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 1g08_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY 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 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 5.320 126.558 121.223 0.025 0.000 2.379 2 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 2 L C 1.092 177.969 176.870 0.013 0.000 1.084 2 L CA 0.092 54.948 54.840 0.027 0.000 0.802 2 L CB 2.084 44.169 42.059 0.044 0.000 1.175 2 L HN 0.967 nan 8.230 nan 0.000 0.448 3 S N 1.286 116.991 115.700 0.008 0.000 2.617 3 S HA 0.233 4.703 4.470 -0.000 0.000 0.259 3 S C 0.944 175.542 174.600 -0.003 0.000 1.301 3 S CA -0.024 58.177 58.200 0.001 0.000 0.984 3 S CB 1.356 64.556 63.200 -0.000 0.000 0.954 3 S HN 0.696 nan 8.310 nan 0.000 0.572 4 A N 0.802 123.619 122.820 -0.006 0.000 2.016 4 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 4 A C 2.322 179.897 177.584 -0.014 0.000 1.162 4 A CA 1.217 53.247 52.037 -0.011 0.000 0.662 4 A CB -1.530 17.464 19.000 -0.010 0.000 0.812 4 A HN 1.264 nan 8.150 nan 0.000 0.450 5 A N 0.254 123.068 122.820 -0.011 0.000 1.902 5 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 5 A C 1.803 179.377 177.584 -0.015 0.000 1.181 5 A CA 1.786 53.816 52.037 -0.012 0.000 0.623 5 A CB -0.506 18.488 19.000 -0.010 0.000 0.818 5 A HN 0.433 nan 8.150 nan 0.000 0.443 6 D N -0.018 120.375 120.400 -0.012 0.000 2.097 6 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 6 D C 1.947 178.228 176.300 -0.031 0.000 0.989 6 D CA 1.467 55.461 54.000 -0.010 0.000 0.827 6 D CB -0.287 40.517 40.800 0.008 0.000 0.966 6 D HN 0.500 nan 8.370 nan 0.000 0.456 7 K N 0.307 120.686 120.400 -0.034 0.000 2.103 7 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 7 K C 2.210 178.769 176.600 -0.068 0.000 1.048 7 K CA 1.206 57.455 56.287 -0.064 0.000 0.930 7 K CB -0.349 32.123 32.500 -0.047 0.000 0.716 7 K HN 0.106 nan 8.250 nan 0.000 0.444 8 G N 1.438 110.212 108.800 -0.042 0.000 2.422 8 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 8 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 8 G C 1.174 176.057 174.900 -0.029 0.000 1.146 8 G CA 0.996 46.077 45.100 -0.032 0.000 0.769 8 G HN 0.350 nan 8.290 nan 0.000 0.547 9 N N -0.224 118.457 118.700 -0.031 0.000 2.084 9 N HA -0.096 4.643 4.740 -0.000 0.000 0.190 9 N C 2.255 177.747 175.510 -0.029 0.000 1.030 9 N CA 1.052 54.087 53.050 -0.023 0.000 0.849 9 N CB -0.073 38.400 38.487 -0.024 0.000 1.012 9 N HN 0.172 nan 8.380 nan 0.000 0.423 10 V N 1.465 121.327 119.914 -0.086 0.000 2.261 10 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 10 V C 2.115 178.149 176.094 -0.101 0.000 1.047 10 V CA 1.656 63.848 62.300 -0.180 0.000 1.015 10 V CB -0.456 31.096 31.823 -0.452 0.000 0.642 10 V HN 0.239 nan 8.190 nan 0.000 0.446 11 K N 0.038 120.379 120.400 -0.098 0.000 2.044 11 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 11 K C 2.296 178.923 176.600 0.046 0.000 1.049 11 K CA 1.746 58.017 56.287 -0.027 0.000 0.927 11 K CB -0.534 31.943 32.500 -0.038 0.000 0.713 11 K HN 0.479 nan 8.250 nan 0.000 0.443 12 A N 1.052 123.888 122.820 0.027 0.000 1.877 12 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 12 A C 2.336 179.968 177.584 0.080 0.000 1.186 12 A CA 2.025 54.089 52.037 0.044 0.000 0.620 12 A CB -0.904 18.110 19.000 0.025 0.000 0.822 12 A HN 0.381 nan 8.150 nan 0.000 0.443 13 A N -1.683 121.199 122.820 0.103 0.000 1.877 13 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 13 A C 2.160 179.873 177.584 0.216 0.000 1.186 13 A CA 1.346 53.479 52.037 0.159 0.000 0.620 13 A CB -0.959 18.156 19.000 0.191 0.000 0.822 13 A HN 0.822 nan 8.150 nan 0.000 0.443 14 W N 0.652 121.956 121.300 0.007 0.000 2.392 14 W HA -0.116 4.544 4.660 -0.000 0.000 0.279 14 W C 2.087 178.618 176.519 0.021 0.000 1.225 14 W CA 1.097 58.453 57.345 0.019 0.000 1.233 14 W CB -0.201 29.241 29.460 -0.031 0.000 1.122 14 W HN 0.434 nan 8.180 nan 0.000 0.561 15 G N 0.788 109.667 108.800 0.133 0.000 2.418 15 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 15 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 15 G C 1.562 176.461 174.900 -0.001 0.000 1.158 15 G CA 0.719 45.849 45.100 0.049 0.000 0.771 15 G HN 0.068 nan 8.290 nan 0.000 0.545 16 K N 0.403 120.816 120.400 0.022 0.000 2.217 16 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 16 K C 2.521 179.120 176.600 -0.002 0.000 1.051 16 K CA 0.356 56.658 56.287 0.025 0.000 0.952 16 K CB -0.492 32.043 32.500 0.058 0.000 0.736 16 K HN 0.287 nan 8.250 nan 0.000 0.453 17 V N 0.923 120.785 119.914 -0.087 0.000 2.307 17 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 17 V C 1.984 177.914 176.094 -0.274 0.000 1.045 17 V CA 1.879 64.057 62.300 -0.204 0.000 1.024 17 V CB -1.175 30.324 31.823 -0.540 0.000 0.651 17 V HN 0.571 nan 8.190 nan 0.000 0.449 18 G N 0.473 109.092 108.800 -0.302 0.000 2.704 18 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.344 18 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.344 18 G C 1.171 175.890 174.900 -0.301 0.000 1.200 18 G CA 0.790 45.748 45.100 -0.237 0.000 0.962 18 G HN 1.019 nan 8.290 nan 0.000 0.552 19 G N -0.993 107.625 108.800 -0.303 0.000 2.848 19 G HA2 0.266 4.226 3.960 -0.000 0.000 0.208 19 G HA3 0.266 4.226 3.960 -0.000 0.000 0.208 19 G C 1.053 175.600 174.900 -0.587 0.000 1.152 19 G CA 1.224 46.088 45.100 -0.393 0.000 0.789 19 G HN 0.792 nan 8.290 nan 0.000 0.531 20 H N -0.354 118.403 119.070 -0.523 0.000 2.652 20 H HA 0.308 4.864 4.556 -0.000 0.000 0.274 20 H C 2.487 177.227 175.328 -0.979 0.000 1.021 20 H CA 0.332 55.894 56.048 -0.810 0.000 1.187 20 H CB 0.489 29.504 29.762 -1.245 0.000 1.505 20 H HN 0.346 nan 8.280 nan 0.000 0.530 21 A N 1.730 124.177 122.820 -0.622 0.000 1.884 21 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 21 A C 2.642 180.093 177.584 -0.223 0.000 1.197 21 A CA 2.181 53.930 52.037 -0.480 0.000 0.637 21 A CB -0.805 17.970 19.000 -0.375 0.000 0.827 21 A HN 0.426 nan 8.150 nan 0.000 0.450 22 A N 0.183 122.898 122.820 -0.174 0.000 1.933 22 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 22 A C 1.874 179.427 177.584 -0.052 0.000 1.175 22 A CA 1.687 53.683 52.037 -0.069 0.000 0.628 22 A CB -0.622 18.340 19.000 -0.062 0.000 0.814 22 A HN 0.774 nan 8.150 nan 0.000 0.444 23 E N -1.427 118.701 120.200 -0.120 0.000 2.152 23 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 23 E C 1.558 178.229 176.600 0.120 0.000 0.983 23 E CA 1.025 57.412 56.400 -0.022 0.000 0.818 23 E CB -0.399 29.287 29.700 -0.023 0.000 0.758 23 E HN 0.671 nan 8.360 nan 0.000 0.467 24 Y N 1.407 121.646 120.300 -0.102 0.000 2.314 24 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 24 Y C 2.621 178.516 175.900 -0.008 0.000 1.129 24 Y CA 0.714 58.753 58.100 -0.101 0.000 1.201 24 Y CB -1.046 37.313 38.460 -0.167 0.000 0.999 24 Y HN 0.156 nan 8.280 nan 0.000 0.541 25 G N -0.453 108.453 108.800 0.176 0.000 2.408 25 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 25 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 25 G C 1.918 176.877 174.900 0.100 0.000 1.150 25 G CA 0.932 46.121 45.100 0.148 0.000 0.776 25 G HN 0.427 nan 8.290 nan 0.000 0.542 26 A N 0.655 123.529 122.820 0.091 0.000 1.897 26 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 26 A C 2.117 179.737 177.584 0.060 0.000 1.181 26 A CA 1.863 53.944 52.037 0.074 0.000 0.620 26 A CB -0.387 18.650 19.000 0.061 0.000 0.821 26 A HN 0.446 nan 8.150 nan 0.000 0.443 27 E N -0.003 120.245 120.200 0.080 0.000 2.072 27 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 27 E C 2.111 178.726 176.600 0.025 0.000 0.985 27 E CA 0.963 57.405 56.400 0.071 0.000 0.801 27 E CB -0.243 29.521 29.700 0.107 0.000 0.750 27 E HN 0.516 nan 8.360 nan 0.000 0.452 28 A N 1.183 124.018 122.820 0.025 0.000 1.902 28 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 28 A C 2.204 179.731 177.584 -0.095 0.000 1.181 28 A CA 1.196 53.225 52.037 -0.013 0.000 0.623 28 A CB -0.661 18.358 19.000 0.031 0.000 0.818 28 A HN 0.310 nan 8.150 nan 0.000 0.443 29 L N -1.016 120.124 121.223 -0.139 0.000 2.017 29 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 29 L C 2.689 179.268 176.870 -0.485 0.000 1.073 29 L CA 1.887 56.477 54.840 -0.418 0.000 0.745 29 L CB -0.593 41.287 42.059 -0.298 0.000 0.894 29 L HN 0.593 nan 8.230 nan 0.000 0.432 30 E N 0.458 120.587 120.200 -0.118 0.000 2.077 30 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 30 E C 2.367 178.978 176.600 0.019 0.000 0.989 30 E CA 1.164 57.595 56.400 0.051 0.000 0.800 30 E CB 0.113 29.875 29.700 0.104 0.000 0.746 30 E HN 0.356 nan 8.360 nan 0.000 0.452 31 R N -0.048 120.435 120.500 -0.029 0.000 2.081 31 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 31 R C 2.550 178.831 176.300 -0.032 0.000 1.131 31 R CA 1.603 57.685 56.100 -0.031 0.000 0.960 31 R CB -0.342 29.936 30.300 -0.037 0.000 0.856 31 R HN 0.346 nan 8.270 nan 0.000 0.436 32 M N 0.157 119.717 119.600 -0.068 0.000 2.086 32 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 32 M C 1.435 177.788 176.300 0.087 0.000 1.067 32 M CA 1.787 57.111 55.300 0.039 0.000 1.116 32 M CB -0.048 32.472 32.600 -0.133 0.000 1.348 32 M HN 0.001 nan 8.290 nan 0.000 0.407 33 F N 0.795 120.789 119.950 0.074 0.000 2.126 33 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 33 F C 2.183 177.998 175.800 0.025 0.000 1.096 33 F CA 1.255 59.284 58.000 0.049 0.000 1.255 33 F CB -1.213 37.788 39.000 0.002 0.000 0.997 33 F HN 0.163 nan 8.300 nan 0.000 0.479 34 L N -1.368 119.954 121.223 0.164 0.000 2.044 34 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 34 L C 2.470 179.298 176.870 -0.071 0.000 1.075 34 L CA 1.352 56.220 54.840 0.048 0.000 0.747 34 L CB -0.816 41.257 42.059 0.022 0.000 0.903 34 L HN 0.060 nan 8.230 nan 0.000 0.435 35 S N -0.759 114.810 115.700 -0.219 0.000 2.387 35 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 35 S C 0.358 174.529 174.600 -0.716 0.000 1.026 35 S CA 0.926 58.751 58.200 -0.626 0.000 0.972 35 S CB 0.013 62.547 63.200 -1.110 0.000 0.814 35 S HN 0.203 nan 8.310 nan 0.000 0.477 36 F N 1.144 121.150 119.950 0.094 0.000 2.550 36 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 36 F C -2.043 173.842 175.800 0.140 0.000 1.219 36 F CA -2.536 55.523 58.000 0.099 0.000 1.203 36 F CB 0.942 39.993 39.000 0.086 0.000 1.436 36 F HN -0.035 nan 8.300 nan 0.000 0.541 37 P HA -0.210 nan 4.420 nan 0.000 0.220 37 P C 1.628 179.045 177.300 0.195 0.000 1.144 37 P CA 1.753 64.964 63.100 0.185 0.000 0.800 37 P CB -0.209 31.554 31.700 0.106 0.000 0.772 38 T N -2.925 111.754 114.554 0.208 0.000 2.962 38 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 38 T C 1.732 176.585 174.700 0.255 0.000 1.088 38 T CA 1.912 64.120 62.100 0.180 0.000 1.127 38 T CB -1.775 67.184 68.868 0.151 0.000 0.883 38 T HN 0.266 nan 8.240 nan 0.000 0.493 39 T N -0.276 114.492 114.554 0.357 0.000 3.007 39 T HA 0.048 4.398 4.350 -0.000 0.000 0.270 39 T C 1.771 176.828 174.700 0.595 0.000 1.107 39 T CA 0.789 63.190 62.100 0.502 0.000 1.118 39 T CB -0.475 68.658 68.868 0.442 0.000 0.889 39 T HN 0.433 nan 8.240 nan 0.000 0.506 40 K N 1.262 121.881 120.400 0.365 0.000 2.362 40 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 40 K C 2.573 179.244 176.600 0.117 0.000 1.046 40 K CA 1.359 57.718 56.287 0.120 0.000 0.952 40 K CB -0.318 32.157 32.500 -0.042 0.000 0.753 40 K HN 0.640 nan 8.250 nan 0.000 0.466 41 T N -1.890 112.716 114.554 0.087 0.000 3.051 41 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 41 T C 1.340 175.909 174.700 -0.218 0.000 1.127 41 T CA 0.864 62.905 62.100 -0.099 0.000 1.107 41 T CB -0.237 68.524 68.868 -0.178 0.000 0.898 41 T HN 0.191 nan 8.240 nan 0.000 0.517 42 Y N -0.129 120.174 120.300 0.005 0.000 2.482 42 Y HA 0.422 4.972 4.550 -0.000 0.000 0.270 42 Y C 0.326 175.911 175.900 -0.525 0.000 1.152 42 Y CA -0.688 57.258 58.100 -0.256 0.000 1.292 42 Y CB 0.263 38.511 38.460 -0.352 0.000 1.070 42 Y HN 0.263 nan 8.280 nan 0.000 0.528 43 F N 0.323 120.228 119.950 -0.075 0.000 2.679 43 F HA 0.346 4.872 4.527 -0.000 0.000 0.354 43 F C -1.863 173.837 175.800 -0.166 0.000 1.423 43 F CA -2.272 55.536 58.000 -0.320 0.000 1.141 43 F CB 0.615 39.166 39.000 -0.748 0.000 1.168 43 F HN -0.126 nan 8.300 nan 0.000 0.530 44 P HA -0.147 nan 4.420 nan 0.000 0.226 44 P C 0.765 178.179 177.300 0.190 0.000 1.153 44 P CA 1.498 64.671 63.100 0.122 0.000 0.777 44 P CB -0.291 31.454 31.700 0.075 0.000 0.794 45 H N -4.457 114.698 119.070 0.142 0.000 2.539 45 H HA 0.275 4.831 4.556 -0.000 0.000 0.269 45 H C 0.268 175.787 175.328 0.319 0.000 0.980 45 H CA -0.667 55.496 56.048 0.192 0.000 1.152 45 H CB -0.479 29.395 29.762 0.187 0.000 1.407 45 H HN -0.076 nan 8.280 nan 0.000 0.564 46 F N 2.278 122.045 119.950 -0.306 0.000 2.379 46 F HA 0.181 4.708 4.527 -0.000 0.000 0.332 46 F C 0.228 175.937 175.800 -0.152 0.000 1.096 46 F CA -1.839 56.007 58.000 -0.256 0.000 1.105 46 F CB 1.239 40.055 39.000 -0.307 0.000 1.189 46 F HN 0.153 nan 8.300 nan 0.000 0.515 47 D N 3.166 123.529 120.400 -0.061 0.000 2.316 47 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 47 D C -0.022 176.249 176.300 -0.048 0.000 1.171 47 D CA 0.124 54.091 54.000 -0.055 0.000 0.856 47 D CB 0.417 41.171 40.800 -0.077 0.000 1.090 47 D HN 0.498 nan 8.370 nan 0.000 0.476 48 L N 2.938 124.128 121.223 -0.055 0.000 2.791 48 L HA 0.139 4.478 4.340 -0.000 0.000 0.239 48 L C 0.789 177.642 176.870 -0.030 0.000 1.203 48 L CA -0.369 54.410 54.840 -0.102 0.000 1.002 48 L CB -0.372 41.519 42.059 -0.280 0.000 1.295 48 L HN 0.383 nan 8.230 nan 0.000 0.504 49 S N -2.032 113.666 115.700 -0.004 0.000 2.603 49 S HA 0.093 4.563 4.470 -0.000 0.000 0.268 49 S C 0.027 174.667 174.600 0.066 0.000 1.317 49 S CA -0.514 57.709 58.200 0.038 0.000 1.012 49 S CB 0.765 63.983 63.200 0.029 0.000 0.926 49 S HN 0.374 nan 8.310 nan 0.000 0.539 50 H N 0.999 120.083 119.070 0.023 0.000 3.125 50 H HA 0.346 4.902 4.556 -0.000 0.000 0.310 50 H C 1.604 176.946 175.328 0.023 0.000 0.980 50 H CA 1.652 57.719 56.048 0.031 0.000 1.422 50 H CB -0.397 29.380 29.762 0.024 0.000 1.432 50 H HN 1.271 nan 8.280 nan 0.000 0.577 51 G N 3.206 111.693 108.800 -0.522 0.000 2.162 51 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 51 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 51 G C 0.510 175.319 174.900 -0.153 0.000 0.976 51 G CA 0.529 45.400 45.100 -0.381 0.000 0.655 51 G HN 1.041 nan 8.290 nan 0.000 0.533 52 S N -0.033 115.609 115.700 -0.096 0.000 2.558 52 S HA 0.478 4.948 4.470 -0.000 0.000 0.287 52 S C 1.773 176.327 174.600 -0.077 0.000 1.321 52 S CA 0.757 58.914 58.200 -0.072 0.000 1.048 52 S CB 1.186 64.350 63.200 -0.059 0.000 0.844 52 S HN 1.751 nan 8.310 nan 0.000 0.512 53 A N 3.298 126.066 122.820 -0.086 0.000 2.123 53 A HA 0.087 4.406 4.320 -0.000 0.000 0.214 53 A C 2.170 179.691 177.584 -0.106 0.000 1.152 53 A CA 0.868 52.859 52.037 -0.077 0.000 0.728 53 A CB -0.535 18.426 19.000 -0.066 0.000 0.814 53 A HN 0.935 nan 8.150 nan 0.000 0.464 54 Q N -0.488 119.191 119.800 -0.202 0.000 2.046 54 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 54 Q C 2.043 177.924 176.000 -0.200 0.000 0.975 54 Q CA 1.829 57.386 55.803 -0.410 0.000 0.836 54 Q CB -0.203 28.004 28.738 -0.885 0.000 0.896 54 Q HN 0.444 nan 8.270 nan 0.000 0.428 55 V N 1.079 120.959 119.914 -0.057 0.000 2.343 55 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 55 V C 2.072 178.253 176.094 0.145 0.000 1.051 55 V CA 1.725 64.131 62.300 0.176 0.000 1.036 55 V CB -0.421 31.512 31.823 0.184 0.000 0.654 55 V HN 0.303 nan 8.190 nan 0.000 0.451 56 K N 0.058 120.490 120.400 0.053 0.000 2.026 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 56 K C 2.255 178.891 176.600 0.061 0.000 1.048 56 K CA 1.551 57.861 56.287 0.039 0.000 0.929 56 K CB -0.661 31.836 32.500 -0.004 0.000 0.713 56 K HN 0.564 nan 8.250 nan 0.000 0.439 57 G N 0.022 108.856 108.800 0.057 0.000 2.421 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 57 G C 1.290 176.274 174.900 0.140 0.000 1.171 57 G CA 1.109 46.252 45.100 0.072 0.000 0.775 57 G HN 0.347 nan 8.290 nan 0.000 0.543 58 H N 0.549 119.711 119.070 0.153 0.000 2.387 58 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 58 H C 2.722 178.162 175.328 0.186 0.000 1.090 58 H CA 1.714 57.916 56.048 0.258 0.000 1.332 58 H CB -0.373 29.682 29.762 0.488 0.000 1.386 58 H HN 0.275 nan 8.280 nan 0.000 0.516 59 G N -0.260 108.652 108.800 0.186 0.000 2.440 59 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.218 59 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.218 59 G C 1.878 176.821 174.900 0.071 0.000 1.154 59 G CA 0.855 46.025 45.100 0.115 0.000 0.767 59 G HN 0.564 nan 8.290 nan 0.000 0.552 60 A N 0.699 123.551 122.820 0.053 0.000 1.930 60 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 60 A C 2.320 179.923 177.584 0.032 0.000 1.175 60 A CA 1.818 53.876 52.037 0.036 0.000 0.627 60 A CB -0.274 18.740 19.000 0.023 0.000 0.815 60 A HN 0.373 nan 8.150 nan 0.000 0.443 61 K N -0.361 120.035 120.400 -0.007 0.000 2.057 61 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 61 K C 1.905 178.494 176.600 -0.018 0.000 1.050 61 K CA 1.350 57.613 56.287 -0.040 0.000 0.935 61 K CB -0.409 32.002 32.500 -0.148 0.000 0.715 61 K HN 0.309 nan 8.250 nan 0.000 0.439 62 V N 1.690 121.591 119.914 -0.023 0.000 2.295 62 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 62 V C 2.447 178.618 176.094 0.129 0.000 1.049 62 V CA 2.087 64.420 62.300 0.055 0.000 1.024 62 V CB -0.735 31.141 31.823 0.088 0.000 0.648 62 V HN 0.355 nan 8.190 nan 0.000 0.447 63 A N -0.009 122.911 122.820 0.166 0.000 1.908 63 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 63 A C 2.445 180.199 177.584 0.283 0.000 1.181 63 A CA 2.252 54.462 52.037 0.289 0.000 0.627 63 A CB -0.873 18.251 19.000 0.207 0.000 0.818 63 A HN 0.590 nan 8.150 nan 0.000 0.445 64 A N -0.118 122.800 122.820 0.164 0.000 1.883 64 A HA 0.091 4.410 4.320 -0.000 0.000 0.217 64 A C 2.515 180.176 177.584 0.128 0.000 1.186 64 A CA 2.350 54.470 52.037 0.138 0.000 0.624 64 A CB -1.080 17.970 19.000 0.085 0.000 0.822 64 A HN 1.152 nan 8.150 nan 0.000 0.444 65 A N -0.639 122.239 122.820 0.098 0.000 1.972 65 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 65 A C 2.150 179.764 177.584 0.050 0.000 1.169 65 A CA 1.409 53.487 52.037 0.067 0.000 0.635 65 A CB -0.503 18.529 19.000 0.054 0.000 0.810 65 A HN 0.481 nan 8.150 nan 0.000 0.446 66 L N -1.062 120.196 121.223 0.058 0.000 2.109 66 L HA -0.116 4.223 4.340 -0.000 0.000 0.207 66 L C 2.750 179.508 176.870 -0.187 0.000 1.086 66 L CA 1.569 56.365 54.840 -0.073 0.000 0.760 66 L CB -0.757 41.227 42.059 -0.125 0.000 0.910 66 L HN 0.317 nan 8.230 nan 0.000 0.437 67 T N -0.392 114.195 114.554 0.055 0.000 2.708 67 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 67 T C 1.902 176.641 174.700 0.066 0.000 1.037 67 T CA 1.625 63.815 62.100 0.151 0.000 1.146 67 T CB -0.112 68.983 68.868 0.379 0.000 0.865 67 T HN 0.254 nan 8.240 nan 0.000 0.435 68 K N 1.060 121.523 120.400 0.105 0.000 2.097 68 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 68 K C 2.415 179.133 176.600 0.197 0.000 1.049 68 K CA 1.294 57.679 56.287 0.163 0.000 0.933 68 K CB -0.297 32.271 32.500 0.114 0.000 0.717 68 K HN 0.281 nan 8.250 nan 0.000 0.442 69 A N 0.565 123.447 122.820 0.103 0.000 1.969 69 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 69 A C 2.180 179.836 177.584 0.120 0.000 1.169 69 A CA 1.305 53.426 52.037 0.140 0.000 0.635 69 A CB -0.392 18.690 19.000 0.137 0.000 0.810 69 A HN 0.176 nan 8.150 nan 0.000 0.445 70 V N 0.326 120.211 119.914 -0.049 0.000 2.358 70 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 70 V C 2.067 178.083 176.094 -0.131 0.000 1.047 70 V CA 2.087 64.238 62.300 -0.247 0.000 1.035 70 V CB -0.769 30.756 31.823 -0.497 0.000 0.658 70 V HN 0.643 nan 8.190 nan 0.000 0.452 71 E N -1.016 119.138 120.200 -0.077 0.000 2.511 71 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 71 E C 0.335 176.685 176.600 -0.416 0.000 1.066 71 E CA 0.432 56.723 56.400 -0.181 0.000 0.871 71 E CB 0.012 29.620 29.700 -0.154 0.000 0.863 71 E HN 0.762 nan 8.360 nan 0.000 0.520 72 H N -0.888 118.174 119.070 -0.014 0.000 2.907 72 H HA 0.198 4.754 4.556 -0.000 0.000 0.233 72 H C 0.809 176.140 175.328 0.005 0.000 1.285 72 H CA -0.171 55.876 56.048 -0.003 0.000 0.981 72 H CB 0.188 29.951 29.762 0.003 0.000 2.255 72 H HN -0.017 nan 8.280 nan 0.000 0.601 73 L N 0.116 121.372 121.223 0.055 0.000 2.450 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.225 73 L C 1.032 177.936 176.870 0.056 0.000 1.145 73 L CA 1.223 56.096 54.840 0.056 0.000 0.801 73 L CB 0.069 42.119 42.059 -0.016 0.000 0.924 73 L HN 0.475 nan 8.230 nan 0.000 0.447 74 D N -1.104 119.328 120.400 0.053 0.000 2.346 74 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 74 D C 0.337 176.666 176.300 0.047 0.000 1.001 74 D CA 0.710 54.734 54.000 0.041 0.000 0.871 74 D CB 0.433 41.249 40.800 0.027 0.000 0.943 74 D HN 0.179 nan 8.370 nan 0.000 0.518 75 D N 0.284 120.726 120.400 0.069 0.000 2.849 75 D HA 0.145 4.785 4.640 -0.000 0.000 0.314 75 D C 1.350 177.665 176.300 0.025 0.000 1.210 75 D CA -0.172 53.852 54.000 0.040 0.000 0.756 75 D CB 0.061 40.882 40.800 0.036 0.000 1.222 75 D HN -0.123 nan 8.370 nan 0.000 0.521 76 L N 1.038 122.276 121.223 0.025 0.000 1.989 76 L HA -0.047 4.292 4.340 -0.000 0.000 0.211 76 L C -0.449 176.400 176.870 -0.035 0.000 1.071 76 L CA 1.365 56.207 54.840 0.003 0.000 0.749 76 L CB -1.338 40.721 42.059 0.000 0.000 0.890 76 L HN 0.306 nan 8.230 nan 0.000 0.431 77 P HA -0.181 nan 4.420 nan 0.000 0.216 77 P C 1.512 178.781 177.300 -0.052 0.000 1.153 77 P CA 2.172 65.241 63.100 -0.052 0.000 0.858 77 P CB -0.189 31.485 31.700 -0.044 0.000 0.789 78 G N 0.241 109.013 108.800 -0.047 0.000 2.394 78 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 78 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 78 G C 1.834 176.678 174.900 -0.093 0.000 1.176 78 G CA 0.980 46.045 45.100 -0.059 0.000 0.786 78 G HN 0.360 nan 8.290 nan 0.000 0.533 79 A N 0.264 123.014 122.820 -0.117 0.000 1.969 79 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 79 A C 1.979 179.500 177.584 -0.104 0.000 1.169 79 A CA 0.775 52.704 52.037 -0.179 0.000 0.635 79 A CB -0.218 18.674 19.000 -0.180 0.000 0.810 79 A HN 0.338 nan 8.150 nan 0.000 0.445 80 L N -0.599 120.581 121.223 -0.072 0.000 2.928 80 L HA 0.149 4.488 4.340 -0.000 0.000 0.246 80 L C 1.938 178.781 176.870 -0.044 0.000 1.239 80 L CA 0.017 54.825 54.840 -0.053 0.000 1.035 80 L CB -0.045 41.974 42.059 -0.067 0.000 1.360 80 L HN 0.356 nan 8.230 nan 0.000 0.529 81 S N 1.015 116.687 115.700 -0.047 0.000 2.392 81 S HA -0.290 4.180 4.470 -0.000 0.000 0.225 81 S C 1.903 176.490 174.600 -0.022 0.000 1.041 81 S CA 2.119 60.295 58.200 -0.040 0.000 1.100 81 S CB 0.003 63.177 63.200 -0.043 0.000 1.029 81 S HN 0.592 nan 8.310 nan 0.000 0.424 82 E N 0.119 120.313 120.200 -0.009 0.000 2.204 82 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 82 E C 2.153 178.778 176.600 0.042 0.000 0.990 82 E CA 0.692 57.097 56.400 0.010 0.000 0.821 82 E CB -0.148 29.560 29.700 0.013 0.000 0.750 82 E HN 0.516 nan 8.360 nan 0.000 0.477 83 L N 0.417 121.675 121.223 0.059 0.000 2.093 83 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 83 L C 2.513 179.490 176.870 0.179 0.000 1.085 83 L CA 1.021 55.954 54.840 0.155 0.000 0.755 83 L CB -0.242 41.898 42.059 0.134 0.000 0.904 83 L HN 0.110 nan 8.230 nan 0.000 0.435 84 S N -0.515 115.210 115.700 0.042 0.000 2.368 84 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 84 S C 1.476 176.076 174.600 0.001 0.000 1.030 84 S CA 1.509 59.694 58.200 -0.026 0.000 0.999 84 S CB -0.330 62.813 63.200 -0.094 0.000 0.844 84 S HN 0.421 nan 8.310 nan 0.000 0.459 85 D N 1.176 121.586 120.400 0.016 0.000 2.092 85 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 85 D C 1.919 178.269 176.300 0.083 0.000 0.994 85 D CA 0.894 54.917 54.000 0.038 0.000 0.828 85 D CB -0.270 40.533 40.800 0.004 0.000 0.963 85 D HN 0.193 nan 8.370 nan 0.000 0.450 86 L N 0.018 121.275 121.223 0.056 0.000 1.970 86 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 86 L C 1.967 178.813 176.870 -0.040 0.000 1.071 86 L CA 2.074 56.910 54.840 -0.007 0.000 0.751 86 L CB -0.922 41.099 42.059 -0.064 0.000 0.889 86 L HN 0.194 nan 8.230 nan 0.000 0.432 87 H N -0.724 118.370 119.070 0.040 0.000 2.326 87 H HA 0.026 4.582 4.556 -0.000 0.000 0.301 87 H C 2.053 177.402 175.328 0.034 0.000 1.081 87 H CA 1.784 57.872 56.048 0.066 0.000 1.334 87 H CB -0.375 29.497 29.762 0.184 0.000 1.385 87 H HN 0.536 nan 8.280 nan 0.000 0.504 88 A N -0.469 122.355 122.820 0.006 0.000 1.887 88 A HA -0.096 4.224 4.320 -0.000 0.000 0.212 88 A C 2.036 179.636 177.584 0.027 0.000 1.198 88 A CA 1.533 53.387 52.037 -0.305 0.000 0.628 88 A CB -0.510 18.011 19.000 -0.798 0.000 0.847 88 A HN 0.521 nan 8.150 nan 0.000 0.449 89 H N -0.586 118.468 119.070 -0.025 0.000 2.355 89 H HA 0.127 4.683 4.556 -0.000 0.000 0.303 89 H C 2.058 177.414 175.328 0.048 0.000 1.061 89 H CA 1.873 57.943 56.048 0.037 0.000 1.368 89 H CB 0.058 29.825 29.762 0.008 0.000 1.412 89 H HN 0.370 nan 8.280 nan 0.000 0.523 90 K N -0.028 120.370 120.400 -0.003 0.000 2.099 90 K HA 0.023 4.342 4.320 -0.000 0.000 0.203 90 K C 1.834 178.403 176.600 -0.051 0.000 1.047 90 K CA 0.902 57.154 56.287 -0.058 0.000 0.963 90 K CB 0.179 32.687 32.500 0.014 0.000 0.759 90 K HN 0.322 nan 8.250 nan 0.000 0.451 91 L N 0.386 121.598 121.223 -0.018 0.000 2.307 91 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 91 L C 0.484 177.419 176.870 0.109 0.000 1.099 91 L CA 0.171 55.017 54.840 0.011 0.000 0.816 91 L CB -0.058 41.969 42.059 -0.054 0.000 0.952 91 L HN 0.178 nan 8.230 nan 0.000 0.455 92 R N 0.038 120.631 120.500 0.155 0.000 3.333 92 R HA -0.134 4.205 4.340 -0.000 0.000 0.256 92 R C -0.481 176.022 176.300 0.339 0.000 1.010 92 R CA -0.155 56.112 56.100 0.278 0.000 0.680 92 R CB -2.105 28.285 30.300 0.151 0.000 1.102 92 R HN 0.070 nan 8.270 nan 0.000 0.440 93 V N 1.284 121.391 119.914 0.321 0.000 2.585 93 V HA -0.033 4.087 4.120 -0.000 0.000 0.296 93 V C 1.097 177.381 176.094 0.318 0.000 1.035 93 V CA 0.037 62.425 62.300 0.147 0.000 1.084 93 V CB 1.004 32.754 31.823 -0.122 0.000 0.953 93 V HN 0.175 nan 8.190 nan 0.000 0.483 94 D N 7.306 127.844 120.400 0.230 0.000 2.450 94 D HA 0.075 4.714 4.640 -0.000 0.000 0.247 94 D C -1.394 175.050 176.300 0.241 0.000 1.162 94 D CA -1.687 52.429 54.000 0.194 0.000 0.879 94 D CB 1.798 42.698 40.800 0.167 0.000 1.163 94 D HN 0.233 nan 8.370 nan 0.000 0.472 95 P HA -0.212 nan 4.420 nan 0.000 0.217 95 P C 1.585 179.048 177.300 0.271 0.000 1.148 95 P CA 1.378 64.699 63.100 0.367 0.000 0.834 95 P CB -0.100 31.725 31.700 0.209 0.000 0.783 96 V N -2.137 117.855 119.914 0.130 0.000 2.469 96 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 96 V C 1.704 177.798 176.094 0.001 0.000 1.064 96 V CA 2.314 64.645 62.300 0.052 0.000 1.066 96 V CB -2.071 29.761 31.823 0.015 0.000 0.667 96 V HN 0.059 nan 8.190 nan 0.000 0.461 97 N N 0.385 119.061 118.700 -0.040 0.000 2.223 97 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 97 N C 1.525 176.882 175.510 -0.254 0.000 1.016 97 N CA 1.734 54.665 53.050 -0.199 0.000 0.863 97 N CB -0.439 37.844 38.487 -0.340 0.000 0.983 97 N HN 0.553 nan 8.380 nan 0.000 0.429 98 F N 1.465 121.368 119.950 -0.078 0.000 2.171 98 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 98 F C 2.049 177.804 175.800 -0.076 0.000 1.090 98 F CA 1.077 59.027 58.000 -0.083 0.000 1.293 98 F CB -0.136 38.813 39.000 -0.085 0.000 1.013 98 F HN -0.032 nan 8.300 nan 0.000 0.486 99 K N 0.166 120.612 120.400 0.076 0.000 2.148 99 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 99 K C 1.958 178.525 176.600 -0.055 0.000 1.050 99 K CA 1.123 57.416 56.287 0.011 0.000 0.942 99 K CB -0.342 32.144 32.500 -0.023 0.000 0.724 99 K HN 0.319 nan 8.250 nan 0.000 0.446 100 L N 0.457 121.577 121.223 -0.171 0.000 2.072 100 L HA -0.137 4.202 4.340 -0.000 0.000 0.205 100 L C 2.390 179.231 176.870 -0.048 0.000 1.079 100 L CA 0.458 55.109 54.840 -0.315 0.000 0.752 100 L CB -0.461 41.269 42.059 -0.549 0.000 0.906 100 L HN 0.120 nan 8.230 nan 0.000 0.436 101 L N -0.402 120.790 121.223 -0.052 0.000 2.093 101 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 101 L C 2.582 179.478 176.870 0.043 0.000 1.085 101 L CA 1.617 56.449 54.840 -0.013 0.000 0.755 101 L CB -0.510 41.508 42.059 -0.068 0.000 0.904 101 L HN 0.071 nan 8.230 nan 0.000 0.435 102 S N -1.125 114.611 115.700 0.059 0.000 2.359 102 S HA -0.302 4.168 4.470 -0.000 0.000 0.224 102 S C 1.947 176.620 174.600 0.121 0.000 1.035 102 S CA 1.597 59.849 58.200 0.086 0.000 1.018 102 S CB -0.682 62.568 63.200 0.084 0.000 0.876 102 S HN 0.763 nan 8.310 nan 0.000 0.448 103 H N 1.612 120.717 119.070 0.060 0.000 2.319 103 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 103 H C 2.146 177.533 175.328 0.098 0.000 1.092 103 H CA 1.996 58.100 56.048 0.093 0.000 1.302 103 H CB -0.477 29.348 29.762 0.105 0.000 1.373 103 H HN 0.242 nan 8.280 nan 0.000 0.497 104 S N -0.039 115.690 115.700 0.047 0.000 2.383 104 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 104 S C 2.308 176.867 174.600 -0.068 0.000 1.030 104 S CA 1.251 59.438 58.200 -0.022 0.000 1.002 104 S CB -0.327 62.913 63.200 0.067 0.000 0.829 104 S HN 0.350 nan 8.310 nan 0.000 0.467 105 L N 0.944 122.164 121.223 -0.004 0.000 2.027 105 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 105 L C 2.217 179.088 176.870 0.002 0.000 1.074 105 L CA 1.079 55.946 54.840 0.044 0.000 0.745 105 L CB -0.433 41.696 42.059 0.117 0.000 0.898 105 L HN 0.302 nan 8.230 nan 0.000 0.433 106 L N -1.276 119.936 121.223 -0.017 0.000 2.046 106 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 106 L C 2.480 179.153 176.870 -0.328 0.000 1.077 106 L CA 0.865 55.664 54.840 -0.068 0.000 0.747 106 L CB -0.601 41.480 42.059 0.036 0.000 0.896 106 L HN 0.097 nan 8.230 nan 0.000 0.432 107 V N -0.475 119.228 119.914 -0.351 0.000 2.343 107 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 107 V C 2.564 178.459 176.094 -0.332 0.000 1.051 107 V CA 2.325 64.399 62.300 -0.375 0.000 1.036 107 V CB -0.775 30.836 31.823 -0.353 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.562 114.972 114.554 -0.239 0.000 2.708 108 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 108 T C 1.897 176.435 174.700 -0.271 0.000 1.037 108 T CA 1.639 63.621 62.100 -0.197 0.000 1.146 108 T CB -0.321 68.482 68.868 -0.108 0.000 0.865 108 T HN 0.296 nan 8.240 nan 0.000 0.435 109 L N 0.736 121.792 121.223 -0.278 0.000 2.046 109 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 109 L C 3.105 179.698 176.870 -0.462 0.000 1.077 109 L CA 1.197 55.875 54.840 -0.269 0.000 0.747 109 L CB -0.761 41.288 42.059 -0.017 0.000 0.896 109 L HN 0.255 nan 8.230 nan 0.000 0.432 110 A N 0.227 122.508 122.820 -0.897 0.000 1.908 110 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 110 A C 2.549 179.833 177.584 -0.500 0.000 1.181 110 A CA 2.185 53.574 52.037 -1.079 0.000 0.627 110 A CB -0.760 17.482 19.000 -1.264 0.000 0.818 110 A HN 0.523 nan 8.150 nan 0.000 0.445 111 S N -1.168 114.261 115.700 -0.451 0.000 2.402 111 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 111 S C 1.758 176.072 174.600 -0.477 0.000 1.021 111 S CA 1.373 59.318 58.200 -0.426 0.000 0.974 111 S CB -0.694 62.233 63.200 -0.456 0.000 0.800 111 S HN 0.719 nan 8.310 nan 0.000 0.484 112 H N 0.401 119.261 119.070 -0.349 0.000 2.582 112 H HA 0.376 4.931 4.556 -0.000 0.000 0.269 112 H C 0.322 175.548 175.328 -0.170 0.000 0.962 112 H CA 0.552 56.417 56.048 -0.304 0.000 1.230 112 H CB 0.352 29.780 29.762 -0.556 0.000 1.445 112 H HN 0.389 nan 8.280 nan 0.000 0.528 113 L N 2.684 123.881 121.223 -0.043 0.000 2.892 113 L HA 0.211 4.550 4.340 -0.000 0.000 0.251 113 L C -1.739 175.164 176.870 0.055 0.000 1.339 113 L CA -1.291 53.569 54.840 0.033 0.000 0.900 113 L CB 1.102 43.222 42.059 0.102 0.000 1.246 113 L HN -0.069 nan 8.230 nan 0.000 0.524 114 P HA -0.151 nan 4.420 nan 0.000 0.215 114 P C 1.475 178.827 177.300 0.087 0.000 1.153 114 P CA 1.283 64.401 63.100 0.031 0.000 0.853 114 P CB 0.489 32.180 31.700 -0.015 0.000 0.788 115 S N -0.116 115.623 115.700 0.066 0.000 2.368 115 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 115 S C 1.528 176.176 174.600 0.080 0.000 1.029 115 S CA 1.397 59.635 58.200 0.063 0.000 0.988 115 S CB -0.718 62.508 63.200 0.043 0.000 0.838 115 S HN 0.266 nan 8.310 nan 0.000 0.462 116 D N -0.078 120.383 120.400 0.102 0.000 2.289 116 D HA 0.033 4.673 4.640 -0.000 0.000 0.207 116 D C 0.246 176.629 176.300 0.138 0.000 0.966 116 D CA 0.302 54.365 54.000 0.105 0.000 0.868 116 D CB -0.097 40.768 40.800 0.108 0.000 0.943 116 D HN 0.326 nan 8.370 nan 0.000 0.514 117 F N 3.259 123.222 119.950 0.021 0.000 2.626 117 F HA 0.084 4.611 4.527 -0.000 0.000 0.353 117 F C 0.784 176.611 175.800 0.045 0.000 1.230 117 F CA -0.490 57.524 58.000 0.024 0.000 1.298 117 F CB -0.278 38.713 39.000 -0.016 0.000 1.670 117 F HN -0.279 nan 8.300 nan 0.000 0.633 118 T N 1.484 115.989 114.554 -0.082 0.000 2.847 118 T HA 0.310 4.659 4.350 -0.000 0.000 0.279 118 T C -1.656 172.976 174.700 -0.114 0.000 0.984 118 T CA -1.809 60.263 62.100 -0.047 0.000 0.988 118 T CB 1.335 70.188 68.868 -0.025 0.000 1.040 118 T HN 0.110 nan 8.240 nan 0.000 0.528 119 P HA -0.098 nan 4.420 nan 0.000 0.216 119 P C 1.597 178.847 177.300 -0.084 0.000 1.150 119 P CA 1.621 64.696 63.100 -0.042 0.000 0.843 119 P CB -0.304 31.382 31.700 -0.023 0.000 0.787 120 A N -0.858 121.918 122.820 -0.073 0.000 1.873 120 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 120 A C 2.364 179.899 177.584 -0.082 0.000 1.186 120 A CA 1.647 53.645 52.037 -0.065 0.000 0.616 120 A CB -1.581 17.393 19.000 -0.043 0.000 0.823 120 A HN 0.032 nan 8.150 nan 0.000 0.442 121 V N -0.409 119.430 119.914 -0.125 0.000 2.358 121 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 121 V C 2.403 178.365 176.094 -0.220 0.000 1.047 121 V CA 2.308 64.517 62.300 -0.153 0.000 1.035 121 V CB -1.015 30.714 31.823 -0.156 0.000 0.658 121 V HN 0.850 nan 8.190 nan 0.000 0.452 122 H N 0.181 118.913 119.070 -0.564 0.000 2.289 122 H HA -0.219 4.337 4.556 -0.000 0.000 0.296 122 H C 2.249 177.472 175.328 -0.175 0.000 1.091 122 H CA 1.623 57.320 56.048 -0.584 0.000 1.274 122 H CB 0.045 29.474 29.762 -0.555 0.000 1.364 122 H HN 0.420 nan 8.280 nan 0.000 0.490 123 A N -0.095 122.712 122.820 -0.021 0.000 1.933 123 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 123 A C 2.580 180.182 177.584 0.031 0.000 1.175 123 A CA 1.718 53.737 52.037 -0.029 0.000 0.628 123 A CB -0.690 18.268 19.000 -0.070 0.000 0.814 123 A HN 0.488 nan 8.150 nan 0.000 0.444 124 S N -0.268 115.445 115.700 0.022 0.000 2.355 124 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 124 S C 1.832 176.501 174.600 0.116 0.000 1.031 124 S CA 1.410 59.637 58.200 0.045 0.000 0.993 124 S CB -0.418 62.788 63.200 0.009 0.000 0.859 124 S HN 0.509 nan 8.310 nan 0.000 0.453 125 L N 1.080 122.386 121.223 0.138 0.000 2.093 125 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 125 L C 2.309 179.342 176.870 0.271 0.000 1.085 125 L CA 1.361 56.355 54.840 0.257 0.000 0.755 125 L CB -0.541 41.674 42.059 0.262 0.000 0.904 125 L HN 0.292 nan 8.230 nan 0.000 0.435 126 D N 0.169 120.702 120.400 0.221 0.000 2.092 126 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 126 D C 2.211 178.587 176.300 0.127 0.000 0.994 126 D CA 1.430 55.544 54.000 0.190 0.000 0.828 126 D CB 0.153 41.068 40.800 0.192 0.000 0.963 126 D HN 0.055 nan 8.370 nan 0.000 0.450 127 K N -0.783 119.686 120.400 0.115 0.000 2.057 127 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 127 K C 2.117 178.784 176.600 0.111 0.000 1.049 127 K CA 0.868 57.208 56.287 0.087 0.000 0.931 127 K CB -0.400 32.146 32.500 0.077 0.000 0.714 127 K HN 0.244 nan 8.250 nan 0.000 0.440 128 F N 2.140 122.092 119.950 0.004 0.000 2.046 128 F HA -0.198 4.329 4.527 -0.001 0.000 0.297 128 F C 1.871 177.658 175.800 -0.022 0.000 1.123 128 F CA 1.410 59.398 58.000 -0.020 0.000 1.199 128 F CB -0.612 38.371 39.000 -0.029 0.000 0.972 128 F HN -0.125 nan 8.300 nan 0.000 0.474 129 L N 0.209 121.289 121.223 -0.237 0.000 2.079 129 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 129 L C 2.799 179.543 176.870 -0.209 0.000 1.081 129 L CA 1.212 55.859 54.840 -0.321 0.000 0.752 129 L CB -1.288 40.727 42.059 -0.073 0.000 0.896 129 L HN 0.329 nan 8.230 nan 0.000 0.433 130 A N 0.177 122.936 122.820 -0.102 0.000 1.902 130 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 130 A C 2.043 179.553 177.584 -0.123 0.000 1.181 130 A CA 2.148 54.139 52.037 -0.076 0.000 0.623 130 A CB -0.620 18.366 19.000 -0.024 0.000 0.818 130 A HN 0.411 nan 8.150 nan 0.000 0.443 131 N N -0.119 118.504 118.700 -0.130 0.000 2.084 131 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 131 N C 1.574 176.963 175.510 -0.201 0.000 1.030 131 N CA 1.531 54.504 53.050 -0.128 0.000 0.849 131 N CB -0.424 38.022 38.487 -0.069 0.000 1.012 131 N HN 0.209 nan 8.380 nan 0.000 0.423 132 V N 0.217 119.944 119.914 -0.311 0.000 2.255 132 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 132 V C 2.165 178.077 176.094 -0.303 0.000 1.051 132 V CA 1.828 63.921 62.300 -0.345 0.000 1.018 132 V CB -0.819 30.686 31.823 -0.530 0.000 0.641 132 V HN 0.311 nan 8.190 nan 0.000 0.445 133 S N -0.453 115.076 115.700 -0.284 0.000 2.370 133 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 133 S C 2.064 176.377 174.600 -0.478 0.000 1.033 133 S CA 2.044 60.006 58.200 -0.396 0.000 1.011 133 S CB -0.541 62.545 63.200 -0.191 0.000 0.852 133 S HN 0.694 nan 8.310 nan 0.000 0.457 134 T N 2.162 116.542 114.554 -0.289 0.000 2.684 134 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 134 T C 1.942 176.496 174.700 -0.243 0.000 1.036 134 T CA 1.421 63.385 62.100 -0.227 0.000 1.148 134 T CB -0.467 68.318 68.868 -0.138 0.000 0.863 134 T HN 0.204 nan 8.240 nan 0.000 0.436 135 V N 1.542 121.318 119.914 -0.231 0.000 2.343 135 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 135 V C 2.413 178.351 176.094 -0.260 0.000 1.051 135 V CA 1.406 63.586 62.300 -0.200 0.000 1.036 135 V CB -0.654 31.072 31.823 -0.160 0.000 0.654 135 V HN 0.469 nan 8.190 nan 0.000 0.451 136 L N 0.684 121.686 121.223 -0.369 0.000 2.456 136 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 136 L C 1.902 178.442 176.870 -0.550 0.000 1.148 136 L CA 1.660 56.242 54.840 -0.430 0.000 0.825 136 L CB -0.712 41.041 42.059 -0.510 0.000 0.937 136 L HN 0.589 nan 8.230 nan 0.000 0.450 137 T N -5.666 108.541 114.554 -0.579 0.000 3.228 137 T HA 0.101 4.450 4.350 -0.000 0.000 0.278 137 T C 1.469 175.949 174.700 -0.366 0.000 1.014 137 T CA 0.278 62.033 62.100 -0.574 0.000 0.904 137 T CB 0.337 69.002 68.868 -0.338 0.000 1.110 137 T HN 0.252 nan 8.240 nan 0.000 0.541 138 S N 1.963 117.490 115.700 -0.288 0.000 2.388 138 S HA 0.075 4.544 4.470 -0.000 0.000 0.223 138 S C 1.145 175.673 174.600 -0.120 0.000 1.034 138 S CA -0.159 57.954 58.200 -0.146 0.000 0.963 138 S CB -0.431 62.700 63.200 -0.116 0.000 0.827 138 S HN 0.485 nan 8.310 nan 0.000 0.481 139 K N 1.136 121.429 120.400 -0.178 0.000 2.518 139 K HA 0.203 4.523 4.320 -0.000 0.000 0.244 139 K C -0.675 175.888 176.600 -0.061 0.000 1.232 139 K CA -0.243 55.989 56.287 -0.091 0.000 1.189 139 K CB -0.222 32.233 32.500 -0.075 0.000 1.737 139 K HN 0.336 nan 8.250 nan 0.000 0.333 140 Y N 0.710 121.042 120.300 0.052 0.000 2.546 140 Y HA 0.042 4.591 4.550 -0.000 0.000 0.287 140 Y C 1.281 177.250 175.900 0.115 0.000 1.158 140 Y CA 0.366 58.512 58.100 0.077 0.000 1.307 140 Y CB 0.100 38.586 38.460 0.044 0.000 1.036 140 Y HN 0.246 nan 8.280 nan 0.000 0.532 141 R N 0.000 120.638 120.500 0.230 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.214 56.100 0.190 0.000 0.921 141 R CB 0.000 30.362 30.300 0.103 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535