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_A DATA FIRST_RESID 5 DATA SEQUENCE GSRHSTLDFM LXXXXXXETI LKGLQSIFQE QGMAESVHTW QDHGYLATYT DATA SEQUENCE NKNGSFANLR IYPHGLVLLD LQSYXXXXXX XEEIDSILNK VEERMKEXXX DATA SEQUENCE XXXXRVKRLP PIVRGGAIDR YWPTADGRLV EYDIDEVVYD EDSPYQNIKI DATA SEQUENCE LHSKQFGNIL ILSGDVNLAE SDLAYTRAIM GSGKEDYTGK DVLILGGGDG DATA SEQUENCE GILCEIVKLK PKMVTMVEID QMVIDGCKKY MRKXXXXVLD NLKGDCYQVL DATA SEQUENCE IEDCIPVLKR YAKEGREFDY VINDLTAVPI STSXXXXSTW 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 0.001 0.000 0.244 5 G C 0.000 174.925 174.900 0.042 0.000 0.946 5 G CA 0.000 45.123 45.100 0.039 0.000 0.502 6 S N -0.884 114.843 115.700 0.045 0.000 2.561 6 S HA 0.664 5.135 4.470 0.001 0.000 0.303 6 S C -0.319 174.309 174.600 0.047 0.000 1.110 6 S CA -0.626 57.603 58.200 0.047 0.000 1.034 6 S CB 1.411 64.650 63.200 0.064 0.000 1.010 6 S HN 0.729 nan 8.310 nan 0.000 0.482 7 R N 3.395 123.915 120.500 0.033 0.000 2.221 7 R HA 0.246 4.586 4.340 0.001 0.000 0.327 7 R C -0.900 175.409 176.300 0.014 0.000 1.033 7 R CA -0.437 55.684 56.100 0.035 0.000 0.887 7 R CB 0.434 30.746 30.300 0.020 0.000 1.057 7 R HN 0.737 nan 8.270 nan 0.000 0.455 8 H N 2.674 121.713 119.070 -0.051 0.000 2.581 8 H HA 0.290 4.846 4.556 0.001 0.000 0.308 8 H C -1.155 174.139 175.328 -0.056 0.000 1.040 8 H CA -0.191 55.812 56.048 -0.076 0.000 1.231 8 H CB 1.107 30.823 29.762 -0.078 0.000 1.396 8 H HN 0.550 nan 8.280 nan 0.000 0.467 9 S N 3.316 118.877 115.700 -0.233 0.000 2.549 9 S HA 0.445 4.915 4.470 0.001 0.000 0.297 9 S C -0.042 174.490 174.600 -0.114 0.000 1.115 9 S CA -0.730 57.410 58.200 -0.100 0.000 1.059 9 S CB 1.794 64.938 63.200 -0.093 0.000 1.046 9 S HN 0.770 nan 8.310 nan 0.000 0.506 10 T N -0.085 114.462 114.554 -0.011 0.000 2.906 10 T HA 0.778 5.128 4.350 0.001 0.000 0.295 10 T C -1.156 173.527 174.700 -0.028 0.000 1.061 10 T CA -0.831 61.275 62.100 0.010 0.000 1.000 10 T CB 1.353 70.263 68.868 0.069 0.000 1.103 10 T HN 0.402 nan 8.240 nan 0.000 0.486 11 L N 1.506 122.705 121.223 -0.040 0.000 2.505 11 L HA 0.691 5.032 4.340 0.001 0.000 0.266 11 L C -2.119 174.629 176.870 -0.203 0.000 0.954 11 L CA -0.337 54.412 54.840 -0.152 0.000 0.852 11 L CB 2.099 44.089 42.059 -0.114 0.000 1.282 11 L HN 0.751 nan 8.230 nan 0.000 0.403 12 D N 4.713 124.911 120.400 -0.337 0.000 2.505 12 D HA 0.523 5.164 4.640 0.001 0.000 0.249 12 D C -1.232 174.789 176.300 -0.466 0.000 1.082 12 D CA 0.454 54.311 54.000 -0.238 0.000 0.839 12 D CB 1.527 42.262 40.800 -0.108 0.000 1.317 12 D HN 0.236 nan 8.370 nan 0.000 0.497 13 F N 1.274 121.259 119.950 0.057 0.000 2.449 13 F HA 0.418 4.945 4.527 0.001 0.000 0.342 13 F C 0.013 175.840 175.800 0.045 0.000 1.127 13 F CA -1.016 57.014 58.000 0.050 0.000 0.975 13 F CB 1.276 40.312 39.000 0.059 0.000 1.146 13 F HN -0.050 nan 8.300 nan 0.000 0.444 14 M N 5.361 125.072 119.600 0.184 0.000 2.047 14 M HA 0.426 4.906 4.480 0.001 0.000 0.342 14 M C -0.629 175.745 176.300 0.124 0.000 1.058 14 M CA 0.028 55.397 55.300 0.115 0.000 0.991 14 M CB 0.657 33.289 32.600 0.054 0.000 1.474 14 M HN 0.435 nan 8.290 nan 0.000 0.419 23 T N 2.286 116.820 114.554 -0.033 0.000 2.904 23 T HA 0.039 4.390 4.350 0.001 0.000 0.267 23 T C 1.864 176.544 174.700 -0.033 0.000 1.059 23 T CA 1.415 63.498 62.100 -0.027 0.000 1.137 23 T CB -0.068 68.796 68.868 -0.007 0.000 0.879 23 T HN 0.464 nan 8.240 nan 0.000 0.467 24 I N 0.693 121.247 120.570 -0.026 0.000 2.252 24 I HA -0.046 4.125 4.170 0.001 0.000 0.245 24 I C 2.329 178.430 176.117 -0.027 0.000 1.102 24 I CA 0.802 62.088 61.300 -0.025 0.000 1.385 24 I CB -0.372 37.628 38.000 -0.000 0.000 1.064 24 I HN 0.268 nan 8.210 nan 0.000 0.414 25 L N 1.120 122.299 121.223 -0.074 0.000 1.989 25 L HA -0.240 4.101 4.340 0.001 0.000 0.211 25 L C 2.368 179.217 176.870 -0.035 0.000 1.071 25 L CA 2.003 56.788 54.840 -0.091 0.000 0.749 25 L CB -0.550 41.322 42.059 -0.313 0.000 0.890 25 L HN 0.090 nan 8.230 nan 0.000 0.431 26 K N -0.890 119.475 120.400 -0.058 0.000 2.155 26 K HA 0.014 4.334 4.320 0.001 0.000 0.203 26 K C 1.999 178.598 176.600 -0.002 0.000 1.052 26 K CA 0.914 57.187 56.287 -0.024 0.000 0.948 26 K CB -0.589 31.889 32.500 -0.037 0.000 0.728 26 K HN 0.526 nan 8.250 nan 0.000 0.448 27 G N 1.156 109.949 108.800 -0.012 0.000 2.432 27 G HA2 -0.186 3.775 3.960 0.001 0.000 0.219 27 G HA3 -0.186 3.775 3.960 0.001 0.000 0.219 27 G C 1.395 176.291 174.900 -0.007 0.000 1.135 27 G CA 0.610 45.701 45.100 -0.016 0.000 0.767 27 G HN 0.101 nan 8.290 nan 0.000 0.550 28 L N -1.014 120.226 121.223 0.030 0.000 2.425 28 L HA 0.126 4.467 4.340 0.001 0.000 0.215 28 L C 2.862 179.826 176.870 0.156 0.000 1.065 28 L CA 0.126 55.009 54.840 0.071 0.000 0.842 28 L CB -0.358 41.785 42.059 0.140 0.000 1.033 28 L HN 0.147 nan 8.230 nan 0.000 0.474 29 Q N 0.318 120.232 119.800 0.190 0.000 2.224 29 Q HA -0.280 4.060 4.340 0.001 0.000 0.213 29 Q C 2.295 178.402 176.000 0.180 0.000 0.998 29 Q CA 2.194 58.146 55.803 0.248 0.000 0.895 29 Q CB -0.344 28.500 28.738 0.177 0.000 0.926 29 Q HN 0.497 nan 8.270 nan 0.000 0.417 30 S N 0.769 116.512 115.700 0.071 0.000 2.370 30 S HA -0.164 4.306 4.470 0.001 0.000 0.226 30 S C 1.927 176.497 174.600 -0.051 0.000 1.033 30 S CA 1.263 59.472 58.200 0.015 0.000 1.011 30 S CB -0.329 62.863 63.200 -0.013 0.000 0.852 30 S HN 0.310 nan 8.310 nan 0.000 0.457 31 I N 0.570 121.043 120.570 -0.163 0.000 2.264 31 I HA -0.210 3.960 4.170 0.001 0.000 0.248 31 I C 1.847 177.695 176.117 -0.449 0.000 1.111 31 I CA 1.448 62.526 61.300 -0.369 0.000 1.382 31 I CB -0.429 37.216 38.000 -0.591 0.000 1.060 31 I HN 0.203 nan 8.210 nan 0.000 0.418 32 F N -0.017 119.808 119.950 -0.208 0.000 2.270 32 F HA -0.095 4.432 4.527 0.001 0.000 0.295 32 F C 2.566 178.319 175.800 -0.079 0.000 1.087 32 F CA 0.440 58.292 58.000 -0.246 0.000 1.365 32 F CB -0.590 37.991 39.000 -0.697 0.000 1.056 32 F HN -0.039 nan 8.300 nan 0.000 0.506 33 Q N 0.842 120.721 119.800 0.132 0.000 2.124 33 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 33 Q C 1.963 177.994 176.000 0.052 0.000 0.977 33 Q CA 1.418 57.286 55.803 0.108 0.000 0.850 33 Q CB -0.710 28.085 28.738 0.095 0.000 0.901 33 Q HN 0.454 nan 8.270 nan 0.000 0.429 34 E N 0.111 120.316 120.200 0.007 0.000 2.150 34 E HA -0.126 4.224 4.350 0.001 0.000 0.193 34 E C 1.588 178.181 176.600 -0.012 0.000 0.985 34 E CA 0.696 57.088 56.400 -0.013 0.000 0.814 34 E CB 0.153 29.828 29.700 -0.042 0.000 0.752 34 E HN 0.267 nan 8.360 nan 0.000 0.466 35 Q N -0.848 118.942 119.800 -0.016 0.000 2.444 35 Q HA 0.070 4.411 4.340 0.001 0.000 0.206 35 Q C 1.007 177.029 176.000 0.036 0.000 0.948 35 Q CA 0.842 56.643 55.803 -0.002 0.000 0.946 35 Q CB 0.897 29.625 28.738 -0.017 0.000 1.027 35 Q HN 0.390 nan 8.270 nan 0.000 0.513 36 G N 1.096 109.927 108.800 0.051 0.000 2.136 36 G HA2 -0.279 3.682 3.960 0.001 0.000 0.242 36 G HA3 -0.279 3.682 3.960 0.001 0.000 0.242 36 G C 0.091 175.047 174.900 0.093 0.000 0.989 36 G CA 0.191 45.328 45.100 0.062 0.000 0.682 36 G HN 0.263 nan 8.290 nan 0.000 0.522 37 M N 0.844 120.526 119.600 0.137 0.000 2.216 37 M HA 0.586 5.066 4.480 0.001 0.000 0.356 37 M C 0.797 177.223 176.300 0.211 0.000 1.205 37 M CA 0.036 55.450 55.300 0.190 0.000 1.122 37 M CB 1.482 34.243 32.600 0.267 0.000 1.571 37 M HN 0.425 nan 8.290 nan 0.000 0.464 38 A N 2.894 125.810 122.820 0.160 0.000 2.401 38 A HA 0.284 4.605 4.320 0.001 0.000 0.259 38 A C -0.274 177.368 177.584 0.097 0.000 1.103 38 A CA -0.333 51.771 52.037 0.112 0.000 0.789 38 A CB 0.263 19.295 19.000 0.055 0.000 1.035 38 A HN 0.850 nan 8.150 nan 0.000 0.491 39 E N 1.318 121.534 120.200 0.026 0.000 2.191 39 E HA 0.522 4.873 4.350 0.001 0.000 0.274 39 E C -0.879 175.588 176.600 -0.222 0.000 0.948 39 E CA -0.370 55.902 56.400 -0.214 0.000 0.802 39 E CB 1.197 30.844 29.700 -0.087 0.000 1.137 39 E HN 0.561 nan 8.360 nan 0.000 0.397 40 S N 3.275 118.774 115.700 -0.334 0.000 2.594 40 S HA 0.426 4.896 4.470 0.001 0.000 0.296 40 S C -1.343 173.125 174.600 -0.221 0.000 1.124 40 S CA -0.677 57.396 58.200 -0.212 0.000 1.011 40 S CB 1.204 64.310 63.200 -0.158 0.000 1.016 40 S HN 0.304 nan 8.310 nan 0.000 0.485 41 V N 5.056 124.890 119.914 -0.134 0.000 2.435 41 V HA 0.485 4.605 4.120 0.001 0.000 0.290 41 V C -0.338 175.740 176.094 -0.026 0.000 1.030 41 V CA -0.690 61.566 62.300 -0.074 0.000 0.881 41 V CB 1.259 33.056 31.823 -0.043 0.000 0.983 41 V HN 0.976 nan 8.190 nan 0.000 0.445 42 H N 2.233 121.227 119.070 -0.126 0.000 2.489 42 H HA 0.643 5.200 4.556 0.001 0.000 0.343 42 H C -0.523 174.680 175.328 -0.209 0.000 1.086 42 H CA -0.103 55.795 56.048 -0.251 0.000 1.198 42 H CB 1.650 31.154 29.762 -0.429 0.000 1.490 42 H HN 0.673 nan 8.280 nan 0.000 0.504 43 T N 5.662 119.763 114.554 -0.755 0.000 2.807 43 T HA 0.172 4.522 4.350 0.001 0.000 0.279 43 T C -0.652 173.614 174.700 -0.725 0.000 0.993 43 T CA -0.649 61.145 62.100 -0.510 0.000 0.970 43 T CB 0.543 69.282 68.868 -0.215 0.000 0.950 43 T HN 0.408 nan 8.240 nan 0.000 0.441 44 W N 2.236 123.271 121.300 -0.441 0.000 2.448 44 W HA 0.257 4.917 4.660 0.001 0.000 0.339 44 W C 1.543 177.926 176.519 -0.227 0.000 1.124 44 W CA -0.693 56.511 57.345 -0.235 0.000 1.262 44 W CB 1.356 30.794 29.460 -0.036 0.000 1.251 44 W HN 0.793 nan 8.180 nan 0.000 0.597 45 Q N 0.536 120.387 119.800 0.085 0.000 2.061 45 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 45 Q C 0.658 176.627 176.000 -0.053 0.000 0.984 45 Q CA 1.761 57.562 55.803 -0.004 0.000 0.846 45 Q CB 0.281 29.027 28.738 0.013 0.000 0.902 45 Q HN 0.450 nan 8.270 nan 0.000 0.421 46 D N -2.307 118.049 120.400 -0.074 0.000 2.449 46 D HA 0.036 4.676 4.640 0.001 0.000 0.210 46 D C 0.353 176.403 176.300 -0.418 0.000 1.094 46 D CA 0.301 54.125 54.000 -0.292 0.000 0.846 46 D CB 0.317 40.835 40.800 -0.470 0.000 1.003 46 D HN 0.370 nan 8.370 nan 0.000 0.504 47 H N -0.021 118.986 119.070 -0.106 0.000 2.674 47 H HA 0.432 4.988 4.556 0.001 0.000 0.274 47 H C 1.267 176.394 175.328 -0.336 0.000 1.121 47 H CA 0.185 56.050 56.048 -0.304 0.000 1.132 47 H CB 1.178 30.533 29.762 -0.678 0.000 1.606 47 H HN 0.155 nan 8.280 nan 0.000 0.558 48 G N 0.295 109.008 108.800 -0.146 0.000 2.488 48 G HA2 -0.254 3.707 3.960 0.001 0.000 0.237 48 G HA3 -0.254 3.707 3.960 0.001 0.000 0.237 48 G C -1.109 173.644 174.900 -0.246 0.000 1.209 48 G CA -0.517 44.426 45.100 -0.263 0.000 0.929 48 G HN 0.241 nan 8.290 nan 0.000 0.578 49 Y N -0.988 119.439 120.300 0.212 0.000 2.512 49 Y HA 0.725 5.276 4.550 0.001 0.000 0.348 49 Y C 0.060 176.137 175.900 0.296 0.000 0.990 49 Y CA -0.786 57.454 58.100 0.233 0.000 1.033 49 Y CB 2.150 40.670 38.460 0.100 0.000 1.259 49 Y HN 0.728 nan 8.280 nan 0.000 0.461 50 L N 2.663 124.158 121.223 0.453 0.000 2.376 50 L HA 0.925 5.266 4.340 0.001 0.000 0.275 50 L C -1.025 175.924 176.870 0.132 0.000 0.987 50 L CA -0.599 54.425 54.840 0.307 0.000 0.828 50 L CB 1.200 43.474 42.059 0.358 0.000 1.249 50 L HN 0.693 nan 8.230 nan 0.000 0.409 51 A N 3.338 126.191 122.820 0.055 0.000 2.271 51 A HA 0.786 5.107 4.320 0.001 0.000 0.317 51 A C -0.337 177.073 177.584 -0.290 0.000 1.245 51 A CA -0.396 51.539 52.037 -0.170 0.000 0.857 51 A CB 0.636 19.548 19.000 -0.147 0.000 1.175 51 A HN 0.683 nan 8.150 nan 0.000 0.512 52 T N 2.445 116.756 114.554 -0.407 0.000 2.824 52 T HA 0.582 4.932 4.350 0.001 0.000 0.280 52 T C -1.185 173.196 174.700 -0.532 0.000 0.995 52 T CA 0.212 62.142 62.100 -0.284 0.000 1.009 52 T CB 0.375 69.162 68.868 -0.134 0.000 0.955 52 T HN 0.424 nan 8.240 nan 0.000 0.452 53 Y N 1.375 121.648 120.300 -0.044 0.000 2.391 53 Y HA 0.539 5.089 4.550 0.001 0.000 0.341 53 Y C 0.822 176.772 175.900 0.084 0.000 0.965 53 Y CA -1.066 57.014 58.100 -0.035 0.000 1.067 53 Y CB 1.872 40.236 38.460 -0.161 0.000 1.199 53 Y HN 0.672 nan 8.280 nan 0.000 0.450 54 T N -0.270 114.406 114.554 0.203 0.000 2.912 54 T HA 0.515 4.865 4.350 0.001 0.000 0.288 54 T C -0.942 173.857 174.700 0.164 0.000 1.030 54 T CA -0.910 61.299 62.100 0.181 0.000 1.020 54 T CB 2.106 71.028 68.868 0.089 0.000 1.056 54 T HN 0.522 nan 8.240 nan 0.000 0.480 55 N N 0.215 119.006 118.700 0.151 0.000 2.272 55 N HA 0.259 5.000 4.740 0.001 0.000 0.305 55 N C 0.933 176.496 175.510 0.088 0.000 1.103 55 N CA -0.952 52.168 53.050 0.116 0.000 0.791 55 N CB 2.355 40.910 38.487 0.114 0.000 1.356 55 N HN 0.880 nan 8.380 nan 0.000 0.486 56 K N 0.857 121.298 120.400 0.067 0.000 2.283 56 K HA -0.123 4.197 4.320 0.001 0.000 0.202 56 K C 0.725 177.355 176.600 0.049 0.000 1.048 56 K CA 1.231 57.549 56.287 0.051 0.000 0.948 56 K CB -0.244 32.280 32.500 0.040 0.000 0.742 56 K HN 0.460 nan 8.250 nan 0.000 0.458 57 N N 0.826 119.559 118.700 0.054 0.000 2.521 57 N HA 0.002 4.742 4.740 0.001 0.000 0.188 57 N C 1.050 176.596 175.510 0.059 0.000 1.146 57 N CA 0.841 53.921 53.050 0.049 0.000 0.893 57 N CB 0.284 38.796 38.487 0.042 0.000 0.975 57 N HN 0.460 nan 8.380 nan 0.000 0.451 58 G N -0.729 108.117 108.800 0.076 0.000 2.157 58 G HA2 -0.295 3.665 3.960 0.001 0.000 0.248 58 G HA3 -0.295 3.665 3.960 0.001 0.000 0.248 58 G C 0.057 175.045 174.900 0.147 0.000 0.979 58 G CA 0.448 45.607 45.100 0.098 0.000 0.650 58 G HN 0.893 nan 8.290 nan 0.000 0.529 59 S N -0.145 115.634 115.700 0.131 0.000 2.632 59 S HA 0.875 5.345 4.470 0.001 0.000 0.271 59 S C -0.210 174.532 174.600 0.237 0.000 1.260 59 S CA 0.079 58.359 58.200 0.134 0.000 1.010 59 S CB 1.812 65.044 63.200 0.052 0.000 0.965 59 S HN 1.734 nan 8.310 nan 0.000 0.534 60 F N -1.364 118.617 119.950 0.052 0.000 2.662 60 F HA 0.904 5.432 4.527 0.001 0.000 0.312 60 F C -0.888 174.953 175.800 0.068 0.000 1.113 60 F CA -1.189 56.850 58.000 0.066 0.000 0.951 60 F CB 1.024 40.051 39.000 0.046 0.000 1.344 60 F HN 0.867 nan 8.300 nan 0.000 0.462 61 A N 2.107 125.053 122.820 0.210 0.000 2.435 61 A HA 0.756 5.077 4.320 0.001 0.000 0.304 61 A C -1.729 176.004 177.584 0.249 0.000 1.064 61 A CA -0.863 51.239 52.037 0.108 0.000 0.727 61 A CB 1.489 20.561 19.000 0.122 0.000 1.284 61 A HN 0.752 nan 8.150 nan 0.000 0.415 62 N N 0.737 119.543 118.700 0.176 0.000 2.354 62 N HA 0.509 5.250 4.740 0.001 0.000 0.287 62 N C -1.832 173.771 175.510 0.154 0.000 1.016 62 N CA -0.351 52.810 53.050 0.185 0.000 0.871 62 N CB 1.966 40.587 38.487 0.224 0.000 1.299 62 N HN 0.536 nan 8.380 nan 0.000 0.482 63 L N 2.766 124.081 121.223 0.153 0.000 2.316 63 L HA 0.498 4.839 4.340 0.001 0.000 0.280 63 L C -0.414 176.566 176.870 0.184 0.000 1.006 63 L CA -0.606 54.340 54.840 0.177 0.000 0.836 63 L CB 0.644 42.813 42.059 0.185 0.000 1.221 63 L HN 0.380 nan 8.230 nan 0.000 0.418 64 R N 5.446 126.063 120.500 0.196 0.000 2.229 64 R HA 0.623 4.964 4.340 0.001 0.000 0.332 64 R C -1.398 175.012 176.300 0.183 0.000 0.989 64 R CA -0.247 55.950 56.100 0.163 0.000 0.842 64 R CB 0.495 30.873 30.300 0.131 0.000 1.119 64 R HN 0.697 nan 8.270 nan 0.000 0.456 65 I N 6.254 126.920 120.570 0.159 0.000 2.359 65 I HA 0.256 4.427 4.170 0.001 0.000 0.284 65 I C -0.455 175.730 176.117 0.114 0.000 1.018 65 I CA -0.890 60.538 61.300 0.212 0.000 1.173 65 I CB 0.813 38.970 38.000 0.261 0.000 1.326 65 I HN 0.558 nan 8.210 nan 0.000 0.462 66 Y N 7.523 127.883 120.300 0.099 0.000 2.326 66 Y HA 0.168 4.718 4.550 0.001 0.000 0.333 66 Y C -1.083 174.823 175.900 0.009 0.000 1.240 66 Y CA -1.227 56.891 58.100 0.031 0.000 1.365 66 Y CB 0.457 38.932 38.460 0.026 0.000 1.289 66 Y HN 0.445 nan 8.280 nan 0.000 0.548 67 P HA -0.074 nan 4.420 nan 0.000 0.236 67 P C -0.416 176.688 177.300 -0.327 0.000 1.177 67 P CA 1.545 64.540 63.100 -0.174 0.000 0.773 67 P CB 0.280 31.786 31.700 -0.324 0.000 0.878 68 H N -1.264 117.879 119.070 0.122 0.000 2.535 68 H HA 0.455 5.011 4.556 0.001 0.000 0.232 68 H C 0.934 176.311 175.328 0.082 0.000 1.405 68 H CA 0.116 56.215 56.048 0.084 0.000 1.224 68 H CB 0.339 30.132 29.762 0.051 0.000 1.763 68 H HN 0.090 nan 8.280 nan 0.000 0.529 69 G N 0.461 109.379 108.800 0.198 0.000 2.316 69 G HA2 -0.231 3.730 3.960 0.001 0.000 0.203 69 G HA3 -0.231 3.730 3.960 0.001 0.000 0.203 69 G C -0.459 174.528 174.900 0.146 0.000 0.999 69 G CA -0.543 44.648 45.100 0.151 0.000 0.649 69 G HN 0.272 nan 8.290 nan 0.000 0.489 70 L N 2.301 123.617 121.223 0.155 0.000 2.275 70 L HA 0.793 5.133 4.340 0.001 0.000 0.288 70 L C -0.173 176.871 176.870 0.289 0.000 1.046 70 L CA -1.012 53.916 54.840 0.146 0.000 0.805 70 L CB 1.790 43.806 42.059 -0.070 0.000 1.193 70 L HN 0.112 nan 8.230 nan 0.000 0.426 71 V N 6.690 126.782 119.914 0.296 0.000 2.444 71 V HA 0.467 4.587 4.120 0.001 0.000 0.294 71 V C -0.310 175.986 176.094 0.338 0.000 1.022 71 V CA -0.594 61.910 62.300 0.340 0.000 0.850 71 V CB 1.676 33.693 31.823 0.324 0.000 0.992 71 V HN 0.545 nan 8.190 nan 0.000 0.426 72 L N 5.772 127.179 121.223 0.307 0.000 2.333 72 L HA 0.631 4.972 4.340 0.001 0.000 0.280 72 L C -0.870 176.133 176.870 0.223 0.000 1.004 72 L CA -0.650 54.330 54.840 0.234 0.000 0.820 72 L CB 1.824 44.025 42.059 0.237 0.000 1.247 72 L HN 0.441 nan 8.230 nan 0.000 0.416 73 L N 2.929 124.264 121.223 0.186 0.000 2.341 73 L HA 0.568 4.909 4.340 0.001 0.000 0.278 73 L C -1.236 175.690 176.870 0.093 0.000 1.005 73 L CA 0.138 55.081 54.840 0.171 0.000 0.818 73 L CB 1.800 43.997 42.059 0.230 0.000 1.259 73 L HN 0.471 nan 8.230 nan 0.000 0.418 74 D N 4.536 124.968 120.400 0.054 0.000 2.649 74 D HA 0.685 5.325 4.640 0.001 0.000 0.249 74 D C -1.281 174.875 176.300 -0.240 0.000 1.112 74 D CA -0.047 53.892 54.000 -0.103 0.000 0.850 74 D CB 1.942 42.745 40.800 0.005 0.000 1.399 74 D HN 0.308 nan 8.370 nan 0.000 0.503 75 L N 1.700 122.677 121.223 -0.411 0.000 2.381 75 L HA 0.490 4.831 4.340 0.001 0.000 0.268 75 L C -0.464 176.046 176.870 -0.599 0.000 0.997 75 L CA -0.693 53.900 54.840 -0.412 0.000 0.818 75 L CB 1.831 43.783 42.059 -0.179 0.000 1.310 75 L HN 0.206 nan 8.230 nan 0.000 0.416 76 Q N 1.528 120.936 119.800 -0.652 0.000 2.375 76 Q HA 0.813 5.154 4.340 0.001 0.000 0.271 76 Q C -1.170 174.687 176.000 -0.239 0.000 1.074 76 Q CA -0.651 54.872 55.803 -0.466 0.000 0.808 76 Q CB 2.869 31.259 28.738 -0.581 0.000 1.327 76 Q HN 0.777 nan 8.270 nan 0.000 0.441 77 S N -1.372 114.269 115.700 -0.098 0.000 2.570 77 S HA 0.697 5.167 4.470 0.001 0.000 0.270 77 S C -0.003 174.604 174.600 0.012 0.000 1.149 77 S CA -0.597 57.590 58.200 -0.021 0.000 0.837 77 S CB -0.036 63.150 63.200 -0.022 0.000 1.124 77 S HN 0.675 nan 8.310 nan 0.000 0.465 87 E N 1.532 121.722 120.200 -0.016 0.000 2.051 87 E HA -0.080 4.270 4.350 0.001 0.000 0.192 87 E C 2.088 178.669 176.600 -0.031 0.000 0.991 87 E CA 1.333 57.721 56.400 -0.021 0.000 0.799 87 E CB -0.029 29.665 29.700 -0.011 0.000 0.748 87 E HN 0.183 nan 8.360 nan 0.000 0.449 88 I N 1.260 121.814 120.570 -0.027 0.000 2.226 88 I HA -0.253 3.918 4.170 0.001 0.000 0.245 88 I C 1.895 177.989 176.117 -0.037 0.000 1.100 88 I CA 1.185 62.464 61.300 -0.034 0.000 1.374 88 I CB -0.302 37.673 38.000 -0.042 0.000 1.057 88 I HN 0.120 nan 8.210 nan 0.000 0.413 89 D N 0.263 120.645 120.400 -0.030 0.000 2.133 89 D HA -0.214 4.427 4.640 0.001 0.000 0.195 89 D C 2.311 178.592 176.300 -0.032 0.000 0.997 89 D CA 1.753 55.737 54.000 -0.026 0.000 0.840 89 D CB -0.222 40.566 40.800 -0.018 0.000 0.947 89 D HN 0.217 nan 8.370 nan 0.000 0.452 90 S N -0.557 115.119 115.700 -0.040 0.000 2.383 90 S HA -0.082 4.388 4.470 0.001 0.000 0.227 90 S C 2.082 176.635 174.600 -0.079 0.000 1.026 90 S CA 0.482 58.652 58.200 -0.050 0.000 0.981 90 S CB -0.285 62.887 63.200 -0.047 0.000 0.818 90 S HN 0.200 nan 8.310 nan 0.000 0.472 91 I N 1.337 121.847 120.570 -0.100 0.000 2.142 91 I HA -0.183 3.987 4.170 0.001 0.000 0.240 91 I C 2.350 178.392 176.117 -0.125 0.000 1.078 91 I CA 1.328 62.525 61.300 -0.171 0.000 1.343 91 I CB -0.381 37.504 38.000 -0.192 0.000 1.046 91 I HN 0.311 nan 8.210 nan 0.000 0.405 92 L N 0.402 121.592 121.223 -0.056 0.000 2.042 92 L HA -0.257 4.083 4.340 0.001 0.000 0.210 92 L C 2.309 179.181 176.870 0.005 0.000 1.076 92 L CA 1.261 56.098 54.840 -0.006 0.000 0.749 92 L CB -0.855 41.202 42.059 -0.004 0.000 0.893 92 L HN 0.346 nan 8.230 nan 0.000 0.432 93 N N 0.258 118.948 118.700 -0.018 0.000 2.084 93 N HA -0.172 4.568 4.740 0.001 0.000 0.190 93 N C 1.843 177.343 175.510 -0.017 0.000 1.030 93 N CA 1.204 54.249 53.050 -0.008 0.000 0.849 93 N CB -0.211 38.265 38.487 -0.019 0.000 1.012 93 N HN 0.180 nan 8.380 nan 0.000 0.423 94 K N 0.608 120.974 120.400 -0.056 0.000 2.063 94 K HA -0.032 4.289 4.320 0.001 0.000 0.208 94 K C 2.003 178.560 176.600 -0.071 0.000 1.048 94 K CA 0.581 56.819 56.287 -0.082 0.000 0.928 94 K CB -0.498 31.916 32.500 -0.142 0.000 0.713 94 K HN -0.046 nan 8.250 nan 0.000 0.442 95 V N 1.216 121.096 119.914 -0.057 0.000 2.343 95 V HA -0.260 3.860 4.120 0.001 0.000 0.247 95 V C 1.970 178.110 176.094 0.076 0.000 1.051 95 V CA 1.805 64.105 62.300 0.001 0.000 1.036 95 V CB -0.404 31.474 31.823 0.092 0.000 0.654 95 V HN 0.374 nan 8.190 nan 0.000 0.451 96 E N 0.073 120.377 120.200 0.174 0.000 2.049 96 E HA -0.291 4.059 4.350 0.001 0.000 0.198 96 E C 2.229 178.874 176.600 0.074 0.000 1.007 96 E CA 1.828 58.360 56.400 0.220 0.000 0.809 96 E CB -0.223 29.586 29.700 0.182 0.000 0.749 96 E HN 0.707 nan 8.360 nan 0.000 0.450 97 E N 0.275 120.491 120.200 0.027 0.000 2.097 97 E HA -0.248 4.102 4.350 0.001 0.000 0.196 97 E C 2.173 178.754 176.600 -0.031 0.000 1.000 97 E CA 1.145 57.542 56.400 -0.004 0.000 0.804 97 E CB -0.098 29.592 29.700 -0.017 0.000 0.740 97 E HN -0.026 nan 8.360 nan 0.000 0.454 98 R N 0.553 121.021 120.500 -0.054 0.000 2.073 98 R HA -0.024 4.316 4.340 0.001 0.000 0.229 98 R C 2.088 178.321 176.300 -0.111 0.000 1.120 98 R CA 1.218 57.272 56.100 -0.077 0.000 0.967 98 R CB -0.117 30.131 30.300 -0.085 0.000 0.862 98 R HN 0.097 nan 8.270 nan 0.000 0.436 99 M N 0.343 119.834 119.600 -0.181 0.000 2.279 99 M HA -0.120 4.361 4.480 0.001 0.000 0.264 99 M C 1.733 177.941 176.300 -0.153 0.000 1.062 99 M CA 1.534 56.662 55.300 -0.286 0.000 1.099 99 M CB -0.523 31.647 32.600 -0.716 0.000 1.394 99 M HN 0.094 nan 8.290 nan 0.000 0.426 100 K N 0.159 120.513 120.400 -0.076 0.000 2.148 100 K HA -0.056 4.265 4.320 0.001 0.000 0.204 100 K C 0.845 177.425 176.600 -0.033 0.000 1.050 100 K CA 0.591 56.859 56.287 -0.031 0.000 0.942 100 K CB 0.104 32.602 32.500 -0.002 0.000 0.724 100 K HN 0.449 nan 8.250 nan 0.000 0.446 110 V N 1.908 121.830 119.914 0.014 0.000 2.495 110 V HA 0.522 4.642 4.120 0.001 0.000 0.298 110 V C -0.536 175.475 176.094 -0.140 0.000 1.031 110 V CA -0.598 61.627 62.300 -0.124 0.000 0.871 110 V CB 1.917 33.690 31.823 -0.083 0.000 0.988 110 V HN 0.130 nan 8.190 nan 0.000 0.432 111 K N 3.528 123.806 120.400 -0.203 0.000 2.376 111 K HA 0.555 4.876 4.320 0.001 0.000 0.257 111 K C -0.687 175.821 176.600 -0.153 0.000 0.939 111 K CA -0.768 55.438 56.287 -0.134 0.000 0.809 111 K CB 2.172 34.623 32.500 -0.082 0.000 1.121 111 K HN 0.585 nan 8.250 nan 0.000 0.425 112 R N 5.537 125.976 120.500 -0.103 0.000 2.564 112 R HA 0.276 4.616 4.340 0.001 0.000 0.282 112 R C -0.498 175.779 176.300 -0.038 0.000 1.573 112 R CA -0.357 55.695 56.100 -0.080 0.000 1.588 112 R CB 0.173 30.428 30.300 -0.076 0.000 1.154 112 R HN 0.544 nan 8.270 nan 0.000 0.606 113 L N 3.070 124.277 121.223 -0.025 0.000 2.473 113 L HA 0.269 4.610 4.340 0.001 0.000 0.268 113 L C -1.661 175.218 176.870 0.014 0.000 1.215 113 L CA -1.795 53.044 54.840 -0.001 0.000 0.823 113 L CB 0.240 42.303 42.059 0.007 0.000 1.099 113 L HN 0.325 nan 8.230 nan 0.000 0.483 114 P HA 0.068 nan 4.420 nan 0.000 0.264 114 P C -2.416 174.921 177.300 0.061 0.000 1.183 114 P CA -0.630 62.496 63.100 0.043 0.000 0.763 114 P CB -0.144 31.590 31.700 0.058 0.000 0.807 115 P HA 0.102 nan 4.420 nan 0.000 0.265 115 P C -0.306 177.055 177.300 0.103 0.000 1.193 115 P CA 0.450 63.590 63.100 0.067 0.000 0.765 115 P CB 0.341 32.066 31.700 0.041 0.000 0.823 116 I N 2.849 123.470 120.570 0.084 0.000 2.331 116 I HA 0.152 4.323 4.170 0.001 0.000 0.292 116 I C -0.046 176.095 176.117 0.041 0.000 0.998 116 I CA -0.923 60.392 61.300 0.025 0.000 1.267 116 I CB 1.328 39.211 38.000 -0.195 0.000 1.386 116 I HN 0.001 nan 8.210 nan 0.000 0.476 117 V N 7.387 127.377 119.914 0.126 0.000 2.461 117 V HA 0.331 4.452 4.120 0.001 0.000 0.275 117 V C 0.235 176.348 176.094 0.032 0.000 1.047 117 V CA -0.520 61.847 62.300 0.111 0.000 0.955 117 V CB 0.677 32.601 31.823 0.169 0.000 0.988 117 V HN 0.682 nan 8.190 nan 0.000 0.471 118 R N 3.019 123.524 120.500 0.008 0.000 2.445 118 R HA 0.605 4.946 4.340 0.001 0.000 0.308 118 R C 0.974 177.279 176.300 0.009 0.000 0.961 118 R CA -0.115 55.969 56.100 -0.027 0.000 0.862 118 R CB 1.667 31.942 30.300 -0.043 0.000 1.144 118 R HN 1.031 nan 8.270 nan 0.000 0.447 119 G N 1.652 110.454 108.800 0.002 0.000 2.198 119 G HA2 -0.258 3.702 3.960 0.001 0.000 0.260 119 G HA3 -0.258 3.702 3.960 0.001 0.000 0.260 119 G C 0.433 175.353 174.900 0.034 0.000 1.025 119 G CA 0.051 45.161 45.100 0.016 0.000 0.769 119 G HN 0.873 nan 8.290 nan 0.000 0.507 120 G N -1.171 107.660 108.800 0.051 0.000 2.483 120 G HA2 0.621 4.582 3.960 0.001 0.000 0.248 120 G HA3 0.621 4.582 3.960 0.001 0.000 0.248 120 G C 1.215 176.148 174.900 0.056 0.000 1.248 120 G CA 0.449 45.586 45.100 0.062 0.000 0.838 120 G HN 1.320 nan 8.290 nan 0.000 0.566 121 A N 1.582 124.432 122.820 0.049 0.000 2.015 121 A HA 0.150 4.471 4.320 0.001 0.000 0.219 121 A C 1.121 178.739 177.584 0.057 0.000 1.163 121 A CA 0.625 52.689 52.037 0.045 0.000 0.646 121 A CB -0.170 18.850 19.000 0.034 0.000 0.806 121 A HN 0.569 nan 8.150 nan 0.000 0.448 122 I N 0.705 121.315 120.570 0.067 0.000 2.354 122 I HA 0.197 4.367 4.170 0.001 0.000 0.286 122 I C -1.036 175.142 176.117 0.102 0.000 1.007 122 I CA -0.705 60.644 61.300 0.083 0.000 1.167 122 I CB 1.472 39.512 38.000 0.067 0.000 1.320 122 I HN -0.011 nan 8.210 nan 0.000 0.458 123 D N 5.814 126.303 120.400 0.148 0.000 2.295 123 D HA 0.214 4.855 4.640 0.001 0.000 0.248 123 D C 0.794 177.181 176.300 0.145 0.000 1.154 123 D CA -0.071 54.004 54.000 0.125 0.000 0.857 123 D CB 1.160 42.022 40.800 0.102 0.000 1.117 123 D HN 0.409 nan 8.370 nan 0.000 0.468 124 R N 2.540 122.986 120.500 -0.089 0.000 2.308 124 R HA 0.087 4.428 4.340 0.001 0.000 0.202 124 R C -0.143 175.931 176.300 -0.376 0.000 0.898 124 R CA 0.057 56.014 56.100 -0.239 0.000 1.046 124 R CB 0.456 30.445 30.300 -0.520 0.000 1.026 124 R HN 0.445 nan 8.270 nan 0.000 0.512 125 Y N -0.500 119.599 120.300 -0.334 0.000 2.369 125 Y HA 0.226 4.777 4.550 0.001 0.000 0.337 125 Y C -0.736 174.664 175.900 -0.834 0.000 0.961 125 Y CA -0.899 56.985 58.100 -0.360 0.000 1.186 125 Y CB 0.670 38.969 38.460 -0.270 0.000 1.139 125 Y HN -0.033 nan 8.280 nan 0.000 0.494 126 W N 5.372 126.839 121.300 0.278 0.000 2.481 126 W HA 0.459 5.119 4.660 0.001 0.000 0.285 126 W C -2.637 174.005 176.519 0.204 0.000 1.017 126 W CA -1.997 55.455 57.345 0.178 0.000 1.499 126 W CB 0.926 30.409 29.460 0.037 0.000 1.381 126 W HN 0.342 nan 8.180 nan 0.000 0.390 127 P HA 0.016 nan 4.420 nan 0.000 0.268 127 P C 0.711 178.130 177.300 0.198 0.000 1.208 127 P CA 0.332 63.546 63.100 0.190 0.000 0.777 127 P CB 0.634 32.401 31.700 0.112 0.000 0.875 128 T N -1.449 113.203 114.554 0.165 0.000 2.766 128 T HA 0.322 4.673 4.350 0.001 0.000 0.295 128 T C 1.422 176.209 174.700 0.145 0.000 1.024 128 T CA -0.063 62.133 62.100 0.160 0.000 1.018 128 T CB 0.390 69.349 68.868 0.150 0.000 1.002 128 T HN 0.340 nan 8.240 nan 0.000 0.532 129 A N 1.088 124.014 122.820 0.176 0.000 2.024 129 A HA -0.084 4.236 4.320 0.001 0.000 0.220 129 A C 1.848 179.493 177.584 0.101 0.000 1.164 129 A CA 1.636 53.768 52.037 0.159 0.000 0.643 129 A CB -0.891 18.252 19.000 0.238 0.000 0.806 129 A HN 0.977 nan 8.150 nan 0.000 0.451 130 D N -1.674 118.783 120.400 0.094 0.000 2.336 130 D HA 0.264 4.905 4.640 0.001 0.000 0.228 130 D C 0.980 177.317 176.300 0.062 0.000 1.120 130 D CA 0.614 54.653 54.000 0.064 0.000 0.839 130 D CB -0.810 40.023 40.800 0.053 0.000 0.932 130 D HN 0.778 nan 8.370 nan 0.000 0.509 131 G N 0.944 109.787 108.800 0.073 0.000 2.182 131 G HA2 -0.315 3.645 3.960 0.001 0.000 0.248 131 G HA3 -0.315 3.645 3.960 0.001 0.000 0.248 131 G C 0.009 174.943 174.900 0.056 0.000 1.042 131 G CA -0.220 44.917 45.100 0.061 0.000 0.775 131 G HN 0.441 nan 8.290 nan 0.000 0.501 132 R N -0.931 119.610 120.500 0.069 0.000 2.404 132 R HA 0.551 4.891 4.340 0.001 0.000 0.291 132 R C 0.168 176.512 176.300 0.073 0.000 1.025 132 R CA -1.029 55.109 56.100 0.062 0.000 0.991 132 R CB 1.117 31.455 30.300 0.063 0.000 1.053 132 R HN 0.167 nan 8.270 nan 0.000 0.479 133 L N 4.493 125.751 121.223 0.058 0.000 2.369 133 L HA 0.210 4.551 4.340 0.001 0.000 0.279 133 L C -0.705 176.220 176.870 0.093 0.000 1.108 133 L CA -0.037 54.846 54.840 0.073 0.000 0.852 133 L CB 0.968 43.051 42.059 0.039 0.000 1.169 133 L HN 0.434 nan 8.230 nan 0.000 0.452 134 V N 2.529 122.521 119.914 0.131 0.000 2.686 134 V HA 0.618 4.738 4.120 0.001 0.000 0.306 134 V C -0.570 175.597 176.094 0.121 0.000 1.065 134 V CA -0.848 61.502 62.300 0.083 0.000 0.894 134 V CB 1.612 33.432 31.823 -0.004 0.000 1.004 134 V HN 0.842 nan 8.190 nan 0.000 0.424 135 E N 3.447 123.670 120.200 0.039 0.000 2.175 135 E HA 0.491 4.841 4.350 0.001 0.000 0.278 135 E C -1.642 174.898 176.600 -0.100 0.000 0.969 135 E CA -0.660 55.693 56.400 -0.078 0.000 0.796 135 E CB 1.374 31.010 29.700 -0.107 0.000 1.104 135 E HN 0.789 nan 8.360 nan 0.000 0.395 136 Y N 1.669 121.948 120.300 -0.035 0.000 2.419 136 Y HA 0.086 4.636 4.550 0.001 0.000 0.328 136 Y C 0.519 176.414 175.900 -0.008 0.000 1.162 136 Y CA -0.773 57.369 58.100 0.070 0.000 1.174 136 Y CB 1.045 39.611 38.460 0.175 0.000 1.228 136 Y HN 0.529 nan 8.280 nan 0.000 0.473 137 D N 1.651 122.149 120.400 0.163 0.000 2.671 137 D HA 0.061 4.702 4.640 0.001 0.000 0.228 137 D C -0.550 175.775 176.300 0.042 0.000 1.102 137 D CA 0.262 54.286 54.000 0.039 0.000 1.044 137 D CB -0.533 40.236 40.800 -0.052 0.000 1.113 137 D HN 0.111 nan 8.370 nan 0.000 0.480 138 I N 2.243 122.854 120.570 0.068 0.000 2.336 138 I HA 0.130 4.300 4.170 0.001 0.000 0.292 138 I C 0.706 176.859 176.117 0.060 0.000 0.991 138 I CA -0.665 60.674 61.300 0.065 0.000 1.227 138 I CB 1.670 39.732 38.000 0.103 0.000 1.366 138 I HN 0.161 nan 8.210 nan 0.000 0.466 139 D N 3.371 123.822 120.400 0.086 0.000 2.500 139 D HA 0.115 4.755 4.640 0.001 0.000 0.218 139 D C 0.269 176.623 176.300 0.090 0.000 1.140 139 D CA 0.059 54.114 54.000 0.092 0.000 0.830 139 D CB 0.958 41.824 40.800 0.110 0.000 1.055 139 D HN 0.571 nan 8.370 nan 0.000 0.512 140 E N 0.248 120.509 120.200 0.102 0.000 2.354 140 E HA 0.350 4.701 4.350 0.001 0.000 0.283 140 E C -1.610 175.017 176.600 0.045 0.000 0.938 140 E CA -0.780 55.658 56.400 0.064 0.000 0.777 140 E CB 2.733 32.463 29.700 0.050 0.000 1.222 140 E HN -0.174 nan 8.360 nan 0.000 0.423 141 V N 4.832 124.755 119.914 0.015 0.000 2.353 141 V HA 0.078 4.198 4.120 0.001 0.000 0.264 141 V C 1.089 177.145 176.094 -0.063 0.000 1.049 141 V CA -0.151 62.142 62.300 -0.012 0.000 0.896 141 V CB 0.929 32.750 31.823 -0.003 0.000 1.025 141 V HN 0.654 nan 8.190 nan 0.000 0.475 142 V N 4.699 124.544 119.914 -0.115 0.000 2.649 142 V HA 0.069 4.189 4.120 0.001 0.000 0.248 142 V C 0.159 176.079 176.094 -0.290 0.000 1.054 142 V CA 1.096 63.224 62.300 -0.286 0.000 1.073 142 V CB -0.406 31.193 31.823 -0.373 0.000 0.699 142 V HN 0.814 nan 8.190 nan 0.000 0.463 143 Y N -0.278 119.856 120.300 -0.278 0.000 2.409 143 Y HA 0.506 5.057 4.550 0.001 0.000 0.321 143 Y C -2.059 173.790 175.900 -0.084 0.000 1.209 143 Y CA -1.568 56.432 58.100 -0.167 0.000 1.086 143 Y CB 1.628 40.003 38.460 -0.141 0.000 1.320 143 Y HN 0.048 nan 8.280 nan 0.000 0.440 144 D N 4.652 124.708 120.400 -0.573 0.000 2.319 144 D HA 0.309 4.950 4.640 0.001 0.000 0.237 144 D C -1.545 174.442 176.300 -0.520 0.000 1.353 144 D CA -0.097 53.657 54.000 -0.410 0.000 0.992 144 D CB 0.884 41.579 40.800 -0.176 0.000 1.368 144 D HN 0.534 nan 8.370 nan 0.000 0.564 145 E N 1.522 121.380 120.200 -0.570 0.000 2.367 145 E HA 0.317 4.668 4.350 0.001 0.000 0.273 145 E C -0.981 175.535 176.600 -0.141 0.000 0.903 145 E CA -0.720 55.479 56.400 -0.335 0.000 0.764 145 E CB 1.704 31.199 29.700 -0.341 0.000 1.252 145 E HN 0.281 nan 8.360 nan 0.000 0.446 146 D N 1.360 121.716 120.400 -0.075 0.000 2.295 146 D HA 0.155 4.795 4.640 0.001 0.000 0.248 146 D C 0.376 176.674 176.300 -0.003 0.000 1.154 146 D CA 0.080 54.065 54.000 -0.027 0.000 0.857 146 D CB 1.041 41.824 40.800 -0.027 0.000 1.117 146 D HN 0.344 nan 8.370 nan 0.000 0.468 147 S N 2.221 117.939 115.700 0.030 0.000 2.681 147 S HA 0.413 4.884 4.470 0.001 0.000 0.270 147 S C -1.744 172.824 174.600 -0.053 0.000 1.209 147 S CA -1.033 57.188 58.200 0.036 0.000 0.988 147 S CB 1.499 64.775 63.200 0.127 0.000 1.006 147 S HN 0.052 nan 8.310 nan 0.000 0.558 148 P HA 0.025 nan 4.420 nan 0.000 0.225 148 P C 0.013 177.042 177.300 -0.452 0.000 1.148 148 P CA 1.140 64.003 63.100 -0.395 0.000 0.779 148 P CB -0.138 31.171 31.700 -0.652 0.000 0.780 149 Y N -1.143 119.167 120.300 0.016 0.000 2.581 149 Y HA 0.237 4.787 4.550 0.001 0.000 0.271 149 Y C 1.262 177.170 175.900 0.014 0.000 1.100 149 Y CA -0.127 57.982 58.100 0.015 0.000 1.281 149 Y CB 0.341 38.813 38.460 0.020 0.000 1.237 149 Y HN -0.015 nan 8.280 nan 0.000 0.514 150 Q N -0.663 119.227 119.800 0.151 0.000 2.647 150 Q HA 0.159 4.499 4.340 0.001 0.000 0.283 150 Q C -1.581 174.454 176.000 0.059 0.000 0.943 150 Q CA -0.857 55.001 55.803 0.092 0.000 0.813 150 Q CB 1.302 30.096 28.738 0.092 0.000 1.477 150 Q HN 0.115 nan 8.270 nan 0.000 0.393 151 N N 1.341 120.061 118.700 0.033 0.000 2.497 151 N HA 0.274 5.014 4.740 0.001 0.000 0.268 151 N C -1.087 174.427 175.510 0.008 0.000 1.171 151 N CA 0.117 53.174 53.050 0.012 0.000 0.948 151 N CB 0.495 38.987 38.487 0.008 0.000 1.069 151 N HN 0.518 nan 8.380 nan 0.000 0.460 152 I N 3.352 123.928 120.570 0.011 0.000 2.410 152 I HA 0.272 4.442 4.170 0.001 0.000 0.286 152 I C -0.275 175.852 176.117 0.016 0.000 1.009 152 I CA -0.605 60.728 61.300 0.054 0.000 1.111 152 I CB 1.502 39.624 38.000 0.203 0.000 1.262 152 I HN 0.278 nan 8.210 nan 0.000 0.443 153 K N 7.184 127.561 120.400 -0.039 0.000 2.259 153 K HA 0.703 5.023 4.320 0.001 0.000 0.252 153 K C -0.962 175.610 176.600 -0.047 0.000 0.936 153 K CA -0.705 55.539 56.287 -0.071 0.000 0.810 153 K CB 2.734 35.123 32.500 -0.185 0.000 1.143 153 K HN 0.479 nan 8.250 nan 0.000 0.427 154 I N 4.621 125.198 120.570 0.013 0.000 2.410 154 I HA 0.319 4.490 4.170 0.001 0.000 0.286 154 I C -0.719 175.351 176.117 -0.079 0.000 1.009 154 I CA -0.744 60.533 61.300 -0.037 0.000 1.111 154 I CB 1.037 39.045 38.000 0.013 0.000 1.262 154 I HN 0.353 nan 8.210 nan 0.000 0.443 155 L N 5.211 126.367 121.223 -0.112 0.000 2.346 155 L HA 0.450 4.790 4.340 0.001 0.000 0.276 155 L C 0.054 176.910 176.870 -0.024 0.000 1.006 155 L CA -0.766 54.030 54.840 -0.073 0.000 0.817 155 L CB 1.932 43.919 42.059 -0.120 0.000 1.272 155 L HN 0.558 nan 8.230 nan 0.000 0.421 156 H N 2.632 121.675 119.070 -0.044 0.000 2.723 156 H HA 0.190 4.747 4.556 0.001 0.000 0.294 156 H C -0.744 174.595 175.328 0.018 0.000 1.079 156 H CA -0.007 56.031 56.048 -0.017 0.000 1.411 156 H CB 1.579 31.328 29.762 -0.021 0.000 1.439 156 H HN 0.577 nan 8.280 nan 0.000 0.474 157 S N 4.303 119.676 115.700 -0.544 0.000 2.489 157 S HA 0.179 4.650 4.470 0.001 0.000 0.291 157 S C 1.034 175.268 174.600 -0.611 0.000 1.151 157 S CA -0.801 57.184 58.200 -0.359 0.000 1.082 157 S CB 1.235 64.447 63.200 0.021 0.000 1.019 157 S HN 0.814 nan 8.310 nan 0.000 0.492 158 K N 2.252 122.448 120.400 -0.339 0.000 2.057 158 K HA -0.140 4.180 4.320 0.001 0.000 0.207 158 K C 2.162 178.631 176.600 -0.220 0.000 1.049 158 K CA 1.819 57.985 56.287 -0.201 0.000 0.931 158 K CB -0.051 32.399 32.500 -0.084 0.000 0.714 158 K HN 0.857 nan 8.250 nan 0.000 0.440 159 Q N -0.917 118.668 119.800 -0.358 0.000 2.339 159 Q HA 0.004 4.344 4.340 0.001 0.000 0.205 159 Q C 1.140 176.886 176.000 -0.423 0.000 0.925 159 Q CA 0.733 56.266 55.803 -0.449 0.000 0.898 159 Q CB 0.150 28.497 28.738 -0.652 0.000 1.013 159 Q HN 0.163 nan 8.270 nan 0.000 0.504 160 F N 1.276 121.188 119.950 -0.064 0.000 2.749 160 F HA 0.410 4.937 4.527 0.001 0.000 0.300 160 F C 1.492 177.243 175.800 -0.082 0.000 1.103 160 F CA 0.284 58.254 58.000 -0.051 0.000 1.342 160 F CB 0.213 39.209 39.000 -0.005 0.000 1.098 160 F HN 0.283 nan 8.300 nan 0.000 0.586 161 G N 0.981 109.770 108.800 -0.020 0.000 2.601 161 G HA2 -0.313 3.648 3.960 0.001 0.000 0.252 161 G HA3 -0.313 3.648 3.960 0.001 0.000 0.252 161 G C -0.144 174.738 174.900 -0.030 0.000 1.294 161 G CA -0.400 44.691 45.100 -0.015 0.000 0.912 161 G HN 0.373 nan 8.290 nan 0.000 0.574 162 N N -0.008 118.739 118.700 0.078 0.000 2.513 162 N HA 0.442 5.182 4.740 0.001 0.000 0.268 162 N C -0.019 175.479 175.510 -0.021 0.000 1.180 162 N CA -0.037 53.045 53.050 0.053 0.000 0.948 162 N CB 0.597 39.137 38.487 0.090 0.000 1.083 162 N HN 0.464 nan 8.380 nan 0.000 0.455 163 I N 2.895 123.417 120.570 -0.081 0.000 2.382 163 I HA 0.170 4.341 4.170 0.001 0.000 0.286 163 I C -0.655 175.346 176.117 -0.192 0.000 1.002 163 I CA -0.896 60.307 61.300 -0.161 0.000 1.135 163 I CB 1.468 39.312 38.000 -0.261 0.000 1.288 163 I HN 0.305 nan 8.210 nan 0.000 0.448 164 L N 8.587 129.704 121.223 -0.177 0.000 2.313 164 L HA 0.430 4.770 4.340 0.001 0.000 0.282 164 L C -0.559 176.158 176.870 -0.254 0.000 1.092 164 L CA 0.490 55.226 54.840 -0.173 0.000 0.831 164 L CB 0.148 42.128 42.059 -0.132 0.000 1.159 164 L HN 0.394 nan 8.230 nan 0.000 0.442 165 I N 6.762 127.159 120.570 -0.289 0.000 2.410 165 I HA 0.318 4.488 4.170 0.001 0.000 0.286 165 I C -0.846 175.127 176.117 -0.240 0.000 1.009 165 I CA -0.457 60.617 61.300 -0.376 0.000 1.111 165 I CB 1.301 38.890 38.000 -0.684 0.000 1.262 165 I HN 0.438 nan 8.210 nan 0.000 0.443 166 L N 5.555 126.670 121.223 -0.179 0.000 2.305 166 L HA 0.383 4.723 4.340 0.001 0.000 0.284 166 L C 0.657 177.489 176.870 -0.063 0.000 1.013 166 L CA -0.523 54.261 54.840 -0.093 0.000 0.819 166 L CB 1.626 43.646 42.059 -0.065 0.000 1.227 166 L HN 0.707 nan 8.230 nan 0.000 0.417 167 S N 2.461 118.146 115.700 -0.025 0.000 3.521 167 S HA -0.225 4.245 4.470 0.001 0.000 0.362 167 S C 1.202 175.820 174.600 0.030 0.000 1.044 167 S CA 0.893 59.100 58.200 0.012 0.000 1.091 167 S CB -1.211 62.001 63.200 0.021 0.000 0.908 167 S HN 1.314 nan 8.310 nan 0.000 0.473 168 G N 0.222 109.027 108.800 0.007 0.000 2.148 168 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 168 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 168 G C -0.417 174.509 174.900 0.044 0.000 0.981 168 G CA 0.314 45.478 45.100 0.107 0.000 0.670 168 G HN 0.774 nan 8.290 nan 0.000 0.528 169 D N 0.394 120.744 120.400 -0.085 0.000 2.425 169 D HA 0.471 5.111 4.640 0.001 0.000 0.240 169 D C 0.593 176.746 176.300 -0.246 0.000 1.080 169 D CA -0.518 53.414 54.000 -0.113 0.000 0.836 169 D CB 1.463 42.216 40.800 -0.078 0.000 1.125 169 D HN 0.114 nan 8.370 nan 0.000 0.525 170 V N 5.387 125.116 119.914 -0.308 0.000 2.475 170 V HA -0.029 4.091 4.120 0.001 0.000 0.292 170 V C 1.213 177.076 176.094 -0.385 0.000 1.003 170 V CA 0.443 62.514 62.300 -0.381 0.000 1.120 170 V CB 0.335 31.941 31.823 -0.361 0.000 0.937 170 V HN 0.524 nan 8.190 nan 0.000 0.476 171 N N 3.504 122.024 118.700 -0.299 0.000 2.436 171 N HA 0.350 5.090 4.740 0.001 0.000 0.178 171 N C -0.334 175.018 175.510 -0.263 0.000 1.026 171 N CA 0.229 53.109 53.050 -0.283 0.000 0.880 171 N CB 0.444 38.792 38.487 -0.233 0.000 1.061 171 N HN 0.553 nan 8.380 nan 0.000 0.434 172 L N -0.949 120.135 121.223 -0.231 0.000 2.643 172 L HA 0.657 4.998 4.340 0.001 0.000 0.256 172 L C -1.939 174.815 176.870 -0.193 0.000 0.931 172 L CA -0.576 54.105 54.840 -0.266 0.000 0.895 172 L CB 1.397 43.249 42.059 -0.345 0.000 1.430 172 L HN -0.014 nan 8.230 nan 0.000 0.419 173 A N 2.304 125.019 122.820 -0.174 0.000 2.387 173 A HA 0.659 4.979 4.320 0.001 0.000 0.303 173 A C 0.383 177.926 177.584 -0.067 0.000 1.145 173 A CA -0.354 51.620 52.037 -0.105 0.000 0.801 173 A CB 1.147 20.100 19.000 -0.079 0.000 1.342 173 A HN 0.856 nan 8.150 nan 0.000 0.440 174 E N 0.233 120.426 120.200 -0.013 0.000 2.265 174 E HA -0.139 4.211 4.350 0.001 0.000 0.196 174 E C 1.607 178.212 176.600 0.009 0.000 0.996 174 E CA 1.402 57.801 56.400 -0.001 0.000 0.832 174 E CB -0.072 29.644 29.700 0.027 0.000 0.756 174 E HN 0.717 nan 8.360 nan 0.000 0.491 175 S N 0.480 116.206 115.700 0.044 0.000 2.603 175 S HA -0.031 4.440 4.470 0.001 0.000 0.220 175 S C 0.697 175.295 174.600 -0.004 0.000 0.967 175 S CA 0.226 58.464 58.200 0.064 0.000 0.920 175 S CB 0.184 63.513 63.200 0.215 0.000 0.773 175 S HN 0.024 nan 8.310 nan 0.000 0.529 176 D N 1.591 121.953 120.400 -0.064 0.000 2.690 176 D HA 0.205 4.845 4.640 0.001 0.000 0.236 176 D C 1.104 177.359 176.300 -0.075 0.000 1.218 176 D CA -0.157 53.771 54.000 -0.120 0.000 0.829 176 D CB 0.475 41.137 40.800 -0.230 0.000 1.009 176 D HN 0.296 nan 8.370 nan 0.000 0.482 177 L N 0.895 122.084 121.223 -0.058 0.000 2.187 177 L HA -0.151 4.189 4.340 0.001 0.000 0.213 177 L C 2.017 178.838 176.870 -0.082 0.000 1.100 177 L CA 1.443 56.248 54.840 -0.058 0.000 0.765 177 L CB -0.276 41.749 42.059 -0.056 0.000 0.904 177 L HN 0.092 nan 8.230 nan 0.000 0.437 178 A N -1.105 121.657 122.820 -0.097 0.000 1.940 178 A HA -0.299 4.021 4.320 0.001 0.000 0.219 178 A C 2.251 179.699 177.584 -0.227 0.000 1.176 178 A CA 1.866 53.812 52.037 -0.152 0.000 0.631 178 A CB -1.151 17.768 19.000 -0.135 0.000 0.814 178 A HN 0.672 nan 8.150 nan 0.000 0.446 179 Y N 1.140 121.273 120.300 -0.279 0.000 2.070 179 Y HA -0.236 4.314 4.550 0.001 0.000 0.280 179 Y C 2.731 178.504 175.900 -0.212 0.000 1.148 179 Y CA 2.608 60.568 58.100 -0.235 0.000 1.125 179 Y CB -0.620 37.735 38.460 -0.175 0.000 0.975 179 Y HN 0.320 nan 8.280 nan 0.000 0.492 180 T N 0.739 115.348 114.554 0.091 0.000 2.720 180 T HA -0.255 4.095 4.350 0.001 0.000 0.268 180 T C 1.882 176.463 174.700 -0.197 0.000 1.037 180 T CA 1.781 63.876 62.100 -0.008 0.000 1.144 180 T CB -0.407 68.463 68.868 0.003 0.000 0.864 180 T HN 0.349 nan 8.240 nan 0.000 0.444 181 R N 1.034 121.401 120.500 -0.221 0.000 2.105 181 R HA -0.045 4.296 4.340 0.001 0.000 0.239 181 R C 2.462 178.539 176.300 -0.372 0.000 1.135 181 R CA 1.480 57.426 56.100 -0.258 0.000 0.967 181 R CB -0.387 29.788 30.300 -0.208 0.000 0.861 181 R HN 0.387 nan 8.270 nan 0.000 0.442 182 A N 0.576 123.071 122.820 -0.543 0.000 1.930 182 A HA -0.027 4.294 4.320 0.001 0.000 0.215 182 A C 2.094 179.310 177.584 -0.613 0.000 1.176 182 A CA 0.870 52.469 52.037 -0.730 0.000 0.632 182 A CB -0.333 17.828 19.000 -1.399 0.000 0.819 182 A HN 0.432 nan 8.150 nan 0.000 0.445 183 I N -0.884 119.362 120.570 -0.539 0.000 3.001 183 I HA -0.079 4.092 4.170 0.001 0.000 0.268 183 I C 1.785 177.672 176.117 -0.382 0.000 1.267 183 I CA 0.760 61.914 61.300 -0.244 0.000 1.472 183 I CB 0.044 37.951 38.000 -0.155 0.000 1.089 183 I HN 0.321 nan 8.210 nan 0.000 0.468 184 M N -0.777 118.524 119.600 -0.499 0.000 2.428 184 M HA 0.249 4.730 4.480 0.001 0.000 0.239 184 M C 1.092 176.885 176.300 -0.845 0.000 1.121 184 M CA 0.642 55.611 55.300 -0.551 0.000 1.019 184 M CB 0.841 33.235 32.600 -0.343 0.000 1.485 184 M HN 0.284 nan 8.290 nan 0.000 0.484 185 G N 0.148 108.378 108.800 -0.950 0.000 2.151 185 G HA2 -0.188 3.772 3.960 0.001 0.000 0.156 185 G HA3 -0.188 3.772 3.960 0.001 0.000 0.156 185 G C 0.286 175.002 174.900 -0.307 0.000 1.017 185 G CA -0.122 44.489 45.100 -0.815 0.000 0.686 185 G HN 0.281 nan 8.290 nan 0.000 0.503 186 S N -1.758 113.766 115.700 -0.293 0.000 3.706 186 S HA 0.085 4.556 4.470 0.001 0.000 0.363 186 S C 2.614 177.139 174.600 -0.126 0.000 0.999 186 S CA 2.008 60.092 58.200 -0.194 0.000 1.143 186 S CB -1.337 61.770 63.200 -0.155 0.000 0.902 186 S HN 2.686 nan 8.310 nan 0.000 0.476 187 G N 0.330 109.061 108.800 -0.115 0.000 2.166 187 G HA2 -0.381 3.579 3.960 0.001 0.000 0.260 187 G HA3 -0.381 3.579 3.960 0.001 0.000 0.260 187 G C 0.576 175.448 174.900 -0.047 0.000 0.986 187 G CA 1.019 46.079 45.100 -0.066 0.000 0.683 187 G HN 0.648 nan 8.290 nan 0.000 0.527 188 K N -0.420 119.948 120.400 -0.053 0.000 2.361 188 K HA 0.127 4.447 4.320 0.001 0.000 0.196 188 K C 0.648 177.228 176.600 -0.033 0.000 1.039 188 K CA 0.402 56.670 56.287 -0.031 0.000 1.001 188 K CB 0.191 32.683 32.500 -0.013 0.000 0.795 188 K HN 0.344 nan 8.250 nan 0.000 0.495 189 E N 1.230 121.385 120.200 -0.075 0.000 2.248 189 E HA 0.103 4.454 4.350 0.001 0.000 0.272 189 E C -1.077 175.405 176.600 -0.196 0.000 1.008 189 E CA -0.453 55.843 56.400 -0.172 0.000 0.856 189 E CB 1.405 30.812 29.700 -0.489 0.000 1.120 189 E HN -0.053 nan 8.360 nan 0.000 0.397 190 D N 1.118 121.417 120.400 -0.168 0.000 2.414 190 D HA 0.130 4.770 4.640 0.001 0.000 0.232 190 D C -0.374 175.864 176.300 -0.103 0.000 1.070 190 D CA -0.440 53.518 54.000 -0.071 0.000 0.839 190 D CB 0.229 41.028 40.800 -0.001 0.000 1.079 190 D HN 0.281 nan 8.370 nan 0.000 0.521 191 Y N 1.423 121.760 120.300 0.063 0.000 2.482 191 Y HA 0.118 4.668 4.550 0.001 0.000 0.270 191 Y C 1.085 177.050 175.900 0.109 0.000 1.152 191 Y CA 0.123 58.281 58.100 0.096 0.000 1.292 191 Y CB 0.372 38.833 38.460 0.002 0.000 1.070 191 Y HN 0.237 nan 8.280 nan 0.000 0.528 192 T N 0.280 114.941 114.554 0.179 0.000 2.888 192 T HA 0.308 4.658 4.350 0.001 0.000 0.301 192 T C 1.225 175.995 174.700 0.116 0.000 1.001 192 T CA 0.825 63.004 62.100 0.131 0.000 1.147 192 T CB 0.431 69.350 68.868 0.086 0.000 0.931 192 T HN 0.606 nan 8.240 nan 0.000 0.541 193 G N 2.467 111.332 108.800 0.109 0.000 2.166 193 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 193 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 193 G C 0.156 175.122 174.900 0.109 0.000 0.986 193 G CA 0.020 45.174 45.100 0.090 0.000 0.683 193 G HN 0.550 nan 8.290 nan 0.000 0.527 194 K N 0.611 121.113 120.400 0.171 0.000 2.123 194 K HA 0.529 4.849 4.320 0.001 0.000 0.248 194 K C -0.491 176.247 176.600 0.230 0.000 0.969 194 K CA -0.803 55.608 56.287 0.207 0.000 0.882 194 K CB 1.039 33.737 32.500 0.330 0.000 1.080 194 K HN 0.103 nan 8.250 nan 0.000 0.441 195 D N 1.219 121.748 120.400 0.215 0.000 2.232 195 D HA 0.308 4.948 4.640 0.001 0.000 0.242 195 D C -0.564 176.004 176.300 0.447 0.000 1.093 195 D CA -0.318 53.843 54.000 0.268 0.000 0.845 195 D CB 1.485 42.360 40.800 0.125 0.000 1.124 195 D HN -0.020 nan 8.370 nan 0.000 0.467 196 V N 2.769 122.959 119.914 0.459 0.000 2.656 196 V HA 0.366 4.487 4.120 0.001 0.000 0.307 196 V C -0.490 175.707 176.094 0.171 0.000 1.051 196 V CA -0.957 61.584 62.300 0.400 0.000 0.893 196 V CB 2.259 34.297 31.823 0.359 0.000 0.999 196 V HN 0.307 nan 8.190 nan 0.000 0.426 197 L N 5.772 126.904 121.223 -0.153 0.000 2.313 197 L HA 0.706 5.047 4.340 0.001 0.000 0.283 197 L C -0.760 176.043 176.870 -0.112 0.000 1.013 197 L CA 0.077 54.673 54.840 -0.407 0.000 0.816 197 L CB 1.257 42.658 42.059 -1.096 0.000 1.236 197 L HN 0.564 nan 8.230 nan 0.000 0.419 198 I N 5.873 126.411 120.570 -0.053 0.000 2.406 198 I HA 0.365 4.535 4.170 0.001 0.000 0.290 198 I C -0.746 175.363 176.117 -0.012 0.000 0.999 198 I CA -0.533 60.761 61.300 -0.011 0.000 1.124 198 I CB 1.576 39.576 38.000 -0.001 0.000 1.289 198 I HN 0.440 nan 8.210 nan 0.000 0.441 199 L N 6.403 127.625 121.223 -0.002 0.000 2.275 199 L HA 0.668 5.008 4.340 0.001 0.000 0.288 199 L C 1.068 177.938 176.870 -0.000 0.000 1.046 199 L CA -0.217 54.621 54.840 -0.002 0.000 0.805 199 L CB 0.718 42.783 42.059 0.009 0.000 1.193 199 L HN 0.957 nan 8.230 nan 0.000 0.426 200 G N 2.461 111.253 108.800 -0.013 0.000 2.531 200 G HA2 -0.084 3.876 3.960 0.001 0.000 0.274 200 G HA3 -0.084 3.876 3.960 0.001 0.000 0.274 200 G C 0.662 175.556 174.900 -0.010 0.000 1.159 200 G CA 0.035 45.125 45.100 -0.017 0.000 0.969 200 G HN 1.589 nan 8.290 nan 0.000 0.554 201 G N -0.977 107.821 108.800 -0.004 0.000 2.160 201 G HA2 0.168 4.129 3.960 0.001 0.000 0.244 201 G HA3 0.168 4.129 3.960 0.001 0.000 0.244 201 G C 2.009 176.891 174.900 -0.029 0.000 1.022 201 G CA 1.164 46.261 45.100 -0.005 0.000 0.741 201 G HN 2.360 nan 8.290 nan 0.000 0.508 202 G N 0.873 109.652 108.800 -0.035 0.000 2.462 202 G HA2 -0.088 3.873 3.960 0.001 0.000 0.220 202 G HA3 -0.088 3.873 3.960 0.001 0.000 0.220 202 G C 1.256 176.125 174.900 -0.052 0.000 1.121 202 G CA 1.614 46.690 45.100 -0.040 0.000 0.758 202 G HN 0.936 nan 8.290 nan 0.000 0.559 203 D N -1.235 119.128 120.400 -0.063 0.000 2.350 203 D HA 0.210 4.851 4.640 0.001 0.000 0.216 203 D C 1.910 178.166 176.300 -0.074 0.000 0.968 203 D CA 1.075 55.032 54.000 -0.073 0.000 0.894 203 D CB -0.340 40.406 40.800 -0.090 0.000 0.909 203 D HN 0.450 nan 8.370 nan 0.000 0.520 204 G N -0.634 108.123 108.800 -0.072 0.000 2.205 204 G HA2 -0.323 3.637 3.960 0.001 0.000 0.261 204 G HA3 -0.323 3.637 3.960 0.001 0.000 0.261 204 G C 1.229 176.070 174.900 -0.097 0.000 0.980 204 G CA 0.401 45.447 45.100 -0.090 0.000 0.632 204 G HN 0.658 nan 8.290 nan 0.000 0.533 205 G N 0.859 109.612 108.800 -0.079 0.000 2.459 205 G HA2 -0.085 3.875 3.960 0.001 0.000 0.217 205 G HA3 -0.085 3.875 3.960 0.001 0.000 0.217 205 G C 1.780 176.626 174.900 -0.089 0.000 1.183 205 G CA 1.459 46.514 45.100 -0.075 0.000 0.776 205 G HN 0.698 nan 8.290 nan 0.000 0.552 206 I N 0.295 120.822 120.570 -0.072 0.000 2.163 206 I HA -0.147 4.023 4.170 0.001 0.000 0.243 206 I C 2.618 178.644 176.117 -0.153 0.000 1.085 206 I CA 0.828 62.062 61.300 -0.110 0.000 1.347 206 I CB -0.361 37.596 38.000 -0.071 0.000 1.044 206 I HN 0.202 nan 8.210 nan 0.000 0.408 207 L N 0.611 121.753 121.223 -0.136 0.000 1.989 207 L HA -0.254 4.087 4.340 0.001 0.000 0.211 207 L C 2.592 179.334 176.870 -0.214 0.000 1.071 207 L CA 2.036 56.774 54.840 -0.170 0.000 0.749 207 L CB -0.589 41.358 42.059 -0.187 0.000 0.890 207 L HN 0.304 nan 8.230 nan 0.000 0.431 208 C N -0.078 119.100 119.300 -0.204 0.000 2.432 208 C HA -0.107 4.353 4.460 0.001 0.000 0.277 208 C C 2.653 177.548 174.990 -0.158 0.000 1.249 208 C CA 0.691 59.593 59.018 -0.192 0.000 1.725 208 C CB -1.070 26.576 27.740 -0.157 0.000 2.028 208 C HN 0.589 nan 8.230 nan 0.000 0.477 209 E N 0.865 120.972 120.200 -0.155 0.000 2.085 209 E HA -0.147 4.203 4.350 0.001 0.000 0.194 209 E C 1.968 178.449 176.600 -0.198 0.000 0.994 209 E CA 1.253 57.556 56.400 -0.160 0.000 0.801 209 E CB -0.447 29.152 29.700 -0.169 0.000 0.743 209 E HN 0.673 nan 8.360 nan 0.000 0.453 210 I N 0.583 120.998 120.570 -0.260 0.000 2.252 210 I HA -0.211 3.959 4.170 0.001 0.000 0.245 210 I C 2.456 178.489 176.117 -0.139 0.000 1.102 210 I CA 0.523 61.641 61.300 -0.304 0.000 1.385 210 I CB -0.263 37.491 38.000 -0.411 0.000 1.064 210 I HN -0.080 nan 8.210 nan 0.000 0.414 211 V N 1.275 121.118 119.914 -0.118 0.000 2.324 211 V HA -0.327 3.794 4.120 0.001 0.000 0.250 211 V C 2.358 178.439 176.094 -0.022 0.000 1.060 211 V CA 1.862 64.133 62.300 -0.048 0.000 1.042 211 V CB -0.745 31.021 31.823 -0.094 0.000 0.650 211 V HN 0.419 nan 8.190 nan 0.000 0.450 212 K N -0.294 120.076 120.400 -0.050 0.000 2.360 212 K HA -0.112 4.208 4.320 0.001 0.000 0.201 212 K C 1.602 178.196 176.600 -0.010 0.000 1.046 212 K CA 1.111 57.380 56.287 -0.030 0.000 0.940 212 K CB -0.223 32.248 32.500 -0.048 0.000 0.748 212 K HN 0.438 nan 8.250 nan 0.000 0.465 213 L N 0.555 121.774 121.223 -0.007 0.000 2.628 213 L HA 0.091 4.432 4.340 0.001 0.000 0.229 213 L C -0.418 176.493 176.870 0.070 0.000 1.137 213 L CA -0.260 54.602 54.840 0.036 0.000 0.909 213 L CB 0.121 42.215 42.059 0.058 0.000 1.137 213 L HN -0.028 nan 8.230 nan 0.000 0.470 214 K N -0.562 119.873 120.400 0.058 0.000 3.585 214 K HA -0.117 4.204 4.320 0.001 0.000 0.275 214 K C -2.433 174.227 176.600 0.100 0.000 1.026 214 K CA 0.163 56.493 56.287 0.072 0.000 0.800 214 K CB -1.875 30.659 32.500 0.058 0.000 1.401 214 K HN 0.224 nan 8.250 nan 0.000 0.453 215 P HA 0.160 nan 4.420 nan 0.000 0.278 215 P C 0.793 178.169 177.300 0.127 0.000 1.266 215 P CA -0.553 62.641 63.100 0.157 0.000 0.807 215 P CB 1.095 32.904 31.700 0.181 0.000 1.094 216 K N -0.338 120.138 120.400 0.127 0.000 2.025 216 K HA -0.013 4.308 4.320 0.001 0.000 0.207 216 K C 0.484 177.146 176.600 0.104 0.000 1.049 216 K CA 1.342 57.686 56.287 0.095 0.000 0.933 216 K CB -0.036 32.511 32.500 0.079 0.000 0.714 216 K HN 0.358 nan 8.250 nan 0.000 0.438 217 M N -0.004 119.681 119.600 0.141 0.000 2.365 217 M HA 0.259 4.740 4.480 0.001 0.000 0.288 217 M C -2.203 174.221 176.300 0.206 0.000 1.152 217 M CA -0.555 54.838 55.300 0.156 0.000 0.948 217 M CB 2.361 35.037 32.600 0.127 0.000 1.729 217 M HN -0.199 nan 8.290 nan 0.000 0.487 218 V N 3.190 123.227 119.914 0.205 0.000 2.444 218 V HA 0.725 4.846 4.120 0.001 0.000 0.294 218 V C -0.517 175.696 176.094 0.198 0.000 1.022 218 V CA -0.547 61.869 62.300 0.193 0.000 0.850 218 V CB 1.883 33.785 31.823 0.132 0.000 0.992 218 V HN 0.878 nan 8.190 nan 0.000 0.426 219 T N 6.399 121.059 114.554 0.176 0.000 2.779 219 T HA 0.590 4.940 4.350 0.001 0.000 0.280 219 T C -0.426 174.330 174.700 0.092 0.000 0.987 219 T CA -0.250 61.949 62.100 0.166 0.000 0.966 219 T CB 1.236 70.244 68.868 0.234 0.000 0.933 219 T HN 0.660 nan 8.240 nan 0.000 0.442 220 M N 4.149 123.805 119.600 0.094 0.000 2.243 220 M HA 0.600 5.080 4.480 0.001 0.000 0.324 220 M C -1.719 174.608 176.300 0.046 0.000 1.031 220 M CA -0.775 54.555 55.300 0.049 0.000 0.949 220 M CB 1.067 33.689 32.600 0.035 0.000 1.615 220 M HN 0.323 nan 8.290 nan 0.000 0.430 221 V N 3.860 123.785 119.914 0.019 0.000 2.325 221 V HA 0.461 4.582 4.120 0.001 0.000 0.280 221 V C -0.852 175.230 176.094 -0.020 0.000 1.016 221 V CA -0.555 61.747 62.300 0.004 0.000 0.818 221 V CB 1.042 32.859 31.823 -0.010 0.000 1.019 221 V HN 0.821 nan 8.190 nan 0.000 0.434 222 E N 3.365 123.550 120.200 -0.024 0.000 2.191 222 E HA 0.448 4.798 4.350 0.001 0.000 0.263 222 E C 0.234 176.789 176.600 -0.076 0.000 0.881 222 E CA -0.536 55.837 56.400 -0.045 0.000 0.757 222 E CB 1.898 31.582 29.700 -0.027 0.000 1.147 222 E HN 0.526 nan 8.360 nan 0.000 0.414 223 I N 2.414 122.898 120.570 -0.143 0.000 2.546 223 I HA 0.011 4.182 4.170 0.001 0.000 0.255 223 I C 0.022 175.982 176.117 -0.261 0.000 1.163 223 I CA 0.808 61.946 61.300 -0.271 0.000 1.457 223 I CB 0.521 38.235 38.000 -0.476 0.000 1.092 223 I HN 0.412 nan 8.210 nan 0.000 0.434 224 D N 0.271 120.590 120.400 -0.135 0.000 2.472 224 D HA 0.062 4.703 4.640 0.001 0.000 0.234 224 D C 0.755 177.088 176.300 0.054 0.000 1.088 224 D CA -0.230 53.779 54.000 0.014 0.000 0.882 224 D CB 1.628 42.459 40.800 0.052 0.000 1.037 224 D HN 0.078 nan 8.370 nan 0.000 0.520 225 Q N 3.337 123.188 119.800 0.086 0.000 2.197 225 Q HA -0.153 4.187 4.340 0.001 0.000 0.207 225 Q C 1.555 177.587 176.000 0.054 0.000 0.984 225 Q CA 1.757 57.596 55.803 0.061 0.000 0.869 225 Q CB 0.032 28.814 28.738 0.072 0.000 0.906 225 Q HN 0.606 nan 8.270 nan 0.000 0.426 226 M N -1.595 118.061 119.600 0.092 0.000 2.349 226 M HA -0.086 4.394 4.480 0.001 0.000 0.266 226 M C 1.795 178.130 176.300 0.058 0.000 1.076 226 M CA 0.633 55.990 55.300 0.096 0.000 1.126 226 M CB 0.199 32.897 32.600 0.164 0.000 1.392 226 M HN 0.076 nan 8.290 nan 0.000 0.440 227 V N 0.636 120.583 119.914 0.054 0.000 2.358 227 V HA -0.243 3.877 4.120 0.001 0.000 0.246 227 V C 2.148 178.223 176.094 -0.033 0.000 1.047 227 V CA 1.629 63.938 62.300 0.014 0.000 1.035 227 V CB -0.475 31.354 31.823 0.011 0.000 0.658 227 V HN 0.410 nan 8.190 nan 0.000 0.452 228 I N 0.179 120.733 120.570 -0.026 0.000 2.179 228 I HA -0.237 3.933 4.170 0.001 0.000 0.242 228 I C 2.281 178.353 176.117 -0.075 0.000 1.088 228 I CA 1.647 62.921 61.300 -0.043 0.000 1.357 228 I CB -0.454 37.533 38.000 -0.022 0.000 1.051 228 I HN 0.316 nan 8.210 nan 0.000 0.409 229 D N 0.841 121.195 120.400 -0.077 0.000 2.097 229 D HA -0.118 4.522 4.640 0.001 0.000 0.197 229 D C 2.205 178.369 176.300 -0.228 0.000 0.984 229 D CA 1.577 55.503 54.000 -0.122 0.000 0.826 229 D CB -0.692 40.058 40.800 -0.083 0.000 0.973 229 D HN 0.369 nan 8.370 nan 0.000 0.460 230 G N 0.376 109.007 108.800 -0.281 0.000 2.491 230 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 230 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 230 G C 1.908 176.681 174.900 -0.210 0.000 1.180 230 G CA 1.194 46.050 45.100 -0.407 0.000 0.774 230 G HN 0.339 nan 8.290 nan 0.000 0.562 231 C N 0.077 119.295 119.300 -0.137 0.000 2.435 231 C HA 0.121 4.582 4.460 0.001 0.000 0.279 231 C C 2.803 177.723 174.990 -0.116 0.000 1.321 231 C CA 0.735 59.699 59.018 -0.090 0.000 1.752 231 C CB -0.639 27.056 27.740 -0.073 0.000 1.959 231 C HN 0.458 nan 8.230 nan 0.000 0.500 232 K N 0.926 121.239 120.400 -0.145 0.000 2.063 232 K HA -0.194 4.126 4.320 0.001 0.000 0.208 232 K C 2.178 178.653 176.600 -0.207 0.000 1.048 232 K CA 1.432 57.630 56.287 -0.148 0.000 0.928 232 K CB -0.137 32.285 32.500 -0.130 0.000 0.713 232 K HN 0.440 nan 8.250 nan 0.000 0.442 233 K N -0.692 119.496 120.400 -0.353 0.000 2.076 233 K HA -0.097 4.223 4.320 0.001 0.000 0.204 233 K C 1.178 177.435 176.600 -0.571 0.000 1.051 233 K CA 1.287 57.214 56.287 -0.600 0.000 0.949 233 K CB 0.215 32.084 32.500 -1.053 0.000 0.726 233 K HN 0.121 nan 8.250 nan 0.000 0.443 234 Y N -1.400 118.840 120.300 -0.100 0.000 2.430 234 Y HA 0.282 4.833 4.550 0.001 0.000 0.254 234 Y C 0.179 176.048 175.900 -0.053 0.000 1.088 234 Y CA -0.306 57.751 58.100 -0.071 0.000 1.267 234 Y CB 0.717 39.132 38.460 -0.075 0.000 1.204 234 Y HN -0.138 nan 8.280 nan 0.000 0.515 235 M N 1.199 120.826 119.600 0.046 0.000 2.385 235 M HA 0.342 4.822 4.480 0.001 0.000 0.346 235 M C 0.156 176.447 176.300 -0.015 0.000 1.180 235 M CA 0.406 55.714 55.300 0.013 0.000 1.154 235 M CB 0.638 33.226 32.600 -0.019 0.000 1.251 235 M HN 0.202 nan 8.290 nan 0.000 0.430 236 R N 1.014 121.514 120.500 0.000 0.000 2.509 236 R HA 0.287 4.628 4.340 0.001 0.000 0.300 236 R C -0.161 176.131 176.300 -0.014 0.000 0.985 236 R CA -0.102 55.989 56.100 -0.015 0.000 1.092 236 R CB 0.713 31.008 30.300 -0.008 0.000 1.237 236 R HN 0.557 nan 8.270 nan 0.000 0.546 243 L N -1.107 120.107 121.223 -0.015 0.000 4.988 243 L HA -0.217 4.124 4.340 0.001 0.000 0.439 243 L C 1.490 178.368 176.870 0.013 0.000 1.080 243 L CA 1.771 56.607 54.840 -0.008 0.000 1.018 243 L CB -1.751 40.266 42.059 -0.069 0.000 1.945 243 L HN 1.090 nan 8.230 nan 0.000 0.782 244 D N 0.584 120.994 120.400 0.016 0.000 2.149 244 D HA -0.051 4.590 4.640 0.001 0.000 0.198 244 D C 0.955 177.278 176.300 0.037 0.000 0.990 244 D CA 1.259 55.268 54.000 0.014 0.000 0.839 244 D CB 0.073 40.879 40.800 0.011 0.000 0.948 244 D HN 0.477 nan 8.370 nan 0.000 0.460 245 N N 0.024 118.775 118.700 0.084 0.000 2.321 245 N HA 0.222 4.962 4.740 0.001 0.000 0.299 245 N C 0.509 176.132 175.510 0.189 0.000 1.048 245 N CA -0.317 52.791 53.050 0.096 0.000 0.836 245 N CB 2.197 40.726 38.487 0.069 0.000 1.269 245 N HN -0.048 nan 8.380 nan 0.000 0.486 246 L N 0.632 121.936 121.223 0.134 0.000 2.591 246 L HA 0.189 4.529 4.340 0.001 0.000 0.228 246 L C 0.421 177.386 176.870 0.157 0.000 1.133 246 L CA 0.768 55.724 54.840 0.193 0.000 0.880 246 L CB -0.019 42.101 42.059 0.102 0.000 1.033 246 L HN 0.230 nan 8.230 nan 0.000 0.450 247 K N -0.598 119.768 120.400 -0.057 0.000 2.469 247 K HA 0.709 5.030 4.320 0.001 0.000 0.254 247 K C -0.400 175.760 176.600 -0.733 0.000 0.939 247 K CA -0.554 55.503 56.287 -0.383 0.000 0.812 247 K CB 2.646 35.038 32.500 -0.181 0.000 1.301 247 K HN -0.027 nan 8.250 nan 0.000 0.433 248 G N -0.120 108.023 108.800 -1.095 0.000 2.749 248 G HA2 0.055 4.015 3.960 0.001 0.000 0.300 248 G HA3 0.055 4.015 3.960 0.001 0.000 0.300 248 G C -0.068 174.598 174.900 -0.390 0.000 1.352 248 G CA -0.375 44.281 45.100 -0.741 0.000 0.789 248 G HN 0.605 nan 8.290 nan 0.000 0.509 249 D N -0.840 119.461 120.400 -0.166 0.000 2.154 249 D HA -0.188 4.452 4.640 0.001 0.000 0.190 249 D C 1.851 178.133 176.300 -0.030 0.000 1.003 249 D CA 2.283 56.248 54.000 -0.059 0.000 0.849 249 D CB -0.201 40.602 40.800 0.004 0.000 0.942 249 D HN 0.557 nan 8.370 nan 0.000 0.446 250 C N -0.929 118.386 119.300 0.026 0.000 3.098 250 C HA 0.619 5.080 4.460 0.001 0.000 0.265 250 C C -0.344 174.760 174.990 0.191 0.000 1.572 250 C CA -0.918 58.160 59.018 0.100 0.000 1.788 250 C CB -1.491 26.326 27.740 0.129 0.000 2.982 250 C HN 0.276 nan 8.230 nan 0.000 0.532 251 Y N -0.159 120.165 120.300 0.040 0.000 2.581 251 Y HA 0.742 5.292 4.550 0.001 0.000 0.337 251 Y C -1.334 174.592 175.900 0.044 0.000 1.108 251 Y CA -1.083 57.043 58.100 0.043 0.000 1.033 251 Y CB 0.693 39.169 38.460 0.027 0.000 1.318 251 Y HN 0.454 nan 8.280 nan 0.000 0.459 252 Q N 1.470 121.407 119.800 0.228 0.000 2.340 252 Q HA 0.760 5.101 4.340 0.001 0.000 0.276 252 Q C -2.254 173.871 176.000 0.209 0.000 1.048 252 Q CA -1.274 54.616 55.803 0.145 0.000 0.832 252 Q CB 3.000 31.784 28.738 0.076 0.000 1.373 252 Q HN 0.602 nan 8.270 nan 0.000 0.409 253 V N 3.249 123.271 119.914 0.180 0.000 2.417 253 V HA 0.443 4.563 4.120 0.001 0.000 0.291 253 V C -0.479 175.668 176.094 0.088 0.000 1.024 253 V CA -0.656 61.721 62.300 0.128 0.000 0.861 253 V CB 1.313 33.207 31.823 0.117 0.000 0.985 253 V HN 0.668 nan 8.190 nan 0.000 0.436 254 L N 5.545 126.812 121.223 0.072 0.000 2.287 254 L HA 0.534 4.875 4.340 0.001 0.000 0.287 254 L C -0.405 176.482 176.870 0.029 0.000 1.022 254 L CA -0.641 54.231 54.840 0.054 0.000 0.814 254 L CB 1.599 43.693 42.059 0.058 0.000 1.217 254 L HN 0.425 nan 8.230 nan 0.000 0.420 255 I N 4.419 125.004 120.570 0.026 0.000 2.243 255 I HA 0.214 4.384 4.170 0.001 0.000 0.297 255 I C 0.352 176.472 176.117 0.005 0.000 1.161 255 I CA 0.346 61.655 61.300 0.014 0.000 1.298 255 I CB -0.764 37.253 38.000 0.028 0.000 1.475 255 I HN 0.813 nan 8.210 nan 0.000 0.561 256 E N 2.795 122.981 120.200 -0.022 0.000 2.422 256 E HA 0.199 4.550 4.350 0.001 0.000 0.280 256 E C -1.347 175.209 176.600 -0.072 0.000 1.091 256 E CA -0.915 55.464 56.400 -0.034 0.000 0.849 256 E CB 1.069 30.759 29.700 -0.017 0.000 1.353 256 E HN 0.087 nan 8.360 nan 0.000 0.449 257 D N 0.901 121.257 120.400 -0.073 0.000 2.487 257 D HA -0.026 4.614 4.640 0.001 0.000 0.243 257 D C 1.165 177.434 176.300 -0.052 0.000 1.154 257 D CA -0.040 53.918 54.000 -0.069 0.000 0.876 257 D CB 0.908 41.691 40.800 -0.028 0.000 1.161 257 D HN 0.658 nan 8.370 nan 0.000 0.478 258 C N 4.255 123.526 119.300 -0.048 0.000 2.456 258 C HA 0.048 4.508 4.460 0.001 0.000 0.279 258 C C 2.433 177.397 174.990 -0.044 0.000 1.427 258 C CA -0.497 58.489 59.018 -0.053 0.000 1.778 258 C CB -0.893 26.822 27.740 -0.042 0.000 1.842 258 C HN 0.621 nan 8.230 nan 0.000 0.531 259 I N 2.538 123.107 120.570 -0.001 0.000 2.163 259 I HA -0.012 4.159 4.170 0.001 0.000 0.240 259 I C 0.004 176.116 176.117 -0.008 0.000 1.081 259 I CA 1.282 62.598 61.300 0.027 0.000 1.353 259 I CB -2.367 35.708 38.000 0.125 0.000 1.054 259 I HN 0.180 nan 8.210 nan 0.000 0.407 260 P HA -0.108 nan 4.420 nan 0.000 0.216 260 P C 2.169 179.408 177.300 -0.101 0.000 1.150 260 P CA 1.138 64.215 63.100 -0.039 0.000 0.843 260 P CB 0.047 31.730 31.700 -0.028 0.000 0.787 261 V N -0.806 119.011 119.914 -0.162 0.000 2.307 261 V HA -0.203 3.918 4.120 0.001 0.000 0.245 261 V C 2.433 178.246 176.094 -0.469 0.000 1.045 261 V CA 1.500 63.585 62.300 -0.358 0.000 1.024 261 V CB -1.217 30.384 31.823 -0.371 0.000 0.651 261 V HN 0.065 nan 8.190 nan 0.000 0.449 262 L N -0.402 120.684 121.223 -0.227 0.000 2.042 262 L HA -0.243 4.098 4.340 0.001 0.000 0.210 262 L C 2.630 179.497 176.870 -0.006 0.000 1.076 262 L CA 1.825 56.630 54.840 -0.058 0.000 0.749 262 L CB -0.534 41.528 42.059 0.003 0.000 0.893 262 L HN 0.296 nan 8.230 nan 0.000 0.432 263 K N -0.545 119.836 120.400 -0.032 0.000 2.057 263 K HA -0.224 4.097 4.320 0.001 0.000 0.207 263 K C 2.227 178.832 176.600 0.008 0.000 1.049 263 K CA 1.347 57.631 56.287 -0.004 0.000 0.931 263 K CB -0.156 32.341 32.500 -0.006 0.000 0.714 263 K HN 0.201 nan 8.250 nan 0.000 0.440 264 R N 0.051 120.535 120.500 -0.027 0.000 2.066 264 R HA -0.155 4.186 4.340 0.001 0.000 0.232 264 R C 1.954 178.343 176.300 0.149 0.000 1.131 264 R CA 1.410 57.520 56.100 0.016 0.000 0.955 264 R CB -0.208 30.067 30.300 -0.042 0.000 0.851 264 R HN 0.140 nan 8.270 nan 0.000 0.432 265 Y N 0.470 120.816 120.300 0.076 0.000 2.181 265 Y HA -0.060 4.490 4.550 0.000 0.000 0.288 265 Y C 2.461 178.400 175.900 0.066 0.000 1.146 265 Y CA 0.639 58.800 58.100 0.103 0.000 1.164 265 Y CB -1.074 37.514 38.460 0.213 0.000 0.982 265 Y HN 0.250 nan 8.280 nan 0.000 0.515 266 A N 0.075 123.020 122.820 0.208 0.000 1.902 266 A HA -0.229 4.091 4.320 0.001 0.000 0.217 266 A C 2.393 180.003 177.584 0.042 0.000 1.181 266 A CA 1.909 53.997 52.037 0.085 0.000 0.623 266 A CB -0.664 18.350 19.000 0.023 0.000 0.818 266 A HN 0.392 nan 8.150 nan 0.000 0.443 267 K N -0.137 120.293 120.400 0.050 0.000 2.057 267 K HA -0.179 4.141 4.320 0.001 0.000 0.207 267 K C 1.742 178.365 176.600 0.039 0.000 1.049 267 K CA 1.707 58.013 56.287 0.032 0.000 0.931 267 K CB -0.189 32.330 32.500 0.032 0.000 0.714 267 K HN 0.633 nan 8.250 nan 0.000 0.440 268 E N -0.857 119.386 120.200 0.071 0.000 2.338 268 E HA -0.059 4.292 4.350 0.001 0.000 0.197 268 E C 0.792 177.406 176.600 0.023 0.000 1.007 268 E CA 0.505 56.939 56.400 0.057 0.000 0.849 268 E CB -0.010 29.746 29.700 0.094 0.000 0.774 268 E HN 0.614 nan 8.360 nan 0.000 0.506 269 G N 2.386 111.200 108.800 0.023 0.000 2.198 269 G HA2 -0.366 3.594 3.960 0.001 0.000 0.260 269 G HA3 -0.366 3.594 3.960 0.001 0.000 0.260 269 G C 0.134 175.012 174.900 -0.037 0.000 1.025 269 G CA 0.473 45.571 45.100 -0.004 0.000 0.769 269 G HN 0.245 nan 8.290 nan 0.000 0.507 270 R N 0.395 120.870 120.500 -0.043 0.000 2.490 270 R HA 0.525 4.865 4.340 0.001 0.000 0.280 270 R C 0.064 176.232 176.300 -0.219 0.000 1.077 270 R CA 0.021 56.005 56.100 -0.194 0.000 1.065 270 R CB 0.425 30.545 30.300 -0.300 0.000 1.003 270 R HN 0.471 nan 8.270 nan 0.000 0.470 271 E N 2.624 122.589 120.200 -0.392 0.000 2.369 271 E HA 0.365 4.716 4.350 0.001 0.000 0.270 271 E C -1.407 174.861 176.600 -0.553 0.000 0.909 271 E CA -0.735 55.507 56.400 -0.265 0.000 0.775 271 E CB 1.888 31.525 29.700 -0.105 0.000 1.270 271 E HN 0.345 nan 8.360 nan 0.000 0.445 272 F N 0.413 120.364 119.950 0.001 0.000 2.576 272 F HA 0.234 4.762 4.527 0.001 0.000 0.313 272 F C 1.060 176.849 175.800 -0.018 0.000 1.078 272 F CA -0.750 57.261 58.000 0.018 0.000 0.921 272 F CB 1.586 40.632 39.000 0.076 0.000 1.232 272 F HN 0.393 nan 8.300 nan 0.000 0.459 273 D N 0.772 121.236 120.400 0.107 0.000 2.219 273 D HA -0.129 4.511 4.640 0.001 0.000 0.205 273 D C -0.491 175.530 176.300 -0.466 0.000 0.970 273 D CA 1.872 55.753 54.000 -0.199 0.000 0.851 273 D CB 0.154 40.811 40.800 -0.239 0.000 0.943 273 D HN 0.278 nan 8.370 nan 0.000 0.488 274 Y N -0.904 119.555 120.300 0.264 0.000 2.504 274 Y HA 0.377 4.927 4.550 0.001 0.000 0.344 274 Y C -0.401 175.637 175.900 0.231 0.000 1.023 274 Y CA -0.932 57.321 58.100 0.256 0.000 1.020 274 Y CB 2.214 40.901 38.460 0.378 0.000 1.282 274 Y HN -0.426 nan 8.280 nan 0.000 0.454 275 V N 4.890 125.016 119.914 0.352 0.000 2.483 275 V HA 0.483 4.604 4.120 0.001 0.000 0.297 275 V C -0.573 175.609 176.094 0.147 0.000 1.027 275 V CA -0.766 61.665 62.300 0.217 0.000 0.855 275 V CB 1.746 33.740 31.823 0.285 0.000 0.995 275 V HN 0.591 nan 8.190 nan 0.000 0.424 276 I N 4.437 125.062 120.570 0.092 0.000 2.382 276 I HA 0.374 4.545 4.170 0.001 0.000 0.285 276 I C -0.169 175.927 176.117 -0.035 0.000 1.007 276 I CA -0.451 60.877 61.300 0.046 0.000 1.142 276 I CB 1.644 39.718 38.000 0.124 0.000 1.289 276 I HN 0.520 nan 8.210 nan 0.000 0.453 277 N N 5.342 123.950 118.700 -0.154 0.000 2.521 277 N HA 0.052 4.792 4.740 0.001 0.000 0.236 277 N C -0.401 175.123 175.510 0.023 0.000 1.067 277 N CA 0.046 53.068 53.050 -0.047 0.000 0.939 277 N CB 0.597 39.068 38.487 -0.027 0.000 1.201 277 N HN 0.461 nan 8.380 nan 0.000 0.511 278 D N 3.645 124.077 120.400 0.054 0.000 2.895 278 D HA 0.232 4.872 4.640 0.001 0.000 0.258 278 D C 0.222 176.565 176.300 0.071 0.000 1.311 278 D CA -0.276 53.791 54.000 0.112 0.000 0.843 278 D CB -0.133 40.747 40.800 0.133 0.000 1.055 278 D HN 0.472 nan 8.370 nan 0.000 0.486 279 L N 0.211 121.461 121.223 0.044 0.000 2.476 279 L HA 0.256 4.596 4.340 0.001 0.000 0.255 279 L C 1.376 178.257 176.870 0.019 0.000 1.218 279 L CA -0.557 54.291 54.840 0.014 0.000 0.819 279 L CB 0.374 42.425 42.059 -0.012 0.000 1.119 279 L HN 0.123 nan 8.230 nan 0.000 0.485 280 T N -1.664 112.890 114.554 -0.001 0.000 2.795 280 T HA 0.150 4.500 4.350 0.001 0.000 0.314 280 T C 1.154 175.858 174.700 0.007 0.000 1.069 280 T CA -0.177 61.921 62.100 -0.003 0.000 1.071 280 T CB 0.926 69.790 68.868 -0.006 0.000 0.988 280 T HN 0.664 nan 8.240 nan 0.000 0.543 281 A N 1.482 124.311 122.820 0.014 0.000 1.873 281 A HA 0.080 4.401 4.320 0.001 0.000 0.218 281 A C 1.298 178.873 177.584 -0.016 0.000 1.193 281 A CA 1.267 53.317 52.037 0.022 0.000 0.629 281 A CB -0.922 18.110 19.000 0.053 0.000 0.826 281 A HN 0.801 nan 8.150 nan 0.000 0.447 282 V N 1.592 121.502 119.914 -0.007 0.000 2.353 282 V HA 0.261 4.382 4.120 0.001 0.000 0.264 282 V C -2.471 173.650 176.094 0.045 0.000 1.049 282 V CA -1.688 60.616 62.300 0.007 0.000 0.896 282 V CB 0.566 32.397 31.823 0.013 0.000 1.025 282 V HN 0.190 nan 8.190 nan 0.000 0.475 283 P HA 0.161 nan 4.420 nan 0.000 0.267 283 P C -0.026 177.404 177.300 0.216 0.000 1.200 283 P CA 0.011 63.155 63.100 0.074 0.000 0.772 283 P CB 0.541 32.184 31.700 -0.095 0.000 0.855 284 I N 1.410 122.063 120.570 0.138 0.000 2.529 284 I HA 0.149 4.319 4.170 0.001 0.000 0.284 284 I C 0.839 177.054 176.117 0.163 0.000 1.082 284 I CA 0.563 61.936 61.300 0.122 0.000 1.406 284 I CB 0.584 38.604 38.000 0.033 0.000 1.405 284 I HN 0.261 nan 8.210 nan 0.000 0.548 285 S N 2.617 118.373 115.700 0.094 0.000 2.521 285 S HA 0.363 4.833 4.470 0.001 0.000 0.295 285 S C 0.592 175.204 174.600 0.021 0.000 1.098 285 S CA -0.599 57.598 58.200 -0.005 0.000 0.999 285 S CB 1.372 64.421 63.200 -0.252 0.000 1.034 285 S HN 0.767 nan 8.310 nan 0.000 0.483 286 T N 0.439 115.011 114.554 0.030 0.000 3.086 286 T HA 0.300 4.650 4.350 0.001 0.000 0.250 286 T C 0.559 175.261 174.700 0.005 0.000 1.074 286 T CA -0.136 62.001 62.100 0.061 0.000 0.988 286 T CB -0.047 68.890 68.868 0.114 0.000 0.988 286 T HN 0.350 nan 8.240 nan 0.000 0.530 293 T N -0.474 114.035 114.554 -0.074 0.000 2.759 293 T HA -0.120 4.231 4.350 0.001 0.000 0.269 293 T C 1.393 175.913 174.700 -0.299 0.000 1.042 293 T CA 1.597 63.554 62.100 -0.238 0.000 1.140 293 T CB -0.910 67.675 68.868 -0.471 0.000 0.864 293 T HN 0.620 nan 8.240 nan 0.000 0.455 294 W N 2.009 123.359 121.300 0.083 0.000 2.436 294 W HA 0.185 4.846 4.660 0.001 0.000 0.284 294 W C 2.516 179.064 176.519 0.048 0.000 1.225 294 W CA 0.407 57.785 57.345 0.054 0.000 1.271 294 W CB -0.209 29.264 29.460 0.020 0.000 1.114 294 W HN 0.346 nan 8.180 nan 0.000 0.559 295 E N -0.232 120.107 120.200 0.233 0.000 2.072 295 E HA -0.215 4.136 4.350 0.001 0.000 0.191 295 E C 1.932 178.650 176.600 0.197 0.000 0.985 295 E CA 1.263 57.766 56.400 0.171 0.000 0.801 295 E CB -0.560 29.220 29.700 0.134 0.000 0.750 295 E HN 0.141 nan 8.360 nan 0.000 0.452 296 F N 1.458 121.409 119.950 0.002 0.000 2.134 296 F HA -0.149 4.379 4.527 0.001 0.000 0.299 296 F C 1.804 177.605 175.800 0.002 0.000 1.097 296 F CA 1.252 59.244 58.000 -0.013 0.000 1.264 296 F CB -0.354 38.621 39.000 -0.042 0.000 1.001 296 F HN -0.063 nan 8.300 nan 0.000 0.479 297 L N -0.350 120.852 121.223 -0.035 0.000 2.083 297 L HA -0.205 4.135 4.340 0.001 0.000 0.209 297 L C 2.744 179.591 176.870 -0.037 0.000 1.083 297 L CA 1.457 56.249 54.840 -0.080 0.000 0.752 297 L CB -0.737 41.358 42.059 0.060 0.000 0.899 297 L HN 0.048 nan 8.230 nan 0.000 0.433 298 R N 0.378 120.886 120.500 0.014 0.000 2.081 298 R HA -0.209 4.131 4.340 0.001 0.000 0.235 298 R C 2.353 178.638 176.300 -0.025 0.000 1.131 298 R CA 1.553 57.639 56.100 -0.023 0.000 0.960 298 R CB -0.313 29.994 30.300 0.011 0.000 0.856 298 R HN 0.206 nan 8.270 nan 0.000 0.436 299 L N 1.259 122.490 121.223 0.013 0.000 2.012 299 L HA -0.165 4.175 4.340 0.001 0.000 0.210 299 L C 2.048 178.899 176.870 -0.031 0.000 1.073 299 L CA 1.731 56.587 54.840 0.025 0.000 0.748 299 L CB -0.350 41.784 42.059 0.124 0.000 0.891 299 L HN 0.211 nan 8.230 nan 0.000 0.431 300 I N -1.396 119.108 120.570 -0.110 0.000 2.252 300 I HA -0.297 3.874 4.170 0.001 0.000 0.245 300 I C 2.394 178.474 176.117 -0.061 0.000 1.102 300 I CA 1.080 62.312 61.300 -0.113 0.000 1.385 300 I CB -0.278 37.593 38.000 -0.215 0.000 1.064 300 I HN 0.244 nan 8.210 nan 0.000 0.414 301 L N 0.251 121.417 121.223 -0.095 0.000 2.083 301 L HA -0.245 4.095 4.340 0.001 0.000 0.209 301 L C 2.194 178.970 176.870 -0.157 0.000 1.083 301 L CA 1.311 56.029 54.840 -0.202 0.000 0.752 301 L CB -0.439 41.478 42.059 -0.237 0.000 0.899 301 L HN 0.273 nan 8.230 nan 0.000 0.433 302 D N -0.159 120.200 120.400 -0.068 0.000 2.103 302 D HA -0.121 4.520 4.640 0.001 0.000 0.199 302 D C 2.343 178.652 176.300 0.015 0.000 0.978 302 D CA 1.001 55.008 54.000 0.011 0.000 0.829 302 D CB 0.041 40.859 40.800 0.030 0.000 0.981 302 D HN 0.150 nan 8.370 nan 0.000 0.464 303 L N 0.192 121.412 121.223 -0.005 0.000 2.012 303 L HA -0.186 4.154 4.340 0.001 0.000 0.210 303 L C 2.581 179.479 176.870 0.048 0.000 1.073 303 L CA 1.119 55.965 54.840 0.010 0.000 0.748 303 L CB -0.465 41.605 42.059 0.018 0.000 0.891 303 L HN -0.028 nan 8.230 nan 0.000 0.431 304 S N -0.633 115.093 115.700 0.043 0.000 2.370 304 S HA -0.183 4.288 4.470 0.001 0.000 0.226 304 S C 1.987 176.639 174.600 0.087 0.000 1.033 304 S CA 1.353 59.608 58.200 0.093 0.000 1.011 304 S CB -0.193 63.077 63.200 0.116 0.000 0.852 304 S HN 0.273 nan 8.310 nan 0.000 0.457 305 M N 1.328 120.943 119.600 0.025 0.000 2.159 305 M HA -0.010 4.470 4.480 0.001 0.000 0.263 305 M C 1.878 178.325 176.300 0.246 0.000 1.063 305 M CA 1.364 56.739 55.300 0.126 0.000 1.110 305 M CB -1.123 31.563 32.600 0.143 0.000 1.374 305 M HN 0.237 nan 8.290 nan 0.000 0.411 306 K N 0.083 120.571 120.400 0.147 0.000 2.097 306 K HA -0.096 4.225 4.320 0.001 0.000 0.206 306 K C 1.578 178.223 176.600 0.075 0.000 1.049 306 K CA 1.457 57.721 56.287 -0.037 0.000 0.933 306 K CB -0.199 32.163 32.500 -0.229 0.000 0.717 306 K HN 0.397 nan 8.250 nan 0.000 0.442 307 V N -0.603 119.408 119.914 0.162 0.000 3.577 307 V HA 0.198 4.319 4.120 0.001 0.000 0.294 307 V C 0.069 176.345 176.094 0.303 0.000 1.317 307 V CA -0.337 62.122 62.300 0.264 0.000 1.169 307 V CB -0.485 31.601 31.823 0.437 0.000 1.011 307 V HN 0.008 nan 8.190 nan 0.000 0.426 308 L N 1.515 122.869 121.223 0.219 0.000 2.307 308 L HA 0.516 4.857 4.340 0.001 0.000 0.284 308 L C 0.392 177.337 176.870 0.125 0.000 1.023 308 L CA -0.493 54.465 54.840 0.197 0.000 0.810 308 L CB 1.320 43.488 42.059 0.183 0.000 1.231 308 L HN 0.120 nan 8.230 nan 0.000 0.423 309 K N 2.544 122.990 120.400 0.076 0.000 2.469 309 K HA -0.087 4.233 4.320 0.001 0.000 0.274 309 K C 0.717 177.339 176.600 0.037 0.000 0.983 309 K CA 0.314 56.617 56.287 0.027 0.000 0.974 309 K CB 0.726 33.212 32.500 -0.024 0.000 0.913 309 K HN 0.670 nan 8.250 nan 0.000 0.493 310 Q N 2.182 122.003 119.800 0.035 0.000 2.181 310 Q HA -0.206 4.134 4.340 0.001 0.000 0.205 310 Q C 0.785 176.809 176.000 0.040 0.000 0.980 310 Q CA 2.312 58.142 55.803 0.044 0.000 0.862 310 Q CB 0.053 28.812 28.738 0.035 0.000 0.905 310 Q HN 0.666 nan 8.270 nan 0.000 0.429 311 D N -1.485 118.917 120.400 0.003 0.000 2.340 311 D HA 0.158 4.799 4.640 0.001 0.000 0.217 311 D C 0.689 176.951 176.300 -0.063 0.000 1.081 311 D CA 0.372 54.360 54.000 -0.020 0.000 0.842 311 D CB -0.417 40.359 40.800 -0.040 0.000 0.934 311 D HN 0.242 nan 8.370 nan 0.000 0.511 312 G N -0.210 108.555 108.800 -0.058 0.000 2.543 312 G HA2 0.536 4.496 3.960 0.001 0.000 0.290 312 G HA3 0.536 4.496 3.960 0.001 0.000 0.290 312 G C -0.453 174.418 174.900 -0.049 0.000 1.310 312 G CA -0.764 44.244 45.100 -0.153 0.000 1.025 312 G HN 0.078 nan 8.290 nan 0.000 0.502 313 K N -1.114 119.244 120.400 -0.069 0.000 2.502 313 K HA 0.303 4.623 4.320 0.001 0.000 0.257 313 K C -1.970 174.626 176.600 -0.008 0.000 0.938 313 K CA -0.725 55.567 56.287 0.008 0.000 0.819 313 K CB 2.860 35.301 32.500 -0.098 0.000 1.333 313 K HN 0.548 nan 8.250 nan 0.000 0.434 314 Y N 2.156 122.355 120.300 -0.168 0.000 2.341 314 Y HA 0.524 5.074 4.550 0.001 0.000 0.337 314 Y C -1.455 174.304 175.900 -0.235 0.000 1.014 314 Y CA -0.687 57.353 58.100 -0.099 0.000 1.111 314 Y CB 0.724 39.208 38.460 0.040 0.000 1.194 314 Y HN 0.411 nan 8.280 nan 0.000 0.462 315 F N 3.094 122.929 119.950 -0.190 0.000 2.546 315 F HA 0.705 5.232 4.527 0.001 0.000 0.320 315 F C 0.138 175.737 175.800 -0.336 0.000 1.076 315 F CA -0.681 57.269 58.000 -0.084 0.000 0.928 315 F CB 2.385 41.406 39.000 0.036 0.000 1.189 315 F HN 0.470 nan 8.300 nan 0.000 0.465 316 T N 0.846 115.498 114.554 0.164 0.000 2.802 316 T HA 0.431 4.781 4.350 0.001 0.000 0.311 316 T C -1.691 173.114 174.700 0.175 0.000 1.405 316 T CA -0.818 61.341 62.100 0.099 0.000 1.016 316 T CB 1.343 70.243 68.868 0.054 0.000 1.352 316 T HN 0.613 nan 8.240 nan 0.000 0.498 317 Q N 1.425 121.246 119.800 0.034 0.000 2.293 317 Q HA 0.664 5.005 4.340 0.001 0.000 0.251 317 Q C 0.744 176.717 176.000 -0.045 0.000 0.930 317 Q CA -0.099 55.581 55.803 -0.204 0.000 0.893 317 Q CB 1.151 29.860 28.738 -0.047 0.000 1.215 317 Q HN 0.713 nan 8.270 nan 0.000 0.425 318 G N 1.696 110.417 108.800 -0.131 0.000 2.543 318 G HA2 0.216 4.176 3.960 0.001 0.000 0.221 318 G HA3 0.216 4.176 3.960 0.001 0.000 0.221 318 G C -0.244 174.452 174.900 -0.339 0.000 1.902 318 G CA 0.100 45.114 45.100 -0.143 0.000 0.838 318 G HN 0.636 nan 8.290 nan 0.000 0.650 319 N N -2.538 115.704 118.700 -0.763 0.000 3.179 319 N HA 0.090 4.831 4.740 0.001 0.000 0.250 319 N C -0.950 173.444 175.510 -1.860 0.000 1.507 319 N CA -0.491 51.844 53.050 -1.192 0.000 0.883 319 N CB 1.044 39.223 38.487 -0.514 0.000 1.435 319 N HN 0.415 nan 8.380 nan 0.000 0.532 320 C N 1.924 120.130 119.300 -1.824 0.000 2.437 320 C HA 0.046 4.506 4.460 0.001 0.000 0.399 320 C C 2.393 177.150 174.990 -0.388 0.000 1.478 320 C CA -0.142 58.392 59.018 -0.806 0.000 1.538 320 C CB -1.230 26.306 27.740 -0.340 0.000 2.506 320 C HN 0.357 nan 8.230 nan 0.000 0.603 321 V N 6.165 125.959 119.914 -0.200 0.000 2.439 321 V HA -0.212 3.908 4.120 0.001 0.000 0.253 321 V C 2.182 178.242 176.094 -0.057 0.000 1.074 321 V CA 2.481 64.726 62.300 -0.093 0.000 1.076 321 V CB -0.684 31.133 31.823 -0.009 0.000 0.664 321 V HN 0.884 nan 8.190 nan 0.000 0.461 322 N N -0.078 118.597 118.700 -0.041 0.000 2.459 322 N HA 0.018 4.758 4.740 0.001 0.000 0.181 322 N C 0.831 176.328 175.510 -0.022 0.000 1.046 322 N CA 0.649 53.690 53.050 -0.016 0.000 0.904 322 N CB -0.193 38.299 38.487 0.009 0.000 0.964 322 N HN 0.414 nan 8.380 nan 0.000 0.444 323 L N 1.977 123.168 121.223 -0.053 0.000 2.648 323 L HA 0.113 4.454 4.340 0.001 0.000 0.238 323 L C 1.509 178.368 176.870 -0.018 0.000 1.316 323 L CA -0.172 54.649 54.840 -0.031 0.000 1.241 323 L CB -0.348 41.682 42.059 -0.049 0.000 1.499 323 L HN 0.146 nan 8.230 nan 0.000 0.411 324 T N -3.417 111.132 114.554 -0.008 0.000 2.833 324 T HA -0.191 4.160 4.350 0.001 0.000 0.269 324 T C 1.342 176.040 174.700 -0.002 0.000 1.054 324 T CA 1.155 63.256 62.100 0.000 0.000 1.135 324 T CB 0.036 68.906 68.868 0.004 0.000 0.869 324 T HN 0.502 nan 8.240 nan 0.000 0.466 325 E N 1.574 121.771 120.200 -0.004 0.000 2.072 325 E HA 0.114 4.464 4.350 0.001 0.000 0.190 325 E C 2.687 179.259 176.600 -0.047 0.000 0.982 325 E CA 0.902 57.285 56.400 -0.027 0.000 0.803 325 E CB -0.347 29.344 29.700 -0.013 0.000 0.755 325 E HN 0.670 nan 8.360 nan 0.000 0.453 326 A N 1.239 124.079 122.820 0.033 0.000 1.969 326 A HA -0.123 4.198 4.320 0.001 0.000 0.218 326 A C 2.187 179.828 177.584 0.094 0.000 1.169 326 A CA 0.901 53.020 52.037 0.136 0.000 0.635 326 A CB -0.550 18.615 19.000 0.274 0.000 0.810 326 A HN 0.107 nan 8.150 nan 0.000 0.445 327 L N -0.892 120.369 121.223 0.063 0.000 2.017 327 L HA -0.164 4.177 4.340 0.001 0.000 0.208 327 L C 2.933 179.854 176.870 0.086 0.000 1.073 327 L CA 1.526 56.435 54.840 0.115 0.000 0.745 327 L CB -0.502 41.616 42.059 0.099 0.000 0.894 327 L HN 0.490 nan 8.230 nan 0.000 0.432 328 S N 0.154 115.851 115.700 -0.004 0.000 2.359 328 S HA -0.174 4.297 4.470 0.001 0.000 0.224 328 S C 2.016 176.494 174.600 -0.203 0.000 1.035 328 S CA 1.334 59.493 58.200 -0.067 0.000 1.018 328 S CB -0.257 62.901 63.200 -0.070 0.000 0.876 328 S HN 0.295 nan 8.310 nan 0.000 0.448 329 L N -0.190 120.804 121.223 -0.382 0.000 2.083 329 L HA -0.108 4.232 4.340 0.001 0.000 0.209 329 L C 2.423 178.899 176.870 -0.657 0.000 1.083 329 L CA 1.910 56.298 54.840 -0.753 0.000 0.752 329 L CB -0.785 40.369 42.059 -1.509 0.000 0.899 329 L HN 0.454 nan 8.230 nan 0.000 0.433 330 Y N 1.404 121.427 120.300 -0.462 0.000 2.097 330 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 330 Y C 2.454 178.189 175.900 -0.275 0.000 1.152 330 Y CA 1.910 59.938 58.100 -0.120 0.000 1.136 330 Y CB -0.176 38.286 38.460 0.003 0.000 0.975 330 Y HN 0.172 nan 8.280 nan 0.000 0.498 331 E N -0.150 119.852 120.200 -0.330 0.000 2.268 331 E HA -0.219 4.132 4.350 0.001 0.000 0.195 331 E C 2.074 178.438 176.600 -0.393 0.000 0.995 331 E CA 0.937 57.033 56.400 -0.506 0.000 0.836 331 E CB -0.134 29.413 29.700 -0.255 0.000 0.763 331 E HN 0.650 nan 8.360 nan 0.000 0.491 332 E N 0.810 120.828 120.200 -0.304 0.000 2.110 332 E HA -0.231 4.120 4.350 0.001 0.000 0.193 332 E C 1.777 178.225 176.600 -0.254 0.000 0.988 332 E CA 0.840 57.099 56.400 -0.236 0.000 0.804 332 E CB 0.199 29.762 29.700 -0.229 0.000 0.745 332 E HN 0.154 nan 8.360 nan 0.000 0.458 333 Q N 0.328 119.938 119.800 -0.316 0.000 2.226 333 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 333 Q C 2.389 178.189 176.000 -0.334 0.000 0.975 333 Q CA 0.768 56.405 55.803 -0.276 0.000 0.866 333 Q CB -0.239 28.369 28.738 -0.217 0.000 0.915 333 Q HN 0.429 nan 8.270 nan 0.000 0.440 334 L N -0.295 120.644 121.223 -0.473 0.000 2.131 334 L HA -0.097 4.243 4.340 0.001 0.000 0.210 334 L C 2.071 178.792 176.870 -0.248 0.000 1.092 334 L CA 1.166 55.753 54.840 -0.422 0.000 0.759 334 L CB -0.600 41.115 42.059 -0.573 0.000 0.903 334 L HN 0.234 nan 8.230 nan 0.000 0.435 335 G N -0.509 108.174 108.800 -0.196 0.000 2.848 335 G HA2 -0.076 3.885 3.960 0.001 0.000 0.208 335 G HA3 -0.076 3.885 3.960 0.001 0.000 0.208 335 G C 1.243 176.075 174.900 -0.114 0.000 1.152 335 G CA -0.168 44.856 45.100 -0.127 0.000 0.789 335 G HN 0.323 nan 8.290 nan 0.000 0.531 336 R N -0.244 120.181 120.500 -0.125 0.000 2.652 336 R HA 0.361 4.701 4.340 0.001 0.000 0.372 336 R C -0.202 176.059 176.300 -0.065 0.000 1.104 336 R CA -0.225 55.824 56.100 -0.085 0.000 1.072 336 R CB 0.357 30.613 30.300 -0.075 0.000 1.367 336 R HN 0.232 nan 8.270 nan 0.000 0.577 337 L N -0.493 120.682 121.223 -0.081 0.000 2.376 337 L HA 0.311 4.651 4.340 0.001 0.000 0.267 337 L C 1.368 178.230 176.870 -0.014 0.000 1.035 337 L CA -1.051 53.767 54.840 -0.036 0.000 0.800 337 L CB 0.245 42.256 42.059 -0.079 0.000 1.290 337 L HN 0.128 nan 8.230 nan 0.000 0.462 338 Y N 0.098 120.366 120.300 -0.053 0.000 2.497 338 Y HA 0.051 4.602 4.550 0.001 0.000 0.292 338 Y C 0.686 176.566 175.900 -0.034 0.000 1.137 338 Y CA -0.730 57.349 58.100 -0.035 0.000 1.285 338 Y CB -0.353 38.093 38.460 -0.023 0.000 0.991 338 Y HN 0.530 nan 8.280 nan 0.000 0.556 339 C N -0.547 118.322 119.300 -0.719 0.000 2.898 339 C HA 0.712 5.173 4.460 0.001 0.000 0.304 339 C C -2.902 171.876 174.990 -0.352 0.000 1.237 339 C CA -2.722 55.906 59.018 -0.650 0.000 1.529 339 C CB 1.485 28.618 27.740 -1.012 0.000 2.021 339 C HN 0.135 nan 8.230 nan 0.000 0.474 340 P HA 0.388 nan 4.420 nan 0.000 0.271 340 P C -0.158 177.031 177.300 -0.186 0.000 1.216 340 P CA 0.210 63.205 63.100 -0.175 0.000 0.771 340 P CB 0.714 32.340 31.700 -0.125 0.000 0.864 341 V N -0.285 119.517 119.914 -0.187 0.000 3.074 341 V HA 0.668 4.789 4.120 0.001 0.000 0.314 341 V C -0.468 175.449 176.094 -0.296 0.000 1.117 341 V CA -0.963 61.192 62.300 -0.242 0.000 1.014 341 V CB 2.322 34.010 31.823 -0.225 0.000 1.057 341 V HN 0.411 nan 8.190 nan 0.000 0.438 342 E N 1.124 120.960 120.200 -0.606 0.000 2.299 342 E HA 0.808 5.159 4.350 0.001 0.000 0.265 342 E C -1.569 174.418 176.600 -1.020 0.000 0.911 342 E CA -0.541 55.384 56.400 -0.792 0.000 0.789 342 E CB 2.743 31.875 29.700 -0.948 0.000 1.246 342 E HN 0.792 nan 8.360 nan 0.000 0.427 343 F N -1.218 118.248 119.950 -0.807 0.000 2.668 343 F HA 0.705 5.233 4.527 0.001 0.000 0.309 343 F C -0.946 174.845 175.800 -0.014 0.000 1.117 343 F CA -0.874 56.871 58.000 -0.426 0.000 0.951 343 F CB 1.272 40.239 39.000 -0.056 0.000 1.323 343 F HN 0.372 nan 8.300 nan 0.000 0.451 344 S N 0.718 116.681 115.700 0.438 0.000 2.632 344 S HA 0.873 5.343 4.470 0.001 0.000 0.289 344 S C -1.551 173.304 174.600 0.425 0.000 1.115 344 S CA -1.041 57.376 58.200 0.360 0.000 0.889 344 S CB 2.410 65.852 63.200 0.403 0.000 1.116 344 S HN 1.024 nan 8.310 nan 0.000 0.486 345 K N 0.116 120.650 120.400 0.222 0.000 2.443 345 K HA 0.710 5.031 4.320 0.001 0.000 0.251 345 K C -1.427 175.205 176.600 0.053 0.000 0.972 345 K CA -0.808 55.500 56.287 0.035 0.000 0.833 345 K CB 2.225 34.565 32.500 -0.267 0.000 1.317 345 K HN 0.733 nan 8.250 nan 0.000 0.441 346 E N 2.039 122.267 120.200 0.047 0.000 2.290 346 E HA 0.320 4.670 4.350 0.001 0.000 0.274 346 E C -1.310 175.353 176.600 0.106 0.000 0.889 346 E CA -0.763 55.681 56.400 0.075 0.000 0.760 346 E CB 1.863 31.611 29.700 0.081 0.000 1.206 346 E HN 0.550 nan 8.360 nan 0.000 0.419 347 I N 3.564 124.186 120.570 0.087 0.000 2.365 347 I HA 0.321 4.491 4.170 0.001 0.000 0.291 347 I C -0.478 175.717 176.117 0.131 0.000 1.004 347 I CA -0.676 60.698 61.300 0.123 0.000 1.311 347 I CB 1.427 39.475 38.000 0.080 0.000 1.401 347 I HN 0.185 nan 8.210 nan 0.000 0.491 348 V N 5.551 125.596 119.914 0.219 0.000 2.789 348 V HA 0.240 4.361 4.120 0.001 0.000 0.311 348 V C -0.691 175.514 176.094 0.184 0.000 1.073 348 V CA -0.745 61.638 62.300 0.137 0.000 0.921 348 V CB 2.170 34.001 31.823 0.014 0.000 1.009 348 V HN 0.870 nan 8.190 nan 0.000 0.426 349 C N 5.911 125.261 119.300 0.083 0.000 2.223 349 C HA 0.681 5.141 4.460 0.001 0.000 0.324 349 C C -0.007 174.983 174.990 -0.001 0.000 1.196 349 C CA -0.290 58.775 59.018 0.079 0.000 1.628 349 C CB -0.541 27.234 27.740 0.058 0.000 2.229 349 C HN 0.675 nan 8.230 nan 0.000 0.486 350 V N 10.554 130.438 119.914 -0.049 0.000 2.364 350 V HA 0.256 4.376 4.120 0.001 0.000 0.272 350 V C -1.209 174.742 176.094 -0.237 0.000 1.036 350 V CA -1.048 61.096 62.300 -0.260 0.000 0.880 350 V CB 1.367 32.735 31.823 -0.758 0.000 0.991 350 V HN 0.716 nan 8.190 nan 0.000 0.460 351 P HA -0.254 nan 4.420 nan 0.000 0.218 351 P C 1.806 178.844 177.300 -0.437 0.000 1.165 351 P CA 2.175 65.216 63.100 -0.098 0.000 0.922 351 P CB 0.130 31.864 31.700 0.057 0.000 0.794 352 S N -3.044 112.228 115.700 -0.713 0.000 2.561 352 S HA -0.088 4.383 4.470 0.001 0.000 0.225 352 S C 1.887 176.399 174.600 -0.148 0.000 0.977 352 S CA 0.334 57.947 58.200 -0.979 0.000 0.926 352 S CB -1.425 61.370 63.200 -0.674 0.000 0.769 352 S HN 0.251 nan 8.310 nan 0.000 0.533 353 Y N 1.165 121.320 120.300 -0.242 0.000 2.337 353 Y HA 0.189 4.740 4.550 0.001 0.000 0.293 353 Y C 1.137 177.042 175.900 0.009 0.000 1.123 353 Y CA 0.285 58.317 58.100 -0.113 0.000 1.201 353 Y CB -0.127 38.259 38.460 -0.123 0.000 1.011 353 Y HN 0.142 nan 8.280 nan 0.000 0.545 354 L N 1.027 122.338 121.223 0.147 0.000 4.232 354 L HA -0.291 4.050 4.340 0.001 0.000 0.415 354 L C -0.468 176.489 176.870 0.145 0.000 1.168 354 L CA 0.840 55.733 54.840 0.089 0.000 0.966 354 L CB -2.340 39.710 42.059 -0.015 0.000 2.052 354 L HN 0.428 nan 8.230 nan 0.000 0.887 355 E N -1.051 119.288 120.200 0.232 0.000 2.390 355 E HA 0.675 5.025 4.350 0.001 0.000 0.280 355 E C -0.684 176.125 176.600 0.349 0.000 0.992 355 E CA -1.182 55.372 56.400 0.257 0.000 0.790 355 E CB 1.542 31.408 29.700 0.277 0.000 1.248 355 E HN 0.101 nan 8.360 nan 0.000 0.447 356 L N 1.326 122.715 121.223 0.276 0.000 2.417 356 L HA 0.370 4.711 4.340 0.001 0.000 0.268 356 L C -0.201 176.918 176.870 0.415 0.000 1.158 356 L CA -0.293 54.728 54.840 0.301 0.000 0.819 356 L CB 0.562 42.730 42.059 0.181 0.000 1.112 356 L HN 0.406 nan 8.230 nan 0.000 0.458 357 W N 2.432 123.850 121.300 0.197 0.000 2.819 357 W HA 0.535 5.195 4.660 0.001 0.000 0.337 357 W C -1.384 175.219 176.519 0.140 0.000 1.077 357 W CA -0.683 56.766 57.345 0.173 0.000 1.226 357 W CB 2.065 31.710 29.460 0.307 0.000 1.419 357 W HN 0.062 nan 8.180 nan 0.000 0.502 358 V N 5.354 125.153 119.914 -0.192 0.000 2.439 358 V HA 0.379 4.499 4.120 0.001 0.000 0.282 358 V C -0.479 175.508 176.094 -0.178 0.000 1.039 358 V CA -0.176 62.040 62.300 -0.140 0.000 0.913 358 V CB 1.056 32.694 31.823 -0.309 0.000 0.983 358 V HN 0.299 nan 8.190 nan 0.000 0.460 359 F N 3.244 123.145 119.950 -0.081 0.000 2.532 359 F HA 0.619 5.146 4.527 0.001 0.000 0.321 359 F C -0.461 175.322 175.800 -0.028 0.000 1.089 359 F CA -0.670 57.342 58.000 0.020 0.000 0.926 359 F CB 1.799 40.819 39.000 0.034 0.000 1.168 359 F HN 0.329 nan 8.300 nan 0.000 0.459 360 Y N 0.535 121.040 120.300 0.342 0.000 2.409 360 Y HA 0.521 5.072 4.550 0.001 0.000 0.339 360 Y C 0.046 176.225 175.900 0.466 0.000 1.033 360 Y CA -0.702 57.624 58.100 0.377 0.000 1.094 360 Y CB 2.270 40.930 38.460 0.332 0.000 1.210 360 Y HN 0.408 nan 8.280 nan 0.000 0.456 361 T N 3.347 118.303 114.554 0.671 0.000 2.812 361 T HA 0.629 4.980 4.350 0.001 0.000 0.282 361 T C -1.006 174.069 174.700 0.624 0.000 0.990 361 T CA -0.646 61.817 62.100 0.605 0.000 0.960 361 T CB 0.977 70.231 68.868 0.643 0.000 0.948 361 T HN 0.297 nan 8.240 nan 0.000 0.438 362 V N 3.890 124.103 119.914 0.499 0.000 2.735 362 V HA 0.847 4.968 4.120 0.001 0.000 0.310 362 V C -1.109 175.203 176.094 0.364 0.000 1.061 362 V CA -1.004 61.492 62.300 0.327 0.000 0.913 362 V CB 1.687 33.643 31.823 0.222 0.000 1.005 362 V HN 1.039 nan 8.190 nan 0.000 0.428 363 W N 2.207 123.559 121.300 0.088 0.000 3.137 363 W HA 0.761 5.421 4.660 0.001 0.000 0.324 363 W C -1.199 175.328 176.519 0.014 0.000 1.253 363 W CA -1.231 56.135 57.345 0.034 0.000 1.183 363 W CB 1.015 30.489 29.460 0.024 0.000 1.424 363 W HN 0.344 nan 8.180 nan 0.000 0.566 364 K N 2.505 122.993 120.400 0.146 0.000 2.270 364 K HA 0.168 4.488 4.320 0.001 0.000 0.276 364 K C 0.117 176.761 176.600 0.075 0.000 1.023 364 K CA -0.728 55.569 56.287 0.017 0.000 0.955 364 K CB 1.066 33.578 32.500 0.021 0.000 0.975 364 K HN 0.398 nan 8.250 nan 0.000 0.471 365 K N 1.864 122.247 120.400 -0.029 0.000 2.326 365 K HA 0.135 4.455 4.320 0.001 0.000 0.275 365 K C -0.087 176.535 176.600 0.036 0.000 1.018 365 K CA -0.262 56.033 56.287 0.014 0.000 0.962 365 K CB 0.762 33.234 32.500 -0.047 0.000 0.953 365 K HN 0.720 nan 8.250 nan 0.000 0.475 366 A N 3.664 126.522 122.820 0.063 0.000 2.433 366 A HA 0.125 4.446 4.320 0.001 0.000 0.250 366 A C 0.028 177.620 177.584 0.014 0.000 1.113 366 A CA 0.471 52.533 52.037 0.042 0.000 0.794 366 A CB 0.003 19.030 19.000 0.045 0.000 1.067 366 A HN 1.020 nan 8.150 nan 0.000 0.510 367 K N 0.000 120.407 120.400 0.011 0.000 2.780 367 K HA 0.000 4.320 4.320 0.001 0.000 0.191 367 K CA 0.000 56.289 56.287 0.004 0.000 0.838 367 K CB 0.000 32.502 32.500 0.003 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543