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_C DATA FIRST_RESID 5 DATA SEQUENCE GSRHSTLDFM LXXXXDGETI LKGLQSIFQE QGMAESVHTW QDHGYLATYT DATA SEQUENCE NKNGSFANLR IYPHGLVLLD LQSYDXXXQG KEEIDSILNK VEERMKELSQ DATA SEQUENCE XXXGRVKRLP PIVRGGAIDR YWPTADGRLV EYDIDEVVYD EDSPYQNIKI DATA SEQUENCE LHSKQFGNIL ILSGDVNLAE SDLAYTRAIM GSGKEDYTGK DVLILGGGDG DATA SEQUENCE GILCEIVKLK PKMVTMVEID QMVIDGCKKY MRKXXXXXLD NLKGDCYQVL DATA SEQUENCE IEDCIPVLKR YAKEGREFDY VINDLTAVPI STSPXXXSTW EFLRLILDLS DATA SEQUENCE MKVLKQDGKY FTQGNCVNLT EALSLYEEQL GRLYCPVEFS KEIVCVPSYL DATA SEQUENCE ELWVFYTVWK KAKP 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 0.000 174.880 174.900 -0.033 0.000 0.946 5 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 6 S N -0.830 114.865 115.700 -0.007 0.000 2.647 6 S HA 0.620 5.090 4.470 0.001 0.000 0.300 6 S C -0.274 174.354 174.600 0.046 0.000 1.129 6 S CA -0.618 57.591 58.200 0.016 0.000 1.029 6 S CB 1.380 64.593 63.200 0.021 0.000 1.007 6 S HN 0.816 nan 8.310 nan 0.000 0.484 7 R N 3.861 124.391 120.500 0.050 0.000 2.248 7 R HA 0.207 4.547 4.340 0.001 0.000 0.328 7 R C -0.626 175.700 176.300 0.042 0.000 1.067 7 R CA -0.334 55.798 56.100 0.053 0.000 0.924 7 R CB 0.286 30.611 30.300 0.042 0.000 1.013 7 R HN 0.757 nan 8.270 nan 0.000 0.454 8 H N 3.100 122.149 119.070 -0.034 0.000 2.597 8 H HA 0.259 4.815 4.556 0.001 0.000 0.303 8 H C -1.150 174.151 175.328 -0.046 0.000 1.057 8 H CA -0.241 55.771 56.048 -0.060 0.000 1.261 8 H CB 1.044 30.765 29.762 -0.068 0.000 1.397 8 H HN 0.570 nan 8.280 nan 0.000 0.461 9 S N 3.696 119.164 115.700 -0.386 0.000 2.475 9 S HA 0.335 4.806 4.470 0.001 0.000 0.298 9 S C 0.063 174.511 174.600 -0.254 0.000 1.119 9 S CA -0.749 57.327 58.200 -0.207 0.000 1.085 9 S CB 1.636 64.757 63.200 -0.132 0.000 1.028 9 S HN 0.778 nan 8.310 nan 0.000 0.489 10 T N 0.638 115.143 114.554 -0.081 0.000 2.908 10 T HA 0.781 5.131 4.350 0.001 0.000 0.290 10 T C -0.765 173.917 174.700 -0.030 0.000 1.034 10 T CA -0.841 61.243 62.100 -0.026 0.000 1.010 10 T CB 0.935 69.840 68.868 0.062 0.000 1.068 10 T HN 0.486 nan 8.240 nan 0.000 0.481 11 L N 1.693 122.903 121.223 -0.022 0.000 2.464 11 L HA 0.511 4.851 4.340 0.001 0.000 0.266 11 L C -1.719 175.077 176.870 -0.123 0.000 0.965 11 L CA -0.766 54.010 54.840 -0.108 0.000 0.833 11 L CB 2.191 44.212 42.059 -0.063 0.000 1.296 11 L HN 0.810 nan 8.230 nan 0.000 0.405 12 D N 3.854 124.089 120.400 -0.275 0.000 2.649 12 D HA 0.476 5.117 4.640 0.001 0.000 0.249 12 D C -1.104 174.941 176.300 -0.426 0.000 1.112 12 D CA 0.078 53.972 54.000 -0.176 0.000 0.850 12 D CB 1.971 42.736 40.800 -0.059 0.000 1.399 12 D HN 0.073 nan 8.370 nan 0.000 0.503 13 F N 1.116 121.114 119.950 0.080 0.000 2.444 13 F HA 0.437 4.965 4.527 0.001 0.000 0.342 13 F C 0.087 175.931 175.800 0.073 0.000 1.121 13 F CA -0.974 57.068 58.000 0.070 0.000 0.997 13 F CB 1.303 40.349 39.000 0.077 0.000 1.130 13 F HN -0.047 nan 8.300 nan 0.000 0.454 14 M N 5.227 124.944 119.600 0.195 0.000 2.066 14 M HA 0.455 4.936 4.480 0.001 0.000 0.340 14 M C -0.672 175.709 176.300 0.134 0.000 1.053 14 M CA 0.050 55.427 55.300 0.128 0.000 0.983 14 M CB 0.850 33.484 32.600 0.056 0.000 1.520 14 M HN 0.438 nan 8.290 nan 0.000 0.428 21 G N 2.293 111.171 108.800 0.129 0.000 2.459 21 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 21 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 21 G C 1.109 176.054 174.900 0.075 0.000 1.183 21 G CA 1.035 46.238 45.100 0.172 0.000 0.776 21 G HN 0.590 nan 8.290 nan 0.000 0.552 22 E N -0.291 119.966 120.200 0.094 0.000 2.097 22 E HA -0.160 4.191 4.350 0.001 0.000 0.196 22 E C 2.639 179.185 176.600 -0.090 0.000 1.000 22 E CA 1.571 57.910 56.400 -0.102 0.000 0.804 22 E CB -0.118 29.608 29.700 0.044 0.000 0.740 22 E HN 0.405 nan 8.360 nan 0.000 0.454 23 T N 0.837 115.378 114.554 -0.022 0.000 2.746 23 T HA -0.144 4.206 4.350 0.001 0.000 0.267 23 T C 1.874 176.553 174.700 -0.034 0.000 1.039 23 T CA 1.236 63.322 62.100 -0.022 0.000 1.142 23 T CB -0.163 68.703 68.868 -0.003 0.000 0.866 23 T HN 0.158 nan 8.240 nan 0.000 0.444 24 I N 0.471 121.025 120.570 -0.027 0.000 2.179 24 I HA -0.127 4.044 4.170 0.001 0.000 0.242 24 I C 2.263 178.360 176.117 -0.034 0.000 1.088 24 I CA 0.709 61.989 61.300 -0.033 0.000 1.357 24 I CB -0.348 37.642 38.000 -0.016 0.000 1.051 24 I HN 0.146 nan 8.210 nan 0.000 0.409 25 L N 1.082 122.260 121.223 -0.074 0.000 1.971 25 L HA -0.273 4.067 4.340 0.001 0.000 0.215 25 L C 2.458 179.300 176.870 -0.046 0.000 1.072 25 L CA 2.010 56.792 54.840 -0.097 0.000 0.758 25 L CB -0.696 41.170 42.059 -0.322 0.000 0.889 25 L HN 0.101 nan 8.230 nan 0.000 0.433 26 K N -0.733 119.625 120.400 -0.071 0.000 2.063 26 K HA -0.142 4.179 4.320 0.001 0.000 0.208 26 K C 1.935 178.529 176.600 -0.010 0.000 1.048 26 K CA 1.362 57.629 56.287 -0.033 0.000 0.928 26 K CB -0.807 31.670 32.500 -0.039 0.000 0.713 26 K HN 0.604 nan 8.250 nan 0.000 0.442 27 G N 0.766 109.554 108.800 -0.020 0.000 2.471 27 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 27 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 27 G C 1.356 176.245 174.900 -0.018 0.000 1.125 27 G CA 0.402 45.488 45.100 -0.023 0.000 0.775 27 G HN 0.114 nan 8.290 nan 0.000 0.548 28 L N -1.221 120.012 121.223 0.017 0.000 2.537 28 L HA 0.145 4.485 4.340 0.001 0.000 0.224 28 L C 2.793 179.742 176.870 0.132 0.000 1.065 28 L CA 0.070 54.940 54.840 0.050 0.000 0.860 28 L CB -0.232 41.897 42.059 0.116 0.000 1.086 28 L HN 0.152 nan 8.230 nan 0.000 0.482 29 Q N 0.489 120.391 119.800 0.171 0.000 2.156 29 Q HA -0.256 4.084 4.340 0.001 0.000 0.211 29 Q C 2.305 178.398 176.000 0.155 0.000 0.995 29 Q CA 2.334 58.279 55.803 0.236 0.000 0.877 29 Q CB -0.217 28.624 28.738 0.172 0.000 0.920 29 Q HN 0.568 nan 8.270 nan 0.000 0.416 30 S N 0.785 116.516 115.700 0.052 0.000 2.370 30 S HA -0.175 4.295 4.470 0.001 0.000 0.226 30 S C 1.926 176.482 174.600 -0.074 0.000 1.033 30 S CA 1.192 59.392 58.200 -0.001 0.000 1.011 30 S CB -0.518 62.670 63.200 -0.020 0.000 0.852 30 S HN 0.294 nan 8.310 nan 0.000 0.457 31 I N 0.761 121.219 120.570 -0.187 0.000 2.194 31 I HA -0.230 3.940 4.170 0.001 0.000 0.246 31 I C 2.140 177.990 176.117 -0.444 0.000 1.093 31 I CA 1.659 62.731 61.300 -0.380 0.000 1.355 31 I CB -0.489 37.136 38.000 -0.624 0.000 1.046 31 I HN 0.191 nan 8.210 nan 0.000 0.413 32 F N 0.294 120.096 119.950 -0.246 0.000 2.163 32 F HA -0.157 4.370 4.527 0.001 0.000 0.297 32 F C 2.693 178.416 175.800 -0.129 0.000 1.094 32 F CA 0.763 58.580 58.000 -0.304 0.000 1.290 32 F CB -0.803 37.702 39.000 -0.826 0.000 1.017 32 F HN 0.007 nan 8.300 nan 0.000 0.483 33 Q N 1.128 120.987 119.800 0.098 0.000 2.030 33 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 33 Q C 1.649 177.672 176.000 0.039 0.000 0.986 33 Q CA 1.815 57.672 55.803 0.090 0.000 0.843 33 Q CB -1.221 27.568 28.738 0.085 0.000 0.904 33 Q HN 0.635 nan 8.270 nan 0.000 0.420 34 E N 0.614 120.813 120.200 -0.002 0.000 2.382 34 E HA -0.075 4.276 4.350 0.001 0.000 0.190 34 E C 0.553 177.137 176.600 -0.028 0.000 1.125 34 E CA 0.145 56.535 56.400 -0.017 0.000 0.929 34 E CB 0.083 29.765 29.700 -0.030 0.000 1.053 34 E HN 0.258 nan 8.360 nan 0.000 0.475 35 Q N -0.113 119.678 119.800 -0.015 0.000 2.217 35 Q HA 0.139 4.479 4.340 0.001 0.000 0.217 35 Q C 0.935 176.953 176.000 0.031 0.000 0.844 35 Q CA 0.526 56.327 55.803 -0.004 0.000 0.957 35 Q CB 1.494 30.224 28.738 -0.013 0.000 1.127 35 Q HN 0.556 nan 8.270 nan 0.000 0.503 36 G N 1.624 110.451 108.800 0.045 0.000 2.132 36 G HA2 -0.251 3.709 3.960 0.001 0.000 0.228 36 G HA3 -0.251 3.709 3.960 0.001 0.000 0.228 36 G C 0.061 175.012 174.900 0.085 0.000 1.000 36 G CA 0.093 45.226 45.100 0.055 0.000 0.693 36 G HN 0.192 nan 8.290 nan 0.000 0.515 37 M N 0.729 120.404 119.600 0.125 0.000 2.277 37 M HA 0.629 5.110 4.480 0.001 0.000 0.350 37 M C 0.710 177.131 176.300 0.203 0.000 1.180 37 M CA -0.129 55.277 55.300 0.178 0.000 1.103 37 M CB 1.706 34.454 32.600 0.246 0.000 1.577 37 M HN 0.444 nan 8.290 nan 0.000 0.459 38 A N 2.608 125.529 122.820 0.168 0.000 2.366 38 A HA 0.312 4.633 4.320 0.001 0.000 0.272 38 A C -0.400 177.257 177.584 0.122 0.000 1.135 38 A CA -0.360 51.751 52.037 0.122 0.000 0.804 38 A CB 0.280 19.320 19.000 0.066 0.000 1.064 38 A HN 0.834 nan 8.150 nan 0.000 0.499 39 E N 1.783 122.021 120.200 0.065 0.000 2.171 39 E HA 0.468 4.818 4.350 0.001 0.000 0.271 39 E C -0.981 175.513 176.600 -0.176 0.000 0.916 39 E CA -0.274 56.042 56.400 -0.140 0.000 0.774 39 E CB 1.161 30.857 29.700 -0.007 0.000 1.128 39 E HN 0.529 nan 8.360 nan 0.000 0.403 40 S N 3.555 119.088 115.700 -0.279 0.000 2.519 40 S HA 0.429 4.899 4.470 0.001 0.000 0.309 40 S C -1.128 173.342 174.600 -0.216 0.000 1.100 40 S CA -0.633 57.455 58.200 -0.187 0.000 1.059 40 S CB 1.173 64.288 63.200 -0.142 0.000 1.008 40 S HN 0.322 nan 8.310 nan 0.000 0.478 41 V N 5.427 125.259 119.914 -0.137 0.000 2.370 41 V HA 0.389 4.509 4.120 0.001 0.000 0.283 41 V C -0.331 175.733 176.094 -0.051 0.000 1.023 41 V CA -0.726 61.520 62.300 -0.089 0.000 0.857 41 V CB 1.065 32.855 31.823 -0.055 0.000 0.985 41 V HN 0.965 nan 8.190 nan 0.000 0.443 42 H N 3.119 122.099 119.070 -0.150 0.000 2.488 42 H HA 0.635 5.191 4.556 0.001 0.000 0.322 42 H C 0.145 175.325 175.328 -0.247 0.000 1.078 42 H CA -0.006 55.871 56.048 -0.285 0.000 1.260 42 H CB 1.409 30.883 29.762 -0.481 0.000 1.425 42 H HN 0.787 nan 8.280 nan 0.000 0.471 43 T N 2.689 116.801 114.554 -0.738 0.000 2.885 43 T HA 0.332 4.682 4.350 0.001 0.000 0.285 43 T C -0.693 173.589 174.700 -0.696 0.000 1.019 43 T CA -0.897 60.902 62.100 -0.500 0.000 1.010 43 T CB 0.860 69.586 68.868 -0.237 0.000 1.022 43 T HN 0.497 nan 8.240 nan 0.000 0.466 44 W N 1.502 122.608 121.300 -0.323 0.000 2.578 44 W HA 0.334 4.994 4.660 0.001 0.000 0.353 44 W C 1.486 177.897 176.519 -0.180 0.000 1.088 44 W CA -0.818 56.440 57.345 -0.146 0.000 1.235 44 W CB 2.197 31.678 29.460 0.034 0.000 1.362 44 W HN 0.898 nan 8.180 nan 0.000 0.592 45 Q N 0.251 120.136 119.800 0.142 0.000 2.079 45 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 45 Q C 0.471 176.451 176.000 -0.034 0.000 0.974 45 Q CA 1.849 57.665 55.803 0.022 0.000 0.840 45 Q CB 0.290 29.049 28.738 0.036 0.000 0.898 45 Q HN 0.389 nan 8.270 nan 0.000 0.430 46 D N -2.116 118.247 120.400 -0.062 0.000 2.479 46 D HA 0.054 4.694 4.640 0.001 0.000 0.221 46 D C 0.333 176.362 176.300 -0.452 0.000 1.104 46 D CA 0.352 54.175 54.000 -0.295 0.000 0.849 46 D CB 0.496 40.990 40.800 -0.510 0.000 1.072 46 D HN 0.295 nan 8.370 nan 0.000 0.502 47 H N -0.559 118.462 119.070 -0.083 0.000 2.528 47 H HA 0.462 5.019 4.556 0.001 0.000 0.282 47 H C 1.292 176.431 175.328 -0.315 0.000 1.097 47 H CA 0.411 56.278 56.048 -0.301 0.000 1.121 47 H CB 1.085 30.429 29.762 -0.697 0.000 1.590 47 H HN 0.101 nan 8.280 nan 0.000 0.553 48 G N 1.151 109.881 108.800 -0.117 0.000 2.496 48 G HA2 -0.256 3.704 3.960 0.001 0.000 0.243 48 G HA3 -0.256 3.704 3.960 0.001 0.000 0.243 48 G C -1.188 173.599 174.900 -0.189 0.000 1.176 48 G CA -0.454 44.521 45.100 -0.208 0.000 0.940 48 G HN 0.316 nan 8.290 nan 0.000 0.573 49 Y N -1.092 119.351 120.300 0.237 0.000 2.492 49 Y HA 0.691 5.241 4.550 0.001 0.000 0.346 49 Y C -0.105 175.977 175.900 0.302 0.000 0.997 49 Y CA -0.811 57.446 58.100 0.261 0.000 1.025 49 Y CB 2.143 40.667 38.460 0.106 0.000 1.263 49 Y HN 0.702 nan 8.280 nan 0.000 0.454 50 L N 2.957 124.455 121.223 0.458 0.000 2.319 50 L HA 0.908 5.248 4.340 0.001 0.000 0.281 50 L C -0.853 176.076 176.870 0.098 0.000 1.005 50 L CA -0.739 54.265 54.840 0.272 0.000 0.828 50 L CB 0.966 43.197 42.059 0.288 0.000 1.227 50 L HN 0.693 nan 8.230 nan 0.000 0.415 51 A N 3.443 126.270 122.820 0.012 0.000 2.271 51 A HA 0.782 5.102 4.320 0.001 0.000 0.317 51 A C -0.291 177.070 177.584 -0.371 0.000 1.245 51 A CA -0.374 51.526 52.037 -0.229 0.000 0.857 51 A CB 0.508 19.368 19.000 -0.233 0.000 1.175 51 A HN 0.694 nan 8.150 nan 0.000 0.512 52 T N 2.464 116.736 114.554 -0.469 0.000 2.797 52 T HA 0.583 4.934 4.350 0.001 0.000 0.279 52 T C -1.288 173.079 174.700 -0.556 0.000 0.991 52 T CA 0.169 62.073 62.100 -0.327 0.000 0.979 52 T CB 0.413 69.202 68.868 -0.132 0.000 0.943 52 T HN 0.416 nan 8.240 nan 0.000 0.444 53 Y N 1.526 121.801 120.300 -0.042 0.000 2.361 53 Y HA 0.524 5.074 4.550 0.001 0.000 0.337 53 Y C 0.781 176.732 175.900 0.084 0.000 0.965 53 Y CA -1.056 57.020 58.100 -0.040 0.000 1.091 53 Y CB 1.813 40.156 38.460 -0.195 0.000 1.182 53 Y HN 0.658 nan 8.280 nan 0.000 0.450 54 T N 0.025 114.708 114.554 0.215 0.000 2.856 54 T HA 0.475 4.825 4.350 0.001 0.000 0.283 54 T C -0.790 174.015 174.700 0.174 0.000 1.008 54 T CA -0.904 61.312 62.100 0.194 0.000 0.997 54 T CB 1.885 70.818 68.868 0.107 0.000 0.992 54 T HN 0.535 nan 8.240 nan 0.000 0.454 55 N N 0.818 119.618 118.700 0.168 0.000 2.384 55 N HA 0.238 4.978 4.740 0.001 0.000 0.301 55 N C 1.075 176.640 175.510 0.091 0.000 1.133 55 N CA -0.876 52.249 53.050 0.124 0.000 0.853 55 N CB 2.212 40.773 38.487 0.122 0.000 1.241 55 N HN 0.918 nan 8.380 nan 0.000 0.502 56 K N 1.133 121.568 120.400 0.060 0.000 2.283 56 K HA -0.126 4.195 4.320 0.001 0.000 0.202 56 K C 0.744 177.350 176.600 0.010 0.000 1.048 56 K CA 1.350 57.657 56.287 0.033 0.000 0.948 56 K CB -0.200 32.312 32.500 0.019 0.000 0.742 56 K HN 0.471 nan 8.250 nan 0.000 0.458 57 N N 0.671 119.379 118.700 0.013 0.000 2.571 57 N HA -0.011 4.730 4.740 0.001 0.000 0.189 57 N C 1.094 176.590 175.510 -0.022 0.000 1.154 57 N CA 0.986 54.016 53.050 -0.032 0.000 0.907 57 N CB 0.244 38.721 38.487 -0.017 0.000 0.977 57 N HN 0.500 nan 8.380 nan 0.000 0.449 58 G N -0.911 107.933 108.800 0.074 0.000 2.175 58 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 58 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 58 G C 0.048 175.119 174.900 0.285 0.000 0.982 58 G CA 0.346 45.561 45.100 0.192 0.000 0.641 58 G HN 0.892 nan 8.290 nan 0.000 0.527 59 S N -0.003 115.835 115.700 0.230 0.000 2.632 59 S HA 0.862 5.332 4.470 0.001 0.000 0.271 59 S C -0.077 174.720 174.600 0.328 0.000 1.260 59 S CA 0.119 58.467 58.200 0.245 0.000 1.010 59 S CB 1.641 64.927 63.200 0.144 0.000 0.965 59 S HN 1.678 nan 8.310 nan 0.000 0.534 60 F N -1.042 118.967 119.950 0.098 0.000 2.692 60 F HA 0.940 5.467 4.527 0.001 0.000 0.320 60 F C -0.802 175.058 175.800 0.101 0.000 1.123 60 F CA -1.269 56.789 58.000 0.098 0.000 0.961 60 F CB 1.091 40.136 39.000 0.076 0.000 1.383 60 F HN 0.861 nan 8.300 nan 0.000 0.483 61 A N 1.479 124.379 122.820 0.133 0.000 2.486 61 A HA 0.702 5.023 4.320 0.001 0.000 0.300 61 A C -1.993 175.688 177.584 0.162 0.000 1.048 61 A CA -0.940 51.109 52.037 0.021 0.000 0.696 61 A CB 1.446 20.504 19.000 0.096 0.000 1.278 61 A HN 0.886 nan 8.150 nan 0.000 0.405 62 N N 0.189 118.950 118.700 0.102 0.000 2.342 62 N HA 0.574 5.315 4.740 0.001 0.000 0.293 62 N C -1.349 174.232 175.510 0.119 0.000 1.026 62 N CA -0.464 52.667 53.050 0.135 0.000 0.857 62 N CB 2.277 40.874 38.487 0.184 0.000 1.256 62 N HN 0.503 nan 8.380 nan 0.000 0.484 63 L N 2.393 123.686 121.223 0.115 0.000 2.342 63 L HA 0.531 4.871 4.340 0.001 0.000 0.276 63 L C -0.959 175.999 176.870 0.147 0.000 0.997 63 L CA -0.613 54.319 54.840 0.153 0.000 0.838 63 L CB 0.772 42.939 42.059 0.180 0.000 1.224 63 L HN 0.465 nan 8.230 nan 0.000 0.416 64 R N 5.321 125.913 120.500 0.153 0.000 2.310 64 R HA 0.668 5.008 4.340 0.001 0.000 0.324 64 R C -1.543 174.809 176.300 0.086 0.000 0.955 64 R CA -0.276 55.877 56.100 0.088 0.000 0.830 64 R CB 0.695 31.014 30.300 0.033 0.000 1.154 64 R HN 0.713 nan 8.270 nan 0.000 0.458 65 I N 6.048 126.662 120.570 0.073 0.000 2.382 65 I HA 0.194 4.364 4.170 0.001 0.000 0.285 65 I C -0.189 175.946 176.117 0.031 0.000 1.007 65 I CA -0.624 60.762 61.300 0.144 0.000 1.142 65 I CB 1.402 39.535 38.000 0.223 0.000 1.289 65 I HN 0.772 nan 8.210 nan 0.000 0.453 66 Y N 5.505 125.816 120.300 0.018 0.000 2.578 66 Y HA 0.047 4.597 4.550 0.001 0.000 0.297 66 Y C -0.796 174.956 175.900 -0.247 0.000 1.176 66 Y CA -0.332 57.639 58.100 -0.214 0.000 1.315 66 Y CB -0.941 37.219 38.460 -0.499 0.000 1.031 66 Y HN 0.527 nan 8.280 nan 0.000 0.524 67 P HA -0.313 nan 4.420 nan 0.000 0.156 67 P C -0.037 177.336 177.300 0.121 0.000 1.148 67 P CA 1.919 65.077 63.100 0.097 0.000 0.860 67 P CB -1.344 30.407 31.700 0.085 0.000 1.273 68 H N -2.500 116.649 119.070 0.132 0.000 2.770 68 H HA 0.391 4.947 4.556 0.001 0.000 0.315 68 H C 1.011 176.384 175.328 0.076 0.000 1.127 68 H CA -0.305 55.790 56.048 0.079 0.000 1.155 68 H CB -0.816 28.972 29.762 0.043 0.000 1.397 68 H HN 0.140 nan 8.280 nan 0.000 0.538 69 G N 1.276 110.239 108.800 0.272 0.000 2.370 69 G HA2 -0.255 3.706 3.960 0.001 0.000 0.293 69 G HA3 -0.255 3.706 3.960 0.001 0.000 0.293 69 G C -0.685 174.373 174.900 0.263 0.000 0.992 69 G CA 0.399 45.629 45.100 0.217 0.000 1.247 69 G HN 0.569 nan 8.290 nan 0.000 0.505 70 L N 0.763 122.198 121.223 0.353 0.000 2.516 70 L HA 0.735 5.076 4.340 0.001 0.000 0.267 70 L C -0.675 176.437 176.870 0.404 0.000 0.957 70 L CA -0.986 54.050 54.840 0.326 0.000 0.860 70 L CB 2.436 44.644 42.059 0.248 0.000 1.265 70 L HN 0.185 nan 8.230 nan 0.000 0.403 71 V N 6.188 126.323 119.914 0.369 0.000 2.487 71 V HA 0.561 4.681 4.120 0.001 0.000 0.298 71 V C -0.428 175.900 176.094 0.391 0.000 1.028 71 V CA -0.494 62.029 62.300 0.371 0.000 0.860 71 V CB 1.837 33.846 31.823 0.310 0.000 0.991 71 V HN 0.602 nan 8.190 nan 0.000 0.427 72 L N 5.604 127.031 121.223 0.340 0.000 2.341 72 L HA 0.642 4.982 4.340 0.001 0.000 0.278 72 L C -0.927 176.089 176.870 0.242 0.000 1.005 72 L CA -0.689 54.316 54.840 0.273 0.000 0.818 72 L CB 1.917 44.141 42.059 0.275 0.000 1.259 72 L HN 0.447 nan 8.230 nan 0.000 0.418 73 L N 2.615 123.966 121.223 0.213 0.000 2.346 73 L HA 0.609 4.949 4.340 0.001 0.000 0.276 73 L C -1.297 175.630 176.870 0.095 0.000 1.006 73 L CA 0.153 55.103 54.840 0.184 0.000 0.817 73 L CB 1.796 44.003 42.059 0.248 0.000 1.272 73 L HN 0.454 nan 8.230 nan 0.000 0.421 74 D N 4.572 125.002 120.400 0.049 0.000 2.646 74 D HA 0.695 5.335 4.640 0.001 0.000 0.245 74 D C -1.203 174.955 176.300 -0.238 0.000 1.099 74 D CA 0.056 53.989 54.000 -0.111 0.000 0.849 74 D CB 2.111 42.930 40.800 0.032 0.000 1.448 74 D HN 0.394 nan 8.370 nan 0.000 0.489 75 L N 1.701 122.672 121.223 -0.420 0.000 2.408 75 L HA 0.445 4.786 4.340 0.001 0.000 0.268 75 L C -0.726 175.828 176.870 -0.526 0.000 0.986 75 L CA -0.616 53.992 54.840 -0.386 0.000 0.820 75 L CB 1.845 43.803 42.059 -0.169 0.000 1.303 75 L HN 0.166 nan 8.230 nan 0.000 0.411 76 Q N 2.012 121.468 119.800 -0.573 0.000 2.340 76 Q HA 0.599 4.939 4.340 0.001 0.000 0.268 76 Q C -1.118 174.819 176.000 -0.104 0.000 1.031 76 Q CA -0.643 54.965 55.803 -0.324 0.000 0.804 76 Q CB 2.722 31.284 28.738 -0.294 0.000 1.286 76 Q HN 0.683 nan 8.270 nan 0.000 0.448 77 S N 0.676 116.378 115.700 0.003 0.000 2.513 77 S HA 0.253 4.724 4.470 0.001 0.000 0.299 77 S C -0.038 174.653 174.600 0.152 0.000 1.087 77 S CA -0.730 57.528 58.200 0.096 0.000 1.012 77 S CB 0.744 63.986 63.200 0.070 0.000 1.044 77 S HN 0.775 nan 8.310 nan 0.000 0.485 78 Y N 2.092 122.435 120.300 0.071 0.000 2.940 78 Y HA -0.093 4.457 4.550 0.001 0.000 0.313 78 Y C -0.176 175.755 175.900 0.051 0.000 1.178 78 Y CA 0.990 59.131 58.100 0.068 0.000 1.441 78 Y CB -0.415 38.084 38.460 0.065 0.000 0.997 78 Y HN 0.659 nan 8.280 nan 0.000 0.553 84 G N 1.433 110.250 108.800 0.029 0.000 2.422 84 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 84 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 84 G C 1.191 176.110 174.900 0.031 0.000 1.140 84 G CA 1.026 46.147 45.100 0.035 0.000 0.775 84 G HN 0.199 nan 8.290 nan 0.000 0.545 85 K N 0.072 120.491 120.400 0.032 0.000 2.025 85 K HA -0.033 4.288 4.320 0.001 0.000 0.207 85 K C 2.488 179.095 176.600 0.011 0.000 1.049 85 K CA 1.095 57.396 56.287 0.023 0.000 0.933 85 K CB -0.057 32.459 32.500 0.028 0.000 0.714 85 K HN 0.049 nan 8.250 nan 0.000 0.438 86 E N 0.884 121.090 120.200 0.010 0.000 2.097 86 E HA -0.257 4.093 4.350 0.001 0.000 0.196 86 E C 1.915 178.513 176.600 -0.005 0.000 1.000 86 E CA 1.291 57.692 56.400 0.002 0.000 0.804 86 E CB -0.071 29.630 29.700 0.003 0.000 0.740 86 E HN 0.385 nan 8.360 nan 0.000 0.454 87 E N -0.005 120.194 120.200 -0.002 0.000 2.110 87 E HA -0.161 4.189 4.350 0.001 0.000 0.193 87 E C 2.038 178.628 176.600 -0.016 0.000 0.988 87 E CA 0.727 57.121 56.400 -0.009 0.000 0.804 87 E CB 0.061 29.762 29.700 0.000 0.000 0.745 87 E HN 0.093 nan 8.360 nan 0.000 0.458 88 I N 1.788 122.353 120.570 -0.008 0.000 2.179 88 I HA -0.230 3.941 4.170 0.001 0.000 0.242 88 I C 1.798 177.901 176.117 -0.024 0.000 1.088 88 I CA 1.361 62.653 61.300 -0.015 0.000 1.357 88 I CB -1.199 36.790 38.000 -0.018 0.000 1.051 88 I HN 0.146 nan 8.210 nan 0.000 0.409 89 D N 0.402 120.791 120.400 -0.018 0.000 2.123 89 D HA -0.173 4.467 4.640 0.001 0.000 0.196 89 D C 2.411 178.695 176.300 -0.025 0.000 0.992 89 D CA 1.624 55.614 54.000 -0.018 0.000 0.833 89 D CB -0.172 40.622 40.800 -0.010 0.000 0.954 89 D HN 0.162 nan 8.370 nan 0.000 0.455 90 S N -0.385 115.297 115.700 -0.031 0.000 2.359 90 S HA -0.130 4.340 4.470 0.001 0.000 0.224 90 S C 2.094 176.651 174.600 -0.071 0.000 1.035 90 S CA 0.825 58.999 58.200 -0.043 0.000 1.018 90 S CB -0.374 62.801 63.200 -0.041 0.000 0.876 90 S HN 0.216 nan 8.310 nan 0.000 0.448 91 I N 1.191 121.707 120.570 -0.089 0.000 2.194 91 I HA -0.215 3.955 4.170 0.001 0.000 0.246 91 I C 2.264 178.309 176.117 -0.121 0.000 1.093 91 I CA 1.272 62.477 61.300 -0.159 0.000 1.355 91 I CB -0.387 37.509 38.000 -0.173 0.000 1.046 91 I HN 0.330 nan 8.210 nan 0.000 0.413 92 L N 0.217 121.409 121.223 -0.051 0.000 2.072 92 L HA -0.174 4.166 4.340 0.001 0.000 0.205 92 L C 2.333 179.207 176.870 0.007 0.000 1.079 92 L CA 1.028 55.865 54.840 -0.005 0.000 0.752 92 L CB -0.690 41.368 42.059 -0.000 0.000 0.906 92 L HN 0.294 nan 8.230 nan 0.000 0.436 93 N N 0.577 119.269 118.700 -0.013 0.000 2.069 93 N HA -0.188 4.552 4.740 0.001 0.000 0.191 93 N C 1.733 177.234 175.510 -0.016 0.000 1.031 93 N CA 1.344 54.390 53.050 -0.007 0.000 0.852 93 N CB -0.209 38.267 38.487 -0.017 0.000 1.018 93 N HN 0.315 nan 8.380 nan 0.000 0.423 94 K N 0.488 120.855 120.400 -0.055 0.000 2.032 94 K HA -0.059 4.261 4.320 0.001 0.000 0.209 94 K C 2.062 178.619 176.600 -0.071 0.000 1.048 94 K CA 1.046 57.286 56.287 -0.079 0.000 0.927 94 K CB -0.382 32.036 32.500 -0.137 0.000 0.712 94 K HN -0.036 nan 8.250 nan 0.000 0.441 95 V N 2.003 121.874 119.914 -0.072 0.000 2.282 95 V HA -0.284 3.836 4.120 0.001 0.000 0.249 95 V C 2.167 178.306 176.094 0.074 0.000 1.057 95 V CA 1.868 64.158 62.300 -0.018 0.000 1.032 95 V CB -0.489 31.376 31.823 0.070 0.000 0.645 95 V HN 0.355 nan 8.190 nan 0.000 0.447 96 E N -0.393 119.910 120.200 0.173 0.000 2.058 96 E HA -0.229 4.122 4.350 0.001 0.000 0.194 96 E C 2.336 178.998 176.600 0.103 0.000 0.997 96 E CA 1.374 57.919 56.400 0.243 0.000 0.801 96 E CB -0.130 29.678 29.700 0.179 0.000 0.746 96 E HN 0.589 nan 8.360 nan 0.000 0.450 97 E N 0.507 120.731 120.200 0.040 0.000 2.077 97 E HA -0.198 4.152 4.350 0.001 0.000 0.193 97 E C 2.009 178.600 176.600 -0.016 0.000 0.989 97 E CA 0.929 57.335 56.400 0.010 0.000 0.800 97 E CB -0.313 29.383 29.700 -0.007 0.000 0.746 97 E HN 0.030 nan 8.360 nan 0.000 0.452 98 R N 0.266 120.741 120.500 -0.042 0.000 2.115 98 R HA 0.003 4.343 4.340 0.001 0.000 0.230 98 R C 2.063 178.306 176.300 -0.095 0.000 1.111 98 R CA 1.049 57.107 56.100 -0.069 0.000 0.976 98 R CB -0.249 29.998 30.300 -0.088 0.000 0.870 98 R HN 0.075 nan 8.270 nan 0.000 0.445 99 M N 0.503 120.019 119.600 -0.140 0.000 2.254 99 M HA -0.070 4.411 4.480 0.001 0.000 0.265 99 M C 1.651 177.891 176.300 -0.101 0.000 1.066 99 M CA 1.521 56.680 55.300 -0.235 0.000 1.123 99 M CB -0.510 31.736 32.600 -0.589 0.000 1.388 99 M HN 0.131 nan 8.290 nan 0.000 0.425 100 K N 0.234 120.619 120.400 -0.026 0.000 2.063 100 K HA -0.181 4.139 4.320 0.001 0.000 0.208 100 K C 1.817 178.410 176.600 -0.012 0.000 1.048 100 K CA 1.352 57.641 56.287 0.005 0.000 0.928 100 K CB -0.273 32.240 32.500 0.022 0.000 0.713 100 K HN 0.459 nan 8.250 nan 0.000 0.442 101 E N 0.813 120.998 120.200 -0.024 0.000 2.160 101 E HA -0.143 4.207 4.350 0.001 0.000 0.195 101 E C 1.860 178.442 176.600 -0.029 0.000 0.991 101 E CA 0.869 57.254 56.400 -0.025 0.000 0.810 101 E CB -0.029 29.653 29.700 -0.030 0.000 0.742 101 E HN 0.251 nan 8.360 nan 0.000 0.466 102 L N 0.232 121.427 121.223 -0.047 0.000 2.446 102 L HA 0.067 4.407 4.340 0.001 0.000 0.219 102 L C 1.271 178.123 176.870 -0.030 0.000 1.116 102 L CA -0.346 54.467 54.840 -0.046 0.000 0.844 102 L CB 0.219 42.236 42.059 -0.071 0.000 0.970 102 L HN -0.086 nan 8.230 nan 0.000 0.457 103 S N 0.015 115.701 115.700 -0.023 0.000 2.572 103 S HA 0.144 4.614 4.470 0.001 0.000 0.279 103 S C 0.026 174.629 174.600 0.005 0.000 1.341 103 S CA -0.135 58.064 58.200 -0.002 0.000 1.043 103 S CB 0.644 63.852 63.200 0.013 0.000 0.887 103 S HN 0.203 nan 8.310 nan 0.000 0.516 109 R N -0.284 120.262 120.500 0.077 0.000 2.664 109 R HA 0.959 5.299 4.340 0.001 0.000 0.286 109 R C -0.604 175.714 176.300 0.029 0.000 0.967 109 R CA -0.529 55.597 56.100 0.044 0.000 0.933 109 R CB 1.783 32.093 30.300 0.018 0.000 1.146 109 R HN 1.395 nan 8.270 nan 0.000 0.468 110 V N 1.455 121.348 119.914 -0.035 0.000 2.656 110 V HA 0.663 4.783 4.120 0.001 0.000 0.307 110 V C -0.669 175.326 176.094 -0.166 0.000 1.051 110 V CA -1.130 61.059 62.300 -0.185 0.000 0.893 110 V CB 1.839 33.550 31.823 -0.187 0.000 0.999 110 V HN 0.898 nan 8.190 nan 0.000 0.426 111 K N 2.949 123.219 120.400 -0.217 0.000 2.426 111 K HA 0.643 4.964 4.320 0.001 0.000 0.254 111 K C -0.723 175.789 176.600 -0.147 0.000 0.936 111 K CA -0.542 55.664 56.287 -0.134 0.000 0.801 111 K CB 1.666 34.116 32.500 -0.083 0.000 1.139 111 K HN 0.660 nan 8.250 nan 0.000 0.424 112 R N 5.628 126.070 120.500 -0.097 0.000 2.607 112 R HA 0.335 4.676 4.340 0.001 0.000 0.278 112 R C -0.911 175.367 176.300 -0.036 0.000 1.637 112 R CA -0.389 55.666 56.100 -0.076 0.000 1.325 112 R CB 0.289 30.544 30.300 -0.075 0.000 1.211 112 R HN 0.592 nan 8.270 nan 0.000 0.565 113 L N 3.261 124.473 121.223 -0.019 0.000 2.453 113 L HA 0.426 4.767 4.340 0.001 0.000 0.261 113 L C -1.730 175.151 176.870 0.019 0.000 1.179 113 L CA -2.091 52.753 54.840 0.006 0.000 0.813 113 L CB 0.391 42.461 42.059 0.018 0.000 1.110 113 L HN 0.325 nan 8.230 nan 0.000 0.466 114 P HA 0.096 nan 4.420 nan 0.000 0.264 114 P C -2.416 174.926 177.300 0.070 0.000 1.193 114 P CA -0.682 62.449 63.100 0.051 0.000 0.763 114 P CB -0.186 31.555 31.700 0.067 0.000 0.810 115 P HA 0.057 nan 4.420 nan 0.000 0.264 115 P C -0.214 177.151 177.300 0.108 0.000 1.183 115 P CA 0.601 63.740 63.100 0.066 0.000 0.763 115 P CB 0.302 32.027 31.700 0.042 0.000 0.807 116 I N 2.956 123.579 120.570 0.089 0.000 2.353 116 I HA 0.147 4.318 4.170 0.001 0.000 0.293 116 I C -0.006 176.133 176.117 0.037 0.000 0.992 116 I CA -0.824 60.484 61.300 0.014 0.000 1.268 116 I CB 1.337 39.221 38.000 -0.193 0.000 1.387 116 I HN -0.009 nan 8.210 nan 0.000 0.478 117 V N 7.588 127.570 119.914 0.113 0.000 2.432 117 V HA 0.337 4.458 4.120 0.001 0.000 0.275 117 V C 0.186 176.296 176.094 0.027 0.000 1.043 117 V CA -0.471 61.896 62.300 0.111 0.000 0.925 117 V CB 0.914 32.848 31.823 0.184 0.000 0.985 117 V HN 0.666 nan 8.190 nan 0.000 0.466 118 R N 3.266 123.765 120.500 -0.002 0.000 2.437 118 R HA 0.591 4.931 4.340 0.001 0.000 0.310 118 R C 0.917 177.206 176.300 -0.017 0.000 0.955 118 R CA -0.090 55.984 56.100 -0.043 0.000 0.851 118 R CB 1.653 31.916 30.300 -0.061 0.000 1.161 118 R HN 1.011 nan 8.270 nan 0.000 0.446 119 G N 1.777 110.564 108.800 -0.021 0.000 2.160 119 G HA2 -0.254 3.706 3.960 0.001 0.000 0.251 119 G HA3 -0.254 3.706 3.960 0.001 0.000 0.251 119 G C 0.456 175.360 174.900 0.007 0.000 1.008 119 G CA -0.078 45.013 45.100 -0.014 0.000 0.724 119 G HN 0.883 nan 8.290 nan 0.000 0.514 120 G N -0.810 108.010 108.800 0.033 0.000 2.491 120 G HA2 0.587 4.547 3.960 0.001 0.000 0.238 120 G HA3 0.587 4.547 3.960 0.001 0.000 0.238 120 G C 1.246 176.172 174.900 0.044 0.000 1.277 120 G CA 0.578 45.708 45.100 0.050 0.000 0.851 120 G HN 1.369 nan 8.290 nan 0.000 0.573 121 A N 1.994 124.838 122.820 0.040 0.000 2.015 121 A HA 0.128 4.448 4.320 0.001 0.000 0.219 121 A C 1.176 178.790 177.584 0.051 0.000 1.163 121 A CA 0.617 52.676 52.037 0.036 0.000 0.646 121 A CB -0.136 18.881 19.000 0.029 0.000 0.806 121 A HN 0.591 nan 8.150 nan 0.000 0.448 122 I N 0.768 121.374 120.570 0.061 0.000 2.359 122 I HA 0.181 4.351 4.170 0.001 0.000 0.284 122 I C -1.084 175.090 176.117 0.095 0.000 1.018 122 I CA -0.702 60.645 61.300 0.078 0.000 1.173 122 I CB 1.370 39.409 38.000 0.066 0.000 1.326 122 I HN -0.012 nan 8.210 nan 0.000 0.462 123 D N 6.093 126.575 120.400 0.137 0.000 2.339 123 D HA 0.184 4.824 4.640 0.001 0.000 0.241 123 D C 0.844 177.218 176.300 0.124 0.000 1.183 123 D CA -0.054 54.012 54.000 0.110 0.000 0.859 123 D CB 0.956 41.811 40.800 0.091 0.000 1.067 123 D HN 0.401 nan 8.370 nan 0.000 0.484 124 R N 2.626 123.066 120.500 -0.101 0.000 2.312 124 R HA 0.084 4.425 4.340 0.001 0.000 0.205 124 R C -0.188 175.847 176.300 -0.441 0.000 0.904 124 R CA 0.072 56.016 56.100 -0.260 0.000 1.052 124 R CB 0.424 30.413 30.300 -0.518 0.000 1.014 124 R HN 0.425 nan 8.270 nan 0.000 0.503 125 Y N -0.563 119.524 120.300 -0.355 0.000 2.356 125 Y HA 0.226 4.776 4.550 0.001 0.000 0.334 125 Y C -0.731 174.693 175.900 -0.793 0.000 0.958 125 Y CA -0.967 56.932 58.100 -0.334 0.000 1.196 125 Y CB 0.731 39.037 38.460 -0.258 0.000 1.137 125 Y HN -0.021 nan 8.280 nan 0.000 0.485 126 W N 5.405 126.855 121.300 0.251 0.000 2.423 126 W HA 0.465 5.125 4.660 0.001 0.000 0.286 126 W C -2.599 174.037 176.519 0.195 0.000 1.001 126 W CA -2.019 55.413 57.345 0.145 0.000 1.643 126 W CB 0.857 30.280 29.460 -0.061 0.000 1.593 126 W HN 0.350 nan 8.180 nan 0.000 0.403 127 P HA -0.025 nan 4.420 nan 0.000 0.266 127 P C 0.749 178.171 177.300 0.204 0.000 1.193 127 P CA 0.490 63.705 63.100 0.191 0.000 0.770 127 P CB 0.633 32.401 31.700 0.113 0.000 0.836 128 T N -1.000 113.659 114.554 0.175 0.000 2.766 128 T HA 0.305 4.655 4.350 0.001 0.000 0.295 128 T C 1.455 176.246 174.700 0.150 0.000 1.024 128 T CA -0.061 62.141 62.100 0.170 0.000 1.018 128 T CB 0.411 69.377 68.868 0.163 0.000 1.002 128 T HN 0.345 nan 8.240 nan 0.000 0.532 129 A N 1.277 124.207 122.820 0.182 0.000 1.986 129 A HA -0.115 4.205 4.320 0.001 0.000 0.220 129 A C 1.860 179.504 177.584 0.099 0.000 1.171 129 A CA 1.787 53.920 52.037 0.159 0.000 0.640 129 A CB -0.960 18.178 19.000 0.232 0.000 0.811 129 A HN 0.987 nan 8.150 nan 0.000 0.451 130 D N -1.926 118.530 120.400 0.094 0.000 2.325 130 D HA 0.280 4.920 4.640 0.001 0.000 0.225 130 D C 1.008 177.347 176.300 0.064 0.000 1.096 130 D CA 0.671 54.709 54.000 0.063 0.000 0.844 130 D CB -0.783 40.048 40.800 0.051 0.000 0.925 130 D HN 0.843 nan 8.370 nan 0.000 0.513 131 G N 0.834 109.679 108.800 0.076 0.000 2.160 131 G HA2 -0.312 3.648 3.960 0.001 0.000 0.244 131 G HA3 -0.312 3.648 3.960 0.001 0.000 0.244 131 G C -0.034 174.903 174.900 0.062 0.000 1.022 131 G CA -0.276 44.863 45.100 0.065 0.000 0.741 131 G HN 0.441 nan 8.290 nan 0.000 0.508 132 R N -0.757 119.789 120.500 0.076 0.000 2.349 132 R HA 0.519 4.859 4.340 0.001 0.000 0.299 132 R C 0.269 176.620 176.300 0.085 0.000 1.027 132 R CA -0.950 55.194 56.100 0.072 0.000 0.958 132 R CB 1.181 31.524 30.300 0.072 0.000 1.047 132 R HN 0.192 nan 8.270 nan 0.000 0.468 133 L N 5.082 126.348 121.223 0.071 0.000 2.456 133 L HA 0.146 4.486 4.340 0.001 0.000 0.277 133 L C -0.603 176.336 176.870 0.115 0.000 1.124 133 L CA 0.100 54.993 54.840 0.089 0.000 0.880 133 L CB 0.764 42.856 42.059 0.055 0.000 1.192 133 L HN 0.432 nan 8.230 nan 0.000 0.463 134 V N 2.385 122.394 119.914 0.158 0.000 2.656 134 V HA 0.640 4.761 4.120 0.001 0.000 0.307 134 V C -0.512 175.683 176.094 0.169 0.000 1.051 134 V CA -0.840 61.531 62.300 0.119 0.000 0.893 134 V CB 1.650 33.496 31.823 0.040 0.000 0.999 134 V HN 0.824 nan 8.190 nan 0.000 0.426 135 E N 3.071 123.315 120.200 0.075 0.000 2.175 135 E HA 0.505 4.856 4.350 0.001 0.000 0.278 135 E C -1.747 174.829 176.600 -0.040 0.000 0.969 135 E CA -0.664 55.715 56.400 -0.034 0.000 0.796 135 E CB 1.594 31.259 29.700 -0.058 0.000 1.104 135 E HN 0.793 nan 8.360 nan 0.000 0.395 136 Y N 1.381 121.652 120.300 -0.049 0.000 2.496 136 Y HA 0.111 4.661 4.550 0.001 0.000 0.331 136 Y C 0.435 176.333 175.900 -0.003 0.000 1.140 136 Y CA -0.800 57.344 58.100 0.075 0.000 1.166 136 Y CB 1.194 39.761 38.460 0.179 0.000 1.249 136 Y HN 0.535 nan 8.280 nan 0.000 0.479 137 D N 1.411 121.907 120.400 0.161 0.000 2.845 137 D HA 0.069 4.709 4.640 0.001 0.000 0.235 137 D C -0.492 175.833 176.300 0.042 0.000 1.158 137 D CA 0.189 54.212 54.000 0.038 0.000 0.990 137 D CB -0.535 40.236 40.800 -0.048 0.000 1.094 137 D HN 0.136 nan 8.370 nan 0.000 0.486 138 I N 2.339 122.953 120.570 0.073 0.000 2.352 138 I HA 0.070 4.240 4.170 0.001 0.000 0.290 138 I C 0.896 177.052 176.117 0.065 0.000 1.036 138 I CA -0.404 60.937 61.300 0.068 0.000 1.336 138 I CB 1.335 39.397 38.000 0.103 0.000 1.407 138 I HN 0.153 nan 8.210 nan 0.000 0.497 139 D N 3.642 124.100 120.400 0.096 0.000 2.441 139 D HA 0.098 4.738 4.640 0.001 0.000 0.210 139 D C 0.333 176.693 176.300 0.100 0.000 1.102 139 D CA 0.092 54.156 54.000 0.106 0.000 0.840 139 D CB 0.912 41.788 40.800 0.127 0.000 0.990 139 D HN 0.610 nan 8.370 nan 0.000 0.505 140 E N 0.033 120.300 120.200 0.113 0.000 2.363 140 E HA 0.350 4.701 4.350 0.001 0.000 0.281 140 E C -1.683 174.949 176.600 0.053 0.000 0.953 140 E CA -0.781 55.661 56.400 0.069 0.000 0.778 140 E CB 2.645 32.374 29.700 0.049 0.000 1.220 140 E HN -0.179 nan 8.360 nan 0.000 0.431 141 V N 4.637 124.563 119.914 0.020 0.000 2.368 141 V HA 0.098 4.218 4.120 0.001 0.000 0.266 141 V C 1.012 177.072 176.094 -0.056 0.000 1.045 141 V CA -0.181 62.116 62.300 -0.004 0.000 0.899 141 V CB 1.045 32.869 31.823 0.003 0.000 1.006 141 V HN 0.670 nan 8.190 nan 0.000 0.470 142 V N 4.768 124.620 119.914 -0.104 0.000 2.725 142 V HA 0.107 4.227 4.120 0.001 0.000 0.247 142 V C 0.112 176.034 176.094 -0.286 0.000 1.058 142 V CA 1.028 63.167 62.300 -0.269 0.000 1.080 142 V CB -0.235 31.375 31.823 -0.355 0.000 0.713 142 V HN 0.822 nan 8.190 nan 0.000 0.465 143 Y N -0.255 119.870 120.300 -0.292 0.000 2.465 143 Y HA 0.529 5.079 4.550 0.001 0.000 0.323 143 Y C -2.066 173.773 175.900 -0.102 0.000 1.191 143 Y CA -1.377 56.604 58.100 -0.198 0.000 1.082 143 Y CB 1.807 40.143 38.460 -0.207 0.000 1.334 143 Y HN 0.077 nan 8.280 nan 0.000 0.449 144 D N 4.427 124.540 120.400 -0.477 0.000 2.452 144 D HA 0.331 4.971 4.640 0.001 0.000 0.226 144 D C -1.692 174.358 176.300 -0.418 0.000 1.366 144 D CA -0.125 53.693 54.000 -0.304 0.000 0.986 144 D CB 1.057 41.778 40.800 -0.132 0.000 1.420 144 D HN 0.527 nan 8.370 nan 0.000 0.583 145 E N 1.741 121.710 120.200 -0.385 0.000 2.413 145 E HA 0.347 4.697 4.350 0.001 0.000 0.277 145 E C -1.082 175.465 176.600 -0.089 0.000 0.958 145 E CA -0.656 55.576 56.400 -0.280 0.000 0.779 145 E CB 1.729 31.185 29.700 -0.407 0.000 1.278 145 E HN 0.355 nan 8.360 nan 0.000 0.456 146 D N 1.057 121.427 120.400 -0.050 0.000 2.198 146 D HA 0.254 4.895 4.640 0.001 0.000 0.245 146 D C 0.281 176.589 176.300 0.013 0.000 1.079 146 D CA -0.130 53.866 54.000 -0.006 0.000 0.854 146 D CB 1.553 42.345 40.800 -0.014 0.000 1.148 146 D HN 0.370 nan 8.370 nan 0.000 0.456 147 S N 1.492 117.218 115.700 0.044 0.000 2.713 147 S HA 0.407 4.877 4.470 0.001 0.000 0.277 147 S C -1.843 172.726 174.600 -0.052 0.000 1.168 147 S CA -1.005 57.219 58.200 0.040 0.000 0.994 147 S CB 1.374 64.655 63.200 0.135 0.000 1.054 147 S HN 0.069 nan 8.310 nan 0.000 0.555 148 P HA 0.047 nan 4.420 nan 0.000 0.228 148 P C -0.093 176.936 177.300 -0.451 0.000 1.151 148 P CA 1.061 63.928 63.100 -0.388 0.000 0.770 148 P CB -0.138 31.191 31.700 -0.618 0.000 0.786 149 Y N -1.253 119.060 120.300 0.022 0.000 2.581 149 Y HA 0.239 4.789 4.550 0.000 0.000 0.271 149 Y C 1.236 177.148 175.900 0.021 0.000 1.100 149 Y CA -0.170 57.944 58.100 0.022 0.000 1.281 149 Y CB 0.335 38.810 38.460 0.026 0.000 1.237 149 Y HN -0.040 nan 8.280 nan 0.000 0.514 150 Q N -0.455 119.445 119.800 0.166 0.000 2.578 150 Q HA 0.179 4.520 4.340 0.001 0.000 0.284 150 Q C -1.537 174.505 176.000 0.070 0.000 0.960 150 Q CA -0.869 54.995 55.803 0.103 0.000 0.809 150 Q CB 1.457 30.254 28.738 0.099 0.000 1.462 150 Q HN 0.120 nan 8.270 nan 0.000 0.392 151 N N 1.452 120.180 118.700 0.047 0.000 2.513 151 N HA 0.247 4.988 4.740 0.001 0.000 0.268 151 N C -1.036 174.494 175.510 0.034 0.000 1.180 151 N CA 0.199 53.269 53.050 0.033 0.000 0.948 151 N CB 0.480 38.984 38.487 0.029 0.000 1.083 151 N HN 0.524 nan 8.380 nan 0.000 0.455 152 I N 2.946 123.548 120.570 0.053 0.000 2.410 152 I HA 0.291 4.462 4.170 0.001 0.000 0.286 152 I C -0.291 175.883 176.117 0.095 0.000 1.009 152 I CA -0.645 60.712 61.300 0.095 0.000 1.111 152 I CB 1.661 39.798 38.000 0.228 0.000 1.262 152 I HN 0.292 nan 8.210 nan 0.000 0.443 153 K N 6.715 127.121 120.400 0.010 0.000 2.259 153 K HA 0.745 5.066 4.320 0.001 0.000 0.252 153 K C -1.046 175.538 176.600 -0.027 0.000 0.936 153 K CA -0.683 55.595 56.287 -0.016 0.000 0.810 153 K CB 2.806 35.215 32.500 -0.151 0.000 1.143 153 K HN 0.462 nan 8.250 nan 0.000 0.427 154 I N 4.020 124.601 120.570 0.019 0.000 2.447 154 I HA 0.328 4.498 4.170 0.001 0.000 0.287 154 I C -1.003 175.069 176.117 -0.075 0.000 1.023 154 I CA -0.660 60.608 61.300 -0.054 0.000 1.083 154 I CB 1.223 39.200 38.000 -0.037 0.000 1.245 154 I HN 0.302 nan 8.210 nan 0.000 0.434 155 L N 5.307 126.468 121.223 -0.104 0.000 2.362 155 L HA 0.428 4.768 4.340 0.001 0.000 0.275 155 L C -0.534 176.327 176.870 -0.014 0.000 0.998 155 L CA -0.948 53.856 54.840 -0.060 0.000 0.820 155 L CB 1.831 43.829 42.059 -0.103 0.000 1.270 155 L HN 0.529 nan 8.230 nan 0.000 0.415 156 H N 1.981 121.029 119.070 -0.037 0.000 2.864 156 H HA 0.202 4.759 4.556 0.001 0.000 0.281 156 H C -0.120 175.225 175.328 0.028 0.000 1.093 156 H CA 0.216 56.260 56.048 -0.007 0.000 1.453 156 H CB 1.065 30.820 29.762 -0.011 0.000 1.462 156 H HN 0.549 nan 8.280 nan 0.000 0.480 157 S N 3.949 119.358 115.700 -0.485 0.000 2.525 157 S HA 0.164 4.635 4.470 0.001 0.000 0.278 157 S C 1.079 175.313 174.600 -0.610 0.000 1.234 157 S CA -0.755 57.252 58.200 -0.321 0.000 1.058 157 S CB 0.758 63.986 63.200 0.047 0.000 0.983 157 S HN 0.868 nan 8.310 nan 0.000 0.495 158 K N 2.325 122.530 120.400 -0.325 0.000 2.097 158 K HA -0.129 4.191 4.320 0.001 0.000 0.205 158 K C 2.190 178.665 176.600 -0.209 0.000 1.050 158 K CA 1.607 57.781 56.287 -0.189 0.000 0.938 158 K CB -0.043 32.418 32.500 -0.065 0.000 0.718 158 K HN 0.842 nan 8.250 nan 0.000 0.442 159 Q N -0.719 118.878 119.800 -0.339 0.000 2.250 159 Q HA -0.011 4.330 4.340 0.001 0.000 0.200 159 Q C 1.196 176.960 176.000 -0.394 0.000 0.941 159 Q CA 0.884 56.428 55.803 -0.433 0.000 0.872 159 Q CB 0.087 28.427 28.738 -0.663 0.000 0.965 159 Q HN 0.181 nan 8.270 nan 0.000 0.480 160 F N 1.135 121.046 119.950 -0.065 0.000 2.749 160 F HA 0.414 4.941 4.527 0.001 0.000 0.300 160 F C 1.458 177.213 175.800 -0.076 0.000 1.103 160 F CA 0.408 58.380 58.000 -0.047 0.000 1.342 160 F CB 0.392 39.393 39.000 0.000 0.000 1.098 160 F HN 0.303 nan 8.300 nan 0.000 0.586 161 G N 0.909 109.700 108.800 -0.014 0.000 2.593 161 G HA2 -0.289 3.671 3.960 0.001 0.000 0.237 161 G HA3 -0.289 3.671 3.960 0.001 0.000 0.237 161 G C -0.256 174.633 174.900 -0.019 0.000 1.312 161 G CA -0.545 44.548 45.100 -0.012 0.000 0.896 161 G HN 0.342 nan 8.290 nan 0.000 0.574 162 N N -0.056 118.696 118.700 0.087 0.000 2.513 162 N HA 0.424 5.164 4.740 0.001 0.000 0.268 162 N C -0.024 175.475 175.510 -0.018 0.000 1.180 162 N CA -0.012 53.075 53.050 0.061 0.000 0.948 162 N CB 0.595 39.137 38.487 0.093 0.000 1.083 162 N HN 0.461 nan 8.380 nan 0.000 0.455 163 I N 2.997 123.521 120.570 -0.076 0.000 2.355 163 I HA 0.161 4.332 4.170 0.001 0.000 0.288 163 I C -0.562 175.436 176.117 -0.198 0.000 0.999 163 I CA -0.878 60.329 61.300 -0.155 0.000 1.163 163 I CB 1.372 39.230 38.000 -0.238 0.000 1.316 163 I HN 0.314 nan 8.210 nan 0.000 0.454 164 L N 8.687 129.798 121.223 -0.187 0.000 2.361 164 L HA 0.430 4.770 4.340 0.001 0.000 0.278 164 L C -0.582 176.127 176.870 -0.268 0.000 1.113 164 L CA 0.526 55.251 54.840 -0.192 0.000 0.849 164 L CB 0.179 42.144 42.059 -0.157 0.000 1.155 164 L HN 0.400 nan 8.230 nan 0.000 0.452 165 I N 6.830 127.221 120.570 -0.298 0.000 2.410 165 I HA 0.318 4.488 4.170 0.001 0.000 0.286 165 I C -0.913 175.052 176.117 -0.253 0.000 1.009 165 I CA -0.441 60.621 61.300 -0.398 0.000 1.111 165 I CB 1.310 38.874 38.000 -0.726 0.000 1.262 165 I HN 0.451 nan 8.210 nan 0.000 0.443 166 L N 5.469 126.578 121.223 -0.191 0.000 2.305 166 L HA 0.390 4.730 4.340 0.001 0.000 0.284 166 L C 0.710 177.541 176.870 -0.065 0.000 1.013 166 L CA -0.588 54.193 54.840 -0.099 0.000 0.819 166 L CB 1.670 43.685 42.059 -0.074 0.000 1.227 166 L HN 0.692 nan 8.230 nan 0.000 0.417 167 S N 2.366 118.053 115.700 -0.022 0.000 3.462 167 S HA -0.238 4.232 4.470 0.001 0.000 0.370 167 S C 1.196 175.819 174.600 0.037 0.000 1.028 167 S CA 0.931 59.141 58.200 0.017 0.000 1.119 167 S CB -1.220 61.994 63.200 0.024 0.000 0.906 167 S HN 1.327 nan 8.310 nan 0.000 0.471 168 G N 0.005 108.815 108.800 0.017 0.000 2.159 168 G HA2 -0.249 3.711 3.960 0.001 0.000 0.256 168 G HA3 -0.249 3.711 3.960 0.001 0.000 0.256 168 G C -0.445 174.492 174.900 0.061 0.000 0.977 168 G CA 0.209 45.395 45.100 0.144 0.000 0.652 168 G HN 0.765 nan 8.290 nan 0.000 0.531 169 D N 0.523 120.872 120.400 -0.086 0.000 2.425 169 D HA 0.489 5.129 4.640 0.001 0.000 0.240 169 D C 0.562 176.704 176.300 -0.262 0.000 1.080 169 D CA -0.486 53.444 54.000 -0.117 0.000 0.836 169 D CB 1.555 42.306 40.800 -0.082 0.000 1.125 169 D HN 0.129 nan 8.370 nan 0.000 0.525 170 V N 5.321 125.037 119.914 -0.330 0.000 2.493 170 V HA 0.001 4.121 4.120 0.001 0.000 0.292 170 V C 1.170 177.013 176.094 -0.419 0.000 1.016 170 V CA 0.390 62.444 62.300 -0.410 0.000 1.097 170 V CB 0.528 32.115 31.823 -0.393 0.000 0.947 170 V HN 0.532 nan 8.190 nan 0.000 0.479 171 N N 3.353 121.860 118.700 -0.321 0.000 2.499 171 N HA 0.363 5.104 4.740 0.001 0.000 0.182 171 N C -0.320 175.029 175.510 -0.269 0.000 1.034 171 N CA 0.165 53.038 53.050 -0.296 0.000 0.882 171 N CB 0.458 38.798 38.487 -0.245 0.000 1.125 171 N HN 0.556 nan 8.380 nan 0.000 0.436 172 L N -1.055 120.027 121.223 -0.236 0.000 2.724 172 L HA 0.704 5.044 4.340 0.001 0.000 0.258 172 L C -1.930 174.828 176.870 -0.186 0.000 0.967 172 L CA -0.707 53.982 54.840 -0.252 0.000 0.891 172 L CB 1.394 43.237 42.059 -0.360 0.000 1.456 172 L HN -0.003 nan 8.230 nan 0.000 0.416 173 A N 2.000 124.723 122.820 -0.161 0.000 2.346 173 A HA 0.648 4.969 4.320 0.001 0.000 0.313 173 A C 0.398 177.943 177.584 -0.065 0.000 1.140 173 A CA -0.278 51.700 52.037 -0.098 0.000 0.826 173 A CB 1.059 20.023 19.000 -0.061 0.000 1.332 173 A HN 0.865 nan 8.150 nan 0.000 0.457 174 E N 0.171 120.362 120.200 -0.016 0.000 2.268 174 E HA -0.147 4.203 4.350 0.001 0.000 0.195 174 E C 1.789 178.393 176.600 0.007 0.000 0.995 174 E CA 1.445 57.842 56.400 -0.005 0.000 0.836 174 E CB -0.081 29.633 29.700 0.024 0.000 0.763 174 E HN 0.736 nan 8.360 nan 0.000 0.491 175 S N 0.732 116.460 115.700 0.046 0.000 2.522 175 S HA -0.069 4.401 4.470 0.001 0.000 0.227 175 S C 0.842 175.444 174.600 0.003 0.000 0.986 175 S CA 0.443 58.682 58.200 0.065 0.000 0.929 175 S CB 0.083 63.411 63.200 0.213 0.000 0.769 175 S HN 0.030 nan 8.310 nan 0.000 0.529 176 D N 1.428 121.795 120.400 -0.055 0.000 2.856 176 D HA 0.231 4.872 4.640 0.001 0.000 0.242 176 D C 0.988 177.241 176.300 -0.078 0.000 1.226 176 D CA -0.110 53.824 54.000 -0.111 0.000 0.855 176 D CB 0.164 40.841 40.800 -0.204 0.000 1.065 176 D HN 0.246 nan 8.370 nan 0.000 0.462 177 L N 0.991 122.177 121.223 -0.062 0.000 2.127 177 L HA -0.203 4.137 4.340 0.001 0.000 0.211 177 L C 2.197 179.014 176.870 -0.089 0.000 1.089 177 L CA 1.314 56.114 54.840 -0.066 0.000 0.757 177 L CB -0.232 41.790 42.059 -0.063 0.000 0.899 177 L HN 0.155 nan 8.230 nan 0.000 0.434 178 A N -1.424 121.334 122.820 -0.103 0.000 1.948 178 A HA -0.326 3.994 4.320 0.001 0.000 0.220 178 A C 2.225 179.669 177.584 -0.233 0.000 1.177 178 A CA 2.009 53.951 52.037 -0.157 0.000 0.636 178 A CB -1.097 17.821 19.000 -0.136 0.000 0.815 178 A HN 0.613 nan 8.150 nan 0.000 0.449 179 Y N 1.050 121.176 120.300 -0.290 0.000 2.089 179 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 179 Y C 2.778 178.519 175.900 -0.264 0.000 1.139 179 Y CA 2.643 60.587 58.100 -0.261 0.000 1.123 179 Y CB -0.652 37.704 38.460 -0.173 0.000 0.980 179 Y HN 0.321 nan 8.280 nan 0.000 0.493 180 T N 0.920 115.532 114.554 0.098 0.000 2.684 180 T HA -0.267 4.083 4.350 0.001 0.000 0.267 180 T C 1.914 176.499 174.700 -0.191 0.000 1.036 180 T CA 1.834 63.934 62.100 0.001 0.000 1.148 180 T CB -0.428 68.435 68.868 -0.009 0.000 0.863 180 T HN 0.352 nan 8.240 nan 0.000 0.436 181 R N 1.077 121.446 120.500 -0.219 0.000 2.083 181 R HA -0.069 4.271 4.340 0.001 0.000 0.237 181 R C 2.567 178.639 176.300 -0.379 0.000 1.137 181 R CA 1.562 57.503 56.100 -0.264 0.000 0.951 181 R CB -0.484 29.690 30.300 -0.210 0.000 0.851 181 R HN 0.380 nan 8.270 nan 0.000 0.434 182 A N 0.876 123.373 122.820 -0.538 0.000 1.930 182 A HA -0.104 4.217 4.320 0.001 0.000 0.217 182 A C 2.137 179.328 177.584 -0.655 0.000 1.175 182 A CA 1.171 52.779 52.037 -0.715 0.000 0.627 182 A CB -0.446 17.778 19.000 -1.294 0.000 0.815 182 A HN 0.478 nan 8.150 nan 0.000 0.443 183 I N -1.182 119.029 120.570 -0.599 0.000 3.176 183 I HA -0.053 4.117 4.170 0.001 0.000 0.275 183 I C 1.750 177.637 176.117 -0.383 0.000 1.298 183 I CA 0.713 61.845 61.300 -0.280 0.000 1.445 183 I CB 0.032 37.948 38.000 -0.139 0.000 1.075 183 I HN 0.320 nan 8.210 nan 0.000 0.482 184 M N -0.785 118.509 119.600 -0.510 0.000 2.371 184 M HA 0.251 4.731 4.480 0.001 0.000 0.246 184 M C 1.071 176.795 176.300 -0.961 0.000 1.103 184 M CA 0.574 55.525 55.300 -0.583 0.000 1.010 184 M CB 0.933 33.309 32.600 -0.373 0.000 1.457 184 M HN 0.280 nan 8.290 nan 0.000 0.486 185 G N -0.231 107.935 108.800 -1.057 0.000 2.143 185 G HA2 -0.193 3.767 3.960 0.001 0.000 0.175 185 G HA3 -0.193 3.767 3.960 0.001 0.000 0.175 185 G C 0.346 175.055 174.900 -0.319 0.000 1.004 185 G CA -0.092 44.494 45.100 -0.856 0.000 0.671 185 G HN 0.278 nan 8.290 nan 0.000 0.512 186 S N -1.651 113.867 115.700 -0.304 0.000 3.614 186 S HA 0.062 4.533 4.470 0.001 0.000 0.360 186 S C 2.673 177.195 174.600 -0.130 0.000 1.023 186 S CA 2.204 60.284 58.200 -0.199 0.000 1.114 186 S CB -1.335 61.769 63.200 -0.160 0.000 0.907 186 S HN 2.710 nan 8.310 nan 0.000 0.470 187 G N 0.212 108.939 108.800 -0.122 0.000 2.179 187 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 187 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 187 G C 0.608 175.478 174.900 -0.049 0.000 0.977 187 G CA 0.825 45.882 45.100 -0.071 0.000 0.641 187 G HN 0.628 nan 8.290 nan 0.000 0.533 188 K N -0.081 120.286 120.400 -0.054 0.000 2.365 188 K HA 0.119 4.440 4.320 0.001 0.000 0.197 188 K C 0.526 177.110 176.600 -0.028 0.000 1.042 188 K CA 0.535 56.804 56.287 -0.030 0.000 0.987 188 K CB 0.132 32.626 32.500 -0.011 0.000 0.779 188 K HN 0.344 nan 8.250 nan 0.000 0.484 189 E N 1.409 121.569 120.200 -0.067 0.000 2.242 189 E HA 0.093 4.443 4.350 0.001 0.000 0.275 189 E C -0.986 175.519 176.600 -0.158 0.000 1.002 189 E CA -0.417 55.892 56.400 -0.151 0.000 0.841 189 E CB 1.240 30.648 29.700 -0.486 0.000 1.109 189 E HN -0.048 nan 8.360 nan 0.000 0.394 190 D N 1.436 121.764 120.400 -0.120 0.000 2.373 190 D HA 0.113 4.753 4.640 0.001 0.000 0.227 190 D C -0.253 176.005 176.300 -0.069 0.000 1.091 190 D CA -0.385 53.590 54.000 -0.041 0.000 0.840 190 D CB 0.190 40.996 40.800 0.009 0.000 1.060 190 D HN 0.309 nan 8.370 nan 0.000 0.502 191 Y N 1.292 121.632 120.300 0.066 0.000 2.482 191 Y HA 0.081 4.632 4.550 0.000 0.000 0.270 191 Y C 1.185 177.148 175.900 0.105 0.000 1.152 191 Y CA 0.101 58.262 58.100 0.102 0.000 1.292 191 Y CB 0.323 38.791 38.460 0.012 0.000 1.070 191 Y HN 0.228 nan 8.280 nan 0.000 0.528 192 T N 0.903 115.567 114.554 0.183 0.000 2.831 192 T HA 0.234 4.584 4.350 0.001 0.000 0.291 192 T C 1.219 175.988 174.700 0.115 0.000 0.981 192 T CA 1.135 63.311 62.100 0.128 0.000 1.174 192 T CB -0.096 68.822 68.868 0.084 0.000 0.929 192 T HN 0.677 nan 8.240 nan 0.000 0.532 193 G N 2.805 111.672 108.800 0.113 0.000 2.153 193 G HA2 -0.229 3.731 3.960 0.001 0.000 0.252 193 G HA3 -0.229 3.731 3.960 0.001 0.000 0.252 193 G C 0.178 175.143 174.900 0.108 0.000 0.994 193 G CA -0.082 45.074 45.100 0.093 0.000 0.698 193 G HN 0.575 nan 8.290 nan 0.000 0.521 194 K N 0.528 121.029 120.400 0.167 0.000 2.095 194 K HA 0.486 4.806 4.320 0.001 0.000 0.252 194 K C -0.498 176.232 176.600 0.216 0.000 0.977 194 K CA -0.725 55.678 56.287 0.193 0.000 0.900 194 K CB 0.989 33.667 32.500 0.297 0.000 1.060 194 K HN 0.113 nan 8.250 nan 0.000 0.449 195 D N 1.323 121.844 120.400 0.202 0.000 2.274 195 D HA 0.278 4.919 4.640 0.001 0.000 0.239 195 D C -0.588 175.968 176.300 0.426 0.000 1.104 195 D CA -0.313 53.841 54.000 0.257 0.000 0.840 195 D CB 1.497 42.370 40.800 0.121 0.000 1.100 195 D HN -0.024 nan 8.370 nan 0.000 0.477 196 V N 2.977 123.144 119.914 0.421 0.000 2.656 196 V HA 0.359 4.479 4.120 0.001 0.000 0.307 196 V C -0.440 175.689 176.094 0.059 0.000 1.051 196 V CA -0.919 61.584 62.300 0.339 0.000 0.893 196 V CB 2.223 34.246 31.823 0.333 0.000 0.999 196 V HN 0.313 nan 8.190 nan 0.000 0.426 197 L N 6.116 127.187 121.223 -0.252 0.000 2.322 197 L HA 0.715 5.056 4.340 0.001 0.000 0.281 197 L C -0.767 176.008 176.870 -0.159 0.000 1.014 197 L CA 0.053 54.590 54.840 -0.505 0.000 0.815 197 L CB 1.436 42.808 42.059 -1.144 0.000 1.247 197 L HN 0.565 nan 8.230 nan 0.000 0.421 198 I N 5.889 126.409 120.570 -0.083 0.000 2.389 198 I HA 0.357 4.527 4.170 0.001 0.000 0.288 198 I C -0.804 175.308 176.117 -0.008 0.000 0.999 198 I CA -0.536 60.752 61.300 -0.021 0.000 1.129 198 I CB 1.521 39.518 38.000 -0.005 0.000 1.288 198 I HN 0.431 nan 8.210 nan 0.000 0.444 199 L N 6.599 127.826 121.223 0.005 0.000 2.264 199 L HA 0.683 5.023 4.340 0.001 0.000 0.289 199 L C 1.063 177.938 176.870 0.008 0.000 1.044 199 L CA -0.192 54.657 54.840 0.015 0.000 0.807 199 L CB 0.643 42.722 42.059 0.032 0.000 1.192 199 L HN 0.968 nan 8.230 nan 0.000 0.425 200 G N 2.448 111.246 108.800 -0.004 0.000 2.523 200 G HA2 -0.074 3.886 3.960 0.001 0.000 0.271 200 G HA3 -0.074 3.886 3.960 0.001 0.000 0.271 200 G C 0.627 175.520 174.900 -0.011 0.000 1.146 200 G CA 0.000 45.091 45.100 -0.016 0.000 0.961 200 G HN 1.558 nan 8.290 nan 0.000 0.549 201 G N -0.757 108.038 108.800 -0.009 0.000 2.198 201 G HA2 0.176 4.136 3.960 0.001 0.000 0.257 201 G HA3 0.176 4.136 3.960 0.001 0.000 0.257 201 G C 1.948 176.824 174.900 -0.039 0.000 1.042 201 G CA 1.163 46.255 45.100 -0.013 0.000 0.791 201 G HN 2.361 nan 8.290 nan 0.000 0.502 202 G N 0.598 109.370 108.800 -0.046 0.000 2.479 202 G HA2 -0.053 3.908 3.960 0.001 0.000 0.220 202 G HA3 -0.053 3.908 3.960 0.001 0.000 0.220 202 G C 1.245 176.106 174.900 -0.065 0.000 1.115 202 G CA 1.549 46.619 45.100 -0.050 0.000 0.757 202 G HN 0.909 nan 8.290 nan 0.000 0.560 203 D N -1.386 118.966 120.400 -0.080 0.000 2.310 203 D HA 0.208 4.848 4.640 0.001 0.000 0.212 203 D C 1.940 178.187 176.300 -0.089 0.000 0.965 203 D CA 1.060 55.005 54.000 -0.092 0.000 0.879 203 D CB -0.290 40.442 40.800 -0.113 0.000 0.921 203 D HN 0.406 nan 8.370 nan 0.000 0.510 204 G N -0.446 108.304 108.800 -0.083 0.000 2.205 204 G HA2 -0.343 3.617 3.960 0.001 0.000 0.261 204 G HA3 -0.343 3.617 3.960 0.001 0.000 0.261 204 G C 1.293 176.130 174.900 -0.105 0.000 0.980 204 G CA 0.424 45.466 45.100 -0.097 0.000 0.632 204 G HN 0.664 nan 8.290 nan 0.000 0.533 205 G N 0.835 109.580 108.800 -0.092 0.000 2.599 205 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 205 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 205 G C 1.767 176.609 174.900 -0.097 0.000 1.193 205 G CA 1.575 46.622 45.100 -0.088 0.000 0.778 205 G HN 0.719 nan 8.290 nan 0.000 0.589 206 I N 0.102 120.623 120.570 -0.081 0.000 2.202 206 I HA -0.096 4.074 4.170 0.001 0.000 0.242 206 I C 2.606 178.633 176.117 -0.149 0.000 1.091 206 I CA 0.698 61.931 61.300 -0.111 0.000 1.368 206 I CB -0.330 37.629 38.000 -0.068 0.000 1.058 206 I HN 0.206 nan 8.210 nan 0.000 0.410 207 L N 0.719 121.867 121.223 -0.126 0.000 1.990 207 L HA -0.276 4.064 4.340 0.001 0.000 0.213 207 L C 2.534 179.292 176.870 -0.187 0.000 1.072 207 L CA 2.060 56.813 54.840 -0.145 0.000 0.755 207 L CB -0.729 41.240 42.059 -0.150 0.000 0.889 207 L HN 0.301 nan 8.230 nan 0.000 0.432 208 C N -0.172 119.017 119.300 -0.186 0.000 2.446 208 C HA -0.082 4.378 4.460 0.001 0.000 0.277 208 C C 2.632 177.528 174.990 -0.156 0.000 1.275 208 C CA 0.654 59.563 59.018 -0.182 0.000 1.727 208 C CB -0.988 26.657 27.740 -0.158 0.000 2.010 208 C HN 0.586 nan 8.230 nan 0.000 0.486 209 E N 0.781 120.887 120.200 -0.158 0.000 2.110 209 E HA -0.106 4.244 4.350 0.001 0.000 0.193 209 E C 1.967 178.445 176.600 -0.203 0.000 0.988 209 E CA 1.107 57.407 56.400 -0.166 0.000 0.804 209 E CB -0.345 29.250 29.700 -0.175 0.000 0.745 209 E HN 0.676 nan 8.360 nan 0.000 0.458 210 I N 0.509 120.925 120.570 -0.256 0.000 2.286 210 I HA -0.194 3.976 4.170 0.001 0.000 0.245 210 I C 2.416 178.451 176.117 -0.136 0.000 1.104 210 I CA 0.493 61.615 61.300 -0.297 0.000 1.397 210 I CB -0.180 37.601 38.000 -0.365 0.000 1.072 210 I HN -0.084 nan 8.210 nan 0.000 0.417 211 V N 1.131 120.980 119.914 -0.107 0.000 2.332 211 V HA -0.300 3.821 4.120 0.001 0.000 0.248 211 V C 2.420 178.498 176.094 -0.027 0.000 1.055 211 V CA 1.733 64.008 62.300 -0.042 0.000 1.038 211 V CB -0.697 31.077 31.823 -0.082 0.000 0.651 211 V HN 0.386 nan 8.190 nan 0.000 0.450 212 K N -0.257 120.109 120.400 -0.058 0.000 2.228 212 K HA -0.176 4.145 4.320 0.001 0.000 0.205 212 K C 1.665 178.254 176.600 -0.018 0.000 1.045 212 K CA 1.342 57.605 56.287 -0.040 0.000 0.931 212 K CB -0.286 32.179 32.500 -0.058 0.000 0.727 212 K HN 0.430 nan 8.250 nan 0.000 0.458 213 L N 0.593 121.806 121.223 -0.017 0.000 2.611 213 L HA 0.070 4.411 4.340 0.001 0.000 0.229 213 L C -0.191 176.715 176.870 0.060 0.000 1.137 213 L CA 0.007 54.862 54.840 0.026 0.000 0.901 213 L CB -0.150 41.937 42.059 0.047 0.000 1.098 213 L HN 0.083 nan 8.230 nan 0.000 0.456 214 K N -0.445 119.986 120.400 0.052 0.000 3.372 214 K HA -0.128 4.192 4.320 0.001 0.000 0.272 214 K C -2.400 174.257 176.600 0.095 0.000 1.037 214 K CA -0.135 56.192 56.287 0.067 0.000 0.777 214 K CB -1.427 31.106 32.500 0.055 0.000 1.347 214 K HN 0.229 nan 8.250 nan 0.000 0.460 215 P HA 0.011 nan 4.420 nan 0.000 0.276 215 P C 0.438 177.811 177.300 0.122 0.000 1.261 215 P CA -0.364 62.826 63.100 0.150 0.000 0.800 215 P CB 1.014 32.818 31.700 0.173 0.000 1.066 216 K N -0.065 120.408 120.400 0.122 0.000 2.002 216 K HA -0.059 4.262 4.320 0.001 0.000 0.209 216 K C 0.416 177.076 176.600 0.100 0.000 1.048 216 K CA 1.361 57.704 56.287 0.093 0.000 0.930 216 K CB -0.056 32.490 32.500 0.077 0.000 0.714 216 K HN 0.343 nan 8.250 nan 0.000 0.438 217 M N 0.271 119.951 119.600 0.133 0.000 2.325 217 M HA 0.251 4.731 4.480 0.001 0.000 0.285 217 M C -2.146 174.267 176.300 0.188 0.000 1.119 217 M CA -0.638 54.748 55.300 0.144 0.000 0.959 217 M CB 2.307 34.982 32.600 0.124 0.000 1.737 217 M HN -0.168 nan 8.290 nan 0.000 0.486 218 V N 3.391 123.416 119.914 0.185 0.000 2.384 218 V HA 0.718 4.839 4.120 0.001 0.000 0.287 218 V C -0.276 175.918 176.094 0.167 0.000 1.020 218 V CA -0.551 61.849 62.300 0.167 0.000 0.850 218 V CB 1.638 33.533 31.823 0.121 0.000 0.987 218 V HN 0.869 nan 8.190 nan 0.000 0.436 219 T N 6.436 121.066 114.554 0.127 0.000 2.779 219 T HA 0.574 4.925 4.350 0.001 0.000 0.280 219 T C -0.384 174.355 174.700 0.066 0.000 0.987 219 T CA -0.265 61.909 62.100 0.123 0.000 0.966 219 T CB 1.262 70.222 68.868 0.153 0.000 0.933 219 T HN 0.680 nan 8.240 nan 0.000 0.442 220 M N 4.112 123.763 119.600 0.086 0.000 2.243 220 M HA 0.586 5.066 4.480 0.001 0.000 0.324 220 M C -1.660 174.675 176.300 0.059 0.000 1.031 220 M CA -0.753 54.577 55.300 0.051 0.000 0.949 220 M CB 0.967 33.589 32.600 0.037 0.000 1.615 220 M HN 0.316 nan 8.290 nan 0.000 0.430 221 V N 4.125 124.064 119.914 0.041 0.000 2.304 221 V HA 0.433 4.553 4.120 0.001 0.000 0.278 221 V C -0.817 175.280 176.094 0.004 0.000 1.018 221 V CA -0.518 61.804 62.300 0.036 0.000 0.814 221 V CB 1.005 32.859 31.823 0.051 0.000 1.021 221 V HN 0.829 nan 8.190 nan 0.000 0.440 222 E N 3.492 123.688 120.200 -0.007 0.000 2.191 222 E HA 0.434 4.784 4.350 0.001 0.000 0.263 222 E C 0.282 176.844 176.600 -0.063 0.000 0.881 222 E CA -0.497 55.883 56.400 -0.034 0.000 0.757 222 E CB 1.823 31.510 29.700 -0.022 0.000 1.147 222 E HN 0.511 nan 8.360 nan 0.000 0.414 223 I N 2.368 122.860 120.570 -0.131 0.000 2.546 223 I HA -0.003 4.167 4.170 0.001 0.000 0.255 223 I C -0.011 175.962 176.117 -0.240 0.000 1.163 223 I CA 0.827 61.977 61.300 -0.250 0.000 1.457 223 I CB 0.507 38.236 38.000 -0.452 0.000 1.092 223 I HN 0.443 nan 8.210 nan 0.000 0.434 224 D N 0.225 120.547 120.400 -0.131 0.000 2.460 224 D HA 0.068 4.708 4.640 0.001 0.000 0.232 224 D C 0.696 177.029 176.300 0.056 0.000 1.079 224 D CA -0.229 53.782 54.000 0.019 0.000 0.864 224 D CB 1.736 42.568 40.800 0.054 0.000 1.048 224 D HN 0.064 nan 8.370 nan 0.000 0.523 225 Q N 3.506 123.360 119.800 0.089 0.000 2.181 225 Q HA -0.133 4.207 4.340 0.001 0.000 0.205 225 Q C 1.613 177.648 176.000 0.059 0.000 0.980 225 Q CA 1.721 57.563 55.803 0.064 0.000 0.862 225 Q CB 0.046 28.829 28.738 0.075 0.000 0.905 225 Q HN 0.616 nan 8.270 nan 0.000 0.429 226 M N -1.422 118.235 119.600 0.094 0.000 2.254 226 M HA -0.112 4.368 4.480 0.001 0.000 0.265 226 M C 1.857 178.189 176.300 0.053 0.000 1.066 226 M CA 0.780 56.142 55.300 0.104 0.000 1.123 226 M CB 0.077 32.777 32.600 0.166 0.000 1.388 226 M HN 0.092 nan 8.290 nan 0.000 0.425 227 V N 0.775 120.714 119.914 0.042 0.000 2.307 227 V HA -0.255 3.865 4.120 0.001 0.000 0.245 227 V C 2.190 178.252 176.094 -0.053 0.000 1.045 227 V CA 1.693 63.986 62.300 -0.013 0.000 1.024 227 V CB -0.496 31.321 31.823 -0.010 0.000 0.651 227 V HN 0.404 nan 8.190 nan 0.000 0.449 228 I N 0.271 120.821 120.570 -0.033 0.000 2.163 228 I HA -0.273 3.897 4.170 0.001 0.000 0.243 228 I C 2.281 178.355 176.117 -0.071 0.000 1.085 228 I CA 1.813 63.086 61.300 -0.045 0.000 1.347 228 I CB -0.472 37.516 38.000 -0.020 0.000 1.044 228 I HN 0.334 nan 8.210 nan 0.000 0.408 229 D N 0.640 121.002 120.400 -0.064 0.000 2.123 229 D HA -0.099 4.542 4.640 0.001 0.000 0.200 229 D C 2.203 178.396 176.300 -0.178 0.000 0.976 229 D CA 1.508 55.455 54.000 -0.088 0.000 0.831 229 D CB -0.570 40.208 40.800 -0.037 0.000 0.974 229 D HN 0.392 nan 8.370 nan 0.000 0.469 230 G N 0.252 108.896 108.800 -0.261 0.000 2.418 230 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 230 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 230 G C 1.886 176.636 174.900 -0.249 0.000 1.158 230 G CA 0.919 45.739 45.100 -0.466 0.000 0.771 230 G HN 0.315 nan 8.290 nan 0.000 0.545 231 C N 0.004 119.197 119.300 -0.179 0.000 2.457 231 C HA 0.122 4.583 4.460 0.001 0.000 0.278 231 C C 2.784 177.697 174.990 -0.127 0.000 1.309 231 C CA 0.735 59.681 59.018 -0.120 0.000 1.735 231 C CB -0.604 27.075 27.740 -0.102 0.000 1.992 231 C HN 0.452 nan 8.230 nan 0.000 0.493 232 K N 0.889 121.204 120.400 -0.142 0.000 2.063 232 K HA -0.207 4.113 4.320 0.001 0.000 0.208 232 K C 2.149 178.628 176.600 -0.202 0.000 1.048 232 K CA 1.512 57.713 56.287 -0.143 0.000 0.928 232 K CB -0.114 32.314 32.500 -0.120 0.000 0.713 232 K HN 0.431 nan 8.250 nan 0.000 0.442 233 K N -1.003 119.205 120.400 -0.320 0.000 2.186 233 K HA -0.067 4.253 4.320 0.001 0.000 0.202 233 K C 0.912 177.114 176.600 -0.663 0.000 1.052 233 K CA 1.088 57.033 56.287 -0.569 0.000 0.965 233 K CB 0.293 32.285 32.500 -0.847 0.000 0.746 233 K HN 0.114 nan 8.250 nan 0.000 0.457 234 Y N -1.376 118.857 120.300 -0.110 0.000 2.432 234 Y HA 0.297 4.848 4.550 0.001 0.000 0.252 234 Y C 0.045 175.904 175.900 -0.068 0.000 1.097 234 Y CA -0.401 57.649 58.100 -0.083 0.000 1.250 234 Y CB 0.819 39.223 38.460 -0.093 0.000 1.245 234 Y HN -0.137 nan 8.280 nan 0.000 0.522 235 M N 1.217 120.832 119.600 0.026 0.000 2.385 235 M HA 0.348 4.828 4.480 0.001 0.000 0.346 235 M C -0.029 176.253 176.300 -0.029 0.000 1.180 235 M CA 0.359 55.657 55.300 -0.004 0.000 1.154 235 M CB 0.543 33.118 32.600 -0.041 0.000 1.251 235 M HN 0.161 nan 8.290 nan 0.000 0.430 236 R N 1.593 122.085 120.500 -0.013 0.000 2.633 236 R HA 0.266 4.606 4.340 0.001 0.000 0.348 236 R C -0.277 176.008 176.300 -0.025 0.000 1.100 236 R CA -0.167 55.917 56.100 -0.028 0.000 1.068 236 R CB 0.498 30.785 30.300 -0.022 0.000 1.351 236 R HN 0.574 nan 8.270 nan 0.000 0.575 244 D N 0.157 120.562 120.400 0.008 0.000 2.203 244 D HA -0.100 4.540 4.640 0.001 0.000 0.199 244 D C -0.151 176.173 176.300 0.040 0.000 0.997 244 D CA 1.519 55.527 54.000 0.012 0.000 0.863 244 D CB -0.258 40.547 40.800 0.007 0.000 0.928 244 D HN 0.343 nan 8.370 nan 0.000 0.458 245 N N 0.205 118.958 118.700 0.089 0.000 2.392 245 N HA 0.211 4.952 4.740 0.001 0.000 0.283 245 N C 0.950 176.573 175.510 0.190 0.000 1.003 245 N CA -0.302 52.813 53.050 0.108 0.000 0.892 245 N CB 2.169 40.714 38.487 0.097 0.000 1.193 245 N HN -0.032 nan 8.380 nan 0.000 0.487 246 L N 0.768 122.069 121.223 0.129 0.000 2.551 246 L HA 0.047 4.387 4.340 0.001 0.000 0.228 246 L C 0.376 177.332 176.870 0.143 0.000 1.153 246 L CA 1.075 56.014 54.840 0.166 0.000 0.851 246 L CB -0.039 42.074 42.059 0.090 0.000 0.959 246 L HN 0.245 nan 8.230 nan 0.000 0.451 247 K N -0.838 119.546 120.400 -0.027 0.000 2.422 247 K HA 0.653 4.973 4.320 0.001 0.000 0.251 247 K C -0.257 175.996 176.600 -0.578 0.000 0.933 247 K CA -0.406 55.703 56.287 -0.297 0.000 0.798 247 K CB 2.409 34.820 32.500 -0.149 0.000 1.238 247 K HN -0.043 nan 8.250 nan 0.000 0.428 248 G N 0.074 108.258 108.800 -1.026 0.000 2.782 248 G HA2 0.100 4.060 3.960 0.001 0.000 0.304 248 G HA3 0.100 4.060 3.960 0.001 0.000 0.304 248 G C -0.178 174.468 174.900 -0.423 0.000 1.315 248 G CA -0.516 44.133 45.100 -0.750 0.000 0.791 248 G HN 0.643 nan 8.290 nan 0.000 0.519 249 D N -1.501 118.787 120.400 -0.187 0.000 2.149 249 D HA -0.151 4.490 4.640 0.001 0.000 0.198 249 D C 1.773 178.055 176.300 -0.030 0.000 0.990 249 D CA 1.952 55.912 54.000 -0.066 0.000 0.839 249 D CB -0.518 40.282 40.800 0.001 0.000 0.948 249 D HN 0.712 nan 8.370 nan 0.000 0.460 250 C N -1.742 117.569 119.300 0.018 0.000 3.486 250 C HA 0.651 5.111 4.460 0.001 0.000 0.264 250 C C -0.415 174.689 174.990 0.189 0.000 1.756 250 C CA -0.919 58.159 59.018 0.100 0.000 1.764 250 C CB -1.545 26.272 27.740 0.128 0.000 3.238 250 C HN 0.339 nan 8.230 nan 0.000 0.524 251 Y N 0.049 120.372 120.300 0.039 0.000 2.609 251 Y HA 0.757 5.308 4.550 0.001 0.000 0.336 251 Y C -1.342 174.584 175.900 0.043 0.000 1.129 251 Y CA -0.961 57.163 58.100 0.040 0.000 1.040 251 Y CB 0.753 39.227 38.460 0.022 0.000 1.310 251 Y HN 0.473 nan 8.280 nan 0.000 0.460 252 Q N 1.375 121.302 119.800 0.212 0.000 2.320 252 Q HA 0.713 5.053 4.340 0.001 0.000 0.272 252 Q C -2.281 173.843 176.000 0.206 0.000 1.023 252 Q CA -1.217 54.666 55.803 0.133 0.000 0.855 252 Q CB 2.805 31.583 28.738 0.066 0.000 1.367 252 Q HN 0.633 nan 8.270 nan 0.000 0.406 253 V N 3.460 123.484 119.914 0.184 0.000 2.370 253 V HA 0.405 4.525 4.120 0.001 0.000 0.279 253 V C -0.197 175.951 176.094 0.090 0.000 1.029 253 V CA -0.641 61.735 62.300 0.127 0.000 0.870 253 V CB 1.037 32.927 31.823 0.111 0.000 0.984 253 V HN 0.668 nan 8.190 nan 0.000 0.451 254 L N 5.608 126.880 121.223 0.080 0.000 2.272 254 L HA 0.520 4.861 4.340 0.001 0.000 0.289 254 L C -0.424 176.468 176.870 0.038 0.000 1.032 254 L CA -0.660 54.216 54.840 0.061 0.000 0.810 254 L CB 1.403 43.504 42.059 0.069 0.000 1.205 254 L HN 0.430 nan 8.230 nan 0.000 0.422 255 I N 3.308 123.897 120.570 0.031 0.000 2.260 255 I HA 0.338 4.508 4.170 0.001 0.000 0.297 255 I C 0.096 176.221 176.117 0.013 0.000 1.143 255 I CA 0.389 61.702 61.300 0.020 0.000 1.271 255 I CB -0.274 37.747 38.000 0.034 0.000 1.461 255 I HN 0.796 nan 8.210 nan 0.000 0.530 256 E N 3.186 123.380 120.200 -0.010 0.000 2.401 256 E HA 0.148 4.498 4.350 0.001 0.000 0.280 256 E C -1.401 175.173 176.600 -0.045 0.000 1.039 256 E CA -0.718 55.672 56.400 -0.016 0.000 0.814 256 E CB 1.940 31.634 29.700 -0.009 0.000 1.275 256 E HN 0.366 nan 8.360 nan 0.000 0.448 257 D N 1.527 121.900 120.400 -0.045 0.000 2.487 257 D HA -0.041 4.599 4.640 0.001 0.000 0.243 257 D C 1.263 177.556 176.300 -0.013 0.000 1.154 257 D CA 0.007 53.982 54.000 -0.041 0.000 0.876 257 D CB 0.785 41.581 40.800 -0.007 0.000 1.161 257 D HN 0.606 nan 8.370 nan 0.000 0.478 258 C N 4.447 123.747 119.300 -0.001 0.000 2.432 258 C HA -0.030 4.430 4.460 0.001 0.000 0.282 258 C C 2.542 177.554 174.990 0.037 0.000 1.388 258 C CA -0.375 58.654 59.018 0.018 0.000 1.777 258 C CB -0.932 26.825 27.740 0.027 0.000 1.882 258 C HN 0.641 nan 8.230 nan 0.000 0.520 259 I N 2.945 123.552 120.570 0.061 0.000 2.113 259 I HA -0.069 4.101 4.170 0.001 0.000 0.238 259 I C 0.225 176.365 176.117 0.039 0.000 1.070 259 I CA 1.771 63.121 61.300 0.083 0.000 1.332 259 I CB -2.500 35.585 38.000 0.142 0.000 1.044 259 I HN 0.234 nan 8.210 nan 0.000 0.402 260 P HA -0.096 nan 4.420 nan 0.000 0.216 260 P C 2.165 179.430 177.300 -0.059 0.000 1.150 260 P CA 1.305 64.397 63.100 -0.013 0.000 0.837 260 P CB -0.128 31.563 31.700 -0.015 0.000 0.786 261 V N 0.321 120.182 119.914 -0.089 0.000 2.261 261 V HA -0.232 3.888 4.120 0.001 0.000 0.246 261 V C 2.808 178.767 176.094 -0.225 0.000 1.047 261 V CA 1.614 63.778 62.300 -0.226 0.000 1.015 261 V CB -1.414 30.290 31.823 -0.198 0.000 0.642 261 V HN 0.004 nan 8.190 nan 0.000 0.446 262 L N -0.442 120.772 121.223 -0.016 0.000 2.043 262 L HA -0.264 4.077 4.340 0.001 0.000 0.212 262 L C 2.663 179.588 176.870 0.091 0.000 1.075 262 L CA 1.907 56.818 54.840 0.119 0.000 0.752 262 L CB -0.603 41.531 42.059 0.125 0.000 0.891 262 L HN 0.319 nan 8.230 nan 0.000 0.432 263 K N -0.496 119.923 120.400 0.032 0.000 2.063 263 K HA -0.238 4.083 4.320 0.001 0.000 0.208 263 K C 2.232 178.836 176.600 0.008 0.000 1.048 263 K CA 1.495 57.795 56.287 0.021 0.000 0.928 263 K CB -0.244 32.261 32.500 0.007 0.000 0.713 263 K HN 0.219 nan 8.250 nan 0.000 0.442 264 R N 0.129 120.599 120.500 -0.050 0.000 2.092 264 R HA -0.155 4.186 4.340 0.001 0.000 0.231 264 R C 1.895 178.202 176.300 0.012 0.000 1.119 264 R CA 1.324 57.384 56.100 -0.066 0.000 0.970 264 R CB -0.152 30.058 30.300 -0.150 0.000 0.864 264 R HN 0.162 nan 8.270 nan 0.000 0.440 265 Y N 0.386 120.741 120.300 0.091 0.000 2.181 265 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 265 Y C 2.475 178.419 175.900 0.073 0.000 1.146 265 Y CA 0.863 59.034 58.100 0.118 0.000 1.164 265 Y CB -0.894 37.715 38.460 0.247 0.000 0.982 265 Y HN 0.213 nan 8.280 nan 0.000 0.515 266 A N -0.075 122.880 122.820 0.224 0.000 1.908 266 A HA -0.253 4.067 4.320 0.001 0.000 0.218 266 A C 2.233 179.854 177.584 0.062 0.000 1.181 266 A CA 2.145 54.247 52.037 0.108 0.000 0.627 266 A CB -0.587 18.448 19.000 0.058 0.000 0.818 266 A HN 0.284 nan 8.150 nan 0.000 0.445 267 K N 0.888 121.321 120.400 0.056 0.000 2.097 267 K HA -0.152 4.168 4.320 0.001 0.000 0.206 267 K C 1.746 178.369 176.600 0.039 0.000 1.049 267 K CA 1.790 58.096 56.287 0.031 0.000 0.933 267 K CB -0.267 32.245 32.500 0.020 0.000 0.717 267 K HN 0.767 nan 8.250 nan 0.000 0.442 268 E N -0.975 119.266 120.200 0.068 0.000 2.494 268 E HA 0.056 4.407 4.350 0.001 0.000 0.193 268 E C 0.666 177.291 176.600 0.041 0.000 1.074 268 E CA 0.515 56.952 56.400 0.062 0.000 0.867 268 E CB -0.243 29.512 29.700 0.092 0.000 0.924 268 E HN 0.304 nan 8.360 nan 0.000 0.502 269 G N 2.067 110.889 108.800 0.037 0.000 2.233 269 G HA2 -0.357 3.603 3.960 0.001 0.000 0.270 269 G HA3 -0.357 3.603 3.960 0.001 0.000 0.270 269 G C 0.127 175.013 174.900 -0.024 0.000 1.011 269 G CA 0.361 45.466 45.100 0.009 0.000 0.762 269 G HN 0.287 nan 8.290 nan 0.000 0.511 270 R N 0.403 120.890 120.500 -0.023 0.000 2.537 270 R HA 0.353 4.693 4.340 0.001 0.000 0.280 270 R C 0.098 176.248 176.300 -0.250 0.000 1.058 270 R CA 0.454 56.432 56.100 -0.204 0.000 1.057 270 R CB 0.377 30.485 30.300 -0.320 0.000 0.973 270 R HN 0.537 nan 8.270 nan 0.000 0.438 271 E N 2.608 122.570 120.200 -0.397 0.000 2.275 271 E HA 0.267 4.617 4.350 0.001 0.000 0.270 271 E C -1.207 175.140 176.600 -0.422 0.000 0.882 271 E CA -0.517 55.732 56.400 -0.251 0.000 0.758 271 E CB 1.657 31.300 29.700 -0.095 0.000 1.195 271 E HN 0.280 nan 8.360 nan 0.000 0.419 272 F N 1.125 121.063 119.950 -0.021 0.000 2.470 272 F HA 0.224 4.751 4.527 0.001 0.000 0.329 272 F C 1.507 177.283 175.800 -0.040 0.000 1.072 272 F CA -0.628 57.363 58.000 -0.015 0.000 0.989 272 F CB 1.052 40.066 39.000 0.024 0.000 1.193 272 F HN 0.430 nan 8.300 nan 0.000 0.481 273 D N 0.529 120.984 120.400 0.091 0.000 2.178 273 D HA -0.138 4.502 4.640 0.001 0.000 0.202 273 D C -0.464 175.579 176.300 -0.428 0.000 0.974 273 D CA 1.858 55.741 54.000 -0.194 0.000 0.841 273 D CB 0.089 40.754 40.800 -0.224 0.000 0.953 273 D HN 0.297 nan 8.370 nan 0.000 0.478 274 Y N -0.929 119.511 120.300 0.233 0.000 2.504 274 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 274 Y C -0.386 175.635 175.900 0.200 0.000 1.023 274 Y CA -0.939 57.295 58.100 0.224 0.000 1.020 274 Y CB 2.244 40.903 38.460 0.332 0.000 1.282 274 Y HN -0.426 nan 8.280 nan 0.000 0.454 275 V N 4.759 124.874 119.914 0.335 0.000 2.531 275 V HA 0.493 4.613 4.120 0.001 0.000 0.301 275 V C -0.626 175.536 176.094 0.114 0.000 1.034 275 V CA -0.788 61.631 62.300 0.198 0.000 0.865 275 V CB 1.810 33.797 31.823 0.273 0.000 0.995 275 V HN 0.583 nan 8.190 nan 0.000 0.424 276 I N 4.412 125.021 120.570 0.064 0.000 2.382 276 I HA 0.382 4.552 4.170 0.001 0.000 0.285 276 I C -0.164 175.921 176.117 -0.053 0.000 1.007 276 I CA -0.455 60.859 61.300 0.023 0.000 1.142 276 I CB 1.609 39.680 38.000 0.118 0.000 1.289 276 I HN 0.517 nan 8.210 nan 0.000 0.453 277 N N 5.269 123.857 118.700 -0.185 0.000 2.521 277 N HA 0.049 4.790 4.740 0.001 0.000 0.236 277 N C -0.375 175.144 175.510 0.016 0.000 1.067 277 N CA 0.049 53.057 53.050 -0.071 0.000 0.939 277 N CB 0.664 39.119 38.487 -0.053 0.000 1.201 277 N HN 0.460 nan 8.380 nan 0.000 0.511 278 D N 3.837 124.269 120.400 0.052 0.000 2.738 278 D HA 0.222 4.862 4.640 0.001 0.000 0.246 278 D C 0.198 176.536 176.300 0.063 0.000 1.270 278 D CA -0.272 53.794 54.000 0.111 0.000 0.833 278 D CB -0.162 40.718 40.800 0.133 0.000 1.040 278 D HN 0.485 nan 8.370 nan 0.000 0.487 279 L N 0.227 121.470 121.223 0.033 0.000 2.476 279 L HA 0.264 4.604 4.340 0.001 0.000 0.255 279 L C 1.386 178.254 176.870 -0.004 0.000 1.218 279 L CA -0.613 54.223 54.840 -0.006 0.000 0.819 279 L CB 0.377 42.411 42.059 -0.042 0.000 1.119 279 L HN 0.103 nan 8.230 nan 0.000 0.485 280 T N -1.758 112.780 114.554 -0.028 0.000 2.795 280 T HA 0.127 4.477 4.350 0.001 0.000 0.314 280 T C 1.155 175.839 174.700 -0.027 0.000 1.069 280 T CA -0.153 61.930 62.100 -0.029 0.000 1.071 280 T CB 0.888 69.737 68.868 -0.032 0.000 0.988 280 T HN 0.666 nan 8.240 nan 0.000 0.543 281 A N 1.339 124.151 122.820 -0.013 0.000 1.908 281 A HA 0.121 4.441 4.320 0.001 0.000 0.218 281 A C 1.236 178.785 177.584 -0.059 0.000 1.181 281 A CA 1.069 53.102 52.037 -0.008 0.000 0.627 281 A CB -0.655 18.364 19.000 0.032 0.000 0.818 281 A HN 0.749 nan 8.150 nan 0.000 0.445 282 V N 2.005 121.889 119.914 -0.049 0.000 2.318 282 V HA 0.282 4.402 4.120 0.001 0.000 0.271 282 V C -2.488 173.582 176.094 -0.040 0.000 1.030 282 V CA -1.776 60.491 62.300 -0.054 0.000 0.844 282 V CB 0.922 32.735 31.823 -0.017 0.000 1.015 282 V HN 0.200 nan 8.190 nan 0.000 0.460 283 P HA 0.243 nan 4.420 nan 0.000 0.269 283 P C -0.150 177.204 177.300 0.090 0.000 1.215 283 P CA -0.150 62.887 63.100 -0.104 0.000 0.780 283 P CB 0.690 32.160 31.700 -0.383 0.000 0.898 284 I N 1.010 121.631 120.570 0.085 0.000 2.474 284 I HA 0.160 4.331 4.170 0.001 0.000 0.287 284 I C 0.890 177.140 176.117 0.220 0.000 1.048 284 I CA 0.428 61.804 61.300 0.126 0.000 1.383 284 I CB 0.661 38.678 38.000 0.030 0.000 1.412 284 I HN 0.259 nan 8.210 nan 0.000 0.531 285 S N 2.607 118.423 115.700 0.194 0.000 2.513 285 S HA 0.398 4.868 4.470 0.001 0.000 0.299 285 S C 0.625 175.275 174.600 0.083 0.000 1.087 285 S CA -0.606 57.655 58.200 0.101 0.000 1.012 285 S CB 1.291 64.447 63.200 -0.074 0.000 1.044 285 S HN 0.738 nan 8.310 nan 0.000 0.485 286 T N 0.471 115.064 114.554 0.065 0.000 3.086 286 T HA 0.255 4.605 4.350 0.001 0.000 0.250 286 T C 0.532 175.241 174.700 0.014 0.000 1.074 286 T CA -0.260 61.885 62.100 0.074 0.000 0.988 286 T CB -0.061 68.872 68.868 0.107 0.000 0.988 286 T HN 0.352 nan 8.240 nan 0.000 0.530 287 S N 3.625 119.303 115.700 -0.035 0.000 2.562 287 S HA 0.462 4.932 4.470 0.001 0.000 0.281 287 S C -1.667 172.904 174.600 -0.048 0.000 1.333 287 S CA -0.849 57.314 58.200 -0.062 0.000 1.052 287 S CB 0.389 63.513 63.200 -0.126 0.000 0.884 287 S HN 0.454 nan 8.310 nan 0.000 0.506 293 T N 1.591 116.094 114.554 -0.085 0.000 2.594 293 T HA -0.231 4.119 4.350 0.001 0.000 0.266 293 T C 1.122 175.623 174.700 -0.330 0.000 1.070 293 T CA 2.527 64.439 62.100 -0.313 0.000 1.166 293 T CB -0.590 67.869 68.868 -0.682 0.000 0.862 293 T HN 0.650 nan 8.240 nan 0.000 0.436 294 W N 1.146 122.494 121.300 0.081 0.000 2.388 294 W HA 0.030 4.691 4.660 0.001 0.000 0.294 294 W C 2.671 179.224 176.519 0.057 0.000 1.212 294 W CA 0.064 57.442 57.345 0.055 0.000 1.271 294 W CB -0.152 29.322 29.460 0.022 0.000 1.126 294 W HN 0.178 nan 8.180 nan 0.000 0.535 295 E N -0.118 120.225 120.200 0.238 0.000 2.106 295 E HA -0.181 4.170 4.350 0.001 0.000 0.192 295 E C 1.966 178.694 176.600 0.214 0.000 0.984 295 E CA 0.964 57.469 56.400 0.175 0.000 0.806 295 E CB -0.779 28.996 29.700 0.125 0.000 0.750 295 E HN 0.219 nan 8.360 nan 0.000 0.458 296 F N 1.650 121.607 119.950 0.010 0.000 2.134 296 F HA -0.120 4.407 4.527 0.000 0.000 0.299 296 F C 2.143 177.955 175.800 0.020 0.000 1.097 296 F CA 0.937 58.936 58.000 -0.002 0.000 1.264 296 F CB -0.658 38.321 39.000 -0.035 0.000 1.001 296 F HN -0.069 nan 8.300 nan 0.000 0.479 297 L N -0.301 120.954 121.223 0.052 0.000 2.046 297 L HA -0.220 4.120 4.340 0.001 0.000 0.208 297 L C 2.774 179.678 176.870 0.057 0.000 1.077 297 L CA 1.522 56.366 54.840 0.006 0.000 0.747 297 L CB -0.724 41.410 42.059 0.124 0.000 0.896 297 L HN 0.061 nan 8.230 nan 0.000 0.432 298 R N 0.420 120.972 120.500 0.087 0.000 2.073 298 R HA -0.217 4.123 4.340 0.001 0.000 0.234 298 R C 2.364 178.689 176.300 0.042 0.000 1.134 298 R CA 1.631 57.751 56.100 0.032 0.000 0.952 298 R CB -0.365 29.961 30.300 0.042 0.000 0.850 298 R HN 0.195 nan 8.270 nan 0.000 0.433 299 L N 1.508 122.793 121.223 0.104 0.000 1.990 299 L HA -0.197 4.143 4.340 0.001 0.000 0.213 299 L C 2.159 179.084 176.870 0.092 0.000 1.072 299 L CA 1.788 56.701 54.840 0.121 0.000 0.755 299 L CB -0.591 41.598 42.059 0.218 0.000 0.889 299 L HN 0.232 nan 8.230 nan 0.000 0.432 300 I N -1.114 119.501 120.570 0.074 0.000 2.163 300 I HA -0.364 3.806 4.170 0.001 0.000 0.243 300 I C 2.498 178.638 176.117 0.039 0.000 1.085 300 I CA 1.565 62.891 61.300 0.042 0.000 1.347 300 I CB -0.394 37.575 38.000 -0.052 0.000 1.044 300 I HN 0.297 nan 8.210 nan 0.000 0.408 301 L N 0.115 121.330 121.223 -0.013 0.000 2.046 301 L HA -0.263 4.077 4.340 0.001 0.000 0.208 301 L C 2.265 179.068 176.870 -0.111 0.000 1.077 301 L CA 1.403 56.154 54.840 -0.148 0.000 0.747 301 L CB -0.523 41.415 42.059 -0.203 0.000 0.896 301 L HN 0.270 nan 8.230 nan 0.000 0.432 302 D N -0.112 120.278 120.400 -0.017 0.000 2.117 302 D HA -0.146 4.494 4.640 0.001 0.000 0.198 302 D C 2.343 178.690 176.300 0.079 0.000 0.982 302 D CA 1.103 55.140 54.000 0.062 0.000 0.828 302 D CB -0.001 40.843 40.800 0.074 0.000 0.967 302 D HN 0.181 nan 8.370 nan 0.000 0.464 303 L N 0.082 121.341 121.223 0.060 0.000 2.046 303 L HA -0.153 4.187 4.340 0.001 0.000 0.208 303 L C 2.521 179.455 176.870 0.107 0.000 1.077 303 L CA 0.932 55.815 54.840 0.072 0.000 0.747 303 L CB -0.357 41.753 42.059 0.085 0.000 0.896 303 L HN -0.030 nan 8.230 nan 0.000 0.432 304 S N -0.608 115.156 115.700 0.106 0.000 2.368 304 S HA -0.122 4.348 4.470 0.001 0.000 0.224 304 S C 1.994 176.674 174.600 0.133 0.000 1.029 304 S CA 1.146 59.437 58.200 0.151 0.000 0.988 304 S CB -0.126 63.194 63.200 0.200 0.000 0.838 304 S HN 0.275 nan 8.310 nan 0.000 0.462 305 M N 1.254 120.899 119.600 0.076 0.000 2.213 305 M HA -0.006 4.474 4.480 0.001 0.000 0.263 305 M C 1.877 178.349 176.300 0.288 0.000 1.062 305 M CA 1.334 56.734 55.300 0.167 0.000 1.105 305 M CB -1.117 31.586 32.600 0.173 0.000 1.385 305 M HN 0.128 nan 8.290 nan 0.000 0.417 306 K N 0.158 120.677 120.400 0.198 0.000 2.209 306 K HA -0.075 4.245 4.320 0.001 0.000 0.204 306 K C 1.560 178.222 176.600 0.102 0.000 1.048 306 K CA 0.966 57.271 56.287 0.031 0.000 0.940 306 K CB -0.024 32.405 32.500 -0.119 0.000 0.729 306 K HN 0.397 nan 8.250 nan 0.000 0.451 307 V N -1.366 118.658 119.914 0.183 0.000 3.376 307 V HA 0.295 4.415 4.120 0.001 0.000 0.313 307 V C -0.149 176.121 176.094 0.292 0.000 1.393 307 V CA -0.632 61.820 62.300 0.253 0.000 1.125 307 V CB -0.121 31.949 31.823 0.412 0.000 1.037 307 V HN -0.049 nan 8.190 nan 0.000 0.440 308 L N 1.880 123.237 121.223 0.223 0.000 2.275 308 L HA 0.521 4.861 4.340 0.001 0.000 0.288 308 L C 0.397 177.340 176.870 0.121 0.000 1.046 308 L CA -0.340 54.616 54.840 0.194 0.000 0.805 308 L CB 1.194 43.361 42.059 0.180 0.000 1.193 308 L HN 0.180 nan 8.230 nan 0.000 0.426 309 K N 2.342 122.784 120.400 0.071 0.000 2.319 309 K HA -0.016 4.305 4.320 0.001 0.000 0.265 309 K C 0.732 177.352 176.600 0.032 0.000 1.000 309 K CA 0.050 56.352 56.287 0.024 0.000 0.943 309 K CB 0.846 33.331 32.500 -0.026 0.000 0.950 309 K HN 0.621 nan 8.250 nan 0.000 0.485 310 Q N 2.005 121.824 119.800 0.031 0.000 2.152 310 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 310 Q C 0.800 176.821 176.000 0.036 0.000 0.985 310 Q CA 2.370 58.197 55.803 0.040 0.000 0.863 310 Q CB -0.037 28.720 28.738 0.032 0.000 0.904 310 Q HN 0.687 nan 8.270 nan 0.000 0.422 311 D N -1.454 118.946 120.400 -0.000 0.000 2.328 311 D HA 0.138 4.779 4.640 0.001 0.000 0.221 311 D C 0.731 176.988 176.300 -0.071 0.000 1.072 311 D CA 0.447 54.433 54.000 -0.025 0.000 0.850 311 D CB -0.554 40.220 40.800 -0.044 0.000 0.922 311 D HN 0.247 nan 8.370 nan 0.000 0.516 312 G N -0.265 108.494 108.800 -0.068 0.000 2.588 312 G HA2 0.467 4.427 3.960 0.001 0.000 0.281 312 G HA3 0.467 4.427 3.960 0.001 0.000 0.281 312 G C -0.445 174.419 174.900 -0.060 0.000 1.236 312 G CA -0.713 44.290 45.100 -0.162 0.000 0.969 312 G HN 0.091 nan 8.290 nan 0.000 0.504 313 K N -1.173 119.174 120.400 -0.088 0.000 2.435 313 K HA 0.381 4.701 4.320 0.001 0.000 0.251 313 K C -1.869 174.737 176.600 0.009 0.000 0.954 313 K CA -0.718 55.567 56.287 -0.003 0.000 0.820 313 K CB 2.732 35.162 32.500 -0.116 0.000 1.292 313 K HN 0.545 nan 8.250 nan 0.000 0.436 314 Y N 2.003 122.195 120.300 -0.180 0.000 2.393 314 Y HA 0.547 5.098 4.550 0.000 0.000 0.341 314 Y C -1.570 174.205 175.900 -0.208 0.000 0.988 314 Y CA -0.788 57.259 58.100 -0.089 0.000 1.078 314 Y CB 0.817 39.305 38.460 0.048 0.000 1.203 314 Y HN 0.409 nan 8.280 nan 0.000 0.453 315 F N 2.960 122.813 119.950 -0.163 0.000 2.563 315 F HA 0.723 5.250 4.527 0.000 0.000 0.316 315 F C 0.053 175.689 175.800 -0.273 0.000 1.076 315 F CA -0.670 57.303 58.000 -0.045 0.000 0.921 315 F CB 2.435 41.461 39.000 0.044 0.000 1.209 315 F HN 0.485 nan 8.300 nan 0.000 0.462 316 T N 0.995 115.672 114.554 0.206 0.000 2.830 316 T HA 0.410 4.760 4.350 0.001 0.000 0.322 316 T C -1.785 173.049 174.700 0.223 0.000 1.501 316 T CA -0.844 61.328 62.100 0.120 0.000 1.036 316 T CB 1.267 70.153 68.868 0.029 0.000 1.379 316 T HN 0.633 nan 8.240 nan 0.000 0.493 317 Q N 1.593 121.438 119.800 0.075 0.000 2.327 317 Q HA 0.653 4.993 4.340 0.001 0.000 0.254 317 Q C 0.800 176.759 176.000 -0.067 0.000 0.952 317 Q CA 0.064 55.736 55.803 -0.217 0.000 0.884 317 Q CB 1.131 29.823 28.738 -0.077 0.000 1.224 317 Q HN 0.730 nan 8.270 nan 0.000 0.422 318 G N 1.690 110.407 108.800 -0.138 0.000 2.651 318 G HA2 0.211 4.171 3.960 0.001 0.000 0.226 318 G HA3 0.211 4.171 3.960 0.001 0.000 0.226 318 G C -0.161 174.550 174.900 -0.315 0.000 1.542 318 G CA 0.206 45.236 45.100 -0.116 0.000 0.868 318 G HN 0.651 nan 8.290 nan 0.000 0.588 319 N N -2.586 115.685 118.700 -0.714 0.000 3.356 319 N HA 0.047 4.788 4.740 0.001 0.000 0.246 319 N C -1.078 173.358 175.510 -1.790 0.000 1.480 319 N CA -0.377 52.003 53.050 -1.116 0.000 0.877 319 N CB 0.810 39.009 38.487 -0.479 0.000 1.431 319 N HN 0.411 nan 8.380 nan 0.000 0.500 320 C N 1.825 120.120 119.300 -1.674 0.000 2.611 320 C HA 0.174 4.635 4.460 0.001 0.000 0.416 320 C C 2.670 177.401 174.990 -0.433 0.000 1.366 320 C CA 0.219 58.688 59.018 -0.915 0.000 1.761 320 C CB -1.061 26.441 27.740 -0.396 0.000 2.619 320 C HN 0.382 nan 8.230 nan 0.000 0.606 321 V N 3.759 123.545 119.914 -0.213 0.000 2.490 321 V HA -0.099 4.021 4.120 0.001 0.000 0.250 321 V C 1.971 178.025 176.094 -0.067 0.000 1.061 321 V CA 2.211 64.446 62.300 -0.108 0.000 1.064 321 V CB -0.900 30.910 31.823 -0.021 0.000 0.670 321 V HN 0.900 nan 8.190 nan 0.000 0.461 322 N N 0.798 119.470 118.700 -0.048 0.000 2.520 322 N HA 0.085 4.825 4.740 0.001 0.000 0.185 322 N C 0.832 176.326 175.510 -0.026 0.000 1.068 322 N CA 0.815 53.853 53.050 -0.020 0.000 0.911 322 N CB -0.450 38.040 38.487 0.006 0.000 0.961 322 N HN 0.520 nan 8.380 nan 0.000 0.446 323 L N 1.775 122.963 121.223 -0.058 0.000 2.536 323 L HA 0.118 4.459 4.340 0.001 0.000 0.242 323 L C 1.675 178.532 176.870 -0.021 0.000 1.280 323 L CA -0.207 54.612 54.840 -0.036 0.000 1.221 323 L CB -0.293 41.735 42.059 -0.051 0.000 1.449 323 L HN 0.132 nan 8.230 nan 0.000 0.405 324 T N -3.068 111.480 114.554 -0.010 0.000 2.788 324 T HA -0.221 4.130 4.350 0.001 0.000 0.268 324 T C 1.422 176.120 174.700 -0.004 0.000 1.044 324 T CA 1.311 63.410 62.100 -0.001 0.000 1.139 324 T CB 0.087 68.957 68.868 0.002 0.000 0.867 324 T HN 0.439 nan 8.240 nan 0.000 0.454 325 E N 1.439 121.636 120.200 -0.006 0.000 2.051 325 E HA 0.077 4.428 4.350 0.001 0.000 0.192 325 E C 2.636 179.207 176.600 -0.049 0.000 0.991 325 E CA 1.211 57.596 56.400 -0.026 0.000 0.799 325 E CB -0.527 29.168 29.700 -0.009 0.000 0.748 325 E HN 0.675 nan 8.360 nan 0.000 0.449 326 A N 0.636 123.473 122.820 0.028 0.000 1.933 326 A HA -0.175 4.145 4.320 0.001 0.000 0.218 326 A C 2.155 179.778 177.584 0.066 0.000 1.175 326 A CA 1.141 53.248 52.037 0.118 0.000 0.628 326 A CB -0.631 18.502 19.000 0.222 0.000 0.814 326 A HN 0.173 nan 8.150 nan 0.000 0.444 327 L N -0.986 120.267 121.223 0.050 0.000 2.093 327 L HA -0.130 4.210 4.340 0.001 0.000 0.208 327 L C 2.897 179.812 176.870 0.076 0.000 1.085 327 L CA 1.416 56.323 54.840 0.112 0.000 0.755 327 L CB -0.400 41.727 42.059 0.113 0.000 0.904 327 L HN 0.485 nan 8.230 nan 0.000 0.435 328 S N 0.009 115.699 115.700 -0.017 0.000 2.383 328 S HA -0.105 4.365 4.470 0.001 0.000 0.227 328 S C 1.974 176.442 174.600 -0.221 0.000 1.026 328 S CA 1.057 59.211 58.200 -0.076 0.000 0.981 328 S CB -0.110 63.045 63.200 -0.074 0.000 0.818 328 S HN 0.291 nan 8.310 nan 0.000 0.472 329 L N -0.205 120.780 121.223 -0.396 0.000 2.109 329 L HA -0.019 4.321 4.340 0.001 0.000 0.207 329 L C 2.332 178.781 176.870 -0.703 0.000 1.086 329 L CA 1.396 55.773 54.840 -0.772 0.000 0.760 329 L CB -0.594 40.596 42.059 -1.449 0.000 0.910 329 L HN 0.419 nan 8.230 nan 0.000 0.437 330 Y N 1.336 121.315 120.300 -0.534 0.000 2.114 330 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 330 Y C 2.427 178.139 175.900 -0.315 0.000 1.143 330 Y CA 1.856 59.831 58.100 -0.208 0.000 1.135 330 Y CB -0.157 38.242 38.460 -0.102 0.000 0.980 330 Y HN 0.169 nan 8.280 nan 0.000 0.499 331 E N -0.080 119.882 120.200 -0.396 0.000 2.153 331 E HA -0.250 4.100 4.350 0.001 0.000 0.194 331 E C 2.117 178.457 176.600 -0.434 0.000 0.988 331 E CA 1.090 57.163 56.400 -0.544 0.000 0.811 331 E CB -0.206 29.352 29.700 -0.237 0.000 0.746 331 E HN 0.649 nan 8.360 nan 0.000 0.466 332 E N 0.869 120.876 120.200 -0.322 0.000 2.097 332 E HA -0.272 4.078 4.350 0.001 0.000 0.196 332 E C 1.906 178.340 176.600 -0.278 0.000 1.000 332 E CA 1.157 57.401 56.400 -0.259 0.000 0.804 332 E CB 0.155 29.706 29.700 -0.249 0.000 0.740 332 E HN 0.155 nan 8.360 nan 0.000 0.454 333 Q N 0.057 119.651 119.800 -0.343 0.000 2.291 333 Q HA -0.079 4.261 4.340 0.001 0.000 0.205 333 Q C 2.334 178.128 176.000 -0.343 0.000 0.970 333 Q CA 0.659 56.293 55.803 -0.281 0.000 0.876 333 Q CB -0.108 28.510 28.738 -0.200 0.000 0.935 333 Q HN 0.447 nan 8.270 nan 0.000 0.455 334 L N -0.378 120.548 121.223 -0.494 0.000 2.275 334 L HA -0.069 4.271 4.340 0.001 0.000 0.215 334 L C 1.844 178.540 176.870 -0.289 0.000 1.119 334 L CA 0.993 55.553 54.840 -0.467 0.000 0.790 334 L CB -0.339 41.330 42.059 -0.650 0.000 0.919 334 L HN 0.207 nan 8.230 nan 0.000 0.443 335 G N -0.773 107.889 108.800 -0.230 0.000 3.141 335 G HA2 0.018 3.979 3.960 0.001 0.000 0.218 335 G HA3 0.018 3.979 3.960 0.001 0.000 0.218 335 G C 1.111 175.935 174.900 -0.127 0.000 1.170 335 G CA -0.308 44.700 45.100 -0.152 0.000 0.769 335 G HN 0.253 nan 8.290 nan 0.000 0.546 336 R N 0.109 120.528 120.500 -0.134 0.000 2.700 336 R HA 0.345 4.686 4.340 0.001 0.000 0.399 336 R C -0.328 175.930 176.300 -0.069 0.000 1.115 336 R CA -0.187 55.860 56.100 -0.088 0.000 1.058 336 R CB 0.385 30.639 30.300 -0.077 0.000 1.389 336 R HN 0.225 nan 8.270 nan 0.000 0.582 337 L N -0.259 120.909 121.223 -0.090 0.000 2.376 337 L HA 0.319 4.659 4.340 0.001 0.000 0.267 337 L C 1.489 178.343 176.870 -0.028 0.000 1.035 337 L CA -1.024 53.784 54.840 -0.054 0.000 0.800 337 L CB 0.312 42.301 42.059 -0.117 0.000 1.290 337 L HN 0.121 nan 8.230 nan 0.000 0.462 338 Y N 0.275 120.545 120.300 -0.051 0.000 2.352 338 Y HA 0.000 4.551 4.550 0.001 0.000 0.292 338 Y C 0.836 176.715 175.900 -0.034 0.000 1.136 338 Y CA -0.609 57.471 58.100 -0.034 0.000 1.227 338 Y CB -0.423 38.024 38.460 -0.021 0.000 0.991 338 Y HN 0.540 nan 8.280 nan 0.000 0.545 339 C N 0.352 119.171 119.300 -0.801 0.000 2.779 339 C HA 0.732 5.192 4.460 0.001 0.000 0.314 339 C C -2.663 172.103 174.990 -0.372 0.000 1.231 339 C CA -2.788 55.821 59.018 -0.682 0.000 1.652 339 C CB 1.715 28.825 27.740 -1.051 0.000 2.198 339 C HN 0.266 nan 8.230 nan 0.000 0.483 340 P HA 0.400 nan 4.420 nan 0.000 0.275 340 P C -0.282 176.898 177.300 -0.199 0.000 1.227 340 P CA 0.324 63.313 63.100 -0.185 0.000 0.781 340 P CB 1.173 32.796 31.700 -0.128 0.000 0.906 341 V N -0.391 119.402 119.914 -0.202 0.000 3.126 341 V HA 0.674 4.795 4.120 0.001 0.000 0.314 341 V C -0.488 175.428 176.094 -0.297 0.000 1.138 341 V CA -0.938 61.209 62.300 -0.254 0.000 1.034 341 V CB 2.336 34.007 31.823 -0.254 0.000 1.075 341 V HN 0.474 nan 8.190 nan 0.000 0.442 342 E N 0.810 120.658 120.200 -0.587 0.000 2.336 342 E HA 0.761 5.112 4.350 0.001 0.000 0.267 342 E C -1.664 174.343 176.600 -0.988 0.000 0.906 342 E CA -0.494 55.447 56.400 -0.765 0.000 0.781 342 E CB 2.876 32.001 29.700 -0.958 0.000 1.261 342 E HN 0.784 nan 8.360 nan 0.000 0.436 343 F N -1.258 118.199 119.950 -0.821 0.000 2.686 343 F HA 0.696 5.224 4.527 0.001 0.000 0.311 343 F C -0.996 174.804 175.800 -0.001 0.000 1.128 343 F CA -0.855 56.895 58.000 -0.417 0.000 0.946 343 F CB 1.388 40.366 39.000 -0.036 0.000 1.336 343 F HN 0.358 nan 8.300 nan 0.000 0.457 344 S N 0.501 116.439 115.700 0.396 0.000 2.595 344 S HA 0.813 5.283 4.470 0.001 0.000 0.281 344 S C -1.690 173.111 174.600 0.335 0.000 1.117 344 S CA -1.029 57.342 58.200 0.285 0.000 0.873 344 S CB 2.307 65.721 63.200 0.356 0.000 1.108 344 S HN 1.050 nan 8.310 nan 0.000 0.477 345 K N 0.297 120.781 120.400 0.141 0.000 2.435 345 K HA 0.713 5.034 4.320 0.001 0.000 0.251 345 K C -1.323 175.292 176.600 0.024 0.000 0.954 345 K CA -0.770 55.506 56.287 -0.019 0.000 0.820 345 K CB 2.085 34.407 32.500 -0.297 0.000 1.292 345 K HN 0.874 nan 8.250 nan 0.000 0.436 346 E N 2.226 122.452 120.200 0.043 0.000 2.340 346 E HA 0.436 4.787 4.350 0.001 0.000 0.273 346 E C -1.186 175.479 176.600 0.110 0.000 0.891 346 E CA -1.017 55.424 56.400 0.067 0.000 0.757 346 E CB 1.699 31.439 29.700 0.066 0.000 1.231 346 E HN 0.541 nan 8.360 nan 0.000 0.439 347 I N 2.339 122.963 120.570 0.091 0.000 2.331 347 I HA 0.342 4.512 4.170 0.001 0.000 0.292 347 I C -0.720 175.486 176.117 0.147 0.000 0.998 347 I CA -1.023 60.355 61.300 0.130 0.000 1.267 347 I CB 1.558 39.607 38.000 0.081 0.000 1.386 347 I HN 0.351 nan 8.210 nan 0.000 0.476 348 V N 5.557 125.619 119.914 0.247 0.000 2.735 348 V HA 0.247 4.367 4.120 0.001 0.000 0.310 348 V C -0.612 175.600 176.094 0.197 0.000 1.061 348 V CA -0.742 61.656 62.300 0.163 0.000 0.913 348 V CB 2.192 34.063 31.823 0.080 0.000 1.005 348 V HN 0.857 nan 8.190 nan 0.000 0.428 349 C N 5.911 125.265 119.300 0.090 0.000 2.225 349 C HA 0.633 5.094 4.460 0.001 0.000 0.328 349 C C 0.049 175.040 174.990 0.000 0.000 1.187 349 C CA -0.320 58.745 59.018 0.077 0.000 1.665 349 C CB -0.683 27.089 27.740 0.053 0.000 2.253 349 C HN 0.665 nan 8.230 nan 0.000 0.497 350 V N 10.657 130.543 119.914 -0.047 0.000 2.364 350 V HA 0.263 4.384 4.120 0.001 0.000 0.272 350 V C -1.233 174.727 176.094 -0.224 0.000 1.036 350 V CA -1.059 61.083 62.300 -0.263 0.000 0.880 350 V CB 1.450 32.820 31.823 -0.755 0.000 0.991 350 V HN 0.711 nan 8.190 nan 0.000 0.460 351 P HA -0.217 nan 4.420 nan 0.000 0.215 351 P C 1.816 178.860 177.300 -0.426 0.000 1.163 351 P CA 2.003 65.055 63.100 -0.080 0.000 0.894 351 P CB 0.098 31.853 31.700 0.091 0.000 0.791 352 S N -2.734 112.531 115.700 -0.726 0.000 2.515 352 S HA -0.116 4.354 4.470 0.001 0.000 0.231 352 S C 1.933 176.415 174.600 -0.197 0.000 0.987 352 S CA 0.434 58.004 58.200 -1.050 0.000 0.936 352 S CB -1.493 61.315 63.200 -0.653 0.000 0.766 352 S HN 0.238 nan 8.310 nan 0.000 0.528 353 Y N 1.140 121.284 120.300 -0.261 0.000 2.337 353 Y HA 0.221 4.771 4.550 0.000 0.000 0.293 353 Y C 1.054 176.954 175.900 -0.001 0.000 1.123 353 Y CA 0.209 58.232 58.100 -0.128 0.000 1.201 353 Y CB -0.115 38.251 38.460 -0.156 0.000 1.011 353 Y HN 0.134 nan 8.280 nan 0.000 0.545 354 L N 1.398 122.698 121.223 0.129 0.000 4.040 354 L HA -0.288 4.052 4.340 0.001 0.000 0.410 354 L C -0.678 176.282 176.870 0.149 0.000 1.187 354 L CA 0.828 55.718 54.840 0.084 0.000 0.956 354 L CB -2.452 39.594 42.059 -0.022 0.000 2.022 354 L HN 0.441 nan 8.230 nan 0.000 0.897 355 E N -1.437 118.903 120.200 0.233 0.000 2.388 355 E HA 0.617 4.967 4.350 0.001 0.000 0.282 355 E C -0.797 176.023 176.600 0.366 0.000 1.026 355 E CA -1.172 55.390 56.400 0.270 0.000 0.820 355 E CB 1.322 31.203 29.700 0.302 0.000 1.226 355 E HN 0.090 nan 8.360 nan 0.000 0.432 356 L N 1.631 123.026 121.223 0.286 0.000 2.417 356 L HA 0.421 4.761 4.340 0.001 0.000 0.268 356 L C -0.267 176.845 176.870 0.404 0.000 1.158 356 L CA -0.301 54.714 54.840 0.293 0.000 0.819 356 L CB 0.645 42.806 42.059 0.170 0.000 1.112 356 L HN 0.448 nan 8.230 nan 0.000 0.458 357 W N 2.580 123.980 121.300 0.168 0.000 2.936 357 W HA 0.541 5.201 4.660 0.001 0.000 0.338 357 W C -1.436 175.142 176.519 0.099 0.000 1.121 357 W CA -0.615 56.812 57.345 0.136 0.000 1.209 357 W CB 2.142 31.739 29.460 0.229 0.000 1.420 357 W HN 0.060 nan 8.180 nan 0.000 0.516 358 V N 4.469 124.259 119.914 -0.207 0.000 2.532 358 V HA 0.467 4.588 4.120 0.001 0.000 0.295 358 V C -0.724 175.251 176.094 -0.198 0.000 1.041 358 V CA -0.355 61.867 62.300 -0.130 0.000 0.926 358 V CB 1.461 33.132 31.823 -0.254 0.000 0.992 358 V HN 0.305 nan 8.190 nan 0.000 0.457 359 F N 2.657 122.577 119.950 -0.050 0.000 2.551 359 F HA 0.628 5.155 4.527 0.000 0.000 0.316 359 F C -0.538 175.271 175.800 0.015 0.000 1.089 359 F CA -0.603 57.428 58.000 0.052 0.000 0.915 359 F CB 1.902 40.925 39.000 0.037 0.000 1.186 359 F HN 0.329 nan 8.300 nan 0.000 0.456 360 Y N 0.592 121.112 120.300 0.366 0.000 2.387 360 Y HA 0.553 5.103 4.550 0.001 0.000 0.336 360 Y C 0.103 176.292 175.900 0.480 0.000 1.067 360 Y CA -0.646 57.696 58.100 0.403 0.000 1.114 360 Y CB 2.256 40.944 38.460 0.381 0.000 1.208 360 Y HN 0.396 nan 8.280 nan 0.000 0.458 361 T N 3.227 118.171 114.554 0.650 0.000 2.792 361 T HA 0.615 4.966 4.350 0.001 0.000 0.280 361 T C -1.027 174.046 174.700 0.622 0.000 0.990 361 T CA -0.637 61.820 62.100 0.594 0.000 0.960 361 T CB 0.957 70.200 68.868 0.626 0.000 0.939 361 T HN 0.296 nan 8.240 nan 0.000 0.439 362 V N 3.995 124.209 119.914 0.499 0.000 2.656 362 V HA 0.811 4.932 4.120 0.001 0.000 0.307 362 V C -1.069 175.237 176.094 0.354 0.000 1.051 362 V CA -1.024 61.462 62.300 0.310 0.000 0.893 362 V CB 1.653 33.596 31.823 0.201 0.000 0.999 362 V HN 1.027 nan 8.190 nan 0.000 0.426 363 W N 2.207 123.555 121.300 0.080 0.000 3.062 363 W HA 0.779 5.439 4.660 0.000 0.000 0.336 363 W C -0.979 175.541 176.519 0.002 0.000 1.224 363 W CA -1.271 56.090 57.345 0.026 0.000 1.159 363 W CB 1.049 30.519 29.460 0.017 0.000 1.454 363 W HN 0.311 nan 8.180 nan 0.000 0.569 364 K N 2.313 122.801 120.400 0.146 0.000 2.350 364 K HA 0.140 4.460 4.320 0.001 0.000 0.279 364 K C 0.088 176.729 176.600 0.068 0.000 1.027 364 K CA -0.623 55.672 56.287 0.013 0.000 0.969 364 K CB 1.024 33.532 32.500 0.015 0.000 0.954 364 K HN 0.447 nan 8.250 nan 0.000 0.474 365 K N 1.760 122.137 120.400 -0.038 0.000 2.355 365 K HA 0.119 4.439 4.320 0.001 0.000 0.270 365 K C -0.315 176.310 176.600 0.042 0.000 1.003 365 K CA -0.264 56.029 56.287 0.010 0.000 0.957 365 K CB 0.627 33.096 32.500 -0.050 0.000 0.939 365 K HN 0.670 nan 8.250 nan 0.000 0.482 366 A N 3.521 126.382 122.820 0.069 0.000 2.520 366 A HA 0.032 4.352 4.320 0.001 0.000 0.235 366 A C -0.306 177.289 177.584 0.019 0.000 1.065 366 A CA 0.164 52.230 52.037 0.049 0.000 0.764 366 A CB 0.118 19.148 19.000 0.050 0.000 1.002 366 A HN 0.779 nan 8.150 nan 0.000 0.502 367 K N 2.390 122.799 120.400 0.014 0.000 2.266 367 K HA 0.382 4.702 4.320 0.001 0.000 0.274 367 K C -1.837 174.766 176.600 0.004 0.000 1.090 367 K CA -1.213 55.076 56.287 0.004 0.000 0.925 367 K CB 0.316 32.821 32.500 0.009 0.000 1.225 367 K HN 0.766 nan 8.250 nan 0.000 0.458 368 P HA 0.000 nan 4.420 nan 0.000 0.216 368 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 368 P CB 0.000 31.698 31.700 -0.004 0.000 0.726