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 1bzz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.592 123.830 121.223 0.025 0.000 2.295 2 L HA 0.477 4.817 4.340 0.000 0.000 0.288 2 L C 0.744 177.628 176.870 0.023 0.000 1.079 2 L CA -0.451 54.411 54.840 0.038 0.000 0.830 2 L CB 0.774 42.873 42.059 0.067 0.000 1.200 2 L HN 0.755 nan 8.230 nan 0.000 0.438 3 S N 3.306 119.016 115.700 0.016 0.000 2.608 3 S HA 0.264 4.734 4.470 0.000 0.000 0.261 3 S C -1.772 172.832 174.600 0.007 0.000 1.314 3 S CA -1.066 57.139 58.200 0.008 0.000 0.992 3 S CB 0.955 64.157 63.200 0.004 0.000 0.935 3 S HN 0.362 nan 8.310 nan 0.000 0.564 4 P HA -0.034 nan 4.420 nan 0.000 0.216 4 P C 1.485 178.783 177.300 -0.003 0.000 1.150 4 P CA 1.892 64.991 63.100 -0.001 0.000 0.837 4 P CB -0.233 31.466 31.700 -0.001 0.000 0.786 5 A N -0.439 122.379 122.820 -0.003 0.000 1.969 5 A HA -0.182 4.138 4.320 0.000 0.000 0.218 5 A C 1.977 179.558 177.584 -0.005 0.000 1.169 5 A CA 1.732 53.766 52.037 -0.004 0.000 0.635 5 A CB -1.233 17.764 19.000 -0.005 0.000 0.810 5 A HN 0.076 nan 8.150 nan 0.000 0.445 6 D N -0.062 120.338 120.400 0.001 0.000 2.117 6 D HA -0.114 4.526 4.640 0.000 0.000 0.197 6 D C 1.888 178.182 176.300 -0.011 0.000 0.987 6 D CA 1.377 55.381 54.000 0.006 0.000 0.829 6 D CB -0.196 40.619 40.800 0.025 0.000 0.961 6 D HN 0.378 nan 8.370 nan 0.000 0.460 7 K N 0.042 120.435 120.400 -0.011 0.000 2.057 7 K HA -0.068 4.253 4.320 0.000 0.000 0.207 7 K C 2.168 178.741 176.600 -0.045 0.000 1.049 7 K CA 1.249 57.516 56.287 -0.034 0.000 0.931 7 K CB -0.269 32.220 32.500 -0.017 0.000 0.714 7 K HN 0.018 nan 8.250 nan 0.000 0.440 8 T N 1.233 115.772 114.554 -0.024 0.000 2.684 8 T HA -0.131 4.219 4.350 0.000 0.000 0.267 8 T C 1.506 176.196 174.700 -0.016 0.000 1.036 8 T CA 1.529 63.618 62.100 -0.018 0.000 1.148 8 T CB -0.337 68.525 68.868 -0.009 0.000 0.863 8 T HN 0.205 nan 8.240 nan 0.000 0.436 9 N N 0.882 119.573 118.700 -0.015 0.000 2.069 9 N HA -0.075 4.665 4.740 0.000 0.000 0.191 9 N C 2.012 177.518 175.510 -0.006 0.000 1.031 9 N CA 0.872 53.920 53.050 -0.004 0.000 0.852 9 N CB -0.843 37.642 38.487 -0.003 0.000 1.018 9 N HN 0.219 nan 8.380 nan 0.000 0.423 10 V N 1.724 121.600 119.914 -0.063 0.000 2.295 10 V HA -0.204 3.916 4.120 0.000 0.000 0.246 10 V C 2.192 178.239 176.094 -0.078 0.000 1.049 10 V CA 1.530 63.740 62.300 -0.150 0.000 1.024 10 V CB -0.416 31.140 31.823 -0.445 0.000 0.648 10 V HN 0.314 nan 8.190 nan 0.000 0.447 11 K N 0.349 120.705 120.400 -0.074 0.000 2.063 11 K HA -0.155 4.165 4.320 0.000 0.000 0.208 11 K C 2.327 178.958 176.600 0.052 0.000 1.048 11 K CA 1.524 57.808 56.287 -0.005 0.000 0.928 11 K CB -0.459 32.028 32.500 -0.021 0.000 0.713 11 K HN 0.479 nan 8.250 nan 0.000 0.442 12 A N 1.680 124.522 122.820 0.036 0.000 1.858 12 A HA -0.140 4.180 4.320 0.000 0.000 0.216 12 A C 2.424 180.055 177.584 0.078 0.000 1.190 12 A CA 1.958 54.023 52.037 0.048 0.000 0.617 12 A CB -0.809 18.211 19.000 0.034 0.000 0.827 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 A N -1.683 121.200 122.820 0.106 0.000 1.877 13 A HA -0.199 4.122 4.320 0.000 0.000 0.216 13 A C 2.167 179.851 177.584 0.166 0.000 1.186 13 A CA 1.350 53.475 52.037 0.148 0.000 0.620 13 A CB -0.976 18.140 19.000 0.194 0.000 0.822 13 A HN 0.815 nan 8.150 nan 0.000 0.443 14 W N 0.704 122.001 121.300 -0.004 0.000 2.374 14 W HA -0.149 4.511 4.660 -0.000 0.000 0.288 14 W C 2.146 178.670 176.519 0.009 0.000 1.218 14 W CA 1.325 58.670 57.345 0.000 0.000 1.245 14 W CB -0.349 29.075 29.460 -0.061 0.000 1.126 14 W HN 0.429 nan 8.180 nan 0.000 0.545 15 G N 0.918 109.779 108.800 0.102 0.000 2.459 15 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 15 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 15 G C 1.581 176.459 174.900 -0.037 0.000 1.183 15 G CA 0.984 46.102 45.100 0.030 0.000 0.776 15 G HN 0.105 nan 8.290 nan 0.000 0.552 16 K N 0.234 120.624 120.400 -0.017 0.000 2.209 16 K HA 0.017 4.337 4.320 0.000 0.000 0.204 16 K C 2.581 179.153 176.600 -0.046 0.000 1.048 16 K CA 0.577 56.859 56.287 -0.009 0.000 0.940 16 K CB -0.404 32.115 32.500 0.031 0.000 0.729 16 K HN 0.286 nan 8.250 nan 0.000 0.451 17 V N 0.699 120.504 119.914 -0.182 0.000 2.261 17 V HA -0.207 3.913 4.120 0.000 0.000 0.246 17 V C 1.796 177.703 176.094 -0.312 0.000 1.047 17 V CA 1.951 64.067 62.300 -0.305 0.000 1.015 17 V CB -1.130 30.216 31.823 -0.795 0.000 0.642 17 V HN 0.648 nan 8.190 nan 0.000 0.446 18 G N -0.090 108.499 108.800 -0.351 0.000 2.611 18 G HA2 -0.334 3.627 3.960 0.000 0.000 0.301 18 G HA3 -0.334 3.627 3.960 0.000 0.000 0.301 18 G C 1.115 175.809 174.900 -0.342 0.000 1.233 18 G CA 0.689 45.634 45.100 -0.259 0.000 0.993 18 G HN 1.184 nan 8.290 nan 0.000 0.553 19 A N -1.267 121.319 122.820 -0.391 0.000 2.070 19 A HA 0.044 4.364 4.320 0.000 0.000 0.220 19 A C 1.818 179.025 177.584 -0.629 0.000 1.159 19 A CA 2.142 53.899 52.037 -0.467 0.000 0.656 19 A CB -0.582 18.137 19.000 -0.468 0.000 0.800 19 A HN 0.755 nan 8.150 nan 0.000 0.453 20 H N -0.560 118.224 119.070 -0.477 0.000 2.556 20 H HA 0.219 4.776 4.556 0.000 0.000 0.268 20 H C 2.301 177.097 175.328 -0.886 0.000 0.996 20 H CA 0.628 56.231 56.048 -0.741 0.000 1.157 20 H CB -0.339 28.677 29.762 -1.242 0.000 1.355 20 H HN 0.558 nan 8.280 nan 0.000 0.597 21 A N 1.169 123.638 122.820 -0.585 0.000 1.903 21 A HA -0.213 4.107 4.320 0.000 0.000 0.219 21 A C 2.824 180.291 177.584 -0.195 0.000 1.191 21 A CA 1.937 53.728 52.037 -0.411 0.000 0.638 21 A CB -1.228 17.620 19.000 -0.253 0.000 0.823 21 A HN 0.477 nan 8.150 nan 0.000 0.451 22 G N -0.676 108.036 108.800 -0.148 0.000 2.418 22 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 22 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 22 G C 1.500 176.372 174.900 -0.047 0.000 1.158 22 G CA 1.158 46.222 45.100 -0.060 0.000 0.771 22 G HN 0.742 nan 8.290 nan 0.000 0.545 23 E N -0.585 119.556 120.200 -0.099 0.000 2.110 23 E HA -0.168 4.183 4.350 0.000 0.000 0.193 23 E C 2.051 178.713 176.600 0.103 0.000 0.988 23 E CA 0.789 57.182 56.400 -0.011 0.000 0.804 23 E CB -0.249 29.438 29.700 -0.021 0.000 0.745 23 E HN 0.483 nan 8.360 nan 0.000 0.458 24 Y N 0.395 120.629 120.300 -0.110 0.000 2.263 24 Y HA 0.071 4.621 4.550 0.001 0.000 0.292 24 Y C 2.587 178.469 175.900 -0.031 0.000 1.130 24 Y CA 0.915 58.939 58.100 -0.126 0.000 1.179 24 Y CB -1.230 37.115 38.460 -0.192 0.000 0.998 24 Y HN 0.174 nan 8.280 nan 0.000 0.532 25 G N -0.282 108.608 108.800 0.150 0.000 2.418 25 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 25 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 25 G C 1.960 176.902 174.900 0.069 0.000 1.158 25 G CA 1.145 46.311 45.100 0.110 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.545 26 A N 0.604 123.465 122.820 0.070 0.000 1.898 26 A HA 0.004 4.324 4.320 0.000 0.000 0.216 26 A C 2.144 179.767 177.584 0.064 0.000 1.181 26 A CA 1.967 54.045 52.037 0.068 0.000 0.620 26 A CB -0.451 18.587 19.000 0.063 0.000 0.819 26 A HN 0.467 nan 8.150 nan 0.000 0.442 27 E N -0.085 120.165 120.200 0.083 0.000 2.077 27 E HA -0.130 4.220 4.350 0.000 0.000 0.193 27 E C 2.144 178.759 176.600 0.025 0.000 0.989 27 E CA 0.997 57.444 56.400 0.079 0.000 0.800 27 E CB -0.253 29.513 29.700 0.109 0.000 0.746 27 E HN 0.531 nan 8.360 nan 0.000 0.452 28 A N 1.130 123.960 122.820 0.016 0.000 1.908 28 A HA -0.184 4.136 4.320 0.000 0.000 0.218 28 A C 2.206 179.728 177.584 -0.104 0.000 1.181 28 A CA 1.277 53.299 52.037 -0.024 0.000 0.627 28 A CB -0.721 18.288 19.000 0.015 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.445 29 L N -0.996 120.144 121.223 -0.139 0.000 2.017 29 L HA -0.227 4.113 4.340 0.000 0.000 0.208 29 L C 2.711 179.278 176.870 -0.505 0.000 1.073 29 L CA 1.953 56.546 54.840 -0.411 0.000 0.745 29 L CB -0.540 41.374 42.059 -0.242 0.000 0.894 29 L HN 0.609 nan 8.230 nan 0.000 0.432 30 E N 0.327 120.457 120.200 -0.116 0.000 2.085 30 E HA -0.255 4.095 4.350 0.000 0.000 0.194 30 E C 2.343 178.944 176.600 0.002 0.000 0.994 30 E CA 1.255 57.689 56.400 0.058 0.000 0.801 30 E CB 0.088 29.874 29.700 0.143 0.000 0.743 30 E HN 0.354 nan 8.360 nan 0.000 0.453 31 R N -0.084 120.389 120.500 -0.045 0.000 2.096 31 R HA -0.126 4.214 4.340 0.000 0.000 0.235 31 R C 2.542 178.814 176.300 -0.048 0.000 1.127 31 R CA 1.655 57.728 56.100 -0.045 0.000 0.968 31 R CB -0.331 29.938 30.300 -0.052 0.000 0.861 31 R HN 0.350 nan 8.270 nan 0.000 0.440 32 M N 0.091 119.638 119.600 -0.089 0.000 2.086 32 M HA -0.157 4.323 4.480 0.000 0.000 0.261 32 M C 1.403 177.738 176.300 0.059 0.000 1.067 32 M CA 1.794 57.098 55.300 0.006 0.000 1.116 32 M CB -0.030 32.468 32.600 -0.169 0.000 1.348 32 M HN 0.007 nan 8.290 nan 0.000 0.407 33 F N 0.730 120.730 119.950 0.082 0.000 2.171 33 F HA -0.169 4.358 4.527 0.000 0.000 0.300 33 F C 2.116 177.935 175.800 0.032 0.000 1.090 33 F CA 1.195 59.232 58.000 0.062 0.000 1.293 33 F CB -1.150 37.861 39.000 0.018 0.000 1.013 33 F HN 0.160 nan 8.300 nan 0.000 0.486 34 L N -1.349 119.970 121.223 0.160 0.000 2.072 34 L HA -0.140 4.200 4.340 0.000 0.000 0.205 34 L C 2.345 179.172 176.870 -0.072 0.000 1.079 34 L CA 1.236 56.103 54.840 0.045 0.000 0.752 34 L CB -0.772 41.295 42.059 0.013 0.000 0.906 34 L HN 0.036 nan 8.230 nan 0.000 0.436 35 S N -0.823 114.750 115.700 -0.212 0.000 2.425 35 S HA 0.062 4.532 4.470 0.000 0.000 0.225 35 S C 0.275 174.398 174.600 -0.795 0.000 1.024 35 S CA 0.671 58.519 58.200 -0.587 0.000 0.951 35 S CB 0.082 62.717 63.200 -0.942 0.000 0.796 35 S HN 0.165 nan 8.310 nan 0.000 0.498 36 F N 1.316 121.323 119.950 0.095 0.000 2.660 36 F HA 0.393 4.920 4.527 -0.000 0.000 0.352 36 F C -2.186 173.700 175.800 0.142 0.000 1.257 36 F CA -2.706 55.356 58.000 0.102 0.000 1.200 36 F CB 1.093 40.150 39.000 0.094 0.000 1.473 36 F HN -0.060 nan 8.300 nan 0.000 0.561 37 P HA -0.170 nan 4.420 nan 0.000 0.221 37 P C 1.666 179.089 177.300 0.205 0.000 1.145 37 P CA 1.591 64.807 63.100 0.193 0.000 0.795 37 P CB -0.224 31.543 31.700 0.112 0.000 0.775 38 T N -2.998 111.684 114.554 0.213 0.000 2.929 38 T HA -0.139 4.211 4.350 0.000 0.000 0.271 38 T C 1.692 176.536 174.700 0.240 0.000 1.085 38 T CA 1.895 64.102 62.100 0.177 0.000 1.125 38 T CB -1.789 67.170 68.868 0.151 0.000 0.874 38 T HN 0.269 nan 8.240 nan 0.000 0.494 39 T N -0.121 114.644 114.554 0.352 0.000 3.007 39 T HA 0.057 4.408 4.350 0.000 0.000 0.270 39 T C 1.743 176.801 174.700 0.598 0.000 1.107 39 T CA 0.560 62.962 62.100 0.504 0.000 1.118 39 T CB -0.472 68.675 68.868 0.464 0.000 0.889 39 T HN 0.467 nan 8.240 nan 0.000 0.506 40 K N 1.322 121.955 120.400 0.387 0.000 2.362 40 K HA -0.042 4.278 4.320 0.000 0.000 0.200 40 K C 2.571 179.253 176.600 0.137 0.000 1.046 40 K CA 1.463 57.861 56.287 0.185 0.000 0.952 40 K CB -0.422 32.091 32.500 0.022 0.000 0.753 40 K HN 0.682 nan 8.250 nan 0.000 0.466 41 T N -1.685 112.899 114.554 0.050 0.000 2.977 41 T HA -0.159 4.191 4.350 0.000 0.000 0.271 41 T C 1.428 175.935 174.700 -0.323 0.000 1.105 41 T CA 0.920 62.915 62.100 -0.175 0.000 1.116 41 T CB -0.308 68.373 68.868 -0.312 0.000 0.878 41 T HN 0.200 nan 8.240 nan 0.000 0.509 42 Y N -0.046 120.243 120.300 -0.019 0.000 2.466 42 Y HA 0.439 4.989 4.550 0.000 0.000 0.272 42 Y C 0.286 175.837 175.900 -0.581 0.000 1.169 42 Y CA -0.936 56.978 58.100 -0.309 0.000 1.285 42 Y CB 0.157 38.351 38.460 -0.444 0.000 1.078 42 Y HN 0.236 nan 8.280 nan 0.000 0.523 43 F N 0.430 120.365 119.950 -0.027 0.000 2.577 43 F HA 0.342 4.869 4.527 0.000 0.000 0.342 43 F C -1.896 173.858 175.800 -0.077 0.000 1.479 43 F CA -2.192 55.681 58.000 -0.212 0.000 1.110 43 F CB 0.773 39.402 39.000 -0.619 0.000 1.306 43 F HN -0.135 nan 8.300 nan 0.000 0.554 44 P HA -0.166 nan 4.420 nan 0.000 0.226 44 P C 1.048 178.477 177.300 0.215 0.000 1.153 44 P CA 1.469 64.656 63.100 0.145 0.000 0.777 44 P CB -0.090 31.648 31.700 0.064 0.000 0.794 45 H N -3.002 116.126 119.070 0.096 0.000 2.539 45 H HA 0.242 4.798 4.556 0.000 0.000 0.269 45 H C -0.039 175.504 175.328 0.358 0.000 0.980 45 H CA -0.716 55.437 56.048 0.175 0.000 1.152 45 H CB -0.772 29.086 29.762 0.159 0.000 1.407 45 H HN -0.000 nan 8.280 nan 0.000 0.564 46 F N 1.699 121.506 119.950 -0.237 0.000 2.470 46 F HA 0.266 4.793 4.527 0.000 0.000 0.329 46 F C 0.364 176.086 175.800 -0.130 0.000 1.072 46 F CA -1.874 55.994 58.000 -0.219 0.000 0.989 46 F CB 1.518 40.365 39.000 -0.255 0.000 1.193 46 F HN -0.037 nan 8.300 nan 0.000 0.481 47 D N 2.750 123.148 120.400 -0.002 0.000 2.339 47 D HA 0.176 4.816 4.640 0.000 0.000 0.241 47 D C 0.359 176.645 176.300 -0.024 0.000 1.183 47 D CA 0.139 54.123 54.000 -0.027 0.000 0.859 47 D CB 0.572 41.335 40.800 -0.061 0.000 1.067 47 D HN 0.488 nan 8.370 nan 0.000 0.484 48 L N 2.773 123.974 121.223 -0.037 0.000 2.629 48 L HA 0.061 4.401 4.340 0.000 0.000 0.230 48 L C 1.076 177.949 176.870 0.006 0.000 1.151 48 L CA -0.236 54.558 54.840 -0.076 0.000 0.924 48 L CB -0.396 41.512 42.059 -0.251 0.000 1.137 48 L HN 0.305 nan 8.230 nan 0.000 0.457 49 S N -1.851 113.857 115.700 0.013 0.000 2.584 49 S HA 0.017 4.487 4.470 0.000 0.000 0.270 49 S C 0.075 174.717 174.600 0.071 0.000 1.346 49 S CA -0.526 57.702 58.200 0.048 0.000 1.018 49 S CB 0.627 63.846 63.200 0.030 0.000 0.899 49 S HN 0.298 nan 8.310 nan 0.000 0.542 50 H N 0.878 119.964 119.070 0.028 0.000 3.034 50 H HA 0.382 4.938 4.556 0.000 0.000 0.324 50 H C 1.572 176.914 175.328 0.024 0.000 1.015 50 H CA 1.471 57.539 56.048 0.034 0.000 1.429 50 H CB -0.220 29.557 29.762 0.025 0.000 1.429 50 H HN 1.176 nan 8.280 nan 0.000 0.585 51 G N 2.976 111.449 108.800 -0.544 0.000 2.195 51 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 51 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 51 G C 0.533 175.332 174.900 -0.168 0.000 0.984 51 G CA 0.367 45.235 45.100 -0.388 0.000 0.633 51 G HN 0.930 nan 8.290 nan 0.000 0.525 52 S N 0.660 116.295 115.700 -0.108 0.000 2.563 52 S HA 0.450 4.921 4.470 0.000 0.000 0.294 52 S C 1.887 176.435 174.600 -0.086 0.000 1.279 52 S CA 0.796 58.947 58.200 -0.081 0.000 1.069 52 S CB 0.842 64.007 63.200 -0.059 0.000 0.828 52 S HN 1.699 nan 8.310 nan 0.000 0.497 53 A N 4.679 127.441 122.820 -0.098 0.000 2.015 53 A HA -0.083 4.238 4.320 0.000 0.000 0.219 53 A C 2.135 179.646 177.584 -0.122 0.000 1.163 53 A CA 1.428 53.411 52.037 -0.090 0.000 0.646 53 A CB -0.519 18.431 19.000 -0.082 0.000 0.806 53 A HN 0.950 nan 8.150 nan 0.000 0.448 54 Q N -0.594 119.070 119.800 -0.228 0.000 2.084 54 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 54 Q C 2.095 177.939 176.000 -0.259 0.000 0.978 54 Q CA 1.621 57.145 55.803 -0.464 0.000 0.844 54 Q CB -0.255 27.911 28.738 -0.953 0.000 0.898 54 Q HN 0.510 nan 8.270 nan 0.000 0.426 55 V N 1.161 121.041 119.914 -0.056 0.000 2.358 55 V HA -0.237 3.883 4.120 0.000 0.000 0.246 55 V C 2.058 178.243 176.094 0.152 0.000 1.047 55 V CA 1.608 64.022 62.300 0.189 0.000 1.035 55 V CB -0.400 31.535 31.823 0.188 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.308 120.741 120.400 0.055 0.000 2.032 56 K HA -0.142 4.179 4.320 0.000 0.000 0.209 56 K C 2.262 178.898 176.600 0.060 0.000 1.048 56 K CA 1.609 57.920 56.287 0.040 0.000 0.927 56 K CB -0.703 31.795 32.500 -0.003 0.000 0.712 56 K HN 0.555 nan 8.250 nan 0.000 0.441 57 G N 0.482 109.315 108.800 0.055 0.000 2.418 57 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 57 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 57 G C 1.356 176.360 174.900 0.173 0.000 1.158 57 G CA 1.194 46.343 45.100 0.081 0.000 0.771 57 G HN 0.343 nan 8.290 nan 0.000 0.545 58 H N 0.825 119.989 119.070 0.158 0.000 2.357 58 H HA 0.028 4.584 4.556 0.000 0.000 0.301 58 H C 2.697 178.138 175.328 0.187 0.000 1.082 58 H CA 1.707 57.909 56.048 0.256 0.000 1.342 58 H CB -0.613 29.420 29.762 0.451 0.000 1.389 58 H HN 0.224 nan 8.280 nan 0.000 0.511 59 G N 0.774 109.632 108.800 0.096 0.000 2.440 59 G HA2 -0.291 3.670 3.960 0.000 0.000 0.218 59 G HA3 -0.291 3.670 3.960 0.000 0.000 0.218 59 G C 1.800 176.706 174.900 0.011 0.000 1.154 59 G CA 0.742 45.855 45.100 0.022 0.000 0.767 59 G HN 0.304 nan 8.290 nan 0.000 0.552 60 K N 0.737 121.156 120.400 0.031 0.000 2.097 60 K HA -0.029 4.291 4.320 0.000 0.000 0.205 60 K C 2.511 179.133 176.600 0.038 0.000 1.050 60 K CA 0.963 57.269 56.287 0.032 0.000 0.938 60 K CB -0.221 32.296 32.500 0.029 0.000 0.718 60 K HN 0.267 nan 8.250 nan 0.000 0.442 61 K N 0.298 120.715 120.400 0.029 0.000 2.057 61 K HA -0.096 4.224 4.320 0.000 0.000 0.207 61 K C 2.118 178.726 176.600 0.015 0.000 1.049 61 K CA 1.243 57.553 56.287 0.039 0.000 0.931 61 K CB -0.135 32.419 32.500 0.089 0.000 0.714 61 K HN -0.050 nan 8.250 nan 0.000 0.440 62 V N 1.502 121.370 119.914 -0.076 0.000 2.295 62 V HA -0.245 3.875 4.120 0.000 0.000 0.246 62 V C 2.423 178.563 176.094 0.078 0.000 1.049 62 V CA 2.043 64.325 62.300 -0.030 0.000 1.024 62 V CB -0.690 31.072 31.823 -0.102 0.000 0.648 62 V HN 0.349 nan 8.190 nan 0.000 0.447 63 A N -0.099 122.790 122.820 0.114 0.000 1.902 63 A HA -0.241 4.079 4.320 0.000 0.000 0.217 63 A C 1.971 179.709 177.584 0.255 0.000 1.181 63 A CA 1.986 54.171 52.037 0.248 0.000 0.623 63 A CB -0.627 18.489 19.000 0.195 0.000 0.818 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N 0.189 120.681 120.400 0.154 0.000 2.117 64 D HA -0.061 4.579 4.640 0.000 0.000 0.197 64 D C 2.209 178.584 176.300 0.125 0.000 0.987 64 D CA 1.508 55.592 54.000 0.140 0.000 0.829 64 D CB -0.452 40.406 40.800 0.096 0.000 0.961 64 D HN 0.427 nan 8.370 nan 0.000 0.460 65 A N 0.618 123.496 122.820 0.096 0.000 1.902 65 A HA -0.144 4.176 4.320 0.000 0.000 0.217 65 A C 2.050 179.659 177.584 0.041 0.000 1.181 65 A CA 0.912 52.989 52.037 0.067 0.000 0.623 65 A CB -0.513 18.524 19.000 0.061 0.000 0.818 65 A HN 0.136 nan 8.150 nan 0.000 0.443 66 L N -0.226 121.017 121.223 0.033 0.000 2.093 66 L HA -0.090 4.250 4.340 0.000 0.000 0.208 66 L C 2.650 179.402 176.870 -0.197 0.000 1.085 66 L CA 2.288 57.067 54.840 -0.102 0.000 0.755 66 L CB -1.738 40.227 42.059 -0.157 0.000 0.904 66 L HN 0.365 nan 8.230 nan 0.000 0.435 67 T N -0.471 114.112 114.554 0.048 0.000 2.720 67 T HA -0.201 4.150 4.350 0.000 0.000 0.268 67 T C 1.729 176.475 174.700 0.078 0.000 1.037 67 T CA 1.616 63.804 62.100 0.146 0.000 1.144 67 T CB -0.225 68.872 68.868 0.382 0.000 0.864 67 T HN 0.306 nan 8.240 nan 0.000 0.444 68 N N 1.394 120.161 118.700 0.110 0.000 2.166 68 N HA -0.026 4.714 4.740 0.000 0.000 0.186 68 N C 1.871 177.510 175.510 0.215 0.000 1.019 68 N CA 1.482 54.638 53.050 0.178 0.000 0.856 68 N CB -0.429 38.128 38.487 0.117 0.000 0.993 68 N HN 0.349 nan 8.380 nan 0.000 0.426 69 A N -0.039 122.846 122.820 0.108 0.000 1.898 69 A HA -0.036 4.284 4.320 0.000 0.000 0.216 69 A C 2.421 180.115 177.584 0.182 0.000 1.181 69 A CA 1.539 53.659 52.037 0.138 0.000 0.620 69 A CB -0.861 18.182 19.000 0.071 0.000 0.819 69 A HN 0.176 nan 8.150 nan 0.000 0.442 70 V N -0.076 119.864 119.914 0.043 0.000 2.343 70 V HA -0.248 3.872 4.120 0.000 0.000 0.247 70 V C 3.048 179.104 176.094 -0.063 0.000 1.051 70 V CA 1.907 64.125 62.300 -0.136 0.000 1.036 70 V CB -1.211 30.377 31.823 -0.392 0.000 0.654 70 V HN 0.606 nan 8.190 nan 0.000 0.451 71 A N -1.268 121.529 122.820 -0.039 0.000 1.978 71 A HA -0.200 4.120 4.320 0.000 0.000 0.220 71 A C 1.677 179.030 177.584 -0.384 0.000 1.170 71 A CA 1.493 53.429 52.037 -0.167 0.000 0.636 71 A CB -0.501 18.417 19.000 -0.137 0.000 0.810 71 A HN 0.729 nan 8.150 nan 0.000 0.448 72 H N -1.363 117.718 119.070 0.019 0.000 2.481 72 H HA 0.211 4.767 4.556 0.000 0.000 0.273 72 H C 1.229 176.577 175.328 0.033 0.000 1.145 72 H CA 0.186 56.247 56.048 0.021 0.000 0.964 72 H CB 0.303 30.077 29.762 0.018 0.000 1.722 72 H HN 0.242 nan 8.280 nan 0.000 0.573 73 V N 0.508 120.470 119.914 0.079 0.000 2.828 73 V HA -0.187 3.933 4.120 0.000 0.000 0.260 73 V C 1.350 177.493 176.094 0.082 0.000 1.101 73 V CA 1.903 64.268 62.300 0.109 0.000 1.123 73 V CB 0.028 31.898 31.823 0.079 0.000 0.704 73 V HN 0.417 nan 8.190 nan 0.000 0.493 74 D N -0.634 119.801 120.400 0.059 0.000 2.354 74 D HA 0.033 4.673 4.640 0.000 0.000 0.209 74 D C 0.465 176.797 176.300 0.052 0.000 1.015 74 D CA 0.726 54.753 54.000 0.045 0.000 0.867 74 D CB 0.392 41.209 40.800 0.027 0.000 0.933 74 D HN 0.545 nan 8.370 nan 0.000 0.520 75 D N -0.129 120.319 120.400 0.080 0.000 2.997 75 D HA 0.165 4.805 4.640 0.000 0.000 0.362 75 D C 1.299 177.636 176.300 0.062 0.000 1.298 75 D CA -0.084 53.958 54.000 0.069 0.000 0.756 75 D CB 0.144 40.998 40.800 0.090 0.000 1.216 75 D HN -0.181 nan 8.370 nan 0.000 0.496 76 M N 0.049 119.676 119.600 0.044 0.000 2.132 76 M HA 0.011 4.491 4.480 0.000 0.000 0.263 76 M C -0.821 175.464 176.300 -0.025 0.000 1.065 76 M CA 1.470 56.779 55.300 0.014 0.000 1.122 76 M CB -0.955 31.639 32.600 -0.010 0.000 1.365 76 M HN 0.125 nan 8.290 nan 0.000 0.411 77 P HA -0.141 nan 4.420 nan 0.000 0.216 77 P C 0.828 178.109 177.300 -0.030 0.000 1.150 77 P CA 1.427 64.505 63.100 -0.035 0.000 0.837 77 P CB -0.168 31.515 31.700 -0.029 0.000 0.786 78 N N -0.569 118.115 118.700 -0.026 0.000 2.207 78 N HA -0.070 4.671 4.740 0.000 0.000 0.182 78 N C 1.669 177.138 175.510 -0.069 0.000 1.020 78 N CA 1.191 54.220 53.050 -0.035 0.000 0.858 78 N CB -0.775 37.698 38.487 -0.023 0.000 0.991 78 N HN -0.094 nan 8.380 nan 0.000 0.427 79 A N 0.310 123.068 122.820 -0.103 0.000 1.940 79 A HA -0.017 4.303 4.320 0.000 0.000 0.219 79 A C 1.694 179.215 177.584 -0.105 0.000 1.176 79 A CA 1.013 52.935 52.037 -0.190 0.000 0.631 79 A CB -0.558 18.283 19.000 -0.266 0.000 0.814 79 A HN 0.377 nan 8.150 nan 0.000 0.446 80 L N -0.637 120.549 121.223 -0.062 0.000 2.741 80 L HA 0.128 4.468 4.340 0.000 0.000 0.237 80 L C 2.098 178.959 176.870 -0.014 0.000 1.178 80 L CA 0.273 55.092 54.840 -0.035 0.000 0.973 80 L CB -0.014 42.013 42.059 -0.053 0.000 1.255 80 L HN 0.388 nan 8.230 nan 0.000 0.498 81 S N 1.159 116.850 115.700 -0.015 0.000 2.365 81 S HA -0.257 4.213 4.470 0.000 0.000 0.225 81 S C 2.182 176.801 174.600 0.031 0.000 1.039 81 S CA 1.897 60.099 58.200 0.005 0.000 1.033 81 S CB 0.137 63.337 63.200 -0.000 0.000 0.887 81 S HN 0.564 nan 8.310 nan 0.000 0.447 82 A N 0.897 123.736 122.820 0.032 0.000 1.930 82 A HA 0.115 4.435 4.320 0.000 0.000 0.217 82 A C 2.190 179.826 177.584 0.086 0.000 1.175 82 A CA 1.110 53.178 52.037 0.053 0.000 0.627 82 A CB -0.606 18.418 19.000 0.041 0.000 0.815 82 A HN 0.567 nan 8.150 nan 0.000 0.443 83 L N -0.478 120.804 121.223 0.099 0.000 2.156 83 L HA -0.115 4.225 4.340 0.000 0.000 0.208 83 L C 2.736 179.749 176.870 0.239 0.000 1.095 83 L CA 1.254 56.211 54.840 0.195 0.000 0.770 83 L CB -0.339 41.817 42.059 0.161 0.000 0.914 83 L HN 0.343 nan 8.230 nan 0.000 0.439 84 S N -0.303 115.463 115.700 0.109 0.000 2.368 84 S HA -0.170 4.300 4.470 0.000 0.000 0.224 84 S C 1.466 176.116 174.600 0.084 0.000 1.029 84 S CA 1.215 59.464 58.200 0.083 0.000 0.988 84 S CB -0.219 62.994 63.200 0.022 0.000 0.838 84 S HN 0.430 nan 8.310 nan 0.000 0.462 85 D N 1.345 121.796 120.400 0.085 0.000 2.104 85 D HA -0.076 4.565 4.640 0.000 0.000 0.194 85 D C 1.910 178.247 176.300 0.062 0.000 0.994 85 D CA 0.621 54.688 54.000 0.112 0.000 0.830 85 D CB -0.501 40.388 40.800 0.148 0.000 0.959 85 D HN 0.200 nan 8.370 nan 0.000 0.452 86 L N 0.428 121.697 121.223 0.077 0.000 2.012 86 L HA -0.194 4.147 4.340 0.000 0.000 0.210 86 L C 2.018 178.840 176.870 -0.080 0.000 1.073 86 L CA 1.973 56.816 54.840 0.005 0.000 0.748 86 L CB -0.578 41.484 42.059 0.004 0.000 0.891 86 L HN 0.056 nan 8.230 nan 0.000 0.431 87 H N -0.938 118.139 119.070 0.011 0.000 2.363 87 H HA 0.113 4.669 4.556 0.000 0.000 0.301 87 H C 2.137 177.324 175.328 -0.235 0.000 1.074 87 H CA 1.303 57.377 56.048 0.044 0.000 1.354 87 H CB -0.421 29.514 29.762 0.289 0.000 1.397 87 H HN 0.475 nan 8.280 nan 0.000 0.516 88 A N 0.426 123.074 122.820 -0.286 0.000 1.898 88 A HA -0.158 4.162 4.320 0.000 0.000 0.216 88 A C 1.438 178.526 177.584 -0.827 0.000 1.181 88 A CA 1.650 53.133 52.037 -0.922 0.000 0.620 88 A CB -0.219 18.330 19.000 -0.752 0.000 0.819 88 A HN 0.477 nan 8.150 nan 0.000 0.442 89 H N -2.001 116.959 119.070 -0.183 0.000 2.654 89 H HA 0.199 4.755 4.556 0.000 0.000 0.264 89 H C 1.704 176.964 175.328 -0.114 0.000 0.954 89 H CA 1.171 57.139 56.048 -0.132 0.000 1.199 89 H CB 0.447 30.163 29.762 -0.077 0.000 1.446 89 H HN 0.589 nan 8.280 nan 0.000 0.516 90 K N 0.731 121.098 120.400 -0.055 0.000 2.354 90 K HA 0.133 4.453 4.320 0.000 0.000 0.210 90 K C 1.813 178.353 176.600 -0.100 0.000 1.184 90 K CA 0.024 56.274 56.287 -0.063 0.000 0.880 90 K CB 0.389 32.856 32.500 -0.054 0.000 1.328 90 K HN -0.012 nan 8.250 nan 0.000 0.466 91 L N 1.072 122.209 121.223 -0.144 0.000 2.027 91 L HA 0.034 4.374 4.340 0.000 0.000 0.206 91 L C 0.586 177.413 176.870 -0.073 0.000 1.074 91 L CA 0.904 55.658 54.840 -0.144 0.000 0.745 91 L CB -0.381 41.525 42.059 -0.255 0.000 0.898 91 L HN 0.285 nan 8.230 nan 0.000 0.433 92 R N -0.329 120.103 120.500 -0.113 0.000 3.333 92 R HA -0.133 4.207 4.340 0.000 0.000 0.256 92 R C -0.655 175.701 176.300 0.094 0.000 1.010 92 R CA -0.204 55.831 56.100 -0.110 0.000 0.680 92 R CB -2.031 28.209 30.300 -0.099 0.000 1.102 92 R HN 0.095 nan 8.270 nan 0.000 0.440 93 V N 1.332 121.310 119.914 0.106 0.000 2.521 93 V HA -0.013 4.107 4.120 0.000 0.000 0.286 93 V C 1.207 177.421 176.094 0.200 0.000 1.034 93 V CA -0.051 62.158 62.300 -0.151 0.000 1.045 93 V CB 1.137 32.746 31.823 -0.356 0.000 0.974 93 V HN 0.214 nan 8.190 nan 0.000 0.480 94 D N 6.753 127.255 120.400 0.170 0.000 2.488 94 D HA 0.019 4.659 4.640 0.000 0.000 0.238 94 D C -1.515 174.901 176.300 0.194 0.000 1.138 94 D CA -1.114 53.030 54.000 0.240 0.000 0.873 94 D CB 1.839 42.778 40.800 0.232 0.000 1.183 94 D HN 0.266 nan 8.370 nan 0.000 0.458 95 P HA -0.164 nan 4.420 nan 0.000 0.217 95 P C 1.619 179.018 177.300 0.165 0.000 1.148 95 P CA 0.439 63.599 63.100 0.099 0.000 0.828 95 P CB 0.289 31.906 31.700 -0.139 0.000 0.783 96 V N -0.293 119.671 119.914 0.083 0.000 2.453 96 V HA -0.306 3.814 4.120 0.000 0.000 0.252 96 V C 1.734 177.834 176.094 0.010 0.000 1.068 96 V CA 2.225 64.547 62.300 0.037 0.000 1.070 96 V CB -1.394 30.450 31.823 0.034 0.000 0.664 96 V HN 0.195 nan 8.190 nan 0.000 0.461 97 N N -0.528 118.162 118.700 -0.016 0.000 2.309 97 N HA -0.116 4.624 4.740 0.000 0.000 0.182 97 N C 1.561 176.939 175.510 -0.220 0.000 1.018 97 N CA 1.167 54.132 53.050 -0.143 0.000 0.876 97 N CB -0.310 38.048 38.487 -0.216 0.000 0.972 97 N HN 0.468 nan 8.380 nan 0.000 0.434 98 F N 1.830 121.718 119.950 -0.104 0.000 2.216 98 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 98 F C 2.373 178.117 175.800 -0.094 0.000 1.085 98 F CA 0.954 58.888 58.000 -0.110 0.000 1.326 98 F CB -0.242 38.665 39.000 -0.155 0.000 1.027 98 F HN 0.102 nan 8.300 nan 0.000 0.497 99 K N 1.111 121.544 120.400 0.054 0.000 2.148 99 K HA -0.133 4.187 4.320 0.000 0.000 0.204 99 K C 1.823 178.389 176.600 -0.057 0.000 1.050 99 K CA 1.523 57.808 56.287 -0.004 0.000 0.942 99 K CB -0.704 31.774 32.500 -0.037 0.000 0.724 99 K HN 0.343 nan 8.250 nan 0.000 0.446 100 L N 1.024 122.147 121.223 -0.167 0.000 2.056 100 L HA -0.085 4.255 4.340 0.000 0.000 0.207 100 L C 2.734 179.572 176.870 -0.053 0.000 1.078 100 L CA 0.752 55.408 54.840 -0.306 0.000 0.749 100 L CB -0.545 41.204 42.059 -0.516 0.000 0.901 100 L HN 0.189 nan 8.230 nan 0.000 0.433 101 L N -0.541 120.654 121.223 -0.047 0.000 2.046 101 L HA -0.193 4.147 4.340 0.000 0.000 0.208 101 L C 2.719 179.616 176.870 0.044 0.000 1.077 101 L CA 1.280 56.114 54.840 -0.009 0.000 0.747 101 L CB -0.073 41.952 42.059 -0.056 0.000 0.896 101 L HN 0.267 nan 8.230 nan 0.000 0.432 102 S N -1.093 114.644 115.700 0.062 0.000 2.359 102 S HA -0.293 4.177 4.470 0.000 0.000 0.224 102 S C 1.786 176.466 174.600 0.133 0.000 1.035 102 S CA 1.637 59.894 58.200 0.095 0.000 1.018 102 S CB -0.488 62.764 63.200 0.087 0.000 0.876 102 S HN 0.620 nan 8.310 nan 0.000 0.448 103 H N 0.644 119.749 119.070 0.058 0.000 2.319 103 H HA -0.099 4.457 4.556 0.000 0.000 0.299 103 H C 2.156 177.545 175.328 0.101 0.000 1.092 103 H CA 1.849 57.953 56.048 0.094 0.000 1.302 103 H CB -0.817 29.001 29.762 0.093 0.000 1.373 103 H HN 0.378 nan 8.280 nan 0.000 0.497 104 C N -0.014 119.278 119.300 -0.014 0.000 2.422 104 C HA -0.065 4.396 4.460 0.000 0.000 0.279 104 C C 2.771 177.712 174.990 -0.082 0.000 1.305 104 C CA 0.497 59.469 59.018 -0.078 0.000 1.757 104 C CB -1.088 26.678 27.740 0.043 0.000 1.962 104 C HN 0.533 nan 8.230 nan 0.000 0.499 105 L N 0.371 121.589 121.223 -0.008 0.000 2.056 105 L HA -0.035 4.305 4.340 0.000 0.000 0.207 105 L C 2.365 179.234 176.870 -0.001 0.000 1.078 105 L CA 1.637 56.504 54.840 0.045 0.000 0.749 105 L CB -1.314 40.822 42.059 0.129 0.000 0.901 105 L HN 0.338 nan 8.230 nan 0.000 0.433 106 L N -1.638 119.578 121.223 -0.011 0.000 2.012 106 L HA -0.228 4.112 4.340 0.000 0.000 0.210 106 L C 2.471 179.157 176.870 -0.307 0.000 1.073 106 L CA 0.894 55.703 54.840 -0.051 0.000 0.748 106 L CB -0.661 41.453 42.059 0.091 0.000 0.891 106 L HN 0.059 nan 8.230 nan 0.000 0.431 107 V N -0.505 119.211 119.914 -0.330 0.000 2.392 107 V HA -0.296 3.824 4.120 0.000 0.000 0.249 107 V C 2.548 178.439 176.094 -0.338 0.000 1.059 107 V CA 2.342 64.424 62.300 -0.363 0.000 1.051 107 V CB -0.892 30.721 31.823 -0.349 0.000 0.658 107 V HN 0.504 nan 8.190 nan 0.000 0.455 108 T N 0.303 114.709 114.554 -0.247 0.000 2.708 108 T HA -0.140 4.210 4.350 0.000 0.000 0.266 108 T C 1.873 176.398 174.700 -0.291 0.000 1.037 108 T CA 1.354 63.335 62.100 -0.199 0.000 1.146 108 T CB -0.302 68.504 68.868 -0.103 0.000 0.865 108 T HN 0.164 nan 8.240 nan 0.000 0.435 109 L N 1.291 122.322 121.223 -0.320 0.000 2.017 109 L HA 0.067 4.408 4.340 0.000 0.000 0.208 109 L C 2.857 179.386 176.870 -0.569 0.000 1.073 109 L CA 1.593 56.227 54.840 -0.344 0.000 0.745 109 L CB -1.517 40.461 42.059 -0.136 0.000 0.894 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N -0.591 121.629 122.820 -1.001 0.000 1.892 110 A HA -0.227 4.093 4.320 0.000 0.000 0.218 110 A C 2.418 179.689 177.584 -0.522 0.000 1.188 110 A CA 2.102 53.472 52.037 -1.113 0.000 0.631 110 A CB -0.955 17.381 19.000 -1.106 0.000 0.822 110 A HN 0.411 nan 8.150 nan 0.000 0.447 111 A N -2.336 120.206 122.820 -0.464 0.000 2.067 111 A HA -0.088 4.232 4.320 0.000 0.000 0.219 111 A C 1.896 179.135 177.584 -0.575 0.000 1.158 111 A CA 1.419 53.184 52.037 -0.453 0.000 0.661 111 A CB -0.564 18.162 19.000 -0.457 0.000 0.801 111 A HN 0.701 nan 8.150 nan 0.000 0.452 112 H N -1.875 116.968 119.070 -0.379 0.000 2.885 112 H HA 0.331 4.887 4.556 0.000 0.000 0.260 112 H C -0.079 175.116 175.328 -0.221 0.000 0.985 112 H CA 0.193 56.026 56.048 -0.358 0.000 1.210 112 H CB 0.526 29.869 29.762 -0.698 0.000 1.466 112 H HN 0.258 nan 8.280 nan 0.000 0.493 113 L N 3.385 124.556 121.223 -0.086 0.000 2.679 113 L HA 0.184 4.524 4.340 0.000 0.000 0.238 113 L C -1.647 175.240 176.870 0.029 0.000 1.330 113 L CA -1.308 53.534 54.840 0.003 0.000 0.935 113 L CB 1.312 43.403 42.059 0.053 0.000 1.243 113 L HN -0.041 nan 8.230 nan 0.000 0.484 114 P HA -0.262 nan 4.420 nan 0.000 0.213 114 P C 1.527 178.868 177.300 0.069 0.000 1.176 114 P CA 1.853 64.965 63.100 0.020 0.000 0.919 114 P CB 0.416 32.108 31.700 -0.014 0.000 0.791 115 A N 0.628 123.478 122.820 0.050 0.000 1.908 115 A HA -0.209 4.111 4.320 0.000 0.000 0.218 115 A C 2.099 179.725 177.584 0.071 0.000 1.181 115 A CA 2.069 54.137 52.037 0.052 0.000 0.627 115 A CB -1.045 17.977 19.000 0.036 0.000 0.818 115 A HN 0.262 nan 8.150 nan 0.000 0.445 116 E N -1.083 119.172 120.200 0.093 0.000 2.299 116 E HA -0.038 4.312 4.350 0.000 0.000 0.193 116 E C 0.442 177.133 176.600 0.153 0.000 0.998 116 E CA 0.128 56.592 56.400 0.106 0.000 0.851 116 E CB -0.505 29.261 29.700 0.109 0.000 0.795 116 E HN 0.546 nan 8.360 nan 0.000 0.492 117 F N 4.180 124.137 119.950 0.011 0.000 2.668 117 F HA 0.049 4.576 4.527 0.000 0.000 0.365 117 F C 0.586 176.407 175.800 0.036 0.000 1.165 117 F CA -0.399 57.608 58.000 0.013 0.000 1.344 117 F CB -0.575 38.406 39.000 -0.032 0.000 1.658 117 F HN -0.206 nan 8.300 nan 0.000 0.620 118 T N -0.111 114.386 114.554 -0.094 0.000 2.788 118 T HA 0.211 4.561 4.350 0.000 0.000 0.287 118 T C -1.483 173.109 174.700 -0.181 0.000 1.007 118 T CA -1.490 60.558 62.100 -0.087 0.000 1.005 118 T CB 1.204 70.049 68.868 -0.039 0.000 1.012 118 T HN 0.081 nan 8.240 nan 0.000 0.530 119 P HA -0.039 nan 4.420 nan 0.000 0.215 119 P C 1.653 178.881 177.300 -0.121 0.000 1.153 119 P CA 1.572 64.614 63.100 -0.096 0.000 0.853 119 P CB -0.312 31.355 31.700 -0.054 0.000 0.788 120 A N -0.774 121.993 122.820 -0.089 0.000 1.930 120 A HA -0.140 4.181 4.320 0.000 0.000 0.217 120 A C 2.319 179.859 177.584 -0.074 0.000 1.175 120 A CA 1.689 53.683 52.037 -0.071 0.000 0.627 120 A CB -1.631 17.343 19.000 -0.045 0.000 0.815 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.529 119.325 119.914 -0.100 0.000 2.358 121 V HA -0.266 3.854 4.120 0.000 0.000 0.246 121 V C 2.402 178.424 176.094 -0.120 0.000 1.047 121 V CA 2.160 64.408 62.300 -0.086 0.000 1.035 121 V CB -1.026 30.756 31.823 -0.067 0.000 0.658 121 V HN 0.865 nan 8.190 nan 0.000 0.452 122 H N 0.310 119.086 119.070 -0.490 0.000 2.319 122 H HA -0.189 4.367 4.556 0.000 0.000 0.299 122 H C 2.248 177.484 175.328 -0.152 0.000 1.092 122 H CA 1.488 57.196 56.048 -0.566 0.000 1.302 122 H CB 0.102 29.392 29.762 -0.787 0.000 1.373 122 H HN 0.413 nan 8.280 nan 0.000 0.497 123 A N 0.192 122.971 122.820 -0.068 0.000 1.902 123 A HA -0.164 4.157 4.320 0.000 0.000 0.217 123 A C 2.605 180.204 177.584 0.025 0.000 1.181 123 A CA 1.733 53.730 52.037 -0.066 0.000 0.623 123 A CB -0.795 18.145 19.000 -0.100 0.000 0.818 123 A HN 0.501 nan 8.150 nan 0.000 0.443 124 S N -0.156 115.562 115.700 0.029 0.000 2.368 124 S HA -0.093 4.377 4.470 0.000 0.000 0.225 124 S C 1.822 176.501 174.600 0.131 0.000 1.030 124 S CA 1.436 59.672 58.200 0.059 0.000 0.999 124 S CB -0.442 62.775 63.200 0.029 0.000 0.844 124 S HN 0.500 nan 8.310 nan 0.000 0.459 125 L N 0.987 122.309 121.223 0.165 0.000 2.093 125 L HA -0.149 4.191 4.340 0.000 0.000 0.208 125 L C 2.379 179.424 176.870 0.291 0.000 1.085 125 L CA 1.362 56.363 54.840 0.267 0.000 0.755 125 L CB -0.522 41.725 42.059 0.315 0.000 0.904 125 L HN 0.259 nan 8.230 nan 0.000 0.435 126 D N 0.179 120.725 120.400 0.242 0.000 2.097 126 D HA -0.186 4.455 4.640 0.000 0.000 0.195 126 D C 2.170 178.549 176.300 0.133 0.000 0.989 126 D CA 1.352 55.471 54.000 0.198 0.000 0.827 126 D CB 0.175 41.089 40.800 0.190 0.000 0.966 126 D HN 0.096 nan 8.370 nan 0.000 0.456 127 K N -0.790 119.681 120.400 0.118 0.000 2.057 127 K HA -0.135 4.186 4.320 0.000 0.000 0.207 127 K C 2.109 178.771 176.600 0.102 0.000 1.049 127 K CA 1.004 57.341 56.287 0.082 0.000 0.931 127 K CB -0.373 32.171 32.500 0.073 0.000 0.714 127 K HN 0.201 nan 8.250 nan 0.000 0.440 128 F N 2.016 121.969 119.950 0.005 0.000 2.075 128 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 128 F C 1.763 177.546 175.800 -0.029 0.000 1.113 128 F CA 1.373 59.362 58.000 -0.020 0.000 1.218 128 F CB -0.319 38.667 39.000 -0.024 0.000 0.984 128 F HN -0.122 nan 8.300 nan 0.000 0.472 129 L N 0.155 121.326 121.223 -0.088 0.000 2.083 129 L HA -0.201 4.139 4.340 0.000 0.000 0.209 129 L C 2.802 179.568 176.870 -0.174 0.000 1.083 129 L CA 1.146 55.872 54.840 -0.190 0.000 0.752 129 L CB -1.291 40.783 42.059 0.025 0.000 0.899 129 L HN 0.292 nan 8.230 nan 0.000 0.433 130 A N -0.671 122.093 122.820 -0.093 0.000 1.972 130 A HA -0.170 4.150 4.320 0.000 0.000 0.219 130 A C 2.510 179.997 177.584 -0.161 0.000 1.169 130 A CA 1.998 53.977 52.037 -0.097 0.000 0.635 130 A CB -0.470 18.502 19.000 -0.047 0.000 0.810 130 A HN 0.382 nan 8.150 nan 0.000 0.446 131 S N -0.488 115.095 115.700 -0.193 0.000 2.368 131 S HA -0.097 4.373 4.470 0.000 0.000 0.224 131 S C 1.887 176.313 174.600 -0.290 0.000 1.029 131 S CA 1.265 59.340 58.200 -0.208 0.000 0.988 131 S CB -0.400 62.698 63.200 -0.170 0.000 0.838 131 S HN 0.341 nan 8.310 nan 0.000 0.462 132 V N 1.881 121.537 119.914 -0.430 0.000 2.295 132 V HA -0.177 3.944 4.120 0.000 0.000 0.246 132 V C 2.446 178.340 176.094 -0.333 0.000 1.049 132 V CA 1.945 63.996 62.300 -0.415 0.000 1.024 132 V CB -0.952 30.554 31.823 -0.528 0.000 0.648 132 V HN 0.428 nan 8.190 nan 0.000 0.447 133 S N -0.375 115.142 115.700 -0.306 0.000 2.370 133 S HA -0.225 4.245 4.470 0.000 0.000 0.226 133 S C 2.074 176.378 174.600 -0.493 0.000 1.033 133 S CA 2.014 59.976 58.200 -0.396 0.000 1.011 133 S CB -0.481 62.588 63.200 -0.219 0.000 0.852 133 S HN 0.694 nan 8.310 nan 0.000 0.457 134 T N 2.107 116.460 114.554 -0.334 0.000 2.684 134 T HA -0.075 4.275 4.350 0.000 0.000 0.267 134 T C 1.946 176.472 174.700 -0.290 0.000 1.036 134 T CA 1.311 63.236 62.100 -0.292 0.000 1.148 134 T CB -0.470 68.282 68.868 -0.194 0.000 0.863 134 T HN 0.185 nan 8.240 nan 0.000 0.436 135 V N 1.650 121.409 119.914 -0.259 0.000 2.295 135 V HA -0.124 3.997 4.120 0.000 0.000 0.246 135 V C 2.508 178.456 176.094 -0.244 0.000 1.049 135 V CA 1.482 63.658 62.300 -0.206 0.000 1.024 135 V CB -0.683 31.038 31.823 -0.171 0.000 0.648 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N 0.638 121.647 121.223 -0.358 0.000 2.187 136 L HA -0.143 4.197 4.340 0.000 0.000 0.213 136 L C 2.326 178.939 176.870 -0.428 0.000 1.100 136 L CA 2.051 56.645 54.840 -0.410 0.000 0.765 136 L CB -0.861 40.860 42.059 -0.563 0.000 0.904 136 L HN 0.630 nan 8.230 nan 0.000 0.437 137 T N -5.553 108.647 114.554 -0.590 0.000 3.054 137 T HA 0.027 4.377 4.350 0.000 0.000 0.255 137 T C 1.784 176.294 174.700 -0.317 0.000 1.035 137 T CA 0.410 62.077 62.100 -0.722 0.000 0.941 137 T CB 0.147 68.378 68.868 -1.061 0.000 1.026 137 T HN 0.315 nan 8.240 nan 0.000 0.533 138 S N 2.097 117.684 115.700 -0.189 0.000 2.440 138 S HA -0.044 4.426 4.470 0.000 0.000 0.238 138 S C 1.566 176.166 174.600 -0.001 0.000 1.010 138 S CA 0.597 58.740 58.200 -0.094 0.000 0.972 138 S CB -0.496 62.653 63.200 -0.085 0.000 0.774 138 S HN 0.573 nan 8.310 nan 0.000 0.501 139 K N -0.575 119.862 120.400 0.062 0.000 2.440 139 K HA 0.280 4.600 4.320 0.000 0.000 0.206 139 K C 0.361 177.009 176.600 0.080 0.000 1.025 139 K CA -0.277 56.056 56.287 0.077 0.000 1.135 139 K CB 0.053 32.587 32.500 0.056 0.000 0.856 139 K HN 0.246 nan 8.250 nan 0.000 0.502 140 Y N 1.832 122.066 120.300 -0.109 0.000 2.224 140 Y HA -0.180 4.370 4.550 0.001 0.000 0.289 140 Y C 1.130 177.016 175.900 -0.023 0.000 1.146 140 Y CA 1.034 59.076 58.100 -0.096 0.000 1.182 140 Y CB 0.104 38.521 38.460 -0.072 0.000 0.983 140 Y HN 0.138 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.160 56.100 0.099 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535