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 2o4z_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.278 175.328 -0.084 0.000 0.993 4 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 4 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 5 W N 1.964 123.327 121.300 0.104 0.000 2.293 5 W HA 0.405 5.080 4.660 0.024 0.000 0.342 5 W C -0.404 176.090 176.519 -0.042 0.000 1.274 5 W CA 0.714 58.073 57.345 0.023 0.000 1.290 5 W CB -0.574 28.766 29.460 -0.201 0.000 1.176 5 W HN 0.677 nan 8.180 nan 0.000 0.570 6 G N 2.104 110.989 108.800 0.141 0.000 2.827 6 G HA2 0.383 4.335 3.960 -0.014 0.000 0.202 6 G HA3 0.383 4.335 3.960 -0.014 0.000 0.202 6 G C -1.350 173.444 174.900 -0.177 0.000 1.185 6 G CA -0.619 44.344 45.100 -0.227 0.000 0.920 6 G HN 0.478 nan 8.290 nan 0.000 0.550 7 Y N 0.667 120.906 120.300 -0.101 0.000 2.453 7 Y HA 0.395 4.928 4.550 -0.027 0.000 0.247 7 Y C 1.875 177.705 175.900 -0.117 0.000 1.124 7 Y CA -0.055 58.003 58.100 -0.070 0.000 1.243 7 Y CB 0.879 39.292 38.460 -0.078 0.000 1.213 7 Y HN 0.626 nan 8.280 nan 0.000 0.523 8 G N 0.281 109.070 108.800 -0.019 0.000 2.570 8 G HA2 0.007 3.959 3.960 -0.014 0.000 0.276 8 G HA3 0.007 3.959 3.960 -0.014 0.000 0.276 8 G C 0.875 175.741 174.900 -0.058 0.000 1.346 8 G CA -0.305 44.785 45.100 -0.016 0.000 1.034 8 G HN 0.182 nan 8.290 nan 0.000 0.512 9 K N -1.491 118.853 120.400 -0.093 0.000 2.152 9 K HA -0.122 4.190 4.320 -0.014 0.000 0.206 9 K C 1.816 178.193 176.600 -0.373 0.000 1.048 9 K CA 1.610 57.751 56.287 -0.243 0.000 0.933 9 K CB -0.085 32.188 32.500 -0.378 0.000 0.721 9 K HN 0.656 nan 8.250 nan 0.000 0.447 10 H N -1.981 116.989 119.070 -0.167 0.000 2.874 10 H HA 0.119 4.665 4.556 -0.016 0.000 0.264 10 H C 0.159 175.050 175.328 -0.728 0.000 1.007 10 H CA 0.438 56.218 56.048 -0.446 0.000 1.207 10 H CB 0.596 30.226 29.762 -0.221 0.000 1.487 10 H HN 0.302 nan 8.280 nan 0.000 0.505 11 N N -0.436 118.092 118.700 -0.285 0.000 2.167 11 N HA 0.107 4.838 4.740 -0.014 0.000 0.234 11 N C 0.583 176.177 175.510 0.141 0.000 1.312 11 N CA 0.165 53.165 53.050 -0.085 0.000 0.861 11 N CB -0.005 38.470 38.487 -0.020 0.000 1.217 11 N HN 0.137 nan 8.380 nan 0.000 0.504 12 G N 1.131 109.949 108.800 0.029 0.000 2.621 12 G HA2 0.325 4.276 3.960 -0.014 0.000 0.271 12 G HA3 0.325 4.276 3.960 -0.014 0.000 0.271 12 G C -1.555 172.983 174.900 -0.603 0.000 1.236 12 G CA -1.166 43.854 45.100 -0.133 0.000 0.958 12 G HN -0.064 nan 8.290 nan 0.000 0.512 13 P HA -0.111 nan 4.420 nan 0.000 0.218 13 P C 1.718 178.530 177.300 -0.813 0.000 1.146 13 P CA 1.353 63.299 63.100 -1.923 0.000 0.813 13 P CB 0.174 31.071 31.700 -1.339 0.000 0.778 14 E N -1.106 118.828 120.200 -0.444 0.000 2.347 14 E HA -0.202 4.140 4.350 -0.014 0.000 0.196 14 E C 1.189 177.683 176.600 -0.177 0.000 1.008 14 E CA 1.217 57.459 56.400 -0.264 0.000 0.852 14 E CB -0.959 28.579 29.700 -0.270 0.000 0.783 14 E HN 0.466 nan 8.360 nan 0.000 0.505 15 H N -1.495 117.532 119.070 -0.072 0.000 2.654 15 H HA 0.052 4.600 4.556 -0.012 0.000 0.264 15 H C 1.063 176.480 175.328 0.147 0.000 0.954 15 H CA 0.117 56.196 56.048 0.051 0.000 1.199 15 H CB 0.064 29.858 29.762 0.054 0.000 1.446 15 H HN 0.214 nan 8.280 nan 0.000 0.516 16 W N 1.862 123.248 121.300 0.142 0.000 2.374 16 W HA -0.133 4.519 4.660 -0.013 0.000 0.288 16 W C 2.422 179.010 176.519 0.115 0.000 1.218 16 W CA 1.323 58.746 57.345 0.130 0.000 1.245 16 W CB -1.167 28.326 29.460 0.056 0.000 1.126 16 W HN 0.561 nan 8.180 nan 0.000 0.545 17 H N -0.510 118.725 119.070 0.276 0.000 2.457 17 H HA -0.078 4.470 4.556 -0.014 0.000 0.297 17 H C 1.804 177.195 175.328 0.106 0.000 1.092 17 H CA 1.999 58.147 56.048 0.167 0.000 1.309 17 H CB -0.641 29.170 29.762 0.083 0.000 1.382 17 H HN 0.031 nan 8.280 nan 0.000 0.535 18 K N -0.106 119.930 120.400 -0.607 0.000 2.097 18 K HA -0.102 4.210 4.320 -0.014 0.000 0.205 18 K C 1.207 177.669 176.600 -0.229 0.000 1.050 18 K CA 1.416 57.448 56.287 -0.426 0.000 0.938 18 K CB 0.155 32.428 32.500 -0.378 0.000 0.718 18 K HN 0.344 nan 8.250 nan 0.000 0.442 19 D N -0.898 119.363 120.400 -0.231 0.000 2.327 19 D HA 0.036 4.667 4.640 -0.014 0.000 0.205 19 D C -0.422 175.414 176.300 -0.774 0.000 0.989 19 D CA 0.692 54.387 54.000 -0.508 0.000 0.873 19 D CB 0.437 40.848 40.800 -0.648 0.000 0.955 19 D HN 0.004 nan 8.370 nan 0.000 0.515 20 F N -0.250 119.689 119.950 -0.018 0.000 2.660 20 F HA 0.305 4.822 4.527 -0.017 0.000 0.352 20 F C -1.823 174.000 175.800 0.039 0.000 1.257 20 F CA -1.991 56.001 58.000 -0.014 0.000 1.200 20 F CB 1.925 40.880 39.000 -0.075 0.000 1.473 20 F HN -0.232 nan 8.300 nan 0.000 0.561 21 P HA -0.172 nan 4.420 nan 0.000 0.218 21 P C 2.010 179.393 177.300 0.139 0.000 1.146 21 P CA 1.253 64.433 63.100 0.134 0.000 0.813 21 P CB 0.419 32.164 31.700 0.076 0.000 0.778 22 I N -1.027 119.625 120.570 0.136 0.000 3.010 22 I HA -0.203 3.959 4.170 -0.014 0.000 0.271 22 I C 1.793 177.982 176.117 0.119 0.000 1.293 22 I CA 0.444 61.810 61.300 0.109 0.000 1.452 22 I CB -0.204 37.849 38.000 0.089 0.000 1.082 22 I HN -0.097 nan 8.210 nan 0.000 0.484 23 A N 0.461 123.381 122.820 0.167 0.000 2.032 23 A HA -0.228 4.084 4.320 -0.014 0.000 0.221 23 A C 1.980 179.632 177.584 0.114 0.000 1.165 23 A CA 1.562 53.704 52.037 0.175 0.000 0.645 23 A CB -0.303 18.859 19.000 0.271 0.000 0.807 23 A HN 0.487 nan 8.150 nan 0.000 0.453 24 K N -0.502 119.952 120.400 0.091 0.000 2.514 24 K HA 0.255 4.567 4.320 -0.014 0.000 0.207 24 K C 0.897 177.522 176.600 0.041 0.000 1.035 24 K CA 0.106 56.417 56.287 0.041 0.000 1.113 24 K CB 0.725 33.231 32.500 0.010 0.000 0.846 24 K HN 0.382 nan 8.250 nan 0.000 0.491 25 G N 0.826 109.661 108.800 0.059 0.000 2.570 25 G HA2 -0.028 3.924 3.960 -0.014 0.000 0.276 25 G HA3 -0.028 3.924 3.960 -0.014 0.000 0.276 25 G C 0.520 175.451 174.900 0.052 0.000 1.346 25 G CA -0.309 44.824 45.100 0.055 0.000 1.034 25 G HN 0.084 nan 8.290 nan 0.000 0.512 26 E N -0.608 119.624 120.200 0.053 0.000 2.442 26 E HA -0.004 4.338 4.350 -0.014 0.000 0.195 26 E C 1.181 177.827 176.600 0.076 0.000 1.030 26 E CA 0.307 56.739 56.400 0.054 0.000 0.869 26 E CB 0.297 30.025 29.700 0.046 0.000 0.857 26 E HN 0.642 nan 8.360 nan 0.000 0.505 27 R N 0.490 121.047 120.500 0.095 0.000 2.638 27 R HA 0.278 4.610 4.340 -0.014 0.000 0.269 27 R C -0.180 176.221 176.300 0.168 0.000 1.393 27 R CA -0.408 55.776 56.100 0.140 0.000 1.531 27 R CB 0.360 30.742 30.300 0.137 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.903 120.790 119.800 0.145 0.000 2.259 28 Q HA 0.416 4.747 4.340 -0.014 0.000 0.246 28 Q C -0.463 175.637 176.000 0.166 0.000 0.920 28 Q CA -0.229 55.660 55.803 0.143 0.000 0.895 28 Q CB 2.197 30.993 28.738 0.097 0.000 1.220 28 Q HN 0.357 nan 8.270 nan 0.000 0.439 29 S N 2.298 118.092 115.700 0.156 0.000 2.600 29 S HA 0.659 5.120 4.470 -0.014 0.000 0.300 29 S C -2.333 172.244 174.600 -0.037 0.000 1.087 29 S CA -1.131 57.105 58.200 0.060 0.000 0.965 29 S CB 2.052 65.306 63.200 0.091 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.504 nan 4.420 nan 0.000 0.282 30 P C -0.893 176.239 177.300 -0.280 0.000 1.287 30 P CA -0.448 62.300 63.100 -0.585 0.000 0.792 30 P CB 0.655 31.812 31.700 -0.904 0.000 1.163 31 V N -3.996 115.757 119.914 -0.269 0.000 3.141 31 V HA 0.578 4.690 4.120 -0.014 0.000 0.312 31 V C -0.743 175.277 176.094 -0.124 0.000 1.157 31 V CA -1.057 61.127 62.300 -0.194 0.000 1.041 31 V CB 1.429 33.049 31.823 -0.338 0.000 1.071 31 V HN 0.413 nan 8.190 nan 0.000 0.441 32 D N 0.602 120.928 120.400 -0.124 0.000 2.304 32 D HA 0.441 5.073 4.640 -0.014 0.000 0.250 32 D C -0.429 175.769 176.300 -0.170 0.000 1.107 32 D CA -0.061 53.876 54.000 -0.105 0.000 0.885 32 D CB 0.929 41.675 40.800 -0.090 0.000 1.192 32 D HN 0.632 nan 8.370 nan 0.000 0.436 33 I N 3.156 123.603 120.570 -0.204 0.000 2.307 33 I HA 0.138 4.300 4.170 -0.014 0.000 0.287 33 I C -0.130 175.780 176.117 -0.345 0.000 1.054 33 I CA -0.500 60.578 61.300 -0.369 0.000 1.218 33 I CB 0.994 38.613 38.000 -0.634 0.000 1.398 33 I HN 0.373 nan 8.210 nan 0.000 0.475 34 D N 4.155 124.411 120.400 -0.240 0.000 2.374 34 D HA 0.032 4.663 4.640 -0.014 0.000 0.240 34 D C 1.602 177.808 176.300 -0.156 0.000 1.229 34 D CA -0.034 53.881 54.000 -0.143 0.000 0.895 34 D CB 0.942 41.703 40.800 -0.066 0.000 1.046 34 D HN 0.646 nan 8.370 nan 0.000 0.498 35 T N 0.831 115.273 114.554 -0.186 0.000 2.929 35 T HA -0.196 4.145 4.350 -0.014 0.000 0.271 35 T C 1.303 175.916 174.700 -0.145 0.000 1.085 35 T CA 0.970 62.976 62.100 -0.157 0.000 1.125 35 T CB -0.149 68.642 68.868 -0.127 0.000 0.874 35 T HN 0.504 nan 8.240 nan 0.000 0.494 36 H N 0.170 119.260 119.070 0.033 0.000 2.553 36 H HA 0.233 4.781 4.556 -0.014 0.000 0.265 36 H C 1.512 176.852 175.328 0.021 0.000 0.964 36 H CA 0.946 57.017 56.048 0.037 0.000 1.156 36 H CB 0.327 30.104 29.762 0.025 0.000 1.411 36 H HN 0.449 nan 8.280 nan 0.000 0.558 37 T N -0.025 114.581 114.554 0.087 0.000 3.015 37 T HA 0.226 4.568 4.350 -0.014 0.000 0.250 37 T C 1.188 175.907 174.700 0.033 0.000 1.057 37 T CA 0.121 62.249 62.100 0.047 0.000 1.066 37 T CB 0.258 69.137 68.868 0.018 0.000 0.959 37 T HN 0.291 nan 8.240 nan 0.000 0.488 38 A N 2.091 124.927 122.820 0.027 0.000 2.477 38 A HA 0.407 4.718 4.320 -0.014 0.000 0.246 38 A C 0.222 177.840 177.584 0.057 0.000 1.078 38 A CA 0.045 52.116 52.037 0.056 0.000 0.770 38 A CB 0.110 19.180 19.000 0.115 0.000 1.011 38 A HN 0.268 nan 8.150 nan 0.000 0.494 39 K N 2.288 122.713 120.400 0.042 0.000 2.206 39 K HA 0.285 4.596 4.320 -0.014 0.000 0.264 39 K C -0.880 175.710 176.600 -0.017 0.000 0.967 39 K CA -0.581 55.719 56.287 0.022 0.000 0.844 39 K CB 0.807 33.316 32.500 0.016 0.000 1.099 39 K HN 0.724 nan 8.250 nan 0.000 0.441 40 Y N 3.366 123.585 120.300 -0.135 0.000 2.805 40 Y HA -0.107 4.435 4.550 -0.014 0.000 0.331 40 Y C -0.249 175.584 175.900 -0.111 0.000 1.241 40 Y CA 0.423 58.410 58.100 -0.187 0.000 1.546 40 Y CB 0.479 38.835 38.460 -0.173 0.000 1.248 40 Y HN 0.528 nan 8.280 nan 0.000 0.559 41 D N 9.233 129.144 120.400 -0.816 0.000 2.441 41 D HA 0.247 4.879 4.640 -0.014 0.000 0.231 41 D C -2.032 173.734 176.300 -0.891 0.000 1.073 41 D CA -2.623 51.001 54.000 -0.626 0.000 0.850 41 D CB 1.641 42.266 40.800 -0.292 0.000 1.062 41 D HN 0.361 nan 8.370 nan 0.000 0.524 42 P HA -0.079 nan 4.420 nan 0.000 0.229 42 P C 0.997 178.178 177.300 -0.200 0.000 1.160 42 P CA 0.510 63.344 63.100 -0.444 0.000 0.777 42 P CB 0.180 31.795 31.700 -0.142 0.000 0.814 43 S N -1.458 114.137 115.700 -0.175 0.000 2.562 43 S HA 0.033 4.495 4.470 -0.014 0.000 0.221 43 S C 0.885 175.444 174.600 -0.068 0.000 0.975 43 S CA -0.185 57.961 58.200 -0.090 0.000 0.918 43 S CB -0.897 62.264 63.200 -0.066 0.000 0.772 43 S HN -0.103 nan 8.310 nan 0.000 0.531 44 L N 3.119 124.284 121.223 -0.098 0.000 2.500 44 L HA 0.371 4.702 4.340 -0.014 0.000 0.272 44 L C 0.256 177.124 176.870 -0.003 0.000 1.149 44 L CA 0.414 55.235 54.840 -0.032 0.000 0.897 44 L CB -0.097 41.934 42.059 -0.046 0.000 1.178 44 L HN 0.159 nan 8.230 nan 0.000 0.473 45 K N 5.404 125.815 120.400 0.018 0.000 2.219 45 K HA 0.301 4.613 4.320 -0.014 0.000 0.258 45 K C -2.148 174.479 176.600 0.044 0.000 1.008 45 K CA -1.157 55.142 56.287 0.020 0.000 0.928 45 K CB -0.147 32.358 32.500 0.007 0.000 0.983 45 K HN 0.350 nan 8.250 nan 0.000 0.484 46 P HA -0.018 nan 4.420 nan 0.000 0.269 46 P C -0.624 176.698 177.300 0.037 0.000 1.209 46 P CA -0.218 62.910 63.100 0.046 0.000 0.776 46 P CB 0.464 32.176 31.700 0.020 0.000 0.876 47 L N 2.080 123.343 121.223 0.067 0.000 2.331 47 L HA 0.242 4.574 4.340 -0.014 0.000 0.278 47 L C 0.243 177.069 176.870 -0.074 0.000 1.106 47 L CA 0.155 54.984 54.840 -0.019 0.000 0.824 47 L CB 0.713 42.765 42.059 -0.011 0.000 1.142 47 L HN 0.356 nan 8.230 nan 0.000 0.443 48 S N 3.945 119.571 115.700 -0.125 0.000 2.566 48 S HA 0.478 4.939 4.470 -0.014 0.000 0.324 48 S C -0.759 173.712 174.600 -0.215 0.000 1.081 48 S CA -0.590 57.526 58.200 -0.139 0.000 1.105 48 S CB 0.923 64.062 63.200 -0.103 0.000 0.981 48 S HN 0.360 nan 8.310 nan 0.000 0.464 49 V N 5.118 124.872 119.914 -0.267 0.000 2.311 49 V HA 0.450 4.562 4.120 -0.014 0.000 0.275 49 V C -0.165 175.677 176.094 -0.421 0.000 1.022 49 V CA -0.616 61.414 62.300 -0.450 0.000 0.830 49 V CB 1.242 32.731 31.823 -0.557 0.000 1.012 49 V HN 0.853 nan 8.190 nan 0.000 0.452 50 S N 4.736 120.238 115.700 -0.330 0.000 2.516 50 S HA 0.458 4.919 4.470 -0.014 0.000 0.268 50 S C 0.044 174.681 174.600 0.062 0.000 1.251 50 S CA -0.441 57.682 58.200 -0.129 0.000 1.153 50 S CB 0.046 63.211 63.200 -0.058 0.000 1.009 50 S HN 0.743 nan 8.310 nan 0.000 0.479 51 Y N 1.103 121.381 120.300 -0.036 0.000 2.555 51 Y HA 0.039 4.582 4.550 -0.012 0.000 0.259 51 Y C 1.347 177.238 175.900 -0.014 0.000 1.179 51 Y CA -0.760 57.320 58.100 -0.033 0.000 1.230 51 Y CB 0.316 38.750 38.460 -0.044 0.000 1.146 51 Y HN 0.533 nan 8.280 nan 0.000 0.526 52 D N 0.452 120.926 120.400 0.124 0.000 2.104 52 D HA -0.220 4.411 4.640 -0.014 0.000 0.194 52 D C 1.120 177.461 176.300 0.069 0.000 0.994 52 D CA 1.184 55.227 54.000 0.071 0.000 0.830 52 D CB -0.176 40.646 40.800 0.037 0.000 0.959 52 D HN 0.326 nan 8.370 nan 0.000 0.452 53 Q N 0.183 120.027 119.800 0.075 0.000 2.222 53 Q HA 0.368 4.699 4.340 -0.014 0.000 0.206 53 Q C -0.409 175.649 176.000 0.096 0.000 0.877 53 Q CA -0.238 55.607 55.803 0.070 0.000 0.958 53 Q CB 0.533 29.303 28.738 0.054 0.000 1.075 53 Q HN 0.293 nan 8.270 nan 0.000 0.483 54 A N 0.368 123.258 122.820 0.117 0.000 2.546 54 A HA 0.251 4.562 4.320 -0.014 0.000 0.243 54 A C -0.070 177.674 177.584 0.268 0.000 1.063 54 A CA 0.231 52.373 52.037 0.174 0.000 0.757 54 A CB 0.207 19.266 19.000 0.099 0.000 0.991 54 A HN 0.215 nan 8.150 nan 0.000 0.503 55 T N 2.808 117.569 114.554 0.344 0.000 2.963 55 T HA 0.420 4.761 4.350 -0.014 0.000 0.343 55 T C 0.389 175.170 174.700 0.135 0.000 1.146 55 T CA -0.040 62.188 62.100 0.214 0.000 1.016 55 T CB 0.247 69.197 68.868 0.136 0.000 1.046 55 T HN 0.921 nan 8.240 nan 0.000 0.496 56 S N 3.120 118.732 115.700 -0.148 0.000 2.579 56 S HA 0.423 4.885 4.470 -0.014 0.000 0.275 56 S C 0.828 175.275 174.600 -0.254 0.000 1.345 56 S CA -0.709 57.115 58.200 -0.626 0.000 1.031 56 S CB 0.740 63.599 63.200 -0.569 0.000 0.892 56 S HN 0.588 nan 8.310 nan 0.000 0.529 57 L N 0.705 121.788 121.223 -0.233 0.000 2.588 57 L HA 0.397 4.728 4.340 -0.014 0.000 0.194 57 L C 0.681 177.525 176.870 -0.043 0.000 1.070 57 L CA -0.157 54.627 54.840 -0.094 0.000 0.852 57 L CB 0.026 42.049 42.059 -0.061 0.000 1.199 57 L HN 0.856 nan 8.230 nan 0.000 0.486 58 R N -0.626 119.843 120.500 -0.052 0.000 2.728 58 R HA 0.554 4.886 4.340 -0.014 0.000 0.274 58 R C -1.450 174.795 176.300 -0.091 0.000 1.030 58 R CA -0.623 55.472 56.100 -0.008 0.000 0.876 58 R CB 1.592 31.872 30.300 -0.033 0.000 1.259 58 R HN -0.036 nan 8.270 nan 0.000 0.468 59 I N 1.493 121.969 120.570 -0.157 0.000 2.433 59 I HA 0.580 4.741 4.170 -0.014 0.000 0.292 59 I C -1.571 174.436 176.117 -0.183 0.000 1.001 59 I CA -1.429 59.695 61.300 -0.292 0.000 1.119 59 I CB 1.721 39.324 38.000 -0.661 0.000 1.289 59 I HN 0.675 nan 8.210 nan 0.000 0.438 60 L N 8.248 129.397 121.223 -0.125 0.000 2.410 60 L HA 0.529 4.861 4.340 -0.014 0.000 0.270 60 L C -1.208 175.636 176.870 -0.043 0.000 0.983 60 L CA -0.296 54.492 54.840 -0.085 0.000 0.822 60 L CB 1.657 43.670 42.059 -0.078 0.000 1.285 60 L HN 0.595 nan 8.230 nan 0.000 0.409 61 N N 2.815 121.487 118.700 -0.047 0.000 2.420 61 N HA 0.165 4.897 4.740 -0.014 0.000 0.249 61 N C -0.246 175.227 175.510 -0.063 0.000 1.033 61 N CA -0.175 52.863 53.050 -0.020 0.000 0.944 61 N CB 0.702 39.179 38.487 -0.018 0.000 1.113 61 N HN 0.775 nan 8.380 nan 0.000 0.502 62 N N 2.807 121.425 118.700 -0.137 0.000 2.251 62 N HA 0.173 4.905 4.740 -0.014 0.000 0.217 62 N C 0.998 176.408 175.510 -0.167 0.000 1.124 62 N CA 0.120 53.059 53.050 -0.186 0.000 0.843 62 N CB 0.062 38.384 38.487 -0.274 0.000 1.024 62 N HN 0.626 nan 8.380 nan 0.000 0.501 63 G N 0.341 109.103 108.800 -0.063 0.000 2.184 63 G HA2 -0.385 3.566 3.960 -0.014 0.000 0.264 63 G HA3 -0.385 3.566 3.960 -0.014 0.000 0.264 63 G C 0.594 175.621 174.900 0.211 0.000 0.975 63 G CA 1.018 46.157 45.100 0.065 0.000 0.642 63 G HN 0.811 nan 8.290 nan 0.000 0.536 64 H N -2.593 116.580 119.070 0.171 0.000 3.436 64 H HA 0.777 5.337 4.556 0.007 0.000 0.244 64 H C 0.964 176.442 175.328 0.249 0.000 1.009 64 H CA 0.958 57.188 56.048 0.303 0.000 1.129 64 H CB -0.046 29.824 29.762 0.179 0.000 1.473 64 H HN 1.231 nan 8.280 nan 0.000 0.510 65 A N 0.496 123.251 122.820 -0.108 0.000 2.593 65 A HA 0.580 4.891 4.320 -0.014 0.000 0.304 65 A C -1.771 175.817 177.584 0.006 0.000 1.233 65 A CA -0.567 51.444 52.037 -0.042 0.000 0.661 65 A CB 0.506 19.441 19.000 -0.108 0.000 1.338 65 A HN 0.392 nan 8.150 nan 0.000 0.495 66 F N -0.159 119.824 119.950 0.055 0.000 2.495 66 F HA 0.735 5.240 4.527 -0.036 0.000 0.327 66 F C -0.590 175.181 175.800 -0.048 0.000 1.103 66 F CA -0.930 57.032 58.000 -0.065 0.000 0.949 66 F CB 1.170 40.084 39.000 -0.142 0.000 1.142 66 F HN 0.445 nan 8.300 nan 0.000 0.457 67 N N 2.199 120.909 118.700 0.018 0.000 2.424 67 N HA 0.481 5.213 4.740 -0.014 0.000 0.271 67 N C -1.446 173.975 175.510 -0.148 0.000 0.985 67 N CA -0.893 52.120 53.050 -0.063 0.000 0.921 67 N CB 2.262 40.711 38.487 -0.064 0.000 1.149 67 N HN 0.455 nan 8.380 nan 0.000 0.492 68 V N 2.752 122.448 119.914 -0.363 0.000 2.389 68 V HA 0.108 4.219 4.120 -0.014 0.000 0.264 68 V C 0.125 176.015 176.094 -0.339 0.000 1.049 68 V CA -0.184 61.802 62.300 -0.524 0.000 0.932 68 V CB 0.380 31.574 31.823 -1.048 0.000 1.011 68 V HN 0.659 nan 8.190 nan 0.000 0.475 69 E N 4.265 124.314 120.200 -0.251 0.000 2.242 69 E HA 0.618 4.960 4.350 -0.014 0.000 0.275 69 E C -1.283 175.177 176.600 -0.232 0.000 1.002 69 E CA -0.407 55.927 56.400 -0.110 0.000 0.841 69 E CB 1.764 31.419 29.700 -0.075 0.000 1.109 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.652 120.606 119.950 0.007 0.000 2.546 70 F HA 0.162 4.680 4.527 -0.014 0.000 0.320 70 F C 0.183 176.017 175.800 0.056 0.000 1.076 70 F CA -1.045 56.978 58.000 0.039 0.000 0.928 70 F CB 1.513 40.532 39.000 0.032 0.000 1.189 70 F HN 0.309 nan 8.300 nan 0.000 0.465 71 D N 2.130 122.666 120.400 0.227 0.000 2.342 71 D HA 0.041 4.672 4.640 -0.014 0.000 0.260 71 D C 0.127 176.555 176.300 0.212 0.000 1.278 71 D CA 0.125 54.232 54.000 0.178 0.000 0.910 71 D CB 0.335 41.210 40.800 0.125 0.000 1.079 71 D HN 0.517 nan 8.370 nan 0.000 0.496 72 D N 0.786 121.330 120.400 0.241 0.000 2.463 72 D HA -0.061 4.571 4.640 -0.014 0.000 0.224 72 D C 0.851 177.334 176.300 0.305 0.000 1.174 72 D CA -0.186 53.985 54.000 0.285 0.000 0.829 72 D CB -0.353 40.735 40.800 0.480 0.000 0.993 72 D HN 0.176 nan 8.370 nan 0.000 0.497 73 S N -1.339 114.489 115.700 0.212 0.000 2.603 73 S HA 0.058 4.519 4.470 -0.014 0.000 0.220 73 S C 0.705 175.387 174.600 0.138 0.000 0.967 73 S CA -0.102 58.208 58.200 0.183 0.000 0.920 73 S CB -0.043 63.233 63.200 0.127 0.000 0.773 73 S HN 0.268 nan 8.310 nan 0.000 0.529 74 Q N -0.027 119.840 119.800 0.112 0.000 2.511 74 Q HA 0.313 4.644 4.340 -0.014 0.000 0.289 74 Q C -1.880 174.137 176.000 0.028 0.000 1.021 74 Q CA -0.865 54.978 55.803 0.065 0.000 0.785 74 Q CB 1.312 30.083 28.738 0.057 0.000 1.472 74 Q HN 0.064 nan 8.270 nan 0.000 0.411 75 D N 1.599 121.997 120.400 -0.003 0.000 2.545 75 D HA 0.104 4.736 4.640 -0.014 0.000 0.227 75 D C 0.150 176.449 176.300 -0.001 0.000 1.150 75 D CA 0.505 54.484 54.000 -0.035 0.000 1.046 75 D CB 0.485 41.255 40.800 -0.049 0.000 1.098 75 D HN 0.277 nan 8.370 nan 0.000 0.502 76 K N 0.196 120.607 120.400 0.018 0.000 2.329 76 K HA 0.287 4.598 4.320 -0.014 0.000 0.198 76 K C 0.422 177.059 176.600 0.062 0.000 1.085 76 K CA 0.194 56.509 56.287 0.046 0.000 0.961 76 K CB 0.852 33.395 32.500 0.072 0.000 0.971 76 K HN 0.179 nan 8.250 nan 0.000 0.502 77 A N 1.565 124.417 122.820 0.053 0.000 2.340 77 A HA 0.529 4.840 4.320 -0.014 0.000 0.297 77 A C -0.748 176.927 177.584 0.151 0.000 1.195 77 A CA -0.679 51.435 52.037 0.129 0.000 0.769 77 A CB 0.730 19.685 19.000 -0.075 0.000 1.163 77 A HN 0.012 nan 8.150 nan 0.000 0.472 78 V N 0.827 120.834 119.914 0.155 0.000 2.914 78 V HA 0.808 4.920 4.120 -0.014 0.000 0.314 78 V C -0.743 175.343 176.094 -0.013 0.000 1.084 78 V CA -0.989 61.350 62.300 0.066 0.000 0.963 78 V CB 1.855 33.666 31.823 -0.019 0.000 1.025 78 V HN 0.754 nan 8.190 nan 0.000 0.432 79 L N 3.733 124.897 121.223 -0.097 0.000 2.341 79 L HA 0.756 5.088 4.340 -0.014 0.000 0.278 79 L C -0.280 176.502 176.870 -0.147 0.000 1.005 79 L CA -0.459 54.219 54.840 -0.271 0.000 0.818 79 L CB 1.790 43.469 42.059 -0.634 0.000 1.259 79 L HN 1.107 nan 8.230 nan 0.000 0.418 80 K N 2.342 122.647 120.400 -0.157 0.000 2.428 80 K HA 0.818 5.129 4.320 -0.014 0.000 0.279 80 K C -0.139 176.389 176.600 -0.119 0.000 1.041 80 K CA -0.332 55.899 56.287 -0.092 0.000 0.887 80 K CB 1.450 33.927 32.500 -0.039 0.000 1.535 80 K HN 0.642 nan 8.250 nan 0.000 0.417 81 G N -0.613 108.142 108.800 -0.075 0.000 2.698 81 G HA2 0.142 4.094 3.960 -0.014 0.000 0.233 81 G HA3 0.142 4.094 3.960 -0.014 0.000 0.233 81 G C 0.628 175.481 174.900 -0.079 0.000 1.352 81 G CA 0.517 45.581 45.100 -0.060 0.000 0.879 81 G HN 1.773 nan 8.290 nan 0.000 0.567 82 G N -0.738 108.056 108.800 -0.010 0.000 2.622 82 G HA2 -0.103 3.849 3.960 -0.014 0.000 0.307 82 G HA3 -0.103 3.849 3.960 -0.014 0.000 0.307 82 G C -0.290 174.627 174.900 0.029 0.000 1.226 82 G CA 1.798 46.939 45.100 0.069 0.000 0.997 82 G HN 1.565 nan 8.290 nan 0.000 0.551 83 P HA 0.244 nan 4.420 nan 0.000 0.249 83 P C 0.683 177.953 177.300 -0.050 0.000 1.229 83 P CA 0.449 63.541 63.100 -0.014 0.000 0.788 83 P CB 0.024 31.718 31.700 -0.010 0.000 1.072 84 L N 0.608 121.775 121.223 -0.093 0.000 2.312 84 L HA 0.332 4.664 4.340 -0.014 0.000 0.281 84 L C 0.363 177.260 176.870 0.044 0.000 1.070 84 L CA -0.463 54.334 54.840 -0.072 0.000 0.805 84 L CB 0.599 42.528 42.059 -0.217 0.000 1.174 84 L HN -0.245 nan 8.230 nan 0.000 0.434 85 D N 2.650 123.130 120.400 0.133 0.000 2.280 85 D HA 0.467 5.099 4.640 -0.014 0.000 0.236 85 D C 0.606 176.967 176.300 0.101 0.000 1.082 85 D CA 0.550 54.604 54.000 0.090 0.000 0.834 85 D CB 1.908 42.742 40.800 0.057 0.000 1.100 85 D HN 0.768 nan 8.370 nan 0.000 0.486 86 G N 2.904 111.722 108.800 0.029 0.000 2.525 86 G HA2 -0.215 3.736 3.960 -0.014 0.000 0.248 86 G HA3 -0.215 3.736 3.960 -0.014 0.000 0.248 86 G C -0.347 174.556 174.900 0.004 0.000 1.238 86 G CA -0.322 44.759 45.100 -0.031 0.000 0.926 86 G HN 0.515 nan 8.290 nan 0.000 0.574 87 T N 0.646 115.135 114.554 -0.108 0.000 2.807 87 T HA 0.627 4.968 4.350 -0.014 0.000 0.279 87 T C -1.088 173.476 174.700 -0.228 0.000 0.993 87 T CA -0.062 61.984 62.100 -0.091 0.000 0.970 87 T CB 1.386 70.175 68.868 -0.131 0.000 0.950 87 T HN 0.505 nan 8.240 nan 0.000 0.441 88 Y N 1.444 121.635 120.300 -0.182 0.000 2.364 88 Y HA 0.538 5.079 4.550 -0.015 0.000 0.340 88 Y C 0.581 176.361 175.900 -0.201 0.000 0.975 88 Y CA -1.090 56.898 58.100 -0.186 0.000 1.089 88 Y CB 1.639 40.015 38.460 -0.140 0.000 1.192 88 Y HN 0.328 nan 8.280 nan 0.000 0.454 89 R N 3.244 123.559 120.500 -0.309 0.000 2.338 89 R HA 0.372 4.704 4.340 -0.014 0.000 0.317 89 R C -1.136 175.043 176.300 -0.201 0.000 0.968 89 R CA -1.137 54.738 56.100 -0.375 0.000 0.849 89 R CB 0.892 30.672 30.300 -0.867 0.000 1.128 89 R HN 0.691 nan 8.270 nan 0.000 0.448 90 L N 6.011 127.215 121.223 -0.031 0.000 2.615 90 L HA -0.002 4.329 4.340 -0.014 0.000 0.271 90 L C 0.567 177.368 176.870 -0.115 0.000 1.183 90 L CA 0.957 55.619 54.840 -0.298 0.000 0.933 90 L CB 0.298 42.051 42.059 -0.510 0.000 1.199 90 L HN 0.843 nan 8.230 nan 0.000 0.487 91 I N 2.934 123.518 120.570 0.023 0.000 3.039 91 I HA 0.122 4.284 4.170 -0.014 0.000 0.270 91 I C -0.059 176.183 176.117 0.210 0.000 1.150 91 I CA 0.178 61.612 61.300 0.223 0.000 1.448 91 I CB 0.281 38.506 38.000 0.374 0.000 1.197 91 I HN 0.904 nan 8.210 nan 0.000 0.450 92 Q N 0.280 120.165 119.800 0.142 0.000 2.578 92 Q HA 0.374 4.706 4.340 -0.014 0.000 0.284 92 Q C -1.214 174.898 176.000 0.187 0.000 0.960 92 Q CA -0.832 55.090 55.803 0.198 0.000 0.809 92 Q CB 1.270 30.064 28.738 0.094 0.000 1.462 92 Q HN 0.170 nan 8.270 nan 0.000 0.392 93 F N -0.925 119.126 119.950 0.168 0.000 2.593 93 F HA 0.932 5.455 4.527 -0.007 0.000 0.320 93 F C -0.647 175.132 175.800 -0.036 0.000 1.060 93 F CA -0.622 57.370 58.000 -0.014 0.000 0.940 93 F CB 1.903 40.848 39.000 -0.093 0.000 1.268 93 F HN 0.869 nan 8.300 nan 0.000 0.475 94 H N -0.783 118.325 119.070 0.063 0.000 2.960 94 H HA 0.603 5.153 4.556 -0.009 0.000 0.323 94 H C -2.286 172.857 175.328 -0.308 0.000 1.326 94 H CA -1.141 54.798 56.048 -0.182 0.000 1.124 94 H CB 1.627 31.305 29.762 -0.141 0.000 1.853 94 H HN 0.660 nan 8.280 nan 0.000 0.536 95 F N -0.137 119.770 119.950 -0.071 0.000 2.611 95 F HA 0.485 4.999 4.527 -0.022 0.000 0.324 95 F C 0.195 176.005 175.800 0.017 0.000 1.061 95 F CA -0.703 57.364 58.000 0.112 0.000 0.954 95 F CB 1.806 41.044 39.000 0.396 0.000 1.301 95 F HN 0.416 nan 8.300 nan 0.000 0.482 96 H N -0.004 119.404 119.070 0.564 0.000 2.600 96 H HA 0.385 4.935 4.556 -0.009 0.000 0.357 96 H C -1.472 174.187 175.328 0.551 0.000 1.106 96 H CA -0.945 55.323 56.048 0.366 0.000 1.193 96 H CB 2.073 32.015 29.762 0.300 0.000 1.594 96 H HN 0.829 nan 8.280 nan 0.000 0.526 97 W N 1.321 122.877 121.300 0.428 0.000 3.047 97 W HA 0.684 5.325 4.660 -0.031 0.000 0.341 97 W C -0.683 176.047 176.519 0.351 0.000 1.225 97 W CA -1.372 56.173 57.345 0.335 0.000 1.150 97 W CB 0.520 30.188 29.460 0.347 0.000 1.470 97 W HN 0.691 nan 8.180 nan 0.000 0.578 98 G N -0.170 108.903 108.800 0.455 0.000 2.552 98 G HA2 0.415 4.367 3.960 -0.014 0.000 0.318 98 G HA3 0.415 4.367 3.960 -0.014 0.000 0.318 98 G C 0.318 175.448 174.900 0.382 0.000 1.240 98 G CA -0.385 44.946 45.100 0.386 0.000 1.002 98 G HN 0.880 nan 8.290 nan 0.000 0.493 99 S N -1.459 114.423 115.700 0.303 0.000 2.478 99 S HA 0.229 4.690 4.470 -0.014 0.000 0.222 99 S C 0.600 175.308 174.600 0.180 0.000 1.008 99 S CA 0.298 58.639 58.200 0.234 0.000 0.928 99 S CB -0.099 63.217 63.200 0.194 0.000 0.781 99 S HN 0.184 nan 8.310 nan 0.000 0.518 100 L N 1.339 122.660 121.223 0.164 0.000 2.303 100 L HA 0.544 4.876 4.340 -0.014 0.000 0.256 100 L C 0.348 177.272 176.870 0.091 0.000 1.034 100 L CA -0.540 54.365 54.840 0.108 0.000 0.832 100 L CB 1.073 43.183 42.059 0.085 0.000 1.403 100 L HN -0.088 nan 8.230 nan 0.000 0.419 101 D N 0.689 121.120 120.400 0.053 0.000 2.269 101 D HA -0.041 4.590 4.640 -0.014 0.000 0.208 101 D C 1.607 177.908 176.300 0.002 0.000 0.963 101 D CA 1.170 55.189 54.000 0.032 0.000 0.864 101 D CB 0.230 41.038 40.800 0.013 0.000 0.936 101 D HN 0.803 nan 8.370 nan 0.000 0.505 102 G N 0.208 109.003 108.800 -0.008 0.000 3.061 102 G HA2 -0.026 3.925 3.960 -0.014 0.000 0.208 102 G HA3 -0.026 3.925 3.960 -0.014 0.000 0.208 102 G C 0.424 175.274 174.900 -0.083 0.000 1.175 102 G CA 0.065 45.136 45.100 -0.048 0.000 0.812 102 G HN 0.361 nan 8.290 nan 0.000 0.523 103 Q N -3.508 116.242 119.800 -0.083 0.000 2.578 103 Q HA 0.547 4.879 4.340 -0.014 0.000 0.284 103 Q C 0.025 175.877 176.000 -0.247 0.000 0.960 103 Q CA -0.401 55.259 55.803 -0.238 0.000 0.809 103 Q CB 1.200 29.841 28.738 -0.162 0.000 1.462 103 Q HN 0.452 nan 8.270 nan 0.000 0.392 104 G N 0.694 109.093 108.800 -0.667 0.000 3.211 104 G HA2 -0.163 3.789 3.960 -0.014 0.000 0.202 104 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.202 104 G C 0.076 174.829 174.900 -0.245 0.000 1.035 104 G CA 0.074 44.927 45.100 -0.412 0.000 0.846 104 G HN 1.247 nan 8.290 nan 0.000 0.464 105 S N 0.568 116.191 115.700 -0.129 0.000 2.584 105 S HA 0.515 4.977 4.470 -0.014 0.000 0.270 105 S C 0.874 175.502 174.600 0.047 0.000 1.346 105 S CA 0.793 59.084 58.200 0.152 0.000 1.018 105 S CB 1.863 65.311 63.200 0.413 0.000 0.899 105 S HN 0.396 nan 8.310 nan 0.000 0.542 106 E N 0.776 121.088 120.200 0.187 0.000 2.079 106 E HA 0.032 4.374 4.350 -0.014 0.000 0.191 106 E C -0.091 176.505 176.600 -0.008 0.000 0.961 106 E CA 0.427 56.880 56.400 0.090 0.000 0.823 106 E CB -0.181 29.515 29.700 -0.006 0.000 0.789 106 E HN 0.789 nan 8.360 nan 0.000 0.459 107 H N 0.838 120.019 119.070 0.185 0.000 2.707 107 H HA 0.108 4.655 4.556 -0.014 0.000 0.359 107 H C 0.060 175.565 175.328 0.294 0.000 1.113 107 H CA 0.449 56.616 56.048 0.199 0.000 1.422 107 H CB 0.870 30.761 29.762 0.215 0.000 1.443 107 H HN 0.025 nan 8.280 nan 0.000 0.591 108 T N -0.619 114.064 114.554 0.215 0.000 2.908 108 T HA 0.601 4.942 4.350 -0.014 0.000 0.290 108 T C -0.711 173.979 174.700 -0.016 0.000 1.034 108 T CA -1.034 61.100 62.100 0.057 0.000 1.010 108 T CB 1.291 70.138 68.868 -0.034 0.000 1.068 108 T HN 0.266 nan 8.240 nan 0.000 0.481 109 V N 2.512 122.361 119.914 -0.108 0.000 2.350 109 V HA 0.342 4.453 4.120 -0.014 0.000 0.285 109 V C -0.414 175.600 176.094 -0.133 0.000 1.014 109 V CA -0.665 61.541 62.300 -0.158 0.000 0.831 109 V CB 0.730 32.488 31.823 -0.108 0.000 1.000 109 V HN 1.109 nan 8.190 nan 0.000 0.433 110 D N 5.029 125.351 120.400 -0.130 0.000 2.686 110 D HA -0.177 4.454 4.640 -0.014 0.000 0.235 110 D C 1.027 177.284 176.300 -0.072 0.000 1.160 110 D CA 0.871 54.828 54.000 -0.073 0.000 0.645 110 D CB -0.429 40.356 40.800 -0.024 0.000 1.039 110 D HN 0.809 nan 8.370 nan 0.000 0.423 111 K N -2.671 117.679 120.400 -0.083 0.000 3.547 111 K HA -0.260 4.052 4.320 -0.014 0.000 0.309 111 K C 0.544 177.078 176.600 -0.110 0.000 1.324 111 K CA 1.334 57.574 56.287 -0.079 0.000 0.988 111 K CB -1.421 31.044 32.500 -0.057 0.000 1.261 111 K HN 0.619 nan 8.250 nan 0.000 0.444 112 K N 2.485 122.794 120.400 -0.151 0.000 2.312 112 K HA 0.144 4.455 4.320 -0.014 0.000 0.287 112 K C -0.555 175.870 176.600 -0.292 0.000 1.062 112 K CA -0.041 56.103 56.287 -0.237 0.000 0.934 112 K CB 0.477 32.795 32.500 -0.303 0.000 1.027 112 K HN -0.021 nan 8.250 nan 0.000 0.478 113 K N 3.929 124.160 120.400 -0.282 0.000 2.227 113 K HA 0.138 4.450 4.320 -0.014 0.000 0.280 113 K C -0.734 175.673 176.600 -0.321 0.000 1.041 113 K CA -0.500 55.630 56.287 -0.263 0.000 0.905 113 K CB 0.634 32.965 32.500 -0.281 0.000 1.068 113 K HN 0.380 nan 8.250 nan 0.000 0.470 114 Y N 0.402 120.583 120.300 -0.198 0.000 2.281 114 Y HA 0.058 4.599 4.550 -0.015 0.000 0.337 114 Y C 1.566 177.444 175.900 -0.036 0.000 1.304 114 Y CA 0.080 58.121 58.100 -0.098 0.000 1.465 114 Y CB 0.730 39.174 38.460 -0.026 0.000 1.350 114 Y HN 0.725 nan 8.280 nan 0.000 0.575 115 A N 0.895 123.828 122.820 0.189 0.000 2.067 115 A HA 0.359 4.671 4.320 -0.014 0.000 0.219 115 A C 0.833 178.545 177.584 0.214 0.000 1.158 115 A CA 1.529 53.647 52.037 0.134 0.000 0.661 115 A CB -0.549 18.510 19.000 0.099 0.000 0.801 115 A HN 0.775 nan 8.150 nan 0.000 0.452 116 A N -1.741 121.258 122.820 0.299 0.000 2.540 116 A HA 0.663 4.974 4.320 -0.014 0.000 0.291 116 A C -1.063 176.780 177.584 0.431 0.000 1.083 116 A CA -0.149 52.128 52.037 0.399 0.000 0.650 116 A CB 0.651 19.904 19.000 0.420 0.000 1.292 116 A HN 0.239 nan 8.150 nan 0.000 0.435 117 E N -0.122 120.350 120.200 0.453 0.000 2.304 117 E HA 0.502 4.843 4.350 -0.014 0.000 0.277 117 E C -2.070 174.665 176.600 0.224 0.000 0.898 117 E CA -0.644 55.937 56.400 0.301 0.000 0.764 117 E CB 1.767 31.606 29.700 0.232 0.000 1.216 117 E HN 0.800 nan 8.360 nan 0.000 0.419 118 L N 4.501 125.777 121.223 0.088 0.000 2.292 118 L HA 0.427 4.759 4.340 -0.014 0.000 0.284 118 L C -1.410 175.384 176.870 -0.126 0.000 1.065 118 L CA -0.015 54.691 54.840 -0.225 0.000 0.806 118 L CB 0.898 42.790 42.059 -0.278 0.000 1.175 118 L HN 0.628 nan 8.230 nan 0.000 0.431 119 H N 5.421 124.350 119.070 -0.235 0.000 2.539 119 H HA 0.498 5.045 4.556 -0.016 0.000 0.332 119 H C -1.067 174.134 175.328 -0.212 0.000 1.031 119 H CA -0.845 55.111 56.048 -0.153 0.000 1.206 119 H CB 1.398 31.094 29.762 -0.109 0.000 1.446 119 H HN 0.491 nan 8.280 nan 0.000 0.496 120 L N 4.567 125.832 121.223 0.069 0.000 2.276 120 L HA 0.306 4.637 4.340 -0.014 0.000 0.286 120 L C -0.535 176.307 176.870 -0.046 0.000 1.024 120 L CA -0.742 54.117 54.840 0.031 0.000 0.826 120 L CB 1.241 43.360 42.059 0.099 0.000 1.211 120 L HN 0.355 nan 8.230 nan 0.000 0.422 121 V N 2.599 122.450 119.914 -0.105 0.000 2.407 121 V HA 0.375 4.487 4.120 -0.014 0.000 0.278 121 V C -0.497 175.524 176.094 -0.121 0.000 1.037 121 V CA -0.615 61.688 62.300 0.005 0.000 0.900 121 V CB 0.850 32.788 31.823 0.192 0.000 0.983 121 V HN 0.629 nan 8.190 nan 0.000 0.459 122 H N 3.533 122.695 119.070 0.155 0.000 2.637 122 H HA 0.603 5.152 4.556 -0.011 0.000 0.363 122 H C -0.746 174.788 175.328 0.344 0.000 1.131 122 H CA -0.634 55.520 56.048 0.176 0.000 1.183 122 H CB 1.587 31.402 29.762 0.089 0.000 1.637 122 H HN 0.797 nan 8.280 nan 0.000 0.531 123 W N 1.658 123.168 121.300 0.351 0.000 2.632 123 W HA 0.406 5.056 4.660 -0.015 0.000 0.328 123 W C -0.624 175.915 176.519 0.033 0.000 1.044 123 W CA -0.959 56.521 57.345 0.226 0.000 1.225 123 W CB 0.850 30.426 29.460 0.193 0.000 1.396 123 W HN 0.474 nan 8.180 nan 0.000 0.499 124 N N 3.541 122.260 118.700 0.031 0.000 2.429 124 N HA -0.037 4.695 4.740 -0.014 0.000 0.271 124 N C 0.618 176.054 175.510 -0.123 0.000 1.272 124 N CA 0.649 53.373 53.050 -0.543 0.000 0.921 124 N CB 0.704 38.890 38.487 -0.500 0.000 1.128 124 N HN 0.548 nan 8.380 nan 0.000 0.481 128 Y N 0.756 121.090 120.300 0.056 0.000 2.461 128 Y HA 0.240 4.782 4.550 -0.014 0.000 0.277 128 Y C 1.528 177.462 175.900 0.056 0.000 1.182 128 Y CA 0.305 58.433 58.100 0.046 0.000 1.276 128 Y CB 1.251 39.715 38.460 0.006 0.000 1.087 128 Y HN 0.467 nan 8.280 nan 0.000 0.519 129 G N 1.096 110.043 108.800 0.245 0.000 2.609 129 G HA2 -0.391 3.560 3.960 -0.014 0.000 0.235 129 G HA3 -0.391 3.560 3.960 -0.014 0.000 0.235 129 G C -0.092 174.805 174.900 -0.006 0.000 1.177 129 G CA 0.982 46.184 45.100 0.169 0.000 0.707 129 G HN 0.534 nan 8.290 nan 0.000 0.513 130 D N -2.120 118.091 120.400 -0.315 0.000 2.615 130 D HA 0.547 5.178 4.640 -0.014 0.000 0.267 130 D C 0.560 176.302 176.300 -0.931 0.000 1.236 130 D CA -0.258 53.213 54.000 -0.881 0.000 0.839 130 D CB -0.077 40.478 40.800 -0.407 0.000 1.380 130 D HN 0.274 nan 8.370 nan 0.000 0.433 131 F N 0.955 120.139 119.950 -1.277 0.000 2.120 131 F HA 0.026 4.548 4.527 -0.007 0.000 0.300 131 F C 2.120 177.731 175.800 -0.315 0.000 1.095 131 F CA 2.577 60.147 58.000 -0.717 0.000 1.249 131 F CB -0.380 38.304 39.000 -0.528 0.000 0.995 131 F HN 0.517 nan 8.300 nan 0.000 0.480 132 G N 0.204 108.938 108.800 -0.109 0.000 2.422 132 G HA2 -0.213 3.739 3.960 -0.014 0.000 0.218 132 G HA3 -0.213 3.739 3.960 -0.014 0.000 0.218 132 G C 1.734 176.527 174.900 -0.177 0.000 1.146 132 G CA 0.630 45.682 45.100 -0.081 0.000 0.769 132 G HN 0.191 nan 8.290 nan 0.000 0.547 133 K N 0.890 121.181 120.400 -0.181 0.000 2.103 133 K HA 0.166 4.478 4.320 -0.014 0.000 0.204 133 K C 2.854 179.302 176.600 -0.253 0.000 1.052 133 K CA 1.009 57.200 56.287 -0.161 0.000 0.945 133 K CB -0.707 31.748 32.500 -0.075 0.000 0.722 133 K HN 0.244 nan 8.250 nan 0.000 0.443 134 A N 1.571 124.246 122.820 -0.242 0.000 1.933 134 A HA -0.119 4.192 4.320 -0.014 0.000 0.218 134 A C 2.081 179.440 177.584 -0.374 0.000 1.175 134 A CA 1.763 53.640 52.037 -0.267 0.000 0.628 134 A CB -0.750 18.254 19.000 0.007 0.000 0.814 134 A HN 0.167 nan 8.150 nan 0.000 0.444 135 V N -2.419 117.220 119.914 -0.459 0.000 3.590 135 V HA -0.012 4.100 4.120 -0.014 0.000 0.272 135 V C 1.033 176.976 176.094 -0.251 0.000 1.233 135 V CA 1.381 63.452 62.300 -0.382 0.000 1.182 135 V CB -1.066 30.485 31.823 -0.453 0.000 0.901 135 V HN 0.617 nan 8.190 nan 0.000 0.485 136 Q N 0.055 119.693 119.800 -0.270 0.000 2.219 136 Q HA 0.301 4.632 4.340 -0.014 0.000 0.209 136 Q C -0.260 175.589 176.000 -0.252 0.000 0.854 136 Q CA -0.014 55.660 55.803 -0.216 0.000 0.960 136 Q CB 0.586 29.212 28.738 -0.188 0.000 1.116 136 Q HN 0.679 nan 8.270 nan 0.000 0.500 137 Q N -0.225 119.383 119.800 -0.319 0.000 2.375 137 Q HA 0.260 4.591 4.340 -0.014 0.000 0.271 137 Q C -2.211 173.689 176.000 -0.166 0.000 1.074 137 Q CA -2.169 53.428 55.803 -0.343 0.000 0.808 137 Q CB 1.593 29.854 28.738 -0.794 0.000 1.327 137 Q HN -0.142 nan 8.270 nan 0.000 0.441 138 P HA -0.136 nan 4.420 nan 0.000 0.220 138 P C 0.163 177.478 177.300 0.026 0.000 1.148 138 P CA 1.406 64.498 63.100 -0.014 0.000 0.803 138 P CB 0.331 32.037 31.700 0.011 0.000 0.782 139 D N -2.396 118.050 120.400 0.076 0.000 2.696 139 D HA 0.155 4.787 4.640 -0.014 0.000 0.269 139 D C 1.414 177.894 176.300 0.300 0.000 1.319 139 D CA -0.405 53.704 54.000 0.181 0.000 0.826 139 D CB -0.843 40.085 40.800 0.213 0.000 1.086 139 D HN 0.014 nan 8.370 nan 0.000 0.481 140 G N 0.156 109.048 108.800 0.153 0.000 2.464 140 G HA2 0.146 4.097 3.960 -0.014 0.000 0.217 140 G HA3 0.146 4.097 3.960 -0.014 0.000 0.217 140 G C 0.608 175.661 174.900 0.255 0.000 1.138 140 G CA 0.225 45.428 45.100 0.172 0.000 0.793 140 G HN 0.277 nan 8.290 nan 0.000 0.539 141 L N 0.027 121.375 121.223 0.209 0.000 2.341 141 L HA 0.740 5.071 4.340 -0.014 0.000 0.267 141 L C -0.698 176.219 176.870 0.078 0.000 1.009 141 L CA -1.078 53.880 54.840 0.197 0.000 0.819 141 L CB 2.422 44.485 42.059 0.008 0.000 1.323 141 L HN 0.035 nan 8.230 nan 0.000 0.425 142 A N 2.383 125.199 122.820 -0.007 0.000 2.357 142 A HA 0.727 5.038 4.320 -0.014 0.000 0.295 142 A C -1.101 176.345 177.584 -0.230 0.000 1.121 142 A CA -0.427 51.388 52.037 -0.369 0.000 0.742 142 A CB 1.495 20.001 19.000 -0.823 0.000 1.181 142 A HN 0.337 nan 8.150 nan 0.000 0.454 143 V N 3.509 123.116 119.914 -0.512 0.000 2.417 143 V HA 0.395 4.506 4.120 -0.014 0.000 0.291 143 V C -0.048 175.846 176.094 -0.334 0.000 1.024 143 V CA -0.541 61.461 62.300 -0.497 0.000 0.861 143 V CB 1.645 32.807 31.823 -1.101 0.000 0.985 143 V HN 0.821 nan 8.190 nan 0.000 0.436 144 L N 4.496 125.693 121.223 -0.043 0.000 2.261 144 L HA 0.634 4.965 4.340 -0.014 0.000 0.289 144 L C 0.704 177.663 176.870 0.149 0.000 1.059 144 L CA -0.047 54.805 54.840 0.020 0.000 0.816 144 L CB 0.793 42.889 42.059 0.062 0.000 1.191 144 L HN 0.849 nan 8.230 nan 0.000 0.431 145 G N 6.085 115.017 108.800 0.221 0.000 2.332 145 G HA2 0.615 4.566 3.960 -0.014 0.000 0.310 145 G HA3 0.615 4.566 3.960 -0.014 0.000 0.310 145 G C -0.743 174.133 174.900 -0.041 0.000 1.123 145 G CA -0.411 44.851 45.100 0.270 0.000 0.873 145 G HN 0.573 nan 8.290 nan 0.000 0.460 146 I N 1.569 122.085 120.570 -0.090 0.000 2.499 146 I HA 0.297 4.458 4.170 -0.014 0.000 0.288 146 I C -0.807 175.212 176.117 -0.163 0.000 1.048 146 I CA -0.679 60.534 61.300 -0.145 0.000 1.062 146 I CB 2.106 40.093 38.000 -0.022 0.000 1.238 146 I HN 0.248 nan 8.210 nan 0.000 0.426 147 F N 5.740 125.656 119.950 -0.058 0.000 2.418 147 F HA 0.370 4.888 4.527 -0.015 0.000 0.341 147 F C -0.011 175.742 175.800 -0.079 0.000 1.120 147 F CA -0.292 57.587 58.000 -0.201 0.000 1.232 147 F CB 0.540 39.009 39.000 -0.886 0.000 1.175 147 F HN 0.140 nan 8.300 nan 0.000 0.569 148 L N 3.051 124.432 121.223 0.263 0.000 2.341 148 L HA 0.451 4.783 4.340 -0.014 0.000 0.278 148 L C -0.266 176.769 176.870 0.275 0.000 1.005 148 L CA -0.796 54.177 54.840 0.222 0.000 0.818 148 L CB 1.685 43.864 42.059 0.200 0.000 1.259 148 L HN 0.591 nan 8.230 nan 0.000 0.418 149 K N 1.741 122.278 120.400 0.227 0.000 2.281 149 K HA 0.791 5.102 4.320 -0.014 0.000 0.242 149 K C -1.218 175.434 176.600 0.087 0.000 0.971 149 K CA -0.885 55.523 56.287 0.201 0.000 0.834 149 K CB 2.000 34.642 32.500 0.236 0.000 1.181 149 K HN 0.183 nan 8.250 nan 0.000 0.435 150 V N 1.941 121.884 119.914 0.049 0.000 2.432 150 V HA 0.446 4.558 4.120 -0.014 0.000 0.271 150 V C 0.551 176.652 176.094 0.012 0.000 1.046 150 V CA 0.616 62.920 62.300 0.007 0.000 0.945 150 V CB 0.285 32.103 31.823 -0.008 0.000 0.992 150 V HN 1.094 nan 8.190 nan 0.000 0.471 151 G N 3.634 112.437 108.800 0.005 0.000 3.349 151 G HA2 0.268 4.220 3.960 -0.014 0.000 0.155 151 G HA3 0.268 4.220 3.960 -0.014 0.000 0.155 151 G C -0.254 174.646 174.900 0.000 0.000 1.219 151 G CA -0.057 45.047 45.100 0.007 0.000 1.356 151 G HN 0.572 nan 8.290 nan 0.000 0.687 152 S N 0.816 116.520 115.700 0.006 0.000 2.592 152 S HA 0.600 5.062 4.470 -0.014 0.000 0.271 152 S C 0.672 175.273 174.600 0.001 0.000 1.326 152 S CA 0.146 58.349 58.200 0.004 0.000 1.024 152 S CB 1.353 64.559 63.200 0.010 0.000 0.921 152 S HN 1.246 nan 8.310 nan 0.000 0.527 153 A N 1.352 124.171 122.820 -0.001 0.000 2.466 153 A HA 0.348 4.659 4.320 -0.014 0.000 0.238 153 A C 0.268 177.862 177.584 0.015 0.000 1.074 153 A CA -0.041 51.995 52.037 -0.002 0.000 0.774 153 A CB -0.082 18.918 19.000 0.001 0.000 1.015 153 A HN 0.608 nan 8.150 nan 0.000 0.498 154 K N 2.523 122.937 120.400 0.023 0.000 2.347 154 K HA 0.461 4.772 4.320 -0.014 0.000 0.262 154 K C -2.309 174.336 176.600 0.075 0.000 1.052 154 K CA -2.139 54.180 56.287 0.053 0.000 0.946 154 K CB 1.141 33.684 32.500 0.070 0.000 1.220 154 K HN 0.277 nan 8.250 nan 0.000 0.450 155 P HA -0.099 nan 4.420 nan 0.000 0.215 155 P C 0.776 178.145 177.300 0.115 0.000 1.153 155 P CA 1.084 64.229 63.100 0.074 0.000 0.853 155 P CB 0.297 32.029 31.700 0.053 0.000 0.788 156 G N -1.116 107.762 108.800 0.130 0.000 2.848 156 G HA2 -0.093 3.859 3.960 -0.014 0.000 0.208 156 G HA3 -0.093 3.859 3.960 -0.014 0.000 0.208 156 G C 1.150 176.265 174.900 0.358 0.000 1.152 156 G CA 0.011 45.221 45.100 0.182 0.000 0.789 156 G HN 0.214 nan 8.290 nan 0.000 0.531 157 L N -0.449 120.956 121.223 0.303 0.000 2.513 157 L HA 0.324 4.656 4.340 -0.014 0.000 0.222 157 L C 2.407 179.444 176.870 0.277 0.000 1.096 157 L CA 0.912 55.961 54.840 0.347 0.000 0.857 157 L CB 0.231 42.433 42.059 0.239 0.000 1.026 157 L HN 0.189 nan 8.230 nan 0.000 0.469 158 Q N 0.132 120.059 119.800 0.212 0.000 2.167 158 Q HA -0.187 4.144 4.340 -0.014 0.000 0.202 158 Q C 2.008 178.109 176.000 0.169 0.000 0.970 158 Q CA 1.695 57.584 55.803 0.144 0.000 0.855 158 Q CB -0.025 28.771 28.738 0.097 0.000 0.911 158 Q HN 0.441 nan 8.270 nan 0.000 0.438 159 K N -1.090 119.468 120.400 0.263 0.000 2.147 159 K HA -0.098 4.214 4.320 -0.014 0.000 0.205 159 K C 1.864 178.668 176.600 0.339 0.000 1.049 159 K CA 1.323 57.789 56.287 0.298 0.000 0.936 159 K CB -0.012 32.703 32.500 0.358 0.000 0.722 159 K HN 0.057 nan 8.250 nan 0.000 0.446 160 V N 0.441 120.513 119.914 0.264 0.000 2.323 160 V HA -0.207 3.905 4.120 -0.014 0.000 0.244 160 V C 2.175 178.172 176.094 -0.160 0.000 1.041 160 V CA 1.373 63.652 62.300 -0.034 0.000 1.025 160 V CB -0.318 31.523 31.823 0.029 0.000 0.656 160 V HN 0.069 nan 8.190 nan 0.000 0.451 161 V N 0.488 120.390 119.914 -0.021 0.000 2.282 161 V HA -0.299 3.813 4.120 -0.014 0.000 0.249 161 V C 2.287 178.325 176.094 -0.092 0.000 1.057 161 V CA 2.388 64.658 62.300 -0.050 0.000 1.032 161 V CB -0.683 31.150 31.823 0.017 0.000 0.645 161 V HN 0.581 nan 8.190 nan 0.000 0.447 162 D N -0.746 119.635 120.400 -0.031 0.000 2.219 162 D HA -0.103 4.529 4.640 -0.014 0.000 0.205 162 D C 1.974 178.239 176.300 -0.058 0.000 0.970 162 D CA 1.005 54.989 54.000 -0.027 0.000 0.851 162 D CB -0.115 40.698 40.800 0.021 0.000 0.943 162 D HN 0.349 nan 8.370 nan 0.000 0.488 163 V N 0.801 120.663 119.914 -0.087 0.000 3.041 163 V HA -0.078 4.033 4.120 -0.014 0.000 0.260 163 V C 2.152 178.095 176.094 -0.252 0.000 1.105 163 V CA 0.557 62.773 62.300 -0.139 0.000 1.125 163 V CB -0.223 31.516 31.823 -0.140 0.000 0.730 163 V HN 0.171 nan 8.190 nan 0.000 0.479 164 L N -0.548 120.483 121.223 -0.320 0.000 2.191 164 L HA -0.142 4.190 4.340 -0.014 0.000 0.212 164 L C 2.223 178.957 176.870 -0.227 0.000 1.103 164 L CA 1.455 56.071 54.840 -0.372 0.000 0.769 164 L CB -0.707 41.090 42.059 -0.438 0.000 0.908 164 L HN 0.311 nan 8.230 nan 0.000 0.438 165 D N -0.212 120.094 120.400 -0.156 0.000 2.182 165 D HA -0.160 4.471 4.640 -0.014 0.000 0.201 165 D C 2.334 178.577 176.300 -0.095 0.000 0.986 165 D CA 1.635 55.573 54.000 -0.103 0.000 0.847 165 D CB 0.091 40.847 40.800 -0.073 0.000 0.942 165 D HN 0.334 nan 8.370 nan 0.000 0.467 166 S N -0.210 115.424 115.700 -0.109 0.000 2.528 166 S HA -0.017 4.444 4.470 -0.014 0.000 0.219 166 S C 1.327 175.865 174.600 -0.103 0.000 0.985 166 S CA -0.215 57.930 58.200 -0.091 0.000 0.914 166 S CB -0.309 62.844 63.200 -0.078 0.000 0.776 166 S HN 0.384 nan 8.310 nan 0.000 0.526 167 I N -1.833 118.652 120.570 -0.141 0.000 3.283 167 I HA 0.511 4.673 4.170 -0.014 0.000 0.342 167 I C 1.052 177.103 176.117 -0.111 0.000 1.510 167 I CA -0.739 60.481 61.300 -0.134 0.000 1.006 167 I CB 0.440 38.333 38.000 -0.178 0.000 1.596 167 I HN -0.033 nan 8.210 nan 0.000 0.509 168 K N 1.698 122.046 120.400 -0.086 0.000 2.103 168 K HA -0.056 4.255 4.320 -0.014 0.000 0.207 168 K C 0.529 177.109 176.600 -0.034 0.000 1.048 168 K CA 1.852 58.101 56.287 -0.064 0.000 0.930 168 K CB 0.074 32.545 32.500 -0.048 0.000 0.716 168 K HN 0.686 nan 8.250 nan 0.000 0.444 169 T N -1.339 113.198 114.554 -0.027 0.000 2.932 169 T HA 0.235 4.577 4.350 -0.014 0.000 0.289 169 T C -0.733 173.964 174.700 -0.005 0.000 1.039 169 T CA -1.093 61.004 62.100 -0.005 0.000 1.024 169 T CB 1.953 70.820 68.868 -0.002 0.000 1.090 169 T HN 0.066 nan 8.240 nan 0.000 0.496 170 K N 0.472 120.880 120.400 0.013 0.000 2.473 170 K HA 0.243 4.554 4.320 -0.014 0.000 0.277 170 K C 1.392 177.983 176.600 -0.015 0.000 1.052 170 K CA 1.474 57.764 56.287 0.004 0.000 1.114 170 K CB -0.800 31.710 32.500 0.017 0.000 0.869 170 K HN 1.135 nan 8.250 nan 0.000 0.481 171 G N 3.281 112.063 108.800 -0.029 0.000 2.194 171 G HA2 -0.217 3.734 3.960 -0.014 0.000 0.236 171 G HA3 -0.217 3.734 3.960 -0.014 0.000 0.236 171 G C -0.315 174.562 174.900 -0.038 0.000 0.987 171 G CA -0.144 44.936 45.100 -0.034 0.000 0.635 171 G HN 0.571 nan 8.290 nan 0.000 0.520 172 K N 1.394 121.770 120.400 -0.041 0.000 2.298 172 K HA 0.524 4.836 4.320 -0.014 0.000 0.280 172 K C 0.386 176.948 176.600 -0.063 0.000 1.032 172 K CA 0.571 56.829 56.287 -0.049 0.000 0.958 172 K CB 1.536 34.005 32.500 -0.052 0.000 0.978 172 K HN 0.655 nan 8.250 nan 0.000 0.472 173 S N 0.185 115.847 115.700 -0.062 0.000 2.568 173 S HA 0.815 5.276 4.470 -0.014 0.000 0.293 173 S C -0.913 173.646 174.600 -0.070 0.000 1.089 173 S CA -0.970 57.185 58.200 -0.074 0.000 0.945 173 S CB 2.158 65.320 63.200 -0.062 0.000 1.077 173 S HN 0.636 nan 8.310 nan 0.000 0.485 174 A N 1.179 123.950 122.820 -0.082 0.000 2.423 174 A HA 0.741 5.053 4.320 -0.014 0.000 0.304 174 A C -0.937 176.644 177.584 -0.005 0.000 1.104 174 A CA -0.821 51.188 52.037 -0.047 0.000 0.757 174 A CB 0.830 19.795 19.000 -0.058 0.000 1.313 174 A HN 0.848 nan 8.150 nan 0.000 0.423 175 D N -0.362 120.053 120.400 0.026 0.000 2.399 175 D HA 0.416 5.048 4.640 -0.014 0.000 0.241 175 D C -0.953 175.445 176.300 0.164 0.000 1.133 175 D CA 1.533 55.566 54.000 0.054 0.000 0.890 175 D CB 0.305 41.120 40.800 0.025 0.000 1.201 175 D HN 0.324 nan 8.370 nan 0.000 0.432 176 F N 1.782 121.678 119.950 -0.089 0.000 2.753 176 F HA 0.128 4.654 4.527 -0.002 0.000 0.379 176 F C -0.458 175.293 175.800 -0.080 0.000 1.419 176 F CA -0.415 57.528 58.000 -0.095 0.000 1.113 176 F CB 0.112 39.018 39.000 -0.157 0.000 2.071 176 F HN 0.235 nan 8.300 nan 0.000 0.563 177 T N -1.902 112.546 114.554 -0.176 0.000 2.902 177 T HA 0.350 4.692 4.350 -0.014 0.000 0.280 177 T C 0.552 175.140 174.700 -0.187 0.000 0.992 177 T CA -0.067 61.943 62.100 -0.149 0.000 1.015 177 T CB 1.232 70.054 68.868 -0.076 0.000 1.044 177 T HN 0.433 nan 8.240 nan 0.000 0.520 178 N N -1.551 117.087 118.700 -0.102 0.000 2.714 178 N HA -0.191 4.540 4.740 -0.014 0.000 0.250 178 N C -0.851 174.616 175.510 -0.073 0.000 1.117 178 N CA 0.473 53.481 53.050 -0.070 0.000 0.719 178 N CB -1.790 36.657 38.487 -0.067 0.000 1.081 178 N HN 0.639 nan 8.380 nan 0.000 0.557 179 F N 1.772 121.585 119.950 -0.227 0.000 2.427 179 F HA 0.298 4.821 4.527 -0.006 0.000 0.352 179 F C 0.411 176.279 175.800 0.114 0.000 1.100 179 F CA -0.918 57.008 58.000 -0.123 0.000 1.191 179 F CB 0.677 39.583 39.000 -0.157 0.000 1.128 179 F HN -0.023 nan 8.300 nan 0.000 0.533 180 D N 8.614 128.518 120.400 -0.828 0.000 2.412 180 D HA 0.291 4.922 4.640 -0.014 0.000 0.224 180 D C -1.842 174.079 176.300 -0.630 0.000 1.093 180 D CA -2.557 51.156 54.000 -0.479 0.000 0.850 180 D CB 1.548 42.181 40.800 -0.279 0.000 1.046 180 D HN 0.269 nan 8.370 nan 0.000 0.507 181 P HA -0.042 nan 4.420 nan 0.000 0.230 181 P C 1.053 178.387 177.300 0.057 0.000 1.158 181 P CA 0.383 63.475 63.100 -0.014 0.000 0.769 181 P CB 0.395 32.033 31.700 -0.103 0.000 0.807 182 R N -0.081 120.468 120.500 0.081 0.000 2.159 182 R HA -0.032 4.299 4.340 -0.014 0.000 0.237 182 R C 2.449 178.766 176.300 0.027 0.000 1.131 182 R CA 1.338 57.494 56.100 0.093 0.000 0.982 182 R CB -1.128 29.207 30.300 0.058 0.000 0.868 182 R HN 0.232 nan 8.270 nan 0.000 0.453 183 G N 0.327 109.111 108.800 -0.027 0.000 2.708 183 G HA2 -0.124 3.828 3.960 -0.014 0.000 0.210 183 G HA3 -0.124 3.828 3.960 -0.014 0.000 0.210 183 G C 1.122 176.069 174.900 0.077 0.000 1.141 183 G CA 0.271 45.375 45.100 0.007 0.000 0.788 183 G HN 0.196 nan 8.290 nan 0.000 0.531 184 L N -0.260 121.013 121.223 0.082 0.000 2.693 184 L HA 0.389 4.721 4.340 -0.014 0.000 0.235 184 L C 0.512 177.422 176.870 0.067 0.000 1.127 184 L CA -0.256 54.645 54.840 0.102 0.000 0.914 184 L CB 0.187 42.286 42.059 0.066 0.000 1.193 184 L HN 0.033 nan 8.230 nan 0.000 0.502 185 L N 1.935 123.188 121.223 0.051 0.000 2.371 185 L HA 0.325 4.657 4.340 -0.014 0.000 0.272 185 L C -1.875 175.009 176.870 0.023 0.000 1.124 185 L CA -1.772 53.085 54.840 0.029 0.000 0.816 185 L CB 0.371 42.435 42.059 0.008 0.000 1.129 185 L HN -0.147 nan 8.230 nan 0.000 0.448 186 P HA 0.059 nan 4.420 nan 0.000 0.276 186 P C 0.185 177.481 177.300 -0.007 0.000 1.261 186 P CA -0.493 62.614 63.100 0.010 0.000 0.800 186 P CB 0.976 32.681 31.700 0.009 0.000 1.066 187 E N 0.289 120.483 120.200 -0.011 0.000 2.051 187 E HA -0.110 4.232 4.350 -0.014 0.000 0.192 187 E C 0.466 177.045 176.600 -0.035 0.000 0.991 187 E CA 0.808 57.195 56.400 -0.021 0.000 0.799 187 E CB -0.108 29.580 29.700 -0.020 0.000 0.748 187 E HN 0.364 nan 8.360 nan 0.000 0.449 188 S N -0.359 115.313 115.700 -0.046 0.000 2.525 188 S HA 0.242 4.703 4.470 -0.014 0.000 0.278 188 S C 0.473 175.041 174.600 -0.054 0.000 1.234 188 S CA -0.634 57.526 58.200 -0.066 0.000 1.058 188 S CB 0.952 64.085 63.200 -0.111 0.000 0.983 188 S HN 0.327 nan 8.310 nan 0.000 0.495 189 L N 3.137 124.337 121.223 -0.038 0.000 2.685 189 L HA 0.261 4.593 4.340 -0.014 0.000 0.233 189 L C -0.002 176.908 176.870 0.066 0.000 1.173 189 L CA -0.253 54.592 54.840 0.009 0.000 0.961 189 L CB -0.201 41.865 42.059 0.011 0.000 1.217 189 L HN 0.550 nan 8.230 nan 0.000 0.478 190 D N 1.284 121.646 120.400 -0.063 0.000 2.472 190 D HA 0.157 4.789 4.640 -0.014 0.000 0.237 190 D C -0.453 175.809 176.300 -0.063 0.000 1.141 190 D CA 0.860 54.770 54.000 -0.150 0.000 0.875 190 D CB 0.654 41.136 40.800 -0.530 0.000 1.192 190 D HN 0.138 nan 8.370 nan 0.000 0.450 191 Y N -1.425 118.843 120.300 -0.054 0.000 2.656 191 Y HA 0.545 5.087 4.550 -0.013 0.000 0.334 191 Y C -1.660 174.177 175.900 -0.105 0.000 1.179 191 Y CA -1.466 56.581 58.100 -0.089 0.000 1.050 191 Y CB 0.857 39.315 38.460 -0.004 0.000 1.308 191 Y HN 0.241 nan 8.280 nan 0.000 0.456 192 W N 1.203 122.767 121.300 0.440 0.000 2.570 192 W HA 0.629 5.279 4.660 -0.015 0.000 0.337 192 W C -0.670 176.107 176.519 0.430 0.000 1.067 192 W CA -0.754 56.784 57.345 0.322 0.000 1.229 192 W CB 2.323 31.928 29.460 0.243 0.000 1.355 192 W HN 0.732 nan 8.180 nan 0.000 0.555 193 T N 2.743 117.652 114.554 0.592 0.000 2.912 193 T HA 0.654 4.995 4.350 -0.014 0.000 0.299 193 T C -1.552 173.406 174.700 0.429 0.000 1.052 193 T CA -0.243 62.118 62.100 0.436 0.000 0.996 193 T CB 1.212 70.279 68.868 0.333 0.000 1.070 193 T HN 0.336 nan 8.240 nan 0.000 0.465 194 Y N 2.317 122.748 120.300 0.218 0.000 2.609 194 Y HA 0.790 5.331 4.550 -0.015 0.000 0.336 194 Y C -3.204 172.822 175.900 0.209 0.000 1.129 194 Y CA -2.628 55.581 58.100 0.181 0.000 1.040 194 Y CB 0.947 39.502 38.460 0.157 0.000 1.310 194 Y HN 0.378 nan 8.280 nan 0.000 0.460 195 P HA 0.493 nan 4.420 nan 0.000 0.286 195 P C -0.460 176.900 177.300 0.101 0.000 1.269 195 P CA 0.384 63.508 63.100 0.039 0.000 0.787 195 P CB 1.795 33.555 31.700 0.101 0.000 0.920 196 G N 1.609 110.461 108.800 0.087 0.000 2.896 196 G HA2 0.651 4.603 3.960 -0.014 0.000 0.247 196 G HA3 0.651 4.603 3.960 -0.014 0.000 0.247 196 G C -1.053 174.002 174.900 0.259 0.000 1.187 196 G CA -0.394 44.870 45.100 0.274 0.000 0.837 196 G HN 0.643 nan 8.290 nan 0.000 0.559 197 S N -1.418 114.514 115.700 0.386 0.000 2.697 197 S HA 0.725 5.187 4.470 -0.014 0.000 0.289 197 S C -0.558 174.253 174.600 0.352 0.000 1.149 197 S CA -0.765 57.588 58.200 0.255 0.000 0.850 197 S CB 1.124 64.430 63.200 0.176 0.000 1.151 197 S HN 0.645 nan 8.310 nan 0.000 0.491 198 L N 1.593 122.927 121.223 0.185 0.000 2.456 198 L HA 0.257 4.588 4.340 -0.014 0.000 0.272 198 L C 1.764 178.754 176.870 0.200 0.000 1.189 198 L CA 0.050 55.008 54.840 0.196 0.000 0.846 198 L CB 0.458 42.554 42.059 0.061 0.000 1.111 198 L HN 1.082 nan 8.230 nan 0.000 0.475 199 T N -3.460 111.261 114.554 0.279 0.000 3.107 199 T HA 0.060 4.402 4.350 -0.014 0.000 0.249 199 T C 0.569 175.376 174.700 0.179 0.000 1.096 199 T CA 0.159 62.404 62.100 0.243 0.000 1.012 199 T CB -0.303 68.720 68.868 0.258 0.000 0.977 199 T HN 0.721 nan 8.240 nan 0.000 0.527 200 T N -0.625 113.886 114.554 -0.071 0.000 2.887 200 T HA 0.623 4.965 4.350 -0.014 0.000 0.288 200 T C -3.360 170.725 174.700 -1.025 0.000 1.021 200 T CA -2.538 59.187 62.100 -0.625 0.000 1.000 200 T CB 1.732 70.341 68.868 -0.431 0.000 1.034 200 T HN -0.223 nan 8.240 nan 0.000 0.467 201 P HA 0.103 nan 4.420 nan 0.000 0.263 201 P C -1.893 174.684 177.300 -1.205 0.000 1.175 201 P CA -0.796 61.153 63.100 -1.918 0.000 0.761 201 P CB 0.012 30.000 31.700 -2.852 0.000 0.794 202 P HA 0.169 nan 4.420 nan 0.000 0.253 202 P C 0.066 177.039 177.300 -0.545 0.000 1.459 202 P CA -0.021 62.461 63.100 -1.030 0.000 0.908 202 P CB -0.165 31.308 31.700 -0.378 0.000 1.470 203 L N -2.757 118.188 121.223 -0.462 0.000 4.001 203 L HA -0.221 4.111 4.340 -0.014 0.000 0.413 203 L C 0.170 177.001 176.870 -0.066 0.000 1.185 203 L CA 0.140 54.860 54.840 -0.200 0.000 0.963 203 L CB -2.314 39.662 42.059 -0.138 0.000 1.976 203 L HN 0.105 nan 8.230 nan 0.000 0.939 204 L N 0.721 121.899 121.223 -0.075 0.000 2.499 204 L HA 0.012 4.343 4.340 -0.014 0.000 0.273 204 L C 1.253 178.123 176.870 -0.001 0.000 1.195 204 L CA 0.456 55.274 54.840 -0.037 0.000 0.882 204 L CB 0.116 42.136 42.059 -0.064 0.000 1.133 204 L HN 0.160 nan 8.230 nan 0.000 0.483 205 E N 2.664 122.871 120.200 0.011 0.000 2.110 205 E HA 0.070 4.411 4.350 -0.014 0.000 0.300 205 E C 0.290 176.896 176.600 0.011 0.000 1.278 205 E CA -0.256 56.166 56.400 0.037 0.000 1.365 205 E CB 0.070 29.800 29.700 0.051 0.000 1.283 205 E HN 0.759 nan 8.360 nan 0.000 0.490 206 C N -1.537 117.756 119.300 -0.011 0.000 3.385 206 C HA 0.373 4.825 4.460 -0.014 0.000 0.288 206 C C 0.596 175.558 174.990 -0.047 0.000 1.429 206 C CA -0.667 58.326 59.018 -0.043 0.000 1.778 206 C CB -0.921 26.761 27.740 -0.097 0.000 2.503 206 C HN 0.115 nan 8.230 nan 0.000 0.646 207 V N 2.422 122.298 119.914 -0.063 0.000 2.398 207 V HA 0.404 4.515 4.120 -0.014 0.000 0.286 207 V C 0.177 176.136 176.094 -0.225 0.000 1.026 207 V CA 0.454 62.630 62.300 -0.207 0.000 0.868 207 V CB 1.607 33.191 31.823 -0.398 0.000 0.982 207 V HN 0.441 nan 8.190 nan 0.000 0.443 208 T N 4.884 119.273 114.554 -0.276 0.000 2.729 208 T HA 0.275 4.616 4.350 -0.014 0.000 0.296 208 T C -0.506 173.942 174.700 -0.420 0.000 0.928 208 T CA 0.048 61.982 62.100 -0.278 0.000 1.045 208 T CB 0.087 68.801 68.868 -0.256 0.000 0.902 208 T HN 0.574 nan 8.240 nan 0.000 0.500 209 W N 3.521 124.598 121.300 -0.372 0.000 2.365 209 W HA 0.596 5.245 4.660 -0.018 0.000 0.316 209 W C -0.069 176.310 176.519 -0.234 0.000 1.164 209 W CA -0.794 56.340 57.345 -0.350 0.000 1.204 209 W CB 0.736 29.853 29.460 -0.572 0.000 1.213 209 W HN 0.447 nan 8.180 nan 0.000 0.539 210 I N 4.727 125.335 120.570 0.064 0.000 2.493 210 I HA 0.194 4.356 4.170 -0.014 0.000 0.279 210 I C -0.902 175.272 176.117 0.094 0.000 1.045 210 I CA -0.878 60.399 61.300 -0.038 0.000 1.106 210 I CB 0.931 38.714 38.000 -0.362 0.000 1.216 210 I HN -0.086 nan 8.210 nan 0.000 0.459 211 V N 6.776 126.823 119.914 0.221 0.000 2.347 211 V HA 0.356 4.468 4.120 -0.014 0.000 0.280 211 V C 0.434 176.690 176.094 0.271 0.000 1.021 211 V CA -0.593 61.810 62.300 0.171 0.000 0.847 211 V CB 1.557 33.446 31.823 0.110 0.000 0.990 211 V HN 0.505 nan 8.190 nan 0.000 0.444 212 L N 4.255 125.544 121.223 0.111 0.000 2.453 212 L HA 0.185 4.517 4.340 -0.014 0.000 0.272 212 L C 1.696 178.658 176.870 0.154 0.000 1.182 212 L CA 0.063 54.961 54.840 0.096 0.000 0.858 212 L CB 0.466 42.541 42.059 0.027 0.000 1.120 212 L HN 0.723 nan 8.230 nan 0.000 0.474 213 K N 2.573 122.932 120.400 -0.068 0.000 2.057 213 K HA -0.106 4.206 4.320 -0.014 0.000 0.206 213 K C 0.746 177.398 176.600 0.087 0.000 1.050 213 K CA 0.923 57.145 56.287 -0.109 0.000 0.935 213 K CB 0.194 32.285 32.500 -0.681 0.000 0.715 213 K HN 0.622 nan 8.250 nan 0.000 0.439 214 E N 2.535 122.729 120.200 -0.009 0.000 2.180 214 E HA 0.129 4.471 4.350 -0.014 0.000 0.283 214 E C -2.329 174.311 176.600 0.067 0.000 1.061 214 E CA -2.621 53.789 56.400 0.018 0.000 0.861 214 E CB 0.846 30.525 29.700 -0.035 0.000 1.056 214 E HN 0.160 nan 8.360 nan 0.000 0.407 215 P HA 0.141 nan 4.420 nan 0.000 0.276 215 P C -0.227 177.119 177.300 0.077 0.000 1.252 215 P CA -0.337 62.805 63.100 0.070 0.000 0.802 215 P CB 0.807 32.528 31.700 0.035 0.000 1.035 216 I N -1.529 119.092 120.570 0.085 0.000 2.488 216 I HA 0.527 4.689 4.170 -0.014 0.000 0.299 216 I C 0.262 176.434 176.117 0.091 0.000 0.984 216 I CA -0.765 60.585 61.300 0.083 0.000 1.250 216 I CB 1.514 39.569 38.000 0.092 0.000 1.389 216 I HN 0.263 nan 8.210 nan 0.000 0.488 217 S N 5.479 121.222 115.700 0.071 0.000 2.525 217 S HA 0.785 5.247 4.470 -0.014 0.000 0.290 217 S C -0.276 174.345 174.600 0.034 0.000 1.152 217 S CA -0.445 57.790 58.200 0.059 0.000 1.072 217 S CB 1.592 64.822 63.200 0.049 0.000 1.027 217 S HN 0.979 nan 8.310 nan 0.000 0.500 218 V N 0.634 120.550 119.914 0.003 0.000 3.074 218 V HA 0.884 4.995 4.120 -0.014 0.000 0.314 218 V C 0.085 176.145 176.094 -0.057 0.000 1.117 218 V CA -0.787 61.486 62.300 -0.044 0.000 1.014 218 V CB 1.227 32.973 31.823 -0.128 0.000 1.057 218 V HN 1.146 nan 8.190 nan 0.000 0.438 219 S N 0.534 116.191 115.700 -0.072 0.000 2.601 219 S HA 0.287 4.749 4.470 -0.014 0.000 0.271 219 S C 1.267 175.813 174.600 -0.090 0.000 1.305 219 S CA 0.391 58.553 58.200 -0.062 0.000 1.022 219 S CB 1.158 64.331 63.200 -0.046 0.000 0.940 219 S HN 1.193 nan 8.310 nan 0.000 0.525 220 S N 1.389 117.051 115.700 -0.063 0.000 2.372 220 S HA -0.202 4.260 4.470 -0.014 0.000 0.227 220 S C 2.026 176.579 174.600 -0.079 0.000 1.044 220 S CA 1.884 60.046 58.200 -0.063 0.000 1.050 220 S CB -0.709 62.470 63.200 -0.035 0.000 0.901 220 S HN 0.880 nan 8.310 nan 0.000 0.447 221 E N 0.754 120.914 120.200 -0.067 0.000 2.150 221 E HA -0.177 4.165 4.350 -0.014 0.000 0.193 221 E C 2.000 178.542 176.600 -0.096 0.000 0.985 221 E CA 0.872 57.233 56.400 -0.064 0.000 0.814 221 E CB -0.637 29.039 29.700 -0.041 0.000 0.752 221 E HN 0.663 nan 8.360 nan 0.000 0.466 222 Q N 0.858 120.579 119.800 -0.132 0.000 2.050 222 Q HA -0.088 4.243 4.340 -0.014 0.000 0.202 222 Q C 2.531 178.305 176.000 -0.376 0.000 0.980 222 Q CA 1.905 57.585 55.803 -0.205 0.000 0.840 222 Q CB -0.103 28.508 28.738 -0.212 0.000 0.898 222 Q HN 0.209 nan 8.270 nan 0.000 0.424 223 V N 0.978 120.638 119.914 -0.424 0.000 2.515 223 V HA -0.230 3.882 4.120 -0.014 0.000 0.250 223 V C 2.198 178.131 176.094 -0.267 0.000 1.058 223 V CA 1.284 63.264 62.300 -0.533 0.000 1.064 223 V CB -0.678 30.950 31.823 -0.325 0.000 0.675 223 V HN 0.310 nan 8.190 nan 0.000 0.461 224 L N -0.113 121.023 121.223 -0.145 0.000 2.042 224 L HA -0.170 4.162 4.340 -0.014 0.000 0.210 224 L C 2.805 179.650 176.870 -0.041 0.000 1.076 224 L CA 1.561 56.365 54.840 -0.060 0.000 0.749 224 L CB -0.575 41.460 42.059 -0.041 0.000 0.893 224 L HN 0.298 nan 8.230 nan 0.000 0.432 225 K N -0.483 119.884 120.400 -0.055 0.000 2.057 225 K HA -0.149 4.162 4.320 -0.014 0.000 0.207 225 K C 2.077 178.666 176.600 -0.018 0.000 1.049 225 K CA 1.262 57.530 56.287 -0.033 0.000 0.931 225 K CB -0.656 31.821 32.500 -0.039 0.000 0.714 225 K HN 0.119 nan 8.250 nan 0.000 0.440 226 F N 1.975 121.685 119.950 -0.400 0.000 2.087 226 F HA -0.201 4.326 4.527 0.001 0.000 0.299 226 F C 2.304 177.909 175.800 -0.325 0.000 1.100 226 F CA 1.399 58.992 58.000 -0.679 0.000 1.226 226 F CB -0.617 37.593 39.000 -1.317 0.000 0.983 226 F HN 0.038 nan 8.300 nan 0.000 0.479 227 R N -0.055 120.481 120.500 0.059 0.000 2.316 227 R HA -0.065 4.267 4.340 -0.014 0.000 0.202 227 R C 1.591 177.966 176.300 0.124 0.000 1.029 227 R CA 0.558 56.790 56.100 0.219 0.000 1.018 227 R CB -0.214 30.199 30.300 0.187 0.000 0.888 227 R HN 0.302 nan 8.270 nan 0.000 0.471 228 K N 0.075 120.506 120.400 0.051 0.000 2.444 228 K HA 0.059 4.370 4.320 -0.014 0.000 0.193 228 K C -0.009 176.592 176.600 0.003 0.000 1.024 228 K CA 0.023 56.320 56.287 0.017 0.000 1.077 228 K CB 0.238 32.732 32.500 -0.010 0.000 0.833 228 K HN -0.069 nan 8.250 nan 0.000 0.517 229 L N 1.355 122.590 121.223 0.020 0.000 2.472 229 L HA 0.056 4.387 4.340 -0.014 0.000 0.260 229 L C 0.086 176.939 176.870 -0.029 0.000 1.209 229 L CA 0.515 55.359 54.840 0.007 0.000 0.817 229 L CB 0.228 42.339 42.059 0.087 0.000 1.106 229 L HN 0.068 nan 8.230 nan 0.000 0.479 230 N N 0.396 119.075 118.700 -0.035 0.000 2.284 230 N HA 0.304 5.035 4.740 -0.014 0.000 0.300 230 N C 0.381 175.892 175.510 0.003 0.000 1.047 230 N CA -0.560 52.471 53.050 -0.032 0.000 0.821 230 N CB 1.438 39.934 38.487 0.015 0.000 1.337 230 N HN 0.430 nan 8.380 nan 0.000 0.482 231 F N 0.626 120.610 119.950 0.057 0.000 2.146 231 F HA -0.109 4.386 4.527 -0.053 0.000 0.298 231 F C 1.735 177.542 175.800 0.011 0.000 1.096 231 F CA 0.310 58.333 58.000 0.037 0.000 1.275 231 F CB 0.112 39.140 39.000 0.047 0.000 1.008 231 F HN 0.534 nan 8.300 nan 0.000 0.480 232 N N 1.246 120.073 118.700 0.213 0.000 2.399 232 N HA 0.134 4.865 4.740 -0.014 0.000 0.250 232 N C 0.113 175.661 175.510 0.064 0.000 1.272 232 N CA 0.211 53.327 53.050 0.109 0.000 0.928 232 N CB 0.708 39.248 38.487 0.087 0.000 1.158 232 N HN 0.050 nan 8.380 nan 0.000 0.463 233 G N -0.667 108.155 108.800 0.036 0.000 2.504 233 G HA2 0.116 4.068 3.960 -0.014 0.000 0.288 233 G HA3 0.116 4.068 3.960 -0.014 0.000 0.288 233 G C -0.377 174.531 174.900 0.013 0.000 1.182 233 G CA -0.597 44.513 45.100 0.017 0.000 0.894 233 G HN 0.750 nan 8.290 nan 0.000 0.521 234 E N -0.540 119.662 120.200 0.003 0.000 2.568 234 E HA 0.215 4.557 4.350 -0.014 0.000 0.262 234 E C 1.389 177.991 176.600 0.003 0.000 0.961 234 E CA 1.133 57.534 56.400 0.001 0.000 0.945 234 E CB -0.016 29.680 29.700 -0.006 0.000 0.924 234 E HN 1.118 nan 8.360 nan 0.000 0.467 235 G N 3.399 112.202 108.800 0.004 0.000 2.148 235 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.254 235 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.254 235 G C -0.094 174.811 174.900 0.009 0.000 0.981 235 G CA 0.657 45.760 45.100 0.005 0.000 0.670 235 G HN 0.589 nan 8.290 nan 0.000 0.528 236 E N 0.142 120.350 120.200 0.014 0.000 2.243 236 E HA 0.537 4.879 4.350 -0.014 0.000 0.260 236 E C -2.324 174.291 176.600 0.024 0.000 0.985 236 E CA -2.196 54.215 56.400 0.018 0.000 0.858 236 E CB 0.997 30.710 29.700 0.022 0.000 1.210 236 E HN 0.093 nan 8.360 nan 0.000 0.411 237 P HA -0.070 nan 4.420 nan 0.000 0.265 237 P C -0.935 176.393 177.300 0.046 0.000 1.187 237 P CA 0.282 63.402 63.100 0.033 0.000 0.766 237 P CB 0.370 32.089 31.700 0.032 0.000 0.820 238 E N 2.502 122.729 120.200 0.045 0.000 2.217 238 E HA 0.034 4.375 4.350 -0.014 0.000 0.279 238 E C -0.647 175.999 176.600 0.077 0.000 1.068 238 E CA -0.135 56.297 56.400 0.053 0.000 0.882 238 E CB 0.210 29.933 29.700 0.039 0.000 1.039 238 E HN 0.348 nan 8.360 nan 0.000 0.418 239 E N 4.795 125.060 120.200 0.108 0.000 2.102 239 E HA 0.220 4.561 4.350 -0.014 0.000 0.263 239 E C -0.548 176.119 176.600 0.113 0.000 0.894 239 E CA -0.457 56.043 56.400 0.167 0.000 0.746 239 E CB 1.241 31.113 29.700 0.286 0.000 1.129 239 E HN 0.490 nan 8.360 nan 0.000 0.416 240 L N 3.219 124.477 121.223 0.059 0.000 2.499 240 L HA 0.064 4.396 4.340 -0.014 0.000 0.273 240 L C 0.693 177.385 176.870 -0.297 0.000 1.195 240 L CA 0.266 55.084 54.840 -0.036 0.000 0.882 240 L CB 0.246 42.324 42.059 0.031 0.000 1.133 240 L HN 0.566 nan 8.230 nan 0.000 0.483 241 M N 6.312 125.618 119.600 -0.490 0.000 2.869 241 M HA 0.250 4.722 4.480 -0.014 0.000 0.299 241 M C -0.683 175.356 176.300 -0.435 0.000 1.508 241 M CA -0.143 54.515 55.300 -1.071 0.000 1.551 241 M CB -0.247 32.025 32.600 -0.547 0.000 1.384 241 M HN 0.460 nan 8.290 nan 0.000 0.491 242 V N 0.758 120.416 119.914 -0.427 0.000 3.114 242 V HA 0.557 4.669 4.120 -0.014 0.000 0.308 242 V C -0.357 175.721 176.094 -0.026 0.000 1.168 242 V CA -0.958 61.274 62.300 -0.112 0.000 1.015 242 V CB 1.979 33.884 31.823 0.137 0.000 1.050 242 V HN 0.705 nan 8.190 nan 0.000 0.433 243 D N 2.028 122.450 120.400 0.037 0.000 2.723 243 D HA -0.154 4.478 4.640 -0.014 0.000 0.236 243 D C 0.226 176.349 176.300 -0.295 0.000 1.138 243 D CA 1.389 55.449 54.000 0.100 0.000 0.676 243 D CB -0.945 39.916 40.800 0.101 0.000 1.069 243 D HN 1.074 nan 8.370 nan 0.000 0.430 244 N N 0.514 118.967 118.700 -0.411 0.000 3.091 244 N HA 0.074 4.806 4.740 -0.014 0.000 0.301 244 N C -0.171 175.039 175.510 -0.499 0.000 1.325 244 N CA -0.496 51.915 53.050 -1.065 0.000 1.143 244 N CB -0.501 37.566 38.487 -0.700 0.000 1.450 244 N HN 0.432 nan 8.380 nan 0.000 0.542 245 W N -0.664 120.506 121.300 -0.217 0.000 2.785 245 W HA 0.507 5.157 4.660 -0.015 0.000 0.333 245 W C -0.571 176.099 176.519 0.252 0.000 1.062 245 W CA -1.046 56.367 57.345 0.115 0.000 1.233 245 W CB 0.756 30.267 29.460 0.085 0.000 1.413 245 W HN -0.125 nan 8.180 nan 0.000 0.489 246 R N 4.347 125.099 120.500 0.419 0.000 2.308 246 R HA 0.348 4.680 4.340 -0.014 0.000 0.305 246 R C -2.040 174.424 176.300 0.274 0.000 1.053 246 R CA -1.352 54.871 56.100 0.206 0.000 0.957 246 R CB 1.119 31.547 30.300 0.213 0.000 1.022 246 R HN 0.167 nan 8.270 nan 0.000 0.461 247 P HA 0.061 nan 4.420 nan 0.000 0.274 247 P C -0.999 176.356 177.300 0.091 0.000 1.246 247 P CA -0.341 62.915 63.100 0.261 0.000 0.795 247 P CB 0.534 32.346 31.700 0.186 0.000 1.006 248 A N 1.951 124.808 122.820 0.061 0.000 2.565 248 A HA 0.080 4.392 4.320 -0.014 0.000 0.237 248 A C 0.436 178.004 177.584 -0.026 0.000 1.053 248 A CA 0.371 52.395 52.037 -0.022 0.000 0.755 248 A CB -0.550 18.430 19.000 -0.032 0.000 0.980 248 A HN 0.422 nan 8.150 nan 0.000 0.506 249 Q N 1.080 120.854 119.800 -0.044 0.000 2.248 249 Q HA 0.467 4.799 4.340 -0.014 0.000 0.263 249 Q C -2.508 173.472 176.000 -0.034 0.000 1.007 249 Q CA -2.230 53.557 55.803 -0.027 0.000 0.877 249 Q CB 0.394 29.130 28.738 -0.003 0.000 1.315 249 Q HN 0.469 nan 8.270 nan 0.000 0.454 250 P HA -0.078 nan 4.420 nan 0.000 0.261 250 P C 0.588 177.875 177.300 -0.022 0.000 1.183 250 P CA 0.046 63.131 63.100 -0.024 0.000 0.761 250 P CB 0.423 32.114 31.700 -0.015 0.000 0.785 251 L N 4.016 125.215 121.223 -0.040 0.000 2.093 251 L HA -0.151 4.181 4.340 -0.014 0.000 0.208 251 L C 1.001 177.870 176.870 -0.002 0.000 1.085 251 L CA 1.811 56.625 54.840 -0.043 0.000 0.755 251 L CB -0.603 41.413 42.059 -0.072 0.000 0.904 251 L HN 0.350 nan 8.230 nan 0.000 0.435 252 K N -1.060 119.340 120.400 -0.000 0.000 1.909 252 K HA -0.279 4.032 4.320 -0.014 0.000 0.242 252 K C 0.276 176.887 176.600 0.018 0.000 1.617 252 K CA 1.516 57.810 56.287 0.013 0.000 0.522 252 K CB -1.821 30.694 32.500 0.026 0.000 0.770 252 K HN 0.257 nan 8.250 nan 0.000 0.792 253 N N 3.161 121.878 118.700 0.030 0.000 3.331 253 N HA 0.145 4.876 4.740 -0.014 0.000 0.303 253 N C -0.482 175.056 175.510 0.047 0.000 1.326 253 N CA 0.208 53.278 53.050 0.032 0.000 1.207 253 N CB -0.028 38.477 38.487 0.029 0.000 1.477 253 N HN 0.170 nan 8.380 nan 0.000 0.541 254 R N -0.059 120.470 120.500 0.049 0.000 2.795 254 R HA 0.385 4.716 4.340 -0.014 0.000 0.275 254 R C -0.587 175.748 176.300 0.058 0.000 0.981 254 R CA -0.715 55.430 56.100 0.076 0.000 0.917 254 R CB 2.392 32.763 30.300 0.118 0.000 1.202 254 R HN 0.169 nan 8.270 nan 0.000 0.469 255 Q N 2.465 122.316 119.800 0.084 0.000 2.330 255 Q HA 0.405 4.737 4.340 -0.014 0.000 0.269 255 Q C -1.156 174.912 176.000 0.113 0.000 1.022 255 Q CA -0.600 55.245 55.803 0.070 0.000 0.796 255 Q CB 1.537 30.312 28.738 0.061 0.000 1.271 255 Q HN 0.549 nan 8.270 nan 0.000 0.450 256 I N 4.106 124.727 120.570 0.085 0.000 2.325 256 I HA 0.253 4.414 4.170 -0.014 0.000 0.291 256 I C -0.265 175.943 176.117 0.151 0.000 1.019 256 I CA -0.364 61.022 61.300 0.144 0.000 1.302 256 I CB 0.993 39.021 38.000 0.048 0.000 1.401 256 I HN 0.382 nan 8.210 nan 0.000 0.485 257 K N 5.347 125.858 120.400 0.186 0.000 2.130 257 K HA 0.726 5.037 4.320 -0.014 0.000 0.268 257 K C -0.374 176.296 176.600 0.117 0.000 0.983 257 K CA -0.613 55.738 56.287 0.106 0.000 0.893 257 K CB 1.731 34.263 32.500 0.054 0.000 1.066 257 K HN 0.659 nan 8.250 nan 0.000 0.450 258 A N 0.946 123.732 122.820 -0.056 0.000 2.306 258 A HA 0.231 4.542 4.320 -0.014 0.000 0.314 258 A C 0.844 178.157 177.584 -0.452 0.000 1.164 258 A CA -0.591 51.219 52.037 -0.378 0.000 0.822 258 A CB 0.735 19.286 19.000 -0.748 0.000 1.130 258 A HN 0.811 nan 8.150 nan 0.000 0.496 259 S N 0.801 116.121 115.700 -0.633 0.000 2.603 259 S HA 0.269 4.730 4.470 -0.014 0.000 0.220 259 S C 0.240 174.842 174.600 0.004 0.000 0.967 259 S CA 0.441 58.337 58.200 -0.507 0.000 0.920 259 S CB -0.790 61.727 63.200 -1.138 0.000 0.773 259 S HN 1.017 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.944 119.950 -0.011 0.000 2.286 260 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 260 F CA 0.000 57.950 58.000 -0.082 0.000 1.383 260 F CB 0.000 38.880 39.000 -0.200 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574