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 3g5a_1_D DATA FIRST_RESID 0 DATA SEQUENCE VMRLGDAAEL CYNLTSSYLQ IAAESDSIIA QTQRAINTTK SILINETFPK DATA SEQUENCE WSPLNGEISF SYNGGKDCQV LLLLYLSCLW EYYIVKLSQS QFDGKFHRFP DATA SEQUENCE LTKLPTVFID HDDTFKTLEN FIEETSLRYS LSLYESDRDK CETMAEAFET DATA SEQUENCE FLQVFPETKA IVIGIRHTDP FGEHLKPIQK TDANWPDFYR LQPLLHWNLA DATA SEQUENCE NIWSFLLYSN EPICELYRYG FTSLGNVEET LPNPHLRKDK NSTPLKLNFE DATA SEQUENCE WEIENRYKHN EVTKAEPIPI ADEDLVKIEN LHEDYYPGWY LVDDKLERAG DATA SEQUENCE R 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.027 176.094 -0.111 0.000 1.182 0 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 0 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 1 M N 4.009 123.533 119.600 -0.125 0.000 2.363 1 M HA 0.587 5.067 4.480 -0.000 0.000 0.343 1 M C 0.363 176.611 176.300 -0.087 0.000 1.165 1 M CA -0.569 54.665 55.300 -0.111 0.000 1.046 1 M CB 1.810 34.334 32.600 -0.127 0.000 1.648 1 M HN 0.554 nan 8.290 nan 0.000 0.452 2 R N 1.267 121.720 120.500 -0.079 0.000 2.640 2 R HA -0.023 4.317 4.340 -0.000 0.000 0.270 2 R C 1.068 177.310 176.300 -0.096 0.000 1.024 2 R CA -0.352 55.710 56.100 -0.063 0.000 1.085 2 R CB 0.339 30.609 30.300 -0.050 0.000 0.963 2 R HN 0.594 nan 8.270 nan 0.000 0.426 3 L N 3.705 124.894 121.223 -0.056 0.000 2.013 3 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 3 L C 2.114 178.768 176.870 -0.361 0.000 1.073 3 L CA 2.539 57.331 54.840 -0.081 0.000 0.753 3 L CB -1.053 41.062 42.059 0.093 0.000 0.890 3 L HN 0.895 nan 8.230 nan 0.000 0.432 4 G N -1.056 107.406 108.800 -0.563 0.000 2.476 4 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 4 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 4 G C 1.290 175.808 174.900 -0.638 0.000 1.164 4 G CA 1.013 45.485 45.100 -1.046 0.000 0.768 4 G HN 0.469 nan 8.290 nan 0.000 0.560 5 D N 0.972 121.139 120.400 -0.389 0.000 2.117 5 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 5 D C 2.854 178.963 176.300 -0.318 0.000 0.987 5 D CA 1.269 55.067 54.000 -0.337 0.000 0.829 5 D CB -0.620 40.059 40.800 -0.202 0.000 0.961 5 D HN 0.312 nan 8.370 nan 0.000 0.460 6 A N 1.261 123.940 122.820 -0.235 0.000 1.883 6 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 6 A C 2.351 179.823 177.584 -0.187 0.000 1.186 6 A CA 2.608 54.559 52.037 -0.144 0.000 0.624 6 A CB -0.878 18.101 19.000 -0.036 0.000 0.822 6 A HN 0.248 nan 8.150 nan 0.000 0.444 7 A N -0.551 122.116 122.820 -0.254 0.000 1.877 7 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 7 A C 2.070 179.476 177.584 -0.297 0.000 1.186 7 A CA 1.915 53.862 52.037 -0.150 0.000 0.620 7 A CB -0.606 18.360 19.000 -0.057 0.000 0.822 7 A HN 0.686 nan 8.150 nan 0.000 0.443 8 E N -0.604 119.081 120.200 -0.859 0.000 2.110 8 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 8 E C 1.919 178.200 176.600 -0.531 0.000 0.988 8 E CA 1.270 56.844 56.400 -1.375 0.000 0.804 8 E CB -0.197 28.388 29.700 -1.858 0.000 0.745 8 E HN 0.473 nan 8.360 nan 0.000 0.458 9 L N 0.772 121.790 121.223 -0.342 0.000 2.012 9 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 9 L C 2.303 179.090 176.870 -0.137 0.000 1.073 9 L CA 1.845 56.591 54.840 -0.157 0.000 0.748 9 L CB -0.808 41.189 42.059 -0.103 0.000 0.891 9 L HN 0.275 nan 8.230 nan 0.000 0.431 10 C N -1.158 118.083 119.300 -0.099 0.000 2.425 10 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 10 C C 2.587 177.594 174.990 0.029 0.000 1.280 10 C CA 0.900 59.901 59.018 -0.029 0.000 1.744 10 C CB -1.274 26.467 27.740 0.002 0.000 1.989 10 C HN 0.738 nan 8.230 nan 0.000 0.491 11 Y N 2.666 122.939 120.300 -0.044 0.000 2.145 11 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 11 Y C 2.306 178.224 175.900 0.030 0.000 1.145 11 Y CA 1.958 60.090 58.100 0.053 0.000 1.148 11 Y CB -0.525 38.021 38.460 0.143 0.000 0.981 11 Y HN 0.320 nan 8.280 nan 0.000 0.507 12 N N 0.585 119.236 118.700 -0.081 0.000 2.216 12 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 12 N C 1.831 177.191 175.510 -0.251 0.000 1.017 12 N CA 1.673 54.668 53.050 -0.092 0.000 0.861 12 N CB -0.560 37.975 38.487 0.081 0.000 0.986 12 N HN 0.575 nan 8.380 nan 0.000 0.428 13 L N -0.638 120.279 121.223 -0.509 0.000 2.109 13 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 13 L C 1.959 178.798 176.870 -0.051 0.000 1.086 13 L CA 1.512 55.926 54.840 -0.709 0.000 0.760 13 L CB -1.338 40.232 42.059 -0.816 0.000 0.910 13 L HN -0.146 nan 8.230 nan 0.000 0.437 14 T N -0.365 114.209 114.554 0.033 0.000 2.821 14 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 14 T C 2.013 176.768 174.700 0.092 0.000 1.046 14 T CA 1.529 63.755 62.100 0.211 0.000 1.139 14 T CB -0.295 68.652 68.868 0.132 0.000 0.871 14 T HN 0.467 nan 8.240 nan 0.000 0.454 15 S N 1.222 116.848 115.700 -0.122 0.000 2.368 15 S HA -0.116 4.353 4.470 -0.000 0.000 0.225 15 S C 2.368 177.002 174.600 0.057 0.000 1.030 15 S CA 1.219 59.349 58.200 -0.118 0.000 0.999 15 S CB -0.517 62.504 63.200 -0.297 0.000 0.844 15 S HN 0.506 nan 8.310 nan 0.000 0.459 16 S N 0.162 115.941 115.700 0.131 0.000 2.359 16 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 16 S C 1.696 176.424 174.600 0.214 0.000 1.035 16 S CA 1.352 59.714 58.200 0.269 0.000 1.018 16 S CB -0.564 62.936 63.200 0.500 0.000 0.876 16 S HN 0.608 nan 8.310 nan 0.000 0.448 17 Y N 1.690 122.029 120.300 0.066 0.000 2.145 17 Y HA -0.037 4.513 4.550 -0.000 0.000 0.286 17 Y C 2.024 177.888 175.900 -0.061 0.000 1.145 17 Y CA 1.838 59.840 58.100 -0.162 0.000 1.148 17 Y CB -0.303 38.186 38.460 0.047 0.000 0.981 17 Y HN 0.240 nan 8.280 nan 0.000 0.507 18 L N -0.124 121.232 121.223 0.221 0.000 2.261 18 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 18 L C 1.986 178.865 176.870 0.016 0.000 1.114 18 L CA 1.354 56.263 54.840 0.114 0.000 0.777 18 L CB -0.446 41.673 42.059 0.100 0.000 0.910 18 L HN 0.352 nan 8.230 nan 0.000 0.440 19 Q N -0.416 119.390 119.800 0.011 0.000 2.424 19 Q HA 0.122 4.462 4.340 -0.000 0.000 0.204 19 Q C 0.414 176.383 176.000 -0.052 0.000 0.933 19 Q CA -0.019 55.786 55.803 0.003 0.000 0.929 19 Q CB 0.303 29.074 28.738 0.055 0.000 1.037 19 Q HN 0.455 nan 8.270 nan 0.000 0.511 20 I N 1.732 122.211 120.570 -0.151 0.000 2.668 20 I HA -0.066 4.104 4.170 -0.000 0.000 0.285 20 I C 0.196 176.167 176.117 -0.243 0.000 1.168 20 I CA -0.409 60.740 61.300 -0.252 0.000 1.424 20 I CB 0.592 38.268 38.000 -0.540 0.000 1.377 20 I HN 0.054 nan 8.210 nan 0.000 0.560 21 A N 6.639 129.335 122.820 -0.206 0.000 2.410 21 A HA 0.630 4.950 4.320 -0.000 0.000 0.292 21 A C 0.205 177.639 177.584 -0.251 0.000 1.232 21 A CA -0.131 51.801 52.037 -0.175 0.000 0.893 21 A CB -0.195 18.735 19.000 -0.117 0.000 1.131 21 A HN 0.828 nan 8.150 nan 0.000 0.530 22 A N 3.086 125.775 122.820 -0.219 0.000 2.435 22 A HA 0.660 4.980 4.320 -0.000 0.000 0.304 22 A C -0.205 177.289 177.584 -0.150 0.000 1.064 22 A CA -0.694 51.204 52.037 -0.231 0.000 0.727 22 A CB 0.774 19.618 19.000 -0.261 0.000 1.284 22 A HN 0.793 nan 8.150 nan 0.000 0.415 23 E N 0.674 120.793 120.200 -0.136 0.000 2.383 23 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 23 E C 1.114 177.666 176.600 -0.080 0.000 1.050 23 E CA 0.467 56.810 56.400 -0.095 0.000 0.896 23 E CB 0.793 30.441 29.700 -0.086 0.000 0.982 23 E HN 0.783 nan 8.360 nan 0.000 0.424 24 S N 1.871 117.534 115.700 -0.063 0.000 2.419 24 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 24 S C 1.054 175.625 174.600 -0.048 0.000 1.019 24 S CA 1.453 59.621 58.200 -0.053 0.000 0.982 24 S CB -0.135 63.039 63.200 -0.044 0.000 0.789 24 S HN 0.649 nan 8.310 nan 0.000 0.490 25 D N 2.064 122.436 120.400 -0.047 0.000 2.370 25 D HA 0.141 4.781 4.640 -0.000 0.000 0.230 25 D C 0.403 176.679 176.300 -0.041 0.000 1.143 25 D CA -0.037 53.939 54.000 -0.040 0.000 0.834 25 D CB -0.392 40.386 40.800 -0.036 0.000 0.944 25 D HN 0.487 nan 8.370 nan 0.000 0.504 26 S N -0.971 114.700 115.700 -0.050 0.000 2.651 26 S HA 0.411 4.881 4.470 -0.000 0.000 0.291 26 S C 1.414 176.003 174.600 -0.018 0.000 1.141 26 S CA -0.892 57.279 58.200 -0.047 0.000 1.027 26 S CB 1.347 64.498 63.200 -0.081 0.000 1.043 26 S HN 0.028 nan 8.310 nan 0.000 0.530 27 I N 1.050 121.631 120.570 0.017 0.000 2.194 27 I HA -0.223 3.947 4.170 -0.000 0.000 0.246 27 I C 2.119 178.294 176.117 0.098 0.000 1.093 27 I CA 1.551 62.900 61.300 0.083 0.000 1.355 27 I CB -0.469 37.641 38.000 0.185 0.000 1.046 27 I HN 0.673 nan 8.210 nan 0.000 0.413 28 I N 0.671 121.285 120.570 0.074 0.000 2.179 28 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 28 I C 2.789 178.918 176.117 0.020 0.000 1.088 28 I CA 1.517 62.852 61.300 0.058 0.000 1.357 28 I CB -0.464 37.428 38.000 -0.179 0.000 1.051 28 I HN 0.195 nan 8.210 nan 0.000 0.409 29 A N -0.257 122.533 122.820 -0.049 0.000 1.940 29 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 29 A C 2.314 179.876 177.584 -0.037 0.000 1.176 29 A CA 1.904 53.911 52.037 -0.051 0.000 0.631 29 A CB -0.705 18.254 19.000 -0.067 0.000 0.814 29 A HN 0.542 nan 8.150 nan 0.000 0.446 30 Q N -0.904 118.872 119.800 -0.040 0.000 2.119 30 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 30 Q C 1.935 177.845 176.000 -0.151 0.000 0.972 30 Q CA 1.880 57.636 55.803 -0.078 0.000 0.847 30 Q CB -0.181 28.519 28.738 -0.064 0.000 0.903 30 Q HN 0.624 nan 8.270 nan 0.000 0.433 31 T N 0.924 115.410 114.554 -0.113 0.000 2.821 31 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 31 T C 1.653 176.226 174.700 -0.211 0.000 1.046 31 T CA 1.318 63.249 62.100 -0.281 0.000 1.139 31 T CB -0.113 68.733 68.868 -0.037 0.000 0.871 31 T HN 0.392 nan 8.240 nan 0.000 0.454 32 Q N 0.789 120.622 119.800 0.055 0.000 2.096 32 Q HA -0.095 4.244 4.340 -0.000 0.000 0.204 32 Q C 2.607 178.585 176.000 -0.037 0.000 0.982 32 Q CA 1.300 57.145 55.803 0.069 0.000 0.850 32 Q CB -0.205 28.578 28.738 0.076 0.000 0.901 32 Q HN 0.477 nan 8.270 nan 0.000 0.422 33 R N 0.242 120.695 120.500 -0.078 0.000 2.096 33 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 33 R C 2.301 178.528 176.300 -0.122 0.000 1.127 33 R CA 1.161 57.207 56.100 -0.090 0.000 0.968 33 R CB -0.409 29.837 30.300 -0.089 0.000 0.861 33 R HN 0.219 nan 8.270 nan 0.000 0.440 34 A N 1.341 124.011 122.820 -0.250 0.000 1.898 34 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 34 A C 2.159 179.774 177.584 0.050 0.000 1.181 34 A CA 1.108 52.965 52.037 -0.299 0.000 0.620 34 A CB -0.433 17.773 19.000 -1.322 0.000 0.819 34 A HN 0.162 nan 8.150 nan 0.000 0.442 35 I N 0.209 120.758 120.570 -0.035 0.000 2.127 35 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 35 I C 2.151 178.339 176.117 0.118 0.000 1.075 35 I CA 1.418 62.803 61.300 0.142 0.000 1.334 35 I CB -0.468 37.529 38.000 -0.006 0.000 1.040 35 I HN 0.303 nan 8.210 nan 0.000 0.405 36 N N 0.224 118.954 118.700 0.051 0.000 2.166 36 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 36 N C 1.846 177.372 175.510 0.027 0.000 1.019 36 N CA 1.706 54.778 53.050 0.036 0.000 0.856 36 N CB -0.511 37.982 38.487 0.010 0.000 0.993 36 N HN 0.350 nan 8.380 nan 0.000 0.426 37 T N 0.296 114.853 114.554 0.005 0.000 2.737 37 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 37 T C 1.926 176.658 174.700 0.053 0.000 1.038 37 T CA 1.450 63.505 62.100 -0.075 0.000 1.144 37 T CB -0.473 68.148 68.868 -0.412 0.000 0.866 37 T HN 0.273 nan 8.240 nan 0.000 0.434 38 T N 2.073 116.783 114.554 0.259 0.000 2.684 38 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 38 T C 2.035 176.789 174.700 0.091 0.000 1.036 38 T CA 1.227 63.478 62.100 0.252 0.000 1.148 38 T CB -0.211 68.841 68.868 0.306 0.000 0.863 38 T HN 0.416 nan 8.240 nan 0.000 0.436 39 K N 0.880 121.326 120.400 0.078 0.000 2.032 39 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 39 K C 2.763 179.362 176.600 -0.002 0.000 1.048 39 K CA 1.495 57.805 56.287 0.038 0.000 0.927 39 K CB -0.342 32.200 32.500 0.070 0.000 0.712 39 K HN 0.184 nan 8.250 nan 0.000 0.441 40 S N 0.873 116.578 115.700 0.008 0.000 2.368 40 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 40 S C 1.958 176.538 174.600 -0.033 0.000 1.030 40 S CA 1.019 59.213 58.200 -0.009 0.000 0.999 40 S CB -0.254 62.941 63.200 -0.009 0.000 0.844 40 S HN 0.196 nan 8.310 nan 0.000 0.459 41 I N 1.240 121.795 120.570 -0.025 0.000 2.118 41 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 41 I C 2.320 178.371 176.117 -0.110 0.000 1.070 41 I CA 1.398 62.679 61.300 -0.031 0.000 1.327 41 I CB -0.368 37.642 38.000 0.016 0.000 1.034 41 I HN 0.319 nan 8.210 nan 0.000 0.405 42 L N 0.005 121.113 121.223 -0.191 0.000 2.005 42 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 42 L C 2.483 178.924 176.870 -0.715 0.000 1.072 42 L CA 1.559 56.090 54.840 -0.516 0.000 0.744 42 L CB -0.431 41.289 42.059 -0.564 0.000 0.895 42 L HN 0.188 nan 8.230 nan 0.000 0.433 43 I N -0.171 120.178 120.570 -0.368 0.000 2.286 43 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 43 I C 1.949 178.057 176.117 -0.015 0.000 1.104 43 I CA 1.024 62.247 61.300 -0.128 0.000 1.397 43 I CB -0.287 37.746 38.000 0.056 0.000 1.072 43 I HN 0.343 nan 8.210 nan 0.000 0.417 44 N N 0.342 119.022 118.700 -0.035 0.000 2.409 44 N HA -0.033 4.707 4.740 -0.000 0.000 0.174 44 N C 1.318 176.821 175.510 -0.013 0.000 1.037 44 N CA 0.842 53.891 53.050 -0.001 0.000 0.898 44 N CB 0.129 38.616 38.487 -0.000 0.000 1.010 44 N HN 0.481 nan 8.380 nan 0.000 0.445 45 E N -0.688 119.492 120.200 -0.034 0.000 2.465 45 E HA 0.160 4.509 4.350 -0.000 0.000 0.209 45 E C 0.728 177.333 176.600 0.009 0.000 0.951 45 E CA 0.392 56.782 56.400 -0.016 0.000 0.997 45 E CB 0.541 30.241 29.700 -0.001 0.000 1.025 45 E HN 0.127 nan 8.360 nan 0.000 0.500 46 T N 0.575 115.128 114.554 -0.002 0.000 3.082 46 T HA 0.038 4.388 4.350 -0.000 0.000 0.235 46 T C 1.353 176.209 174.700 0.261 0.000 0.991 46 T CA 0.152 62.339 62.100 0.145 0.000 1.220 46 T CB -0.246 68.645 68.868 0.039 0.000 0.909 46 T HN -0.026 nan 8.240 nan 0.000 0.424 47 F N 1.811 121.796 119.950 0.059 0.000 2.202 47 F HA 0.052 4.579 4.527 -0.000 0.000 0.301 47 F C -0.700 175.102 175.800 0.005 0.000 1.082 47 F CA 0.113 58.090 58.000 -0.038 0.000 1.313 47 F CB -2.282 36.586 39.000 -0.220 0.000 1.024 47 F HN 0.242 nan 8.300 nan 0.000 0.495 48 P HA -0.109 nan 4.420 nan 0.000 0.223 48 P C 1.253 178.505 177.300 -0.080 0.000 1.151 48 P CA 1.531 64.674 63.100 0.071 0.000 0.787 48 P CB -0.018 31.701 31.700 0.031 0.000 0.788 49 K N -2.445 117.831 120.400 -0.207 0.000 2.168 49 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 49 K C 0.355 176.531 176.600 -0.707 0.000 1.049 49 K CA 0.655 56.554 56.287 -0.647 0.000 0.974 49 K CB 0.233 31.983 32.500 -1.249 0.000 0.792 49 K HN 0.147 nan 8.250 nan 0.000 0.463 50 W N 1.117 122.449 121.300 0.054 0.000 2.839 50 W HA 0.276 4.936 4.660 -0.000 0.000 0.334 50 W C -0.380 176.170 176.519 0.052 0.000 1.064 50 W CA -1.284 56.097 57.345 0.059 0.000 1.236 50 W CB 1.395 30.897 29.460 0.071 0.000 1.405 50 W HN -0.153 nan 8.180 nan 0.000 0.478 51 S N 4.346 120.167 115.700 0.202 0.000 2.516 51 S HA 0.151 4.621 4.470 -0.000 0.000 0.282 51 S C -0.889 173.696 174.600 -0.025 0.000 1.286 51 S CA -0.796 57.426 58.200 0.036 0.000 1.066 51 S CB 0.811 64.036 63.200 0.042 0.000 0.884 51 S HN 0.229 nan 8.310 nan 0.000 0.491 52 P HA 0.084 nan 4.420 nan 0.000 0.245 52 P C 0.553 177.764 177.300 -0.149 0.000 1.212 52 P CA 0.444 63.383 63.100 -0.267 0.000 0.774 52 P CB -0.007 31.151 31.700 -0.903 0.000 0.999 53 L N -0.565 120.585 121.223 -0.120 0.000 2.672 53 L HA 0.211 4.551 4.340 -0.000 0.000 0.236 53 L C 1.275 178.129 176.870 -0.027 0.000 1.092 53 L CA 0.298 55.093 54.840 -0.077 0.000 0.887 53 L CB -0.377 41.635 42.059 -0.077 0.000 1.168 53 L HN 0.019 nan 8.230 nan 0.000 0.502 54 N N -0.048 118.652 118.700 0.000 0.000 2.282 54 N HA 0.162 4.902 4.740 -0.000 0.000 0.240 54 N C 1.037 176.566 175.510 0.033 0.000 1.182 54 N CA 0.383 53.444 53.050 0.019 0.000 0.874 54 N CB 0.868 39.372 38.487 0.029 0.000 1.126 54 N HN 0.159 nan 8.380 nan 0.000 0.516 55 G N 0.573 109.387 108.800 0.023 0.000 2.199 55 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 55 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 55 G C 0.775 175.694 174.900 0.032 0.000 0.982 55 G CA 0.469 45.575 45.100 0.011 0.000 0.632 55 G HN 0.436 nan 8.290 nan 0.000 0.529 56 E N -0.307 119.937 120.200 0.072 0.000 2.160 56 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 56 E C 1.032 177.668 176.600 0.060 0.000 0.991 56 E CA 0.818 57.282 56.400 0.107 0.000 0.810 56 E CB 0.070 29.893 29.700 0.206 0.000 0.742 56 E HN 0.676 nan 8.360 nan 0.000 0.466 57 I N 0.619 121.232 120.570 0.071 0.000 2.354 57 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 57 I C -0.118 176.020 176.117 0.034 0.000 0.989 57 I CA -0.426 60.902 61.300 0.046 0.000 1.188 57 I CB 1.950 40.048 38.000 0.164 0.000 1.342 57 I HN -0.157 nan 8.210 nan 0.000 0.457 58 S N 5.046 120.743 115.700 -0.005 0.000 2.621 58 S HA 0.547 5.016 4.470 -0.000 0.000 0.302 58 S C -0.908 173.668 174.600 -0.040 0.000 1.093 58 S CA -0.471 57.739 58.200 0.016 0.000 1.017 58 S CB 1.522 64.781 63.200 0.099 0.000 1.077 58 S HN 0.393 nan 8.310 nan 0.000 0.517 59 F N 2.108 121.967 119.950 -0.152 0.000 2.388 59 F HA 0.404 4.931 4.527 -0.000 0.000 0.358 59 F C 0.418 176.182 175.800 -0.060 0.000 1.122 59 F CA -0.326 57.559 58.000 -0.192 0.000 1.056 59 F CB 1.040 39.871 39.000 -0.282 0.000 1.155 59 F HN 0.429 nan 8.300 nan 0.000 0.461 60 S N 6.319 121.921 115.700 -0.163 0.000 2.430 60 S HA 0.184 4.654 4.470 -0.000 0.000 0.282 60 S C -1.262 173.514 174.600 0.293 0.000 1.186 60 S CA -0.044 58.205 58.200 0.081 0.000 1.060 60 S CB -0.332 62.874 63.200 0.009 0.000 0.966 60 S HN 0.555 nan 8.310 nan 0.000 0.501 61 Y N 5.675 126.156 120.300 0.302 0.000 2.338 61 Y HA 0.464 5.014 4.550 -0.000 0.000 0.333 61 Y C 0.154 176.194 175.900 0.233 0.000 0.968 61 Y CA -0.997 57.291 58.100 0.313 0.000 1.123 61 Y CB 1.017 39.651 38.460 0.291 0.000 1.165 61 Y HN 0.702 nan 8.280 nan 0.000 0.452 62 N N 3.033 121.573 118.700 -0.268 0.000 2.299 62 N HA 0.224 4.964 4.740 -0.000 0.000 0.246 62 N C 0.886 176.083 175.510 -0.522 0.000 1.254 62 N CA 0.285 53.132 53.050 -0.338 0.000 0.879 62 N CB 0.705 39.293 38.487 0.168 0.000 1.214 62 N HN 1.016 nan 8.380 nan 0.000 0.510 63 G N -0.785 107.404 108.800 -1.018 0.000 2.179 63 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 63 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 63 G C 0.479 175.377 174.900 -0.005 0.000 0.977 63 G CA 0.106 44.972 45.100 -0.391 0.000 0.641 63 G HN 0.784 nan 8.290 nan 0.000 0.533 64 G N 0.010 108.785 108.800 -0.042 0.000 2.667 64 G HA2 0.489 4.449 3.960 -0.000 0.000 0.250 64 G HA3 0.489 4.449 3.960 -0.000 0.000 0.250 64 G C 1.091 176.067 174.900 0.126 0.000 1.212 64 G CA 0.540 45.707 45.100 0.112 0.000 0.874 64 G HN 0.866 nan 8.290 nan 0.000 0.561 65 K N -0.507 119.943 120.400 0.084 0.000 2.063 65 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 65 K C 1.166 177.681 176.600 -0.141 0.000 1.048 65 K CA 1.888 58.073 56.287 -0.170 0.000 0.928 65 K CB -0.122 31.963 32.500 -0.693 0.000 0.713 65 K HN 0.428 nan 8.250 nan 0.000 0.442 66 D N 1.500 121.819 120.400 -0.136 0.000 2.103 66 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 66 D C 2.427 178.679 176.300 -0.080 0.000 0.978 66 D CA 1.685 55.591 54.000 -0.157 0.000 0.829 66 D CB -0.349 40.362 40.800 -0.149 0.000 0.981 66 D HN 0.551 nan 8.370 nan 0.000 0.464 67 C N 0.511 119.830 119.300 0.032 0.000 2.446 67 C HA 0.015 4.475 4.460 -0.000 0.000 0.279 67 C C 2.608 177.791 174.990 0.323 0.000 1.366 67 C CA 0.035 59.169 59.018 0.194 0.000 1.763 67 C CB -1.212 26.697 27.740 0.281 0.000 1.929 67 C HN 0.241 nan 8.230 nan 0.000 0.509 68 Q N 1.259 121.217 119.800 0.263 0.000 2.046 68 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 68 Q C 2.385 178.436 176.000 0.084 0.000 0.975 68 Q CA 2.140 58.111 55.803 0.280 0.000 0.836 68 Q CB -0.079 28.877 28.738 0.362 0.000 0.896 68 Q HN 0.598 nan 8.270 nan 0.000 0.428 69 V N 1.225 121.141 119.914 0.003 0.000 2.287 69 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 69 V C 2.356 178.341 176.094 -0.181 0.000 1.053 69 V CA 1.648 63.896 62.300 -0.087 0.000 1.027 69 V CB -0.643 30.996 31.823 -0.306 0.000 0.646 69 V HN 0.427 nan 8.190 nan 0.000 0.447 70 L N -0.476 120.652 121.223 -0.158 0.000 2.046 70 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 70 L C 2.178 179.142 176.870 0.157 0.000 1.077 70 L CA 1.858 56.670 54.840 -0.048 0.000 0.747 70 L CB -0.757 41.309 42.059 0.012 0.000 0.896 70 L HN 0.294 nan 8.230 nan 0.000 0.432 71 L N -0.950 120.332 121.223 0.098 0.000 2.012 71 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 71 L C 2.358 179.091 176.870 -0.229 0.000 1.073 71 L CA 1.820 56.463 54.840 -0.329 0.000 0.748 71 L CB -0.580 41.078 42.059 -0.668 0.000 0.891 71 L HN 0.286 nan 8.230 nan 0.000 0.431 72 L N -1.310 119.815 121.223 -0.165 0.000 2.012 72 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 72 L C 2.529 179.425 176.870 0.043 0.000 1.073 72 L CA 1.591 56.392 54.840 -0.065 0.000 0.748 72 L CB -0.763 41.360 42.059 0.106 0.000 0.891 72 L HN 0.307 nan 8.230 nan 0.000 0.431 73 L N -1.735 119.504 121.223 0.027 0.000 2.083 73 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 73 L C 2.622 179.566 176.870 0.124 0.000 1.083 73 L CA 1.296 56.147 54.840 0.018 0.000 0.752 73 L CB -0.683 41.302 42.059 -0.123 0.000 0.899 73 L HN 0.185 nan 8.230 nan 0.000 0.433 74 Y N 0.671 121.005 120.300 0.056 0.000 2.200 74 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 74 Y C 2.396 178.402 175.900 0.177 0.000 1.137 74 Y CA 1.408 59.604 58.100 0.160 0.000 1.163 74 Y CB -0.043 38.570 38.460 0.256 0.000 0.988 74 Y HN -0.024 nan 8.280 nan 0.000 0.518 75 L N -1.025 120.319 121.223 0.202 0.000 2.046 75 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 75 L C 2.800 179.789 176.870 0.197 0.000 1.077 75 L CA 1.632 56.556 54.840 0.140 0.000 0.747 75 L CB -0.907 41.150 42.059 -0.003 0.000 0.896 75 L HN 0.235 nan 8.230 nan 0.000 0.432 76 S N -0.696 115.122 115.700 0.196 0.000 2.365 76 S HA -0.241 4.228 4.470 -0.000 0.000 0.225 76 S C 2.129 176.971 174.600 0.404 0.000 1.039 76 S CA 1.823 60.212 58.200 0.315 0.000 1.033 76 S CB -0.335 63.005 63.200 0.234 0.000 0.887 76 S HN 0.533 nan 8.310 nan 0.000 0.447 77 C N 0.983 120.447 119.300 0.272 0.000 2.457 77 C HA 0.158 4.618 4.460 -0.000 0.000 0.278 77 C C 2.535 177.763 174.990 0.398 0.000 1.309 77 C CA 0.306 59.500 59.018 0.293 0.000 1.735 77 C CB -1.538 26.275 27.740 0.123 0.000 1.992 77 C HN 0.616 nan 8.230 nan 0.000 0.493 78 L N -0.047 121.336 121.223 0.266 0.000 2.042 78 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 78 L C 2.635 179.786 176.870 0.468 0.000 1.076 78 L CA 1.885 56.860 54.840 0.226 0.000 0.749 78 L CB -0.517 41.668 42.059 0.210 0.000 0.893 78 L HN 0.668 nan 8.230 nan 0.000 0.432 79 W N 0.955 122.434 121.300 0.299 0.000 2.355 79 W HA -0.269 4.391 4.660 -0.000 0.000 0.309 79 W C 2.276 178.910 176.519 0.192 0.000 1.206 79 W CA 1.961 59.475 57.345 0.283 0.000 1.284 79 W CB -0.108 29.426 29.460 0.123 0.000 1.145 79 W HN 0.299 nan 8.180 nan 0.000 0.502 80 E N -0.614 119.708 120.200 0.204 0.000 2.077 80 E HA -0.315 4.035 4.350 -0.000 0.000 0.193 80 E C 2.127 178.769 176.600 0.070 0.000 0.989 80 E CA 1.670 58.094 56.400 0.041 0.000 0.800 80 E CB -0.809 29.033 29.700 0.237 0.000 0.746 80 E HN 0.309 nan 8.360 nan 0.000 0.452 81 Y N 0.015 120.365 120.300 0.082 0.000 2.097 81 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 81 Y C 2.155 178.018 175.900 -0.061 0.000 1.152 81 Y CA 2.264 60.388 58.100 0.039 0.000 1.136 81 Y CB -0.698 37.782 38.460 0.034 0.000 0.975 81 Y HN 0.227 nan 8.280 nan 0.000 0.498 82 Y N 0.360 120.602 120.300 -0.097 0.000 2.081 82 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 82 Y C 2.161 177.835 175.900 -0.376 0.000 1.163 82 Y CA 2.023 59.954 58.100 -0.282 0.000 1.135 82 Y CB -0.744 37.585 38.460 -0.218 0.000 0.970 82 Y HN 0.153 nan 8.280 nan 0.000 0.498 83 I N -0.530 119.632 120.570 -0.681 0.000 2.142 83 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 83 I C 2.481 178.325 176.117 -0.455 0.000 1.078 83 I CA 1.428 62.296 61.300 -0.720 0.000 1.343 83 I CB -1.500 36.155 38.000 -0.574 0.000 1.046 83 I HN 0.203 nan 8.210 nan 0.000 0.405 84 V N 0.892 120.616 119.914 -0.316 0.000 2.307 84 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 84 V C 2.411 178.347 176.094 -0.264 0.000 1.045 84 V CA 1.603 63.770 62.300 -0.221 0.000 1.024 84 V CB -0.554 31.191 31.823 -0.129 0.000 0.651 84 V HN 0.359 nan 8.190 nan 0.000 0.449 85 K N -1.219 118.950 120.400 -0.384 0.000 2.276 85 K HA 0.214 4.534 4.320 -0.000 0.000 0.198 85 K C 1.607 177.992 176.600 -0.359 0.000 1.052 85 K CA 0.533 56.573 56.287 -0.412 0.000 0.984 85 K CB 0.190 32.286 32.500 -0.673 0.000 0.836 85 K HN 0.265 nan 8.250 nan 0.000 0.490 86 L N 0.645 121.630 121.223 -0.397 0.000 2.577 86 L HA 0.093 4.433 4.340 -0.000 0.000 0.225 86 L C 2.187 178.943 176.870 -0.190 0.000 1.053 86 L CA 0.995 55.675 54.840 -0.266 0.000 0.866 86 L CB -0.515 41.441 42.059 -0.172 0.000 1.132 86 L HN 0.058 nan 8.230 nan 0.000 0.486 87 S N -0.897 114.520 115.700 -0.471 0.000 2.383 87 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 87 S C 1.217 175.849 174.600 0.053 0.000 1.026 87 S CA 0.351 58.322 58.200 -0.381 0.000 0.981 87 S CB -0.291 62.450 63.200 -0.765 0.000 0.818 87 S HN 0.331 nan 8.310 nan 0.000 0.472 88 Q N 2.672 122.473 119.800 0.002 0.000 2.286 88 Q HA 0.494 4.834 4.340 -0.000 0.000 0.257 88 Q C 0.059 176.023 176.000 -0.060 0.000 0.941 88 Q CA -0.229 55.553 55.803 -0.036 0.000 0.912 88 Q CB 1.370 30.072 28.738 -0.060 0.000 1.192 88 Q HN 0.561 nan 8.270 nan 0.000 0.410 89 S N 2.685 118.258 115.700 -0.212 0.000 2.694 89 S HA 0.216 4.686 4.470 -0.000 0.000 0.278 89 S C 0.584 175.082 174.600 -0.170 0.000 1.152 89 S CA -0.388 57.727 58.200 -0.141 0.000 1.010 89 S CB 0.685 63.738 63.200 -0.245 0.000 1.104 89 S HN 0.645 nan 8.310 nan 0.000 0.547 90 Q N -0.568 119.095 119.800 -0.229 0.000 2.364 90 Q HA 0.270 4.610 4.340 -0.000 0.000 0.207 90 Q C -0.777 174.871 176.000 -0.586 0.000 0.970 90 Q CA 1.018 56.551 55.803 -0.450 0.000 0.888 90 Q CB -0.417 27.947 28.738 -0.624 0.000 0.951 90 Q HN 0.630 nan 8.270 nan 0.000 0.469 91 F N 0.323 120.180 119.950 -0.155 0.000 2.436 91 F HA 0.213 4.740 4.527 -0.000 0.000 0.340 91 F C 0.245 175.908 175.800 -0.229 0.000 1.113 91 F CA -2.146 55.758 58.000 -0.161 0.000 1.022 91 F CB 0.854 39.766 39.000 -0.146 0.000 1.128 91 F HN -0.215 nan 8.300 nan 0.000 0.466 92 D N 1.758 122.157 120.400 -0.002 0.000 2.586 92 D HA 0.293 4.933 4.640 -0.000 0.000 0.234 92 D C 1.127 177.361 176.300 -0.109 0.000 1.132 92 D CA 1.999 55.954 54.000 -0.076 0.000 0.860 92 D CB 0.550 41.336 40.800 -0.023 0.000 1.159 92 D HN 0.827 nan 8.370 nan 0.000 0.490 93 G N 3.161 111.820 108.800 -0.236 0.000 2.195 93 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 93 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 93 G C -0.091 174.639 174.900 -0.283 0.000 0.984 93 G CA 0.195 45.197 45.100 -0.164 0.000 0.633 93 G HN 0.543 nan 8.290 nan 0.000 0.525 94 K N 0.258 120.377 120.400 -0.467 0.000 2.323 94 K HA 0.764 5.084 4.320 -0.000 0.000 0.259 94 K C -0.736 175.475 176.600 -0.648 0.000 0.947 94 K CA -0.580 55.486 56.287 -0.368 0.000 0.819 94 K CB 1.315 33.708 32.500 -0.178 0.000 1.109 94 K HN 0.136 nan 8.250 nan 0.000 0.429 95 F N 0.868 120.744 119.950 -0.122 0.000 2.575 95 F HA 0.378 4.905 4.527 -0.000 0.000 0.330 95 F C 0.884 176.561 175.800 -0.205 0.000 1.056 95 F CA -0.814 57.097 58.000 -0.148 0.000 0.964 95 F CB 1.259 40.239 39.000 -0.035 0.000 1.258 95 F HN 0.310 nan 8.300 nan 0.000 0.484 96 H N 0.602 119.819 119.070 0.244 0.000 2.458 96 H HA 0.416 4.972 4.556 -0.000 0.000 0.330 96 H C -0.357 175.162 175.328 0.318 0.000 1.111 96 H CA -0.966 55.204 56.048 0.203 0.000 1.245 96 H CB 1.385 31.223 29.762 0.126 0.000 1.456 96 H HN 0.456 nan 8.280 nan 0.000 0.488 97 R N 0.793 121.512 120.500 0.365 0.000 2.707 97 R HA 0.093 4.433 4.340 -0.000 0.000 0.270 97 R C -0.319 176.108 176.300 0.213 0.000 1.083 97 R CA -0.627 55.653 56.100 0.301 0.000 1.182 97 R CB -0.202 30.216 30.300 0.196 0.000 1.084 97 R HN 0.437 nan 8.270 nan 0.000 0.528 98 F N 2.750 122.556 119.950 -0.240 0.000 2.612 98 F HA 0.068 4.595 4.527 -0.000 0.000 0.389 98 F C -1.258 174.443 175.800 -0.165 0.000 1.055 98 F CA -1.274 56.380 58.000 -0.576 0.000 1.232 98 F CB 0.731 39.449 39.000 -0.470 0.000 1.044 98 F HN 0.566 nan 8.300 nan 0.000 0.560 99 P HA 0.019 nan 4.420 nan 0.000 0.235 99 P C -0.420 176.766 177.300 -0.189 0.000 1.177 99 P CA 0.557 63.503 63.100 -0.256 0.000 0.785 99 P CB 0.434 31.993 31.700 -0.235 0.000 0.885 100 L N -0.145 120.917 121.223 -0.268 0.000 2.322 100 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 100 L C 1.100 178.060 176.870 0.150 0.000 1.014 100 L CA 0.003 54.810 54.840 -0.055 0.000 0.815 100 L CB 1.488 43.488 42.059 -0.098 0.000 1.247 100 L HN -0.333 nan 8.230 nan 0.000 0.421 101 T N 2.332 116.947 114.554 0.102 0.000 2.976 101 T HA 0.234 4.584 4.350 -0.000 0.000 0.257 101 T C 0.152 174.910 174.700 0.097 0.000 1.051 101 T CA 0.599 62.763 62.100 0.107 0.000 1.141 101 T CB 0.073 68.981 68.868 0.067 0.000 0.881 101 T HN 0.318 nan 8.240 nan 0.000 0.461 102 K N 0.803 121.254 120.400 0.084 0.000 2.527 102 K HA 0.476 4.796 4.320 -0.000 0.000 0.260 102 K C -1.735 174.902 176.600 0.062 0.000 0.937 102 K CA -0.807 55.517 56.287 0.062 0.000 0.826 102 K CB 2.776 35.303 32.500 0.044 0.000 1.359 102 K HN -0.014 nan 8.250 nan 0.000 0.434 103 L N 3.887 125.139 121.223 0.048 0.000 2.255 103 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 103 L C -2.456 174.424 176.870 0.017 0.000 1.046 103 L CA -1.604 53.263 54.840 0.045 0.000 0.816 103 L CB 0.872 42.947 42.059 0.026 0.000 1.197 103 L HN 0.266 nan 8.230 nan 0.000 0.427 104 P HA 0.112 nan 4.420 nan 0.000 0.258 104 P C -1.135 176.181 177.300 0.028 0.000 1.187 104 P CA 0.355 63.441 63.100 -0.023 0.000 0.767 104 P CB 0.371 32.028 31.700 -0.072 0.000 0.770 105 T N 2.416 117.003 114.554 0.055 0.000 2.900 105 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 105 T C -0.971 173.814 174.700 0.142 0.000 1.044 105 T CA -0.582 61.592 62.100 0.123 0.000 0.995 105 T CB 1.866 70.796 68.868 0.103 0.000 1.072 105 T HN 0.136 nan 8.240 nan 0.000 0.473 106 V N 3.683 123.665 119.914 0.114 0.000 2.577 106 V HA 0.813 4.933 4.120 -0.000 0.000 0.303 106 V C -1.951 174.271 176.094 0.214 0.000 1.042 106 V CA -0.863 61.447 62.300 0.016 0.000 0.872 106 V CB 1.295 32.689 31.823 -0.716 0.000 0.998 106 V HN 0.793 nan 8.190 nan 0.000 0.423 107 F N 8.354 128.360 119.950 0.093 0.000 2.477 107 F HA 0.673 5.200 4.527 -0.000 0.000 0.335 107 F C -0.764 175.045 175.800 0.016 0.000 1.130 107 F CA -1.564 56.485 58.000 0.083 0.000 0.948 107 F CB 1.475 40.541 39.000 0.110 0.000 1.154 107 F HN 0.366 nan 8.300 nan 0.000 0.439 108 I N 5.392 125.722 120.570 -0.399 0.000 2.322 108 I HA 0.160 4.329 4.170 -0.000 0.000 0.292 108 I C 0.154 175.629 176.117 -1.071 0.000 1.060 108 I CA -0.237 60.707 61.300 -0.594 0.000 1.309 108 I CB 0.261 38.099 38.000 -0.269 0.000 1.415 108 I HN 0.517 nan 8.210 nan 0.000 0.492 109 D N 5.789 125.497 120.400 -1.153 0.000 2.283 109 D HA 0.394 5.034 4.640 -0.000 0.000 0.248 109 D C -0.676 175.251 176.300 -0.620 0.000 1.072 109 D CA 0.130 53.575 54.000 -0.925 0.000 0.929 109 D CB 0.775 41.247 40.800 -0.546 0.000 1.182 109 D HN 0.459 nan 8.370 nan 0.000 0.433 110 H N -0.745 118.248 119.070 -0.128 0.000 2.980 110 H HA 0.173 4.729 4.556 -0.000 0.000 0.367 110 H C 0.161 175.470 175.328 -0.031 0.000 1.206 110 H CA -0.684 55.325 56.048 -0.065 0.000 1.126 110 H CB 1.626 31.370 29.762 -0.030 0.000 1.838 110 H HN 0.290 nan 8.280 nan 0.000 0.552 111 D N -0.252 120.205 120.400 0.094 0.000 2.269 111 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 111 D C 0.618 176.928 176.300 0.017 0.000 0.963 111 D CA 0.829 54.851 54.000 0.035 0.000 0.864 111 D CB 0.014 40.821 40.800 0.012 0.000 0.936 111 D HN 0.647 nan 8.370 nan 0.000 0.505 112 D N -0.481 119.933 120.400 0.024 0.000 2.424 112 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 112 D C -0.240 176.003 176.300 -0.095 0.000 1.150 112 D CA -0.398 53.569 54.000 -0.057 0.000 0.831 112 D CB -0.600 40.162 40.800 -0.063 0.000 0.981 112 D HN -0.134 nan 8.370 nan 0.000 0.500 113 T N 0.871 115.427 114.554 0.003 0.000 2.869 113 T HA 0.223 4.573 4.350 -0.000 0.000 0.295 113 T C 0.147 174.850 174.700 0.004 0.000 0.987 113 T CA -0.419 61.720 62.100 0.064 0.000 1.109 113 T CB 0.338 69.341 68.868 0.226 0.000 0.932 113 T HN -0.057 nan 8.240 nan 0.000 0.518 114 F N 2.666 122.611 119.950 -0.008 0.000 2.623 114 F HA 0.077 4.604 4.527 -0.000 0.000 0.383 114 F C 1.715 177.494 175.800 -0.035 0.000 1.077 114 F CA -0.109 57.853 58.000 -0.063 0.000 1.268 114 F CB 0.522 39.418 39.000 -0.173 0.000 1.053 114 F HN 0.505 nan 8.300 nan 0.000 0.571 115 K N 1.707 122.184 120.400 0.127 0.000 2.044 115 K HA -0.189 4.130 4.320 -0.000 0.000 0.210 115 K C 1.847 178.495 176.600 0.080 0.000 1.049 115 K CA 2.248 58.586 56.287 0.086 0.000 0.927 115 K CB -0.624 31.908 32.500 0.052 0.000 0.713 115 K HN 0.713 nan 8.250 nan 0.000 0.443 116 T N 1.230 115.823 114.554 0.066 0.000 2.699 116 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 116 T C 1.595 176.309 174.700 0.022 0.000 1.036 116 T CA 1.556 63.656 62.100 0.000 0.000 1.147 116 T CB -0.327 68.462 68.868 -0.132 0.000 0.862 116 T HN 0.159 nan 8.240 nan 0.000 0.446 117 L N 1.251 122.488 121.223 0.025 0.000 2.072 117 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 117 L C 2.427 179.326 176.870 0.047 0.000 1.079 117 L CA 1.654 56.506 54.840 0.019 0.000 0.752 117 L CB -0.632 41.434 42.059 0.013 0.000 0.906 117 L HN 0.124 nan 8.230 nan 0.000 0.436 118 E N 0.076 120.320 120.200 0.074 0.000 2.048 118 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 118 E C 1.931 178.556 176.600 0.040 0.000 1.021 118 E CA 1.725 58.163 56.400 0.063 0.000 0.825 118 E CB -0.726 29.042 29.700 0.113 0.000 0.756 118 E HN 0.547 nan 8.360 nan 0.000 0.454 119 N N 0.578 119.317 118.700 0.064 0.000 2.094 119 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 119 N C 1.659 177.213 175.510 0.072 0.000 1.023 119 N CA 0.933 54.018 53.050 0.058 0.000 0.857 119 N CB -0.705 37.821 38.487 0.064 0.000 1.013 119 N HN 0.147 nan 8.380 nan 0.000 0.426 120 F N 1.286 121.214 119.950 -0.036 0.000 2.113 120 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 120 F C 2.037 177.834 175.800 -0.006 0.000 1.103 120 F CA 0.951 58.941 58.000 -0.017 0.000 1.248 120 F CB -0.254 38.738 39.000 -0.014 0.000 0.999 120 F HN -0.077 nan 8.300 nan 0.000 0.475 121 I N 0.471 121.057 120.570 0.026 0.000 2.163 121 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 121 I C 2.309 178.389 176.117 -0.061 0.000 1.085 121 I CA 1.842 63.102 61.300 -0.067 0.000 1.347 121 I CB -0.647 37.123 38.000 -0.384 0.000 1.044 121 I HN 0.200 nan 8.210 nan 0.000 0.408 122 E N 0.584 120.743 120.200 -0.068 0.000 2.038 122 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 122 E C 2.169 178.712 176.600 -0.095 0.000 1.000 122 E CA 1.505 57.877 56.400 -0.048 0.000 0.803 122 E CB -0.109 29.580 29.700 -0.018 0.000 0.750 122 E HN 0.541 nan 8.360 nan 0.000 0.448 123 E N -0.035 120.080 120.200 -0.141 0.000 2.072 123 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 123 E C 2.346 178.759 176.600 -0.312 0.000 0.985 123 E CA 1.668 57.951 56.400 -0.195 0.000 0.801 123 E CB -0.215 29.381 29.700 -0.172 0.000 0.750 123 E HN 0.368 nan 8.360 nan 0.000 0.452 124 T N -0.845 113.446 114.554 -0.437 0.000 2.867 124 T HA -0.066 4.283 4.350 -0.000 0.000 0.268 124 T C 2.173 176.659 174.700 -0.356 0.000 1.057 124 T CA 1.187 62.960 62.100 -0.544 0.000 1.136 124 T CB -0.159 68.402 68.868 -0.511 0.000 0.874 124 T HN -0.102 nan 8.240 nan 0.000 0.466 125 S N 1.469 117.070 115.700 -0.165 0.000 2.370 125 S HA 0.049 4.519 4.470 -0.000 0.000 0.226 125 S C 1.913 176.437 174.600 -0.126 0.000 1.033 125 S CA 1.118 59.257 58.200 -0.102 0.000 1.011 125 S CB -0.565 62.620 63.200 -0.024 0.000 0.852 125 S HN 0.441 nan 8.310 nan 0.000 0.457 126 L N 0.833 121.964 121.223 -0.152 0.000 1.994 126 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 126 L C 2.683 179.430 176.870 -0.205 0.000 1.071 126 L CA 1.568 56.320 54.840 -0.146 0.000 0.745 126 L CB -0.467 41.513 42.059 -0.132 0.000 0.892 126 L HN 0.263 nan 8.230 nan 0.000 0.431 127 R N -0.385 119.908 120.500 -0.344 0.000 2.096 127 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 127 R C 1.858 177.924 176.300 -0.390 0.000 1.139 127 R CA 2.001 57.821 56.100 -0.466 0.000 0.952 127 R CB -0.273 29.553 30.300 -0.789 0.000 0.854 127 R HN 0.283 nan 8.270 nan 0.000 0.436 128 Y N 0.106 120.295 120.300 -0.184 0.000 2.466 128 Y HA 0.333 4.883 4.550 -0.000 0.000 0.272 128 Y C 0.549 176.354 175.900 -0.159 0.000 1.169 128 Y CA -0.089 57.895 58.100 -0.194 0.000 1.285 128 Y CB 0.346 38.644 38.460 -0.270 0.000 1.078 128 Y HN -0.019 nan 8.280 nan 0.000 0.523 129 S N 0.908 116.594 115.700 -0.023 0.000 3.706 129 S HA -0.164 4.306 4.470 -0.000 0.000 0.363 129 S C -0.112 174.484 174.600 -0.006 0.000 0.999 129 S CA 0.052 58.242 58.200 -0.017 0.000 1.143 129 S CB -1.803 61.394 63.200 -0.005 0.000 0.902 129 S HN 0.317 nan 8.310 nan 0.000 0.476 130 L N 1.072 122.278 121.223 -0.028 0.000 2.371 130 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 130 L C 0.858 177.733 176.870 0.007 0.000 1.124 130 L CA -0.241 54.578 54.840 -0.035 0.000 0.816 130 L CB 1.298 43.303 42.059 -0.090 0.000 1.129 130 L HN 0.319 nan 8.230 nan 0.000 0.448 131 S N 3.734 119.449 115.700 0.025 0.000 2.464 131 S HA 0.308 4.778 4.470 -0.000 0.000 0.313 131 S C -0.531 174.122 174.600 0.089 0.000 1.078 131 S CA -0.712 57.520 58.200 0.053 0.000 1.096 131 S CB -0.047 63.178 63.200 0.042 0.000 1.032 131 S HN 0.399 nan 8.310 nan 0.000 0.498 132 L N 7.299 128.589 121.223 0.112 0.000 2.268 132 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 132 L C -0.622 176.382 176.870 0.224 0.000 1.064 132 L CA -0.550 54.391 54.840 0.168 0.000 0.824 132 L CB 0.256 42.405 42.059 0.149 0.000 1.202 132 L HN 0.703 nan 8.230 nan 0.000 0.433 133 Y N 5.020 125.418 120.300 0.164 0.000 2.402 133 Y HA 0.336 4.886 4.550 -0.000 0.000 0.333 133 Y C -0.206 175.788 175.900 0.157 0.000 1.076 133 Y CA 0.111 58.341 58.100 0.217 0.000 1.299 133 Y CB 0.510 39.194 38.460 0.373 0.000 1.197 133 Y HN 0.610 nan 8.280 nan 0.000 0.517 134 E N 4.390 124.376 120.200 -0.356 0.000 2.224 134 E HA 0.243 4.593 4.350 -0.000 0.000 0.265 134 E C -0.924 175.331 176.600 -0.576 0.000 0.878 134 E CA -0.703 55.534 56.400 -0.273 0.000 0.759 134 E CB 1.687 31.359 29.700 -0.047 0.000 1.164 134 E HN 0.782 nan 8.360 nan 0.000 0.414 135 S N 1.738 117.169 115.700 -0.449 0.000 2.655 135 S HA 0.165 4.635 4.470 -0.000 0.000 0.265 135 S C 0.113 174.543 174.600 -0.285 0.000 1.240 135 S CA -0.841 57.151 58.200 -0.347 0.000 0.986 135 S CB 1.146 64.202 63.200 -0.241 0.000 0.985 135 S HN 0.468 nan 8.310 nan 0.000 0.562 136 D N 0.236 120.509 120.400 -0.212 0.000 2.338 136 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 136 D C 1.536 177.726 176.300 -0.182 0.000 1.237 136 D CA -0.535 53.368 54.000 -0.162 0.000 0.883 136 D CB 0.638 41.369 40.800 -0.114 0.000 1.087 136 D HN 0.689 nan 8.370 nan 0.000 0.485 137 R N 2.630 123.032 120.500 -0.163 0.000 2.193 137 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 137 R C 0.279 176.520 176.300 -0.098 0.000 1.110 137 R CA 1.036 57.043 56.100 -0.154 0.000 0.988 137 R CB 0.027 30.278 30.300 -0.080 0.000 0.871 137 R HN 0.232 nan 8.270 nan 0.000 0.458 138 D N 0.508 120.862 120.400 -0.076 0.000 2.340 138 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 138 D C -0.107 176.164 176.300 -0.049 0.000 1.039 138 D CA 0.380 54.351 54.000 -0.048 0.000 0.866 138 D CB 0.158 40.936 40.800 -0.037 0.000 0.913 138 D HN 0.060 nan 8.370 nan 0.000 0.523 139 K N 1.217 121.573 120.400 -0.073 0.000 2.383 139 K HA 0.050 4.370 4.320 -0.000 0.000 0.286 139 K C -0.515 176.056 176.600 -0.048 0.000 1.051 139 K CA -0.169 56.079 56.287 -0.065 0.000 0.974 139 K CB 0.884 33.333 32.500 -0.086 0.000 0.968 139 K HN 0.022 nan 8.250 nan 0.000 0.475 140 C N 6.581 125.867 119.300 -0.023 0.000 2.227 140 C HA 0.297 4.757 4.460 -0.000 0.000 0.333 140 C C -0.154 174.833 174.990 -0.005 0.000 1.145 140 C CA -0.163 58.854 59.018 -0.000 0.000 1.643 140 C CB -1.468 26.274 27.740 0.003 0.000 2.185 140 C HN 0.880 nan 8.230 nan 0.000 0.497 141 E N 3.085 123.287 120.200 0.004 0.000 2.430 141 E HA 0.518 4.868 4.350 -0.000 0.000 0.279 141 E C -0.691 175.919 176.600 0.015 0.000 1.003 141 E CA -0.652 55.742 56.400 -0.009 0.000 0.801 141 E CB 1.048 30.726 29.700 -0.036 0.000 1.313 141 E HN 0.479 nan 8.360 nan 0.000 0.459 142 T N -1.132 113.411 114.554 -0.017 0.000 2.788 142 T HA 0.135 4.485 4.350 -0.000 0.000 0.287 142 T C 1.395 176.082 174.700 -0.022 0.000 1.007 142 T CA -0.664 61.425 62.100 -0.017 0.000 1.005 142 T CB 0.562 69.381 68.868 -0.080 0.000 1.012 142 T HN 0.492 nan 8.240 nan 0.000 0.530 143 M N 0.928 120.543 119.600 0.025 0.000 2.117 143 M HA -0.035 4.444 4.480 -0.000 0.000 0.262 143 M C 2.817 178.958 176.300 -0.265 0.000 1.065 143 M CA 1.939 57.300 55.300 0.102 0.000 1.114 143 M CB -1.995 30.818 32.600 0.356 0.000 1.361 143 M HN 0.964 nan 8.290 nan 0.000 0.408 144 A N 0.371 122.684 122.820 -0.846 0.000 1.903 144 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 144 A C 2.047 179.343 177.584 -0.480 0.000 1.191 144 A CA 2.198 53.456 52.037 -1.298 0.000 0.638 144 A CB -0.835 17.452 19.000 -1.188 0.000 0.823 144 A HN 0.597 nan 8.150 nan 0.000 0.451 145 E N -0.513 119.527 120.200 -0.266 0.000 2.072 145 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 145 E C 2.366 178.928 176.600 -0.064 0.000 0.985 145 E CA 0.838 57.163 56.400 -0.124 0.000 0.801 145 E CB -0.338 29.308 29.700 -0.091 0.000 0.750 145 E HN 0.617 nan 8.360 nan 0.000 0.452 146 A N 0.808 123.587 122.820 -0.067 0.000 1.903 146 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 146 A C 1.902 179.441 177.584 -0.075 0.000 1.191 146 A CA 1.491 53.482 52.037 -0.076 0.000 0.638 146 A CB -0.848 18.079 19.000 -0.121 0.000 0.823 146 A HN 0.230 nan 8.150 nan 0.000 0.451 147 F N -0.657 119.286 119.950 -0.013 0.000 2.456 147 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 147 F C 2.272 178.177 175.800 0.174 0.000 1.104 147 F CA 1.263 59.343 58.000 0.134 0.000 1.435 147 F CB -0.064 39.110 39.000 0.290 0.000 1.078 147 F HN 0.314 nan 8.300 nan 0.000 0.546 148 E N 0.289 120.611 120.200 0.203 0.000 2.051 148 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 148 E C 2.077 178.731 176.600 0.090 0.000 0.991 148 E CA 2.151 58.633 56.400 0.135 0.000 0.799 148 E CB -0.557 29.171 29.700 0.047 0.000 0.748 148 E HN 0.195 nan 8.360 nan 0.000 0.449 149 T N 0.456 115.046 114.554 0.061 0.000 2.652 149 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 149 T C 1.511 176.227 174.700 0.028 0.000 1.039 149 T CA 1.416 63.542 62.100 0.043 0.000 1.153 149 T CB -0.687 68.212 68.868 0.052 0.000 0.863 149 T HN 0.307 nan 8.240 nan 0.000 0.428 150 F N 1.718 121.571 119.950 -0.160 0.000 2.091 150 F HA -0.136 4.390 4.527 -0.000 0.000 0.299 150 F C 1.997 177.713 175.800 -0.140 0.000 1.103 150 F CA 1.173 58.950 58.000 -0.371 0.000 1.228 150 F CB -0.440 38.199 39.000 -0.602 0.000 0.984 150 F HN 0.019 nan 8.300 nan 0.000 0.477 151 L N 0.212 121.397 121.223 -0.064 0.000 2.083 151 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 151 L C 2.363 179.154 176.870 -0.131 0.000 1.083 151 L CA 1.743 56.525 54.840 -0.098 0.000 0.752 151 L CB -1.297 40.843 42.059 0.135 0.000 0.899 151 L HN 0.379 nan 8.230 nan 0.000 0.433 152 Q N -1.093 118.648 119.800 -0.099 0.000 2.084 152 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 152 Q C 2.241 178.115 176.000 -0.209 0.000 0.978 152 Q CA 1.333 57.070 55.803 -0.109 0.000 0.844 152 Q CB -0.109 28.589 28.738 -0.068 0.000 0.898 152 Q HN 0.334 nan 8.270 nan 0.000 0.426 153 V N -0.234 119.487 119.914 -0.322 0.000 2.453 153 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 153 V C 0.540 176.108 176.094 -0.875 0.000 1.048 153 V CA 1.282 63.242 62.300 -0.567 0.000 1.049 153 V CB -0.138 31.334 31.823 -0.586 0.000 0.672 153 V HN 0.207 nan 8.190 nan 0.000 0.457 154 F N 1.032 120.700 119.950 -0.471 0.000 2.449 154 F HA 0.394 4.920 4.527 -0.000 0.000 0.329 154 F C -1.527 174.088 175.800 -0.310 0.000 1.245 154 F CA -2.425 55.315 58.000 -0.434 0.000 1.193 154 F CB 0.726 39.316 39.000 -0.683 0.000 1.425 154 F HN 0.081 nan 8.300 nan 0.000 0.544 155 P HA -0.158 nan 4.420 nan 0.000 0.234 155 P C 1.046 178.361 177.300 0.026 0.000 1.167 155 P CA 1.056 64.142 63.100 -0.024 0.000 0.763 155 P CB 0.258 31.941 31.700 -0.028 0.000 0.835 156 E N 0.015 120.241 120.200 0.043 0.000 2.427 156 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 156 E C -0.035 176.608 176.600 0.071 0.000 1.028 156 E CA 0.448 56.888 56.400 0.066 0.000 0.864 156 E CB -1.360 28.384 29.700 0.073 0.000 0.813 156 E HN 0.049 nan 8.360 nan 0.000 0.514 157 T N 2.133 116.711 114.554 0.040 0.000 2.867 157 T HA 0.098 4.448 4.350 -0.000 0.000 0.297 157 T C 0.606 175.344 174.700 0.064 0.000 0.989 157 T CA 0.226 62.343 62.100 0.028 0.000 1.159 157 T CB 1.089 69.956 68.868 -0.002 0.000 0.928 157 T HN 0.151 nan 8.240 nan 0.000 0.538 158 K N 1.053 121.481 120.400 0.048 0.000 2.399 158 K HA 0.454 4.774 4.320 -0.000 0.000 0.196 158 K C 0.545 177.106 176.600 -0.065 0.000 1.103 158 K CA -0.040 56.294 56.287 0.079 0.000 0.986 158 K CB 0.849 33.473 32.500 0.207 0.000 0.952 158 K HN 0.646 nan 8.250 nan 0.000 0.541 159 A N 1.189 123.869 122.820 -0.234 0.000 2.549 159 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 159 A C -1.481 175.966 177.584 -0.229 0.000 1.061 159 A CA -0.676 51.173 52.037 -0.313 0.000 0.690 159 A CB 1.222 19.700 19.000 -0.870 0.000 1.287 159 A HN 0.086 nan 8.150 nan 0.000 0.402 160 I N 1.498 121.956 120.570 -0.187 0.000 2.533 160 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 160 I C -0.662 175.308 176.117 -0.244 0.000 1.056 160 I CA -1.071 60.075 61.300 -0.256 0.000 1.057 160 I CB 2.231 39.961 38.000 -0.451 0.000 1.240 160 I HN 0.362 nan 8.210 nan 0.000 0.423 161 V N 6.894 126.588 119.914 -0.368 0.000 2.530 161 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 161 V C 0.061 175.784 176.094 -0.618 0.000 1.048 161 V CA -0.042 61.938 62.300 -0.532 0.000 0.997 161 V CB 0.950 32.256 31.823 -0.862 0.000 0.987 161 V HN 0.426 nan 8.190 nan 0.000 0.477 162 I N 3.329 123.637 120.570 -0.436 0.000 2.466 162 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 162 I C 0.898 176.849 176.117 -0.276 0.000 1.026 162 I CA -0.481 60.622 61.300 -0.329 0.000 1.078 162 I CB 1.965 39.820 38.000 -0.241 0.000 1.249 162 I HN 0.672 nan 8.210 nan 0.000 0.429 163 G N 6.880 115.549 108.800 -0.218 0.000 3.541 163 G HA2 0.341 4.301 3.960 -0.000 0.000 0.253 163 G HA3 0.341 4.301 3.960 -0.000 0.000 0.253 163 G C -0.220 174.598 174.900 -0.137 0.000 1.017 163 G CA 0.031 45.032 45.100 -0.165 0.000 1.832 163 G HN 0.531 nan 8.290 nan 0.000 0.649 164 I N -0.187 120.296 120.570 -0.145 0.000 2.566 164 I HA 0.628 4.798 4.170 -0.000 0.000 0.303 164 I C -0.114 175.922 176.117 -0.135 0.000 0.983 164 I CA -1.233 59.998 61.300 -0.114 0.000 1.235 164 I CB 1.242 39.178 38.000 -0.107 0.000 1.386 164 I HN 0.101 nan 8.210 nan 0.000 0.494 165 R N 4.386 124.827 120.500 -0.098 0.000 2.807 165 R HA 0.348 4.688 4.340 -0.000 0.000 0.276 165 R C 0.477 176.749 176.300 -0.047 0.000 0.979 165 R CA -0.878 55.164 56.100 -0.097 0.000 0.928 165 R CB 1.271 31.544 30.300 -0.045 0.000 1.191 165 R HN 0.661 nan 8.270 nan 0.000 0.471 166 H N 0.641 119.714 119.070 0.006 0.000 2.422 166 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 166 H C 1.730 177.050 175.328 -0.014 0.000 1.098 166 H CA 2.378 58.423 56.048 -0.005 0.000 1.315 166 H CB 0.036 29.795 29.762 -0.004 0.000 1.382 166 H HN 0.674 nan 8.280 nan 0.000 0.523 167 T N -1.297 113.323 114.554 0.110 0.000 3.051 167 T HA -0.065 4.284 4.350 -0.000 0.000 0.269 167 T C 0.559 175.279 174.700 0.033 0.000 1.127 167 T CA 0.153 62.285 62.100 0.053 0.000 1.107 167 T CB -0.035 68.858 68.868 0.042 0.000 0.898 167 T HN 0.038 nan 8.240 nan 0.000 0.517 168 D N 2.920 123.342 120.400 0.037 0.000 2.357 168 D HA 0.285 4.925 4.640 -0.000 0.000 0.242 168 D C -2.458 173.863 176.300 0.035 0.000 1.153 168 D CA -1.915 52.107 54.000 0.037 0.000 0.918 168 D CB 0.438 41.260 40.800 0.037 0.000 1.181 168 D HN 0.142 nan 8.370 nan 0.000 0.435 169 P HA -0.005 nan 4.420 nan 0.000 0.264 169 P C -0.139 177.236 177.300 0.126 0.000 1.193 169 P CA 0.116 63.196 63.100 -0.034 0.000 0.763 169 P CB 0.030 31.756 31.700 0.044 0.000 0.810 170 F N 0.832 120.810 119.950 0.046 0.000 3.084 170 F HA -0.211 4.316 4.527 -0.000 0.000 0.286 170 F C 1.578 177.411 175.800 0.055 0.000 0.855 170 F CA 1.044 59.078 58.000 0.056 0.000 1.091 170 F CB -2.363 36.659 39.000 0.037 0.000 1.177 170 F HN 0.493 nan 8.300 nan 0.000 0.542 171 G N -0.550 108.345 108.800 0.159 0.000 2.777 171 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.211 171 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.211 171 G C 1.222 176.246 174.900 0.208 0.000 1.149 171 G CA 0.543 45.731 45.100 0.147 0.000 0.785 171 G HN 0.530 nan 8.290 nan 0.000 0.536 172 E N 0.302 120.550 120.200 0.080 0.000 2.077 172 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 172 E C 1.019 177.460 176.600 -0.265 0.000 0.989 172 E CA 0.868 57.165 56.400 -0.172 0.000 0.800 172 E CB -0.034 29.427 29.700 -0.398 0.000 0.746 172 E HN 0.636 nan 8.360 nan 0.000 0.452 173 H N -0.674 118.461 119.070 0.108 0.000 2.507 173 H HA 0.281 4.837 4.556 -0.000 0.000 0.294 173 H C -0.438 174.957 175.328 0.111 0.000 1.064 173 H CA -0.435 55.664 56.048 0.085 0.000 1.138 173 H CB 0.209 30.005 29.762 0.057 0.000 1.515 173 H HN 0.022 nan 8.280 nan 0.000 0.547 174 L N 1.112 122.472 121.223 0.228 0.000 2.418 174 L HA 0.303 4.643 4.340 -0.000 0.000 0.265 174 L C 0.263 177.232 176.870 0.165 0.000 1.143 174 L CA -0.284 54.637 54.840 0.135 0.000 0.809 174 L CB 0.942 43.022 42.059 0.035 0.000 1.124 174 L HN 0.172 nan 8.230 nan 0.000 0.456 175 K N 2.101 122.550 120.400 0.082 0.000 2.328 175 K HA 0.349 4.669 4.320 -0.000 0.000 0.246 175 K C -1.995 174.632 176.600 0.044 0.000 0.955 175 K CA -1.729 54.611 56.287 0.088 0.000 0.817 175 K CB 2.028 34.583 32.500 0.091 0.000 1.208 175 K HN 0.135 nan 8.250 nan 0.000 0.432 176 P HA -0.043 nan 4.420 nan 0.000 0.219 176 P C -0.206 177.126 177.300 0.052 0.000 1.146 176 P CA 1.195 64.319 63.100 0.040 0.000 0.808 176 P CB 0.276 32.011 31.700 0.058 0.000 0.779 177 I N -1.011 119.614 120.570 0.093 0.000 2.512 177 I HA 0.394 4.563 4.170 -0.000 0.000 0.287 177 I C -0.566 175.677 176.117 0.211 0.000 1.069 177 I CA -0.603 60.790 61.300 0.154 0.000 1.056 177 I CB 2.367 40.485 38.000 0.197 0.000 1.229 177 I HN -0.220 nan 8.210 nan 0.000 0.429 178 Q N 5.797 125.745 119.800 0.246 0.000 2.364 178 Q HA 0.338 4.678 4.340 -0.000 0.000 0.257 178 Q C -1.573 174.405 176.000 -0.037 0.000 0.956 178 Q CA -0.841 55.034 55.803 0.120 0.000 0.924 178 Q CB 2.225 30.972 28.738 0.015 0.000 1.413 178 Q HN 0.517 nan 8.270 nan 0.000 0.418 179 K N 1.477 121.725 120.400 -0.253 0.000 2.380 179 K HA 0.136 4.455 4.320 -0.000 0.000 0.267 179 K C 0.208 176.562 176.600 -0.410 0.000 0.990 179 K CA 0.541 56.514 56.287 -0.523 0.000 0.946 179 K CB 0.424 32.602 32.500 -0.536 0.000 0.937 179 K HN 0.725 nan 8.250 nan 0.000 0.491 180 T N -0.361 113.863 114.554 -0.549 0.000 2.734 180 T HA -0.007 4.343 4.350 -0.000 0.000 0.314 180 T C 0.291 174.781 174.700 -0.350 0.000 1.057 180 T CA -0.800 60.948 62.100 -0.586 0.000 1.047 180 T CB 0.400 68.806 68.868 -0.770 0.000 0.991 180 T HN 0.345 nan 8.240 nan 0.000 0.540 181 D N 0.045 120.268 120.400 -0.295 0.000 2.361 181 D HA 0.347 4.987 4.640 -0.000 0.000 0.239 181 D C 1.554 177.830 176.300 -0.040 0.000 1.200 181 D CA 0.183 54.102 54.000 -0.133 0.000 0.915 181 D CB 0.580 41.329 40.800 -0.084 0.000 1.170 181 D HN 0.708 nan 8.370 nan 0.000 0.444 182 A N 2.234 125.036 122.820 -0.031 0.000 1.971 182 A HA -0.268 4.052 4.320 -0.000 0.000 0.222 182 A C 1.606 179.205 177.584 0.025 0.000 1.182 182 A CA 2.047 54.078 52.037 -0.010 0.000 0.649 182 A CB -0.656 18.335 19.000 -0.015 0.000 0.818 182 A HN 0.749 nan 8.150 nan 0.000 0.458 183 N N -2.496 116.246 118.700 0.069 0.000 2.412 183 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 183 N C 0.048 175.603 175.510 0.076 0.000 1.101 183 N CA -0.002 53.091 53.050 0.071 0.000 0.881 183 N CB -0.026 38.503 38.487 0.070 0.000 0.969 183 N HN 0.566 nan 8.380 nan 0.000 0.459 184 W N 2.388 123.626 121.300 -0.104 0.000 2.509 184 W HA 0.503 5.163 4.660 -0.000 0.000 0.351 184 W C -1.808 174.655 176.519 -0.093 0.000 1.107 184 W CA -1.709 55.572 57.345 -0.108 0.000 1.264 184 W CB 0.304 29.627 29.460 -0.228 0.000 1.312 184 W HN -0.125 nan 8.180 nan 0.000 0.608 185 P HA -0.110 nan 4.420 nan 0.000 0.267 185 P C -0.398 176.962 177.300 0.100 0.000 1.201 185 P CA 0.178 63.391 63.100 0.187 0.000 0.775 185 P CB 0.705 32.614 31.700 0.349 0.000 0.854 186 D N 1.819 122.278 120.400 0.098 0.000 2.359 186 D HA 0.294 4.934 4.640 -0.000 0.000 0.250 186 D C -0.582 175.796 176.300 0.130 0.000 1.264 186 D CA 0.088 54.093 54.000 0.009 0.000 0.911 186 D CB -0.889 39.930 40.800 0.033 0.000 1.056 186 D HN 0.228 nan 8.370 nan 0.000 0.499 187 F N 1.279 121.210 119.950 -0.032 0.000 2.745 187 F HA 0.475 5.002 4.527 -0.000 0.000 0.316 187 F C -1.576 174.114 175.800 -0.183 0.000 1.155 187 F CA -1.478 56.492 58.000 -0.052 0.000 0.937 187 F CB 0.666 39.672 39.000 0.009 0.000 1.361 187 F HN -0.075 nan 8.300 nan 0.000 0.472 188 Y N 1.769 122.110 120.300 0.068 0.000 2.336 188 Y HA 0.485 5.035 4.550 -0.000 0.000 0.335 188 Y C 0.491 176.372 175.900 -0.032 0.000 1.046 188 Y CA -0.282 57.754 58.100 -0.106 0.000 1.198 188 Y CB 0.954 39.219 38.460 -0.325 0.000 1.182 188 Y HN 0.354 nan 8.280 nan 0.000 0.502 189 R N 4.541 125.045 120.500 0.006 0.000 2.347 189 R HA 0.344 4.684 4.340 -0.000 0.000 0.304 189 R C -1.151 175.126 176.300 -0.037 0.000 1.072 189 R CA -0.298 55.781 56.100 -0.036 0.000 0.980 189 R CB 0.411 30.608 30.300 -0.172 0.000 0.986 189 R HN 0.585 nan 8.270 nan 0.000 0.448 190 L N 4.037 125.208 121.223 -0.087 0.000 2.294 190 L HA 0.293 4.633 4.340 -0.000 0.000 0.283 190 L C -0.100 176.705 176.870 -0.109 0.000 1.015 190 L CA -0.253 54.539 54.840 -0.080 0.000 0.831 190 L CB 1.350 43.356 42.059 -0.089 0.000 1.217 190 L HN 0.528 nan 8.230 nan 0.000 0.420 191 Q N 4.770 124.525 119.800 -0.074 0.000 2.907 191 Q HA 0.247 4.587 4.340 -0.000 0.000 0.262 191 Q C -2.034 173.929 176.000 -0.062 0.000 0.997 191 Q CA -1.492 54.249 55.803 -0.103 0.000 0.797 191 Q CB 1.704 30.372 28.738 -0.116 0.000 1.228 191 Q HN 0.365 nan 8.270 nan 0.000 0.466 192 P HA 0.016 nan 4.420 nan 0.000 0.257 192 P C 0.286 177.606 177.300 0.033 0.000 1.281 192 P CA 0.115 63.233 63.100 0.030 0.000 0.826 192 P CB 0.367 32.087 31.700 0.032 0.000 1.237 193 L N -1.150 120.003 121.223 -0.117 0.000 2.728 193 L HA 0.267 4.607 4.340 -0.000 0.000 0.238 193 L C 1.782 178.535 176.870 -0.194 0.000 1.143 193 L CA 0.361 55.029 54.840 -0.287 0.000 0.937 193 L CB -0.595 41.209 42.059 -0.424 0.000 1.225 193 L HN -0.205 nan 8.230 nan 0.000 0.507 194 L N -0.087 121.060 121.223 -0.126 0.000 2.043 194 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 194 L C 2.317 179.126 176.870 -0.101 0.000 1.075 194 L CA 1.584 56.261 54.840 -0.272 0.000 0.752 194 L CB -0.796 40.928 42.059 -0.558 0.000 0.891 194 L HN 0.543 nan 8.230 nan 0.000 0.432 195 H N -3.062 116.067 119.070 0.098 0.000 2.556 195 H HA -0.051 4.505 4.556 -0.000 0.000 0.268 195 H C -0.102 175.285 175.328 0.097 0.000 0.996 195 H CA -0.460 55.672 56.048 0.140 0.000 1.157 195 H CB -0.643 29.168 29.762 0.080 0.000 1.355 195 H HN 0.196 nan 8.280 nan 0.000 0.597 196 W N 3.884 124.942 121.300 -0.402 0.000 2.238 196 W HA 0.157 4.817 4.660 -0.000 0.000 0.321 196 W C 0.377 176.813 176.519 -0.138 0.000 1.293 196 W CA -0.283 56.892 57.345 -0.283 0.000 1.204 196 W CB 0.550 29.805 29.460 -0.343 0.000 1.167 196 W HN 0.333 nan 8.180 nan 0.000 0.553 197 N N 1.335 120.066 118.700 0.053 0.000 2.518 197 N HA 0.340 5.080 4.740 -0.000 0.000 0.284 197 N C 0.345 175.881 175.510 0.044 0.000 1.230 197 N CA -0.720 52.358 53.050 0.048 0.000 0.941 197 N CB 0.327 38.835 38.487 0.035 0.000 1.219 197 N HN 0.276 nan 8.380 nan 0.000 0.560 198 L N -0.038 121.198 121.223 0.022 0.000 2.042 198 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 198 L C 2.127 179.011 176.870 0.022 0.000 1.076 198 L CA 2.138 56.942 54.840 -0.059 0.000 0.749 198 L CB -1.416 40.663 42.059 0.033 0.000 0.893 198 L HN 0.819 nan 8.230 nan 0.000 0.432 199 A N -0.427 122.524 122.820 0.218 0.000 1.908 199 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 199 A C 2.057 179.806 177.584 0.274 0.000 1.181 199 A CA 2.212 54.500 52.037 0.418 0.000 0.627 199 A CB -1.009 18.209 19.000 0.363 0.000 0.818 199 A HN 0.698 nan 8.150 nan 0.000 0.445 200 N N -0.039 118.742 118.700 0.136 0.000 2.120 200 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 200 N C 1.555 177.215 175.510 0.250 0.000 1.024 200 N CA 1.327 54.420 53.050 0.071 0.000 0.852 200 N CB -0.219 38.117 38.487 -0.251 0.000 1.003 200 N HN 0.345 nan 8.380 nan 0.000 0.424 201 I N 0.505 121.200 120.570 0.209 0.000 2.127 201 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 201 I C 1.873 177.947 176.117 -0.072 0.000 1.075 201 I CA 1.561 62.882 61.300 0.036 0.000 1.334 201 I CB -1.219 36.609 38.000 -0.287 0.000 1.040 201 I HN 0.349 nan 8.210 nan 0.000 0.405 202 W N 0.702 121.910 121.300 -0.154 0.000 2.358 202 W HA -0.201 4.459 4.660 -0.000 0.000 0.303 202 W C 3.086 179.216 176.519 -0.648 0.000 1.208 202 W CA 0.963 58.033 57.345 -0.460 0.000 1.274 202 W CB -0.757 28.297 29.460 -0.676 0.000 1.138 202 W HN 0.055 nan 8.180 nan 0.000 0.515 203 S N 0.460 115.924 115.700 -0.393 0.000 2.359 203 S HA -0.297 4.172 4.470 -0.000 0.000 0.223 203 S C 1.758 176.504 174.600 0.243 0.000 1.039 203 S CA 1.811 60.014 58.200 0.006 0.000 1.042 203 S CB -0.732 62.697 63.200 0.381 0.000 0.915 203 S HN 0.241 nan 8.310 nan 0.000 0.439 204 F N 1.342 121.316 119.950 0.039 0.000 2.113 204 F HA 0.059 4.585 4.527 -0.000 0.000 0.297 204 F C 1.919 177.749 175.800 0.050 0.000 1.103 204 F CA 1.274 59.232 58.000 -0.071 0.000 1.248 204 F CB -0.619 38.306 39.000 -0.126 0.000 0.999 204 F HN 0.282 nan 8.300 nan 0.000 0.475 205 L N 0.215 121.461 121.223 0.038 0.000 2.046 205 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 205 L C 2.090 178.899 176.870 -0.102 0.000 1.077 205 L CA 1.743 56.557 54.840 -0.044 0.000 0.747 205 L CB -0.907 41.174 42.059 0.036 0.000 0.896 205 L HN 0.211 nan 8.230 nan 0.000 0.432 206 L N -2.303 118.858 121.223 -0.104 0.000 2.027 206 L HA -0.247 4.093 4.340 -0.000 0.000 0.206 206 L C 2.470 179.289 176.870 -0.084 0.000 1.074 206 L CA 1.455 56.190 54.840 -0.174 0.000 0.745 206 L CB -0.889 41.009 42.059 -0.268 0.000 0.898 206 L HN 0.273 nan 8.230 nan 0.000 0.433 207 Y N 1.083 121.342 120.300 -0.070 0.000 2.207 207 Y HA -0.338 4.212 4.550 -0.000 0.000 0.287 207 Y C 2.909 178.741 175.900 -0.114 0.000 1.156 207 Y CA 1.555 59.651 58.100 -0.007 0.000 1.182 207 Y CB -0.259 38.353 38.460 0.254 0.000 0.979 207 Y HN 0.301 nan 8.280 nan 0.000 0.521 208 S N -0.028 115.530 115.700 -0.236 0.000 2.419 208 S HA -0.235 4.235 4.470 -0.000 0.000 0.233 208 S C 1.418 175.908 174.600 -0.183 0.000 1.016 208 S CA 1.161 59.179 58.200 -0.303 0.000 0.974 208 S CB -0.611 62.366 63.200 -0.371 0.000 0.786 208 S HN 0.719 nan 8.310 nan 0.000 0.492 209 N N 0.705 119.296 118.700 -0.183 0.000 2.782 209 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 209 N C -1.097 174.449 175.510 0.059 0.000 1.101 209 N CA 1.080 54.039 53.050 -0.151 0.000 0.764 209 N CB -1.577 36.691 38.487 -0.366 0.000 1.122 209 N HN 0.624 nan 8.380 nan 0.000 0.561 210 E N 0.543 120.795 120.200 0.086 0.000 2.343 210 E HA 0.320 4.669 4.350 -0.000 0.000 0.269 210 E C -2.063 174.639 176.600 0.171 0.000 1.047 210 E CA -1.419 55.086 56.400 0.174 0.000 0.874 210 E CB 0.247 30.069 29.700 0.204 0.000 1.033 210 E HN 0.264 nan 8.360 nan 0.000 0.409 211 P HA 0.142 nan 4.420 nan 0.000 0.267 211 P C -0.239 177.342 177.300 0.468 0.000 1.205 211 P CA 0.422 63.688 63.100 0.276 0.000 0.765 211 P CB 0.439 32.279 31.700 0.234 0.000 0.828 212 I N 2.289 123.073 120.570 0.358 0.000 2.493 212 I HA 0.188 4.358 4.170 -0.000 0.000 0.298 212 I C 0.798 176.901 176.117 -0.024 0.000 0.998 212 I CA -1.105 60.344 61.300 0.248 0.000 1.137 212 I CB 1.810 39.943 38.000 0.221 0.000 1.310 212 I HN 0.390 nan 8.210 nan 0.000 0.445 213 C N 6.098 124.959 119.300 -0.731 0.000 2.419 213 C HA -0.059 4.401 4.460 -0.000 0.000 0.398 213 C C 1.875 176.758 174.990 -0.178 0.000 1.498 213 C CA 0.013 58.519 59.018 -0.854 0.000 1.494 213 C CB -0.584 26.618 27.740 -0.896 0.000 2.485 213 C HN 0.803 nan 8.230 nan 0.000 0.608 214 E N 3.337 123.477 120.200 -0.100 0.000 2.338 214 E HA -0.124 4.225 4.350 -0.000 0.000 0.197 214 E C 1.922 178.566 176.600 0.073 0.000 1.007 214 E CA 0.905 57.364 56.400 0.097 0.000 0.849 214 E CB -0.008 29.781 29.700 0.148 0.000 0.774 214 E HN 0.829 nan 8.360 nan 0.000 0.506 215 L N -0.038 121.018 121.223 -0.279 0.000 2.081 215 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 215 L C 2.267 179.079 176.870 -0.096 0.000 1.080 215 L CA 1.320 55.871 54.840 -0.483 0.000 0.754 215 L CB -0.636 40.699 42.059 -1.205 0.000 0.893 215 L HN 0.143 nan 8.230 nan 0.000 0.433 216 Y N -0.424 119.947 120.300 0.119 0.000 2.242 216 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 216 Y C 2.762 178.668 175.900 0.011 0.000 1.137 216 Y CA 1.076 59.303 58.100 0.211 0.000 1.181 216 Y CB -0.548 38.169 38.460 0.428 0.000 0.989 216 Y HN 0.060 nan 8.280 nan 0.000 0.527 217 R N -0.104 120.553 120.500 0.261 0.000 2.139 217 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 217 R C 1.021 177.218 176.300 -0.173 0.000 1.145 217 R CA 1.613 57.721 56.100 0.013 0.000 0.976 217 R CB -0.990 29.451 30.300 0.234 0.000 0.866 217 R HN 0.435 nan 8.270 nan 0.000 0.449 218 Y N -1.477 118.835 120.300 0.020 0.000 2.461 218 Y HA 0.276 4.826 4.550 -0.000 0.000 0.277 218 Y C 1.369 177.281 175.900 0.020 0.000 1.182 218 Y CA 0.413 58.544 58.100 0.052 0.000 1.276 218 Y CB 0.938 39.465 38.460 0.111 0.000 1.087 218 Y HN 0.328 nan 8.280 nan 0.000 0.519 219 G N -0.875 107.964 108.800 0.065 0.000 2.184 219 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 219 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 219 G C 0.020 174.869 174.900 -0.085 0.000 0.995 219 G CA -0.715 44.355 45.100 -0.051 0.000 0.651 219 G HN 0.172 nan 8.290 nan 0.000 0.511 220 F N 1.405 121.319 119.950 -0.060 0.000 2.459 220 F HA 0.460 4.986 4.527 -0.000 0.000 0.346 220 F C 1.864 177.842 175.800 0.297 0.000 1.128 220 F CA 1.267 59.261 58.000 -0.011 0.000 1.268 220 F CB 1.475 40.346 39.000 -0.215 0.000 1.161 220 F HN 0.104 nan 8.300 nan 0.000 0.583 221 T N -2.928 111.926 114.554 0.499 0.000 3.016 221 T HA 0.235 4.585 4.350 -0.000 0.000 0.271 221 T C 0.093 175.099 174.700 0.511 0.000 0.968 221 T CA -0.151 62.323 62.100 0.623 0.000 0.891 221 T CB 0.275 69.416 68.868 0.455 0.000 1.149 221 T HN 0.433 nan 8.240 nan 0.000 0.524 222 S N 0.541 116.498 115.700 0.428 0.000 2.543 222 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 222 S C -1.838 172.918 174.600 0.261 0.000 1.148 222 S CA -0.831 57.551 58.200 0.305 0.000 0.914 222 S CB 1.019 64.347 63.200 0.213 0.000 1.096 222 S HN 0.394 nan 8.310 nan 0.000 0.471 223 L N 4.397 125.730 121.223 0.182 0.000 2.294 223 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 223 L C 0.860 177.833 176.870 0.172 0.000 1.015 223 L CA -0.559 54.342 54.840 0.102 0.000 0.831 223 L CB 1.275 43.295 42.059 -0.066 0.000 1.217 223 L HN 0.796 nan 8.230 nan 0.000 0.420 224 G N 2.239 111.190 108.800 0.250 0.000 3.122 224 G HA2 0.311 4.271 3.960 -0.000 0.000 0.180 224 G HA3 0.311 4.271 3.960 -0.000 0.000 0.180 224 G C -0.563 174.476 174.900 0.232 0.000 1.279 224 G CA -0.633 44.589 45.100 0.204 0.000 0.987 224 G HN 0.662 nan 8.290 nan 0.000 0.589 225 N N -1.312 117.447 118.700 0.098 0.000 2.424 225 N HA 0.164 4.904 4.740 -0.000 0.000 0.257 225 N C 1.098 176.492 175.510 -0.192 0.000 1.250 225 N CA -0.254 52.772 53.050 -0.040 0.000 0.946 225 N CB 1.306 39.751 38.487 -0.070 0.000 1.175 225 N HN 0.116 nan 8.380 nan 0.000 0.477 226 V N -0.311 119.269 119.914 -0.557 0.000 2.453 226 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 226 V C 1.738 177.674 176.094 -0.264 0.000 1.068 226 V CA 1.808 63.616 62.300 -0.820 0.000 1.070 226 V CB -0.767 30.650 31.823 -0.678 0.000 0.664 226 V HN 0.707 nan 8.190 nan 0.000 0.461 227 E N -0.615 119.503 120.200 -0.137 0.000 2.474 227 E HA 0.025 4.374 4.350 -0.000 0.000 0.194 227 E C 1.462 178.069 176.600 0.012 0.000 1.041 227 E CA 0.256 56.629 56.400 -0.045 0.000 0.874 227 E CB 0.387 30.061 29.700 -0.044 0.000 0.914 227 E HN 0.713 nan 8.360 nan 0.000 0.498 228 E N -0.356 119.869 120.200 0.042 0.000 2.630 228 E HA 0.114 4.464 4.350 -0.000 0.000 0.218 228 E C -0.501 176.178 176.600 0.133 0.000 0.977 228 E CA 0.082 56.526 56.400 0.074 0.000 1.038 228 E CB 1.169 30.902 29.700 0.056 0.000 1.051 228 E HN -0.105 nan 8.360 nan 0.000 0.487 229 T N 1.121 115.809 114.554 0.223 0.000 2.848 229 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 229 T C -0.517 174.394 174.700 0.352 0.000 0.995 229 T CA -0.490 61.814 62.100 0.341 0.000 0.970 229 T CB 1.695 70.908 68.868 0.576 0.000 0.976 229 T HN -0.040 nan 8.240 nan 0.000 0.441 230 L N 2.724 123.967 121.223 0.033 0.000 2.376 230 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 230 L C -2.518 173.784 176.870 -0.947 0.000 1.013 230 L CA -2.969 51.665 54.840 -0.343 0.000 0.822 230 L CB 2.495 44.438 42.059 -0.194 0.000 1.388 230 L HN 0.341 nan 8.230 nan 0.000 0.413 231 P HA -0.074 nan 4.420 nan 0.000 0.267 231 P C -0.886 175.956 177.300 -0.763 0.000 1.201 231 P CA -0.042 62.212 63.100 -1.409 0.000 0.775 231 P CB 0.303 30.883 31.700 -1.866 0.000 0.854 232 N N 3.557 122.018 118.700 -0.398 0.000 2.452 232 N HA 0.011 4.751 4.740 -0.000 0.000 0.266 232 N C -1.328 174.217 175.510 0.058 0.000 1.209 232 N CA -1.507 51.502 53.050 -0.068 0.000 0.929 232 N CB 0.402 38.949 38.487 0.099 0.000 1.063 232 N HN 0.217 nan 8.380 nan 0.000 0.472 233 P HA -0.151 nan 4.420 nan 0.000 0.218 233 P C 0.652 177.946 177.300 -0.010 0.000 1.148 233 P CA 1.426 64.548 63.100 0.037 0.000 0.822 233 P CB 0.071 31.686 31.700 -0.140 0.000 0.784 234 H N -0.963 118.182 119.070 0.125 0.000 2.546 234 H HA 0.143 4.698 4.556 -0.000 0.000 0.277 234 H C 1.718 177.129 175.328 0.139 0.000 1.004 234 H CA 0.659 56.772 56.048 0.109 0.000 1.231 234 H CB -0.066 29.751 29.762 0.092 0.000 1.382 234 H HN 0.237 nan 8.280 nan 0.000 0.580 235 L N 0.496 121.894 121.223 0.291 0.000 2.640 235 L HA 0.133 4.473 4.340 -0.000 0.000 0.230 235 L C 1.157 178.201 176.870 0.290 0.000 1.123 235 L CA -0.108 54.927 54.840 0.325 0.000 0.900 235 L CB 0.360 42.597 42.059 0.297 0.000 1.146 235 L HN -0.056 nan 8.230 nan 0.000 0.484 236 R N 2.255 122.831 120.500 0.127 0.000 2.489 236 R HA 0.083 4.423 4.340 -0.000 0.000 0.287 236 R C -0.200 175.976 176.300 -0.207 0.000 1.053 236 R CA -0.038 55.879 56.100 -0.304 0.000 1.036 236 R CB 0.548 30.673 30.300 -0.292 0.000 0.966 236 R HN 0.067 nan 8.270 nan 0.000 0.432 237 K N 3.070 123.237 120.400 -0.389 0.000 2.298 237 K HA 0.070 4.390 4.320 -0.000 0.000 0.280 237 K C -0.766 175.711 176.600 -0.205 0.000 1.032 237 K CA 0.030 56.128 56.287 -0.315 0.000 0.958 237 K CB 0.824 33.029 32.500 -0.493 0.000 0.978 237 K HN 0.563 nan 8.250 nan 0.000 0.472 238 D N 0.817 121.150 120.400 -0.111 0.000 2.859 238 D HA 0.123 4.763 4.640 -0.000 0.000 0.223 238 D C 0.224 176.493 176.300 -0.051 0.000 1.218 238 D CA -0.581 53.370 54.000 -0.082 0.000 0.850 238 D CB 1.310 42.075 40.800 -0.058 0.000 1.656 238 D HN 0.247 nan 8.370 nan 0.000 0.484 239 K N 0.931 121.301 120.400 -0.051 0.000 2.063 239 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 239 K C 0.678 177.267 176.600 -0.018 0.000 1.048 239 K CA 0.987 57.252 56.287 -0.035 0.000 0.928 239 K CB -0.031 32.448 32.500 -0.035 0.000 0.713 239 K HN 0.374 nan 8.250 nan 0.000 0.442 240 N N 0.734 119.425 118.700 -0.015 0.000 2.314 240 N HA -0.012 4.728 4.740 -0.000 0.000 0.200 240 N C -0.517 174.994 175.510 0.001 0.000 1.135 240 N CA 0.189 53.235 53.050 -0.007 0.000 0.835 240 N CB 0.589 39.071 38.487 -0.008 0.000 0.989 240 N HN 0.105 nan 8.380 nan 0.000 0.478 241 S N -1.220 114.484 115.700 0.006 0.000 2.542 241 S HA 0.424 4.894 4.470 -0.000 0.000 0.293 241 S C -0.118 174.499 174.600 0.029 0.000 1.089 241 S CA -0.852 57.359 58.200 0.018 0.000 0.961 241 S CB 1.597 64.811 63.200 0.023 0.000 1.062 241 S HN 0.054 nan 8.310 nan 0.000 0.483 242 T N 3.306 117.877 114.554 0.028 0.000 2.866 242 T HA 0.229 4.579 4.350 -0.000 0.000 0.293 242 T C -2.295 172.433 174.700 0.046 0.000 1.005 242 T CA -0.404 61.714 62.100 0.030 0.000 1.162 242 T CB -0.897 67.983 68.868 0.020 0.000 0.968 242 T HN 0.482 nan 8.240 nan 0.000 0.530 243 P HA 0.142 nan 4.420 nan 0.000 0.266 243 P C 0.052 177.355 177.300 0.004 0.000 1.195 243 P CA -0.330 62.834 63.100 0.107 0.000 0.768 243 P CB 0.401 32.171 31.700 0.117 0.000 0.838 244 L N 2.705 123.817 121.223 -0.185 0.000 2.452 244 L HA 0.184 4.524 4.340 -0.000 0.000 0.267 244 L C 0.989 177.828 176.870 -0.051 0.000 1.188 244 L CA 0.018 54.697 54.840 -0.267 0.000 0.821 244 L CB 0.165 41.836 42.059 -0.646 0.000 1.102 244 L HN 0.312 nan 8.230 nan 0.000 0.470 245 K N 2.345 122.743 120.400 -0.002 0.000 2.156 245 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 245 K C -1.020 175.495 176.600 -0.141 0.000 0.950 245 K CA -1.010 55.279 56.287 0.005 0.000 0.849 245 K CB 2.098 34.578 32.500 -0.034 0.000 1.100 245 K HN 0.174 nan 8.250 nan 0.000 0.434 246 L N 2.568 123.656 121.223 -0.226 0.000 2.276 246 L HA 0.200 4.540 4.340 -0.000 0.000 0.286 246 L C 0.453 177.085 176.870 -0.396 0.000 1.061 246 L CA 0.196 54.725 54.840 -0.517 0.000 0.807 246 L CB 0.657 42.485 42.059 -0.384 0.000 1.177 246 L HN 0.571 nan 8.230 nan 0.000 0.429 247 N N 3.717 122.021 118.700 -0.660 0.000 2.353 247 N HA 0.028 4.768 4.740 -0.000 0.000 0.185 247 N C -0.153 174.879 175.510 -0.796 0.000 1.098 247 N CA 0.728 53.285 53.050 -0.822 0.000 0.872 247 N CB 0.279 38.077 38.487 -1.148 0.000 0.970 247 N HN 0.563 nan 8.380 nan 0.000 0.467 248 F N 0.556 120.519 119.950 0.023 0.000 2.764 248 F HA 0.366 4.893 4.527 -0.000 0.000 0.310 248 F C 1.609 177.456 175.800 0.077 0.000 1.124 248 F CA -0.807 57.243 58.000 0.084 0.000 1.252 248 F CB 0.082 39.126 39.000 0.073 0.000 1.010 248 F HN -0.164 nan 8.300 nan 0.000 0.518 249 E N 0.214 120.502 120.200 0.147 0.000 2.058 249 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 249 E C 1.660 178.351 176.600 0.152 0.000 0.997 249 E CA 2.010 58.484 56.400 0.124 0.000 0.801 249 E CB -0.201 29.552 29.700 0.089 0.000 0.746 249 E HN 0.633 nan 8.360 nan 0.000 0.450 250 W N 1.893 123.233 121.300 0.066 0.000 2.333 250 W HA -0.236 4.424 4.660 -0.000 0.000 0.316 250 W C 2.003 178.593 176.519 0.117 0.000 1.215 250 W CA 2.024 59.412 57.345 0.071 0.000 1.278 250 W CB -0.013 29.479 29.460 0.052 0.000 1.154 250 W HN -0.000 nan 8.180 nan 0.000 0.486 251 E N 0.172 120.650 120.200 0.464 0.000 2.085 251 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 251 E C 2.037 178.668 176.600 0.051 0.000 0.994 251 E CA 2.264 58.899 56.400 0.392 0.000 0.801 251 E CB -0.624 29.377 29.700 0.501 0.000 0.743 251 E HN 0.365 nan 8.360 nan 0.000 0.453 252 I N 0.600 121.174 120.570 0.007 0.000 2.202 252 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 252 I C 2.115 178.130 176.117 -0.170 0.000 1.091 252 I CA 1.266 62.509 61.300 -0.095 0.000 1.368 252 I CB -0.190 37.774 38.000 -0.060 0.000 1.058 252 I HN 0.097 nan 8.210 nan 0.000 0.410 253 E N 0.724 120.807 120.200 -0.195 0.000 2.106 253 E HA -0.185 4.164 4.350 -0.000 0.000 0.192 253 E C 1.003 177.380 176.600 -0.371 0.000 0.984 253 E CA 1.223 57.476 56.400 -0.246 0.000 0.806 253 E CB -0.096 29.474 29.700 -0.217 0.000 0.750 253 E HN 0.504 nan 8.360 nan 0.000 0.458 254 N N 0.683 119.029 118.700 -0.590 0.000 2.251 254 N HA 0.017 4.757 4.740 -0.000 0.000 0.217 254 N C -0.523 174.678 175.510 -0.515 0.000 1.124 254 N CA -0.217 52.423 53.050 -0.683 0.000 0.843 254 N CB 0.267 37.901 38.487 -1.421 0.000 1.024 254 N HN 0.110 nan 8.380 nan 0.000 0.501 255 R N 0.228 120.455 120.500 -0.455 0.000 2.758 255 R HA -0.088 4.252 4.340 -0.000 0.000 0.263 255 R C -0.515 175.412 176.300 -0.621 0.000 1.010 255 R CA -0.206 55.546 56.100 -0.579 0.000 1.114 255 R CB 0.082 30.152 30.300 -0.384 0.000 0.985 255 R HN 0.150 nan 8.270 nan 0.000 0.439 256 Y N 2.404 122.150 120.300 -0.923 0.000 2.677 256 Y HA -0.008 4.542 4.550 -0.000 0.000 0.335 256 Y C -0.037 175.547 175.900 -0.527 0.000 1.162 256 Y CA 0.638 58.357 58.100 -0.634 0.000 1.483 256 Y CB 0.434 38.587 38.460 -0.512 0.000 1.209 256 Y HN 0.512 nan 8.280 nan 0.000 0.528 257 K N 5.207 125.135 120.400 -0.786 0.000 2.295 257 K HA 0.155 4.475 4.320 -0.000 0.000 0.270 257 K C -0.589 175.712 176.600 -0.500 0.000 1.011 257 K CA -0.106 55.834 56.287 -0.577 0.000 0.953 257 K CB 0.527 32.786 32.500 -0.402 0.000 0.956 257 K HN 0.760 nan 8.250 nan 0.000 0.477 258 H N 0.003 118.959 119.070 -0.191 0.000 2.630 258 H HA 0.205 4.761 4.556 -0.000 0.000 0.343 258 H C -0.019 175.249 175.328 -0.100 0.000 1.232 258 H CA -1.105 54.881 56.048 -0.104 0.000 1.294 258 H CB 1.421 31.154 29.762 -0.050 0.000 1.746 258 H HN 0.693 nan 8.280 nan 0.000 0.593 259 N N -1.090 117.658 118.700 0.079 0.000 3.294 259 N HA 0.090 4.830 4.740 -0.000 0.000 0.355 259 N C 0.356 175.862 175.510 -0.006 0.000 1.497 259 N CA -0.724 52.332 53.050 0.010 0.000 0.707 259 N CB 0.341 38.824 38.487 -0.008 0.000 1.732 259 N HN 0.572 nan 8.380 nan 0.000 0.640 260 E N -0.757 119.432 120.200 -0.020 0.000 2.110 260 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 260 E C 1.447 178.019 176.600 -0.046 0.000 0.988 260 E CA 1.133 57.516 56.400 -0.029 0.000 0.804 260 E CB -0.119 29.566 29.700 -0.026 0.000 0.745 260 E HN 0.333 nan 8.360 nan 0.000 0.458 261 V N 0.896 120.780 119.914 -0.051 0.000 2.379 261 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 261 V C 2.403 178.430 176.094 -0.111 0.000 1.044 261 V CA 2.094 64.351 62.300 -0.072 0.000 1.036 261 V CB -0.439 31.345 31.823 -0.065 0.000 0.664 261 V HN 0.455 nan 8.190 nan 0.000 0.453 262 T N -3.137 111.340 114.554 -0.128 0.000 3.069 262 T HA 0.138 4.488 4.350 -0.000 0.000 0.252 262 T C 0.737 175.169 174.700 -0.446 0.000 1.053 262 T CA -0.278 61.667 62.100 -0.259 0.000 0.964 262 T CB -0.138 68.609 68.868 -0.201 0.000 1.005 262 T HN 0.313 nan 8.240 nan 0.000 0.532 263 K N 1.920 122.197 120.400 -0.204 0.000 2.543 263 K HA 0.271 4.591 4.320 -0.000 0.000 0.279 263 K C -0.220 176.287 176.600 -0.154 0.000 1.001 263 K CA 0.134 56.355 56.287 -0.110 0.000 1.088 263 K CB 0.034 32.505 32.500 -0.048 0.000 0.863 263 K HN 0.426 nan 8.250 nan 0.000 0.488 264 A N 5.059 127.853 122.820 -0.043 0.000 2.271 264 A HA 0.221 4.541 4.320 -0.000 0.000 0.317 264 A C -0.704 176.873 177.584 -0.013 0.000 1.245 264 A CA -0.780 51.230 52.037 -0.044 0.000 0.857 264 A CB 0.633 19.665 19.000 0.053 0.000 1.175 264 A HN 0.723 nan 8.150 nan 0.000 0.512 265 E N 3.044 123.215 120.200 -0.048 0.000 2.373 265 E HA 0.264 4.614 4.350 -0.000 0.000 0.267 265 E C -2.151 174.449 176.600 0.000 0.000 1.032 265 E CA -1.404 54.979 56.400 -0.027 0.000 0.889 265 E CB 0.505 30.175 29.700 -0.050 0.000 0.984 265 E HN 0.487 nan 8.360 nan 0.000 0.425 266 P HA 0.216 nan 4.420 nan 0.000 0.276 266 P C -0.296 177.041 177.300 0.061 0.000 1.230 266 P CA 0.073 63.207 63.100 0.056 0.000 0.776 266 P CB 0.482 32.217 31.700 0.058 0.000 0.888 267 I N 5.377 126.012 120.570 0.108 0.000 2.388 267 I HA 0.243 4.413 4.170 -0.000 0.000 0.281 267 I C -1.806 174.404 176.117 0.155 0.000 1.046 267 I CA -2.214 59.162 61.300 0.126 0.000 1.187 267 I CB 1.368 39.465 38.000 0.163 0.000 1.351 267 I HN 0.181 nan 8.210 nan 0.000 0.472 268 P HA 0.214 nan 4.420 nan 0.000 0.276 268 P C -0.078 177.265 177.300 0.072 0.000 1.252 268 P CA -0.438 62.720 63.100 0.096 0.000 0.802 268 P CB 1.695 33.437 31.700 0.070 0.000 1.035 269 I N 0.522 121.118 120.570 0.043 0.000 2.754 269 I HA 0.159 4.329 4.170 -0.000 0.000 0.285 269 I C 0.401 176.494 176.117 -0.039 0.000 1.166 269 I CA -0.346 60.928 61.300 -0.045 0.000 1.417 269 I CB 0.769 38.665 38.000 -0.173 0.000 1.382 269 I HN 0.416 nan 8.210 nan 0.000 0.588 270 A N 5.788 128.581 122.820 -0.045 0.000 2.425 270 A HA 0.100 4.420 4.320 -0.000 0.000 0.249 270 A C 0.910 178.474 177.584 -0.033 0.000 1.084 270 A CA -0.340 51.685 52.037 -0.019 0.000 0.781 270 A CB 0.227 19.230 19.000 0.005 0.000 1.019 270 A HN 0.878 nan 8.150 nan 0.000 0.490 271 D N 1.194 121.586 120.400 -0.014 0.000 2.123 271 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 271 D C 1.891 178.186 176.300 -0.009 0.000 0.992 271 D CA 1.977 55.969 54.000 -0.013 0.000 0.833 271 D CB -0.108 40.692 40.800 0.000 0.000 0.954 271 D HN 0.929 nan 8.370 nan 0.000 0.455 272 E N 0.949 121.150 120.200 0.001 0.000 2.153 272 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 272 E C 1.152 177.764 176.600 0.021 0.000 0.988 272 E CA 1.170 57.576 56.400 0.011 0.000 0.811 272 E CB -0.082 29.624 29.700 0.011 0.000 0.746 272 E HN 0.149 nan 8.360 nan 0.000 0.466 273 D N 0.955 121.367 120.400 0.019 0.000 2.103 273 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 273 D C 2.068 178.344 176.300 -0.040 0.000 0.978 273 D CA 0.594 54.615 54.000 0.035 0.000 0.829 273 D CB -0.365 40.444 40.800 0.016 0.000 0.981 273 D HN 0.155 nan 8.370 nan 0.000 0.464 274 L N 1.307 122.460 121.223 -0.118 0.000 1.971 274 L HA -0.189 4.150 4.340 -0.000 0.000 0.215 274 L C 2.356 179.199 176.870 -0.046 0.000 1.072 274 L CA 1.498 56.239 54.840 -0.165 0.000 0.758 274 L CB -0.853 41.122 42.059 -0.139 0.000 0.889 274 L HN -0.120 nan 8.230 nan 0.000 0.433 275 V N 0.120 120.028 119.914 -0.010 0.000 2.282 275 V HA -0.388 3.732 4.120 -0.000 0.000 0.249 275 V C 2.710 178.832 176.094 0.046 0.000 1.057 275 V CA 2.376 64.689 62.300 0.022 0.000 1.032 275 V CB -0.789 31.047 31.823 0.021 0.000 0.645 275 V HN 0.602 nan 8.190 nan 0.000 0.447 276 K N -0.211 120.221 120.400 0.054 0.000 2.057 276 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 276 K C 2.078 178.744 176.600 0.109 0.000 1.049 276 K CA 1.872 58.209 56.287 0.084 0.000 0.931 276 K CB -0.235 32.326 32.500 0.102 0.000 0.714 276 K HN 0.441 nan 8.250 nan 0.000 0.440 277 I N 0.972 121.606 120.570 0.106 0.000 2.286 277 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 277 I C 2.462 178.671 176.117 0.153 0.000 1.104 277 I CA 1.133 62.517 61.300 0.139 0.000 1.397 277 I CB -0.175 37.901 38.000 0.127 0.000 1.072 277 I HN 0.313 nan 8.210 nan 0.000 0.417 278 E N 0.876 121.145 120.200 0.115 0.000 2.204 278 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 278 E C 0.841 177.498 176.600 0.094 0.000 0.990 278 E CA 0.784 57.248 56.400 0.107 0.000 0.821 278 E CB 0.140 29.885 29.700 0.074 0.000 0.750 278 E HN 0.415 nan 8.360 nan 0.000 0.477 279 N N 0.421 119.196 118.700 0.124 0.000 2.378 279 N HA 0.073 4.813 4.740 -0.000 0.000 0.243 279 N C 0.693 176.399 175.510 0.327 0.000 1.137 279 N CA 0.086 53.251 53.050 0.191 0.000 0.862 279 N CB 0.567 39.151 38.487 0.161 0.000 1.116 279 N HN 0.239 nan 8.380 nan 0.000 0.499 280 L N -0.576 120.817 121.223 0.284 0.000 2.477 280 L HA 0.046 4.386 4.340 -0.000 0.000 0.220 280 L C 0.043 177.119 176.870 0.344 0.000 1.106 280 L CA 0.338 55.337 54.840 0.266 0.000 0.851 280 L CB -0.156 42.039 42.059 0.227 0.000 0.994 280 L HN 0.259 nan 8.230 nan 0.000 0.462 281 H N -1.050 118.042 119.070 0.036 0.000 3.109 281 H HA -0.119 4.437 4.556 -0.000 0.000 0.245 281 H C -0.394 174.911 175.328 -0.038 0.000 1.187 281 H CA 0.489 56.536 56.048 -0.001 0.000 1.136 281 H CB -1.603 28.159 29.762 -0.001 0.000 1.243 281 H HN 0.302 nan 8.280 nan 0.000 0.328 282 E N 0.239 120.468 120.200 0.048 0.000 2.331 282 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 282 E C -0.563 175.896 176.600 -0.233 0.000 0.895 282 E CA -0.711 55.601 56.400 -0.147 0.000 0.753 282 E CB 2.730 32.318 29.700 -0.188 0.000 1.216 282 E HN 0.163 nan 8.360 nan 0.000 0.434 283 D N 0.460 120.614 120.400 -0.410 0.000 2.228 283 D HA 0.467 5.107 4.640 -0.000 0.000 0.247 283 D C -1.354 174.519 176.300 -0.712 0.000 0.995 283 D CA -0.283 53.496 54.000 -0.369 0.000 0.903 283 D CB 0.828 41.470 40.800 -0.264 0.000 1.205 283 D HN 0.222 nan 8.370 nan 0.000 0.459 284 Y N 0.893 121.061 120.300 -0.220 0.000 2.462 284 Y HA 0.354 4.904 4.550 -0.000 0.000 0.346 284 Y C -0.369 175.317 175.900 -0.356 0.000 0.976 284 Y CA -1.062 56.897 58.100 -0.234 0.000 1.044 284 Y CB 1.025 39.402 38.460 -0.139 0.000 1.230 284 Y HN 0.276 nan 8.280 nan 0.000 0.455 285 Y N 3.674 123.861 120.300 -0.189 0.000 2.652 285 Y HA 0.051 4.601 4.550 -0.000 0.000 0.344 285 Y C -1.819 173.865 175.900 -0.360 0.000 1.254 285 Y CA -1.332 56.513 58.100 -0.425 0.000 1.480 285 Y CB -0.191 37.899 38.460 -0.617 0.000 1.345 285 Y HN 0.328 nan 8.280 nan 0.000 0.617 286 P HA -0.014 nan 4.420 nan 0.000 0.270 286 P C 0.708 177.571 177.300 -0.729 0.000 1.223 286 P CA 0.260 62.910 63.100 -0.749 0.000 0.785 286 P CB 0.721 31.523 31.700 -1.497 0.000 0.923 287 G N 1.095 109.490 108.800 -0.675 0.000 2.503 287 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.221 287 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.221 287 G C 0.911 175.346 174.900 -0.775 0.000 1.131 287 G CA 0.633 45.516 45.100 -0.361 0.000 0.756 287 G HN 0.719 nan 8.290 nan 0.000 0.572 288 W N -1.214 119.370 121.300 -1.193 0.000 2.961 288 W HA 0.353 5.013 4.660 -0.000 0.000 0.240 288 W C 1.160 177.463 176.519 -0.360 0.000 1.305 288 W CA -0.584 55.884 57.345 -1.463 0.000 1.465 288 W CB -0.591 28.248 29.460 -1.035 0.000 1.135 288 W HN 0.102 nan 8.180 nan 0.000 0.688 289 Y N 0.846 120.961 120.300 -0.308 0.000 2.583 289 Y HA 0.154 4.704 4.550 -0.000 0.000 0.293 289 Y C 0.885 176.777 175.900 -0.013 0.000 1.157 289 Y CA -0.056 57.968 58.100 -0.128 0.000 1.315 289 Y CB -0.374 37.936 38.460 -0.251 0.000 1.021 289 Y HN -0.063 nan 8.280 nan 0.000 0.536 290 L N 0.223 121.566 121.223 0.200 0.000 2.282 290 L HA 0.330 4.670 4.340 -0.000 0.000 0.288 290 L C 0.644 177.779 176.870 0.443 0.000 1.033 290 L CA -0.298 54.715 54.840 0.289 0.000 0.807 290 L CB 1.175 43.425 42.059 0.317 0.000 1.209 290 L HN 0.026 nan 8.230 nan 0.000 0.423 291 V N -0.388 119.709 119.914 0.306 0.000 3.398 291 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 291 V C 0.162 176.373 176.094 0.195 0.000 1.496 291 V CA -0.276 62.221 62.300 0.329 0.000 1.044 291 V CB 0.456 32.453 31.823 0.290 0.000 0.880 291 V HN 0.714 nan 8.190 nan 0.000 0.443 292 D N 2.133 122.615 120.400 0.136 0.000 2.352 292 D HA 0.152 4.792 4.640 -0.000 0.000 0.245 292 D C 0.956 177.299 176.300 0.071 0.000 1.224 292 D CA 0.196 54.238 54.000 0.070 0.000 0.879 292 D CB 0.970 41.777 40.800 0.011 0.000 1.057 292 D HN 0.336 nan 8.370 nan 0.000 0.491 293 D N 3.142 123.581 120.400 0.065 0.000 2.190 293 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 293 D C 1.183 177.505 176.300 0.036 0.000 0.992 293 D CA 0.973 55.004 54.000 0.053 0.000 0.854 293 D CB 0.391 41.216 40.800 0.042 0.000 0.936 293 D HN 0.518 nan 8.370 nan 0.000 0.462 294 K N 0.203 120.613 120.400 0.017 0.000 2.442 294 K HA -0.007 4.312 4.320 -0.000 0.000 0.198 294 K C 1.687 178.287 176.600 -0.001 0.000 1.042 294 K CA 0.425 56.714 56.287 0.003 0.000 0.958 294 K CB 0.209 32.702 32.500 -0.012 0.000 0.766 294 K HN 0.208 nan 8.250 nan 0.000 0.474 295 L N -0.593 120.629 121.223 -0.003 0.000 2.858 295 L HA 0.133 4.473 4.340 -0.000 0.000 0.251 295 L C 1.847 178.769 176.870 0.086 0.000 1.149 295 L CA -0.086 54.749 54.840 -0.009 0.000 0.955 295 L CB 0.163 42.109 42.059 -0.188 0.000 1.289 295 L HN 0.121 nan 8.230 nan 0.000 0.542 296 E N 1.681 121.939 120.200 0.095 0.000 2.130 296 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 296 E C 1.505 178.192 176.600 0.145 0.000 0.998 296 E CA 1.383 57.865 56.400 0.136 0.000 0.806 296 E CB 0.231 29.994 29.700 0.105 0.000 0.738 296 E HN 0.436 nan 8.360 nan 0.000 0.459 297 R N -0.589 119.981 120.500 0.116 0.000 2.426 297 R HA 0.247 4.587 4.340 -0.000 0.000 0.263 297 R C 1.622 177.992 176.300 0.116 0.000 0.961 297 R CA 0.308 56.477 56.100 0.115 0.000 1.086 297 R CB 0.534 30.889 30.300 0.092 0.000 1.186 297 R HN 0.066 nan 8.270 nan 0.000 0.537 298 A N 0.942 123.849 122.820 0.145 0.000 2.076 298 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 298 A C 2.010 179.650 177.584 0.094 0.000 1.160 298 A CA 1.606 53.740 52.037 0.162 0.000 0.653 298 A CB -0.409 18.792 19.000 0.335 0.000 0.801 298 A HN 0.439 nan 8.150 nan 0.000 0.455 299 G N -1.269 107.573 108.800 0.069 0.000 3.141 299 G HA2 0.299 4.259 3.960 -0.000 0.000 0.218 299 G HA3 0.299 4.259 3.960 -0.000 0.000 0.218 299 G C 0.748 175.672 174.900 0.041 0.000 1.170 299 G CA -0.340 44.759 45.100 -0.001 0.000 0.769 299 G HN 0.481 nan 8.290 nan 0.000 0.546 300 R N 0.000 120.545 120.500 0.076 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 56.154 56.100 0.089 0.000 0.921 300 R CB 0.000 30.367 30.300 0.111 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535