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 1qo2_1_B DATA FIRST_RESID 2 DATA SEQUENCE LVVPAIDLFR GKVARXIKGR KENTIFYEKD PVELVEKLIE EGFTLIHVVD DATA SEQUENCE LSNAIENSGE NLPVLEKLSE FAEHIQIGGG IRSLDYAEKL RKLGYRRQIV DATA SEQUENCE SSKVLEDPSF LKSLREIDVE PVFSLDTRGG RVAFKGWLAE EEIDPVSLLK DATA SEQUENCE RLKEYGLEEI VHTEIEKDGT LQEHDFSLTK KIAIEAEVKV LAAGGISSEN DATA SEQUENCE SLKTAQKVHT ETNGLLKGVI VGRAFLEGIL TVEVXKRYAR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.859 176.870 -0.018 0.000 1.165 2 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 2 L CB 0.000 42.063 42.059 0.007 0.000 0.961 3 V N 3.731 123.670 119.914 0.043 0.000 2.325 3 V HA 0.318 4.436 4.120 -0.004 0.000 0.280 3 V C -0.167 175.950 176.094 0.039 0.000 1.016 3 V CA -0.558 61.771 62.300 0.049 0.000 0.818 3 V CB 1.855 33.755 31.823 0.129 0.000 1.019 3 V HN 0.402 nan 8.190 nan 0.000 0.434 4 V N 7.745 127.625 119.914 -0.058 0.000 2.368 4 V HA 0.307 4.425 4.120 -0.004 0.000 0.266 4 V C -2.215 173.711 176.094 -0.279 0.000 1.045 4 V CA -1.924 60.306 62.300 -0.117 0.000 0.899 4 V CB 1.211 32.998 31.823 -0.060 0.000 1.006 4 V HN 0.641 nan 8.190 nan 0.000 0.470 5 P HA 0.416 nan 4.420 nan 0.000 0.271 5 P C -0.620 176.438 177.300 -0.402 0.000 1.216 5 P CA 0.083 62.685 63.100 -0.831 0.000 0.776 5 P CB 0.888 31.759 31.700 -1.381 0.000 0.881 6 A N 3.417 126.098 122.820 -0.232 0.000 2.414 6 A HA 0.845 5.163 4.320 -0.004 0.000 0.306 6 A C -0.657 176.991 177.584 0.107 0.000 1.054 6 A CA -0.712 51.340 52.037 0.026 0.000 0.724 6 A CB 0.805 19.861 19.000 0.092 0.000 1.267 6 A HN 0.617 nan 8.150 nan 0.000 0.418 7 I N -1.064 119.558 120.570 0.086 0.000 2.686 7 I HA 0.659 4.827 4.170 -0.004 0.000 0.295 7 I C -1.665 174.476 176.117 0.041 0.000 1.114 7 I CA -0.756 60.579 61.300 0.057 0.000 1.038 7 I CB 2.441 40.471 38.000 0.050 0.000 1.238 7 I HN 0.333 nan 8.210 nan 0.000 0.420 8 D N 5.735 126.158 120.400 0.038 0.000 2.181 8 D HA 0.667 5.304 4.640 -0.004 0.000 0.248 8 D C -0.728 175.626 176.300 0.091 0.000 1.020 8 D CA -0.078 53.950 54.000 0.047 0.000 0.891 8 D CB 2.685 43.504 40.800 0.032 0.000 1.187 8 D HN 0.477 nan 8.370 nan 0.000 0.443 9 L N 1.602 122.895 121.223 0.117 0.000 2.365 9 L HA 0.544 4.881 4.340 -0.004 0.000 0.273 9 L C -1.079 175.973 176.870 0.302 0.000 1.000 9 L CA -0.925 54.023 54.840 0.181 0.000 0.819 9 L CB 1.767 43.901 42.059 0.125 0.000 1.284 9 L HN 0.215 nan 8.230 nan 0.000 0.418 10 F N 3.090 123.129 119.950 0.149 0.000 2.653 10 F HA 0.419 4.943 4.527 -0.005 0.000 0.327 10 F C 0.059 176.007 175.800 0.246 0.000 1.195 10 F CA -0.877 57.229 58.000 0.176 0.000 0.993 10 F CB 0.924 40.023 39.000 0.165 0.000 1.259 10 F HN 0.487 nan 8.300 nan 0.000 0.478 11 R N 3.700 124.082 120.500 -0.196 0.000 3.422 11 R HA -0.178 4.160 4.340 -0.004 0.000 0.267 11 R C 1.022 177.282 176.300 -0.067 0.000 1.074 11 R CA 0.884 56.856 56.100 -0.214 0.000 0.718 11 R CB -1.840 28.258 30.300 -0.337 0.000 1.157 11 R HN 1.581 nan 8.270 nan 0.000 0.440 12 G N -0.534 108.271 108.800 0.009 0.000 2.189 12 G HA2 -0.386 3.572 3.960 -0.004 0.000 0.267 12 G HA3 -0.386 3.572 3.960 -0.004 0.000 0.267 12 G C 0.087 175.027 174.900 0.067 0.000 0.975 12 G CA 1.136 46.255 45.100 0.032 0.000 0.644 12 G HN 0.414 nan 8.290 nan 0.000 0.537 13 K N -0.376 120.102 120.400 0.131 0.000 2.267 13 K HA 0.637 4.955 4.320 -0.004 0.000 0.246 13 K C 0.234 177.007 176.600 0.288 0.000 0.954 13 K CA -1.030 55.373 56.287 0.193 0.000 0.824 13 K CB 2.688 35.294 32.500 0.177 0.000 1.167 13 K HN -0.000 nan 8.250 nan 0.000 0.431 14 V N 2.265 122.330 119.914 0.253 0.000 2.529 14 V HA 0.299 4.416 4.120 -0.004 0.000 0.292 14 V C 0.091 176.407 176.094 0.370 0.000 1.028 14 V CA 0.341 62.776 62.300 0.224 0.000 1.074 14 V CB 0.460 32.363 31.823 0.134 0.000 0.958 14 V HN 0.933 nan 8.190 nan 0.000 0.481 15 A N 6.028 129.015 122.820 0.278 0.000 2.567 15 A HA 0.988 5.306 4.320 -0.004 0.000 0.289 15 A C -0.481 177.187 177.584 0.141 0.000 1.177 15 A CA -0.808 51.368 52.037 0.233 0.000 0.694 15 A CB 2.119 21.180 19.000 0.102 0.000 1.292 15 A HN 0.694 nan 8.150 nan 0.000 0.425 19 K N 3.452 123.817 120.400 -0.058 0.000 3.209 19 K HA -0.208 4.110 4.320 -0.004 0.000 0.289 19 K C 0.882 177.446 176.600 -0.060 0.000 1.191 19 K CA 1.139 57.394 56.287 -0.054 0.000 0.851 19 K CB -1.840 30.631 32.500 -0.048 0.000 1.242 19 K HN 1.505 nan 8.250 nan 0.000 0.480 20 G N 0.233 108.990 108.800 -0.072 0.000 2.168 20 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.263 20 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.263 20 G C 0.009 174.851 174.900 -0.097 0.000 0.977 20 G CA 0.733 45.784 45.100 -0.081 0.000 0.659 20 G HN 0.333 nan 8.290 nan 0.000 0.533 21 R N 0.432 120.873 120.500 -0.098 0.000 2.221 21 R HA 0.281 4.619 4.340 -0.004 0.000 0.327 21 R C 1.803 178.017 176.300 -0.143 0.000 1.033 21 R CA 0.128 56.170 56.100 -0.097 0.000 0.887 21 R CB 0.829 31.087 30.300 -0.069 0.000 1.057 21 R HN 0.613 nan 8.270 nan 0.000 0.455 22 K N 2.597 122.903 120.400 -0.157 0.000 2.147 22 K HA -0.191 4.127 4.320 -0.004 0.000 0.205 22 K C 1.167 177.692 176.600 -0.124 0.000 1.049 22 K CA 1.654 57.811 56.287 -0.216 0.000 0.936 22 K CB 0.045 32.451 32.500 -0.157 0.000 0.722 22 K HN 0.643 nan 8.250 nan 0.000 0.446 23 E N 1.000 121.157 120.200 -0.070 0.000 2.515 23 E HA -0.121 4.227 4.350 -0.004 0.000 0.201 23 E C -0.104 176.466 176.600 -0.050 0.000 1.071 23 E CA 0.536 56.915 56.400 -0.036 0.000 0.880 23 E CB -0.178 29.508 29.700 -0.024 0.000 0.828 23 E HN 0.282 nan 8.360 nan 0.000 0.540 24 N N 1.204 119.851 118.700 -0.088 0.000 2.672 24 N HA 0.117 4.855 4.740 -0.004 0.000 0.295 24 N C -1.322 174.098 175.510 -0.151 0.000 1.924 24 N CA -0.112 52.881 53.050 -0.095 0.000 0.851 24 N CB 1.592 40.032 38.487 -0.079 0.000 1.281 24 N HN -0.046 nan 8.380 nan 0.000 0.494 25 T N 1.528 115.967 114.554 -0.191 0.000 2.882 25 T HA 0.577 4.925 4.350 -0.004 0.000 0.287 25 T C 0.717 175.193 174.700 -0.373 0.000 0.992 25 T CA -0.318 61.582 62.100 -0.334 0.000 1.076 25 T CB 1.202 69.817 68.868 -0.423 0.000 0.961 25 T HN 0.302 nan 8.240 nan 0.000 0.490 26 I N -0.611 119.690 120.570 -0.448 0.000 2.689 26 I HA 0.798 4.966 4.170 -0.004 0.000 0.299 26 I C -1.634 174.183 176.117 -0.501 0.000 1.059 26 I CA -1.231 59.838 61.300 -0.384 0.000 1.055 26 I CB 1.830 39.667 38.000 -0.271 0.000 1.243 26 I HN 0.373 nan 8.210 nan 0.000 0.425 27 F N 3.923 123.826 119.950 -0.078 0.000 2.520 27 F HA 0.547 5.078 4.527 0.007 0.000 0.322 27 F C -0.802 174.921 175.800 -0.128 0.000 1.103 27 F CA -0.552 57.448 58.000 0.001 0.000 0.926 27 F CB 1.671 40.696 39.000 0.042 0.000 1.154 27 F HN 0.320 nan 8.300 nan 0.000 0.453 28 Y N 0.976 121.389 120.300 0.189 0.000 2.326 28 Y HA 0.208 4.753 4.550 -0.008 0.000 0.337 28 Y C 1.317 177.271 175.900 0.089 0.000 1.023 28 Y CA -1.030 57.122 58.100 0.086 0.000 1.143 28 Y CB 1.089 39.564 38.460 0.025 0.000 1.183 28 Y HN 0.675 nan 8.280 nan 0.000 0.485 29 E N 1.017 121.309 120.200 0.153 0.000 2.526 29 E HA -0.029 4.319 4.350 -0.004 0.000 0.198 29 E C -0.342 176.314 176.600 0.093 0.000 1.091 29 E CA 0.159 56.618 56.400 0.098 0.000 0.880 29 E CB 0.061 29.791 29.700 0.050 0.000 0.873 29 E HN 0.202 nan 8.360 nan 0.000 0.527 30 K N 2.248 122.723 120.400 0.124 0.000 2.368 30 K HA 0.055 4.373 4.320 -0.004 0.000 0.282 30 K C -0.484 176.158 176.600 0.070 0.000 1.035 30 K CA -0.203 56.131 56.287 0.079 0.000 0.973 30 K CB 0.808 33.342 32.500 0.057 0.000 0.957 30 K HN 0.138 nan 8.250 nan 0.000 0.474 31 D N 4.059 124.489 120.400 0.049 0.000 2.417 31 D HA 0.014 4.652 4.640 -0.004 0.000 0.250 31 D C -1.144 175.182 176.300 0.044 0.000 1.166 31 D CA -1.435 52.594 54.000 0.047 0.000 0.881 31 D CB 0.964 41.789 40.800 0.040 0.000 1.164 31 D HN 0.190 nan 8.370 nan 0.000 0.467 32 P HA -0.189 nan 4.420 nan 0.000 0.216 32 P C 1.371 178.687 177.300 0.028 0.000 1.150 32 P CA 0.692 63.821 63.100 0.049 0.000 0.837 32 P CB 0.236 31.979 31.700 0.071 0.000 0.786 33 V N 1.087 121.029 119.914 0.046 0.000 2.323 33 V HA -0.189 3.929 4.120 -0.004 0.000 0.244 33 V C 2.621 178.694 176.094 -0.035 0.000 1.041 33 V CA 1.849 64.176 62.300 0.045 0.000 1.025 33 V CB -1.278 30.627 31.823 0.136 0.000 0.656 33 V HN 0.135 nan 8.190 nan 0.000 0.451 34 E N 0.114 120.317 120.200 0.004 0.000 2.110 34 E HA -0.237 4.110 4.350 -0.004 0.000 0.193 34 E C 2.213 178.786 176.600 -0.044 0.000 0.988 34 E CA 1.403 57.798 56.400 -0.008 0.000 0.804 34 E CB -0.205 29.507 29.700 0.020 0.000 0.745 34 E HN 0.541 nan 8.360 nan 0.000 0.458 35 L N 0.894 122.097 121.223 -0.032 0.000 1.994 35 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 35 L C 2.373 179.202 176.870 -0.067 0.000 1.071 35 L CA 1.066 55.895 54.840 -0.018 0.000 0.745 35 L CB -0.110 41.953 42.059 0.008 0.000 0.892 35 L HN -0.006 nan 8.230 nan 0.000 0.431 36 V N 0.163 119.990 119.914 -0.146 0.000 2.343 36 V HA -0.306 3.811 4.120 -0.004 0.000 0.247 36 V C 2.476 178.307 176.094 -0.439 0.000 1.051 36 V CA 2.147 64.293 62.300 -0.257 0.000 1.036 36 V CB -0.628 31.022 31.823 -0.289 0.000 0.654 36 V HN 0.570 nan 8.190 nan 0.000 0.451 37 E N 0.432 120.274 120.200 -0.597 0.000 2.058 37 E HA -0.315 4.033 4.350 -0.004 0.000 0.194 37 E C 2.324 178.817 176.600 -0.179 0.000 0.997 37 E CA 1.874 57.940 56.400 -0.556 0.000 0.801 37 E CB -0.139 29.397 29.700 -0.274 0.000 0.746 37 E HN 0.564 nan 8.360 nan 0.000 0.450 38 K N 0.296 120.641 120.400 -0.091 0.000 2.063 38 K HA -0.161 4.157 4.320 -0.004 0.000 0.208 38 K C 2.283 178.906 176.600 0.037 0.000 1.048 38 K CA 1.304 57.589 56.287 -0.003 0.000 0.928 38 K CB -0.120 32.395 32.500 0.025 0.000 0.713 38 K HN 0.172 nan 8.250 nan 0.000 0.442 39 L N 0.746 121.985 121.223 0.027 0.000 2.042 39 L HA -0.203 4.135 4.340 -0.004 0.000 0.210 39 L C 2.388 179.356 176.870 0.163 0.000 1.076 39 L CA 1.229 56.149 54.840 0.134 0.000 0.749 39 L CB -0.375 41.651 42.059 -0.056 0.000 0.893 39 L HN 0.243 nan 8.230 nan 0.000 0.432 40 I N -0.437 120.132 120.570 -0.002 0.000 2.315 40 I HA -0.229 3.939 4.170 -0.004 0.000 0.248 40 I C 2.232 178.329 176.117 -0.034 0.000 1.117 40 I CA 1.187 62.453 61.300 -0.056 0.000 1.404 40 I CB -0.275 37.687 38.000 -0.063 0.000 1.071 40 I HN 0.305 nan 8.210 nan 0.000 0.419 41 E N 0.743 120.945 120.200 0.004 0.000 2.347 41 E HA -0.163 4.185 4.350 -0.004 0.000 0.196 41 E C 1.412 178.008 176.600 -0.007 0.000 1.008 41 E CA 0.652 57.059 56.400 0.012 0.000 0.852 41 E CB -0.002 29.716 29.700 0.031 0.000 0.783 41 E HN 0.550 nan 8.360 nan 0.000 0.505 42 E N -0.405 119.799 120.200 0.007 0.000 2.489 42 E HA 0.057 4.405 4.350 -0.004 0.000 0.193 42 E C 0.938 177.417 176.600 -0.201 0.000 1.057 42 E CA 0.281 56.660 56.400 -0.035 0.000 0.866 42 E CB 0.639 30.390 29.700 0.086 0.000 0.916 42 E HN 0.352 nan 8.360 nan 0.000 0.500 43 G N 1.103 109.792 108.800 -0.185 0.000 2.179 43 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.220 43 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.220 43 G C -0.070 174.626 174.900 -0.340 0.000 0.990 43 G CA -0.563 44.375 45.100 -0.271 0.000 0.646 43 G HN 0.164 nan 8.290 nan 0.000 0.517 44 F N 2.206 122.079 119.950 -0.128 0.000 2.472 44 F HA 0.427 4.953 4.527 -0.003 0.000 0.364 44 F C 1.990 177.684 175.800 -0.176 0.000 1.090 44 F CA 0.840 58.761 58.000 -0.133 0.000 1.188 44 F CB 1.410 40.323 39.000 -0.145 0.000 1.105 44 F HN 0.100 nan 8.300 nan 0.000 0.536 45 T N 1.050 115.626 114.554 0.036 0.000 3.065 45 T HA 0.234 4.582 4.350 -0.004 0.000 0.252 45 T C 0.281 175.101 174.700 0.200 0.000 1.099 45 T CA 0.195 62.318 62.100 0.038 0.000 1.063 45 T CB 0.072 68.996 68.868 0.093 0.000 0.948 45 T HN 0.432 nan 8.240 nan 0.000 0.506 46 L N 1.491 122.806 121.223 0.153 0.000 2.470 46 L HA 0.544 4.882 4.340 -0.004 0.000 0.268 46 L C -1.805 175.119 176.870 0.089 0.000 0.964 46 L CA -1.198 53.730 54.840 0.148 0.000 0.839 46 L CB 2.112 44.242 42.059 0.119 0.000 1.276 46 L HN 0.079 nan 8.230 nan 0.000 0.403 47 I N 2.815 123.440 120.570 0.092 0.000 2.509 47 I HA 0.273 4.440 4.170 -0.004 0.000 0.293 47 I C -0.519 175.650 176.117 0.086 0.000 1.020 47 I CA -0.631 60.687 61.300 0.030 0.000 1.088 47 I CB 1.635 39.641 38.000 0.009 0.000 1.267 47 I HN 0.595 nan 8.210 nan 0.000 0.430 48 H N 5.303 124.347 119.070 -0.045 0.000 2.640 48 H HA 0.596 5.150 4.556 -0.004 0.000 0.297 48 H C -1.249 174.073 175.328 -0.011 0.000 1.073 48 H CA -0.182 55.854 56.048 -0.021 0.000 1.305 48 H CB 0.943 30.680 29.762 -0.042 0.000 1.404 48 H HN 0.285 nan 8.280 nan 0.000 0.459 49 V N 6.768 126.529 119.914 -0.255 0.000 2.409 49 V HA 0.299 4.416 4.120 -0.004 0.000 0.291 49 V C -0.633 175.299 176.094 -0.271 0.000 1.020 49 V CA -0.818 61.378 62.300 -0.174 0.000 0.848 49 V CB 1.667 33.456 31.823 -0.056 0.000 0.990 49 V HN 0.560 nan 8.190 nan 0.000 0.430 50 V N 3.449 123.259 119.914 -0.174 0.000 2.409 50 V HA 0.381 4.498 4.120 -0.004 0.000 0.291 50 V C -0.329 175.750 176.094 -0.024 0.000 1.020 50 V CA -0.591 61.635 62.300 -0.123 0.000 0.848 50 V CB 1.984 33.761 31.823 -0.076 0.000 0.990 50 V HN 0.892 nan 8.190 nan 0.000 0.430 51 D N 4.427 124.823 120.400 -0.007 0.000 2.422 51 D HA 0.230 4.868 4.640 -0.004 0.000 0.227 51 D C 0.885 177.234 176.300 0.082 0.000 1.190 51 D CA 0.036 54.067 54.000 0.051 0.000 0.905 51 D CB 1.031 41.863 40.800 0.053 0.000 1.034 51 D HN 0.465 nan 8.370 nan 0.000 0.507 52 L N 2.202 123.502 121.223 0.129 0.000 2.240 52 L HA -0.086 4.251 4.340 -0.004 0.000 0.211 52 L C 2.315 179.345 176.870 0.266 0.000 1.106 52 L CA 0.275 55.194 54.840 0.133 0.000 0.793 52 L CB -0.160 41.924 42.059 0.043 0.000 0.927 52 L HN 0.272 nan 8.230 nan 0.000 0.446 53 S N 0.254 116.177 115.700 0.372 0.000 2.356 53 S HA -0.190 4.278 4.470 -0.004 0.000 0.223 53 S C 1.787 176.475 174.600 0.148 0.000 1.032 53 S CA 1.739 60.121 58.200 0.305 0.000 1.005 53 S CB -0.269 62.985 63.200 0.089 0.000 0.867 53 S HN 0.433 nan 8.310 nan 0.000 0.449 54 N N 1.426 120.177 118.700 0.085 0.000 2.171 54 N HA 0.077 4.815 4.740 -0.004 0.000 0.184 54 N C 1.636 177.164 175.510 0.029 0.000 1.021 54 N CA 1.314 54.377 53.050 0.021 0.000 0.854 54 N CB -0.479 38.000 38.487 -0.012 0.000 0.994 54 N HN 0.302 nan 8.380 nan 0.000 0.426 55 A N 0.085 122.934 122.820 0.048 0.000 1.877 55 A HA -0.036 4.282 4.320 -0.004 0.000 0.216 55 A C 2.068 179.669 177.584 0.028 0.000 1.186 55 A CA 1.287 53.342 52.037 0.029 0.000 0.620 55 A CB -0.532 18.483 19.000 0.025 0.000 0.822 55 A HN 0.275 nan 8.150 nan 0.000 0.443 56 I N -0.622 119.977 120.570 0.048 0.000 2.585 56 I HA -0.032 4.136 4.170 -0.004 0.000 0.254 56 I C 1.691 177.848 176.117 0.065 0.000 1.129 56 I CA 1.164 62.489 61.300 0.040 0.000 1.455 56 I CB -0.153 37.851 38.000 0.006 0.000 1.111 56 I HN 0.344 nan 8.210 nan 0.000 0.433 57 E N -0.194 120.068 120.200 0.103 0.000 2.583 57 E HA 0.153 4.501 4.350 -0.004 0.000 0.213 57 E C 0.041 176.664 176.600 0.037 0.000 0.989 57 E CA -0.045 56.406 56.400 0.085 0.000 0.991 57 E CB 0.022 29.805 29.700 0.138 0.000 1.040 57 E HN 0.373 nan 8.360 nan 0.000 0.481 58 N N 1.555 120.265 118.700 0.018 0.000 2.725 58 N HA -0.183 4.555 4.740 -0.004 0.000 0.249 58 N C -0.707 174.780 175.510 -0.038 0.000 1.103 58 N CA 0.298 53.334 53.050 -0.023 0.000 0.707 58 N CB -0.399 38.072 38.487 -0.027 0.000 1.043 58 N HN 0.095 nan 8.380 nan 0.000 0.553 59 S N -1.508 114.181 115.700 -0.019 0.000 2.578 59 S HA 0.609 5.077 4.470 -0.004 0.000 0.283 59 S C 1.078 175.643 174.600 -0.059 0.000 1.195 59 S CA 0.195 58.373 58.200 -0.035 0.000 1.050 59 S CB 1.630 64.816 63.200 -0.023 0.000 1.012 59 S HN 0.335 nan 8.310 nan 0.000 0.511 60 G N 2.176 110.935 108.800 -0.069 0.000 3.523 60 G HA2 0.184 4.142 3.960 -0.004 0.000 0.270 60 G HA3 0.184 4.142 3.960 -0.004 0.000 0.270 60 G C 0.603 175.481 174.900 -0.038 0.000 1.134 60 G CA -0.321 44.737 45.100 -0.070 0.000 0.825 60 G HN 0.829 nan 8.290 nan 0.000 0.534 61 E N 0.518 120.692 120.200 -0.044 0.000 2.333 61 E HA -0.071 4.277 4.350 -0.004 0.000 0.198 61 E C 1.375 177.962 176.600 -0.022 0.000 1.007 61 E CA 0.381 56.751 56.400 -0.050 0.000 0.845 61 E CB 0.173 29.813 29.700 -0.100 0.000 0.766 61 E HN 0.247 nan 8.360 nan 0.000 0.507 62 N N 0.299 119.002 118.700 0.005 0.000 2.280 62 N HA -0.008 4.729 4.740 -0.004 0.000 0.192 62 N C 1.389 176.932 175.510 0.055 0.000 1.109 62 N CA 0.025 53.097 53.050 0.036 0.000 0.855 62 N CB 0.392 38.913 38.487 0.058 0.000 0.974 62 N HN 0.119 nan 8.380 nan 0.000 0.482 63 L N 3.089 124.344 121.223 0.052 0.000 2.012 63 L HA -0.033 4.305 4.340 -0.004 0.000 0.210 63 L C -0.786 176.132 176.870 0.080 0.000 1.073 63 L CA 2.225 57.115 54.840 0.083 0.000 0.748 63 L CB -1.334 40.767 42.059 0.069 0.000 0.891 63 L HN 0.051 nan 8.230 nan 0.000 0.431 64 P HA -0.147 nan 4.420 nan 0.000 0.215 64 P C 1.999 179.342 177.300 0.073 0.000 1.153 64 P CA 1.576 64.710 63.100 0.056 0.000 0.853 64 P CB -0.054 31.667 31.700 0.035 0.000 0.788 65 V N 0.244 120.201 119.914 0.072 0.000 2.427 65 V HA -0.181 3.937 4.120 -0.004 0.000 0.248 65 V C 2.760 178.928 176.094 0.123 0.000 1.051 65 V CA 1.402 63.755 62.300 0.089 0.000 1.048 65 V CB -1.091 30.779 31.823 0.078 0.000 0.666 65 V HN 0.027 nan 8.190 nan 0.000 0.456 66 L N -0.539 120.758 121.223 0.123 0.000 2.217 66 L HA -0.111 4.227 4.340 -0.004 0.000 0.211 66 L C 2.475 179.492 176.870 0.246 0.000 1.107 66 L CA 1.289 56.230 54.840 0.168 0.000 0.783 66 L CB -0.526 41.579 42.059 0.077 0.000 0.919 66 L HN 0.411 nan 8.230 nan 0.000 0.442 67 E N 0.334 120.636 120.200 0.169 0.000 2.107 67 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 67 E C 2.051 178.722 176.600 0.119 0.000 0.982 67 E CA 0.728 57.215 56.400 0.144 0.000 0.809 67 E CB 0.101 29.860 29.700 0.099 0.000 0.756 67 E HN 0.460 nan 8.360 nan 0.000 0.459 68 K N 0.680 121.154 120.400 0.122 0.000 2.097 68 K HA -0.052 4.266 4.320 -0.004 0.000 0.205 68 K C 2.092 178.796 176.600 0.173 0.000 1.050 68 K CA 0.773 57.132 56.287 0.119 0.000 0.938 68 K CB -0.017 32.553 32.500 0.117 0.000 0.718 68 K HN 0.106 nan 8.250 nan 0.000 0.442 69 L N 1.412 122.773 121.223 0.231 0.000 2.395 69 L HA -0.081 4.256 4.340 -0.004 0.000 0.218 69 L C 2.313 179.336 176.870 0.255 0.000 1.130 69 L CA 0.578 55.617 54.840 0.332 0.000 0.826 69 L CB -0.443 41.815 42.059 0.332 0.000 0.941 69 L HN 0.233 nan 8.230 nan 0.000 0.451 70 S N -0.709 115.061 115.700 0.115 0.000 2.493 70 S HA -0.263 4.205 4.470 -0.004 0.000 0.243 70 S C 1.697 176.174 174.600 -0.205 0.000 0.991 70 S CA 1.335 59.434 58.200 -0.168 0.000 0.957 70 S CB -0.347 62.792 63.200 -0.101 0.000 0.756 70 S HN 0.570 nan 8.310 nan 0.000 0.521 71 E N 0.312 120.405 120.200 -0.179 0.000 2.265 71 E HA -0.095 4.253 4.350 -0.004 0.000 0.196 71 E C 0.102 176.293 176.600 -0.680 0.000 0.996 71 E CA 0.939 57.053 56.400 -0.476 0.000 0.832 71 E CB -0.062 29.242 29.700 -0.659 0.000 0.756 71 E HN 0.794 nan 8.360 nan 0.000 0.491 72 F N -1.272 118.656 119.950 -0.036 0.000 2.764 72 F HA 0.439 4.963 4.527 -0.004 0.000 0.310 72 F C 1.419 177.185 175.800 -0.056 0.000 1.124 72 F CA -0.030 57.977 58.000 0.011 0.000 1.252 72 F CB 0.393 39.444 39.000 0.085 0.000 1.010 72 F HN -0.013 nan 8.300 nan 0.000 0.518 73 A N 0.915 123.653 122.820 -0.135 0.000 2.032 73 A HA -0.256 4.061 4.320 -0.004 0.000 0.221 73 A C 2.262 179.734 177.584 -0.187 0.000 1.165 73 A CA 2.146 53.950 52.037 -0.388 0.000 0.645 73 A CB -0.643 17.789 19.000 -0.946 0.000 0.807 73 A HN 0.621 nan 8.150 nan 0.000 0.453 74 E N -1.303 118.785 120.200 -0.188 0.000 2.268 74 E HA -0.214 4.134 4.350 -0.004 0.000 0.195 74 E C 0.829 177.271 176.600 -0.264 0.000 0.995 74 E CA 1.257 57.509 56.400 -0.246 0.000 0.836 74 E CB -0.383 29.108 29.700 -0.349 0.000 0.763 74 E HN 0.746 nan 8.360 nan 0.000 0.491 75 H N -0.056 119.055 119.070 0.068 0.000 2.542 75 H HA 0.396 4.950 4.556 -0.004 0.000 0.283 75 H C -0.084 175.304 175.328 0.101 0.000 1.059 75 H CA -0.061 56.040 56.048 0.089 0.000 1.162 75 H CB 0.406 30.235 29.762 0.112 0.000 1.539 75 H HN 0.149 nan 8.280 nan 0.000 0.543 76 I N 2.047 122.734 120.570 0.195 0.000 2.569 76 I HA 0.164 4.332 4.170 -0.004 0.000 0.296 76 I C -0.219 176.016 176.117 0.197 0.000 1.028 76 I CA -0.953 60.474 61.300 0.210 0.000 1.082 76 I CB 2.290 40.476 38.000 0.311 0.000 1.264 76 I HN 0.021 nan 8.210 nan 0.000 0.429 77 Q N 5.686 125.566 119.800 0.134 0.000 2.333 77 Q HA 0.645 4.983 4.340 -0.004 0.000 0.265 77 Q C -1.195 174.795 176.000 -0.016 0.000 0.989 77 Q CA -0.737 55.121 55.803 0.091 0.000 0.842 77 Q CB 2.752 31.556 28.738 0.111 0.000 1.262 77 Q HN 0.537 nan 8.270 nan 0.000 0.451 78 I N 1.957 122.494 120.570 -0.056 0.000 2.392 78 I HA 0.750 4.918 4.170 -0.004 0.000 0.295 78 I C -0.444 175.574 176.117 -0.166 0.000 0.985 78 I CA -0.155 61.028 61.300 -0.196 0.000 1.221 78 I CB 1.704 39.439 38.000 -0.442 0.000 1.366 78 I HN 0.823 nan 8.210 nan 0.000 0.467 79 G N 3.607 112.301 108.800 -0.177 0.000 2.725 79 G HA2 0.672 4.630 3.960 -0.004 0.000 0.288 79 G HA3 0.672 4.630 3.960 -0.004 0.000 0.288 79 G C -0.679 174.188 174.900 -0.054 0.000 1.399 79 G CA -0.577 44.464 45.100 -0.099 0.000 0.859 79 G HN 1.306 nan 8.290 nan 0.000 0.479 80 G N -1.661 107.138 108.800 -0.001 0.000 2.992 80 G HA2 0.485 4.442 3.960 -0.004 0.000 0.677 80 G HA3 0.485 4.442 3.960 -0.004 0.000 0.677 80 G C 0.971 175.913 174.900 0.071 0.000 1.191 80 G CA 0.774 45.890 45.100 0.026 0.000 1.178 80 G HN 2.577 nan 8.290 nan 0.000 0.506 81 G N 0.352 109.182 108.800 0.051 0.000 2.155 81 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.257 81 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.257 81 G C 0.665 175.636 174.900 0.119 0.000 0.983 81 G CA 0.455 45.583 45.100 0.047 0.000 0.676 81 G HN 1.656 nan 8.290 nan 0.000 0.528 82 I N 0.641 121.319 120.570 0.179 0.000 2.453 82 I HA 0.207 4.374 4.170 -0.004 0.000 0.300 82 I C 1.446 177.693 176.117 0.217 0.000 1.159 82 I CA 0.342 61.811 61.300 0.281 0.000 1.379 82 I CB 0.180 38.301 38.000 0.202 0.000 1.460 82 I HN 0.145 nan 8.210 nan 0.000 0.601 83 R N 3.074 123.644 120.500 0.117 0.000 2.572 83 R HA 0.164 4.502 4.340 -0.004 0.000 0.370 83 R C -0.192 175.960 176.300 -0.247 0.000 1.005 83 R CA -0.127 55.865 56.100 -0.180 0.000 1.146 83 R CB 0.696 30.896 30.300 -0.167 0.000 1.390 83 R HN 0.622 nan 8.270 nan 0.000 0.553 84 S N -1.259 114.505 115.700 0.108 0.000 2.546 84 S HA 0.354 4.822 4.470 -0.004 0.000 0.274 84 S C 0.553 175.385 174.600 0.387 0.000 1.121 84 S CA -0.899 57.403 58.200 0.170 0.000 0.887 84 S CB 1.656 64.928 63.200 0.120 0.000 1.094 84 S HN 0.032 nan 8.310 nan 0.000 0.474 85 L N 0.843 122.286 121.223 0.366 0.000 2.217 85 L HA -0.010 4.328 4.340 -0.004 0.000 0.211 85 L C 1.881 178.846 176.870 0.159 0.000 1.107 85 L CA 1.138 56.131 54.840 0.256 0.000 0.783 85 L CB -0.521 41.655 42.059 0.194 0.000 0.919 85 L HN 0.708 nan 8.230 nan 0.000 0.442 86 D N -0.752 119.744 120.400 0.160 0.000 2.097 86 D HA -0.244 4.394 4.640 -0.004 0.000 0.195 86 D C 1.919 178.326 176.300 0.178 0.000 0.989 86 D CA 1.248 55.329 54.000 0.136 0.000 0.827 86 D CB -0.068 40.803 40.800 0.119 0.000 0.966 86 D HN 0.212 nan 8.370 nan 0.000 0.456 87 Y N 1.044 121.384 120.300 0.067 0.000 2.200 87 Y HA -0.013 4.534 4.550 -0.005 0.000 0.290 87 Y C 2.088 178.024 175.900 0.061 0.000 1.137 87 Y CA 1.255 59.388 58.100 0.056 0.000 1.163 87 Y CB -0.730 37.760 38.460 0.049 0.000 0.988 87 Y HN -0.039 nan 8.280 nan 0.000 0.518 88 A N 0.047 122.876 122.820 0.014 0.000 1.908 88 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 88 A C 2.274 179.806 177.584 -0.086 0.000 1.181 88 A CA 1.978 53.960 52.037 -0.091 0.000 0.627 88 A CB -0.876 18.119 19.000 -0.008 0.000 0.818 88 A HN 0.614 nan 8.150 nan 0.000 0.445 89 E N -0.338 119.851 120.200 -0.018 0.000 2.106 89 E HA -0.214 4.134 4.350 -0.004 0.000 0.192 89 E C 2.085 178.679 176.600 -0.010 0.000 0.984 89 E CA 1.339 57.734 56.400 -0.008 0.000 0.806 89 E CB -0.120 29.592 29.700 0.019 0.000 0.750 89 E HN 0.637 nan 8.360 nan 0.000 0.458 90 K N 0.457 120.855 120.400 -0.003 0.000 2.063 90 K HA -0.159 4.158 4.320 -0.004 0.000 0.208 90 K C 2.180 178.772 176.600 -0.014 0.000 1.048 90 K CA 1.196 57.492 56.287 0.016 0.000 0.928 90 K CB -0.076 32.475 32.500 0.085 0.000 0.713 90 K HN 0.175 nan 8.250 nan 0.000 0.442 91 L N 0.345 121.492 121.223 -0.127 0.000 2.093 91 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 91 L C 2.706 179.640 176.870 0.107 0.000 1.085 91 L CA 0.916 55.728 54.840 -0.045 0.000 0.755 91 L CB -0.355 41.521 42.059 -0.305 0.000 0.904 91 L HN 0.173 nan 8.230 nan 0.000 0.435 92 R N 1.051 121.561 120.500 0.017 0.000 2.096 92 R HA -0.151 4.187 4.340 -0.004 0.000 0.235 92 R C 2.070 178.374 176.300 0.007 0.000 1.127 92 R CA 1.567 57.679 56.100 0.020 0.000 0.968 92 R CB -0.228 30.065 30.300 -0.011 0.000 0.861 92 R HN 0.213 nan 8.270 nan 0.000 0.440 93 K N -0.120 120.284 120.400 0.007 0.000 2.211 93 K HA -0.036 4.282 4.320 -0.004 0.000 0.203 93 K C 1.729 178.322 176.600 -0.012 0.000 1.050 93 K CA 1.110 57.395 56.287 -0.003 0.000 0.945 93 K CB -0.051 32.453 32.500 0.006 0.000 0.732 93 K HN 0.231 nan 8.250 nan 0.000 0.451 94 L N -0.584 120.647 121.223 0.014 0.000 2.478 94 L HA 0.015 4.353 4.340 -0.004 0.000 0.223 94 L C 1.274 178.034 176.870 -0.183 0.000 1.140 94 L CA 0.675 55.501 54.840 -0.024 0.000 0.842 94 L CB 0.060 42.189 42.059 0.116 0.000 0.953 94 L HN 0.484 nan 8.230 nan 0.000 0.452 95 G N -1.789 106.917 108.800 -0.158 0.000 2.192 95 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.193 95 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.193 95 G C -0.133 174.616 174.900 -0.253 0.000 0.999 95 G CA -0.681 44.282 45.100 -0.228 0.000 0.659 95 G HN 0.173 nan 8.290 nan 0.000 0.503 96 Y N 1.508 121.781 120.300 -0.045 0.000 2.624 96 Y HA 0.525 5.072 4.550 -0.005 0.000 0.354 96 Y C 1.815 177.685 175.900 -0.051 0.000 1.051 96 Y CA 0.013 58.086 58.100 -0.044 0.000 1.377 96 Y CB 0.582 39.007 38.460 -0.059 0.000 1.168 96 Y HN 0.141 nan 8.280 nan 0.000 0.525 97 R N 1.404 121.944 120.500 0.065 0.000 2.080 97 R HA 0.104 4.442 4.340 -0.004 0.000 0.222 97 R C 0.248 176.570 176.300 0.037 0.000 1.107 97 R CA 0.642 56.758 56.100 0.028 0.000 0.980 97 R CB 0.195 30.494 30.300 -0.003 0.000 0.879 97 R HN 0.463 nan 8.270 nan 0.000 0.439 98 R N 1.335 121.871 120.500 0.061 0.000 2.229 98 R HA 0.208 4.546 4.340 -0.004 0.000 0.328 98 R C -0.703 175.626 176.300 0.049 0.000 1.009 98 R CA -0.031 56.101 56.100 0.054 0.000 0.864 98 R CB 1.372 31.713 30.300 0.069 0.000 1.085 98 R HN 0.120 nan 8.270 nan 0.000 0.453 99 Q N 3.081 122.893 119.800 0.020 0.000 2.330 99 Q HA 0.379 4.716 4.340 -0.004 0.000 0.269 99 Q C -0.620 175.389 176.000 0.015 0.000 1.022 99 Q CA -0.889 54.911 55.803 -0.006 0.000 0.796 99 Q CB 2.461 31.177 28.738 -0.037 0.000 1.271 99 Q HN 0.350 nan 8.270 nan 0.000 0.450 100 I N 3.793 124.369 120.570 0.009 0.000 2.352 100 I HA 0.249 4.417 4.170 -0.004 0.000 0.290 100 I C 0.278 176.417 176.117 0.035 0.000 1.036 100 I CA -0.333 60.986 61.300 0.031 0.000 1.336 100 I CB 0.284 38.300 38.000 0.027 0.000 1.407 100 I HN 0.359 nan 8.210 nan 0.000 0.497 101 V N 3.199 123.150 119.914 0.061 0.000 3.001 101 V HA 0.923 5.041 4.120 -0.004 0.000 0.314 101 V C 0.110 176.206 176.094 0.004 0.000 1.099 101 V CA -0.129 62.231 62.300 0.100 0.000 0.989 101 V CB 1.727 33.695 31.823 0.241 0.000 1.040 101 V HN 0.856 nan 8.190 nan 0.000 0.434 102 S N 0.402 116.075 115.700 -0.045 0.000 5.461 102 S HA 0.041 4.509 4.470 -0.004 0.000 0.132 102 S C 1.821 176.281 174.600 -0.233 0.000 1.056 102 S CA 0.761 58.803 58.200 -0.263 0.000 1.361 102 S CB -0.329 62.590 63.200 -0.470 0.000 2.077 102 S HN 1.867 nan 8.310 nan 0.000 0.692 103 S N 2.751 118.274 115.700 -0.295 0.000 2.374 103 S HA -0.177 4.291 4.470 -0.004 0.000 0.227 103 S C 1.831 176.302 174.600 -0.215 0.000 1.037 103 S CA 1.845 59.877 58.200 -0.280 0.000 1.024 103 S CB -0.759 62.330 63.200 -0.185 0.000 0.861 103 S HN 0.488 nan 8.310 nan 0.000 0.456 104 K N 1.288 121.573 120.400 -0.192 0.000 2.148 104 K HA 0.116 4.434 4.320 -0.004 0.000 0.204 104 K C 1.867 178.344 176.600 -0.204 0.000 1.050 104 K CA 1.331 57.439 56.287 -0.298 0.000 0.942 104 K CB -0.838 31.289 32.500 -0.622 0.000 0.724 104 K HN 0.338 nan 8.250 nan 0.000 0.446 105 V N 0.965 120.852 119.914 -0.044 0.000 2.358 105 V HA -0.199 3.919 4.120 -0.004 0.000 0.246 105 V C 2.204 178.188 176.094 -0.184 0.000 1.047 105 V CA 1.593 63.880 62.300 -0.021 0.000 1.035 105 V CB -0.397 31.477 31.823 0.086 0.000 0.658 105 V HN 0.267 nan 8.190 nan 0.000 0.452 106 L N -0.369 120.704 121.223 -0.251 0.000 2.083 106 L HA -0.187 4.151 4.340 -0.004 0.000 0.209 106 L C 2.516 179.304 176.870 -0.137 0.000 1.083 106 L CA 1.656 56.274 54.840 -0.370 0.000 0.752 106 L CB -0.556 41.056 42.059 -0.745 0.000 0.899 106 L HN 0.399 nan 8.230 nan 0.000 0.433 107 E N -0.780 119.348 120.200 -0.119 0.000 2.112 107 E HA -0.129 4.218 4.350 -0.004 0.000 0.190 107 E C 0.227 176.787 176.600 -0.068 0.000 0.979 107 E CA 0.745 57.115 56.400 -0.049 0.000 0.814 107 E CB 0.265 29.917 29.700 -0.080 0.000 0.762 107 E HN 0.186 nan 8.360 nan 0.000 0.460 108 D N -0.794 119.536 120.400 -0.117 0.000 2.381 108 D HA 0.068 4.706 4.640 -0.004 0.000 0.245 108 D C -2.107 174.108 176.300 -0.141 0.000 1.297 108 D CA -2.013 51.922 54.000 -0.107 0.000 0.931 108 D CB 1.076 41.827 40.800 -0.082 0.000 1.334 108 D HN -0.207 nan 8.370 nan 0.000 0.535 109 P HA -0.181 nan 4.420 nan 0.000 0.220 109 P C 1.185 178.195 177.300 -0.485 0.000 1.144 109 P CA 0.822 63.547 63.100 -0.623 0.000 0.800 109 P CB 0.154 31.068 31.700 -1.310 0.000 0.772 110 S N -1.570 114.009 115.700 -0.201 0.000 2.474 110 S HA -0.142 4.326 4.470 -0.004 0.000 0.235 110 S C 1.801 176.484 174.600 0.139 0.000 0.997 110 S CA 0.101 58.365 58.200 0.107 0.000 0.949 110 S CB -1.591 61.700 63.200 0.151 0.000 0.766 110 S HN -0.059 nan 8.310 nan 0.000 0.517 111 F N 2.469 122.385 119.950 -0.057 0.000 2.202 111 F HA 0.011 4.535 4.527 -0.004 0.000 0.301 111 F C 1.764 177.561 175.800 -0.005 0.000 1.082 111 F CA 0.756 58.739 58.000 -0.027 0.000 1.313 111 F CB -0.510 38.464 39.000 -0.044 0.000 1.024 111 F HN 0.194 nan 8.300 nan 0.000 0.495 112 L N -0.046 121.177 121.223 0.000 0.000 2.012 112 L HA -0.270 4.067 4.340 -0.004 0.000 0.210 112 L C 2.660 179.490 176.870 -0.066 0.000 1.073 112 L CA 2.004 56.807 54.840 -0.063 0.000 0.748 112 L CB -0.766 41.304 42.059 0.018 0.000 0.891 112 L HN 0.078 nan 8.230 nan 0.000 0.431 113 K N -0.186 120.223 120.400 0.015 0.000 2.025 113 K HA -0.142 4.176 4.320 -0.004 0.000 0.207 113 K C 2.237 178.818 176.600 -0.032 0.000 1.049 113 K CA 1.608 57.903 56.287 0.014 0.000 0.933 113 K CB 0.041 32.581 32.500 0.067 0.000 0.714 113 K HN 0.131 nan 8.250 nan 0.000 0.438 114 S N 1.529 117.207 115.700 -0.036 0.000 2.387 114 S HA -0.140 4.328 4.470 -0.004 0.000 0.230 114 S C 1.857 176.375 174.600 -0.138 0.000 1.035 114 S CA 1.216 59.385 58.200 -0.052 0.000 1.014 114 S CB -0.235 62.971 63.200 0.009 0.000 0.836 114 S HN 0.269 nan 8.310 nan 0.000 0.466 115 L N 0.760 121.819 121.223 -0.273 0.000 2.056 115 L HA -0.064 4.274 4.340 -0.004 0.000 0.207 115 L C 2.633 179.415 176.870 -0.147 0.000 1.078 115 L CA 1.192 55.856 54.840 -0.292 0.000 0.749 115 L CB -0.400 41.402 42.059 -0.429 0.000 0.901 115 L HN 0.214 nan 8.230 nan 0.000 0.433 116 R N -0.009 120.428 120.500 -0.105 0.000 2.193 116 R HA -0.151 4.187 4.340 -0.004 0.000 0.229 116 R C 1.933 178.207 176.300 -0.044 0.000 1.110 116 R CA 0.922 56.987 56.100 -0.059 0.000 0.988 116 R CB -0.143 30.135 30.300 -0.036 0.000 0.871 116 R HN 0.487 nan 8.270 nan 0.000 0.458 117 E N 0.678 120.851 120.200 -0.045 0.000 2.285 117 E HA -0.092 4.256 4.350 -0.004 0.000 0.194 117 E C 1.302 177.886 176.600 -0.027 0.000 0.997 117 E CA 0.723 57.106 56.400 -0.027 0.000 0.845 117 E CB 0.134 29.824 29.700 -0.017 0.000 0.782 117 E HN 0.473 nan 8.360 nan 0.000 0.491 118 I N -1.767 118.779 120.570 -0.040 0.000 3.874 118 I HA 0.262 4.429 4.170 -0.004 0.000 0.331 118 I C -0.365 175.732 176.117 -0.034 0.000 1.489 118 I CA -0.278 61.002 61.300 -0.033 0.000 1.187 118 I CB 0.063 38.042 38.000 -0.034 0.000 1.150 118 I HN -0.171 nan 8.210 nan 0.000 0.412 119 D N 1.104 121.484 120.400 -0.033 0.000 2.723 119 D HA -0.162 4.476 4.640 -0.004 0.000 0.236 119 D C -0.781 175.500 176.300 -0.031 0.000 1.138 119 D CA 0.586 54.569 54.000 -0.028 0.000 0.676 119 D CB -0.816 39.971 40.800 -0.022 0.000 1.069 119 D HN 0.282 nan 8.370 nan 0.000 0.430 120 V N 0.871 120.759 119.914 -0.044 0.000 2.555 120 V HA 0.473 4.590 4.120 -0.004 0.000 0.302 120 V C 0.330 176.400 176.094 -0.040 0.000 1.038 120 V CA -0.783 61.490 62.300 -0.045 0.000 0.887 120 V CB 1.888 33.666 31.823 -0.074 0.000 0.991 120 V HN 0.201 nan 8.190 nan 0.000 0.434 121 E N 7.579 127.768 120.200 -0.018 0.000 2.001 121 E HA 0.333 4.681 4.350 -0.004 0.000 0.279 121 E C -2.488 174.112 176.600 -0.000 0.000 1.045 121 E CA -2.178 54.220 56.400 -0.004 0.000 0.833 121 E CB 1.135 30.843 29.700 0.014 0.000 1.077 121 E HN 0.382 nan 8.360 nan 0.000 0.397 122 P HA 0.071 nan 4.420 nan 0.000 0.282 122 P C -0.779 176.559 177.300 0.064 0.000 1.274 122 P CA -0.340 62.763 63.100 0.004 0.000 0.770 122 P CB 1.097 32.773 31.700 -0.040 0.000 0.867 123 V N 5.916 125.881 119.914 0.086 0.000 2.370 123 V HA 0.245 4.363 4.120 -0.004 0.000 0.283 123 V C 0.144 176.339 176.094 0.168 0.000 1.023 123 V CA -0.685 61.689 62.300 0.123 0.000 0.857 123 V CB 0.822 32.706 31.823 0.103 0.000 0.985 123 V HN 0.430 nan 8.190 nan 0.000 0.443 124 F N 4.878 124.859 119.950 0.051 0.000 2.438 124 F HA 0.430 4.955 4.527 -0.003 0.000 0.356 124 F C 0.916 176.772 175.800 0.094 0.000 1.099 124 F CA -0.463 57.568 58.000 0.052 0.000 1.185 124 F CB 1.237 40.258 39.000 0.036 0.000 1.115 124 F HN 0.529 nan 8.300 nan 0.000 0.526 125 S N 7.579 122.920 115.700 -0.598 0.000 2.409 125 S HA 0.411 4.879 4.470 -0.004 0.000 0.308 125 S C -0.759 173.555 174.600 -0.477 0.000 1.080 125 S CA -0.862 57.125 58.200 -0.356 0.000 1.081 125 S CB 0.697 63.803 63.200 -0.158 0.000 1.009 125 S HN 0.700 nan 8.310 nan 0.000 0.502 126 L N 3.274 124.409 121.223 -0.145 0.000 2.261 126 L HA 0.539 4.877 4.340 -0.004 0.000 0.289 126 L C -1.130 175.756 176.870 0.026 0.000 1.059 126 L CA 0.034 54.944 54.840 0.118 0.000 0.816 126 L CB 0.361 42.599 42.059 0.297 0.000 1.191 126 L HN 0.506 nan 8.230 nan 0.000 0.431 127 D N 3.179 123.379 120.400 -0.334 0.000 2.198 127 D HA 0.588 5.225 4.640 -0.004 0.000 0.245 127 D C -0.054 175.999 176.300 -0.412 0.000 1.079 127 D CA 0.144 53.898 54.000 -0.410 0.000 0.854 127 D CB 1.642 42.117 40.800 -0.540 0.000 1.148 127 D HN 0.699 nan 8.370 nan 0.000 0.456 128 T N -0.542 113.907 114.554 -0.175 0.000 2.883 128 T HA 0.761 5.109 4.350 -0.004 0.000 0.296 128 T C -0.567 174.071 174.700 -0.103 0.000 1.117 128 T CA -1.133 60.911 62.100 -0.093 0.000 1.006 128 T CB 2.332 71.266 68.868 0.109 0.000 1.191 128 T HN 0.354 nan 8.240 nan 0.000 0.508 129 R N -0.256 120.198 120.500 -0.075 0.000 2.508 129 R HA 0.512 4.850 4.340 -0.004 0.000 0.283 129 R C 0.615 176.884 176.300 -0.051 0.000 1.120 129 R CA 0.310 56.364 56.100 -0.077 0.000 0.958 129 R CB 0.865 31.119 30.300 -0.077 0.000 1.215 129 R HN 1.561 nan 8.270 nan 0.000 0.427 130 G N 2.066 110.833 108.800 -0.055 0.000 2.179 130 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.257 130 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.257 130 G C 0.787 175.673 174.900 -0.024 0.000 1.010 130 G CA 0.658 45.735 45.100 -0.040 0.000 0.736 130 G HN 1.728 nan 8.290 nan 0.000 0.513 131 G N -1.800 106.990 108.800 -0.017 0.000 2.176 131 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.253 131 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.253 131 G C 0.357 175.261 174.900 0.007 0.000 0.979 131 G CA 0.984 46.085 45.100 0.001 0.000 0.641 131 G HN 1.093 nan 8.290 nan 0.000 0.530 132 R N -0.245 120.255 120.500 0.001 0.000 2.604 132 R HA 0.591 4.928 4.340 -0.004 0.000 0.287 132 R C 0.256 176.555 176.300 -0.001 0.000 0.970 132 R CA -0.865 55.242 56.100 0.012 0.000 0.946 132 R CB 2.083 32.389 30.300 0.010 0.000 1.127 132 R HN 0.053 nan 8.270 nan 0.000 0.473 133 V N 1.977 121.911 119.914 0.034 0.000 2.540 133 V HA 0.171 4.289 4.120 -0.004 0.000 0.297 133 V C 0.288 176.352 176.094 -0.050 0.000 1.024 133 V CA 0.330 62.629 62.300 -0.002 0.000 1.105 133 V CB 0.892 32.830 31.823 0.191 0.000 0.938 133 V HN 0.910 nan 8.190 nan 0.000 0.482 134 A N 6.553 129.208 122.820 -0.275 0.000 2.646 134 A HA 0.760 5.078 4.320 -0.004 0.000 0.312 134 A C -1.000 176.397 177.584 -0.312 0.000 1.245 134 A CA -0.321 51.602 52.037 -0.190 0.000 0.755 134 A CB 0.120 19.034 19.000 -0.143 0.000 1.132 134 A HN 0.544 nan 8.150 nan 0.000 0.458 135 F N 1.019 121.036 119.950 0.112 0.000 2.495 135 F HA 0.417 4.941 4.527 -0.004 0.000 0.327 135 F C 1.320 177.182 175.800 0.103 0.000 1.103 135 F CA -0.944 57.103 58.000 0.078 0.000 0.949 135 F CB 2.188 41.220 39.000 0.052 0.000 1.142 135 F HN 0.561 nan 8.300 nan 0.000 0.457 136 K N 1.879 122.442 120.400 0.272 0.000 2.127 136 K HA -0.122 4.195 4.320 -0.004 0.000 0.208 136 K C 1.124 177.834 176.600 0.183 0.000 1.047 136 K CA 1.461 57.849 56.287 0.169 0.000 0.927 136 K CB -0.173 32.394 32.500 0.112 0.000 0.716 136 K HN 0.770 nan 8.250 nan 0.000 0.450 137 G N -0.841 108.091 108.800 0.219 0.000 4.232 137 G HA2 0.236 4.194 3.960 -0.004 0.000 0.304 137 G HA3 0.236 4.194 3.960 -0.004 0.000 0.304 137 G C -0.902 174.275 174.900 0.462 0.000 1.295 137 G CA -0.382 44.857 45.100 0.232 0.000 1.398 137 G HN 0.323 nan 8.290 nan 0.000 0.571 138 W N 1.294 122.657 121.300 0.105 0.000 0.419 138 W HA 0.092 4.750 4.660 -0.003 0.000 0.134 138 W C 1.060 177.641 176.519 0.102 0.000 0.587 138 W CA -0.650 56.765 57.345 0.116 0.000 0.268 138 W CB -0.886 28.691 29.460 0.196 0.000 0.666 138 W HN 0.275 nan 8.180 nan 0.000 0.320 139 L N 0.419 121.760 121.223 0.198 0.000 2.217 139 L HA 0.032 4.370 4.340 -0.004 0.000 0.211 139 L C 2.128 179.011 176.870 0.022 0.000 1.107 139 L CA 1.591 56.495 54.840 0.107 0.000 0.783 139 L CB -0.502 41.607 42.059 0.083 0.000 0.919 139 L HN 0.104 nan 8.230 nan 0.000 0.442 140 A N -1.512 121.296 122.820 -0.021 0.000 2.345 140 A HA 0.091 4.408 4.320 -0.004 0.000 0.225 140 A C 0.735 178.225 177.584 -0.157 0.000 1.243 140 A CA -0.087 51.910 52.037 -0.067 0.000 0.875 140 A CB -0.102 18.868 19.000 -0.050 0.000 0.929 140 A HN 0.077 nan 8.150 nan 0.000 0.502 141 E N 0.550 120.591 120.200 -0.265 0.000 2.343 141 E HA 0.134 4.482 4.350 -0.004 0.000 0.269 141 E C 0.473 176.860 176.600 -0.354 0.000 1.047 141 E CA -0.111 55.982 56.400 -0.513 0.000 0.874 141 E CB 0.670 29.627 29.700 -1.239 0.000 1.033 141 E HN 0.523 nan 8.360 nan 0.000 0.409 142 E N 1.474 121.472 120.200 -0.337 0.000 2.038 142 E HA -0.209 4.138 4.350 -0.004 0.000 0.195 142 E C 0.188 176.711 176.600 -0.129 0.000 1.000 142 E CA 1.074 57.362 56.400 -0.188 0.000 0.803 142 E CB 0.085 29.696 29.700 -0.148 0.000 0.750 142 E HN 0.261 nan 8.360 nan 0.000 0.448 143 E N 0.761 120.872 120.200 -0.148 0.000 2.146 143 E HA 0.131 4.479 4.350 -0.004 0.000 0.282 143 E C -0.031 176.657 176.600 0.147 0.000 0.989 143 E CA -0.137 56.276 56.400 0.021 0.000 0.799 143 E CB 0.658 30.423 29.700 0.108 0.000 1.088 143 E HN 0.292 nan 8.360 nan 0.000 0.397 144 I N 0.511 121.161 120.570 0.134 0.000 3.966 144 I HA 0.425 4.592 4.170 -0.004 0.000 0.324 144 I C 0.046 176.243 176.117 0.134 0.000 1.517 144 I CA -0.470 60.937 61.300 0.178 0.000 1.117 144 I CB 0.640 38.706 38.000 0.111 0.000 1.190 144 I HN 0.258 nan 8.210 nan 0.000 0.466 145 D N 3.228 123.702 120.400 0.124 0.000 2.313 145 D HA 0.247 4.885 4.640 -0.004 0.000 0.239 145 D C -1.677 174.682 176.300 0.098 0.000 1.142 145 D CA -1.675 52.376 54.000 0.085 0.000 0.847 145 D CB 2.169 43.007 40.800 0.063 0.000 1.082 145 D HN -0.044 nan 8.370 nan 0.000 0.480 146 P HA -0.212 nan 4.420 nan 0.000 0.216 146 P C 1.648 178.978 177.300 0.050 0.000 1.167 146 P CA 0.848 63.980 63.100 0.054 0.000 0.914 146 P CB 0.318 32.003 31.700 -0.025 0.000 0.793 147 V N -0.440 119.489 119.914 0.026 0.000 2.332 147 V HA -0.246 3.872 4.120 -0.004 0.000 0.248 147 V C 2.372 178.490 176.094 0.041 0.000 1.055 147 V CA 2.455 64.770 62.300 0.025 0.000 1.038 147 V CB -1.473 30.360 31.823 0.016 0.000 0.651 147 V HN 0.165 nan 8.190 nan 0.000 0.450 148 S N 0.136 115.869 115.700 0.056 0.000 2.368 148 S HA -0.179 4.289 4.470 -0.004 0.000 0.225 148 S C 1.890 176.539 174.600 0.082 0.000 1.030 148 S CA 1.731 59.971 58.200 0.066 0.000 0.999 148 S CB -0.459 62.785 63.200 0.074 0.000 0.844 148 S HN 0.459 nan 8.310 nan 0.000 0.459 149 L N 2.139 123.428 121.223 0.110 0.000 1.989 149 L HA -0.047 4.291 4.340 -0.004 0.000 0.211 149 L C 1.993 178.872 176.870 0.015 0.000 1.071 149 L CA 1.698 56.603 54.840 0.108 0.000 0.749 149 L CB -0.766 41.387 42.059 0.156 0.000 0.890 149 L HN 0.280 nan 8.230 nan 0.000 0.431 150 L N -0.720 120.512 121.223 0.015 0.000 2.046 150 L HA -0.239 4.099 4.340 -0.004 0.000 0.208 150 L C 2.627 179.495 176.870 -0.004 0.000 1.077 150 L CA 1.512 56.340 54.840 -0.020 0.000 0.747 150 L CB -0.692 41.381 42.059 0.023 0.000 0.896 150 L HN 0.285 nan 8.230 nan 0.000 0.432 151 K N -0.205 120.208 120.400 0.020 0.000 2.063 151 K HA -0.224 4.094 4.320 -0.004 0.000 0.208 151 K C 2.280 178.901 176.600 0.035 0.000 1.048 151 K CA 1.297 57.599 56.287 0.025 0.000 0.928 151 K CB -0.197 32.320 32.500 0.029 0.000 0.713 151 K HN 0.207 nan 8.250 nan 0.000 0.442 152 R N 1.158 121.688 120.500 0.050 0.000 2.081 152 R HA -0.084 4.254 4.340 -0.004 0.000 0.235 152 R C 2.176 178.562 176.300 0.143 0.000 1.131 152 R CA 1.145 57.301 56.100 0.093 0.000 0.960 152 R CB -0.156 30.209 30.300 0.108 0.000 0.856 152 R HN 0.153 nan 8.270 nan 0.000 0.436 153 L N 0.467 121.718 121.223 0.048 0.000 2.291 153 L HA -0.095 4.243 4.340 -0.004 0.000 0.214 153 L C 2.230 179.156 176.870 0.092 0.000 1.120 153 L CA 1.015 55.877 54.840 0.038 0.000 0.799 153 L CB -0.268 41.646 42.059 -0.241 0.000 0.925 153 L HN 0.146 nan 8.230 nan 0.000 0.446 154 K N -0.053 120.373 120.400 0.044 0.000 2.211 154 K HA -0.127 4.191 4.320 -0.004 0.000 0.203 154 K C 1.804 178.414 176.600 0.017 0.000 1.050 154 K CA 0.691 56.995 56.287 0.029 0.000 0.945 154 K CB 0.045 32.553 32.500 0.014 0.000 0.732 154 K HN 0.247 nan 8.250 nan 0.000 0.451 155 E N 0.029 120.229 120.200 0.000 0.000 2.265 155 E HA -0.152 4.196 4.350 -0.004 0.000 0.196 155 E C 0.874 177.323 176.600 -0.252 0.000 0.996 155 E CA 1.150 57.464 56.400 -0.144 0.000 0.832 155 E CB -0.019 29.544 29.700 -0.229 0.000 0.756 155 E HN 0.446 nan 8.360 nan 0.000 0.491 156 Y N -0.473 119.810 120.300 -0.027 0.000 2.532 156 Y HA 0.285 4.833 4.550 -0.003 0.000 0.283 156 Y C 1.491 177.375 175.900 -0.027 0.000 1.181 156 Y CA 0.349 58.434 58.100 -0.024 0.000 1.256 156 Y CB 0.721 39.164 38.460 -0.028 0.000 1.112 156 Y HN 0.085 nan 8.280 nan 0.000 0.521 157 G N 0.345 109.186 108.800 0.069 0.000 2.141 157 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.231 157 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.231 157 G C -0.135 174.788 174.900 0.038 0.000 0.984 157 G CA -0.173 44.951 45.100 0.040 0.000 0.660 157 G HN 0.246 nan 8.290 nan 0.000 0.525 158 L N 0.538 121.786 121.223 0.042 0.000 2.455 158 L HA 0.592 4.929 4.340 -0.004 0.000 0.272 158 L C 1.079 177.971 176.870 0.037 0.000 1.174 158 L CA 1.154 56.014 54.840 0.033 0.000 0.869 158 L CB 0.601 42.661 42.059 0.002 0.000 1.130 158 L HN 0.315 nan 8.230 nan 0.000 0.474 159 E N 2.280 122.509 120.200 0.048 0.000 2.444 159 E HA 0.163 4.511 4.350 -0.004 0.000 0.209 159 E C -0.376 176.262 176.600 0.063 0.000 0.806 159 E CA -0.003 56.425 56.400 0.047 0.000 1.240 159 E CB 0.886 30.609 29.700 0.038 0.000 1.238 159 E HN 0.702 nan 8.360 nan 0.000 0.591 160 E N 1.205 121.454 120.200 0.082 0.000 2.356 160 E HA 0.482 4.830 4.350 -0.004 0.000 0.275 160 E C -1.364 175.318 176.600 0.137 0.000 0.904 160 E CA -0.647 55.811 56.400 0.097 0.000 0.757 160 E CB 1.909 31.659 29.700 0.084 0.000 1.232 160 E HN 0.122 nan 8.360 nan 0.000 0.442 161 I N -0.772 119.883 120.570 0.142 0.000 3.174 161 I HA 0.655 4.823 4.170 -0.004 0.000 0.313 161 I C -1.413 174.782 176.117 0.130 0.000 1.155 161 I CA -1.129 60.276 61.300 0.175 0.000 0.977 161 I CB 2.176 40.316 38.000 0.232 0.000 1.248 161 I HN 0.243 nan 8.210 nan 0.000 0.453 162 V N 2.382 122.361 119.914 0.108 0.000 2.384 162 V HA 0.333 4.451 4.120 -0.004 0.000 0.287 162 V C -0.544 175.614 176.094 0.108 0.000 1.020 162 V CA -0.309 62.029 62.300 0.063 0.000 0.850 162 V CB 1.041 32.873 31.823 0.015 0.000 0.987 162 V HN 0.752 nan 8.190 nan 0.000 0.436 163 H N 3.797 122.871 119.070 0.007 0.000 2.581 163 H HA 0.437 4.991 4.556 -0.003 0.000 0.308 163 H C -0.857 174.478 175.328 0.012 0.000 1.040 163 H CA -0.469 55.590 56.048 0.019 0.000 1.231 163 H CB 1.088 30.882 29.762 0.053 0.000 1.396 163 H HN 0.613 nan 8.280 nan 0.000 0.467 164 T N 5.424 119.844 114.554 -0.224 0.000 2.758 164 T HA 0.117 4.464 4.350 -0.004 0.000 0.285 164 T C -0.036 174.434 174.700 -0.383 0.000 0.981 164 T CA -0.729 61.206 62.100 -0.274 0.000 0.965 164 T CB 1.081 69.862 68.868 -0.145 0.000 0.927 164 T HN 0.652 nan 8.240 nan 0.000 0.448 165 E N 2.915 122.872 120.200 -0.404 0.000 1.936 165 E HA 0.166 4.514 4.350 -0.004 0.000 0.267 165 E C 1.521 177.993 176.600 -0.214 0.000 1.076 165 E CA -0.226 55.960 56.400 -0.357 0.000 0.870 165 E CB 0.251 29.653 29.700 -0.497 0.000 1.093 165 E HN 0.716 nan 8.360 nan 0.000 0.411 166 I N 0.792 121.260 120.570 -0.171 0.000 2.530 166 I HA -0.229 3.938 4.170 -0.004 0.000 0.257 166 I C 1.808 177.865 176.117 -0.100 0.000 1.179 166 I CA 1.186 62.413 61.300 -0.123 0.000 1.440 166 I CB -0.153 37.779 38.000 -0.114 0.000 1.087 166 I HN 0.321 nan 8.210 nan 0.000 0.440 167 E N 2.013 122.150 120.200 -0.105 0.000 2.478 167 E HA -0.098 4.249 4.350 -0.004 0.000 0.194 167 E C 1.323 177.876 176.600 -0.079 0.000 1.045 167 E CA 0.281 56.631 56.400 -0.083 0.000 0.868 167 E CB -0.136 29.517 29.700 -0.078 0.000 0.885 167 E HN 0.522 nan 8.360 nan 0.000 0.505 168 K N 1.211 121.554 120.400 -0.094 0.000 2.007 168 K HA -0.005 4.313 4.320 -0.004 0.000 0.206 168 K C 0.297 176.866 176.600 -0.052 0.000 1.047 168 K CA 0.519 56.758 56.287 -0.078 0.000 0.937 168 K CB -0.653 31.789 32.500 -0.096 0.000 0.718 168 K HN 0.135 nan 8.250 nan 0.000 0.438 169 D N 0.311 120.682 120.400 -0.048 0.000 2.583 169 D HA 0.087 4.724 4.640 -0.004 0.000 0.232 169 D C 1.153 177.435 176.300 -0.031 0.000 1.128 169 D CA 1.594 55.574 54.000 -0.033 0.000 0.859 169 D CB 0.315 41.095 40.800 -0.033 0.000 1.169 169 D HN 0.492 nan 8.370 nan 0.000 0.481 170 G N 1.489 110.276 108.800 -0.022 0.000 2.176 170 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.253 170 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.253 170 G C 0.598 175.486 174.900 -0.021 0.000 0.979 170 G CA 0.722 45.809 45.100 -0.021 0.000 0.641 170 G HN 0.836 nan 8.290 nan 0.000 0.530 171 T N -2.346 112.194 114.554 -0.023 0.000 2.905 171 T HA 0.722 5.070 4.350 -0.004 0.000 0.283 171 T C 1.220 175.910 174.700 -0.016 0.000 1.031 171 T CA -0.406 61.681 62.100 -0.022 0.000 1.002 171 T CB 1.568 70.418 68.868 -0.029 0.000 1.200 171 T HN 0.283 nan 8.240 nan 0.000 0.560 172 L N 0.076 121.290 121.223 -0.015 0.000 2.612 172 L HA 0.187 4.525 4.340 -0.004 0.000 0.230 172 L C 0.871 177.736 176.870 -0.009 0.000 1.140 172 L CA 0.194 55.028 54.840 -0.009 0.000 0.896 172 L CB -0.142 41.913 42.059 -0.008 0.000 1.065 172 L HN 0.495 nan 8.230 nan 0.000 0.447 173 Q N 0.950 120.740 119.800 -0.017 0.000 2.257 173 Q HA 0.325 4.663 4.340 -0.004 0.000 0.255 173 Q C -0.349 175.639 176.000 -0.020 0.000 0.920 173 Q CA 0.009 55.799 55.803 -0.022 0.000 0.927 173 Q CB 2.031 30.746 28.738 -0.038 0.000 1.229 173 Q HN 0.297 nan 8.270 nan 0.000 0.433 174 E N 0.448 120.646 120.200 -0.003 0.000 2.267 174 E HA 0.159 4.507 4.350 -0.004 0.000 0.258 174 E C -0.593 176.004 176.600 -0.004 0.000 1.074 174 E CA -0.783 55.631 56.400 0.023 0.000 0.915 174 E CB 0.721 30.461 29.700 0.067 0.000 1.186 174 E HN 0.439 nan 8.360 nan 0.000 0.439 175 H N 0.754 119.769 119.070 -0.092 0.000 3.001 175 H HA -0.067 4.487 4.556 -0.004 0.000 0.334 175 H C -0.605 174.570 175.328 -0.255 0.000 1.034 175 H CA 0.402 56.286 56.048 -0.274 0.000 1.420 175 H CB 0.486 29.931 29.762 -0.528 0.000 1.405 175 H HN 0.207 nan 8.280 nan 0.000 0.593 176 D N 4.610 124.656 120.400 -0.591 0.000 2.411 176 D HA -0.009 4.629 4.640 -0.004 0.000 0.225 176 D C -0.105 176.068 176.300 -0.210 0.000 1.156 176 D CA -0.211 53.634 54.000 -0.258 0.000 0.874 176 D CB -0.227 40.441 40.800 -0.220 0.000 1.034 176 D HN 0.500 nan 8.370 nan 0.000 0.502 177 F N 1.695 121.738 119.950 0.155 0.000 2.780 177 F HA -0.021 4.503 4.527 -0.004 0.000 0.299 177 F C 2.536 178.408 175.800 0.120 0.000 1.146 177 F CA 0.069 58.194 58.000 0.207 0.000 1.428 177 F CB 0.135 39.234 39.000 0.164 0.000 1.115 177 F HN 0.331 nan 8.300 nan 0.000 0.583 178 S N 0.291 116.110 115.700 0.197 0.000 2.371 178 S HA -0.125 4.343 4.470 -0.004 0.000 0.224 178 S C 2.200 176.858 174.600 0.096 0.000 1.029 178 S CA 0.866 59.143 58.200 0.129 0.000 0.978 178 S CB -0.285 62.964 63.200 0.081 0.000 0.833 178 S HN 0.443 nan 8.310 nan 0.000 0.466 179 L N 0.825 122.088 121.223 0.065 0.000 1.994 179 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 179 L C 2.513 179.425 176.870 0.070 0.000 1.071 179 L CA 1.935 56.803 54.840 0.046 0.000 0.745 179 L CB -1.055 41.023 42.059 0.033 0.000 0.892 179 L HN 0.353 nan 8.230 nan 0.000 0.431 180 T N -0.382 114.270 114.554 0.164 0.000 2.720 180 T HA -0.278 4.069 4.350 -0.004 0.000 0.268 180 T C 1.831 176.630 174.700 0.164 0.000 1.037 180 T CA 1.848 64.089 62.100 0.234 0.000 1.144 180 T CB -0.135 68.970 68.868 0.396 0.000 0.864 180 T HN 0.280 nan 8.240 nan 0.000 0.444 181 K N 1.080 121.592 120.400 0.186 0.000 2.026 181 K HA -0.135 4.183 4.320 -0.004 0.000 0.208 181 K C 2.407 179.056 176.600 0.082 0.000 1.048 181 K CA 1.370 57.743 56.287 0.142 0.000 0.929 181 K CB -0.135 32.452 32.500 0.144 0.000 0.713 181 K HN 0.205 nan 8.250 nan 0.000 0.439 182 K N 0.935 121.373 120.400 0.063 0.000 2.063 182 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 182 K C 2.040 178.649 176.600 0.014 0.000 1.048 182 K CA 1.662 57.969 56.287 0.033 0.000 0.928 182 K CB -0.164 32.350 32.500 0.024 0.000 0.713 182 K HN 0.207 nan 8.250 nan 0.000 0.442 183 I N 1.092 121.657 120.570 -0.009 0.000 2.226 183 I HA -0.249 3.919 4.170 -0.004 0.000 0.245 183 I C 2.599 178.715 176.117 -0.001 0.000 1.100 183 I CA 1.136 62.411 61.300 -0.042 0.000 1.374 183 I CB -0.410 37.495 38.000 -0.157 0.000 1.057 183 I HN 0.279 nan 8.210 nan 0.000 0.413 184 A N 1.223 124.060 122.820 0.028 0.000 1.858 184 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 184 A C 2.284 179.890 177.584 0.037 0.000 1.190 184 A CA 1.592 53.657 52.037 0.047 0.000 0.617 184 A CB -0.814 18.229 19.000 0.073 0.000 0.827 184 A HN 0.364 nan 8.150 nan 0.000 0.443 185 I N -0.629 119.962 120.570 0.035 0.000 2.202 185 I HA -0.229 3.939 4.170 -0.004 0.000 0.242 185 I C 2.543 178.673 176.117 0.021 0.000 1.091 185 I CA 1.602 62.918 61.300 0.027 0.000 1.368 185 I CB -0.485 37.532 38.000 0.027 0.000 1.058 185 I HN 0.423 nan 8.210 nan 0.000 0.410 186 E N 0.950 121.161 120.200 0.018 0.000 2.072 186 E HA -0.123 4.225 4.350 -0.004 0.000 0.190 186 E C 2.230 178.840 176.600 0.015 0.000 0.982 186 E CA 1.203 57.612 56.400 0.015 0.000 0.803 186 E CB -0.125 29.582 29.700 0.012 0.000 0.755 186 E HN 0.478 nan 8.360 nan 0.000 0.453 187 A N 0.807 123.636 122.820 0.016 0.000 2.123 187 A HA -0.078 4.240 4.320 -0.004 0.000 0.214 187 A C 0.266 177.863 177.584 0.022 0.000 1.152 187 A CA 0.293 52.341 52.037 0.019 0.000 0.728 187 A CB -0.135 18.876 19.000 0.019 0.000 0.814 187 A HN 0.236 nan 8.150 nan 0.000 0.464 188 E N -0.999 119.215 120.200 0.023 0.000 2.257 188 E HA -0.128 4.219 4.350 -0.004 0.000 0.217 188 E C -0.410 176.208 176.600 0.030 0.000 1.248 188 E CA 0.400 56.815 56.400 0.024 0.000 0.691 188 E CB -2.421 27.290 29.700 0.018 0.000 1.185 188 E HN 0.923 nan 8.360 nan 0.000 0.377 189 V N -3.073 116.865 119.914 0.039 0.000 3.078 189 V HA 0.566 4.684 4.120 -0.004 0.000 0.311 189 V C 0.061 176.191 176.094 0.060 0.000 1.138 189 V CA -1.341 60.989 62.300 0.051 0.000 1.007 189 V CB 2.192 34.052 31.823 0.063 0.000 1.045 189 V HN 0.138 nan 8.190 nan 0.000 0.432 190 K N 1.306 121.745 120.400 0.066 0.000 2.237 190 K HA 0.745 5.063 4.320 -0.004 0.000 0.270 190 K C -1.038 175.617 176.600 0.090 0.000 1.015 190 K CA -0.380 55.952 56.287 0.074 0.000 0.949 190 K CB 1.661 34.202 32.500 0.069 0.000 0.976 190 K HN 0.627 nan 8.250 nan 0.000 0.472 191 V N 3.518 123.492 119.914 0.100 0.000 2.841 191 V HA 0.384 4.502 4.120 -0.004 0.000 0.310 191 V C -0.775 175.381 176.094 0.104 0.000 1.090 191 V CA -0.971 61.397 62.300 0.112 0.000 0.930 191 V CB 1.895 33.798 31.823 0.132 0.000 1.014 191 V HN 0.595 nan 8.190 nan 0.000 0.425 192 L N 3.272 124.543 121.223 0.080 0.000 2.325 192 L HA 0.802 5.140 4.340 -0.004 0.000 0.281 192 L C 0.297 177.166 176.870 -0.001 0.000 1.004 192 L CA -0.561 54.299 54.840 0.033 0.000 0.823 192 L CB 1.826 43.886 42.059 0.001 0.000 1.236 192 L HN 0.829 nan 8.230 nan 0.000 0.415 193 A N 3.241 126.035 122.820 -0.043 0.000 2.331 193 A HA 0.864 5.181 4.320 -0.004 0.000 0.283 193 A C -0.199 177.197 177.584 -0.313 0.000 1.142 193 A CA -0.098 51.804 52.037 -0.226 0.000 0.812 193 A CB 1.040 19.776 19.000 -0.441 0.000 1.074 193 A HN 0.787 nan 8.150 nan 0.000 0.497 194 A N 0.945 123.584 122.820 -0.303 0.000 2.566 194 A HA 0.938 5.255 4.320 -0.004 0.000 0.292 194 A C 0.211 177.736 177.584 -0.099 0.000 1.112 194 A CA -0.138 51.771 52.037 -0.215 0.000 0.707 194 A CB 1.010 19.888 19.000 -0.204 0.000 1.302 194 A HN 2.829 nan 8.150 nan 0.000 0.409 195 G N -0.868 107.890 108.800 -0.069 0.000 3.307 195 G HA2 0.479 4.436 3.960 -0.004 0.000 0.686 195 G HA3 0.479 4.436 3.960 -0.004 0.000 0.686 195 G C 1.296 176.216 174.900 0.033 0.000 0.983 195 G CA 0.812 45.892 45.100 -0.033 0.000 0.804 195 G HN 2.887 nan 8.290 nan 0.000 0.531 196 G N 0.378 109.175 108.800 -0.006 0.000 2.198 196 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.260 196 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.260 196 G C 0.424 175.350 174.900 0.043 0.000 1.025 196 G CA 0.507 45.613 45.100 0.010 0.000 0.769 196 G HN 1.675 nan 8.290 nan 0.000 0.507 197 I N 2.197 122.776 120.570 0.015 0.000 2.257 197 I HA 0.333 4.501 4.170 -0.004 0.000 0.290 197 I C 1.175 177.298 176.117 0.009 0.000 1.137 197 I CA 0.517 61.827 61.300 0.017 0.000 1.255 197 I CB 0.011 37.995 38.000 -0.027 0.000 1.485 197 I HN 0.349 nan 8.210 nan 0.000 0.534 198 S N 1.477 117.187 115.700 0.016 0.000 2.847 198 S HA 0.248 4.715 4.470 -0.004 0.000 0.254 198 S C 0.388 174.990 174.600 0.002 0.000 1.039 198 S CA -0.399 57.806 58.200 0.009 0.000 1.113 198 S CB 0.270 63.476 63.200 0.010 0.000 1.092 198 S HN 0.498 nan 8.310 nan 0.000 0.620 199 S N 0.161 115.855 115.700 -0.010 0.000 2.618 199 S HA 0.542 5.010 4.470 -0.004 0.000 0.277 199 S C 0.315 174.867 174.600 -0.080 0.000 1.138 199 S CA -0.582 57.603 58.200 -0.025 0.000 0.844 199 S CB 1.743 64.938 63.200 -0.009 0.000 1.127 199 S HN 0.124 nan 8.310 nan 0.000 0.474 200 E N 0.810 120.955 120.200 -0.091 0.000 2.204 200 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 200 E C 1.529 177.996 176.600 -0.221 0.000 0.989 200 E CA 1.258 57.539 56.400 -0.199 0.000 0.824 200 E CB -0.202 29.454 29.700 -0.073 0.000 0.756 200 E HN 0.686 nan 8.360 nan 0.000 0.477 201 N N -0.195 118.447 118.700 -0.097 0.000 2.120 201 N HA -0.115 4.623 4.740 -0.004 0.000 0.188 201 N C 1.626 177.092 175.510 -0.074 0.000 1.024 201 N CA 1.693 54.706 53.050 -0.062 0.000 0.852 201 N CB -0.093 38.387 38.487 -0.012 0.000 1.003 201 N HN -0.043 nan 8.380 nan 0.000 0.424 202 S N -0.158 115.514 115.700 -0.047 0.000 2.402 202 S HA 0.033 4.501 4.470 -0.004 0.000 0.229 202 S C 1.802 176.324 174.600 -0.130 0.000 1.021 202 S CA 0.591 58.810 58.200 0.032 0.000 0.974 202 S CB -0.191 63.086 63.200 0.128 0.000 0.800 202 S HN 0.325 nan 8.310 nan 0.000 0.484 203 L N 0.880 121.937 121.223 -0.276 0.000 2.156 203 L HA -0.047 4.291 4.340 -0.004 0.000 0.208 203 L C 2.387 179.010 176.870 -0.410 0.000 1.095 203 L CA 1.055 55.626 54.840 -0.449 0.000 0.770 203 L CB -0.386 41.156 42.059 -0.863 0.000 0.914 203 L HN 0.229 nan 8.230 nan 0.000 0.439 204 K N -0.447 119.755 120.400 -0.331 0.000 2.057 204 K HA -0.103 4.214 4.320 -0.004 0.000 0.206 204 K C 2.116 178.642 176.600 -0.123 0.000 1.050 204 K CA 1.690 57.931 56.287 -0.078 0.000 0.935 204 K CB -0.189 32.305 32.500 -0.008 0.000 0.715 204 K HN 0.226 nan 8.250 nan 0.000 0.439 205 T N 1.126 115.555 114.554 -0.209 0.000 2.746 205 T HA -0.139 4.209 4.350 -0.004 0.000 0.267 205 T C 1.975 176.338 174.700 -0.561 0.000 1.039 205 T CA 1.352 63.278 62.100 -0.289 0.000 1.142 205 T CB -0.249 68.484 68.868 -0.225 0.000 0.866 205 T HN 0.311 nan 8.240 nan 0.000 0.444 206 A N 1.425 123.731 122.820 -0.856 0.000 1.883 206 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 206 A C 2.283 179.684 177.584 -0.307 0.000 1.186 206 A CA 2.090 53.599 52.037 -0.880 0.000 0.624 206 A CB -0.852 17.788 19.000 -0.599 0.000 0.822 206 A HN 0.427 nan 8.150 nan 0.000 0.444 207 Q N 0.195 119.899 119.800 -0.160 0.000 2.135 207 Q HA -0.191 4.147 4.340 -0.004 0.000 0.204 207 Q C 1.985 178.007 176.000 0.037 0.000 0.981 207 Q CA 2.404 58.209 55.803 0.003 0.000 0.856 207 Q CB -0.345 28.447 28.738 0.089 0.000 0.902 207 Q HN 0.701 nan 8.270 nan 0.000 0.425 208 K N -1.000 119.379 120.400 -0.034 0.000 2.057 208 K HA -0.074 4.243 4.320 -0.004 0.000 0.206 208 K C 1.785 178.381 176.600 -0.008 0.000 1.050 208 K CA 1.406 57.684 56.287 -0.015 0.000 0.935 208 K CB 0.027 32.507 32.500 -0.033 0.000 0.715 208 K HN 0.171 nan 8.250 nan 0.000 0.439 209 V N 0.740 120.628 119.914 -0.044 0.000 2.515 209 V HA -0.198 3.920 4.120 -0.004 0.000 0.250 209 V C 2.252 178.377 176.094 0.052 0.000 1.058 209 V CA 2.086 64.391 62.300 0.008 0.000 1.064 209 V CB -0.728 31.107 31.823 0.020 0.000 0.675 209 V HN 0.486 nan 8.190 nan 0.000 0.461 210 H N 0.972 120.019 119.070 -0.039 0.000 2.352 210 H HA -0.163 4.392 4.556 -0.003 0.000 0.299 210 H C 2.287 177.614 175.328 -0.001 0.000 1.097 210 H CA 2.473 58.516 56.048 -0.010 0.000 1.311 210 H CB -0.275 29.476 29.762 -0.017 0.000 1.377 210 H HN 0.367 nan 8.280 nan 0.000 0.504 211 T N 0.181 114.720 114.554 -0.024 0.000 2.770 211 T HA -0.103 4.245 4.350 -0.004 0.000 0.263 211 T C 1.779 176.438 174.700 -0.069 0.000 1.039 211 T CA 1.425 63.478 62.100 -0.078 0.000 1.142 211 T CB -0.160 68.709 68.868 0.002 0.000 0.868 211 T HN 0.466 nan 8.240 nan 0.000 0.435 212 E N 0.835 121.018 120.200 -0.028 0.000 2.118 212 E HA -0.114 4.233 4.350 -0.004 0.000 0.195 212 E C 2.056 178.643 176.600 -0.021 0.000 0.992 212 E CA 1.537 57.928 56.400 -0.015 0.000 0.804 212 E CB -0.099 29.605 29.700 0.007 0.000 0.741 212 E HN 0.588 nan 8.360 nan 0.000 0.458 213 T N -1.556 112.981 114.554 -0.029 0.000 3.235 213 T HA 0.078 4.426 4.350 -0.004 0.000 0.251 213 T C 0.508 175.169 174.700 -0.065 0.000 1.060 213 T CA 0.121 62.207 62.100 -0.024 0.000 0.949 213 T CB -0.124 68.751 68.868 0.011 0.000 1.020 213 T HN 0.055 nan 8.240 nan 0.000 0.564 214 N N 1.173 119.810 118.700 -0.106 0.000 2.710 214 N HA -0.207 4.531 4.740 -0.004 0.000 0.249 214 N C 1.112 176.510 175.510 -0.185 0.000 1.059 214 N CA 1.392 54.360 53.050 -0.135 0.000 0.720 214 N CB -1.506 36.938 38.487 -0.071 0.000 0.983 214 N HN 1.074 nan 8.380 nan 0.000 0.544 215 G N -1.762 106.846 108.800 -0.320 0.000 2.175 215 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.244 215 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.244 215 G C 0.861 175.740 174.900 -0.034 0.000 0.982 215 G CA 0.348 45.278 45.100 -0.283 0.000 0.641 215 G HN 0.446 nan 8.290 nan 0.000 0.527 216 L N -0.534 120.679 121.223 -0.017 0.000 2.042 216 L HA 0.104 4.442 4.340 -0.004 0.000 0.210 216 L C 1.599 178.518 176.870 0.081 0.000 1.076 216 L CA 1.435 56.296 54.840 0.035 0.000 0.749 216 L CB -0.153 41.924 42.059 0.030 0.000 0.893 216 L HN 0.417 nan 8.230 nan 0.000 0.432 217 L N 0.413 121.700 121.223 0.106 0.000 2.312 217 L HA 0.081 4.419 4.340 -0.004 0.000 0.287 217 L C 1.077 178.101 176.870 0.256 0.000 1.091 217 L CA 0.393 55.334 54.840 0.167 0.000 0.846 217 L CB 0.560 42.732 42.059 0.188 0.000 1.219 217 L HN -0.027 nan 8.230 nan 0.000 0.439 218 K N 3.502 124.021 120.400 0.198 0.000 2.211 218 K HA 0.278 4.596 4.320 -0.004 0.000 0.203 218 K C 0.820 177.485 176.600 0.107 0.000 1.050 218 K CA 0.691 57.100 56.287 0.204 0.000 0.945 218 K CB -0.031 32.542 32.500 0.122 0.000 0.732 218 K HN 0.929 nan 8.250 nan 0.000 0.451 219 G N -0.143 108.700 108.800 0.070 0.000 2.398 219 G HA2 0.198 4.156 3.960 -0.004 0.000 0.251 219 G HA3 0.198 4.156 3.960 -0.004 0.000 0.251 219 G C -1.574 173.331 174.900 0.008 0.000 1.277 219 G CA -0.413 44.673 45.100 -0.023 0.000 0.927 219 G HN 0.098 nan 8.290 nan 0.000 0.477 220 V N -2.041 117.858 119.914 -0.026 0.000 3.141 220 V HA 0.903 5.021 4.120 -0.004 0.000 0.312 220 V C -0.474 175.568 176.094 -0.088 0.000 1.157 220 V CA -1.292 60.981 62.300 -0.045 0.000 1.041 220 V CB 1.898 33.709 31.823 -0.020 0.000 1.071 220 V HN 0.906 nan 8.190 nan 0.000 0.441 221 I N 1.731 122.219 120.570 -0.137 0.000 2.389 221 I HA 0.528 4.696 4.170 -0.004 0.000 0.288 221 I C -0.888 175.140 176.117 -0.149 0.000 0.999 221 I CA -0.896 60.295 61.300 -0.181 0.000 1.129 221 I CB 2.050 39.865 38.000 -0.308 0.000 1.288 221 I HN 0.469 nan 8.210 nan 0.000 0.444 222 V N 6.128 125.954 119.914 -0.147 0.000 2.328 222 V HA 0.484 4.601 4.120 -0.004 0.000 0.278 222 V C 0.671 176.743 176.094 -0.037 0.000 1.021 222 V CA -0.163 62.083 62.300 -0.090 0.000 0.838 222 V CB 0.773 32.539 31.823 -0.095 0.000 0.999 222 V HN 1.009 nan 8.190 nan 0.000 0.447 223 G N 3.653 112.462 108.800 0.016 0.000 2.495 223 G HA2 0.069 4.027 3.960 -0.004 0.000 0.219 223 G HA3 0.069 4.027 3.960 -0.004 0.000 0.219 223 G C 1.198 176.146 174.900 0.080 0.000 1.875 223 G CA 0.340 45.484 45.100 0.073 0.000 0.757 223 G HN 0.552 nan 8.290 nan 0.000 0.682 224 R N 0.455 120.973 120.500 0.030 0.000 2.112 224 R HA -0.141 4.196 4.340 -0.004 0.000 0.242 224 R C 2.650 178.963 176.300 0.021 0.000 1.137 224 R CA 2.244 58.356 56.100 0.020 0.000 0.944 224 R CB -0.592 29.716 30.300 0.014 0.000 0.857 224 R HN 0.302 nan 8.270 nan 0.000 0.435 225 A N -0.008 122.833 122.820 0.035 0.000 2.019 225 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 225 A C 1.902 179.525 177.584 0.066 0.000 1.164 225 A CA 1.285 53.346 52.037 0.039 0.000 0.644 225 A CB -0.695 18.326 19.000 0.035 0.000 0.805 225 A HN 0.610 nan 8.150 nan 0.000 0.449 226 F N 0.355 120.261 119.950 -0.074 0.000 2.118 226 F HA 0.021 4.548 4.527 -0.000 0.000 0.293 226 F C 1.765 177.500 175.800 -0.108 0.000 1.102 226 F CA 1.339 59.279 58.000 -0.100 0.000 1.247 226 F CB -0.564 38.348 39.000 -0.147 0.000 1.017 226 F HN 0.100 nan 8.300 nan 0.000 0.475 227 L N 0.281 121.184 121.223 -0.533 0.000 2.131 227 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 227 L C 2.043 178.738 176.870 -0.291 0.000 1.092 227 L CA 1.212 55.623 54.840 -0.715 0.000 0.759 227 L CB -0.636 40.968 42.059 -0.758 0.000 0.903 227 L HN 0.173 nan 8.230 nan 0.000 0.435 228 E N -0.114 120.024 120.200 -0.104 0.000 2.489 228 E HA 0.031 4.379 4.350 -0.004 0.000 0.193 228 E C 1.522 178.106 176.600 -0.025 0.000 1.057 228 E CA 0.738 57.143 56.400 0.008 0.000 0.866 228 E CB 0.358 30.078 29.700 0.033 0.000 0.916 228 E HN 0.484 nan 8.360 nan 0.000 0.500 229 G N 1.692 110.446 108.800 -0.076 0.000 2.155 229 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.257 229 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.257 229 G C 1.046 175.948 174.900 0.004 0.000 0.983 229 G CA 0.622 45.699 45.100 -0.038 0.000 0.676 229 G HN 0.364 nan 8.290 nan 0.000 0.528 230 I N -0.560 120.017 120.570 0.010 0.000 2.202 230 I HA 0.073 4.241 4.170 -0.004 0.000 0.242 230 I C 1.434 177.570 176.117 0.032 0.000 1.091 230 I CA 1.076 62.388 61.300 0.019 0.000 1.368 230 I CB -0.063 37.947 38.000 0.017 0.000 1.058 230 I HN 0.129 nan 8.210 nan 0.000 0.410 231 L N 1.683 122.936 121.223 0.050 0.000 2.294 231 L HA 0.240 4.578 4.340 -0.004 0.000 0.283 231 L C 0.317 177.252 176.870 0.108 0.000 1.015 231 L CA -0.610 54.270 54.840 0.066 0.000 0.831 231 L CB 1.448 43.542 42.059 0.058 0.000 1.217 231 L HN 0.201 nan 8.230 nan 0.000 0.420 232 T N -0.734 113.881 114.554 0.102 0.000 2.898 232 T HA 0.115 4.463 4.350 -0.004 0.000 0.301 232 T C 1.492 176.298 174.700 0.177 0.000 1.049 232 T CA -0.565 61.611 62.100 0.126 0.000 1.095 232 T CB 1.483 70.409 68.868 0.097 0.000 0.976 232 T HN 0.397 nan 8.240 nan 0.000 0.539 233 V N -0.533 119.512 119.914 0.219 0.000 2.594 233 V HA -0.079 4.039 4.120 -0.004 0.000 0.253 233 V C 2.201 178.453 176.094 0.264 0.000 1.069 233 V CA 1.508 63.987 62.300 0.300 0.000 1.082 233 V CB -1.305 30.727 31.823 0.347 0.000 0.680 233 V HN 0.861 nan 8.190 nan 0.000 0.469 234 E N 0.798 121.098 120.200 0.166 0.000 2.047 234 E HA 0.016 4.364 4.350 -0.004 0.000 0.191 234 E C 1.214 177.887 176.600 0.121 0.000 0.987 234 E CA 0.930 57.396 56.400 0.110 0.000 0.799 234 E CB -0.380 29.367 29.700 0.078 0.000 0.752 234 E HN 0.571 nan 8.360 nan 0.000 0.449 238 R N -0.080 120.425 120.500 0.007 0.000 2.096 238 R HA -0.046 4.292 4.340 -0.004 0.000 0.235 238 R C 0.968 177.157 176.300 -0.185 0.000 1.127 238 R CA 1.858 57.904 56.100 -0.092 0.000 0.968 238 R CB -0.149 30.092 30.300 -0.098 0.000 0.861 238 R HN 0.238 nan 8.270 nan 0.000 0.440 239 Y N -0.802 119.481 120.300 -0.027 0.000 2.529 239 Y HA 0.197 4.744 4.550 -0.004 0.000 0.290 239 Y C 1.674 177.536 175.900 -0.063 0.000 1.177 239 Y CA 0.498 58.573 58.100 -0.042 0.000 1.305 239 Y CB 0.528 38.967 38.460 -0.036 0.000 1.047 239 Y HN 0.192 nan 8.280 nan 0.000 0.522 240 A N 0.100 122.939 122.820 0.033 0.000 2.308 240 A HA 0.443 4.761 4.320 -0.004 0.000 0.217 240 A C 1.649 179.193 177.584 -0.067 0.000 1.216 240 A CA 0.589 52.614 52.037 -0.019 0.000 0.864 240 A CB -0.783 18.199 19.000 -0.031 0.000 0.902 240 A HN 0.360 nan 8.150 nan 0.000 0.499 241 R N 0.000 120.450 120.500 -0.084 0.000 2.786 241 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 241 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 241 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535