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 1dew_1_A DATA FIRST_RESID 41 DATA SEQUENCE GPALYEDPPD HKTSPSGKPA TLKICSWNVD GLRAWIKKKG LDWVKEEAPD DATA SEQUENCE ILCLQETKCS ENKLPAELQE LPGLSHQYWS APSDKEGYSG VGLLSRQCPL DATA SEQUENCE KVSYGIGDEE HDQEGRVIVA EFDSFVLVTA YVPNAGRGLV RLEYRQRWDE DATA SEQUENCE AFRKFLKGLA SRKPLVLCGD LNVAHEEIDL RNPKGNKKNA GFTPQERQGF DATA SEQUENCE GELLQAVPLA DSFRHLYPNT PYAYTFWTYM MNARSKNVGW RLDYFLLSHS DATA SEQUENCE LLPALCDSKI RSKALGSDHC PITLYLAL 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 41 G C 0.000 174.859 174.900 -0.068 0.000 0.946 41 G CA 0.000 45.084 45.100 -0.028 0.000 0.502 42 P HA 0.687 nan 4.420 nan 0.000 0.295 42 P C -0.397 176.816 177.300 -0.145 0.000 1.354 42 P CA -0.332 62.715 63.100 -0.088 0.000 0.814 42 P CB 1.788 33.457 31.700 -0.052 0.000 0.935 43 A N 4.908 127.593 122.820 -0.226 0.000 3.297 43 A HA 0.344 4.661 4.320 -0.005 0.000 0.304 43 A C 0.391 177.859 177.584 -0.194 0.000 0.963 43 A CA -0.607 51.215 52.037 -0.359 0.000 0.935 43 A CB -0.145 18.220 19.000 -1.058 0.000 1.093 43 A HN 0.504 nan 8.150 nan 0.000 0.480 44 L N 0.150 121.342 121.223 -0.051 0.000 2.489 44 L HA 0.048 4.385 4.340 -0.005 0.000 0.285 44 L C 0.091 177.051 176.870 0.150 0.000 1.259 44 L CA 0.512 55.376 54.840 0.041 0.000 0.828 44 L CB 0.212 42.280 42.059 0.015 0.000 1.094 44 L HN 0.631 nan 8.230 nan 0.000 0.524 45 Y N 0.707 121.029 120.300 0.035 0.000 2.406 45 Y HA 0.348 4.892 4.550 -0.009 0.000 0.340 45 Y C -0.625 175.297 175.900 0.036 0.000 0.975 45 Y CA -0.952 57.181 58.100 0.055 0.000 1.056 45 Y CB 1.722 40.219 38.460 0.062 0.000 1.210 45 Y HN 0.489 nan 8.280 nan 0.000 0.448 46 E N 4.309 124.188 120.200 -0.535 0.000 2.207 46 E HA 0.198 4.545 4.350 -0.005 0.000 0.250 46 E C -1.619 174.613 176.600 -0.613 0.000 0.890 46 E CA -0.595 55.574 56.400 -0.386 0.000 0.749 46 E CB 0.549 30.129 29.700 -0.201 0.000 1.193 46 E HN 0.616 nan 8.360 nan 0.000 0.423 47 D N 5.677 125.828 120.400 -0.415 0.000 2.451 47 D HA 0.039 4.676 4.640 -0.005 0.000 0.254 47 D C -1.827 174.406 176.300 -0.111 0.000 1.204 47 D CA -0.935 52.949 54.000 -0.193 0.000 0.896 47 D CB 0.676 41.562 40.800 0.144 0.000 1.136 47 D HN 0.284 nan 8.370 nan 0.000 0.499 48 P HA 0.053 nan 4.420 nan 0.000 0.267 48 P C -2.502 174.825 177.300 0.044 0.000 1.195 48 P CA -0.866 62.213 63.100 -0.034 0.000 0.773 48 P CB -0.264 31.428 31.700 -0.013 0.000 0.837 49 P HA 0.028 nan 4.420 nan 0.000 0.270 49 P C -0.562 176.794 177.300 0.093 0.000 1.227 49 P CA 0.388 63.527 63.100 0.064 0.000 0.788 49 P CB 0.109 31.836 31.700 0.045 0.000 0.926 50 D N 0.235 120.668 120.400 0.055 0.000 2.338 50 D HA 0.061 4.697 4.640 -0.005 0.000 0.255 50 D C -0.068 176.171 176.300 -0.101 0.000 1.237 50 D CA 0.443 54.436 54.000 -0.012 0.000 0.883 50 D CB -0.567 40.189 40.800 -0.072 0.000 1.087 50 D HN 0.337 nan 8.370 nan 0.000 0.485 51 H N 1.999 120.982 119.070 -0.146 0.000 2.872 51 H HA 0.175 4.728 4.556 -0.006 0.000 0.273 51 H C 0.333 175.494 175.328 -0.279 0.000 1.205 51 H CA -0.313 55.649 56.048 -0.143 0.000 1.342 51 H CB 0.351 30.089 29.762 -0.039 0.000 1.469 51 H HN 0.169 nan 8.280 nan 0.000 0.487 52 K N 3.189 123.310 120.400 -0.465 0.000 2.520 52 K HA 0.080 4.396 4.320 -0.005 0.000 0.205 52 K C -0.210 176.239 176.600 -0.252 0.000 1.035 52 K CA 0.092 56.115 56.287 -0.440 0.000 1.188 52 K CB 0.247 32.487 32.500 -0.432 0.000 0.894 52 K HN 0.535 nan 8.250 nan 0.000 0.497 53 T N -1.822 112.581 114.554 -0.252 0.000 2.861 53 T HA 0.310 4.657 4.350 -0.005 0.000 0.287 53 T C 0.234 174.966 174.700 0.054 0.000 1.003 53 T CA -0.989 61.038 62.100 -0.122 0.000 0.977 53 T CB 1.801 70.560 68.868 -0.182 0.000 0.996 53 T HN 0.081 nan 8.240 nan 0.000 0.448 54 S N 2.284 118.005 115.700 0.035 0.000 2.617 54 S HA 0.319 4.786 4.470 -0.005 0.000 0.259 54 S C -1.735 172.901 174.600 0.060 0.000 1.301 54 S CA -1.036 57.194 58.200 0.050 0.000 0.984 54 S CB 0.005 63.215 63.200 0.016 0.000 0.954 54 S HN 0.495 nan 8.310 nan 0.000 0.572 55 P HA 0.066 nan 4.420 nan 0.000 0.228 55 P C 0.524 177.837 177.300 0.022 0.000 1.151 55 P CA 0.839 63.957 63.100 0.029 0.000 0.770 55 P CB -0.018 31.694 31.700 0.020 0.000 0.786 56 S N -1.968 113.742 115.700 0.018 0.000 2.572 56 S HA 0.347 4.814 4.470 -0.005 0.000 0.228 56 S C 1.563 176.167 174.600 0.007 0.000 0.963 56 S CA 0.337 58.543 58.200 0.009 0.000 0.939 56 S CB -0.243 62.959 63.200 0.004 0.000 0.804 56 S HN 0.290 nan 8.310 nan 0.000 0.480 57 G N 1.982 110.789 108.800 0.012 0.000 2.184 57 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.264 57 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.264 57 G C -0.041 174.851 174.900 -0.013 0.000 0.975 57 G CA 0.052 45.151 45.100 -0.001 0.000 0.642 57 G HN 0.362 nan 8.290 nan 0.000 0.536 58 K N 1.608 122.004 120.400 -0.008 0.000 2.401 58 K HA 0.344 4.661 4.320 -0.005 0.000 0.278 58 K C -1.963 174.625 176.600 -0.020 0.000 1.018 58 K CA -2.065 54.215 56.287 -0.012 0.000 0.981 58 K CB 0.622 33.117 32.500 -0.009 0.000 0.933 58 K HN 0.314 nan 8.250 nan 0.000 0.477 59 P HA 0.126 nan 4.420 nan 0.000 0.278 59 P C -0.744 176.545 177.300 -0.018 0.000 1.238 59 P CA -0.523 62.556 63.100 -0.034 0.000 0.794 59 P CB 0.898 32.579 31.700 -0.031 0.000 0.955 60 A N 2.708 125.519 122.820 -0.015 0.000 2.477 60 A HA 0.332 4.649 4.320 -0.005 0.000 0.246 60 A C 1.334 178.940 177.584 0.036 0.000 1.078 60 A CA 0.523 52.578 52.037 0.029 0.000 0.770 60 A CB -0.506 18.553 19.000 0.098 0.000 1.011 60 A HN 0.671 nan 8.150 nan 0.000 0.494 61 T N 0.140 114.705 114.554 0.018 0.000 2.987 61 T HA 0.311 4.658 4.350 -0.005 0.000 0.248 61 T C 0.217 174.913 174.700 -0.006 0.000 0.997 61 T CA 0.066 62.171 62.100 0.007 0.000 1.013 61 T CB -0.165 68.699 68.868 -0.007 0.000 1.077 61 T HN 0.421 nan 8.240 nan 0.000 0.483 62 L N 1.536 122.734 121.223 -0.042 0.000 2.334 62 L HA 0.705 5.042 4.340 -0.005 0.000 0.276 62 L C -0.761 176.039 176.870 -0.116 0.000 1.014 62 L CA -0.806 53.977 54.840 -0.095 0.000 0.815 62 L CB 1.823 43.765 42.059 -0.194 0.000 1.268 62 L HN 0.147 nan 8.230 nan 0.000 0.428 63 K N 5.857 126.169 120.400 -0.147 0.000 2.656 63 K HA 0.503 4.820 4.320 -0.005 0.000 0.241 63 K C -1.704 174.790 176.600 -0.177 0.000 0.967 63 K CA -0.358 55.764 56.287 -0.275 0.000 0.946 63 K CB 0.768 33.096 32.500 -0.288 0.000 1.164 63 K HN 0.639 nan 8.250 nan 0.000 0.459 64 I N 3.848 124.306 120.570 -0.187 0.000 2.354 64 I HA 0.285 4.452 4.170 -0.005 0.000 0.292 64 I C -0.223 175.995 176.117 0.169 0.000 0.989 64 I CA -1.020 60.291 61.300 0.019 0.000 1.188 64 I CB 1.532 39.593 38.000 0.101 0.000 1.342 64 I HN 0.595 nan 8.210 nan 0.000 0.457 65 C N 5.252 124.729 119.300 0.295 0.000 2.411 65 C HA 0.722 5.178 4.460 -0.005 0.000 0.330 65 C C 0.185 175.426 174.990 0.418 0.000 1.224 65 C CA -0.064 59.201 59.018 0.411 0.000 1.770 65 C CB 1.246 29.218 27.740 0.387 0.000 2.297 65 C HN 0.835 nan 8.230 nan 0.000 0.507 66 S N 4.017 119.922 115.700 0.341 0.000 2.566 66 S HA 0.891 5.357 4.470 -0.005 0.000 0.298 66 S C -1.888 172.823 174.600 0.185 0.000 1.083 66 S CA -0.291 57.989 58.200 0.133 0.000 0.978 66 S CB 1.370 64.439 63.200 -0.219 0.000 1.073 66 S HN 0.869 nan 8.310 nan 0.000 0.491 67 W N 4.547 125.792 121.300 -0.090 0.000 4.000 67 W HA 0.305 4.959 4.660 -0.009 0.000 0.302 67 W C -1.641 174.704 176.519 -0.289 0.000 1.206 67 W CA -0.899 56.346 57.345 -0.167 0.000 1.286 67 W CB 0.738 30.100 29.460 -0.163 0.000 1.234 67 W HN 0.695 nan 8.180 nan 0.000 0.477 68 N N 3.931 122.668 118.700 0.063 0.000 2.415 68 N HA 0.167 4.904 4.740 -0.005 0.000 0.246 68 N C 0.848 176.153 175.510 -0.342 0.000 1.078 68 N CA 0.239 53.108 53.050 -0.300 0.000 0.942 68 N CB 1.419 39.522 38.487 -0.641 0.000 1.140 68 N HN 0.355 nan 8.380 nan 0.000 0.501 69 V N 0.532 120.052 119.914 -0.657 0.000 3.129 69 V HA 0.061 4.178 4.120 -0.005 0.000 0.259 69 V C 0.541 176.386 176.094 -0.416 0.000 1.116 69 V CA 0.841 62.579 62.300 -0.936 0.000 1.127 69 V CB -1.014 29.902 31.823 -1.511 0.000 0.742 69 V HN 0.778 nan 8.190 nan 0.000 0.474 70 D N 0.837 121.065 120.400 -0.287 0.000 2.705 70 D HA 0.087 4.724 4.640 -0.005 0.000 0.240 70 D C 0.430 176.682 176.300 -0.081 0.000 1.137 70 D CA 1.506 55.435 54.000 -0.117 0.000 0.677 70 D CB -1.528 39.314 40.800 0.071 0.000 1.049 70 D HN 1.980 nan 8.370 nan 0.000 0.427 71 G N 0.025 108.734 108.800 -0.151 0.000 3.035 71 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.674 71 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.674 71 G C 0.576 175.450 174.900 -0.044 0.000 1.159 71 G CA -0.040 45.008 45.100 -0.086 0.000 1.098 71 G HN 0.813 nan 8.290 nan 0.000 0.473 72 L N 2.333 123.513 121.223 -0.072 0.000 2.043 72 L HA -0.001 4.336 4.340 -0.005 0.000 0.212 72 L C 2.764 179.698 176.870 0.106 0.000 1.075 72 L CA 3.018 57.873 54.840 0.025 0.000 0.752 72 L CB -0.443 41.585 42.059 -0.052 0.000 0.891 72 L HN 0.657 nan 8.230 nan 0.000 0.432 73 R N -0.434 120.076 120.500 0.018 0.000 2.082 73 R HA -0.109 4.228 4.340 -0.005 0.000 0.234 73 R C 2.316 178.636 176.300 0.034 0.000 1.136 73 R CA 1.884 57.989 56.100 0.009 0.000 0.935 73 R CB -0.980 29.306 30.300 -0.022 0.000 0.842 73 R HN 0.559 nan 8.270 nan 0.000 0.430 74 A N -0.629 122.216 122.820 0.043 0.000 1.902 74 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 74 A C 2.028 179.665 177.584 0.089 0.000 1.181 74 A CA 1.512 53.578 52.037 0.049 0.000 0.623 74 A CB -1.139 17.887 19.000 0.045 0.000 0.818 74 A HN 0.664 nan 8.150 nan 0.000 0.443 75 W N 0.876 122.118 121.300 -0.096 0.000 2.321 75 W HA -0.221 4.434 4.660 -0.009 0.000 0.306 75 W C 1.761 178.217 176.519 -0.106 0.000 1.217 75 W CA 2.033 59.296 57.345 -0.137 0.000 1.257 75 W CB -0.366 28.944 29.460 -0.251 0.000 1.145 75 W HN 0.319 nan 8.180 nan 0.000 0.509 76 I N 0.760 121.267 120.570 -0.105 0.000 2.226 76 I HA -0.351 3.815 4.170 -0.005 0.000 0.245 76 I C 2.372 178.364 176.117 -0.208 0.000 1.100 76 I CA 1.766 62.899 61.300 -0.279 0.000 1.374 76 I CB -0.678 37.261 38.000 -0.101 0.000 1.057 76 I HN -0.022 nan 8.210 nan 0.000 0.413 77 K N 0.988 121.325 120.400 -0.105 0.000 2.097 77 K HA -0.167 4.150 4.320 -0.005 0.000 0.206 77 K C 1.417 177.967 176.600 -0.083 0.000 1.049 77 K CA 1.205 57.447 56.287 -0.075 0.000 0.933 77 K CB -0.140 32.336 32.500 -0.039 0.000 0.717 77 K HN 0.179 nan 8.250 nan 0.000 0.442 78 K N 1.181 121.525 120.400 -0.095 0.000 2.665 78 K HA 0.064 4.381 4.320 -0.005 0.000 0.214 78 K C -0.537 175.987 176.600 -0.127 0.000 1.032 78 K CA 0.132 56.377 56.287 -0.070 0.000 1.198 78 K CB 0.054 32.554 32.500 0.001 0.000 0.941 78 K HN 0.048 nan 8.250 nan 0.000 0.491 79 K N -1.493 118.801 120.400 -0.176 0.000 3.016 79 K HA -0.242 4.074 4.320 -0.005 0.000 0.262 79 K C 1.026 177.466 176.600 -0.267 0.000 1.043 79 K CA 0.306 56.489 56.287 -0.173 0.000 0.761 79 K CB -1.811 30.660 32.500 -0.048 0.000 1.230 79 K HN 0.583 nan 8.250 nan 0.000 0.485 80 G N 0.823 109.184 108.800 -0.731 0.000 2.402 80 G HA2 -0.189 3.767 3.960 -0.005 0.000 0.216 80 G HA3 -0.189 3.767 3.960 -0.005 0.000 0.216 80 G C 1.286 175.762 174.900 -0.706 0.000 1.162 80 G CA 0.746 45.150 45.100 -1.161 0.000 0.777 80 G HN 0.258 nan 8.290 nan 0.000 0.539 81 L N 0.498 121.251 121.223 -0.783 0.000 2.131 81 L HA -0.058 4.279 4.340 -0.005 0.000 0.210 81 L C 2.375 179.238 176.870 -0.012 0.000 1.092 81 L CA 0.881 55.563 54.840 -0.264 0.000 0.759 81 L CB -0.260 41.680 42.059 -0.199 0.000 0.903 81 L HN 0.099 nan 8.230 nan 0.000 0.435 82 D N -0.964 119.421 120.400 -0.024 0.000 2.144 82 D HA -0.233 4.403 4.640 -0.005 0.000 0.199 82 D C 1.710 178.097 176.300 0.145 0.000 0.984 82 D CA 1.032 55.061 54.000 0.049 0.000 0.834 82 D CB -0.175 40.644 40.800 0.032 0.000 0.955 82 D HN 0.423 nan 8.370 nan 0.000 0.465 83 W N 1.183 122.525 121.300 0.071 0.000 2.388 83 W HA -0.153 4.506 4.660 -0.002 0.000 0.294 83 W C 1.926 178.572 176.519 0.212 0.000 1.212 83 W CA 0.904 58.352 57.345 0.173 0.000 1.271 83 W CB -0.094 29.553 29.460 0.311 0.000 1.126 83 W HN -0.255 nan 8.180 nan 0.000 0.535 84 V N 1.261 121.497 119.914 0.536 0.000 2.626 84 V HA -0.279 3.838 4.120 -0.005 0.000 0.252 84 V C 2.090 178.243 176.094 0.098 0.000 1.067 84 V CA 2.069 64.609 62.300 0.399 0.000 1.081 84 V CB -0.787 31.367 31.823 0.551 0.000 0.686 84 V HN 0.169 nan 8.190 nan 0.000 0.468 85 K N -0.285 120.149 120.400 0.057 0.000 2.103 85 K HA -0.139 4.177 4.320 -0.005 0.000 0.204 85 K C 2.200 178.759 176.600 -0.069 0.000 1.052 85 K CA 1.172 57.462 56.287 0.006 0.000 0.945 85 K CB -0.084 32.424 32.500 0.013 0.000 0.722 85 K HN 0.347 nan 8.250 nan 0.000 0.443 86 E N 0.967 121.077 120.200 -0.151 0.000 2.047 86 E HA -0.140 4.206 4.350 -0.005 0.000 0.191 86 E C 1.889 178.312 176.600 -0.294 0.000 0.987 86 E CA 1.055 57.319 56.400 -0.226 0.000 0.799 86 E CB 0.003 29.520 29.700 -0.305 0.000 0.752 86 E HN 0.158 nan 8.360 nan 0.000 0.449 87 E N -0.087 119.825 120.200 -0.480 0.000 2.077 87 E HA -0.086 4.261 4.350 -0.005 0.000 0.193 87 E C 0.450 176.952 176.600 -0.164 0.000 0.989 87 E CA 1.045 57.203 56.400 -0.403 0.000 0.800 87 E CB -0.227 29.155 29.700 -0.531 0.000 0.746 87 E HN 0.188 nan 8.360 nan 0.000 0.452 88 A N 1.780 124.540 122.820 -0.100 0.000 2.578 88 A HA -0.142 4.174 4.320 -0.005 0.000 0.298 88 A C -2.060 175.520 177.584 -0.007 0.000 1.472 88 A CA 0.562 52.583 52.037 -0.026 0.000 0.734 88 A CB -1.826 17.159 19.000 -0.026 0.000 1.091 88 A HN 0.118 nan 8.150 nan 0.000 0.426 89 P HA 0.327 nan 4.420 nan 0.000 0.276 89 P C 0.131 177.455 177.300 0.041 0.000 1.244 89 P CA -0.220 62.893 63.100 0.021 0.000 0.801 89 P CB 0.724 32.474 31.700 0.084 0.000 1.006 90 D N 0.289 120.701 120.400 0.021 0.000 2.249 90 D HA 0.105 4.742 4.640 -0.005 0.000 0.205 90 D C 0.825 177.167 176.300 0.070 0.000 0.962 90 D CA 1.284 55.305 54.000 0.035 0.000 0.860 90 D CB 0.349 41.148 40.800 -0.001 0.000 0.955 90 D HN 0.374 nan 8.370 nan 0.000 0.505 91 I N 0.368 120.985 120.570 0.078 0.000 2.802 91 I HA 0.341 4.508 4.170 -0.005 0.000 0.298 91 I C -1.301 174.916 176.117 0.166 0.000 1.176 91 I CA -1.125 60.251 61.300 0.128 0.000 1.025 91 I CB 3.049 41.119 38.000 0.116 0.000 1.243 91 I HN -0.242 nan 8.210 nan 0.000 0.424 92 L N 5.422 126.756 121.223 0.184 0.000 2.436 92 L HA 0.670 5.007 4.340 -0.005 0.000 0.268 92 L C -1.491 175.483 176.870 0.172 0.000 0.974 92 L CA 0.122 55.093 54.840 0.220 0.000 0.826 92 L CB 1.681 43.893 42.059 0.255 0.000 1.291 92 L HN 0.715 nan 8.230 nan 0.000 0.406 93 C N 5.603 125.011 119.300 0.179 0.000 2.340 93 C HA 0.699 5.156 4.460 -0.005 0.000 0.323 93 C C -0.308 174.729 174.990 0.077 0.000 1.260 93 C CA -0.951 58.137 59.018 0.117 0.000 1.464 93 C CB 0.632 28.447 27.740 0.124 0.000 2.156 93 C HN 0.707 nan 8.230 nan 0.000 0.476 94 L N 3.305 124.541 121.223 0.022 0.000 2.346 94 L HA 0.646 4.982 4.340 -0.005 0.000 0.276 94 L C -0.492 176.330 176.870 -0.079 0.000 1.006 94 L CA -0.444 54.350 54.840 -0.078 0.000 0.817 94 L CB 1.314 43.309 42.059 -0.107 0.000 1.272 94 L HN 0.575 nan 8.230 nan 0.000 0.421 95 Q N 0.826 120.511 119.800 -0.192 0.000 2.351 95 Q HA 0.394 4.731 4.340 -0.005 0.000 0.273 95 Q C -0.842 174.870 176.000 -0.479 0.000 1.077 95 Q CA -0.821 54.825 55.803 -0.261 0.000 0.843 95 Q CB 1.692 30.305 28.738 -0.208 0.000 1.367 95 Q HN 0.420 nan 8.270 nan 0.000 0.449 96 E N 0.314 120.112 120.200 -0.669 0.000 2.230 96 E HA -0.248 4.099 4.350 -0.005 0.000 0.206 96 E C 0.119 176.490 176.600 -0.381 0.000 1.309 96 E CA 0.700 56.705 56.400 -0.659 0.000 0.697 96 E CB -1.090 28.144 29.700 -0.778 0.000 1.146 96 E HN 0.911 nan 8.360 nan 0.000 0.363 97 T N -2.170 112.231 114.554 -0.256 0.000 2.857 97 T HA -0.125 4.222 4.350 -0.005 0.000 0.266 97 T C 0.966 175.569 174.700 -0.161 0.000 1.048 97 T CA 0.924 62.920 62.100 -0.172 0.000 1.139 97 T CB -0.074 68.754 68.868 -0.066 0.000 0.874 97 T HN 0.401 nan 8.240 nan 0.000 0.455 98 K N -0.028 120.275 120.400 -0.162 0.000 3.035 98 K HA -0.158 4.159 4.320 -0.005 0.000 0.262 98 K C -0.459 176.084 176.600 -0.095 0.000 1.024 98 K CA 0.309 56.525 56.287 -0.118 0.000 0.748 98 K CB -2.332 30.105 32.500 -0.105 0.000 1.247 98 K HN 0.597 nan 8.250 nan 0.000 0.482 99 C N 0.074 119.304 119.300 -0.116 0.000 2.608 99 C HA 0.440 4.897 4.460 -0.005 0.000 0.325 99 C C 0.681 175.576 174.990 -0.159 0.000 1.147 99 C CA -0.515 58.420 59.018 -0.139 0.000 1.359 99 C CB 1.764 29.392 27.740 -0.186 0.000 1.912 99 C HN 0.507 nan 8.230 nan 0.000 0.466 100 S N 2.502 118.125 115.700 -0.128 0.000 2.580 100 S HA 0.135 4.601 4.470 -0.005 0.000 0.266 100 S C 1.102 175.590 174.600 -0.188 0.000 1.354 100 S CA 0.281 58.410 58.200 -0.119 0.000 1.008 100 S CB 0.602 63.753 63.200 -0.083 0.000 0.898 100 S HN 0.858 nan 8.310 nan 0.000 0.555 101 E N 0.961 121.064 120.200 -0.162 0.000 2.170 101 E HA -0.090 4.257 4.350 -0.005 0.000 0.191 101 E C 1.535 178.045 176.600 -0.151 0.000 0.981 101 E CA 0.678 56.954 56.400 -0.207 0.000 0.830 101 E CB -0.137 29.494 29.700 -0.114 0.000 0.775 101 E HN 0.768 nan 8.360 nan 0.000 0.470 102 N N 1.137 119.779 118.700 -0.098 0.000 2.571 102 N HA -0.119 4.617 4.740 -0.005 0.000 0.189 102 N C 0.733 176.195 175.510 -0.080 0.000 1.154 102 N CA 0.644 53.651 53.050 -0.071 0.000 0.907 102 N CB 0.130 38.589 38.487 -0.048 0.000 0.977 102 N HN 0.059 nan 8.380 nan 0.000 0.449 103 K N 0.309 120.644 120.400 -0.109 0.000 2.506 103 K HA 0.330 4.647 4.320 -0.005 0.000 0.204 103 K C -0.238 176.279 176.600 -0.138 0.000 1.045 103 K CA -0.284 55.941 56.287 -0.103 0.000 1.074 103 K CB 0.828 33.276 32.500 -0.087 0.000 0.842 103 K HN 0.046 nan 8.250 nan 0.000 0.514 104 L N 2.973 124.082 121.223 -0.189 0.000 2.410 104 L HA 0.158 4.495 4.340 -0.005 0.000 0.273 104 L C -2.047 174.740 176.870 -0.139 0.000 1.152 104 L CA -1.821 52.871 54.840 -0.246 0.000 0.855 104 L CB -0.060 41.776 42.059 -0.372 0.000 1.129 104 L HN -0.136 nan 8.230 nan 0.000 0.463 105 P HA -0.018 nan 4.420 nan 0.000 0.267 105 P C 0.153 177.435 177.300 -0.030 0.000 1.200 105 P CA -0.074 62.993 63.100 -0.054 0.000 0.772 105 P CB 0.825 32.504 31.700 -0.036 0.000 0.855 106 A N 2.447 125.255 122.820 -0.020 0.000 2.172 106 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 106 A C 1.715 179.304 177.584 0.007 0.000 1.154 106 A CA 1.214 53.248 52.037 -0.006 0.000 0.701 106 A CB -0.780 18.215 19.000 -0.008 0.000 0.789 106 A HN 0.535 nan 8.150 nan 0.000 0.465 107 E N -0.107 120.096 120.200 0.006 0.000 2.338 107 E HA -0.052 4.295 4.350 -0.005 0.000 0.197 107 E C 1.585 178.212 176.600 0.046 0.000 1.007 107 E CA 0.476 56.884 56.400 0.013 0.000 0.849 107 E CB -0.312 29.384 29.700 -0.006 0.000 0.774 107 E HN 0.701 nan 8.360 nan 0.000 0.506 108 L N 0.688 121.953 121.223 0.069 0.000 2.217 108 L HA -0.118 4.219 4.340 -0.005 0.000 0.211 108 L C 2.204 179.136 176.870 0.103 0.000 1.107 108 L CA 0.872 55.789 54.840 0.129 0.000 0.783 108 L CB -0.452 41.718 42.059 0.186 0.000 0.919 108 L HN 0.247 nan 8.230 nan 0.000 0.442 109 Q N 1.505 121.345 119.800 0.066 0.000 2.466 109 Q HA -0.121 4.215 4.340 -0.005 0.000 0.210 109 Q C 0.520 176.541 176.000 0.035 0.000 0.961 109 Q CA 0.508 56.339 55.803 0.047 0.000 0.953 109 Q CB -0.153 28.605 28.738 0.033 0.000 1.011 109 Q HN 0.681 nan 8.270 nan 0.000 0.516 110 E N 0.843 121.067 120.200 0.039 0.000 2.723 110 E HA 0.270 4.617 4.350 -0.005 0.000 0.219 110 E C -0.607 176.015 176.600 0.037 0.000 1.060 110 E CA -0.317 56.101 56.400 0.029 0.000 1.291 110 E CB 0.213 29.925 29.700 0.021 0.000 1.265 110 E HN 0.280 nan 8.360 nan 0.000 0.438 111 L N 1.760 123.010 121.223 0.044 0.000 2.529 111 L HA 0.306 4.643 4.340 -0.005 0.000 0.246 111 L C -1.752 175.133 176.870 0.025 0.000 1.394 111 L CA -1.657 53.213 54.840 0.051 0.000 0.906 111 L CB 1.188 43.299 42.059 0.086 0.000 1.170 111 L HN 0.038 nan 8.230 nan 0.000 0.501 112 P HA -0.164 nan 4.420 nan 0.000 0.218 112 P C 1.336 178.628 177.300 -0.014 0.000 1.148 112 P CA 1.373 64.469 63.100 -0.007 0.000 0.822 112 P CB 0.385 32.085 31.700 0.001 0.000 0.784 113 G N -0.728 108.078 108.800 0.010 0.000 2.744 113 G HA2 0.065 4.022 3.960 -0.005 0.000 0.211 113 G HA3 0.065 4.022 3.960 -0.005 0.000 0.211 113 G C 0.945 175.864 174.900 0.031 0.000 1.143 113 G CA 0.058 45.170 45.100 0.021 0.000 0.788 113 G HN 0.263 nan 8.290 nan 0.000 0.534 114 L N 1.396 122.634 121.223 0.025 0.000 2.861 114 L HA 0.181 4.518 4.340 -0.005 0.000 0.290 114 L C 1.575 178.438 176.870 -0.011 0.000 1.346 114 L CA -0.150 54.717 54.840 0.044 0.000 0.779 114 L CB 1.222 43.336 42.059 0.092 0.000 1.143 114 L HN 0.191 nan 8.230 nan 0.000 0.548 115 S N -2.642 112.983 115.700 -0.125 0.000 2.561 115 S HA -0.011 4.455 4.470 -0.005 0.000 0.225 115 S C 0.583 175.026 174.600 -0.261 0.000 0.977 115 S CA 0.235 58.313 58.200 -0.203 0.000 0.926 115 S CB -0.435 62.604 63.200 -0.269 0.000 0.769 115 S HN 0.537 nan 8.310 nan 0.000 0.533 116 H N 2.018 121.083 119.070 -0.008 0.000 2.746 116 H HA 0.434 4.987 4.556 -0.006 0.000 0.269 116 H C -0.520 174.624 175.328 -0.306 0.000 1.248 116 H CA -0.486 55.500 56.048 -0.104 0.000 1.258 116 H CB 0.344 30.179 29.762 0.122 0.000 1.441 116 H HN 0.437 nan 8.280 nan 0.000 0.508 117 Q N 2.915 122.462 119.800 -0.423 0.000 2.307 117 Q HA 0.341 4.678 4.340 -0.005 0.000 0.262 117 Q C -1.029 174.402 176.000 -0.948 0.000 0.961 117 Q CA -0.722 54.746 55.803 -0.558 0.000 0.882 117 Q CB 1.800 30.413 28.738 -0.209 0.000 1.264 117 Q HN 0.573 nan 8.270 nan 0.000 0.446 118 Y N 0.757 120.753 120.300 -0.506 0.000 2.429 118 Y HA 0.584 5.131 4.550 -0.006 0.000 0.342 118 Y C -0.742 174.815 175.900 -0.571 0.000 1.004 118 Y CA -0.743 57.180 58.100 -0.295 0.000 1.075 118 Y CB 1.452 39.891 38.460 -0.036 0.000 1.214 118 Y HN 0.571 nan 8.280 nan 0.000 0.455 119 W N 0.185 121.661 121.300 0.293 0.000 3.033 119 W HA 0.674 5.330 4.660 -0.007 0.000 0.336 119 W C -0.770 175.801 176.519 0.087 0.000 1.173 119 W CA -0.889 56.551 57.345 0.159 0.000 1.185 119 W CB 2.162 31.658 29.460 0.060 0.000 1.425 119 W HN 0.309 nan 8.180 nan 0.000 0.536 120 S N 1.305 117.206 115.700 0.334 0.000 2.672 120 S HA 0.847 5.314 4.470 -0.005 0.000 0.291 120 S C -1.032 173.638 174.600 0.117 0.000 1.145 120 S CA -0.367 57.922 58.200 0.149 0.000 1.013 120 S CB 0.526 63.855 63.200 0.214 0.000 1.017 120 S HN 0.660 nan 8.310 nan 0.000 0.487 121 A N 5.214 128.063 122.820 0.049 0.000 2.423 121 A HA 0.939 5.255 4.320 -0.005 0.000 0.304 121 A C -2.986 174.618 177.584 0.033 0.000 1.104 121 A CA -1.899 50.157 52.037 0.032 0.000 0.757 121 A CB 0.674 19.677 19.000 0.005 0.000 1.313 121 A HN 0.597 nan 8.150 nan 0.000 0.423 122 P HA 0.183 nan 4.420 nan 0.000 0.269 122 P C 0.694 178.019 177.300 0.042 0.000 1.215 122 P CA 0.051 63.195 63.100 0.073 0.000 0.780 122 P CB 0.789 32.573 31.700 0.139 0.000 0.898 123 S N 0.487 116.207 115.700 0.034 0.000 2.402 123 S HA -0.099 4.368 4.470 -0.005 0.000 0.229 123 S C 0.823 175.427 174.600 0.006 0.000 1.021 123 S CA 1.370 59.579 58.200 0.014 0.000 0.974 123 S CB -0.282 62.925 63.200 0.012 0.000 0.800 123 S HN 0.580 nan 8.310 nan 0.000 0.484 124 D N -0.282 120.122 120.400 0.007 0.000 2.415 124 D HA 0.141 4.778 4.640 -0.005 0.000 0.269 124 D C 0.605 176.900 176.300 -0.008 0.000 1.099 124 D CA 0.313 54.309 54.000 -0.007 0.000 0.865 124 D CB 0.168 40.957 40.800 -0.019 0.000 1.359 124 D HN 0.263 nan 8.370 nan 0.000 0.506 125 K N 2.417 122.820 120.400 0.005 0.000 2.183 125 K HA 0.154 4.471 4.320 -0.005 0.000 0.272 125 K C 0.368 177.001 176.600 0.055 0.000 1.113 125 K CA -0.218 56.071 56.287 0.003 0.000 0.949 125 K CB -0.348 32.121 32.500 -0.052 0.000 1.365 125 K HN -0.069 nan 8.250 nan 0.000 0.420 126 E N 0.564 120.779 120.200 0.024 0.000 2.442 126 E HA 0.183 4.530 4.350 -0.005 0.000 0.262 126 E C 1.036 177.664 176.600 0.046 0.000 1.004 126 E CA 1.459 57.873 56.400 0.024 0.000 0.928 126 E CB 0.777 30.477 29.700 0.000 0.000 0.937 126 E HN 1.000 nan 8.360 nan 0.000 0.446 127 G N 2.951 111.771 108.800 0.033 0.000 2.273 127 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.280 127 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.280 127 G C -0.524 174.433 174.900 0.094 0.000 1.047 127 G CA 1.007 46.126 45.100 0.032 0.000 0.869 127 G HN 0.490 nan 8.290 nan 0.000 0.502 128 Y N -0.368 119.907 120.300 -0.042 0.000 2.524 128 Y HA 0.600 5.146 4.550 -0.006 0.000 0.347 128 Y C 0.701 176.581 175.900 -0.034 0.000 1.005 128 Y CA 0.388 58.466 58.100 -0.035 0.000 1.025 128 Y CB 1.662 40.108 38.460 -0.024 0.000 1.275 128 Y HN 1.109 nan 8.280 nan 0.000 0.460 129 S N 2.595 117.766 115.700 -0.881 0.000 3.736 129 S HA 0.033 4.500 4.470 -0.005 0.000 0.627 129 S C 0.050 174.454 174.600 -0.326 0.000 2.426 129 S CA 2.426 60.239 58.200 -0.644 0.000 4.022 129 S CB -1.808 61.051 63.200 -0.568 0.000 0.237 129 S HN 2.785 nan 8.310 nan 0.000 0.967 130 G N -1.003 107.700 108.800 -0.163 0.000 2.784 130 G HA2 0.438 4.395 3.960 -0.005 0.000 0.686 130 G HA3 0.438 4.395 3.960 -0.005 0.000 0.686 130 G C -0.523 174.361 174.900 -0.028 0.000 1.156 130 G CA -0.071 44.992 45.100 -0.063 0.000 0.757 130 G HN 2.106 nan 8.290 nan 0.000 0.642 131 V N -0.107 119.865 119.914 0.098 0.000 3.114 131 V HA 1.081 5.198 4.120 -0.005 0.000 0.308 131 V C 0.476 176.729 176.094 0.265 0.000 1.168 131 V CA 0.003 62.383 62.300 0.134 0.000 1.015 131 V CB 1.798 33.699 31.823 0.131 0.000 1.050 131 V HN 2.570 nan 8.190 nan 0.000 0.433 132 G N 1.026 109.938 108.800 0.186 0.000 2.660 132 G HA2 0.740 4.696 3.960 -0.005 0.000 0.294 132 G HA3 0.740 4.696 3.960 -0.005 0.000 0.294 132 G C -2.091 172.715 174.900 -0.156 0.000 1.369 132 G CA -0.844 44.238 45.100 -0.031 0.000 0.912 132 G HN 1.249 nan 8.290 nan 0.000 0.479 133 L N 0.804 121.844 121.223 -0.305 0.000 2.476 133 L HA 0.645 4.981 4.340 -0.005 0.000 0.269 133 L C -1.617 175.185 176.870 -0.115 0.000 0.965 133 L CA -0.821 53.974 54.840 -0.075 0.000 0.845 133 L CB 1.736 43.842 42.059 0.078 0.000 1.259 133 L HN 0.355 nan 8.230 nan 0.000 0.403 134 L N 4.117 125.323 121.223 -0.029 0.000 2.305 134 L HA 0.610 4.947 4.340 -0.005 0.000 0.284 134 L C -0.041 176.920 176.870 0.151 0.000 1.013 134 L CA 0.130 54.978 54.840 0.013 0.000 0.819 134 L CB 1.626 43.700 42.059 0.025 0.000 1.227 134 L HN 0.500 nan 8.230 nan 0.000 0.417 135 S N 2.303 118.142 115.700 0.232 0.000 2.536 135 S HA 0.529 4.996 4.470 -0.005 0.000 0.298 135 S C 0.910 175.700 174.600 0.317 0.000 1.083 135 S CA -0.626 57.766 58.200 0.319 0.000 0.995 135 S CB 1.504 64.995 63.200 0.486 0.000 1.058 135 S HN 0.758 nan 8.310 nan 0.000 0.488 136 R N 2.195 122.857 120.500 0.271 0.000 2.066 136 R HA 0.159 4.496 4.340 -0.005 0.000 0.224 136 R C 0.107 176.644 176.300 0.396 0.000 1.122 136 R CA 0.813 57.044 56.100 0.217 0.000 0.974 136 R CB -0.108 30.276 30.300 0.140 0.000 0.871 136 R HN 0.701 nan 8.270 nan 0.000 0.435 137 Q N 0.062 120.111 119.800 0.415 0.000 2.226 137 Q HA 0.223 4.560 4.340 -0.005 0.000 0.256 137 Q C -1.096 175.036 176.000 0.221 0.000 0.962 137 Q CA -0.826 55.194 55.803 0.363 0.000 0.887 137 Q CB 2.489 31.402 28.738 0.292 0.000 1.282 137 Q HN 0.221 nan 8.270 nan 0.000 0.449 138 C N 3.371 122.579 119.300 -0.154 0.000 2.566 138 C HA 0.356 4.813 4.460 -0.005 0.000 0.393 138 C C -2.073 172.779 174.990 -0.230 0.000 1.309 138 C CA -1.320 57.446 59.018 -0.420 0.000 1.801 138 C CB -0.626 26.866 27.740 -0.413 0.000 2.493 138 C HN 0.557 nan 8.230 nan 0.000 0.575 139 P HA 0.162 nan 4.420 nan 0.000 0.274 139 P C 0.845 177.821 177.300 -0.541 0.000 1.231 139 P CA -0.202 62.386 63.100 -0.853 0.000 0.790 139 P CB 0.506 31.590 31.700 -1.026 0.000 0.951 140 L N 0.139 121.050 121.223 -0.520 0.000 2.017 140 L HA -0.072 4.265 4.340 -0.005 0.000 0.208 140 L C 1.268 177.960 176.870 -0.297 0.000 1.073 140 L CA 1.575 56.228 54.840 -0.312 0.000 0.745 140 L CB -0.380 41.532 42.059 -0.246 0.000 0.894 140 L HN 0.451 nan 8.230 nan 0.000 0.432 141 K N -0.488 119.688 120.400 -0.374 0.000 2.527 141 K HA 0.522 4.839 4.320 -0.005 0.000 0.260 141 K C -1.764 174.584 176.600 -0.420 0.000 0.937 141 K CA -0.494 55.600 56.287 -0.322 0.000 0.826 141 K CB 2.837 35.199 32.500 -0.231 0.000 1.359 141 K HN -0.278 nan 8.250 nan 0.000 0.434 142 V N 1.915 121.573 119.914 -0.426 0.000 2.656 142 V HA 0.539 4.656 4.120 -0.005 0.000 0.307 142 V C -0.751 175.020 176.094 -0.539 0.000 1.051 142 V CA -0.603 61.359 62.300 -0.562 0.000 0.893 142 V CB 1.966 33.305 31.823 -0.806 0.000 0.999 142 V HN 0.840 nan 8.190 nan 0.000 0.426 143 S N 2.420 117.764 115.700 -0.593 0.000 2.595 143 S HA 0.822 5.289 4.470 -0.005 0.000 0.281 143 S C -1.747 172.478 174.600 -0.625 0.000 1.117 143 S CA -0.535 57.361 58.200 -0.507 0.000 0.873 143 S CB 1.790 64.893 63.200 -0.162 0.000 1.108 143 S HN 0.548 nan 8.310 nan 0.000 0.477 144 Y N 0.438 120.751 120.300 0.021 0.000 2.391 144 Y HA 0.662 5.209 4.550 -0.006 0.000 0.341 144 Y C 0.737 176.636 175.900 -0.001 0.000 0.965 144 Y CA -0.094 58.024 58.100 0.031 0.000 1.067 144 Y CB 1.758 40.248 38.460 0.049 0.000 1.199 144 Y HN 1.103 nan 8.280 nan 0.000 0.450 145 G N 1.885 110.759 108.800 0.124 0.000 2.728 145 G HA2 -0.192 3.764 3.960 -0.005 0.000 0.294 145 G HA3 -0.192 3.764 3.960 -0.005 0.000 0.294 145 G C -0.192 174.536 174.900 -0.288 0.000 1.342 145 G CA -0.330 44.769 45.100 -0.001 0.000 0.866 145 G HN 1.222 nan 8.290 nan 0.000 0.534 146 I N -2.398 117.905 120.570 -0.446 0.000 3.856 146 I HA 0.556 4.723 4.170 -0.005 0.000 0.330 146 I C 1.379 177.133 176.117 -0.605 0.000 1.546 146 I CA 0.579 61.209 61.300 -1.117 0.000 1.132 146 I CB 0.039 37.464 38.000 -0.958 0.000 1.157 146 I HN 2.452 nan 8.210 nan 0.000 0.440 147 G N 1.793 110.441 108.800 -0.254 0.000 2.179 147 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.257 147 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.257 147 G C -0.288 174.601 174.900 -0.018 0.000 1.010 147 G CA 0.698 45.763 45.100 -0.059 0.000 0.736 147 G HN 0.662 nan 8.290 nan 0.000 0.513 148 D N -0.465 119.922 120.400 -0.021 0.000 2.469 148 D HA 0.446 5.083 4.640 -0.005 0.000 0.251 148 D C 1.160 177.478 176.300 0.031 0.000 1.173 148 D CA -0.657 53.358 54.000 0.025 0.000 0.882 148 D CB 1.206 42.055 40.800 0.083 0.000 1.129 148 D HN 0.012 nan 8.370 nan 0.000 0.549 149 E N 2.675 122.882 120.200 0.013 0.000 2.187 149 E HA -0.269 4.077 4.350 -0.005 0.000 0.199 149 E C 1.497 178.093 176.600 -0.006 0.000 1.004 149 E CA 1.944 58.349 56.400 0.009 0.000 0.813 149 E CB 0.144 29.845 29.700 0.001 0.000 0.736 149 E HN 0.758 nan 8.360 nan 0.000 0.468 150 E N -1.688 118.472 120.200 -0.066 0.000 2.358 150 E HA -0.148 4.198 4.350 -0.005 0.000 0.195 150 E C 0.967 177.499 176.600 -0.114 0.000 1.010 150 E CA 0.955 57.273 56.400 -0.138 0.000 0.856 150 E CB -0.098 29.459 29.700 -0.238 0.000 0.795 150 E HN 0.358 nan 8.360 nan 0.000 0.504 151 H N 0.057 119.237 119.070 0.184 0.000 2.592 151 H HA 0.198 4.751 4.556 -0.005 0.000 0.279 151 H C -0.274 175.209 175.328 0.259 0.000 1.089 151 H CA 0.011 56.247 56.048 0.313 0.000 1.150 151 H CB 0.663 30.607 29.762 0.304 0.000 1.575 151 H HN 0.204 nan 8.280 nan 0.000 0.547 152 D N 0.536 121.068 120.400 0.221 0.000 2.772 152 D HA 0.090 4.727 4.640 -0.005 0.000 0.272 152 D C 1.175 177.544 176.300 0.114 0.000 1.314 152 D CA 0.040 54.134 54.000 0.156 0.000 0.835 152 D CB 0.842 41.698 40.800 0.094 0.000 1.080 152 D HN 0.155 nan 8.370 nan 0.000 0.482 153 Q N -0.243 119.628 119.800 0.117 0.000 2.281 153 Q HA 0.139 4.475 4.340 -0.005 0.000 0.215 153 Q C 0.377 176.430 176.000 0.089 0.000 0.867 153 Q CA 0.342 56.190 55.803 0.076 0.000 0.940 153 Q CB 1.067 29.830 28.738 0.042 0.000 1.111 153 Q HN 0.418 nan 8.270 nan 0.000 0.513 154 E N 0.146 120.415 120.200 0.114 0.000 2.685 154 E HA 0.261 4.608 4.350 -0.005 0.000 0.208 154 E C 0.003 176.655 176.600 0.087 0.000 0.996 154 E CA -0.251 56.229 56.400 0.132 0.000 1.054 154 E CB 0.733 30.543 29.700 0.182 0.000 1.075 154 E HN 0.256 nan 8.360 nan 0.000 0.460 155 G N 2.515 111.368 108.800 0.088 0.000 2.369 155 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.286 155 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.286 155 G C 0.596 175.552 174.900 0.094 0.000 0.938 155 G CA 0.503 45.657 45.100 0.090 0.000 1.271 155 G HN 0.334 nan 8.290 nan 0.000 0.488 156 R N -1.394 119.166 120.500 0.099 0.000 2.335 156 R HA 0.331 4.668 4.340 -0.005 0.000 0.210 156 R C 0.516 176.897 176.300 0.135 0.000 0.892 156 R CA 0.296 56.441 56.100 0.074 0.000 1.048 156 R CB 1.030 31.264 30.300 -0.110 0.000 1.067 156 R HN 0.345 nan 8.270 nan 0.000 0.524 157 V N 1.409 121.427 119.914 0.175 0.000 2.925 157 V HA 0.491 4.608 4.120 -0.005 0.000 0.311 157 V C -0.757 175.457 176.094 0.201 0.000 1.104 157 V CA -0.798 61.617 62.300 0.192 0.000 0.954 157 V CB 2.907 34.835 31.823 0.175 0.000 1.022 157 V HN 0.027 nan 8.190 nan 0.000 0.427 158 I N 2.895 123.571 120.570 0.176 0.000 2.607 158 I HA 0.506 4.673 4.170 -0.005 0.000 0.290 158 I C -1.219 174.931 176.117 0.054 0.000 1.129 158 I CA -0.827 60.534 61.300 0.101 0.000 1.042 158 I CB 2.452 40.525 38.000 0.122 0.000 1.242 158 I HN 0.260 nan 8.210 nan 0.000 0.421 159 V N 4.728 124.608 119.914 -0.057 0.000 2.378 159 V HA 0.721 4.838 4.120 -0.005 0.000 0.288 159 V C 0.063 176.046 176.094 -0.185 0.000 1.016 159 V CA -0.497 61.782 62.300 -0.035 0.000 0.840 159 V CB 1.448 33.292 31.823 0.036 0.000 0.994 159 V HN 0.799 nan 8.190 nan 0.000 0.431 160 A N 3.848 126.577 122.820 -0.152 0.000 2.311 160 A HA 0.701 5.018 4.320 -0.005 0.000 0.306 160 A C -0.365 177.006 177.584 -0.354 0.000 1.189 160 A CA -0.554 51.299 52.037 -0.307 0.000 0.791 160 A CB 0.896 19.782 19.000 -0.190 0.000 1.172 160 A HN 0.832 nan 8.150 nan 0.000 0.481 161 E N 2.582 122.473 120.200 -0.514 0.000 2.174 161 E HA 0.589 4.936 4.350 -0.005 0.000 0.282 161 E C -1.322 174.839 176.600 -0.732 0.000 0.992 161 E CA -0.225 55.893 56.400 -0.470 0.000 0.803 161 E CB 0.637 30.147 29.700 -0.317 0.000 1.090 161 E HN 0.519 nan 8.360 nan 0.000 0.396 162 F N 1.630 121.311 119.950 -0.448 0.000 2.611 162 F HA 0.225 4.748 4.527 -0.005 0.000 0.374 162 F C 1.516 177.207 175.800 -0.181 0.000 1.110 162 F CA -0.705 57.093 58.000 -0.336 0.000 1.090 162 F CB 0.659 39.377 39.000 -0.468 0.000 1.388 162 F HN 0.463 nan 8.300 nan 0.000 0.501 163 D N 0.023 120.518 120.400 0.158 0.000 2.088 163 D HA -0.146 4.491 4.640 -0.005 0.000 0.191 163 D C 1.963 178.342 176.300 0.132 0.000 0.992 163 D CA 2.381 56.447 54.000 0.109 0.000 0.831 163 D CB -0.481 40.392 40.800 0.122 0.000 0.973 163 D HN 0.422 nan 8.370 nan 0.000 0.447 164 S N -0.630 115.216 115.700 0.244 0.000 2.593 164 S HA 0.157 4.624 4.470 -0.005 0.000 0.217 164 S C 0.537 175.359 174.600 0.370 0.000 0.966 164 S CA -0.338 58.015 58.200 0.255 0.000 0.914 164 S CB -0.331 62.993 63.200 0.208 0.000 0.776 164 S HN 0.394 nan 8.310 nan 0.000 0.523 165 F N -2.219 117.779 119.950 0.079 0.000 2.773 165 F HA 0.755 5.279 4.527 -0.006 0.000 0.314 165 F C -1.585 174.283 175.800 0.112 0.000 1.160 165 F CA -1.626 56.413 58.000 0.065 0.000 0.920 165 F CB 1.449 40.474 39.000 0.041 0.000 1.323 165 F HN -0.171 nan 8.300 nan 0.000 0.457 166 V N 3.261 123.152 119.914 -0.039 0.000 2.417 166 V HA 0.719 4.836 4.120 -0.005 0.000 0.291 166 V C -1.469 174.630 176.094 0.008 0.000 1.024 166 V CA -0.694 61.527 62.300 -0.132 0.000 0.861 166 V CB 1.493 33.259 31.823 -0.095 0.000 0.985 166 V HN 0.855 nan 8.190 nan 0.000 0.436 167 L N 7.603 128.817 121.223 -0.014 0.000 2.325 167 L HA 0.845 5.181 4.340 -0.005 0.000 0.278 167 L C -0.935 176.012 176.870 0.130 0.000 1.023 167 L CA 0.075 55.012 54.840 0.162 0.000 0.811 167 L CB 1.939 44.152 42.059 0.255 0.000 1.249 167 L HN 0.489 nan 8.230 nan 0.000 0.431 168 V N 3.511 123.530 119.914 0.175 0.000 2.612 168 V HA 0.479 4.596 4.120 -0.005 0.000 0.301 168 V C -0.342 175.885 176.094 0.221 0.000 1.059 168 V CA -0.498 61.919 62.300 0.195 0.000 0.886 168 V CB 1.767 33.721 31.823 0.219 0.000 1.007 168 V HN 0.868 nan 8.190 nan 0.000 0.426 169 T N 3.260 117.940 114.554 0.210 0.000 2.888 169 T HA 0.894 5.241 4.350 -0.005 0.000 0.284 169 T C -0.500 174.333 174.700 0.220 0.000 1.017 169 T CA 0.209 62.422 62.100 0.188 0.000 1.022 169 T CB 1.546 70.500 68.868 0.144 0.000 1.013 169 T HN 1.298 nan 8.240 nan 0.000 0.465 170 A N 3.344 126.293 122.820 0.214 0.000 2.574 170 A HA 0.600 4.917 4.320 -0.005 0.000 0.297 170 A C -1.891 175.779 177.584 0.144 0.000 1.062 170 A CA -0.687 51.472 52.037 0.204 0.000 0.686 170 A CB 1.186 20.366 19.000 0.299 0.000 1.285 170 A HN 0.950 nan 8.150 nan 0.000 0.403 171 Y N 2.959 123.218 120.300 -0.068 0.000 2.854 171 Y HA 0.490 5.036 4.550 -0.007 0.000 0.330 171 Y C -0.293 175.423 175.900 -0.307 0.000 1.037 171 Y CA -0.608 57.389 58.100 -0.171 0.000 1.263 171 Y CB 0.615 38.956 38.460 -0.198 0.000 1.120 171 Y HN 0.515 nan 8.280 nan 0.000 0.532 172 V N 7.611 127.147 119.914 -0.630 0.000 2.673 172 V HA 0.035 4.152 4.120 -0.005 0.000 0.303 172 V C -1.910 173.566 176.094 -1.031 0.000 1.046 172 V CA -1.324 60.499 62.300 -0.795 0.000 1.126 172 V CB 0.463 32.122 31.823 -0.274 0.000 0.934 172 V HN 0.693 nan 8.190 nan 0.000 0.487 173 P HA -0.012 nan 4.420 nan 0.000 0.262 173 P C -0.350 176.696 177.300 -0.423 0.000 1.182 173 P CA 0.191 62.872 63.100 -0.699 0.000 0.761 173 P CB 0.254 31.596 31.700 -0.596 0.000 0.795 174 N N 2.666 121.197 118.700 -0.282 0.000 2.422 174 N HA 0.140 4.877 4.740 -0.005 0.000 0.264 174 N C 1.070 176.540 175.510 -0.067 0.000 1.063 174 N CA -0.130 52.821 53.050 -0.165 0.000 0.959 174 N CB 1.089 39.505 38.487 -0.118 0.000 1.087 174 N HN 0.267 nan 8.380 nan 0.000 0.483 175 A N 3.194 125.987 122.820 -0.046 0.000 2.070 175 A HA 0.129 4.446 4.320 -0.005 0.000 0.220 175 A C 1.116 178.707 177.584 0.013 0.000 1.159 175 A CA 1.316 53.357 52.037 0.007 0.000 0.656 175 A CB -1.053 17.957 19.000 0.017 0.000 0.800 175 A HN 1.051 nan 8.150 nan 0.000 0.453 176 G N -1.330 107.464 108.800 -0.009 0.000 2.814 176 G HA2 -0.142 3.814 3.960 -0.005 0.000 0.677 176 G HA3 -0.142 3.814 3.960 -0.005 0.000 0.677 176 G C -0.490 174.416 174.900 0.010 0.000 1.429 176 G CA -0.431 44.669 45.100 -0.001 0.000 0.868 176 G HN 0.559 nan 8.290 nan 0.000 0.553 177 R N 0.750 121.257 120.500 0.011 0.000 2.489 177 R HA 0.433 4.770 4.340 -0.005 0.000 0.287 177 R C 1.644 177.959 176.300 0.025 0.000 1.053 177 R CA 1.074 57.188 56.100 0.022 0.000 1.036 177 R CB 0.194 30.508 30.300 0.023 0.000 0.966 177 R HN 2.411 nan 8.270 nan 0.000 0.432 178 G N 1.754 110.573 108.800 0.032 0.000 2.199 178 G HA2 -0.327 3.629 3.960 -0.005 0.000 0.254 178 G HA3 -0.327 3.629 3.960 -0.005 0.000 0.254 178 G C 0.514 175.433 174.900 0.032 0.000 0.982 178 G CA 0.058 45.175 45.100 0.030 0.000 0.632 178 G HN 0.637 nan 8.290 nan 0.000 0.529 179 L N -1.282 119.961 121.223 0.034 0.000 3.976 179 L HA -0.313 4.024 4.340 -0.005 0.000 0.418 179 L C 2.265 179.158 176.870 0.039 0.000 1.177 179 L CA 0.937 55.800 54.840 0.039 0.000 0.968 179 L CB -2.176 39.909 42.059 0.044 0.000 1.933 179 L HN 1.162 nan 8.230 nan 0.000 0.976 180 V N -3.027 116.905 119.914 0.031 0.000 2.944 180 V HA -0.210 3.907 4.120 -0.005 0.000 0.265 180 V C 1.867 177.987 176.094 0.044 0.000 1.125 180 V CA 2.087 64.404 62.300 0.028 0.000 1.145 180 V CB -0.567 31.263 31.823 0.012 0.000 0.725 180 V HN 0.612 nan 8.190 nan 0.000 0.510 181 R N -1.262 119.275 120.500 0.061 0.000 2.600 181 R HA 0.397 4.734 4.340 -0.005 0.000 0.392 181 R C 1.421 177.797 176.300 0.126 0.000 1.032 181 R CA -0.137 56.033 56.100 0.116 0.000 1.139 181 R CB 0.509 30.883 30.300 0.123 0.000 1.400 181 R HN 0.463 nan 8.270 nan 0.000 0.566 182 L N 1.474 122.746 121.223 0.082 0.000 2.083 182 L HA -0.108 4.229 4.340 -0.005 0.000 0.209 182 L C 2.034 178.948 176.870 0.072 0.000 1.083 182 L CA 1.958 56.837 54.840 0.064 0.000 0.752 182 L CB -0.154 41.935 42.059 0.051 0.000 0.899 182 L HN 0.188 nan 8.230 nan 0.000 0.433 183 E N -1.910 118.345 120.200 0.091 0.000 2.150 183 E HA -0.288 4.059 4.350 -0.005 0.000 0.193 183 E C 2.073 178.755 176.600 0.136 0.000 0.985 183 E CA 1.195 57.653 56.400 0.097 0.000 0.814 183 E CB -0.227 29.529 29.700 0.094 0.000 0.752 183 E HN 0.645 nan 8.360 nan 0.000 0.466 184 Y N 0.866 121.206 120.300 0.067 0.000 2.286 184 Y HA -0.060 4.486 4.550 -0.006 0.000 0.293 184 Y C 2.209 178.189 175.900 0.133 0.000 1.124 184 Y CA 1.569 59.733 58.100 0.107 0.000 1.178 184 Y CB -0.148 38.360 38.460 0.081 0.000 1.010 184 Y HN -0.091 nan 8.280 nan 0.000 0.536 185 R N 0.913 121.351 120.500 -0.104 0.000 2.096 185 R HA -0.150 4.187 4.340 -0.005 0.000 0.235 185 R C 2.006 178.267 176.300 -0.065 0.000 1.127 185 R CA 2.068 58.077 56.100 -0.152 0.000 0.968 185 R CB -0.606 29.669 30.300 -0.043 0.000 0.861 185 R HN 0.525 nan 8.270 nan 0.000 0.440 186 Q N -0.457 119.330 119.800 -0.021 0.000 2.167 186 Q HA -0.085 4.251 4.340 -0.005 0.000 0.202 186 Q C 2.082 178.073 176.000 -0.014 0.000 0.970 186 Q CA 1.524 57.330 55.803 0.005 0.000 0.855 186 Q CB -0.013 28.739 28.738 0.023 0.000 0.911 186 Q HN 0.373 nan 8.270 nan 0.000 0.438 187 R N -0.122 120.355 120.500 -0.038 0.000 2.062 187 R HA -0.096 4.240 4.340 -0.005 0.000 0.226 187 R C 2.129 178.347 176.300 -0.137 0.000 1.125 187 R CA 1.111 57.207 56.100 -0.006 0.000 0.966 187 R CB -0.498 29.874 30.300 0.119 0.000 0.861 187 R HN 0.444 nan 8.270 nan 0.000 0.433 188 W N 3.301 124.247 121.300 -0.590 0.000 2.335 188 W HA -0.235 4.423 4.660 -0.004 0.000 0.311 188 W C 0.581 176.865 176.519 -0.392 0.000 1.213 188 W CA 1.719 58.535 57.345 -0.881 0.000 1.274 188 W CB -0.413 28.519 29.460 -0.879 0.000 1.148 188 W HN 0.065 nan 8.180 nan 0.000 0.498 189 D N 0.258 120.623 120.400 -0.057 0.000 2.158 189 D HA -0.252 4.385 4.640 -0.005 0.000 0.197 189 D C 2.024 178.259 176.300 -0.109 0.000 0.995 189 D CA 2.138 56.134 54.000 -0.006 0.000 0.846 189 D CB -0.605 40.245 40.800 0.085 0.000 0.941 189 D HN 0.470 nan 8.370 nan 0.000 0.456 190 E N -0.166 119.964 120.200 -0.116 0.000 2.112 190 E HA -0.042 4.304 4.350 -0.005 0.000 0.190 190 E C 1.964 178.491 176.600 -0.122 0.000 0.979 190 E CA 0.688 57.033 56.400 -0.090 0.000 0.814 190 E CB 0.073 29.748 29.700 -0.042 0.000 0.762 190 E HN 0.177 nan 8.360 nan 0.000 0.460 191 A N 0.811 123.508 122.820 -0.206 0.000 1.898 191 A HA -0.153 4.164 4.320 -0.005 0.000 0.216 191 A C 1.940 179.390 177.584 -0.222 0.000 1.181 191 A CA 0.939 52.858 52.037 -0.197 0.000 0.620 191 A CB -0.731 18.108 19.000 -0.269 0.000 0.819 191 A HN 0.428 nan 8.150 nan 0.000 0.442 192 F N 1.588 121.122 119.950 -0.694 0.000 2.075 192 F HA -0.172 4.352 4.527 -0.006 0.000 0.297 192 F C 2.546 178.202 175.800 -0.241 0.000 1.113 192 F CA 1.599 59.221 58.000 -0.631 0.000 1.218 192 F CB -0.581 37.867 39.000 -0.920 0.000 0.984 192 F HN 0.416 nan 8.300 nan 0.000 0.472 193 R N 0.597 120.981 120.500 -0.193 0.000 2.115 193 R HA -0.166 4.171 4.340 -0.005 0.000 0.230 193 R C 2.254 178.450 176.300 -0.174 0.000 1.111 193 R CA 1.800 57.752 56.100 -0.247 0.000 0.976 193 R CB -0.815 29.368 30.300 -0.194 0.000 0.870 193 R HN 0.282 nan 8.270 nan 0.000 0.445 194 K N 0.184 120.526 120.400 -0.097 0.000 2.057 194 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 194 K C 1.858 178.436 176.600 -0.037 0.000 1.049 194 K CA 1.582 57.835 56.287 -0.057 0.000 0.931 194 K CB -0.274 32.215 32.500 -0.018 0.000 0.714 194 K HN 0.245 nan 8.250 nan 0.000 0.440 195 F N 1.811 121.670 119.950 -0.151 0.000 2.051 195 F HA -0.151 4.373 4.527 -0.006 0.000 0.296 195 F C 1.731 177.432 175.800 -0.166 0.000 1.122 195 F CA 1.464 59.387 58.000 -0.129 0.000 1.201 195 F CB -0.425 38.522 39.000 -0.088 0.000 0.978 195 F HN -0.042 nan 8.300 nan 0.000 0.472 196 L N 0.334 121.300 121.223 -0.429 0.000 2.042 196 L HA -0.252 4.085 4.340 -0.005 0.000 0.210 196 L C 2.604 179.227 176.870 -0.412 0.000 1.076 196 L CA 1.894 56.410 54.840 -0.541 0.000 0.749 196 L CB -0.867 40.878 42.059 -0.523 0.000 0.893 196 L HN 0.153 nan 8.230 nan 0.000 0.432 197 K N 0.276 120.494 120.400 -0.304 0.000 2.032 197 K HA -0.168 4.149 4.320 -0.005 0.000 0.209 197 K C 2.108 178.576 176.600 -0.221 0.000 1.048 197 K CA 1.493 57.648 56.287 -0.221 0.000 0.927 197 K CB -0.393 32.008 32.500 -0.164 0.000 0.712 197 K HN 0.343 nan 8.250 nan 0.000 0.441 198 G N 1.266 109.917 108.800 -0.247 0.000 2.440 198 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.218 198 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.218 198 G C 1.479 176.212 174.900 -0.278 0.000 1.154 198 G CA 0.844 45.807 45.100 -0.228 0.000 0.767 198 G HN 0.215 nan 8.290 nan 0.000 0.552 199 L N 0.460 121.426 121.223 -0.428 0.000 2.044 199 L HA -0.005 4.332 4.340 -0.005 0.000 0.205 199 L C 3.434 180.165 176.870 -0.232 0.000 1.075 199 L CA 0.931 55.549 54.840 -0.371 0.000 0.747 199 L CB -0.495 41.263 42.059 -0.503 0.000 0.903 199 L HN 0.315 nan 8.230 nan 0.000 0.435 200 A N -0.478 122.208 122.820 -0.223 0.000 1.978 200 A HA -0.210 4.107 4.320 -0.005 0.000 0.220 200 A C 2.422 179.941 177.584 -0.109 0.000 1.170 200 A CA 2.057 54.004 52.037 -0.150 0.000 0.636 200 A CB -0.594 18.312 19.000 -0.156 0.000 0.810 200 A HN 0.400 nan 8.150 nan 0.000 0.448 201 S N -0.787 114.844 115.700 -0.115 0.000 2.469 201 S HA -0.116 4.350 4.470 -0.005 0.000 0.238 201 S C 1.921 176.479 174.600 -0.070 0.000 0.998 201 S CA 1.487 59.636 58.200 -0.084 0.000 0.957 201 S CB -0.178 62.970 63.200 -0.086 0.000 0.764 201 S HN 0.678 nan 8.310 nan 0.000 0.514 202 R N 0.502 120.954 120.500 -0.080 0.000 2.072 202 R HA 0.300 4.637 4.340 -0.005 0.000 0.214 202 R C 0.387 176.659 176.300 -0.047 0.000 1.168 202 R CA 0.693 56.754 56.100 -0.065 0.000 1.020 202 R CB 0.206 30.458 30.300 -0.080 0.000 0.914 202 R HN 0.129 nan 8.270 nan 0.000 0.449 203 K N -0.184 120.187 120.400 -0.048 0.000 2.466 203 K HA 0.384 4.701 4.320 -0.005 0.000 0.260 203 K C -2.853 173.747 176.600 -0.000 0.000 1.011 203 K CA -2.268 54.010 56.287 -0.015 0.000 0.871 203 K CB 1.985 34.480 32.500 -0.008 0.000 1.404 203 K HN -0.243 nan 8.250 nan 0.000 0.450 204 P HA 0.005 nan 4.420 nan 0.000 0.263 204 P C -1.073 176.282 177.300 0.093 0.000 1.195 204 P CA 0.051 63.186 63.100 0.059 0.000 0.762 204 P CB 0.354 32.111 31.700 0.095 0.000 0.799 205 L N 4.501 125.742 121.223 0.031 0.000 2.325 205 L HA 0.603 4.939 4.340 -0.005 0.000 0.279 205 L C -1.014 175.904 176.870 0.080 0.000 1.054 205 L CA -0.779 54.080 54.840 0.032 0.000 0.804 205 L CB 1.257 43.273 42.059 -0.071 0.000 1.200 205 L HN 0.030 nan 8.230 nan 0.000 0.436 206 V N 5.696 125.705 119.914 0.158 0.000 2.482 206 V HA 0.363 4.480 4.120 -0.005 0.000 0.295 206 V C -0.663 175.546 176.094 0.191 0.000 1.026 206 V CA -0.481 61.938 62.300 0.198 0.000 0.856 206 V CB 1.592 33.604 31.823 0.315 0.000 1.001 206 V HN 0.603 nan 8.190 nan 0.000 0.424 207 L N 7.141 128.455 121.223 0.152 0.000 2.322 207 L HA 0.965 5.301 4.340 -0.005 0.000 0.281 207 L C -0.189 176.791 176.870 0.184 0.000 1.014 207 L CA 0.074 55.004 54.840 0.150 0.000 0.815 207 L CB 1.297 43.390 42.059 0.056 0.000 1.247 207 L HN 0.954 nan 8.230 nan 0.000 0.421 208 C N 2.091 121.478 119.300 0.145 0.000 3.285 208 C HA 1.074 5.531 4.460 -0.005 0.000 0.320 208 C C 0.275 175.265 174.990 0.000 0.000 1.411 208 C CA 0.055 59.043 59.018 -0.051 0.000 1.429 208 C CB 0.992 28.567 27.740 -0.274 0.000 1.812 208 C HN 1.748 nan 8.230 nan 0.000 0.454 209 G N 0.715 109.453 108.800 -0.103 0.000 2.409 209 G HA2 0.209 4.166 3.960 -0.005 0.000 0.421 209 G HA3 0.209 4.166 3.960 -0.005 0.000 0.421 209 G C -1.525 173.412 174.900 0.061 0.000 1.259 209 G CA 0.045 45.145 45.100 -0.000 0.000 1.011 209 G HN 1.143 nan 8.290 nan 0.000 0.497 210 D N 0.855 121.301 120.400 0.077 0.000 2.374 210 D HA 0.414 5.050 4.640 -0.005 0.000 0.240 210 D C 1.662 178.016 176.300 0.090 0.000 1.229 210 D CA -0.270 53.778 54.000 0.080 0.000 0.895 210 D CB 0.394 41.238 40.800 0.073 0.000 1.046 210 D HN 0.398 nan 8.370 nan 0.000 0.498 211 L N 2.939 124.286 121.223 0.206 0.000 2.592 211 L HA 0.083 4.420 4.340 -0.005 0.000 0.227 211 L C 0.830 177.781 176.870 0.135 0.000 1.127 211 L CA -0.262 54.722 54.840 0.240 0.000 0.884 211 L CB -0.338 41.965 42.059 0.407 0.000 1.065 211 L HN 0.370 nan 8.230 nan 0.000 0.457 212 N N 0.792 119.526 118.700 0.058 0.000 2.710 212 N HA -0.185 4.551 4.740 -0.005 0.000 0.249 212 N C -0.670 174.865 175.510 0.042 0.000 1.059 212 N CA 0.797 53.831 53.050 -0.026 0.000 0.720 212 N CB -0.781 37.611 38.487 -0.159 0.000 0.983 212 N HN 0.228 nan 8.380 nan 0.000 0.544 213 V N -0.958 119.034 119.914 0.130 0.000 2.852 213 V HA 0.713 4.829 4.120 -0.005 0.000 0.300 213 V C -1.152 175.043 176.094 0.168 0.000 1.205 213 V CA -0.361 62.021 62.300 0.137 0.000 0.940 213 V CB 1.874 33.732 31.823 0.059 0.000 1.047 213 V HN 0.241 nan 8.190 nan 0.000 0.429 214 A N 4.397 127.403 122.820 0.310 0.000 2.269 214 A HA 0.438 4.755 4.320 -0.005 0.000 0.302 214 A C 0.742 178.511 177.584 0.308 0.000 1.266 214 A CA 0.178 52.412 52.037 0.329 0.000 0.894 214 A CB -0.043 19.154 19.000 0.329 0.000 1.147 214 A HN 1.188 nan 8.150 nan 0.000 0.537 215 H N 1.544 120.591 119.070 -0.039 0.000 2.293 215 H HA -0.062 4.491 4.556 -0.006 0.000 0.300 215 H C 0.235 175.631 175.328 0.114 0.000 1.082 215 H CA 1.533 57.520 56.048 -0.102 0.000 1.308 215 H CB 0.399 30.047 29.762 -0.189 0.000 1.375 215 H HN 0.695 nan 8.280 nan 0.000 0.495 216 E N -0.286 120.023 120.200 0.182 0.000 2.334 216 E HA 0.088 4.435 4.350 -0.005 0.000 0.256 216 E C 0.852 177.643 176.600 0.318 0.000 0.958 216 E CA -0.489 55.998 56.400 0.144 0.000 0.821 216 E CB 0.979 30.679 29.700 0.000 0.000 1.269 216 E HN 0.375 nan 8.360 nan 0.000 0.413 217 E N 0.191 120.539 120.200 0.247 0.000 2.338 217 E HA -0.081 4.266 4.350 -0.005 0.000 0.197 217 E C 1.621 178.207 176.600 -0.022 0.000 1.007 217 E CA 0.412 56.873 56.400 0.101 0.000 0.849 217 E CB 0.097 29.856 29.700 0.099 0.000 0.774 217 E HN 0.349 nan 8.360 nan 0.000 0.506 218 I N 1.029 121.618 120.570 0.031 0.000 3.059 218 I HA -0.117 4.050 4.170 -0.005 0.000 0.270 218 I C 0.684 176.850 176.117 0.082 0.000 1.238 218 I CA 0.645 61.956 61.300 0.017 0.000 1.478 218 I CB 0.329 38.335 38.000 0.011 0.000 1.097 218 I HN -0.131 nan 8.210 nan 0.000 0.455 219 D N 2.004 122.466 120.400 0.102 0.000 2.328 219 D HA 0.178 4.814 4.640 -0.005 0.000 0.226 219 D C 0.213 176.585 176.300 0.120 0.000 1.066 219 D CA 0.480 54.572 54.000 0.155 0.000 0.861 219 D CB 0.163 41.071 40.800 0.180 0.000 0.912 219 D HN 0.378 nan 8.370 nan 0.000 0.521 220 L N -3.864 117.330 121.223 -0.047 0.000 2.653 220 L HA 0.505 4.842 4.340 -0.005 0.000 0.257 220 L C 0.592 177.161 176.870 -0.502 0.000 0.969 220 L CA -1.022 53.442 54.840 -0.627 0.000 0.869 220 L CB 2.036 43.421 42.059 -1.122 0.000 1.439 220 L HN -0.450 nan 8.230 nan 0.000 0.414 221 R N 1.331 121.423 120.500 -0.681 0.000 2.066 221 R HA 0.098 4.435 4.340 -0.005 0.000 0.232 221 R C 0.245 176.392 176.300 -0.256 0.000 1.131 221 R CA 1.778 57.735 56.100 -0.239 0.000 0.955 221 R CB -0.163 30.022 30.300 -0.192 0.000 0.851 221 R HN 0.802 nan 8.270 nan 0.000 0.432 222 N N 0.964 119.401 118.700 -0.438 0.000 3.112 222 N HA 0.158 4.895 4.740 -0.005 0.000 0.270 222 N C -2.190 173.019 175.510 -0.501 0.000 1.385 222 N CA -1.694 51.145 53.050 -0.352 0.000 0.986 222 N CB 1.360 39.697 38.487 -0.249 0.000 1.261 222 N HN 0.179 nan 8.380 nan 0.000 0.495 223 P HA -0.206 nan 4.420 nan 0.000 0.213 223 P C 1.121 178.302 177.300 -0.198 0.000 1.170 223 P CA 1.331 64.073 63.100 -0.597 0.000 0.898 223 P CB 0.642 32.169 31.700 -0.289 0.000 0.787 224 K N -0.225 120.134 120.400 -0.068 0.000 2.001 224 K HA -0.104 4.213 4.320 -0.005 0.000 0.214 224 K C 2.448 179.054 176.600 0.010 0.000 1.050 224 K CA 1.966 58.260 56.287 0.012 0.000 0.934 224 K CB -1.479 31.024 32.500 0.005 0.000 0.718 224 K HN 0.247 nan 8.250 nan 0.000 0.443 225 G N 0.547 109.328 108.800 -0.032 0.000 2.776 225 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.209 225 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.209 225 G C 0.926 175.831 174.900 0.009 0.000 1.145 225 G CA 0.388 45.484 45.100 -0.007 0.000 0.791 225 G HN 0.375 nan 8.290 nan 0.000 0.530 226 N N -0.828 117.857 118.700 -0.024 0.000 2.171 226 N HA 0.122 4.859 4.740 -0.005 0.000 0.212 226 N C 1.727 177.355 175.510 0.197 0.000 1.184 226 N CA -0.310 52.758 53.050 0.030 0.000 0.888 226 N CB 0.345 38.664 38.487 -0.280 0.000 1.038 226 N HN 0.051 nan 8.380 nan 0.000 0.517 227 K N 0.909 121.445 120.400 0.226 0.000 2.362 227 K HA -0.093 4.224 4.320 -0.005 0.000 0.202 227 K C 0.480 177.171 176.600 0.151 0.000 1.045 227 K CA 1.045 57.484 56.287 0.253 0.000 0.936 227 K CB 0.080 32.677 32.500 0.161 0.000 0.747 227 K HN 0.247 nan 8.250 nan 0.000 0.467 228 K N 0.052 120.535 120.400 0.138 0.000 2.478 228 K HA 0.148 4.465 4.320 -0.005 0.000 0.205 228 K C -0.326 176.349 176.600 0.125 0.000 1.033 228 K CA -0.122 56.229 56.287 0.107 0.000 1.091 228 K CB 0.572 33.118 32.500 0.078 0.000 0.844 228 K HN 0.135 nan 8.250 nan 0.000 0.507 229 N N 0.790 119.600 118.700 0.185 0.000 2.384 229 N HA 0.338 5.075 4.740 -0.005 0.000 0.301 229 N C -0.909 174.737 175.510 0.225 0.000 1.133 229 N CA -0.602 52.571 53.050 0.206 0.000 0.853 229 N CB 1.599 40.256 38.487 0.284 0.000 1.241 229 N HN 0.027 nan 8.380 nan 0.000 0.502 230 A N 0.776 123.678 122.820 0.136 0.000 2.553 230 A HA 0.378 4.694 4.320 -0.005 0.000 0.258 230 A C 1.265 178.913 177.584 0.107 0.000 1.069 230 A CA 1.041 53.127 52.037 0.082 0.000 0.767 230 A CB -1.023 17.977 19.000 0.001 0.000 0.997 230 A HN 0.978 nan 8.150 nan 0.000 0.512 231 G N 0.680 109.591 108.800 0.186 0.000 2.336 231 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.194 231 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.194 231 G C 0.240 175.469 174.900 0.547 0.000 0.999 231 G CA 0.453 45.736 45.100 0.304 0.000 0.669 231 G HN 1.276 nan 8.290 nan 0.000 0.482 232 F N 2.660 122.770 119.950 0.267 0.000 2.960 232 F HA 0.353 4.881 4.527 0.001 0.000 0.345 232 F C 1.261 177.108 175.800 0.078 0.000 1.147 232 F CA 0.802 58.879 58.000 0.128 0.000 1.099 232 F CB 0.438 39.436 39.000 -0.002 0.000 1.219 232 F HN 0.252 nan 8.300 nan 0.000 0.525 233 T N -1.100 113.498 114.554 0.073 0.000 2.932 233 T HA 0.140 4.487 4.350 -0.005 0.000 0.312 233 T C -1.579 173.063 174.700 -0.098 0.000 1.071 233 T CA -1.128 60.971 62.100 -0.001 0.000 1.128 233 T CB 1.211 70.105 68.868 0.042 0.000 0.984 233 T HN -0.093 nan 8.240 nan 0.000 0.549 234 P HA -0.138 nan 4.420 nan 0.000 0.216 234 P C 1.626 178.899 177.300 -0.045 0.000 1.150 234 P CA 1.147 64.183 63.100 -0.106 0.000 0.843 234 P CB 0.030 31.688 31.700 -0.069 0.000 0.787 235 Q N -0.217 119.575 119.800 -0.014 0.000 2.061 235 Q HA -0.195 4.141 4.340 -0.005 0.000 0.204 235 Q C 2.107 178.123 176.000 0.027 0.000 0.984 235 Q CA 1.704 57.514 55.803 0.011 0.000 0.846 235 Q CB -0.845 27.904 28.738 0.019 0.000 0.902 235 Q HN 0.415 nan 8.270 nan 0.000 0.421 236 E N 0.072 120.290 120.200 0.030 0.000 2.047 236 E HA -0.174 4.172 4.350 -0.005 0.000 0.191 236 E C 2.077 178.726 176.600 0.081 0.000 0.987 236 E CA 0.843 57.279 56.400 0.059 0.000 0.799 236 E CB -0.138 29.599 29.700 0.062 0.000 0.752 236 E HN 0.184 nan 8.360 nan 0.000 0.449 237 R N 1.003 121.521 120.500 0.030 0.000 2.127 237 R HA -0.191 4.146 4.340 -0.005 0.000 0.238 237 R C 2.362 178.753 176.300 0.152 0.000 1.134 237 R CA 1.541 57.675 56.100 0.057 0.000 0.975 237 R CB 0.016 30.226 30.300 -0.150 0.000 0.865 237 R HN 0.176 nan 8.270 nan 0.000 0.447 238 Q N -0.939 118.909 119.800 0.080 0.000 2.137 238 Q HA -0.066 4.271 4.340 -0.005 0.000 0.198 238 Q C 1.848 177.897 176.000 0.082 0.000 0.960 238 Q CA 1.418 57.270 55.803 0.081 0.000 0.847 238 Q CB -0.080 28.680 28.738 0.037 0.000 0.915 238 Q HN 0.500 nan 8.270 nan 0.000 0.448 239 G N 0.140 108.987 108.800 0.078 0.000 2.448 239 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.219 239 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.219 239 G C 1.126 176.061 174.900 0.058 0.000 1.127 239 G CA 0.457 45.593 45.100 0.061 0.000 0.766 239 G HN 0.431 nan 8.290 nan 0.000 0.552 240 F N 2.045 121.948 119.950 -0.078 0.000 2.206 240 F HA 0.149 4.675 4.527 -0.002 0.000 0.298 240 F C 2.519 178.150 175.800 -0.281 0.000 1.090 240 F CA 1.271 59.146 58.000 -0.209 0.000 1.323 240 F CB -0.190 38.631 39.000 -0.298 0.000 1.028 240 F HN 0.108 nan 8.300 nan 0.000 0.492 241 G N -0.269 108.515 108.800 -0.027 0.000 2.404 241 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.215 241 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.215 241 G C 1.502 176.347 174.900 -0.091 0.000 1.174 241 G CA 0.744 45.836 45.100 -0.013 0.000 0.780 241 G HN 0.414 nan 8.290 nan 0.000 0.537 242 E N -0.257 119.905 120.200 -0.064 0.000 2.160 242 E HA -0.126 4.221 4.350 -0.005 0.000 0.195 242 E C 2.359 178.872 176.600 -0.145 0.000 0.991 242 E CA 0.698 57.052 56.400 -0.077 0.000 0.810 242 E CB -0.123 29.547 29.700 -0.050 0.000 0.742 242 E HN 0.375 nan 8.360 nan 0.000 0.466 243 L N 0.762 121.848 121.223 -0.228 0.000 2.005 243 L HA -0.144 4.192 4.340 -0.005 0.000 0.207 243 L C 2.129 178.786 176.870 -0.355 0.000 1.072 243 L CA 1.428 56.076 54.840 -0.320 0.000 0.744 243 L CB -0.236 41.562 42.059 -0.435 0.000 0.895 243 L HN 0.082 nan 8.230 nan 0.000 0.433 244 L N -0.817 120.140 121.223 -0.444 0.000 2.079 244 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 244 L C 2.601 179.377 176.870 -0.157 0.000 1.081 244 L CA 1.679 56.315 54.840 -0.341 0.000 0.752 244 L CB -0.502 41.362 42.059 -0.326 0.000 0.896 244 L HN 0.499 nan 8.230 nan 0.000 0.433 245 Q N -0.727 119.004 119.800 -0.114 0.000 2.297 245 Q HA -0.034 4.302 4.340 -0.005 0.000 0.203 245 Q C 2.251 178.216 176.000 -0.057 0.000 0.931 245 Q CA 0.842 56.618 55.803 -0.045 0.000 0.885 245 Q CB 0.212 28.936 28.738 -0.022 0.000 0.991 245 Q HN 0.483 nan 8.270 nan 0.000 0.498 246 A N 0.067 122.830 122.820 -0.095 0.000 1.840 246 A HA -0.107 4.210 4.320 -0.005 0.000 0.214 246 A C 2.132 179.654 177.584 -0.104 0.000 1.198 246 A CA 1.346 53.327 52.037 -0.093 0.000 0.608 246 A CB -0.931 18.004 19.000 -0.108 0.000 0.839 246 A HN 0.237 nan 8.150 nan 0.000 0.443 247 V N 0.973 120.799 119.914 -0.146 0.000 2.222 247 V HA -0.142 3.975 4.120 -0.005 0.000 0.252 247 V C -0.974 175.055 176.094 -0.110 0.000 1.060 247 V CA 2.244 64.449 62.300 -0.160 0.000 1.027 247 V CB -1.862 29.830 31.823 -0.218 0.000 0.644 247 V HN 0.581 nan 8.190 nan 0.000 0.448 248 P HA 0.534 nan 4.420 nan 0.000 0.287 248 P C -1.229 175.945 177.300 -0.209 0.000 1.279 248 P CA -0.329 62.724 63.100 -0.077 0.000 0.867 248 P CB 2.040 33.793 31.700 0.089 0.000 1.127 249 L N 0.523 121.580 121.223 -0.276 0.000 2.371 249 L HA 0.773 5.110 4.340 -0.005 0.000 0.262 249 L C -0.193 176.449 176.870 -0.380 0.000 1.006 249 L CA -1.058 53.558 54.840 -0.373 0.000 0.818 249 L CB 2.243 44.123 42.059 -0.299 0.000 1.354 249 L HN 0.400 nan 8.230 nan 0.000 0.415 250 A N 0.476 123.073 122.820 -0.373 0.000 2.331 250 A HA 0.457 4.773 4.320 -0.005 0.000 0.320 250 A C -1.062 176.516 177.584 -0.011 0.000 1.138 250 A CA -0.479 51.460 52.037 -0.163 0.000 0.790 250 A CB 1.158 20.042 19.000 -0.194 0.000 1.206 250 A HN 0.665 nan 8.150 nan 0.000 0.470 251 D N 2.676 123.153 120.400 0.128 0.000 2.359 251 D HA 0.125 4.761 4.640 -0.005 0.000 0.250 251 D C 1.598 178.087 176.300 0.315 0.000 1.264 251 D CA 0.787 54.961 54.000 0.289 0.000 0.911 251 D CB 0.722 41.776 40.800 0.423 0.000 1.056 251 D HN 0.508 nan 8.370 nan 0.000 0.499 252 S N 3.986 119.865 115.700 0.298 0.000 2.368 252 S HA -0.294 4.173 4.470 -0.005 0.000 0.226 252 S C 1.958 176.779 174.600 0.368 0.000 1.044 252 S CA 0.753 59.116 58.200 0.271 0.000 1.062 252 S CB -0.789 62.572 63.200 0.269 0.000 0.931 252 S HN 0.541 nan 8.310 nan 0.000 0.440 253 F N 3.070 123.227 119.950 0.344 0.000 2.046 253 F HA 0.011 4.535 4.527 -0.005 0.000 0.297 253 F C 2.734 178.760 175.800 0.376 0.000 1.123 253 F CA 1.633 59.865 58.000 0.387 0.000 1.199 253 F CB -0.297 38.900 39.000 0.328 0.000 0.972 253 F HN 0.040 nan 8.300 nan 0.000 0.474 254 R N -0.648 120.085 120.500 0.388 0.000 2.293 254 R HA -0.177 4.159 4.340 -0.005 0.000 0.219 254 R C 1.959 178.347 176.300 0.146 0.000 1.091 254 R CA 1.303 57.550 56.100 0.246 0.000 1.004 254 R CB -1.377 29.129 30.300 0.344 0.000 0.865 254 R HN 0.523 nan 8.270 nan 0.000 0.469 255 H N 0.266 119.371 119.070 0.059 0.000 2.343 255 H HA 0.071 4.623 4.556 -0.006 0.000 0.303 255 H C 1.897 177.142 175.328 -0.138 0.000 1.068 255 H CA 1.447 57.494 56.048 -0.003 0.000 1.359 255 H CB 0.045 29.824 29.762 0.028 0.000 1.402 255 H HN 0.028 nan 8.280 nan 0.000 0.515 256 L N -0.925 120.183 121.223 -0.191 0.000 2.095 256 L HA -0.040 4.297 4.340 -0.005 0.000 0.204 256 L C 0.312 176.682 176.870 -0.833 0.000 1.080 256 L CA 0.581 55.056 54.840 -0.609 0.000 0.759 256 L CB 0.026 41.558 42.059 -0.877 0.000 0.914 256 L HN 0.268 nan 8.230 nan 0.000 0.439 257 Y N -1.010 119.101 120.300 -0.314 0.000 2.836 257 Y HA 0.293 4.841 4.550 -0.003 0.000 0.359 257 Y C -1.808 173.964 175.900 -0.212 0.000 1.060 257 Y CA -2.361 55.542 58.100 -0.328 0.000 1.161 257 Y CB -0.137 37.961 38.460 -0.603 0.000 1.225 257 Y HN -0.027 nan 8.280 nan 0.000 0.621 258 P HA -0.069 nan 4.420 nan 0.000 0.223 258 P C 0.445 177.758 177.300 0.021 0.000 1.151 258 P CA 1.412 64.510 63.100 -0.004 0.000 0.787 258 P CB 0.483 32.156 31.700 -0.046 0.000 0.788 259 N N -2.355 116.354 118.700 0.014 0.000 2.170 259 N HA 0.067 4.804 4.740 -0.005 0.000 0.222 259 N C -0.281 175.240 175.510 0.018 0.000 1.218 259 N CA 0.246 53.303 53.050 0.011 0.000 0.889 259 N CB 0.381 38.866 38.487 -0.003 0.000 1.083 259 N HN 0.018 nan 8.380 nan 0.000 0.520 260 T N 4.193 118.782 114.554 0.059 0.000 2.723 260 T HA 0.241 4.588 4.350 -0.005 0.000 0.297 260 T C -2.014 172.709 174.700 0.037 0.000 0.925 260 T CA -0.816 61.335 62.100 0.086 0.000 1.030 260 T CB 1.762 70.725 68.868 0.158 0.000 0.905 260 T HN 0.149 nan 8.240 nan 0.000 0.502 261 P HA 0.260 nan 4.420 nan 0.000 0.297 261 P C -0.297 176.776 177.300 -0.378 0.000 1.307 261 P CA -0.812 62.077 63.100 -0.353 0.000 0.773 261 P CB 0.595 31.880 31.700 -0.692 0.000 1.265 262 Y N -3.638 116.489 120.300 -0.289 0.000 4.236 262 Y HA -0.239 4.316 4.550 0.008 0.000 0.220 262 Y C 0.614 175.728 175.900 -1.310 0.000 1.115 262 Y CA 0.013 57.717 58.100 -0.660 0.000 1.811 262 Y CB -2.429 35.962 38.460 -0.115 0.000 1.581 262 Y HN 0.420 nan 8.280 nan 0.000 0.643 263 A N 0.561 122.636 122.820 -1.241 0.000 2.316 263 A HA 0.664 4.981 4.320 -0.005 0.000 0.311 263 A C -0.554 176.421 177.584 -1.015 0.000 1.339 263 A CA -0.196 51.000 52.037 -1.401 0.000 0.960 263 A CB -0.053 18.402 19.000 -0.907 0.000 1.152 263 A HN 0.368 nan 8.150 nan 0.000 0.547 264 Y N 0.279 120.340 120.300 -0.399 0.000 2.598 264 Y HA 0.536 5.081 4.550 -0.008 0.000 0.340 264 Y C 1.359 176.900 175.900 -0.599 0.000 1.038 264 Y CA -0.450 57.380 58.100 -0.449 0.000 1.100 264 Y CB 2.441 40.618 38.460 -0.472 0.000 1.281 264 Y HN 0.584 nan 8.280 nan 0.000 0.488 265 T N -2.607 111.629 114.554 -0.531 0.000 3.043 265 T HA 0.275 4.621 4.350 -0.005 0.000 0.272 265 T C -0.694 173.566 174.700 -0.732 0.000 0.990 265 T CA -0.057 61.723 62.100 -0.533 0.000 0.897 265 T CB -0.086 68.614 68.868 -0.279 0.000 1.111 265 T HN 0.408 nan 8.240 nan 0.000 0.529 266 F N 0.909 120.078 119.950 -1.302 0.000 2.601 266 F HA 0.660 5.191 4.527 0.007 0.000 0.309 266 F C -2.403 172.672 175.800 -1.209 0.000 1.089 266 F CA -1.452 55.848 58.000 -1.167 0.000 0.940 266 F CB 1.653 40.050 39.000 -1.004 0.000 1.273 266 F HN 0.072 nan 8.300 nan 0.000 0.450 267 W N 4.493 124.889 121.300 -1.507 0.000 3.326 267 W HA 0.196 4.851 4.660 -0.008 0.000 0.333 267 W C -0.637 175.049 176.519 -1.388 0.000 1.108 267 W CA -0.938 55.755 57.345 -1.087 0.000 1.245 267 W CB 1.441 30.605 29.460 -0.494 0.000 1.331 267 W HN 0.668 nan 8.180 nan 0.000 0.464 268 T N 1.666 115.705 114.554 -0.857 0.000 2.934 268 T HA -0.050 4.297 4.350 -0.005 0.000 0.306 268 T C 0.944 175.537 174.700 -0.179 0.000 1.042 268 T CA 0.836 62.678 62.100 -0.430 0.000 1.145 268 T CB 0.489 69.310 68.868 -0.078 0.000 0.982 268 T HN 0.268 nan 8.240 nan 0.000 0.544 269 Y N 3.236 123.487 120.300 -0.081 0.000 2.384 269 Y HA 0.029 4.571 4.550 -0.014 0.000 0.289 269 Y C 1.758 177.645 175.900 -0.021 0.000 1.152 269 Y CA 0.707 58.786 58.100 -0.034 0.000 1.258 269 Y CB -0.580 37.881 38.460 0.002 0.000 0.979 269 Y HN 0.583 nan 8.280 nan 0.000 0.549 270 M N -0.047 119.638 119.600 0.143 0.000 2.245 270 M HA -0.015 4.462 4.480 -0.005 0.000 0.330 270 M C 0.861 177.195 176.300 0.056 0.000 1.098 270 M CA 0.313 55.665 55.300 0.087 0.000 1.172 270 M CB 0.277 32.923 32.600 0.076 0.000 1.467 270 M HN 0.220 nan 8.290 nan 0.000 0.454 271 M N 1.040 120.666 119.600 0.043 0.000 2.436 271 M HA -0.300 4.177 4.480 -0.005 0.000 0.197 271 M C -0.187 176.124 176.300 0.018 0.000 0.442 271 M CA 0.487 55.804 55.300 0.028 0.000 0.473 271 M CB -2.296 30.322 32.600 0.030 0.000 1.685 271 M HN 0.864 nan 8.290 nan 0.000 0.835 272 N N -1.890 116.820 118.700 0.016 0.000 2.710 272 N HA -0.225 4.512 4.740 -0.005 0.000 0.249 272 N C 0.828 176.326 175.510 -0.020 0.000 1.059 272 N CA 0.820 53.867 53.050 -0.005 0.000 0.720 272 N CB -0.689 37.790 38.487 -0.014 0.000 0.983 272 N HN 0.773 nan 8.380 nan 0.000 0.544 273 A N -0.400 122.419 122.820 -0.001 0.000 2.125 273 A HA -0.102 4.215 4.320 -0.005 0.000 0.219 273 A C 2.138 179.712 177.584 -0.016 0.000 1.156 273 A CA 1.660 53.710 52.037 0.022 0.000 0.671 273 A CB -0.200 18.834 19.000 0.056 0.000 0.794 273 A HN 0.480 nan 8.150 nan 0.000 0.459 274 R N 0.094 120.498 120.500 -0.161 0.000 2.112 274 R HA -0.063 4.274 4.340 -0.005 0.000 0.216 274 R C 2.241 178.285 176.300 -0.426 0.000 1.080 274 R CA 1.358 57.132 56.100 -0.543 0.000 0.996 274 R CB -0.152 29.806 30.300 -0.569 0.000 0.902 274 R HN 0.600 nan 8.270 nan 0.000 0.449 275 S N 0.248 115.815 115.700 -0.222 0.000 2.474 275 S HA -0.057 4.410 4.470 -0.005 0.000 0.235 275 S C 1.213 175.745 174.600 -0.114 0.000 0.997 275 S CA 0.807 58.914 58.200 -0.155 0.000 0.949 275 S CB 0.033 63.176 63.200 -0.094 0.000 0.766 275 S HN 0.325 nan 8.310 nan 0.000 0.517 276 K N 0.973 121.318 120.400 -0.091 0.000 2.373 276 K HA 0.277 4.594 4.320 -0.005 0.000 0.202 276 K C 0.333 176.934 176.600 0.002 0.000 1.025 276 K CA 0.201 56.464 56.287 -0.041 0.000 1.115 276 K CB -0.044 32.446 32.500 -0.018 0.000 0.858 276 K HN 0.344 nan 8.250 nan 0.000 0.525 277 N N 0.855 119.544 118.700 -0.017 0.000 2.693 277 N HA -0.176 4.561 4.740 -0.005 0.000 0.249 277 N C -1.072 174.704 175.510 0.444 0.000 1.119 277 N CA 0.431 53.602 53.050 0.203 0.000 0.717 277 N CB -1.131 37.473 38.487 0.195 0.000 1.071 277 N HN -0.035 nan 8.380 nan 0.000 0.555 278 V N 0.455 120.546 119.914 0.295 0.000 2.313 278 V HA 0.652 4.769 4.120 -0.005 0.000 0.252 278 V C 1.355 177.562 176.094 0.188 0.000 1.112 278 V CA 0.471 62.875 62.300 0.174 0.000 0.984 278 V CB 0.345 32.214 31.823 0.076 0.000 1.157 278 V HN 0.475 nan 8.190 nan 0.000 0.493 279 G N 3.226 111.926 108.800 -0.167 0.000 3.021 279 G HA2 0.704 4.660 3.960 -0.005 0.000 0.290 279 G HA3 0.704 4.660 3.960 -0.005 0.000 0.290 279 G C -2.116 172.308 174.900 -0.792 0.000 1.291 279 G CA -0.629 44.206 45.100 -0.441 0.000 0.834 279 G HN 0.392 nan 8.290 nan 0.000 0.564 280 W N -0.828 119.995 121.300 -0.795 0.000 2.962 280 W HA 0.737 5.386 4.660 -0.017 0.000 0.341 280 W C 0.038 176.385 176.519 -0.286 0.000 1.155 280 W CA -1.218 55.833 57.345 -0.490 0.000 1.165 280 W CB 1.642 30.968 29.460 -0.223 0.000 1.435 280 W HN 0.426 nan 8.180 nan 0.000 0.546 281 R N 2.434 122.999 120.500 0.108 0.000 2.278 281 R HA 0.435 4.772 4.340 -0.005 0.000 0.322 281 R C -0.130 176.059 176.300 -0.185 0.000 1.058 281 R CA -0.090 55.952 56.100 -0.096 0.000 0.991 281 R CB -0.038 30.202 30.300 -0.100 0.000 1.140 281 R HN 0.738 nan 8.270 nan 0.000 0.518 282 L N 1.894 122.998 121.223 -0.198 0.000 2.731 282 L HA 0.325 4.662 4.340 -0.005 0.000 0.240 282 L C -0.511 176.276 176.870 -0.138 0.000 1.120 282 L CA 0.019 54.808 54.840 -0.085 0.000 0.913 282 L CB 0.543 42.593 42.059 -0.015 0.000 1.213 282 L HN 0.478 nan 8.230 nan 0.000 0.515 283 D N -0.364 119.826 120.400 -0.350 0.000 2.303 283 D HA 0.493 5.129 4.640 -0.005 0.000 0.236 283 D C -0.988 175.055 176.300 -0.427 0.000 1.068 283 D CA -0.091 53.768 54.000 -0.235 0.000 0.830 283 D CB 1.184 41.903 40.800 -0.136 0.000 1.109 283 D HN -0.119 nan 8.370 nan 0.000 0.496 284 Y N 0.621 120.905 120.300 -0.027 0.000 2.662 284 Y HA 0.606 5.154 4.550 -0.004 0.000 0.335 284 Y C -0.610 175.228 175.900 -0.103 0.000 1.066 284 Y CA -1.258 56.871 58.100 0.049 0.000 1.116 284 Y CB 1.431 40.020 38.460 0.215 0.000 1.308 284 Y HN 0.294 nan 8.280 nan 0.000 0.502 285 F N 1.938 122.102 119.950 0.357 0.000 2.809 285 F HA 0.403 4.927 4.527 -0.006 0.000 0.369 285 F C -1.195 174.730 175.800 0.207 0.000 1.225 285 F CA -0.491 57.650 58.000 0.235 0.000 1.201 285 F CB 0.713 39.830 39.000 0.194 0.000 1.527 285 F HN 0.086 nan 8.300 nan 0.000 0.565 286 L N 5.618 127.022 121.223 0.302 0.000 2.261 286 L HA 0.513 4.850 4.340 -0.005 0.000 0.289 286 L C -0.136 176.774 176.870 0.066 0.000 1.059 286 L CA -0.573 54.348 54.840 0.135 0.000 0.816 286 L CB 0.565 42.621 42.059 -0.005 0.000 1.191 286 L HN 0.448 nan 8.230 nan 0.000 0.431 287 L N 0.021 121.252 121.223 0.013 0.000 2.303 287 L HA 0.679 5.015 4.340 -0.005 0.000 0.266 287 L C 0.203 176.980 176.870 -0.156 0.000 1.011 287 L CA -0.688 54.130 54.840 -0.036 0.000 0.818 287 L CB 1.820 43.867 42.059 -0.020 0.000 1.326 287 L HN 0.300 nan 8.230 nan 0.000 0.435 288 S N -0.088 115.533 115.700 -0.132 0.000 2.576 288 S HA 0.097 4.564 4.470 -0.005 0.000 0.272 288 S C 1.074 175.558 174.600 -0.193 0.000 1.352 288 S CA -0.333 57.762 58.200 -0.176 0.000 1.021 288 S CB 0.160 63.313 63.200 -0.077 0.000 0.887 288 S HN 0.683 nan 8.310 nan 0.000 0.542 289 H N 1.419 120.451 119.070 -0.063 0.000 2.457 289 H HA -0.045 4.508 4.556 -0.005 0.000 0.294 289 H C 2.387 177.679 175.328 -0.059 0.000 1.064 289 H CA 1.645 57.652 56.048 -0.068 0.000 1.330 289 H CB -0.437 29.295 29.762 -0.050 0.000 1.395 289 H HN 0.664 nan 8.280 nan 0.000 0.541 290 S N 0.320 116.054 115.700 0.057 0.000 2.447 290 S HA -0.036 4.430 4.470 -0.005 0.000 0.233 290 S C 2.029 176.626 174.600 -0.006 0.000 1.006 290 S CA 0.484 58.698 58.200 0.023 0.000 0.957 290 S CB -0.439 62.771 63.200 0.016 0.000 0.773 290 S HN 0.259 nan 8.310 nan 0.000 0.507 291 L N 0.141 121.345 121.223 -0.031 0.000 2.567 291 L HA 0.245 4.582 4.340 -0.005 0.000 0.225 291 L C 1.849 178.674 176.870 -0.075 0.000 1.119 291 L CA -0.065 54.740 54.840 -0.059 0.000 0.871 291 L CB -0.205 41.809 42.059 -0.076 0.000 1.036 291 L HN 0.245 nan 8.230 nan 0.000 0.459 292 L N 1.175 122.352 121.223 -0.076 0.000 2.079 292 L HA -0.130 4.206 4.340 -0.005 0.000 0.210 292 L C -0.155 176.678 176.870 -0.061 0.000 1.081 292 L CA 2.219 56.987 54.840 -0.120 0.000 0.752 292 L CB -1.500 40.475 42.059 -0.138 0.000 0.896 292 L HN 0.189 nan 8.230 nan 0.000 0.433 293 P HA -0.029 nan 4.420 nan 0.000 0.229 293 P C 0.991 178.282 177.300 -0.015 0.000 1.160 293 P CA 1.229 64.325 63.100 -0.007 0.000 0.777 293 P CB 0.140 31.839 31.700 -0.002 0.000 0.814 294 A N -0.388 122.411 122.820 -0.035 0.000 2.178 294 A HA 0.106 4.423 4.320 -0.005 0.000 0.211 294 A C 1.047 178.605 177.584 -0.045 0.000 1.157 294 A CA -0.070 51.939 52.037 -0.046 0.000 0.780 294 A CB -0.839 18.117 19.000 -0.075 0.000 0.828 294 A HN 0.204 nan 8.150 nan 0.000 0.476 295 L N -0.130 121.070 121.223 -0.039 0.000 2.361 295 L HA 0.245 4.582 4.340 -0.005 0.000 0.278 295 L C 0.655 177.542 176.870 0.029 0.000 1.113 295 L CA 0.063 54.891 54.840 -0.020 0.000 0.849 295 L CB 0.783 42.820 42.059 -0.036 0.000 1.155 295 L HN 0.289 nan 8.230 nan 0.000 0.452 296 C N 2.752 122.091 119.300 0.066 0.000 2.487 296 C HA 0.422 4.879 4.460 -0.005 0.000 0.311 296 C C 0.405 175.486 174.990 0.152 0.000 1.367 296 C CA -0.110 58.977 59.018 0.114 0.000 1.865 296 C CB -0.454 27.337 27.740 0.085 0.000 2.277 296 C HN 0.929 nan 8.230 nan 0.000 0.521 297 D N -1.431 119.079 120.400 0.184 0.000 2.728 297 D HA 0.218 4.855 4.640 -0.005 0.000 0.249 297 D C -1.586 174.882 176.300 0.281 0.000 1.225 297 D CA 0.093 54.241 54.000 0.246 0.000 0.748 297 D CB 1.573 42.540 40.800 0.280 0.000 1.326 297 D HN -0.053 nan 8.370 nan 0.000 0.426 298 S N 1.582 117.510 115.700 0.379 0.000 2.653 298 S HA 0.405 4.872 4.470 -0.005 0.000 0.272 298 S C -0.797 174.132 174.600 0.548 0.000 1.221 298 S CA -0.757 57.693 58.200 0.417 0.000 1.149 298 S CB 0.151 63.667 63.200 0.527 0.000 1.029 298 S HN 0.195 nan 8.310 nan 0.000 0.481 299 K N 3.607 124.243 120.400 0.394 0.000 2.098 299 K HA 0.500 4.817 4.320 -0.005 0.000 0.261 299 K C -0.389 176.362 176.600 0.251 0.000 0.987 299 K CA -0.521 55.975 56.287 0.349 0.000 0.916 299 K CB 1.211 33.903 32.500 0.319 0.000 1.039 299 K HN 0.581 nan 8.250 nan 0.000 0.455 300 I N 3.508 124.187 120.570 0.182 0.000 2.420 300 I HA 0.181 4.348 4.170 -0.005 0.000 0.282 300 I C 0.138 176.331 176.117 0.127 0.000 1.019 300 I CA -0.886 60.452 61.300 0.062 0.000 1.130 300 I CB 1.165 39.110 38.000 -0.092 0.000 1.262 300 I HN 0.177 nan 8.210 nan 0.000 0.454 301 R N 4.335 124.884 120.500 0.082 0.000 4.164 301 R HA 0.184 4.521 4.340 -0.005 0.000 0.195 301 R C 1.020 177.329 176.300 0.015 0.000 1.712 301 R CA -0.156 55.998 56.100 0.090 0.000 1.457 301 R CB -0.360 30.013 30.300 0.121 0.000 1.387 301 R HN 0.560 nan 8.270 nan 0.000 0.785 302 S N 1.314 117.084 115.700 0.116 0.000 2.387 302 S HA -0.195 4.271 4.470 -0.005 0.000 0.230 302 S C 1.402 176.000 174.600 -0.003 0.000 1.035 302 S CA 1.413 59.694 58.200 0.135 0.000 1.014 302 S CB 0.051 63.374 63.200 0.206 0.000 0.836 302 S HN 0.482 nan 8.310 nan 0.000 0.466 303 K N 1.431 121.844 120.400 0.022 0.000 2.365 303 K HA 0.174 4.491 4.320 -0.005 0.000 0.199 303 K C 0.659 177.255 176.600 -0.007 0.000 1.045 303 K CA 0.541 56.834 56.287 0.011 0.000 0.962 303 K CB -0.105 32.440 32.500 0.075 0.000 0.759 303 K HN 0.315 nan 8.250 nan 0.000 0.469 304 A N 1.919 124.678 122.820 -0.101 0.000 2.404 304 A HA 0.325 4.641 4.320 -0.005 0.000 0.273 304 A C -0.080 177.461 177.584 -0.073 0.000 1.144 304 A CA -0.330 51.553 52.037 -0.256 0.000 0.806 304 A CB -0.037 18.319 19.000 -1.074 0.000 1.080 304 A HN 0.136 nan 8.150 nan 0.000 0.509 305 L N 1.752 123.027 121.223 0.086 0.000 2.376 305 L HA 0.803 5.140 4.340 -0.005 0.000 0.267 305 L C 1.393 178.482 176.870 0.365 0.000 1.035 305 L CA 0.103 55.058 54.840 0.192 0.000 0.800 305 L CB 1.188 43.319 42.059 0.121 0.000 1.290 305 L HN 0.970 nan 8.230 nan 0.000 0.462 306 G N -0.559 108.454 108.800 0.356 0.000 2.367 306 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.181 306 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.181 306 G C -0.059 175.104 174.900 0.439 0.000 1.000 306 G CA 0.161 45.494 45.100 0.387 0.000 0.693 306 G HN 0.745 nan 8.290 nan 0.000 0.480 307 S N -0.507 115.461 115.700 0.447 0.000 2.643 307 S HA 0.495 4.962 4.470 -0.005 0.000 0.270 307 S C -0.110 174.634 174.600 0.240 0.000 1.166 307 S CA 0.716 59.140 58.200 0.373 0.000 0.815 307 S CB 1.178 64.561 63.200 0.305 0.000 1.139 307 S HN 0.337 nan 8.310 nan 0.000 0.472 308 D N 0.287 120.669 120.400 -0.029 0.000 2.349 308 D HA 0.109 4.745 4.640 -0.005 0.000 0.224 308 D C 0.327 176.581 176.300 -0.078 0.000 1.029 308 D CA 0.695 54.458 54.000 -0.395 0.000 0.879 308 D CB -0.332 39.978 40.800 -0.817 0.000 0.906 308 D HN 0.487 nan 8.370 nan 0.000 0.528 309 H N -0.499 118.682 119.070 0.185 0.000 2.621 309 H HA 0.467 5.023 4.556 -0.001 0.000 0.360 309 H C -0.117 175.379 175.328 0.281 0.000 1.163 309 H CA -0.964 55.211 56.048 0.211 0.000 1.194 309 H CB 2.254 32.127 29.762 0.184 0.000 1.649 309 H HN 0.178 nan 8.280 nan 0.000 0.532 310 C N 1.546 120.972 119.300 0.210 0.000 2.529 310 C HA 0.582 5.038 4.460 -0.005 0.000 0.329 310 C C -2.520 172.132 174.990 -0.562 0.000 1.194 310 C CA -2.395 56.554 59.018 -0.116 0.000 1.779 310 C CB 2.155 29.960 27.740 0.108 0.000 2.322 310 C HN 0.510 nan 8.230 nan 0.000 0.500 311 P HA 0.371 nan 4.420 nan 0.000 0.272 311 P C -0.640 176.464 177.300 -0.327 0.000 1.223 311 P CA 0.279 62.754 63.100 -1.042 0.000 0.784 311 P CB 0.670 31.387 31.700 -1.639 0.000 0.923 312 I N -2.034 118.504 120.570 -0.054 0.000 2.689 312 I HA 0.696 4.863 4.170 -0.005 0.000 0.299 312 I C -0.782 175.601 176.117 0.444 0.000 1.059 312 I CA -0.713 60.689 61.300 0.170 0.000 1.055 312 I CB 2.529 40.606 38.000 0.129 0.000 1.243 312 I HN 0.093 nan 8.210 nan 0.000 0.425 313 T N 5.119 119.931 114.554 0.429 0.000 2.900 313 T HA 0.665 5.011 4.350 -0.005 0.000 0.295 313 T C -1.061 173.535 174.700 -0.173 0.000 1.044 313 T CA -0.485 61.745 62.100 0.217 0.000 0.995 313 T CB 2.192 71.114 68.868 0.091 0.000 1.072 313 T HN 0.541 nan 8.240 nan 0.000 0.473 314 L N 2.025 122.868 121.223 -0.634 0.000 2.354 314 L HA 0.697 5.034 4.340 -0.005 0.000 0.269 314 L C -1.906 174.656 176.870 -0.514 0.000 1.005 314 L CA -0.712 53.680 54.840 -0.746 0.000 0.819 314 L CB 1.489 42.717 42.059 -1.385 0.000 1.311 314 L HN 0.697 nan 8.230 nan 0.000 0.423 315 Y N 4.710 124.896 120.300 -0.189 0.000 2.338 315 Y HA 0.677 5.223 4.550 -0.006 0.000 0.333 315 Y C -0.826 174.998 175.900 -0.127 0.000 0.968 315 Y CA -0.521 57.511 58.100 -0.113 0.000 1.123 315 Y CB 1.745 40.183 38.460 -0.038 0.000 1.165 315 Y HN 0.355 nan 8.280 nan 0.000 0.452 316 L N 3.041 124.260 121.223 -0.007 0.000 2.401 316 L HA 0.807 5.144 4.340 -0.005 0.000 0.266 316 L C -0.573 176.264 176.870 -0.055 0.000 0.991 316 L CA -1.203 53.589 54.840 -0.080 0.000 0.818 316 L CB 2.223 44.147 42.059 -0.224 0.000 1.321 316 L HN 0.677 nan 8.230 nan 0.000 0.413 317 A N 4.799 127.590 122.820 -0.048 0.000 2.444 317 A HA 0.739 5.055 4.320 -0.005 0.000 0.332 317 A C -0.544 177.007 177.584 -0.055 0.000 1.430 317 A CA -0.257 51.759 52.037 -0.035 0.000 0.975 317 A CB 0.063 19.052 19.000 -0.018 0.000 1.147 317 A HN 0.615 nan 8.150 nan 0.000 0.524 318 L N 0.000 121.185 121.223 -0.063 0.000 2.949 318 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 318 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 318 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502