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 3b7k_1_B DATA FIRST_RESID 9 DATA SEQUENCE VVMSQAIQPA HATARGELSA GQLLKWIDTT ACLAAEKHAG VSCVTASVDD DATA SEQUENCE IQFEETARVG QVITIKAKVT RAFSTSMEIS IKVMVQDMLT GIEKLVSVAF DATA SEQUENCE STFVAKPVXX XXIHLKPVTL LTEQDHVEHN LAAERRKVRL QHEDXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGTSVQSIEL VLPPHANHHG NTFGGQIMAW DATA SEQUENCE METVATISAS RLCWAHPFLK SVDMFKFRGP STVGDRLVFT AIVNNXXXXC DATA SEQUENCE VEVGVRVEAF DCQEWAEGRG RHINSAFLIY NA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.068 176.094 -0.043 0.000 1.182 9 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 9 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 10 V N 5.376 125.260 119.914 -0.050 0.000 2.555 10 V HA 0.682 4.805 4.120 0.006 0.000 0.302 10 V C -0.128 175.916 176.094 -0.083 0.000 1.038 10 V CA -0.507 61.757 62.300 -0.060 0.000 0.887 10 V CB 2.007 33.798 31.823 -0.054 0.000 0.991 10 V HN 0.878 nan 8.190 nan 0.000 0.434 11 M N 3.246 122.783 119.600 -0.105 0.000 2.263 11 M HA 0.560 5.044 4.480 0.006 0.000 0.295 11 M C -1.086 175.098 176.300 -0.193 0.000 1.028 11 M CA -0.077 55.128 55.300 -0.158 0.000 0.921 11 M CB 2.017 34.504 32.600 -0.188 0.000 1.601 11 M HN 0.659 nan 8.290 nan 0.000 0.440 12 S N 4.124 119.698 115.700 -0.211 0.000 2.478 12 S HA 0.562 5.035 4.470 0.006 0.000 0.312 12 S C -1.068 173.333 174.600 -0.332 0.000 1.094 12 S CA -0.685 57.378 58.200 -0.228 0.000 1.081 12 S CB 1.512 64.623 63.200 -0.148 0.000 1.007 12 S HN 0.629 nan 8.310 nan 0.000 0.475 13 Q N 1.630 121.161 119.800 -0.449 0.000 2.356 13 Q HA 0.597 4.941 4.340 0.006 0.000 0.270 13 Q C -0.681 175.115 176.000 -0.340 0.000 1.058 13 Q CA -0.625 54.826 55.803 -0.586 0.000 0.802 13 Q CB 2.195 30.078 28.738 -1.424 0.000 1.303 13 Q HN 0.746 nan 8.270 nan 0.000 0.444 14 A N 2.870 125.579 122.820 -0.185 0.000 2.316 14 A HA 0.613 4.937 4.320 0.006 0.000 0.284 14 A C -0.090 177.525 177.584 0.051 0.000 1.115 14 A CA -0.452 51.558 52.037 -0.045 0.000 0.812 14 A CB 0.254 19.253 19.000 -0.002 0.000 1.064 14 A HN 0.693 nan 8.150 nan 0.000 0.489 15 I N 2.246 122.880 120.570 0.107 0.000 2.325 15 I HA 0.245 4.419 4.170 0.006 0.000 0.291 15 I C 0.021 176.286 176.117 0.247 0.000 1.019 15 I CA -0.092 61.335 61.300 0.212 0.000 1.302 15 I CB 0.891 38.982 38.000 0.151 0.000 1.401 15 I HN 0.567 nan 8.210 nan 0.000 0.485 16 Q N 6.812 126.873 119.800 0.436 0.000 2.433 16 Q HA 0.374 4.718 4.340 0.006 0.000 0.279 16 Q C -2.074 173.986 176.000 0.100 0.000 1.105 16 Q CA -2.010 53.921 55.803 0.214 0.000 0.815 16 Q CB 1.420 30.252 28.738 0.158 0.000 1.403 16 Q HN 0.208 nan 8.270 nan 0.000 0.435 17 P HA -0.235 nan 4.420 nan 0.000 0.218 17 P C 0.949 178.205 177.300 -0.074 0.000 1.150 17 P CA 2.271 65.361 63.100 -0.017 0.000 0.841 17 P CB 0.134 31.823 31.700 -0.019 0.000 0.784 18 A N -1.123 121.592 122.820 -0.175 0.000 2.024 18 A HA -0.230 4.093 4.320 0.006 0.000 0.220 18 A C 1.598 179.000 177.584 -0.303 0.000 1.164 18 A CA 1.748 53.618 52.037 -0.278 0.000 0.643 18 A CB -1.540 17.217 19.000 -0.405 0.000 0.806 18 A HN 0.370 nan 8.150 nan 0.000 0.451 19 H N -1.278 117.787 119.070 -0.008 0.000 2.648 19 H HA 0.552 5.111 4.556 0.006 0.000 0.265 19 H C 1.161 176.442 175.328 -0.078 0.000 0.961 19 H CA 0.003 56.007 56.048 -0.072 0.000 1.185 19 H CB 0.146 29.881 29.762 -0.045 0.000 1.449 19 H HN 0.532 nan 8.280 nan 0.000 0.523 20 A N 0.608 123.454 122.820 0.043 0.000 2.296 20 A HA 0.371 4.695 4.320 0.006 0.000 0.264 20 A C 0.738 178.309 177.584 -0.023 0.000 1.097 20 A CA -0.045 51.999 52.037 0.013 0.000 0.811 20 A CB 0.454 19.461 19.000 0.011 0.000 1.072 20 A HN 0.280 nan 8.150 nan 0.000 0.495 21 T N -1.489 113.045 114.554 -0.035 0.000 2.893 21 T HA 0.495 4.849 4.350 0.006 0.000 0.279 21 T C 1.532 176.184 174.700 -0.081 0.000 0.991 21 T CA 0.329 62.395 62.100 -0.058 0.000 0.950 21 T CB 0.883 69.717 68.868 -0.056 0.000 1.223 21 T HN 1.113 nan 8.240 nan 0.000 0.585 22 A N 0.821 123.555 122.820 -0.142 0.000 1.940 22 A HA -0.026 4.298 4.320 0.006 0.000 0.219 22 A C 1.997 179.507 177.584 -0.122 0.000 1.176 22 A CA 1.316 53.254 52.037 -0.165 0.000 0.631 22 A CB -0.400 18.407 19.000 -0.322 0.000 0.814 22 A HN 0.729 nan 8.150 nan 0.000 0.446 23 R N -1.300 119.129 120.500 -0.118 0.000 2.480 23 R HA 0.249 4.592 4.340 0.006 0.000 0.277 23 R C 0.970 177.246 176.300 -0.039 0.000 1.008 23 R CA 0.500 56.562 56.100 -0.064 0.000 1.090 23 R CB -0.179 30.094 30.300 -0.045 0.000 1.234 23 R HN 0.701 nan 8.270 nan 0.000 0.549 24 G N 1.620 110.397 108.800 -0.038 0.000 2.148 24 G HA2 -0.304 3.660 3.960 0.006 0.000 0.254 24 G HA3 -0.304 3.660 3.960 0.006 0.000 0.254 24 G C -0.207 174.684 174.900 -0.015 0.000 0.981 24 G CA 0.106 45.194 45.100 -0.020 0.000 0.670 24 G HN 0.434 nan 8.290 nan 0.000 0.528 25 E N 0.037 120.221 120.200 -0.026 0.000 2.266 25 E HA 0.517 4.871 4.350 0.006 0.000 0.277 25 E C 0.685 177.272 176.600 -0.022 0.000 1.018 25 E CA -0.971 55.412 56.400 -0.028 0.000 0.840 25 E CB 1.648 31.322 29.700 -0.042 0.000 1.082 25 E HN 0.163 nan 8.360 nan 0.000 0.395 26 L N 2.796 124.010 121.223 -0.015 0.000 2.534 26 L HA 0.025 4.368 4.340 0.006 0.000 0.271 26 L C 0.112 176.940 176.870 -0.069 0.000 1.178 26 L CA 0.617 55.447 54.840 -0.016 0.000 0.907 26 L CB 0.672 42.739 42.059 0.013 0.000 1.164 26 L HN 0.577 nan 8.230 nan 0.000 0.482 27 S N 4.012 119.663 115.700 -0.082 0.000 2.552 27 S HA 0.187 4.660 4.470 0.006 0.000 0.289 27 S C 1.341 175.842 174.600 -0.165 0.000 1.304 27 S CA 0.152 58.289 58.200 -0.105 0.000 1.063 27 S CB 1.164 64.306 63.200 -0.096 0.000 0.848 27 S HN 0.843 nan 8.310 nan 0.000 0.499 28 A N 5.350 128.064 122.820 -0.177 0.000 1.898 28 A HA 0.106 4.429 4.320 0.006 0.000 0.216 28 A C 2.229 179.704 177.584 -0.181 0.000 1.181 28 A CA 1.736 53.607 52.037 -0.277 0.000 0.620 28 A CB -1.616 17.174 19.000 -0.350 0.000 0.819 28 A HN 1.085 nan 8.150 nan 0.000 0.442 29 G N -0.837 107.888 108.800 -0.126 0.000 2.476 29 G HA2 -0.336 3.628 3.960 0.006 0.000 0.218 29 G HA3 -0.336 3.628 3.960 0.006 0.000 0.218 29 G C 1.602 176.389 174.900 -0.187 0.000 1.164 29 G CA 1.438 46.474 45.100 -0.107 0.000 0.768 29 G HN 0.512 nan 8.290 nan 0.000 0.560 30 Q N -0.296 119.336 119.800 -0.279 0.000 2.112 30 Q HA -0.090 4.253 4.340 0.006 0.000 0.206 30 Q C 2.374 177.991 176.000 -0.637 0.000 0.987 30 Q CA 1.236 56.721 55.803 -0.530 0.000 0.858 30 Q CB -0.530 27.858 28.738 -0.585 0.000 0.905 30 Q HN 0.424 nan 8.270 nan 0.000 0.420 31 L N -0.479 120.548 121.223 -0.326 0.000 2.005 31 L HA -0.092 4.252 4.340 0.006 0.000 0.207 31 L C 2.023 178.934 176.870 0.068 0.000 1.072 31 L CA 1.652 56.461 54.840 -0.052 0.000 0.744 31 L CB -0.860 41.221 42.059 0.037 0.000 0.895 31 L HN 0.364 nan 8.230 nan 0.000 0.433 32 L N -0.272 120.991 121.223 0.067 0.000 2.021 32 L HA -0.320 4.023 4.340 0.006 0.000 0.215 32 L C 2.691 179.616 176.870 0.092 0.000 1.074 32 L CA 2.061 56.982 54.840 0.136 0.000 0.760 32 L CB -0.703 41.441 42.059 0.142 0.000 0.889 32 L HN 0.377 nan 8.230 nan 0.000 0.433 33 K N -0.639 119.747 120.400 -0.022 0.000 2.026 33 K HA -0.228 4.095 4.320 0.006 0.000 0.208 33 K C 2.098 178.740 176.600 0.070 0.000 1.048 33 K CA 1.680 57.938 56.287 -0.048 0.000 0.929 33 K CB -0.206 32.177 32.500 -0.196 0.000 0.713 33 K HN 0.228 nan 8.250 nan 0.000 0.439 34 W N 1.083 122.365 121.300 -0.029 0.000 2.374 34 W HA -0.082 4.583 4.660 0.008 0.000 0.288 34 W C 1.888 178.400 176.519 -0.013 0.000 1.218 34 W CA 0.537 57.856 57.345 -0.043 0.000 1.245 34 W CB -0.622 28.805 29.460 -0.055 0.000 1.126 34 W HN 0.137 nan 8.180 nan 0.000 0.545 35 I N -0.203 120.514 120.570 0.246 0.000 2.202 35 I HA -0.284 3.890 4.170 0.006 0.000 0.242 35 I C 2.419 178.637 176.117 0.169 0.000 1.091 35 I CA 1.740 63.146 61.300 0.177 0.000 1.368 35 I CB -0.458 37.643 38.000 0.169 0.000 1.058 35 I HN -0.213 nan 8.210 nan 0.000 0.410 36 D N 0.418 120.929 120.400 0.186 0.000 2.084 36 D HA -0.163 4.481 4.640 0.006 0.000 0.194 36 D C 2.129 178.542 176.300 0.189 0.000 0.990 36 D CA 1.767 55.916 54.000 0.248 0.000 0.826 36 D CB -0.169 40.772 40.800 0.235 0.000 0.971 36 D HN 0.159 nan 8.370 nan 0.000 0.453 37 T N -0.329 114.269 114.554 0.074 0.000 2.649 37 T HA -0.197 4.157 4.350 0.006 0.000 0.268 37 T C 1.899 176.587 174.700 -0.019 0.000 1.036 37 T CA 2.430 64.517 62.100 -0.022 0.000 1.157 37 T CB -0.752 68.085 68.868 -0.052 0.000 0.861 37 T HN 0.229 nan 8.240 nan 0.000 0.445 38 T N 1.665 116.224 114.554 0.007 0.000 2.812 38 T HA 0.097 4.450 4.350 0.006 0.000 0.264 38 T C 2.407 177.074 174.700 -0.054 0.000 1.042 38 T CA 1.019 63.103 62.100 -0.026 0.000 1.140 38 T CB -0.522 68.339 68.868 -0.011 0.000 0.870 38 T HN 0.445 nan 8.240 nan 0.000 0.445 39 A N 0.226 123.041 122.820 -0.009 0.000 2.019 39 A HA -0.097 4.226 4.320 0.006 0.000 0.219 39 A C 2.641 179.919 177.584 -0.510 0.000 1.164 39 A CA 1.305 53.308 52.037 -0.056 0.000 0.644 39 A CB -1.280 17.862 19.000 0.236 0.000 0.805 39 A HN 0.617 nan 8.150 nan 0.000 0.449 40 C N -0.810 118.206 119.300 -0.474 0.000 2.486 40 C HA 0.119 4.583 4.460 0.006 0.000 0.279 40 C C 2.540 177.309 174.990 -0.368 0.000 1.302 40 C CA 0.886 59.478 59.018 -0.711 0.000 1.720 40 C CB -1.396 26.277 27.740 -0.111 0.000 2.030 40 C HN 0.599 nan 8.230 nan 0.000 0.490 41 L N 1.073 122.186 121.223 -0.184 0.000 2.265 41 L HA -0.070 4.274 4.340 0.006 0.000 0.215 41 L C 2.845 179.650 176.870 -0.109 0.000 1.117 41 L CA 1.283 56.061 54.840 -0.104 0.000 0.782 41 L CB -0.633 41.386 42.059 -0.067 0.000 0.914 41 L HN 0.451 nan 8.230 nan 0.000 0.441 42 A N 0.240 122.969 122.820 -0.151 0.000 1.855 42 A HA -0.119 4.205 4.320 0.006 0.000 0.215 42 A C 2.585 180.104 177.584 -0.109 0.000 1.191 42 A CA 1.528 53.498 52.037 -0.111 0.000 0.613 42 A CB -0.740 18.197 19.000 -0.106 0.000 0.829 42 A HN 0.350 nan 8.150 nan 0.000 0.442 43 A N -0.164 122.518 122.820 -0.231 0.000 1.908 43 A HA -0.218 4.106 4.320 0.006 0.000 0.218 43 A C 1.887 179.449 177.584 -0.037 0.000 1.181 43 A CA 1.800 53.741 52.037 -0.160 0.000 0.627 43 A CB -0.598 18.190 19.000 -0.355 0.000 0.818 43 A HN 0.647 nan 8.150 nan 0.000 0.445 44 E N -0.904 119.256 120.200 -0.067 0.000 2.347 44 E HA -0.102 4.252 4.350 0.006 0.000 0.196 44 E C 1.786 178.397 176.600 0.019 0.000 1.008 44 E CA 0.733 57.134 56.400 0.001 0.000 0.852 44 E CB -0.031 29.675 29.700 0.009 0.000 0.783 44 E HN 0.592 nan 8.360 nan 0.000 0.505 45 K N -0.389 120.020 120.400 0.015 0.000 2.459 45 K HA -0.102 4.222 4.320 0.006 0.000 0.193 45 K C 1.495 178.128 176.600 0.054 0.000 1.030 45 K CA 0.587 56.889 56.287 0.024 0.000 1.026 45 K CB 0.178 32.686 32.500 0.014 0.000 0.809 45 K HN 0.107 nan 8.250 nan 0.000 0.504 46 H N -1.512 117.546 119.070 -0.019 0.000 2.615 46 H HA 0.269 4.828 4.556 0.006 0.000 0.275 46 H C 1.417 176.747 175.328 0.003 0.000 0.981 46 H CA 0.922 56.964 56.048 -0.010 0.000 1.252 46 H CB 0.530 30.284 29.762 -0.013 0.000 1.447 46 H HN 0.159 nan 8.280 nan 0.000 0.498 47 A N -0.729 122.138 122.820 0.077 0.000 1.984 47 A HA 0.341 4.665 4.320 0.006 0.000 0.214 47 A C 2.104 179.691 177.584 0.004 0.000 1.173 47 A CA 1.060 53.126 52.037 0.048 0.000 0.673 47 A CB -0.535 18.520 19.000 0.091 0.000 0.830 47 A HN 0.690 nan 8.150 nan 0.000 0.453 48 G N -1.709 107.096 108.800 0.009 0.000 2.241 48 G HA2 -0.190 3.774 3.960 0.006 0.000 0.244 48 G HA3 -0.190 3.774 3.960 0.006 0.000 0.244 48 G C 0.574 175.498 174.900 0.041 0.000 0.998 48 G CA 0.901 46.007 45.100 0.011 0.000 0.621 48 G HN 1.751 nan 8.290 nan 0.000 0.519 49 V N -2.393 117.552 119.914 0.052 0.000 3.184 49 V HA 0.941 5.065 4.120 0.006 0.000 0.308 49 V C 0.710 176.862 176.094 0.097 0.000 1.243 49 V CA -0.090 62.256 62.300 0.077 0.000 1.058 49 V CB 1.155 33.001 31.823 0.038 0.000 1.183 49 V HN 0.599 nan 8.190 nan 0.000 0.471 50 S N -0.378 115.389 115.700 0.112 0.000 2.576 50 S HA 0.541 5.014 4.470 0.006 0.000 0.276 50 S C -0.285 174.368 174.600 0.088 0.000 1.339 50 S CA -0.215 58.061 58.200 0.125 0.000 1.039 50 S CB 0.400 63.691 63.200 0.152 0.000 0.902 50 S HN 0.922 nan 8.310 nan 0.000 0.516 51 C N 1.976 121.353 119.300 0.129 0.000 2.802 51 C HA 0.854 5.318 4.460 0.006 0.000 0.307 51 C C -0.056 175.106 174.990 0.286 0.000 1.222 51 C CA -0.856 58.276 59.018 0.189 0.000 1.580 51 C CB 1.084 28.937 27.740 0.189 0.000 2.119 51 C HN 0.778 nan 8.230 nan 0.000 0.479 52 V N -0.892 119.199 119.914 0.296 0.000 2.876 52 V HA 0.694 4.818 4.120 0.006 0.000 0.312 52 V C -0.189 175.859 176.094 -0.076 0.000 1.085 52 V CA -0.353 62.042 62.300 0.158 0.000 0.945 52 V CB 1.364 33.181 31.823 -0.011 0.000 1.017 52 V HN 0.846 nan 8.190 nan 0.000 0.428 53 T N 3.190 117.493 114.554 -0.419 0.000 2.784 53 T HA 0.436 4.790 4.350 0.006 0.000 0.291 53 T C 1.209 175.676 174.700 -0.388 0.000 0.942 53 T CA 0.567 62.156 62.100 -0.853 0.000 1.161 53 T CB 1.148 69.632 68.868 -0.640 0.000 0.885 53 T HN 1.235 nan 8.240 nan 0.000 0.534 54 A N 3.822 126.455 122.820 -0.312 0.000 1.887 54 A HA 0.363 4.687 4.320 0.006 0.000 0.212 54 A C 1.308 178.866 177.584 -0.043 0.000 1.198 54 A CA 0.629 52.608 52.037 -0.098 0.000 0.628 54 A CB 0.046 18.994 19.000 -0.087 0.000 0.847 54 A HN 0.891 nan 8.150 nan 0.000 0.449 55 S N -2.702 112.904 115.700 -0.156 0.000 2.615 55 S HA 0.609 5.082 4.470 0.006 0.000 0.269 55 S C -1.335 173.055 174.600 -0.351 0.000 1.161 55 S CA -0.500 57.513 58.200 -0.312 0.000 0.817 55 S CB 1.365 64.402 63.200 -0.273 0.000 1.131 55 S HN 0.543 nan 8.310 nan 0.000 0.467 56 V N 1.628 121.206 119.914 -0.560 0.000 2.656 56 V HA 0.522 4.646 4.120 0.006 0.000 0.307 56 V C -0.821 175.133 176.094 -0.235 0.000 1.051 56 V CA -0.654 61.441 62.300 -0.340 0.000 0.893 56 V CB 1.718 33.341 31.823 -0.332 0.000 0.999 56 V HN 0.985 nan 8.190 nan 0.000 0.426 57 D N 1.388 121.744 120.400 -0.073 0.000 2.423 57 D HA 0.312 4.956 4.640 0.006 0.000 0.255 57 D C -0.470 175.836 176.300 0.010 0.000 1.174 57 D CA -0.362 53.627 54.000 -0.019 0.000 1.008 57 D CB 0.434 41.279 40.800 0.076 0.000 1.101 57 D HN 0.577 nan 8.370 nan 0.000 0.516 58 D N 0.116 120.531 120.400 0.026 0.000 2.772 58 D HA 0.003 4.647 4.640 0.006 0.000 0.227 58 D C -0.400 175.886 176.300 -0.023 0.000 1.114 58 D CA 0.846 54.860 54.000 0.024 0.000 0.832 58 D CB 0.036 40.855 40.800 0.030 0.000 1.154 58 D HN 0.175 nan 8.370 nan 0.000 0.514 59 I N 2.632 123.169 120.570 -0.055 0.000 2.460 59 I HA 0.316 4.490 4.170 0.006 0.000 0.298 59 I C 0.202 176.133 176.117 -0.310 0.000 0.989 59 I CA -0.668 60.504 61.300 -0.214 0.000 1.173 59 I CB 1.421 39.279 38.000 -0.236 0.000 1.338 59 I HN 0.136 nan 8.210 nan 0.000 0.456 60 Q N 4.730 124.252 119.800 -0.462 0.000 2.289 60 Q HA 0.479 4.823 4.340 0.006 0.000 0.270 60 Q C -1.704 174.018 176.000 -0.463 0.000 1.038 60 Q CA -0.588 55.007 55.803 -0.348 0.000 0.812 60 Q CB 2.854 31.520 28.738 -0.121 0.000 1.300 60 Q HN 0.423 nan 8.270 nan 0.000 0.427 61 F N 1.862 121.826 119.950 0.024 0.000 2.361 61 F HA 0.279 4.810 4.527 0.006 0.000 0.364 61 F C 1.176 176.996 175.800 0.033 0.000 1.120 61 F CA -0.543 57.473 58.000 0.026 0.000 1.102 61 F CB 1.157 40.176 39.000 0.031 0.000 1.183 61 F HN 0.510 nan 8.300 nan 0.000 0.476 62 E N 1.262 121.547 120.200 0.141 0.000 2.230 62 E HA 0.022 4.375 4.350 0.006 0.000 0.192 62 E C 0.247 176.895 176.600 0.081 0.000 0.987 62 E CA 0.742 57.197 56.400 0.091 0.000 0.841 62 E CB 0.246 29.972 29.700 0.044 0.000 0.783 62 E HN 0.550 nan 8.360 nan 0.000 0.481 63 E N 0.313 120.569 120.200 0.093 0.000 2.340 63 E HA 0.249 4.602 4.350 0.006 0.000 0.273 63 E C -0.387 176.229 176.600 0.027 0.000 0.891 63 E CA -0.413 56.009 56.400 0.035 0.000 0.757 63 E CB 2.143 31.858 29.700 0.026 0.000 1.231 63 E HN -0.015 nan 8.360 nan 0.000 0.439 64 T N -1.430 113.086 114.554 -0.063 0.000 2.824 64 T HA 0.746 5.100 4.350 0.006 0.000 0.280 64 T C -0.191 174.476 174.700 -0.056 0.000 0.995 64 T CA -0.613 61.434 62.100 -0.089 0.000 1.009 64 T CB 1.225 69.977 68.868 -0.193 0.000 0.955 64 T HN 0.444 nan 8.240 nan 0.000 0.452 65 A N 4.356 127.159 122.820 -0.029 0.000 2.295 65 A HA 0.819 5.143 4.320 0.006 0.000 0.318 65 A C 0.223 177.803 177.584 -0.007 0.000 1.134 65 A CA -1.006 51.029 52.037 -0.003 0.000 0.827 65 A CB 0.736 19.755 19.000 0.032 0.000 1.136 65 A HN 0.933 nan 8.150 nan 0.000 0.493 66 R N 0.795 121.297 120.500 0.003 0.000 2.807 66 R HA 0.491 4.835 4.340 0.006 0.000 0.276 66 R C -1.054 175.261 176.300 0.026 0.000 0.979 66 R CA -1.009 55.094 56.100 0.004 0.000 0.928 66 R CB 1.683 31.978 30.300 -0.009 0.000 1.191 66 R HN 0.472 nan 8.270 nan 0.000 0.471 67 V N 1.850 121.783 119.914 0.032 0.000 2.726 67 V HA -0.060 4.063 4.120 0.006 0.000 0.304 67 V C 1.509 177.625 176.094 0.037 0.000 1.115 67 V CA 2.297 64.625 62.300 0.047 0.000 1.264 67 V CB 0.384 32.229 31.823 0.037 0.000 0.867 67 V HN 1.195 nan 8.190 nan 0.000 0.498 68 G N 3.088 111.915 108.800 0.046 0.000 2.279 68 G HA2 -0.203 3.761 3.960 0.006 0.000 0.223 68 G HA3 -0.203 3.761 3.960 0.006 0.000 0.223 68 G C 0.200 175.114 174.900 0.025 0.000 1.015 68 G CA 0.236 45.355 45.100 0.031 0.000 0.621 68 G HN 0.664 nan 8.290 nan 0.000 0.506 69 Q N -0.127 119.689 119.800 0.026 0.000 2.396 69 Q HA 0.614 4.958 4.340 0.006 0.000 0.221 69 Q C -0.287 175.723 176.000 0.016 0.000 1.025 69 Q CA -0.183 55.631 55.803 0.018 0.000 0.946 69 Q CB 2.046 30.794 28.738 0.017 0.000 1.224 69 Q HN 0.237 nan 8.270 nan 0.000 0.539 70 V N 1.800 121.713 119.914 -0.001 0.000 2.588 70 V HA 0.427 4.551 4.120 0.006 0.000 0.304 70 V C -0.534 175.543 176.094 -0.028 0.000 1.042 70 V CA -0.617 61.667 62.300 -0.025 0.000 0.877 70 V CB 1.712 33.511 31.823 -0.041 0.000 0.996 70 V HN 0.568 nan 8.190 nan 0.000 0.425 71 I N 3.269 123.807 120.570 -0.052 0.000 2.359 71 I HA 0.457 4.630 4.170 0.006 0.000 0.294 71 I C 0.062 176.122 176.117 -0.095 0.000 0.987 71 I CA -0.078 61.199 61.300 -0.038 0.000 1.225 71 I CB 1.924 39.943 38.000 0.031 0.000 1.366 71 I HN 0.530 nan 8.210 nan 0.000 0.466 72 T N 7.114 121.631 114.554 -0.062 0.000 2.779 72 T HA 0.616 4.970 4.350 0.006 0.000 0.280 72 T C -0.237 174.432 174.700 -0.052 0.000 0.987 72 T CA -0.327 61.728 62.100 -0.075 0.000 0.966 72 T CB 1.051 69.883 68.868 -0.060 0.000 0.933 72 T HN 0.257 nan 8.240 nan 0.000 0.442 73 I N 3.227 123.757 120.570 -0.067 0.000 2.406 73 I HA 0.431 4.605 4.170 0.006 0.000 0.290 73 I C -0.014 176.076 176.117 -0.044 0.000 0.999 73 I CA -0.783 60.493 61.300 -0.039 0.000 1.124 73 I CB 1.676 39.661 38.000 -0.024 0.000 1.289 73 I HN 0.287 nan 8.210 nan 0.000 0.441 74 K N 5.341 125.720 120.400 -0.035 0.000 2.323 74 K HA 0.839 5.163 4.320 0.006 0.000 0.259 74 K C -1.022 175.559 176.600 -0.031 0.000 0.947 74 K CA -0.580 55.686 56.287 -0.035 0.000 0.819 74 K CB 2.453 34.934 32.500 -0.033 0.000 1.109 74 K HN 0.686 nan 8.250 nan 0.000 0.429 75 A N 3.151 125.955 122.820 -0.027 0.000 2.435 75 A HA 0.745 5.069 4.320 0.006 0.000 0.304 75 A C -1.245 176.331 177.584 -0.014 0.000 1.064 75 A CA -0.677 51.349 52.037 -0.018 0.000 0.727 75 A CB 1.434 20.424 19.000 -0.016 0.000 1.284 75 A HN 0.661 nan 8.150 nan 0.000 0.415 76 K N 0.470 120.871 120.400 0.002 0.000 2.546 76 K HA 0.552 4.876 4.320 0.006 0.000 0.264 76 K C -1.535 175.070 176.600 0.008 0.000 0.937 76 K CA -0.538 55.750 56.287 0.002 0.000 0.833 76 K CB 2.392 34.897 32.500 0.008 0.000 1.378 76 K HN 0.484 nan 8.250 nan 0.000 0.432 77 V N 3.459 123.356 119.914 -0.028 0.000 2.427 77 V HA 0.055 4.179 4.120 0.006 0.000 0.268 77 V C 1.228 177.272 176.094 -0.084 0.000 1.046 77 V CA 0.073 62.325 62.300 -0.081 0.000 0.970 77 V CB 0.524 32.225 31.823 -0.204 0.000 1.001 77 V HN 1.076 nan 8.190 nan 0.000 0.476 78 T N 2.556 117.080 114.554 -0.049 0.000 2.809 78 T HA 0.030 4.384 4.350 0.006 0.000 0.260 78 T C 0.841 175.467 174.700 -0.122 0.000 1.039 78 T CA 0.419 62.494 62.100 -0.041 0.000 1.141 78 T CB 0.176 69.046 68.868 0.005 0.000 0.869 78 T HN 0.528 nan 8.240 nan 0.000 0.437 79 R N 0.368 120.716 120.500 -0.253 0.000 2.522 79 R HA 0.608 4.952 4.340 0.006 0.000 0.273 79 R C -1.893 174.004 176.300 -0.672 0.000 1.133 79 R CA -0.465 55.355 56.100 -0.467 0.000 0.969 79 R CB 1.472 31.354 30.300 -0.697 0.000 1.235 79 R HN 0.325 nan 8.270 nan 0.000 0.433 80 A N 4.180 126.670 122.820 -0.551 0.000 2.309 80 A HA 0.636 4.960 4.320 0.006 0.000 0.298 80 A C -0.896 176.400 177.584 -0.479 0.000 1.165 80 A CA -0.417 51.385 52.037 -0.391 0.000 0.821 80 A CB 0.231 19.174 19.000 -0.094 0.000 1.102 80 A HN 0.614 nan 8.150 nan 0.000 0.500 81 F N 0.558 120.514 119.950 0.010 0.000 2.935 81 F HA 0.368 4.899 4.527 0.006 0.000 0.167 81 F C 2.313 178.132 175.800 0.031 0.000 1.379 81 F CA 0.636 58.638 58.000 0.004 0.000 0.910 81 F CB -0.368 38.623 39.000 -0.014 0.000 2.105 81 F HN 0.512 nan 8.300 nan 0.000 0.514 82 S N -0.870 114.997 115.700 0.278 0.000 2.341 82 S HA -0.070 4.404 4.470 0.006 0.000 0.216 82 S C 1.631 176.342 174.600 0.185 0.000 1.034 82 S CA 1.786 60.088 58.200 0.170 0.000 0.964 82 S CB -0.606 62.664 63.200 0.117 0.000 0.882 82 S HN 0.679 nan 8.310 nan 0.000 0.469 83 T N -1.063 113.593 114.554 0.170 0.000 2.986 83 T HA 0.336 4.690 4.350 0.006 0.000 0.264 83 T C 0.560 175.356 174.700 0.160 0.000 0.964 83 T CA 0.404 62.593 62.100 0.148 0.000 0.895 83 T CB 0.030 68.959 68.868 0.103 0.000 1.163 83 T HN 0.399 nan 8.240 nan 0.000 0.517 84 S N 1.037 116.857 115.700 0.200 0.000 2.722 84 S HA 0.830 5.304 4.470 0.006 0.000 0.292 84 S C -0.615 174.185 174.600 0.333 0.000 1.135 84 S CA -0.883 57.453 58.200 0.226 0.000 1.003 84 S CB 1.281 64.566 63.200 0.141 0.000 1.067 84 S HN 0.370 nan 8.310 nan 0.000 0.546 85 M N 1.337 121.114 119.600 0.294 0.000 2.324 85 M HA 0.382 4.866 4.480 0.006 0.000 0.288 85 M C -0.828 175.623 176.300 0.251 0.000 1.097 85 M CA -0.232 55.195 55.300 0.212 0.000 0.928 85 M CB 2.455 35.109 32.600 0.090 0.000 1.648 85 M HN 0.887 nan 8.290 nan 0.000 0.460 86 E N 3.408 123.744 120.200 0.227 0.000 2.259 86 E HA 0.526 4.880 4.350 0.006 0.000 0.281 86 E C -1.571 175.122 176.600 0.155 0.000 1.027 86 E CA -0.273 56.245 56.400 0.198 0.000 0.838 86 E CB 0.957 30.751 29.700 0.157 0.000 1.066 86 E HN 0.581 nan 8.360 nan 0.000 0.401 87 I N 3.136 123.850 120.570 0.241 0.000 2.465 87 I HA 0.148 4.322 4.170 0.006 0.000 0.291 87 I C -0.032 176.282 176.117 0.327 0.000 1.014 87 I CA -0.469 60.964 61.300 0.221 0.000 1.093 87 I CB 2.054 40.164 38.000 0.183 0.000 1.267 87 I HN 0.385 nan 8.210 nan 0.000 0.431 88 S N 6.259 122.107 115.700 0.248 0.000 2.585 88 S HA 0.757 5.230 4.470 0.006 0.000 0.277 88 S C -0.646 173.919 174.600 -0.059 0.000 1.241 88 S CA -0.325 57.919 58.200 0.073 0.000 1.041 88 S CB 0.516 63.792 63.200 0.125 0.000 0.987 88 S HN 0.392 nan 8.310 nan 0.000 0.512 89 I N 3.340 123.788 120.570 -0.203 0.000 2.512 89 I HA 0.437 4.610 4.170 0.006 0.000 0.287 89 I C -0.420 175.607 176.117 -0.151 0.000 1.069 89 I CA -0.485 60.741 61.300 -0.122 0.000 1.056 89 I CB 2.060 40.018 38.000 -0.069 0.000 1.229 89 I HN 0.540 nan 8.210 nan 0.000 0.429 90 K N 5.944 126.290 120.400 -0.091 0.000 2.221 90 K HA 0.803 5.126 4.320 0.006 0.000 0.258 90 K C -1.587 174.989 176.600 -0.040 0.000 0.944 90 K CA -0.549 55.693 56.287 -0.075 0.000 0.823 90 K CB 1.873 34.338 32.500 -0.059 0.000 1.113 90 K HN 0.441 nan 8.250 nan 0.000 0.431 91 V N 5.383 125.280 119.914 -0.028 0.000 2.409 91 V HA 0.384 4.508 4.120 0.006 0.000 0.290 91 V C -0.360 175.741 176.094 0.011 0.000 1.017 91 V CA -0.801 61.504 62.300 0.008 0.000 0.841 91 V CB 1.322 33.175 31.823 0.050 0.000 1.003 91 V HN 0.832 nan 8.190 nan 0.000 0.426 92 M N 4.355 123.958 119.600 0.005 0.000 2.404 92 M HA 0.606 5.089 4.480 0.006 0.000 0.338 92 M C -0.745 175.561 176.300 0.009 0.000 1.150 92 M CA -0.680 54.621 55.300 0.002 0.000 1.016 92 M CB 2.258 34.851 32.600 -0.011 0.000 1.672 92 M HN 0.471 nan 8.290 nan 0.000 0.448 93 V N 3.413 123.334 119.914 0.013 0.000 2.555 93 V HA 0.466 4.589 4.120 0.006 0.000 0.302 93 V C -0.972 175.123 176.094 0.002 0.000 1.038 93 V CA -0.320 61.988 62.300 0.012 0.000 0.887 93 V CB 2.149 33.986 31.823 0.024 0.000 0.991 93 V HN 0.968 nan 8.190 nan 0.000 0.434 94 Q N 4.017 123.815 119.800 -0.004 0.000 2.365 94 Q HA 0.379 4.723 4.340 0.006 0.000 0.269 94 Q C -1.330 174.668 176.000 -0.004 0.000 1.061 94 Q CA -0.713 55.086 55.803 -0.007 0.000 0.816 94 Q CB 1.936 30.666 28.738 -0.013 0.000 1.325 94 Q HN 0.851 nan 8.270 nan 0.000 0.446 95 D N 3.792 124.190 120.400 -0.004 0.000 2.232 95 D HA 0.144 4.787 4.640 0.006 0.000 0.242 95 D C 0.417 176.715 176.300 -0.004 0.000 1.093 95 D CA -0.315 53.683 54.000 -0.002 0.000 0.845 95 D CB 1.095 41.894 40.800 -0.002 0.000 1.124 95 D HN 0.586 nan 8.370 nan 0.000 0.467 96 M N 3.923 123.521 119.600 -0.003 0.000 2.563 96 M HA 0.059 4.543 4.480 0.006 0.000 0.231 96 M C 0.973 177.272 176.300 -0.003 0.000 1.136 96 M CA 0.230 55.528 55.300 -0.004 0.000 1.026 96 M CB -0.357 32.241 32.600 -0.003 0.000 1.597 96 M HN 0.385 nan 8.290 nan 0.000 0.495 97 L N -1.479 119.743 121.223 -0.002 0.000 2.803 97 L HA 0.134 4.478 4.340 0.006 0.000 0.246 97 L C 1.920 178.789 176.870 -0.002 0.000 1.100 97 L CA 0.753 55.592 54.840 -0.002 0.000 0.919 97 L CB 0.057 42.116 42.059 -0.000 0.000 1.285 97 L HN 0.121 nan 8.230 nan 0.000 0.522 98 T N -1.634 112.919 114.554 -0.002 0.000 3.010 98 T HA 0.258 4.612 4.350 0.006 0.000 0.252 98 T C 1.594 176.292 174.700 -0.003 0.000 1.047 98 T CA 0.837 62.935 62.100 -0.002 0.000 1.140 98 T CB 0.192 69.058 68.868 -0.002 0.000 0.885 98 T HN 0.336 nan 8.240 nan 0.000 0.464 99 G N 1.354 110.151 108.800 -0.004 0.000 2.253 99 G HA2 -0.249 3.715 3.960 0.006 0.000 0.251 99 G HA3 -0.249 3.715 3.960 0.006 0.000 0.251 99 G C 0.265 175.162 174.900 -0.005 0.000 0.998 99 G CA 0.046 45.143 45.100 -0.005 0.000 0.621 99 G HN 0.592 nan 8.290 nan 0.000 0.524 100 I N 1.897 122.464 120.570 -0.004 0.000 2.710 100 I HA 0.294 4.468 4.170 0.006 0.000 0.286 100 I C 0.357 176.472 176.117 -0.004 0.000 1.181 100 I CA 0.364 61.662 61.300 -0.003 0.000 1.430 100 I CB 0.370 38.368 38.000 -0.003 0.000 1.367 100 I HN 0.251 nan 8.210 nan 0.000 0.577 101 E N 7.483 127.681 120.200 -0.004 0.000 2.212 101 E HA 0.498 4.852 4.350 0.006 0.000 0.268 101 E C -1.145 175.454 176.600 -0.001 0.000 0.902 101 E CA -0.958 55.440 56.400 -0.004 0.000 0.779 101 E CB 1.988 31.684 29.700 -0.006 0.000 1.172 101 E HN 0.461 nan 8.360 nan 0.000 0.409 102 K N 1.606 122.007 120.400 0.001 0.000 2.477 102 K HA 0.380 4.704 4.320 0.006 0.000 0.255 102 K C -1.264 175.341 176.600 0.008 0.000 0.952 102 K CA -1.105 55.184 56.287 0.004 0.000 0.826 102 K CB 2.011 34.515 32.500 0.006 0.000 1.331 102 K HN 0.185 nan 8.250 nan 0.000 0.437 103 L N 2.920 124.147 121.223 0.007 0.000 2.290 103 L HA 0.137 4.481 4.340 0.006 0.000 0.284 103 L C 0.404 177.287 176.870 0.021 0.000 1.078 103 L CA 0.385 55.229 54.840 0.006 0.000 0.815 103 L CB 1.360 43.416 42.059 -0.004 0.000 1.162 103 L HN 0.597 nan 8.230 nan 0.000 0.435 104 V N 2.029 121.963 119.914 0.032 0.000 2.672 104 V HA 0.302 4.426 4.120 0.006 0.000 0.242 104 V C 0.666 176.784 176.094 0.040 0.000 1.059 104 V CA 0.497 62.843 62.300 0.077 0.000 1.081 104 V CB 0.066 31.965 31.823 0.127 0.000 0.752 104 V HN 0.771 nan 8.190 nan 0.000 0.472 105 S N -0.969 114.717 115.700 -0.023 0.000 2.535 105 S HA 0.611 5.084 4.470 0.006 0.000 0.272 105 S C -1.144 173.378 174.600 -0.131 0.000 1.149 105 S CA -0.320 57.808 58.200 -0.121 0.000 0.888 105 S CB 2.508 65.582 63.200 -0.210 0.000 1.110 105 S HN -0.025 nan 8.310 nan 0.000 0.463 106 V N 2.558 122.373 119.914 -0.165 0.000 2.357 106 V HA 0.891 5.015 4.120 0.006 0.000 0.284 106 V C -0.047 175.874 176.094 -0.288 0.000 1.018 106 V CA -0.193 61.974 62.300 -0.221 0.000 0.841 106 V CB 0.938 32.654 31.823 -0.178 0.000 0.991 106 V HN 1.011 nan 8.190 nan 0.000 0.437 107 A N 4.915 127.504 122.820 -0.385 0.000 2.515 107 A HA 0.939 5.263 4.320 0.006 0.000 0.298 107 A C -1.577 175.737 177.584 -0.450 0.000 1.059 107 A CA -0.408 51.433 52.037 -0.325 0.000 0.698 107 A CB 1.524 20.413 19.000 -0.186 0.000 1.289 107 A HN 0.526 nan 8.150 nan 0.000 0.404 108 F N 0.522 120.469 119.950 -0.005 0.000 2.508 108 F HA 0.805 5.336 4.527 0.006 0.000 0.325 108 F C 0.711 176.521 175.800 0.016 0.000 1.090 108 F CA -0.275 57.734 58.000 0.015 0.000 0.945 108 F CB 2.580 41.585 39.000 0.008 0.000 1.156 108 F HN 0.535 nan 8.300 nan 0.000 0.463 109 S N 0.296 116.165 115.700 0.283 0.000 2.588 109 S HA 0.779 5.253 4.470 0.006 0.000 0.275 109 S C -1.244 173.471 174.600 0.191 0.000 1.130 109 S CA -0.467 57.838 58.200 0.175 0.000 0.855 109 S CB 1.638 64.969 63.200 0.217 0.000 1.116 109 S HN 0.558 nan 8.310 nan 0.000 0.472 110 T N 3.135 117.722 114.554 0.054 0.000 2.809 110 T HA 0.570 4.923 4.350 0.006 0.000 0.284 110 T C -1.335 173.345 174.700 -0.033 0.000 0.992 110 T CA -0.129 62.013 62.100 0.071 0.000 0.957 110 T CB 0.251 69.112 68.868 -0.011 0.000 0.942 110 T HN 0.393 nan 8.240 nan 0.000 0.439 111 F N 1.753 121.744 119.950 0.067 0.000 2.480 111 F HA 0.626 5.158 4.527 0.007 0.000 0.329 111 F C 0.079 175.916 175.800 0.061 0.000 1.091 111 F CA -0.921 57.115 58.000 0.060 0.000 0.972 111 F CB 1.626 40.665 39.000 0.064 0.000 1.150 111 F HN 0.193 nan 8.300 nan 0.000 0.467 112 V N 3.125 123.152 119.914 0.187 0.000 2.483 112 V HA 0.646 4.769 4.120 0.006 0.000 0.295 112 V C 0.040 176.220 176.094 0.143 0.000 1.035 112 V CA -0.972 61.408 62.300 0.134 0.000 0.896 112 V CB 1.530 33.388 31.823 0.059 0.000 0.986 112 V HN 0.882 nan 8.190 nan 0.000 0.447 113 A N 4.298 127.191 122.820 0.121 0.000 2.425 113 A HA 0.605 4.929 4.320 0.006 0.000 0.249 113 A C 0.036 177.645 177.584 0.040 0.000 1.084 113 A CA -0.166 51.925 52.037 0.089 0.000 0.781 113 A CB 0.208 19.260 19.000 0.086 0.000 1.019 113 A HN 0.751 nan 8.150 nan 0.000 0.490 114 K N 2.583 122.988 120.400 0.009 0.000 2.646 114 K HA 0.443 4.766 4.320 0.006 0.000 0.210 114 K C -2.839 173.705 176.600 -0.094 0.000 1.020 114 K CA -1.456 54.805 56.287 -0.044 0.000 1.040 114 K CB 0.860 33.324 32.500 -0.060 0.000 1.253 114 K HN 0.475 nan 8.250 nan 0.000 0.532 115 P HA 0.086 nan 4.420 nan 0.000 0.272 115 P C -0.648 176.578 177.300 -0.123 0.000 1.230 115 P CA -0.707 62.340 63.100 -0.089 0.000 0.788 115 P CB 0.825 32.483 31.700 -0.069 0.000 0.949 122 H N 3.678 122.759 119.070 0.019 0.000 2.710 122 H HA 0.779 5.338 4.556 0.006 0.000 0.361 122 H C -1.263 174.084 175.328 0.031 0.000 1.175 122 H CA -0.879 55.187 56.048 0.030 0.000 1.206 122 H CB 2.255 32.033 29.762 0.027 0.000 1.750 122 H HN 0.438 nan 8.280 nan 0.000 0.553 123 L N 1.539 122.881 121.223 0.199 0.000 2.322 123 L HA 0.278 4.621 4.340 0.006 0.000 0.281 123 L C 0.305 177.247 176.870 0.120 0.000 1.014 123 L CA -0.750 54.174 54.840 0.140 0.000 0.815 123 L CB 1.218 43.393 42.059 0.194 0.000 1.247 123 L HN 0.503 nan 8.230 nan 0.000 0.421 124 K N 2.210 122.643 120.400 0.055 0.000 2.258 124 K HA 0.487 4.811 4.320 0.006 0.000 0.264 124 K C -2.505 174.188 176.600 0.155 0.000 1.007 124 K CA -1.560 54.754 56.287 0.044 0.000 0.941 124 K CB -0.231 32.242 32.500 -0.044 0.000 0.966 124 K HN 0.188 nan 8.250 nan 0.000 0.480 125 P HA -0.020 nan 4.420 nan 0.000 0.272 125 P C -0.436 176.974 177.300 0.184 0.000 1.240 125 P CA -0.670 62.496 63.100 0.110 0.000 0.791 125 P CB 0.600 32.322 31.700 0.036 0.000 0.978 126 V N 1.138 121.148 119.914 0.160 0.000 2.953 126 V HA 0.124 4.247 4.120 0.006 0.000 0.304 126 V C 0.105 176.220 176.094 0.035 0.000 1.073 126 V CA -0.005 62.405 62.300 0.183 0.000 1.064 126 V CB 0.774 32.627 31.823 0.049 0.000 1.047 126 V HN 0.542 nan 8.190 nan 0.000 0.478 127 T N 6.959 121.531 114.554 0.031 0.000 2.743 127 T HA 0.318 4.672 4.350 0.006 0.000 0.290 127 T C -0.304 174.376 174.700 -0.034 0.000 0.908 127 T CA -0.067 62.027 62.100 -0.010 0.000 1.092 127 T CB -0.196 68.673 68.868 0.001 0.000 0.882 127 T HN 0.305 nan 8.240 nan 0.000 0.531 128 L N 4.513 125.688 121.223 -0.080 0.000 2.326 128 L HA 0.378 4.722 4.340 0.006 0.000 0.278 128 L C 0.608 177.469 176.870 -0.014 0.000 1.092 128 L CA 0.281 55.061 54.840 -0.100 0.000 0.810 128 L CB 1.033 42.919 42.059 -0.288 0.000 1.153 128 L HN 0.576 nan 8.230 nan 0.000 0.439 129 L N -0.500 120.734 121.223 0.019 0.000 2.658 129 L HA 0.288 4.631 4.340 0.006 0.000 0.222 129 L C 0.731 177.635 176.870 0.058 0.000 1.033 129 L CA 0.066 54.928 54.840 0.037 0.000 0.949 129 L CB -0.476 41.593 42.059 0.017 0.000 1.698 129 L HN 0.446 nan 8.230 nan 0.000 0.498 130 T N 0.207 114.794 114.554 0.056 0.000 2.868 130 T HA 0.126 4.480 4.350 0.006 0.000 0.292 130 T C 0.935 175.689 174.700 0.090 0.000 1.028 130 T CA -0.270 61.863 62.100 0.055 0.000 1.059 130 T CB 1.377 70.270 68.868 0.041 0.000 0.991 130 T HN 0.150 nan 8.240 nan 0.000 0.531 131 E N 0.640 120.874 120.200 0.055 0.000 2.077 131 E HA -0.205 4.149 4.350 0.006 0.000 0.193 131 E C 2.178 178.829 176.600 0.085 0.000 0.989 131 E CA 0.849 57.280 56.400 0.051 0.000 0.800 131 E CB -0.061 29.648 29.700 0.016 0.000 0.746 131 E HN 0.616 nan 8.360 nan 0.000 0.452 132 Q N 0.688 120.528 119.800 0.066 0.000 2.181 132 Q HA -0.234 4.110 4.340 0.006 0.000 0.205 132 Q C 1.182 177.230 176.000 0.080 0.000 0.980 132 Q CA 1.464 57.307 55.803 0.067 0.000 0.862 132 Q CB 0.046 28.813 28.738 0.050 0.000 0.905 132 Q HN 0.253 nan 8.270 nan 0.000 0.429 133 D N -0.432 120.015 120.400 0.078 0.000 2.092 133 D HA -0.181 4.463 4.640 0.006 0.000 0.193 133 D C 1.827 178.157 176.300 0.050 0.000 0.994 133 D CA 1.110 55.140 54.000 0.051 0.000 0.828 133 D CB -0.429 40.383 40.800 0.020 0.000 0.963 133 D HN 0.410 nan 8.370 nan 0.000 0.450 134 H N 0.041 119.118 119.070 0.012 0.000 2.387 134 H HA -0.064 4.495 4.556 0.006 0.000 0.299 134 H C 2.265 177.639 175.328 0.077 0.000 1.099 134 H CA 0.854 56.917 56.048 0.025 0.000 1.315 134 H CB 0.080 29.838 29.762 -0.007 0.000 1.380 134 H HN 0.009 nan 8.280 nan 0.000 0.513 135 V N 0.782 120.798 119.914 0.170 0.000 2.343 135 V HA -0.202 3.921 4.120 0.006 0.000 0.247 135 V C 2.305 178.448 176.094 0.083 0.000 1.051 135 V CA 1.845 64.212 62.300 0.111 0.000 1.036 135 V CB -0.318 31.555 31.823 0.083 0.000 0.654 135 V HN 0.278 nan 8.190 nan 0.000 0.451 136 E N -0.802 119.447 120.200 0.081 0.000 2.107 136 E HA -0.183 4.171 4.350 0.006 0.000 0.191 136 E C 2.244 178.854 176.600 0.017 0.000 0.982 136 E CA 0.838 57.269 56.400 0.051 0.000 0.809 136 E CB -0.314 29.433 29.700 0.079 0.000 0.756 136 E HN 0.678 nan 8.360 nan 0.000 0.459 137 H N 0.092 119.125 119.070 -0.062 0.000 2.421 137 H HA -0.055 4.505 4.556 0.006 0.000 0.298 137 H C 1.149 176.434 175.328 -0.071 0.000 1.087 137 H CA 1.442 57.423 56.048 -0.112 0.000 1.330 137 H CB 0.393 30.041 29.762 -0.191 0.000 1.388 137 H HN 0.120 nan 8.280 nan 0.000 0.526 138 N N 0.626 119.353 118.700 0.045 0.000 2.220 138 N HA -0.052 4.691 4.740 0.006 0.000 0.182 138 N C 2.304 177.793 175.510 -0.034 0.000 1.023 138 N CA 0.397 53.456 53.050 0.015 0.000 0.856 138 N CB -0.331 38.207 38.487 0.086 0.000 0.997 138 N HN 0.329 nan 8.380 nan 0.000 0.429 139 L N 0.849 122.054 121.223 -0.030 0.000 2.362 139 L HA 0.020 4.363 4.340 0.006 0.000 0.219 139 L C 2.175 178.978 176.870 -0.111 0.000 1.134 139 L CA 0.350 55.155 54.840 -0.057 0.000 0.807 139 L CB -0.366 41.666 42.059 -0.046 0.000 0.927 139 L HN 0.107 nan 8.230 nan 0.000 0.447 140 A N 0.298 123.043 122.820 -0.126 0.000 1.933 140 A HA -0.200 4.124 4.320 0.006 0.000 0.218 140 A C 2.558 180.143 177.584 0.000 0.000 1.175 140 A CA 1.679 53.652 52.037 -0.106 0.000 0.628 140 A CB -0.492 18.453 19.000 -0.092 0.000 0.814 140 A HN 0.407 nan 8.150 nan 0.000 0.444 141 A N -0.062 122.760 122.820 0.003 0.000 1.902 141 A HA -0.166 4.158 4.320 0.006 0.000 0.217 141 A C 1.935 179.498 177.584 -0.035 0.000 1.181 141 A CA 1.640 53.692 52.037 0.024 0.000 0.623 141 A CB -0.432 18.575 19.000 0.011 0.000 0.818 141 A HN 0.540 nan 8.150 nan 0.000 0.443 142 E N 0.037 120.209 120.200 -0.046 0.000 2.077 142 E HA -0.186 4.168 4.350 0.006 0.000 0.193 142 E C 2.192 178.749 176.600 -0.072 0.000 0.989 142 E CA 1.090 57.459 56.400 -0.051 0.000 0.800 142 E CB -0.394 29.280 29.700 -0.043 0.000 0.746 142 E HN 0.610 nan 8.360 nan 0.000 0.452 143 R N 0.579 121.017 120.500 -0.103 0.000 2.096 143 R HA -0.054 4.290 4.340 0.006 0.000 0.235 143 R C 2.530 178.758 176.300 -0.120 0.000 1.127 143 R CA 0.982 57.002 56.100 -0.132 0.000 0.968 143 R CB -0.260 29.892 30.300 -0.246 0.000 0.861 143 R HN 0.056 nan 8.270 nan 0.000 0.440 144 R N 1.382 121.802 120.500 -0.133 0.000 2.120 144 R HA -0.119 4.224 4.340 0.006 0.000 0.234 144 R C 1.788 177.994 176.300 -0.158 0.000 1.123 144 R CA 1.432 57.410 56.100 -0.203 0.000 0.975 144 R CB 0.091 30.157 30.300 -0.391 0.000 0.866 144 R HN 0.107 nan 8.270 nan 0.000 0.446 145 K N -0.376 119.956 120.400 -0.113 0.000 2.057 145 K HA -0.095 4.228 4.320 0.006 0.000 0.207 145 K C 1.953 178.521 176.600 -0.053 0.000 1.049 145 K CA 1.582 57.822 56.287 -0.078 0.000 0.931 145 K CB 0.048 32.514 32.500 -0.057 0.000 0.714 145 K HN 0.041 nan 8.250 nan 0.000 0.440 146 V N 1.085 120.973 119.914 -0.043 0.000 2.379 146 V HA -0.193 3.931 4.120 0.006 0.000 0.245 146 V C 2.049 178.153 176.094 0.017 0.000 1.044 146 V CA 1.508 63.804 62.300 -0.006 0.000 1.036 146 V CB -0.491 31.332 31.823 -0.000 0.000 0.664 146 V HN 0.243 nan 8.190 nan 0.000 0.453 147 R N -0.206 120.274 120.500 -0.034 0.000 2.170 147 R HA -0.109 4.235 4.340 0.006 0.000 0.242 147 R C 2.086 178.361 176.300 -0.041 0.000 1.145 147 R CA 1.331 57.395 56.100 -0.060 0.000 0.984 147 R CB -0.331 29.906 30.300 -0.106 0.000 0.869 147 R HN 0.437 nan 8.270 nan 0.000 0.455 148 L N -0.077 121.124 121.223 -0.037 0.000 2.477 148 L HA -0.022 4.322 4.340 0.006 0.000 0.220 148 L C 2.052 178.930 176.870 0.012 0.000 1.106 148 L CA 0.277 55.099 54.840 -0.030 0.000 0.851 148 L CB -0.068 41.953 42.059 -0.063 0.000 0.994 148 L HN 0.125 nan 8.230 nan 0.000 0.462 149 Q N -0.600 119.219 119.800 0.033 0.000 2.224 149 Q HA -0.084 4.260 4.340 0.006 0.000 0.203 149 Q C 0.624 176.644 176.000 0.034 0.000 0.970 149 Q CA 0.704 56.520 55.803 0.022 0.000 0.865 149 Q CB -0.262 28.477 28.738 0.001 0.000 0.922 149 Q HN 0.515 nan 8.270 nan 0.000 0.445 150 H N 1.849 120.903 119.070 -0.027 0.000 3.643 150 H HA 0.005 4.565 4.556 0.006 0.000 0.219 150 H C -0.420 174.902 175.328 -0.010 0.000 1.120 150 H CA 0.627 56.665 56.048 -0.016 0.000 1.448 150 H CB -0.336 29.421 29.762 -0.009 0.000 1.639 150 H HN 0.181 nan 8.280 nan 0.000 0.574 151 E N 3.236 123.442 120.200 0.009 0.000 2.432 151 E HA 0.044 4.398 4.350 0.006 0.000 0.272 151 E C -0.662 175.930 176.600 -0.014 0.000 0.937 151 E CA -0.796 55.611 56.400 0.011 0.000 0.812 151 E CB 1.035 30.739 29.700 0.007 0.000 1.377 151 E HN 0.612 nan 8.360 nan 0.000 0.399 181 T N -1.442 113.060 114.554 -0.087 0.000 2.861 181 T HA 0.662 5.015 4.350 0.006 0.000 0.287 181 T C 0.134 174.797 174.700 -0.062 0.000 1.003 181 T CA 0.110 62.172 62.100 -0.063 0.000 0.977 181 T CB 1.426 70.260 68.868 -0.057 0.000 0.996 181 T HN 1.394 nan 8.240 nan 0.000 0.448 182 S N 1.740 117.415 115.700 -0.043 0.000 2.516 182 S HA 0.454 4.927 4.470 0.006 0.000 0.282 182 S C 0.112 174.691 174.600 -0.035 0.000 1.286 182 S CA -0.839 57.339 58.200 -0.036 0.000 1.066 182 S CB 0.206 63.392 63.200 -0.023 0.000 0.884 182 S HN 0.724 nan 8.310 nan 0.000 0.491 183 V N 3.970 123.863 119.914 -0.036 0.000 2.370 183 V HA 0.433 4.557 4.120 0.006 0.000 0.283 183 V C 0.070 176.160 176.094 -0.006 0.000 1.023 183 V CA -0.583 61.698 62.300 -0.032 0.000 0.857 183 V CB 1.145 32.937 31.823 -0.051 0.000 0.985 183 V HN 0.952 nan 8.190 nan 0.000 0.443 184 Q N 2.598 122.399 119.800 0.002 0.000 2.312 184 Q HA 0.732 5.076 4.340 0.006 0.000 0.263 184 Q C -0.857 175.161 176.000 0.030 0.000 0.995 184 Q CA -0.192 55.628 55.803 0.028 0.000 0.853 184 Q CB 2.027 30.778 28.738 0.022 0.000 1.300 184 Q HN 0.798 nan 8.270 nan 0.000 0.448 185 S N 3.180 118.922 115.700 0.069 0.000 2.570 185 S HA 0.704 5.178 4.470 0.006 0.000 0.270 185 S C -1.783 172.887 174.600 0.116 0.000 1.149 185 S CA -0.683 57.544 58.200 0.046 0.000 0.837 185 S CB 1.411 64.596 63.200 -0.025 0.000 1.124 185 S HN 0.674 nan 8.310 nan 0.000 0.465 186 I N 1.779 122.365 120.570 0.026 0.000 2.769 186 I HA 0.780 4.954 4.170 0.006 0.000 0.298 186 I C -1.564 174.459 176.117 -0.156 0.000 1.128 186 I CA -0.371 60.926 61.300 -0.005 0.000 1.031 186 I CB 2.041 40.006 38.000 -0.057 0.000 1.235 186 I HN 0.684 nan 8.210 nan 0.000 0.423 187 E N 4.934 124.994 120.200 -0.234 0.000 2.314 187 E HA 0.472 4.826 4.350 0.006 0.000 0.272 187 E C -1.901 174.432 176.600 -0.445 0.000 0.884 187 E CA -0.601 55.480 56.400 -0.531 0.000 0.753 187 E CB 2.207 31.186 29.700 -1.203 0.000 1.213 187 E HN 0.521 nan 8.360 nan 0.000 0.432 188 L N 4.831 125.841 121.223 -0.356 0.000 2.265 188 L HA 0.454 4.798 4.340 0.006 0.000 0.289 188 L C -1.197 175.643 176.870 -0.050 0.000 1.033 188 L CA -0.728 53.995 54.840 -0.195 0.000 0.814 188 L CB 1.252 43.232 42.059 -0.131 0.000 1.203 188 L HN 0.412 nan 8.230 nan 0.000 0.423 189 V N 7.109 127.050 119.914 0.045 0.000 2.416 189 V HA 0.046 4.169 4.120 0.006 0.000 0.267 189 V C 0.712 176.990 176.094 0.306 0.000 1.007 189 V CA 0.158 62.624 62.300 0.276 0.000 1.102 189 V CB -0.843 31.112 31.823 0.221 0.000 1.035 189 V HN 0.612 nan 8.190 nan 0.000 0.473 190 L N 6.840 128.396 121.223 0.554 0.000 2.387 190 L HA 0.372 4.716 4.340 0.006 0.000 0.266 190 L C -1.092 175.861 176.870 0.138 0.000 1.059 190 L CA -1.912 53.092 54.840 0.274 0.000 0.801 190 L CB 0.779 42.965 42.059 0.212 0.000 1.223 190 L HN 0.290 nan 8.230 nan 0.000 0.456 191 P HA -0.174 nan 4.420 nan 0.000 0.218 191 P C -1.434 175.863 177.300 -0.005 0.000 1.154 191 P CA 1.589 64.700 63.100 0.019 0.000 0.872 191 P CB -0.888 30.821 31.700 0.014 0.000 0.790 192 P HA -0.115 nan 4.420 nan 0.000 0.234 192 P C 0.481 177.770 177.300 -0.018 0.000 1.167 192 P CA 1.385 64.428 63.100 -0.094 0.000 0.763 192 P CB -0.581 30.996 31.700 -0.205 0.000 0.835 193 H N -0.856 118.342 119.070 0.213 0.000 2.526 193 H HA 0.498 5.059 4.556 0.007 0.000 0.274 193 H C 0.795 176.175 175.328 0.086 0.000 0.999 193 H CA -0.258 55.931 56.048 0.233 0.000 1.157 193 H CB 0.289 30.193 29.762 0.237 0.000 1.407 193 H HN 0.149 nan 8.280 nan 0.000 0.568 194 A N 0.949 123.724 122.820 -0.076 0.000 2.527 194 A HA 0.374 4.697 4.320 0.006 0.000 0.293 194 A C -0.366 176.763 177.584 -0.758 0.000 1.117 194 A CA -1.091 50.573 52.037 -0.623 0.000 0.723 194 A CB 1.154 20.003 19.000 -0.252 0.000 1.313 194 A HN 0.366 nan 8.150 nan 0.000 0.411 195 N N 0.499 118.670 118.700 -0.882 0.000 2.255 195 N HA -0.032 4.711 4.740 0.006 0.000 0.253 195 N C 1.065 176.530 175.510 -0.075 0.000 1.313 195 N CA 0.653 53.550 53.050 -0.256 0.000 0.912 195 N CB -0.180 38.244 38.487 -0.106 0.000 1.145 195 N HN 0.848 nan 8.380 nan 0.000 0.511 196 H N -1.691 117.348 119.070 -0.051 0.000 2.495 196 H HA -0.042 4.518 4.556 0.006 0.000 0.287 196 H C 0.465 175.681 175.328 -0.186 0.000 1.033 196 H CA 1.316 57.291 56.048 -0.121 0.000 1.307 196 H CB -0.531 29.140 29.762 -0.151 0.000 1.401 196 H HN 0.732 nan 8.280 nan 0.000 0.555 197 H N -0.031 118.736 119.070 -0.505 0.000 2.551 197 H HA 0.155 4.715 4.556 0.006 0.000 0.266 197 H C 1.508 176.727 175.328 -0.182 0.000 0.977 197 H CA 0.861 56.698 56.048 -0.351 0.000 1.163 197 H CB 0.505 30.053 29.762 -0.357 0.000 1.381 197 H HN 0.689 nan 8.280 nan 0.000 0.581 198 G N 0.209 108.965 108.800 -0.075 0.000 2.201 198 G HA2 -0.263 3.701 3.960 0.006 0.000 0.212 198 G HA3 -0.263 3.701 3.960 0.006 0.000 0.212 198 G C -0.170 174.673 174.900 -0.096 0.000 0.994 198 G CA -0.326 44.735 45.100 -0.065 0.000 0.644 198 G HN 0.373 nan 8.290 nan 0.000 0.508 199 N N 1.895 120.512 118.700 -0.138 0.000 2.430 199 N HA 0.472 5.215 4.740 0.006 0.000 0.265 199 N C 0.358 175.697 175.510 -0.285 0.000 1.100 199 N CA 0.317 53.269 53.050 -0.163 0.000 0.961 199 N CB 0.736 39.142 38.487 -0.135 0.000 1.075 199 N HN 0.175 nan 8.380 nan 0.000 0.478 200 T N 2.932 117.373 114.554 -0.189 0.000 2.905 200 T HA -0.056 4.298 4.350 0.006 0.000 0.299 200 T C 0.197 174.764 174.700 -0.221 0.000 1.024 200 T CA 0.326 62.326 62.100 -0.167 0.000 1.151 200 T CB -0.186 68.680 68.868 -0.003 0.000 0.987 200 T HN 0.164 nan 8.240 nan 0.000 0.535 201 F N 1.921 121.866 119.950 -0.009 0.000 2.538 201 F HA 0.328 4.858 4.527 0.006 0.000 0.371 201 F C 1.756 177.478 175.800 -0.130 0.000 1.087 201 F CA -0.393 57.582 58.000 -0.042 0.000 1.250 201 F CB 0.074 39.071 39.000 -0.005 0.000 1.110 201 F HN 0.723 nan 8.300 nan 0.000 0.570 202 G N 2.210 110.971 108.800 -0.065 0.000 2.442 202 G HA2 -0.199 3.765 3.960 0.006 0.000 0.219 202 G HA3 -0.199 3.765 3.960 0.006 0.000 0.219 202 G C 1.788 176.737 174.900 0.080 0.000 1.141 202 G CA 0.785 45.663 45.100 -0.369 0.000 0.763 202 G HN 0.903 nan 8.290 nan 0.000 0.554 203 G N -0.174 108.708 108.800 0.138 0.000 2.422 203 G HA2 -0.145 3.819 3.960 0.006 0.000 0.218 203 G HA3 -0.145 3.819 3.960 0.006 0.000 0.218 203 G C 1.760 176.669 174.900 0.016 0.000 1.140 203 G CA 1.247 46.420 45.100 0.121 0.000 0.775 203 G HN 0.470 nan 8.290 nan 0.000 0.545 204 Q N 0.677 120.459 119.800 -0.029 0.000 2.079 204 Q HA 0.010 4.354 4.340 0.006 0.000 0.200 204 Q C 2.440 178.234 176.000 -0.343 0.000 0.974 204 Q CA 1.171 56.775 55.803 -0.330 0.000 0.840 204 Q CB -0.430 28.108 28.738 -0.334 0.000 0.898 204 Q HN 0.567 nan 8.270 nan 0.000 0.430 205 I N -0.367 120.237 120.570 0.056 0.000 2.208 205 I HA -0.301 3.872 4.170 0.006 0.000 0.245 205 I C 2.276 178.618 176.117 0.375 0.000 1.097 205 I CA 1.246 62.785 61.300 0.398 0.000 1.363 205 I CB -0.350 37.966 38.000 0.527 0.000 1.051 205 I HN 0.275 nan 8.210 nan 0.000 0.413 206 M N 0.233 120.010 119.600 0.296 0.000 2.229 206 M HA -0.117 4.366 4.480 0.006 0.000 0.264 206 M C 2.557 178.920 176.300 0.104 0.000 1.063 206 M CA 1.630 57.071 55.300 0.236 0.000 1.114 206 M CB -0.445 32.331 32.600 0.294 0.000 1.387 206 M HN 0.307 nan 8.290 nan 0.000 0.420 207 A N 0.027 122.845 122.820 -0.003 0.000 1.873 207 A HA -0.156 4.168 4.320 0.006 0.000 0.215 207 A C 1.778 179.333 177.584 -0.049 0.000 1.186 207 A CA 1.113 53.093 52.037 -0.095 0.000 0.616 207 A CB -0.894 17.961 19.000 -0.241 0.000 0.823 207 A HN 0.599 nan 8.150 nan 0.000 0.442 208 W N -0.541 120.685 121.300 -0.123 0.000 2.388 208 W HA -0.022 4.643 4.660 0.007 0.000 0.294 208 W C 2.364 178.565 176.519 -0.529 0.000 1.212 208 W CA 0.812 57.918 57.345 -0.399 0.000 1.271 208 W CB -0.967 28.153 29.460 -0.566 0.000 1.126 208 W HN 0.323 nan 8.180 nan 0.000 0.535 209 M N -0.023 119.582 119.600 0.009 0.000 2.080 209 M HA -0.227 4.257 4.480 0.006 0.000 0.260 209 M C 2.257 178.568 176.300 0.018 0.000 1.068 209 M CA 1.858 57.197 55.300 0.065 0.000 1.109 209 M CB -0.604 32.083 32.600 0.145 0.000 1.342 209 M HN -0.135 nan 8.290 nan 0.000 0.405 210 E N -0.368 119.852 120.200 0.034 0.000 2.077 210 E HA -0.179 4.175 4.350 0.006 0.000 0.193 210 E C 1.658 178.282 176.600 0.040 0.000 0.989 210 E CA 1.946 58.383 56.400 0.061 0.000 0.800 210 E CB -0.112 29.613 29.700 0.042 0.000 0.746 210 E HN 0.461 nan 8.360 nan 0.000 0.452 211 T N 0.943 115.492 114.554 -0.008 0.000 2.624 211 T HA -0.163 4.191 4.350 0.006 0.000 0.268 211 T C 2.025 176.696 174.700 -0.049 0.000 1.041 211 T CA 1.931 64.016 62.100 -0.025 0.000 1.159 211 T CB -0.345 68.501 68.868 -0.037 0.000 0.863 211 T HN 0.048 nan 8.240 nan 0.000 0.434 212 V N 1.392 121.253 119.914 -0.087 0.000 2.453 212 V HA -0.033 4.091 4.120 0.006 0.000 0.247 212 V C 2.853 178.909 176.094 -0.063 0.000 1.048 212 V CA 1.319 63.571 62.300 -0.082 0.000 1.049 212 V CB -1.188 30.581 31.823 -0.089 0.000 0.672 212 V HN 0.528 nan 8.190 nan 0.000 0.457 213 A N -0.037 122.765 122.820 -0.029 0.000 1.902 213 A HA -0.222 4.102 4.320 0.006 0.000 0.217 213 A C 2.405 179.874 177.584 -0.191 0.000 1.181 213 A CA 2.485 54.503 52.037 -0.031 0.000 0.623 213 A CB -0.993 18.079 19.000 0.119 0.000 0.818 213 A HN 0.467 nan 8.150 nan 0.000 0.443 214 T N 0.367 114.840 114.554 -0.135 0.000 2.759 214 T HA -0.118 4.236 4.350 0.006 0.000 0.269 214 T C 1.754 176.303 174.700 -0.250 0.000 1.042 214 T CA 1.597 63.541 62.100 -0.260 0.000 1.140 214 T CB -0.444 68.420 68.868 -0.006 0.000 0.864 214 T HN 0.446 nan 8.240 nan 0.000 0.455 215 I N 0.539 121.016 120.570 -0.156 0.000 2.179 215 I HA -0.167 4.007 4.170 0.006 0.000 0.242 215 I C 2.768 178.768 176.117 -0.195 0.000 1.088 215 I CA 0.931 62.144 61.300 -0.145 0.000 1.357 215 I CB -0.399 37.546 38.000 -0.093 0.000 1.051 215 I HN 0.190 nan 8.210 nan 0.000 0.409 216 S N 0.225 115.808 115.700 -0.195 0.000 2.368 216 S HA -0.181 4.293 4.470 0.006 0.000 0.225 216 S C 2.196 176.631 174.600 -0.274 0.000 1.030 216 S CA 1.431 59.510 58.200 -0.202 0.000 0.999 216 S CB -0.237 62.870 63.200 -0.156 0.000 0.844 216 S HN 0.493 nan 8.310 nan 0.000 0.459 217 A N 0.698 123.293 122.820 -0.376 0.000 1.877 217 A HA -0.052 4.272 4.320 0.006 0.000 0.216 217 A C 2.346 179.705 177.584 -0.374 0.000 1.186 217 A CA 2.095 53.860 52.037 -0.453 0.000 0.620 217 A CB -1.071 17.413 19.000 -0.859 0.000 0.822 217 A HN 0.541 nan 8.150 nan 0.000 0.443 218 S N -0.938 114.552 115.700 -0.351 0.000 2.419 218 S HA -0.134 4.340 4.470 0.006 0.000 0.233 218 S C 1.975 176.366 174.600 -0.347 0.000 1.016 218 S CA 1.345 59.347 58.200 -0.330 0.000 0.974 218 S CB -0.257 62.725 63.200 -0.362 0.000 0.786 218 S HN 0.602 nan 8.310 nan 0.000 0.492 219 R N 0.342 120.634 120.500 -0.347 0.000 2.193 219 R HA 0.121 4.465 4.340 0.006 0.000 0.213 219 R C 2.175 178.096 176.300 -0.632 0.000 1.055 219 R CA 0.343 56.207 56.100 -0.394 0.000 0.995 219 R CB -0.163 29.977 30.300 -0.265 0.000 0.893 219 R HN 0.374 nan 8.270 nan 0.000 0.459 220 L N 0.075 120.964 121.223 -0.557 0.000 2.007 220 L HA -0.148 4.196 4.340 0.006 0.000 0.205 220 L C 1.898 178.193 176.870 -0.957 0.000 1.073 220 L CA 1.702 56.160 54.840 -0.636 0.000 0.744 220 L CB -0.182 41.654 42.059 -0.371 0.000 0.898 220 L HN 0.310 nan 8.230 nan 0.000 0.435 221 C N -3.947 115.006 119.300 -0.579 0.000 2.974 221 C HA 0.290 4.754 4.460 0.006 0.000 0.282 221 C C 0.527 175.559 174.990 0.070 0.000 1.292 221 C CA -1.186 57.690 59.018 -0.237 0.000 1.710 221 C CB -1.460 26.228 27.740 -0.087 0.000 2.036 221 C HN 0.762 nan 8.230 nan 0.000 0.629 222 W N 0.666 121.914 121.300 -0.085 0.000 4.551 222 W HA -0.241 4.414 4.660 -0.008 0.000 0.343 222 W C 0.498 176.958 176.519 -0.097 0.000 1.269 222 W CA 0.862 58.155 57.345 -0.087 0.000 0.799 222 W CB -1.966 27.461 29.460 -0.055 0.000 2.352 222 W HN 0.789 nan 8.180 nan 0.000 1.462 223 A N -1.200 121.618 122.820 -0.003 0.000 2.681 223 A HA 0.858 5.182 4.320 0.006 0.000 0.278 223 A C -0.604 176.872 177.584 -0.180 0.000 1.272 223 A CA -0.531 51.497 52.037 -0.016 0.000 0.750 223 A CB 1.301 20.335 19.000 0.057 0.000 1.351 223 A HN 0.231 nan 8.150 nan 0.000 0.514 224 H N 0.675 119.768 119.070 0.037 0.000 2.587 224 H HA 0.526 5.088 4.556 0.009 0.000 0.325 224 H C -2.327 173.039 175.328 0.063 0.000 1.012 224 H CA -0.999 55.069 56.048 0.032 0.000 1.213 224 H CB 1.511 31.301 29.762 0.047 0.000 1.431 224 H HN 0.545 nan 8.280 nan 0.000 0.492 225 P HA 0.379 nan 4.420 nan 0.000 0.304 225 P C -0.945 176.525 177.300 0.283 0.000 1.310 225 P CA -0.737 62.431 63.100 0.114 0.000 0.796 225 P CB 1.446 33.134 31.700 -0.021 0.000 1.297 226 F N -1.884 118.203 119.950 0.229 0.000 2.588 226 F HA 0.614 5.146 4.527 0.009 0.000 0.314 226 F C -0.864 174.986 175.800 0.083 0.000 1.069 226 F CA -1.774 56.322 58.000 0.160 0.000 0.931 226 F CB 0.563 39.594 39.000 0.052 0.000 1.260 226 F HN 0.057 nan 8.300 nan 0.000 0.465 227 L N 3.547 124.771 121.223 0.001 0.000 2.360 227 L HA 0.331 4.675 4.340 0.006 0.000 0.276 227 L C 0.960 177.771 176.870 -0.099 0.000 1.121 227 L CA 0.361 54.910 54.840 -0.485 0.000 0.845 227 L CB 0.821 42.583 42.059 -0.495 0.000 1.143 227 L HN 0.951 nan 8.230 nan 0.000 0.452 228 K N 2.024 122.340 120.400 -0.140 0.000 2.078 228 K HA 0.136 4.460 4.320 0.006 0.000 0.203 228 K C 0.112 176.827 176.600 0.192 0.000 1.043 228 K CA 0.905 57.246 56.287 0.090 0.000 0.960 228 K CB 0.286 32.797 32.500 0.017 0.000 0.761 228 K HN 0.835 nan 8.250 nan 0.000 0.448 229 S N -1.040 114.714 115.700 0.090 0.000 2.596 229 S HA 0.481 4.955 4.470 0.006 0.000 0.270 229 S C -1.080 173.584 174.600 0.106 0.000 1.155 229 S CA -1.078 57.185 58.200 0.106 0.000 0.827 229 S CB 2.266 65.496 63.200 0.051 0.000 1.130 229 S HN -0.130 nan 8.310 nan 0.000 0.467 230 V N 2.004 121.983 119.914 0.109 0.000 2.376 230 V HA 0.470 4.594 4.120 0.006 0.000 0.287 230 V C -0.951 175.229 176.094 0.145 0.000 1.015 230 V CA -0.603 61.783 62.300 0.143 0.000 0.834 230 V CB 1.070 33.011 31.823 0.197 0.000 1.001 230 V HN 0.900 nan 8.190 nan 0.000 0.428 231 D N 3.010 123.514 120.400 0.174 0.000 2.313 231 D HA 0.331 4.975 4.640 0.006 0.000 0.247 231 D C 0.332 176.756 176.300 0.208 0.000 1.094 231 D CA -0.371 53.731 54.000 0.170 0.000 0.925 231 D CB 1.154 42.060 40.800 0.178 0.000 1.188 231 D HN 0.588 nan 8.370 nan 0.000 0.430 232 M N 3.022 122.669 119.600 0.079 0.000 2.409 232 M HA 0.110 4.594 4.480 0.006 0.000 0.376 232 M C -1.145 175.105 176.300 -0.083 0.000 1.631 232 M CA 0.506 55.737 55.300 -0.114 0.000 0.987 232 M CB -0.422 31.969 32.600 -0.348 0.000 2.090 232 M HN 0.366 nan 8.290 nan 0.000 0.474 233 F N 3.507 123.320 119.950 -0.228 0.000 2.675 233 F HA 0.772 5.304 4.527 0.009 0.000 0.324 233 F C -1.655 173.991 175.800 -0.256 0.000 1.106 233 F CA -1.318 56.555 58.000 -0.212 0.000 0.970 233 F CB 1.241 40.146 39.000 -0.159 0.000 1.385 233 F HN 0.473 nan 8.300 nan 0.000 0.489 234 K N 1.577 121.854 120.400 -0.205 0.000 2.443 234 K HA 0.458 4.782 4.320 0.006 0.000 0.252 234 K C -2.022 174.465 176.600 -0.188 0.000 0.933 234 K CA -0.634 55.474 56.287 -0.298 0.000 0.792 234 K CB 1.414 33.827 32.500 -0.144 0.000 1.185 234 K HN 0.649 nan 8.250 nan 0.000 0.425 235 F N 4.312 124.209 119.950 -0.088 0.000 2.494 235 F HA 0.181 4.712 4.527 0.007 0.000 0.369 235 F C 1.549 177.310 175.800 -0.065 0.000 1.098 235 F CA -0.018 57.970 58.000 -0.020 0.000 1.154 235 F CB 0.679 39.657 39.000 -0.036 0.000 1.103 235 F HN 0.506 nan 8.300 nan 0.000 0.549 236 R N 1.357 121.894 120.500 0.062 0.000 2.359 236 R HA 0.529 4.873 4.340 0.006 0.000 0.231 236 R C 0.342 176.642 176.300 -0.000 0.000 0.913 236 R CA -0.030 56.067 56.100 -0.005 0.000 1.075 236 R CB 0.288 30.545 30.300 -0.071 0.000 1.087 236 R HN 0.679 nan 8.270 nan 0.000 0.515 237 G N 1.387 110.204 108.800 0.028 0.000 2.616 237 G HA2 0.335 4.299 3.960 0.006 0.000 0.294 237 G HA3 0.335 4.299 3.960 0.006 0.000 0.294 237 G C -3.050 171.856 174.900 0.010 0.000 1.489 237 G CA -1.205 43.900 45.100 0.007 0.000 0.836 237 G HN -0.092 nan 8.290 nan 0.000 0.527 238 P HA 0.487 nan 4.420 nan 0.000 0.272 238 P C -0.339 176.949 177.300 -0.021 0.000 1.240 238 P CA -0.122 62.962 63.100 -0.028 0.000 0.791 238 P CB 1.705 33.386 31.700 -0.033 0.000 0.978 239 S N -1.076 114.605 115.700 -0.031 0.000 2.569 239 S HA 0.617 5.090 4.470 0.006 0.000 0.280 239 S C -1.066 173.522 174.600 -0.020 0.000 1.111 239 S CA -0.424 57.769 58.200 -0.012 0.000 0.887 239 S CB 1.562 64.773 63.200 0.018 0.000 1.095 239 S HN 0.705 nan 8.310 nan 0.000 0.476 240 T N 1.500 116.053 114.554 -0.002 0.000 2.896 240 T HA 0.576 4.930 4.350 0.006 0.000 0.297 240 T C -0.929 173.782 174.700 0.019 0.000 1.108 240 T CA -0.465 61.631 62.100 -0.006 0.000 1.004 240 T CB 1.116 69.979 68.868 -0.008 0.000 1.159 240 T HN 0.534 nan 8.240 nan 0.000 0.499 241 V N 3.367 123.291 119.914 0.017 0.000 2.720 241 V HA 0.390 4.514 4.120 0.006 0.000 0.307 241 V C 1.920 178.034 176.094 0.034 0.000 1.071 241 V CA 1.750 64.076 62.300 0.042 0.000 1.199 241 V CB 0.331 32.173 31.823 0.032 0.000 0.900 241 V HN 1.422 nan 8.190 nan 0.000 0.494 242 G N 3.470 112.294 108.800 0.039 0.000 2.234 242 G HA2 -0.191 3.773 3.960 0.006 0.000 0.235 242 G HA3 -0.191 3.773 3.960 0.006 0.000 0.235 242 G C 0.000 174.894 174.900 -0.011 0.000 0.997 242 G CA 0.055 45.163 45.100 0.014 0.000 0.623 242 G HN 0.678 nan 8.290 nan 0.000 0.514 243 D N 0.893 121.295 120.400 0.003 0.000 2.400 243 D HA 0.505 5.149 4.640 0.006 0.000 0.238 243 D C 0.926 177.174 176.300 -0.088 0.000 1.157 243 D CA 0.295 54.286 54.000 -0.015 0.000 0.889 243 D CB 0.453 41.263 40.800 0.016 0.000 1.199 243 D HN 0.326 nan 8.370 nan 0.000 0.436 244 R N 0.945 121.351 120.500 -0.157 0.000 2.338 244 R HA 0.495 4.839 4.340 0.006 0.000 0.317 244 R C -0.648 175.562 176.300 -0.150 0.000 0.968 244 R CA -0.443 55.470 56.100 -0.311 0.000 0.849 244 R CB 0.961 30.779 30.300 -0.803 0.000 1.128 244 R HN 0.248 nan 8.270 nan 0.000 0.448 245 L N 3.429 124.552 121.223 -0.166 0.000 2.280 245 L HA 0.477 4.821 4.340 0.006 0.000 0.287 245 L C -0.579 176.138 176.870 -0.255 0.000 1.023 245 L CA -1.131 53.587 54.840 -0.203 0.000 0.819 245 L CB 1.561 43.496 42.059 -0.206 0.000 1.212 245 L HN 0.299 nan 8.230 nan 0.000 0.420 246 V N 3.741 123.551 119.914 -0.173 0.000 2.432 246 V HA 0.357 4.481 4.120 0.006 0.000 0.275 246 V C -0.191 175.767 176.094 -0.226 0.000 1.043 246 V CA -0.254 62.014 62.300 -0.053 0.000 0.925 246 V CB 1.021 32.926 31.823 0.137 0.000 0.985 246 V HN 0.340 nan 8.190 nan 0.000 0.466 247 F N 2.261 122.220 119.950 0.015 0.000 2.450 247 F HA 0.693 5.222 4.527 0.004 0.000 0.332 247 F C 0.551 176.350 175.800 -0.002 0.000 1.093 247 F CA -0.589 57.417 58.000 0.011 0.000 1.003 247 F CB 2.152 41.150 39.000 -0.004 0.000 1.151 247 F HN 0.436 nan 8.300 nan 0.000 0.474 248 T N 0.665 115.305 114.554 0.143 0.000 3.050 248 T HA 0.755 5.109 4.350 0.006 0.000 0.310 248 T C -0.735 173.978 174.700 0.022 0.000 0.978 248 T CA -0.770 61.367 62.100 0.063 0.000 1.013 248 T CB 1.215 70.100 68.868 0.028 0.000 1.000 248 T HN 0.779 nan 8.240 nan 0.000 0.447 249 A N 4.106 126.930 122.820 0.007 0.000 2.317 249 A HA 0.939 5.263 4.320 0.006 0.000 0.327 249 A C -0.078 177.477 177.584 -0.048 0.000 1.178 249 A CA -1.034 50.983 52.037 -0.033 0.000 0.817 249 A CB 0.400 19.379 19.000 -0.035 0.000 1.189 249 A HN 1.075 nan 8.150 nan 0.000 0.489 250 I N -0.413 120.121 120.570 -0.059 0.000 2.828 250 I HA 0.670 4.844 4.170 0.006 0.000 0.302 250 I C -0.744 175.345 176.117 -0.046 0.000 1.101 250 I CA -1.306 59.964 61.300 -0.050 0.000 1.031 250 I CB 2.070 40.051 38.000 -0.031 0.000 1.231 250 I HN 0.222 nan 8.210 nan 0.000 0.427 251 V N 3.844 123.727 119.914 -0.051 0.000 2.479 251 V HA 0.067 4.191 4.120 0.006 0.000 0.281 251 V C 0.692 176.787 176.094 0.002 0.000 1.031 251 V CA 0.230 62.506 62.300 -0.041 0.000 1.038 251 V CB 0.419 32.197 31.823 -0.076 0.000 0.981 251 V HN 0.883 nan 8.190 nan 0.000 0.478 252 N N 3.256 121.982 118.700 0.044 0.000 2.454 252 N HA 0.040 4.783 4.740 0.006 0.000 0.177 252 N C 0.405 175.953 175.510 0.062 0.000 1.049 252 N CA 0.366 53.468 53.050 0.088 0.000 0.887 252 N CB 0.325 38.932 38.487 0.201 0.000 1.095 252 N HN 0.911 nan 8.380 nan 0.000 0.446 259 V N 5.233 125.166 119.914 0.031 0.000 2.823 259 V HA 0.721 4.844 4.120 0.006 0.000 0.312 259 V C -0.549 175.607 176.094 0.103 0.000 1.072 259 V CA -0.099 62.224 62.300 0.039 0.000 0.937 259 V CB 1.977 33.791 31.823 -0.016 0.000 1.013 259 V HN 0.876 nan 8.190 nan 0.000 0.430 260 E N 3.919 124.178 120.200 0.098 0.000 2.155 260 E HA 0.534 4.888 4.350 0.006 0.000 0.264 260 E C -1.614 175.072 176.600 0.144 0.000 0.886 260 E CA -0.511 55.982 56.400 0.155 0.000 0.752 260 E CB 1.947 31.746 29.700 0.165 0.000 1.133 260 E HN 0.573 nan 8.360 nan 0.000 0.414 261 V N 3.268 123.275 119.914 0.155 0.000 2.370 261 V HA 0.461 4.585 4.120 0.006 0.000 0.279 261 V C 0.621 176.694 176.094 -0.035 0.000 1.029 261 V CA -0.689 61.645 62.300 0.058 0.000 0.870 261 V CB 1.464 33.318 31.823 0.052 0.000 0.984 261 V HN 0.729 nan 8.190 nan 0.000 0.451 262 G N 3.901 112.602 108.800 -0.165 0.000 2.319 262 G HA2 0.565 4.529 3.960 0.006 0.000 0.308 262 G HA3 0.565 4.529 3.960 0.006 0.000 0.308 262 G C -0.697 173.991 174.900 -0.353 0.000 1.117 262 G CA -0.310 44.454 45.100 -0.560 0.000 0.903 262 G HN 0.602 nan 8.290 nan 0.000 0.436 263 V N 2.641 122.337 119.914 -0.363 0.000 2.459 263 V HA 0.548 4.672 4.120 0.006 0.000 0.295 263 V C 0.268 176.270 176.094 -0.153 0.000 1.029 263 V CA -1.095 61.107 62.300 -0.163 0.000 0.874 263 V CB 1.576 33.365 31.823 -0.056 0.000 0.985 263 V HN 0.784 nan 8.190 nan 0.000 0.438 264 R N 2.953 123.419 120.500 -0.058 0.000 2.338 264 R HA 0.731 5.074 4.340 0.006 0.000 0.317 264 R C -1.580 174.704 176.300 -0.028 0.000 0.968 264 R CA -0.429 55.655 56.100 -0.027 0.000 0.849 264 R CB 1.794 32.069 30.300 -0.041 0.000 1.128 264 R HN 0.620 nan 8.270 nan 0.000 0.448 265 V N 3.941 123.839 119.914 -0.026 0.000 2.350 265 V HA 0.354 4.478 4.120 0.006 0.000 0.285 265 V C -0.305 175.767 176.094 -0.036 0.000 1.014 265 V CA -0.667 61.520 62.300 -0.187 0.000 0.831 265 V CB 1.307 33.013 31.823 -0.195 0.000 1.000 265 V HN 0.790 nan 8.190 nan 0.000 0.433 266 E N 2.788 122.944 120.200 -0.073 0.000 2.187 266 E HA 0.771 5.125 4.350 0.006 0.000 0.268 266 E C -0.665 175.921 176.600 -0.022 0.000 0.896 266 E CA -0.616 55.784 56.400 0.001 0.000 0.766 266 E CB 2.115 31.872 29.700 0.095 0.000 1.142 266 E HN 0.844 nan 8.360 nan 0.000 0.408 267 A N 3.701 126.428 122.820 -0.155 0.000 2.337 267 A HA 0.734 5.058 4.320 0.006 0.000 0.329 267 A C -1.397 176.011 177.584 -0.293 0.000 1.146 267 A CA -0.452 51.523 52.037 -0.102 0.000 0.800 267 A CB 0.467 19.427 19.000 -0.066 0.000 1.220 267 A HN 0.526 nan 8.150 nan 0.000 0.472 268 F N 0.951 120.894 119.950 -0.013 0.000 2.557 268 F HA 0.297 4.827 4.527 0.005 0.000 0.316 268 F C 0.184 175.990 175.800 0.011 0.000 1.141 268 F CA -0.564 57.469 58.000 0.056 0.000 0.922 268 F CB 1.891 41.003 39.000 0.187 0.000 1.194 268 F HN 0.552 nan 8.300 nan 0.000 0.443 269 D N 0.519 121.038 120.400 0.199 0.000 2.352 269 D HA -0.072 4.571 4.640 0.006 0.000 0.238 269 D C 1.027 177.443 176.300 0.194 0.000 1.286 269 D CA 0.079 54.165 54.000 0.144 0.000 0.923 269 D CB 1.072 41.944 40.800 0.119 0.000 1.146 269 D HN 0.731 nan 8.370 nan 0.000 0.471 270 C N 0.272 119.650 119.300 0.131 0.000 2.450 270 C HA -0.081 4.383 4.460 0.006 0.000 0.279 270 C C 2.376 177.491 174.990 0.208 0.000 1.335 270 C CA 0.660 59.773 59.018 0.158 0.000 1.749 270 C CB -0.799 26.997 27.740 0.094 0.000 1.963 270 C HN 0.493 nan 8.230 nan 0.000 0.501 271 Q N 0.149 120.044 119.800 0.158 0.000 2.020 271 Q HA -0.177 4.167 4.340 0.006 0.000 0.198 271 Q C 2.084 178.192 176.000 0.179 0.000 0.974 271 Q CA 1.605 57.490 55.803 0.138 0.000 0.829 271 Q CB -0.294 28.500 28.738 0.093 0.000 0.894 271 Q HN 0.716 nan 8.270 nan 0.000 0.433 272 E N 0.276 120.606 120.200 0.216 0.000 2.160 272 E HA -0.207 4.146 4.350 0.006 0.000 0.195 272 E C 1.578 178.461 176.600 0.472 0.000 0.991 272 E CA 0.800 57.367 56.400 0.279 0.000 0.810 272 E CB -0.226 29.615 29.700 0.235 0.000 0.742 272 E HN 0.473 nan 8.360 nan 0.000 0.466 273 W N 0.969 122.408 121.300 0.231 0.000 2.338 273 W HA -0.235 4.428 4.660 0.005 0.000 0.304 273 W C 2.234 178.760 176.519 0.012 0.000 1.212 273 W CA 1.292 58.687 57.345 0.083 0.000 1.264 273 W CB -0.006 29.456 29.460 0.003 0.000 1.142 273 W HN 0.115 nan 8.180 nan 0.000 0.512 274 A N 0.301 123.177 122.820 0.094 0.000 1.930 274 A HA -0.199 4.125 4.320 0.006 0.000 0.217 274 A C 1.689 179.246 177.584 -0.045 0.000 1.175 274 A CA 1.642 53.652 52.037 -0.045 0.000 0.627 274 A CB -0.781 18.233 19.000 0.024 0.000 0.815 274 A HN 0.429 nan 8.150 nan 0.000 0.443 275 E N -1.544 118.679 120.200 0.039 0.000 2.489 275 E HA 0.225 4.579 4.350 0.006 0.000 0.193 275 E C 1.217 177.848 176.600 0.052 0.000 1.057 275 E CA 0.249 56.670 56.400 0.036 0.000 0.866 275 E CB -0.061 29.673 29.700 0.057 0.000 0.916 275 E HN 0.712 nan 8.360 nan 0.000 0.500 276 G N 2.722 111.572 108.800 0.082 0.000 2.196 276 G HA2 -0.370 3.593 3.960 0.006 0.000 0.268 276 G HA3 -0.370 3.593 3.960 0.006 0.000 0.268 276 G C 0.321 175.400 174.900 0.299 0.000 0.975 276 G CA 0.846 46.030 45.100 0.141 0.000 0.648 276 G HN 0.305 nan 8.290 nan 0.000 0.538 277 R N 0.428 121.055 120.500 0.213 0.000 2.391 277 R HA 0.648 4.991 4.340 0.006 0.000 0.310 277 R C 0.768 177.060 176.300 -0.015 0.000 1.174 277 R CA -0.081 56.079 56.100 0.100 0.000 1.118 277 R CB 0.683 31.011 30.300 0.047 0.000 1.134 277 R HN 0.447 nan 8.270 nan 0.000 0.524 278 G N 1.989 110.611 108.800 -0.297 0.000 2.568 278 G HA2 0.561 4.525 3.960 0.006 0.000 0.293 278 G HA3 0.561 4.525 3.960 0.006 0.000 0.293 278 G C -0.748 173.889 174.900 -0.439 0.000 1.347 278 G CA -1.333 43.265 45.100 -0.837 0.000 1.039 278 G HN 0.514 nan 8.290 nan 0.000 0.523 279 R N -0.657 119.592 120.500 -0.419 0.000 2.534 279 R HA 0.287 4.631 4.340 0.006 0.000 0.301 279 R C -0.895 175.357 176.300 -0.079 0.000 0.961 279 R CA -0.766 55.232 56.100 -0.170 0.000 0.871 279 R CB 2.064 32.292 30.300 -0.120 0.000 1.170 279 R HN 0.710 nan 8.270 nan 0.000 0.446 280 H N 4.991 123.995 119.070 -0.110 0.000 2.934 280 H HA 0.093 4.654 4.556 0.008 0.000 0.273 280 H C 0.599 175.912 175.328 -0.025 0.000 1.121 280 H CA -0.526 55.481 56.048 -0.068 0.000 1.451 280 H CB 0.772 30.511 29.762 -0.040 0.000 1.469 280 H HN 0.536 nan 8.280 nan 0.000 0.476 281 I N 3.947 124.492 120.570 -0.041 0.000 2.235 281 I HA -0.120 4.053 4.170 0.006 0.000 0.241 281 I C 1.015 177.031 176.117 -0.169 0.000 1.085 281 I CA 1.050 62.320 61.300 -0.049 0.000 1.378 281 I CB -0.664 37.381 38.000 0.076 0.000 1.076 281 I HN 0.707 nan 8.210 nan 0.000 0.415 282 N N -0.544 118.020 118.700 -0.227 0.000 3.043 282 N HA 0.136 4.880 4.740 0.006 0.000 0.243 282 N C -1.458 174.025 175.510 -0.046 0.000 1.347 282 N CA -0.407 52.514 53.050 -0.214 0.000 0.896 282 N CB 2.018 40.449 38.487 -0.094 0.000 1.501 282 N HN -0.158 nan 8.380 nan 0.000 0.504 283 S N -0.234 115.459 115.700 -0.012 0.000 2.568 283 S HA 0.941 5.415 4.470 0.006 0.000 0.302 283 S C -0.851 173.604 174.600 -0.243 0.000 1.082 283 S CA -0.568 57.604 58.200 -0.046 0.000 1.009 283 S CB 1.598 64.862 63.200 0.108 0.000 1.069 283 S HN 0.898 nan 8.310 nan 0.000 0.500 284 A N 1.569 124.115 122.820 -0.457 0.000 2.572 284 A HA 0.840 5.164 4.320 0.006 0.000 0.295 284 A C -1.852 175.412 177.584 -0.534 0.000 1.072 284 A CA -0.658 51.077 52.037 -0.505 0.000 0.691 284 A CB 0.894 19.387 19.000 -0.845 0.000 1.291 284 A HN 0.645 nan 8.150 nan 0.000 0.404 285 F N 1.073 120.977 119.950 -0.077 0.000 2.460 285 F HA 0.602 5.131 4.527 0.004 0.000 0.341 285 F C -0.329 175.481 175.800 0.017 0.000 1.130 285 F CA -0.322 57.677 58.000 -0.002 0.000 0.962 285 F CB 1.844 40.862 39.000 0.030 0.000 1.171 285 F HN 0.344 nan 8.300 nan 0.000 0.436 286 L N 5.009 126.322 121.223 0.150 0.000 2.341 286 L HA 0.638 4.982 4.340 0.006 0.000 0.278 286 L C -0.599 176.357 176.870 0.144 0.000 1.005 286 L CA -0.660 54.246 54.840 0.110 0.000 0.818 286 L CB 2.073 44.197 42.059 0.108 0.000 1.259 286 L HN 0.490 nan 8.230 nan 0.000 0.418 287 I N 2.064 122.641 120.570 0.013 0.000 2.441 287 I HA 0.454 4.627 4.170 0.006 0.000 0.295 287 I C -1.036 175.000 176.117 -0.135 0.000 0.994 287 I CA -0.665 60.661 61.300 0.044 0.000 1.144 287 I CB 1.501 39.527 38.000 0.044 0.000 1.314 287 I HN 0.385 nan 8.210 nan 0.000 0.445 288 Y N 3.205 123.474 120.300 -0.051 0.000 2.602 288 Y HA 0.482 5.038 4.550 0.009 0.000 0.342 288 Y C -0.306 175.452 175.900 -0.236 0.000 1.029 288 Y CA -0.811 57.201 58.100 -0.146 0.000 1.080 288 Y CB 1.971 40.346 38.460 -0.141 0.000 1.284 288 Y HN 0.511 nan 8.280 nan 0.000 0.485 289 N N 0.070 118.573 118.700 -0.328 0.000 2.312 289 N HA 0.856 5.599 4.740 0.006 0.000 0.296 289 N C -1.452 173.731 175.510 -0.545 0.000 1.193 289 N CA -0.863 51.920 53.050 -0.444 0.000 0.773 289 N CB 2.313 40.472 38.487 -0.547 0.000 1.435 289 N HN 0.698 nan 8.380 nan 0.000 0.484 290 A N 0.000 122.676 122.820 -0.241 0.000 2.254 290 A HA 0.000 4.324 4.320 0.006 0.000 0.244 290 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 290 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486