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 3qjb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGLGK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.116 176.094 0.037 0.000 1.182 1 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 4.500 125.755 121.223 0.053 0.000 2.360 2 L HA 0.523 4.864 4.340 0.001 0.000 0.276 2 L C 1.065 177.964 176.870 0.047 0.000 1.121 2 L CA 0.803 55.684 54.840 0.067 0.000 0.845 2 L CB 1.374 43.495 42.059 0.103 0.000 1.143 2 L HN 0.955 nan 8.230 nan 0.000 0.452 3 S N 4.554 120.277 115.700 0.038 0.000 2.645 3 S HA 0.460 4.930 4.470 0.001 0.000 0.266 3 S C -1.807 172.807 174.600 0.024 0.000 1.258 3 S CA -1.063 57.152 58.200 0.026 0.000 0.990 3 S CB 0.680 63.891 63.200 0.018 0.000 0.967 3 S HN 0.490 nan 8.310 nan 0.000 0.556 4 P HA -0.074 nan 4.420 nan 0.000 0.216 4 P C 1.605 178.911 177.300 0.010 0.000 1.153 4 P CA 2.068 65.176 63.100 0.013 0.000 0.858 4 P CB -0.305 31.400 31.700 0.009 0.000 0.789 5 A N -0.175 122.650 122.820 0.009 0.000 1.902 5 A HA -0.225 4.096 4.320 0.001 0.000 0.217 5 A C 2.024 179.613 177.584 0.009 0.000 1.181 5 A CA 2.041 54.081 52.037 0.005 0.000 0.623 5 A CB -1.433 17.568 19.000 0.002 0.000 0.818 5 A HN 0.101 nan 8.150 nan 0.000 0.443 6 D N -0.007 120.404 120.400 0.018 0.000 2.104 6 D HA -0.155 4.485 4.640 0.001 0.000 0.194 6 D C 1.917 178.232 176.300 0.025 0.000 0.994 6 D CA 1.598 55.616 54.000 0.031 0.000 0.830 6 D CB -0.296 40.537 40.800 0.055 0.000 0.959 6 D HN 0.523 nan 8.370 nan 0.000 0.452 7 K N 0.093 120.506 120.400 0.023 0.000 2.057 7 K HA -0.071 4.250 4.320 0.001 0.000 0.207 7 K C 2.242 178.837 176.600 -0.008 0.000 1.049 7 K CA 1.196 57.487 56.287 0.008 0.000 0.931 7 K CB -0.217 32.291 32.500 0.014 0.000 0.714 7 K HN 0.043 nan 8.250 nan 0.000 0.440 8 T N 1.580 116.133 114.554 -0.002 0.000 2.652 8 T HA -0.134 4.217 4.350 0.001 0.000 0.267 8 T C 1.595 176.293 174.700 -0.004 0.000 1.039 8 T CA 1.570 63.668 62.100 -0.003 0.000 1.153 8 T CB -0.314 68.553 68.868 -0.001 0.000 0.863 8 T HN 0.202 nan 8.240 nan 0.000 0.428 9 N N 0.813 119.510 118.700 -0.004 0.000 2.120 9 N HA -0.065 4.675 4.740 0.001 0.000 0.188 9 N C 1.974 177.480 175.510 -0.007 0.000 1.024 9 N CA 0.782 53.828 53.050 -0.006 0.000 0.852 9 N CB -0.816 37.666 38.487 -0.008 0.000 1.003 9 N HN 0.209 nan 8.380 nan 0.000 0.424 10 V N 1.613 121.516 119.914 -0.017 0.000 2.358 10 V HA -0.177 3.943 4.120 0.001 0.000 0.246 10 V C 2.158 178.263 176.094 0.017 0.000 1.047 10 V CA 1.436 63.713 62.300 -0.039 0.000 1.035 10 V CB -0.352 31.358 31.823 -0.187 0.000 0.658 10 V HN 0.310 nan 8.190 nan 0.000 0.452 11 K N 0.327 120.723 120.400 -0.006 0.000 2.057 11 K HA -0.136 4.185 4.320 0.001 0.000 0.207 11 K C 2.327 178.959 176.600 0.054 0.000 1.049 11 K CA 1.478 57.778 56.287 0.023 0.000 0.931 11 K CB -0.423 32.072 32.500 -0.008 0.000 0.714 11 K HN 0.474 nan 8.250 nan 0.000 0.440 12 A N 1.682 124.518 122.820 0.028 0.000 1.877 12 A HA -0.141 4.180 4.320 0.001 0.000 0.216 12 A C 2.411 180.010 177.584 0.026 0.000 1.186 12 A CA 1.928 53.980 52.037 0.025 0.000 0.620 12 A CB -0.752 18.254 19.000 0.010 0.000 0.822 12 A HN 0.336 nan 8.150 nan 0.000 0.443 13 A N -1.504 121.318 122.820 0.003 0.000 1.877 13 A HA -0.179 4.141 4.320 0.001 0.000 0.216 13 A C 2.004 179.539 177.584 -0.083 0.000 1.186 13 A CA 1.420 53.422 52.037 -0.060 0.000 0.620 13 A CB -0.994 17.933 19.000 -0.120 0.000 0.822 13 A HN 0.744 nan 8.150 nan 0.000 0.443 14 W N -0.119 121.173 121.300 -0.013 0.000 2.425 14 W HA 0.060 4.720 4.660 0.001 0.000 0.277 14 W C 2.437 178.954 176.519 -0.003 0.000 1.231 14 W CA 0.796 58.136 57.345 -0.009 0.000 1.248 14 W CB -0.245 29.181 29.460 -0.057 0.000 1.117 14 W HN 0.420 nan 8.180 nan 0.000 0.568 15 G N 0.296 109.205 108.800 0.182 0.000 2.418 15 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 15 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 15 G C 1.648 176.602 174.900 0.090 0.000 1.158 15 G CA 0.840 46.007 45.100 0.112 0.000 0.771 15 G HN 0.010 nan 8.290 nan 0.000 0.545 16 K N 0.358 120.798 120.400 0.066 0.000 2.155 16 K HA 0.073 4.393 4.320 0.001 0.000 0.203 16 K C 2.603 179.248 176.600 0.075 0.000 1.052 16 K CA 0.390 56.711 56.287 0.057 0.000 0.948 16 K CB -0.739 31.782 32.500 0.036 0.000 0.728 16 K HN 0.273 nan 8.250 nan 0.000 0.448 17 V N 0.786 120.738 119.914 0.062 0.000 2.392 17 V HA -0.195 3.926 4.120 0.001 0.000 0.249 17 V C 1.743 177.889 176.094 0.088 0.000 1.059 17 V CA 1.611 63.952 62.300 0.068 0.000 1.051 17 V CB -1.254 30.555 31.823 -0.024 0.000 0.658 17 V HN 0.576 nan 8.190 nan 0.000 0.455 18 G N 0.214 109.087 108.800 0.122 0.000 2.627 18 G HA2 -0.331 3.629 3.960 0.001 0.000 0.312 18 G HA3 -0.331 3.629 3.960 0.001 0.000 0.312 18 G C 0.999 175.908 174.900 0.015 0.000 1.299 18 G CA 0.641 45.787 45.100 0.077 0.000 0.989 18 G HN 1.185 nan 8.290 nan 0.000 0.547 19 A N -1.016 121.753 122.820 -0.084 0.000 2.239 19 A HA 0.177 4.498 4.320 0.001 0.000 0.209 19 A C 1.666 179.065 177.584 -0.309 0.000 1.171 19 A CA 1.695 53.626 52.037 -0.176 0.000 0.768 19 A CB -0.499 18.379 19.000 -0.203 0.000 0.790 19 A HN 0.691 nan 8.150 nan 0.000 0.478 20 H N -0.797 118.097 119.070 -0.294 0.000 2.547 20 H HA 0.170 4.727 4.556 0.001 0.000 0.266 20 H C 2.291 177.229 175.328 -0.650 0.000 0.988 20 H CA 0.652 56.349 56.048 -0.585 0.000 1.147 20 H CB -0.049 29.082 29.762 -1.051 0.000 1.365 20 H HN 0.580 nan 8.280 nan 0.000 0.589 21 A N 1.093 123.806 122.820 -0.177 0.000 1.903 21 A HA -0.189 4.131 4.320 0.001 0.000 0.219 21 A C 2.791 180.430 177.584 0.091 0.000 1.191 21 A CA 1.809 53.910 52.037 0.107 0.000 0.638 21 A CB -1.171 18.012 19.000 0.304 0.000 0.823 21 A HN 0.467 nan 8.150 nan 0.000 0.451 22 G N -0.574 108.235 108.800 0.016 0.000 2.421 22 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 22 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 22 G C 1.390 176.323 174.900 0.055 0.000 1.171 22 G CA 1.086 46.209 45.100 0.038 0.000 0.775 22 G HN 0.677 nan 8.290 nan 0.000 0.543 23 E N -0.280 119.926 120.200 0.010 0.000 2.058 23 E HA -0.159 4.191 4.350 0.001 0.000 0.194 23 E C 2.206 178.931 176.600 0.208 0.000 0.997 23 E CA 1.206 57.652 56.400 0.076 0.000 0.801 23 E CB -0.367 29.369 29.700 0.060 0.000 0.746 23 E HN 0.714 nan 8.360 nan 0.000 0.450 24 Y N 0.334 120.637 120.300 0.005 0.000 2.242 24 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 24 Y C 2.705 178.631 175.900 0.045 0.000 1.137 24 Y CA 0.095 58.179 58.100 -0.025 0.000 1.181 24 Y CB -0.298 38.115 38.460 -0.079 0.000 0.989 24 Y HN 0.171 nan 8.280 nan 0.000 0.527 25 G N 0.298 109.250 108.800 0.253 0.000 2.446 25 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 25 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 25 G C 1.861 176.826 174.900 0.109 0.000 1.168 25 G CA 1.046 46.255 45.100 0.182 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.551 26 A N 0.735 123.619 122.820 0.107 0.000 1.908 26 A HA -0.096 4.225 4.320 0.001 0.000 0.218 26 A C 2.178 179.797 177.584 0.060 0.000 1.181 26 A CA 2.142 54.226 52.037 0.079 0.000 0.627 26 A CB -0.553 18.492 19.000 0.075 0.000 0.818 26 A HN 0.513 nan 8.150 nan 0.000 0.445 27 E N -0.192 120.061 120.200 0.089 0.000 2.077 27 E HA -0.138 4.213 4.350 0.001 0.000 0.193 27 E C 2.104 178.704 176.600 -0.001 0.000 0.989 27 E CA 1.111 57.554 56.400 0.071 0.000 0.800 27 E CB -0.270 29.493 29.700 0.105 0.000 0.746 27 E HN 0.543 nan 8.360 nan 0.000 0.452 28 A N 0.979 123.794 122.820 -0.007 0.000 1.898 28 A HA -0.133 4.187 4.320 0.001 0.000 0.216 28 A C 2.202 179.692 177.584 -0.156 0.000 1.181 28 A CA 1.102 53.104 52.037 -0.058 0.000 0.620 28 A CB -0.645 18.350 19.000 -0.008 0.000 0.819 28 A HN 0.304 nan 8.150 nan 0.000 0.442 29 L N -0.785 120.315 121.223 -0.204 0.000 2.012 29 L HA -0.244 4.096 4.340 0.001 0.000 0.210 29 L C 2.691 179.129 176.870 -0.719 0.000 1.073 29 L CA 2.027 56.549 54.840 -0.530 0.000 0.748 29 L CB -0.550 41.282 42.059 -0.379 0.000 0.891 29 L HN 0.601 nan 8.230 nan 0.000 0.431 30 E N 0.305 120.364 120.200 -0.233 0.000 2.085 30 E HA -0.253 4.097 4.350 0.001 0.000 0.194 30 E C 2.353 178.916 176.600 -0.062 0.000 0.994 30 E CA 1.214 57.605 56.400 -0.015 0.000 0.801 30 E CB 0.077 29.846 29.700 0.115 0.000 0.743 30 E HN 0.348 nan 8.360 nan 0.000 0.453 31 R N -0.075 120.365 120.500 -0.101 0.000 2.096 31 R HA -0.136 4.205 4.340 0.001 0.000 0.235 31 R C 2.538 178.781 176.300 -0.095 0.000 1.127 31 R CA 1.713 57.759 56.100 -0.090 0.000 0.968 31 R CB -0.327 29.917 30.300 -0.094 0.000 0.861 31 R HN 0.353 nan 8.270 nan 0.000 0.440 32 M N 0.031 119.537 119.600 -0.157 0.000 2.099 32 M HA -0.151 4.329 4.480 0.001 0.000 0.262 32 M C 1.354 177.669 176.300 0.025 0.000 1.067 32 M CA 1.736 57.018 55.300 -0.030 0.000 1.124 32 M CB -0.012 32.471 32.600 -0.196 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.789 120.762 119.950 0.037 0.000 2.134 33 F HA -0.179 4.349 4.527 0.000 0.000 0.299 33 F C 2.108 177.912 175.800 0.006 0.000 1.097 33 F CA 1.250 59.261 58.000 0.019 0.000 1.264 33 F CB -1.220 37.760 39.000 -0.034 0.000 1.001 33 F HN 0.162 nan 8.300 nan 0.000 0.479 34 L N -1.493 119.814 121.223 0.140 0.000 2.095 34 L HA -0.133 4.208 4.340 0.001 0.000 0.204 34 L C 2.400 179.222 176.870 -0.080 0.000 1.080 34 L CA 1.142 56.002 54.840 0.033 0.000 0.759 34 L CB -0.764 41.297 42.059 0.003 0.000 0.914 34 L HN 0.019 nan 8.230 nan 0.000 0.439 35 S N -0.890 114.681 115.700 -0.215 0.000 2.395 35 S HA 0.059 4.530 4.470 0.001 0.000 0.225 35 S C 0.479 174.626 174.600 -0.754 0.000 1.027 35 S CA 0.782 58.632 58.200 -0.584 0.000 0.965 35 S CB 0.050 62.691 63.200 -0.931 0.000 0.812 35 S HN 0.207 nan 8.310 nan 0.000 0.482 36 F N 1.328 121.322 119.950 0.073 0.000 2.550 36 F HA 0.360 4.887 4.527 0.000 0.000 0.348 36 F C -2.055 173.816 175.800 0.120 0.000 1.219 36 F CA -2.060 55.990 58.000 0.083 0.000 1.203 36 F CB 1.405 40.449 39.000 0.073 0.000 1.436 36 F HN -0.020 nan 8.300 nan 0.000 0.541 37 P HA -0.169 nan 4.420 nan 0.000 0.221 37 P C 1.670 179.084 177.300 0.191 0.000 1.145 37 P CA 1.467 64.673 63.100 0.177 0.000 0.795 37 P CB -0.236 31.526 31.700 0.104 0.000 0.775 38 T N -2.472 112.200 114.554 0.197 0.000 2.849 38 T HA -0.163 4.188 4.350 0.001 0.000 0.270 38 T C 1.746 176.589 174.700 0.238 0.000 1.066 38 T CA 2.074 64.276 62.100 0.171 0.000 1.130 38 T CB -1.851 67.106 68.868 0.150 0.000 0.864 38 T HN 0.269 nan 8.240 nan 0.000 0.481 39 T N -0.044 114.709 114.554 0.330 0.000 3.007 39 T HA 0.055 4.406 4.350 0.001 0.000 0.270 39 T C 1.773 176.820 174.700 0.578 0.000 1.107 39 T CA 0.608 62.989 62.100 0.469 0.000 1.118 39 T CB -0.451 68.669 68.868 0.419 0.000 0.889 39 T HN 0.465 nan 8.240 nan 0.000 0.506 40 K N 1.323 121.950 120.400 0.379 0.000 2.283 40 K HA -0.049 4.271 4.320 0.001 0.000 0.202 40 K C 2.583 179.301 176.600 0.197 0.000 1.048 40 K CA 1.542 57.962 56.287 0.221 0.000 0.948 40 K CB -0.420 32.110 32.500 0.049 0.000 0.742 40 K HN 0.678 nan 8.250 nan 0.000 0.458 41 T N -1.828 112.792 114.554 0.111 0.000 3.007 41 T HA -0.131 4.220 4.350 0.001 0.000 0.270 41 T C 1.527 176.119 174.700 -0.180 0.000 1.107 41 T CA 0.749 62.811 62.100 -0.064 0.000 1.118 41 T CB -0.339 68.432 68.868 -0.161 0.000 0.889 41 T HN 0.180 nan 8.240 nan 0.000 0.506 42 Y N 0.386 120.646 120.300 -0.067 0.000 2.561 42 Y HA 0.324 4.875 4.550 0.001 0.000 0.291 42 Y C 0.527 176.034 175.900 -0.655 0.000 1.141 42 Y CA -0.249 57.610 58.100 -0.402 0.000 1.303 42 Y CB -0.143 37.934 38.460 -0.639 0.000 1.015 42 Y HN 0.273 nan 8.280 nan 0.000 0.547 43 F N 0.043 119.968 119.950 -0.041 0.000 2.739 43 F HA 0.337 4.864 4.527 0.001 0.000 0.345 43 F C -1.756 173.999 175.800 -0.076 0.000 1.373 43 F CA -2.401 55.442 58.000 -0.262 0.000 1.160 43 F CB 0.363 38.942 39.000 -0.701 0.000 1.137 43 F HN -0.115 nan 8.300 nan 0.000 0.524 44 P HA -0.197 nan 4.420 nan 0.000 0.220 44 P C 1.128 178.576 177.300 0.246 0.000 1.148 44 P CA 1.667 64.875 63.100 0.180 0.000 0.803 44 P CB -0.126 31.660 31.700 0.142 0.000 0.782 45 H N -2.631 116.564 119.070 0.210 0.000 2.539 45 H HA 0.247 4.804 4.556 0.001 0.000 0.269 45 H C 0.118 175.617 175.328 0.286 0.000 0.980 45 H CA -0.686 55.488 56.048 0.210 0.000 1.152 45 H CB -1.134 28.736 29.762 0.181 0.000 1.407 45 H HN 0.107 nan 8.280 nan 0.000 0.564 46 F N 1.742 121.546 119.950 -0.243 0.000 2.399 46 F HA 0.185 4.713 4.527 0.001 0.000 0.334 46 F C 0.488 176.220 175.800 -0.113 0.000 1.097 46 F CA -1.272 56.615 58.000 -0.189 0.000 1.076 46 F CB 1.426 40.307 39.000 -0.198 0.000 1.162 46 F HN -0.012 nan 8.300 nan 0.000 0.495 47 D N 3.655 124.070 120.400 0.026 0.000 2.295 47 D HA 0.181 4.822 4.640 0.001 0.000 0.248 47 D C 0.203 176.511 176.300 0.013 0.000 1.154 47 D CA 0.096 54.101 54.000 0.009 0.000 0.857 47 D CB 0.915 41.706 40.800 -0.015 0.000 1.117 47 D HN 0.474 nan 8.370 nan 0.000 0.468 48 L N 2.550 123.752 121.223 -0.036 0.000 2.628 48 L HA 0.108 4.448 4.340 0.001 0.000 0.229 48 L C 1.043 177.920 176.870 0.011 0.000 1.137 48 L CA -0.289 54.493 54.840 -0.096 0.000 0.909 48 L CB -0.321 41.511 42.059 -0.378 0.000 1.137 48 L HN 0.319 nan 8.230 nan 0.000 0.470 49 S N -1.788 113.928 115.700 0.027 0.000 2.589 49 S HA 0.013 4.484 4.470 0.001 0.000 0.265 49 S C 0.091 174.752 174.600 0.101 0.000 1.342 49 S CA -0.477 57.763 58.200 0.066 0.000 1.005 49 S CB 0.487 63.718 63.200 0.050 0.000 0.909 49 S HN 0.275 nan 8.310 nan 0.000 0.555 50 H N 0.523 119.616 119.070 0.037 0.000 3.001 50 H HA 0.375 4.932 4.556 0.001 0.000 0.334 50 H C 1.604 176.952 175.328 0.035 0.000 1.034 50 H CA 1.677 57.750 56.048 0.041 0.000 1.420 50 H CB -0.209 29.572 29.762 0.032 0.000 1.405 50 H HN 1.191 nan 8.280 nan 0.000 0.593 51 G N 3.053 111.587 108.800 -0.443 0.000 2.157 51 G HA2 -0.306 3.654 3.960 0.001 0.000 0.248 51 G HA3 -0.306 3.654 3.960 0.001 0.000 0.248 51 G C 0.405 175.235 174.900 -0.116 0.000 0.979 51 G CA 0.384 45.314 45.100 -0.283 0.000 0.650 51 G HN 0.892 nan 8.290 nan 0.000 0.529 52 S N 0.334 115.990 115.700 -0.073 0.000 2.525 52 S HA 0.562 5.033 4.470 0.001 0.000 0.285 52 S C 1.879 176.453 174.600 -0.043 0.000 1.283 52 S CA 0.701 58.878 58.200 -0.039 0.000 1.072 52 S CB 0.982 64.179 63.200 -0.005 0.000 0.867 52 S HN 1.663 nan 8.310 nan 0.000 0.492 53 A N 4.650 127.437 122.820 -0.055 0.000 2.019 53 A HA -0.116 4.205 4.320 0.001 0.000 0.219 53 A C 2.090 179.632 177.584 -0.071 0.000 1.164 53 A CA 1.677 53.681 52.037 -0.055 0.000 0.644 53 A CB -0.563 18.403 19.000 -0.056 0.000 0.805 53 A HN 0.929 nan 8.150 nan 0.000 0.449 54 Q N -0.727 118.994 119.800 -0.132 0.000 2.083 54 Q HA -0.046 4.295 4.340 0.001 0.000 0.198 54 Q C 2.062 178.047 176.000 -0.025 0.000 0.969 54 Q CA 1.480 57.124 55.803 -0.266 0.000 0.838 54 Q CB -0.264 28.053 28.738 -0.702 0.000 0.900 54 Q HN 0.465 nan 8.270 nan 0.000 0.436 55 V N 1.368 121.344 119.914 0.104 0.000 2.358 55 V HA -0.280 3.840 4.120 0.001 0.000 0.246 55 V C 2.240 178.415 176.094 0.135 0.000 1.047 55 V CA 1.945 64.379 62.300 0.223 0.000 1.035 55 V CB -0.561 31.386 31.823 0.207 0.000 0.658 55 V HN 0.335 nan 8.190 nan 0.000 0.452 56 K N 0.573 121.010 120.400 0.062 0.000 2.032 56 K HA -0.178 4.142 4.320 0.001 0.000 0.209 56 K C 2.162 178.797 176.600 0.058 0.000 1.048 56 K CA 1.911 58.224 56.287 0.043 0.000 0.927 56 K CB -0.672 31.832 32.500 0.006 0.000 0.712 56 K HN 0.468 nan 8.250 nan 0.000 0.441 57 G N 1.419 110.249 108.800 0.050 0.000 2.418 57 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 57 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 57 G C 1.411 176.375 174.900 0.107 0.000 1.158 57 G CA 0.807 45.941 45.100 0.056 0.000 0.771 57 G HN 0.320 nan 8.290 nan 0.000 0.545 58 L N 1.604 122.932 121.223 0.175 0.000 2.056 58 L HA 0.200 4.541 4.340 0.001 0.000 0.207 58 L C 2.796 179.767 176.870 0.168 0.000 1.078 58 L CA 2.178 57.158 54.840 0.233 0.000 0.749 58 L CB -1.010 41.285 42.059 0.392 0.000 0.901 58 L HN 0.163 nan 8.230 nan 0.000 0.433 59 G N -0.258 108.625 108.800 0.139 0.000 2.469 59 G HA2 -0.357 3.603 3.960 0.001 0.000 0.219 59 G HA3 -0.357 3.603 3.960 0.001 0.000 0.219 59 G C 1.703 176.665 174.900 0.103 0.000 1.150 59 G CA 0.996 46.163 45.100 0.112 0.000 0.763 59 G HN 0.386 nan 8.290 nan 0.000 0.561 60 K N 1.172 121.623 120.400 0.085 0.000 2.026 60 K HA -0.079 4.241 4.320 0.001 0.000 0.208 60 K C 2.352 178.991 176.600 0.064 0.000 1.048 60 K CA 1.548 57.873 56.287 0.062 0.000 0.929 60 K CB -0.422 32.104 32.500 0.043 0.000 0.713 60 K HN 0.299 nan 8.250 nan 0.000 0.439 61 K N 0.432 120.882 120.400 0.083 0.000 2.057 61 K HA -0.074 4.247 4.320 0.001 0.000 0.207 61 K C 2.196 178.849 176.600 0.087 0.000 1.049 61 K CA 1.341 57.679 56.287 0.085 0.000 0.931 61 K CB -0.145 32.422 32.500 0.111 0.000 0.714 61 K HN -0.057 nan 8.250 nan 0.000 0.440 62 V N 1.601 121.581 119.914 0.109 0.000 2.287 62 V HA -0.298 3.823 4.120 0.001 0.000 0.248 62 V C 2.402 178.542 176.094 0.076 0.000 1.053 62 V CA 2.138 64.502 62.300 0.107 0.000 1.027 62 V CB -0.769 31.127 31.823 0.122 0.000 0.646 62 V HN 0.385 nan 8.190 nan 0.000 0.447 63 A N -0.219 122.649 122.820 0.080 0.000 1.908 63 A HA -0.282 4.039 4.320 0.001 0.000 0.218 63 A C 2.001 179.537 177.584 -0.079 0.000 1.181 63 A CA 2.151 54.207 52.037 0.033 0.000 0.627 63 A CB -0.704 18.352 19.000 0.093 0.000 0.818 63 A HN 0.543 nan 8.150 nan 0.000 0.445 64 D N -0.054 120.330 120.400 -0.027 0.000 2.123 64 D HA -0.068 4.573 4.640 0.001 0.000 0.196 64 D C 2.227 178.501 176.300 -0.044 0.000 0.992 64 D CA 1.540 55.516 54.000 -0.039 0.000 0.833 64 D CB -0.396 40.403 40.800 -0.001 0.000 0.954 64 D HN 0.432 nan 8.370 nan 0.000 0.455 65 A N 0.404 123.216 122.820 -0.013 0.000 1.898 65 A HA -0.101 4.220 4.320 0.001 0.000 0.216 65 A C 2.387 179.953 177.584 -0.030 0.000 1.181 65 A CA 0.850 52.884 52.037 -0.004 0.000 0.620 65 A CB -0.702 18.314 19.000 0.027 0.000 0.819 65 A HN 0.214 nan 8.150 nan 0.000 0.442 66 L N -0.086 121.098 121.223 -0.066 0.000 2.093 66 L HA -0.149 4.191 4.340 0.001 0.000 0.208 66 L C 2.992 179.728 176.870 -0.223 0.000 1.085 66 L CA 1.792 56.586 54.840 -0.076 0.000 0.755 66 L CB -0.845 41.160 42.059 -0.090 0.000 0.904 66 L HN 0.657 nan 8.230 nan 0.000 0.435 67 T N -3.556 110.777 114.554 -0.369 0.000 2.904 67 T HA -0.149 4.202 4.350 0.001 0.000 0.267 67 T C 1.653 176.262 174.700 -0.151 0.000 1.059 67 T CA 1.302 63.175 62.100 -0.377 0.000 1.137 67 T CB -0.416 68.249 68.868 -0.337 0.000 0.879 67 T HN 0.193 nan 8.240 nan 0.000 0.467 68 N N 2.344 121.010 118.700 -0.057 0.000 2.120 68 N HA 0.016 4.757 4.740 0.001 0.000 0.188 68 N C 2.115 177.689 175.510 0.107 0.000 1.024 68 N CA 1.681 54.764 53.050 0.054 0.000 0.852 68 N CB -0.768 37.747 38.487 0.048 0.000 1.003 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 A N -0.025 122.846 122.820 0.086 0.000 1.902 69 A HA -0.071 4.249 4.320 0.001 0.000 0.217 69 A C 2.446 180.159 177.584 0.214 0.000 1.181 69 A CA 1.661 53.798 52.037 0.167 0.000 0.623 69 A CB -0.927 18.176 19.000 0.172 0.000 0.818 69 A HN 0.180 nan 8.150 nan 0.000 0.443 70 V N -0.205 119.767 119.914 0.097 0.000 2.343 70 V HA -0.243 3.878 4.120 0.001 0.000 0.247 70 V C 3.003 179.051 176.094 -0.077 0.000 1.051 70 V CA 1.956 64.204 62.300 -0.086 0.000 1.036 70 V CB -1.131 30.504 31.823 -0.313 0.000 0.654 70 V HN 0.609 nan 8.190 nan 0.000 0.451 71 A N -1.724 121.034 122.820 -0.105 0.000 2.067 71 A HA -0.131 4.189 4.320 0.001 0.000 0.219 71 A C 1.426 178.762 177.584 -0.414 0.000 1.158 71 A CA 1.118 53.014 52.037 -0.236 0.000 0.661 71 A CB -0.358 18.496 19.000 -0.243 0.000 0.801 71 A HN 0.704 nan 8.150 nan 0.000 0.452 72 H N -1.246 117.828 119.070 0.007 0.000 2.551 72 H HA 0.224 4.781 4.556 0.001 0.000 0.238 72 H C 0.822 176.171 175.328 0.035 0.000 1.345 72 H CA -0.065 55.992 56.048 0.014 0.000 1.105 72 H CB 0.563 30.328 29.762 0.006 0.000 1.805 72 H HN 0.175 nan 8.280 nan 0.000 0.553 73 V N 0.429 120.403 119.914 0.099 0.000 2.809 73 V HA -0.135 3.986 4.120 0.001 0.000 0.256 73 V C 1.074 177.229 176.094 0.102 0.000 1.080 73 V CA 1.695 64.070 62.300 0.125 0.000 1.102 73 V CB 0.148 32.034 31.823 0.105 0.000 0.705 73 V HN 0.416 nan 8.190 nan 0.000 0.475 74 D N -0.331 120.118 120.400 0.081 0.000 2.328 74 D HA 0.077 4.718 4.640 0.001 0.000 0.221 74 D C 0.336 176.671 176.300 0.058 0.000 1.072 74 D CA 0.453 54.490 54.000 0.062 0.000 0.850 74 D CB 0.510 41.339 40.800 0.047 0.000 0.922 74 D HN 0.511 nan 8.370 nan 0.000 0.516 75 D N -0.329 120.115 120.400 0.074 0.000 2.865 75 D HA 0.144 4.784 4.640 0.001 0.000 0.347 75 D C 1.468 177.790 176.300 0.035 0.000 1.498 75 D CA -0.053 53.977 54.000 0.049 0.000 0.787 75 D CB 0.193 41.027 40.800 0.058 0.000 1.190 75 D HN -0.159 nan 8.370 nan 0.000 0.445 76 M N -0.064 119.558 119.600 0.037 0.000 2.175 76 M HA 0.026 4.506 4.480 0.001 0.000 0.264 76 M C -0.844 175.441 176.300 -0.024 0.000 1.063 76 M CA 1.392 56.702 55.300 0.016 0.000 1.119 76 M CB -1.071 31.536 32.600 0.012 0.000 1.377 76 M HN 0.050 nan 8.290 nan 0.000 0.415 77 P HA -0.135 nan 4.420 nan 0.000 0.215 77 P C 0.936 178.210 177.300 -0.043 0.000 1.153 77 P CA 1.377 64.451 63.100 -0.043 0.000 0.853 77 P CB -0.153 31.526 31.700 -0.034 0.000 0.788 78 N N -0.347 118.331 118.700 -0.037 0.000 2.106 78 N HA -0.119 4.622 4.740 0.001 0.000 0.188 78 N C 1.647 177.120 175.510 -0.061 0.000 1.029 78 N CA 1.542 54.565 53.050 -0.046 0.000 0.848 78 N CB -0.932 37.527 38.487 -0.046 0.000 1.007 78 N HN -0.086 nan 8.380 nan 0.000 0.423 79 A N 0.361 123.142 122.820 -0.065 0.000 1.908 79 A HA -0.047 4.273 4.320 0.001 0.000 0.218 79 A C 1.886 179.439 177.584 -0.052 0.000 1.181 79 A CA 1.171 53.162 52.037 -0.078 0.000 0.627 79 A CB -0.661 18.314 19.000 -0.042 0.000 0.818 79 A HN 0.385 nan 8.150 nan 0.000 0.445 80 L N 0.581 121.776 121.223 -0.047 0.000 2.700 80 L HA 0.040 4.381 4.340 0.001 0.000 0.234 80 L C 2.292 179.129 176.870 -0.055 0.000 1.156 80 L CA 0.545 55.356 54.840 -0.050 0.000 0.946 80 L CB -0.079 41.937 42.059 -0.072 0.000 1.216 80 L HN 0.555 nan 8.230 nan 0.000 0.493 81 S N 0.569 116.237 115.700 -0.053 0.000 2.368 81 S HA -0.214 4.256 4.470 0.001 0.000 0.225 81 S C 2.171 176.741 174.600 -0.051 0.000 1.030 81 S CA 1.036 59.203 58.200 -0.056 0.000 0.999 81 S CB -0.207 62.966 63.200 -0.045 0.000 0.844 81 S HN 0.380 nan 8.310 nan 0.000 0.459 82 A N 1.675 124.476 122.820 -0.032 0.000 1.930 82 A HA 0.215 4.536 4.320 0.001 0.000 0.217 82 A C 2.335 179.916 177.584 -0.005 0.000 1.175 82 A CA 1.235 53.261 52.037 -0.019 0.000 0.627 82 A CB -0.770 18.226 19.000 -0.007 0.000 0.815 82 A HN 0.545 nan 8.150 nan 0.000 0.443 83 L N 0.342 121.576 121.223 0.018 0.000 2.156 83 L HA -0.147 4.194 4.340 0.001 0.000 0.208 83 L C 3.003 179.946 176.870 0.122 0.000 1.095 83 L CA 1.411 56.315 54.840 0.106 0.000 0.770 83 L CB -0.336 41.783 42.059 0.099 0.000 0.914 83 L HN 0.619 nan 8.230 nan 0.000 0.439 84 S N -1.195 114.485 115.700 -0.034 0.000 2.383 84 S HA -0.175 4.296 4.470 0.001 0.000 0.227 84 S C 1.552 176.009 174.600 -0.237 0.000 1.026 84 S CA 1.070 59.192 58.200 -0.129 0.000 0.981 84 S CB -0.355 62.743 63.200 -0.170 0.000 0.818 84 S HN 0.343 nan 8.310 nan 0.000 0.472 85 D N 1.698 121.949 120.400 -0.249 0.000 2.097 85 D HA -0.043 4.598 4.640 0.001 0.000 0.195 85 D C 1.921 178.034 176.300 -0.311 0.000 0.989 85 D CA 1.055 54.796 54.000 -0.432 0.000 0.827 85 D CB -0.596 40.105 40.800 -0.165 0.000 0.966 85 D HN 0.362 nan 8.370 nan 0.000 0.456 86 L N 0.501 121.654 121.223 -0.117 0.000 1.989 86 L HA -0.198 4.143 4.340 0.001 0.000 0.211 86 L C 2.069 178.855 176.870 -0.139 0.000 1.071 86 L CA 1.979 56.759 54.840 -0.100 0.000 0.749 86 L CB -0.613 41.392 42.059 -0.090 0.000 0.890 86 L HN 0.052 nan 8.230 nan 0.000 0.431 87 H N -0.981 118.038 119.070 -0.085 0.000 2.428 87 H HA 0.087 4.643 4.556 0.001 0.000 0.296 87 H C 2.036 177.312 175.328 -0.087 0.000 1.062 87 H CA 1.330 57.371 56.048 -0.011 0.000 1.350 87 H CB -0.216 29.638 29.762 0.155 0.000 1.403 87 H HN 0.520 nan 8.280 nan 0.000 0.533 88 A N -0.023 122.647 122.820 -0.250 0.000 1.850 88 A HA -0.079 4.241 4.320 0.001 0.000 0.212 88 A C 1.769 179.151 177.584 -0.338 0.000 1.208 88 A CA 1.179 52.761 52.037 -0.758 0.000 0.609 88 A CB -0.597 17.673 19.000 -1.217 0.000 0.860 88 A HN 0.514 nan 8.150 nan 0.000 0.448 89 H N -0.967 117.970 119.070 -0.222 0.000 2.333 89 H HA -0.005 4.552 4.556 0.001 0.000 0.302 89 H C 2.169 177.473 175.328 -0.039 0.000 1.075 89 H CA 1.465 57.452 56.048 -0.102 0.000 1.348 89 H CB 0.151 29.865 29.762 -0.079 0.000 1.393 89 H HN 0.457 nan 8.280 nan 0.000 0.509 90 K N 0.942 121.389 120.400 0.079 0.000 2.099 90 K HA 0.026 4.346 4.320 0.001 0.000 0.203 90 K C 1.810 178.426 176.600 0.027 0.000 1.047 90 K CA 0.441 56.750 56.287 0.038 0.000 0.963 90 K CB 0.297 32.798 32.500 0.003 0.000 0.759 90 K HN 0.162 nan 8.250 nan 0.000 0.451 91 L N 0.467 121.693 121.223 0.005 0.000 2.375 91 L HA 0.136 4.477 4.340 0.001 0.000 0.215 91 L C 0.247 177.215 176.870 0.164 0.000 1.108 91 L CA -0.052 54.807 54.840 0.031 0.000 0.830 91 L CB 0.031 42.037 42.059 -0.089 0.000 0.959 91 L HN 0.184 nan 8.230 nan 0.000 0.457 92 R N -0.024 120.593 120.500 0.195 0.000 3.525 92 R HA -0.127 4.214 4.340 0.001 0.000 0.276 92 R C -0.498 176.060 176.300 0.431 0.000 1.116 92 R CA 0.183 56.485 56.100 0.337 0.000 0.745 92 R CB -2.753 27.699 30.300 0.254 0.000 1.185 92 R HN 0.118 nan 8.270 nan 0.000 0.454 93 V N 1.846 121.979 119.914 0.364 0.000 2.479 93 V HA -0.021 4.099 4.120 0.001 0.000 0.281 93 V C 0.966 177.257 176.094 0.327 0.000 1.031 93 V CA -0.022 62.382 62.300 0.172 0.000 1.038 93 V CB 0.806 32.580 31.823 -0.081 0.000 0.981 93 V HN 0.127 nan 8.190 nan 0.000 0.478 94 D N 8.718 129.262 120.400 0.240 0.000 2.533 94 D HA 0.043 4.684 4.640 0.001 0.000 0.236 94 D C -1.087 175.326 176.300 0.187 0.000 1.137 94 D CA -0.915 53.182 54.000 0.160 0.000 0.867 94 D CB 0.876 41.764 40.800 0.147 0.000 1.170 94 D HN 0.335 nan 8.370 nan 0.000 0.474 95 P HA -0.156 nan 4.420 nan 0.000 0.218 95 P C 1.374 178.812 177.300 0.230 0.000 1.148 95 P CA 0.576 63.850 63.100 0.291 0.000 0.822 95 P CB 0.245 31.995 31.700 0.084 0.000 0.784 96 V N 0.905 120.875 119.914 0.094 0.000 2.469 96 V HA -0.228 3.893 4.120 0.001 0.000 0.251 96 V C 2.282 178.372 176.094 -0.007 0.000 1.064 96 V CA 1.929 64.249 62.300 0.033 0.000 1.066 96 V CB -1.391 30.433 31.823 0.002 0.000 0.667 96 V HN 0.152 nan 8.190 nan 0.000 0.461 97 N N -0.252 118.423 118.700 -0.041 0.000 2.381 97 N HA -0.080 4.661 4.740 0.001 0.000 0.182 97 N C 1.604 176.948 175.510 -0.277 0.000 1.025 97 N CA 1.158 54.095 53.050 -0.188 0.000 0.888 97 N CB -0.355 37.976 38.487 -0.261 0.000 0.965 97 N HN 0.491 nan 8.380 nan 0.000 0.438 98 F N 1.721 121.634 119.950 -0.062 0.000 2.171 98 F HA -0.056 4.471 4.527 0.001 0.000 0.300 98 F C 2.191 177.956 175.800 -0.058 0.000 1.090 98 F CA 0.985 58.947 58.000 -0.064 0.000 1.293 98 F CB -0.110 38.850 39.000 -0.066 0.000 1.013 98 F HN -0.032 nan 8.300 nan 0.000 0.486 99 K N 0.255 120.704 120.400 0.082 0.000 2.148 99 K HA -0.114 4.207 4.320 0.001 0.000 0.204 99 K C 1.993 178.564 176.600 -0.048 0.000 1.050 99 K CA 1.147 57.446 56.287 0.020 0.000 0.942 99 K CB -0.377 32.112 32.500 -0.019 0.000 0.724 99 K HN 0.312 nan 8.250 nan 0.000 0.446 100 L N 0.455 121.575 121.223 -0.172 0.000 2.027 100 L HA -0.173 4.168 4.340 0.001 0.000 0.206 100 L C 2.419 179.252 176.870 -0.061 0.000 1.074 100 L CA 0.613 55.262 54.840 -0.319 0.000 0.745 100 L CB -0.471 41.255 42.059 -0.554 0.000 0.898 100 L HN 0.146 nan 8.230 nan 0.000 0.433 101 L N -0.592 120.595 121.223 -0.060 0.000 2.093 101 L HA -0.110 4.231 4.340 0.001 0.000 0.208 101 L C 2.572 179.467 176.870 0.043 0.000 1.085 101 L CA 1.574 56.401 54.840 -0.022 0.000 0.755 101 L CB -0.471 41.544 42.059 -0.074 0.000 0.904 101 L HN 0.063 nan 8.230 nan 0.000 0.435 102 S N -1.163 114.581 115.700 0.073 0.000 2.359 102 S HA -0.285 4.186 4.470 0.001 0.000 0.224 102 S C 1.943 176.627 174.600 0.140 0.000 1.035 102 S CA 1.511 59.779 58.200 0.115 0.000 1.018 102 S CB -0.601 62.670 63.200 0.118 0.000 0.876 102 S HN 0.765 nan 8.310 nan 0.000 0.448 103 H N 0.640 119.745 119.070 0.058 0.000 2.319 103 H HA -0.101 4.456 4.556 0.001 0.000 0.299 103 H C 2.125 177.498 175.328 0.075 0.000 1.092 103 H CA 1.897 57.993 56.048 0.082 0.000 1.302 103 H CB -0.799 29.017 29.762 0.090 0.000 1.373 103 H HN 0.383 nan 8.280 nan 0.000 0.497 104 C N 0.026 119.302 119.300 -0.039 0.000 2.435 104 C HA -0.030 4.431 4.460 0.001 0.000 0.279 104 C C 2.965 177.883 174.990 -0.120 0.000 1.321 104 C CA 0.724 59.669 59.018 -0.122 0.000 1.752 104 C CB -1.145 26.592 27.740 -0.005 0.000 1.959 104 C HN 0.545 nan 8.230 nan 0.000 0.500 105 L N 0.206 121.410 121.223 -0.032 0.000 2.017 105 L HA -0.169 4.172 4.340 0.001 0.000 0.208 105 L C 2.599 179.437 176.870 -0.054 0.000 1.073 105 L CA 1.426 56.273 54.840 0.010 0.000 0.745 105 L CB -0.595 41.541 42.059 0.128 0.000 0.894 105 L HN 0.356 nan 8.230 nan 0.000 0.432 106 L N -1.007 120.189 121.223 -0.045 0.000 2.012 106 L HA -0.233 4.107 4.340 0.001 0.000 0.210 106 L C 2.561 179.215 176.870 -0.360 0.000 1.073 106 L CA 1.086 55.872 54.840 -0.089 0.000 0.748 106 L CB -0.608 41.475 42.059 0.040 0.000 0.891 106 L HN 0.092 nan 8.230 nan 0.000 0.431 107 V N -0.479 119.203 119.914 -0.386 0.000 2.332 107 V HA -0.300 3.820 4.120 0.001 0.000 0.248 107 V C 2.556 178.401 176.094 -0.415 0.000 1.055 107 V CA 2.383 64.419 62.300 -0.442 0.000 1.038 107 V CB -0.765 30.805 31.823 -0.421 0.000 0.651 107 V HN 0.502 nan 8.190 nan 0.000 0.450 108 T N 0.356 114.722 114.554 -0.313 0.000 2.746 108 T HA -0.120 4.231 4.350 0.001 0.000 0.267 108 T C 1.879 176.371 174.700 -0.346 0.000 1.039 108 T CA 1.514 63.453 62.100 -0.268 0.000 1.142 108 T CB -0.278 68.490 68.868 -0.166 0.000 0.866 108 T HN 0.302 nan 8.240 nan 0.000 0.444 109 L N 0.750 121.751 121.223 -0.370 0.000 2.046 109 L HA -0.078 4.263 4.340 0.001 0.000 0.208 109 L C 3.094 179.650 176.870 -0.524 0.000 1.077 109 L CA 1.229 55.840 54.840 -0.382 0.000 0.747 109 L CB -0.742 41.153 42.059 -0.272 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.156 122.415 122.820 -0.934 0.000 1.940 110 A HA -0.178 4.143 4.320 0.001 0.000 0.219 110 A C 2.436 179.670 177.584 -0.584 0.000 1.176 110 A CA 1.778 53.114 52.037 -1.168 0.000 0.631 110 A CB -0.650 17.448 19.000 -1.503 0.000 0.814 110 A HN 0.414 nan 8.150 nan 0.000 0.446 111 A N -2.281 120.225 122.820 -0.523 0.000 2.168 111 A HA -0.048 4.272 4.320 0.001 0.000 0.215 111 A C 1.769 178.991 177.584 -0.602 0.000 1.152 111 A CA 1.237 52.972 52.037 -0.502 0.000 0.716 111 A CB -0.522 18.167 19.000 -0.518 0.000 0.794 111 A HN 0.670 nan 8.150 nan 0.000 0.465 112 H N -1.760 117.070 119.070 -0.399 0.000 3.046 112 H HA 0.335 4.892 4.556 0.001 0.000 0.262 112 H C -0.297 174.909 175.328 -0.204 0.000 1.044 112 H CA 0.141 55.980 56.048 -0.348 0.000 1.209 112 H CB 0.549 29.930 29.762 -0.634 0.000 1.507 112 H HN 0.294 nan 8.280 nan 0.000 0.507 113 L N 3.013 124.176 121.223 -0.099 0.000 2.679 113 L HA 0.214 4.554 4.340 0.001 0.000 0.238 113 L C -1.672 175.196 176.870 -0.003 0.000 1.330 113 L CA -1.407 53.417 54.840 -0.027 0.000 0.935 113 L CB 1.449 43.509 42.059 0.001 0.000 1.243 113 L HN -0.087 nan 8.230 nan 0.000 0.484 114 P HA -0.228 nan 4.420 nan 0.000 0.214 114 P C 1.468 178.788 177.300 0.033 0.000 1.163 114 P CA 1.617 64.714 63.100 -0.004 0.000 0.889 114 P CB 0.469 32.156 31.700 -0.021 0.000 0.790 115 A N -0.269 122.567 122.820 0.027 0.000 1.929 115 A HA -0.147 4.174 4.320 0.001 0.000 0.216 115 A C 2.116 179.725 177.584 0.041 0.000 1.176 115 A CA 1.557 53.611 52.037 0.029 0.000 0.628 115 A CB -1.011 18.000 19.000 0.019 0.000 0.816 115 A HN 0.109 nan 8.150 nan 0.000 0.444 116 E N -1.195 119.036 120.200 0.053 0.000 2.216 116 E HA 0.052 4.402 4.350 0.001 0.000 0.192 116 E C 0.400 177.047 176.600 0.078 0.000 0.988 116 E CA 0.189 56.619 56.400 0.051 0.000 0.834 116 E CB -0.205 29.519 29.700 0.040 0.000 0.772 116 E HN 0.521 nan 8.360 nan 0.000 0.479 117 F N 2.628 122.552 119.950 -0.043 0.000 2.668 117 F HA 0.067 4.594 4.527 0.001 0.000 0.365 117 F C 0.392 176.193 175.800 0.002 0.000 1.165 117 F CA -0.321 57.654 58.000 -0.041 0.000 1.344 117 F CB -0.773 38.174 39.000 -0.089 0.000 1.658 117 F HN -0.184 nan 8.300 nan 0.000 0.620 118 T N -0.077 114.412 114.554 -0.108 0.000 2.766 118 T HA 0.201 4.552 4.350 0.001 0.000 0.295 118 T C -1.508 173.083 174.700 -0.182 0.000 1.024 118 T CA -1.487 60.557 62.100 -0.095 0.000 1.018 118 T CB 1.066 69.899 68.868 -0.058 0.000 1.002 118 T HN 0.058 nan 8.240 nan 0.000 0.532 119 P HA -0.034 nan 4.420 nan 0.000 0.216 119 P C 1.658 178.870 177.300 -0.146 0.000 1.150 119 P CA 1.511 64.540 63.100 -0.119 0.000 0.837 119 P CB -0.338 31.317 31.700 -0.075 0.000 0.786 120 A N -0.741 122.015 122.820 -0.107 0.000 1.902 120 A HA -0.141 4.179 4.320 0.001 0.000 0.217 120 A C 2.327 179.856 177.584 -0.091 0.000 1.181 120 A CA 1.778 53.764 52.037 -0.086 0.000 0.623 120 A CB -1.609 17.358 19.000 -0.056 0.000 0.818 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.536 119.308 119.914 -0.117 0.000 2.453 121 V HA -0.249 3.872 4.120 0.001 0.000 0.247 121 V C 2.365 178.365 176.094 -0.157 0.000 1.048 121 V CA 2.080 64.313 62.300 -0.112 0.000 1.049 121 V CB -1.060 30.701 31.823 -0.103 0.000 0.672 121 V HN 0.853 nan 8.190 nan 0.000 0.457 122 H N 0.551 119.303 119.070 -0.529 0.000 2.289 122 H HA -0.250 4.307 4.556 0.001 0.000 0.296 122 H C 2.265 177.469 175.328 -0.208 0.000 1.091 122 H CA 1.714 57.374 56.048 -0.646 0.000 1.274 122 H CB 0.062 29.285 29.762 -0.899 0.000 1.364 122 H HN 0.411 nan 8.280 nan 0.000 0.490 123 A N 0.150 122.908 122.820 -0.104 0.000 1.908 123 A HA -0.191 4.129 4.320 0.001 0.000 0.218 123 A C 2.620 180.218 177.584 0.023 0.000 1.181 123 A CA 1.905 53.895 52.037 -0.078 0.000 0.627 123 A CB -0.832 18.104 19.000 -0.108 0.000 0.818 123 A HN 0.525 nan 8.150 nan 0.000 0.445 124 S N -0.174 115.540 115.700 0.024 0.000 2.368 124 S HA -0.094 4.377 4.470 0.001 0.000 0.225 124 S C 1.832 176.522 174.600 0.149 0.000 1.030 124 S CA 1.479 59.719 58.200 0.068 0.000 0.999 124 S CB -0.468 62.754 63.200 0.036 0.000 0.844 124 S HN 0.500 nan 8.310 nan 0.000 0.459 125 L N 1.112 122.429 121.223 0.156 0.000 2.046 125 L HA -0.167 4.173 4.340 0.001 0.000 0.208 125 L C 2.373 179.431 176.870 0.313 0.000 1.077 125 L CA 1.526 56.525 54.840 0.264 0.000 0.747 125 L CB -0.577 41.620 42.059 0.229 0.000 0.896 125 L HN 0.289 nan 8.230 nan 0.000 0.432 126 D N 0.088 120.641 120.400 0.255 0.000 2.117 126 D HA -0.204 4.437 4.640 0.001 0.000 0.197 126 D C 2.150 178.550 176.300 0.168 0.000 0.987 126 D CA 1.365 55.498 54.000 0.222 0.000 0.829 126 D CB 0.169 41.090 40.800 0.201 0.000 0.961 126 D HN 0.139 nan 8.370 nan 0.000 0.460 127 K N -0.769 119.723 120.400 0.152 0.000 2.057 127 K HA -0.124 4.196 4.320 0.001 0.000 0.207 127 K C 2.038 178.731 176.600 0.155 0.000 1.049 127 K CA 0.965 57.325 56.287 0.122 0.000 0.931 127 K CB -0.344 32.218 32.500 0.103 0.000 0.714 127 K HN 0.219 nan 8.250 nan 0.000 0.440 128 F N 1.916 121.916 119.950 0.084 0.000 2.102 128 F HA -0.145 4.383 4.527 0.001 0.000 0.298 128 F C 1.699 177.556 175.800 0.096 0.000 1.105 128 F CA 1.352 59.408 58.000 0.093 0.000 1.239 128 F CB -0.233 38.849 39.000 0.136 0.000 0.991 128 F HN -0.132 nan 8.300 nan 0.000 0.474 129 L N -0.073 121.153 121.223 0.006 0.000 2.141 129 L HA -0.100 4.240 4.340 0.001 0.000 0.209 129 L C 2.768 179.580 176.870 -0.096 0.000 1.094 129 L CA 0.911 55.685 54.840 -0.110 0.000 0.763 129 L CB -1.166 40.961 42.059 0.113 0.000 0.908 129 L HN 0.258 nan 8.230 nan 0.000 0.437 130 A N -0.460 122.346 122.820 -0.025 0.000 1.933 130 A HA -0.176 4.145 4.320 0.001 0.000 0.218 130 A C 2.522 180.054 177.584 -0.087 0.000 1.175 130 A CA 2.027 54.046 52.037 -0.030 0.000 0.628 130 A CB -0.509 18.497 19.000 0.009 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 S N -0.395 115.239 115.700 -0.111 0.000 2.355 131 S HA -0.121 4.349 4.470 0.001 0.000 0.222 131 S C 1.900 176.378 174.600 -0.205 0.000 1.031 131 S CA 1.362 59.485 58.200 -0.128 0.000 0.993 131 S CB -0.501 62.649 63.200 -0.083 0.000 0.859 131 S HN 0.338 nan 8.310 nan 0.000 0.453 132 V N 1.825 121.539 119.914 -0.333 0.000 2.332 132 V HA -0.187 3.933 4.120 0.001 0.000 0.248 132 V C 2.448 178.380 176.094 -0.271 0.000 1.055 132 V CA 1.979 64.081 62.300 -0.331 0.000 1.038 132 V CB -0.919 30.639 31.823 -0.441 0.000 0.651 132 V HN 0.430 nan 8.190 nan 0.000 0.450 133 S N -0.578 114.984 115.700 -0.230 0.000 2.382 133 S HA -0.197 4.274 4.470 0.001 0.000 0.228 133 S C 2.075 176.458 174.600 -0.363 0.000 1.027 133 S CA 1.861 59.886 58.200 -0.292 0.000 0.991 133 S CB -0.403 62.741 63.200 -0.094 0.000 0.823 133 S HN 0.692 nan 8.310 nan 0.000 0.469 134 T N 2.136 116.557 114.554 -0.222 0.000 2.684 134 T HA -0.074 4.276 4.350 0.001 0.000 0.267 134 T C 1.940 176.524 174.700 -0.193 0.000 1.036 134 T CA 1.331 63.326 62.100 -0.175 0.000 1.148 134 T CB -0.428 68.375 68.868 -0.108 0.000 0.863 134 T HN 0.197 nan 8.240 nan 0.000 0.436 135 V N 1.506 121.302 119.914 -0.198 0.000 2.295 135 V HA -0.088 4.033 4.120 0.001 0.000 0.246 135 V C 2.418 178.364 176.094 -0.246 0.000 1.049 135 V CA 1.430 63.621 62.300 -0.182 0.000 1.024 135 V CB -0.659 31.073 31.823 -0.152 0.000 0.648 135 V HN 0.452 nan 8.190 nan 0.000 0.447 136 L N 0.707 121.707 121.223 -0.371 0.000 2.456 136 L HA -0.075 4.265 4.340 0.001 0.000 0.224 136 L C 2.005 178.544 176.870 -0.550 0.000 1.148 136 L CA 1.633 56.178 54.840 -0.492 0.000 0.825 136 L CB -0.672 40.977 42.059 -0.683 0.000 0.937 136 L HN 0.582 nan 8.230 nan 0.000 0.450 137 T N -5.518 108.755 114.554 -0.468 0.000 3.174 137 T HA 0.076 4.427 4.350 0.001 0.000 0.269 137 T C 1.385 176.064 174.700 -0.033 0.000 1.017 137 T CA 0.283 62.261 62.100 -0.203 0.000 0.899 137 T CB 0.185 68.942 68.868 -0.185 0.000 1.077 137 T HN 0.248 nan 8.240 nan 0.000 0.552 138 S N 0.756 116.393 115.700 -0.105 0.000 2.558 138 S HA 0.204 4.674 4.470 0.001 0.000 0.217 138 S C 1.329 175.913 174.600 -0.026 0.000 0.975 138 S CA -0.440 57.730 58.200 -0.050 0.000 0.912 138 S CB -0.138 63.018 63.200 -0.074 0.000 0.776 138 S HN 0.243 nan 8.310 nan 0.000 0.526 139 K N 0.881 121.224 120.400 -0.094 0.000 2.455 139 K HA 0.269 4.590 4.320 0.001 0.000 0.206 139 K C -1.068 175.500 176.600 -0.053 0.000 1.027 139 K CA -0.307 55.913 56.287 -0.112 0.000 1.113 139 K CB -0.075 32.233 32.500 -0.320 0.000 0.850 139 K HN 0.420 nan 8.250 nan 0.000 0.503 140 Y N 2.654 122.993 120.300 0.064 0.000 2.442 140 Y HA 0.016 4.567 4.550 0.001 0.000 0.330 140 Y C 1.199 177.163 175.900 0.107 0.000 1.129 140 Y CA 0.266 58.433 58.100 0.111 0.000 1.365 140 Y CB 0.557 39.057 38.460 0.067 0.000 1.233 140 Y HN 0.105 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.656 120.500 0.259 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.178 56.100 0.131 0.000 0.921 141 R CB 0.000 30.328 30.300 0.046 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535