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 1yew_1_C DATA FIRST_RESID 45 DATA SEQUENCE LLDKKWLTFA LAIYTVFYLW VRWYEGVYGW SAGLDSFAPE FETYWMNFLY DATA SEQUENCE TEIVLEIVTA SILWGYLWKT RDRNLAALTP REELRRNFTH LVWLVAYAWA DATA SEQUENCE IYWGASYFTE QDGTWHQTIV RDTDFTPSHI IEFYLSYPIY IITGFAAFIY DATA SEQUENCE AKTRLPFFAX XXXXXXXXXX XXXXXXXXXX XXXXXXHTFW FMEELFVAPL DATA SEQUENCE HYGFVIFGWL ALAVM 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 45 L HA 0.000 nan 4.340 nan 0.000 0.249 45 L C 0.000 176.882 176.870 0.020 0.000 1.165 45 L CA 0.000 54.846 54.840 0.009 0.000 0.813 45 L CB 0.000 42.064 42.059 0.008 0.000 0.961 46 L N 1.203 122.457 121.223 0.052 0.000 3.094 46 L HA -0.021 4.319 4.340 -0.000 0.000 0.422 46 L C -1.164 175.791 176.870 0.142 0.000 2.788 46 L CA 1.814 56.726 54.840 0.119 0.000 2.598 46 L CB -0.655 41.468 42.059 0.106 0.000 2.301 46 L HN 0.902 nan 8.230 nan 0.000 0.842 47 D N 0.888 121.250 120.400 -0.063 0.000 2.891 47 D HA 0.391 5.030 4.640 -0.000 0.000 0.224 47 D C -0.966 175.252 176.300 -0.137 0.000 1.321 47 D CA -0.184 53.703 54.000 -0.188 0.000 0.929 47 D CB 1.653 41.969 40.800 -0.806 0.000 1.551 47 D HN 0.515 nan 8.370 nan 0.000 0.574 48 K N 1.220 121.585 120.400 -0.060 0.000 2.211 48 K HA 0.454 4.774 4.320 -0.000 0.000 0.237 48 K C 0.236 176.855 176.600 0.031 0.000 1.002 48 K CA -1.018 55.255 56.287 -0.022 0.000 0.885 48 K CB 1.552 34.038 32.500 -0.022 0.000 1.136 48 K HN 0.262 nan 8.250 nan 0.000 0.448 49 K N 0.619 121.045 120.400 0.044 0.000 2.408 49 K HA 0.005 4.325 4.320 -0.000 0.000 0.231 49 K C -0.384 176.326 176.600 0.184 0.000 1.261 49 K CA -0.313 56.025 56.287 0.085 0.000 1.193 49 K CB -0.260 32.269 32.500 0.049 0.000 1.431 49 K HN 0.662 nan 8.250 nan 0.000 0.243 50 W N 2.583 123.869 121.300 -0.024 0.000 2.704 50 W HA 0.043 4.703 4.660 -0.000 0.000 0.266 50 W C 1.395 177.927 176.519 0.022 0.000 1.266 50 W CA -0.211 57.117 57.345 -0.028 0.000 1.377 50 W CB 0.233 29.637 29.460 -0.093 0.000 1.082 50 W HN 0.466 nan 8.180 nan 0.000 0.608 51 L N 0.466 121.814 121.223 0.208 0.000 2.187 51 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 51 L C 1.531 178.437 176.870 0.060 0.000 1.100 51 L CA 2.384 57.280 54.840 0.093 0.000 0.765 51 L CB -1.461 40.630 42.059 0.054 0.000 0.904 51 L HN -0.139 nan 8.230 nan 0.000 0.437 52 T N 0.470 115.072 114.554 0.080 0.000 2.674 52 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 52 T C 1.554 176.297 174.700 0.072 0.000 1.039 52 T CA 1.797 63.931 62.100 0.057 0.000 1.150 52 T CB -0.546 68.360 68.868 0.063 0.000 0.864 52 T HN 0.472 nan 8.240 nan 0.000 0.427 53 F N 2.403 122.321 119.950 -0.053 0.000 2.027 53 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 53 F C 2.529 178.274 175.800 -0.092 0.000 1.129 53 F CA 1.675 59.609 58.000 -0.110 0.000 1.195 53 F CB -0.809 38.051 39.000 -0.234 0.000 0.960 53 F HN 0.160 nan 8.300 nan 0.000 0.485 54 A N 0.420 123.319 122.820 0.132 0.000 1.997 54 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 54 A C 2.328 180.031 177.584 0.198 0.000 1.172 54 A CA 2.132 54.238 52.037 0.115 0.000 0.645 54 A CB -1.142 17.881 19.000 0.038 0.000 0.813 54 A HN 0.592 nan 8.150 nan 0.000 0.454 55 L N -1.766 119.500 121.223 0.071 0.000 2.084 55 L HA -0.039 4.301 4.340 -0.000 0.000 0.202 55 L C 3.086 180.082 176.870 0.210 0.000 1.074 55 L CA 0.999 55.859 54.840 0.033 0.000 0.757 55 L CB -0.600 41.351 42.059 -0.179 0.000 0.918 55 L HN 0.430 nan 8.230 nan 0.000 0.444 56 A N 0.002 122.855 122.820 0.056 0.000 1.969 56 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 56 A C 2.125 179.690 177.584 -0.033 0.000 1.169 56 A CA 1.254 53.321 52.037 0.050 0.000 0.635 56 A CB -0.561 18.421 19.000 -0.031 0.000 0.810 56 A HN 0.337 nan 8.150 nan 0.000 0.445 57 I N -1.100 119.288 120.570 -0.304 0.000 2.194 57 I HA -0.268 3.902 4.170 -0.000 0.000 0.246 57 I C 2.125 178.000 176.117 -0.404 0.000 1.093 57 I CA 1.599 62.531 61.300 -0.613 0.000 1.355 57 I CB -0.452 36.804 38.000 -1.239 0.000 1.046 57 I HN 0.445 nan 8.210 nan 0.000 0.413 58 Y N 0.345 120.598 120.300 -0.078 0.000 2.130 58 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 58 Y C 2.677 178.512 175.900 -0.107 0.000 1.124 58 Y CA 1.904 59.917 58.100 -0.145 0.000 1.118 58 Y CB -1.483 37.016 38.460 0.065 0.000 0.994 58 Y HN 0.068 nan 8.280 nan 0.000 0.497 59 T N 0.366 115.168 114.554 0.413 0.000 2.653 59 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 59 T C 2.009 176.811 174.700 0.171 0.000 1.035 59 T CA 2.219 64.551 62.100 0.387 0.000 1.154 59 T CB -0.984 68.236 68.868 0.587 0.000 0.862 59 T HN 0.230 nan 8.240 nan 0.000 0.441 60 V N 0.757 120.737 119.914 0.109 0.000 2.237 60 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 60 V C 2.044 178.185 176.094 0.078 0.000 1.046 60 V CA 1.846 64.189 62.300 0.072 0.000 1.007 60 V CB -1.394 30.436 31.823 0.011 0.000 0.638 60 V HN 0.372 nan 8.190 nan 0.000 0.445 61 F N 0.701 120.565 119.950 -0.143 0.000 2.087 61 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 61 F C 2.331 178.151 175.800 0.033 0.000 1.100 61 F CA 1.961 59.864 58.000 -0.162 0.000 1.226 61 F CB -0.504 38.237 39.000 -0.432 0.000 0.983 61 F HN 0.113 nan 8.300 nan 0.000 0.479 62 Y N -1.321 118.940 120.300 -0.064 0.000 2.286 62 Y HA -0.161 4.389 4.550 -0.000 0.000 0.293 62 Y C 2.162 177.989 175.900 -0.123 0.000 1.124 62 Y CA 0.016 57.983 58.100 -0.221 0.000 1.178 62 Y CB -0.161 37.813 38.460 -0.809 0.000 1.010 62 Y HN 0.045 nan 8.280 nan 0.000 0.536 63 L N -0.943 120.332 121.223 0.086 0.000 2.131 63 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 63 L C 2.032 179.030 176.870 0.212 0.000 1.092 63 L CA 1.463 56.391 54.840 0.147 0.000 0.759 63 L CB -1.249 40.904 42.059 0.156 0.000 0.903 63 L HN 0.448 nan 8.230 nan 0.000 0.435 64 W N -0.459 120.857 121.300 0.026 0.000 2.355 64 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 64 W C 2.265 178.909 176.519 0.209 0.000 1.206 64 W CA 1.902 59.308 57.345 0.102 0.000 1.284 64 W CB -0.298 29.127 29.460 -0.060 0.000 1.145 64 W HN -0.079 nan 8.180 nan 0.000 0.502 65 V N 1.514 121.400 119.914 -0.047 0.000 2.261 65 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 65 V C 2.466 178.512 176.094 -0.081 0.000 1.047 65 V CA 2.483 64.644 62.300 -0.230 0.000 1.015 65 V CB -1.292 30.536 31.823 0.008 0.000 0.642 65 V HN 0.201 nan 8.190 nan 0.000 0.446 66 R N -0.247 120.326 120.500 0.122 0.000 2.103 66 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 66 R C 2.008 178.351 176.300 0.071 0.000 1.142 66 R CA 2.414 58.614 56.100 0.166 0.000 0.960 66 R CB -0.880 29.563 30.300 0.238 0.000 0.858 66 R HN 0.654 nan 8.270 nan 0.000 0.439 67 W N 0.139 121.380 121.300 -0.098 0.000 2.332 67 W HA -0.300 4.360 4.660 -0.000 0.000 0.321 67 W C 1.932 178.296 176.519 -0.257 0.000 1.219 67 W CA 2.002 59.254 57.345 -0.154 0.000 1.277 67 W CB -1.178 28.186 29.460 -0.159 0.000 1.161 67 W HN 0.242 nan 8.180 nan 0.000 0.476 68 Y N 2.062 121.817 120.300 -0.909 0.000 2.114 68 Y HA -0.345 4.205 4.550 -0.000 0.000 0.282 68 Y C 2.638 178.018 175.900 -0.866 0.000 1.165 68 Y CA 3.239 60.499 58.100 -1.400 0.000 1.148 68 Y CB -0.735 36.939 38.460 -1.310 0.000 0.972 68 Y HN 0.387 nan 8.280 nan 0.000 0.504 69 E N -1.278 118.682 120.200 -0.400 0.000 2.216 69 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 69 E C 2.389 178.851 176.600 -0.231 0.000 0.988 69 E CA 0.872 57.190 56.400 -0.138 0.000 0.834 69 E CB -0.774 28.932 29.700 0.011 0.000 0.772 69 E HN 0.464 nan 8.360 nan 0.000 0.479 70 G N 1.438 110.089 108.800 -0.248 0.000 2.440 70 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 70 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 70 G C 1.651 176.463 174.900 -0.147 0.000 1.154 70 G CA 0.895 45.934 45.100 -0.102 0.000 0.767 70 G HN 0.254 nan 8.290 nan 0.000 0.552 71 V N -0.937 118.658 119.914 -0.531 0.000 2.951 71 V HA 0.131 4.251 4.120 -0.000 0.000 0.255 71 V C 1.793 177.516 176.094 -0.617 0.000 1.088 71 V CA 1.008 62.916 62.300 -0.654 0.000 1.109 71 V CB -0.250 30.956 31.823 -1.028 0.000 0.724 71 V HN 0.452 nan 8.190 nan 0.000 0.471 72 Y N -0.302 119.790 120.300 -0.347 0.000 2.430 72 Y HA 0.412 4.962 4.550 -0.000 0.000 0.248 72 Y C 2.261 178.220 175.900 0.098 0.000 1.108 72 Y CA -0.121 57.845 58.100 -0.224 0.000 1.264 72 Y CB -0.669 37.436 38.460 -0.592 0.000 1.172 72 Y HN 0.176 nan 8.280 nan 0.000 0.520 73 G N 0.062 108.925 108.800 0.105 0.000 2.440 73 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 73 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 73 G C 0.487 175.314 174.900 -0.122 0.000 1.154 73 G CA 0.212 45.183 45.100 -0.215 0.000 0.767 73 G HN 0.168 nan 8.290 nan 0.000 0.552 74 W N 0.567 121.916 121.300 0.081 0.000 2.417 74 W HA 0.514 5.174 4.660 -0.000 0.000 0.317 74 W C 0.092 176.643 176.519 0.053 0.000 1.121 74 W CA -0.387 57.008 57.345 0.084 0.000 1.208 74 W CB 0.650 30.142 29.460 0.053 0.000 1.253 74 W HN 0.179 nan 8.180 nan 0.000 0.533 75 S N 1.401 117.244 115.700 0.239 0.000 3.598 75 S HA 0.094 4.564 4.470 -0.000 0.000 0.602 75 S C 0.365 175.010 174.600 0.075 0.000 0.614 75 S CA 0.691 58.966 58.200 0.125 0.000 1.417 75 S CB -1.489 61.770 63.200 0.099 0.000 0.922 75 S HN 1.489 nan 8.310 nan 0.000 0.924 76 A N 1.949 124.813 122.820 0.073 0.000 1.708 76 A HA 0.003 4.323 4.320 -0.000 0.000 0.204 76 A C 1.562 179.379 177.584 0.389 0.000 0.603 76 A CA 0.666 52.780 52.037 0.128 0.000 1.269 76 A CB -1.660 17.260 19.000 -0.134 0.000 1.398 76 A HN 2.256 nan 8.150 nan 0.000 0.707 77 G N -0.376 108.638 108.800 0.357 0.000 3.262 77 G HA2 0.413 4.373 3.960 -0.000 0.000 0.228 77 G HA3 0.413 4.373 3.960 -0.000 0.000 0.228 77 G C 1.077 175.976 174.900 -0.002 0.000 1.197 77 G CA 0.915 46.082 45.100 0.112 0.000 0.819 77 G HN 0.587 nan 8.290 nan 0.000 0.531 78 L N -0.839 120.392 121.223 0.013 0.000 2.121 78 L HA 0.241 4.581 4.340 -0.000 0.000 0.200 78 L C 0.578 177.369 176.870 -0.132 0.000 1.077 78 L CA 0.444 55.245 54.840 -0.065 0.000 0.766 78 L CB 0.124 42.171 42.059 -0.021 0.000 0.931 78 L HN 0.029 nan 8.230 nan 0.000 0.452 79 D N -0.827 119.514 120.400 -0.099 0.000 2.373 79 D HA 0.094 4.734 4.640 -0.000 0.000 0.227 79 D C 1.102 177.220 176.300 -0.305 0.000 1.091 79 D CA 0.022 53.937 54.000 -0.141 0.000 0.840 79 D CB 1.228 42.019 40.800 -0.015 0.000 1.060 79 D HN 0.061 nan 8.370 nan 0.000 0.502 80 S N 2.854 118.147 115.700 -0.679 0.000 2.382 80 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 80 S C 1.616 175.893 174.600 -0.538 0.000 1.027 80 S CA 0.560 57.975 58.200 -1.308 0.000 0.991 80 S CB -0.403 62.006 63.200 -1.318 0.000 0.823 80 S HN 0.459 nan 8.310 nan 0.000 0.469 81 F N 2.761 122.609 119.950 -0.169 0.000 2.771 81 F HA 0.441 4.968 4.527 -0.000 0.000 0.299 81 F C 1.446 177.264 175.800 0.031 0.000 1.177 81 F CA -0.185 57.798 58.000 -0.029 0.000 1.450 81 F CB -0.740 38.243 39.000 -0.029 0.000 1.114 81 F HN 0.281 nan 8.300 nan 0.000 0.587 82 A N 0.179 123.106 122.820 0.178 0.000 2.310 82 A HA 0.428 4.748 4.320 -0.000 0.000 0.299 82 A C -1.440 176.270 177.584 0.210 0.000 1.147 82 A CA -1.319 50.820 52.037 0.171 0.000 0.818 82 A CB 0.336 19.413 19.000 0.128 0.000 1.096 82 A HN -0.008 nan 8.150 nan 0.000 0.495 83 P HA -0.142 nan 4.420 nan 0.000 0.219 83 P C 0.674 178.089 177.300 0.193 0.000 1.146 83 P CA 1.332 64.535 63.100 0.172 0.000 0.808 83 P CB 0.226 32.002 31.700 0.127 0.000 0.779 84 E N -1.915 118.392 120.200 0.180 0.000 2.268 84 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 84 E C 1.547 178.292 176.600 0.242 0.000 0.995 84 E CA 0.666 57.165 56.400 0.166 0.000 0.836 84 E CB -0.846 28.851 29.700 -0.004 0.000 0.763 84 E HN 0.303 nan 8.360 nan 0.000 0.491 85 F N 1.059 121.102 119.950 0.154 0.000 2.234 85 F HA -0.072 4.455 4.527 -0.000 0.000 0.296 85 F C 2.215 178.152 175.800 0.227 0.000 1.089 85 F CA 1.006 59.145 58.000 0.231 0.000 1.343 85 F CB 0.254 39.332 39.000 0.130 0.000 1.040 85 F HN -0.096 nan 8.300 nan 0.000 0.498 86 E N 0.434 120.794 120.200 0.267 0.000 2.023 86 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 86 E C 2.262 178.912 176.600 0.084 0.000 1.003 86 E CA 2.750 59.249 56.400 0.166 0.000 0.809 86 E CB -0.888 28.920 29.700 0.181 0.000 0.755 86 E HN 0.477 nan 8.360 nan 0.000 0.449 87 T N -1.975 112.645 114.554 0.109 0.000 2.701 87 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 87 T C 1.900 176.559 174.700 -0.069 0.000 1.040 87 T CA 1.449 63.568 62.100 0.032 0.000 1.147 87 T CB -0.846 68.036 68.868 0.025 0.000 0.865 87 T HN 0.220 nan 8.240 nan 0.000 0.426 88 Y N -0.836 119.320 120.300 -0.240 0.000 2.516 88 Y HA 0.277 4.827 4.550 -0.000 0.000 0.291 88 Y C 1.648 177.137 175.900 -0.685 0.000 1.131 88 Y CA -0.322 57.485 58.100 -0.488 0.000 1.281 88 Y CB -0.143 37.842 38.460 -0.792 0.000 1.013 88 Y HN 0.338 nan 8.280 nan 0.000 0.554 89 W N -3.848 117.326 121.300 -0.210 0.000 3.792 89 W HA 0.061 4.721 4.660 -0.000 0.000 0.217 89 W C 1.963 178.225 176.519 -0.429 0.000 1.098 89 W CA -0.106 56.960 57.345 -0.464 0.000 1.657 89 W CB -0.156 28.653 29.460 -1.085 0.000 0.773 89 W HN -0.278 nan 8.180 nan 0.000 0.836 90 M N 0.811 120.271 119.600 -0.234 0.000 2.098 90 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 90 M C 1.372 177.466 176.300 -0.343 0.000 1.072 90 M CA 1.658 56.802 55.300 -0.260 0.000 1.133 90 M CB -1.680 30.884 32.600 -0.061 0.000 1.344 90 M HN 0.019 nan 8.290 nan 0.000 0.414 91 N N 0.058 118.733 118.700 -0.042 0.000 2.060 91 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 91 N C 1.536 177.020 175.510 -0.043 0.000 1.028 91 N CA 1.541 54.635 53.050 0.073 0.000 0.861 91 N CB -0.463 38.060 38.487 0.059 0.000 1.029 91 N HN 0.182 nan 8.380 nan 0.000 0.428 92 F N 1.282 121.115 119.950 -0.195 0.000 2.063 92 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 92 F C 2.080 177.771 175.800 -0.182 0.000 1.105 92 F CA 1.387 59.284 58.000 -0.171 0.000 1.215 92 F CB -0.382 38.526 39.000 -0.154 0.000 0.972 92 F HN 0.076 nan 8.300 nan 0.000 0.483 93 L N -0.708 120.481 121.223 -0.057 0.000 1.957 93 L HA -0.359 3.981 4.340 -0.000 0.000 0.228 93 L C 2.528 179.242 176.870 -0.260 0.000 1.086 93 L CA 2.433 57.123 54.840 -0.249 0.000 0.796 93 L CB -1.098 40.564 42.059 -0.661 0.000 0.900 93 L HN 0.277 nan 8.230 nan 0.000 0.439 94 Y N -1.132 119.126 120.300 -0.070 0.000 2.333 94 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 94 Y C 2.620 178.466 175.900 -0.090 0.000 1.144 94 Y CA 1.049 59.097 58.100 -0.086 0.000 1.228 94 Y CB -1.520 36.885 38.460 -0.091 0.000 0.985 94 Y HN 0.195 nan 8.280 nan 0.000 0.542 95 T N 0.701 115.257 114.554 0.004 0.000 2.652 95 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 95 T C 1.782 176.413 174.700 -0.115 0.000 1.039 95 T CA 1.908 63.949 62.100 -0.098 0.000 1.153 95 T CB -0.337 68.393 68.868 -0.230 0.000 0.863 95 T HN 0.699 nan 8.240 nan 0.000 0.428 96 E N 0.949 121.078 120.200 -0.118 0.000 2.072 96 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 96 E C 2.195 178.784 176.600 -0.018 0.000 0.982 96 E CA 0.929 57.291 56.400 -0.063 0.000 0.803 96 E CB -0.384 29.332 29.700 0.027 0.000 0.755 96 E HN 0.347 nan 8.360 nan 0.000 0.453 97 I N 1.798 122.371 120.570 0.005 0.000 2.127 97 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 97 I C 2.699 178.806 176.117 -0.016 0.000 1.075 97 I CA 0.885 62.194 61.300 0.014 0.000 1.334 97 I CB -1.029 36.983 38.000 0.020 0.000 1.040 97 I HN 0.066 nan 8.210 nan 0.000 0.405 98 V N 1.247 121.150 119.914 -0.019 0.000 2.252 98 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 98 V C 2.682 178.736 176.094 -0.065 0.000 1.056 98 V CA 1.729 64.006 62.300 -0.038 0.000 1.022 98 V CB -0.558 31.244 31.823 -0.034 0.000 0.641 98 V HN 0.339 nan 8.190 nan 0.000 0.445 99 L N -0.545 120.632 121.223 -0.078 0.000 2.012 99 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 99 L C 2.587 179.388 176.870 -0.114 0.000 1.073 99 L CA 1.998 56.776 54.840 -0.103 0.000 0.748 99 L CB -0.762 41.224 42.059 -0.122 0.000 0.891 99 L HN 0.442 nan 8.230 nan 0.000 0.431 100 E N 0.399 120.543 120.200 -0.094 0.000 2.023 100 E HA -0.250 4.099 4.350 -0.000 0.000 0.196 100 E C 2.216 178.721 176.600 -0.158 0.000 1.003 100 E CA 1.513 57.849 56.400 -0.106 0.000 0.809 100 E CB -0.177 29.497 29.700 -0.043 0.000 0.755 100 E HN 0.400 nan 8.360 nan 0.000 0.449 101 I N 0.742 121.237 120.570 -0.124 0.000 2.087 101 I HA -0.340 3.829 4.170 -0.000 0.000 0.240 101 I C 2.415 178.428 176.117 -0.174 0.000 1.054 101 I CA 1.139 62.351 61.300 -0.147 0.000 1.311 101 I CB -0.514 37.433 38.000 -0.089 0.000 1.024 101 I HN 0.036 nan 8.210 nan 0.000 0.402 102 V N 0.921 120.756 119.914 -0.131 0.000 2.219 102 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 102 V C 2.543 178.545 176.094 -0.154 0.000 1.053 102 V CA 2.799 65.027 62.300 -0.120 0.000 1.009 102 V CB -1.237 30.530 31.823 -0.093 0.000 0.636 102 V HN 0.554 nan 8.190 nan 0.000 0.445 103 T N 0.728 115.181 114.554 -0.169 0.000 2.595 103 T HA -0.255 4.094 4.350 -0.000 0.000 0.264 103 T C 2.063 176.588 174.700 -0.292 0.000 1.058 103 T CA 1.826 63.816 62.100 -0.183 0.000 1.166 103 T CB -0.831 67.937 68.868 -0.167 0.000 0.863 103 T HN 0.581 nan 8.240 nan 0.000 0.415 104 A N 1.732 124.280 122.820 -0.453 0.000 1.958 104 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 104 A C 2.631 179.697 177.584 -0.863 0.000 1.178 104 A CA 2.343 53.799 52.037 -0.969 0.000 0.642 104 A CB -1.168 17.115 19.000 -1.195 0.000 0.816 104 A HN 0.477 nan 8.150 nan 0.000 0.453 105 S N -0.085 115.354 115.700 -0.435 0.000 2.344 105 S HA -0.198 4.272 4.470 -0.000 0.000 0.217 105 S C 1.928 176.487 174.600 -0.068 0.000 1.033 105 S CA 1.694 59.779 58.200 -0.192 0.000 1.017 105 S CB -0.702 62.430 63.200 -0.113 0.000 0.941 105 S HN 0.916 nan 8.310 nan 0.000 0.430 106 I N 0.433 120.968 120.570 -0.059 0.000 2.361 106 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 106 I C 1.873 178.061 176.117 0.119 0.000 1.133 106 I CA 1.328 62.650 61.300 0.038 0.000 1.413 106 I CB -0.486 37.518 38.000 0.007 0.000 1.073 106 I HN 0.215 nan 8.210 nan 0.000 0.424 107 L N -0.435 120.805 121.223 0.028 0.000 2.049 107 L HA -0.099 4.241 4.340 -0.000 0.000 0.203 107 L C 2.405 179.497 176.870 0.370 0.000 1.074 107 L CA 1.817 56.749 54.840 0.154 0.000 0.749 107 L CB -0.717 41.370 42.059 0.047 0.000 0.907 107 L HN 0.426 nan 8.230 nan 0.000 0.439 108 W N 0.238 121.652 121.300 0.189 0.000 2.379 108 W HA 0.018 4.678 4.660 -0.000 0.000 0.307 108 W C 2.503 179.167 176.519 0.241 0.000 1.200 108 W CA 0.784 58.249 57.345 0.199 0.000 1.297 108 W CB -1.783 27.753 29.460 0.127 0.000 1.140 108 W HN 0.222 nan 8.180 nan 0.000 0.507 109 G N -0.213 108.830 108.800 0.406 0.000 2.469 109 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 109 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 109 G C 1.424 176.521 174.900 0.329 0.000 1.150 109 G CA 1.357 46.651 45.100 0.324 0.000 0.763 109 G HN 0.272 nan 8.290 nan 0.000 0.561 110 Y N 1.306 121.740 120.300 0.223 0.000 2.030 110 Y HA -0.188 4.362 4.550 -0.000 0.000 0.274 110 Y C 2.680 178.714 175.900 0.223 0.000 1.153 110 Y CA 1.999 60.219 58.100 0.201 0.000 1.115 110 Y CB -0.609 37.970 38.460 0.198 0.000 0.969 110 Y HN 0.125 nan 8.280 nan 0.000 0.488 111 L N -0.882 120.486 121.223 0.241 0.000 2.042 111 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 111 L C 2.610 179.529 176.870 0.082 0.000 1.076 111 L CA 1.705 56.639 54.840 0.157 0.000 0.749 111 L CB -0.955 41.326 42.059 0.370 0.000 0.893 111 L HN 0.551 nan 8.230 nan 0.000 0.432 112 W N 1.331 122.666 121.300 0.059 0.000 2.358 112 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 112 W C 2.397 178.905 176.519 -0.019 0.000 1.208 112 W CA 1.419 58.781 57.345 0.029 0.000 1.274 112 W CB 0.032 29.535 29.460 0.071 0.000 1.138 112 W HN 0.050 nan 8.180 nan 0.000 0.515 113 K N 0.527 120.926 120.400 -0.001 0.000 2.116 113 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 113 K C 1.979 178.445 176.600 -0.223 0.000 1.052 113 K CA 2.039 58.265 56.287 -0.102 0.000 0.952 113 K CB -1.115 31.403 32.500 0.030 0.000 0.729 113 K HN 0.169 nan 8.250 nan 0.000 0.446 114 T N -0.549 113.834 114.554 -0.284 0.000 3.439 114 T HA 0.030 4.380 4.350 -0.000 0.000 0.251 114 T C 0.643 175.184 174.700 -0.266 0.000 1.108 114 T CA -0.438 61.481 62.100 -0.302 0.000 0.982 114 T CB -0.478 68.114 68.868 -0.459 0.000 1.024 114 T HN 0.131 nan 8.240 nan 0.000 0.573 115 R N 1.631 121.922 120.500 -0.348 0.000 2.484 115 R HA -0.025 4.315 4.340 -0.000 0.000 0.293 115 R C -0.630 175.488 176.300 -0.303 0.000 1.023 115 R CA -0.247 55.614 56.100 -0.398 0.000 1.037 115 R CB 0.045 29.906 30.300 -0.731 0.000 0.951 115 R HN 0.103 nan 8.270 nan 0.000 0.418 116 D N 3.791 124.047 120.400 -0.241 0.000 2.376 116 D HA -0.066 4.574 4.640 -0.000 0.000 0.278 116 D C 1.133 177.324 176.300 -0.183 0.000 1.384 116 D CA 0.097 53.989 54.000 -0.179 0.000 1.033 116 D CB 0.456 41.165 40.800 -0.152 0.000 1.102 116 D HN 0.581 nan 8.370 nan 0.000 0.530 117 R N 4.147 124.545 120.500 -0.169 0.000 2.127 117 R HA -0.152 4.188 4.340 -0.000 0.000 0.228 117 R C 0.584 176.811 176.300 -0.121 0.000 1.125 117 R CA 1.542 57.548 56.100 -0.156 0.000 0.904 117 R CB -0.526 29.697 30.300 -0.127 0.000 0.831 117 R HN 0.526 nan 8.270 nan 0.000 0.431 118 N N 0.916 119.560 118.700 -0.093 0.000 2.500 118 N HA 0.052 4.792 4.740 -0.000 0.000 0.236 118 N C 0.390 175.855 175.510 -0.074 0.000 1.022 118 N CA -0.060 52.945 53.050 -0.075 0.000 0.935 118 N CB 0.729 39.181 38.487 -0.058 0.000 1.147 118 N HN 0.505 nan 8.380 nan 0.000 0.512 119 L N 1.778 122.954 121.223 -0.079 0.000 2.693 119 L HA 0.480 4.820 4.340 -0.000 0.000 0.235 119 L C 1.916 178.749 176.870 -0.061 0.000 1.127 119 L CA -0.230 54.565 54.840 -0.075 0.000 0.914 119 L CB 0.001 42.004 42.059 -0.093 0.000 1.193 119 L HN 0.333 nan 8.230 nan 0.000 0.502 120 A N 1.821 124.607 122.820 -0.056 0.000 1.923 120 A HA -0.125 4.195 4.320 -0.000 0.000 0.222 120 A C 1.442 179.002 177.584 -0.040 0.000 1.258 120 A CA 2.131 54.141 52.037 -0.046 0.000 0.670 120 A CB -0.846 18.129 19.000 -0.041 0.000 0.834 120 A HN 0.722 nan 8.150 nan 0.000 0.470 121 A N -1.122 121.675 122.820 -0.038 0.000 2.323 121 A HA 0.676 4.996 4.320 -0.000 0.000 0.305 121 A C -0.836 176.729 177.584 -0.033 0.000 1.275 121 A CA -0.287 51.730 52.037 -0.033 0.000 0.804 121 A CB 0.521 19.505 19.000 -0.028 0.000 1.152 121 A HN 0.455 nan 8.150 nan 0.000 0.487 122 L N 2.542 123.746 121.223 -0.032 0.000 2.562 122 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 122 L C 0.645 177.503 176.870 -0.020 0.000 0.949 122 L CA -0.500 54.324 54.840 -0.027 0.000 0.879 122 L CB 2.418 44.458 42.059 -0.032 0.000 1.278 122 L HN 0.867 nan 8.230 nan 0.000 0.404 123 T N 0.207 114.752 114.554 -0.014 0.000 2.836 123 T HA -0.037 4.313 4.350 -0.000 0.000 0.343 123 T C -1.504 173.193 174.700 -0.005 0.000 1.081 123 T CA -0.489 61.606 62.100 -0.009 0.000 1.126 123 T CB -0.039 68.826 68.868 -0.005 0.000 1.060 123 T HN 0.519 nan 8.240 nan 0.000 0.536 124 P HA -0.069 nan 4.420 nan 0.000 0.220 124 P C 1.484 178.793 177.300 0.015 0.000 1.148 124 P CA 0.837 63.939 63.100 0.004 0.000 0.803 124 P CB 0.068 31.770 31.700 0.005 0.000 0.782 125 R N 0.323 120.830 120.500 0.012 0.000 2.115 125 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 125 R C 2.321 178.643 176.300 0.036 0.000 1.111 125 R CA 1.251 57.363 56.100 0.020 0.000 0.976 125 R CB -0.253 30.056 30.300 0.014 0.000 0.870 125 R HN 0.065 nan 8.270 nan 0.000 0.445 126 E N 0.281 120.499 120.200 0.030 0.000 2.051 126 E HA -0.186 4.164 4.350 -0.000 0.000 0.189 126 E C 1.301 177.931 176.600 0.050 0.000 0.979 126 E CA 0.760 57.185 56.400 0.042 0.000 0.803 126 E CB -0.132 29.582 29.700 0.023 0.000 0.761 126 E HN 0.458 nan 8.360 nan 0.000 0.451 127 E N 0.520 120.735 120.200 0.025 0.000 2.533 127 E HA -0.119 4.231 4.350 -0.000 0.000 0.203 127 E C 1.330 177.950 176.600 0.033 0.000 1.101 127 E CA 0.028 56.439 56.400 0.018 0.000 0.894 127 E CB 0.182 29.876 29.700 -0.010 0.000 0.843 127 E HN 0.077 nan 8.360 nan 0.000 0.552 128 L N -0.787 120.464 121.223 0.046 0.000 2.588 128 L HA 0.110 4.450 4.340 -0.000 0.000 0.194 128 L C 2.242 179.163 176.870 0.085 0.000 1.070 128 L CA 0.464 55.317 54.840 0.022 0.000 0.852 128 L CB -0.559 41.506 42.059 0.009 0.000 1.199 128 L HN 0.042 nan 8.230 nan 0.000 0.486 129 R N 0.565 121.157 120.500 0.153 0.000 2.140 129 R HA -0.235 4.105 4.340 -0.000 0.000 0.250 129 R C 2.257 178.730 176.300 0.290 0.000 1.150 129 R CA 2.140 58.378 56.100 0.230 0.000 0.966 129 R CB -0.186 30.199 30.300 0.141 0.000 0.869 129 R HN 0.232 nan 8.270 nan 0.000 0.445 130 R N -0.136 120.513 120.500 0.249 0.000 2.064 130 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 130 R C 1.568 178.151 176.300 0.471 0.000 1.144 130 R CA 1.919 58.230 56.100 0.353 0.000 0.932 130 R CB -0.391 30.043 30.300 0.222 0.000 0.833 130 R HN 0.584 nan 8.270 nan 0.000 0.429 131 N N 0.003 118.906 118.700 0.337 0.000 2.567 131 N HA -0.100 4.640 4.740 -0.000 0.000 0.195 131 N C 0.415 176.154 175.510 0.383 0.000 1.242 131 N CA 0.069 53.368 53.050 0.415 0.000 0.884 131 N CB 0.086 38.753 38.487 0.300 0.000 1.007 131 N HN 0.073 nan 8.380 nan 0.000 0.450 132 F N 1.966 122.110 119.950 0.323 0.000 2.202 132 F HA 0.075 4.602 4.527 -0.000 0.000 0.279 132 F C 2.538 178.499 175.800 0.269 0.000 1.077 132 F CA 0.338 58.493 58.000 0.258 0.000 1.193 132 F CB -0.913 38.197 39.000 0.183 0.000 1.090 132 F HN -0.043 nan 8.300 nan 0.000 0.516 133 T N -0.872 113.971 114.554 0.482 0.000 2.685 133 T HA -0.333 4.017 4.350 -0.000 0.000 0.268 133 T C 1.791 176.692 174.700 0.334 0.000 1.034 133 T CA 2.172 64.465 62.100 0.321 0.000 1.149 133 T CB -0.692 68.309 68.868 0.223 0.000 0.860 133 T HN 0.326 nan 8.240 nan 0.000 0.449 134 H N 0.931 120.283 119.070 0.470 0.000 2.353 134 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 134 H C 2.048 177.692 175.328 0.527 0.000 1.103 134 H CA 1.420 57.821 56.048 0.588 0.000 1.293 134 H CB -0.710 29.493 29.762 0.734 0.000 1.372 134 H HN 0.220 nan 8.280 nan 0.000 0.501 135 L N 0.050 121.427 121.223 0.257 0.000 2.056 135 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 135 L C 2.485 179.471 176.870 0.193 0.000 1.078 135 L CA 1.352 56.294 54.840 0.169 0.000 0.749 135 L CB -0.888 41.377 42.059 0.344 0.000 0.901 135 L HN 0.277 nan 8.230 nan 0.000 0.433 136 V N -1.372 118.670 119.914 0.214 0.000 2.282 136 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 136 V C 2.259 178.428 176.094 0.126 0.000 1.057 136 V CA 2.308 64.690 62.300 0.136 0.000 1.032 136 V CB -1.198 30.700 31.823 0.125 0.000 0.645 136 V HN 0.554 nan 8.190 nan 0.000 0.447 137 W N -0.654 120.737 121.300 0.151 0.000 2.318 137 W HA -0.213 4.447 4.660 -0.000 0.000 0.313 137 W C 2.295 178.942 176.519 0.213 0.000 1.221 137 W CA 0.976 58.428 57.345 0.179 0.000 1.266 137 W CB -0.512 29.064 29.460 0.193 0.000 1.150 137 W HN 0.156 nan 8.180 nan 0.000 0.496 138 L N -0.487 120.970 121.223 0.391 0.000 2.191 138 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 138 L C 2.116 179.164 176.870 0.298 0.000 1.103 138 L CA 1.302 56.327 54.840 0.309 0.000 0.769 138 L CB -1.176 40.969 42.059 0.143 0.000 0.908 138 L HN -0.141 nan 8.230 nan 0.000 0.438 139 V N -0.850 119.204 119.914 0.234 0.000 2.323 139 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 139 V C 2.632 178.856 176.094 0.217 0.000 1.041 139 V CA 1.499 63.903 62.300 0.173 0.000 1.025 139 V CB -0.892 30.992 31.823 0.102 0.000 0.656 139 V HN 0.497 nan 8.190 nan 0.000 0.451 140 A N -0.818 122.162 122.820 0.268 0.000 1.883 140 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 140 A C 2.173 179.961 177.584 0.341 0.000 1.186 140 A CA 2.263 54.498 52.037 0.329 0.000 0.624 140 A CB -0.885 18.360 19.000 0.408 0.000 0.822 140 A HN 0.623 nan 8.150 nan 0.000 0.444 141 Y N 0.762 121.256 120.300 0.324 0.000 2.081 141 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 141 Y C 2.721 178.743 175.900 0.203 0.000 1.163 141 Y CA 1.432 59.710 58.100 0.296 0.000 1.135 141 Y CB -0.841 37.782 38.460 0.271 0.000 0.970 141 Y HN 0.321 nan 8.280 nan 0.000 0.498 142 A N 0.292 123.139 122.820 0.045 0.000 1.883 142 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 142 A C 2.406 180.043 177.584 0.088 0.000 1.186 142 A CA 1.608 53.624 52.037 -0.035 0.000 0.624 142 A CB -1.843 17.202 19.000 0.075 0.000 0.822 142 A HN 0.850 nan 8.150 nan 0.000 0.444 143 W N 0.396 121.648 121.300 -0.080 0.000 2.318 143 W HA -0.267 4.393 4.660 -0.000 0.000 0.313 143 W C 2.503 179.047 176.519 0.042 0.000 1.221 143 W CA 1.573 58.896 57.345 -0.037 0.000 1.266 143 W CB -0.066 29.363 29.460 -0.051 0.000 1.150 143 W HN 0.461 nan 8.180 nan 0.000 0.496 144 A N 0.591 123.362 122.820 -0.081 0.000 1.883 144 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 144 A C 1.833 179.400 177.584 -0.029 0.000 1.186 144 A CA 1.850 53.885 52.037 -0.004 0.000 0.624 144 A CB -1.128 17.967 19.000 0.158 0.000 0.822 144 A HN 0.288 nan 8.150 nan 0.000 0.444 145 I N -1.458 118.915 120.570 -0.329 0.000 2.208 145 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 145 I C 2.462 178.336 176.117 -0.405 0.000 1.097 145 I CA 2.005 62.886 61.300 -0.698 0.000 1.363 145 I CB -1.091 36.537 38.000 -0.621 0.000 1.051 145 I HN 0.648 nan 8.210 nan 0.000 0.413 146 Y N 0.713 120.819 120.300 -0.323 0.000 2.097 146 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 146 Y C 2.504 178.165 175.900 -0.398 0.000 1.152 146 Y CA 1.902 59.776 58.100 -0.377 0.000 1.136 146 Y CB -0.726 37.444 38.460 -0.484 0.000 0.975 146 Y HN 0.025 nan 8.280 nan 0.000 0.498 147 W N 0.427 121.315 121.300 -0.686 0.000 2.335 147 W HA -0.096 4.564 4.660 -0.000 0.000 0.311 147 W C 2.748 179.058 176.519 -0.348 0.000 1.213 147 W CA 1.556 58.478 57.345 -0.703 0.000 1.274 147 W CB -0.922 28.226 29.460 -0.520 0.000 1.148 147 W HN 0.221 nan 8.180 nan 0.000 0.498 148 G N -0.437 108.405 108.800 0.071 0.000 2.402 148 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 148 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 148 G C 1.545 176.583 174.900 0.230 0.000 1.162 148 G CA 1.318 46.573 45.100 0.259 0.000 0.777 148 G HN 0.315 nan 8.290 nan 0.000 0.539 149 A N -0.362 122.418 122.820 -0.066 0.000 1.973 149 A HA 0.376 4.696 4.320 -0.000 0.000 0.210 149 A C 2.405 179.914 177.584 -0.126 0.000 1.200 149 A CA 1.697 53.705 52.037 -0.049 0.000 0.707 149 A CB -0.315 18.583 19.000 -0.170 0.000 0.862 149 A HN 0.366 nan 8.150 nan 0.000 0.461 150 S N -1.805 113.712 115.700 -0.304 0.000 2.310 150 S HA -0.026 4.444 4.470 -0.000 0.000 0.205 150 S C 1.824 176.197 174.600 -0.379 0.000 1.020 150 S CA 0.991 59.002 58.200 -0.316 0.000 0.939 150 S CB -0.744 62.280 63.200 -0.292 0.000 0.919 150 S HN 0.511 nan 8.310 nan 0.000 0.501 151 Y N 1.081 120.892 120.300 -0.814 0.000 1.979 151 Y HA -0.210 4.340 4.550 -0.000 0.000 0.262 151 Y C 2.004 177.598 175.900 -0.509 0.000 1.142 151 Y CA 2.508 60.167 58.100 -0.734 0.000 1.096 151 Y CB -0.784 37.057 38.460 -1.030 0.000 0.958 151 Y HN 0.403 nan 8.280 nan 0.000 0.484 152 F N -0.661 119.190 119.950 -0.164 0.000 2.333 152 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 152 F C 2.283 177.922 175.800 -0.268 0.000 1.083 152 F CA 1.352 59.216 58.000 -0.226 0.000 1.395 152 F CB -0.441 38.468 39.000 -0.151 0.000 1.056 152 F HN 0.097 nan 8.300 nan 0.000 0.529 153 T N -0.956 113.561 114.554 -0.060 0.000 2.735 153 T HA -0.170 4.180 4.350 -0.000 0.000 0.256 153 T C 1.751 176.401 174.700 -0.083 0.000 1.042 153 T CA 1.017 63.096 62.100 -0.034 0.000 1.147 153 T CB -0.255 68.652 68.868 0.065 0.000 0.865 153 T HN 0.217 nan 8.240 nan 0.000 0.421 154 E N 0.691 120.811 120.200 -0.134 0.000 2.401 154 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 154 E C 2.189 178.692 176.600 -0.162 0.000 1.023 154 E CA 0.479 56.806 56.400 -0.122 0.000 0.859 154 E CB 0.052 29.681 29.700 -0.119 0.000 0.780 154 E HN 0.481 nan 8.360 nan 0.000 0.523 155 Q N 0.523 120.170 119.800 -0.255 0.000 1.994 155 Q HA -0.198 4.142 4.340 -0.000 0.000 0.198 155 Q C 1.740 177.657 176.000 -0.138 0.000 0.976 155 Q CA 1.703 57.355 55.803 -0.252 0.000 0.828 155 Q CB -0.105 28.413 28.738 -0.366 0.000 0.894 155 Q HN 0.159 nan 8.270 nan 0.000 0.432 156 D N -0.509 119.792 120.400 -0.166 0.000 2.218 156 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 156 D C 1.639 177.909 176.300 -0.050 0.000 1.007 156 D CA 1.902 55.788 54.000 -0.190 0.000 0.879 156 D CB -0.633 40.043 40.800 -0.206 0.000 0.918 156 D HN 0.466 nan 8.370 nan 0.000 0.449 157 G N -1.015 107.793 108.800 0.014 0.000 2.421 157 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 157 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 157 G C 1.697 176.632 174.900 0.058 0.000 1.171 157 G CA 1.998 47.144 45.100 0.077 0.000 0.775 157 G HN 0.493 nan 8.290 nan 0.000 0.543 158 T N -2.986 111.578 114.554 0.018 0.000 2.812 158 T HA -0.154 4.196 4.350 -0.000 0.000 0.264 158 T C 2.054 176.778 174.700 0.039 0.000 1.042 158 T CA 1.315 63.431 62.100 0.027 0.000 1.140 158 T CB -0.496 68.392 68.868 0.032 0.000 0.870 158 T HN 0.461 nan 8.240 nan 0.000 0.445 159 W N 1.269 122.444 121.300 -0.208 0.000 2.338 159 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 159 W C 2.312 178.667 176.519 -0.272 0.000 1.212 159 W CA 1.486 58.650 57.345 -0.302 0.000 1.264 159 W CB -0.357 28.838 29.460 -0.442 0.000 1.142 159 W HN 0.436 nan 8.180 nan 0.000 0.512 160 H N 0.027 119.035 119.070 -0.103 0.000 2.387 160 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 160 H C 2.233 177.446 175.328 -0.192 0.000 1.090 160 H CA 1.483 57.437 56.048 -0.157 0.000 1.332 160 H CB -0.341 29.377 29.762 -0.073 0.000 1.386 160 H HN 0.214 nan 8.280 nan 0.000 0.516 161 Q N -0.500 119.283 119.800 -0.028 0.000 2.291 161 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 161 Q C 2.175 178.088 176.000 -0.146 0.000 0.970 161 Q CA 1.491 57.253 55.803 -0.069 0.000 0.876 161 Q CB -0.170 28.545 28.738 -0.038 0.000 0.935 161 Q HN 0.524 nan 8.270 nan 0.000 0.455 162 T N -1.938 112.451 114.554 -0.275 0.000 2.999 162 T HA 0.180 4.530 4.350 -0.000 0.000 0.247 162 T C 0.678 175.094 174.700 -0.473 0.000 1.012 162 T CA -0.134 61.762 62.100 -0.341 0.000 1.048 162 T CB 0.463 69.124 68.868 -0.345 0.000 1.020 162 T HN 0.065 nan 8.240 nan 0.000 0.478 163 I N 3.036 123.198 120.570 -0.680 0.000 2.465 163 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 163 I C -0.468 175.431 176.117 -0.364 0.000 1.014 163 I CA -1.498 59.465 61.300 -0.563 0.000 1.093 163 I CB 1.833 39.388 38.000 -0.741 0.000 1.267 163 I HN -0.147 nan 8.210 nan 0.000 0.431 164 V N 5.309 125.086 119.914 -0.228 0.000 2.450 164 V HA 0.156 4.276 4.120 -0.000 0.000 0.281 164 V C 0.897 176.911 176.094 -0.133 0.000 1.019 164 V CA -0.602 61.615 62.300 -0.137 0.000 1.062 164 V CB -0.887 30.878 31.823 -0.098 0.000 0.979 164 V HN 0.742 nan 8.190 nan 0.000 0.477 165 R N 3.221 123.667 120.500 -0.091 0.000 2.623 165 R HA 0.187 4.527 4.340 -0.000 0.000 0.271 165 R C -0.084 176.169 176.300 -0.079 0.000 1.043 165 R CA -0.460 55.589 56.100 -0.085 0.000 1.083 165 R CB 0.664 30.960 30.300 -0.007 0.000 0.974 165 R HN 0.591 nan 8.270 nan 0.000 0.436 166 D N 0.373 120.692 120.400 -0.136 0.000 2.388 166 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 166 D C 0.211 176.389 176.300 -0.204 0.000 1.035 166 D CA 0.967 54.867 54.000 -0.167 0.000 0.875 166 D CB 0.676 41.304 40.800 -0.286 0.000 0.984 166 D HN 0.709 nan 8.370 nan 0.000 0.508 167 T N -2.936 111.528 114.554 -0.149 0.000 2.778 167 T HA 0.292 4.642 4.350 -0.000 0.000 0.293 167 T C 0.127 174.831 174.700 0.007 0.000 1.144 167 T CA -0.735 61.330 62.100 -0.058 0.000 1.010 167 T CB 1.640 70.530 68.868 0.037 0.000 1.325 167 T HN -0.299 nan 8.240 nan 0.000 0.515 168 D N -0.488 119.858 120.400 -0.091 0.000 2.340 168 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 168 D C -0.450 175.716 176.300 -0.222 0.000 1.039 168 D CA 0.611 54.502 54.000 -0.181 0.000 0.866 168 D CB 0.044 40.599 40.800 -0.408 0.000 0.913 168 D HN 0.370 nan 8.370 nan 0.000 0.523 169 F N 1.195 121.310 119.950 0.274 0.000 2.831 169 F HA 0.105 4.632 4.527 -0.000 0.000 0.355 169 F C 0.861 176.795 175.800 0.223 0.000 1.341 169 F CA -0.909 57.264 58.000 0.288 0.000 1.201 169 F CB -0.054 39.081 39.000 0.225 0.000 1.058 169 F HN -0.301 nan 8.300 nan 0.000 0.514 170 T N -1.363 113.312 114.554 0.201 0.000 2.903 170 T HA 0.063 4.413 4.350 -0.000 0.000 0.314 170 T C -1.385 173.170 174.700 -0.241 0.000 1.078 170 T CA -1.244 60.821 62.100 -0.057 0.000 1.114 170 T CB 0.889 69.613 68.868 -0.239 0.000 0.987 170 T HN -0.013 nan 8.240 nan 0.000 0.548 171 P HA -0.284 nan 4.420 nan 0.000 0.219 171 P C 1.878 178.725 177.300 -0.755 0.000 1.159 171 P CA 2.287 64.607 63.100 -1.299 0.000 0.944 171 P CB -0.460 30.197 31.700 -1.737 0.000 0.792 172 S N -2.395 112.824 115.700 -0.802 0.000 2.507 172 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 172 S C 1.797 176.140 174.600 -0.428 0.000 0.988 172 S CA 0.897 58.732 58.200 -0.608 0.000 0.944 172 S CB -1.512 61.289 63.200 -0.665 0.000 0.762 172 S HN 0.360 nan 8.310 nan 0.000 0.526 173 H N 0.670 119.532 119.070 -0.347 0.000 2.399 173 H HA 0.197 4.753 4.556 -0.000 0.000 0.300 173 H C 1.889 177.188 175.328 -0.049 0.000 1.048 173 H CA 0.886 56.781 56.048 -0.254 0.000 1.370 173 H CB 0.074 29.866 29.762 0.049 0.000 1.428 173 H HN 0.297 nan 8.280 nan 0.000 0.534 174 I N 0.958 121.659 120.570 0.219 0.000 2.248 174 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 174 I C 2.050 178.251 176.117 0.139 0.000 1.107 174 I CA 1.604 63.091 61.300 0.311 0.000 1.373 174 I CB -0.796 37.325 38.000 0.201 0.000 1.055 174 I HN 0.330 nan 8.210 nan 0.000 0.418 175 I N 0.091 120.600 120.570 -0.101 0.000 2.385 175 I HA -0.143 4.027 4.170 -0.000 0.000 0.244 175 I C 2.653 178.530 176.117 -0.399 0.000 1.089 175 I CA 0.683 61.836 61.300 -0.245 0.000 1.410 175 I CB -0.390 37.370 38.000 -0.400 0.000 1.117 175 I HN 0.158 nan 8.210 nan 0.000 0.429 176 E N 1.453 121.363 120.200 -0.484 0.000 2.051 176 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 176 E C 2.201 178.282 176.600 -0.865 0.000 0.991 176 E CA 1.720 57.744 56.400 -0.627 0.000 0.799 176 E CB -0.031 29.254 29.700 -0.693 0.000 0.748 176 E HN 0.451 nan 8.360 nan 0.000 0.449 177 F N -1.191 118.371 119.950 -0.646 0.000 2.123 177 F HA -0.080 4.447 4.527 -0.000 0.000 0.289 177 F C 1.791 177.216 175.800 -0.625 0.000 1.099 177 F CA 0.356 57.842 58.000 -0.857 0.000 1.234 177 F CB -0.089 38.234 39.000 -1.128 0.000 1.034 177 F HN 0.025 nan 8.300 nan 0.000 0.479 178 Y N -0.940 119.476 120.300 0.193 0.000 2.466 178 Y HA 0.139 4.689 4.550 -0.000 0.000 0.272 178 Y C 1.445 177.431 175.900 0.144 0.000 1.169 178 Y CA -0.122 58.085 58.100 0.178 0.000 1.285 178 Y CB -0.124 38.451 38.460 0.191 0.000 1.078 178 Y HN 0.060 nan 8.280 nan 0.000 0.523 179 L N -2.114 119.220 121.223 0.185 0.000 2.515 179 L HA 0.219 4.559 4.340 -0.000 0.000 0.202 179 L C 2.150 179.154 176.870 0.222 0.000 1.056 179 L CA 1.042 56.014 54.840 0.219 0.000 0.847 179 L CB -0.696 41.526 42.059 0.272 0.000 1.131 179 L HN -0.026 nan 8.230 nan 0.000 0.484 180 S N -1.098 114.662 115.700 0.100 0.000 2.335 180 S HA -0.155 4.315 4.470 -0.000 0.000 0.216 180 S C 2.011 176.892 174.600 0.468 0.000 1.032 180 S CA 1.559 59.893 58.200 0.224 0.000 1.000 180 S CB -0.384 62.795 63.200 -0.036 0.000 0.928 180 S HN 0.497 nan 8.310 nan 0.000 0.434 181 Y N 1.646 122.142 120.300 0.327 0.000 2.128 181 Y HA 0.009 4.559 4.550 -0.000 0.000 0.284 181 Y C -0.426 175.453 175.900 -0.036 0.000 1.154 181 Y CA 0.538 58.764 58.100 0.211 0.000 1.149 181 Y CB -2.445 36.128 38.460 0.187 0.000 0.976 181 Y HN 0.350 nan 8.280 nan 0.000 0.505 182 P HA -0.194 nan 4.420 nan 0.000 0.213 182 P C 1.966 179.369 177.300 0.172 0.000 1.170 182 P CA 1.759 64.954 63.100 0.158 0.000 0.902 182 P CB -0.131 31.666 31.700 0.162 0.000 0.789 183 I N -1.606 119.108 120.570 0.239 0.000 2.143 183 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 183 I C 2.550 178.937 176.117 0.450 0.000 1.068 183 I CA 2.100 63.582 61.300 0.303 0.000 1.326 183 I CB -0.613 37.597 38.000 0.350 0.000 1.028 183 I HN 0.056 nan 8.210 nan 0.000 0.412 184 Y N 0.673 121.236 120.300 0.438 0.000 2.448 184 Y HA 0.026 4.576 4.550 -0.000 0.000 0.289 184 Y C 2.195 178.418 175.900 0.539 0.000 1.114 184 Y CA 0.800 59.175 58.100 0.460 0.000 1.235 184 Y CB -0.682 37.979 38.460 0.334 0.000 1.045 184 Y HN 0.233 nan 8.280 nan 0.000 0.554 185 I N -0.134 120.295 120.570 -0.236 0.000 2.394 185 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 185 I C 1.804 178.227 176.117 0.509 0.000 1.136 185 I CA 1.530 62.904 61.300 0.124 0.000 1.425 185 I CB -0.383 37.634 38.000 0.027 0.000 1.079 185 I HN 0.234 nan 8.210 nan 0.000 0.425 186 I N 1.351 122.201 120.570 0.467 0.000 2.202 186 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 186 I C 2.510 179.037 176.117 0.683 0.000 1.091 186 I CA 1.891 63.565 61.300 0.624 0.000 1.368 186 I CB -0.861 37.313 38.000 0.289 0.000 1.058 186 I HN 0.279 nan 8.210 nan 0.000 0.410 187 T N 0.611 115.541 114.554 0.628 0.000 2.720 187 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 187 T C 1.962 176.985 174.700 0.538 0.000 1.037 187 T CA 1.479 64.005 62.100 0.711 0.000 1.144 187 T CB -0.935 68.442 68.868 0.848 0.000 0.864 187 T HN 0.593 nan 8.240 nan 0.000 0.444 188 G N 0.943 110.035 108.800 0.488 0.000 2.586 188 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 188 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 188 G C 1.272 176.077 174.900 -0.158 0.000 1.216 188 G CA 0.792 45.720 45.100 -0.288 0.000 0.786 188 G HN 0.450 nan 8.290 nan 0.000 0.583 189 F N 1.826 121.731 119.950 -0.075 0.000 2.063 189 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 189 F C 3.205 178.906 175.800 -0.165 0.000 1.109 189 F CA 1.446 59.282 58.000 -0.273 0.000 1.212 189 F CB -0.456 38.061 39.000 -0.805 0.000 0.973 189 F HN 0.260 nan 8.300 nan 0.000 0.480 190 A N 0.137 123.060 122.820 0.172 0.000 1.884 190 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 190 A C 2.403 179.714 177.584 -0.455 0.000 1.197 190 A CA 2.417 54.361 52.037 -0.156 0.000 0.637 190 A CB -1.548 17.193 19.000 -0.432 0.000 0.827 190 A HN 0.394 nan 8.150 nan 0.000 0.450 191 A N -1.145 121.482 122.820 -0.321 0.000 1.884 191 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 191 A C 2.118 179.854 177.584 0.253 0.000 1.197 191 A CA 2.001 54.032 52.037 -0.009 0.000 0.637 191 A CB -0.958 18.137 19.000 0.159 0.000 0.827 191 A HN 0.864 nan 8.150 nan 0.000 0.450 192 F N 0.599 120.606 119.950 0.095 0.000 2.065 192 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 192 F C 2.001 177.756 175.800 -0.075 0.000 1.112 192 F CA 2.192 60.262 58.000 0.116 0.000 1.212 192 F CB -0.306 38.665 39.000 -0.049 0.000 0.975 192 F HN 0.207 nan 8.300 nan 0.000 0.476 193 I N -0.970 119.656 120.570 0.093 0.000 2.226 193 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 193 I C 2.244 178.363 176.117 0.004 0.000 1.100 193 I CA 1.684 63.015 61.300 0.051 0.000 1.374 193 I CB -0.949 37.156 38.000 0.174 0.000 1.057 193 I HN 0.261 nan 8.210 nan 0.000 0.413 194 Y N 1.939 122.182 120.300 -0.095 0.000 2.030 194 Y HA -0.406 4.144 4.550 -0.000 0.000 0.274 194 Y C 2.637 178.539 175.900 0.003 0.000 1.153 194 Y CA 1.992 60.089 58.100 -0.004 0.000 1.115 194 Y CB -0.489 37.964 38.460 -0.011 0.000 0.969 194 Y HN 0.126 nan 8.280 nan 0.000 0.488 195 A N 0.655 123.509 122.820 0.057 0.000 1.903 195 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 195 A C 2.298 179.773 177.584 -0.181 0.000 1.191 195 A CA 2.204 54.144 52.037 -0.161 0.000 0.638 195 A CB -0.852 17.847 19.000 -0.502 0.000 0.823 195 A HN 0.457 nan 8.150 nan 0.000 0.451 196 K N -0.540 119.596 120.400 -0.441 0.000 2.147 196 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 196 K C 1.835 178.321 176.600 -0.192 0.000 1.049 196 K CA 1.949 58.001 56.287 -0.392 0.000 0.936 196 K CB -0.401 31.779 32.500 -0.533 0.000 0.722 196 K HN 0.717 nan 8.250 nan 0.000 0.446 197 T N -3.455 110.976 114.554 -0.204 0.000 3.023 197 T HA 0.209 4.559 4.350 -0.000 0.000 0.253 197 T C 1.730 176.265 174.700 -0.275 0.000 1.038 197 T CA -0.209 61.751 62.100 -0.235 0.000 0.962 197 T CB 0.512 69.241 68.868 -0.231 0.000 1.018 197 T HN -0.034 nan 8.240 nan 0.000 0.521 198 R N -0.378 119.919 120.500 -0.337 0.000 2.167 198 R HA 0.534 4.874 4.340 -0.000 0.000 0.195 198 R C -0.466 175.700 176.300 -0.225 0.000 1.027 198 R CA 0.200 56.066 56.100 -0.389 0.000 1.114 198 R CB -0.091 29.670 30.300 -0.898 0.000 1.075 198 R HN 0.235 nan 8.270 nan 0.000 0.538 199 L N 2.233 123.356 121.223 -0.166 0.000 2.309 199 L HA 0.399 4.739 4.340 -0.000 0.000 0.282 199 L C -1.807 174.964 176.870 -0.164 0.000 1.036 199 L CA -1.755 53.008 54.840 -0.129 0.000 0.806 199 L CB 1.681 43.661 42.059 -0.132 0.000 1.220 199 L HN 0.093 nan 8.230 nan 0.000 0.429 200 P HA -0.058 nan 4.420 nan 0.000 0.255 200 P C 1.041 178.263 177.300 -0.130 0.000 1.248 200 P CA 0.272 63.300 63.100 -0.121 0.000 0.807 200 P CB 0.125 31.777 31.700 -0.080 0.000 1.150 201 F N 0.610 120.271 119.950 -0.482 0.000 2.802 201 F HA 0.220 4.747 4.527 -0.000 0.000 0.300 201 F C 0.235 175.576 175.800 -0.766 0.000 1.168 201 F CA -0.721 56.906 58.000 -0.622 0.000 1.433 201 F CB -0.627 37.911 39.000 -0.770 0.000 1.115 201 F HN -0.258 nan 8.300 nan 0.000 0.582 202 F N 0.730 120.507 119.950 -0.288 0.000 2.438 202 F HA 0.529 5.056 4.527 -0.000 0.000 0.315 202 F C 0.972 176.580 175.800 -0.320 0.000 1.258 202 F CA -0.816 56.921 58.000 -0.439 0.000 1.180 202 F CB -0.674 38.021 39.000 -0.508 0.000 1.412 202 F HN -0.019 nan 8.300 nan 0.000 0.544 232 T N 4.094 118.636 114.554 -0.019 0.000 3.842 232 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 232 T C 1.374 176.045 174.700 -0.048 0.000 1.173 232 T CA -0.140 61.987 62.100 0.044 0.000 1.142 232 T CB -0.839 68.156 68.868 0.212 0.000 1.191 232 T HN 0.301 nan 8.240 nan 0.000 0.895 233 F N -0.012 119.881 119.950 -0.095 0.000 2.171 233 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 233 F C 1.997 177.806 175.800 0.016 0.000 1.090 233 F CA 0.460 58.428 58.000 -0.052 0.000 1.293 233 F CB -0.515 38.435 39.000 -0.082 0.000 1.013 233 F HN 0.458 nan 8.300 nan 0.000 0.486 234 W N 0.156 121.335 121.300 -0.203 0.000 2.287 234 W HA -0.345 4.315 4.660 -0.000 0.000 0.341 234 W C 2.330 178.869 176.519 0.033 0.000 1.361 234 W CA 1.556 58.835 57.345 -0.110 0.000 1.241 234 W CB -1.713 27.692 29.460 -0.091 0.000 1.120 234 W HN -0.004 nan 8.180 nan 0.000 0.468 235 F N -0.006 120.050 119.950 0.178 0.000 2.605 235 F HA -0.208 4.319 4.527 -0.000 0.000 0.296 235 F C 2.015 177.844 175.800 0.049 0.000 1.146 235 F CA 1.680 59.724 58.000 0.074 0.000 1.478 235 F CB -0.517 38.520 39.000 0.062 0.000 1.107 235 F HN -0.055 nan 8.300 nan 0.000 0.600 236 M N -0.044 119.701 119.600 0.243 0.000 3.058 236 M HA 0.113 4.593 4.480 -0.000 0.000 0.242 236 M C 1.874 178.324 176.300 0.250 0.000 1.512 236 M CA 1.544 56.972 55.300 0.214 0.000 1.274 236 M CB -0.730 32.014 32.600 0.239 0.000 1.179 236 M HN -0.008 nan 8.290 nan 0.000 0.573 237 E N 1.374 121.713 120.200 0.231 0.000 2.136 237 E HA -0.295 4.055 4.350 -0.000 0.000 0.202 237 E C 1.406 178.116 176.600 0.184 0.000 1.019 237 E CA 2.340 58.858 56.400 0.196 0.000 0.819 237 E CB -0.999 28.785 29.700 0.141 0.000 0.739 237 E HN 0.842 nan 8.360 nan 0.000 0.458 238 E N 0.054 120.287 120.200 0.055 0.000 2.431 238 E HA 0.095 4.445 4.350 -0.000 0.000 0.200 238 E C 0.410 177.003 176.600 -0.011 0.000 0.995 238 E CA -0.116 56.267 56.400 -0.028 0.000 0.915 238 E CB 0.061 29.630 29.700 -0.217 0.000 0.930 238 E HN 0.105 nan 8.360 nan 0.000 0.496 239 L N 1.802 123.019 121.223 -0.010 0.000 2.451 239 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 239 L C -0.817 175.947 176.870 -0.175 0.000 1.258 239 L CA 0.721 55.506 54.840 -0.092 0.000 1.132 239 L CB -1.429 40.574 42.059 -0.094 0.000 1.361 239 L HN 0.261 nan 8.230 nan 0.000 0.438 240 F N 0.914 120.822 119.950 -0.070 0.000 2.426 240 F HA 0.033 4.560 4.527 -0.000 0.000 0.376 240 F C 0.478 176.235 175.800 -0.073 0.000 1.348 240 F CA -0.149 57.813 58.000 -0.064 0.000 1.022 240 F CB 0.044 39.014 39.000 -0.051 0.000 1.740 240 F HN 0.057 nan 8.300 nan 0.000 0.472 241 V N 0.555 120.487 119.914 0.031 0.000 2.502 241 V HA 0.423 4.543 4.120 -0.000 0.000 0.234 241 V C 1.667 177.735 176.094 -0.043 0.000 1.072 241 V CA 1.547 63.844 62.300 -0.005 0.000 1.094 241 V CB 0.782 32.582 31.823 -0.038 0.000 0.761 241 V HN 0.195 nan 8.190 nan 0.000 0.489 242 A N 0.368 123.126 122.820 -0.103 0.000 2.423 242 A HA 0.486 4.806 4.320 -0.000 0.000 0.246 242 A C -1.975 175.472 177.584 -0.228 0.000 1.278 242 A CA -0.637 51.308 52.037 -0.153 0.000 0.903 242 A CB -0.852 18.057 19.000 -0.152 0.000 0.997 242 A HN 0.575 nan 8.150 nan 0.000 0.510 243 P HA 0.208 nan 4.420 nan 0.000 0.268 243 P C 0.352 177.523 177.300 -0.216 0.000 1.205 243 P CA 0.242 63.154 63.100 -0.313 0.000 0.771 243 P CB 0.505 31.803 31.700 -0.670 0.000 0.858 244 L N 0.454 121.610 121.223 -0.113 0.000 4.192 244 L HA -0.211 4.129 4.340 -0.000 0.000 0.403 244 L C 1.419 178.178 176.870 -0.186 0.000 1.163 244 L CA 0.975 55.807 54.840 -0.014 0.000 0.937 244 L CB -2.550 39.525 42.059 0.026 0.000 2.134 244 L HN 0.746 nan 8.230 nan 0.000 0.754 245 H N -0.948 117.862 119.070 -0.432 0.000 2.357 245 H HA -0.196 4.360 4.556 -0.000 0.000 0.301 245 H C 2.065 177.343 175.328 -0.084 0.000 1.082 245 H CA 2.276 57.923 56.048 -0.668 0.000 1.342 245 H CB -0.173 29.279 29.762 -0.517 0.000 1.389 245 H HN 0.487 nan 8.280 nan 0.000 0.511 246 Y N 1.369 121.531 120.300 -0.230 0.000 2.139 246 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 246 Y C 2.749 178.664 175.900 0.025 0.000 1.179 246 Y CA 1.887 59.886 58.100 -0.169 0.000 1.161 246 Y CB -0.844 37.596 38.460 -0.033 0.000 0.970 246 Y HN 0.400 nan 8.280 nan 0.000 0.511 247 G N -0.151 108.721 108.800 0.120 0.000 2.606 247 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.221 247 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.221 247 G C 1.407 176.518 174.900 0.352 0.000 1.152 247 G CA 1.339 46.607 45.100 0.280 0.000 0.765 247 G HN 0.584 nan 8.290 nan 0.000 0.595 248 F N 0.713 120.809 119.950 0.245 0.000 2.660 248 F HA 0.355 4.882 4.527 -0.000 0.000 0.302 248 F C 1.591 177.465 175.800 0.124 0.000 1.103 248 F CA -0.200 58.010 58.000 0.350 0.000 1.340 248 F CB 0.705 40.094 39.000 0.648 0.000 1.048 248 F HN -0.034 nan 8.300 nan 0.000 0.551 249 V N 0.833 120.572 119.914 -0.291 0.000 3.623 249 V HA -0.066 4.054 4.120 -0.000 0.000 0.271 249 V C 1.660 177.598 176.094 -0.261 0.000 1.248 249 V CA 0.832 62.931 62.300 -0.334 0.000 1.156 249 V CB 0.094 31.765 31.823 -0.253 0.000 0.870 249 V HN 0.514 nan 8.190 nan 0.000 0.453 250 I N -1.339 119.061 120.570 -0.284 0.000 3.971 250 I HA 0.105 4.275 4.170 -0.000 0.000 0.303 250 I C 1.895 178.058 176.117 0.077 0.000 1.233 250 I CA 0.635 61.865 61.300 -0.118 0.000 1.346 250 I CB 0.425 38.252 38.000 -0.288 0.000 1.273 250 I HN 0.337 nan 8.210 nan 0.000 0.448 251 F N 1.759 121.735 119.950 0.043 0.000 2.234 251 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 251 F C 2.032 177.811 175.800 -0.035 0.000 1.087 251 F CA 1.421 59.500 58.000 0.132 0.000 1.340 251 F CB 0.050 39.265 39.000 0.358 0.000 1.031 251 F HN 0.067 nan 8.300 nan 0.000 0.500 252 G N -1.503 107.238 108.800 -0.099 0.000 2.650 252 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 252 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 252 G C 0.089 174.930 174.900 -0.099 0.000 1.136 252 G CA 0.040 44.745 45.100 -0.658 0.000 0.789 252 G HN 0.534 nan 8.290 nan 0.000 0.536 253 W N 0.436 121.633 121.300 -0.171 0.000 1.023 253 W HA 0.490 5.150 4.660 -0.000 0.000 0.305 253 W C 0.378 176.883 176.519 -0.023 0.000 0.850 253 W CA -0.624 56.673 57.345 -0.081 0.000 1.790 253 W CB 0.149 29.565 29.460 -0.073 0.000 1.654 253 W HN -0.151 nan 8.180 nan 0.000 0.495 254 L N 1.535 122.589 121.223 -0.283 0.000 2.168 254 L HA 0.237 4.577 4.340 -0.000 0.000 0.203 254 L C 2.308 178.794 176.870 -0.640 0.000 1.078 254 L CA 1.839 56.405 54.840 -0.456 0.000 0.780 254 L CB -1.526 40.407 42.059 -0.210 0.000 0.939 254 L HN 0.242 nan 8.230 nan 0.000 0.451 255 A N 0.489 123.087 122.820 -0.370 0.000 4.264 255 A HA -0.347 3.973 4.320 -0.000 0.000 0.855 255 A C 1.892 179.240 177.584 -0.393 0.000 1.351 255 A CA 2.145 54.023 52.037 -0.265 0.000 2.862 255 A CB -1.543 17.390 19.000 -0.111 0.000 1.560 255 A HN 0.357 nan 8.150 nan 0.000 0.906 256 L N -0.827 120.224 121.223 -0.288 0.000 2.261 256 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 256 L C 2.885 179.645 176.870 -0.182 0.000 1.114 256 L CA 2.432 57.231 54.840 -0.068 0.000 0.777 256 L CB -1.571 40.614 42.059 0.209 0.000 0.910 256 L HN 0.816 nan 8.230 nan 0.000 0.440 257 A N -0.271 122.172 122.820 -0.628 0.000 1.927 257 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 257 A C 1.245 178.654 177.584 -0.291 0.000 1.185 257 A CA 1.638 53.321 52.037 -0.590 0.000 0.639 257 A CB -0.653 17.700 19.000 -1.079 0.000 0.820 257 A HN 0.255 nan 8.150 nan 0.000 0.451 258 V N 0.252 120.009 119.914 -0.262 0.000 2.270 258 V HA 0.555 4.675 4.120 -0.000 0.000 0.263 258 V C -0.172 175.876 176.094 -0.077 0.000 1.066 258 V CA 0.578 62.797 62.300 -0.135 0.000 0.857 258 V CB -0.717 31.046 31.823 -0.101 0.000 1.099 258 V HN 0.785 nan 8.190 nan 0.000 0.476 259 M N 0.000 119.567 119.600 -0.054 0.000 2.572 259 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 259 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 259 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411