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 3ga9_1_L DATA FIRST_RESID 46 DATA SEQUENCE KGTYGVSASH PLAVEEGXKV LKNGGSAVDA AIVVSYVLGV VELHASGIGG DATA SEQUENCE GGGXLIISKD KETFIDYRET TPYFTGNQKP HIGVPGFVAG XEYIHDNYGS DATA SEQUENCE LPXGELLQPA INYAEKGFKV DDSLTXRLDL AKPRIYSDKL SIFYPNGEPI DATA SEQUENCE ETGETLIQTD LARTLKKIQK EGAKGFYEGG VARAISKTAK ISLEDIKGYK DATA SEQUENCE VEVRKPVKGN YXGYDVYTAP PPFSGVTLLQ XLKLAEKKEV YKDVDHTATY DATA SEQUENCE XSKXEEISRI AYQDRKKNLG XXXXXXXDPN KXVSDKYIST XK 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.630 176.600 0.050 0.000 0.988 46 K CA 0.000 56.341 56.287 0.090 0.000 0.838 46 K CB 0.000 32.544 32.500 0.074 0.000 1.064 47 G N 0.811 109.641 108.800 0.050 0.000 3.409 47 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.686 47 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.686 47 G C -0.582 174.355 174.900 0.061 0.000 1.017 47 G CA -0.373 44.782 45.100 0.091 0.000 0.854 47 G HN 0.695 nan 8.290 nan 0.000 0.508 48 T N 1.469 116.043 114.554 0.033 0.000 2.895 48 T HA 0.922 5.272 4.350 -0.001 0.000 0.283 48 T C -0.271 174.435 174.700 0.010 0.000 1.014 48 T CA 0.254 62.303 62.100 -0.085 0.000 1.037 48 T CB 1.087 69.919 68.868 -0.059 0.000 1.006 48 T HN 1.826 nan 8.240 nan 0.000 0.468 49 Y N -0.127 120.182 120.300 0.015 0.000 2.662 49 Y HA 0.687 5.236 4.550 -0.001 0.000 0.334 49 Y C -0.609 175.302 175.900 0.018 0.000 1.185 49 Y CA -1.158 56.951 58.100 0.016 0.000 1.074 49 Y CB 0.692 39.161 38.460 0.015 0.000 1.330 49 Y HN 0.933 nan 8.280 nan 0.000 0.458 50 G N 0.316 109.270 108.800 0.258 0.000 2.646 50 G HA2 0.598 4.558 3.960 -0.001 0.000 0.291 50 G HA3 0.598 4.558 3.960 -0.001 0.000 0.291 50 G C -2.467 172.518 174.900 0.142 0.000 1.445 50 G CA -1.010 44.191 45.100 0.169 0.000 0.814 50 G HN 0.862 nan 8.290 nan 0.000 0.495 51 V N 0.184 120.164 119.914 0.110 0.000 2.638 51 V HA 0.745 4.865 4.120 -0.001 0.000 0.306 51 V C -0.199 175.933 176.094 0.063 0.000 1.052 51 V CA -0.831 61.518 62.300 0.082 0.000 0.885 51 V CB 1.693 33.565 31.823 0.083 0.000 0.999 51 V HN 0.868 nan 8.190 nan 0.000 0.424 52 S N 2.959 118.691 115.700 0.053 0.000 2.519 52 S HA 0.931 5.401 4.470 -0.001 0.000 0.309 52 S C -0.448 174.179 174.600 0.045 0.000 1.100 52 S CA 0.347 58.574 58.200 0.045 0.000 1.059 52 S CB 1.299 64.522 63.200 0.039 0.000 1.008 52 S HN 1.481 nan 8.310 nan 0.000 0.478 53 A N 2.646 125.493 122.820 0.045 0.000 2.586 53 A HA 0.695 5.015 4.320 -0.001 0.000 0.290 53 A C 0.171 177.785 177.584 0.049 0.000 1.086 53 A CA -0.444 51.622 52.037 0.048 0.000 0.665 53 A CB 0.790 19.822 19.000 0.052 0.000 1.279 53 A HN 0.724 nan 8.150 nan 0.000 0.423 54 S N -0.081 115.651 115.700 0.054 0.000 2.671 54 S HA 0.165 4.635 4.470 -0.001 0.000 0.220 54 S C 0.144 174.795 174.600 0.086 0.000 0.951 54 S CA 0.296 58.529 58.200 0.055 0.000 0.932 54 S CB -0.542 62.687 63.200 0.049 0.000 0.777 54 S HN 0.695 nan 8.310 nan 0.000 0.508 55 H N -0.251 118.807 119.070 -0.019 0.000 3.029 55 H HA 0.310 4.866 4.556 -0.001 0.000 0.358 55 H C -2.749 172.560 175.328 -0.032 0.000 1.129 55 H CA -1.371 54.656 56.048 -0.035 0.000 1.230 55 H CB 2.176 31.885 29.762 -0.089 0.000 1.827 55 H HN -0.102 nan 8.280 nan 0.000 0.530 56 P HA -0.042 nan 4.420 nan 0.000 0.220 56 P C 1.635 179.042 177.300 0.177 0.000 1.148 56 P CA 0.808 63.961 63.100 0.088 0.000 0.803 56 P CB 0.456 32.160 31.700 0.006 0.000 0.782 57 L N -1.365 120.053 121.223 0.325 0.000 2.217 57 L HA -0.065 4.275 4.340 -0.001 0.000 0.211 57 L C 2.409 179.282 176.870 0.006 0.000 1.107 57 L CA 1.223 56.083 54.840 0.034 0.000 0.783 57 L CB -1.012 40.818 42.059 -0.380 0.000 0.919 57 L HN -0.042 nan 8.230 nan 0.000 0.442 58 A N -0.294 122.533 122.820 0.010 0.000 1.929 58 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 58 A C 2.346 179.967 177.584 0.062 0.000 1.176 58 A CA 1.147 53.195 52.037 0.019 0.000 0.628 58 A CB -0.590 18.413 19.000 0.005 0.000 0.816 58 A HN 0.140 nan 8.150 nan 0.000 0.444 59 V N 0.053 120.014 119.914 0.077 0.000 2.295 59 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 59 V C 2.506 178.650 176.094 0.083 0.000 1.049 59 V CA 2.336 64.682 62.300 0.076 0.000 1.024 59 V CB -0.693 31.172 31.823 0.071 0.000 0.648 59 V HN 0.723 nan 8.190 nan 0.000 0.447 60 E N -0.237 120.018 120.200 0.091 0.000 2.070 60 E HA -0.265 4.085 4.350 -0.001 0.000 0.197 60 E C 2.252 178.910 176.600 0.096 0.000 1.004 60 E CA 1.614 58.073 56.400 0.098 0.000 0.805 60 E CB -0.008 29.762 29.700 0.116 0.000 0.744 60 E HN 0.588 nan 8.360 nan 0.000 0.451 61 E N 0.089 120.352 120.200 0.105 0.000 2.152 61 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 61 E C 1.154 177.790 176.600 0.060 0.000 0.983 61 E CA 0.664 57.119 56.400 0.092 0.000 0.818 61 E CB -0.485 29.290 29.700 0.125 0.000 0.758 61 E HN 0.227 nan 8.360 nan 0.000 0.467 65 V N 2.535 122.419 119.914 -0.051 0.000 2.343 65 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 65 V C 2.149 178.151 176.094 -0.155 0.000 1.051 65 V CA 1.968 64.224 62.300 -0.073 0.000 1.036 65 V CB -0.444 31.353 31.823 -0.043 0.000 0.654 65 V HN 0.253 nan 8.190 nan 0.000 0.451 66 L N -0.178 120.900 121.223 -0.242 0.000 2.027 66 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 66 L C 2.611 179.027 176.870 -0.757 0.000 1.074 66 L CA 1.915 56.441 54.840 -0.524 0.000 0.745 66 L CB -0.709 40.967 42.059 -0.638 0.000 0.898 66 L HN 0.295 nan 8.230 nan 0.000 0.433 67 K N 1.054 121.123 120.400 -0.551 0.000 2.107 67 K HA -0.245 4.075 4.320 -0.001 0.000 0.211 67 K C 1.199 177.725 176.600 -0.124 0.000 1.049 67 K CA 2.286 58.446 56.287 -0.210 0.000 0.927 67 K CB -0.207 32.295 32.500 0.004 0.000 0.714 67 K HN 0.427 nan 8.250 nan 0.000 0.452 68 N N -0.900 117.728 118.700 -0.119 0.000 2.362 68 N HA 0.091 4.831 4.740 -0.001 0.000 0.204 68 N C 0.206 175.670 175.510 -0.076 0.000 1.166 68 N CA 0.313 53.322 53.050 -0.068 0.000 0.831 68 N CB 0.868 39.326 38.487 -0.048 0.000 1.008 68 N HN 0.463 nan 8.380 nan 0.000 0.472 69 G N -0.180 108.545 108.800 -0.125 0.000 2.141 69 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.231 69 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.231 69 G C 0.398 175.245 174.900 -0.089 0.000 0.984 69 G CA -0.294 44.749 45.100 -0.095 0.000 0.660 69 G HN 0.491 nan 8.290 nan 0.000 0.525 70 G N 0.173 108.906 108.800 -0.111 0.000 2.572 70 G HA2 0.643 4.603 3.960 -0.001 0.000 0.261 70 G HA3 0.643 4.603 3.960 -0.001 0.000 0.261 70 G C 0.724 175.581 174.900 -0.072 0.000 1.197 70 G CA 0.871 45.925 45.100 -0.076 0.000 0.870 70 G HN 1.579 nan 8.290 nan 0.000 0.548 71 S N -0.452 115.225 115.700 -0.039 0.000 2.645 71 S HA 0.490 4.959 4.470 -0.001 0.000 0.266 71 S C 1.608 176.196 174.600 -0.020 0.000 1.258 71 S CA 0.145 58.331 58.200 -0.024 0.000 0.990 71 S CB 1.508 64.701 63.200 -0.011 0.000 0.967 71 S HN 1.223 nan 8.310 nan 0.000 0.556 72 A N 0.658 123.472 122.820 -0.010 0.000 1.969 72 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 72 A C 2.189 179.768 177.584 -0.009 0.000 1.169 72 A CA 1.519 53.552 52.037 -0.006 0.000 0.635 72 A CB -1.381 17.617 19.000 -0.003 0.000 0.810 72 A HN 1.496 nan 8.150 nan 0.000 0.445 73 V N -2.151 117.757 119.914 -0.010 0.000 2.591 73 V HA -0.111 4.009 4.120 -0.001 0.000 0.249 73 V C 1.673 177.780 176.094 0.021 0.000 1.053 73 V CA 2.127 64.423 62.300 -0.007 0.000 1.068 73 V CB -0.759 31.062 31.823 -0.004 0.000 0.689 73 V HN 0.338 nan 8.190 nan 0.000 0.462 74 D N 1.767 122.184 120.400 0.027 0.000 2.097 74 D HA -0.073 4.566 4.640 -0.001 0.000 0.195 74 D C 2.348 178.669 176.300 0.034 0.000 0.989 74 D CA 2.084 56.114 54.000 0.050 0.000 0.827 74 D CB -0.489 40.332 40.800 0.036 0.000 0.966 74 D HN 0.588 nan 8.370 nan 0.000 0.456 75 A N 1.051 123.877 122.820 0.011 0.000 1.940 75 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 75 A C 2.311 179.912 177.584 0.027 0.000 1.176 75 A CA 2.300 54.343 52.037 0.012 0.000 0.631 75 A CB -0.718 18.279 19.000 -0.004 0.000 0.814 75 A HN 0.242 nan 8.150 nan 0.000 0.446 76 A N -0.086 122.745 122.820 0.017 0.000 1.902 76 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 76 A C 2.091 179.682 177.584 0.011 0.000 1.181 76 A CA 1.545 53.587 52.037 0.009 0.000 0.623 76 A CB -0.601 18.389 19.000 -0.016 0.000 0.818 76 A HN 0.503 nan 8.150 nan 0.000 0.443 77 I N -0.569 120.016 120.570 0.026 0.000 2.226 77 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 77 I C 2.320 178.540 176.117 0.172 0.000 1.100 77 I CA 0.947 62.286 61.300 0.066 0.000 1.374 77 I CB -0.298 37.761 38.000 0.099 0.000 1.057 77 I HN 0.147 nan 8.210 nan 0.000 0.413 78 V N 0.276 120.263 119.914 0.122 0.000 2.261 78 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 78 V C 2.450 178.626 176.094 0.137 0.000 1.047 78 V CA 1.642 64.018 62.300 0.127 0.000 1.015 78 V CB -0.416 31.448 31.823 0.069 0.000 0.642 78 V HN 0.229 nan 8.190 nan 0.000 0.446 79 V N 0.270 120.239 119.914 0.093 0.000 2.332 79 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 79 V C 2.543 178.688 176.094 0.085 0.000 1.055 79 V CA 2.365 64.710 62.300 0.075 0.000 1.038 79 V CB -0.747 31.109 31.823 0.055 0.000 0.651 79 V HN 0.596 nan 8.190 nan 0.000 0.450 80 S N -1.355 114.405 115.700 0.100 0.000 2.356 80 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 80 S C 1.875 176.587 174.600 0.186 0.000 1.032 80 S CA 1.617 59.900 58.200 0.139 0.000 1.005 80 S CB -0.500 62.735 63.200 0.057 0.000 0.867 80 S HN 0.616 nan 8.310 nan 0.000 0.449 81 Y N 1.370 121.795 120.300 0.209 0.000 2.200 81 Y HA -0.115 4.434 4.550 -0.001 0.000 0.290 81 Y C 2.587 178.489 175.900 0.003 0.000 1.137 81 Y CA 0.764 58.936 58.100 0.120 0.000 1.163 81 Y CB -0.427 38.092 38.460 0.099 0.000 0.988 81 Y HN 0.037 nan 8.280 nan 0.000 0.518 82 V N 0.214 120.228 119.914 0.166 0.000 2.332 82 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 82 V C 2.192 178.209 176.094 -0.127 0.000 1.055 82 V CA 1.785 64.107 62.300 0.037 0.000 1.038 82 V CB -0.683 31.165 31.823 0.043 0.000 0.651 82 V HN 0.407 nan 8.190 nan 0.000 0.450 83 L N 0.272 121.435 121.223 -0.101 0.000 2.083 83 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 83 L C 2.570 179.312 176.870 -0.213 0.000 1.083 83 L CA 1.670 56.411 54.840 -0.166 0.000 0.752 83 L CB -1.016 40.995 42.059 -0.081 0.000 0.899 83 L HN 0.476 nan 8.230 nan 0.000 0.433 84 G N -0.929 107.752 108.800 -0.199 0.000 2.471 84 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.219 84 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.219 84 G C 1.464 176.261 174.900 -0.172 0.000 1.125 84 G CA 0.800 45.748 45.100 -0.253 0.000 0.775 84 G HN 0.220 nan 8.290 nan 0.000 0.548 85 V N 0.561 120.382 119.914 -0.155 0.000 2.403 85 V HA -0.060 4.059 4.120 -0.001 0.000 0.239 85 V C 2.901 178.785 176.094 -0.350 0.000 1.041 85 V CA 1.466 63.684 62.300 -0.137 0.000 1.051 85 V CB 0.107 31.890 31.823 -0.068 0.000 0.704 85 V HN 0.320 nan 8.190 nan 0.000 0.472 86 V N -1.686 117.819 119.914 -0.682 0.000 3.235 86 V HA 0.179 4.298 4.120 -0.001 0.000 0.259 86 V C 1.244 176.981 176.094 -0.596 0.000 1.133 86 V CA 1.254 62.781 62.300 -1.289 0.000 1.128 86 V CB -0.089 30.690 31.823 -1.741 0.000 0.757 86 V HN 0.591 nan 8.190 nan 0.000 0.469 87 E N 0.825 120.806 120.200 -0.366 0.000 3.846 87 E HA 0.276 4.625 4.350 -0.001 0.000 0.216 87 E C 1.119 177.459 176.600 -0.433 0.000 1.092 87 E CA -0.131 56.094 56.400 -0.291 0.000 1.370 87 E CB 0.712 30.270 29.700 -0.236 0.000 1.227 87 E HN 0.734 nan 8.360 nan 0.000 0.442 88 L N -0.391 120.713 121.223 -0.199 0.000 2.265 88 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 88 L C 2.203 178.972 176.870 -0.168 0.000 1.117 88 L CA 1.389 56.140 54.840 -0.148 0.000 0.782 88 L CB -0.773 41.278 42.059 -0.013 0.000 0.914 88 L HN 0.290 nan 8.230 nan 0.000 0.441 89 H N 0.012 119.038 119.070 -0.073 0.000 2.462 89 H HA 0.174 4.730 4.556 -0.001 0.000 0.292 89 H C 1.932 177.229 175.328 -0.051 0.000 1.049 89 H CA 1.119 57.122 56.048 -0.075 0.000 1.334 89 H CB -0.180 29.550 29.762 -0.053 0.000 1.404 89 H HN 0.508 nan 8.280 nan 0.000 0.544 90 A N 0.834 123.435 122.820 -0.365 0.000 2.115 90 A HA 0.254 4.573 4.320 -0.001 0.000 0.211 90 A C 1.122 178.629 177.584 -0.128 0.000 1.169 90 A CA 0.547 52.475 52.037 -0.182 0.000 0.787 90 A CB 0.213 19.077 19.000 -0.226 0.000 0.858 90 A HN 0.581 nan 8.150 nan 0.000 0.474 91 S N -3.252 112.343 115.700 -0.176 0.000 2.636 91 S HA 0.699 5.169 4.470 -0.001 0.000 0.268 91 S C -0.361 174.088 174.600 -0.251 0.000 1.159 91 S CA 0.194 58.303 58.200 -0.153 0.000 0.815 91 S CB 0.873 64.017 63.200 -0.094 0.000 1.130 91 S HN 1.923 nan 8.310 nan 0.000 0.471 92 G N -0.019 108.546 108.800 -0.393 0.000 2.343 92 G HA2 0.332 4.292 3.960 -0.001 0.000 0.289 92 G HA3 0.332 4.292 3.960 -0.001 0.000 0.289 92 G C 0.382 174.788 174.900 -0.823 0.000 1.295 92 G CA -0.282 44.463 45.100 -0.591 0.000 0.869 92 G HN 1.742 nan 8.290 nan 0.000 0.522 93 I N -1.377 118.771 120.570 -0.704 0.000 2.756 93 I HA 0.202 4.371 4.170 -0.001 0.000 0.262 93 I C 1.804 177.775 176.117 -0.243 0.000 1.225 93 I CA 1.650 62.600 61.300 -0.583 0.000 1.472 93 I CB -0.197 37.597 38.000 -0.344 0.000 1.094 93 I HN 0.541 nan 8.210 nan 0.000 0.454 94 G N 0.962 109.703 108.800 -0.099 0.000 2.920 94 G HA2 0.392 4.351 3.960 -0.001 0.000 0.208 94 G HA3 0.392 4.351 3.960 -0.001 0.000 0.208 94 G C 0.654 175.564 174.900 0.017 0.000 1.159 94 G CA 0.367 45.491 45.100 0.040 0.000 0.784 94 G HN 0.582 nan 8.290 nan 0.000 0.535 95 G N -1.094 107.687 108.800 -0.033 0.000 3.039 95 G HA2 0.673 4.632 3.960 -0.001 0.000 0.159 95 G HA3 0.673 4.632 3.960 -0.001 0.000 0.159 95 G C -0.057 174.919 174.900 0.126 0.000 1.284 95 G CA -0.081 45.038 45.100 0.032 0.000 0.996 95 G HN 0.616 nan 8.290 nan 0.000 0.592 96 G N -2.991 105.920 108.800 0.185 0.000 2.731 96 G HA2 0.755 4.714 3.960 -0.001 0.000 0.309 96 G HA3 0.755 4.714 3.960 -0.001 0.000 0.309 96 G C -0.455 174.601 174.900 0.260 0.000 1.273 96 G CA 0.310 45.594 45.100 0.307 0.000 0.798 96 G HN 1.855 nan 8.290 nan 0.000 0.509 97 G N -2.412 106.359 108.800 -0.047 0.000 2.335 97 G HA2 0.721 4.680 3.960 -0.001 0.000 0.291 97 G HA3 0.721 4.680 3.960 -0.001 0.000 0.291 97 G C -0.478 173.823 174.900 -1.000 0.000 1.261 97 G CA 0.491 45.436 45.100 -0.258 0.000 0.871 97 G HN 1.872 nan 8.290 nan 0.000 0.491 101 I N 6.029 126.521 120.570 -0.130 0.000 2.382 101 I HA 0.512 4.682 4.170 -0.001 0.000 0.285 101 I C -0.748 175.263 176.117 -0.176 0.000 1.007 101 I CA -0.602 60.589 61.300 -0.182 0.000 1.142 101 I CB 1.516 39.319 38.000 -0.328 0.000 1.289 101 I HN 0.273 nan 8.210 nan 0.000 0.453 102 I N 5.566 126.038 120.570 -0.164 0.000 2.382 102 I HA 0.364 4.533 4.170 -0.001 0.000 0.286 102 I C 0.415 176.443 176.117 -0.148 0.000 1.002 102 I CA -0.248 60.916 61.300 -0.227 0.000 1.135 102 I CB 1.213 39.016 38.000 -0.329 0.000 1.288 102 I HN 0.567 nan 8.210 nan 0.000 0.448 103 S N 4.844 120.469 115.700 -0.125 0.000 2.726 103 S HA 0.547 5.017 4.470 -0.001 0.000 0.308 103 S C 0.969 175.533 174.600 -0.059 0.000 1.115 103 S CA -0.757 57.403 58.200 -0.067 0.000 0.965 103 S CB 2.278 65.458 63.200 -0.033 0.000 1.145 103 S HN 0.472 nan 8.310 nan 0.000 0.532 104 K N 0.207 120.592 120.400 -0.025 0.000 2.077 104 K HA -0.108 4.212 4.320 -0.001 0.000 0.213 104 K C -0.040 176.554 176.600 -0.009 0.000 1.051 104 K CA 2.015 58.296 56.287 -0.010 0.000 0.929 104 K CB -0.100 32.402 32.500 0.003 0.000 0.715 104 K HN 0.563 nan 8.250 nan 0.000 0.451 105 D N -0.450 119.945 120.400 -0.008 0.000 2.945 105 D HA 0.183 4.823 4.640 -0.001 0.000 0.369 105 D C -1.257 175.042 176.300 -0.001 0.000 1.294 105 D CA 0.007 54.007 54.000 -0.000 0.000 0.778 105 D CB 0.681 41.487 40.800 0.011 0.000 1.188 105 D HN 0.031 nan 8.370 nan 0.000 0.479 106 K N 0.553 120.937 120.400 -0.026 0.000 2.589 106 K HA 0.333 4.653 4.320 -0.001 0.000 0.265 106 K C -1.672 174.883 176.600 -0.076 0.000 0.935 106 K CA -0.468 55.810 56.287 -0.014 0.000 0.850 106 K CB 1.833 34.353 32.500 0.033 0.000 1.372 106 K HN -0.214 nan 8.250 nan 0.000 0.420 107 E N 1.151 121.316 120.200 -0.058 0.000 2.256 107 E HA 0.480 4.829 4.350 -0.001 0.000 0.268 107 E C -1.598 174.983 176.600 -0.031 0.000 0.877 107 E CA -0.709 55.626 56.400 -0.108 0.000 0.757 107 E CB 2.535 32.167 29.700 -0.113 0.000 1.183 107 E HN 0.502 nan 8.360 nan 0.000 0.418 108 T N 1.375 115.893 114.554 -0.060 0.000 2.916 108 T HA 0.503 4.853 4.350 -0.001 0.000 0.305 108 T C -1.638 173.076 174.700 0.022 0.000 1.119 108 T CA -0.703 61.384 62.100 -0.022 0.000 1.008 108 T CB 0.837 69.631 68.868 -0.123 0.000 1.129 108 T HN 0.357 nan 8.240 nan 0.000 0.480 109 F N 3.848 123.735 119.950 -0.105 0.000 2.496 109 F HA 0.592 5.119 4.527 -0.001 0.000 0.341 109 F C -1.040 174.679 175.800 -0.136 0.000 1.134 109 F CA -1.359 56.552 58.000 -0.148 0.000 0.968 109 F CB 0.671 39.566 39.000 -0.175 0.000 1.205 109 F HN 0.361 nan 8.300 nan 0.000 0.436 110 I N 4.642 124.776 120.570 -0.725 0.000 2.342 110 I HA 0.229 4.399 4.170 -0.001 0.000 0.291 110 I C -0.450 175.193 176.117 -0.790 0.000 1.010 110 I CA -0.331 60.669 61.300 -0.500 0.000 1.308 110 I CB 1.096 38.999 38.000 -0.162 0.000 1.400 110 I HN 0.484 nan 8.210 nan 0.000 0.488 111 D N 7.423 127.571 120.400 -0.421 0.000 2.441 111 D HA 0.235 4.875 4.640 -0.001 0.000 0.231 111 D C -0.575 175.702 176.300 -0.039 0.000 1.073 111 D CA -0.483 53.344 54.000 -0.288 0.000 0.850 111 D CB 0.522 41.345 40.800 0.039 0.000 1.062 111 D HN 0.448 nan 8.370 nan 0.000 0.524 112 Y N 1.764 122.078 120.300 0.023 0.000 2.669 112 Y HA 0.473 5.022 4.550 -0.001 0.000 0.302 112 Y C 0.444 176.473 175.900 0.216 0.000 1.000 112 Y CA -1.269 56.916 58.100 0.142 0.000 1.222 112 Y CB -0.280 38.191 38.460 0.017 0.000 1.209 112 Y HN 0.065 nan 8.280 nan 0.000 0.571 113 R N 1.490 122.109 120.500 0.197 0.000 2.582 113 R HA 0.187 4.527 4.340 -0.001 0.000 0.271 113 R C -0.283 176.187 176.300 0.284 0.000 1.078 113 R CA -0.349 55.861 56.100 0.183 0.000 1.127 113 R CB 0.649 31.030 30.300 0.135 0.000 1.038 113 R HN 0.420 nan 8.270 nan 0.000 0.500 114 E N 0.793 121.110 120.200 0.196 0.000 2.415 114 E HA 0.053 4.403 4.350 -0.001 0.000 0.262 114 E C -0.424 176.320 176.600 0.240 0.000 1.038 114 E CA 0.407 56.936 56.400 0.214 0.000 0.921 114 E CB 0.670 30.445 29.700 0.126 0.000 0.950 114 E HN 0.633 nan 8.360 nan 0.000 0.438 115 T N -1.000 113.736 114.554 0.302 0.000 2.912 115 T HA 0.438 4.788 4.350 -0.001 0.000 0.288 115 T C 0.041 174.843 174.700 0.171 0.000 1.030 115 T CA -1.168 61.062 62.100 0.218 0.000 1.020 115 T CB 1.337 70.338 68.868 0.220 0.000 1.056 115 T HN 0.244 nan 8.240 nan 0.000 0.480 116 T N 4.766 119.395 114.554 0.125 0.000 2.916 116 T HA 0.352 4.702 4.350 -0.001 0.000 0.303 116 T C -1.899 172.884 174.700 0.139 0.000 1.025 116 T CA -0.443 61.724 62.100 0.111 0.000 1.142 116 T CB 0.081 69.001 68.868 0.086 0.000 0.947 116 T HN 0.604 nan 8.240 nan 0.000 0.544 117 P HA 0.217 nan 4.420 nan 0.000 0.282 117 P C -0.926 176.508 177.300 0.224 0.000 1.259 117 P CA -0.812 62.400 63.100 0.186 0.000 0.826 117 P CB 0.556 32.359 31.700 0.171 0.000 1.064 118 Y N 2.172 122.555 120.300 0.138 0.000 2.544 118 Y HA 0.318 4.868 4.550 -0.001 0.000 0.330 118 Y C -1.074 174.964 175.900 0.230 0.000 1.136 118 Y CA 0.268 58.450 58.100 0.137 0.000 1.417 118 Y CB -0.033 38.480 38.460 0.088 0.000 1.229 118 Y HN 0.275 nan 8.280 nan 0.000 0.532 119 F N 5.607 125.209 119.950 -0.579 0.000 2.623 119 F HA 0.206 4.732 4.527 -0.001 0.000 0.323 119 F C 0.155 175.688 175.800 -0.445 0.000 1.158 119 F CA -0.448 57.297 58.000 -0.424 0.000 1.030 119 F CB 1.635 40.548 39.000 -0.145 0.000 1.280 119 F HN 0.529 nan 8.300 nan 0.000 0.474 120 T N 2.959 116.933 114.554 -0.966 0.000 2.939 120 T HA 0.219 4.569 4.350 -0.001 0.000 0.254 120 T C 1.093 175.564 174.700 -0.381 0.000 1.041 120 T CA 1.205 62.951 62.100 -0.590 0.000 1.142 120 T CB -0.184 68.420 68.868 -0.440 0.000 0.874 120 T HN 0.736 nan 8.240 nan 0.000 0.452 121 G N 1.984 110.467 108.800 -0.529 0.000 2.928 121 G HA2 0.400 4.360 3.960 -0.001 0.000 0.163 121 G HA3 0.400 4.360 3.960 -0.001 0.000 0.163 121 G C -0.566 174.440 174.900 0.177 0.000 1.573 121 G CA -0.477 44.545 45.100 -0.129 0.000 1.084 121 G HN 0.526 nan 8.290 nan 0.000 0.569 122 N N -1.297 117.562 118.700 0.266 0.000 2.264 122 N HA 0.297 5.036 4.740 -0.001 0.000 0.288 122 N C 0.031 175.660 175.510 0.198 0.000 1.094 122 N CA -0.813 52.389 53.050 0.253 0.000 0.817 122 N CB 2.381 40.946 38.487 0.129 0.000 1.604 122 N HN 0.389 nan 8.380 nan 0.000 0.473 123 Q N 1.148 120.987 119.800 0.065 0.000 2.084 123 Q HA 0.126 4.466 4.340 -0.001 0.000 0.194 123 Q C 0.431 176.389 176.000 -0.069 0.000 0.969 123 Q CA 1.542 57.367 55.803 0.037 0.000 0.829 123 Q CB 0.229 29.004 28.738 0.062 0.000 0.904 123 Q HN 0.756 nan 8.270 nan 0.000 0.464 124 K N -0.059 120.012 120.400 -0.548 0.000 2.617 124 K HA 0.449 4.769 4.320 -0.001 0.000 0.298 124 K C -2.157 174.070 176.600 -0.621 0.000 0.984 124 K CA -1.518 54.310 56.287 -0.766 0.000 1.299 124 K CB -1.102 30.416 32.500 -1.637 0.000 1.608 124 K HN -0.130 nan 8.250 nan 0.000 0.730 125 P HA -0.030 nan 4.420 nan 0.000 0.267 125 P C -0.954 176.047 177.300 -0.498 0.000 1.205 125 P CA 0.360 63.132 63.100 -0.547 0.000 0.765 125 P CB 0.082 31.601 31.700 -0.301 0.000 0.828 126 H N 3.884 122.884 119.070 -0.116 0.000 2.855 126 H HA 0.310 4.866 4.556 -0.001 0.000 0.238 126 H C 0.358 175.650 175.328 -0.060 0.000 1.847 126 H CA -0.002 55.992 56.048 -0.090 0.000 1.368 126 H CB -0.694 29.030 29.762 -0.063 0.000 1.758 126 H HN 0.319 nan 8.280 nan 0.000 0.546 127 I N 1.156 121.720 120.570 -0.010 0.000 2.389 127 I HA 0.283 4.452 4.170 -0.001 0.000 0.288 127 I C 1.027 177.165 176.117 0.035 0.000 0.999 127 I CA -0.866 60.439 61.300 0.007 0.000 1.129 127 I CB 2.015 40.001 38.000 -0.024 0.000 1.288 127 I HN 0.363 nan 8.210 nan 0.000 0.444 128 G N 4.905 113.742 108.800 0.063 0.000 2.572 128 G HA2 0.430 4.390 3.960 -0.001 0.000 0.261 128 G HA3 0.430 4.390 3.960 -0.001 0.000 0.261 128 G C -0.144 174.830 174.900 0.124 0.000 1.197 128 G CA -0.443 44.716 45.100 0.098 0.000 0.870 128 G HN 0.364 nan 8.290 nan 0.000 0.548 129 V N 2.840 122.862 119.914 0.179 0.000 2.485 129 V HA 0.098 4.217 4.120 -0.001 0.000 0.287 129 V C -1.686 174.509 176.094 0.167 0.000 1.022 129 V CA -0.873 61.559 62.300 0.219 0.000 1.067 129 V CB 0.870 32.893 31.823 0.333 0.000 0.967 129 V HN 0.510 nan 8.190 nan 0.000 0.479 130 P HA 0.204 nan 4.420 nan 0.000 0.269 130 P C 0.764 177.977 177.300 -0.146 0.000 1.209 130 P CA 0.254 63.403 63.100 0.082 0.000 0.776 130 P CB 0.872 32.689 31.700 0.195 0.000 0.876 131 G N 0.678 109.357 108.800 -0.203 0.000 2.945 131 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.225 131 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.225 131 G C 0.994 175.873 174.900 -0.035 0.000 1.046 131 G CA 0.043 44.832 45.100 -0.519 0.000 0.842 131 G HN 0.412 nan 8.290 nan 0.000 0.543 132 F N 1.944 121.826 119.950 -0.113 0.000 2.065 132 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 132 F C 2.500 178.076 175.800 -0.373 0.000 1.112 132 F CA 1.996 59.863 58.000 -0.222 0.000 1.212 132 F CB -0.237 38.610 39.000 -0.254 0.000 0.975 132 F HN -0.009 nan 8.300 nan 0.000 0.476 133 V N 0.443 120.312 119.914 -0.075 0.000 2.343 133 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 133 V C 2.736 178.864 176.094 0.057 0.000 1.051 133 V CA 1.754 64.011 62.300 -0.071 0.000 1.036 133 V CB -1.560 30.044 31.823 -0.365 0.000 0.654 133 V HN 0.517 nan 8.190 nan 0.000 0.451 134 A N 0.242 123.194 122.820 0.220 0.000 1.908 134 A HA 0.007 4.327 4.320 -0.001 0.000 0.218 134 A C 1.728 179.337 177.584 0.041 0.000 1.181 134 A CA 1.498 53.610 52.037 0.124 0.000 0.627 134 A CB -1.193 17.853 19.000 0.076 0.000 0.818 134 A HN 0.580 nan 8.150 nan 0.000 0.445 138 Y N 2.161 122.468 120.300 0.011 0.000 2.114 138 Y HA -0.156 4.393 4.550 -0.000 0.000 0.282 138 Y C 1.987 177.925 175.900 0.062 0.000 1.165 138 Y CA 2.577 60.694 58.100 0.029 0.000 1.148 138 Y CB -0.109 38.367 38.460 0.026 0.000 0.972 138 Y HN 0.184 nan 8.280 nan 0.000 0.504 139 I N -0.698 120.006 120.570 0.225 0.000 2.226 139 I HA -0.359 3.810 4.170 -0.001 0.000 0.245 139 I C 2.678 178.879 176.117 0.140 0.000 1.100 139 I CA 1.738 63.173 61.300 0.225 0.000 1.374 139 I CB -0.595 37.444 38.000 0.066 0.000 1.057 139 I HN 0.423 nan 8.210 nan 0.000 0.413 140 H N 1.029 120.094 119.070 -0.007 0.000 2.326 140 H HA -0.173 4.383 4.556 -0.001 0.000 0.301 140 H C 1.553 176.832 175.328 -0.081 0.000 1.081 140 H CA 1.849 57.882 56.048 -0.024 0.000 1.334 140 H CB 0.024 29.772 29.762 -0.023 0.000 1.385 140 H HN 0.256 nan 8.280 nan 0.000 0.504 141 D N 0.225 120.572 120.400 -0.089 0.000 2.182 141 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 141 D C 1.681 177.765 176.300 -0.361 0.000 0.986 141 D CA 0.846 54.723 54.000 -0.206 0.000 0.847 141 D CB -0.149 40.544 40.800 -0.179 0.000 0.942 141 D HN 0.503 nan 8.370 nan 0.000 0.467 142 N N -1.115 117.309 118.700 -0.460 0.000 2.414 142 N HA -0.009 4.731 4.740 -0.001 0.000 0.177 142 N C 0.517 175.504 175.510 -0.872 0.000 1.062 142 N CA 0.366 52.995 53.050 -0.701 0.000 0.890 142 N CB 0.533 38.490 38.487 -0.884 0.000 1.070 142 N HN 0.296 nan 8.380 nan 0.000 0.454 143 Y N -0.201 119.977 120.300 -0.203 0.000 2.610 143 Y HA 0.372 4.922 4.550 -0.001 0.000 0.254 143 Y C 1.224 177.015 175.900 -0.182 0.000 1.110 143 Y CA -0.708 57.301 58.100 -0.152 0.000 1.238 143 Y CB 0.600 39.005 38.460 -0.093 0.000 1.322 143 Y HN -0.168 nan 8.280 nan 0.000 0.547 144 G N -0.422 108.253 108.800 -0.209 0.000 2.477 144 G HA2 0.432 4.392 3.960 -0.001 0.000 0.304 144 G HA3 0.432 4.392 3.960 -0.001 0.000 0.304 144 G C 0.344 175.073 174.900 -0.285 0.000 1.175 144 G CA -0.088 44.834 45.100 -0.297 0.000 0.907 144 G HN 0.135 nan 8.290 nan 0.000 0.509 145 S N -0.682 114.927 115.700 -0.153 0.000 2.979 145 S HA 0.224 4.694 4.470 -0.001 0.000 0.243 145 S C 1.051 175.640 174.600 -0.018 0.000 1.036 145 S CA -0.383 57.763 58.200 -0.091 0.000 0.846 145 S CB -0.387 62.785 63.200 -0.047 0.000 0.806 145 S HN 0.369 nan 8.310 nan 0.000 0.568 146 L N 3.776 125.024 121.223 0.042 0.000 2.492 146 L HA 0.154 4.494 4.340 -0.001 0.000 0.280 146 L C -1.997 174.989 176.870 0.194 0.000 1.240 146 L CA -1.228 53.662 54.840 0.082 0.000 0.831 146 L CB -0.107 41.985 42.059 0.055 0.000 1.100 146 L HN 0.189 nan 8.230 nan 0.000 0.505 150 E N 0.464 120.609 120.200 -0.092 0.000 2.152 150 E HA 0.128 4.478 4.350 -0.001 0.000 0.192 150 E C 2.326 178.881 176.600 -0.076 0.000 0.983 150 E CA 0.588 56.945 56.400 -0.071 0.000 0.818 150 E CB -0.046 29.628 29.700 -0.043 0.000 0.758 150 E HN 0.431 nan 8.360 nan 0.000 0.467 151 L N 0.122 121.293 121.223 -0.087 0.000 2.217 151 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 151 L C 1.912 178.715 176.870 -0.110 0.000 1.107 151 L CA 0.432 55.234 54.840 -0.064 0.000 0.783 151 L CB -0.167 41.869 42.059 -0.038 0.000 0.919 151 L HN 0.172 nan 8.230 nan 0.000 0.442 152 L N -0.540 120.552 121.223 -0.218 0.000 2.418 152 L HA -0.090 4.250 4.340 -0.001 0.000 0.218 152 L C 2.432 179.176 176.870 -0.209 0.000 1.125 152 L CA 0.977 55.607 54.840 -0.349 0.000 0.835 152 L CB -0.550 41.235 42.059 -0.457 0.000 0.953 152 L HN 0.180 nan 8.230 nan 0.000 0.454 153 Q N 0.337 120.052 119.800 -0.142 0.000 2.079 153 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 153 Q C -0.655 175.274 176.000 -0.118 0.000 0.974 153 Q CA 1.792 57.524 55.803 -0.117 0.000 0.840 153 Q CB -1.048 27.633 28.738 -0.097 0.000 0.898 153 Q HN 0.241 nan 8.270 nan 0.000 0.430 154 P HA -0.045 nan 4.420 nan 0.000 0.219 154 P C 0.440 177.668 177.300 -0.120 0.000 1.150 154 P CA 1.779 64.794 63.100 -0.142 0.000 0.814 154 P CB -0.177 31.498 31.700 -0.042 0.000 0.787 155 A N -0.609 122.213 122.820 0.004 0.000 1.897 155 A HA -0.117 4.203 4.320 -0.001 0.000 0.215 155 A C 2.162 179.765 177.584 0.033 0.000 1.181 155 A CA 1.126 53.217 52.037 0.089 0.000 0.620 155 A CB -1.547 17.512 19.000 0.098 0.000 0.821 155 A HN 0.075 nan 8.150 nan 0.000 0.443 156 I N 0.464 121.007 120.570 -0.045 0.000 2.163 156 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 156 I C 2.225 178.314 176.117 -0.046 0.000 1.085 156 I CA 1.867 63.140 61.300 -0.046 0.000 1.347 156 I CB -0.574 37.380 38.000 -0.076 0.000 1.044 156 I HN 0.449 nan 8.210 nan 0.000 0.408 157 N N -0.485 118.141 118.700 -0.122 0.000 2.166 157 N HA -0.218 4.522 4.740 -0.001 0.000 0.186 157 N C 1.774 177.200 175.510 -0.141 0.000 1.019 157 N CA 1.140 54.083 53.050 -0.179 0.000 0.856 157 N CB -0.158 38.142 38.487 -0.311 0.000 0.993 157 N HN 0.269 nan 8.380 nan 0.000 0.426 158 Y N 0.861 121.175 120.300 0.023 0.000 2.314 158 Y HA 0.063 4.612 4.550 -0.001 0.000 0.293 158 Y C 2.327 178.301 175.900 0.123 0.000 1.129 158 Y CA 0.484 58.626 58.100 0.071 0.000 1.201 158 Y CB -0.522 37.931 38.460 -0.012 0.000 0.999 158 Y HN 0.072 nan 8.280 nan 0.000 0.541 159 A N -0.217 122.732 122.820 0.216 0.000 1.897 159 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 159 A C 2.115 179.767 177.584 0.114 0.000 1.181 159 A CA 1.721 53.858 52.037 0.167 0.000 0.620 159 A CB -0.513 18.550 19.000 0.106 0.000 0.821 159 A HN 0.365 nan 8.150 nan 0.000 0.443 160 E N -0.055 120.187 120.200 0.069 0.000 2.028 160 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 160 E C 1.647 178.271 176.600 0.040 0.000 0.988 160 E CA 1.501 57.921 56.400 0.034 0.000 0.799 160 E CB 0.031 29.732 29.700 0.002 0.000 0.755 160 E HN 0.316 nan 8.360 nan 0.000 0.447 161 K N -0.728 119.704 120.400 0.054 0.000 2.354 161 K HA 0.308 4.628 4.320 -0.001 0.000 0.194 161 K C 0.380 177.035 176.600 0.093 0.000 1.045 161 K CA 0.697 57.014 56.287 0.051 0.000 1.026 161 K CB 1.118 33.633 32.500 0.024 0.000 0.866 161 K HN 0.251 nan 8.250 nan 0.000 0.530 162 G N 1.724 110.630 108.800 0.175 0.000 2.619 162 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.686 162 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.686 162 G C -0.810 174.301 174.900 0.351 0.000 1.256 162 G CA -0.639 44.577 45.100 0.193 0.000 0.826 162 G HN 0.157 nan 8.290 nan 0.000 0.619 163 F N -1.406 118.609 119.950 0.109 0.000 2.643 163 F HA 0.895 5.422 4.527 -0.001 0.000 0.314 163 F C -0.368 175.461 175.800 0.050 0.000 1.096 163 F CA -1.443 56.604 58.000 0.078 0.000 0.953 163 F CB 1.901 40.857 39.000 -0.073 0.000 1.345 163 F HN 0.620 nan 8.300 nan 0.000 0.468 164 K N 2.561 123.004 120.400 0.073 0.000 2.227 164 K HA 0.539 4.858 4.320 -0.001 0.000 0.280 164 K C -0.672 175.923 176.600 -0.010 0.000 1.041 164 K CA -0.804 55.456 56.287 -0.045 0.000 0.905 164 K CB 1.392 33.927 32.500 0.058 0.000 1.068 164 K HN 0.839 nan 8.250 nan 0.000 0.470 165 V N 3.183 123.000 119.914 -0.160 0.000 2.637 165 V HA 0.175 4.294 4.120 -0.001 0.000 0.296 165 V C -0.042 176.101 176.094 0.081 0.000 1.046 165 V CA -0.339 61.956 62.300 -0.008 0.000 1.066 165 V CB 0.908 32.683 31.823 -0.081 0.000 0.968 165 V HN 0.969 nan 8.190 nan 0.000 0.483 166 D N 2.979 123.472 120.400 0.155 0.000 2.478 166 D HA 0.170 4.809 4.640 -0.001 0.000 0.263 166 D C 0.338 176.663 176.300 0.042 0.000 1.153 166 D CA -0.377 53.669 54.000 0.076 0.000 1.038 166 D CB 1.282 42.106 40.800 0.041 0.000 1.120 166 D HN 0.500 nan 8.370 nan 0.000 0.564 167 D N -0.083 120.325 120.400 0.012 0.000 2.127 167 D HA -0.212 4.428 4.640 -0.001 0.000 0.190 167 D C 2.181 178.474 176.300 -0.012 0.000 1.000 167 D CA 2.892 56.891 54.000 -0.003 0.000 0.839 167 D CB -0.457 40.337 40.800 -0.008 0.000 0.955 167 D HN 0.545 nan 8.370 nan 0.000 0.446 168 S N 0.020 115.716 115.700 -0.006 0.000 2.382 168 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 168 S C 2.021 176.545 174.600 -0.127 0.000 1.027 168 S CA 0.719 58.895 58.200 -0.039 0.000 0.991 168 S CB -0.607 62.599 63.200 0.009 0.000 0.823 168 S HN 0.225 nan 8.310 nan 0.000 0.469 169 L N 2.621 123.818 121.223 -0.044 0.000 1.994 169 L HA 0.073 4.412 4.340 -0.001 0.000 0.208 169 L C 1.759 178.572 176.870 -0.095 0.000 1.071 169 L CA 2.138 56.930 54.840 -0.079 0.000 0.745 169 L CB -1.579 40.585 42.059 0.175 0.000 0.892 169 L HN 0.539 nan 8.230 nan 0.000 0.431 173 L N 1.645 122.810 121.223 -0.097 0.000 2.093 173 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 173 L C 2.067 179.015 176.870 0.129 0.000 1.085 173 L CA 1.966 56.779 54.840 -0.045 0.000 0.755 173 L CB -0.350 41.562 42.059 -0.245 0.000 0.904 173 L HN 0.165 nan 8.230 nan 0.000 0.435 174 D N 0.178 120.618 120.400 0.067 0.000 2.123 174 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 174 D C 2.274 178.619 176.300 0.074 0.000 0.976 174 D CA 1.090 55.147 54.000 0.095 0.000 0.831 174 D CB 0.048 40.871 40.800 0.039 0.000 0.974 174 D HN 0.167 nan 8.370 nan 0.000 0.469 175 L N -0.160 121.086 121.223 0.038 0.000 2.201 175 L HA -0.004 4.336 4.340 -0.001 0.000 0.212 175 L C 2.241 179.139 176.870 0.046 0.000 1.105 175 L CA 1.019 55.875 54.840 0.028 0.000 0.775 175 L CB -0.364 41.698 42.059 0.005 0.000 0.913 175 L HN 0.085 nan 8.230 nan 0.000 0.440 176 A N -0.622 122.244 122.820 0.077 0.000 2.195 176 A HA -0.076 4.243 4.320 -0.001 0.000 0.210 176 A C 2.282 179.937 177.584 0.119 0.000 1.165 176 A CA 0.337 52.428 52.037 0.090 0.000 0.806 176 A CB -0.119 18.936 19.000 0.091 0.000 0.847 176 A HN 0.214 nan 8.150 nan 0.000 0.482 177 K N 0.524 121.014 120.400 0.149 0.000 2.044 177 K HA -0.149 4.170 4.320 -0.001 0.000 0.210 177 K C -0.980 175.632 176.600 0.019 0.000 1.049 177 K CA 1.918 58.249 56.287 0.072 0.000 0.927 177 K CB -0.784 31.730 32.500 0.024 0.000 0.713 177 K HN 0.301 nan 8.250 nan 0.000 0.443 178 P HA -0.187 nan 4.420 nan 0.000 0.218 178 P C 0.860 178.174 177.300 0.024 0.000 1.146 178 P CA 1.375 64.479 63.100 0.007 0.000 0.813 178 P CB -0.011 31.693 31.700 0.006 0.000 0.778 179 R N -0.096 120.425 120.500 0.035 0.000 2.105 179 R HA 0.101 4.440 4.340 -0.001 0.000 0.214 179 R C 2.185 178.506 176.300 0.035 0.000 1.091 179 R CA 0.819 56.938 56.100 0.032 0.000 1.007 179 R CB -0.190 30.128 30.300 0.031 0.000 0.912 179 R HN 0.209 nan 8.270 nan 0.000 0.450 180 I N -2.798 117.804 120.570 0.053 0.000 4.139 180 I HA 0.225 4.394 4.170 -0.001 0.000 0.320 180 I C 0.085 176.213 176.117 0.018 0.000 1.290 180 I CA -0.599 60.727 61.300 0.044 0.000 1.253 180 I CB -0.037 38.003 38.000 0.067 0.000 1.122 180 I HN -0.095 nan 8.210 nan 0.000 0.421 181 Y N 4.278 124.499 120.300 -0.132 0.000 2.810 181 Y HA 0.243 4.792 4.550 -0.001 0.000 0.332 181 Y C 0.503 176.315 175.900 -0.147 0.000 1.243 181 Y CA 0.773 58.705 58.100 -0.279 0.000 1.537 181 Y CB 0.383 38.555 38.460 -0.480 0.000 1.265 181 Y HN 0.474 nan 8.280 nan 0.000 0.572 182 S N 3.035 118.162 115.700 -0.955 0.000 2.661 182 S HA 0.191 4.660 4.470 -0.001 0.000 0.268 182 S C 0.015 174.135 174.600 -0.799 0.000 1.162 182 S CA -0.563 57.175 58.200 -0.770 0.000 0.817 182 S CB 1.249 64.275 63.200 -0.289 0.000 1.141 182 S HN 0.735 nan 8.310 nan 0.000 0.477 183 D N 0.224 120.374 120.400 -0.418 0.000 2.269 183 D HA -0.028 4.612 4.640 -0.001 0.000 0.208 183 D C 1.431 177.656 176.300 -0.124 0.000 0.963 183 D CA 0.611 54.473 54.000 -0.230 0.000 0.864 183 D CB 0.060 40.797 40.800 -0.104 0.000 0.936 183 D HN 0.527 nan 8.370 nan 0.000 0.505 184 K N 0.164 120.498 120.400 -0.109 0.000 2.360 184 K HA -0.135 4.184 4.320 -0.001 0.000 0.201 184 K C 0.923 177.539 176.600 0.026 0.000 1.046 184 K CA 0.463 56.728 56.287 -0.036 0.000 0.940 184 K CB 0.188 32.673 32.500 -0.026 0.000 0.748 184 K HN 0.053 nan 8.250 nan 0.000 0.465 185 L N 0.528 121.767 121.223 0.028 0.000 2.872 185 L HA 0.077 4.416 4.340 -0.001 0.000 0.245 185 L C 1.444 178.495 176.870 0.303 0.000 1.211 185 L CA 0.423 55.422 54.840 0.265 0.000 1.013 185 L CB 0.428 42.678 42.059 0.318 0.000 1.326 185 L HN 0.053 nan 8.230 nan 0.000 0.525 186 S N -0.484 115.282 115.700 0.110 0.000 2.399 186 S HA -0.201 4.269 4.470 -0.001 0.000 0.231 186 S C 1.959 176.589 174.600 0.049 0.000 1.022 186 S CA 1.277 59.548 58.200 0.119 0.000 0.983 186 S CB -0.707 62.523 63.200 0.049 0.000 0.803 186 S HN 0.584 nan 8.310 nan 0.000 0.480 187 I N -2.235 118.253 120.570 -0.137 0.000 2.454 187 I HA -0.022 4.148 4.170 -0.001 0.000 0.254 187 I C 1.776 177.687 176.117 -0.344 0.000 1.156 187 I CA 1.321 62.435 61.300 -0.310 0.000 1.433 187 I CB -0.643 37.067 38.000 -0.484 0.000 1.082 187 I HN 0.109 nan 8.210 nan 0.000 0.432 188 F N 0.540 120.501 119.950 0.018 0.000 2.569 188 F HA 0.147 4.674 4.527 -0.001 0.000 0.295 188 F C 0.427 176.022 175.800 -0.341 0.000 1.115 188 F CA 0.261 58.163 58.000 -0.164 0.000 1.450 188 F CB -0.292 38.587 39.000 -0.201 0.000 1.107 188 F HN -0.017 nan 8.300 nan 0.000 0.563 189 Y N 1.286 121.727 120.300 0.234 0.000 2.658 189 Y HA 0.351 4.901 4.550 -0.001 0.000 0.362 189 Y C -2.509 173.472 175.900 0.135 0.000 1.017 189 Y CA -3.612 54.611 58.100 0.205 0.000 1.134 189 Y CB -0.241 38.431 38.460 0.354 0.000 1.144 189 Y HN -0.206 nan 8.280 nan 0.000 0.655 190 P HA 0.025 nan 4.420 nan 0.000 0.271 190 P C -0.156 177.207 177.300 0.106 0.000 1.220 190 P CA 0.292 63.452 63.100 0.100 0.000 0.768 190 P CB 0.748 32.467 31.700 0.032 0.000 0.848 191 N N 2.408 121.166 118.700 0.096 0.000 2.780 191 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 191 N C 1.023 176.579 175.510 0.076 0.000 1.102 191 N CA 1.506 54.599 53.050 0.071 0.000 0.697 191 N CB -2.010 36.502 38.487 0.042 0.000 1.028 191 N HN 0.884 nan 8.380 nan 0.000 0.554 192 G N -1.276 107.600 108.800 0.127 0.000 2.205 192 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.269 192 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.269 192 G C -0.100 174.811 174.900 0.018 0.000 0.977 192 G CA 1.210 46.341 45.100 0.051 0.000 0.652 192 G HN 0.534 nan 8.290 nan 0.000 0.539 193 E N 0.291 120.568 120.200 0.129 0.000 2.244 193 E HA 0.440 4.790 4.350 -0.001 0.000 0.266 193 E C -2.701 174.036 176.600 0.228 0.000 0.914 193 E CA -2.291 54.193 56.400 0.141 0.000 0.794 193 E CB 1.570 31.307 29.700 0.062 0.000 1.210 193 E HN 0.009 nan 8.360 nan 0.000 0.414 194 P HA 0.043 nan 4.420 nan 0.000 0.264 194 P C 0.243 177.522 177.300 -0.036 0.000 1.193 194 P CA 0.108 63.198 63.100 -0.016 0.000 0.763 194 P CB 0.316 32.014 31.700 -0.003 0.000 0.810 195 I N 2.837 123.355 120.570 -0.087 0.000 2.826 195 I HA -0.114 4.056 4.170 -0.001 0.000 0.295 195 I C 0.671 176.761 176.117 -0.045 0.000 1.213 195 I CA 0.482 61.750 61.300 -0.054 0.000 1.436 195 I CB 0.347 38.306 38.000 -0.068 0.000 1.348 195 I HN 0.388 nan 8.210 nan 0.000 0.570 196 E N 5.015 125.195 120.200 -0.033 0.000 2.349 196 E HA 0.174 4.524 4.350 -0.001 0.000 0.265 196 E C -0.196 176.386 176.600 -0.029 0.000 1.064 196 E CA -0.621 55.764 56.400 -0.025 0.000 0.886 196 E CB 0.552 30.242 29.700 -0.017 0.000 1.036 196 E HN 0.552 nan 8.360 nan 0.000 0.413 197 T N 1.533 116.077 114.554 -0.018 0.000 2.905 197 T HA 0.175 4.525 4.350 -0.001 0.000 0.299 197 T C 1.191 175.882 174.700 -0.015 0.000 1.024 197 T CA 1.075 63.169 62.100 -0.011 0.000 1.151 197 T CB 0.297 69.163 68.868 -0.004 0.000 0.987 197 T HN 0.849 nan 8.240 nan 0.000 0.535 198 G N 2.657 111.448 108.800 -0.015 0.000 2.284 198 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.230 198 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.230 198 G C 0.113 174.991 174.900 -0.037 0.000 1.021 198 G CA -0.321 44.769 45.100 -0.016 0.000 0.619 198 G HN 0.648 nan 8.290 nan 0.000 0.510 199 E N 1.174 121.339 120.200 -0.058 0.000 2.409 199 E HA 0.414 4.764 4.350 -0.001 0.000 0.257 199 E C -0.032 176.485 176.600 -0.139 0.000 1.150 199 E CA 0.373 56.725 56.400 -0.081 0.000 0.942 199 E CB 0.446 30.099 29.700 -0.078 0.000 0.979 199 E HN 0.206 nan 8.360 nan 0.000 0.447 200 T N 2.127 116.600 114.554 -0.135 0.000 2.733 200 T HA 0.295 4.645 4.350 -0.001 0.000 0.294 200 T C -0.152 174.407 174.700 -0.236 0.000 0.956 200 T CA -0.542 61.450 62.100 -0.180 0.000 0.987 200 T CB 0.227 69.042 68.868 -0.087 0.000 0.920 200 T HN 0.131 nan 8.240 nan 0.000 0.470 201 L N 5.879 126.847 121.223 -0.424 0.000 2.275 201 L HA 0.617 4.956 4.340 -0.001 0.000 0.288 201 L C -0.904 175.856 176.870 -0.184 0.000 1.046 201 L CA -0.303 54.329 54.840 -0.347 0.000 0.805 201 L CB 0.310 42.092 42.059 -0.462 0.000 1.193 201 L HN 0.597 nan 8.230 nan 0.000 0.426 202 I N 4.761 125.272 120.570 -0.100 0.000 2.474 202 I HA 0.377 4.547 4.170 -0.001 0.000 0.294 202 I C -0.484 175.613 176.117 -0.034 0.000 1.005 202 I CA -0.515 60.773 61.300 -0.020 0.000 1.113 202 I CB 1.736 39.719 38.000 -0.029 0.000 1.289 202 I HN 0.567 nan 8.210 nan 0.000 0.436 203 Q N 4.417 124.235 119.800 0.029 0.000 2.932 203 Q HA 0.250 4.590 4.340 -0.001 0.000 0.248 203 Q C 0.231 176.247 176.000 0.026 0.000 0.982 203 Q CA -0.278 55.537 55.803 0.020 0.000 0.730 203 Q CB 1.493 30.291 28.738 0.100 0.000 1.249 203 Q HN 0.669 nan 8.270 nan 0.000 0.476 204 T N 0.212 114.765 114.554 -0.003 0.000 2.777 204 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 204 T C 1.054 175.759 174.700 0.008 0.000 1.040 204 T CA 1.265 63.365 62.100 0.001 0.000 1.141 204 T CB 0.061 68.922 68.868 -0.012 0.000 0.868 204 T HN 0.411 nan 8.240 nan 0.000 0.444 205 D N 1.068 121.471 120.400 0.006 0.000 2.123 205 D HA -0.065 4.574 4.640 -0.001 0.000 0.196 205 D C 2.026 178.346 176.300 0.034 0.000 0.992 205 D CA 0.664 54.674 54.000 0.017 0.000 0.833 205 D CB -0.449 40.362 40.800 0.018 0.000 0.954 205 D HN 0.170 nan 8.370 nan 0.000 0.455 206 L N 1.001 122.255 121.223 0.051 0.000 2.027 206 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 206 L C 2.161 179.062 176.870 0.052 0.000 1.074 206 L CA 1.825 56.706 54.840 0.067 0.000 0.745 206 L CB -1.038 41.077 42.059 0.094 0.000 0.898 206 L HN -0.015 nan 8.230 nan 0.000 0.433 207 A N -0.146 122.700 122.820 0.043 0.000 1.927 207 A HA -0.332 3.988 4.320 -0.001 0.000 0.220 207 A C 2.566 180.157 177.584 0.012 0.000 1.185 207 A CA 2.253 54.304 52.037 0.024 0.000 0.639 207 A CB -0.776 18.236 19.000 0.020 0.000 0.820 207 A HN 0.564 nan 8.150 nan 0.000 0.451 208 R N -1.141 119.368 120.500 0.015 0.000 2.081 208 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 208 R C 2.183 178.493 176.300 0.017 0.000 1.131 208 R CA 2.059 58.165 56.100 0.010 0.000 0.960 208 R CB -0.638 29.666 30.300 0.007 0.000 0.856 208 R HN 0.484 nan 8.270 nan 0.000 0.436 209 T N 1.544 116.117 114.554 0.033 0.000 2.708 209 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 209 T C 1.773 176.509 174.700 0.059 0.000 1.037 209 T CA 1.436 63.570 62.100 0.056 0.000 1.146 209 T CB -0.130 68.788 68.868 0.084 0.000 0.865 209 T HN 0.182 nan 8.240 nan 0.000 0.435 210 L N 0.286 121.532 121.223 0.039 0.000 2.131 210 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 210 L C 2.611 179.456 176.870 -0.042 0.000 1.092 210 L CA 1.375 56.211 54.840 -0.007 0.000 0.759 210 L CB -0.427 41.613 42.059 -0.030 0.000 0.903 210 L HN 0.238 nan 8.230 nan 0.000 0.435 211 K N 0.078 120.463 120.400 -0.025 0.000 2.062 211 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 211 K C 2.169 178.758 176.600 -0.018 0.000 1.051 211 K CA 0.986 57.253 56.287 -0.032 0.000 0.941 211 K CB -0.023 32.462 32.500 -0.024 0.000 0.719 211 K HN 0.099 nan 8.250 nan 0.000 0.440 212 K N 1.053 121.455 120.400 0.003 0.000 2.103 212 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 212 K C 1.927 178.544 176.600 0.029 0.000 1.048 212 K CA 1.285 57.582 56.287 0.017 0.000 0.930 212 K CB -0.034 32.482 32.500 0.028 0.000 0.716 212 K HN 0.090 nan 8.250 nan 0.000 0.444 213 I N 0.453 121.044 120.570 0.035 0.000 2.202 213 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 213 I C 2.747 178.853 176.117 -0.018 0.000 1.091 213 I CA 1.156 62.481 61.300 0.042 0.000 1.368 213 I CB -0.358 37.677 38.000 0.058 0.000 1.058 213 I HN 0.348 nan 8.210 nan 0.000 0.410 214 Q N 1.632 121.389 119.800 -0.071 0.000 2.112 214 Q HA -0.314 4.025 4.340 -0.001 0.000 0.206 214 Q C 2.204 178.169 176.000 -0.059 0.000 0.987 214 Q CA 2.294 58.038 55.803 -0.098 0.000 0.858 214 Q CB -0.037 28.632 28.738 -0.115 0.000 0.905 214 Q HN 0.386 nan 8.270 nan 0.000 0.420 215 K N -0.090 120.289 120.400 -0.034 0.000 2.031 215 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 215 K C 1.345 177.941 176.600 -0.006 0.000 1.049 215 K CA 1.779 58.053 56.287 -0.020 0.000 0.939 215 K CB 0.138 32.630 32.500 -0.013 0.000 0.717 215 K HN 0.277 nan 8.250 nan 0.000 0.438 216 E N -0.419 119.787 120.200 0.010 0.000 2.460 216 E HA 0.176 4.526 4.350 -0.001 0.000 0.200 216 E C 0.692 177.317 176.600 0.042 0.000 1.011 216 E CA 0.118 56.535 56.400 0.029 0.000 0.912 216 E CB 0.800 30.528 29.700 0.045 0.000 0.953 216 E HN 0.491 nan 8.360 nan 0.000 0.494 217 G N 1.557 110.379 108.800 0.036 0.000 2.542 217 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.235 217 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.235 217 G C 0.883 175.860 174.900 0.128 0.000 1.286 217 G CA -0.101 45.033 45.100 0.057 0.000 0.904 217 G HN 0.306 nan 8.290 nan 0.000 0.577 218 A N -0.467 122.458 122.820 0.175 0.000 1.933 218 A HA 0.039 4.359 4.320 -0.001 0.000 0.218 218 A C 2.248 180.068 177.584 0.393 0.000 1.175 218 A CA 2.435 54.666 52.037 0.323 0.000 0.628 218 A CB -0.535 18.654 19.000 0.316 0.000 0.814 218 A HN 0.803 nan 8.150 nan 0.000 0.444 219 K N -0.742 119.810 120.400 0.254 0.000 2.144 219 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 219 K C 1.921 178.634 176.600 0.188 0.000 1.047 219 K CA 1.263 57.677 56.287 0.212 0.000 0.927 219 K CB -0.575 32.002 32.500 0.128 0.000 0.716 219 K HN 0.512 nan 8.250 nan 0.000 0.454 220 G N -0.099 108.799 108.800 0.164 0.000 2.501 220 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 220 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 220 G C 1.173 176.160 174.900 0.145 0.000 1.114 220 G CA 0.487 45.662 45.100 0.126 0.000 0.757 220 G HN 0.298 nan 8.290 nan 0.000 0.559 221 F N -1.266 118.681 119.950 -0.005 0.000 2.537 221 F HA 0.347 4.874 4.527 -0.001 0.000 0.277 221 F C 1.834 177.509 175.800 -0.209 0.000 1.013 221 F CA -0.067 57.832 58.000 -0.169 0.000 1.332 221 F CB 0.431 39.230 39.000 -0.334 0.000 1.108 221 F HN 0.072 nan 8.300 nan 0.000 0.679 222 Y N 0.789 121.229 120.300 0.234 0.000 2.490 222 Y HA 0.265 4.814 4.550 -0.001 0.000 0.281 222 Y C 0.212 176.146 175.900 0.057 0.000 1.174 222 Y CA 0.111 58.301 58.100 0.150 0.000 1.295 222 Y CB -0.057 38.550 38.460 0.246 0.000 1.062 222 Y HN 0.018 nan 8.280 nan 0.000 0.522 223 E N -1.770 118.518 120.200 0.146 0.000 2.445 223 E HA 0.535 4.884 4.350 -0.001 0.000 0.273 223 E C 0.206 176.822 176.600 0.026 0.000 0.961 223 E CA -0.382 56.068 56.400 0.082 0.000 0.807 223 E CB 2.201 31.961 29.700 0.100 0.000 1.362 223 E HN 0.095 nan 8.360 nan 0.000 0.453 224 G N -0.160 108.650 108.800 0.016 0.000 2.553 224 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.242 224 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.242 224 G C 0.755 175.640 174.900 -0.025 0.000 1.277 224 G CA -0.074 45.027 45.100 0.002 0.000 0.910 224 G HN 0.792 nan 8.290 nan 0.000 0.576 225 G N -1.021 107.763 108.800 -0.028 0.000 2.408 225 G HA2 0.123 4.082 3.960 -0.001 0.000 0.217 225 G HA3 0.123 4.082 3.960 -0.001 0.000 0.217 225 G C 1.911 176.766 174.900 -0.075 0.000 1.150 225 G CA 2.439 47.515 45.100 -0.040 0.000 0.776 225 G HN 1.351 nan 8.290 nan 0.000 0.542 226 V N 1.623 121.474 119.914 -0.105 0.000 2.295 226 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 226 V C 3.338 179.264 176.094 -0.280 0.000 1.049 226 V CA 2.046 64.229 62.300 -0.195 0.000 1.024 226 V CB -0.910 30.775 31.823 -0.229 0.000 0.648 226 V HN 0.468 nan 8.190 nan 0.000 0.447 227 A N -0.013 122.658 122.820 -0.249 0.000 1.940 227 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 227 A C 2.365 179.877 177.584 -0.119 0.000 1.176 227 A CA 1.831 53.743 52.037 -0.208 0.000 0.631 227 A CB -0.498 18.441 19.000 -0.102 0.000 0.814 227 A HN 0.533 nan 8.150 nan 0.000 0.446 228 R N -0.613 119.839 120.500 -0.080 0.000 2.115 228 R HA -0.030 4.309 4.340 -0.001 0.000 0.230 228 R C 2.405 178.671 176.300 -0.057 0.000 1.111 228 R CA 1.052 57.123 56.100 -0.049 0.000 0.976 228 R CB -0.400 29.882 30.300 -0.030 0.000 0.870 228 R HN 0.522 nan 8.270 nan 0.000 0.445 229 A N 1.316 124.087 122.820 -0.082 0.000 1.897 229 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 229 A C 2.129 179.663 177.584 -0.082 0.000 1.181 229 A CA 0.962 52.955 52.037 -0.073 0.000 0.620 229 A CB -0.342 18.612 19.000 -0.077 0.000 0.821 229 A HN 0.138 nan 8.150 nan 0.000 0.443 230 I N -0.807 119.684 120.570 -0.131 0.000 2.226 230 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 230 I C 2.818 178.898 176.117 -0.060 0.000 1.100 230 I CA 1.476 62.702 61.300 -0.123 0.000 1.374 230 I CB -0.269 37.599 38.000 -0.220 0.000 1.057 230 I HN 0.377 nan 8.210 nan 0.000 0.413 231 S N 0.601 116.273 115.700 -0.047 0.000 2.356 231 S HA -0.251 4.219 4.470 -0.001 0.000 0.223 231 S C 2.158 176.759 174.600 0.003 0.000 1.032 231 S CA 1.669 59.866 58.200 -0.005 0.000 1.005 231 S CB -0.165 63.037 63.200 0.005 0.000 0.867 231 S HN 0.319 nan 8.310 nan 0.000 0.449 232 K N -0.309 120.085 120.400 -0.010 0.000 2.057 232 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 232 K C 1.930 178.524 176.600 -0.009 0.000 1.050 232 K CA 1.752 58.036 56.287 -0.004 0.000 0.935 232 K CB -0.395 32.099 32.500 -0.010 0.000 0.715 232 K HN 0.390 nan 8.250 nan 0.000 0.439 233 T N 0.076 114.618 114.554 -0.021 0.000 2.896 233 T HA 0.002 4.352 4.350 -0.001 0.000 0.263 233 T C 1.708 176.389 174.700 -0.031 0.000 1.050 233 T CA 1.169 63.254 62.100 -0.025 0.000 1.140 233 T CB 0.023 68.874 68.868 -0.029 0.000 0.877 233 T HN 0.338 nan 8.240 nan 0.000 0.457 234 A N 0.476 123.280 122.820 -0.028 0.000 2.169 234 A HA 0.237 4.557 4.320 -0.001 0.000 0.210 234 A C 0.610 178.171 177.584 -0.038 0.000 1.168 234 A CA 0.030 52.044 52.037 -0.038 0.000 0.813 234 A CB 0.128 19.115 19.000 -0.022 0.000 0.861 234 A HN 0.243 nan 8.150 nan 0.000 0.481 235 K N -0.734 119.668 120.400 0.004 0.000 3.181 235 K HA -0.145 4.175 4.320 -0.001 0.000 0.269 235 K C -0.656 176.010 176.600 0.109 0.000 1.097 235 K CA 0.827 57.150 56.287 0.060 0.000 0.783 235 K CB -2.585 29.949 32.500 0.057 0.000 1.267 235 K HN 0.599 nan 8.250 nan 0.000 0.484 236 I N 0.931 121.555 120.570 0.090 0.000 2.474 236 I HA 0.142 4.311 4.170 -0.001 0.000 0.294 236 I C 1.069 177.258 176.117 0.120 0.000 1.005 236 I CA -0.878 60.497 61.300 0.125 0.000 1.113 236 I CB 1.960 40.019 38.000 0.099 0.000 1.289 236 I HN 0.256 nan 8.210 nan 0.000 0.436 237 S N 5.471 121.261 115.700 0.149 0.000 2.584 237 S HA 0.223 4.693 4.470 -0.001 0.000 0.270 237 S C 1.087 175.742 174.600 0.092 0.000 1.346 237 S CA -0.506 57.763 58.200 0.115 0.000 1.018 237 S CB 0.859 64.130 63.200 0.118 0.000 0.899 237 S HN 0.606 nan 8.310 nan 0.000 0.542 238 L N 0.674 121.938 121.223 0.068 0.000 2.083 238 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 238 L C 2.785 179.702 176.870 0.078 0.000 1.083 238 L CA 1.395 56.272 54.840 0.062 0.000 0.752 238 L CB -0.533 41.552 42.059 0.043 0.000 0.899 238 L HN 0.717 nan 8.230 nan 0.000 0.433 239 E N -0.078 120.163 120.200 0.068 0.000 2.150 239 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 239 E C 1.702 178.356 176.600 0.089 0.000 0.985 239 E CA 1.053 57.491 56.400 0.063 0.000 0.814 239 E CB -0.133 29.585 29.700 0.031 0.000 0.752 239 E HN 0.469 nan 8.360 nan 0.000 0.466 240 D N 0.542 121.008 120.400 0.110 0.000 2.097 240 D HA -0.092 4.548 4.640 -0.001 0.000 0.195 240 D C 2.037 178.452 176.300 0.192 0.000 0.989 240 D CA 0.735 54.823 54.000 0.146 0.000 0.827 240 D CB -0.176 40.725 40.800 0.169 0.000 0.966 240 D HN 0.132 nan 8.370 nan 0.000 0.456 241 I N 0.439 121.126 120.570 0.195 0.000 2.163 241 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 241 I C 2.300 178.620 176.117 0.338 0.000 1.085 241 I CA 1.120 62.587 61.300 0.277 0.000 1.347 241 I CB -0.174 37.935 38.000 0.180 0.000 1.044 241 I HN -0.056 nan 8.210 nan 0.000 0.408 242 K N 0.915 121.448 120.400 0.222 0.000 2.147 242 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 242 K C 1.832 178.504 176.600 0.121 0.000 1.049 242 K CA 1.366 57.762 56.287 0.181 0.000 0.936 242 K CB -0.236 32.336 32.500 0.121 0.000 0.722 242 K HN 0.407 nan 8.250 nan 0.000 0.446 243 G N -0.409 108.459 108.800 0.114 0.000 3.088 243 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.212 243 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.212 243 G C -0.178 174.742 174.900 0.034 0.000 1.173 243 G CA -0.400 44.735 45.100 0.059 0.000 0.779 243 G HN 0.315 nan 8.290 nan 0.000 0.540 244 Y N 1.353 121.641 120.300 -0.021 0.000 2.717 244 Y HA 0.321 4.870 4.550 -0.001 0.000 0.330 244 Y C 0.194 176.035 175.900 -0.098 0.000 1.217 244 Y CA 0.347 58.420 58.100 -0.045 0.000 1.506 244 Y CB 0.489 38.909 38.460 -0.066 0.000 1.268 244 Y HN -0.067 nan 8.280 nan 0.000 0.561 245 K N 4.214 124.033 120.400 -0.968 0.000 2.427 245 K HA 0.492 4.812 4.320 -0.001 0.000 0.252 245 K C -1.304 174.856 176.600 -0.734 0.000 0.931 245 K CA -0.731 55.189 56.287 -0.611 0.000 0.793 245 K CB 1.968 34.284 32.500 -0.305 0.000 1.211 245 K HN 0.460 nan 8.250 nan 0.000 0.426 246 V N 2.713 122.436 119.914 -0.318 0.000 2.924 246 V HA 0.126 4.246 4.120 -0.001 0.000 0.305 246 V C 0.082 176.024 176.094 -0.253 0.000 1.073 246 V CA -0.058 62.131 62.300 -0.185 0.000 1.098 246 V CB 1.004 32.701 31.823 -0.211 0.000 1.000 246 V HN 0.628 nan 8.190 nan 0.000 0.484 247 E N 2.137 122.232 120.200 -0.176 0.000 2.187 247 E HA 0.473 4.823 4.350 -0.001 0.000 0.268 247 E C -1.128 175.382 176.600 -0.150 0.000 0.896 247 E CA -0.482 55.834 56.400 -0.139 0.000 0.766 247 E CB 2.146 31.819 29.700 -0.045 0.000 1.142 247 E HN 0.383 nan 8.360 nan 0.000 0.408 248 V N 3.784 123.614 119.914 -0.140 0.000 2.472 248 V HA 0.531 4.650 4.120 -0.001 0.000 0.290 248 V C 0.260 176.365 176.094 0.019 0.000 1.037 248 V CA -0.597 61.657 62.300 -0.075 0.000 0.908 248 V CB 1.354 33.147 31.823 -0.049 0.000 0.985 248 V HN 0.512 nan 8.190 nan 0.000 0.454 249 R N 2.387 122.938 120.500 0.085 0.000 2.774 249 R HA 0.535 4.875 4.340 -0.001 0.000 0.272 249 R C -1.191 175.172 176.300 0.106 0.000 1.000 249 R CA -1.205 54.955 56.100 0.100 0.000 0.906 249 R CB 1.838 32.217 30.300 0.132 0.000 1.227 249 R HN 0.382 nan 8.270 nan 0.000 0.468 250 K N 2.219 122.654 120.400 0.058 0.000 2.298 250 K HA 0.269 4.589 4.320 -0.001 0.000 0.280 250 K C -2.314 174.297 176.600 0.017 0.000 1.032 250 K CA -2.039 54.279 56.287 0.051 0.000 0.958 250 K CB 0.652 33.174 32.500 0.037 0.000 0.978 250 K HN 0.302 nan 8.250 nan 0.000 0.472 251 P HA -0.012 nan 4.420 nan 0.000 0.267 251 P C -0.459 176.824 177.300 -0.029 0.000 1.200 251 P CA -0.300 62.793 63.100 -0.012 0.000 0.772 251 P CB 0.416 32.189 31.700 0.121 0.000 0.855 252 V N 3.804 123.658 119.914 -0.101 0.000 2.485 252 V HA 0.006 4.126 4.120 -0.001 0.000 0.287 252 V C 0.754 176.805 176.094 -0.072 0.000 1.022 252 V CA 0.566 62.810 62.300 -0.092 0.000 1.067 252 V CB -0.630 31.117 31.823 -0.127 0.000 0.967 252 V HN 0.444 nan 8.190 nan 0.000 0.479 253 K N 3.640 123.992 120.400 -0.080 0.000 2.206 253 K HA 0.735 5.055 4.320 -0.001 0.000 0.264 253 K C 0.368 176.877 176.600 -0.153 0.000 0.967 253 K CA -0.126 56.060 56.287 -0.168 0.000 0.844 253 K CB 2.000 34.423 32.500 -0.128 0.000 1.099 253 K HN 0.874 nan 8.250 nan 0.000 0.441 254 G N 1.384 110.074 108.800 -0.183 0.000 2.911 254 G HA2 0.442 4.401 3.960 -0.001 0.000 0.299 254 G HA3 0.442 4.401 3.960 -0.001 0.000 0.299 254 G C -1.590 173.258 174.900 -0.087 0.000 1.283 254 G CA -0.869 44.170 45.100 -0.101 0.000 0.805 254 G HN 0.715 nan 8.290 nan 0.000 0.548 255 N N -2.180 116.517 118.700 -0.005 0.000 2.329 255 N HA 0.678 5.417 4.740 -0.001 0.000 0.282 255 N C -1.250 174.361 175.510 0.167 0.000 1.198 255 N CA -0.810 52.273 53.050 0.055 0.000 0.790 255 N CB 2.576 41.079 38.487 0.026 0.000 1.579 255 N HN 0.785 nan 8.380 nan 0.000 0.475 259 Y N 2.635 122.911 120.300 -0.040 0.000 2.319 259 Y HA 0.386 4.935 4.550 -0.001 0.000 0.328 259 Y C 0.126 176.020 175.900 -0.010 0.000 1.133 259 Y CA -0.524 57.578 58.100 0.004 0.000 1.265 259 Y CB 0.776 39.269 38.460 0.055 0.000 1.218 259 Y HN -0.032 nan 8.280 nan 0.000 0.508 260 D N 2.853 123.322 120.400 0.114 0.000 2.383 260 D HA 0.174 4.814 4.640 -0.001 0.000 0.252 260 D C -0.542 175.712 176.300 -0.077 0.000 1.166 260 D CA 0.125 54.091 54.000 -0.056 0.000 0.879 260 D CB 1.371 42.108 40.800 -0.105 0.000 1.164 260 D HN 0.340 nan 8.370 nan 0.000 0.462 261 V N 2.119 121.917 119.914 -0.193 0.000 2.417 261 V HA 0.494 4.613 4.120 -0.001 0.000 0.291 261 V C -1.393 174.498 176.094 -0.337 0.000 1.024 261 V CA -0.637 61.577 62.300 -0.145 0.000 0.861 261 V CB 0.805 32.609 31.823 -0.031 0.000 0.985 261 V HN 0.288 nan 8.190 nan 0.000 0.436 262 Y N 3.688 123.991 120.300 0.005 0.000 2.360 262 Y HA 0.814 5.364 4.550 -0.001 0.000 0.337 262 Y C 0.727 176.596 175.900 -0.052 0.000 1.039 262 Y CA -0.101 57.987 58.100 -0.020 0.000 1.109 262 Y CB 2.183 40.641 38.460 -0.004 0.000 1.201 262 Y HN 0.935 nan 8.280 nan 0.000 0.458 263 T N 0.863 115.433 114.554 0.027 0.000 2.671 263 T HA 0.747 5.097 4.350 -0.001 0.000 0.300 263 T C -1.502 173.046 174.700 -0.253 0.000 1.238 263 T CA -0.617 61.436 62.100 -0.077 0.000 1.020 263 T CB 0.764 69.583 68.868 -0.082 0.000 1.503 263 T HN 0.723 nan 8.240 nan 0.000 0.497 264 A N 3.548 126.148 122.820 -0.367 0.000 2.347 264 A HA 0.641 4.961 4.320 -0.001 0.000 0.287 264 A C -2.377 174.894 177.584 -0.522 0.000 1.199 264 A CA -1.220 50.338 52.037 -0.799 0.000 0.851 264 A CB -0.259 18.355 19.000 -0.643 0.000 1.118 264 A HN 0.590 nan 8.150 nan 0.000 0.525 265 P HA 0.280 nan 4.420 nan 0.000 0.274 265 P C -2.767 174.459 177.300 -0.122 0.000 1.256 265 P CA -1.682 61.255 63.100 -0.273 0.000 0.795 265 P CB -0.401 31.160 31.700 -0.232 0.000 1.038 266 P HA 0.020 nan 4.420 nan 0.000 0.266 266 P C -1.534 175.821 177.300 0.092 0.000 1.193 266 P CA -0.476 62.632 63.100 0.014 0.000 0.770 266 P CB -0.747 30.941 31.700 -0.020 0.000 0.836 267 P HA 0.057 nan 4.420 nan 0.000 0.255 267 P C -0.195 177.087 177.300 -0.030 0.000 1.301 267 P CA 0.351 63.474 63.100 0.038 0.000 0.817 267 P CB 0.078 31.773 31.700 -0.008 0.000 1.259 268 F N 0.155 120.048 119.950 -0.094 0.000 2.362 268 F HA 0.227 4.754 4.527 -0.001 0.000 0.311 268 F C 1.601 177.314 175.800 -0.145 0.000 1.161 268 F CA -0.387 57.544 58.000 -0.115 0.000 1.085 268 F CB 0.613 39.522 39.000 -0.152 0.000 1.311 268 F HN -0.302 nan 8.300 nan 0.000 0.524 269 S N -0.067 115.662 115.700 0.048 0.000 2.581 269 S HA 0.151 4.621 4.470 -0.001 0.000 0.245 269 S C 1.412 175.978 174.600 -0.056 0.000 1.115 269 S CA -0.040 58.131 58.200 -0.048 0.000 1.093 269 S CB 0.289 63.425 63.200 -0.106 0.000 0.853 269 S HN 0.904 nan 8.310 nan 0.000 0.479 270 G N 1.530 110.290 108.800 -0.067 0.000 2.469 270 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 270 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 270 G C 1.333 176.175 174.900 -0.096 0.000 1.136 270 G CA 1.110 46.152 45.100 -0.097 0.000 0.759 270 G HN 0.451 nan 8.290 nan 0.000 0.562 271 V N 0.975 120.829 119.914 -0.100 0.000 2.233 271 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 271 V C 3.176 179.225 176.094 -0.074 0.000 1.050 271 V CA 2.537 64.778 62.300 -0.099 0.000 1.010 271 V CB -1.122 30.633 31.823 -0.113 0.000 0.637 271 V HN 0.426 nan 8.190 nan 0.000 0.444 272 T N 0.544 115.056 114.554 -0.069 0.000 2.699 272 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 272 T C 1.859 176.545 174.700 -0.023 0.000 1.036 272 T CA 2.092 64.167 62.100 -0.042 0.000 1.147 272 T CB -0.419 68.393 68.868 -0.093 0.000 0.862 272 T HN 0.317 nan 8.240 nan 0.000 0.446 273 L N 0.691 121.886 121.223 -0.048 0.000 2.017 273 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 273 L C 2.199 179.012 176.870 -0.097 0.000 1.073 273 L CA 1.532 56.338 54.840 -0.056 0.000 0.745 273 L CB -0.755 41.266 42.059 -0.064 0.000 0.894 273 L HN 0.240 nan 8.230 nan 0.000 0.432 274 L N -0.910 120.252 121.223 -0.101 0.000 2.093 274 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 274 L C 1.555 178.377 176.870 -0.079 0.000 1.085 274 L CA 0.624 55.393 54.840 -0.119 0.000 0.755 274 L CB -0.084 41.918 42.059 -0.094 0.000 0.904 274 L HN 0.473 nan 8.230 nan 0.000 0.435 278 K N 0.738 121.149 120.400 0.018 0.000 2.243 278 K HA 0.157 4.477 4.320 -0.001 0.000 0.201 278 K C 1.886 178.559 176.600 0.123 0.000 1.051 278 K CA 0.786 57.168 56.287 0.159 0.000 0.970 278 K CB 0.286 32.859 32.500 0.121 0.000 0.755 278 K HN 0.167 nan 8.250 nan 0.000 0.465 279 L N 0.114 121.381 121.223 0.074 0.000 2.056 279 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 279 L C 2.424 179.335 176.870 0.068 0.000 1.078 279 L CA 1.115 55.990 54.840 0.059 0.000 0.749 279 L CB -0.403 41.677 42.059 0.034 0.000 0.901 279 L HN 0.193 nan 8.230 nan 0.000 0.433 280 A N 0.666 123.532 122.820 0.076 0.000 1.969 280 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 280 A C 2.149 179.822 177.584 0.148 0.000 1.169 280 A CA 1.662 53.754 52.037 0.091 0.000 0.635 280 A CB -0.428 18.621 19.000 0.083 0.000 0.810 280 A HN 0.624 nan 8.150 nan 0.000 0.445 281 E N -0.175 120.148 120.200 0.205 0.000 2.152 281 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 281 E C 1.941 178.607 176.600 0.109 0.000 0.983 281 E CA 1.223 57.728 56.400 0.176 0.000 0.818 281 E CB -0.214 29.598 29.700 0.187 0.000 0.758 281 E HN 0.560 nan 8.360 nan 0.000 0.467 282 K N 1.448 121.907 120.400 0.099 0.000 1.984 282 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 282 K C 1.248 177.884 176.600 0.060 0.000 1.046 282 K CA 1.566 57.893 56.287 0.068 0.000 0.934 282 K CB 0.040 32.575 32.500 0.058 0.000 0.717 282 K HN 0.117 nan 8.250 nan 0.000 0.438 283 K N 1.529 121.964 120.400 0.059 0.000 3.100 283 K HA 0.074 4.394 4.320 -0.001 0.000 0.256 283 K C -1.011 175.632 176.600 0.072 0.000 1.146 283 K CA -0.032 56.286 56.287 0.052 0.000 1.233 283 K CB 0.073 32.592 32.500 0.033 0.000 1.226 283 K HN 0.059 nan 8.250 nan 0.000 0.442 284 E N 1.232 121.490 120.200 0.096 0.000 1.124 284 E HA -0.192 4.158 4.350 -0.001 0.000 0.243 284 E C 0.898 177.602 176.600 0.173 0.000 0.458 284 E CA 0.336 56.823 56.400 0.146 0.000 0.777 284 E CB -0.725 29.063 29.700 0.146 0.000 0.918 284 E HN 0.338 nan 8.360 nan 0.000 0.290 285 V N 1.951 121.968 119.914 0.171 0.000 3.241 285 V HA -0.245 3.875 4.120 -0.001 0.000 0.269 285 V C 1.445 177.765 176.094 0.376 0.000 1.151 285 V CA 1.328 63.738 62.300 0.183 0.000 1.158 285 V CB -0.530 31.313 31.823 0.032 0.000 0.764 285 V HN 0.762 nan 8.190 nan 0.000 0.508 286 Y N 1.628 122.084 120.300 0.261 0.000 2.274 286 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 286 Y C 2.256 178.247 175.900 0.150 0.000 1.145 286 Y CA 2.072 60.316 58.100 0.241 0.000 1.203 286 Y CB -0.160 38.393 38.460 0.154 0.000 0.984 286 Y HN 0.295 nan 8.280 nan 0.000 0.533 287 K N -0.211 120.244 120.400 0.092 0.000 2.519 287 K HA -0.118 4.201 4.320 -0.001 0.000 0.196 287 K C 0.471 177.097 176.600 0.042 0.000 1.041 287 K CA 1.194 57.489 56.287 0.013 0.000 0.954 287 K CB 0.039 32.586 32.500 0.078 0.000 0.774 287 K HN 0.328 nan 8.250 nan 0.000 0.480 288 D N -0.392 120.077 120.400 0.115 0.000 2.431 288 D HA -0.024 4.616 4.640 -0.001 0.000 0.213 288 D C 1.298 177.680 176.300 0.137 0.000 1.130 288 D CA 0.078 54.225 54.000 0.245 0.000 0.834 288 D CB 0.574 41.527 40.800 0.256 0.000 0.985 288 D HN -0.104 nan 8.370 nan 0.000 0.504 289 V N 1.276 121.070 119.914 -0.200 0.000 2.392 289 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 289 V C 1.240 177.051 176.094 -0.471 0.000 1.059 289 V CA 1.935 63.841 62.300 -0.657 0.000 1.051 289 V CB 0.010 31.309 31.823 -0.873 0.000 0.658 289 V HN 0.052 nan 8.190 nan 0.000 0.455 290 D N -1.428 118.713 120.400 -0.430 0.000 2.347 290 D HA -0.006 4.634 4.640 -0.001 0.000 0.215 290 D C 0.511 176.528 176.300 -0.472 0.000 0.976 290 D CA 0.592 54.319 54.000 -0.455 0.000 0.884 290 D CB -0.239 40.256 40.800 -0.508 0.000 0.915 290 D HN 0.622 nan 8.370 nan 0.000 0.526 291 H N 0.472 119.501 119.070 -0.068 0.000 2.661 291 H HA 0.187 4.743 4.556 -0.001 0.000 0.290 291 H C 0.993 176.334 175.328 0.020 0.000 1.082 291 H CA -0.187 55.850 56.048 -0.018 0.000 1.234 291 H CB 1.268 31.027 29.762 -0.005 0.000 1.387 291 H HN -0.224 nan 8.280 nan 0.000 0.476 292 T N 2.757 117.364 114.554 0.088 0.000 2.665 292 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 292 T C 2.194 176.971 174.700 0.127 0.000 1.035 292 T CA 1.891 64.046 62.100 0.092 0.000 1.151 292 T CB 0.039 68.936 68.868 0.048 0.000 0.862 292 T HN 0.737 nan 8.240 nan 0.000 0.438 293 A N 0.814 123.693 122.820 0.099 0.000 1.930 293 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 293 A C 2.525 180.154 177.584 0.074 0.000 1.175 293 A CA 2.125 54.205 52.037 0.071 0.000 0.627 293 A CB -1.088 17.940 19.000 0.046 0.000 0.815 293 A HN 0.538 nan 8.150 nan 0.000 0.443 294 T N -1.215 113.399 114.554 0.100 0.000 2.643 294 T HA -0.081 4.268 4.350 -0.001 0.000 0.264 294 T C 1.154 175.925 174.700 0.118 0.000 1.045 294 T CA 1.250 63.403 62.100 0.087 0.000 1.155 294 T CB -0.514 68.406 68.868 0.087 0.000 0.863 294 T HN 0.416 nan 8.240 nan 0.000 0.420 301 E N 1.137 121.283 120.200 -0.090 0.000 2.051 301 E HA 0.109 4.458 4.350 -0.001 0.000 0.189 301 E C 1.917 178.477 176.600 -0.066 0.000 0.979 301 E CA 1.314 57.672 56.400 -0.069 0.000 0.803 301 E CB 0.062 29.731 29.700 -0.052 0.000 0.761 301 E HN 0.320 nan 8.360 nan 0.000 0.451 302 I N 1.711 122.239 120.570 -0.070 0.000 2.335 302 I HA -0.271 3.899 4.170 -0.001 0.000 0.251 302 I C 2.712 178.799 176.117 -0.052 0.000 1.129 302 I CA 1.297 62.568 61.300 -0.050 0.000 1.402 302 I CB -0.393 37.574 38.000 -0.054 0.000 1.069 302 I HN 0.146 nan 8.210 nan 0.000 0.424 303 S N 1.665 117.296 115.700 -0.115 0.000 2.395 303 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 303 S C 2.162 176.621 174.600 -0.237 0.000 1.027 303 S CA 0.538 58.614 58.200 -0.207 0.000 0.965 303 S CB -0.299 62.685 63.200 -0.359 0.000 0.812 303 S HN 0.521 nan 8.310 nan 0.000 0.482 304 R N 1.092 121.490 120.500 -0.169 0.000 2.115 304 R HA 0.152 4.491 4.340 -0.001 0.000 0.226 304 R C 2.175 178.482 176.300 0.012 0.000 1.100 304 R CA 1.178 57.229 56.100 -0.081 0.000 0.980 304 R CB -0.869 29.386 30.300 -0.075 0.000 0.875 304 R HN 0.427 nan 8.270 nan 0.000 0.445 305 I N 2.021 122.593 120.570 0.004 0.000 2.118 305 I HA -0.305 3.865 4.170 -0.001 0.000 0.241 305 I C 2.717 178.880 176.117 0.076 0.000 1.070 305 I CA 1.873 63.190 61.300 0.028 0.000 1.327 305 I CB -0.457 37.551 38.000 0.012 0.000 1.034 305 I HN 0.373 nan 8.210 nan 0.000 0.405 306 A N -0.567 122.320 122.820 0.111 0.000 1.970 306 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 306 A C 2.146 179.864 177.584 0.223 0.000 1.170 306 A CA 0.999 53.132 52.037 0.160 0.000 0.645 306 A CB -0.819 18.277 19.000 0.160 0.000 0.816 306 A HN 0.438 nan 8.150 nan 0.000 0.447 307 Y N -0.545 119.752 120.300 -0.005 0.000 2.263 307 Y HA -0.201 4.349 4.550 -0.001 0.000 0.292 307 Y C 2.815 178.714 175.900 -0.003 0.000 1.130 307 Y CA 1.238 59.333 58.100 -0.008 0.000 1.179 307 Y CB -0.012 38.441 38.460 -0.013 0.000 0.998 307 Y HN 0.419 nan 8.280 nan 0.000 0.532 308 Q N 0.753 120.651 119.800 0.164 0.000 2.030 308 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 308 Q C 1.632 177.672 176.000 0.068 0.000 0.986 308 Q CA 2.204 58.060 55.803 0.087 0.000 0.843 308 Q CB -0.243 28.531 28.738 0.060 0.000 0.904 308 Q HN 0.428 nan 8.270 nan 0.000 0.420 309 D N -0.094 120.353 120.400 0.079 0.000 2.106 309 D HA -0.235 4.405 4.640 -0.001 0.000 0.191 309 D C 2.053 178.387 176.300 0.057 0.000 0.997 309 D CA 1.782 55.833 54.000 0.085 0.000 0.834 309 D CB -0.189 40.687 40.800 0.126 0.000 0.956 309 D HN 0.195 nan 8.370 nan 0.000 0.448 310 R N 0.371 120.888 120.500 0.028 0.000 2.119 310 R HA -0.215 4.125 4.340 -0.001 0.000 0.246 310 R C 2.226 178.511 176.300 -0.025 0.000 1.146 310 R CA 1.736 57.821 56.100 -0.026 0.000 0.962 310 R CB -0.180 30.062 30.300 -0.097 0.000 0.863 310 R HN 0.143 nan 8.270 nan 0.000 0.442 311 K N 0.973 121.369 120.400 -0.007 0.000 2.062 311 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 311 K C 1.661 178.263 176.600 0.002 0.000 1.051 311 K CA 1.670 57.953 56.287 -0.006 0.000 0.941 311 K CB 0.021 32.527 32.500 0.010 0.000 0.719 311 K HN 0.250 nan 8.250 nan 0.000 0.440 312 K N -0.419 119.991 120.400 0.016 0.000 2.522 312 K HA 0.010 4.330 4.320 -0.001 0.000 0.194 312 K C 0.344 176.955 176.600 0.019 0.000 1.026 312 K CA 0.721 57.019 56.287 0.018 0.000 1.119 312 K CB -0.024 32.491 32.500 0.025 0.000 0.856 312 K HN 0.187 nan 8.250 nan 0.000 0.513 313 N N 0.698 119.404 118.700 0.011 0.000 2.236 313 N HA 0.128 4.867 4.740 -0.001 0.000 0.196 313 N C 0.713 176.217 175.510 -0.011 0.000 1.114 313 N CA 0.046 53.097 53.050 0.002 0.000 0.859 313 N CB 0.293 38.776 38.487 -0.007 0.000 0.982 313 N HN 0.207 nan 8.380 nan 0.000 0.493 314 L N -1.228 119.988 121.223 -0.012 0.000 2.878 314 L HA 0.421 4.760 4.340 -0.001 0.000 0.253 314 L C 1.040 177.905 176.870 -0.009 0.000 1.135 314 L CA -0.283 54.548 54.840 -0.016 0.000 0.943 314 L CB 0.538 42.581 42.059 -0.027 0.000 1.307 314 L HN -0.081 nan 8.230 nan 0.000 0.545 324 P HA 0.012 nan 4.420 nan 0.000 0.218 324 P C 1.150 178.367 177.300 -0.138 0.000 1.149 324 P CA 0.658 63.682 63.100 -0.127 0.000 0.817 324 P CB 0.297 31.932 31.700 -0.107 0.000 0.785 325 N N -0.652 117.988 118.700 -0.101 0.000 2.223 325 N HA -0.101 4.639 4.740 -0.001 0.000 0.185 325 N C 0.788 176.238 175.510 -0.100 0.000 1.016 325 N CA 0.752 53.749 53.050 -0.088 0.000 0.863 325 N CB -0.048 38.406 38.487 -0.056 0.000 0.983 325 N HN 0.182 nan 8.380 nan 0.000 0.429 329 S N -0.237 115.473 115.700 0.017 0.000 2.576 329 S HA 0.195 4.664 4.470 -0.001 0.000 0.276 329 S C 0.808 175.464 174.600 0.093 0.000 1.339 329 S CA 0.452 58.682 58.200 0.050 0.000 1.039 329 S CB 1.231 64.460 63.200 0.048 0.000 0.902 329 S HN 0.339 nan 8.310 nan 0.000 0.516 330 D N 1.205 121.645 120.400 0.066 0.000 2.172 330 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 330 D C 1.792 178.132 176.300 0.066 0.000 0.999 330 D CA 1.795 55.833 54.000 0.064 0.000 0.856 330 D CB -0.076 40.751 40.800 0.044 0.000 0.934 330 D HN 0.784 nan 8.370 nan 0.000 0.453 331 K N -0.679 119.762 120.400 0.069 0.000 2.057 331 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 331 K C 2.134 178.780 176.600 0.076 0.000 1.050 331 K CA 0.811 57.133 56.287 0.060 0.000 0.935 331 K CB -0.229 32.303 32.500 0.054 0.000 0.715 331 K HN 0.230 nan 8.250 nan 0.000 0.439 332 Y N 0.922 121.223 120.300 0.002 0.000 2.200 332 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 332 Y C 1.787 177.689 175.900 0.003 0.000 1.137 332 Y CA 1.570 59.671 58.100 0.001 0.000 1.163 332 Y CB -0.006 38.453 38.460 -0.002 0.000 0.988 332 Y HN 0.015 nan 8.280 nan 0.000 0.518 333 I N -0.799 119.891 120.570 0.200 0.000 2.179 333 I HA -0.339 3.831 4.170 -0.001 0.000 0.242 333 I C 2.649 178.771 176.117 0.009 0.000 1.088 333 I CA 1.520 62.888 61.300 0.114 0.000 1.357 333 I CB -0.612 37.465 38.000 0.127 0.000 1.051 333 I HN 0.113 nan 8.210 nan 0.000 0.409 334 S N -0.026 115.680 115.700 0.010 0.000 2.393 334 S HA -0.223 4.246 4.470 -0.001 0.000 0.234 334 S C 1.225 175.790 174.600 -0.059 0.000 1.064 334 S CA 1.958 60.148 58.200 -0.016 0.000 1.088 334 S CB -0.696 62.500 63.200 -0.006 0.000 0.939 334 S HN 0.674 nan 8.310 nan 0.000 0.448 337 K N 0.000 120.369 120.400 -0.052 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 337 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 337 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543