129 E CB -0.022 29.705 29.700 0.046 0.000 0.752 129 E HN 0.189 nan 8.360 nan 0.000 0.449 130 K N 0.606 121.033 120.400 0.045 0.000 2.147 130 K HA -0.175 4.144 4.320 -0.001 0.000 0.205 130 K C 2.023 178.633 176.600 0.016 0.000 1.049 130 K CA 1.058 57.333 56.287 -0.021 0.000 0.936 130 K CB -0.243 32.197 32.500 -0.101 0.000 0.722 130 K HN 0.223 nan 8.250 nan 0.000 0.446 131 Y N 1.289 121.589 120.300 -0.000 0.000 2.163 131 Y HA -0.123 4.426 4.550 -0.001 0.000 0.288 131 Y C 1.991 177.936 175.900 0.075 0.000 1.136 131 Y CA 1.720 59.862 58.100 0.071 0.000 1.147 131 Y CB -0.376 38.184 38.460 0.166 0.000 0.987 131 Y HN 0.085 nan 8.280 nan 0.000 0.509 132 N N 0.489 119.240 118.700 0.084 0.000 2.309 132 N HA -0.179 4.560 4.740 -0.001 0.000 0.182 132 N C 1.285 176.758 175.510 -0.061 0.000 1.018 132 N CA 1.574 54.612 53.050 -0.019 0.000 0.876 132 N CB -0.343 38.219 38.487 0.125 0.000 0.972 132 N HN 0.590 nan 8.380 nan 0.000 0.434 133 D N 0.406 120.784 120.400 -0.036 0.000 2.123 133 D HA -0.015 4.625 4.640 -0.001 0.000 0.200 133 D C 1.953 178.212 176.300 -0.068 0.000 0.976 133 D CA 0.531 54.507 54.000 -0.041 0.000 0.831 133 D CB 0.059 40.841 40.800 -0.030 0.000 0.974 133 D HN 0.208 nan 8.370 nan 0.000 0.469 134 I N -0.419 120.096 120.570 -0.091 0.000 2.876 134 I HA -0.041 4.128 4.170 -0.001 0.000 0.264 134 I C 1.234 177.290 176.117 -0.101 0.000 1.204 134 I CA 0.575 61.825 61.300 -0.084 0.000 1.485 134 I CB 0.071 38.029 38.000 -0.069 0.000 1.103 134 I HN 0.025 nan 8.210 nan 0.000 0.446 135 N N 0.317 118.903 118.700 -0.191 0.000 2.415 135 N HA 0.016 4.755 4.740 -0.001 0.000 0.174 135 N C 1.261 176.701 175.510 -0.115 0.000 1.048 135 N CA 0.616 53.545 53.050 -0.200 0.000 0.895 135 N CB 0.506 38.710 38.487 -0.471 0.000 1.036 135 N HN 0.389 nan 8.380 nan 0.000 0.449 136 K N -0.049 120.287 120.400 -0.106 0.000 2.418 136 K HA 0.201 4.521 4.320 -0.001 0.000 0.208 136 K C 1.936 178.515 176.600 -0.035 0.000 1.261 136 K CA 0.148 56.412 56.287 -0.038 0.000 0.874 136 K CB 0.211 32.707 32.500 -0.006 0.000 1.451 136 K HN -0.196 nan 8.250 nan 0.000 0.466 137 V N 2.802 122.695 119.914 -0.035 0.000 2.214 137 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 137 V C 2.407 178.464 176.094 -0.061 0.000 1.047 137 V CA 2.015 64.294 62.300 -0.034 0.000 0.998 137 V CB -0.425 31.386 31.823 -0.019 0.000 0.633 137 V HN 0.385 nan 8.190 nan 0.000 0.446 138 E N 0.322 120.488 120.200 -0.058 0.000 2.070 138 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 138 E C 0.292 176.844 176.600 -0.080 0.000 1.004 138 E CA 2.329 58.690 56.400 -0.064 0.000 0.805 138 E CB -1.371 28.298 29.700 -0.051 0.000 0.744 138 E HN 0.446 nan 8.360 nan 0.000 0.451 139 P HA -0.131 nan 4.420 nan 0.000 0.216 139 P C 1.530 178.712 177.300 -0.196 0.000 1.150 139 P CA 1.482 64.547 63.100 -0.059 0.000 0.837 139 P CB -0.166 31.538 31.700 0.008 0.000 0.786 140 M N -0.682 118.802 119.600 -0.194 0.000 2.156 140 M HA -0.073 4.406 4.480 -0.001 0.000 0.264 140 M C 1.649 177.740 176.300 -0.349 0.000 1.067 140 M CA 1.752 56.868 55.300 -0.306 0.000 1.131 140 M CB -1.238 31.218 32.600 -0.240 0.000 1.368 140 M HN -0.166 nan 8.290 nan 0.000 0.416 141 N N -0.519 118.041 118.700 -0.233 0.000 2.223 141 N HA -0.194 4.545 4.740 -0.001 0.000 0.185 141 N C 1.871 177.257 175.510 -0.206 0.000 1.016 141 N CA 1.182 54.114 53.050 -0.196 0.000 0.863 141 N CB -0.179 38.236 38.487 -0.120 0.000 0.983 141 N HN 0.428 nan 8.380 nan 0.000 0.429 142 R N 0.891 121.260 120.500 -0.218 0.000 2.119 142 R HA 0.066 4.405 4.340 -0.001 0.000 0.222 142 R C 2.170 178.273 176.300 -0.328 0.000 1.088 142 R CA 0.871 56.856 56.100 -0.191 0.000 0.984 142 R CB -0.006 30.233 30.300 -0.102 0.000 0.884 142 R HN 0.077 nan 8.270 nan 0.000 0.447 143 A N 1.099 123.538 122.820 -0.636 0.000 1.873 143 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 143 A C 2.100 179.401 177.584 -0.472 0.000 1.186 143 A CA 1.066 52.518 52.037 -0.975 0.000 0.616 143 A CB -0.547 17.708 19.000 -1.242 0.000 0.823 143 A HN 0.312 nan 8.150 nan 0.000 0.442 144 L N -1.169 119.810 121.223 -0.406 0.000 2.042 144 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 144 L C 2.609 179.371 176.870 -0.180 0.000 1.076 144 L CA 1.751 56.415 54.840 -0.293 0.000 0.749 144 L CB -0.373 41.504 42.059 -0.303 0.000 0.893 144 L HN 0.231 nan 8.230 nan 0.000 0.432 145 K N 0.212 120.515 120.400 -0.162 0.000 2.031 145 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 145 K C 2.010 178.572 176.600 -0.064 0.000 1.049 145 K CA 1.146 57.374 56.287 -0.099 0.000 0.939 145 K CB -0.072 32.377 32.500 -0.085 0.000 0.717 145 K HN 0.235 nan 8.250 nan 0.000 0.438 146 E N -0.043 120.123 120.200 -0.056 0.000 2.153 146 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 146 E C 1.420 178.033 176.600 0.022 0.000 0.988 146 E CA 0.896 57.304 56.400 0.013 0.000 0.811 146 E CB 0.014 29.775 29.700 0.102 0.000 0.746 146 E HN 0.238 nan 8.360 nan 0.000 0.466 147 L N 0.665 121.883 121.223 -0.008 0.000 2.592 147 L HA 0.064 4.403 4.340 -0.001 0.000 0.227 147 L C -0.018 176.843 176.870 -0.014 0.000 1.127 147 L CA -0.182 54.663 54.840 0.008 0.000 0.884 147 L CB -0.131 41.932 42.059 0.007 0.000 1.065 147 L HN 0.076 nan 8.230 nan 0.000 0.457 148 N N 0.609 119.287 118.700 -0.035 0.000 2.727 148 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 148 N C 0.138 175.615 175.510 -0.054 0.000 1.048 148 N CA 0.892 53.918 53.050 -0.040 0.000 0.714 148 N CB -0.962 37.511 38.487 -0.023 0.000 0.959 148 N HN 0.375 nan 8.380 nan 0.000 0.544 149 A N -0.178 122.602 122.820 -0.067 0.000 2.316 149 A HA 0.460 4.779 4.320 -0.001 0.000 0.284 149 A C 1.056 178.600 177.584 -0.068 0.000 1.115 149 A CA -0.014 51.980 52.037 -0.072 0.000 0.812 149 A CB 0.784 19.754 19.000 -0.050 0.000 1.064 149 A HN 0.290 nan 8.150 nan 0.000 0.489 150 Q N -0.424 119.326 119.800 -0.083 0.000 2.211 150 Q HA 0.194 4.534 4.340 -0.001 0.000 0.242 150 Q C -0.540 175.498 176.000 0.064 0.000 0.825 150 Q CA 0.654 56.441 55.803 -0.026 0.000 0.951 150 Q CB 1.208 29.934 28.738 -0.020 0.000 1.130 150 Q HN 0.761 nan 8.270 nan 0.000 0.496 151 T N 0.149 114.691 114.554 -0.020 0.000 2.886 151 T HA 0.476 4.826 4.350 -0.001 0.000 0.292 151 T C -2.032 172.729 174.700 0.102 0.000 1.012 151 T CA -0.525 61.588 62.100 0.021 0.000 0.982 151 T CB 1.501 70.324 68.868 -0.075 0.000 1.018 151 T HN 0.176 nan 8.240 nan 0.000 0.451 152 W N 5.178 126.360 121.300 -0.197 0.000 2.968 152 W HA 0.672 5.331 4.660 -0.001 0.000 0.337 152 W C -2.561 173.830 176.519 -0.214 0.000 1.060 152 W CA -2.426 54.853 57.345 -0.109 0.000 1.240 152 W CB 0.456 29.890 29.460 -0.043 0.000 1.370 152 W HN 0.507 nan 8.180 nan 0.000 0.459 153 F N 4.874 124.979 119.950 0.258 0.000 2.404 153 F HA 0.774 5.301 4.527 -0.001 0.000 0.339 153 F C 0.685 176.444 175.800 -0.068 0.000 1.105 153 F CA -0.569 57.436 58.000 0.009 0.000 1.087 153 F CB 1.484 40.520 39.000 0.061 0.000 1.143 153 F HN 0.467 nan 8.300 nan 0.000 0.491 154 A N 1.232 124.007 122.820 -0.075 0.000 2.422 154 A HA 0.634 4.954 4.320 -0.001 0.000 0.302 154 A C 0.208 177.732 177.584 -0.100 0.000 1.041 154 A CA -0.544 51.438 52.037 -0.093 0.000 0.708 154 A CB 1.117 19.934 19.000 -0.305 0.000 1.257 154 A HN 0.943 nan 8.150 nan 0.000 0.414 155 G N 1.699 110.447 108.800 -0.087 0.000 3.471 155 G HA2 0.459 4.419 3.960 -0.001 0.000 0.254 155 G HA3 0.459 4.419 3.960 -0.001 0.000 0.254 155 G C 0.046 174.866 174.900 -0.134 0.000 1.199 155 G CA -0.025 44.986 45.100 -0.149 0.000 1.683 155 G HN 0.567 nan 8.290 nan 0.000 0.625 156 L N -0.085 121.062 121.223 -0.127 0.000 2.375 156 L HA 0.563 4.902 4.340 -0.001 0.000 0.271 156 L C 0.677 177.492 176.870 -0.092 0.000 1.107 156 L CA -0.655 54.127 54.840 -0.097 0.000 0.806 156 L CB 1.228 43.227 42.059 -0.100 0.000 1.146 156 L HN 0.170 nan 8.230 nan 0.000 0.447 157 R N 0.808 121.278 120.500 -0.050 0.000 2.854 157 R HA 0.414 4.753 4.340 -0.001 0.000 0.271 157 R C 0.472 176.772 176.300 -0.001 0.000 0.996 157 R CA -0.887 55.205 56.100 -0.014 0.000 0.961 157 R CB 1.855 32.166 30.300 0.018 0.000 1.182 157 R HN 0.456 nan 8.270 nan 0.000 0.479 158 R N 0.869 121.381 120.500 0.019 0.000 2.280 158 R HA -0.072 4.267 4.340 -0.001 0.000 0.207 158 R C 0.807 177.119 176.300 0.020 0.000 1.043 158 R CA 1.017 57.126 56.100 0.015 0.000 1.006 158 R CB 0.276 30.590 30.300 0.023 0.000 0.885 158 R HN 0.651 nan 8.270 nan 0.000 0.467 159 E N 0.861 121.078 120.200 0.029 0.000 2.075 159 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 159 E C 1.888 178.501 176.600 0.021 0.000 0.969 159 E CA 0.343 56.760 56.400 0.028 0.000 0.815 159 E CB 0.201 29.926 29.700 0.042 0.000 0.776 159 E HN 0.368 nan 8.360 nan 0.000 0.457 160 Q N 0.463 120.273 119.800 0.016 0.000 1.803 160 Q HA -0.247 4.092 4.340 -0.001 0.000 0.292 160 Q C 2.146 178.156 176.000 0.017 0.000 1.038 160 Q CA 2.234 58.044 55.803 0.013 0.000 0.889 160 Q CB -0.618 28.121 28.738 0.002 0.000 0.979 160 Q HN 0.012 nan 8.270 nan 0.000 0.415 161 S N -0.709 114.999 115.700 0.014 0.000 2.527 161 S HA 0.358 4.827 4.470 -0.001 0.000 0.225 161 S C 0.136 174.743 174.600 0.012 0.000 1.046 161 S CA 0.374 58.583 58.200 0.016 0.000 0.929 161 S CB 0.701 63.912 63.200 0.018 0.000 0.851 161 S HN 0.730 nan 8.310 nan 0.000 0.565 162 G N 0.330 109.135 108.800 0.008 0.000 2.617 162 G HA2 0.443 4.403 3.960 -0.001 0.000 0.305 162 G HA3 0.443 4.403 3.960 -0.001 0.000 0.305 162 G C -0.936 173.964 174.900 -0.000 0.000 1.436 162 G CA 0.077 45.180 45.100 0.006 0.000 1.036 162 G HN 0.628 nan 8.290 nan 0.000 0.589 163 S N 1.468 117.167 115.700 -0.002 0.000 2.645 163 S HA 0.301 4.770 4.470 -0.001 0.000 0.168 163 S C 0.242 174.838 174.600 -0.007 0.000 0.988 163 S CA -0.754 57.440 58.200 -0.010 0.000 1.132 163 S CB 0.372 63.561 63.200 -0.019 0.000 1.691 163 S HN 0.806 nan 8.310 nan 0.000 0.457 164 R N 1.202 121.700 120.500 -0.004 0.000 3.073 164 R HA 0.370 4.709 4.340 -0.001 0.000 0.290 164 R C 1.126 177.423 176.300 -0.006 0.000 1.130 164 R CA 0.597 56.696 56.100 -0.002 0.000 1.186 164 R CB -0.008 30.292 30.300 -0.000 0.000 1.166 164 R HN 0.624 nan 8.270 nan 0.000 0.563 165 A N 1.707 124.524 122.820 -0.005 0.000 2.167 165 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 165 A C 0.480 178.058 177.584 -0.011 0.000 1.548 165 A CA 1.037 53.069 52.037 -0.008 0.000 1.583 165 A CB -1.080 17.917 19.000 -0.006 0.000 0.761 165 A HN 0.758 nan 8.150 nan 0.000 0.627 166 N N -1.367 117.325 118.700 -0.013 0.000 2.145 166 N HA 0.200 4.939 4.740 -0.001 0.000 0.219 166 N C -0.588 174.910 175.510 -0.021 0.000 1.266 166 N CA -0.249 52.793 53.050 -0.014 0.000 0.902 166 N CB 0.623 39.104 38.487 -0.010 0.000 1.078 166 N HN 0.258 nan 8.380 nan 0.000 0.513 167 L N 2.637 123.845 121.223 -0.025 0.000 2.371 167 L HA 0.501 4.841 4.340 -0.001 0.000 0.262 167 L C -2.512 174.333 176.870 -0.041 0.000 1.054 167 L CA -1.421 53.396 54.840 -0.038 0.000 0.924 167 L CB 0.380 42.415 42.059 -0.040 0.000 1.295 167 L HN -0.150 nan 8.230 nan 0.000 0.441 168 P HA 0.128 nan 4.420 nan 0.000 0.274 168 P C 1.421 178.685 177.300 -0.060 0.000 1.231 168 P CA -0.453 62.620 63.100 -0.045 0.000 0.790 168 P CB 1.330 33.009 31.700 -0.035 0.000 0.951 169 V N 0.534 120.409 119.914 -0.066 0.000 2.453 169 V HA -0.182 3.938 4.120 -0.001 0.000 0.252 169 V C 1.209 177.256 176.094 -0.078 0.000 1.068 169 V CA 1.750 64.004 62.300 -0.076 0.000 1.070 169 V CB -0.836 30.935 31.823 -0.088 0.000 0.664 169 V HN 0.422 nan 8.190 nan 0.000 0.461 170 L N -1.113 120.073 121.223 -0.062 0.000 2.333 170 L HA 0.860 5.200 4.340 -0.001 0.000 0.269 170 L C -0.441 176.436 176.870 0.013 0.000 1.010 170 L CA 0.123 54.955 54.840 -0.013 0.000 0.818 170 L CB 1.685 43.755 42.059 0.018 0.000 1.306 170 L HN 0.098 nan 8.230 nan 0.000 0.430 171 A N 3.492 126.347 122.820 0.057 0.000 2.438 171 A HA 0.732 5.051 4.320 -0.001 0.000 0.301 171 A C -1.830 175.777 177.584 0.040 0.000 1.101 171 A CA -0.507 51.552 52.037 0.037 0.000 0.621 171 A CB 0.655 19.634 19.000 -0.034 0.000 1.350 171 A HN 0.556 nan 8.150 nan 0.000 0.496 172 I N 0.957 121.509 120.570 -0.029 0.000 2.493 172 I HA 0.305 4.475 4.170 -0.001 0.000 0.279 172 I C 0.686 176.769 176.117 -0.057 0.000 1.045 172 I CA -0.120 61.119 61.300 -0.102 0.000 1.106 172 I CB 1.759 39.653 38.000 -0.178 0.000 1.216 172 I HN 0.937 nan 8.210 nan 0.000 0.459 173 Q N 5.525 125.316 119.800 -0.015 0.000 1.994 173 Q HA 0.199 4.539 4.340 -0.001 0.000 0.197 173 Q C 0.524 176.538 176.000 0.024 0.000 0.981 173 Q CA 0.658 56.479 55.803 0.029 0.000 0.838 173 Q CB 0.450 29.257 28.738 0.115 0.000 0.904 173 Q HN 0.506 nan 8.270 nan 0.000 0.460 174 R N 0.035 120.565 120.500 0.051 0.000 3.050 174 R HA 0.341 4.680 4.340 -0.001 0.000 0.275 174 R C 0.013 176.291 176.300 -0.037 0.000 1.373 174 R CA 0.232 56.334 56.100 0.003 0.000 1.612 174 R CB 0.123 30.426 30.300 0.005 0.000 1.218 174 R HN 0.568 nan 8.270 nan 0.000 0.621 175 G N 0.503 109.256 108.800 -0.078 0.000 2.283 175 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 175 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 175 G C -0.277 174.530 174.900 -0.154 0.000 1.029 175 G CA 0.571 45.594 45.100 -0.127 0.000 0.840 175 G HN 0.433 nan 8.290 nan 0.000 0.505 176 V N -0.379 119.451 119.914 -0.139 0.000 2.808 176 V HA 0.526 4.645 4.120 -0.001 0.000 0.308 176 V C -0.095 175.946 176.094 -0.089 0.000 1.099 176 V CA -1.274 60.973 62.300 -0.087 0.000 0.920 176 V CB 1.709 33.574 31.823 0.069 0.000 1.014 176 V HN 0.195 nan 8.190 nan 0.000 0.425 177 F N 3.540 123.491 119.950 0.003 0.000 2.502 177 F HA 0.266 4.792 4.527 -0.001 0.000 0.361 177 F C 0.747 176.496 175.800 -0.085 0.000 1.157 177 F CA 0.012 57.992 58.000 -0.033 0.000 1.096 177 F CB 0.298 39.274 39.000 -0.040 0.000 1.141 177 F HN 0.332 nan 8.300 nan 0.000 0.579 178 K N 3.482 123.902 120.400 0.033 0.000 2.316 178 K HA 0.434 4.753 4.320 -0.001 0.000 0.289 178 K C -1.199 175.269 176.600 -0.219 0.000 1.070 178 K CA -0.104 56.058 56.287 -0.209 0.000 0.928 178 K CB 0.423 32.758 32.500 -0.275 0.000 1.039 178 K HN 0.342 nan 8.250 nan 0.000 0.480 179 V N 6.500 126.207 119.914 -0.344 0.000 2.513 179 V HA 0.455 4.574 4.120 -0.001 0.000 0.299 179 V C -0.404 175.560 176.094 -0.218 0.000 1.035 179 V CA -0.890 61.256 62.300 -0.258 0.000 0.889 179 V CB 1.423 33.022 31.823 -0.373 0.000 0.988 179 V HN 0.637 nan 8.190 nan 0.000 0.440 180 L N 6.640 127.781 121.223 -0.136 0.000 2.462 180 L HA 0.362 4.701 4.340 -0.001 0.000 0.255 180 L C -1.632 175.183 176.870 -0.093 0.000 1.076 180 L CA -1.262 53.500 54.840 -0.129 0.000 0.920 180 L CB 1.949 43.920 42.059 -0.147 0.000 1.214 180 L HN 0.436 nan 8.230 nan 0.000 0.472 181 P HA -0.160 nan 4.420 nan 0.000 0.213 181 P C 1.073 178.230 177.300 -0.238 0.000 1.170 181 P CA 1.310 64.348 63.100 -0.104 0.000 0.893 181 P CB 0.181 31.825 31.700 -0.093 0.000 0.784 182 I N -3.218 117.070 120.570 -0.469 0.000 3.648 182 I HA 0.142 4.312 4.170 -0.001 0.000 0.305 182 I C 1.586 177.523 176.117 -0.301 0.000 1.345 182 I CA -0.082 60.715 61.300 -0.839 0.000 1.325 182 I CB -0.819 36.439 38.000 -1.237 0.000 1.188 182 I HN -0.236 nan 8.210 nan 0.000 0.460 183 I N 3.024 123.529 120.570 -0.109 0.000 2.233 183 I HA -0.212 3.957 4.170 -0.001 0.000 0.243 183 I C 1.952 178.118 176.117 0.082 0.000 1.093 183 I CA 1.755 63.043 61.300 -0.019 0.000 1.380 183 I CB -0.162 37.819 38.000 -0.032 0.000 1.067 183 I HN 0.582 nan 8.210 nan 0.000 0.413 184 D N -1.457 119.042 120.400 0.165 0.000 2.349 184 D HA -0.141 4.498 4.640 -0.001 0.000 0.224 184 D C 0.304 176.760 176.300 0.260 0.000 1.029 184 D CA -0.115 53.992 54.000 0.178 0.000 0.879 184 D CB -0.796 40.085 40.800 0.135 0.000 0.906 184 D HN 0.184 nan 8.370 nan 0.000 0.528 185 W N 2.277 123.572 121.300 -0.009 0.000 2.158 185 W HA 0.307 4.966 4.660 -0.001 0.000 0.339 185 W C 0.407 176.933 176.519 0.012 0.000 1.294 185 W CA -0.712 56.635 57.345 0.002 0.000 1.231 185 W CB 0.339 29.787 29.460 -0.020 0.000 1.143 185 W HN -0.011 nan 8.180 nan 0.000 0.571 186 D N 0.032 120.549 120.400 0.195 0.000 2.414 186 D HA 0.246 4.885 4.640 -0.001 0.000 0.241 186 D C 0.746 177.134 176.300 0.147 0.000 1.008 186 D CA -0.684 53.395 54.000 0.131 0.000 1.001 186 D CB 0.631 41.474 40.800 0.072 0.000 1.277 186 D HN 0.170 nan 8.370 nan 0.000 0.538 187 N N 0.263 119.033 118.700 0.117 0.000 2.132 187 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 187 N C 1.479 177.101 175.510 0.187 0.000 1.015 187 N CA 1.101 54.236 53.050 0.141 0.000 0.864 187 N CB -0.201 38.348 38.487 0.102 0.000 1.006 187 N HN 0.446 nan 8.380 nan 0.000 0.430 188 R N 0.326 120.910 120.500 0.140 0.000 2.070 188 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 188 R C 2.249 178.656 176.300 0.178 0.000 1.138 188 R CA 1.812 58.013 56.100 0.168 0.000 0.936 188 R CB -0.682 29.687 30.300 0.115 0.000 0.839 188 R HN 0.256 nan 8.270 nan 0.000 0.429 189 T N 1.294 115.894 114.554 0.076 0.000 2.737 189 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 189 T C 1.854 176.644 174.700 0.150 0.000 1.040 189 T CA 1.374 63.439 62.100 -0.057 0.000 1.142 189 T CB -0.206 68.432 68.868 -0.383 0.000 0.861 189 T HN 0.074 nan 8.240 nan 0.000 0.456 190 I N -0.169 120.590 120.570 0.315 0.000 2.286 190 I HA -0.057 4.112 4.170 -0.001 0.000 0.245 190 I C 2.123 178.398 176.117 0.263 0.000 1.104 190 I CA 0.962 62.486 61.300 0.373 0.000 1.397 190 I CB -0.533 37.633 38.000 0.277 0.000 1.072 190 I HN 0.185 nan 8.210 nan 0.000 0.417 191 Y N 1.467 121.839 120.300 0.119 0.000 2.181 191 Y HA -0.292 4.257 4.550 -0.001 0.000 0.288 191 Y C 2.488 178.419 175.900 0.052 0.000 1.146 191 Y CA 1.752 59.881 58.100 0.047 0.000 1.164 191 Y CB -0.391 38.159 38.460 0.151 0.000 0.982 191 Y HN 0.238 nan 8.280 nan 0.000 0.515 192 Q N -1.581 118.250 119.800 0.052 0.000 2.079 192 Q HA -0.237 4.102 4.340 -0.001 0.000 0.200 192 Q C 2.037 178.025 176.000 -0.020 0.000 0.974 192 Q CA 1.816 57.590 55.803 -0.048 0.000 0.840 192 Q CB -0.562 28.194 28.738 0.029 0.000 0.898 192 Q HN 0.667 nan 8.270 nan 0.000 0.430 193 Y N 0.980 121.293 120.300 0.021 0.000 2.181 193 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 193 Y C 1.814 177.764 175.900 0.084 0.000 1.146 193 Y CA 1.040 59.226 58.100 0.143 0.000 1.164 193 Y CB -0.055 38.620 38.460 0.358 0.000 0.982 193 Y HN 0.045 nan 8.280 nan 0.000 0.515 194 L N 0.607 121.915 121.223 0.141 0.000 2.046 194 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 194 L C 2.432 179.209 176.870 -0.156 0.000 1.077 194 L CA 1.747 56.567 54.840 -0.033 0.000 0.747 194 L CB -1.318 40.588 42.059 -0.254 0.000 0.896 194 L HN 0.364 nan 8.230 nan 0.000 0.432 195 Q N -0.867 118.771 119.800 -0.270 0.000 2.020 195 Q HA -0.239 4.100 4.340 -0.001 0.000 0.198 195 Q C 2.265 178.147 176.000 -0.197 0.000 0.974 195 Q CA 1.444 57.087 55.803 -0.266 0.000 0.829 195 Q CB -0.097 28.424 28.738 -0.362 0.000 0.894 195 Q HN 0.397 nan 8.270 nan 0.000 0.433 196 K N -0.164 120.103 120.400 -0.222 0.000 2.152 196 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 196 K C 1.263 177.631 176.600 -0.387 0.000 1.048 196 K CA 1.137 57.249 56.287 -0.292 0.000 0.933 196 K CB 0.099 32.399 32.500 -0.333 0.000 0.721 196 K HN 0.270 nan 8.250 nan 0.000 0.447 197 H N -1.340 117.590 119.070 -0.234 0.000 2.549 197 H HA 0.137 4.692 4.556 -0.001 0.000 0.279 197 H C 0.751 175.983 175.328 -0.160 0.000 1.018 197 H CA 0.686 56.622 56.048 -0.186 0.000 1.175 197 H CB 0.962 30.602 29.762 -0.202 0.000 1.485 197 H HN 0.501 nan 8.280 nan 0.000 0.543 198 G N 1.483 110.248 108.800 -0.059 0.000 2.179 198 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 198 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 198 G C 0.216 175.087 174.900 -0.049 0.000 1.010 198 G CA 0.249 45.315 45.100 -0.057 0.000 0.736 198 G HN 0.283 nan 8.290 nan 0.000 0.513 199 L N -0.690 120.507 121.223 -0.044 0.000 2.350 199 L HA 0.636 4.975 4.340 -0.001 0.000 0.275 199 L C 0.565 177.431 176.870 -0.006 0.000 1.099 199 L CA -0.777 54.052 54.840 -0.019 0.000 0.808 199 L CB 1.121 43.194 42.059 0.023 0.000 1.149 199 L HN -0.055 nan 8.230 nan 0.000 0.442 200 K N 1.306 121.744 120.400 0.063 0.000 2.123 200 K HA 0.430 4.749 4.320 -0.001 0.000 0.248 200 K C -0.798 175.906 176.600 0.174 0.000 0.969 200 K CA -0.453 55.898 56.287 0.106 0.000 0.882 200 K CB 1.026 33.617 32.500 0.151 0.000 1.080 200 K HN 0.191 nan 8.250 nan 0.000 0.441 201 Y N 0.543 120.932 120.300 0.148 0.000 2.258 201 Y HA -0.013 4.536 4.550 -0.001 0.000 0.345 201 Y C 1.036 176.934 175.900 -0.003 0.000 1.303 201 Y CA -0.201 57.953 58.100 0.089 0.000 1.537 201 Y CB 0.536 39.077 38.460 0.134 0.000 1.383 201 Y HN 0.461 nan 8.280 nan 0.000 0.606 202 H N 3.020 122.065 119.070 -0.041 0.000 2.886 202 H HA 0.026 4.582 4.556 -0.001 0.000 0.329 202 H C -1.851 173.392 175.328 -0.142 0.000 1.044 202 H CA -1.609 54.139 56.048 -0.500 0.000 1.456 202 H CB 1.428 30.875 29.762 -0.526 0.000 1.464 202 H HN 0.394 nan 8.280 nan 0.000 0.573 203 P HA -0.183 nan 4.420 nan 0.000 0.218 203 P C 1.546 178.915 177.300 0.115 0.000 1.147 203 P CA 1.224 64.314 63.100 -0.018 0.000 0.827 203 P CB 0.239 31.877 31.700 -0.105 0.000 0.778 204 L N -2.683 118.693 121.223 0.255 0.000 2.249 204 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 204 L C 2.439 179.406 176.870 0.161 0.000 1.090 204 L CA 0.579 55.497 54.840 0.130 0.000 0.802 204 L CB -0.818 41.139 42.059 -0.170 0.000 0.947 204 L HN 0.171 nan 8.230 nan 0.000 0.453 205 W N 2.045 123.328 121.300 -0.029 0.000 2.313 205 W HA -0.244 4.415 4.660 -0.000 0.000 0.293 205 W C 0.298 176.763 176.519 -0.090 0.000 1.216 205 W CA 1.356 58.632 57.345 -0.115 0.000 1.223 205 W CB 0.012 29.330 29.460 -0.236 0.000 1.138 205 W HN 0.186 nan 8.180 nan 0.000 0.535 206 D N 0.545 120.956 120.400 0.019 0.000 3.060 206 D HA 0.054 4.693 4.640 -0.001 0.000 0.245 206 D C 0.710 176.974 176.300 -0.060 0.000 1.274 206 D CA 0.547 54.508 54.000 -0.064 0.000 0.864 206 D CB 0.256 41.105 40.800 0.081 0.000 1.073 206 D HN 0.456 nan 8.370 nan 0.000 0.473 207 E N -1.421 118.716 120.200 -0.105 0.000 2.820 207 E HA 0.155 4.505 4.350 -0.001 0.000 0.210 207 E C 1.223 177.727 176.600 -0.160 0.000 1.005 207 E CA 0.236 56.597 56.400 -0.064 0.000 1.678 207 E CB 1.551 31.288 29.700 0.061 0.000 2.013 207 E HN 0.269 nan 8.360 nan 0.000 1.011 208 G N 0.218 108.883 108.800 -0.224 0.000 3.845 208 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.198 208 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.198 208 G C -0.587 174.088 174.900 -0.376 0.000 0.890 208 G CA -0.662 44.231 45.100 -0.346 0.000 0.885 208 G HN 0.059 nan 8.290 nan 0.000 0.407 209 Y N 2.099 122.272 120.300 -0.213 0.000 2.828 209 Y HA 0.254 4.804 4.550 -0.001 0.000 0.359 209 Y C 1.796 177.617 175.900 -0.132 0.000 1.258 209 Y CA 0.013 58.000 58.100 -0.188 0.000 1.652 209 Y CB 0.824 39.112 38.460 -0.287 0.000 1.232 209 Y HN 0.213 nan 8.280 nan 0.000 0.513 210 L N 2.947 124.161 121.223 -0.015 0.000 2.046 210 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 210 L C 0.822 177.855 176.870 0.273 0.000 1.077 210 L CA 1.775 56.660 54.840 0.074 0.000 0.747 210 L CB -0.083 41.985 42.059 0.014 0.000 0.896 210 L HN 0.594 nan 8.230 nan 0.000 0.432 211 S N -1.059 114.727 115.700 0.142 0.000 2.461 211 S HA 0.434 4.903 4.470 -0.001 0.000 0.216 211 S C -0.536 174.080 174.600 0.027 0.000 1.201 211 S CA -0.462 57.789 58.200 0.085 0.000 1.171 211 S CB 0.013 63.256 63.200 0.072 0.000 1.169 211 S HN 0.306 nan 8.310 nan 0.000 0.456 212 V N 1.779 121.638 119.914 -0.092 0.000 2.924 212 V HA 0.914 5.033 4.120 -0.001 0.000 0.305 212 V C 0.612 176.693 176.094 -0.021 0.000 1.073 212 V CA 1.238 63.421 62.300 -0.195 0.000 1.098 212 V CB 0.916 32.323 31.823 -0.694 0.000 1.000 212 V HN 1.131 nan 8.190 nan 0.000 0.484 213 G N 3.580 112.486 108.800 0.176 0.000 3.504 213 G HA2 0.275 4.234 3.960 -0.001 0.000 0.157 213 G HA3 0.275 4.234 3.960 -0.001 0.000 0.157 213 G C -0.923 174.097 174.900 0.200 0.000 1.245 213 G CA 0.078 45.275 45.100 0.160 0.000 1.410 213 G HN 0.731 nan 8.290 nan 0.000 0.731 214 D N -0.285 120.151 120.400 0.059 0.000 2.326 214 D HA 0.541 5.180 4.640 -0.001 0.000 0.251 214 D C 1.542 177.578 176.300 -0.440 0.000 1.023 214 D CA 0.344 54.259 54.000 -0.142 0.000 0.966 214 D CB 2.317 43.025 40.800 -0.153 0.000 1.156 214 D HN 0.357 nan 8.370 nan 0.000 0.494 215 T N -1.925 112.235 114.554 -0.656 0.000 2.914 215 T HA -0.074 4.276 4.350 -0.001 0.000 0.240 215 T C 0.875 175.248 174.700 -0.545 0.000 1.025 215 T CA 0.347 61.979 62.100 -0.779 0.000 1.198 215 T CB -0.881 67.540 68.868 -0.745 0.000 0.892 215 T HN 0.612 nan 8.240 nan 0.000 0.417 216 H N 3.561 122.310 119.070 -0.535 0.000 3.604 216 H HA 0.219 4.774 4.556 -0.001 0.000 0.193 216 H C 0.660 175.575 175.328 -0.688 0.000 0.790 216 H CA 0.419 56.056 56.048 -0.685 0.000 1.337 216 H CB -1.919 27.058 29.762 -1.309 0.000 1.548 216 H HN 0.615 nan 8.280 nan 0.000 0.595 217 T N 0.590 114.942 114.554 -0.338 0.000 3.622 217 T HA -0.308 4.042 4.350 -0.001 0.000 0.380 217 T C 0.650 175.170 174.700 -0.301 0.000 0.764 217 T CA 1.351 63.338 62.100 -0.189 0.000 1.908 217 T CB -2.192 66.696 68.868 0.033 0.000 1.771 217 T HN 0.832 nan 8.240 nan 0.000 0.706 218 T N -0.905 113.401 114.554 -0.415 0.000 2.989 218 T HA 0.309 4.658 4.350 -0.001 0.000 0.250 218 T C 0.642 175.260 174.700 -0.137 0.000 0.981 218 T CA -0.059 61.820 62.100 -0.368 0.000 0.980 218 T CB 0.337 68.822 68.868 -0.638 0.000 1.133 218 T HN 0.365 nan 8.240 nan 0.000 0.489 219 R N 1.668 122.139 120.500 -0.049 0.000 2.422 219 R HA 0.666 5.005 4.340 -0.001 0.000 0.307 219 R C -0.777 175.645 176.300 0.204 0.000 1.004 219 R CA -0.359 55.815 56.100 0.124 0.000 0.882 219 R CB 0.540 31.005 30.300 0.275 0.000 1.164 219 R HN -0.072 nan 8.270 nan 0.000 0.489 236 K N 2.612 123.018 120.400 0.010 0.000 2.472 236 K HA 0.044 4.364 4.320 -0.001 0.000 0.280 236 K C 1.657 178.257 176.600 -0.002 0.000 1.028 236 K CA 0.257 56.545 56.287 0.003 0.000 1.045 236 K CB 0.597 33.098 32.500 0.001 0.000 0.902 236 K HN 0.481 nan 8.250 nan 0.000 0.478 237 R N 1.744 122.241 120.500 -0.006 0.000 2.426 237 R HA -0.277 4.062 4.340 -0.001 0.000 0.271 237 R C -0.403 175.889 176.300 -0.013 0.000 1.159 237 R CA 1.737 57.829 56.100 -0.012 0.000 1.026 237 R CB -0.559 29.733 30.300 -0.012 0.000 0.862 237 R HN 0.667 nan 8.270 nan 0.000 0.504 238 E N -0.893 119.301 120.200 -0.011 0.000 2.410 238 E HA 0.502 4.852 4.350 -0.001 0.000 0.269 238 E C -0.974 175.618 176.600 -0.014 0.000 0.937 238 E CA -1.047 55.345 56.400 -0.014 0.000 0.793 238 E CB 2.257 31.946 29.700 -0.018 0.000 1.314 238 E HN 0.092 nan 8.360 nan 0.000 0.447 239 C N -0.040 119.247 119.300 -0.023 0.000 3.028 239 C HA 0.897 5.357 4.460 -0.001 0.000 0.338 239 C C 0.088 175.039 174.990 -0.065 0.000 1.366 239 C CA -0.598 58.401 59.018 -0.032 0.000 1.610 239 C CB 1.562 29.291 27.740 -0.018 0.000 2.063 239 C HN 0.809 nan 8.230 nan 0.000 0.463 240 G N 0.028 108.758 108.800 -0.117 0.000 2.687 240 G HA2 0.580 4.539 3.960 -0.001 0.000 0.301 240 G HA3 0.580 4.539 3.960 -0.001 0.000 0.301 240 G C -0.266 174.444 174.900 -0.317 0.000 1.416 240 G CA -0.372 44.612 45.100 -0.193 0.000 1.005 240 G HN 0.733 nan 8.290 nan 0.000 0.509 241 L N 1.012 122.125 121.223 -0.182 0.000 2.592 241 L HA 0.240 4.580 4.340 -0.001 0.000 0.227 241 L C 0.064 176.970 176.870 0.059 0.000 1.127 241 L CA -0.280 54.521 54.840 -0.065 0.000 0.884 241 L CB -0.559 41.511 42.059 0.018 0.000 1.065 241 L HN 0.757 nan 8.230 nan 0.000 0.457 242 H N -1.805 117.267 119.070 0.003 0.000 3.937 242 H HA -0.109 4.446 4.556 -0.001 0.000 0.383 242 H C 0.878 176.206 175.328 0.000 0.000 1.064 242 H CA 0.143 56.192 56.048 0.001 0.000 1.227 242 H CB -1.127 28.634 29.762 -0.002 0.000 1.358 242 H HN 0.003 nan 8.280 nan 0.000 0.387 243 E N 1.667 121.910 120.200 0.072 0.000 2.476 243 E HA -0.262 4.087 4.350 -0.001 0.000 0.241 243 E C 1.399 178.023 176.600 0.040 0.000 1.154 243 E CA 2.959 59.384 56.400 0.042 0.000 1.002 243 E CB -0.087 29.631 29.700 0.031 0.000 0.834 243 E HN 1.244 nan 8.360 nan 0.000 0.454 244 G N 0.000 108.830 108.800 0.050 0.000 5.446 244 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 244 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 244 G CA 0.000 45.119 45.100 0.032 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925