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 1f1m_1_A DATA FIRST_RESID 40 DATA SEQUENCE PNLTEISKKI TESNAVVLAV KEVETLLTSI DELAKAIGKK IKSDVSLDNE DATA SEQUENCE ADHNGSLMSG AYLISTLITK KISAIKDSGE LKAEIEKAKK CSEEFTAKLK DATA SEQUENCE GEHTDLGKEG VTDDNAKKAI LKTNNDKTKG ADELEKLFES VKNLSKAAKE DATA SEQUENCE MLTNSVKELT SP 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.299 177.300 -0.002 0.000 1.155 40 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 40 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 41 N N 2.053 120.752 118.700 -0.002 0.000 2.406 41 N HA 0.074 4.813 4.740 -0.001 0.000 0.274 41 N C 1.245 176.754 175.510 -0.002 0.000 1.249 41 N CA -0.109 52.940 53.050 -0.002 0.000 0.951 41 N CB 0.256 38.742 38.487 -0.002 0.000 1.241 41 N HN 0.419 nan 8.380 nan 0.000 0.485 42 L N 1.904 123.126 121.223 -0.002 0.000 2.191 42 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 42 L C 1.832 178.701 176.870 -0.002 0.000 1.103 42 L CA 0.989 55.828 54.840 -0.002 0.000 0.769 42 L CB -0.520 41.538 42.059 -0.001 0.000 0.908 42 L HN 0.557 nan 8.230 nan 0.000 0.438 43 T N -0.253 114.300 114.554 -0.002 0.000 2.737 43 T HA -0.176 4.173 4.350 -0.001 0.000 0.265 43 T C 1.717 176.416 174.700 -0.002 0.000 1.038 43 T CA 1.659 63.758 62.100 -0.002 0.000 1.144 43 T CB -0.148 68.719 68.868 -0.001 0.000 0.866 43 T HN 0.600 nan 8.240 nan 0.000 0.434 44 E N 1.038 121.236 120.200 -0.002 0.000 2.106 44 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 44 E C 2.119 178.717 176.600 -0.002 0.000 0.984 44 E CA 0.948 57.347 56.400 -0.002 0.000 0.806 44 E CB -0.531 29.168 29.700 -0.002 0.000 0.750 44 E HN 0.454 nan 8.360 nan 0.000 0.458 45 I N 2.349 122.917 120.570 -0.002 0.000 2.286 45 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 45 I C 2.781 178.897 176.117 -0.003 0.000 1.104 45 I CA 1.330 62.628 61.300 -0.003 0.000 1.397 45 I CB -0.447 37.552 38.000 -0.003 0.000 1.072 45 I HN 0.237 nan 8.210 nan 0.000 0.417 46 S N 1.049 116.747 115.700 -0.002 0.000 2.382 46 S HA -0.269 4.200 4.470 -0.001 0.000 0.228 46 S C 2.047 176.646 174.600 -0.002 0.000 1.027 46 S CA 1.339 59.538 58.200 -0.002 0.000 0.991 46 S CB -0.463 62.736 63.200 -0.002 0.000 0.823 46 S HN 0.411 nan 8.310 nan 0.000 0.469 47 K N 1.483 121.882 120.400 -0.002 0.000 2.026 47 K HA -0.094 4.225 4.320 -0.001 0.000 0.208 47 K C 2.192 178.790 176.600 -0.003 0.000 1.048 47 K CA 1.333 57.619 56.287 -0.003 0.000 0.929 47 K CB -0.195 32.304 32.500 -0.002 0.000 0.713 47 K HN 0.377 nan 8.250 nan 0.000 0.439 48 K N 0.483 120.881 120.400 -0.003 0.000 2.097 48 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 48 K C 2.174 178.772 176.600 -0.004 0.000 1.049 48 K CA 1.418 57.702 56.287 -0.004 0.000 0.933 48 K CB -0.126 32.372 32.500 -0.004 0.000 0.717 48 K HN 0.210 nan 8.250 nan 0.000 0.442 49 I N 0.834 121.402 120.570 -0.004 0.000 2.179 49 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 49 I C 2.216 178.331 176.117 -0.004 0.000 1.088 49 I CA 1.350 62.648 61.300 -0.004 0.000 1.357 49 I CB -0.569 37.429 38.000 -0.003 0.000 1.051 49 I HN 0.179 nan 8.210 nan 0.000 0.409 50 T N 0.295 114.847 114.554 -0.003 0.000 2.684 50 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 50 T C 1.746 176.444 174.700 -0.004 0.000 1.036 50 T CA 1.577 63.675 62.100 -0.003 0.000 1.148 50 T CB -0.291 68.575 68.868 -0.003 0.000 0.863 50 T HN 0.420 nan 8.240 nan 0.000 0.436 51 E N 1.195 121.393 120.200 -0.004 0.000 2.051 51 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 51 E C 2.656 179.253 176.600 -0.005 0.000 0.991 51 E CA 1.494 57.891 56.400 -0.004 0.000 0.799 51 E CB -0.188 29.509 29.700 -0.004 0.000 0.748 51 E HN 0.585 nan 8.360 nan 0.000 0.449 52 S N 1.222 116.918 115.700 -0.006 0.000 2.382 52 S HA -0.224 4.245 4.470 -0.001 0.000 0.228 52 S C 1.848 176.443 174.600 -0.007 0.000 1.027 52 S CA 1.543 59.739 58.200 -0.007 0.000 0.991 52 S CB -0.404 62.792 63.200 -0.007 0.000 0.823 52 S HN 0.160 nan 8.310 nan 0.000 0.469 53 N N 2.318 121.014 118.700 -0.006 0.000 2.244 53 N HA 0.054 4.793 4.740 -0.001 0.000 0.183 53 N C 1.751 177.257 175.510 -0.006 0.000 1.016 53 N CA 1.328 54.375 53.050 -0.006 0.000 0.866 53 N CB -0.662 37.822 38.487 -0.005 0.000 0.980 53 N HN 0.520 nan 8.380 nan 0.000 0.430 54 A N -0.203 122.614 122.820 -0.005 0.000 1.930 54 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 54 A C 2.301 179.881 177.584 -0.006 0.000 1.175 54 A CA 1.435 53.469 52.037 -0.005 0.000 0.627 54 A CB -0.722 18.276 19.000 -0.004 0.000 0.815 54 A HN 0.179 nan 8.150 nan 0.000 0.443 55 V N -0.454 119.455 119.914 -0.007 0.000 2.358 55 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 55 V C 2.534 178.622 176.094 -0.011 0.000 1.047 55 V CA 1.870 64.165 62.300 -0.009 0.000 1.035 55 V CB -0.819 30.998 31.823 -0.010 0.000 0.658 55 V HN 0.354 nan 8.190 nan 0.000 0.452 56 V N -0.091 119.817 119.914 -0.011 0.000 2.407 56 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 56 V C 2.294 178.381 176.094 -0.011 0.000 1.055 56 V CA 1.861 64.154 62.300 -0.013 0.000 1.049 56 V CB -0.536 31.280 31.823 -0.012 0.000 0.662 56 V HN 0.448 nan 8.190 nan 0.000 0.455 57 L N -0.151 121.067 121.223 -0.008 0.000 2.093 57 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 57 L C 2.687 179.554 176.870 -0.005 0.000 1.085 57 L CA 1.339 56.175 54.840 -0.005 0.000 0.755 57 L CB -0.718 41.339 42.059 -0.004 0.000 0.904 57 L HN 0.358 nan 8.230 nan 0.000 0.435 58 A N -0.360 122.456 122.820 -0.006 0.000 1.898 58 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 58 A C 2.282 179.861 177.584 -0.008 0.000 1.181 58 A CA 1.431 53.464 52.037 -0.006 0.000 0.620 58 A CB -0.647 18.349 19.000 -0.006 0.000 0.819 58 A HN 0.187 nan 8.150 nan 0.000 0.442 59 V N 0.099 120.006 119.914 -0.012 0.000 2.548 59 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 59 V C 2.502 178.586 176.094 -0.017 0.000 1.055 59 V CA 2.219 64.508 62.300 -0.018 0.000 1.065 59 V CB -0.530 31.277 31.823 -0.026 0.000 0.681 59 V HN 0.561 nan 8.190 nan 0.000 0.462 60 K N 0.796 121.189 120.400 -0.012 0.000 2.147 60 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 60 K C 1.972 178.572 176.600 0.000 0.000 1.049 60 K CA 1.500 57.783 56.287 -0.007 0.000 0.936 60 K CB -0.257 32.240 32.500 -0.004 0.000 0.722 60 K HN 0.566 nan 8.250 nan 0.000 0.446 61 E N -0.605 119.595 120.200 0.000 0.000 2.077 61 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 61 E C 1.866 178.471 176.600 0.008 0.000 0.989 61 E CA 1.360 57.763 56.400 0.005 0.000 0.800 61 E CB 0.026 29.728 29.700 0.003 0.000 0.746 61 E HN 0.051 nan 8.360 nan 0.000 0.452 62 V N 1.359 121.275 119.914 0.003 0.000 2.295 62 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 62 V C 2.364 178.466 176.094 0.012 0.000 1.049 62 V CA 2.052 64.356 62.300 0.006 0.000 1.024 62 V CB -0.476 31.345 31.823 -0.004 0.000 0.648 62 V HN 0.295 nan 8.190 nan 0.000 0.447 63 E N -0.003 120.199 120.200 0.003 0.000 2.085 63 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 63 E C 2.164 178.792 176.600 0.047 0.000 0.994 63 E CA 1.894 58.302 56.400 0.014 0.000 0.801 63 E CB -0.090 29.605 29.700 -0.009 0.000 0.743 63 E HN 0.634 nan 8.360 nan 0.000 0.453 64 T N 1.132 115.706 114.554 0.033 0.000 2.904 64 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 64 T C 1.835 176.559 174.700 0.039 0.000 1.059 64 T CA 0.622 62.744 62.100 0.036 0.000 1.137 64 T CB -0.058 68.824 68.868 0.024 0.000 0.879 64 T HN 0.155 nan 8.240 nan 0.000 0.467 65 L N 0.439 121.683 121.223 0.036 0.000 2.141 65 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 65 L C 2.350 179.251 176.870 0.050 0.000 1.094 65 L CA 0.984 55.847 54.840 0.039 0.000 0.763 65 L CB -0.519 41.561 42.059 0.035 0.000 0.908 65 L HN 0.274 nan 8.230 nan 0.000 0.437 66 L N -1.001 120.258 121.223 0.060 0.000 2.093 66 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 66 L C 2.559 179.463 176.870 0.056 0.000 1.085 66 L CA 1.255 56.137 54.840 0.069 0.000 0.755 66 L CB -0.735 41.405 42.059 0.134 0.000 0.904 66 L HN 0.218 nan 8.230 nan 0.000 0.435 67 T N -0.725 113.869 114.554 0.068 0.000 2.788 67 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 67 T C 2.116 176.830 174.700 0.023 0.000 1.044 67 T CA 1.595 63.722 62.100 0.044 0.000 1.139 67 T CB -0.160 68.740 68.868 0.053 0.000 0.867 67 T HN 0.550 nan 8.240 nan 0.000 0.454 68 S N 1.218 116.937 115.700 0.031 0.000 2.402 68 S HA 0.010 4.480 4.470 -0.001 0.000 0.229 68 S C 2.049 176.668 174.600 0.032 0.000 1.021 68 S CA 0.654 58.871 58.200 0.029 0.000 0.974 68 S CB -0.680 62.539 63.200 0.032 0.000 0.800 68 S HN 0.506 nan 8.310 nan 0.000 0.484 69 I N 2.075 122.668 120.570 0.039 0.000 2.353 69 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 69 I C 1.982 178.112 176.117 0.021 0.000 1.119 69 I CA 1.269 62.600 61.300 0.051 0.000 1.417 69 I CB -0.409 37.638 38.000 0.078 0.000 1.078 69 I HN 0.215 nan 8.210 nan 0.000 0.421 70 D N 0.582 120.975 120.400 -0.013 0.000 2.178 70 D HA -0.201 4.439 4.640 -0.001 0.000 0.201 70 D C 2.024 178.311 176.300 -0.020 0.000 0.980 70 D CA 1.103 55.078 54.000 -0.042 0.000 0.842 70 D CB -0.056 40.694 40.800 -0.084 0.000 0.948 70 D HN 0.244 nan 8.370 nan 0.000 0.472 71 E N 0.350 120.547 120.200 -0.004 0.000 2.107 71 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 71 E C 2.250 178.856 176.600 0.011 0.000 0.982 71 E CA 0.293 56.695 56.400 0.002 0.000 0.809 71 E CB -0.193 29.512 29.700 0.008 0.000 0.756 71 E HN 0.229 nan 8.360 nan 0.000 0.459 72 L N -0.211 121.025 121.223 0.021 0.000 2.046 72 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 72 L C 2.417 179.303 176.870 0.028 0.000 1.077 72 L CA 1.151 56.010 54.840 0.031 0.000 0.747 72 L CB -0.631 41.456 42.059 0.047 0.000 0.896 72 L HN 0.178 nan 8.230 nan 0.000 0.432 73 A N 0.229 123.063 122.820 0.023 0.000 1.978 73 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 73 A C 2.226 179.815 177.584 0.008 0.000 1.170 73 A CA 1.673 53.720 52.037 0.017 0.000 0.636 73 A CB -0.361 18.641 19.000 0.003 0.000 0.810 73 A HN 0.368 nan 8.150 nan 0.000 0.448 74 K N -0.500 119.902 120.400 0.003 0.000 2.439 74 K HA 0.141 4.460 4.320 -0.001 0.000 0.197 74 K C 1.611 178.215 176.600 0.008 0.000 1.041 74 K CA 0.656 56.944 56.287 0.001 0.000 0.970 74 K CB -0.095 32.403 32.500 -0.003 0.000 0.773 74 K HN 0.438 nan 8.250 nan 0.000 0.479 75 A N 0.983 123.811 122.820 0.014 0.000 2.275 75 A HA 0.153 4.472 4.320 -0.001 0.000 0.212 75 A C 0.681 178.279 177.584 0.022 0.000 1.201 75 A CA -0.280 51.768 52.037 0.018 0.000 0.843 75 A CB -0.138 18.874 19.000 0.021 0.000 0.873 75 A HN 0.110 nan 8.150 nan 0.000 0.492 76 I N 0.713 121.296 120.570 0.021 0.000 2.741 76 I HA 0.170 4.340 4.170 -0.001 0.000 0.288 76 I C 1.528 177.657 176.117 0.021 0.000 1.192 76 I CA 1.346 62.660 61.300 0.023 0.000 1.426 76 I CB 0.186 38.197 38.000 0.018 0.000 1.367 76 I HN 0.456 nan 8.210 nan 0.000 0.563 77 G N 4.457 113.274 108.800 0.028 0.000 2.160 77 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.251 77 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.251 77 G C 0.092 175.011 174.900 0.031 0.000 1.008 77 G CA -0.122 44.995 45.100 0.029 0.000 0.724 77 G HN 0.522 nan 8.290 nan 0.000 0.514 78 K N -0.178 120.241 120.400 0.032 0.000 2.350 78 K HA 0.729 5.049 4.320 -0.001 0.000 0.241 78 K C 0.181 176.797 176.600 0.027 0.000 0.994 78 K CA -0.625 55.678 56.287 0.026 0.000 0.839 78 K CB 2.154 34.665 32.500 0.019 0.000 1.244 78 K HN 0.585 nan 8.250 nan 0.000 0.443 79 K N -0.062 120.350 120.400 0.020 0.000 2.502 79 K HA 0.480 4.800 4.320 -0.001 0.000 0.257 79 K C -0.569 176.038 176.600 0.010 0.000 0.938 79 K CA -0.756 55.539 56.287 0.015 0.000 0.819 79 K CB 1.172 33.680 32.500 0.012 0.000 1.333 79 K HN 0.371 nan 8.250 nan 0.000 0.434 80 I N 3.939 124.513 120.570 0.007 0.000 2.505 80 I HA 0.003 4.173 4.170 -0.001 0.000 0.287 80 I C 0.562 176.682 176.117 0.004 0.000 1.104 80 I CA 0.034 61.338 61.300 0.006 0.000 1.387 80 I CB 0.132 38.135 38.000 0.005 0.000 1.404 80 I HN 0.680 nan 8.210 nan 0.000 0.528 81 K N 3.651 124.053 120.400 0.004 0.000 2.502 81 K HA 0.455 4.775 4.320 -0.001 0.000 0.252 81 K C 0.337 176.939 176.600 0.003 0.000 1.043 81 K CA -0.758 55.531 56.287 0.003 0.000 0.999 81 K CB 0.585 33.087 32.500 0.004 0.000 1.343 81 K HN 0.412 nan 8.250 nan 0.000 0.513 82 S N -0.486 115.215 115.700 0.002 0.000 2.930 82 S HA 0.100 4.570 4.470 -0.001 0.000 0.257 82 S C -0.856 173.745 174.600 0.002 0.000 1.208 82 S CA -0.354 57.847 58.200 0.002 0.000 1.233 82 S CB -0.932 62.268 63.200 0.001 0.000 0.900 82 S HN 0.641 nan 8.310 nan 0.000 0.472 83 D N -0.958 119.443 120.400 0.003 0.000 2.596 83 D HA 0.410 5.050 4.640 -0.001 0.000 0.262 83 D C 0.869 177.171 176.300 0.003 0.000 1.210 83 D CA -0.793 53.209 54.000 0.003 0.000 0.873 83 D CB 1.249 42.051 40.800 0.003 0.000 1.408 83 D HN -0.160 nan 8.370 nan 0.000 0.441 84 V N 0.102 120.017 119.914 0.003 0.000 2.343 84 V HA -0.066 4.054 4.120 -0.001 0.000 0.247 84 V C 1.259 177.355 176.094 0.004 0.000 1.051 84 V CA 1.600 63.902 62.300 0.003 0.000 1.036 84 V CB -0.416 31.409 31.823 0.003 0.000 0.654 84 V HN 0.517 nan 8.190 nan 0.000 0.451 85 S N -0.805 114.897 115.700 0.003 0.000 2.601 85 S HA 0.467 4.936 4.470 -0.001 0.000 0.271 85 S C -0.350 174.253 174.600 0.005 0.000 1.305 85 S CA -0.613 57.589 58.200 0.004 0.000 1.022 85 S CB 0.474 63.676 63.200 0.003 0.000 0.940 85 S HN 0.267 nan 8.310 nan 0.000 0.525 86 L N 2.666 123.892 121.223 0.006 0.000 2.439 86 L HA 0.472 4.812 4.340 -0.001 0.000 0.259 86 L C 0.693 177.568 176.870 0.008 0.000 1.129 86 L CA -0.667 54.177 54.840 0.007 0.000 0.803 86 L CB 0.645 42.709 42.059 0.009 0.000 1.161 86 L HN 0.658 nan 8.230 nan 0.000 0.462 87 D N -0.214 120.192 120.400 0.009 0.000 2.442 87 D HA 0.242 4.882 4.640 -0.001 0.000 0.254 87 D C -0.847 175.462 176.300 0.014 0.000 1.069 87 D CA -0.497 53.509 54.000 0.010 0.000 1.017 87 D CB 1.313 42.118 40.800 0.009 0.000 1.172 87 D HN 0.369 nan 8.370 nan 0.000 0.561 88 N N 0.994 119.703 118.700 0.016 0.000 2.498 88 N HA 0.295 5.035 4.740 -0.001 0.000 0.287 88 N C -0.848 174.680 175.510 0.031 0.000 1.097 88 N CA -0.066 52.996 53.050 0.021 0.000 0.973 88 N CB 1.592 40.089 38.487 0.017 0.000 1.153 88 N HN 0.353 nan 8.380 nan 0.000 0.472 89 E N 0.828 121.055 120.200 0.044 0.000 2.712 89 E HA 0.370 4.719 4.350 -0.001 0.000 0.372 89 E C -1.590 175.066 176.600 0.094 0.000 1.058 89 E CA -0.418 56.028 56.400 0.077 0.000 0.747 89 E CB 0.245 29.989 29.700 0.073 0.000 1.596 89 E HN 0.619 nan 8.360 nan 0.000 0.380 90 A N 2.863 125.721 122.820 0.064 0.000 2.351 90 A HA 0.511 4.831 4.320 -0.001 0.000 0.257 90 A C 0.087 177.636 177.584 -0.059 0.000 1.087 90 A CA 0.417 52.464 52.037 0.016 0.000 0.798 90 A CB 0.261 19.256 19.000 -0.007 0.000 1.033 90 A HN 0.679 nan 8.150 nan 0.000 0.488 91 D N 0.212 120.553 120.400 -0.098 0.000 2.800 91 D HA -0.129 4.511 4.640 -0.001 0.000 0.232 91 D C -0.332 175.737 176.300 -0.385 0.000 1.137 91 D CA 1.484 55.358 54.000 -0.210 0.000 0.718 91 D CB -1.426 39.230 40.800 -0.239 0.000 1.084 91 D HN 0.695 nan 8.370 nan 0.000 0.432 92 H N -0.195 118.877 119.070 0.003 0.000 2.779 92 H HA 0.164 4.720 4.556 -0.001 0.000 0.230 92 H C 0.773 176.105 175.328 0.006 0.000 1.365 92 H CA -0.424 55.626 56.048 0.003 0.000 1.086 92 H CB 0.213 29.977 29.762 0.003 0.000 2.038 92 H HN 0.099 nan 8.280 nan 0.000 0.558 93 N N 0.381 119.125 118.700 0.074 0.000 2.313 93 N HA -0.012 4.727 4.740 -0.001 0.000 0.207 93 N C 1.876 177.414 175.510 0.047 0.000 1.141 93 N CA 0.217 53.300 53.050 0.056 0.000 0.830 93 N CB 0.780 39.287 38.487 0.033 0.000 1.008 93 N HN 0.459 nan 8.380 nan 0.000 0.481 94 G N 1.624 110.455 108.800 0.052 0.000 2.433 94 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.216 94 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.216 94 G C 1.702 176.623 174.900 0.036 0.000 1.186 94 G CA 1.273 46.395 45.100 0.037 0.000 0.779 94 G HN 0.458 nan 8.290 nan 0.000 0.543 95 S N 0.508 116.232 115.700 0.041 0.000 2.382 95 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 95 S C 2.288 176.914 174.600 0.044 0.000 1.027 95 S CA 1.323 59.545 58.200 0.037 0.000 0.991 95 S CB -0.392 62.827 63.200 0.032 0.000 0.823 95 S HN 0.211 nan 8.310 nan 0.000 0.469 96 L N 1.180 122.431 121.223 0.046 0.000 2.017 96 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 96 L C 2.449 179.354 176.870 0.059 0.000 1.073 96 L CA 1.817 56.686 54.840 0.049 0.000 0.745 96 L CB -0.779 41.307 42.059 0.047 0.000 0.894 96 L HN 0.215 nan 8.230 nan 0.000 0.432 97 M N -1.197 118.436 119.600 0.055 0.000 2.159 97 M HA -0.130 4.350 4.480 -0.001 0.000 0.263 97 M C 2.367 178.717 176.300 0.082 0.000 1.063 97 M CA 1.400 56.737 55.300 0.062 0.000 1.110 97 M CB -1.398 31.225 32.600 0.038 0.000 1.374 97 M HN 0.275 nan 8.290 nan 0.000 0.411 98 S N 0.593 116.334 115.700 0.068 0.000 2.382 98 S HA -0.058 4.412 4.470 -0.001 0.000 0.228 98 S C 2.046 176.733 174.600 0.144 0.000 1.027 98 S CA 1.332 59.589 58.200 0.095 0.000 0.991 98 S CB -0.671 62.562 63.200 0.054 0.000 0.823 98 S HN 0.666 nan 8.310 nan 0.000 0.469 99 G N 1.374 110.232 108.800 0.097 0.000 2.421 99 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.216 99 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.216 99 G C 1.575 176.529 174.900 0.090 0.000 1.171 99 G CA 0.879 46.028 45.100 0.083 0.000 0.775 99 G HN 0.569 nan 8.290 nan 0.000 0.543 100 A N 0.054 122.937 122.820 0.104 0.000 1.902 100 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 100 A C 2.208 179.857 177.584 0.108 0.000 1.181 100 A CA 1.796 53.905 52.037 0.120 0.000 0.623 100 A CB -0.727 18.358 19.000 0.142 0.000 0.818 100 A HN 0.521 nan 8.150 nan 0.000 0.443 101 Y N 0.625 120.916 120.300 -0.016 0.000 2.128 101 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 101 Y C 1.921 177.803 175.900 -0.030 0.000 1.154 101 Y CA 1.919 59.978 58.100 -0.069 0.000 1.149 101 Y CB -0.346 38.072 38.460 -0.070 0.000 0.976 101 Y HN 0.212 nan 8.280 nan 0.000 0.505 102 L N -0.307 120.865 121.223 -0.085 0.000 2.083 102 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 102 L C 2.440 179.227 176.870 -0.138 0.000 1.083 102 L CA 1.417 56.159 54.840 -0.163 0.000 0.752 102 L CB -0.547 41.512 42.059 0.001 0.000 0.899 102 L HN 0.306 nan 8.230 nan 0.000 0.433 103 I N -0.297 120.244 120.570 -0.049 0.000 2.394 103 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 103 I C 2.792 178.905 176.117 -0.006 0.000 1.136 103 I CA 1.403 62.699 61.300 -0.006 0.000 1.425 103 I CB -0.227 37.800 38.000 0.045 0.000 1.079 103 I HN 0.352 nan 8.210 nan 0.000 0.425 104 S N 0.262 115.947 115.700 -0.026 0.000 2.383 104 S HA -0.194 4.276 4.470 -0.001 0.000 0.227 104 S C 2.128 176.679 174.600 -0.081 0.000 1.026 104 S CA 1.613 59.829 58.200 0.028 0.000 0.981 104 S CB -1.034 62.132 63.200 -0.057 0.000 0.818 104 S HN 0.579 nan 8.310 nan 0.000 0.472 105 T N 0.201 114.613 114.554 -0.237 0.000 2.857 105 T HA 0.075 4.424 4.350 -0.001 0.000 0.266 105 T C 1.737 176.378 174.700 -0.097 0.000 1.048 105 T CA 0.980 62.957 62.100 -0.205 0.000 1.139 105 T CB -0.706 67.979 68.868 -0.307 0.000 0.874 105 T HN 0.270 nan 8.240 nan 0.000 0.455 106 L N 0.970 122.147 121.223 -0.077 0.000 2.093 106 L HA 0.218 4.558 4.340 -0.001 0.000 0.208 106 L C 2.348 179.210 176.870 -0.013 0.000 1.085 106 L CA 1.225 56.044 54.840 -0.036 0.000 0.755 106 L CB -0.742 41.302 42.059 -0.024 0.000 0.904 106 L HN 0.311 nan 8.230 nan 0.000 0.435 107 I N -0.970 119.601 120.570 0.002 0.000 2.208 107 I HA -0.361 3.809 4.170 -0.001 0.000 0.245 107 I C 2.172 178.299 176.117 0.016 0.000 1.097 107 I CA 1.854 63.167 61.300 0.022 0.000 1.363 107 I CB -0.627 37.407 38.000 0.056 0.000 1.051 107 I HN 0.300 nan 8.210 nan 0.000 0.413 108 T N 0.536 115.096 114.554 0.011 0.000 2.746 108 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 108 T C 1.863 176.563 174.700 0.000 0.000 1.039 108 T CA 1.265 63.370 62.100 0.009 0.000 1.142 108 T CB -0.151 68.719 68.868 0.003 0.000 0.866 108 T HN 0.327 nan 8.240 nan 0.000 0.444 109 K N 0.724 121.119 120.400 -0.008 0.000 2.097 109 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 109 K C 2.420 179.017 176.600 -0.004 0.000 1.049 109 K CA 0.814 57.096 56.287 -0.008 0.000 0.933 109 K CB 0.011 32.503 32.500 -0.013 0.000 0.717 109 K HN 0.096 nan 8.250 nan 0.000 0.442 110 K N 0.924 121.323 120.400 -0.002 0.000 2.103 110 K HA -0.021 4.299 4.320 -0.001 0.000 0.204 110 K C 2.050 178.650 176.600 -0.001 0.000 1.052 110 K CA 1.002 57.288 56.287 -0.001 0.000 0.945 110 K CB -0.169 32.332 32.500 0.002 0.000 0.722 110 K HN 0.200 nan 8.250 nan 0.000 0.443 111 I N 1.057 121.628 120.570 0.001 0.000 2.286 111 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 111 I C 1.797 177.913 176.117 -0.002 0.000 1.115 111 I CA 1.037 62.336 61.300 -0.001 0.000 1.392 111 I CB -0.160 37.842 38.000 0.002 0.000 1.065 111 I HN -0.018 nan 8.210 nan 0.000 0.418 112 S N 0.611 116.310 115.700 -0.001 0.000 2.515 112 S HA 0.040 4.510 4.470 -0.001 0.000 0.231 112 S C 1.980 176.579 174.600 -0.002 0.000 0.987 112 S CA 0.866 59.066 58.200 -0.001 0.000 0.936 112 S CB -0.046 63.154 63.200 -0.001 0.000 0.766 112 S HN 0.513 nan 8.310 nan 0.000 0.528 113 A N 0.949 123.768 122.820 -0.003 0.000 2.169 113 A HA 0.298 4.618 4.320 -0.001 0.000 0.212 113 A C 0.757 178.339 177.584 -0.003 0.000 1.153 113 A CA -0.046 51.990 52.037 -0.003 0.000 0.756 113 A CB -0.344 18.655 19.000 -0.003 0.000 0.813 113 A HN 0.443 nan 8.150 nan 0.000 0.471 114 I N 1.433 122.001 120.570 -0.004 0.000 2.598 114 I HA -0.008 4.162 4.170 -0.001 0.000 0.284 114 I C 0.148 176.262 176.117 -0.005 0.000 1.140 114 I CA 0.031 61.328 61.300 -0.006 0.000 1.420 114 I CB 0.584 38.579 38.000 -0.008 0.000 1.387 114 I HN 0.146 nan 8.210 nan 0.000 0.553 115 K N 5.607 126.003 120.400 -0.005 0.000 2.416 115 K HA 0.076 4.395 4.320 -0.001 0.000 0.283 115 K C -0.518 176.079 176.600 -0.005 0.000 1.037 115 K CA -0.221 56.063 56.287 -0.005 0.000 0.995 115 K CB 0.336 32.833 32.500 -0.004 0.000 0.938 115 K HN 0.464 nan 8.250 nan 0.000 0.475 116 D N 0.187 120.585 120.400 -0.005 0.000 2.411 116 D HA 0.128 4.768 4.640 -0.001 0.000 0.251 116 D C 0.600 176.897 176.300 -0.005 0.000 1.201 116 D CA -0.098 53.899 54.000 -0.005 0.000 0.996 116 D CB 1.048 41.846 40.800 -0.004 0.000 1.101 116 D HN 0.363 nan 8.370 nan 0.000 0.504 117 S N -1.527 114.170 115.700 -0.005 0.000 2.725 117 S HA 0.297 4.767 4.470 -0.001 0.000 0.196 117 S C 1.135 175.732 174.600 -0.005 0.000 0.803 117 S CA 0.806 59.003 58.200 -0.005 0.000 1.452 117 S CB -0.698 62.499 63.200 -0.005 0.000 1.273 117 S HN 0.891 nan 8.310 nan 0.000 0.575 118 G N 2.722 111.519 108.800 -0.005 0.000 2.550 118 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.233 118 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.233 118 G C 0.843 175.740 174.900 -0.006 0.000 1.170 118 G CA 1.009 46.106 45.100 -0.005 0.000 0.693 118 G HN 0.818 nan 8.290 nan 0.000 0.512 119 E N 0.737 120.933 120.200 -0.007 0.000 2.219 119 E HA -0.024 4.326 4.350 -0.001 0.000 0.198 119 E C 2.098 178.692 176.600 -0.009 0.000 0.998 119 E CA 1.457 57.852 56.400 -0.008 0.000 0.818 119 E CB -0.192 29.503 29.700 -0.008 0.000 0.741 119 E HN 0.597 nan 8.360 nan 0.000 0.477 120 L N 0.060 121.277 121.223 -0.010 0.000 2.906 120 L HA 0.226 4.566 4.340 -0.001 0.000 0.255 120 L C 2.105 178.969 176.870 -0.011 0.000 1.166 120 L CA -0.307 54.526 54.840 -0.012 0.000 0.977 120 L CB 0.211 42.262 42.059 -0.014 0.000 1.313 120 L HN -0.007 nan 8.230 nan 0.000 0.549 121 K N 1.648 122.043 120.400 -0.008 0.000 2.034 121 K HA -0.262 4.057 4.320 -0.001 0.000 0.214 121 K C 2.095 178.691 176.600 -0.007 0.000 1.051 121 K CA 2.011 58.294 56.287 -0.007 0.000 0.931 121 K CB -0.012 32.485 32.500 -0.005 0.000 0.715 121 K HN 0.331 nan 8.250 nan 0.000 0.446 122 A N 1.007 123.823 122.820 -0.008 0.000 1.883 122 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 122 A C 1.922 179.499 177.584 -0.010 0.000 1.186 122 A CA 2.075 54.108 52.037 -0.008 0.000 0.624 122 A CB -0.619 18.376 19.000 -0.008 0.000 0.822 122 A HN 0.448 nan 8.150 nan 0.000 0.444 123 E N 0.082 120.274 120.200 -0.014 0.000 2.077 123 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 123 E C 1.827 178.416 176.600 -0.018 0.000 0.989 123 E CA 1.198 57.586 56.400 -0.020 0.000 0.800 123 E CB -0.389 29.296 29.700 -0.025 0.000 0.746 123 E HN 0.701 nan 8.360 nan 0.000 0.452 124 I N 0.654 121.215 120.570 -0.014 0.000 2.226 124 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 124 I C 2.503 178.616 176.117 -0.006 0.000 1.100 124 I CA 1.301 62.595 61.300 -0.011 0.000 1.374 124 I CB -0.220 37.774 38.000 -0.009 0.000 1.057 124 I HN 0.165 nan 8.210 nan 0.000 0.413 125 E N 1.353 121.550 120.200 -0.004 0.000 2.110 125 E HA -0.284 4.066 4.350 -0.001 0.000 0.193 125 E C 2.228 178.829 176.600 0.002 0.000 0.988 125 E CA 1.264 57.663 56.400 -0.000 0.000 0.804 125 E CB 0.073 29.773 29.700 0.000 0.000 0.745 125 E HN 0.311 nan 8.360 nan 0.000 0.458 126 K N 0.098 120.497 120.400 -0.002 0.000 2.025 126 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 126 K C 2.056 178.656 176.600 0.000 0.000 1.049 126 K CA 1.180 57.467 56.287 -0.001 0.000 0.933 126 K CB -0.186 32.309 32.500 -0.007 0.000 0.714 126 K HN 0.134 nan 8.250 nan 0.000 0.438 127 A N 1.672 124.488 122.820 -0.007 0.000 1.902 127 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 127 A C 2.079 179.669 177.584 0.009 0.000 1.181 127 A CA 1.880 53.914 52.037 -0.006 0.000 0.623 127 A CB -0.536 18.453 19.000 -0.018 0.000 0.818 127 A HN 0.417 nan 8.150 nan 0.000 0.443 128 K N 0.490 120.896 120.400 0.009 0.000 2.026 128 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 128 K C 2.165 178.782 176.600 0.027 0.000 1.048 128 K CA 1.916 58.213 56.287 0.017 0.000 0.929 128 K CB -0.237 32.270 32.500 0.011 0.000 0.713 128 K HN 0.618 nan 8.250 nan 0.000 0.439 129 K N -0.113 120.302 120.400 0.024 0.000 2.097 129 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 129 K C 2.097 178.724 176.600 0.046 0.000 1.049 129 K CA 1.705 58.011 56.287 0.031 0.000 0.933 129 K CB -0.551 31.963 32.500 0.024 0.000 0.717 129 K HN 0.126 nan 8.250 nan 0.000 0.442 130 C N 1.795 121.121 119.300 0.044 0.000 2.435 130 C HA -0.033 4.426 4.460 -0.001 0.000 0.279 130 C C 3.170 178.220 174.990 0.100 0.000 1.321 130 C CA 1.142 60.196 59.018 0.060 0.000 1.752 130 C CB -0.864 26.897 27.740 0.035 0.000 1.959 130 C HN 0.785 nan 8.230 nan 0.000 0.500 131 S N 1.005 116.759 115.700 0.089 0.000 2.383 131 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 131 S C 1.511 176.199 174.600 0.147 0.000 1.026 131 S CA 1.451 59.732 58.200 0.135 0.000 0.981 131 S CB -0.553 62.699 63.200 0.086 0.000 0.818 131 S HN 0.728 nan 8.310 nan 0.000 0.472 132 E N 1.294 121.548 120.200 0.090 0.000 2.106 132 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 132 E C 2.235 178.885 176.600 0.083 0.000 0.984 132 E CA 1.222 57.662 56.400 0.067 0.000 0.806 132 E CB -0.127 29.599 29.700 0.044 0.000 0.750 132 E HN 0.709 nan 8.360 nan 0.000 0.458 133 E N 0.234 120.497 120.200 0.104 0.000 2.072 133 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 133 E C 1.857 178.555 176.600 0.163 0.000 0.985 133 E CA 0.710 57.176 56.400 0.111 0.000 0.801 133 E CB -0.152 29.610 29.700 0.103 0.000 0.750 133 E HN 0.177 nan 8.360 nan 0.000 0.452 134 F N 2.046 122.018 119.950 0.037 0.000 2.102 134 F HA -0.201 4.330 4.527 0.008 0.000 0.298 134 F C 2.294 178.132 175.800 0.064 0.000 1.105 134 F CA 1.700 59.728 58.000 0.045 0.000 1.239 134 F CB -0.735 38.288 39.000 0.038 0.000 0.991 134 F HN -0.140 nan 8.300 nan 0.000 0.474 135 T N 0.800 115.289 114.554 -0.108 0.000 2.746 135 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 135 T C 2.221 176.903 174.700 -0.030 0.000 1.039 135 T CA 1.514 63.513 62.100 -0.168 0.000 1.142 135 T CB -0.861 67.956 68.868 -0.085 0.000 0.866 135 T HN 0.366 nan 8.240 nan 0.000 0.444 136 A N 1.348 124.176 122.820 0.014 0.000 1.933 136 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 136 A C 2.185 179.783 177.584 0.023 0.000 1.175 136 A CA 1.912 53.971 52.037 0.035 0.000 0.628 136 A CB -0.443 18.583 19.000 0.043 0.000 0.814 136 A HN 0.356 nan 8.150 nan 0.000 0.444 137 K N 0.135 120.543 120.400 0.013 0.000 2.057 137 K HA 0.043 4.362 4.320 -0.001 0.000 0.206 137 K C 1.730 178.319 176.600 -0.019 0.000 1.050 137 K CA 1.282 57.580 56.287 0.018 0.000 0.935 137 K CB -0.557 31.983 32.500 0.068 0.000 0.715 137 K HN 0.458 nan 8.250 nan 0.000 0.439 138 L N 0.477 121.645 121.223 -0.092 0.000 2.046 138 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 138 L C 2.314 179.158 176.870 -0.044 0.000 1.077 138 L CA 1.553 56.339 54.840 -0.091 0.000 0.747 138 L CB -0.399 41.567 42.059 -0.155 0.000 0.896 138 L HN 0.177 nan 8.230 nan 0.000 0.432 139 K N 0.018 120.409 120.400 -0.014 0.000 2.026 139 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 139 K C 2.086 178.727 176.600 0.068 0.000 1.048 139 K CA 1.358 57.633 56.287 -0.021 0.000 0.929 139 K CB -0.542 31.966 32.500 0.014 0.000 0.713 139 K HN 0.381 nan 8.250 nan 0.000 0.439 140 G N 1.198 110.031 108.800 0.055 0.000 2.498 140 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.219 140 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.219 140 G C 1.016 175.923 174.900 0.011 0.000 1.119 140 G CA 0.530 45.670 45.100 0.066 0.000 0.766 140 G HN 0.186 nan 8.290 nan 0.000 0.552 141 E N 0.263 120.452 120.200 -0.018 0.000 2.496 141 E HA 0.079 4.428 4.350 -0.001 0.000 0.200 141 E C 1.457 177.980 176.600 -0.129 0.000 1.016 141 E CA -0.146 56.204 56.400 -0.084 0.000 0.962 141 E CB 0.063 29.737 29.700 -0.044 0.000 1.071 141 E HN 0.837 nan 8.360 nan 0.000 0.457 142 H N -1.366 117.662 119.070 -0.069 0.000 2.518 142 H HA 0.010 4.566 4.556 -0.001 0.000 0.289 142 H C 1.528 176.820 175.328 -0.059 0.000 1.051 142 H CA 1.621 57.619 56.048 -0.084 0.000 1.280 142 H CB -0.267 29.431 29.762 -0.107 0.000 1.380 142 H HN -0.149 nan 8.280 nan 0.000 0.566 143 T N 0.284 114.429 114.554 -0.681 0.000 2.746 143 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 143 T C 1.114 175.718 174.700 -0.160 0.000 1.039 143 T CA 1.667 63.536 62.100 -0.385 0.000 1.142 143 T CB -0.146 68.524 68.868 -0.330 0.000 0.866 143 T HN 0.545 nan 8.240 nan 0.000 0.444 144 D N 0.033 120.351 120.400 -0.136 0.000 2.392 144 D HA 0.210 4.850 4.640 -0.001 0.000 0.206 144 D C 1.677 177.948 176.300 -0.049 0.000 1.046 144 D CA 0.318 54.273 54.000 -0.075 0.000 0.865 144 D CB 0.391 41.152 40.800 -0.065 0.000 0.969 144 D HN 0.336 nan 8.370 nan 0.000 0.509 145 L N -0.281 120.914 121.223 -0.047 0.000 2.638 145 L HA 0.287 4.627 4.340 -0.001 0.000 0.232 145 L C 1.389 178.250 176.870 -0.015 0.000 1.099 145 L CA 0.059 54.884 54.840 -0.025 0.000 0.883 145 L CB 0.664 42.708 42.059 -0.025 0.000 1.136 145 L HN -0.119 nan 8.230 nan 0.000 0.492 146 G N 2.120 110.923 108.800 0.003 0.000 3.964 146 G HA2 0.415 4.375 3.960 -0.001 0.000 0.289 146 G HA3 0.415 4.375 3.960 -0.001 0.000 0.289 146 G C -0.207 174.705 174.900 0.021 0.000 1.176 146 G CA -0.053 45.059 45.100 0.019 0.000 1.553 146 G HN 0.303 nan 8.290 nan 0.000 0.588 147 K N -0.940 119.465 120.400 0.009 0.000 2.711 147 K HA 0.252 4.572 4.320 -0.001 0.000 0.294 147 K C 0.355 176.969 176.600 0.025 0.000 1.037 147 K CA -0.759 55.537 56.287 0.016 0.000 0.858 147 K CB 0.706 33.214 32.500 0.013 0.000 1.521 147 K HN 0.071 nan 8.250 nan 0.000 0.386 148 E N 0.462 120.687 120.200 0.042 0.000 2.106 148 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 148 E C 1.114 177.777 176.600 0.105 0.000 0.984 148 E CA 1.496 57.941 56.400 0.075 0.000 0.806 148 E CB -0.416 29.336 29.700 0.086 0.000 0.750 148 E HN 0.710 nan 8.360 nan 0.000 0.458 149 G N 1.493 110.332 108.800 0.065 0.000 3.452 149 G HA2 0.240 4.200 3.960 -0.001 0.000 0.258 149 G HA3 0.240 4.200 3.960 -0.001 0.000 0.258 149 G C -0.225 174.637 174.900 -0.063 0.000 1.305 149 G CA -0.465 44.622 45.100 -0.023 0.000 1.514 149 G HN 0.114 nan 8.290 nan 0.000 0.593 150 V N 2.151 122.049 119.914 -0.027 0.000 2.485 150 V HA 0.131 4.251 4.120 -0.001 0.000 0.287 150 V C 1.296 177.359 176.094 -0.052 0.000 1.022 150 V CA -0.166 62.117 62.300 -0.030 0.000 1.067 150 V CB 0.147 31.967 31.823 -0.005 0.000 0.967 150 V HN 0.576 nan 8.190 nan 0.000 0.479 151 T N 1.150 115.670 114.554 -0.057 0.000 2.900 151 T HA 0.074 4.424 4.350 -0.001 0.000 0.307 151 T C 0.855 175.534 174.700 -0.035 0.000 1.065 151 T CA -0.542 61.522 62.100 -0.060 0.000 1.105 151 T CB 0.739 69.576 68.868 -0.052 0.000 0.979 151 T HN 0.614 nan 8.240 nan 0.000 0.544 152 D N 1.216 121.597 120.400 -0.032 0.000 2.133 152 D HA -0.109 4.531 4.640 -0.001 0.000 0.195 152 D C 1.676 177.970 176.300 -0.009 0.000 0.997 152 D CA 1.347 55.339 54.000 -0.014 0.000 0.840 152 D CB -0.288 40.506 40.800 -0.011 0.000 0.947 152 D HN 0.643 nan 8.370 nan 0.000 0.452 153 D N 0.203 120.594 120.400 -0.014 0.000 2.123 153 D HA -0.105 4.535 4.640 -0.001 0.000 0.196 153 D C 1.733 178.030 176.300 -0.006 0.000 0.992 153 D CA 0.723 54.717 54.000 -0.010 0.000 0.833 153 D CB -0.324 40.468 40.800 -0.013 0.000 0.954 153 D HN 0.146 nan 8.370 nan 0.000 0.455 154 N N 0.471 119.165 118.700 -0.010 0.000 2.270 154 N HA -0.047 4.693 4.740 -0.001 0.000 0.181 154 N C 1.711 177.224 175.510 0.005 0.000 1.016 154 N CA 0.958 54.004 53.050 -0.007 0.000 0.870 154 N CB -0.202 38.275 38.487 -0.017 0.000 0.979 154 N HN 0.105 nan 8.380 nan 0.000 0.431 155 A N 1.496 124.320 122.820 0.007 0.000 1.933 155 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 155 A C 2.130 179.732 177.584 0.031 0.000 1.175 155 A CA 1.262 53.312 52.037 0.021 0.000 0.628 155 A CB -0.272 18.739 19.000 0.019 0.000 0.814 155 A HN 0.229 nan 8.150 nan 0.000 0.444 156 K N -0.123 120.289 120.400 0.020 0.000 2.155 156 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 156 K C 1.726 178.342 176.600 0.026 0.000 1.052 156 K CA 1.371 57.669 56.287 0.019 0.000 0.948 156 K CB -0.116 32.388 32.500 0.007 0.000 0.728 156 K HN 0.430 nan 8.250 nan 0.000 0.448 157 K N 0.199 120.614 120.400 0.025 0.000 2.439 157 K HA -0.027 4.293 4.320 -0.001 0.000 0.197 157 K C 1.791 178.427 176.600 0.059 0.000 1.041 157 K CA 0.857 57.163 56.287 0.031 0.000 0.970 157 K CB 0.173 32.685 32.500 0.020 0.000 0.773 157 K HN 0.109 nan 8.250 nan 0.000 0.479 158 A N 1.185 124.049 122.820 0.073 0.000 1.942 158 A HA 0.104 4.423 4.320 -0.001 0.000 0.209 158 A C 1.822 179.528 177.584 0.204 0.000 1.214 158 A CA 0.374 52.486 52.037 0.125 0.000 0.686 158 A CB 0.013 19.065 19.000 0.087 0.000 0.871 158 A HN 0.352 nan 8.150 nan 0.000 0.460 159 I N -3.509 117.146 120.570 0.141 0.000 4.338 159 I HA 0.445 4.614 4.170 -0.001 0.000 0.329 159 I C -0.220 175.923 176.117 0.044 0.000 1.378 159 I CA -0.340 61.045 61.300 0.141 0.000 1.170 159 I CB 0.777 38.874 38.000 0.161 0.000 1.206 159 I HN 0.058 nan 8.210 nan 0.000 0.432 160 L N 2.428 123.665 121.223 0.024 0.000 2.287 160 L HA 0.429 4.769 4.340 -0.001 0.000 0.280 160 L C 1.091 177.941 176.870 -0.033 0.000 1.055 160 L CA 0.095 54.928 54.840 -0.013 0.000 0.863 160 L CB 0.669 42.724 42.059 -0.006 0.000 1.245 160 L HN 0.077 nan 8.230 nan 0.000 0.432 161 K N 0.959 121.314 120.400 -0.074 0.000 2.281 161 K HA -0.109 4.211 4.320 -0.001 0.000 0.203 161 K C 1.128 177.685 176.600 -0.072 0.000 1.046 161 K CA 1.685 57.916 56.287 -0.092 0.000 0.938 161 K CB -0.083 32.315 32.500 -0.170 0.000 0.737 161 K HN 0.835 nan 8.250 nan 0.000 0.458 162 T N -1.936 112.579 114.554 -0.066 0.000 3.144 162 T HA 0.054 4.404 4.350 -0.001 0.000 0.249 162 T C 0.390 175.073 174.700 -0.029 0.000 1.089 162 T CA -0.436 61.634 62.100 -0.049 0.000 0.989 162 T CB -0.204 68.633 68.868 -0.051 0.000 0.992 162 T HN -0.031 nan 8.240 nan 0.000 0.540 163 N N 1.675 120.361 118.700 -0.023 0.000 2.503 163 N HA 0.233 4.973 4.740 -0.001 0.000 0.267 163 N C 1.085 176.590 175.510 -0.008 0.000 1.214 163 N CA -0.316 52.727 53.050 -0.012 0.000 0.959 163 N CB 0.633 39.117 38.487 -0.004 0.000 1.142 163 N HN -0.022 nan 8.380 nan 0.000 0.455 164 N N 0.336 119.032 118.700 -0.006 0.000 2.171 164 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 164 N C -0.569 174.942 175.510 0.000 0.000 1.021 164 N CA 0.969 54.017 53.050 -0.003 0.000 0.854 164 N CB -0.104 38.381 38.487 -0.003 0.000 0.994 164 N HN 0.632 nan 8.380 nan 0.000 0.426 165 D N 1.233 121.634 120.400 0.002 0.000 2.396 165 D HA 0.118 4.758 4.640 -0.001 0.000 0.225 165 D C -0.472 175.834 176.300 0.011 0.000 1.121 165 D CA -0.072 53.931 54.000 0.005 0.000 0.853 165 D CB 0.484 41.286 40.800 0.003 0.000 1.043 165 D HN 0.048 nan 8.370 nan 0.000 0.500 166 K N 2.021 122.431 120.400 0.016 0.000 2.861 166 K HA 0.090 4.409 4.320 -0.001 0.000 0.210 166 K C 1.145 177.767 176.600 0.037 0.000 1.112 166 K CA -0.147 56.156 56.287 0.027 0.000 1.076 166 K CB 0.543 33.056 32.500 0.022 0.000 0.853 166 K HN 0.289 nan 8.250 nan 0.000 0.463 167 T N -1.904 112.668 114.554 0.029 0.000 3.148 167 T HA 0.089 4.439 4.350 -0.001 0.000 0.253 167 T C 1.007 175.728 174.700 0.034 0.000 1.134 167 T CA 0.180 62.297 62.100 0.029 0.000 1.051 167 T CB -0.099 68.778 68.868 0.016 0.000 0.959 167 T HN 0.085 nan 8.240 nan 0.000 0.525 168 K N 0.295 120.722 120.400 0.045 0.000 2.646 168 K HA 0.481 4.801 4.320 -0.001 0.000 0.206 168 K C 1.135 177.784 176.600 0.082 0.000 1.069 168 K CA 0.054 56.367 56.287 0.044 0.000 1.067 168 K CB 0.893 33.407 32.500 0.023 0.000 0.807 168 K HN 0.385 nan 8.250 nan 0.000 0.482 169 G N 0.544 109.424 108.800 0.133 0.000 2.705 169 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.193 169 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.193 169 G C 1.092 176.189 174.900 0.328 0.000 1.015 169 G CA -0.001 45.260 45.100 0.268 0.000 0.743 169 G HN 0.240 nan 8.290 nan 0.000 0.476 170 A N 0.830 123.760 122.820 0.182 0.000 1.978 170 A HA 0.003 4.322 4.320 -0.001 0.000 0.220 170 A C 1.909 179.515 177.584 0.037 0.000 1.170 170 A CA 2.472 54.563 52.037 0.090 0.000 0.636 170 A CB -0.538 18.492 19.000 0.050 0.000 0.810 170 A HN 0.515 nan 8.150 nan 0.000 0.448 171 D N -0.536 119.900 120.400 0.061 0.000 2.097 171 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 171 D C 1.710 178.034 176.300 0.039 0.000 0.989 171 D CA 1.623 55.648 54.000 0.041 0.000 0.827 171 D CB 0.032 40.861 40.800 0.048 0.000 0.966 171 D HN 0.443 nan 8.370 nan 0.000 0.456 172 E N 0.361 120.616 120.200 0.091 0.000 2.106 172 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 172 E C 1.885 178.442 176.600 -0.071 0.000 0.984 172 E CA 0.234 56.693 56.400 0.098 0.000 0.806 172 E CB -0.394 29.473 29.700 0.278 0.000 0.750 172 E HN 0.221 nan 8.360 nan 0.000 0.458 173 L N 1.247 122.307 121.223 -0.271 0.000 2.046 173 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 173 L C 2.156 178.882 176.870 -0.239 0.000 1.077 173 L CA 1.981 56.449 54.840 -0.621 0.000 0.747 173 L CB -0.449 41.189 42.059 -0.702 0.000 0.896 173 L HN 0.169 nan 8.230 nan 0.000 0.432 174 E N -0.526 119.605 120.200 -0.115 0.000 2.051 174 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 174 E C 2.122 178.752 176.600 0.051 0.000 0.991 174 E CA 1.472 57.858 56.400 -0.023 0.000 0.799 174 E CB -0.042 29.647 29.700 -0.018 0.000 0.748 174 E HN 0.532 nan 8.360 nan 0.000 0.449 175 K N 0.175 120.584 120.400 0.015 0.000 2.097 175 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 175 K C 2.250 178.860 176.600 0.017 0.000 1.050 175 K CA 0.975 57.277 56.287 0.025 0.000 0.938 175 K CB -0.207 32.305 32.500 0.020 0.000 0.718 175 K HN 0.145 nan 8.250 nan 0.000 0.442 176 L N 0.801 122.017 121.223 -0.011 0.000 2.083 176 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 176 L C 1.973 178.848 176.870 0.009 0.000 1.083 176 L CA 1.488 56.315 54.840 -0.022 0.000 0.752 176 L CB -0.565 41.440 42.059 -0.090 0.000 0.899 176 L HN 0.067 nan 8.230 nan 0.000 0.433 177 F N 0.600 120.484 119.950 -0.111 0.000 2.134 177 F HA -0.200 4.323 4.527 -0.008 0.000 0.299 177 F C 2.461 178.229 175.800 -0.055 0.000 1.097 177 F CA 1.946 59.895 58.000 -0.085 0.000 1.264 177 F CB -0.266 38.681 39.000 -0.088 0.000 1.001 177 F HN 0.275 nan 8.300 nan 0.000 0.479 178 E N -0.023 120.151 120.200 -0.043 0.000 2.072 178 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 178 E C 2.227 178.741 176.600 -0.142 0.000 0.985 178 E CA 1.777 58.105 56.400 -0.120 0.000 0.801 178 E CB -0.474 29.222 29.700 -0.007 0.000 0.750 178 E HN 0.327 nan 8.360 nan 0.000 0.452 179 S N -0.768 114.879 115.700 -0.089 0.000 2.382 179 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 179 S C 1.943 176.482 174.600 -0.103 0.000 1.027 179 S CA 1.128 59.284 58.200 -0.074 0.000 0.991 179 S CB -0.169 63.008 63.200 -0.039 0.000 0.823 179 S HN 0.163 nan 8.310 nan 0.000 0.469 180 V N 1.769 121.600 119.914 -0.139 0.000 2.548 180 V HA -0.088 4.032 4.120 -0.001 0.000 0.249 180 V C 2.326 178.298 176.094 -0.204 0.000 1.055 180 V CA 1.427 63.640 62.300 -0.145 0.000 1.065 180 V CB -0.467 31.276 31.823 -0.133 0.000 0.681 180 V HN 0.418 nan 8.190 nan 0.000 0.462 181 K N 0.455 120.661 120.400 -0.322 0.000 2.057 181 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 181 K C 1.973 178.464 176.600 -0.182 0.000 1.049 181 K CA 1.686 57.776 56.287 -0.330 0.000 0.931 181 K CB -0.109 32.111 32.500 -0.468 0.000 0.714 181 K HN 0.430 nan 8.250 nan 0.000 0.440 182 N N 1.104 119.718 118.700 -0.143 0.000 2.270 182 N HA -0.148 4.592 4.740 -0.001 0.000 0.181 182 N C 1.707 177.173 175.510 -0.074 0.000 1.016 182 N CA 0.723 53.719 53.050 -0.090 0.000 0.870 182 N CB -0.250 38.196 38.487 -0.069 0.000 0.979 182 N HN 0.166 nan 8.380 nan 0.000 0.431 183 L N 1.102 122.278 121.223 -0.078 0.000 2.056 183 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 183 L C 1.992 178.827 176.870 -0.057 0.000 1.078 183 L CA 1.545 56.349 54.840 -0.059 0.000 0.749 183 L CB -0.821 41.205 42.059 -0.055 0.000 0.901 183 L HN -0.036 nan 8.230 nan 0.000 0.433 184 S N -0.266 115.389 115.700 -0.075 0.000 2.368 184 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 184 S C 1.865 176.433 174.600 -0.053 0.000 1.030 184 S CA 1.508 59.669 58.200 -0.065 0.000 0.999 184 S CB -0.274 62.877 63.200 -0.083 0.000 0.844 184 S HN 0.486 nan 8.310 nan 0.000 0.459 185 K N 1.517 121.882 120.400 -0.059 0.000 2.026 185 K HA -0.003 4.317 4.320 -0.001 0.000 0.208 185 K C 2.462 179.041 176.600 -0.034 0.000 1.048 185 K CA 1.233 57.493 56.287 -0.045 0.000 0.929 185 K CB -0.356 32.116 32.500 -0.047 0.000 0.713 185 K HN 0.333 nan 8.250 nan 0.000 0.439 186 A N 1.658 124.457 122.820 -0.035 0.000 1.902 186 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 186 A C 2.402 179.972 177.584 -0.024 0.000 1.181 186 A CA 1.843 53.863 52.037 -0.027 0.000 0.623 186 A CB -0.689 18.295 19.000 -0.027 0.000 0.818 186 A HN 0.336 nan 8.150 nan 0.000 0.443 187 A N -0.258 122.546 122.820 -0.026 0.000 1.877 187 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 187 A C 2.148 179.721 177.584 -0.019 0.000 1.186 187 A CA 1.969 53.992 52.037 -0.022 0.000 0.620 187 A CB -0.475 18.511 19.000 -0.024 0.000 0.822 187 A HN 0.527 nan 8.150 nan 0.000 0.443 188 K N -0.515 119.872 120.400 -0.022 0.000 2.147 188 K HA -0.210 4.110 4.320 -0.001 0.000 0.205 188 K C 1.970 178.561 176.600 -0.016 0.000 1.049 188 K CA 1.632 57.908 56.287 -0.018 0.000 0.936 188 K CB -0.071 32.416 32.500 -0.020 0.000 0.722 188 K HN 0.430 nan 8.250 nan 0.000 0.446 189 E N 0.828 121.018 120.200 -0.017 0.000 2.077 189 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 189 E C 1.822 178.415 176.600 -0.012 0.000 0.989 189 E CA 1.700 58.091 56.400 -0.014 0.000 0.800 189 E CB -0.065 29.625 29.700 -0.016 0.000 0.746 189 E HN 0.312 nan 8.360 nan 0.000 0.452 190 M N -0.427 119.166 119.600 -0.012 0.000 2.175 190 M HA -0.102 4.378 4.480 -0.001 0.000 0.264 190 M C 2.142 178.436 176.300 -0.009 0.000 1.063 190 M CA 0.882 56.175 55.300 -0.010 0.000 1.119 190 M CB -0.281 32.313 32.600 -0.011 0.000 1.377 190 M HN 0.222 nan 8.290 nan 0.000 0.415 191 L N 0.366 121.583 121.223 -0.010 0.000 2.005 191 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 191 L C 2.317 179.183 176.870 -0.007 0.000 1.072 191 L CA 2.070 56.905 54.840 -0.008 0.000 0.744 191 L CB -1.086 40.968 42.059 -0.009 0.000 0.895 191 L HN 0.160 nan 8.230 nan 0.000 0.433 192 T N 0.366 114.915 114.554 -0.008 0.000 2.720 192 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 192 T C 1.713 176.410 174.700 -0.006 0.000 1.037 192 T CA 1.615 63.711 62.100 -0.007 0.000 1.144 192 T CB -0.390 68.473 68.868 -0.008 0.000 0.864 192 T HN 0.369 nan 8.240 nan 0.000 0.444 193 N N 0.963 119.659 118.700 -0.007 0.000 2.244 193 N HA -0.012 4.728 4.740 -0.001 0.000 0.183 193 N C 2.123 177.629 175.510 -0.005 0.000 1.016 193 N CA 0.855 53.902 53.050 -0.006 0.000 0.866 193 N CB -0.373 38.110 38.487 -0.007 0.000 0.980 193 N HN 0.288 nan 8.380 nan 0.000 0.430 194 S N 0.175 115.872 115.700 -0.006 0.000 2.383 194 S HA -0.012 4.457 4.470 -0.001 0.000 0.227 194 S C 2.222 176.819 174.600 -0.004 0.000 1.026 194 S CA 0.509 58.707 58.200 -0.005 0.000 0.981 194 S CB -0.064 63.133 63.200 -0.005 0.000 0.818 194 S HN 0.078 nan 8.310 nan 0.000 0.472 195 V N 3.534 123.445 119.914 -0.004 0.000 2.323 195 V HA -0.162 3.957 4.120 -0.001 0.000 0.244 195 V C 2.386 178.478 176.094 -0.003 0.000 1.041 195 V CA 1.714 64.012 62.300 -0.004 0.000 1.025 195 V CB -0.651 31.170 31.823 -0.004 0.000 0.656 195 V HN 0.603 nan 8.190 nan 0.000 0.451 196 K N 0.594 120.992 120.400 -0.004 0.000 2.442 196 K HA -0.197 4.123 4.320 -0.001 0.000 0.198 196 K C 1.521 178.119 176.600 -0.003 0.000 1.044 196 K CA 1.706 57.991 56.287 -0.003 0.000 0.948 196 K CB -0.352 32.145 32.500 -0.004 0.000 0.762 196 K HN 0.516 nan 8.250 nan 0.000 0.472 197 E N 1.111 121.309 120.200 -0.003 0.000 2.338 197 E HA -0.067 4.283 4.350 -0.001 0.000 0.197 197 E C 1.851 178.450 176.600 -0.003 0.000 1.007 197 E CA 0.564 56.962 56.400 -0.003 0.000 0.849 197 E CB -0.130 29.568 29.700 -0.003 0.000 0.774 197 E HN 0.368 nan 8.360 nan 0.000 0.506 198 L N 0.306 121.528 121.223 -0.003 0.000 2.109 198 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 198 L C 2.656 179.525 176.870 -0.002 0.000 1.086 198 L CA 1.565 56.404 54.840 -0.002 0.000 0.760 198 L CB -0.405 41.653 42.059 -0.002 0.000 0.910 198 L HN 0.254 nan 8.230 nan 0.000 0.437 199 T N -4.158 110.395 114.554 -0.002 0.000 3.037 199 T HA 0.063 4.413 4.350 -0.001 0.000 0.252 199 T C 1.057 175.756 174.700 -0.002 0.000 1.073 199 T CA 0.205 62.304 62.100 -0.002 0.000 1.091 199 T CB -0.279 68.588 68.868 -0.002 0.000 0.935 199 T HN 0.279 nan 8.240 nan 0.000 0.488 200 S N 2.872 118.571 115.700 -0.002 0.000 2.558 200 S HA 0.290 4.760 4.470 -0.001 0.000 0.287 200 S C -2.067 172.532 174.600 -0.002 0.000 1.321 200 S CA -1.030 57.169 58.200 -0.002 0.000 1.048 200 S CB -0.393 62.806 63.200 -0.002 0.000 0.844 200 S HN 0.243 nan 8.310 nan 0.000 0.512 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 201 P CB 0.000 31.699 31.700 -0.002 0.000 0.726