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 2zat_1_D DATA FIRST_RESID 10 DATA SEQUENCE KPLENKVALV TASTDGIGLA IARRLAQDGA HVVVSSRKQE NVDRTVATLQ DATA SEQUENCE GEGLSVTGTV CHVGKAEDRE RLVAMAVNLH GGVDILVSNA AVNPFFGNII DATA SEQUENCE DATEEVWDKI LHVNVKATVL MTKAVVPEME KRGGGSVLIV SSVGAYHPFP DATA SEQUENCE NLGPYNVSKT ALLGLTKNLA VELAPRNIRV NCLAPGLIKT NFSQVLWMDK DATA SEQUENCE ARKEYMKESL RIRRLGNPED CAGIVSFLCS EDASYITGET VVVGGGTASR DATA SEQUENCE L 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.591 176.600 -0.015 0.000 0.988 10 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 10 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 11 P HA -0.017 nan 4.420 nan 0.000 0.226 11 P C 0.601 177.888 177.300 -0.022 0.000 1.153 11 P CA 0.620 63.718 63.100 -0.004 0.000 0.777 11 P CB 0.457 32.167 31.700 0.017 0.000 0.794 12 L N -0.608 120.595 121.223 -0.033 0.000 3.066 12 L HA 0.301 4.641 4.340 0.000 0.000 0.265 12 L C 0.786 177.616 176.870 -0.067 0.000 1.232 12 L CA -0.520 54.292 54.840 -0.048 0.000 1.031 12 L CB -0.178 41.850 42.059 -0.052 0.000 1.379 12 L HN -0.076 nan 8.230 nan 0.000 0.563 13 E N 1.668 121.833 120.200 -0.058 0.000 2.558 13 E HA -0.108 4.242 4.350 0.000 0.000 0.255 13 E C 0.299 176.868 176.600 -0.053 0.000 0.968 13 E CA 0.316 56.674 56.400 -0.069 0.000 0.939 13 E CB 0.268 29.944 29.700 -0.041 0.000 0.921 13 E HN 0.286 nan 8.360 nan 0.000 0.477 14 N N 1.745 120.401 118.700 -0.074 0.000 2.936 14 N HA -0.162 4.578 4.740 0.000 0.000 0.236 14 N C -0.966 174.576 175.510 0.053 0.000 0.930 14 N CA 0.981 54.050 53.050 0.032 0.000 0.966 14 N CB -0.615 37.902 38.487 0.050 0.000 1.090 14 N HN 0.435 nan 8.380 nan 0.000 0.592 15 K N 0.958 121.349 120.400 -0.015 0.000 2.126 15 K HA 0.539 4.860 4.320 0.000 0.000 0.257 15 K C 0.342 176.947 176.600 0.008 0.000 1.007 15 K CA -0.416 55.870 56.287 -0.001 0.000 0.928 15 K CB 1.447 33.931 32.500 -0.026 0.000 1.013 15 K HN -0.102 nan 8.250 nan 0.000 0.473 16 V N 1.227 121.151 119.914 0.017 0.000 2.409 16 V HA 0.515 4.635 4.120 0.000 0.000 0.291 16 V C -0.406 175.699 176.094 0.017 0.000 1.020 16 V CA -0.981 61.326 62.300 0.012 0.000 0.848 16 V CB 1.417 33.268 31.823 0.046 0.000 0.990 16 V HN 0.834 nan 8.190 nan 0.000 0.430 17 A N 5.853 128.681 122.820 0.014 0.000 2.355 17 A HA 0.910 5.230 4.320 0.000 0.000 0.317 17 A C -0.983 176.623 177.584 0.036 0.000 1.094 17 A CA -0.590 51.458 52.037 0.018 0.000 0.764 17 A CB 1.149 20.150 19.000 0.001 0.000 1.230 17 A HN 0.791 nan 8.150 nan 0.000 0.448 18 L N 2.303 123.546 121.223 0.034 0.000 2.295 18 L HA 0.597 4.937 4.340 0.000 0.000 0.285 18 L C -0.889 175.994 176.870 0.023 0.000 1.035 18 L CA -0.850 54.011 54.840 0.034 0.000 0.806 18 L CB 1.743 43.821 42.059 0.033 0.000 1.214 18 L HN 0.418 nan 8.230 nan 0.000 0.426 19 V N 1.308 121.234 119.914 0.021 0.000 2.409 19 V HA 0.288 4.408 4.120 0.000 0.000 0.290 19 V C 0.364 176.463 176.094 0.010 0.000 1.017 19 V CA -0.718 61.591 62.300 0.014 0.000 0.841 19 V CB 1.703 33.534 31.823 0.013 0.000 1.003 19 V HN 0.878 nan 8.190 nan 0.000 0.426 20 T N 1.638 116.195 114.554 0.005 0.000 2.868 20 T HA 0.555 4.905 4.350 0.000 0.000 0.292 20 T C 0.806 175.496 174.700 -0.017 0.000 1.028 20 T CA 0.248 62.346 62.100 -0.003 0.000 1.059 20 T CB 1.342 70.208 68.868 -0.003 0.000 0.991 20 T HN 2.238 nan 8.240 nan 0.000 0.531 21 A N 1.353 124.154 122.820 -0.033 0.000 2.560 21 A HA -0.078 4.242 4.320 0.000 0.000 0.299 21 A C 0.999 178.560 177.584 -0.039 0.000 1.484 21 A CA 0.636 52.640 52.037 -0.056 0.000 0.749 21 A CB -2.405 16.546 19.000 -0.082 0.000 1.072 21 A HN 1.957 nan 8.150 nan 0.000 0.426 22 S N -1.509 114.178 115.700 -0.023 0.000 2.624 22 S HA 0.372 4.842 4.470 0.000 0.000 0.246 22 S C 0.816 175.412 174.600 -0.007 0.000 1.072 22 S CA 0.603 58.798 58.200 -0.010 0.000 1.045 22 S CB -0.171 63.029 63.200 0.001 0.000 0.851 22 S HN 1.532 nan 8.310 nan 0.000 0.480 23 T N -2.678 111.867 114.554 -0.015 0.000 3.054 23 T HA 0.350 4.700 4.350 0.000 0.000 0.255 23 T C -0.222 174.473 174.700 -0.008 0.000 1.035 23 T CA -0.087 62.007 62.100 -0.010 0.000 0.941 23 T CB 0.094 68.954 68.868 -0.013 0.000 1.026 23 T HN 0.320 nan 8.240 nan 0.000 0.533 24 D N -1.169 119.225 120.400 -0.009 0.000 2.639 24 D HA 0.527 5.167 4.640 0.000 0.000 0.271 24 D C 0.671 176.975 176.300 0.008 0.000 1.254 24 D CA 0.843 54.844 54.000 0.002 0.000 0.810 24 D CB 1.377 42.178 40.800 0.000 0.000 1.351 24 D HN 0.319 nan 8.370 nan 0.000 0.427 25 G N 0.713 109.527 108.800 0.024 0.000 2.566 25 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 25 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 25 G C 1.438 176.355 174.900 0.029 0.000 1.225 25 G CA 0.387 45.509 45.100 0.037 0.000 0.966 25 G HN 0.600 nan 8.290 nan 0.000 0.560 26 I N 1.665 122.258 120.570 0.038 0.000 2.226 26 I HA -0.097 4.073 4.170 0.000 0.000 0.245 26 I C 3.124 179.257 176.117 0.026 0.000 1.100 26 I CA 1.979 63.301 61.300 0.037 0.000 1.374 26 I CB -0.808 37.226 38.000 0.057 0.000 1.057 26 I HN 0.671 nan 8.210 nan 0.000 0.413 27 G N 1.124 109.934 108.800 0.016 0.000 2.440 27 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 27 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 27 G C 1.648 176.553 174.900 0.008 0.000 1.154 27 G CA 0.818 45.923 45.100 0.008 0.000 0.767 27 G HN 0.278 nan 8.290 nan 0.000 0.552 28 L N 1.413 122.641 121.223 0.007 0.000 2.017 28 L HA 0.141 4.481 4.340 0.000 0.000 0.208 28 L C 3.036 179.913 176.870 0.011 0.000 1.073 28 L CA 2.259 57.104 54.840 0.008 0.000 0.745 28 L CB -0.809 41.255 42.059 0.008 0.000 0.894 28 L HN 0.232 nan 8.230 nan 0.000 0.432 29 A N -0.339 122.489 122.820 0.013 0.000 1.933 29 A HA -0.178 4.142 4.320 0.000 0.000 0.218 29 A C 2.282 179.875 177.584 0.014 0.000 1.175 29 A CA 2.095 54.139 52.037 0.013 0.000 0.628 29 A CB -0.874 18.134 19.000 0.014 0.000 0.814 29 A HN 0.535 nan 8.150 nan 0.000 0.444 30 I N -0.374 120.206 120.570 0.017 0.000 2.179 30 I HA -0.268 3.902 4.170 0.000 0.000 0.242 30 I C 2.990 179.114 176.117 0.012 0.000 1.088 30 I CA 1.058 62.369 61.300 0.018 0.000 1.357 30 I CB -0.337 37.676 38.000 0.021 0.000 1.051 30 I HN 0.355 nan 8.210 nan 0.000 0.409 31 A N 0.776 123.602 122.820 0.010 0.000 1.902 31 A HA -0.260 4.060 4.320 0.000 0.000 0.217 31 A C 2.431 180.018 177.584 0.004 0.000 1.181 31 A CA 1.900 53.942 52.037 0.008 0.000 0.623 31 A CB -0.693 18.314 19.000 0.011 0.000 0.818 31 A HN 0.380 nan 8.150 nan 0.000 0.443 32 R N -0.800 119.704 120.500 0.005 0.000 2.083 32 R HA -0.208 4.132 4.340 0.000 0.000 0.237 32 R C 2.353 178.652 176.300 -0.001 0.000 1.137 32 R CA 1.981 58.082 56.100 0.003 0.000 0.951 32 R CB -0.238 30.065 30.300 0.005 0.000 0.851 32 R HN 0.375 nan 8.270 nan 0.000 0.434 33 R N 0.750 121.252 120.500 0.003 0.000 2.075 33 R HA -0.004 4.336 4.340 0.000 0.000 0.232 33 R C 2.238 178.536 176.300 -0.004 0.000 1.126 33 R CA 1.455 57.557 56.100 0.003 0.000 0.963 33 R CB -0.622 29.686 30.300 0.012 0.000 0.858 33 R HN 0.326 nan 8.270 nan 0.000 0.435 34 L N -0.235 120.985 121.223 -0.005 0.000 2.042 34 L HA -0.135 4.205 4.340 0.000 0.000 0.210 34 L C 2.473 179.320 176.870 -0.038 0.000 1.076 34 L CA 1.543 56.373 54.840 -0.017 0.000 0.749 34 L CB -0.712 41.338 42.059 -0.015 0.000 0.893 34 L HN 0.321 nan 8.230 nan 0.000 0.432 35 A N -0.547 122.252 122.820 -0.035 0.000 1.930 35 A HA -0.218 4.102 4.320 0.000 0.000 0.217 35 A C 2.208 179.759 177.584 -0.054 0.000 1.175 35 A CA 1.305 53.309 52.037 -0.054 0.000 0.627 35 A CB -0.420 18.560 19.000 -0.032 0.000 0.815 35 A HN 0.469 nan 8.150 nan 0.000 0.443 36 Q N -0.462 119.319 119.800 -0.031 0.000 2.170 36 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 36 Q C 0.543 176.524 176.000 -0.030 0.000 0.976 36 Q CA 1.314 57.102 55.803 -0.026 0.000 0.858 36 Q CB -0.104 28.627 28.738 -0.012 0.000 0.907 36 Q HN 0.529 nan 8.270 nan 0.000 0.433 37 D N -1.566 118.815 120.400 -0.032 0.000 2.328 37 D HA 0.103 4.744 4.640 0.000 0.000 0.226 37 D C 0.858 177.125 176.300 -0.055 0.000 1.066 37 D CA 0.768 54.750 54.000 -0.030 0.000 0.861 37 D CB 0.811 41.603 40.800 -0.013 0.000 0.912 37 D HN 0.403 nan 8.370 nan 0.000 0.521 38 G N -0.090 108.658 108.800 -0.086 0.000 2.211 38 G HA2 -0.134 3.826 3.960 0.000 0.000 0.201 38 G HA3 -0.134 3.826 3.960 0.000 0.000 0.201 38 G C 0.562 175.324 174.900 -0.229 0.000 0.997 38 G CA -0.045 44.974 45.100 -0.135 0.000 0.652 38 G HN 0.545 nan 8.290 nan 0.000 0.500 39 A N 1.093 123.798 122.820 -0.191 0.000 2.351 39 A HA 0.616 4.936 4.320 0.000 0.000 0.257 39 A C 0.282 177.665 177.584 -0.336 0.000 1.087 39 A CA -0.264 51.638 52.037 -0.226 0.000 0.798 39 A CB 0.107 19.043 19.000 -0.108 0.000 1.033 39 A HN 0.441 nan 8.150 nan 0.000 0.488 40 H N 0.930 119.891 119.070 -0.182 0.000 2.668 40 H HA 0.375 4.931 4.556 0.000 0.000 0.303 40 H C -0.641 174.574 175.328 -0.188 0.000 1.074 40 H CA -0.021 55.856 56.048 -0.285 0.000 1.406 40 H CB 0.730 30.034 29.762 -0.764 0.000 1.442 40 H HN 0.301 nan 8.280 nan 0.000 0.482 41 V N 4.434 124.362 119.914 0.023 0.000 2.555 41 V HA 0.176 4.296 4.120 0.000 0.000 0.302 41 V C 0.138 176.291 176.094 0.097 0.000 1.038 41 V CA -0.883 61.443 62.300 0.044 0.000 0.887 41 V CB 2.210 34.044 31.823 0.019 0.000 0.991 41 V HN 0.452 nan 8.190 nan 0.000 0.434 42 V N 5.423 125.395 119.914 0.098 0.000 2.328 42 V HA 0.419 4.539 4.120 0.000 0.000 0.278 42 V C 0.140 176.267 176.094 0.054 0.000 1.021 42 V CA -0.561 61.794 62.300 0.090 0.000 0.838 42 V CB 1.464 33.345 31.823 0.096 0.000 0.999 42 V HN 0.749 nan 8.190 nan 0.000 0.447 43 V N 2.990 122.930 119.914 0.043 0.000 2.863 43 V HA 1.014 5.134 4.120 0.000 0.000 0.307 43 V C 0.120 176.227 176.094 0.021 0.000 1.061 43 V CA -0.143 62.173 62.300 0.026 0.000 1.024 43 V CB 1.593 33.428 31.823 0.021 0.000 1.049 43 V HN 1.053 nan 8.190 nan 0.000 0.471 44 S N 1.259 116.966 115.700 0.011 0.000 2.567 44 S HA 0.889 5.359 4.470 0.000 0.000 0.270 44 S C -0.592 174.004 174.600 -0.007 0.000 1.152 44 S CA -0.047 58.157 58.200 0.007 0.000 0.835 44 S CB 1.347 64.556 63.200 0.014 0.000 1.115 44 S HN 2.512 nan 8.310 nan 0.000 0.459 45 S N 0.610 116.303 115.700 -0.012 0.000 2.694 45 S HA 0.523 4.993 4.470 0.000 0.000 0.273 45 S C 0.243 174.826 174.600 -0.027 0.000 1.180 45 S CA -1.042 57.136 58.200 -0.036 0.000 0.864 45 S CB 0.658 63.831 63.200 -0.046 0.000 1.198 45 S HN 0.784 nan 8.310 nan 0.000 0.499 46 R N 0.525 120.992 120.500 -0.054 0.000 2.090 46 R HA 0.182 4.522 4.340 0.000 0.000 0.228 46 R C -0.110 176.196 176.300 0.010 0.000 1.110 46 R CA 0.777 56.866 56.100 -0.019 0.000 0.973 46 R CB -0.171 30.094 30.300 -0.059 0.000 0.869 46 R HN 0.336 nan 8.270 nan 0.000 0.440 47 K N 1.251 121.648 120.400 -0.005 0.000 2.240 47 K HA 0.062 4.382 4.320 0.000 0.000 0.271 47 K C 0.367 176.969 176.600 0.003 0.000 1.018 47 K CA -0.251 56.038 56.287 0.003 0.000 0.874 47 K CB 1.845 34.343 32.500 -0.004 0.000 1.098 47 K HN -0.126 nan 8.250 nan 0.000 0.458 48 Q N 2.310 122.115 119.800 0.008 0.000 2.152 48 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 48 Q C 1.601 177.604 176.000 0.005 0.000 0.985 48 Q CA 2.056 57.863 55.803 0.008 0.000 0.863 48 Q CB 0.071 28.815 28.738 0.009 0.000 0.904 48 Q HN 0.706 nan 8.270 nan 0.000 0.422 49 E N -0.867 119.335 120.200 0.004 0.000 2.118 49 E HA -0.220 4.130 4.350 0.000 0.000 0.195 49 E C 1.379 177.980 176.600 0.002 0.000 0.992 49 E CA 1.390 57.791 56.400 0.003 0.000 0.804 49 E CB -0.052 29.649 29.700 0.002 0.000 0.741 49 E HN 0.430 nan 8.360 nan 0.000 0.458 50 N N 0.029 118.728 118.700 -0.001 0.000 2.216 50 N HA -0.109 4.631 4.740 0.000 0.000 0.183 50 N C 1.904 177.414 175.510 -0.001 0.000 1.017 50 N CA 1.086 54.134 53.050 -0.003 0.000 0.861 50 N CB -0.212 38.269 38.487 -0.010 0.000 0.986 50 N HN 0.070 nan 8.380 nan 0.000 0.428 51 V N 2.092 122.006 119.914 0.001 0.000 2.287 51 V HA -0.215 3.905 4.120 0.000 0.000 0.248 51 V C 1.688 177.787 176.094 0.008 0.000 1.053 51 V CA 1.740 64.043 62.300 0.005 0.000 1.027 51 V CB -0.488 31.340 31.823 0.007 0.000 0.646 51 V HN 0.181 nan 8.190 nan 0.000 0.447 52 D N -0.370 120.034 120.400 0.007 0.000 2.117 52 D HA -0.169 4.471 4.640 0.000 0.000 0.197 52 D C 2.272 178.577 176.300 0.008 0.000 0.987 52 D CA 1.351 55.356 54.000 0.008 0.000 0.829 52 D CB -0.341 40.464 40.800 0.007 0.000 0.961 52 D HN 0.361 nan 8.370 nan 0.000 0.460 53 R N 0.410 120.914 120.500 0.007 0.000 2.081 53 R HA -0.114 4.226 4.340 0.000 0.000 0.235 53 R C 1.893 178.198 176.300 0.008 0.000 1.131 53 R CA 1.671 57.775 56.100 0.007 0.000 0.960 53 R CB -0.262 30.041 30.300 0.005 0.000 0.856 53 R HN 0.069 nan 8.270 nan 0.000 0.436 54 T N 0.466 115.024 114.554 0.008 0.000 2.777 54 T HA -0.062 4.288 4.350 0.000 0.000 0.266 54 T C 1.847 176.555 174.700 0.013 0.000 1.040 54 T CA 1.345 63.450 62.100 0.010 0.000 1.141 54 T CB -0.091 68.782 68.868 0.008 0.000 0.868 54 T HN 0.045 nan 8.240 nan 0.000 0.444 55 V N 1.785 121.708 119.914 0.015 0.000 2.343 55 V HA -0.158 3.962 4.120 0.000 0.000 0.247 55 V C 2.890 178.995 176.094 0.018 0.000 1.051 55 V CA 1.649 63.961 62.300 0.019 0.000 1.036 55 V CB -1.206 30.629 31.823 0.021 0.000 0.654 55 V HN 0.519 nan 8.190 nan 0.000 0.451 56 A N -0.298 122.530 122.820 0.014 0.000 1.908 56 A HA -0.243 4.077 4.320 0.000 0.000 0.218 56 A C 2.409 180.001 177.584 0.012 0.000 1.181 56 A CA 2.614 54.658 52.037 0.013 0.000 0.627 56 A CB -1.004 18.002 19.000 0.011 0.000 0.818 56 A HN 0.497 nan 8.150 nan 0.000 0.445 57 T N 0.440 115.000 114.554 0.012 0.000 2.674 57 T HA -0.087 4.263 4.350 0.000 0.000 0.265 57 T C 1.823 176.530 174.700 0.011 0.000 1.039 57 T CA 1.586 63.692 62.100 0.011 0.000 1.150 57 T CB -0.379 68.495 68.868 0.010 0.000 0.864 57 T HN 0.371 nan 8.240 nan 0.000 0.427 58 L N 0.619 121.850 121.223 0.013 0.000 2.109 58 L HA -0.061 4.279 4.340 0.000 0.000 0.207 58 L C 2.874 179.753 176.870 0.016 0.000 1.086 58 L CA 1.163 56.011 54.840 0.013 0.000 0.760 58 L CB -0.584 41.484 42.059 0.015 0.000 0.910 58 L HN 0.304 nan 8.230 nan 0.000 0.437 59 Q N -0.043 119.768 119.800 0.019 0.000 2.170 59 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 59 Q C 2.290 178.300 176.000 0.017 0.000 0.976 59 Q CA 1.352 57.169 55.803 0.022 0.000 0.858 59 Q CB -0.334 28.418 28.738 0.025 0.000 0.907 59 Q HN 0.609 nan 8.270 nan 0.000 0.433 60 G N 1.060 109.868 108.800 0.014 0.000 2.448 60 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 60 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 60 G C 0.846 175.752 174.900 0.009 0.000 1.127 60 G CA 0.425 45.532 45.100 0.011 0.000 0.766 60 G HN 0.356 nan 8.290 nan 0.000 0.552 61 E N -0.203 120.002 120.200 0.009 0.000 2.476 61 E HA 0.295 4.645 4.350 0.000 0.000 0.191 61 E C 1.612 178.216 176.600 0.006 0.000 1.064 61 E CA 0.135 56.539 56.400 0.006 0.000 0.866 61 E CB 0.065 29.768 29.700 0.005 0.000 0.952 61 E HN 0.366 nan 8.360 nan 0.000 0.492 62 G N 1.319 110.125 108.800 0.009 0.000 2.136 62 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 62 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 62 G C 0.092 174.996 174.900 0.008 0.000 0.989 62 G CA -0.102 45.004 45.100 0.009 0.000 0.682 62 G HN 0.170 nan 8.290 nan 0.000 0.522 63 L N 0.446 121.675 121.223 0.009 0.000 2.360 63 L HA 0.642 4.982 4.340 0.000 0.000 0.271 63 L C 1.044 177.927 176.870 0.022 0.000 1.057 63 L CA -0.561 54.281 54.840 0.004 0.000 0.803 63 L CB 1.864 43.923 42.059 0.000 0.000 1.207 63 L HN 0.130 nan 8.230 nan 0.000 0.445 64 S N 1.943 117.653 115.700 0.017 0.000 3.483 64 S HA 0.407 4.877 4.470 0.000 0.000 0.274 64 S C -0.551 174.103 174.600 0.091 0.000 1.289 64 S CA -0.498 57.750 58.200 0.081 0.000 0.938 64 S CB -0.536 62.733 63.200 0.115 0.000 1.453 64 S HN 0.323 nan 8.310 nan 0.000 0.494 65 V N 4.336 124.302 119.914 0.086 0.000 2.638 65 V HA 0.655 4.775 4.120 0.000 0.000 0.306 65 V C 0.290 176.438 176.094 0.089 0.000 1.052 65 V CA -0.720 61.629 62.300 0.081 0.000 0.885 65 V CB 2.125 33.977 31.823 0.047 0.000 0.999 65 V HN 0.814 nan 8.190 nan 0.000 0.424 66 T N 0.888 115.503 114.554 0.101 0.000 2.858 66 T HA 0.966 5.317 4.350 0.000 0.000 0.285 66 T C -0.161 174.573 174.700 0.056 0.000 1.052 66 T CA -0.439 61.704 62.100 0.072 0.000 1.009 66 T CB 2.278 71.188 68.868 0.070 0.000 1.241 66 T HN 1.181 nan 8.240 nan 0.000 0.542 67 G N -1.050 107.772 108.800 0.037 0.000 2.692 67 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 67 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 67 G C -1.331 173.581 174.900 0.020 0.000 1.423 67 G CA -0.508 44.609 45.100 0.029 0.000 0.843 67 G HN 0.916 nan 8.290 nan 0.000 0.486 68 T N -1.125 113.440 114.554 0.019 0.000 2.821 68 T HA 0.488 4.838 4.350 0.000 0.000 0.306 68 T C -0.916 173.794 174.700 0.017 0.000 1.313 68 T CA -0.301 61.808 62.100 0.016 0.000 1.012 68 T CB 1.714 70.590 68.868 0.014 0.000 1.298 68 T HN 0.653 nan 8.240 nan 0.000 0.502 69 V N 2.247 122.172 119.914 0.019 0.000 2.572 69 V HA 0.427 4.547 4.120 0.000 0.000 0.291 69 V C 0.410 176.525 176.094 0.034 0.000 1.039 69 V CA -0.198 62.117 62.300 0.025 0.000 1.055 69 V CB 0.595 32.435 31.823 0.028 0.000 0.969 69 V HN 0.936 nan 8.190 nan 0.000 0.482 70 C N 6.579 125.904 119.300 0.040 0.000 2.679 70 C HA 0.344 4.804 4.460 0.000 0.000 0.354 70 C C -0.478 174.562 174.990 0.084 0.000 1.067 70 C CA -0.844 58.210 59.018 0.060 0.000 1.317 70 C CB 0.267 28.032 27.740 0.042 0.000 1.843 70 C HN 0.974 nan 8.230 nan 0.000 0.459 71 H N 4.799 123.878 119.070 0.014 0.000 2.782 71 H HA 0.233 4.789 4.556 0.000 0.000 0.285 71 H C 1.261 176.608 175.328 0.032 0.000 1.093 71 H CA 1.184 57.244 56.048 0.020 0.000 1.410 71 H CB 1.642 31.418 29.762 0.023 0.000 1.439 71 H HN 0.784 nan 8.280 nan 0.000 0.469 72 V N 3.023 123.072 119.914 0.225 0.000 2.720 72 V HA -0.063 4.057 4.120 0.000 0.000 0.256 72 V C 1.963 178.193 176.094 0.228 0.000 1.082 72 V CA 1.797 64.198 62.300 0.168 0.000 1.101 72 V CB -0.829 31.037 31.823 0.070 0.000 0.693 72 V HN 0.697 nan 8.190 nan 0.000 0.479 73 G N 0.011 109.078 108.800 0.445 0.000 2.744 73 G HA2 0.036 3.996 3.960 0.000 0.000 0.211 73 G HA3 0.036 3.996 3.960 0.000 0.000 0.211 73 G C 0.691 175.733 174.900 0.236 0.000 1.143 73 G CA -0.175 45.153 45.100 0.380 0.000 0.788 73 G HN 0.600 nan 8.290 nan 0.000 0.534 74 K N 0.525 120.985 120.400 0.100 0.000 2.265 74 K HA 0.540 4.860 4.320 0.000 0.000 0.267 74 K C 1.019 177.650 176.600 0.052 0.000 0.994 74 K CA -0.234 56.070 56.287 0.028 0.000 0.860 74 K CB 1.996 34.472 32.500 -0.040 0.000 1.099 74 K HN -0.029 nan 8.250 nan 0.000 0.448 75 A N 2.997 125.845 122.820 0.047 0.000 1.908 75 A HA -0.220 4.100 4.320 0.000 0.000 0.218 75 A C 2.053 179.652 177.584 0.025 0.000 1.181 75 A CA 1.652 53.710 52.037 0.035 0.000 0.627 75 A CB -0.311 18.708 19.000 0.031 0.000 0.818 75 A HN 0.941 nan 8.150 nan 0.000 0.445 76 E N -0.389 119.822 120.200 0.019 0.000 2.077 76 E HA -0.244 4.106 4.350 0.000 0.000 0.193 76 E C 1.313 177.925 176.600 0.020 0.000 0.989 76 E CA 1.443 57.852 56.400 0.015 0.000 0.800 76 E CB -0.108 29.597 29.700 0.008 0.000 0.746 76 E HN 0.573 nan 8.360 nan 0.000 0.452 77 D N -0.262 120.156 120.400 0.029 0.000 2.117 77 D HA -0.103 4.537 4.640 0.000 0.000 0.198 77 D C 2.000 178.323 176.300 0.039 0.000 0.982 77 D CA 0.846 54.870 54.000 0.040 0.000 0.828 77 D CB -0.056 40.784 40.800 0.067 0.000 0.967 77 D HN 0.115 nan 8.370 nan 0.000 0.464 78 R N 0.537 121.061 120.500 0.040 0.000 2.081 78 R HA -0.077 4.263 4.340 0.000 0.000 0.235 78 R C 2.159 178.473 176.300 0.023 0.000 1.131 78 R CA 1.021 57.140 56.100 0.032 0.000 0.960 78 R CB -0.198 30.120 30.300 0.030 0.000 0.856 78 R HN 0.327 nan 8.270 nan 0.000 0.436 79 E N 0.257 120.468 120.200 0.019 0.000 2.077 79 E HA -0.164 4.186 4.350 0.000 0.000 0.193 79 E C 2.131 178.739 176.600 0.012 0.000 0.989 79 E CA 0.990 57.399 56.400 0.014 0.000 0.800 79 E CB 0.023 29.730 29.700 0.011 0.000 0.746 79 E HN 0.257 nan 8.360 nan 0.000 0.452 80 R N 0.174 120.682 120.500 0.014 0.000 2.115 80 R HA -0.090 4.250 4.340 0.000 0.000 0.226 80 R C 2.386 178.693 176.300 0.011 0.000 1.100 80 R CA 0.482 56.589 56.100 0.010 0.000 0.980 80 R CB -0.180 30.127 30.300 0.011 0.000 0.875 80 R HN 0.112 nan 8.270 nan 0.000 0.445 81 L N 0.565 121.799 121.223 0.018 0.000 2.027 81 L HA -0.128 4.212 4.340 0.000 0.000 0.206 81 L C 1.986 178.868 176.870 0.020 0.000 1.074 81 L CA 1.613 56.465 54.840 0.020 0.000 0.745 81 L CB -0.314 41.760 42.059 0.025 0.000 0.898 81 L HN -0.119 nan 8.230 nan 0.000 0.433 82 V N 0.133 120.058 119.914 0.018 0.000 2.343 82 V HA -0.257 3.863 4.120 0.000 0.000 0.247 82 V C 2.803 178.904 176.094 0.012 0.000 1.051 82 V CA 1.546 63.858 62.300 0.018 0.000 1.036 82 V CB -1.401 30.431 31.823 0.016 0.000 0.654 82 V HN 0.599 nan 8.190 nan 0.000 0.451 83 A N -0.395 122.429 122.820 0.006 0.000 1.933 83 A HA -0.270 4.050 4.320 0.000 0.000 0.218 83 A C 2.270 179.846 177.584 -0.012 0.000 1.175 83 A CA 2.312 54.347 52.037 -0.002 0.000 0.628 83 A CB -0.513 18.485 19.000 -0.003 0.000 0.814 83 A HN 0.550 nan 8.150 nan 0.000 0.444 84 M N -0.213 119.381 119.600 -0.011 0.000 2.067 84 M HA -0.141 4.340 4.480 0.000 0.000 0.260 84 M C 2.267 178.542 176.300 -0.042 0.000 1.069 84 M CA 1.925 57.209 55.300 -0.027 0.000 1.117 84 M CB -0.270 32.322 32.600 -0.014 0.000 1.334 84 M HN 0.388 nan 8.290 nan 0.000 0.407 85 A N -0.340 122.482 122.820 0.002 0.000 1.908 85 A HA -0.120 4.200 4.320 0.000 0.000 0.218 85 A C 2.050 179.643 177.584 0.015 0.000 1.181 85 A CA 1.967 54.030 52.037 0.043 0.000 0.627 85 A CB -1.180 17.874 19.000 0.091 0.000 0.818 85 A HN 0.455 nan 8.150 nan 0.000 0.445 86 V N 0.867 120.784 119.914 0.004 0.000 2.358 86 V HA -0.241 3.879 4.120 0.000 0.000 0.246 86 V C 2.291 178.365 176.094 -0.033 0.000 1.047 86 V CA 2.100 64.400 62.300 -0.000 0.000 1.035 86 V CB -0.929 30.895 31.823 0.001 0.000 0.658 86 V HN 0.552 nan 8.190 nan 0.000 0.452 87 N N 0.230 118.896 118.700 -0.056 0.000 2.106 87 N HA -0.058 4.682 4.740 0.000 0.000 0.188 87 N C 1.799 177.226 175.510 -0.139 0.000 1.029 87 N CA 1.315 54.319 53.050 -0.077 0.000 0.848 87 N CB -0.388 38.059 38.487 -0.067 0.000 1.007 87 N HN 0.375 nan 8.380 nan 0.000 0.423 88 L N -0.239 120.838 121.223 -0.243 0.000 2.056 88 L HA -0.112 4.228 4.340 0.000 0.000 0.207 88 L C 1.463 178.022 176.870 -0.517 0.000 1.078 88 L CA 1.127 55.678 54.840 -0.482 0.000 0.749 88 L CB -0.198 41.356 42.059 -0.841 0.000 0.901 88 L HN 0.315 nan 8.230 nan 0.000 0.433 89 H N -1.908 117.118 119.070 -0.074 0.000 3.170 89 H HA 0.282 4.838 4.556 0.000 0.000 0.264 89 H C 1.504 176.793 175.328 -0.066 0.000 1.113 89 H CA 0.729 56.712 56.048 -0.108 0.000 1.194 89 H CB 1.222 30.918 29.762 -0.111 0.000 1.553 89 H HN 0.311 nan 8.280 nan 0.000 0.538 90 G N 0.347 109.172 108.800 0.042 0.000 2.175 90 G HA2 -0.101 3.860 3.960 0.000 0.000 0.244 90 G HA3 -0.101 3.860 3.960 0.000 0.000 0.244 90 G C 0.621 175.541 174.900 0.033 0.000 0.982 90 G CA 0.256 45.371 45.100 0.025 0.000 0.641 90 G HN 0.901 nan 8.290 nan 0.000 0.527 91 G N -2.411 106.421 108.800 0.053 0.000 2.315 91 G HA2 0.581 4.541 3.960 0.000 0.000 0.294 91 G HA3 0.581 4.541 3.960 0.000 0.000 0.294 91 G C -1.638 173.297 174.900 0.059 0.000 1.300 91 G CA 0.321 45.448 45.100 0.044 0.000 0.843 91 G HN 1.299 nan 8.290 nan 0.000 0.527 92 V N 0.700 120.640 119.914 0.042 0.000 2.638 92 V HA 0.492 4.612 4.120 0.000 0.000 0.306 92 V C -0.437 175.672 176.094 0.026 0.000 1.052 92 V CA -0.547 61.778 62.300 0.040 0.000 0.885 92 V CB 1.915 33.759 31.823 0.035 0.000 0.999 92 V HN 0.821 nan 8.190 nan 0.000 0.424 93 D N 3.037 123.450 120.400 0.022 0.000 2.431 93 D HA 0.330 4.970 4.640 0.000 0.000 0.227 93 D C 0.151 176.452 176.300 0.002 0.000 1.030 93 D CA 0.910 54.916 54.000 0.009 0.000 0.897 93 D CB 1.590 42.393 40.800 0.005 0.000 1.058 93 D HN 0.378 nan 8.370 nan 0.000 0.500 94 I N 1.318 121.891 120.570 0.005 0.000 2.569 94 I HA 0.238 4.408 4.170 0.000 0.000 0.290 94 I C -1.466 174.655 176.117 0.007 0.000 1.088 94 I CA -0.948 60.352 61.300 -0.000 0.000 1.047 94 I CB 3.106 41.102 38.000 -0.007 0.000 1.237 94 I HN -0.222 nan 8.210 nan 0.000 0.421 95 L N 7.898 129.124 121.223 0.005 0.000 2.349 95 L HA 0.640 4.980 4.340 0.000 0.000 0.278 95 L C -1.227 175.647 176.870 0.007 0.000 0.996 95 L CA -0.437 54.408 54.840 0.008 0.000 0.825 95 L CB 1.795 43.859 42.059 0.008 0.000 1.243 95 L HN 0.312 nan 8.230 nan 0.000 0.412 96 V N 4.002 123.922 119.914 0.010 0.000 2.347 96 V HA 0.458 4.578 4.120 0.000 0.000 0.280 96 V C 0.201 176.301 176.094 0.010 0.000 1.021 96 V CA -0.386 61.920 62.300 0.011 0.000 0.847 96 V CB 1.242 33.073 31.823 0.013 0.000 0.990 96 V HN 0.843 nan 8.190 nan 0.000 0.444 97 S N 4.005 119.711 115.700 0.010 0.000 2.423 97 S HA 0.337 4.807 4.470 0.000 0.000 0.317 97 S C 0.592 175.198 174.600 0.010 0.000 1.065 97 S CA -0.428 57.777 58.200 0.007 0.000 1.111 97 S CB 0.166 63.368 63.200 0.004 0.000 0.968 97 S HN 0.830 nan 8.310 nan 0.000 0.474 98 N N 3.788 122.491 118.700 0.005 0.000 2.166 98 N HA 0.323 5.063 4.740 0.000 0.000 0.213 98 N C 0.216 175.718 175.510 -0.012 0.000 1.222 98 N CA 0.113 53.167 53.050 0.006 0.000 0.900 98 N CB 0.533 39.023 38.487 0.005 0.000 1.055 98 N HN 0.633 nan 8.380 nan 0.000 0.515 99 A N 0.439 123.244 122.820 -0.025 0.000 2.445 99 A HA 0.687 5.007 4.320 0.000 0.000 0.242 99 A C 0.029 177.594 177.584 -0.033 0.000 1.075 99 A CA 0.274 52.277 52.037 -0.058 0.000 0.777 99 A CB 0.213 19.179 19.000 -0.056 0.000 1.013 99 A HN 0.391 nan 8.150 nan 0.000 0.493 100 A N 0.779 123.553 122.820 -0.077 0.000 2.612 100 A HA 0.682 5.002 4.320 0.000 0.000 0.293 100 A C -1.085 176.484 177.584 -0.024 0.000 1.075 100 A CA -0.152 51.904 52.037 0.032 0.000 0.680 100 A CB 1.102 20.224 19.000 0.204 0.000 1.279 100 A HN 2.095 nan 8.150 nan 0.000 0.411 101 V N 0.873 120.886 119.914 0.165 0.000 2.962 101 V HA 0.846 4.966 4.120 0.000 0.000 0.313 101 V C -1.496 174.838 176.094 0.399 0.000 1.099 101 V CA -0.637 61.783 62.300 0.201 0.000 0.971 101 V CB 2.253 34.156 31.823 0.133 0.000 1.028 101 V HN 1.041 nan 8.190 nan 0.000 0.430 102 N N 5.062 123.998 118.700 0.393 0.000 2.685 102 N HA 0.507 5.247 4.740 0.000 0.000 0.252 102 N C -2.277 173.334 175.510 0.169 0.000 1.261 102 N CA -1.033 52.173 53.050 0.261 0.000 0.768 102 N CB 1.923 40.451 38.487 0.068 0.000 1.304 102 N HN 0.515 nan 8.380 nan 0.000 0.536 103 P HA 0.208 nan 4.420 nan 0.000 0.255 103 P C -0.881 176.535 177.300 0.193 0.000 1.357 103 P CA 0.090 63.274 63.100 0.139 0.000 0.839 103 P CB -0.424 31.348 31.700 0.121 0.000 1.356 104 F N 0.775 120.731 119.950 0.011 0.000 2.581 104 F HA 0.587 5.114 4.527 0.000 0.000 0.311 104 F C -1.938 173.922 175.800 0.100 0.000 1.113 104 F CA -1.523 56.488 58.000 0.018 0.000 0.935 104 F CB 1.819 40.782 39.000 -0.061 0.000 1.232 104 F HN -0.276 nan 8.300 nan 0.000 0.445 105 F N 5.014 124.443 119.950 -0.868 0.000 2.941 105 F HA 0.718 5.245 4.527 0.000 0.000 0.359 105 F C -0.458 174.851 175.800 -0.819 0.000 1.231 105 F CA -0.111 57.517 58.000 -0.620 0.000 1.089 105 F CB 1.285 40.073 39.000 -0.354 0.000 1.407 105 F HN 0.796 nan 8.300 nan 0.000 0.538 106 G N 3.835 112.075 108.800 -0.933 0.000 2.323 106 G HA2 0.066 4.026 3.960 0.000 0.000 0.291 106 G HA3 0.066 4.026 3.960 0.000 0.000 0.291 106 G C -1.809 173.011 174.900 -0.134 0.000 1.278 106 G CA -1.186 43.563 45.100 -0.584 0.000 0.860 106 G HN 0.514 nan 8.290 nan 0.000 0.504 107 N N 0.290 119.016 118.700 0.044 0.000 2.497 107 N HA 0.075 4.815 4.740 0.000 0.000 0.268 107 N C 1.688 177.386 175.510 0.313 0.000 1.171 107 N CA -0.065 53.071 53.050 0.144 0.000 0.948 107 N CB 1.271 39.813 38.487 0.092 0.000 1.069 107 N HN 0.552 nan 8.380 nan 0.000 0.460 108 I N 3.939 124.652 120.570 0.238 0.000 2.300 108 I HA -0.287 3.883 4.170 0.000 0.000 0.252 108 I C 1.817 178.025 176.117 0.152 0.000 1.119 108 I CA 1.103 62.512 61.300 0.182 0.000 1.384 108 I CB 0.064 38.175 38.000 0.185 0.000 1.062 108 I HN 0.577 nan 8.210 nan 0.000 0.426 109 I N 0.903 121.563 120.570 0.149 0.000 2.756 109 I HA -0.256 3.914 4.170 0.000 0.000 0.262 109 I C 1.448 177.637 176.117 0.119 0.000 1.225 109 I CA 1.551 62.924 61.300 0.123 0.000 1.472 109 I CB -0.486 37.569 38.000 0.091 0.000 1.094 109 I HN 0.260 nan 8.210 nan 0.000 0.454 110 D N 0.605 121.099 120.400 0.156 0.000 2.349 110 D HA 0.218 4.858 4.640 0.000 0.000 0.214 110 D C 0.909 177.274 176.300 0.109 0.000 1.063 110 D CA 0.226 54.328 54.000 0.170 0.000 0.847 110 D CB 0.101 41.045 40.800 0.240 0.000 0.933 110 D HN 0.282 nan 8.370 nan 0.000 0.513 111 A N 1.620 124.333 122.820 -0.177 0.000 2.488 111 A HA 0.349 4.669 4.320 0.000 0.000 0.249 111 A C 1.018 178.553 177.584 -0.080 0.000 1.083 111 A CA -0.225 51.481 52.037 -0.553 0.000 0.768 111 A CB 0.074 18.320 19.000 -1.256 0.000 1.017 111 A HN 0.138 nan 8.150 nan 0.000 0.496 112 T N -0.064 114.472 114.554 -0.030 0.000 2.788 112 T HA 0.236 4.586 4.350 0.000 0.000 0.287 112 T C 0.982 175.785 174.700 0.172 0.000 1.007 112 T CA 0.268 62.416 62.100 0.080 0.000 1.005 112 T CB 0.793 69.700 68.868 0.065 0.000 1.012 112 T HN 0.727 nan 8.240 nan 0.000 0.530 113 E N -0.085 120.208 120.200 0.155 0.000 2.130 113 E HA -0.246 4.104 4.350 0.000 0.000 0.196 113 E C 1.993 178.688 176.600 0.157 0.000 0.998 113 E CA 1.379 57.879 56.400 0.167 0.000 0.806 113 E CB -0.037 29.712 29.700 0.080 0.000 0.738 113 E HN 0.809 nan 8.360 nan 0.000 0.459 114 E N 0.004 120.263 120.200 0.098 0.000 2.106 114 E HA -0.149 4.202 4.350 0.000 0.000 0.192 114 E C 2.093 178.732 176.600 0.065 0.000 0.984 114 E CA 0.962 57.406 56.400 0.075 0.000 0.806 114 E CB 0.179 29.911 29.700 0.053 0.000 0.750 114 E HN 0.186 nan 8.360 nan 0.000 0.458 115 V N 0.066 119.994 119.914 0.024 0.000 2.295 115 V HA -0.253 3.867 4.120 0.000 0.000 0.246 115 V C 1.913 177.951 176.094 -0.093 0.000 1.049 115 V CA 2.055 64.310 62.300 -0.075 0.000 1.024 115 V CB -0.700 30.968 31.823 -0.257 0.000 0.648 115 V HN 0.411 nan 8.190 nan 0.000 0.447 116 W N 0.296 121.569 121.300 -0.045 0.000 2.338 116 W HA -0.157 4.503 4.660 0.000 0.000 0.304 116 W C 2.378 178.908 176.519 0.019 0.000 1.212 116 W CA 1.431 58.762 57.345 -0.023 0.000 1.264 116 W CB -0.432 29.004 29.460 -0.040 0.000 1.142 116 W HN 0.269 nan 8.180 nan 0.000 0.512 117 D N 0.004 120.545 120.400 0.236 0.000 2.117 117 D HA -0.180 4.460 4.640 0.000 0.000 0.197 117 D C 1.878 178.272 176.300 0.156 0.000 0.987 117 D CA 1.459 55.561 54.000 0.170 0.000 0.829 117 D CB -0.470 40.395 40.800 0.109 0.000 0.961 117 D HN 0.018 nan 8.370 nan 0.000 0.460 118 K N 1.030 121.500 120.400 0.116 0.000 2.026 118 K HA -0.044 4.276 4.320 0.000 0.000 0.208 118 K C 2.111 178.802 176.600 0.152 0.000 1.048 118 K CA 0.865 57.221 56.287 0.115 0.000 0.929 118 K CB -0.600 31.950 32.500 0.083 0.000 0.713 118 K HN 0.115 nan 8.250 nan 0.000 0.439 119 I N 0.399 121.038 120.570 0.116 0.000 2.179 119 I HA -0.280 3.890 4.170 0.000 0.000 0.242 119 I C 2.104 178.307 176.117 0.143 0.000 1.088 119 I CA 1.226 62.594 61.300 0.113 0.000 1.357 119 I CB -0.205 37.806 38.000 0.018 0.000 1.051 119 I HN 0.129 nan 8.210 nan 0.000 0.409 120 L N -0.522 120.809 121.223 0.180 0.000 2.141 120 L HA -0.221 4.119 4.340 0.000 0.000 0.209 120 L C 2.615 179.569 176.870 0.140 0.000 1.094 120 L CA 1.224 56.163 54.840 0.165 0.000 0.763 120 L CB -0.788 41.387 42.059 0.193 0.000 0.908 120 L HN 0.319 nan 8.230 nan 0.000 0.437 121 H N -0.405 118.716 119.070 0.085 0.000 2.299 121 H HA -0.123 4.433 4.556 0.000 0.000 0.302 121 H C 2.110 177.483 175.328 0.074 0.000 1.078 121 H CA 1.954 58.045 56.048 0.071 0.000 1.323 121 H CB 0.165 29.968 29.762 0.069 0.000 1.381 121 H HN -0.025 nan 8.280 nan 0.000 0.498 122 V N 0.705 120.755 119.914 0.227 0.000 2.407 122 V HA -0.154 3.966 4.120 0.000 0.000 0.245 122 V C 1.705 177.840 176.094 0.069 0.000 1.041 122 V CA 1.767 64.165 62.300 0.164 0.000 1.040 122 V CB -0.299 31.637 31.823 0.189 0.000 0.671 122 V HN 0.514 nan 8.190 nan 0.000 0.455 123 N N -0.389 118.356 118.700 0.074 0.000 2.333 123 N HA -0.021 4.719 4.740 0.000 0.000 0.178 123 N C 1.414 176.930 175.510 0.010 0.000 1.018 123 N CA 1.025 54.100 53.050 0.042 0.000 0.882 123 N CB 0.245 38.758 38.487 0.044 0.000 0.984 123 N HN 0.366 nan 8.380 nan 0.000 0.434 124 V N 0.307 120.225 119.914 0.007 0.000 2.870 124 V HA 0.102 4.222 4.120 0.000 0.000 0.232 124 V C 1.863 177.933 176.094 -0.040 0.000 1.161 124 V CA 0.463 62.757 62.300 -0.010 0.000 1.204 124 V CB -0.174 31.655 31.823 0.010 0.000 1.003 124 V HN -0.004 nan 8.190 nan 0.000 0.499 125 K N 1.067 121.424 120.400 -0.072 0.000 2.026 125 K HA -0.110 4.210 4.320 0.000 0.000 0.208 125 K C 2.229 178.737 176.600 -0.153 0.000 1.048 125 K CA 1.630 57.840 56.287 -0.127 0.000 0.929 125 K CB -0.438 31.933 32.500 -0.215 0.000 0.713 125 K HN 0.438 nan 8.250 nan 0.000 0.439 126 A N 0.907 123.616 122.820 -0.184 0.000 1.972 126 A HA -0.161 4.159 4.320 0.000 0.000 0.219 126 A C 2.165 179.718 177.584 -0.053 0.000 1.169 126 A CA 1.998 53.962 52.037 -0.120 0.000 0.635 126 A CB -0.876 18.087 19.000 -0.062 0.000 0.810 126 A HN 0.271 nan 8.150 nan 0.000 0.446 127 T N -0.883 113.646 114.554 -0.040 0.000 2.708 127 T HA -0.132 4.218 4.350 0.000 0.000 0.266 127 T C 1.855 176.542 174.700 -0.023 0.000 1.037 127 T CA 1.540 63.626 62.100 -0.022 0.000 1.146 127 T CB -0.519 68.338 68.868 -0.018 0.000 0.865 127 T HN 0.208 nan 8.240 nan 0.000 0.435 128 V N 1.107 121.002 119.914 -0.031 0.000 2.515 128 V HA -0.012 4.108 4.120 0.000 0.000 0.250 128 V C 2.179 178.258 176.094 -0.024 0.000 1.058 128 V CA 1.382 63.666 62.300 -0.025 0.000 1.064 128 V CB -0.461 31.346 31.823 -0.025 0.000 0.675 128 V HN 0.464 nan 8.190 nan 0.000 0.461 129 L N -1.177 120.026 121.223 -0.035 0.000 2.156 129 L HA -0.111 4.229 4.340 0.000 0.000 0.208 129 L C 2.461 179.322 176.870 -0.014 0.000 1.095 129 L CA 1.643 56.466 54.840 -0.027 0.000 0.770 129 L CB -0.517 41.517 42.059 -0.042 0.000 0.914 129 L HN 0.385 nan 8.230 nan 0.000 0.439 130 M N -0.263 119.330 119.600 -0.012 0.000 2.175 130 M HA -0.150 4.330 4.480 0.000 0.000 0.264 130 M C 2.192 178.491 176.300 -0.001 0.000 1.063 130 M CA 1.947 57.246 55.300 -0.001 0.000 1.119 130 M CB -0.455 32.146 32.600 0.002 0.000 1.377 130 M HN 0.050 nan 8.290 nan 0.000 0.415 131 T N 0.152 114.703 114.554 -0.005 0.000 2.708 131 T HA -0.190 4.160 4.350 0.000 0.000 0.266 131 T C 1.785 176.484 174.700 -0.003 0.000 1.037 131 T CA 1.737 63.835 62.100 -0.003 0.000 1.146 131 T CB -0.314 68.551 68.868 -0.006 0.000 0.865 131 T HN 0.455 nan 8.240 nan 0.000 0.435 132 K N 1.113 121.510 120.400 -0.005 0.000 2.113 132 K HA -0.103 4.217 4.320 0.000 0.000 0.208 132 K C 2.416 179.016 176.600 0.000 0.000 1.047 132 K CA 1.369 57.654 56.287 -0.003 0.000 0.928 132 K CB -0.315 32.182 32.500 -0.005 0.000 0.716 132 K HN 0.300 nan 8.250 nan 0.000 0.446 133 A N 0.692 123.513 122.820 0.002 0.000 1.969 133 A HA -0.092 4.228 4.320 0.000 0.000 0.218 133 A C 2.111 179.699 177.584 0.007 0.000 1.169 133 A CA 1.633 53.673 52.037 0.005 0.000 0.635 133 A CB -0.474 18.530 19.000 0.007 0.000 0.810 133 A HN 0.325 nan 8.150 nan 0.000 0.445 134 V N -3.575 116.343 119.914 0.007 0.000 3.235 134 V HA 0.010 4.130 4.120 0.000 0.000 0.259 134 V C 1.998 178.095 176.094 0.006 0.000 1.133 134 V CA 1.205 63.510 62.300 0.008 0.000 1.128 134 V CB -0.619 31.209 31.823 0.010 0.000 0.757 134 V HN 0.126 nan 8.190 nan 0.000 0.469 135 V N 1.348 121.264 119.914 0.004 0.000 2.287 135 V HA -0.124 3.996 4.120 0.000 0.000 0.248 135 V C 0.490 176.586 176.094 0.003 0.000 1.053 135 V CA 3.105 65.406 62.300 0.002 0.000 1.027 135 V CB -1.684 30.139 31.823 0.000 0.000 0.646 135 V HN 0.518 nan 8.190 nan 0.000 0.447 136 P HA -0.116 nan 4.420 nan 0.000 0.218 136 P C 1.544 178.847 177.300 0.006 0.000 1.149 136 P CA 1.165 64.267 63.100 0.004 0.000 0.817 136 P CB -0.028 31.674 31.700 0.004 0.000 0.785 137 E N -0.759 119.446 120.200 0.008 0.000 2.072 137 E HA -0.078 4.272 4.350 0.000 0.000 0.191 137 E C 2.041 178.647 176.600 0.011 0.000 0.985 137 E CA 1.139 57.546 56.400 0.011 0.000 0.801 137 E CB -0.733 28.976 29.700 0.014 0.000 0.750 137 E HN 0.350 nan 8.360 nan 0.000 0.452 138 M N 0.556 120.162 119.600 0.009 0.000 2.159 138 M HA -0.156 4.325 4.480 0.000 0.000 0.263 138 M C 2.079 178.383 176.300 0.005 0.000 1.063 138 M CA 1.340 56.644 55.300 0.007 0.000 1.110 138 M CB -0.286 32.316 32.600 0.004 0.000 1.374 138 M HN 0.051 nan 8.290 nan 0.000 0.411 139 E N 0.513 120.716 120.200 0.005 0.000 2.085 139 E HA -0.204 4.146 4.350 0.000 0.000 0.194 139 E C 1.895 178.498 176.600 0.005 0.000 0.994 139 E CA 1.176 57.578 56.400 0.004 0.000 0.801 139 E CB -0.098 29.604 29.700 0.003 0.000 0.743 139 E HN 0.492 nan 8.360 nan 0.000 0.453 140 K N 0.237 120.641 120.400 0.006 0.000 2.280 140 K HA -0.058 4.262 4.320 0.000 0.000 0.202 140 K C 1.779 178.384 176.600 0.008 0.000 1.047 140 K CA 0.652 56.943 56.287 0.007 0.000 0.942 140 K CB 0.133 32.637 32.500 0.008 0.000 0.739 140 K HN -0.028 nan 8.250 nan 0.000 0.457 141 R N -0.543 119.962 120.500 0.008 0.000 2.317 141 R HA 0.076 4.416 4.340 0.000 0.000 0.208 141 R C 1.064 177.367 176.300 0.006 0.000 0.914 141 R CA 0.767 56.872 56.100 0.009 0.000 1.060 141 R CB 0.648 30.954 30.300 0.011 0.000 1.015 141 R HN 0.408 nan 8.270 nan 0.000 0.498 142 G N 0.237 109.041 108.800 0.005 0.000 2.157 142 G HA2 -0.196 3.764 3.960 0.000 0.000 0.239 142 G HA3 -0.196 3.764 3.960 0.000 0.000 0.239 142 G C 0.381 175.283 174.900 0.003 0.000 0.982 142 G CA 0.186 45.288 45.100 0.004 0.000 0.650 142 G HN 0.793 nan 8.290 nan 0.000 0.527 143 G N -2.277 106.524 108.800 0.002 0.000 2.357 143 G HA2 0.674 4.634 3.960 0.000 0.000 0.289 143 G HA3 0.674 4.634 3.960 0.000 0.000 0.289 143 G C 0.178 175.076 174.900 -0.003 0.000 1.302 143 G CA 1.028 46.127 45.100 -0.001 0.000 0.936 143 G HN 2.377 nan 8.290 nan 0.000 0.513 144 G N -1.742 107.054 108.800 -0.007 0.000 2.428 144 G HA2 0.751 4.711 3.960 0.000 0.000 0.304 144 G HA3 0.751 4.711 3.960 0.000 0.000 0.304 144 G C -1.191 173.699 174.900 -0.016 0.000 1.303 144 G CA 0.921 46.015 45.100 -0.009 0.000 0.825 144 G HN 1.916 nan 8.290 nan 0.000 0.484 145 S N -1.320 114.369 115.700 -0.017 0.000 2.557 145 S HA 0.702 5.172 4.470 0.000 0.000 0.291 145 S C -1.030 173.562 174.600 -0.014 0.000 1.116 145 S CA -0.489 57.697 58.200 -0.023 0.000 0.992 145 S CB 1.617 64.795 63.200 -0.037 0.000 1.028 145 S HN 1.034 nan 8.310 nan 0.000 0.484 146 V N 5.676 125.583 119.914 -0.012 0.000 2.540 146 V HA 0.621 4.741 4.120 0.000 0.000 0.302 146 V C -0.802 175.290 176.094 -0.002 0.000 1.035 146 V CA -0.808 61.489 62.300 -0.005 0.000 0.873 146 V CB 1.698 33.519 31.823 -0.004 0.000 0.992 146 V HN 0.792 nan 8.190 nan 0.000 0.428 147 L N 6.543 127.768 121.223 0.004 0.000 2.349 147 L HA 0.650 4.990 4.340 0.000 0.000 0.278 147 L C -0.843 176.036 176.870 0.016 0.000 0.996 147 L CA -0.226 54.621 54.840 0.012 0.000 0.825 147 L CB 1.594 43.663 42.059 0.017 0.000 1.243 147 L HN 0.586 nan 8.230 nan 0.000 0.412 148 I N 4.954 125.535 120.570 0.018 0.000 2.392 148 I HA 0.341 4.511 4.170 0.000 0.000 0.295 148 I C -0.171 175.963 176.117 0.030 0.000 0.985 148 I CA -0.834 60.476 61.300 0.017 0.000 1.221 148 I CB 2.108 40.113 38.000 0.008 0.000 1.366 148 I HN 0.243 nan 8.210 nan 0.000 0.467 149 V N 5.884 125.818 119.914 0.034 0.000 2.348 149 V HA 0.215 4.336 4.120 0.000 0.000 0.270 149 V C 0.363 176.489 176.094 0.052 0.000 1.037 149 V CA 0.081 62.413 62.300 0.053 0.000 0.872 149 V CB 0.899 32.760 31.823 0.063 0.000 1.002 149 V HN 0.901 nan 8.190 nan 0.000 0.464 150 S N 3.656 119.390 115.700 0.056 0.000 3.997 150 S HA 0.713 5.183 4.470 0.000 0.000 0.204 150 S C 0.231 174.889 174.600 0.097 0.000 1.001 150 S CA 0.309 58.529 58.200 0.034 0.000 1.662 150 S CB 1.376 64.572 63.200 -0.007 0.000 0.765 150 S HN 0.857 nan 8.310 nan 0.000 0.681 151 S N -1.240 114.528 115.700 0.113 0.000 2.586 151 S HA 0.298 4.768 4.470 0.000 0.000 0.277 151 S C 0.091 174.831 174.600 0.234 0.000 1.131 151 S CA -0.058 58.282 58.200 0.233 0.000 0.848 151 S CB 0.925 64.317 63.200 0.321 0.000 1.091 151 S HN 0.628 nan 8.310 nan 0.000 0.453 152 V N 4.285 124.380 119.914 0.302 0.000 2.720 152 V HA 0.064 4.184 4.120 0.000 0.000 0.256 152 V C 2.234 178.437 176.094 0.182 0.000 1.082 152 V CA 2.909 65.386 62.300 0.296 0.000 1.101 152 V CB -0.911 31.039 31.823 0.210 0.000 0.693 152 V HN 1.053 nan 8.190 nan 0.000 0.479 153 G N -0.800 108.092 108.800 0.154 0.000 2.501 153 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 153 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 153 G C 1.665 176.591 174.900 0.044 0.000 1.114 153 G CA 0.841 45.983 45.100 0.069 0.000 0.757 153 G HN 0.709 nan 8.290 nan 0.000 0.559 154 A N -0.230 122.567 122.820 -0.038 0.000 2.019 154 A HA 0.073 4.393 4.320 0.000 0.000 0.219 154 A C 2.052 179.425 177.584 -0.353 0.000 1.164 154 A CA 1.301 53.191 52.037 -0.244 0.000 0.644 154 A CB -0.355 18.396 19.000 -0.414 0.000 0.805 154 A HN 0.494 nan 8.150 nan 0.000 0.449 155 Y N -2.207 118.046 120.300 -0.079 0.000 2.396 155 Y HA 0.162 4.712 4.550 0.000 0.000 0.292 155 Y C 0.733 176.356 175.900 -0.462 0.000 1.128 155 Y CA 0.390 58.355 58.100 -0.226 0.000 1.194 155 Y CB 0.396 38.755 38.460 -0.169 0.000 1.124 155 Y HN 0.273 nan 8.280 nan 0.000 0.543 156 H N 0.456 119.571 119.070 0.075 0.000 2.991 156 H HA 0.291 4.847 4.556 -0.000 0.000 0.304 156 H C -2.732 172.518 175.328 -0.129 0.000 1.040 156 H CA -2.345 53.683 56.048 -0.033 0.000 1.410 156 H CB 1.151 30.868 29.762 -0.076 0.000 1.529 156 H HN -0.006 nan 8.280 nan 0.000 0.509 157 P HA 0.005 nan 4.420 nan 0.000 0.267 157 P C -0.055 177.252 177.300 0.011 0.000 1.205 157 P CA 0.008 63.130 63.100 0.036 0.000 0.765 157 P CB 0.283 32.032 31.700 0.082 0.000 0.828 158 F N 4.571 124.605 119.950 0.141 0.000 2.518 158 F HA 0.151 4.679 4.527 0.000 0.000 0.359 158 F C -1.138 174.705 175.800 0.071 0.000 1.118 158 F CA -1.485 56.583 58.000 0.114 0.000 1.287 158 F CB -0.541 38.531 39.000 0.119 0.000 1.132 158 F HN 0.266 nan 8.300 nan 0.000 0.587 159 P HA -0.041 nan 4.420 nan 0.000 0.268 159 P C -0.239 177.034 177.300 -0.045 0.000 1.204 159 P CA 0.175 63.329 63.100 0.091 0.000 0.768 159 P CB 0.649 32.408 31.700 0.098 0.000 0.842 160 N N 0.736 119.349 118.700 -0.146 0.000 2.909 160 N HA -0.152 4.588 4.740 0.000 0.000 0.242 160 N C 0.046 175.420 175.510 -0.227 0.000 0.975 160 N CA 0.810 53.623 53.050 -0.395 0.000 0.921 160 N CB -1.352 36.463 38.487 -1.120 0.000 1.112 160 N HN 0.525 nan 8.380 nan 0.000 0.581 161 L N -0.231 121.004 121.223 0.021 0.000 3.110 161 L HA 0.271 4.611 4.340 0.000 0.000 0.266 161 L C 2.032 179.039 176.870 0.228 0.000 1.257 161 L CA 0.244 55.171 54.840 0.146 0.000 1.038 161 L CB 0.319 42.496 42.059 0.197 0.000 1.395 161 L HN 0.128 nan 8.230 nan 0.000 0.566 162 G N 1.877 110.785 108.800 0.180 0.000 2.514 162 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 162 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 162 G C -0.728 174.220 174.900 0.081 0.000 1.198 162 G CA 0.937 46.128 45.100 0.152 0.000 0.780 162 G HN 0.289 nan 8.290 nan 0.000 0.565 163 P HA -0.135 nan 4.420 nan 0.000 0.215 163 P C 1.510 178.699 177.300 -0.185 0.000 1.153 163 P CA 1.075 63.823 63.100 -0.588 0.000 0.853 163 P CB -0.157 30.864 31.700 -1.132 0.000 0.788 164 Y N 0.916 121.151 120.300 -0.108 0.000 2.128 164 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 164 Y C 1.987 177.930 175.900 0.071 0.000 1.154 164 Y CA 1.715 59.824 58.100 0.014 0.000 1.149 164 Y CB -0.966 37.526 38.460 0.053 0.000 0.976 164 Y HN -0.130 nan 8.280 nan 0.000 0.505 165 N N 0.129 118.944 118.700 0.192 0.000 2.104 165 N HA -0.191 4.549 4.740 0.000 0.000 0.190 165 N C 1.976 177.491 175.510 0.009 0.000 1.024 165 N CA 1.840 54.955 53.050 0.110 0.000 0.853 165 N CB -0.740 37.865 38.487 0.198 0.000 1.008 165 N HN 0.342 nan 8.380 nan 0.000 0.424 166 V N 1.648 121.608 119.914 0.077 0.000 2.343 166 V HA -0.226 3.894 4.120 0.000 0.000 0.247 166 V C 2.600 178.730 176.094 0.059 0.000 1.051 166 V CA 2.000 64.368 62.300 0.114 0.000 1.036 166 V CB -0.884 31.124 31.823 0.308 0.000 0.654 166 V HN 0.464 nan 8.190 nan 0.000 0.451 167 S N -0.176 115.540 115.700 0.026 0.000 2.382 167 S HA -0.224 4.246 4.470 0.000 0.000 0.228 167 S C 1.981 176.521 174.600 -0.099 0.000 1.027 167 S CA 1.080 59.269 58.200 -0.017 0.000 0.991 167 S CB -0.339 62.847 63.200 -0.023 0.000 0.823 167 S HN 0.467 nan 8.310 nan 0.000 0.469 168 K N 1.246 121.531 120.400 -0.193 0.000 2.097 168 K HA 0.047 4.367 4.320 0.000 0.000 0.205 168 K C 2.350 178.858 176.600 -0.153 0.000 1.050 168 K CA 1.579 57.749 56.287 -0.195 0.000 0.938 168 K CB -1.439 30.908 32.500 -0.255 0.000 0.718 168 K HN 0.534 nan 8.250 nan 0.000 0.442 169 T N 1.564 116.036 114.554 -0.137 0.000 2.746 169 T HA -0.103 4.247 4.350 0.000 0.000 0.267 169 T C 1.995 176.631 174.700 -0.107 0.000 1.039 169 T CA 1.431 63.437 62.100 -0.156 0.000 1.142 169 T CB -0.256 68.542 68.868 -0.116 0.000 0.866 169 T HN 0.302 nan 8.240 nan 0.000 0.444 170 A N 1.460 124.243 122.820 -0.062 0.000 1.948 170 A HA -0.048 4.272 4.320 0.000 0.000 0.220 170 A C 2.282 179.838 177.584 -0.047 0.000 1.177 170 A CA 1.279 53.292 52.037 -0.040 0.000 0.636 170 A CB -0.932 18.062 19.000 -0.010 0.000 0.815 170 A HN 0.502 nan 8.150 nan 0.000 0.449 171 L N -0.646 120.541 121.223 -0.059 0.000 2.191 171 L HA -0.169 4.171 4.340 0.000 0.000 0.212 171 L C 2.456 179.295 176.870 -0.051 0.000 1.103 171 L CA 0.730 55.540 54.840 -0.050 0.000 0.769 171 L CB -0.551 41.478 42.059 -0.049 0.000 0.908 171 L HN 0.408 nan 8.230 nan 0.000 0.438 172 L N -0.445 120.728 121.223 -0.083 0.000 2.012 172 L HA -0.156 4.184 4.340 0.000 0.000 0.210 172 L C 2.701 179.547 176.870 -0.041 0.000 1.073 172 L CA 1.574 56.370 54.840 -0.073 0.000 0.748 172 L CB -1.292 40.680 42.059 -0.144 0.000 0.891 172 L HN 0.314 nan 8.230 nan 0.000 0.431 173 G N 0.090 108.863 108.800 -0.045 0.000 2.418 173 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 173 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 173 G C 1.593 176.480 174.900 -0.022 0.000 1.158 173 G CA 0.639 45.722 45.100 -0.029 0.000 0.771 173 G HN 0.199 nan 8.290 nan 0.000 0.545 174 L N 1.056 122.265 121.223 -0.024 0.000 2.046 174 L HA -0.017 4.323 4.340 0.000 0.000 0.208 174 L C 2.927 179.788 176.870 -0.014 0.000 1.077 174 L CA 2.518 57.347 54.840 -0.018 0.000 0.747 174 L CB -0.977 41.071 42.059 -0.019 0.000 0.896 174 L HN 0.186 nan 8.230 nan 0.000 0.432 175 T N -0.252 114.295 114.554 -0.013 0.000 2.652 175 T HA -0.179 4.171 4.350 0.000 0.000 0.267 175 T C 1.915 176.611 174.700 -0.007 0.000 1.039 175 T CA 1.551 63.647 62.100 -0.006 0.000 1.153 175 T CB -0.171 68.698 68.868 0.001 0.000 0.863 175 T HN 0.233 nan 8.240 nan 0.000 0.428 176 K N 1.434 121.830 120.400 -0.007 0.000 2.026 176 K HA -0.004 4.316 4.320 0.000 0.000 0.208 176 K C 2.197 178.791 176.600 -0.011 0.000 1.048 176 K CA 1.001 57.283 56.287 -0.008 0.000 0.929 176 K CB -0.599 31.898 32.500 -0.005 0.000 0.713 176 K HN 0.399 nan 8.250 nan 0.000 0.439 177 N N 0.907 119.600 118.700 -0.012 0.000 2.142 177 N HA -0.078 4.662 4.740 0.000 0.000 0.186 177 N C 2.069 177.572 175.510 -0.012 0.000 1.023 177 N CA 0.812 53.855 53.050 -0.012 0.000 0.852 177 N CB -0.081 38.398 38.487 -0.012 0.000 0.998 177 N HN 0.114 nan 8.380 nan 0.000 0.424 178 L N 1.021 122.237 121.223 -0.012 0.000 2.083 178 L HA -0.107 4.233 4.340 0.000 0.000 0.209 178 L C 2.569 179.432 176.870 -0.013 0.000 1.083 178 L CA 0.867 55.701 54.840 -0.011 0.000 0.752 178 L CB -0.436 41.616 42.059 -0.010 0.000 0.899 178 L HN 0.114 nan 8.230 nan 0.000 0.433 179 A N -0.413 122.398 122.820 -0.015 0.000 1.902 179 A HA -0.139 4.181 4.320 0.000 0.000 0.217 179 A C 2.332 179.903 177.584 -0.022 0.000 1.181 179 A CA 1.714 53.739 52.037 -0.020 0.000 0.623 179 A CB -0.736 18.250 19.000 -0.023 0.000 0.818 179 A HN 0.189 nan 8.150 nan 0.000 0.443 180 V N 0.148 120.050 119.914 -0.019 0.000 2.307 180 V HA -0.220 3.900 4.120 0.000 0.000 0.245 180 V C 2.318 178.403 176.094 -0.014 0.000 1.045 180 V CA 2.181 64.470 62.300 -0.018 0.000 1.024 180 V CB -0.723 31.090 31.823 -0.015 0.000 0.651 180 V HN 0.631 nan 8.190 nan 0.000 0.449 181 E N -0.263 119.930 120.200 -0.012 0.000 2.299 181 E HA 0.014 4.364 4.350 0.000 0.000 0.193 181 E C 1.879 178.474 176.600 -0.008 0.000 0.998 181 E CA 0.627 57.022 56.400 -0.009 0.000 0.851 181 E CB 0.073 29.768 29.700 -0.009 0.000 0.795 181 E HN 0.511 nan 8.360 nan 0.000 0.492 182 L N 0.047 121.264 121.223 -0.010 0.000 2.607 182 L HA 0.218 4.558 4.340 0.000 0.000 0.228 182 L C 2.274 179.139 176.870 -0.009 0.000 1.123 182 L CA -0.092 54.743 54.840 -0.008 0.000 0.890 182 L CB -0.027 42.027 42.059 -0.009 0.000 1.103 182 L HN 0.055 nan 8.230 nan 0.000 0.468 183 A N 1.506 124.319 122.820 -0.011 0.000 1.908 183 A HA -0.123 4.197 4.320 0.000 0.000 0.218 183 A C -0.085 177.497 177.584 -0.004 0.000 1.181 183 A CA 1.584 53.614 52.037 -0.011 0.000 0.627 183 A CB -1.584 17.406 19.000 -0.016 0.000 0.818 183 A HN 0.275 nan 8.150 nan 0.000 0.445 184 P HA -0.106 nan 4.420 nan 0.000 0.222 184 P C 1.037 178.338 177.300 0.002 0.000 1.147 184 P CA 0.959 64.060 63.100 0.001 0.000 0.790 184 P CB -0.065 31.635 31.700 0.000 0.000 0.780 185 R N -1.446 119.054 120.500 -0.000 0.000 2.320 185 R HA 0.104 4.444 4.340 0.000 0.000 0.211 185 R C 0.305 176.606 176.300 0.001 0.000 0.931 185 R CA 0.013 56.114 56.100 0.000 0.000 1.071 185 R CB -0.751 29.549 30.300 -0.001 0.000 1.025 185 R HN 0.030 nan 8.270 nan 0.000 0.495 186 N N 0.736 119.437 118.700 0.001 0.000 2.735 186 N HA -0.188 4.552 4.740 0.000 0.000 0.248 186 N C -1.220 174.288 175.510 -0.003 0.000 1.083 186 N CA 0.612 53.663 53.050 0.002 0.000 0.703 186 N CB -0.968 37.522 38.487 0.005 0.000 1.005 186 N HN 0.254 nan 8.380 nan 0.000 0.550 187 I N 1.043 121.609 120.570 -0.006 0.000 2.339 187 I HA 0.278 4.448 4.170 0.000 0.000 0.290 187 I C 0.693 176.801 176.117 -0.015 0.000 0.994 187 I CA -0.657 60.637 61.300 -0.009 0.000 1.191 187 I CB 1.233 39.228 38.000 -0.007 0.000 1.343 187 I HN -0.019 nan 8.210 nan 0.000 0.458 188 R N 4.935 125.424 120.500 -0.019 0.000 2.459 188 R HA 0.698 5.038 4.340 0.000 0.000 0.281 188 R C -1.093 175.194 176.300 -0.021 0.000 1.050 188 R CA -0.694 55.391 56.100 -0.026 0.000 1.055 188 R CB 1.820 32.100 30.300 -0.034 0.000 1.045 188 R HN 0.327 nan 8.270 nan 0.000 0.495 189 V N 3.190 123.092 119.914 -0.020 0.000 2.569 189 V HA 0.366 4.486 4.120 0.000 0.000 0.301 189 V C -0.553 175.536 176.094 -0.007 0.000 1.044 189 V CA -0.937 61.356 62.300 -0.012 0.000 0.874 189 V CB 1.653 33.470 31.823 -0.010 0.000 1.002 189 V HN 0.805 nan 8.190 nan 0.000 0.424 190 N N 1.626 120.327 118.700 0.002 0.000 2.761 190 N HA 0.688 5.428 4.740 0.000 0.000 0.283 190 N C -1.512 174.013 175.510 0.025 0.000 1.377 190 N CA -0.360 52.700 53.050 0.015 0.000 0.791 190 N CB 2.418 40.917 38.487 0.020 0.000 1.540 190 N HN 0.701 nan 8.380 nan 0.000 0.539 191 C N 0.990 120.315 119.300 0.041 0.000 2.783 191 C HA 0.641 5.101 4.460 0.000 0.000 0.312 191 C C -1.288 173.744 174.990 0.070 0.000 1.182 191 C CA -0.684 58.364 59.018 0.049 0.000 1.432 191 C CB 0.441 28.209 27.740 0.047 0.000 1.933 191 C HN 0.657 nan 8.230 nan 0.000 0.473 192 L N 5.571 126.837 121.223 0.072 0.000 2.296 192 L HA 0.810 5.150 4.340 0.000 0.000 0.286 192 L C 0.015 176.948 176.870 0.105 0.000 1.023 192 L CA 0.021 54.913 54.840 0.086 0.000 0.812 192 L CB 1.394 43.499 42.059 0.077 0.000 1.223 192 L HN 0.886 nan 8.230 nan 0.000 0.421 193 A N 6.771 129.670 122.820 0.132 0.000 2.508 193 A HA 0.745 5.065 4.320 0.000 0.000 0.336 193 A C -2.651 175.036 177.584 0.172 0.000 1.360 193 A CA -1.408 50.732 52.037 0.171 0.000 0.841 193 A CB -0.214 18.935 19.000 0.248 0.000 1.136 193 A HN 0.597 nan 8.150 nan 0.000 0.489 194 P HA 0.307 nan 4.420 nan 0.000 0.275 194 P C 0.921 178.352 177.300 0.217 0.000 1.228 194 P CA 0.213 63.411 63.100 0.163 0.000 0.786 194 P CB 1.261 33.052 31.700 0.152 0.000 0.927 195 G N 1.911 110.819 108.800 0.181 0.000 2.873 195 G HA2 0.197 4.157 3.960 0.000 0.000 0.170 195 G HA3 0.197 4.157 3.960 0.000 0.000 0.170 195 G C -0.556 174.503 174.900 0.264 0.000 1.608 195 G CA -0.577 44.657 45.100 0.223 0.000 1.084 195 G HN 0.499 nan 8.290 nan 0.000 0.563 196 L N 1.459 122.809 121.223 0.211 0.000 2.312 196 L HA 0.296 4.636 4.340 0.000 0.000 0.287 196 L C -0.805 176.073 176.870 0.014 0.000 1.091 196 L CA -0.442 54.491 54.840 0.156 0.000 0.846 196 L CB 0.033 42.194 42.059 0.170 0.000 1.219 196 L HN 0.124 nan 8.230 nan 0.000 0.439 197 I N 4.534 125.103 120.570 -0.001 0.000 2.412 197 I HA 0.255 4.425 4.170 0.000 0.000 0.296 197 I C 0.345 176.355 176.117 -0.178 0.000 0.987 197 I CA -0.758 60.499 61.300 -0.072 0.000 1.180 197 I CB 1.628 39.635 38.000 0.012 0.000 1.340 197 I HN 0.445 nan 8.210 nan 0.000 0.455 198 K N 4.858 125.030 120.400 -0.381 0.000 2.336 198 K HA 0.286 4.607 4.320 0.000 0.000 0.290 198 K C 0.133 176.681 176.600 -0.087 0.000 1.067 198 K CA 0.024 55.920 56.287 -0.653 0.000 0.962 198 K CB 0.303 32.243 32.500 -0.934 0.000 1.008 198 K HN 0.840 nan 8.250 nan 0.000 0.467 199 T N -1.138 113.573 114.554 0.262 0.000 2.787 199 T HA 0.212 4.563 4.350 0.000 0.000 0.297 199 T C 0.694 175.624 174.700 0.384 0.000 1.221 199 T CA -0.979 61.291 62.100 0.283 0.000 1.006 199 T CB 1.044 70.036 68.868 0.206 0.000 1.328 199 T HN 0.216 nan 8.240 nan 0.000 0.509 200 N N -0.161 118.681 118.700 0.237 0.000 2.166 200 N HA -0.000 4.740 4.740 0.000 0.000 0.186 200 N C 1.193 176.800 175.510 0.161 0.000 1.019 200 N CA 0.819 53.960 53.050 0.152 0.000 0.856 200 N CB -0.691 37.854 38.487 0.096 0.000 0.993 200 N HN 0.551 nan 8.380 nan 0.000 0.426 201 F N 1.636 121.592 119.950 0.010 0.000 2.171 201 F HA -0.097 4.430 4.527 0.000 0.000 0.300 201 F C 2.173 177.926 175.800 -0.080 0.000 1.090 201 F CA 1.198 59.170 58.000 -0.046 0.000 1.293 201 F CB -0.560 38.422 39.000 -0.030 0.000 1.013 201 F HN 0.061 nan 8.300 nan 0.000 0.486 202 S N -1.321 114.417 115.700 0.065 0.000 2.577 202 S HA 0.017 4.487 4.470 0.000 0.000 0.219 202 S C 1.699 176.258 174.600 -0.069 0.000 0.962 202 S CA 0.068 58.258 58.200 -0.017 0.000 0.921 202 S CB -0.310 63.000 63.200 0.183 0.000 0.789 202 S HN 0.522 nan 8.310 nan 0.000 0.497 203 Q N 0.857 120.511 119.800 -0.243 0.000 2.152 203 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 203 Q C 1.953 177.450 176.000 -0.839 0.000 0.985 203 Q CA 1.840 57.154 55.803 -0.816 0.000 0.863 203 Q CB -0.390 28.047 28.738 -0.501 0.000 0.904 203 Q HN 0.510 nan 8.270 nan 0.000 0.422 204 V N 0.281 119.884 119.914 -0.519 0.000 2.759 204 V HA -0.189 3.931 4.120 0.000 0.000 0.256 204 V C 1.766 177.685 176.094 -0.292 0.000 1.080 204 V CA 1.256 63.297 62.300 -0.433 0.000 1.101 204 V CB -0.164 31.341 31.823 -0.530 0.000 0.698 204 V HN 0.386 nan 8.190 nan 0.000 0.477 205 L N -0.259 120.829 121.223 -0.226 0.000 2.240 205 L HA -0.014 4.326 4.340 0.000 0.000 0.211 205 L C 2.014 178.952 176.870 0.113 0.000 1.106 205 L CA 1.289 56.133 54.840 0.007 0.000 0.793 205 L CB -0.432 41.672 42.059 0.076 0.000 0.927 205 L HN 0.676 nan 8.230 nan 0.000 0.446 206 W N -0.810 120.484 121.300 -0.010 0.000 2.518 206 W HA 0.238 4.898 4.660 0.000 0.000 0.352 206 W C 1.520 178.039 176.519 -0.001 0.000 0.952 206 W CA -0.346 57.005 57.345 0.009 0.000 1.624 206 W CB -0.813 28.651 29.460 0.007 0.000 1.135 206 W HN 0.151 nan 8.180 nan 0.000 0.540 207 M N 1.147 120.516 119.600 -0.385 0.000 2.126 207 M HA 0.036 4.516 4.480 0.000 0.000 0.259 207 M C 0.371 176.602 176.300 -0.115 0.000 1.073 207 M CA 1.785 56.844 55.300 -0.401 0.000 1.103 207 M CB -0.985 31.369 32.600 -0.410 0.000 1.284 207 M HN -0.331 nan 8.290 nan 0.000 0.420 208 D N 1.022 121.380 120.400 -0.071 0.000 2.264 208 D HA 0.136 4.776 4.640 0.000 0.000 0.249 208 D C 0.689 177.012 176.300 0.039 0.000 1.070 208 D CA -0.144 53.846 54.000 -0.018 0.000 0.912 208 D CB 1.303 42.086 40.800 -0.029 0.000 1.193 208 D HN 0.264 nan 8.370 nan 0.000 0.427 209 K N 1.267 121.695 120.400 0.047 0.000 2.103 209 K HA -0.156 4.164 4.320 0.000 0.000 0.207 209 K C 1.657 178.302 176.600 0.074 0.000 1.048 209 K CA 0.815 57.143 56.287 0.069 0.000 0.930 209 K CB -0.017 32.514 32.500 0.052 0.000 0.716 209 K HN 0.421 nan 8.250 nan 0.000 0.444 210 A N 1.234 124.089 122.820 0.058 0.000 1.898 210 A HA -0.169 4.151 4.320 0.000 0.000 0.216 210 A C 2.158 179.806 177.584 0.107 0.000 1.181 210 A CA 1.387 53.464 52.037 0.066 0.000 0.620 210 A CB -0.396 18.624 19.000 0.033 0.000 0.819 210 A HN 0.228 nan 8.150 nan 0.000 0.442 211 R N -0.265 120.294 120.500 0.099 0.000 2.115 211 R HA -0.099 4.242 4.340 0.000 0.000 0.226 211 R C 2.237 178.666 176.300 0.214 0.000 1.100 211 R CA 1.621 57.814 56.100 0.154 0.000 0.980 211 R CB -0.186 30.171 30.300 0.096 0.000 0.875 211 R HN 0.576 nan 8.270 nan 0.000 0.445 212 K N 0.224 120.731 120.400 0.177 0.000 2.057 212 K HA -0.178 4.142 4.320 0.000 0.000 0.206 212 K C 1.683 178.370 176.600 0.145 0.000 1.050 212 K CA 1.674 58.076 56.287 0.192 0.000 0.935 212 K CB 0.073 32.691 32.500 0.198 0.000 0.715 212 K HN -0.027 nan 8.250 nan 0.000 0.439 213 E N -0.178 120.100 120.200 0.131 0.000 2.106 213 E HA -0.169 4.181 4.350 0.000 0.000 0.192 213 E C 1.625 178.294 176.600 0.114 0.000 0.984 213 E CA 0.934 57.394 56.400 0.101 0.000 0.806 213 E CB -0.339 29.414 29.700 0.089 0.000 0.750 213 E HN 0.438 nan 8.360 nan 0.000 0.458 214 Y N -0.190 120.140 120.300 0.050 0.000 2.242 214 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 214 Y C 1.802 177.737 175.900 0.058 0.000 1.137 214 Y CA 1.403 59.532 58.100 0.047 0.000 1.181 214 Y CB -0.010 38.478 38.460 0.046 0.000 0.989 214 Y HN 0.003 nan 8.280 nan 0.000 0.527 215 M N 0.267 119.870 119.600 0.006 0.000 2.200 215 M HA -0.120 4.360 4.480 0.000 0.000 0.265 215 M C 1.961 178.217 176.300 -0.074 0.000 1.066 215 M CA 1.528 56.801 55.300 -0.046 0.000 1.127 215 M CB -0.849 31.835 32.600 0.141 0.000 1.379 215 M HN 0.207 nan 8.290 nan 0.000 0.420 216 K N -0.031 120.354 120.400 -0.024 0.000 2.097 216 K HA -0.133 4.187 4.320 0.000 0.000 0.205 216 K C 1.956 178.514 176.600 -0.070 0.000 1.050 216 K CA 1.121 57.390 56.287 -0.029 0.000 0.938 216 K CB -0.021 32.478 32.500 -0.001 0.000 0.718 216 K HN 0.417 nan 8.250 nan 0.000 0.442 217 E N 0.173 120.314 120.200 -0.098 0.000 2.046 217 E HA -0.145 4.205 4.350 0.000 0.000 0.190 217 E C 2.110 178.607 176.600 -0.172 0.000 0.982 217 E CA 1.112 57.445 56.400 -0.111 0.000 0.800 217 E CB -0.009 29.641 29.700 -0.083 0.000 0.756 217 E HN 0.153 nan 8.360 nan 0.000 0.449 218 S N 0.548 116.060 115.700 -0.313 0.000 2.383 218 S HA -0.067 4.403 4.470 0.000 0.000 0.227 218 S C 1.891 176.372 174.600 -0.198 0.000 1.026 218 S CA 0.722 58.724 58.200 -0.329 0.000 0.981 218 S CB -0.020 62.820 63.200 -0.600 0.000 0.818 218 S HN 0.156 nan 8.310 nan 0.000 0.472 219 L N 0.217 121.345 121.223 -0.158 0.000 2.509 219 L HA 0.365 4.705 4.340 0.000 0.000 0.222 219 L C 1.243 178.053 176.870 -0.100 0.000 1.123 219 L CA 0.156 54.928 54.840 -0.113 0.000 0.856 219 L CB -0.200 41.827 42.059 -0.053 0.000 0.985 219 L HN 0.287 nan 8.230 nan 0.000 0.456 220 R N 1.429 121.873 120.500 -0.092 0.000 3.261 220 R HA -0.169 4.171 4.340 0.000 0.000 0.257 220 R C -0.600 175.667 176.300 -0.055 0.000 1.014 220 R CA 0.384 56.440 56.100 -0.072 0.000 0.681 220 R CB -1.579 28.674 30.300 -0.078 0.000 1.155 220 R HN 0.544 nan 8.270 nan 0.000 0.424 221 I N -3.212 117.331 120.570 -0.045 0.000 2.740 221 I HA 0.447 4.617 4.170 0.000 0.000 0.303 221 I C 0.914 177.015 176.117 -0.027 0.000 1.044 221 I CA -1.251 60.029 61.300 -0.033 0.000 1.064 221 I CB 2.039 40.024 38.000 -0.024 0.000 1.249 221 I HN -0.014 nan 8.210 nan 0.000 0.433 222 R N 2.064 122.549 120.500 -0.025 0.000 2.173 222 R HA 0.176 4.516 4.340 0.000 0.000 0.208 222 R C 0.174 176.461 176.300 -0.022 0.000 1.035 222 R CA 0.600 56.687 56.100 -0.021 0.000 1.004 222 R CB 0.098 30.386 30.300 -0.021 0.000 0.917 222 R HN 0.713 nan 8.270 nan 0.000 0.462 223 R N -0.324 120.159 120.500 -0.028 0.000 2.734 223 R HA 0.338 4.678 4.340 0.000 0.000 0.271 223 R C -1.149 175.120 176.300 -0.052 0.000 1.021 223 R CA -0.859 55.218 56.100 -0.039 0.000 0.893 223 R CB 0.880 31.154 30.300 -0.043 0.000 1.244 223 R HN -0.156 nan 8.270 nan 0.000 0.464 224 L N 1.180 122.352 121.223 -0.085 0.000 2.436 224 L HA 0.416 4.756 4.340 0.000 0.000 0.265 224 L C 1.088 177.881 176.870 -0.128 0.000 1.168 224 L CA -0.247 54.516 54.840 -0.130 0.000 0.815 224 L CB 0.633 42.538 42.059 -0.257 0.000 1.109 224 L HN 0.905 nan 8.230 nan 0.000 0.462 225 G N 1.030 109.762 108.800 -0.113 0.000 2.572 225 G HA2 0.235 4.195 3.960 0.000 0.000 0.261 225 G HA3 0.235 4.195 3.960 0.000 0.000 0.261 225 G C -0.476 174.348 174.900 -0.128 0.000 1.197 225 G CA -0.604 44.443 45.100 -0.088 0.000 0.870 225 G HN 0.662 nan 8.290 nan 0.000 0.548 226 N N 0.397 119.045 118.700 -0.086 0.000 2.362 226 N HA 0.305 5.045 4.740 0.000 0.000 0.299 226 N C -1.897 173.590 175.510 -0.039 0.000 1.170 226 N CA -1.522 51.480 53.050 -0.081 0.000 0.825 226 N CB 2.300 40.747 38.487 -0.066 0.000 1.299 226 N HN 0.031 nan 8.380 nan 0.000 0.502 227 P HA -0.171 nan 4.420 nan 0.000 0.216 227 P C 1.011 178.314 177.300 0.005 0.000 1.153 227 P CA 1.349 64.450 63.100 0.002 0.000 0.858 227 P CB 0.461 32.167 31.700 0.009 0.000 0.789 228 E N -0.604 119.595 120.200 -0.002 0.000 2.268 228 E HA -0.181 4.169 4.350 0.000 0.000 0.195 228 E C 1.120 177.721 176.600 0.003 0.000 0.995 228 E CA 0.647 57.048 56.400 0.001 0.000 0.836 228 E CB -0.359 29.340 29.700 -0.003 0.000 0.763 228 E HN 0.179 nan 8.360 nan 0.000 0.491 229 D N -0.337 120.061 120.400 -0.002 0.000 2.309 229 D HA -0.119 4.521 4.640 0.000 0.000 0.212 229 D C 1.306 177.615 176.300 0.014 0.000 0.968 229 D CA 0.646 54.646 54.000 -0.000 0.000 0.882 229 D CB -0.012 40.783 40.800 -0.007 0.000 0.918 229 D HN 0.312 nan 8.370 nan 0.000 0.503 230 C N 0.130 119.443 119.300 0.022 0.000 2.735 230 C HA 0.333 4.793 4.460 0.000 0.000 0.271 230 C C 2.606 177.620 174.990 0.039 0.000 1.281 230 C CA -0.021 59.019 59.018 0.036 0.000 1.719 230 C CB -0.424 27.343 27.740 0.044 0.000 2.024 230 C HN 0.312 nan 8.230 nan 0.000 0.566 231 A N 1.271 124.109 122.820 0.031 0.000 1.897 231 A HA 0.181 4.501 4.320 0.000 0.000 0.215 231 A C 2.346 179.955 177.584 0.043 0.000 1.181 231 A CA 1.816 53.872 52.037 0.033 0.000 0.620 231 A CB -1.082 17.932 19.000 0.022 0.000 0.821 231 A HN 0.486 nan 8.150 nan 0.000 0.443 232 G N 0.096 108.920 108.800 0.041 0.000 2.418 232 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 232 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 232 G C 1.476 176.433 174.900 0.095 0.000 1.158 232 G CA 1.260 46.392 45.100 0.053 0.000 0.771 232 G HN 0.459 nan 8.290 nan 0.000 0.545 233 I N 0.657 121.278 120.570 0.085 0.000 2.315 233 I HA -0.069 4.101 4.170 0.000 0.000 0.248 233 I C 2.701 178.915 176.117 0.162 0.000 1.117 233 I CA 0.806 62.186 61.300 0.133 0.000 1.404 233 I CB -0.134 37.920 38.000 0.090 0.000 1.071 233 I HN 0.042 nan 8.210 nan 0.000 0.419 234 V N -0.278 119.697 119.914 0.101 0.000 2.295 234 V HA -0.267 3.853 4.120 0.000 0.000 0.246 234 V C 2.671 178.804 176.094 0.066 0.000 1.049 234 V CA 2.044 64.389 62.300 0.075 0.000 1.024 234 V CB -1.048 30.806 31.823 0.052 0.000 0.648 234 V HN 0.582 nan 8.190 nan 0.000 0.447 235 S N -0.500 115.244 115.700 0.073 0.000 2.368 235 S HA -0.235 4.235 4.470 0.000 0.000 0.225 235 S C 1.936 176.576 174.600 0.067 0.000 1.030 235 S CA 2.004 60.237 58.200 0.056 0.000 0.999 235 S CB -0.473 62.760 63.200 0.055 0.000 0.844 235 S HN 0.573 nan 8.310 nan 0.000 0.459 236 F N 2.067 122.020 119.950 0.005 0.000 2.075 236 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 236 F C 1.803 177.610 175.800 0.011 0.000 1.113 236 F CA 1.593 59.597 58.000 0.007 0.000 1.218 236 F CB -0.525 38.480 39.000 0.009 0.000 0.984 236 F HN 0.190 nan 8.300 nan 0.000 0.472 237 L N -0.623 120.536 121.223 -0.105 0.000 2.265 237 L HA -0.250 4.090 4.340 0.000 0.000 0.215 237 L C 2.157 178.914 176.870 -0.189 0.000 1.117 237 L CA 0.792 55.520 54.840 -0.187 0.000 0.782 237 L CB -0.796 41.271 42.059 0.012 0.000 0.914 237 L HN 0.293 nan 8.230 nan 0.000 0.441 238 C N -0.763 118.460 119.300 -0.128 0.000 2.626 238 C HA 0.081 4.541 4.460 0.000 0.000 0.266 238 C C 1.722 176.641 174.990 -0.117 0.000 1.317 238 C CA -0.290 58.673 59.018 -0.092 0.000 1.716 238 C CB -1.184 26.530 27.740 -0.043 0.000 1.819 238 C HN 0.530 nan 8.230 nan 0.000 0.578 239 S N 0.349 115.934 115.700 -0.192 0.000 2.672 239 S HA 0.308 4.778 4.470 0.000 0.000 0.276 239 S C 0.728 175.216 174.600 -0.186 0.000 1.207 239 S CA -0.178 57.919 58.200 -0.171 0.000 1.002 239 S CB 0.881 63.982 63.200 -0.165 0.000 0.998 239 S HN 0.260 nan 8.310 nan 0.000 0.542 240 E N 0.595 120.727 120.200 -0.112 0.000 2.338 240 E HA -0.090 4.260 4.350 0.000 0.000 0.197 240 E C 0.928 177.475 176.600 -0.088 0.000 1.007 240 E CA 0.678 57.029 56.400 -0.083 0.000 0.849 240 E CB -0.370 29.304 29.700 -0.042 0.000 0.774 240 E HN 0.814 nan 8.360 nan 0.000 0.506 241 D N 0.129 120.459 120.400 -0.117 0.000 2.350 241 D HA -0.063 4.577 4.640 0.000 0.000 0.216 241 D C 0.855 177.069 176.300 -0.143 0.000 0.968 241 D CA 0.713 54.673 54.000 -0.066 0.000 0.894 241 D CB 0.122 40.944 40.800 0.037 0.000 0.909 241 D HN 0.086 nan 8.370 nan 0.000 0.520 242 A N -0.429 122.172 122.820 -0.366 0.000 2.577 242 A HA 0.205 4.525 4.320 0.000 0.000 0.280 242 A C 1.811 179.331 177.584 -0.106 0.000 1.331 242 A CA 0.396 52.224 52.037 -0.347 0.000 0.935 242 A CB -0.418 18.157 19.000 -0.708 0.000 1.082 242 A HN 0.162 nan 8.150 nan 0.000 0.525 243 S N -1.408 114.272 115.700 -0.032 0.000 2.469 243 S HA -0.145 4.325 4.470 0.000 0.000 0.238 243 S C 1.158 175.831 174.600 0.122 0.000 0.998 243 S CA 1.092 59.307 58.200 0.026 0.000 0.957 243 S CB -0.510 62.709 63.200 0.033 0.000 0.764 243 S HN 0.558 nan 8.310 nan 0.000 0.514 244 Y N 1.546 121.839 120.300 -0.013 0.000 2.571 244 Y HA 0.539 5.089 4.550 -0.000 0.000 0.275 244 Y C -0.124 175.785 175.900 0.014 0.000 1.179 244 Y CA -1.676 56.427 58.100 0.005 0.000 1.242 244 Y CB 0.090 38.560 38.460 0.017 0.000 1.126 244 Y HN 0.227 nan 8.280 nan 0.000 0.524 245 I N 0.662 121.238 120.570 0.010 0.000 2.382 245 I HA 0.311 4.481 4.170 0.000 0.000 0.285 245 I C -0.092 175.995 176.117 -0.049 0.000 1.007 245 I CA -0.352 60.936 61.300 -0.020 0.000 1.142 245 I CB 1.552 39.581 38.000 0.049 0.000 1.289 245 I HN -0.114 nan 8.210 nan 0.000 0.453 246 T N 3.291 117.800 114.554 -0.076 0.000 2.894 246 T HA 0.567 4.917 4.350 0.000 0.000 0.309 246 T C 0.465 175.136 174.700 -0.048 0.000 1.208 246 T CA 0.354 62.419 62.100 -0.058 0.000 1.016 246 T CB 1.626 70.453 68.868 -0.068 0.000 1.192 246 T HN 0.940 nan 8.240 nan 0.000 0.491 247 G N 2.236 111.020 108.800 -0.026 0.000 2.160 247 G HA2 -0.175 3.785 3.960 0.000 0.000 0.251 247 G HA3 -0.175 3.785 3.960 0.000 0.000 0.251 247 G C -0.173 174.728 174.900 0.002 0.000 1.008 247 G CA 0.731 45.822 45.100 -0.015 0.000 0.724 247 G HN 0.813 nan 8.290 nan 0.000 0.514 248 E N 0.316 120.523 120.200 0.012 0.000 2.179 248 E HA 0.698 5.048 4.350 0.000 0.000 0.275 248 E C 0.003 176.635 176.600 0.054 0.000 0.945 248 E CA -0.303 56.117 56.400 0.033 0.000 0.792 248 E CB 1.044 30.765 29.700 0.034 0.000 1.125 248 E HN 0.063 nan 8.360 nan 0.000 0.397 249 T N 3.069 117.669 114.554 0.077 0.000 2.794 249 T HA 0.472 4.822 4.350 0.000 0.000 0.280 249 T C -0.860 173.898 174.700 0.097 0.000 0.987 249 T CA -0.595 61.569 62.100 0.106 0.000 0.993 249 T CB 0.931 69.904 68.868 0.176 0.000 0.939 249 T HN 0.237 nan 8.240 nan 0.000 0.449 250 V N 4.278 124.248 119.914 0.092 0.000 2.384 250 V HA 0.350 4.470 4.120 0.000 0.000 0.287 250 V C 0.143 176.288 176.094 0.085 0.000 1.020 250 V CA -0.842 61.503 62.300 0.075 0.000 0.850 250 V CB 1.616 33.483 31.823 0.073 0.000 0.987 250 V HN 0.682 nan 8.190 nan 0.000 0.436 251 V N 5.773 125.725 119.914 0.064 0.000 2.498 251 V HA 0.279 4.399 4.120 0.000 0.000 0.279 251 V C 0.138 176.263 176.094 0.052 0.000 1.048 251 V CA -0.224 62.120 62.300 0.072 0.000 0.967 251 V CB 1.717 33.558 31.823 0.030 0.000 0.988 251 V HN 0.628 nan 8.190 nan 0.000 0.473 252 V N 4.720 124.675 119.914 0.068 0.000 2.276 252 V HA 0.549 4.669 4.120 0.000 0.000 0.268 252 V C 0.881 177.007 176.094 0.053 0.000 1.032 252 V CA 0.310 62.640 62.300 0.049 0.000 0.810 252 V CB 0.870 32.724 31.823 0.052 0.000 1.060 252 V HN 1.018 nan 8.190 nan 0.000 0.446 253 G N 1.243 110.064 108.800 0.036 0.000 3.815 253 G HA2 0.450 4.410 3.960 0.000 0.000 0.265 253 G HA3 0.450 4.410 3.960 0.000 0.000 0.265 253 G C 1.037 175.944 174.900 0.012 0.000 1.026 253 G CA 0.427 45.551 45.100 0.039 0.000 0.868 253 G HN 1.186 nan 8.290 nan 0.000 0.476 254 G N -0.148 108.651 108.800 -0.000 0.000 2.179 254 G HA2 0.195 4.155 3.960 0.000 0.000 0.257 254 G HA3 0.195 4.155 3.960 0.000 0.000 0.257 254 G C 1.324 176.211 174.900 -0.021 0.000 1.010 254 G CA 1.223 46.315 45.100 -0.013 0.000 0.736 254 G HN 1.963 nan 8.290 nan 0.000 0.513 255 G N -2.358 106.428 108.800 -0.024 0.000 2.176 255 G HA2 0.013 3.973 3.960 0.000 0.000 0.232 255 G HA3 0.013 3.973 3.960 0.000 0.000 0.232 255 G C 0.654 175.524 174.900 -0.050 0.000 0.986 255 G CA 1.163 46.241 45.100 -0.036 0.000 0.643 255 G HN 1.864 nan 8.290 nan 0.000 0.522 256 T N 1.072 115.598 114.554 -0.046 0.000 2.903 256 T HA 0.515 4.865 4.350 0.000 0.000 0.314 256 T C 1.217 175.857 174.700 -0.100 0.000 1.078 256 T CA 0.965 63.021 62.100 -0.074 0.000 1.114 256 T CB 0.343 69.179 68.868 -0.053 0.000 0.987 256 T HN 1.635 nan 8.240 nan 0.000 0.548 257 A N 3.272 125.982 122.820 -0.183 0.000 2.498 257 A HA 0.492 4.813 4.320 0.000 0.000 0.239 257 A C 1.156 178.672 177.584 -0.114 0.000 1.068 257 A CA 0.307 52.205 52.037 -0.232 0.000 0.766 257 A CB 0.024 18.733 19.000 -0.486 0.000 1.003 257 A HN 1.103 nan 8.150 nan 0.000 0.497 258 S N 1.308 117.009 115.700 0.002 0.000 4.585 258 S HA 0.587 5.057 4.470 0.000 0.000 0.155 258 S C 0.155 174.686 174.600 -0.115 0.000 0.954 258 S CA 0.228 58.424 58.200 -0.006 0.000 1.213 258 S CB 0.263 63.325 63.200 -0.230 0.000 1.901 258 S HN 1.500 nan 8.310 nan 0.000 0.805 259 R N 0.890 121.236 120.500 -0.255 0.000 2.690 259 R HA 0.531 4.871 4.340 0.000 0.000 0.269 259 R C -1.335 174.886 176.300 -0.132 0.000 1.037 259 R CA -0.727 55.255 56.100 -0.196 0.000 0.877 259 R CB -0.064 30.045 30.300 -0.317 0.000 1.255 259 R HN 0.509 nan 8.270 nan 0.000 0.467 260 L N 0.000 121.181 121.223 -0.070 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 260 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502