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 3c6k_1_D DATA FIRST_RESID 5 DATA SEQUENCE GSRHSTLDFM LXXXXDGETI LKGLQSIFQE QGMAESVHTW QDHGYLATYT DATA SEQUENCE NKNGSFANLR IYPHGLVLLD LQSYDGDAQG KEEIDSILNK VEERMKELXX DATA SEQUENCE XXXGRVKRLP PIVRGGAIDR YWPTADGRLV EYDIDEVVYD EDSPYQNIKI DATA SEQUENCE LHSKQFGNIL ILSGDVNLAE SDLAYTRAIM GSGKEDYTGK DVLILGGGDG DATA SEQUENCE GILCEIVKLK PKMVTMVEID QMVIDGCKKY MRKXXXDVLD NLKGDCYQVL DATA SEQUENCE IEDCIPVLKR YAKEGREFDY VINDLTAVPI STSPXXXSTW EFLRLILDLS DATA SEQUENCE MKVLKQDGKY FTQGNCVNLT EALSLYEEQL GRLYCPVEFS KEIVCVPSYL DATA SEQUENCE ELWVFYTVWK KAK 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.868 174.900 -0.053 0.000 0.946 5 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 6 S N -0.774 114.908 115.700 -0.031 0.000 2.561 6 S HA 0.665 5.135 4.470 0.000 0.000 0.303 6 S C -0.205 174.405 174.600 0.017 0.000 1.110 6 S CA -0.644 57.547 58.200 -0.016 0.000 1.034 6 S CB 1.365 64.560 63.200 -0.008 0.000 1.010 6 S HN 0.781 nan 8.310 nan 0.000 0.482 7 R N 2.951 123.464 120.500 0.022 0.000 2.254 7 R HA 0.314 4.654 4.340 0.000 0.000 0.318 7 R C -1.014 175.303 176.300 0.029 0.000 1.031 7 R CA -0.373 55.748 56.100 0.035 0.000 0.905 7 R CB 0.409 30.725 30.300 0.027 0.000 1.050 7 R HN 0.823 nan 8.270 nan 0.000 0.456 8 H N 1.809 120.850 119.070 -0.049 0.000 2.541 8 H HA 0.332 4.888 4.556 0.000 0.000 0.316 8 H C -1.111 174.188 175.328 -0.047 0.000 1.043 8 H CA -0.206 55.801 56.048 -0.069 0.000 1.232 8 H CB 1.117 30.834 29.762 -0.076 0.000 1.406 8 H HN 0.508 nan 8.280 nan 0.000 0.469 9 S N 3.276 118.780 115.700 -0.326 0.000 2.509 9 S HA 0.450 4.920 4.470 0.000 0.000 0.297 9 S C -0.496 173.983 174.600 -0.203 0.000 1.118 9 S CA -0.681 57.417 58.200 -0.168 0.000 1.074 9 S CB 1.436 64.566 63.200 -0.117 0.000 1.038 9 S HN 0.808 nan 8.310 nan 0.000 0.498 10 T N 0.002 114.524 114.554 -0.053 0.000 2.907 10 T HA 0.792 5.142 4.350 0.000 0.000 0.292 10 T C -1.183 173.496 174.700 -0.035 0.000 1.043 10 T CA -0.845 61.246 62.100 -0.016 0.000 1.003 10 T CB 1.365 70.270 68.868 0.062 0.000 1.084 10 T HN 0.362 nan 8.240 nan 0.000 0.483 11 L N 1.631 122.829 121.223 -0.042 0.000 2.516 11 L HA 0.617 4.957 4.340 0.000 0.000 0.267 11 L C -2.072 174.666 176.870 -0.221 0.000 0.957 11 L CA -0.388 54.358 54.840 -0.156 0.000 0.860 11 L CB 2.045 44.041 42.059 -0.105 0.000 1.265 11 L HN 0.764 nan 8.230 nan 0.000 0.403 12 D N 4.822 125.011 120.400 -0.352 0.000 2.278 12 D HA 0.546 5.186 4.640 0.000 0.000 0.245 12 D C -1.137 174.860 176.300 -0.505 0.000 1.052 12 D CA 0.427 54.277 54.000 -0.251 0.000 0.834 12 D CB 1.457 42.200 40.800 -0.095 0.000 1.194 12 D HN 0.202 nan 8.370 nan 0.000 0.481 13 F N 1.044 121.041 119.950 0.079 0.000 2.493 13 F HA 0.440 4.967 4.527 0.000 0.000 0.329 13 F C 0.010 175.856 175.800 0.076 0.000 1.126 13 F CA -1.030 57.012 58.000 0.070 0.000 0.937 13 F CB 1.346 40.388 39.000 0.071 0.000 1.146 13 F HN -0.064 nan 8.300 nan 0.000 0.442 14 M N 5.235 124.959 119.600 0.208 0.000 2.036 14 M HA 0.446 4.926 4.480 0.000 0.000 0.337 14 M C -0.727 175.661 176.300 0.148 0.000 1.012 14 M CA 0.012 55.401 55.300 0.148 0.000 0.962 14 M CB 0.766 33.416 32.600 0.084 0.000 1.423 14 M HN 0.424 nan 8.290 nan 0.000 0.405 21 G N 2.368 111.247 108.800 0.132 0.000 2.440 21 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 21 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 21 G C 1.073 176.033 174.900 0.100 0.000 1.154 21 G CA 1.073 46.293 45.100 0.199 0.000 0.767 21 G HN 0.611 nan 8.290 nan 0.000 0.552 22 E N 0.168 120.417 120.200 0.081 0.000 2.208 22 E HA -0.096 4.254 4.350 0.000 0.000 0.193 22 E C 2.249 178.790 176.600 -0.098 0.000 0.988 22 E CA 1.373 57.684 56.400 -0.148 0.000 0.828 22 E CB -0.228 29.459 29.700 -0.021 0.000 0.763 22 E HN 0.363 nan 8.360 nan 0.000 0.478 23 T N 1.275 115.814 114.554 -0.025 0.000 2.821 23 T HA -0.045 4.305 4.350 0.000 0.000 0.267 23 T C 1.934 176.616 174.700 -0.029 0.000 1.046 23 T CA 1.106 63.193 62.100 -0.021 0.000 1.139 23 T CB -0.091 68.776 68.868 -0.001 0.000 0.871 23 T HN 0.179 nan 8.240 nan 0.000 0.454 24 I N 0.564 121.120 120.570 -0.024 0.000 2.252 24 I HA -0.096 4.075 4.170 0.000 0.000 0.245 24 I C 2.282 178.385 176.117 -0.023 0.000 1.102 24 I CA 0.645 61.929 61.300 -0.025 0.000 1.385 24 I CB -0.355 37.641 38.000 -0.007 0.000 1.064 24 I HN 0.147 nan 8.210 nan 0.000 0.414 25 L N 1.187 122.370 121.223 -0.067 0.000 1.971 25 L HA -0.242 4.098 4.340 0.000 0.000 0.215 25 L C 2.465 179.319 176.870 -0.026 0.000 1.072 25 L CA 2.007 56.799 54.840 -0.080 0.000 0.758 25 L CB -0.679 41.206 42.059 -0.290 0.000 0.889 25 L HN 0.079 nan 8.230 nan 0.000 0.433 26 K N -0.302 120.065 120.400 -0.056 0.000 2.097 26 K HA -0.017 4.303 4.320 0.000 0.000 0.206 26 K C 2.044 178.643 176.600 -0.001 0.000 1.049 26 K CA 1.238 57.512 56.287 -0.022 0.000 0.933 26 K CB -1.079 31.400 32.500 -0.035 0.000 0.717 26 K HN 0.550 nan 8.250 nan 0.000 0.442 27 G N 1.021 109.814 108.800 -0.011 0.000 2.471 27 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 27 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 27 G C 1.506 176.399 174.900 -0.012 0.000 1.125 27 G CA 0.273 45.363 45.100 -0.017 0.000 0.775 27 G HN 0.164 nan 8.290 nan 0.000 0.548 28 L N -0.782 120.456 121.223 0.024 0.000 2.463 28 L HA 0.128 4.469 4.340 0.000 0.000 0.219 28 L C 2.774 179.719 176.870 0.124 0.000 1.088 28 L CA -0.012 54.861 54.840 0.056 0.000 0.849 28 L CB -0.232 41.910 42.059 0.139 0.000 1.012 28 L HN 0.158 nan 8.230 nan 0.000 0.468 29 Q N 0.612 120.501 119.800 0.149 0.000 2.084 29 Q HA -0.335 4.005 4.340 0.000 0.000 0.215 29 Q C 2.375 178.451 176.000 0.125 0.000 1.020 29 Q CA 2.784 58.697 55.803 0.184 0.000 0.887 29 Q CB -0.418 28.389 28.738 0.114 0.000 0.975 29 Q HN 0.649 nan 8.270 nan 0.000 0.413 30 S N 0.190 115.912 115.700 0.036 0.000 2.400 30 S HA -0.152 4.318 4.470 0.000 0.000 0.232 30 S C 1.924 176.482 174.600 -0.071 0.000 1.025 30 S CA 1.199 59.396 58.200 -0.005 0.000 0.993 30 S CB -0.601 62.587 63.200 -0.020 0.000 0.808 30 S HN 0.326 nan 8.310 nan 0.000 0.478 31 I N 0.427 120.889 120.570 -0.179 0.000 2.264 31 I HA -0.167 4.003 4.170 0.000 0.000 0.248 31 I C 2.105 177.960 176.117 -0.437 0.000 1.111 31 I CA 1.569 62.650 61.300 -0.365 0.000 1.382 31 I CB -0.429 37.223 38.000 -0.581 0.000 1.060 31 I HN 0.227 nan 8.210 nan 0.000 0.418 32 F N 0.325 120.145 119.950 -0.217 0.000 2.149 32 F HA -0.106 4.421 4.527 0.000 0.000 0.294 32 F C 2.688 178.426 175.800 -0.104 0.000 1.095 32 F CA 0.932 58.773 58.000 -0.266 0.000 1.276 32 F CB -0.852 37.725 39.000 -0.704 0.000 1.023 32 F HN -0.062 nan 8.300 nan 0.000 0.480 33 Q N 0.447 120.320 119.800 0.123 0.000 2.135 33 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 33 Q C 2.072 178.097 176.000 0.043 0.000 0.981 33 Q CA 1.877 57.737 55.803 0.096 0.000 0.856 33 Q CB -0.397 28.396 28.738 0.091 0.000 0.902 33 Q HN 0.630 nan 8.270 nan 0.000 0.425 34 E N -0.083 120.119 120.200 0.002 0.000 2.347 34 E HA -0.172 4.178 4.350 0.000 0.000 0.196 34 E C 1.296 177.886 176.600 -0.015 0.000 1.008 34 E CA 0.571 56.962 56.400 -0.015 0.000 0.852 34 E CB 0.072 29.749 29.700 -0.039 0.000 0.783 34 E HN 0.247 nan 8.360 nan 0.000 0.505 35 Q N 0.155 119.948 119.800 -0.011 0.000 2.403 35 Q HA 0.104 4.444 4.340 0.000 0.000 0.203 35 Q C 1.184 177.204 176.000 0.033 0.000 0.932 35 Q CA 0.844 56.649 55.803 0.003 0.000 0.945 35 Q CB 1.063 29.799 28.738 -0.003 0.000 1.045 35 Q HN 0.573 nan 8.270 nan 0.000 0.511 36 G N 0.789 109.615 108.800 0.045 0.000 2.157 36 G HA2 -0.279 3.681 3.960 0.000 0.000 0.239 36 G HA3 -0.279 3.681 3.960 0.000 0.000 0.239 36 G C 0.207 175.154 174.900 0.078 0.000 0.982 36 G CA 0.196 45.326 45.100 0.051 0.000 0.650 36 G HN 0.261 nan 8.290 nan 0.000 0.527 37 M N 0.989 120.659 119.600 0.117 0.000 2.243 37 M HA 0.536 5.016 4.480 0.000 0.000 0.341 37 M C 0.843 177.248 176.300 0.175 0.000 1.130 37 M CA 0.502 55.901 55.300 0.165 0.000 1.162 37 M CB 1.078 33.822 32.600 0.241 0.000 1.497 37 M HN 0.472 nan 8.290 nan 0.000 0.456 38 A N 2.402 125.311 122.820 0.150 0.000 2.309 38 A HA 0.400 4.720 4.320 0.000 0.000 0.298 38 A C -0.538 177.107 177.584 0.101 0.000 1.165 38 A CA -0.513 51.587 52.037 0.105 0.000 0.821 38 A CB 0.511 19.541 19.000 0.050 0.000 1.102 38 A HN 0.821 nan 8.150 nan 0.000 0.500 39 E N 1.829 122.056 120.200 0.045 0.000 2.176 39 E HA 0.501 4.851 4.350 0.000 0.000 0.267 39 E C -1.184 175.310 176.600 -0.177 0.000 0.893 39 E CA -0.307 56.011 56.400 -0.136 0.000 0.761 39 E CB 1.154 30.865 29.700 0.019 0.000 1.133 39 E HN 0.500 nan 8.360 nan 0.000 0.409 40 S N 2.829 118.367 115.700 -0.270 0.000 2.478 40 S HA 0.399 4.869 4.470 0.000 0.000 0.312 40 S C -0.768 173.705 174.600 -0.210 0.000 1.094 40 S CA -0.656 57.431 58.200 -0.188 0.000 1.081 40 S CB 1.526 64.636 63.200 -0.149 0.000 1.007 40 S HN 0.370 nan 8.310 nan 0.000 0.475 41 V N 4.546 124.380 119.914 -0.134 0.000 2.417 41 V HA 0.370 4.490 4.120 0.000 0.000 0.291 41 V C -0.038 176.028 176.094 -0.046 0.000 1.024 41 V CA -0.735 61.512 62.300 -0.089 0.000 0.861 41 V CB 1.324 33.106 31.823 -0.068 0.000 0.985 41 V HN 0.850 nan 8.190 nan 0.000 0.436 42 H N 3.708 122.692 119.070 -0.144 0.000 2.476 42 H HA 0.522 5.078 4.556 0.000 0.000 0.328 42 H C -0.443 174.769 175.328 -0.194 0.000 1.073 42 H CA -0.194 55.699 56.048 -0.258 0.000 1.229 42 H CB 1.904 31.393 29.762 -0.455 0.000 1.432 42 H HN 0.772 nan 8.280 nan 0.000 0.477 43 T N 2.792 116.958 114.554 -0.646 0.000 2.823 43 T HA 0.278 4.628 4.350 0.000 0.000 0.279 43 T C -0.104 174.231 174.700 -0.608 0.000 0.998 43 T CA -0.895 60.969 62.100 -0.392 0.000 0.994 43 T CB 1.104 69.892 68.868 -0.133 0.000 0.960 43 T HN 0.442 nan 8.240 nan 0.000 0.448 44 W N 1.741 122.864 121.300 -0.294 0.000 2.415 44 W HA 0.286 4.946 4.660 0.000 0.000 0.355 44 W C 1.604 178.033 176.519 -0.150 0.000 1.161 44 W CA -0.752 56.517 57.345 -0.126 0.000 1.315 44 W CB 1.389 30.887 29.460 0.063 0.000 1.261 44 W HN 0.885 nan 8.180 nan 0.000 0.636 45 Q N 0.407 120.303 119.800 0.159 0.000 1.948 45 Q HA -0.199 4.141 4.340 0.000 0.000 0.205 45 Q C 0.868 176.851 176.000 -0.030 0.000 0.992 45 Q CA 1.860 57.685 55.803 0.036 0.000 0.849 45 Q CB 0.022 28.785 28.738 0.043 0.000 0.918 45 Q HN 0.423 nan 8.270 nan 0.000 0.421 46 D N -2.280 118.062 120.400 -0.096 0.000 2.538 46 D HA 0.047 4.687 4.640 0.000 0.000 0.231 46 D C -0.083 175.974 176.300 -0.406 0.000 1.229 46 D CA 0.084 53.939 54.000 -0.243 0.000 0.828 46 D CB 0.100 40.750 40.800 -0.249 0.000 1.035 46 D HN 0.344 nan 8.370 nan 0.000 0.495 47 H N 0.183 119.224 119.070 -0.049 0.000 2.581 47 H HA 0.428 4.984 4.556 0.000 0.000 0.275 47 H C 1.401 176.576 175.328 -0.256 0.000 1.126 47 H CA 0.102 56.016 56.048 -0.223 0.000 1.097 47 H CB 1.194 30.613 29.762 -0.572 0.000 1.626 47 H HN 0.284 nan 8.280 nan 0.000 0.565 48 G N 0.455 109.184 108.800 -0.118 0.000 2.498 48 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 48 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 48 G C -1.025 173.724 174.900 -0.252 0.000 1.170 48 G CA -0.296 44.631 45.100 -0.287 0.000 0.944 48 G HN 0.267 nan 8.290 nan 0.000 0.567 49 Y N -1.141 119.293 120.300 0.223 0.000 2.553 49 Y HA 0.727 5.277 4.550 0.000 0.000 0.347 49 Y C -0.075 175.995 175.900 0.283 0.000 1.019 49 Y CA -0.776 57.464 58.100 0.233 0.000 1.032 49 Y CB 2.153 40.667 38.460 0.089 0.000 1.284 49 Y HN 0.791 nan 8.280 nan 0.000 0.466 50 L N 2.405 123.876 121.223 0.413 0.000 2.404 50 L HA 0.924 5.264 4.340 0.000 0.000 0.272 50 L C -1.086 175.830 176.870 0.078 0.000 0.980 50 L CA -0.646 54.345 54.840 0.252 0.000 0.836 50 L CB 1.191 43.427 42.059 0.295 0.000 1.238 50 L HN 0.691 nan 8.230 nan 0.000 0.408 51 A N 3.333 126.145 122.820 -0.014 0.000 2.276 51 A HA 0.779 5.099 4.320 0.000 0.000 0.316 51 A C -0.232 177.106 177.584 -0.410 0.000 1.229 51 A CA -0.348 51.533 52.037 -0.261 0.000 0.851 51 A CB 0.449 19.278 19.000 -0.284 0.000 1.165 51 A HN 0.695 nan 8.150 nan 0.000 0.513 52 T N 2.481 116.741 114.554 -0.491 0.000 2.824 52 T HA 0.564 4.914 4.350 0.000 0.000 0.280 52 T C -1.210 173.115 174.700 -0.625 0.000 0.995 52 T CA 0.217 62.085 62.100 -0.387 0.000 1.009 52 T CB 0.382 69.148 68.868 -0.171 0.000 0.955 52 T HN 0.412 nan 8.240 nan 0.000 0.452 53 Y N 1.545 121.806 120.300 -0.066 0.000 2.331 53 Y HA 0.484 5.034 4.550 0.000 0.000 0.334 53 Y C 0.868 176.813 175.900 0.076 0.000 0.960 53 Y CA -1.145 56.921 58.100 -0.055 0.000 1.130 53 Y CB 1.474 39.810 38.460 -0.206 0.000 1.164 53 Y HN 0.648 nan 8.280 nan 0.000 0.458 54 T N -0.125 114.546 114.554 0.195 0.000 2.895 54 T HA 0.478 4.828 4.350 0.000 0.000 0.283 54 T C -0.702 174.094 174.700 0.160 0.000 1.014 54 T CA -0.852 61.354 62.100 0.178 0.000 1.037 54 T CB 1.864 70.783 68.868 0.086 0.000 1.006 54 T HN 0.516 nan 8.240 nan 0.000 0.468 55 N N 0.756 119.546 118.700 0.150 0.000 2.269 55 N HA 0.223 4.963 4.740 0.000 0.000 0.304 55 N C 1.019 176.567 175.510 0.063 0.000 1.072 55 N CA -1.031 52.083 53.050 0.107 0.000 0.802 55 N CB 2.248 40.802 38.487 0.112 0.000 1.348 55 N HN 0.906 nan 8.380 nan 0.000 0.484 56 K N 1.611 122.032 120.400 0.035 0.000 2.281 56 K HA -0.176 4.144 4.320 0.000 0.000 0.203 56 K C 0.627 177.206 176.600 -0.036 0.000 1.046 56 K CA 1.566 57.853 56.287 0.002 0.000 0.938 56 K CB -0.245 32.254 32.500 -0.001 0.000 0.737 56 K HN 0.510 nan 8.250 nan 0.000 0.458 57 N N 0.454 119.134 118.700 -0.033 0.000 2.461 57 N HA 0.015 4.755 4.740 0.000 0.000 0.188 57 N C 1.026 176.434 175.510 -0.169 0.000 1.134 57 N CA 0.840 53.835 53.050 -0.091 0.000 0.878 57 N CB 0.382 38.843 38.487 -0.043 0.000 0.972 57 N HN 0.487 nan 8.380 nan 0.000 0.456 58 G N -0.864 107.891 108.800 -0.074 0.000 2.175 58 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 58 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 58 G C 0.024 175.071 174.900 0.244 0.000 0.982 58 G CA 0.369 45.474 45.100 0.008 0.000 0.641 58 G HN 0.875 nan 8.290 nan 0.000 0.527 59 S N -0.141 115.672 115.700 0.188 0.000 2.646 59 S HA 0.901 5.371 4.470 0.000 0.000 0.276 59 S C -0.274 174.491 174.600 0.275 0.000 1.222 59 S CA -0.031 58.289 58.200 0.200 0.000 1.014 59 S CB 1.960 65.223 63.200 0.105 0.000 0.991 59 S HN 1.709 nan 8.310 nan 0.000 0.533 60 F N -1.577 118.433 119.950 0.101 0.000 2.645 60 F HA 0.914 5.441 4.527 0.000 0.000 0.310 60 F C -0.828 175.032 175.800 0.100 0.000 1.102 60 F CA -1.233 56.827 58.000 0.099 0.000 0.952 60 F CB 1.033 40.080 39.000 0.077 0.000 1.326 60 F HN 0.871 nan 8.300 nan 0.000 0.456 61 A N 1.932 124.893 122.820 0.235 0.000 2.454 61 A HA 0.779 5.099 4.320 0.000 0.000 0.302 61 A C -1.791 175.947 177.584 0.258 0.000 1.079 61 A CA -1.000 51.121 52.037 0.140 0.000 0.731 61 A CB 1.510 20.607 19.000 0.162 0.000 1.299 61 A HN 0.907 nan 8.150 nan 0.000 0.413 62 N N -0.137 118.677 118.700 0.190 0.000 2.314 62 N HA 0.561 5.301 4.740 0.000 0.000 0.294 62 N C -1.414 174.184 175.510 0.148 0.000 1.029 62 N CA -0.420 52.730 53.050 0.167 0.000 0.845 62 N CB 2.267 40.874 38.487 0.200 0.000 1.321 62 N HN 0.537 nan 8.380 nan 0.000 0.481 63 L N 2.177 123.478 121.223 0.130 0.000 2.325 63 L HA 0.576 4.916 4.340 0.000 0.000 0.281 63 L C -0.933 176.021 176.870 0.139 0.000 1.004 63 L CA -0.558 54.380 54.840 0.164 0.000 0.823 63 L CB 0.898 43.081 42.059 0.205 0.000 1.236 63 L HN 0.462 nan 8.230 nan 0.000 0.415 64 R N 5.401 125.983 120.500 0.137 0.000 2.310 64 R HA 0.620 4.960 4.340 0.000 0.000 0.324 64 R C -1.534 174.799 176.300 0.056 0.000 0.955 64 R CA -0.326 55.809 56.100 0.058 0.000 0.830 64 R CB 0.583 30.877 30.300 -0.009 0.000 1.154 64 R HN 0.711 nan 8.270 nan 0.000 0.458 65 I N 5.976 126.585 120.570 0.064 0.000 2.330 65 I HA 0.269 4.439 4.170 0.000 0.000 0.286 65 I C -0.436 175.676 176.117 -0.009 0.000 1.025 65 I CA -0.797 60.575 61.300 0.119 0.000 1.197 65 I CB 0.736 38.880 38.000 0.240 0.000 1.358 65 I HN 0.534 nan 8.210 nan 0.000 0.467 66 Y N 7.598 127.891 120.300 -0.012 0.000 2.301 66 Y HA 0.193 4.743 4.550 0.000 0.000 0.328 66 Y C -1.050 174.669 175.900 -0.303 0.000 1.242 66 Y CA -1.373 56.604 58.100 -0.205 0.000 1.323 66 Y CB 0.594 38.888 38.460 -0.276 0.000 1.266 66 Y HN 0.456 nan 8.280 nan 0.000 0.527 67 P HA -0.157 nan 4.420 nan 0.000 0.231 67 P C -0.233 177.005 177.300 -0.103 0.000 1.158 67 P CA 1.754 64.745 63.100 -0.181 0.000 0.763 67 P CB 0.083 31.703 31.700 -0.134 0.000 0.805 68 H N -3.422 115.715 119.070 0.111 0.000 2.779 68 H HA 0.495 5.051 4.556 0.000 0.000 0.230 68 H C 0.703 176.079 175.328 0.080 0.000 1.365 68 H CA -0.215 55.877 56.048 0.074 0.000 1.086 68 H CB -0.095 29.692 29.762 0.041 0.000 2.038 68 H HN 0.106 nan 8.280 nan 0.000 0.558 69 G N 0.944 109.849 108.800 0.174 0.000 2.194 69 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 69 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 69 G C -0.240 174.775 174.900 0.192 0.000 0.987 69 G CA 0.028 45.230 45.100 0.170 0.000 0.635 69 G HN 0.440 nan 8.290 nan 0.000 0.520 70 L N 2.095 123.449 121.223 0.219 0.000 2.264 70 L HA 0.737 5.077 4.340 0.000 0.000 0.289 70 L C -0.005 177.047 176.870 0.305 0.000 1.044 70 L CA -0.859 54.124 54.840 0.239 0.000 0.807 70 L CB 1.714 43.880 42.059 0.179 0.000 1.192 70 L HN 0.096 nan 8.230 nan 0.000 0.425 71 V N 6.655 126.756 119.914 0.312 0.000 2.448 71 V HA 0.484 4.604 4.120 0.000 0.000 0.295 71 V C -0.232 176.075 176.094 0.355 0.000 1.025 71 V CA -0.614 61.886 62.300 0.334 0.000 0.859 71 V CB 1.631 33.647 31.823 0.320 0.000 0.988 71 V HN 0.551 nan 8.190 nan 0.000 0.431 72 L N 5.662 127.062 121.223 0.295 0.000 2.349 72 L HA 0.587 4.927 4.340 0.000 0.000 0.278 72 L C -0.955 176.046 176.870 0.218 0.000 0.996 72 L CA -0.599 54.381 54.840 0.234 0.000 0.825 72 L CB 1.843 44.042 42.059 0.234 0.000 1.243 72 L HN 0.442 nan 8.230 nan 0.000 0.412 73 L N 2.959 124.302 121.223 0.200 0.000 2.307 73 L HA 0.568 4.908 4.340 0.000 0.000 0.284 73 L C -1.111 175.820 176.870 0.102 0.000 1.023 73 L CA 0.213 55.166 54.840 0.189 0.000 0.810 73 L CB 1.639 43.851 42.059 0.254 0.000 1.231 73 L HN 0.449 nan 8.230 nan 0.000 0.423 74 D N 4.474 124.915 120.400 0.069 0.000 2.649 74 D HA 0.665 5.306 4.640 0.000 0.000 0.249 74 D C -1.263 174.925 176.300 -0.188 0.000 1.112 74 D CA 0.012 53.960 54.000 -0.086 0.000 0.850 74 D CB 1.899 42.717 40.800 0.030 0.000 1.399 74 D HN 0.300 nan 8.370 nan 0.000 0.503 75 L N 1.940 122.940 121.223 -0.372 0.000 2.386 75 L HA 0.550 4.890 4.340 0.000 0.000 0.271 75 L C -0.702 175.860 176.870 -0.514 0.000 0.993 75 L CA -0.654 53.980 54.840 -0.343 0.000 0.819 75 L CB 2.021 43.990 42.059 -0.149 0.000 1.294 75 L HN 0.281 nan 8.230 nan 0.000 0.414 76 Q N 1.335 120.803 119.800 -0.553 0.000 2.321 76 Q HA 0.664 5.005 4.340 0.000 0.000 0.270 76 Q C -0.647 175.218 176.000 -0.224 0.000 1.032 76 Q CA -0.485 55.062 55.803 -0.426 0.000 0.784 76 Q CB 1.943 30.311 28.738 -0.616 0.000 1.264 76 Q HN 0.766 nan 8.270 nan 0.000 0.448 77 S N 2.622 118.279 115.700 -0.072 0.000 2.666 77 S HA 0.323 4.793 4.470 0.000 0.000 0.279 77 S C -0.406 174.272 174.600 0.129 0.000 1.149 77 S CA -0.401 57.821 58.200 0.037 0.000 1.020 77 S CB 0.398 63.620 63.200 0.036 0.000 1.127 77 S HN 0.723 nan 8.310 nan 0.000 0.537 78 Y N 0.311 120.630 120.300 0.031 0.000 2.685 78 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 78 Y C -0.824 175.097 175.900 0.034 0.000 0.961 78 Y CA -0.684 57.443 58.100 0.046 0.000 1.330 78 Y CB -0.072 38.419 38.460 0.052 0.000 1.269 78 Y HN 0.753 nan 8.280 nan 0.000 0.566 79 D N -0.510 119.919 120.400 0.049 0.000 2.471 79 D HA 0.416 5.056 4.640 0.000 0.000 0.245 79 D C 0.738 177.058 176.300 0.033 0.000 1.116 79 D CA -0.014 54.024 54.000 0.063 0.000 0.853 79 D CB 1.381 42.217 40.800 0.059 0.000 1.123 79 D HN 0.472 nan 8.370 nan 0.000 0.540 80 G N 1.694 110.519 108.800 0.042 0.000 2.724 80 G HA2 0.127 4.087 3.960 0.000 0.000 0.205 80 G HA3 0.127 4.087 3.960 0.000 0.000 0.205 80 G C 0.626 175.553 174.900 0.045 0.000 1.112 80 G CA 0.269 45.391 45.100 0.037 0.000 0.793 80 G HN 0.637 nan 8.290 nan 0.000 0.526 81 D N 1.287 121.723 120.400 0.061 0.000 2.659 81 D HA 0.382 5.022 4.640 0.000 0.000 0.264 81 D C 1.670 177.996 176.300 0.044 0.000 1.329 81 D CA 0.578 54.613 54.000 0.058 0.000 0.963 81 D CB -0.018 nan 40.800 nan 0.000 1.136 81 D HN 0.493 nan 8.370 nan 0.000 0.554 82 A N 1.532 124.372 122.820 0.033 0.000 2.084 82 A HA -0.228 4.092 4.320 0.000 0.000 0.221 82 A C 2.103 179.699 177.584 0.021 0.000 1.161 82 A CA 2.062 54.114 52.037 0.025 0.000 0.653 82 A CB -0.249 18.763 19.000 0.020 0.000 0.802 82 A HN 0.804 nan 8.150 nan 0.000 0.457 83 Q N -0.896 118.918 119.800 0.023 0.000 2.123 83 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 83 Q C 2.074 178.085 176.000 0.018 0.000 0.966 83 Q CA 1.294 57.108 55.803 0.017 0.000 0.845 83 Q CB -0.424 28.323 28.738 0.016 0.000 0.907 83 Q HN 0.594 nan 8.270 nan 0.000 0.439 84 G N 1.263 110.081 108.800 0.029 0.000 2.422 84 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 84 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 84 G C 1.366 176.279 174.900 0.023 0.000 1.140 84 G CA 0.877 45.997 45.100 0.033 0.000 0.775 84 G HN 0.354 nan 8.290 nan 0.000 0.545 85 K N 0.347 120.759 120.400 0.021 0.000 2.002 85 K HA -0.110 4.210 4.320 0.000 0.000 0.209 85 K C 2.268 178.870 176.600 0.003 0.000 1.048 85 K CA 1.468 57.762 56.287 0.012 0.000 0.930 85 K CB -0.137 32.373 32.500 0.016 0.000 0.714 85 K HN 0.081 nan 8.250 nan 0.000 0.438 86 E N 1.030 121.232 120.200 0.004 0.000 2.085 86 E HA -0.235 4.115 4.350 0.000 0.000 0.194 86 E C 1.888 178.482 176.600 -0.009 0.000 0.994 86 E CA 1.403 57.801 56.400 -0.003 0.000 0.801 86 E CB -0.203 29.496 29.700 -0.002 0.000 0.743 86 E HN 0.541 nan 8.360 nan 0.000 0.453 87 E N 0.389 120.585 120.200 -0.006 0.000 2.070 87 E HA -0.191 4.159 4.350 0.000 0.000 0.197 87 E C 2.007 178.595 176.600 -0.020 0.000 1.004 87 E CA 1.266 57.659 56.400 -0.012 0.000 0.805 87 E CB -0.017 29.683 29.700 -0.000 0.000 0.744 87 E HN 0.094 nan 8.360 nan 0.000 0.451 88 I N 1.706 122.268 120.570 -0.014 0.000 2.202 88 I HA -0.216 3.954 4.170 0.000 0.000 0.242 88 I C 1.813 177.914 176.117 -0.027 0.000 1.091 88 I CA 1.313 62.600 61.300 -0.020 0.000 1.368 88 I CB -1.238 36.748 38.000 -0.024 0.000 1.058 88 I HN 0.207 nan 8.210 nan 0.000 0.410 89 D N 0.574 120.961 120.400 -0.021 0.000 2.123 89 D HA -0.173 4.467 4.640 0.000 0.000 0.196 89 D C 2.333 178.616 176.300 -0.027 0.000 0.992 89 D CA 1.698 55.686 54.000 -0.020 0.000 0.833 89 D CB -0.325 40.468 40.800 -0.012 0.000 0.954 89 D HN 0.255 nan 8.370 nan 0.000 0.455 90 S N 0.305 115.985 115.700 -0.033 0.000 2.359 90 S HA -0.186 4.285 4.470 0.000 0.000 0.223 90 S C 2.184 176.739 174.600 -0.074 0.000 1.039 90 S CA 1.004 59.176 58.200 -0.046 0.000 1.042 90 S CB -0.473 62.700 63.200 -0.044 0.000 0.915 90 S HN 0.237 nan 8.310 nan 0.000 0.439 91 I N 1.179 121.692 120.570 -0.095 0.000 2.163 91 I HA -0.208 3.962 4.170 0.000 0.000 0.243 91 I C 2.473 178.519 176.117 -0.119 0.000 1.085 91 I CA 1.447 62.648 61.300 -0.164 0.000 1.347 91 I CB -0.432 37.463 38.000 -0.175 0.000 1.044 91 I HN 0.334 nan 8.210 nan 0.000 0.408 92 L N 0.325 121.518 121.223 -0.051 0.000 2.012 92 L HA -0.248 4.093 4.340 0.000 0.000 0.210 92 L C 2.353 179.228 176.870 0.008 0.000 1.073 92 L CA 1.343 56.182 54.840 -0.002 0.000 0.748 92 L CB -0.754 41.305 42.059 0.000 0.000 0.891 92 L HN 0.325 nan 8.230 nan 0.000 0.431 93 N N 0.305 118.997 118.700 -0.014 0.000 2.104 93 N HA -0.176 4.564 4.740 0.000 0.000 0.190 93 N C 1.744 177.244 175.510 -0.016 0.000 1.024 93 N CA 1.284 54.330 53.050 -0.007 0.000 0.853 93 N CB -0.142 38.335 38.487 -0.017 0.000 1.008 93 N HN 0.345 nan 8.380 nan 0.000 0.424 94 K N 0.222 120.588 120.400 -0.056 0.000 2.148 94 K HA 0.019 4.339 4.320 0.000 0.000 0.204 94 K C 1.951 178.505 176.600 -0.077 0.000 1.050 94 K CA 0.545 56.784 56.287 -0.081 0.000 0.942 94 K CB 0.007 32.427 32.500 -0.134 0.000 0.724 94 K HN -0.029 nan 8.250 nan 0.000 0.446 95 V N 1.999 121.876 119.914 -0.063 0.000 2.261 95 V HA -0.238 3.882 4.120 0.000 0.000 0.246 95 V C 2.057 178.185 176.094 0.057 0.000 1.047 95 V CA 1.729 64.020 62.300 -0.015 0.000 1.015 95 V CB -0.445 31.422 31.823 0.074 0.000 0.642 95 V HN 0.325 nan 8.190 nan 0.000 0.446 96 E N -0.073 120.225 120.200 0.163 0.000 2.086 96 E HA -0.267 4.083 4.350 0.000 0.000 0.200 96 E C 2.270 178.913 176.600 0.072 0.000 1.012 96 E CA 1.677 58.199 56.400 0.204 0.000 0.812 96 E CB -0.189 29.609 29.700 0.164 0.000 0.743 96 E HN 0.655 nan 8.360 nan 0.000 0.453 97 E N 0.429 120.642 120.200 0.023 0.000 2.047 97 E HA -0.187 4.163 4.350 0.000 0.000 0.191 97 E C 2.152 178.734 176.600 -0.031 0.000 0.987 97 E CA 0.783 57.181 56.400 -0.003 0.000 0.799 97 E CB -0.257 29.435 29.700 -0.014 0.000 0.752 97 E HN 0.040 nan 8.360 nan 0.000 0.449 98 R N 0.861 121.328 120.500 -0.055 0.000 2.091 98 R HA -0.063 4.277 4.340 0.000 0.000 0.238 98 R C 2.267 178.506 176.300 -0.102 0.000 1.136 98 R CA 1.295 57.349 56.100 -0.075 0.000 0.959 98 R CB -0.326 29.920 30.300 -0.090 0.000 0.856 98 R HN 0.065 nan 8.270 nan 0.000 0.437 99 M N 0.702 120.206 119.600 -0.159 0.000 2.279 99 M HA -0.142 4.339 4.480 0.000 0.000 0.264 99 M C 1.724 177.945 176.300 -0.132 0.000 1.062 99 M CA 1.522 56.670 55.300 -0.254 0.000 1.099 99 M CB -0.549 31.675 32.600 -0.627 0.000 1.394 99 M HN 0.163 nan 8.290 nan 0.000 0.426 100 K N 0.325 120.690 120.400 -0.059 0.000 2.025 100 K HA -0.153 4.167 4.320 0.000 0.000 0.207 100 K C 1.826 178.410 176.600 -0.026 0.000 1.049 100 K CA 1.296 57.572 56.287 -0.019 0.000 0.933 100 K CB -0.209 32.294 32.500 0.004 0.000 0.714 100 K HN 0.479 nan 8.250 nan 0.000 0.438 101 E N 0.921 121.101 120.200 -0.034 0.000 2.085 101 E HA -0.114 4.236 4.350 0.000 0.000 0.194 101 E C 1.026 177.607 176.600 -0.032 0.000 0.994 101 E CA 0.547 56.930 56.400 -0.029 0.000 0.801 101 E CB -0.098 29.583 29.700 -0.031 0.000 0.743 101 E HN 0.154 nan 8.360 nan 0.000 0.453 109 R N -1.073 119.486 120.500 0.098 0.000 2.711 109 R HA 0.931 5.271 4.340 0.000 0.000 0.284 109 R C -0.800 175.542 176.300 0.070 0.000 0.968 109 R CA -0.505 55.638 56.100 0.071 0.000 0.924 109 R CB 1.749 32.074 30.300 0.043 0.000 1.162 109 R HN 1.339 nan 8.270 nan 0.000 0.465 110 V N 1.572 121.496 119.914 0.017 0.000 2.680 110 V HA 0.701 4.821 4.120 0.000 0.000 0.309 110 V C -0.721 175.300 176.094 -0.122 0.000 1.052 110 V CA -1.068 61.169 62.300 -0.105 0.000 0.908 110 V CB 2.003 33.784 31.823 -0.071 0.000 1.001 110 V HN 0.894 nan 8.190 nan 0.000 0.431 111 K N 3.074 123.357 120.400 -0.195 0.000 2.507 111 K HA 0.557 4.877 4.320 0.000 0.000 0.252 111 K C -0.759 175.756 176.600 -0.141 0.000 0.943 111 K CA -0.483 55.731 56.287 -0.122 0.000 0.808 111 K CB 1.398 33.852 32.500 -0.076 0.000 1.142 111 K HN 0.641 nan 8.250 nan 0.000 0.426 112 R N 6.100 126.544 120.500 -0.093 0.000 2.443 112 R HA 0.349 4.689 4.340 0.000 0.000 0.287 112 R C -0.783 175.497 176.300 -0.033 0.000 1.425 112 R CA -0.442 55.613 56.100 -0.074 0.000 1.300 112 R CB 0.263 30.521 30.300 -0.069 0.000 1.129 112 R HN 0.607 nan 8.270 nan 0.000 0.577 113 L N 3.780 124.991 121.223 -0.019 0.000 2.473 113 L HA 0.312 4.653 4.340 0.000 0.000 0.268 113 L C -1.644 175.236 176.870 0.018 0.000 1.215 113 L CA -1.903 52.940 54.840 0.005 0.000 0.823 113 L CB 0.270 42.339 42.059 0.016 0.000 1.099 113 L HN 0.363 nan 8.230 nan 0.000 0.483 114 P HA 0.009 nan 4.420 nan 0.000 0.261 114 P C -2.382 174.956 177.300 0.064 0.000 1.173 114 P CA -0.487 62.641 63.100 0.047 0.000 0.760 114 P CB -0.214 31.523 31.700 0.061 0.000 0.783 115 P HA 0.094 nan 4.420 nan 0.000 0.267 115 P C -0.272 177.092 177.300 0.107 0.000 1.200 115 P CA 0.429 63.570 63.100 0.067 0.000 0.772 115 P CB 0.378 32.103 31.700 0.042 0.000 0.855 116 I N 2.205 122.830 120.570 0.092 0.000 2.336 116 I HA 0.134 4.304 4.170 0.000 0.000 0.292 116 I C -0.144 176.000 176.117 0.046 0.000 0.991 116 I CA -0.902 60.420 61.300 0.037 0.000 1.227 116 I CB 1.327 39.218 38.000 -0.181 0.000 1.366 116 I HN -0.005 nan 8.210 nan 0.000 0.466 117 V N 7.518 127.512 119.914 0.134 0.000 2.470 117 V HA 0.231 4.351 4.120 0.000 0.000 0.276 117 V C 0.390 176.495 176.094 0.018 0.000 1.040 117 V CA -0.287 62.078 62.300 0.108 0.000 1.008 117 V CB 0.141 32.066 31.823 0.171 0.000 0.990 117 V HN 0.650 nan 8.190 nan 0.000 0.477 118 R N 3.413 123.905 120.500 -0.012 0.000 2.387 118 R HA 0.568 4.908 4.340 0.000 0.000 0.314 118 R C 0.950 177.234 176.300 -0.027 0.000 0.958 118 R CA -0.047 56.021 56.100 -0.052 0.000 0.846 118 R CB 1.640 31.900 30.300 -0.066 0.000 1.147 118 R HN 1.033 nan 8.270 nan 0.000 0.447 119 G N 1.930 110.712 108.800 -0.031 0.000 2.221 119 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 119 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 119 G C 0.398 175.297 174.900 -0.001 0.000 1.041 119 G CA 0.005 45.093 45.100 -0.020 0.000 0.807 119 G HN 0.856 nan 8.290 nan 0.000 0.502 120 G N -1.247 107.567 108.800 0.025 0.000 2.527 120 G HA2 0.640 4.600 3.960 0.000 0.000 0.248 120 G HA3 0.640 4.600 3.960 0.000 0.000 0.248 120 G C 1.243 176.165 174.900 0.036 0.000 1.231 120 G CA 0.468 45.592 45.100 0.039 0.000 0.838 120 G HN 1.329 nan 8.290 nan 0.000 0.570 121 A N 1.524 124.362 122.820 0.031 0.000 1.972 121 A HA 0.087 4.407 4.320 0.000 0.000 0.219 121 A C 1.146 178.759 177.584 0.048 0.000 1.169 121 A CA 0.720 52.776 52.037 0.031 0.000 0.635 121 A CB -0.242 18.772 19.000 0.023 0.000 0.810 121 A HN 0.576 nan 8.150 nan 0.000 0.446 122 I N 0.560 121.165 120.570 0.058 0.000 2.354 122 I HA 0.200 4.370 4.170 0.000 0.000 0.286 122 I C -0.959 175.218 176.117 0.100 0.000 1.007 122 I CA -0.673 60.674 61.300 0.079 0.000 1.167 122 I CB 1.506 39.546 38.000 0.067 0.000 1.320 122 I HN -0.024 nan 8.210 nan 0.000 0.458 123 D N 5.930 126.417 120.400 0.145 0.000 2.316 123 D HA 0.189 4.829 4.640 0.000 0.000 0.245 123 D C 0.821 177.219 176.300 0.163 0.000 1.171 123 D CA 0.007 54.083 54.000 0.126 0.000 0.856 123 D CB 0.961 41.828 40.800 0.111 0.000 1.090 123 D HN 0.411 nan 8.370 nan 0.000 0.476 124 R N 2.563 123.036 120.500 -0.045 0.000 2.334 124 R HA 0.089 4.429 4.340 0.000 0.000 0.212 124 R C -0.139 175.953 176.300 -0.348 0.000 0.897 124 R CA 0.042 56.036 56.100 -0.178 0.000 1.056 124 R CB 0.467 30.507 30.300 -0.433 0.000 1.046 124 R HN 0.436 nan 8.270 nan 0.000 0.513 125 Y N -0.536 119.580 120.300 -0.306 0.000 2.369 125 Y HA 0.218 4.768 4.550 0.000 0.000 0.337 125 Y C -0.679 174.777 175.900 -0.741 0.000 0.961 125 Y CA -0.876 57.027 58.100 -0.328 0.000 1.186 125 Y CB 0.641 38.949 38.460 -0.254 0.000 1.139 125 Y HN -0.023 nan 8.280 nan 0.000 0.494 126 W N 5.446 126.932 121.300 0.311 0.000 2.423 126 W HA 0.451 5.111 4.660 0.000 0.000 0.286 126 W C -2.597 174.054 176.519 0.220 0.000 1.001 126 W CA -2.020 55.462 57.345 0.229 0.000 1.643 126 W CB 0.859 30.403 29.460 0.140 0.000 1.593 126 W HN 0.347 nan 8.180 nan 0.000 0.403 127 P HA -0.004 nan 4.420 nan 0.000 0.268 127 P C 0.714 178.129 177.300 0.192 0.000 1.208 127 P CA 0.377 63.586 63.100 0.181 0.000 0.777 127 P CB 0.635 32.398 31.700 0.104 0.000 0.875 128 T N -1.419 113.227 114.554 0.153 0.000 2.813 128 T HA 0.331 4.682 4.350 0.000 0.000 0.297 128 T C 1.406 176.187 174.700 0.135 0.000 1.036 128 T CA -0.066 62.122 62.100 0.146 0.000 1.044 128 T CB 0.484 69.435 68.868 0.138 0.000 0.993 128 T HN 0.342 nan 8.240 nan 0.000 0.535 129 A N 1.175 124.095 122.820 0.166 0.000 1.978 129 A HA -0.076 4.244 4.320 0.000 0.000 0.220 129 A C 1.833 179.481 177.584 0.107 0.000 1.170 129 A CA 1.621 53.754 52.037 0.159 0.000 0.636 129 A CB -0.840 18.315 19.000 0.257 0.000 0.810 129 A HN 0.981 nan 8.150 nan 0.000 0.448 130 D N -1.780 118.681 120.400 0.101 0.000 2.336 130 D HA 0.278 4.918 4.640 0.000 0.000 0.228 130 D C 0.964 177.302 176.300 0.064 0.000 1.120 130 D CA 0.585 54.627 54.000 0.069 0.000 0.839 130 D CB -0.752 40.083 40.800 0.059 0.000 0.932 130 D HN 0.757 nan 8.370 nan 0.000 0.509 131 G N 0.949 109.791 108.800 0.071 0.000 2.147 131 G HA2 -0.312 3.649 3.960 0.000 0.000 0.244 131 G HA3 -0.312 3.649 3.960 0.000 0.000 0.244 131 G C 0.043 174.974 174.900 0.052 0.000 1.005 131 G CA -0.221 44.913 45.100 0.057 0.000 0.713 131 G HN 0.447 nan 8.290 nan 0.000 0.515 132 R N -0.805 119.733 120.500 0.064 0.000 2.428 132 R HA 0.555 4.895 4.340 0.000 0.000 0.294 132 R C 0.073 176.412 176.300 0.064 0.000 1.000 132 R CA -1.012 55.121 56.100 0.056 0.000 0.960 132 R CB 1.259 31.594 30.300 0.058 0.000 1.076 132 R HN 0.178 nan 8.270 nan 0.000 0.475 133 L N 4.829 126.083 121.223 0.051 0.000 2.369 133 L HA 0.217 4.557 4.340 0.000 0.000 0.279 133 L C -0.679 176.238 176.870 0.078 0.000 1.108 133 L CA -0.079 54.800 54.840 0.065 0.000 0.852 133 L CB 0.943 43.025 42.059 0.038 0.000 1.169 133 L HN 0.429 nan 8.230 nan 0.000 0.452 134 V N 2.383 122.356 119.914 0.099 0.000 2.709 134 V HA 0.624 4.744 4.120 0.000 0.000 0.308 134 V C -0.518 175.598 176.094 0.037 0.000 1.062 134 V CA -0.837 61.480 62.300 0.029 0.000 0.901 134 V CB 1.639 33.418 31.823 -0.074 0.000 1.003 134 V HN 0.834 nan 8.190 nan 0.000 0.425 135 E N 3.206 123.380 120.200 -0.043 0.000 2.156 135 E HA 0.464 4.814 4.350 0.000 0.000 0.279 135 E C -1.574 174.913 176.600 -0.189 0.000 0.965 135 E CA -0.643 55.648 56.400 -0.181 0.000 0.789 135 E CB 1.233 30.825 29.700 -0.180 0.000 1.098 135 E HN 0.784 nan 8.360 nan 0.000 0.397 136 Y N 1.724 121.985 120.300 -0.065 0.000 2.354 136 Y HA 0.063 4.613 4.550 0.000 0.000 0.322 136 Y C 0.733 176.619 175.900 -0.023 0.000 1.253 136 Y CA -0.602 57.529 58.100 0.053 0.000 1.272 136 Y CB 0.892 39.452 38.460 0.165 0.000 1.255 136 Y HN 0.525 nan 8.280 nan 0.000 0.500 137 D N 1.248 121.746 120.400 0.164 0.000 2.801 137 D HA 0.061 4.701 4.640 0.000 0.000 0.232 137 D C -0.551 175.770 176.300 0.034 0.000 1.128 137 D CA 0.183 54.207 54.000 0.039 0.000 1.003 137 D CB -0.622 40.152 40.800 -0.043 0.000 1.110 137 D HN 0.093 nan 8.370 nan 0.000 0.477 138 I N 2.254 122.862 120.570 0.064 0.000 2.342 138 I HA 0.105 4.276 4.170 0.000 0.000 0.291 138 I C 0.791 176.940 176.117 0.052 0.000 1.010 138 I CA -0.744 60.590 61.300 0.055 0.000 1.308 138 I CB 1.385 39.446 38.000 0.102 0.000 1.400 138 I HN 0.125 nan 8.210 nan 0.000 0.488 139 D N 3.546 123.991 120.400 0.075 0.000 2.469 139 D HA 0.120 4.760 4.640 0.000 0.000 0.213 139 D C 0.248 176.606 176.300 0.097 0.000 1.135 139 D CA -0.017 54.038 54.000 0.091 0.000 0.834 139 D CB 0.786 41.651 40.800 0.108 0.000 1.009 139 D HN 0.607 nan 8.370 nan 0.000 0.507 140 E N 0.221 120.484 120.200 0.105 0.000 2.388 140 E HA 0.276 4.626 4.350 0.000 0.000 0.289 140 E C -1.639 174.990 176.600 0.047 0.000 0.944 140 E CA -0.722 55.719 56.400 0.068 0.000 0.792 140 E CB 2.364 32.098 29.700 0.056 0.000 1.239 140 E HN -0.163 nan 8.360 nan 0.000 0.412 141 V N 4.966 124.890 119.914 0.018 0.000 2.405 141 V HA 0.060 4.180 4.120 0.000 0.000 0.264 141 V C 1.109 177.165 176.094 -0.063 0.000 1.048 141 V CA -0.048 62.246 62.300 -0.010 0.000 0.966 141 V CB 0.915 32.737 31.823 -0.002 0.000 1.015 141 V HN 0.660 nan 8.190 nan 0.000 0.477 142 V N 4.823 124.667 119.914 -0.117 0.000 2.725 142 V HA 0.091 4.211 4.120 0.000 0.000 0.247 142 V C 0.163 176.081 176.094 -0.293 0.000 1.058 142 V CA 1.023 63.153 62.300 -0.285 0.000 1.080 142 V CB -0.290 31.295 31.823 -0.397 0.000 0.713 142 V HN 0.812 nan 8.190 nan 0.000 0.465 143 Y N -0.240 119.886 120.300 -0.291 0.000 2.474 143 Y HA 0.544 5.094 4.550 0.000 0.000 0.326 143 Y C -2.043 173.806 175.900 -0.086 0.000 1.160 143 Y CA -1.431 56.566 58.100 -0.172 0.000 1.056 143 Y CB 1.866 40.237 38.460 -0.148 0.000 1.330 143 Y HN 0.058 nan 8.280 nan 0.000 0.447 144 D N 4.566 124.619 120.400 -0.578 0.000 2.333 144 D HA 0.282 4.922 4.640 0.000 0.000 0.225 144 D C -1.708 174.295 176.300 -0.495 0.000 1.345 144 D CA -0.146 53.636 54.000 -0.364 0.000 0.971 144 D CB 0.916 41.618 40.800 -0.163 0.000 1.451 144 D HN 0.580 nan 8.370 nan 0.000 0.561 145 E N 1.816 121.722 120.200 -0.489 0.000 2.383 145 E HA 0.311 4.661 4.350 0.000 0.000 0.275 145 E C -1.099 175.444 176.600 -0.095 0.000 0.918 145 E CA -0.740 55.481 56.400 -0.298 0.000 0.764 145 E CB 1.722 31.213 29.700 -0.349 0.000 1.252 145 E HN 0.265 nan 8.360 nan 0.000 0.449 146 D N 1.463 121.830 120.400 -0.055 0.000 2.313 146 D HA 0.163 4.804 4.640 0.000 0.000 0.239 146 D C 0.344 176.646 176.300 0.004 0.000 1.142 146 D CA 0.052 54.044 54.000 -0.013 0.000 0.847 146 D CB 1.098 41.885 40.800 -0.022 0.000 1.082 146 D HN 0.352 nan 8.370 nan 0.000 0.480 147 S N 2.405 118.125 115.700 0.035 0.000 2.681 147 S HA 0.388 4.858 4.470 0.000 0.000 0.270 147 S C -1.653 172.907 174.600 -0.067 0.000 1.209 147 S CA -0.992 57.227 58.200 0.032 0.000 0.988 147 S CB 1.387 64.659 63.200 0.120 0.000 1.006 147 S HN 0.061 nan 8.310 nan 0.000 0.558 148 P HA 0.005 nan 4.420 nan 0.000 0.223 148 P C 0.105 177.077 177.300 -0.546 0.000 1.144 148 P CA 1.217 64.052 63.100 -0.443 0.000 0.783 148 P CB -0.145 31.130 31.700 -0.709 0.000 0.771 149 Y N -1.089 119.221 120.300 0.018 0.000 2.535 149 Y HA 0.234 4.784 4.550 0.000 0.000 0.266 149 Y C 1.284 177.193 175.900 0.015 0.000 1.088 149 Y CA -0.129 57.981 58.100 0.017 0.000 1.285 149 Y CB 0.299 38.771 38.460 0.020 0.000 1.166 149 Y HN 0.004 nan 8.280 nan 0.000 0.525 150 Q N -0.716 119.161 119.800 0.129 0.000 2.721 150 Q HA 0.128 4.469 4.340 0.000 0.000 0.282 150 Q C -1.644 174.392 176.000 0.061 0.000 0.932 150 Q CA -0.837 55.019 55.803 0.089 0.000 0.816 150 Q CB 1.053 29.850 28.738 0.099 0.000 1.506 150 Q HN 0.112 nan 8.270 nan 0.000 0.399 151 N N 1.486 120.210 118.700 0.040 0.000 2.497 151 N HA 0.271 5.011 4.740 0.000 0.000 0.268 151 N C -1.055 174.474 175.510 0.032 0.000 1.171 151 N CA 0.160 53.227 53.050 0.028 0.000 0.948 151 N CB 0.472 38.972 38.487 0.022 0.000 1.069 151 N HN 0.526 nan 8.380 nan 0.000 0.460 152 I N 3.247 123.849 120.570 0.053 0.000 2.382 152 I HA 0.278 4.448 4.170 0.000 0.000 0.286 152 I C -0.138 176.032 176.117 0.088 0.000 1.002 152 I CA -0.620 60.739 61.300 0.099 0.000 1.135 152 I CB 1.512 39.662 38.000 0.251 0.000 1.288 152 I HN 0.262 nan 8.210 nan 0.000 0.448 153 K N 7.061 127.463 120.400 0.004 0.000 2.221 153 K HA 0.708 5.028 4.320 0.000 0.000 0.258 153 K C -0.976 175.604 176.600 -0.034 0.000 0.944 153 K CA -0.680 55.590 56.287 -0.029 0.000 0.823 153 K CB 2.697 35.100 32.500 -0.161 0.000 1.113 153 K HN 0.485 nan 8.250 nan 0.000 0.431 154 I N 4.533 125.115 120.570 0.020 0.000 2.410 154 I HA 0.304 4.475 4.170 0.000 0.000 0.286 154 I C -0.778 175.285 176.117 -0.089 0.000 1.009 154 I CA -0.681 60.586 61.300 -0.056 0.000 1.111 154 I CB 1.075 39.058 38.000 -0.029 0.000 1.262 154 I HN 0.332 nan 8.210 nan 0.000 0.443 155 L N 5.350 126.499 121.223 -0.122 0.000 2.322 155 L HA 0.421 4.761 4.340 0.000 0.000 0.281 155 L C -0.416 176.436 176.870 -0.030 0.000 1.014 155 L CA -0.907 53.886 54.840 -0.079 0.000 0.815 155 L CB 1.733 43.712 42.059 -0.134 0.000 1.247 155 L HN 0.535 nan 8.230 nan 0.000 0.421 156 H N 2.086 121.122 119.070 -0.056 0.000 2.668 156 H HA 0.243 4.799 4.556 0.000 0.000 0.303 156 H C -0.232 175.103 175.328 0.011 0.000 1.074 156 H CA 0.068 56.100 56.048 -0.026 0.000 1.406 156 H CB 1.202 30.947 29.762 -0.027 0.000 1.442 156 H HN 0.547 nan 8.280 nan 0.000 0.482 157 S N 3.872 119.236 115.700 -0.560 0.000 2.475 157 S HA 0.227 4.697 4.470 0.000 0.000 0.298 157 S C 0.878 175.105 174.600 -0.622 0.000 1.119 157 S CA -0.825 57.157 58.200 -0.363 0.000 1.085 157 S CB 1.003 64.207 63.200 0.007 0.000 1.028 157 S HN 0.859 nan 8.310 nan 0.000 0.489 158 K N 2.233 122.421 120.400 -0.353 0.000 2.097 158 K HA -0.135 4.185 4.320 0.000 0.000 0.206 158 K C 2.166 178.636 176.600 -0.218 0.000 1.049 158 K CA 1.731 57.889 56.287 -0.215 0.000 0.933 158 K CB -0.067 32.374 32.500 -0.099 0.000 0.717 158 K HN 0.855 nan 8.250 nan 0.000 0.442 159 Q N -0.636 118.957 119.800 -0.344 0.000 2.339 159 Q HA 0.010 4.350 4.340 0.000 0.000 0.205 159 Q C 1.209 176.965 176.000 -0.406 0.000 0.925 159 Q CA 0.721 56.263 55.803 -0.434 0.000 0.898 159 Q CB 0.149 28.510 28.738 -0.628 0.000 1.013 159 Q HN 0.176 nan 8.270 nan 0.000 0.504 160 F N 1.311 121.228 119.950 -0.056 0.000 2.749 160 F HA 0.406 4.933 4.527 0.000 0.000 0.300 160 F C 1.491 177.248 175.800 -0.073 0.000 1.103 160 F CA 0.416 58.388 58.000 -0.046 0.000 1.342 160 F CB 0.176 39.170 39.000 -0.009 0.000 1.098 160 F HN 0.293 nan 8.300 nan 0.000 0.586 161 G N 0.878 109.683 108.800 0.008 0.000 2.645 161 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 161 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 161 G C -0.214 174.694 174.900 0.013 0.000 1.331 161 G CA -0.512 44.606 45.100 0.029 0.000 0.890 161 G HN 0.360 nan 8.290 nan 0.000 0.572 162 N N -0.080 118.687 118.700 0.112 0.000 2.492 162 N HA 0.403 5.143 4.740 0.000 0.000 0.262 162 N C 0.022 175.517 175.510 -0.025 0.000 1.202 162 N CA 0.163 53.252 53.050 0.064 0.000 0.926 162 N CB 0.480 39.015 38.487 0.080 0.000 1.078 162 N HN 0.476 nan 8.380 nan 0.000 0.454 163 I N 2.828 123.343 120.570 -0.092 0.000 2.418 163 I HA 0.186 4.356 4.170 0.000 0.000 0.287 163 I C -0.668 175.322 176.117 -0.212 0.000 1.008 163 I CA -0.889 60.303 61.300 -0.180 0.000 1.104 163 I CB 1.514 39.342 38.000 -0.287 0.000 1.264 163 I HN 0.306 nan 8.210 nan 0.000 0.438 164 L N 8.374 129.480 121.223 -0.196 0.000 2.319 164 L HA 0.482 4.822 4.340 0.000 0.000 0.280 164 L C -0.661 176.048 176.870 -0.270 0.000 1.099 164 L CA 0.426 55.151 54.840 -0.191 0.000 0.828 164 L CB 0.357 42.325 42.059 -0.151 0.000 1.150 164 L HN 0.418 nan 8.230 nan 0.000 0.442 165 I N 6.697 127.091 120.570 -0.292 0.000 2.439 165 I HA 0.320 4.490 4.170 0.000 0.000 0.283 165 I C -0.966 175.007 176.117 -0.240 0.000 1.023 165 I CA -0.413 60.658 61.300 -0.381 0.000 1.100 165 I CB 1.364 38.953 38.000 -0.685 0.000 1.238 165 I HN 0.441 nan 8.210 nan 0.000 0.445 166 L N 5.460 126.575 121.223 -0.181 0.000 2.305 166 L HA 0.418 4.758 4.340 0.000 0.000 0.284 166 L C 0.613 177.444 176.870 -0.064 0.000 1.013 166 L CA -0.625 54.160 54.840 -0.092 0.000 0.819 166 L CB 1.590 43.610 42.059 -0.065 0.000 1.227 166 L HN 0.701 nan 8.230 nan 0.000 0.417 167 S N 2.363 118.049 115.700 -0.024 0.000 3.549 167 S HA -0.222 4.248 4.470 0.000 0.000 0.366 167 S C 1.224 175.846 174.600 0.038 0.000 1.012 167 S CA 0.871 59.080 58.200 0.015 0.000 1.141 167 S CB -1.257 61.957 63.200 0.024 0.000 0.910 167 S HN 1.339 nan 8.310 nan 0.000 0.471 168 G N 0.071 108.887 108.800 0.025 0.000 2.184 168 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 168 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 168 G C -0.382 174.556 174.900 0.063 0.000 0.975 168 G CA 0.304 45.497 45.100 0.154 0.000 0.642 168 G HN 0.766 nan 8.290 nan 0.000 0.536 169 D N 0.594 120.949 120.400 -0.075 0.000 2.381 169 D HA 0.481 5.121 4.640 0.000 0.000 0.235 169 D C 0.608 176.754 176.300 -0.256 0.000 1.068 169 D CA -0.484 53.446 54.000 -0.116 0.000 0.832 169 D CB 1.445 42.195 40.800 -0.083 0.000 1.101 169 D HN 0.105 nan 8.370 nan 0.000 0.515 170 V N 5.415 125.135 119.914 -0.323 0.000 2.475 170 V HA -0.039 4.081 4.120 0.000 0.000 0.292 170 V C 1.243 177.082 176.094 -0.425 0.000 1.003 170 V CA 0.465 62.517 62.300 -0.412 0.000 1.120 170 V CB 0.358 31.939 31.823 -0.404 0.000 0.937 170 V HN 0.521 nan 8.190 nan 0.000 0.476 171 N N 3.522 122.024 118.700 -0.330 0.000 2.428 171 N HA 0.344 5.084 4.740 0.000 0.000 0.181 171 N C -0.279 175.057 175.510 -0.290 0.000 1.028 171 N CA 0.232 53.096 53.050 -0.309 0.000 0.877 171 N CB 0.401 38.740 38.487 -0.247 0.000 1.064 171 N HN 0.549 nan 8.380 nan 0.000 0.434 172 L N -1.163 119.911 121.223 -0.248 0.000 2.653 172 L HA 0.714 5.054 4.340 0.000 0.000 0.257 172 L C -1.939 174.816 176.870 -0.191 0.000 0.969 172 L CA -0.729 53.959 54.840 -0.253 0.000 0.869 172 L CB 1.553 43.416 42.059 -0.327 0.000 1.439 172 L HN -0.004 nan 8.230 nan 0.000 0.414 173 A N 1.682 124.403 122.820 -0.164 0.000 2.435 173 A HA 0.637 4.957 4.320 0.000 0.000 0.296 173 A C 0.337 177.884 177.584 -0.062 0.000 1.147 173 A CA -0.318 51.657 52.037 -0.103 0.000 0.775 173 A CB 1.169 20.122 19.000 -0.077 0.000 1.340 173 A HN 0.857 nan 8.150 nan 0.000 0.427 174 E N 0.296 120.489 120.200 -0.012 0.000 2.265 174 E HA -0.160 4.190 4.350 0.000 0.000 0.196 174 E C 1.731 178.339 176.600 0.014 0.000 0.996 174 E CA 1.480 57.881 56.400 0.002 0.000 0.832 174 E CB -0.105 29.612 29.700 0.028 0.000 0.756 174 E HN 0.735 nan 8.360 nan 0.000 0.491 175 S N 0.642 116.373 115.700 0.052 0.000 2.555 175 S HA -0.070 4.400 4.470 0.000 0.000 0.230 175 S C 0.766 175.374 174.600 0.013 0.000 0.978 175 S CA 0.497 58.744 58.200 0.078 0.000 0.934 175 S CB 0.143 63.488 63.200 0.241 0.000 0.766 175 S HN 0.048 nan 8.310 nan 0.000 0.533 176 D N 1.362 121.736 120.400 -0.044 0.000 2.889 176 D HA 0.237 4.877 4.640 0.000 0.000 0.243 176 D C 1.115 177.380 176.300 -0.057 0.000 1.270 176 D CA -0.215 53.730 54.000 -0.092 0.000 0.838 176 D CB 0.480 41.169 40.800 -0.184 0.000 1.040 176 D HN 0.225 nan 8.370 nan 0.000 0.480 177 L N 1.491 122.685 121.223 -0.048 0.000 2.089 177 L HA -0.249 4.091 4.340 0.000 0.000 0.213 177 L C 2.097 178.918 176.870 -0.081 0.000 1.079 177 L CA 1.739 56.546 54.840 -0.056 0.000 0.758 177 L CB -0.528 41.498 42.059 -0.055 0.000 0.891 177 L HN 0.136 nan 8.230 nan 0.000 0.433 178 A N -1.455 121.310 122.820 -0.091 0.000 1.948 178 A HA -0.331 3.989 4.320 0.000 0.000 0.220 178 A C 2.300 179.755 177.584 -0.214 0.000 1.177 178 A CA 2.045 53.996 52.037 -0.142 0.000 0.636 178 A CB -1.201 17.727 19.000 -0.119 0.000 0.815 178 A HN 0.690 nan 8.150 nan 0.000 0.449 179 Y N 0.874 121.018 120.300 -0.259 0.000 2.163 179 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 179 Y C 2.683 178.446 175.900 -0.228 0.000 1.136 179 Y CA 2.421 60.386 58.100 -0.226 0.000 1.147 179 Y CB -0.452 37.897 38.460 -0.184 0.000 0.987 179 Y HN 0.305 nan 8.280 nan 0.000 0.509 180 T N 0.783 115.358 114.554 0.035 0.000 2.821 180 T HA -0.169 4.181 4.350 0.000 0.000 0.267 180 T C 1.881 176.447 174.700 -0.222 0.000 1.046 180 T CA 1.519 63.596 62.100 -0.038 0.000 1.139 180 T CB -0.309 68.553 68.868 -0.011 0.000 0.871 180 T HN 0.331 nan 8.240 nan 0.000 0.454 181 R N 1.041 121.396 120.500 -0.241 0.000 2.081 181 R HA -0.027 4.313 4.340 0.000 0.000 0.235 181 R C 2.536 178.595 176.300 -0.401 0.000 1.131 181 R CA 1.453 57.388 56.100 -0.275 0.000 0.960 181 R CB -0.416 29.752 30.300 -0.220 0.000 0.856 181 R HN 0.360 nan 8.270 nan 0.000 0.436 182 A N 0.877 123.351 122.820 -0.577 0.000 1.898 182 A HA -0.103 4.217 4.320 0.000 0.000 0.216 182 A C 2.124 179.272 177.584 -0.726 0.000 1.181 182 A CA 1.168 52.728 52.037 -0.795 0.000 0.620 182 A CB -0.449 17.687 19.000 -1.441 0.000 0.819 182 A HN 0.477 nan 8.150 nan 0.000 0.442 183 I N -1.133 119.035 120.570 -0.671 0.000 3.001 183 I HA -0.058 4.112 4.170 0.000 0.000 0.268 183 I C 1.787 177.625 176.117 -0.465 0.000 1.267 183 I CA 0.736 61.831 61.300 -0.340 0.000 1.472 183 I CB 0.027 37.915 38.000 -0.187 0.000 1.089 183 I HN 0.312 nan 8.210 nan 0.000 0.468 184 M N -0.644 118.615 119.600 -0.569 0.000 2.428 184 M HA 0.252 4.732 4.480 0.000 0.000 0.239 184 M C 1.116 176.857 176.300 -0.931 0.000 1.121 184 M CA 0.692 55.623 55.300 -0.615 0.000 1.019 184 M CB 0.816 33.192 32.600 -0.372 0.000 1.485 184 M HN 0.325 nan 8.290 nan 0.000 0.484 185 G N -0.002 108.184 108.800 -1.024 0.000 2.141 185 G HA2 -0.190 3.770 3.960 0.000 0.000 0.164 185 G HA3 -0.190 3.770 3.960 0.000 0.000 0.164 185 G C 0.314 175.038 174.900 -0.293 0.000 1.009 185 G CA -0.098 44.532 45.100 -0.784 0.000 0.677 185 G HN 0.284 nan 8.290 nan 0.000 0.508 186 S N -1.605 113.916 115.700 -0.299 0.000 3.614 186 S HA 0.075 4.545 4.470 0.000 0.000 0.360 186 S C 2.614 177.137 174.600 -0.128 0.000 1.023 186 S CA 2.107 60.187 58.200 -0.199 0.000 1.114 186 S CB -1.354 61.751 63.200 -0.159 0.000 0.907 186 S HN 2.690 nan 8.310 nan 0.000 0.470 187 G N 0.166 108.894 108.800 -0.120 0.000 2.162 187 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 187 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 187 G C 0.591 175.461 174.900 -0.051 0.000 0.976 187 G CA 0.948 46.005 45.100 -0.071 0.000 0.655 187 G HN 0.628 nan 8.290 nan 0.000 0.533 188 K N -0.324 120.044 120.400 -0.054 0.000 2.323 188 K HA 0.121 4.441 4.320 0.000 0.000 0.197 188 K C 0.683 177.264 176.600 -0.033 0.000 1.043 188 K CA 0.356 56.624 56.287 -0.031 0.000 0.997 188 K CB 0.152 32.645 32.500 -0.011 0.000 0.807 188 K HN 0.355 nan 8.250 nan 0.000 0.497 189 E N 1.423 121.579 120.200 -0.074 0.000 2.319 189 E HA 0.065 4.415 4.350 0.000 0.000 0.268 189 E C -0.847 175.635 176.600 -0.196 0.000 1.050 189 E CA -0.228 56.069 56.400 -0.172 0.000 0.878 189 E CB 1.028 30.432 29.700 -0.493 0.000 1.066 189 E HN -0.028 nan 8.360 nan 0.000 0.406 190 D N 1.235 121.540 120.400 -0.158 0.000 2.349 190 D HA 0.110 4.750 4.640 0.000 0.000 0.232 190 D C -0.314 175.919 176.300 -0.112 0.000 1.071 190 D CA -0.481 53.472 54.000 -0.078 0.000 0.832 190 D CB 0.263 41.062 40.800 -0.001 0.000 1.086 190 D HN 0.290 nan 8.370 nan 0.000 0.504 191 Y N 1.328 121.655 120.300 0.045 0.000 2.482 191 Y HA 0.087 4.637 4.550 0.000 0.000 0.270 191 Y C 1.166 177.123 175.900 0.096 0.000 1.152 191 Y CA 0.136 58.281 58.100 0.074 0.000 1.292 191 Y CB 0.348 38.796 38.460 -0.020 0.000 1.070 191 Y HN 0.230 nan 8.280 nan 0.000 0.528 192 T N 0.724 115.385 114.554 0.179 0.000 2.829 192 T HA 0.276 4.626 4.350 0.000 0.000 0.293 192 T C 1.187 175.957 174.700 0.117 0.000 0.970 192 T CA 1.013 63.190 62.100 0.128 0.000 1.168 192 T CB 0.052 68.970 68.868 0.083 0.000 0.911 192 T HN 0.648 nan 8.240 nan 0.000 0.535 193 G N 2.720 111.588 108.800 0.114 0.000 2.153 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 193 G C 0.168 175.135 174.900 0.112 0.000 0.994 193 G CA -0.077 45.079 45.100 0.094 0.000 0.698 193 G HN 0.553 nan 8.290 nan 0.000 0.521 194 K N 0.315 120.818 120.400 0.172 0.000 2.139 194 K HA 0.572 4.892 4.320 0.000 0.000 0.243 194 K C -0.588 176.149 176.600 0.229 0.000 0.983 194 K CA -0.801 55.610 56.287 0.208 0.000 0.890 194 K CB 1.010 33.713 32.500 0.338 0.000 1.090 194 K HN 0.086 nan 8.250 nan 0.000 0.445 195 D N 0.947 121.482 120.400 0.226 0.000 2.256 195 D HA 0.344 4.985 4.640 0.000 0.000 0.240 195 D C -0.681 175.880 176.300 0.435 0.000 1.062 195 D CA -0.364 53.799 54.000 0.272 0.000 0.832 195 D CB 1.582 42.469 40.800 0.146 0.000 1.135 195 D HN -0.021 nan 8.370 nan 0.000 0.484 196 V N 2.621 122.796 119.914 0.434 0.000 2.735 196 V HA 0.419 4.539 4.120 0.000 0.000 0.310 196 V C -0.527 175.656 176.094 0.148 0.000 1.061 196 V CA -0.953 61.572 62.300 0.376 0.000 0.913 196 V CB 2.219 34.244 31.823 0.336 0.000 1.005 196 V HN 0.316 nan 8.190 nan 0.000 0.428 197 L N 5.630 126.769 121.223 -0.140 0.000 2.341 197 L HA 0.705 5.045 4.340 0.000 0.000 0.278 197 L C -0.781 176.033 176.870 -0.094 0.000 1.005 197 L CA 0.083 54.706 54.840 -0.362 0.000 0.818 197 L CB 1.311 42.791 42.059 -0.965 0.000 1.259 197 L HN 0.564 nan 8.230 nan 0.000 0.418 198 I N 5.863 126.411 120.570 -0.037 0.000 2.378 198 I HA 0.369 4.539 4.170 0.000 0.000 0.291 198 I C -0.783 175.334 176.117 -0.000 0.000 0.992 198 I CA -0.564 60.737 61.300 0.002 0.000 1.154 198 I CB 1.603 39.607 38.000 0.006 0.000 1.315 198 I HN 0.444 nan 8.210 nan 0.000 0.448 199 L N 6.368 127.598 121.223 0.011 0.000 2.264 199 L HA 0.678 5.018 4.340 0.000 0.000 0.289 199 L C 0.996 177.871 176.870 0.010 0.000 1.044 199 L CA -0.199 54.647 54.840 0.010 0.000 0.807 199 L CB 0.832 42.905 42.059 0.023 0.000 1.192 199 L HN 0.964 nan 8.230 nan 0.000 0.425 200 G N 2.392 111.189 108.800 -0.004 0.000 2.523 200 G HA2 -0.094 3.866 3.960 0.000 0.000 0.271 200 G HA3 -0.094 3.866 3.960 0.000 0.000 0.271 200 G C 0.623 175.519 174.900 -0.007 0.000 1.146 200 G CA 0.025 45.119 45.100 -0.010 0.000 0.961 200 G HN 1.537 nan 8.290 nan 0.000 0.549 201 G N -0.578 108.221 108.800 -0.001 0.000 2.273 201 G HA2 0.173 4.133 3.960 0.000 0.000 0.280 201 G HA3 0.173 4.133 3.960 0.000 0.000 0.280 201 G C 1.887 176.768 174.900 -0.031 0.000 1.047 201 G CA 1.188 46.284 45.100 -0.007 0.000 0.869 201 G HN 2.358 nan 8.290 nan 0.000 0.502 202 G N 0.703 109.480 108.800 -0.039 0.000 2.498 202 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 202 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 202 G C 1.413 176.278 174.900 -0.058 0.000 1.119 202 G CA 1.414 46.487 45.100 -0.044 0.000 0.766 202 G HN 0.831 nan 8.290 nan 0.000 0.552 203 D N 0.004 120.363 120.400 -0.069 0.000 2.310 203 D HA 0.046 4.686 4.640 0.000 0.000 0.212 203 D C 1.875 178.128 176.300 -0.077 0.000 0.965 203 D CA 1.060 55.013 54.000 -0.079 0.000 0.879 203 D CB -0.393 40.349 40.800 -0.097 0.000 0.921 203 D HN 0.485 nan 8.370 nan 0.000 0.510 204 G N 0.388 109.144 108.800 -0.074 0.000 2.199 204 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 204 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 204 G C 1.176 176.016 174.900 -0.100 0.000 0.982 204 G CA 0.624 45.670 45.100 -0.090 0.000 0.632 204 G HN 0.628 nan 8.290 nan 0.000 0.529 205 G N 0.788 109.539 108.800 -0.082 0.000 2.491 205 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 205 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 205 G C 1.766 176.610 174.900 -0.093 0.000 1.180 205 G CA 1.471 46.524 45.100 -0.079 0.000 0.774 205 G HN 0.680 nan 8.290 nan 0.000 0.562 206 I N 0.158 120.682 120.570 -0.077 0.000 2.252 206 I HA -0.101 4.069 4.170 0.000 0.000 0.245 206 I C 2.579 178.602 176.117 -0.157 0.000 1.102 206 I CA 0.598 61.830 61.300 -0.113 0.000 1.385 206 I CB -0.266 37.692 38.000 -0.071 0.000 1.064 206 I HN 0.188 nan 8.210 nan 0.000 0.414 207 L N 0.527 121.667 121.223 -0.137 0.000 2.012 207 L HA -0.252 4.088 4.340 0.000 0.000 0.210 207 L C 2.505 179.243 176.870 -0.221 0.000 1.073 207 L CA 2.009 56.745 54.840 -0.172 0.000 0.748 207 L CB -0.614 41.339 42.059 -0.177 0.000 0.891 207 L HN 0.295 nan 8.230 nan 0.000 0.431 208 C N -0.333 118.843 119.300 -0.207 0.000 2.440 208 C HA -0.068 4.392 4.460 0.000 0.000 0.278 208 C C 2.649 177.539 174.990 -0.165 0.000 1.295 208 C CA 0.448 59.347 59.018 -0.198 0.000 1.738 208 C CB -0.956 26.687 27.740 -0.162 0.000 1.987 208 C HN 0.568 nan 8.230 nan 0.000 0.492 209 E N 0.903 121.004 120.200 -0.165 0.000 2.072 209 E HA -0.068 4.282 4.350 0.000 0.000 0.191 209 E C 2.021 178.497 176.600 -0.206 0.000 0.985 209 E CA 1.096 57.395 56.400 -0.169 0.000 0.801 209 E CB -0.369 29.225 29.700 -0.177 0.000 0.750 209 E HN 0.644 nan 8.360 nan 0.000 0.452 210 I N 0.536 120.944 120.570 -0.269 0.000 2.252 210 I HA -0.213 3.958 4.170 0.000 0.000 0.245 210 I C 2.372 178.397 176.117 -0.153 0.000 1.102 210 I CA 0.567 61.678 61.300 -0.315 0.000 1.385 210 I CB -0.262 37.493 38.000 -0.408 0.000 1.064 210 I HN -0.078 nan 8.210 nan 0.000 0.414 211 V N 1.182 121.019 119.914 -0.129 0.000 2.453 211 V HA -0.304 3.816 4.120 0.000 0.000 0.252 211 V C 2.269 178.343 176.094 -0.034 0.000 1.068 211 V CA 1.843 64.105 62.300 -0.062 0.000 1.070 211 V CB -0.737 31.010 31.823 -0.126 0.000 0.664 211 V HN 0.421 nan 8.190 nan 0.000 0.461 212 K N -0.327 120.035 120.400 -0.062 0.000 2.362 212 K HA 0.023 4.343 4.320 0.000 0.000 0.200 212 K C 1.383 177.973 176.600 -0.017 0.000 1.046 212 K CA 0.812 57.076 56.287 -0.038 0.000 0.952 212 K CB -0.075 32.393 32.500 -0.054 0.000 0.753 212 K HN 0.421 nan 8.250 nan 0.000 0.466 213 L N 0.718 121.932 121.223 -0.016 0.000 2.741 213 L HA 0.134 4.474 4.340 0.000 0.000 0.237 213 L C -0.453 176.454 176.870 0.061 0.000 1.178 213 L CA -0.319 54.536 54.840 0.025 0.000 0.973 213 L CB 0.128 42.209 42.059 0.037 0.000 1.255 213 L HN -0.002 nan 8.230 nan 0.000 0.498 214 K N -0.544 119.887 120.400 0.051 0.000 3.393 214 K HA -0.125 4.195 4.320 0.000 0.000 0.272 214 K C -2.395 174.262 176.600 0.094 0.000 1.004 214 K CA 0.188 56.515 56.287 0.066 0.000 0.764 214 K CB -1.763 30.770 32.500 0.055 0.000 1.373 214 K HN 0.251 nan 8.250 nan 0.000 0.458 215 P HA 0.086 nan 4.420 nan 0.000 0.276 215 P C 0.834 178.208 177.300 0.123 0.000 1.252 215 P CA -0.408 62.781 63.100 0.148 0.000 0.802 215 P CB 1.060 32.855 31.700 0.158 0.000 1.035 216 K N 0.449 120.924 120.400 0.125 0.000 2.001 216 K HA -0.030 4.290 4.320 0.000 0.000 0.208 216 K C 0.462 177.123 176.600 0.103 0.000 1.048 216 K CA 1.236 57.580 56.287 0.095 0.000 0.932 216 K CB -0.018 32.529 32.500 0.078 0.000 0.715 216 K HN 0.387 nan 8.250 nan 0.000 0.437 217 M N 0.245 119.927 119.600 0.137 0.000 2.365 217 M HA 0.268 4.748 4.480 0.000 0.000 0.288 217 M C -2.195 174.224 176.300 0.199 0.000 1.152 217 M CA -0.554 54.837 55.300 0.151 0.000 0.948 217 M CB 2.406 35.081 32.600 0.124 0.000 1.729 217 M HN -0.180 nan 8.290 nan 0.000 0.487 218 V N 3.200 123.234 119.914 0.200 0.000 2.448 218 V HA 0.731 4.851 4.120 0.000 0.000 0.295 218 V C -0.546 175.665 176.094 0.194 0.000 1.025 218 V CA -0.532 61.880 62.300 0.186 0.000 0.859 218 V CB 1.930 33.831 31.823 0.129 0.000 0.988 218 V HN 0.882 nan 8.190 nan 0.000 0.431 219 T N 6.367 121.021 114.554 0.167 0.000 2.786 219 T HA 0.570 4.921 4.350 0.000 0.000 0.283 219 T C -0.433 174.325 174.700 0.097 0.000 0.992 219 T CA -0.246 61.950 62.100 0.160 0.000 0.954 219 T CB 1.191 70.189 68.868 0.216 0.000 0.934 219 T HN 0.653 nan 8.240 nan 0.000 0.440 220 M N 4.195 123.855 119.600 0.100 0.000 2.243 220 M HA 0.604 5.084 4.480 0.000 0.000 0.324 220 M C -1.714 174.618 176.300 0.054 0.000 1.031 220 M CA -0.766 54.569 55.300 0.057 0.000 0.949 220 M CB 1.043 33.668 32.600 0.042 0.000 1.615 220 M HN 0.318 nan 8.290 nan 0.000 0.430 221 V N 4.035 123.967 119.914 0.029 0.000 2.325 221 V HA 0.461 4.581 4.120 0.000 0.000 0.280 221 V C -0.891 175.195 176.094 -0.013 0.000 1.016 221 V CA -0.519 61.789 62.300 0.014 0.000 0.818 221 V CB 1.125 32.952 31.823 0.006 0.000 1.019 221 V HN 0.832 nan 8.190 nan 0.000 0.434 222 E N 3.549 123.735 120.200 -0.022 0.000 2.218 222 E HA 0.436 4.786 4.350 0.000 0.000 0.263 222 E C 0.140 176.695 176.600 -0.076 0.000 0.879 222 E CA -0.525 55.849 56.400 -0.043 0.000 0.762 222 E CB 1.909 31.592 29.700 -0.027 0.000 1.166 222 E HN 0.512 nan 8.360 nan 0.000 0.415 223 I N 2.351 122.835 120.570 -0.143 0.000 2.761 223 I HA 0.054 4.224 4.170 0.000 0.000 0.261 223 I C -0.062 175.888 176.117 -0.279 0.000 1.198 223 I CA 0.741 61.876 61.300 -0.275 0.000 1.482 223 I CB 0.530 38.250 38.000 -0.467 0.000 1.100 223 I HN 0.411 nan 8.210 nan 0.000 0.445 224 D N 0.226 120.545 120.400 -0.135 0.000 2.464 224 D HA 0.069 4.709 4.640 0.000 0.000 0.243 224 D C 0.774 177.104 176.300 0.050 0.000 1.104 224 D CA -0.263 53.745 54.000 0.014 0.000 0.883 224 D CB 1.602 42.442 40.800 0.066 0.000 1.050 224 D HN 0.030 nan 8.370 nan 0.000 0.524 225 Q N 3.330 123.178 119.800 0.079 0.000 2.173 225 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 225 Q C 1.603 177.630 176.000 0.045 0.000 0.989 225 Q CA 1.854 57.691 55.803 0.056 0.000 0.872 225 Q CB -0.009 28.771 28.738 0.070 0.000 0.909 225 Q HN 0.630 nan 8.270 nan 0.000 0.420 226 M N -1.536 118.112 119.600 0.081 0.000 2.319 226 M HA -0.104 4.376 4.480 0.000 0.000 0.265 226 M C 1.842 178.158 176.300 0.025 0.000 1.068 226 M CA 0.711 56.059 55.300 0.080 0.000 1.118 226 M CB 0.122 32.813 32.600 0.152 0.000 1.395 226 M HN 0.073 nan 8.290 nan 0.000 0.435 227 V N 0.504 120.435 119.914 0.028 0.000 2.307 227 V HA -0.241 3.879 4.120 0.000 0.000 0.245 227 V C 2.332 178.391 176.094 -0.059 0.000 1.045 227 V CA 1.258 63.548 62.300 -0.017 0.000 1.024 227 V CB -0.531 31.288 31.823 -0.006 0.000 0.651 227 V HN 0.368 nan 8.190 nan 0.000 0.449 228 I N 0.428 120.973 120.570 -0.042 0.000 2.127 228 I HA -0.225 3.945 4.170 0.000 0.000 0.241 228 I C 2.330 178.396 176.117 -0.084 0.000 1.075 228 I CA 1.889 63.157 61.300 -0.053 0.000 1.334 228 I CB -1.249 36.734 38.000 -0.027 0.000 1.040 228 I HN 0.347 nan 8.210 nan 0.000 0.405 229 D N 0.852 121.201 120.400 -0.085 0.000 2.117 229 D HA -0.102 4.538 4.640 0.000 0.000 0.198 229 D C 2.258 178.427 176.300 -0.219 0.000 0.982 229 D CA 1.528 55.456 54.000 -0.120 0.000 0.828 229 D CB -0.540 40.214 40.800 -0.077 0.000 0.967 229 D HN 0.361 nan 8.370 nan 0.000 0.464 230 G N 0.360 108.993 108.800 -0.277 0.000 2.459 230 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 230 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 230 G C 1.943 176.705 174.900 -0.231 0.000 1.183 230 G CA 1.151 45.995 45.100 -0.427 0.000 0.776 230 G HN 0.331 nan 8.290 nan 0.000 0.552 231 C N 0.154 119.359 119.300 -0.158 0.000 2.440 231 C HA 0.081 4.541 4.460 0.000 0.000 0.278 231 C C 2.840 177.759 174.990 -0.118 0.000 1.295 231 C CA 0.918 59.875 59.018 -0.102 0.000 1.738 231 C CB -0.700 26.987 27.740 -0.088 0.000 1.987 231 C HN 0.467 nan 8.230 nan 0.000 0.492 232 K N 0.897 121.212 120.400 -0.142 0.000 2.074 232 K HA -0.223 4.097 4.320 0.000 0.000 0.209 232 K C 2.173 178.654 176.600 -0.198 0.000 1.048 232 K CA 1.558 57.760 56.287 -0.143 0.000 0.926 232 K CB -0.169 32.256 32.500 -0.125 0.000 0.713 232 K HN 0.463 nan 8.250 nan 0.000 0.444 233 K N -0.670 119.530 120.400 -0.334 0.000 2.116 233 K HA -0.108 4.212 4.320 0.000 0.000 0.203 233 K C 1.023 177.320 176.600 -0.504 0.000 1.052 233 K CA 1.289 57.241 56.287 -0.559 0.000 0.952 233 K CB 0.227 32.121 32.500 -1.010 0.000 0.729 233 K HN 0.133 nan 8.250 nan 0.000 0.446 234 Y N -1.378 118.862 120.300 -0.100 0.000 2.423 234 Y HA 0.285 4.835 4.550 0.000 0.000 0.257 234 Y C 0.191 176.055 175.900 -0.060 0.000 1.087 234 Y CA -0.361 57.694 58.100 -0.075 0.000 1.258 234 Y CB 0.753 39.163 38.460 -0.084 0.000 1.237 234 Y HN -0.126 nan 8.280 nan 0.000 0.517 235 M N 1.388 121.017 119.600 0.049 0.000 2.754 235 M HA 0.300 4.780 4.480 0.000 0.000 0.327 235 M C 0.299 176.591 176.300 -0.013 0.000 1.288 235 M CA 0.373 55.680 55.300 0.011 0.000 1.324 235 M CB 0.329 32.913 32.600 -0.026 0.000 1.169 235 M HN 0.091 nan 8.290 nan 0.000 0.494 236 R N 1.572 122.074 120.500 0.003 0.000 2.586 236 R HA 0.209 4.549 4.340 0.000 0.000 0.306 236 R C -0.086 176.206 176.300 -0.014 0.000 1.079 236 R CA -0.056 56.035 56.100 -0.014 0.000 1.083 236 R CB 0.195 30.490 30.300 -0.010 0.000 1.306 236 R HN 0.608 nan 8.270 nan 0.000 0.567 242 V N 1.963 121.857 119.914 -0.034 0.000 2.311 242 V HA -0.269 3.851 4.120 0.000 0.000 0.256 242 V C 1.958 178.045 176.094 -0.012 0.000 1.077 242 V CA 1.794 64.073 62.300 -0.035 0.000 1.067 242 V CB -0.558 31.199 31.823 -0.111 0.000 0.659 242 V HN 0.636 nan 8.190 nan 0.000 0.451 243 L N -0.323 120.874 121.223 -0.044 0.000 2.627 243 L HA 0.028 4.368 4.340 0.000 0.000 0.232 243 L C 1.637 178.515 176.870 0.013 0.000 1.150 243 L CA 0.313 55.144 54.840 -0.016 0.000 0.917 243 L CB -0.685 41.340 42.059 -0.058 0.000 1.104 243 L HN 0.353 nan 8.230 nan 0.000 0.445 244 D N 0.390 120.798 120.400 0.012 0.000 2.221 244 D HA -0.091 4.549 4.640 0.000 0.000 0.204 244 D C 0.503 176.824 176.300 0.034 0.000 0.982 244 D CA 1.081 55.087 54.000 0.010 0.000 0.857 244 D CB 0.144 40.947 40.800 0.004 0.000 0.934 244 D HN 0.231 nan 8.370 nan 0.000 0.475 245 N N 0.134 118.880 118.700 0.077 0.000 2.372 245 N HA 0.209 4.949 4.740 0.000 0.000 0.285 245 N C 0.348 175.963 175.510 0.175 0.000 1.008 245 N CA -0.281 52.825 53.050 0.094 0.000 0.880 245 N CB 2.022 40.558 38.487 0.081 0.000 1.239 245 N HN -0.020 nan 8.380 nan 0.000 0.484 246 L N 0.677 121.973 121.223 0.121 0.000 2.552 246 L HA 0.087 4.427 4.340 0.000 0.000 0.227 246 L C 0.398 177.351 176.870 0.140 0.000 1.146 246 L CA 0.999 55.942 54.840 0.173 0.000 0.858 246 L CB -0.009 42.104 42.059 0.090 0.000 0.969 246 L HN 0.227 nan 8.230 nan 0.000 0.451 247 K N -0.639 119.710 120.400 -0.084 0.000 2.426 247 K HA 0.687 5.007 4.320 0.000 0.000 0.251 247 K C -0.328 175.856 176.600 -0.694 0.000 0.941 247 K CA -0.502 55.541 56.287 -0.406 0.000 0.808 247 K CB 2.570 34.954 32.500 -0.193 0.000 1.265 247 K HN -0.045 nan 8.250 nan 0.000 0.432 248 G N 0.311 108.463 108.800 -1.080 0.000 2.782 248 G HA2 0.123 4.083 3.960 0.000 0.000 0.304 248 G HA3 0.123 4.083 3.960 0.000 0.000 0.304 248 G C -0.337 174.341 174.900 -0.370 0.000 1.315 248 G CA -0.468 44.245 45.100 -0.645 0.000 0.791 248 G HN 0.455 nan 8.290 nan 0.000 0.519 249 D N -0.695 119.617 120.400 -0.147 0.000 2.158 249 D HA -0.127 4.513 4.640 0.000 0.000 0.197 249 D C 2.071 178.355 176.300 -0.027 0.000 0.995 249 D CA 2.099 56.066 54.000 -0.054 0.000 0.846 249 D CB -0.124 40.680 40.800 0.006 0.000 0.941 249 D HN 0.523 nan 8.370 nan 0.000 0.456 250 C N -1.187 118.127 119.300 0.023 0.000 3.101 250 C HA 0.609 5.069 4.460 0.000 0.000 0.253 250 C C -0.394 174.712 174.990 0.193 0.000 1.754 250 C CA -0.974 58.104 59.018 0.100 0.000 1.756 250 C CB -1.430 26.390 27.740 0.132 0.000 3.227 250 C HN 0.245 nan 8.230 nan 0.000 0.483 251 Y N -0.601 119.721 120.300 0.037 0.000 2.677 251 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 251 Y C -1.413 174.511 175.900 0.041 0.000 1.196 251 Y CA -0.933 57.192 58.100 0.040 0.000 1.059 251 Y CB 0.563 39.038 38.460 0.024 0.000 1.315 251 Y HN 0.481 nan 8.280 nan 0.000 0.455 252 Q N 1.076 121.002 119.800 0.211 0.000 2.391 252 Q HA 0.767 5.107 4.340 0.000 0.000 0.279 252 Q C -2.324 173.800 176.000 0.207 0.000 1.028 252 Q CA -1.284 54.598 55.803 0.132 0.000 0.836 252 Q CB 3.007 31.782 28.738 0.061 0.000 1.414 252 Q HN 0.628 nan 8.270 nan 0.000 0.397 253 V N 2.980 122.998 119.914 0.173 0.000 2.417 253 V HA 0.430 4.551 4.120 0.000 0.000 0.291 253 V C -0.452 175.693 176.094 0.086 0.000 1.024 253 V CA -0.655 61.720 62.300 0.126 0.000 0.861 253 V CB 1.281 33.171 31.823 0.111 0.000 0.985 253 V HN 0.655 nan 8.190 nan 0.000 0.436 254 L N 5.611 126.878 121.223 0.074 0.000 2.272 254 L HA 0.529 4.869 4.340 0.000 0.000 0.289 254 L C -0.407 176.480 176.870 0.028 0.000 1.032 254 L CA -0.608 54.264 54.840 0.054 0.000 0.810 254 L CB 1.447 43.544 42.059 0.064 0.000 1.205 254 L HN 0.415 nan 8.230 nan 0.000 0.422 255 I N 4.405 124.989 120.570 0.022 0.000 2.256 255 I HA 0.253 4.423 4.170 0.000 0.000 0.294 255 I C 0.304 176.420 176.117 -0.003 0.000 1.127 255 I CA 0.235 61.540 61.300 0.008 0.000 1.247 255 I CB -0.712 37.301 38.000 0.022 0.000 1.460 255 I HN 0.812 nan 8.210 nan 0.000 0.511 256 E N 2.803 122.985 120.200 -0.030 0.000 2.422 256 E HA 0.200 4.550 4.350 0.000 0.000 0.280 256 E C -1.358 175.192 176.600 -0.082 0.000 1.091 256 E CA -0.926 55.446 56.400 -0.046 0.000 0.849 256 E CB 1.005 30.691 29.700 -0.024 0.000 1.353 256 E HN 0.103 nan 8.360 nan 0.000 0.449 257 D N 0.861 121.209 120.400 -0.087 0.000 2.531 257 D HA -0.030 4.610 4.640 0.000 0.000 0.239 257 D C 1.155 177.425 176.300 -0.050 0.000 1.144 257 D CA -0.001 53.954 54.000 -0.074 0.000 0.869 257 D CB 0.908 41.687 40.800 -0.036 0.000 1.160 257 D HN 0.662 nan 8.370 nan 0.000 0.484 258 C N 4.341 123.616 119.300 -0.041 0.000 2.481 258 C HA 0.046 4.506 4.460 0.000 0.000 0.275 258 C C 2.467 177.436 174.990 -0.035 0.000 1.419 258 C CA -0.476 58.517 59.018 -0.043 0.000 1.773 258 C CB -0.877 26.845 27.740 -0.031 0.000 1.862 258 C HN 0.632 nan 8.230 nan 0.000 0.530 259 I N 2.577 123.151 120.570 0.007 0.000 2.163 259 I HA -0.026 4.144 4.170 0.000 0.000 0.240 259 I C 0.010 176.124 176.117 -0.005 0.000 1.081 259 I CA 1.431 62.751 61.300 0.033 0.000 1.353 259 I CB -2.363 35.716 38.000 0.131 0.000 1.054 259 I HN 0.196 nan 8.210 nan 0.000 0.407 260 P HA -0.098 nan 4.420 nan 0.000 0.215 260 P C 2.214 179.448 177.300 -0.111 0.000 1.153 260 P CA 1.127 64.201 63.100 -0.043 0.000 0.853 260 P CB 0.030 31.710 31.700 -0.033 0.000 0.788 261 V N -0.636 119.176 119.914 -0.170 0.000 2.343 261 V HA -0.222 3.898 4.120 0.000 0.000 0.247 261 V C 2.455 178.271 176.094 -0.463 0.000 1.051 261 V CA 1.591 63.667 62.300 -0.373 0.000 1.036 261 V CB -1.237 30.365 31.823 -0.368 0.000 0.654 261 V HN 0.078 nan 8.190 nan 0.000 0.451 262 L N -0.545 120.551 121.223 -0.213 0.000 2.046 262 L HA -0.220 4.120 4.340 0.000 0.000 0.208 262 L C 2.630 179.494 176.870 -0.011 0.000 1.077 262 L CA 1.768 56.570 54.840 -0.063 0.000 0.747 262 L CB -0.503 41.559 42.059 0.004 0.000 0.896 262 L HN 0.300 nan 8.230 nan 0.000 0.432 263 K N -0.529 119.852 120.400 -0.033 0.000 2.057 263 K HA -0.213 4.107 4.320 0.000 0.000 0.207 263 K C 2.209 178.809 176.600 -0.000 0.000 1.049 263 K CA 1.214 57.498 56.287 -0.006 0.000 0.931 263 K CB -0.136 32.360 32.500 -0.007 0.000 0.714 263 K HN 0.170 nan 8.250 nan 0.000 0.440 264 R N 0.110 120.584 120.500 -0.043 0.000 2.070 264 R HA -0.174 4.166 4.340 0.000 0.000 0.233 264 R C 2.032 178.400 176.300 0.113 0.000 1.137 264 R CA 1.599 57.694 56.100 -0.009 0.000 0.945 264 R CB -0.259 29.995 30.300 -0.077 0.000 0.845 264 R HN 0.148 nan 8.270 nan 0.000 0.430 265 Y N 0.332 120.679 120.300 0.078 0.000 2.207 265 Y HA -0.098 4.452 4.550 0.000 0.000 0.287 265 Y C 2.407 178.347 175.900 0.066 0.000 1.156 265 Y CA 0.702 58.865 58.100 0.104 0.000 1.182 265 Y CB -1.048 37.544 38.460 0.221 0.000 0.979 265 Y HN 0.261 nan 8.280 nan 0.000 0.521 266 A N 0.048 122.992 122.820 0.206 0.000 1.877 266 A HA -0.224 4.096 4.320 0.000 0.000 0.216 266 A C 2.290 179.899 177.584 0.041 0.000 1.186 266 A CA 1.999 54.087 52.037 0.086 0.000 0.620 266 A CB -0.581 18.435 19.000 0.026 0.000 0.822 266 A HN 0.250 nan 8.150 nan 0.000 0.443 267 K N 0.655 121.082 120.400 0.045 0.000 2.001 267 K HA -0.194 4.126 4.320 0.000 0.000 0.214 267 K C 1.663 178.285 176.600 0.036 0.000 1.050 267 K CA 2.341 58.645 56.287 0.029 0.000 0.934 267 K CB -0.591 31.927 32.500 0.029 0.000 0.718 267 K HN 0.651 nan 8.250 nan 0.000 0.443 268 E N -1.177 119.064 120.200 0.068 0.000 2.409 268 E HA 0.011 4.361 4.350 0.000 0.000 0.198 268 E C 0.767 177.383 176.600 0.026 0.000 1.024 268 E CA 0.553 56.986 56.400 0.056 0.000 0.861 268 E CB -0.154 29.603 29.700 0.095 0.000 0.788 268 E HN 0.580 nan 8.360 nan 0.000 0.521 269 G N 2.372 111.187 108.800 0.026 0.000 2.176 269 G HA2 -0.362 3.598 3.960 0.000 0.000 0.252 269 G HA3 -0.362 3.598 3.960 0.000 0.000 0.252 269 G C 0.093 174.972 174.900 -0.035 0.000 1.024 269 G CA 0.373 45.471 45.100 -0.004 0.000 0.755 269 G HN 0.253 nan 8.290 nan 0.000 0.507 270 R N 0.424 120.904 120.500 -0.034 0.000 2.390 270 R HA 0.528 4.868 4.340 0.000 0.000 0.291 270 R C 0.022 176.184 176.300 -0.230 0.000 1.070 270 R CA -0.084 55.899 56.100 -0.195 0.000 1.014 270 R CB 0.458 30.581 30.300 -0.295 0.000 1.007 270 R HN 0.461 nan 8.270 nan 0.000 0.466 271 E N 2.971 122.934 120.200 -0.397 0.000 2.336 271 E HA 0.360 4.710 4.350 0.000 0.000 0.267 271 E C -1.340 174.930 176.600 -0.549 0.000 0.906 271 E CA -0.738 55.500 56.400 -0.270 0.000 0.781 271 E CB 1.901 31.539 29.700 -0.104 0.000 1.261 271 E HN 0.356 nan 8.360 nan 0.000 0.436 272 F N 0.347 120.296 119.950 -0.000 0.000 2.576 272 F HA 0.239 4.766 4.527 0.000 0.000 0.313 272 F C 1.142 176.935 175.800 -0.013 0.000 1.078 272 F CA -0.768 57.242 58.000 0.016 0.000 0.921 272 F CB 1.518 40.559 39.000 0.070 0.000 1.232 272 F HN 0.392 nan 8.300 nan 0.000 0.459 273 D N 0.645 121.122 120.400 0.130 0.000 2.178 273 D HA -0.138 4.502 4.640 0.000 0.000 0.202 273 D C -0.453 175.597 176.300 -0.417 0.000 0.974 273 D CA 1.911 55.816 54.000 -0.158 0.000 0.841 273 D CB 0.148 40.851 40.800 -0.161 0.000 0.953 273 D HN 0.287 nan 8.370 nan 0.000 0.478 274 Y N -0.800 119.651 120.300 0.252 0.000 2.524 274 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 274 Y C -0.299 175.738 175.900 0.229 0.000 1.005 274 Y CA -0.932 57.315 58.100 0.246 0.000 1.025 274 Y CB 2.261 40.943 38.460 0.370 0.000 1.275 274 Y HN -0.417 nan 8.280 nan 0.000 0.460 275 V N 4.642 124.770 119.914 0.357 0.000 2.531 275 V HA 0.492 4.613 4.120 0.000 0.000 0.301 275 V C -0.600 175.607 176.094 0.189 0.000 1.034 275 V CA -0.809 61.634 62.300 0.239 0.000 0.865 275 V CB 1.872 33.877 31.823 0.303 0.000 0.995 275 V HN 0.586 nan 8.190 nan 0.000 0.424 276 I N 4.318 124.961 120.570 0.121 0.000 2.411 276 I HA 0.371 4.541 4.170 0.000 0.000 0.284 276 I C -0.278 175.832 176.117 -0.012 0.000 1.012 276 I CA -0.453 60.888 61.300 0.069 0.000 1.119 276 I CB 1.700 39.782 38.000 0.135 0.000 1.261 276 I HN 0.542 nan 8.210 nan 0.000 0.448 277 N N 5.262 123.881 118.700 -0.135 0.000 2.521 277 N HA 0.061 4.801 4.740 0.000 0.000 0.236 277 N C -0.483 175.046 175.510 0.033 0.000 1.067 277 N CA 0.026 53.056 53.050 -0.033 0.000 0.939 277 N CB 0.678 39.158 38.487 -0.013 0.000 1.201 277 N HN 0.460 nan 8.380 nan 0.000 0.511 278 D N 3.858 124.297 120.400 0.065 0.000 2.894 278 D HA 0.239 4.879 4.640 0.000 0.000 0.273 278 D C 0.032 176.379 176.300 0.079 0.000 1.328 278 D CA -0.286 53.787 54.000 0.121 0.000 0.845 278 D CB -0.185 40.698 40.800 0.139 0.000 1.072 278 D HN 0.465 nan 8.370 nan 0.000 0.484 279 L N 0.205 121.461 121.223 0.054 0.000 2.475 279 L HA 0.318 4.658 4.340 0.000 0.000 0.253 279 L C 1.318 178.203 176.870 0.025 0.000 1.198 279 L CA -0.697 54.157 54.840 0.022 0.000 0.814 279 L CB 0.521 42.579 42.059 -0.003 0.000 1.134 279 L HN 0.114 nan 8.230 nan 0.000 0.478 280 T N -1.587 112.971 114.554 0.005 0.000 2.855 280 T HA 0.112 4.462 4.350 0.000 0.000 0.314 280 T C 1.172 175.880 174.700 0.013 0.000 1.077 280 T CA -0.146 61.955 62.100 0.002 0.000 1.095 280 T CB 0.853 69.721 68.868 -0.000 0.000 0.987 280 T HN 0.672 nan 8.240 nan 0.000 0.546 281 A N 1.584 124.414 122.820 0.017 0.000 1.892 281 A HA 0.087 4.407 4.320 0.000 0.000 0.218 281 A C 1.262 178.843 177.584 -0.005 0.000 1.188 281 A CA 1.152 53.206 52.037 0.027 0.000 0.631 281 A CB -0.725 18.305 19.000 0.050 0.000 0.822 281 A HN 0.752 nan 8.150 nan 0.000 0.447 282 V N 1.787 121.702 119.914 0.003 0.000 2.318 282 V HA 0.264 4.384 4.120 0.000 0.000 0.271 282 V C -2.447 173.680 176.094 0.055 0.000 1.030 282 V CA -1.662 60.647 62.300 0.015 0.000 0.844 282 V CB 0.842 32.674 31.823 0.015 0.000 1.015 282 V HN 0.194 nan 8.190 nan 0.000 0.460 283 P HA 0.182 nan 4.420 nan 0.000 0.267 283 P C -0.168 177.273 177.300 0.235 0.000 1.200 283 P CA -0.004 63.162 63.100 0.111 0.000 0.772 283 P CB 0.613 32.294 31.700 -0.032 0.000 0.855 284 I N 1.197 121.863 120.570 0.160 0.000 2.428 284 I HA 0.237 4.407 4.170 0.000 0.000 0.289 284 I C 0.761 176.976 176.117 0.163 0.000 1.019 284 I CA 0.345 61.723 61.300 0.130 0.000 1.351 284 I CB 0.896 38.932 38.000 0.059 0.000 1.412 284 I HN 0.256 nan 8.210 nan 0.000 0.513 285 S N 2.320 118.071 115.700 0.084 0.000 2.526 285 S HA 0.359 4.829 4.470 0.000 0.000 0.293 285 S C 0.491 175.107 174.600 0.027 0.000 1.092 285 S CA -0.471 57.725 58.200 -0.006 0.000 0.980 285 S CB 1.525 64.570 63.200 -0.258 0.000 1.048 285 S HN 0.771 nan 8.310 nan 0.000 0.483 286 T N 0.647 115.223 114.554 0.035 0.000 3.086 286 T HA 0.339 4.689 4.350 0.000 0.000 0.250 286 T C 0.630 175.337 174.700 0.011 0.000 1.074 286 T CA 0.027 62.168 62.100 0.069 0.000 0.988 286 T CB -0.004 68.934 68.868 0.118 0.000 0.988 286 T HN 0.318 nan 8.240 nan 0.000 0.530 287 S N 1.950 117.628 115.700 -0.037 0.000 2.623 287 S HA 0.645 5.115 4.470 0.000 0.000 0.287 287 S C -1.909 172.645 174.600 -0.076 0.000 1.123 287 S CA -1.051 57.115 58.200 -0.056 0.000 1.016 287 S CB 0.186 63.341 63.200 -0.075 0.000 1.233 287 S HN 0.447 nan 8.310 nan 0.000 0.512 293 T N 1.275 115.785 114.554 -0.074 0.000 2.635 293 T HA -0.166 4.184 4.350 0.000 0.000 0.267 293 T C 1.166 175.671 174.700 -0.324 0.000 1.040 293 T CA 2.168 64.106 62.100 -0.270 0.000 1.156 293 T CB -0.297 68.265 68.868 -0.511 0.000 0.863 293 T HN 0.568 nan 8.240 nan 0.000 0.430 294 W N 1.366 122.712 121.300 0.076 0.000 2.467 294 W HA 0.043 4.703 4.660 0.000 0.000 0.275 294 W C 2.483 179.030 176.519 0.046 0.000 1.239 294 W CA 0.015 57.390 57.345 0.050 0.000 1.266 294 W CB -0.158 29.311 29.460 0.016 0.000 1.112 294 W HN 0.179 nan 8.180 nan 0.000 0.576 295 E N -0.120 120.207 120.200 0.213 0.000 2.072 295 E HA -0.183 4.167 4.350 0.000 0.000 0.191 295 E C 1.916 178.631 176.600 0.191 0.000 0.985 295 E CA 0.989 57.486 56.400 0.162 0.000 0.801 295 E CB -1.002 28.774 29.700 0.126 0.000 0.750 295 E HN 0.250 nan 8.360 nan 0.000 0.452 296 F N 1.688 121.637 119.950 -0.003 0.000 2.102 296 F HA -0.136 4.391 4.527 0.000 0.000 0.298 296 F C 2.170 177.973 175.800 0.005 0.000 1.105 296 F CA 1.022 59.014 58.000 -0.013 0.000 1.239 296 F CB -0.567 38.409 39.000 -0.039 0.000 0.991 296 F HN -0.073 nan 8.300 nan 0.000 0.474 297 L N -0.279 120.927 121.223 -0.028 0.000 2.079 297 L HA -0.247 4.094 4.340 0.000 0.000 0.210 297 L C 2.746 179.597 176.870 -0.032 0.000 1.081 297 L CA 1.669 56.474 54.840 -0.059 0.000 0.752 297 L CB -0.778 41.330 42.059 0.083 0.000 0.896 297 L HN 0.093 nan 8.230 nan 0.000 0.433 298 R N 0.353 120.860 120.500 0.011 0.000 2.075 298 R HA -0.193 4.147 4.340 0.000 0.000 0.232 298 R C 2.355 178.640 176.300 -0.026 0.000 1.126 298 R CA 1.352 57.436 56.100 -0.026 0.000 0.963 298 R CB -0.260 30.045 30.300 0.008 0.000 0.858 298 R HN 0.196 nan 8.270 nan 0.000 0.435 299 L N 1.351 122.581 121.223 0.012 0.000 2.013 299 L HA -0.176 4.164 4.340 0.000 0.000 0.212 299 L C 2.063 178.913 176.870 -0.034 0.000 1.073 299 L CA 1.759 56.614 54.840 0.024 0.000 0.753 299 L CB -0.398 41.735 42.059 0.123 0.000 0.890 299 L HN 0.214 nan 8.230 nan 0.000 0.432 300 I N -1.519 118.982 120.570 -0.116 0.000 2.252 300 I HA -0.294 3.876 4.170 0.000 0.000 0.245 300 I C 2.387 178.464 176.117 -0.066 0.000 1.102 300 I CA 0.963 62.194 61.300 -0.115 0.000 1.385 300 I CB -0.243 37.632 38.000 -0.209 0.000 1.064 300 I HN 0.247 nan 8.210 nan 0.000 0.414 301 L N 0.248 121.412 121.223 -0.098 0.000 2.017 301 L HA -0.269 4.071 4.340 0.000 0.000 0.208 301 L C 2.285 179.059 176.870 -0.160 0.000 1.073 301 L CA 1.438 56.154 54.840 -0.206 0.000 0.745 301 L CB -0.546 41.377 42.059 -0.227 0.000 0.894 301 L HN 0.264 nan 8.230 nan 0.000 0.432 302 D N 0.016 120.375 120.400 -0.067 0.000 2.084 302 D HA -0.172 4.468 4.640 0.000 0.000 0.194 302 D C 2.329 178.652 176.300 0.039 0.000 0.990 302 D CA 1.300 55.313 54.000 0.022 0.000 0.826 302 D CB -0.090 40.735 40.800 0.041 0.000 0.971 302 D HN 0.169 nan 8.370 nan 0.000 0.453 303 L N 0.119 121.347 121.223 0.008 0.000 2.042 303 L HA -0.172 4.168 4.340 0.000 0.000 0.210 303 L C 2.624 179.526 176.870 0.054 0.000 1.076 303 L CA 1.008 55.860 54.840 0.019 0.000 0.749 303 L CB -0.428 41.645 42.059 0.023 0.000 0.893 303 L HN -0.039 nan 8.230 nan 0.000 0.432 304 S N -0.561 115.162 115.700 0.039 0.000 2.359 304 S HA -0.175 4.295 4.470 0.000 0.000 0.224 304 S C 2.013 176.658 174.600 0.075 0.000 1.035 304 S CA 1.350 59.596 58.200 0.077 0.000 1.018 304 S CB -0.183 63.042 63.200 0.041 0.000 0.876 304 S HN 0.276 nan 8.310 nan 0.000 0.448 305 M N 1.376 120.986 119.600 0.017 0.000 2.159 305 M HA -0.038 4.442 4.480 0.000 0.000 0.263 305 M C 1.845 178.310 176.300 0.276 0.000 1.063 305 M CA 1.413 56.788 55.300 0.125 0.000 1.110 305 M CB -1.144 31.529 32.600 0.121 0.000 1.374 305 M HN 0.257 nan 8.290 nan 0.000 0.411 306 K N 0.144 120.647 120.400 0.172 0.000 2.209 306 K HA -0.081 4.239 4.320 0.000 0.000 0.204 306 K C 1.590 178.229 176.600 0.065 0.000 1.048 306 K CA 1.352 57.611 56.287 -0.047 0.000 0.940 306 K CB -0.192 32.172 32.500 -0.226 0.000 0.729 306 K HN 0.411 nan 8.250 nan 0.000 0.451 307 V N -0.943 119.067 119.914 0.159 0.000 3.444 307 V HA 0.228 4.348 4.120 0.000 0.000 0.308 307 V C 0.005 176.281 176.094 0.303 0.000 1.371 307 V CA -0.482 61.975 62.300 0.260 0.000 1.141 307 V CB -0.360 31.718 31.823 0.425 0.000 1.037 307 V HN -0.003 nan 8.190 nan 0.000 0.433 308 L N 1.609 122.964 121.223 0.220 0.000 2.309 308 L HA 0.536 4.876 4.340 0.000 0.000 0.282 308 L C 0.395 177.342 176.870 0.127 0.000 1.036 308 L CA -0.451 54.507 54.840 0.198 0.000 0.806 308 L CB 1.361 43.525 42.059 0.174 0.000 1.220 308 L HN 0.147 nan 8.230 nan 0.000 0.429 309 K N 2.354 122.801 120.400 0.078 0.000 2.414 309 K HA -0.048 4.272 4.320 0.000 0.000 0.272 309 K C 0.704 177.326 176.600 0.037 0.000 0.993 309 K CA 0.184 56.489 56.287 0.030 0.000 0.964 309 K CB 0.665 33.153 32.500 -0.020 0.000 0.925 309 K HN 0.634 nan 8.250 nan 0.000 0.487 310 Q N 2.077 121.898 119.800 0.036 0.000 2.152 310 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 310 Q C 0.772 176.794 176.000 0.037 0.000 0.985 310 Q CA 2.329 58.159 55.803 0.044 0.000 0.863 310 Q CB -0.014 28.746 28.738 0.037 0.000 0.904 310 Q HN 0.682 nan 8.270 nan 0.000 0.422 311 D N -1.475 118.925 120.400 0.000 0.000 2.328 311 D HA 0.148 4.788 4.640 0.000 0.000 0.221 311 D C 0.722 176.977 176.300 -0.075 0.000 1.072 311 D CA 0.398 54.382 54.000 -0.025 0.000 0.850 311 D CB -0.569 40.204 40.800 -0.044 0.000 0.922 311 D HN 0.244 nan 8.370 nan 0.000 0.516 312 G N -0.123 108.636 108.800 -0.069 0.000 2.621 312 G HA2 0.428 4.388 3.960 0.000 0.000 0.271 312 G HA3 0.428 4.388 3.960 0.000 0.000 0.271 312 G C -0.403 174.445 174.900 -0.087 0.000 1.236 312 G CA -0.682 44.320 45.100 -0.164 0.000 0.958 312 G HN 0.096 nan 8.290 nan 0.000 0.512 313 K N -0.947 119.373 120.400 -0.134 0.000 2.464 313 K HA 0.300 4.620 4.320 0.000 0.000 0.253 313 K C -1.885 174.681 176.600 -0.057 0.000 0.933 313 K CA -0.697 55.551 56.287 -0.065 0.000 0.801 313 K CB 2.725 35.104 32.500 -0.202 0.000 1.271 313 K HN 0.540 nan 8.250 nan 0.000 0.430 314 Y N 2.646 122.841 120.300 -0.174 0.000 2.341 314 Y HA 0.509 5.060 4.550 0.000 0.000 0.337 314 Y C -1.450 174.345 175.900 -0.175 0.000 1.014 314 Y CA -0.671 57.383 58.100 -0.075 0.000 1.111 314 Y CB 0.683 39.177 38.460 0.056 0.000 1.194 314 Y HN 0.399 nan 8.280 nan 0.000 0.462 315 F N 3.180 123.031 119.950 -0.165 0.000 2.546 315 F HA 0.694 5.221 4.527 0.000 0.000 0.320 315 F C 0.149 175.750 175.800 -0.331 0.000 1.076 315 F CA -0.676 57.274 58.000 -0.082 0.000 0.928 315 F CB 2.369 41.389 39.000 0.032 0.000 1.189 315 F HN 0.468 nan 8.300 nan 0.000 0.465 316 T N 0.932 115.582 114.554 0.160 0.000 2.821 316 T HA 0.444 4.794 4.350 0.000 0.000 0.306 316 T C -1.680 173.151 174.700 0.219 0.000 1.313 316 T CA -0.804 61.356 62.100 0.100 0.000 1.012 316 T CB 1.358 70.240 68.868 0.024 0.000 1.298 316 T HN 0.607 nan 8.240 nan 0.000 0.502 317 Q N 1.394 121.249 119.800 0.092 0.000 2.293 317 Q HA 0.668 5.009 4.340 0.000 0.000 0.251 317 Q C 0.742 176.723 176.000 -0.031 0.000 0.930 317 Q CA -0.091 55.624 55.803 -0.147 0.000 0.893 317 Q CB 1.152 29.876 28.738 -0.024 0.000 1.215 317 Q HN 0.712 nan 8.270 nan 0.000 0.425 318 G N 1.735 110.463 108.800 -0.120 0.000 2.600 318 G HA2 0.211 4.171 3.960 0.000 0.000 0.225 318 G HA3 0.211 4.171 3.960 0.000 0.000 0.225 318 G C -0.187 174.522 174.900 -0.318 0.000 1.623 318 G CA 0.195 45.214 45.100 -0.136 0.000 0.903 318 G HN 0.649 nan 8.290 nan 0.000 0.574 319 N N -2.684 115.572 118.700 -0.740 0.000 3.261 319 N HA 0.071 4.812 4.740 0.000 0.000 0.248 319 N C -1.067 173.327 175.510 -1.860 0.000 1.498 319 N CA -0.447 51.912 53.050 -1.153 0.000 0.884 319 N CB 0.857 39.053 38.487 -0.484 0.000 1.428 319 N HN 0.410 nan 8.380 nan 0.000 0.517 320 C N 1.114 119.425 119.300 -1.648 0.000 2.611 320 C HA 0.116 4.576 4.460 0.000 0.000 0.416 320 C C 2.432 177.191 174.990 -0.386 0.000 1.366 320 C CA 0.052 58.606 59.018 -0.773 0.000 1.761 320 C CB -0.840 26.750 27.740 -0.250 0.000 2.619 320 C HN 0.417 nan 8.230 nan 0.000 0.606 321 V N 5.899 125.697 119.914 -0.192 0.000 2.720 321 V HA -0.100 4.021 4.120 0.000 0.000 0.256 321 V C 1.877 177.936 176.094 -0.059 0.000 1.082 321 V CA 2.317 64.554 62.300 -0.105 0.000 1.101 321 V CB -0.673 31.134 31.823 -0.027 0.000 0.693 321 V HN 0.939 nan 8.190 nan 0.000 0.479 322 N N 0.097 118.772 118.700 -0.041 0.000 2.446 322 N HA 0.103 4.843 4.740 0.000 0.000 0.179 322 N C 0.750 176.249 175.510 -0.018 0.000 1.054 322 N CA 0.512 53.555 53.050 -0.013 0.000 0.905 322 N CB -0.149 38.345 38.487 0.012 0.000 0.973 322 N HN 0.431 nan 8.380 nan 0.000 0.448 323 L N 2.075 123.271 121.223 -0.046 0.000 2.480 323 L HA 0.115 4.455 4.340 0.000 0.000 0.243 323 L C 1.537 178.399 176.870 -0.013 0.000 1.315 323 L CA -0.167 54.659 54.840 -0.023 0.000 1.231 323 L CB -0.483 41.558 42.059 -0.029 0.000 1.444 323 L HN 0.121 nan 8.230 nan 0.000 0.409 324 T N -3.435 111.116 114.554 -0.005 0.000 2.833 324 T HA -0.167 4.183 4.350 0.000 0.000 0.269 324 T C 1.356 176.056 174.700 -0.000 0.000 1.054 324 T CA 1.035 63.137 62.100 0.002 0.000 1.135 324 T CB 0.053 68.924 68.868 0.005 0.000 0.869 324 T HN 0.508 nan 8.240 nan 0.000 0.466 325 E N 1.642 121.841 120.200 -0.002 0.000 2.046 325 E HA 0.087 4.437 4.350 0.000 0.000 0.190 325 E C 2.745 179.319 176.600 -0.045 0.000 0.982 325 E CA 0.903 57.288 56.400 -0.025 0.000 0.800 325 E CB -0.391 29.302 29.700 -0.011 0.000 0.756 325 E HN 0.642 nan 8.360 nan 0.000 0.449 326 A N 1.453 124.296 122.820 0.037 0.000 1.908 326 A HA -0.177 4.143 4.320 0.000 0.000 0.218 326 A C 2.230 179.871 177.584 0.095 0.000 1.181 326 A CA 1.162 53.285 52.037 0.143 0.000 0.627 326 A CB -0.707 18.454 19.000 0.268 0.000 0.818 326 A HN 0.123 nan 8.150 nan 0.000 0.445 327 L N -0.901 120.362 121.223 0.066 0.000 2.046 327 L HA -0.158 4.182 4.340 0.000 0.000 0.208 327 L C 2.938 179.861 176.870 0.087 0.000 1.077 327 L CA 1.494 56.404 54.840 0.117 0.000 0.747 327 L CB -0.461 41.658 42.059 0.100 0.000 0.896 327 L HN 0.507 nan 8.230 nan 0.000 0.432 328 S N 0.151 115.849 115.700 -0.003 0.000 2.356 328 S HA -0.153 4.317 4.470 0.000 0.000 0.223 328 S C 2.031 176.514 174.600 -0.194 0.000 1.032 328 S CA 1.185 59.348 58.200 -0.063 0.000 1.005 328 S CB -0.234 62.927 63.200 -0.065 0.000 0.867 328 S HN 0.292 nan 8.310 nan 0.000 0.449 329 L N -0.075 120.926 121.223 -0.370 0.000 2.042 329 L HA -0.132 4.208 4.340 0.000 0.000 0.210 329 L C 2.435 178.923 176.870 -0.637 0.000 1.076 329 L CA 2.018 56.416 54.840 -0.736 0.000 0.749 329 L CB -0.729 40.459 42.059 -1.452 0.000 0.893 329 L HN 0.479 nan 8.230 nan 0.000 0.432 330 Y N 1.200 121.246 120.300 -0.422 0.000 2.145 330 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 330 Y C 2.411 178.152 175.900 -0.265 0.000 1.145 330 Y CA 1.843 59.879 58.100 -0.107 0.000 1.148 330 Y CB -0.112 38.352 38.460 0.006 0.000 0.981 330 Y HN 0.176 nan 8.280 nan 0.000 0.507 331 E N -0.080 119.943 120.200 -0.295 0.000 2.347 331 E HA -0.193 4.158 4.350 0.000 0.000 0.196 331 E C 2.018 178.404 176.600 -0.358 0.000 1.008 331 E CA 0.814 56.938 56.400 -0.459 0.000 0.852 331 E CB -0.100 29.467 29.700 -0.222 0.000 0.783 331 E HN 0.637 nan 8.360 nan 0.000 0.505 332 E N 0.874 120.904 120.200 -0.283 0.000 2.085 332 E HA -0.253 4.097 4.350 0.000 0.000 0.194 332 E C 1.793 178.246 176.600 -0.246 0.000 0.994 332 E CA 0.999 57.262 56.400 -0.228 0.000 0.801 332 E CB 0.192 29.751 29.700 -0.235 0.000 0.743 332 E HN 0.130 nan 8.360 nan 0.000 0.453 333 Q N 0.072 119.684 119.800 -0.314 0.000 2.297 333 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 333 Q C 2.284 178.087 176.000 -0.329 0.000 0.962 333 Q CA 0.631 56.273 55.803 -0.269 0.000 0.879 333 Q CB -0.058 28.545 28.738 -0.224 0.000 0.947 333 Q HN 0.426 nan 8.270 nan 0.000 0.462 334 L N -0.496 120.453 121.223 -0.456 0.000 2.275 334 L HA -0.052 4.288 4.340 0.000 0.000 0.215 334 L C 1.894 178.621 176.870 -0.239 0.000 1.119 334 L CA 0.927 55.520 54.840 -0.411 0.000 0.790 334 L CB -0.343 41.373 42.059 -0.572 0.000 0.919 334 L HN 0.192 nan 8.230 nan 0.000 0.443 335 G N -0.526 108.160 108.800 -0.190 0.000 2.985 335 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 335 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 335 G C 1.187 176.021 174.900 -0.111 0.000 1.165 335 G CA -0.241 44.786 45.100 -0.123 0.000 0.776 335 G HN 0.310 nan 8.290 nan 0.000 0.541 336 R N -0.212 120.216 120.500 -0.121 0.000 2.662 336 R HA 0.361 4.701 4.340 0.000 0.000 0.396 336 R C -0.200 176.060 176.300 -0.067 0.000 1.096 336 R CA -0.228 55.822 56.100 -0.083 0.000 1.081 336 R CB 0.401 30.657 30.300 -0.073 0.000 1.382 336 R HN 0.219 nan 8.270 nan 0.000 0.580 337 L N -0.535 120.635 121.223 -0.089 0.000 2.397 337 L HA 0.317 4.658 4.340 0.000 0.000 0.266 337 L C 1.385 178.236 176.870 -0.032 0.000 1.040 337 L CA -1.021 53.787 54.840 -0.054 0.000 0.800 337 L CB 0.149 42.145 42.059 -0.105 0.000 1.324 337 L HN 0.111 nan 8.230 nan 0.000 0.469 338 Y N 0.030 120.298 120.300 -0.053 0.000 2.497 338 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 338 Y C 0.662 176.541 175.900 -0.034 0.000 1.137 338 Y CA -0.881 57.197 58.100 -0.035 0.000 1.285 338 Y CB -0.384 38.062 38.460 -0.024 0.000 0.991 338 Y HN 0.528 nan 8.280 nan 0.000 0.556 339 C N -0.332 118.520 119.300 -0.747 0.000 3.090 339 C HA 0.714 5.174 4.460 0.000 0.000 0.305 339 C C -2.839 171.928 174.990 -0.372 0.000 1.292 339 C CA -2.585 56.030 59.018 -0.671 0.000 1.482 339 C CB 1.613 28.715 27.740 -1.063 0.000 1.897 339 C HN 0.216 nan 8.230 nan 0.000 0.469 340 P HA 0.407 nan 4.420 nan 0.000 0.275 340 P C -0.251 176.930 177.300 -0.197 0.000 1.227 340 P CA 0.320 63.309 63.100 -0.185 0.000 0.781 340 P CB 1.067 32.690 31.700 -0.129 0.000 0.906 341 V N -0.410 119.387 119.914 -0.196 0.000 3.074 341 V HA 0.670 4.791 4.120 0.000 0.000 0.314 341 V C -0.555 175.356 176.094 -0.305 0.000 1.117 341 V CA -0.944 61.207 62.300 -0.248 0.000 1.014 341 V CB 2.408 34.097 31.823 -0.225 0.000 1.057 341 V HN 0.464 nan 8.190 nan 0.000 0.438 342 E N 1.403 121.232 120.200 -0.620 0.000 2.277 342 E HA 0.742 5.092 4.350 0.000 0.000 0.266 342 E C -1.684 174.246 176.600 -1.117 0.000 0.901 342 E CA -0.494 55.392 56.400 -0.856 0.000 0.782 342 E CB 2.828 31.877 29.700 -1.086 0.000 1.228 342 E HN 0.790 nan 8.360 nan 0.000 0.424 343 F N -0.954 118.505 119.950 -0.819 0.000 2.631 343 F HA 0.690 5.217 4.527 0.000 0.000 0.308 343 F C -0.851 174.971 175.800 0.036 0.000 1.097 343 F CA -0.844 56.924 58.000 -0.386 0.000 0.952 343 F CB 1.381 40.370 39.000 -0.018 0.000 1.307 343 F HN 0.344 nan 8.300 nan 0.000 0.450 344 S N 1.023 117.028 115.700 0.508 0.000 2.634 344 S HA 0.863 5.333 4.470 0.000 0.000 0.296 344 S C -1.552 173.290 174.600 0.404 0.000 1.104 344 S CA -1.023 57.414 58.200 0.394 0.000 0.920 344 S CB 2.323 65.767 63.200 0.407 0.000 1.111 344 S HN 1.028 nan 8.310 nan 0.000 0.493 345 K N 0.214 120.733 120.400 0.198 0.000 2.477 345 K HA 0.673 4.993 4.320 0.000 0.000 0.255 345 K C -1.455 175.166 176.600 0.033 0.000 0.952 345 K CA -0.741 55.544 56.287 -0.003 0.000 0.826 345 K CB 2.305 34.605 32.500 -0.333 0.000 1.331 345 K HN 0.751 nan 8.250 nan 0.000 0.437 346 E N 2.766 122.991 120.200 0.041 0.000 2.272 346 E HA 0.345 4.695 4.350 0.000 0.000 0.269 346 E C -1.217 175.445 176.600 0.104 0.000 0.877 346 E CA -0.879 55.564 56.400 0.073 0.000 0.755 346 E CB 1.702 31.449 29.700 0.078 0.000 1.192 346 E HN 0.575 nan 8.360 nan 0.000 0.422 347 I N 3.735 124.356 120.570 0.085 0.000 2.365 347 I HA 0.295 4.465 4.170 0.000 0.000 0.291 347 I C -0.572 175.630 176.117 0.143 0.000 1.004 347 I CA -0.718 60.655 61.300 0.121 0.000 1.311 347 I CB 1.429 39.474 38.000 0.075 0.000 1.401 347 I HN 0.220 nan 8.210 nan 0.000 0.491 348 V N 5.667 125.726 119.914 0.241 0.000 2.709 348 V HA 0.233 4.353 4.120 0.000 0.000 0.308 348 V C -0.586 175.633 176.094 0.208 0.000 1.062 348 V CA -0.738 61.670 62.300 0.180 0.000 0.901 348 V CB 2.132 34.026 31.823 0.118 0.000 1.003 348 V HN 0.861 nan 8.190 nan 0.000 0.425 349 C N 5.991 125.352 119.300 0.102 0.000 2.246 349 C HA 0.680 5.140 4.460 0.000 0.000 0.329 349 C C 0.012 175.012 174.990 0.017 0.000 1.221 349 C CA -0.216 58.856 59.018 0.091 0.000 1.697 349 C CB -0.493 27.286 27.740 0.066 0.000 2.312 349 C HN 0.685 nan 8.230 nan 0.000 0.509 350 V N 10.600 130.494 119.914 -0.033 0.000 2.347 350 V HA 0.289 4.410 4.120 0.000 0.000 0.280 350 V C -1.333 174.632 176.094 -0.215 0.000 1.021 350 V CA -1.111 61.043 62.300 -0.243 0.000 0.847 350 V CB 1.589 32.968 31.823 -0.741 0.000 0.990 350 V HN 0.714 nan 8.190 nan 0.000 0.444 351 P HA -0.213 nan 4.420 nan 0.000 0.214 351 P C 1.788 178.830 177.300 -0.429 0.000 1.169 351 P CA 2.009 65.059 63.100 -0.083 0.000 0.908 351 P CB 0.120 31.877 31.700 0.096 0.000 0.791 352 S N -2.834 112.432 115.700 -0.724 0.000 2.555 352 S HA -0.111 4.359 4.470 0.000 0.000 0.230 352 S C 1.884 176.386 174.600 -0.164 0.000 0.978 352 S CA 0.433 58.032 58.200 -1.002 0.000 0.934 352 S CB -1.512 61.290 63.200 -0.663 0.000 0.766 352 S HN 0.241 nan 8.310 nan 0.000 0.533 353 Y N 1.161 121.306 120.300 -0.259 0.000 2.337 353 Y HA 0.208 4.758 4.550 0.000 0.000 0.293 353 Y C 1.120 177.019 175.900 -0.003 0.000 1.123 353 Y CA 0.217 58.240 58.100 -0.129 0.000 1.201 353 Y CB -0.132 38.241 38.460 -0.145 0.000 1.011 353 Y HN 0.138 nan 8.280 nan 0.000 0.545 354 L N 1.246 122.554 121.223 0.142 0.000 4.232 354 L HA -0.294 4.046 4.340 0.000 0.000 0.415 354 L C -0.534 176.422 176.870 0.144 0.000 1.168 354 L CA 0.853 55.750 54.840 0.096 0.000 0.966 354 L CB -2.397 39.659 42.059 -0.006 0.000 2.052 354 L HN 0.431 nan 8.230 nan 0.000 0.887 355 E N -1.152 119.184 120.200 0.226 0.000 2.380 355 E HA 0.637 4.987 4.350 0.000 0.000 0.281 355 E C -0.736 176.076 176.600 0.353 0.000 0.999 355 E CA -1.169 55.386 56.400 0.260 0.000 0.800 355 E CB 1.472 31.345 29.700 0.288 0.000 1.228 355 E HN 0.101 nan 8.360 nan 0.000 0.436 356 L N 1.615 123.006 121.223 0.280 0.000 2.397 356 L HA 0.359 4.699 4.340 0.000 0.000 0.271 356 L C -0.222 176.884 176.870 0.394 0.000 1.148 356 L CA -0.300 54.715 54.840 0.291 0.000 0.825 356 L CB 0.571 42.733 42.059 0.171 0.000 1.117 356 L HN 0.415 nan 8.230 nan 0.000 0.456 357 W N 3.129 124.531 121.300 0.170 0.000 2.736 357 W HA 0.531 5.191 4.660 0.000 0.000 0.335 357 W C -1.314 175.261 176.519 0.093 0.000 1.059 357 W CA -0.659 56.770 57.345 0.139 0.000 1.226 357 W CB 2.065 31.669 29.460 0.241 0.000 1.416 357 W HN 0.071 nan 8.180 nan 0.000 0.505 358 V N 5.429 125.139 119.914 -0.340 0.000 2.481 358 V HA 0.398 4.518 4.120 0.000 0.000 0.286 358 V C -0.491 175.459 176.094 -0.240 0.000 1.042 358 V CA -0.244 61.936 62.300 -0.201 0.000 0.928 358 V CB 1.164 32.796 31.823 -0.319 0.000 0.986 358 V HN 0.305 nan 8.190 nan 0.000 0.462 359 F N 2.958 122.860 119.950 -0.081 0.000 2.546 359 F HA 0.641 5.168 4.527 0.000 0.000 0.320 359 F C -0.487 175.293 175.800 -0.033 0.000 1.076 359 F CA -0.643 57.371 58.000 0.024 0.000 0.928 359 F CB 1.889 40.909 39.000 0.034 0.000 1.189 359 F HN 0.323 nan 8.300 nan 0.000 0.465 360 Y N 0.310 120.819 120.300 0.349 0.000 2.409 360 Y HA 0.532 5.083 4.550 0.000 0.000 0.339 360 Y C -0.029 176.142 175.900 0.452 0.000 1.033 360 Y CA -0.725 57.597 58.100 0.369 0.000 1.094 360 Y CB 2.350 41.003 38.460 0.321 0.000 1.210 360 Y HN 0.396 nan 8.280 nan 0.000 0.456 361 T N 3.345 118.286 114.554 0.645 0.000 2.792 361 T HA 0.647 4.997 4.350 0.000 0.000 0.280 361 T C -1.060 174.033 174.700 0.654 0.000 0.990 361 T CA -0.640 61.817 62.100 0.594 0.000 0.960 361 T CB 0.933 70.158 68.868 0.595 0.000 0.939 361 T HN 0.311 nan 8.240 nan 0.000 0.439 362 V N 3.767 124.005 119.914 0.539 0.000 2.789 362 V HA 0.835 4.955 4.120 0.000 0.000 0.311 362 V C -1.151 175.186 176.094 0.405 0.000 1.073 362 V CA -1.094 61.432 62.300 0.375 0.000 0.921 362 V CB 1.740 33.713 31.823 0.250 0.000 1.009 362 V HN 1.041 nan 8.190 nan 0.000 0.426 363 W N 1.912 123.267 121.300 0.091 0.000 3.118 363 W HA 0.752 5.412 4.660 0.000 0.000 0.328 363 W C -1.038 175.486 176.519 0.009 0.000 1.239 363 W CA -1.208 56.155 57.345 0.030 0.000 1.176 363 W CB 1.033 30.502 29.460 0.015 0.000 1.433 363 W HN 0.353 nan 8.180 nan 0.000 0.562 364 K N 2.622 123.105 120.400 0.138 0.000 2.382 364 K HA 0.084 4.404 4.320 0.000 0.000 0.275 364 K C 0.194 176.828 176.600 0.057 0.000 1.009 364 K CA -0.460 55.837 56.287 0.017 0.000 0.970 364 K CB 0.858 33.371 32.500 0.023 0.000 0.934 364 K HN 0.386 nan 8.250 nan 0.000 0.479 365 K N 1.740 122.112 120.400 -0.047 0.000 2.326 365 K HA 0.108 4.428 4.320 0.000 0.000 0.275 365 K C -0.236 176.381 176.600 0.027 0.000 1.018 365 K CA -0.283 55.999 56.287 -0.008 0.000 0.962 365 K CB 0.756 33.218 32.500 -0.062 0.000 0.953 365 K HN 0.731 nan 8.250 nan 0.000 0.475 366 A N 4.111 126.965 122.820 0.057 0.000 2.587 366 A HA 0.022 4.342 4.320 0.000 0.000 0.233 366 A C -0.063 177.530 177.584 0.015 0.000 1.049 366 A CA 1.011 53.073 52.037 0.042 0.000 0.754 366 A CB -0.212 18.814 19.000 0.043 0.000 0.977 366 A HN 1.014 nan 8.150 nan 0.000 0.509 367 K N 0.000 120.409 120.400 0.015 0.000 2.780 367 K HA 0.000 4.320 4.320 0.000 0.000 0.191 367 K CA 0.000 56.292 56.287 0.008 0.000 0.838 367 K CB 0.000 32.503 32.500 0.005 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543