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 1iwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SNLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 5.022 126.261 121.223 0.027 0.000 2.417 2 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 2 L C 1.101 177.980 176.870 0.014 0.000 1.158 2 L CA 0.473 55.330 54.840 0.028 0.000 0.819 2 L CB 1.541 43.629 42.059 0.049 0.000 1.112 2 L HN 0.926 nan 8.230 nan 0.000 0.458 3 S N 1.910 117.616 115.700 0.010 0.000 2.580 3 S HA 0.120 4.590 4.470 -0.000 0.000 0.261 3 S C 1.221 175.821 174.600 -0.000 0.000 1.366 3 S CA -0.056 58.145 58.200 0.003 0.000 0.996 3 S CB 1.034 64.234 63.200 0.001 0.000 0.902 3 S HN 0.713 nan 8.310 nan 0.000 0.566 4 A N 1.920 124.737 122.820 -0.003 0.000 1.933 4 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 4 A C 2.453 180.032 177.584 -0.009 0.000 1.175 4 A CA 1.784 53.817 52.037 -0.007 0.000 0.628 4 A CB -1.692 17.304 19.000 -0.007 0.000 0.814 4 A HN 1.405 nan 8.150 nan 0.000 0.444 5 A N -0.103 122.713 122.820 -0.007 0.000 1.930 5 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 5 A C 1.788 179.367 177.584 -0.009 0.000 1.175 5 A CA 1.798 53.831 52.037 -0.008 0.000 0.627 5 A CB -0.485 18.510 19.000 -0.008 0.000 0.815 5 A HN 0.461 nan 8.150 nan 0.000 0.443 6 D N -0.177 120.220 120.400 -0.005 0.000 2.117 6 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 6 D C 1.907 178.199 176.300 -0.014 0.000 0.982 6 D CA 1.217 55.216 54.000 -0.001 0.000 0.828 6 D CB -0.260 40.549 40.800 0.015 0.000 0.967 6 D HN 0.462 nan 8.370 nan 0.000 0.464 7 K N 0.144 120.533 120.400 -0.018 0.000 2.063 7 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 7 K C 2.155 178.725 176.600 -0.049 0.000 1.048 7 K CA 1.254 57.516 56.287 -0.041 0.000 0.928 7 K CB -0.181 32.301 32.500 -0.030 0.000 0.713 7 K HN 0.057 nan 8.250 nan 0.000 0.442 8 T N 1.057 115.593 114.554 -0.030 0.000 2.708 8 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 8 T C 1.521 176.209 174.700 -0.020 0.000 1.037 8 T CA 1.590 63.676 62.100 -0.023 0.000 1.146 8 T CB -0.364 68.495 68.868 -0.015 0.000 0.865 8 T HN 0.353 nan 8.240 nan 0.000 0.435 9 N N 0.301 118.991 118.700 -0.017 0.000 2.120 9 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 9 N C 1.855 177.360 175.510 -0.009 0.000 1.024 9 N CA 0.869 53.914 53.050 -0.009 0.000 0.852 9 N CB -0.159 38.322 38.487 -0.009 0.000 1.003 9 N HN 0.124 nan 8.380 nan 0.000 0.424 10 V N 1.586 121.471 119.914 -0.048 0.000 2.358 10 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 10 V C 1.974 178.015 176.094 -0.088 0.000 1.047 10 V CA 1.605 63.835 62.300 -0.116 0.000 1.035 10 V CB -0.343 31.305 31.823 -0.292 0.000 0.658 10 V HN 0.265 nan 8.190 nan 0.000 0.452 11 K N 0.339 120.691 120.400 -0.081 0.000 2.097 11 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 11 K C 2.295 178.922 176.600 0.046 0.000 1.049 11 K CA 1.393 57.666 56.287 -0.025 0.000 0.933 11 K CB -0.403 32.073 32.500 -0.041 0.000 0.717 11 K HN 0.471 nan 8.250 nan 0.000 0.442 12 A N 1.655 124.493 122.820 0.031 0.000 1.877 12 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 12 A C 2.413 180.043 177.584 0.076 0.000 1.186 12 A CA 1.853 53.916 52.037 0.043 0.000 0.620 12 A CB -0.779 18.237 19.000 0.026 0.000 0.822 12 A HN 0.319 nan 8.150 nan 0.000 0.443 13 A N -1.761 121.118 122.820 0.099 0.000 1.902 13 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 13 A C 2.139 179.832 177.584 0.183 0.000 1.181 13 A CA 1.278 53.400 52.037 0.141 0.000 0.623 13 A CB -0.887 18.219 19.000 0.177 0.000 0.818 13 A HN 0.815 nan 8.150 nan 0.000 0.443 14 W N 1.474 122.767 121.300 -0.012 0.000 2.425 14 W HA -0.174 4.486 4.660 0.000 0.000 0.277 14 W C 2.515 179.039 176.519 0.008 0.000 1.231 14 W CA 1.668 59.012 57.345 -0.003 0.000 1.248 14 W CB -0.018 29.401 29.460 -0.068 0.000 1.117 14 W HN 0.581 nan 8.180 nan 0.000 0.568 15 S N 0.309 116.082 115.700 0.122 0.000 2.423 15 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 15 S C 1.485 176.075 174.600 -0.016 0.000 1.014 15 S CA 1.158 59.381 58.200 0.039 0.000 0.965 15 S CB -0.344 62.882 63.200 0.042 0.000 0.785 15 S HN 0.135 nan 8.310 nan 0.000 0.495 16 K N 0.837 121.237 120.400 -0.001 0.000 2.366 16 K HA 0.241 4.561 4.320 -0.000 0.000 0.198 16 K C 1.659 178.247 176.600 -0.020 0.000 1.044 16 K CA 0.533 56.824 56.287 0.006 0.000 0.973 16 K CB -0.253 32.273 32.500 0.043 0.000 0.767 16 K HN 0.242 nan 8.250 nan 0.000 0.475 17 V N 0.585 120.414 119.914 -0.141 0.000 2.867 17 V HA -0.139 3.981 4.120 -0.000 0.000 0.260 17 V C 1.457 177.424 176.094 -0.211 0.000 1.099 17 V CA 1.320 63.471 62.300 -0.250 0.000 1.122 17 V CB -1.344 30.029 31.823 -0.748 0.000 0.708 17 V HN 0.640 nan 8.190 nan 0.000 0.490 18 G N 0.546 109.247 108.800 -0.165 0.000 2.596 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.295 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.295 18 G C 0.753 175.483 174.900 -0.284 0.000 1.240 18 G CA 0.082 45.077 45.100 -0.175 0.000 0.985 18 G HN 1.065 nan 8.290 nan 0.000 0.555 19 G N -1.259 107.287 108.800 -0.424 0.000 3.609 19 G HA2 0.458 4.418 3.960 -0.000 0.000 0.280 19 G HA3 0.458 4.418 3.960 -0.000 0.000 0.280 19 G C 0.695 175.292 174.900 -0.504 0.000 1.155 19 G CA 0.753 45.625 45.100 -0.380 0.000 0.876 19 G HN 0.695 nan 8.290 nan 0.000 0.535 20 H N 0.339 119.128 119.070 -0.468 0.000 2.526 20 H HA 0.242 4.798 4.556 -0.000 0.000 0.274 20 H C 2.281 177.124 175.328 -0.808 0.000 0.999 20 H CA 0.409 56.018 56.048 -0.731 0.000 1.157 20 H CB 0.503 29.527 29.762 -1.230 0.000 1.407 20 H HN 0.420 nan 8.280 nan 0.000 0.568 21 A N 0.767 123.337 122.820 -0.417 0.000 1.933 21 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 21 A C 2.719 180.277 177.584 -0.045 0.000 1.175 21 A CA 1.583 53.489 52.037 -0.219 0.000 0.628 21 A CB -0.880 18.138 19.000 0.030 0.000 0.814 21 A HN 0.450 nan 8.150 nan 0.000 0.444 22 G N -0.746 108.023 108.800 -0.052 0.000 2.403 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 22 G C 1.472 176.383 174.900 0.019 0.000 1.154 22 G CA 0.969 46.075 45.100 0.011 0.000 0.784 22 G HN 0.663 nan 8.290 nan 0.000 0.538 23 E N -0.499 119.677 120.200 -0.040 0.000 2.051 23 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 23 E C 2.056 178.736 176.600 0.133 0.000 0.991 23 E CA 0.792 57.200 56.400 0.014 0.000 0.799 23 E CB -0.196 29.483 29.700 -0.034 0.000 0.748 23 E HN 0.445 nan 8.360 nan 0.000 0.449 24 Y N 0.229 120.493 120.300 -0.061 0.000 2.242 24 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 24 Y C 2.518 178.431 175.900 0.021 0.000 1.137 24 Y CA 1.019 59.087 58.100 -0.053 0.000 1.181 24 Y CB -1.242 37.166 38.460 -0.088 0.000 0.989 24 Y HN 0.174 nan 8.280 nan 0.000 0.527 25 G N -0.346 108.580 108.800 0.210 0.000 2.418 25 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 25 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 25 G C 1.978 176.945 174.900 0.112 0.000 1.158 25 G CA 1.173 46.368 45.100 0.158 0.000 0.771 25 G HN 0.448 nan 8.290 nan 0.000 0.545 26 A N 0.793 123.681 122.820 0.113 0.000 1.902 26 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 26 A C 2.159 179.799 177.584 0.093 0.000 1.181 26 A CA 2.082 54.182 52.037 0.105 0.000 0.623 26 A CB -0.499 18.561 19.000 0.099 0.000 0.818 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 E N -0.125 120.142 120.200 0.112 0.000 2.077 27 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 27 E C 2.112 178.736 176.600 0.039 0.000 0.989 27 E CA 1.082 57.544 56.400 0.103 0.000 0.800 27 E CB -0.298 29.487 29.700 0.141 0.000 0.746 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.112 123.948 122.820 0.026 0.000 1.908 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 28 A C 2.217 179.735 177.584 -0.109 0.000 1.181 28 A CA 1.410 53.432 52.037 -0.025 0.000 0.627 28 A CB -0.760 18.248 19.000 0.013 0.000 0.818 28 A HN 0.342 nan 8.150 nan 0.000 0.445 29 L N -1.004 120.133 121.223 -0.143 0.000 2.017 29 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 29 L C 2.711 179.271 176.870 -0.517 0.000 1.073 29 L CA 1.918 56.499 54.840 -0.431 0.000 0.745 29 L CB -0.483 41.397 42.059 -0.299 0.000 0.894 29 L HN 0.610 nan 8.230 nan 0.000 0.432 30 E N 0.323 120.457 120.200 -0.109 0.000 2.077 30 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 30 E C 2.350 178.958 176.600 0.012 0.000 0.989 30 E CA 1.050 57.490 56.400 0.067 0.000 0.800 30 E CB 0.098 29.896 29.700 0.164 0.000 0.746 30 E HN 0.353 nan 8.360 nan 0.000 0.452 31 R N -0.034 120.449 120.500 -0.028 0.000 2.105 31 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 31 R C 2.511 178.813 176.300 0.004 0.000 1.135 31 R CA 1.685 57.773 56.100 -0.020 0.000 0.967 31 R CB -0.301 29.977 30.300 -0.036 0.000 0.861 31 R HN 0.346 nan 8.270 nan 0.000 0.442 32 M N -0.076 119.487 119.600 -0.060 0.000 2.099 32 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 32 M C 1.377 177.726 176.300 0.082 0.000 1.067 32 M CA 1.747 57.067 55.300 0.033 0.000 1.124 32 M CB -0.007 32.461 32.600 -0.221 0.000 1.353 32 M HN 0.007 nan 8.290 nan 0.000 0.410 33 F N 0.674 120.667 119.950 0.071 0.000 2.134 33 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 33 F C 2.101 177.921 175.800 0.033 0.000 1.097 33 F CA 1.244 59.271 58.000 0.044 0.000 1.264 33 F CB -1.051 37.941 39.000 -0.014 0.000 1.001 33 F HN 0.149 nan 8.300 nan 0.000 0.479 34 L N -1.082 120.245 121.223 0.173 0.000 2.095 34 L HA -0.006 4.334 4.340 -0.000 0.000 0.204 34 L C 2.647 179.487 176.870 -0.050 0.000 1.080 34 L CA 1.295 56.171 54.840 0.061 0.000 0.759 34 L CB -1.238 40.839 42.059 0.030 0.000 0.914 34 L HN 0.225 nan 8.230 nan 0.000 0.439 35 G N -0.568 108.145 108.800 -0.145 0.000 2.494 35 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 35 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 35 G C 0.324 174.723 174.900 -0.834 0.000 1.140 35 G CA 0.079 44.875 45.100 -0.507 0.000 0.801 35 G HN 0.231 nan 8.290 nan 0.000 0.536 36 F N 0.003 119.993 119.950 0.066 0.000 2.660 36 F HA 0.377 4.904 4.527 -0.000 0.000 0.352 36 F C -2.009 173.855 175.800 0.108 0.000 1.257 36 F CA -2.217 55.826 58.000 0.072 0.000 1.200 36 F CB 2.224 41.259 39.000 0.058 0.000 1.473 36 F HN -0.115 nan 8.300 nan 0.000 0.561 37 P HA -0.147 nan 4.420 nan 0.000 0.222 37 P C 1.780 179.192 177.300 0.186 0.000 1.147 37 P CA 1.511 64.714 63.100 0.170 0.000 0.790 37 P CB -0.074 31.681 31.700 0.093 0.000 0.780 38 T N -3.268 111.401 114.554 0.191 0.000 2.803 38 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 38 T C 1.694 176.542 174.700 0.246 0.000 1.052 38 T CA 2.077 64.281 62.100 0.174 0.000 1.136 38 T CB -1.901 67.064 68.868 0.162 0.000 0.864 38 T HN 0.245 nan 8.240 nan 0.000 0.467 39 T N -0.142 114.609 114.554 0.327 0.000 3.072 39 T HA 0.093 4.443 4.350 -0.000 0.000 0.266 39 T C 1.749 176.790 174.700 0.569 0.000 1.127 39 T CA 0.371 62.744 62.100 0.456 0.000 1.107 39 T CB -0.362 68.715 68.868 0.348 0.000 0.910 39 T HN 0.413 nan 8.240 nan 0.000 0.513 40 K N 1.496 122.125 120.400 0.383 0.000 2.283 40 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 40 K C 2.527 179.206 176.600 0.131 0.000 1.048 40 K CA 1.602 57.995 56.287 0.177 0.000 0.948 40 K CB -0.524 31.982 32.500 0.010 0.000 0.742 40 K HN 0.688 nan 8.250 nan 0.000 0.458 41 T N -2.047 112.564 114.554 0.096 0.000 3.113 41 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 41 T C 1.527 176.123 174.700 -0.173 0.000 1.143 41 T CA 0.561 62.621 62.100 -0.066 0.000 1.090 41 T CB -0.336 68.451 68.868 -0.135 0.000 0.922 41 T HN 0.149 nan 8.240 nan 0.000 0.521 42 Y N 0.370 120.642 120.300 -0.046 0.000 2.561 42 Y HA 0.319 4.869 4.550 -0.000 0.000 0.291 42 Y C 0.424 175.940 175.900 -0.639 0.000 1.141 42 Y CA -0.133 57.774 58.100 -0.322 0.000 1.303 42 Y CB -0.011 38.211 38.460 -0.397 0.000 1.015 42 Y HN 0.272 nan 8.280 nan 0.000 0.547 43 F N 0.155 119.989 119.950 -0.193 0.000 2.597 43 F HA 0.332 4.859 4.527 -0.000 0.000 0.336 43 F C -1.796 173.865 175.800 -0.230 0.000 1.432 43 F CA -2.441 55.321 58.000 -0.398 0.000 1.120 43 F CB 0.524 39.062 39.000 -0.770 0.000 1.253 43 F HN -0.118 nan 8.300 nan 0.000 0.546 44 P HA -0.147 nan 4.420 nan 0.000 0.223 44 P C 0.622 177.881 177.300 -0.069 0.000 1.151 44 P CA 1.530 64.521 63.100 -0.181 0.000 0.787 44 P CB 0.176 31.657 31.700 -0.367 0.000 0.788 45 H N -1.707 117.481 119.070 0.197 0.000 2.487 45 H HA 0.306 4.862 4.556 0.000 0.000 0.290 45 H C 0.063 175.553 175.328 0.269 0.000 1.081 45 H CA -0.658 55.499 56.048 0.182 0.000 1.116 45 H CB -0.600 29.241 29.762 0.132 0.000 1.560 45 H HN 0.097 nan 8.280 nan 0.000 0.548 46 F N 1.202 121.202 119.950 0.082 0.000 2.432 46 F HA 0.180 4.707 4.527 0.000 0.000 0.329 46 F C 0.791 176.580 175.800 -0.019 0.000 1.076 46 F CA -1.613 56.410 58.000 0.039 0.000 1.018 46 F CB 1.117 40.120 39.000 0.006 0.000 1.201 46 F HN -0.058 nan 8.300 nan 0.000 0.489 47 D N 2.667 123.135 120.400 0.114 0.000 2.336 47 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 47 D C 0.286 176.616 176.300 0.050 0.000 1.213 47 D CA 0.267 54.300 54.000 0.055 0.000 0.870 47 D CB 0.510 41.322 40.800 0.021 0.000 1.076 47 D HN 0.507 nan 8.370 nan 0.000 0.483 48 L N 2.677 123.887 121.223 -0.021 0.000 2.607 48 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 48 L C 1.126 178.002 176.870 0.011 0.000 1.123 48 L CA -0.288 54.489 54.840 -0.106 0.000 0.890 48 L CB -0.294 41.529 42.059 -0.394 0.000 1.103 48 L HN 0.344 nan 8.230 nan 0.000 0.468 49 S N -1.288 114.433 115.700 0.035 0.000 2.573 49 S HA -0.021 4.449 4.470 -0.000 0.000 0.277 49 S C 0.102 174.765 174.600 0.104 0.000 1.346 49 S CA -0.421 57.822 58.200 0.071 0.000 1.034 49 S CB 0.453 63.685 63.200 0.052 0.000 0.879 49 S HN 0.346 nan 8.310 nan 0.000 0.528 50 H N 1.380 120.479 119.070 0.049 0.000 3.001 50 H HA 0.382 4.938 4.556 -0.000 0.000 0.334 50 H C 1.619 176.977 175.328 0.050 0.000 1.034 50 H CA 1.565 57.646 56.048 0.055 0.000 1.420 50 H CB -0.127 29.661 29.762 0.043 0.000 1.405 50 H HN 1.233 nan 8.280 nan 0.000 0.593 51 G N 3.072 111.513 108.800 -0.598 0.000 2.179 51 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 51 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 51 G C 0.480 175.294 174.900 -0.143 0.000 0.977 51 G CA 0.564 45.416 45.100 -0.413 0.000 0.641 51 G HN 1.143 nan 8.290 nan 0.000 0.533 52 S N 0.403 116.063 115.700 -0.067 0.000 2.552 52 S HA 0.549 5.019 4.470 -0.000 0.000 0.289 52 S C 1.884 176.480 174.600 -0.006 0.000 1.304 52 S CA 0.649 58.840 58.200 -0.015 0.000 1.063 52 S CB 1.422 64.636 63.200 0.023 0.000 0.848 52 S HN 1.821 nan 8.310 nan 0.000 0.499 53 A N 3.672 126.484 122.820 -0.013 0.000 1.940 53 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 53 A C 2.298 179.884 177.584 0.004 0.000 1.176 53 A CA 1.909 53.940 52.037 -0.009 0.000 0.631 53 A CB -0.908 18.079 19.000 -0.022 0.000 0.814 53 A HN 0.965 nan 8.150 nan 0.000 0.446 54 Q N -0.828 118.960 119.800 -0.020 0.000 2.123 54 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 54 Q C 2.079 178.185 176.000 0.176 0.000 0.966 54 Q CA 1.421 57.193 55.803 -0.053 0.000 0.845 54 Q CB -0.199 28.332 28.738 -0.345 0.000 0.907 54 Q HN 0.501 nan 8.270 nan 0.000 0.439 55 V N 1.389 121.425 119.914 0.204 0.000 2.453 55 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 55 V C 2.002 178.220 176.094 0.206 0.000 1.048 55 V CA 1.535 63.998 62.300 0.272 0.000 1.049 55 V CB -0.408 31.549 31.823 0.224 0.000 0.672 55 V HN 0.305 nan 8.190 nan 0.000 0.457 56 K N 0.838 121.308 120.400 0.118 0.000 2.063 56 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 56 K C 2.302 178.965 176.600 0.105 0.000 1.048 56 K CA 1.657 57.995 56.287 0.085 0.000 0.928 56 K CB -0.503 32.018 32.500 0.035 0.000 0.713 56 K HN 0.468 nan 8.250 nan 0.000 0.442 57 A N 1.201 124.093 122.820 0.119 0.000 1.898 57 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 57 A C 1.997 179.684 177.584 0.173 0.000 1.181 57 A CA 1.620 53.728 52.037 0.119 0.000 0.620 57 A CB -0.715 18.345 19.000 0.100 0.000 0.819 57 A HN 0.340 nan 8.150 nan 0.000 0.442 58 H N -0.378 118.812 119.070 0.201 0.000 2.387 58 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 58 H C 2.218 177.657 175.328 0.184 0.000 1.090 58 H CA 1.637 57.843 56.048 0.263 0.000 1.332 58 H CB -0.426 29.585 29.762 0.415 0.000 1.386 58 H HN 0.384 nan 8.280 nan 0.000 0.516 59 G N 0.254 109.161 108.800 0.177 0.000 2.442 59 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 59 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 59 G C 1.692 176.630 174.900 0.064 0.000 1.141 59 G CA 0.961 46.125 45.100 0.107 0.000 0.763 59 G HN 0.443 nan 8.290 nan 0.000 0.554 60 K N 0.634 121.066 120.400 0.053 0.000 2.057 60 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 60 K C 2.452 179.065 176.600 0.022 0.000 1.049 60 K CA 1.422 57.731 56.287 0.037 0.000 0.931 60 K CB -0.156 32.363 32.500 0.033 0.000 0.714 60 K HN 0.256 nan 8.250 nan 0.000 0.440 61 K N 0.138 120.519 120.400 -0.031 0.000 2.002 61 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 61 K C 2.074 178.654 176.600 -0.034 0.000 1.048 61 K CA 1.623 57.873 56.287 -0.063 0.000 0.930 61 K CB -0.199 32.186 32.500 -0.192 0.000 0.714 61 K HN -0.015 nan 8.250 nan 0.000 0.438 62 V N 1.093 120.971 119.914 -0.059 0.000 2.295 62 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 62 V C 2.427 178.588 176.094 0.113 0.000 1.049 62 V CA 2.247 64.566 62.300 0.032 0.000 1.024 62 V CB -0.994 30.864 31.823 0.059 0.000 0.648 62 V HN 0.540 nan 8.190 nan 0.000 0.447 63 G N -0.494 108.392 108.800 0.143 0.000 2.418 63 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 63 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 63 G C 1.237 176.282 174.900 0.241 0.000 1.158 63 G CA 1.012 46.259 45.100 0.246 0.000 0.771 63 G HN 0.501 nan 8.290 nan 0.000 0.545 64 D N 0.946 121.431 120.400 0.142 0.000 2.144 64 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 64 D C 2.800 179.166 176.300 0.110 0.000 0.978 64 D CA 1.141 55.215 54.000 0.124 0.000 0.833 64 D CB -0.419 40.427 40.800 0.076 0.000 0.961 64 D HN 0.300 nan 8.370 nan 0.000 0.470 65 A N 0.532 123.403 122.820 0.085 0.000 1.933 65 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 65 A C 2.340 179.955 177.584 0.052 0.000 1.175 65 A CA 0.809 52.881 52.037 0.058 0.000 0.628 65 A CB -0.673 18.350 19.000 0.038 0.000 0.814 65 A HN 0.206 nan 8.150 nan 0.000 0.444 66 L N -0.926 120.343 121.223 0.076 0.000 2.093 66 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 66 L C 2.729 179.506 176.870 -0.155 0.000 1.085 66 L CA 1.614 56.452 54.840 -0.004 0.000 0.755 66 L CB -0.782 41.294 42.059 0.028 0.000 0.904 66 L HN 0.327 nan 8.230 nan 0.000 0.435 67 T N 0.260 114.848 114.554 0.058 0.000 2.777 67 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 67 T C 1.848 176.555 174.700 0.011 0.000 1.040 67 T CA 1.253 63.399 62.100 0.076 0.000 1.141 67 T CB -0.219 68.848 68.868 0.332 0.000 0.868 67 T HN 0.129 nan 8.240 nan 0.000 0.444 68 L N 1.411 122.678 121.223 0.073 0.000 2.042 68 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 68 L C 2.604 179.572 176.870 0.162 0.000 1.076 68 L CA 1.946 56.863 54.840 0.129 0.000 0.749 68 L CB -0.897 41.230 42.059 0.114 0.000 0.893 68 L HN 0.224 nan 8.230 nan 0.000 0.432 69 A N -1.132 121.744 122.820 0.094 0.000 1.908 69 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 69 A C 2.259 179.897 177.584 0.090 0.000 1.181 69 A CA 2.003 54.123 52.037 0.138 0.000 0.627 69 A CB -1.200 17.902 19.000 0.170 0.000 0.818 69 A HN 0.308 nan 8.150 nan 0.000 0.445 70 V N -0.160 119.677 119.914 -0.129 0.000 2.469 70 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 70 V C 2.529 178.510 176.094 -0.188 0.000 1.064 70 V CA 1.924 64.013 62.300 -0.351 0.000 1.066 70 V CB -1.125 30.323 31.823 -0.625 0.000 0.667 70 V HN 0.648 nan 8.190 nan 0.000 0.461 71 G N -2.265 106.453 108.800 -0.137 0.000 2.920 71 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.208 71 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.208 71 G C 0.789 175.409 174.900 -0.467 0.000 1.159 71 G CA 0.049 45.000 45.100 -0.249 0.000 0.784 71 G HN 0.623 nan 8.290 nan 0.000 0.535 72 H N 0.063 119.118 119.070 -0.026 0.000 2.676 72 H HA 0.255 4.811 4.556 -0.000 0.000 0.238 72 H C 1.330 176.656 175.328 -0.003 0.000 1.276 72 H CA -0.367 55.675 56.048 -0.012 0.000 0.983 72 H CB 0.364 30.122 29.762 -0.007 0.000 2.000 72 H HN 0.194 nan 8.280 nan 0.000 0.584 73 L N -0.525 120.723 121.223 0.041 0.000 2.362 73 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 73 L C 1.087 177.984 176.870 0.045 0.000 1.134 73 L CA 1.365 56.235 54.840 0.051 0.000 0.807 73 L CB 0.013 42.075 42.059 0.004 0.000 0.927 73 L HN 0.135 nan 8.230 nan 0.000 0.447 74 D N -1.062 119.362 120.400 0.039 0.000 2.340 74 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 74 D C 0.293 176.618 176.300 0.041 0.000 1.039 74 D CA 0.541 54.561 54.000 0.032 0.000 0.866 74 D CB 0.322 41.135 40.800 0.022 0.000 0.913 74 D HN 0.080 nan 8.370 nan 0.000 0.523 75 D N -0.346 120.092 120.400 0.064 0.000 3.256 75 D HA 0.086 4.726 4.640 -0.000 0.000 0.332 75 D C 1.039 177.354 176.300 0.025 0.000 1.327 75 D CA -0.129 53.896 54.000 0.041 0.000 0.735 75 D CB -0.169 40.658 40.800 0.045 0.000 1.280 75 D HN -0.015 nan 8.370 nan 0.000 0.572 76 L N 0.367 121.604 121.223 0.023 0.000 2.079 76 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 76 L C -0.623 176.219 176.870 -0.048 0.000 1.081 76 L CA 1.353 56.190 54.840 -0.005 0.000 0.752 76 L CB -1.138 40.913 42.059 -0.013 0.000 0.896 76 L HN 0.219 nan 8.230 nan 0.000 0.433 77 P HA -0.128 nan 4.420 nan 0.000 0.217 77 P C 1.540 178.800 177.300 -0.066 0.000 1.150 77 P CA 1.650 64.712 63.100 -0.064 0.000 0.832 77 P CB -0.126 31.543 31.700 -0.052 0.000 0.787 78 G N 0.017 108.782 108.800 -0.059 0.000 2.394 78 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 78 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 78 G C 1.647 176.482 174.900 -0.107 0.000 1.176 78 G CA 0.789 45.847 45.100 -0.069 0.000 0.786 78 G HN 0.293 nan 8.290 nan 0.000 0.533 79 A N 0.210 122.942 122.820 -0.147 0.000 1.972 79 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 79 A C 2.026 179.524 177.584 -0.143 0.000 1.169 79 A CA 0.886 52.782 52.037 -0.236 0.000 0.635 79 A CB -0.219 18.570 19.000 -0.351 0.000 0.810 79 A HN 0.352 nan 8.150 nan 0.000 0.446 80 L N -0.994 120.167 121.223 -0.103 0.000 2.910 80 L HA 0.166 4.506 4.340 -0.000 0.000 0.252 80 L C 2.030 178.852 176.870 -0.081 0.000 1.195 80 L CA 0.265 55.054 54.840 -0.084 0.000 1.003 80 L CB 0.183 42.186 42.059 -0.094 0.000 1.328 80 L HN 0.343 nan 8.230 nan 0.000 0.540 81 S N 1.048 116.702 115.700 -0.078 0.000 2.359 81 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 81 S C 1.819 176.381 174.600 -0.062 0.000 1.035 81 S CA 1.886 60.042 58.200 -0.073 0.000 1.018 81 S CB 0.013 63.178 63.200 -0.058 0.000 0.876 81 S HN 0.536 nan 8.310 nan 0.000 0.448 82 N N 1.222 119.898 118.700 -0.039 0.000 2.142 82 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 82 N C 1.596 177.105 175.510 -0.001 0.000 1.023 82 N CA 0.900 53.940 53.050 -0.017 0.000 0.852 82 N CB -0.762 37.723 38.487 -0.004 0.000 0.998 82 N HN 0.331 nan 8.380 nan 0.000 0.424 83 L N 0.785 122.016 121.223 0.013 0.000 2.141 83 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 83 L C 2.324 179.256 176.870 0.103 0.000 1.094 83 L CA 1.230 56.124 54.840 0.090 0.000 0.763 83 L CB -0.840 41.258 42.059 0.065 0.000 0.908 83 L HN 0.039 nan 8.230 nan 0.000 0.437 84 S N -0.829 114.848 115.700 -0.038 0.000 2.356 84 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 84 S C 1.685 176.155 174.600 -0.217 0.000 1.032 84 S CA 1.492 59.610 58.200 -0.137 0.000 1.005 84 S CB -0.318 62.775 63.200 -0.177 0.000 0.867 84 S HN 0.557 nan 8.310 nan 0.000 0.449 85 D N 1.097 121.371 120.400 -0.210 0.000 2.104 85 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 85 D C 1.918 178.109 176.300 -0.181 0.000 0.994 85 D CA 0.950 54.763 54.000 -0.311 0.000 0.830 85 D CB -0.620 40.123 40.800 -0.094 0.000 0.959 85 D HN 0.350 nan 8.370 nan 0.000 0.452 86 L N 0.425 121.620 121.223 -0.048 0.000 1.994 86 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 86 L C 2.072 178.906 176.870 -0.060 0.000 1.071 86 L CA 1.978 56.799 54.840 -0.031 0.000 0.745 86 L CB -0.668 41.376 42.059 -0.025 0.000 0.892 86 L HN 0.046 nan 8.230 nan 0.000 0.431 87 H N -1.028 118.014 119.070 -0.046 0.000 2.423 87 H HA 0.056 4.612 4.556 -0.000 0.000 0.297 87 H C 2.002 177.306 175.328 -0.040 0.000 1.075 87 H CA 1.439 57.498 56.048 0.018 0.000 1.342 87 H CB -0.135 29.706 29.762 0.131 0.000 1.395 87 H HN 0.527 nan 8.280 nan 0.000 0.530 88 A N -0.340 122.372 122.820 -0.179 0.000 1.862 88 A HA -0.047 4.273 4.320 -0.000 0.000 0.211 88 A C 1.741 179.247 177.584 -0.130 0.000 1.220 88 A CA 0.957 52.666 52.037 -0.546 0.000 0.616 88 A CB -0.509 17.802 19.000 -1.149 0.000 0.878 88 A HN 0.495 nan 8.150 nan 0.000 0.453 89 H N -1.128 117.878 119.070 -0.106 0.000 2.403 89 H HA 0.036 4.592 4.556 -0.000 0.000 0.298 89 H C 2.128 177.469 175.328 0.021 0.000 1.059 89 H CA 1.389 57.427 56.048 -0.017 0.000 1.363 89 H CB 0.267 30.015 29.762 -0.025 0.000 1.410 89 H HN 0.413 nan 8.280 nan 0.000 0.528 90 K N 0.761 121.238 120.400 0.129 0.000 2.121 90 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 90 K C 1.777 178.415 176.600 0.063 0.000 1.041 90 K CA 0.265 56.599 56.287 0.077 0.000 0.969 90 K CB 0.327 32.851 32.500 0.040 0.000 0.799 90 K HN 0.131 nan 8.250 nan 0.000 0.456 91 L N 0.364 121.613 121.223 0.044 0.000 2.418 91 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 91 L C 0.241 177.226 176.870 0.192 0.000 1.125 91 L CA 0.142 55.019 54.840 0.061 0.000 0.835 91 L CB -0.058 41.974 42.059 -0.045 0.000 0.953 91 L HN 0.170 nan 8.230 nan 0.000 0.454 92 R N -0.424 120.224 120.500 0.247 0.000 3.416 92 R HA -0.133 4.207 4.340 -0.000 0.000 0.263 92 R C -0.610 175.962 176.300 0.453 0.000 1.053 92 R CA 0.178 56.503 56.100 0.376 0.000 0.705 92 R CB -2.428 28.017 30.300 0.241 0.000 1.124 92 R HN 0.034 nan 8.270 nan 0.000 0.444 93 V N 1.018 121.208 119.914 0.460 0.000 2.521 93 V HA 0.011 4.131 4.120 -0.000 0.000 0.286 93 V C 1.076 177.416 176.094 0.410 0.000 1.034 93 V CA -0.232 62.266 62.300 0.329 0.000 1.045 93 V CB 1.049 32.903 31.823 0.052 0.000 0.974 93 V HN 0.226 nan 8.190 nan 0.000 0.480 94 D N 6.925 127.502 120.400 0.294 0.000 2.458 94 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 94 D C -1.476 174.974 176.300 0.250 0.000 1.146 94 D CA -1.538 52.583 54.000 0.201 0.000 0.877 94 D CB 1.826 42.728 40.800 0.170 0.000 1.176 94 D HN 0.244 nan 8.370 nan 0.000 0.461 95 P HA -0.151 nan 4.420 nan 0.000 0.217 95 P C 1.566 179.017 177.300 0.252 0.000 1.148 95 P CA 0.508 63.801 63.100 0.323 0.000 0.828 95 P CB 0.301 32.074 31.700 0.122 0.000 0.783 96 V N -0.144 119.838 119.914 0.113 0.000 2.392 96 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 96 V C 1.821 177.906 176.094 -0.015 0.000 1.059 96 V CA 2.085 64.408 62.300 0.038 0.000 1.051 96 V CB -1.524 30.301 31.823 0.004 0.000 0.658 96 V HN 0.225 nan 8.190 nan 0.000 0.455 97 N N -0.546 118.124 118.700 -0.050 0.000 2.381 97 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 97 N C 1.616 176.944 175.510 -0.303 0.000 1.025 97 N CA 0.975 53.894 53.050 -0.219 0.000 0.888 97 N CB -0.210 38.084 38.487 -0.322 0.000 0.965 97 N HN 0.446 nan 8.380 nan 0.000 0.438 98 F N 1.409 121.301 119.950 -0.098 0.000 2.206 98 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 98 F C 2.135 177.877 175.800 -0.096 0.000 1.090 98 F CA 0.863 58.804 58.000 -0.099 0.000 1.323 98 F CB -0.037 38.908 39.000 -0.091 0.000 1.028 98 F HN -0.101 nan 8.300 nan 0.000 0.492 99 K N 0.377 120.815 120.400 0.065 0.000 2.057 99 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 99 K C 1.972 178.520 176.600 -0.087 0.000 1.049 99 K CA 1.295 57.578 56.287 -0.007 0.000 0.931 99 K CB -0.391 32.090 32.500 -0.032 0.000 0.714 99 K HN 0.280 nan 8.250 nan 0.000 0.440 100 L N 0.432 121.520 121.223 -0.224 0.000 2.027 100 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 100 L C 2.428 179.193 176.870 -0.174 0.000 1.074 100 L CA 0.616 55.202 54.840 -0.422 0.000 0.745 100 L CB -0.513 41.127 42.059 -0.698 0.000 0.898 100 L HN 0.160 nan 8.230 nan 0.000 0.433 101 L N -0.432 120.704 121.223 -0.146 0.000 2.093 101 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 101 L C 2.576 179.439 176.870 -0.011 0.000 1.085 101 L CA 1.652 56.439 54.840 -0.089 0.000 0.755 101 L CB -0.493 41.483 42.059 -0.138 0.000 0.904 101 L HN 0.071 nan 8.230 nan 0.000 0.435 102 S N -1.291 114.420 115.700 0.018 0.000 2.368 102 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 102 S C 1.941 176.604 174.600 0.104 0.000 1.030 102 S CA 1.456 59.694 58.200 0.063 0.000 0.999 102 S CB -0.628 62.611 63.200 0.065 0.000 0.844 102 S HN 0.782 nan 8.310 nan 0.000 0.459 103 H N 0.433 119.513 119.070 0.017 0.000 2.387 103 H HA -0.027 4.529 4.556 0.000 0.000 0.299 103 H C 1.997 177.355 175.328 0.050 0.000 1.090 103 H CA 1.656 57.734 56.048 0.050 0.000 1.332 103 H CB -0.651 29.139 29.762 0.046 0.000 1.386 103 H HN 0.362 nan 8.280 nan 0.000 0.516 104 C N -0.017 119.256 119.300 -0.044 0.000 2.435 104 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 104 C C 2.678 177.602 174.990 -0.109 0.000 1.321 104 C CA 0.292 59.242 59.018 -0.114 0.000 1.752 104 C CB -1.030 26.711 27.740 0.001 0.000 1.959 104 C HN 0.529 nan 8.230 nan 0.000 0.500 105 L N 0.608 121.813 121.223 -0.030 0.000 2.027 105 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 105 L C 2.387 179.251 176.870 -0.011 0.000 1.074 105 L CA 1.718 56.576 54.840 0.030 0.000 0.745 105 L CB -1.254 40.876 42.059 0.118 0.000 0.898 105 L HN 0.321 nan 8.230 nan 0.000 0.433 106 L N -1.513 119.702 121.223 -0.013 0.000 2.042 106 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 106 L C 2.484 179.120 176.870 -0.391 0.000 1.076 106 L CA 1.174 55.978 54.840 -0.060 0.000 0.749 106 L CB -0.650 41.455 42.059 0.076 0.000 0.893 106 L HN 0.217 nan 8.230 nan 0.000 0.432 107 S N -0.699 114.771 115.700 -0.382 0.000 2.359 107 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 107 S C 2.009 176.366 174.600 -0.406 0.000 1.035 107 S CA 1.962 59.906 58.200 -0.427 0.000 1.018 107 S CB -0.380 62.582 63.200 -0.396 0.000 0.876 107 S HN 0.451 nan 8.310 nan 0.000 0.448 108 T N 2.712 117.081 114.554 -0.307 0.000 2.746 108 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 108 T C 1.749 176.204 174.700 -0.409 0.000 1.039 108 T CA 0.968 62.899 62.100 -0.282 0.000 1.142 108 T CB -0.398 68.374 68.868 -0.161 0.000 0.866 108 T HN 0.235 nan 8.240 nan 0.000 0.444 109 L N 0.630 121.608 121.223 -0.409 0.000 2.093 109 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 109 L C 3.007 179.556 176.870 -0.534 0.000 1.085 109 L CA 1.039 55.641 54.840 -0.397 0.000 0.755 109 L CB -0.604 41.396 42.059 -0.098 0.000 0.904 109 L HN 0.229 nan 8.230 nan 0.000 0.435 110 A N -0.391 121.877 122.820 -0.921 0.000 1.933 110 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 110 A C 2.361 179.657 177.584 -0.481 0.000 1.175 110 A CA 1.651 53.148 52.037 -0.899 0.000 0.628 110 A CB -0.790 17.584 19.000 -1.044 0.000 0.814 110 A HN 0.174 nan 8.150 nan 0.000 0.444 111 V N -0.347 119.274 119.914 -0.487 0.000 2.255 111 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 111 V C 2.404 178.181 176.094 -0.528 0.000 1.051 111 V CA 2.224 64.219 62.300 -0.507 0.000 1.018 111 V CB -0.870 30.575 31.823 -0.629 0.000 0.641 111 V HN 0.677 nan 8.190 nan 0.000 0.445 112 H N -1.289 117.567 119.070 -0.356 0.000 2.497 112 H HA 0.280 4.836 4.556 -0.000 0.000 0.282 112 H C 0.900 176.129 175.328 -0.166 0.000 1.003 112 H CA 0.682 56.557 56.048 -0.289 0.000 1.307 112 H CB 0.453 29.910 29.762 -0.508 0.000 1.437 112 H HN 0.311 nan 8.280 nan 0.000 0.544 113 L N 2.484 123.672 121.223 -0.060 0.000 2.839 113 L HA 0.189 4.529 4.340 -0.000 0.000 0.259 113 L C -1.691 175.198 176.870 0.032 0.000 1.369 113 L CA -1.171 53.680 54.840 0.020 0.000 0.845 113 L CB 1.498 43.602 42.059 0.075 0.000 1.181 113 L HN -0.053 nan 8.230 nan 0.000 0.529 114 P HA -0.110 nan 4.420 nan 0.000 0.220 114 P C 0.707 178.050 177.300 0.072 0.000 1.148 114 P CA 1.247 64.355 63.100 0.013 0.000 0.803 114 P CB 0.303 31.986 31.700 -0.028 0.000 0.782 115 N N -0.225 118.509 118.700 0.057 0.000 2.416 115 N HA -0.044 4.696 4.740 -0.000 0.000 0.177 115 N C 1.119 176.674 175.510 0.074 0.000 1.036 115 N CA 0.815 53.900 53.050 0.058 0.000 0.901 115 N CB -0.239 38.271 38.487 0.038 0.000 0.976 115 N HN 0.249 nan 8.380 nan 0.000 0.444 116 D N -0.530 119.929 120.400 0.098 0.000 2.366 116 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 116 D C -0.053 176.333 176.300 0.142 0.000 1.022 116 D CA -0.038 54.023 54.000 0.103 0.000 0.868 116 D CB 0.083 40.944 40.800 0.101 0.000 0.953 116 D HN 0.100 nan 8.370 nan 0.000 0.514 117 F N 3.408 123.369 119.950 0.017 0.000 2.659 117 F HA 0.066 4.593 4.527 -0.000 0.000 0.360 117 F C 0.978 176.806 175.800 0.047 0.000 1.218 117 F CA -0.461 57.553 58.000 0.023 0.000 1.317 117 F CB -0.436 38.548 39.000 -0.025 0.000 1.697 117 F HN -0.270 nan 8.300 nan 0.000 0.637 118 T N 0.662 115.188 114.554 -0.048 0.000 2.788 118 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 118 T C -1.592 173.050 174.700 -0.097 0.000 1.007 118 T CA -1.520 60.562 62.100 -0.030 0.000 1.005 118 T CB 1.180 70.039 68.868 -0.015 0.000 1.012 118 T HN 0.103 nan 8.240 nan 0.000 0.530 119 P HA -0.006 nan 4.420 nan 0.000 0.215 119 P C 1.686 178.930 177.300 -0.094 0.000 1.153 119 P CA 1.529 64.602 63.100 -0.046 0.000 0.853 119 P CB -0.346 31.340 31.700 -0.023 0.000 0.788 120 A N -0.695 122.083 122.820 -0.071 0.000 1.933 120 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 120 A C 2.331 179.868 177.584 -0.079 0.000 1.175 120 A CA 1.670 53.668 52.037 -0.066 0.000 0.628 120 A CB -1.669 17.306 19.000 -0.041 0.000 0.814 120 A HN 0.032 nan 8.150 nan 0.000 0.444 121 V N -0.443 119.408 119.914 -0.105 0.000 2.427 121 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 121 V C 2.402 178.382 176.094 -0.189 0.000 1.051 121 V CA 2.180 64.409 62.300 -0.118 0.000 1.048 121 V CB -1.032 30.724 31.823 -0.111 0.000 0.666 121 V HN 0.865 nan 8.190 nan 0.000 0.456 122 H N 0.313 119.057 119.070 -0.543 0.000 2.352 122 H HA -0.201 4.355 4.556 0.000 0.000 0.299 122 H C 2.253 177.467 175.328 -0.190 0.000 1.097 122 H CA 1.455 57.129 56.048 -0.623 0.000 1.311 122 H CB 0.109 29.449 29.762 -0.703 0.000 1.377 122 H HN 0.419 nan 8.280 nan 0.000 0.504 123 A N 0.201 122.966 122.820 -0.091 0.000 1.902 123 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 123 A C 2.599 180.189 177.584 0.011 0.000 1.181 123 A CA 1.859 53.852 52.037 -0.075 0.000 0.623 123 A CB -0.735 18.209 19.000 -0.094 0.000 0.818 123 A HN 0.507 nan 8.150 nan 0.000 0.443 124 S N -0.236 115.471 115.700 0.012 0.000 2.383 124 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 124 S C 1.804 176.475 174.600 0.118 0.000 1.026 124 S CA 1.257 59.484 58.200 0.046 0.000 0.981 124 S CB -0.409 62.802 63.200 0.018 0.000 0.818 124 S HN 0.491 nan 8.310 nan 0.000 0.472 125 L N 1.261 122.568 121.223 0.140 0.000 2.083 125 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 125 L C 2.375 179.416 176.870 0.285 0.000 1.083 125 L CA 1.417 56.416 54.840 0.266 0.000 0.752 125 L CB -0.566 41.667 42.059 0.290 0.000 0.899 125 L HN 0.282 nan 8.230 nan 0.000 0.433 126 D N 0.262 120.800 120.400 0.230 0.000 2.104 126 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 126 D C 2.145 178.518 176.300 0.122 0.000 0.994 126 D CA 1.513 55.626 54.000 0.189 0.000 0.830 126 D CB 0.149 41.053 40.800 0.172 0.000 0.959 126 D HN 0.123 nan 8.370 nan 0.000 0.452 127 K N -0.856 119.610 120.400 0.110 0.000 2.097 127 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 127 K C 2.067 178.726 176.600 0.099 0.000 1.049 127 K CA 0.866 57.201 56.287 0.079 0.000 0.933 127 K CB -0.374 32.165 32.500 0.065 0.000 0.717 127 K HN 0.202 nan 8.250 nan 0.000 0.442 128 F N 2.207 122.158 119.950 0.003 0.000 2.043 128 F HA -0.220 4.307 4.527 0.000 0.000 0.297 128 F C 1.733 177.519 175.800 -0.023 0.000 1.121 128 F CA 1.525 59.512 58.000 -0.022 0.000 1.199 128 F CB -0.492 38.490 39.000 -0.030 0.000 0.968 128 F HN -0.118 nan 8.300 nan 0.000 0.478 129 L N -0.408 120.677 121.223 -0.230 0.000 2.141 129 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 129 L C 2.451 179.195 176.870 -0.209 0.000 1.094 129 L CA 1.260 55.892 54.840 -0.346 0.000 0.763 129 L CB -0.863 41.145 42.059 -0.085 0.000 0.908 129 L HN 0.137 nan 8.230 nan 0.000 0.437 130 S N -0.719 114.922 115.700 -0.099 0.000 2.382 130 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 130 S C 2.215 176.740 174.600 -0.126 0.000 1.027 130 S CA 1.428 59.580 58.200 -0.080 0.000 0.991 130 S CB -0.133 63.047 63.200 -0.033 0.000 0.823 130 S HN 0.336 nan 8.310 nan 0.000 0.469 131 S N 1.225 116.846 115.700 -0.132 0.000 2.368 131 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 131 S C 2.050 176.531 174.600 -0.199 0.000 1.030 131 S CA 1.007 59.130 58.200 -0.128 0.000 0.999 131 S CB -0.408 62.755 63.200 -0.062 0.000 0.844 131 S HN 0.325 nan 8.310 nan 0.000 0.459 132 V N 1.537 121.259 119.914 -0.320 0.000 2.407 132 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 132 V C 2.396 178.309 176.094 -0.301 0.000 1.055 132 V CA 1.835 63.931 62.300 -0.341 0.000 1.049 132 V CB -0.806 30.708 31.823 -0.516 0.000 0.662 132 V HN 0.419 nan 8.190 nan 0.000 0.455 133 S N -0.688 114.844 115.700 -0.279 0.000 2.383 133 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 133 S C 2.092 176.414 174.600 -0.463 0.000 1.026 133 S CA 1.804 59.785 58.200 -0.365 0.000 0.981 133 S CB -0.329 62.771 63.200 -0.167 0.000 0.818 133 S HN 0.670 nan 8.310 nan 0.000 0.472 134 T N 2.095 116.481 114.554 -0.280 0.000 2.708 134 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 134 T C 1.936 176.495 174.700 -0.236 0.000 1.037 134 T CA 1.308 63.276 62.100 -0.220 0.000 1.146 134 T CB -0.383 68.402 68.868 -0.138 0.000 0.865 134 T HN 0.189 nan 8.240 nan 0.000 0.435 135 V N 1.548 121.325 119.914 -0.228 0.000 2.343 135 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 135 V C 2.371 178.297 176.094 -0.280 0.000 1.051 135 V CA 1.412 63.586 62.300 -0.211 0.000 1.036 135 V CB -0.649 31.070 31.823 -0.173 0.000 0.654 135 V HN 0.458 nan 8.190 nan 0.000 0.451 136 L N 0.701 121.690 121.223 -0.390 0.000 2.465 136 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 136 L C 2.039 178.582 176.870 -0.545 0.000 1.145 136 L CA 1.533 56.100 54.840 -0.456 0.000 0.834 136 L CB -0.668 41.070 42.059 -0.535 0.000 0.944 136 L HN 0.573 nan 8.230 nan 0.000 0.451 137 T N -5.544 108.686 114.554 -0.540 0.000 3.134 137 T HA 0.060 4.410 4.350 -0.000 0.000 0.260 137 T C 1.522 176.110 174.700 -0.187 0.000 1.027 137 T CA 0.321 62.223 62.100 -0.329 0.000 0.913 137 T CB 0.172 68.928 68.868 -0.187 0.000 1.046 137 T HN 0.260 nan 8.240 nan 0.000 0.553 138 S N 0.585 116.149 115.700 -0.226 0.000 2.527 138 S HA 0.195 4.665 4.470 -0.000 0.000 0.222 138 S C 1.531 176.054 174.600 -0.129 0.000 0.985 138 S CA -0.134 57.987 58.200 -0.133 0.000 0.921 138 S CB -0.217 62.907 63.200 -0.128 0.000 0.772 138 S HN 0.282 nan 8.310 nan 0.000 0.529 139 K N 0.728 120.964 120.400 -0.273 0.000 2.417 139 K HA 0.311 4.631 4.320 -0.000 0.000 0.196 139 K C -0.774 175.760 176.600 -0.111 0.000 1.023 139 K CA -0.314 55.815 56.287 -0.263 0.000 1.122 139 K CB -0.254 31.873 32.500 -0.622 0.000 0.850 139 K HN 0.494 nan 8.250 nan 0.000 0.521 140 Y N 2.640 122.957 120.300 0.029 0.000 2.605 140 Y HA -0.057 4.493 4.550 0.000 0.000 0.336 140 Y C 0.975 176.930 175.900 0.093 0.000 1.111 140 Y CA -0.610 57.541 58.100 0.085 0.000 1.422 140 Y CB 0.222 38.708 38.460 0.044 0.000 1.193 140 Y HN 0.141 nan 8.280 nan 0.000 0.526 141 R N 0.000 120.675 120.500 0.292 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.196 56.100 0.160 0.000 0.921 141 R CB 0.000 30.364 30.300 0.107 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535