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 3pi9_1_A 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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.013 0.000 1.184 2 L N 5.440 126.673 121.223 0.017 0.000 2.312 2 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 2 L C 0.849 177.726 176.870 0.012 0.000 1.070 2 L CA -0.109 54.746 54.840 0.025 0.000 0.805 2 L CB 1.861 43.948 42.059 0.046 0.000 1.174 2 L HN 0.933 nan 8.230 nan 0.000 0.434 3 S N 1.556 117.261 115.700 0.009 0.000 2.645 3 S HA 0.400 4.870 4.470 -0.000 0.000 0.266 3 S C 1.146 175.747 174.600 0.002 0.000 1.258 3 S CA -0.196 58.005 58.200 0.002 0.000 0.990 3 S CB 1.534 64.734 63.200 -0.001 0.000 0.967 3 S HN 0.688 nan 8.310 nan 0.000 0.556 4 A N 0.964 123.783 122.820 -0.002 0.000 1.978 4 A HA 0.118 4.437 4.320 -0.000 0.000 0.220 4 A C 2.306 179.888 177.584 -0.005 0.000 1.170 4 A CA 1.736 53.771 52.037 -0.003 0.000 0.636 4 A CB -1.608 17.389 19.000 -0.005 0.000 0.810 4 A HN 1.264 nan 8.150 nan 0.000 0.448 5 A N -0.143 122.674 122.820 -0.005 0.000 1.930 5 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 5 A C 1.779 179.359 177.584 -0.006 0.000 1.175 5 A CA 1.681 53.715 52.037 -0.007 0.000 0.627 5 A CB -0.487 18.509 19.000 -0.008 0.000 0.815 5 A HN 0.450 nan 8.150 nan 0.000 0.443 6 D N 0.051 120.450 120.400 -0.001 0.000 2.123 6 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 6 D C 1.917 178.214 176.300 -0.004 0.000 0.992 6 D CA 1.539 55.542 54.000 0.005 0.000 0.833 6 D CB -0.210 40.603 40.800 0.022 0.000 0.954 6 D HN 0.510 nan 8.370 nan 0.000 0.455 7 K N 0.215 120.611 120.400 -0.006 0.000 2.057 7 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 7 K C 2.215 178.797 176.600 -0.030 0.000 1.050 7 K CA 1.110 57.384 56.287 -0.022 0.000 0.935 7 K CB -0.344 32.150 32.500 -0.011 0.000 0.715 7 K HN 0.082 nan 8.250 nan 0.000 0.439 8 G N 1.840 110.630 108.800 -0.017 0.000 2.459 8 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 8 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 8 G C 1.354 176.247 174.900 -0.012 0.000 1.183 8 G CA 1.035 46.127 45.100 -0.013 0.000 0.776 8 G HN 0.183 nan 8.290 nan 0.000 0.552 9 N N 0.380 119.071 118.700 -0.014 0.000 2.069 9 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 9 N C 2.391 177.895 175.510 -0.009 0.000 1.031 9 N CA 1.368 54.412 53.050 -0.011 0.000 0.852 9 N CB -0.682 37.797 38.487 -0.015 0.000 1.018 9 N HN 0.199 nan 8.380 nan 0.000 0.423 10 V N 1.602 121.489 119.914 -0.044 0.000 2.343 10 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 10 V C 2.226 178.298 176.094 -0.037 0.000 1.051 10 V CA 1.531 63.768 62.300 -0.106 0.000 1.036 10 V CB -0.392 31.251 31.823 -0.300 0.000 0.654 10 V HN 0.317 nan 8.190 nan 0.000 0.451 11 K N 0.187 120.568 120.400 -0.032 0.000 2.026 11 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 11 K C 2.367 179.003 176.600 0.060 0.000 1.048 11 K CA 1.518 57.814 56.287 0.015 0.000 0.929 11 K CB -0.479 32.020 32.500 -0.003 0.000 0.713 11 K HN 0.466 nan 8.250 nan 0.000 0.439 12 A N 1.585 124.427 122.820 0.037 0.000 1.865 12 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 12 A C 2.401 180.018 177.584 0.055 0.000 1.191 12 A CA 2.121 54.180 52.037 0.037 0.000 0.623 12 A CB -0.895 18.118 19.000 0.022 0.000 0.826 12 A HN 0.360 nan 8.150 nan 0.000 0.444 13 A N -1.911 120.953 122.820 0.073 0.000 1.902 13 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 13 A C 2.144 179.794 177.584 0.111 0.000 1.181 13 A CA 1.313 53.408 52.037 0.097 0.000 0.623 13 A CB -0.853 18.222 19.000 0.125 0.000 0.818 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.707 121.996 121.300 -0.018 0.000 2.388 14 W HA -0.121 4.540 4.660 0.001 0.000 0.294 14 W C 2.145 178.676 176.519 0.020 0.000 1.212 14 W CA 1.388 58.730 57.345 -0.005 0.000 1.271 14 W CB -0.408 29.005 29.460 -0.078 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.535 15 G N 0.961 109.806 108.800 0.075 0.000 2.446 15 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 15 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 15 G C 1.592 176.464 174.900 -0.047 0.000 1.168 15 G CA 0.920 46.026 45.100 0.011 0.000 0.771 15 G HN 0.018 nan 8.290 nan 0.000 0.551 16 K N 0.305 120.690 120.400 -0.025 0.000 2.152 16 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 16 K C 2.650 179.244 176.600 -0.010 0.000 1.048 16 K CA 0.644 56.928 56.287 -0.005 0.000 0.933 16 K CB -0.718 31.797 32.500 0.025 0.000 0.721 16 K HN 0.314 nan 8.250 nan 0.000 0.447 17 V N 0.315 120.163 119.914 -0.111 0.000 2.343 17 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 17 V C 1.881 177.872 176.094 -0.173 0.000 1.051 17 V CA 1.607 63.833 62.300 -0.124 0.000 1.036 17 V CB -1.270 30.217 31.823 -0.561 0.000 0.654 17 V HN 0.554 nan 8.190 nan 0.000 0.451 18 G N 0.498 109.156 108.800 -0.236 0.000 2.672 18 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.324 18 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.324 18 G C 1.089 175.837 174.900 -0.252 0.000 1.286 18 G CA 0.576 45.558 45.100 -0.196 0.000 1.004 18 G HN 1.023 nan 8.290 nan 0.000 0.548 19 G N -1.131 107.476 108.800 -0.322 0.000 2.653 19 G HA2 0.114 4.074 3.960 -0.000 0.000 0.212 19 G HA3 0.114 4.074 3.960 -0.000 0.000 0.212 19 G C 1.077 175.704 174.900 -0.455 0.000 1.138 19 G CA 1.456 46.340 45.100 -0.360 0.000 0.782 19 G HN 0.778 nan 8.290 nan 0.000 0.535 20 H N -0.350 118.494 119.070 -0.376 0.000 2.586 20 H HA 0.350 4.905 4.556 -0.000 0.000 0.273 20 H C 2.389 177.179 175.328 -0.897 0.000 0.997 20 H CA 0.280 55.911 56.048 -0.695 0.000 1.177 20 H CB 0.283 29.434 29.762 -1.018 0.000 1.471 20 H HN 0.357 nan 8.280 nan 0.000 0.538 21 A N 1.231 123.805 122.820 -0.410 0.000 1.933 21 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 21 A C 2.619 180.134 177.584 -0.115 0.000 1.175 21 A CA 1.564 53.454 52.037 -0.245 0.000 0.628 21 A CB -0.532 18.398 19.000 -0.116 0.000 0.814 21 A HN 0.394 nan 8.150 nan 0.000 0.444 22 A N -0.300 122.452 122.820 -0.113 0.000 1.902 22 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 22 A C 2.052 179.597 177.584 -0.065 0.000 1.181 22 A CA 1.807 53.816 52.037 -0.048 0.000 0.623 22 A CB -0.572 18.402 19.000 -0.043 0.000 0.818 22 A HN 0.693 nan 8.150 nan 0.000 0.443 23 E N -1.134 118.966 120.200 -0.166 0.000 2.038 23 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 23 E C 1.855 178.405 176.600 -0.085 0.000 1.000 23 E CA 1.746 58.047 56.400 -0.165 0.000 0.803 23 E CB -0.339 29.190 29.700 -0.285 0.000 0.750 23 E HN 0.665 nan 8.360 nan 0.000 0.448 24 Y N 0.216 120.444 120.300 -0.120 0.000 2.224 24 Y HA -0.024 4.525 4.550 -0.000 0.000 0.289 24 Y C 2.533 178.423 175.900 -0.016 0.000 1.146 24 Y CA 1.014 59.041 58.100 -0.122 0.000 1.182 24 Y CB -1.337 37.024 38.460 -0.166 0.000 0.983 24 Y HN 0.193 nan 8.280 nan 0.000 0.524 25 G N -0.314 108.578 108.800 0.153 0.000 2.440 25 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 25 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 25 G C 1.957 176.921 174.900 0.108 0.000 1.154 25 G CA 1.238 46.426 45.100 0.148 0.000 0.767 25 G HN 0.489 nan 8.290 nan 0.000 0.552 26 A N 0.636 123.507 122.820 0.085 0.000 1.873 26 A HA -0.002 4.317 4.320 -0.000 0.000 0.215 26 A C 2.140 179.767 177.584 0.072 0.000 1.186 26 A CA 1.975 54.062 52.037 0.083 0.000 0.616 26 A CB -0.525 18.512 19.000 0.063 0.000 0.823 26 A HN 0.457 nan 8.150 nan 0.000 0.442 27 E N -0.103 120.143 120.200 0.076 0.000 2.058 27 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 27 E C 2.159 178.782 176.600 0.038 0.000 0.997 27 E CA 1.210 57.653 56.400 0.071 0.000 0.801 27 E CB -0.285 29.489 29.700 0.123 0.000 0.746 27 E HN 0.536 nan 8.360 nan 0.000 0.450 28 A N 1.080 123.926 122.820 0.043 0.000 1.892 28 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 28 A C 2.225 179.765 177.584 -0.072 0.000 1.188 28 A CA 1.514 53.552 52.037 0.002 0.000 0.631 28 A CB -0.796 18.224 19.000 0.033 0.000 0.822 28 A HN 0.325 nan 8.150 nan 0.000 0.447 29 L N -1.039 120.132 121.223 -0.086 0.000 1.994 29 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 29 L C 2.713 179.413 176.870 -0.283 0.000 1.071 29 L CA 2.011 56.680 54.840 -0.285 0.000 0.745 29 L CB -0.679 41.319 42.059 -0.102 0.000 0.892 29 L HN 0.653 nan 8.230 nan 0.000 0.431 30 E N 0.396 120.610 120.200 0.022 0.000 2.114 30 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 30 E C 2.332 178.955 176.600 0.038 0.000 1.008 30 E CA 1.578 58.047 56.400 0.115 0.000 0.810 30 E CB 0.046 29.784 29.700 0.063 0.000 0.739 30 E HN 0.331 nan 8.360 nan 0.000 0.456 31 R N -0.292 120.194 120.500 -0.022 0.000 2.073 31 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 31 R C 2.577 178.878 176.300 0.001 0.000 1.120 31 R CA 1.465 57.554 56.100 -0.019 0.000 0.967 31 R CB -0.288 29.998 30.300 -0.022 0.000 0.862 31 R HN 0.357 nan 8.270 nan 0.000 0.436 32 M N 0.111 119.690 119.600 -0.035 0.000 2.086 32 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 32 M C 1.366 177.709 176.300 0.072 0.000 1.067 32 M CA 1.827 57.163 55.300 0.061 0.000 1.116 32 M CB -0.066 32.420 32.600 -0.190 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.512 120.515 119.950 0.088 0.000 2.161 33 F HA -0.188 4.339 4.527 -0.001 0.000 0.300 33 F C 2.196 178.023 175.800 0.046 0.000 1.089 33 F CA 1.252 59.289 58.000 0.063 0.000 1.282 33 F CB -1.008 37.995 39.000 0.004 0.000 1.010 33 F HN 0.171 nan 8.300 nan 0.000 0.485 34 L N -1.358 119.968 121.223 0.172 0.000 2.068 34 L HA -0.158 4.182 4.340 -0.000 0.000 0.204 34 L C 2.407 179.249 176.870 -0.048 0.000 1.076 34 L CA 1.140 56.022 54.840 0.070 0.000 0.753 34 L CB -0.396 41.681 42.059 0.030 0.000 0.910 34 L HN 0.040 nan 8.230 nan 0.000 0.439 35 S N -0.759 114.822 115.700 -0.199 0.000 2.388 35 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 35 S C 0.338 174.548 174.600 -0.649 0.000 1.034 35 S CA 0.644 58.512 58.200 -0.553 0.000 0.963 35 S CB 0.020 62.657 63.200 -0.939 0.000 0.827 35 S HN 0.201 nan 8.310 nan 0.000 0.481 36 F N 1.651 121.642 119.950 0.069 0.000 2.371 36 F HA 0.402 4.930 4.527 0.001 0.000 0.343 36 F C -2.034 173.838 175.800 0.119 0.000 1.150 36 F CA -2.606 55.439 58.000 0.075 0.000 1.220 36 F CB 0.662 39.693 39.000 0.052 0.000 1.475 36 F HN -0.007 nan 8.300 nan 0.000 0.521 37 P HA -0.200 nan 4.420 nan 0.000 0.217 37 P C 1.705 179.145 177.300 0.233 0.000 1.148 37 P CA 1.756 64.980 63.100 0.206 0.000 0.828 37 P CB -0.282 31.495 31.700 0.129 0.000 0.783 38 T N -2.854 111.836 114.554 0.226 0.000 2.897 38 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 38 T C 1.670 176.551 174.700 0.302 0.000 1.084 38 T CA 1.993 64.225 62.100 0.220 0.000 1.123 38 T CB -1.795 67.187 68.868 0.191 0.000 0.865 38 T HN 0.292 nan 8.240 nan 0.000 0.496 39 T N -0.042 114.721 114.554 0.347 0.000 2.951 39 T HA 0.066 4.416 4.350 -0.000 0.000 0.268 39 T C 1.826 176.897 174.700 0.620 0.000 1.073 39 T CA 0.684 63.032 62.100 0.414 0.000 1.134 39 T CB -0.375 68.661 68.868 0.281 0.000 0.884 39 T HN 0.414 nan 8.240 nan 0.000 0.479 40 K N 1.423 122.137 120.400 0.524 0.000 2.209 40 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 40 K C 2.560 179.335 176.600 0.293 0.000 1.048 40 K CA 1.579 58.088 56.287 0.370 0.000 0.940 40 K CB -0.480 32.102 32.500 0.136 0.000 0.729 40 K HN 0.656 nan 8.250 nan 0.000 0.451 41 T N -1.831 112.871 114.554 0.247 0.000 3.077 41 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 41 T C 1.266 175.948 174.700 -0.030 0.000 1.146 41 T CA 0.911 63.062 62.100 0.084 0.000 1.091 41 T CB -0.280 68.595 68.868 0.011 0.000 0.892 41 T HN 0.171 nan 8.240 nan 0.000 0.533 42 Y N -0.018 120.300 120.300 0.030 0.000 2.482 42 Y HA 0.426 4.975 4.550 -0.002 0.000 0.270 42 Y C 0.287 175.872 175.900 -0.525 0.000 1.152 42 Y CA -0.891 57.073 58.100 -0.227 0.000 1.292 42 Y CB 0.295 38.567 38.460 -0.314 0.000 1.070 42 Y HN 0.280 nan 8.280 nan 0.000 0.528 43 F N 0.277 120.205 119.950 -0.036 0.000 2.577 43 F HA 0.344 4.871 4.527 0.001 0.000 0.342 43 F C -1.911 173.765 175.800 -0.206 0.000 1.479 43 F CA -2.091 55.697 58.000 -0.353 0.000 1.110 43 F CB 0.730 39.312 39.000 -0.696 0.000 1.306 43 F HN -0.134 nan 8.300 nan 0.000 0.554 44 P HA -0.154 nan 4.420 nan 0.000 0.225 44 P C 1.121 178.517 177.300 0.160 0.000 1.156 44 P CA 1.452 64.617 63.100 0.108 0.000 0.787 44 P CB -0.111 31.640 31.700 0.085 0.000 0.802 45 H N -2.922 116.225 119.070 0.127 0.000 2.533 45 H HA 0.230 4.785 4.556 -0.000 0.000 0.271 45 H C -0.197 175.336 175.328 0.341 0.000 1.000 45 H CA -0.466 55.695 56.048 0.188 0.000 1.149 45 H CB -0.670 29.195 29.762 0.171 0.000 1.375 45 H HN 0.014 nan 8.280 nan 0.000 0.582 46 F N 1.700 121.490 119.950 -0.267 0.000 2.507 46 F HA 0.256 4.784 4.527 0.001 0.000 0.327 46 F C -0.044 175.662 175.800 -0.156 0.000 1.068 46 F CA -1.858 55.996 58.000 -0.243 0.000 0.965 46 F CB 1.832 40.654 39.000 -0.297 0.000 1.192 46 F HN -0.001 nan 8.300 nan 0.000 0.476 47 D N 2.393 122.771 120.400 -0.037 0.000 2.380 47 D HA 0.288 4.928 4.640 -0.000 0.000 0.230 47 D C -0.000 176.261 176.300 -0.065 0.000 1.154 47 D CA 0.078 54.046 54.000 -0.054 0.000 0.859 47 D CB 0.374 41.127 40.800 -0.078 0.000 1.045 47 D HN 0.438 nan 8.370 nan 0.000 0.495 48 L N 2.993 124.160 121.223 -0.093 0.000 2.688 48 L HA 0.163 4.503 4.340 -0.000 0.000 0.234 48 L C 0.938 177.774 176.870 -0.057 0.000 1.192 48 L CA -0.429 54.299 54.840 -0.186 0.000 0.984 48 L CB -0.763 41.014 42.059 -0.469 0.000 1.232 48 L HN 0.354 nan 8.230 nan 0.000 0.465 49 S N -1.472 114.219 115.700 -0.015 0.000 2.580 49 S HA 0.056 4.526 4.470 -0.000 0.000 0.266 49 S C 0.200 174.881 174.600 0.135 0.000 1.354 49 S CA -0.453 57.771 58.200 0.040 0.000 1.008 49 S CB 0.020 63.221 63.200 0.003 0.000 0.898 49 S HN 0.376 nan 8.310 nan 0.000 0.555 50 H N 0.120 119.189 119.070 -0.002 0.000 2.886 50 H HA 0.417 4.973 4.556 -0.000 0.000 0.329 50 H C 1.594 176.926 175.328 0.006 0.000 1.044 50 H CA -0.202 55.853 56.048 0.012 0.000 1.456 50 H CB 0.096 29.865 29.762 0.011 0.000 1.464 50 H HN 1.100 nan 8.280 nan 0.000 0.573 51 G N 2.841 111.692 108.800 0.084 0.000 2.155 51 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 51 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 51 G C 0.306 175.226 174.900 0.033 0.000 0.983 51 G CA 0.237 45.367 45.100 0.049 0.000 0.676 51 G HN 0.626 nan 8.290 nan 0.000 0.528 52 S N 0.037 115.755 115.700 0.031 0.000 2.571 52 S HA 0.316 4.786 4.470 -0.000 0.000 0.298 52 S C 1.923 176.510 174.600 -0.022 0.000 1.280 52 S CA 0.594 58.788 58.200 -0.010 0.000 1.052 52 S CB 1.146 64.322 63.200 -0.040 0.000 0.799 52 S HN 1.486 nan 8.310 nan 0.000 0.501 53 A N 2.668 125.460 122.820 -0.047 0.000 1.902 53 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 53 A C 2.138 179.673 177.584 -0.081 0.000 1.181 53 A CA 1.430 53.437 52.037 -0.051 0.000 0.623 53 A CB -0.479 18.492 19.000 -0.049 0.000 0.818 53 A HN 0.861 nan 8.150 nan 0.000 0.443 54 Q N -0.724 118.974 119.800 -0.170 0.000 2.049 54 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 54 Q C 2.234 178.117 176.000 -0.195 0.000 0.971 54 Q CA 1.404 56.999 55.803 -0.347 0.000 0.833 54 Q CB -0.256 28.049 28.738 -0.721 0.000 0.896 54 Q HN 0.478 nan 8.270 nan 0.000 0.434 55 V N 1.993 121.874 119.914 -0.055 0.000 2.255 55 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 55 V C 2.447 178.635 176.094 0.156 0.000 1.051 55 V CA 1.942 64.334 62.300 0.154 0.000 1.018 55 V CB -0.692 31.215 31.823 0.139 0.000 0.641 55 V HN 0.369 nan 8.190 nan 0.000 0.445 56 K N 0.640 121.086 120.400 0.077 0.000 2.044 56 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 56 K C 2.129 178.776 176.600 0.078 0.000 1.049 56 K CA 2.229 58.555 56.287 0.065 0.000 0.927 56 K CB -0.919 31.599 32.500 0.029 0.000 0.713 56 K HN 0.507 nan 8.250 nan 0.000 0.443 57 G N -0.459 108.381 108.800 0.066 0.000 2.422 57 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 57 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 57 G C 1.450 176.428 174.900 0.130 0.000 1.140 57 G CA 1.147 46.288 45.100 0.069 0.000 0.775 57 G HN 0.506 nan 8.290 nan 0.000 0.545 58 H N 0.383 119.535 119.070 0.136 0.000 2.333 58 H HA 0.064 4.619 4.556 -0.001 0.000 0.302 58 H C 2.772 178.208 175.328 0.180 0.000 1.075 58 H CA 1.744 57.932 56.048 0.233 0.000 1.348 58 H CB -0.402 29.610 29.762 0.417 0.000 1.393 58 H HN 0.228 nan 8.280 nan 0.000 0.509 59 G N 0.116 109.045 108.800 0.214 0.000 2.469 59 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 59 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 59 G C 1.915 176.859 174.900 0.073 0.000 1.150 59 G CA 1.045 46.226 45.100 0.133 0.000 0.763 59 G HN 0.589 nan 8.290 nan 0.000 0.561 60 A N 0.759 123.610 122.820 0.051 0.000 1.892 60 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 60 A C 2.308 179.904 177.584 0.019 0.000 1.188 60 A CA 2.336 54.392 52.037 0.032 0.000 0.631 60 A CB -0.437 18.576 19.000 0.023 0.000 0.822 60 A HN 0.404 nan 8.150 nan 0.000 0.447 61 K N -0.779 119.595 120.400 -0.044 0.000 1.984 61 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 61 K C 1.903 178.476 176.600 -0.045 0.000 1.046 61 K CA 1.446 57.681 56.287 -0.086 0.000 0.934 61 K CB -0.455 31.904 32.500 -0.235 0.000 0.717 61 K HN 0.247 nan 8.250 nan 0.000 0.438 62 V N 1.413 121.282 119.914 -0.075 0.000 2.282 62 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 62 V C 2.292 178.452 176.094 0.109 0.000 1.057 62 V CA 2.156 64.479 62.300 0.039 0.000 1.032 62 V CB -0.858 31.019 31.823 0.090 0.000 0.645 62 V HN 0.432 nan 8.190 nan 0.000 0.447 63 A N 0.047 122.961 122.820 0.155 0.000 1.883 63 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 63 A C 2.435 180.170 177.584 0.252 0.000 1.186 63 A CA 2.271 54.476 52.037 0.280 0.000 0.624 63 A CB -0.915 18.242 19.000 0.263 0.000 0.822 63 A HN 0.626 nan 8.150 nan 0.000 0.444 64 A N -0.355 122.558 122.820 0.155 0.000 2.024 64 A HA 0.151 4.471 4.320 -0.000 0.000 0.220 64 A C 2.427 180.075 177.584 0.106 0.000 1.164 64 A CA 2.026 54.142 52.037 0.131 0.000 0.643 64 A CB -0.860 18.190 19.000 0.084 0.000 0.806 64 A HN 1.051 nan 8.150 nan 0.000 0.451 65 A N -0.137 122.734 122.820 0.085 0.000 1.873 65 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 65 A C 2.138 179.746 177.584 0.039 0.000 1.186 65 A CA 1.465 53.538 52.037 0.060 0.000 0.616 65 A CB -0.547 18.492 19.000 0.065 0.000 0.823 65 A HN 0.474 nan 8.150 nan 0.000 0.442 66 L N -0.737 120.503 121.223 0.027 0.000 2.093 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 66 L C 2.754 179.471 176.870 -0.255 0.000 1.085 66 L CA 1.597 56.376 54.840 -0.101 0.000 0.755 66 L CB -1.006 40.920 42.059 -0.222 0.000 0.904 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 T N -0.347 114.188 114.554 -0.032 0.000 2.684 67 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 67 T C 1.913 176.646 174.700 0.055 0.000 1.036 67 T CA 1.627 63.780 62.100 0.087 0.000 1.148 67 T CB -0.168 68.905 68.868 0.341 0.000 0.863 67 T HN 0.265 nan 8.240 nan 0.000 0.436 68 K N 1.072 121.523 120.400 0.085 0.000 2.097 68 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 68 K C 2.509 179.212 176.600 0.170 0.000 1.049 68 K CA 1.195 57.559 56.287 0.128 0.000 0.933 68 K CB -0.305 32.229 32.500 0.057 0.000 0.717 68 K HN 0.301 nan 8.250 nan 0.000 0.442 69 A N 0.703 123.575 122.820 0.086 0.000 1.930 69 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 69 A C 2.198 179.878 177.584 0.160 0.000 1.175 69 A CA 1.382 53.500 52.037 0.135 0.000 0.627 69 A CB -0.513 18.566 19.000 0.132 0.000 0.815 69 A HN 0.173 nan 8.150 nan 0.000 0.443 70 V N 0.402 120.308 119.914 -0.013 0.000 2.407 70 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 70 V C 2.240 178.314 176.094 -0.033 0.000 1.055 70 V CA 2.213 64.414 62.300 -0.166 0.000 1.049 70 V CB -0.806 30.776 31.823 -0.401 0.000 0.662 70 V HN 0.663 nan 8.190 nan 0.000 0.455 71 E N -0.816 119.412 120.200 0.046 0.000 2.347 71 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 71 E C 0.753 177.273 176.600 -0.133 0.000 1.008 71 E CA 0.762 57.158 56.400 -0.007 0.000 0.852 71 E CB -0.023 29.689 29.700 0.019 0.000 0.783 71 E HN 0.745 nan 8.360 nan 0.000 0.505 72 H N -0.410 118.668 119.070 0.014 0.000 2.505 72 H HA 0.222 4.778 4.556 -0.000 0.000 0.260 72 H C 0.983 176.329 175.328 0.029 0.000 1.168 72 H CA -0.191 55.869 56.048 0.021 0.000 0.945 72 H CB 0.073 29.850 29.762 0.025 0.000 1.800 72 H HN -0.004 nan 8.280 nan 0.000 0.586 73 L N -0.022 121.259 121.223 0.097 0.000 2.351 73 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 73 L C 1.033 177.942 176.870 0.064 0.000 1.127 73 L CA 1.316 56.211 54.840 0.092 0.000 0.786 73 L CB 0.042 42.129 42.059 0.048 0.000 0.914 73 L HN 0.479 nan 8.230 nan 0.000 0.443 74 D N -0.864 119.564 120.400 0.047 0.000 2.349 74 D HA -0.040 4.600 4.640 -0.000 0.000 0.215 74 D C 0.186 176.502 176.300 0.027 0.000 1.016 74 D CA 0.664 54.680 54.000 0.027 0.000 0.870 74 D CB 0.428 41.235 40.800 0.010 0.000 0.917 74 D HN 0.218 nan 8.370 nan 0.000 0.524 75 D N 0.155 120.587 120.400 0.053 0.000 2.934 75 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 75 D C 0.821 177.144 176.300 0.039 0.000 1.293 75 D CA -0.185 53.837 54.000 0.036 0.000 0.812 75 D CB 0.073 40.910 40.800 0.062 0.000 1.439 75 D HN -0.136 nan 8.370 nan 0.000 0.555 76 L N 1.492 122.715 121.223 -0.000 0.000 2.068 76 L HA 0.133 4.473 4.340 -0.000 0.000 0.204 76 L C -0.634 176.215 176.870 -0.034 0.000 1.076 76 L CA 0.715 55.551 54.840 -0.007 0.000 0.753 76 L CB -0.983 41.058 42.059 -0.030 0.000 0.910 76 L HN 0.272 nan 8.230 nan 0.000 0.439 77 P HA -0.209 nan 4.420 nan 0.000 0.215 77 P C 1.561 178.872 177.300 0.020 0.000 1.163 77 P CA 2.118 65.057 63.100 -0.268 0.000 0.894 77 P CB -0.291 31.078 31.700 -0.552 0.000 0.791 78 G N -0.246 108.555 108.800 0.002 0.000 2.421 78 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 78 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 78 G C 1.706 176.626 174.900 0.033 0.000 1.171 78 G CA 1.131 46.261 45.100 0.050 0.000 0.775 78 G HN 0.384 nan 8.290 nan 0.000 0.543 79 A N 0.016 122.829 122.820 -0.010 0.000 1.929 79 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 79 A C 2.100 179.647 177.584 -0.062 0.000 1.176 79 A CA 0.916 52.874 52.037 -0.131 0.000 0.628 79 A CB -0.163 18.712 19.000 -0.209 0.000 0.816 79 A HN 0.346 nan 8.150 nan 0.000 0.444 80 L N -1.159 120.084 121.223 0.032 0.000 2.857 80 L HA 0.152 4.491 4.340 -0.000 0.000 0.249 80 L C 2.075 179.025 176.870 0.134 0.000 1.172 80 L CA 0.139 55.021 54.840 0.071 0.000 0.980 80 L CB 0.181 42.282 42.059 0.069 0.000 1.299 80 L HN 0.323 nan 8.230 nan 0.000 0.535 81 S N 0.962 116.756 115.700 0.157 0.000 2.393 81 S HA -0.347 4.122 4.470 -0.000 0.000 0.235 81 S C 1.917 176.508 174.600 -0.015 0.000 1.061 81 S CA 2.477 60.732 58.200 0.091 0.000 1.129 81 S CB -0.026 63.221 63.200 0.077 0.000 1.011 81 S HN 0.609 nan 8.310 nan 0.000 0.436 82 E N -0.256 119.949 120.200 0.008 0.000 2.204 82 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 82 E C 1.994 178.613 176.600 0.030 0.000 0.989 82 E CA 0.666 57.065 56.400 -0.001 0.000 0.824 82 E CB -0.067 29.636 29.700 0.006 0.000 0.756 82 E HN 0.516 nan 8.360 nan 0.000 0.477 83 L N 0.177 121.450 121.223 0.083 0.000 2.270 83 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 83 L C 2.359 179.385 176.870 0.259 0.000 1.104 83 L CA 0.448 55.399 54.840 0.186 0.000 0.804 83 L CB -0.010 42.185 42.059 0.227 0.000 0.937 83 L HN 0.112 nan 8.230 nan 0.000 0.450 84 S N -0.285 115.498 115.700 0.138 0.000 2.345 84 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 84 S C 1.558 176.179 174.600 0.034 0.000 1.031 84 S CA 1.324 59.575 58.200 0.085 0.000 0.996 84 S CB -0.362 62.817 63.200 -0.036 0.000 0.882 84 S HN 0.437 nan 8.310 nan 0.000 0.445 85 D N 1.630 121.999 120.400 -0.052 0.000 2.157 85 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 85 D C 1.857 178.179 176.300 0.037 0.000 1.004 85 D CA 1.275 55.253 54.000 -0.037 0.000 0.854 85 D CB -0.451 40.299 40.800 -0.084 0.000 0.936 85 D HN 0.293 nan 8.370 nan 0.000 0.446 86 L N -0.356 120.878 121.223 0.018 0.000 1.988 86 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 86 L C 2.271 179.130 176.870 -0.019 0.000 1.071 86 L CA 1.995 56.813 54.840 -0.037 0.000 0.744 86 L CB -0.884 41.103 42.059 -0.120 0.000 0.893 86 L HN 0.111 nan 8.230 nan 0.000 0.433 87 H N -0.902 118.233 119.070 0.107 0.000 2.403 87 H HA 0.151 4.706 4.556 -0.001 0.000 0.298 87 H C 2.025 177.436 175.328 0.138 0.000 1.059 87 H CA 1.177 57.321 56.048 0.159 0.000 1.363 87 H CB -0.085 29.854 29.762 0.295 0.000 1.410 87 H HN 0.527 nan 8.280 nan 0.000 0.528 88 A N 0.050 122.992 122.820 0.204 0.000 1.844 88 A HA -0.119 4.201 4.320 -0.000 0.000 0.212 88 A C 2.007 179.642 177.584 0.086 0.000 1.221 88 A CA 1.175 53.282 52.037 0.118 0.000 0.607 88 A CB -0.595 18.448 19.000 0.072 0.000 0.878 88 A HN 0.435 nan 8.150 nan 0.000 0.451 89 H N -0.075 118.995 119.070 0.000 0.000 2.307 89 H HA -0.008 4.547 4.556 -0.002 0.000 0.303 89 H C 1.827 177.149 175.328 -0.009 0.000 1.073 89 H CA 1.653 57.691 56.048 -0.016 0.000 1.338 89 H CB 0.179 29.916 29.762 -0.042 0.000 1.389 89 H HN 0.341 nan 8.280 nan 0.000 0.503 90 K N 0.492 120.940 120.400 0.080 0.000 2.005 90 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 90 K C 2.394 178.992 176.600 -0.003 0.000 1.044 90 K CA 0.612 56.912 56.287 0.023 0.000 0.942 90 K CB -0.344 32.162 32.500 0.011 0.000 0.727 90 K HN 0.223 nan 8.250 nan 0.000 0.439 91 L N 0.737 121.973 121.223 0.021 0.000 2.341 91 L HA 0.100 4.440 4.340 -0.000 0.000 0.214 91 L C 0.211 177.154 176.870 0.120 0.000 1.115 91 L CA 0.110 54.979 54.840 0.049 0.000 0.820 91 L CB -0.253 41.845 42.059 0.064 0.000 0.944 91 L HN 0.190 nan 8.230 nan 0.000 0.452 92 R N -0.208 120.361 120.500 0.116 0.000 3.264 92 R HA -0.130 4.210 4.340 -0.000 0.000 0.251 92 R C -0.486 175.954 176.300 0.234 0.000 0.971 92 R CA -0.146 56.024 56.100 0.117 0.000 0.658 92 R CB -2.549 27.774 30.300 0.038 0.000 1.095 92 R HN 0.074 nan 8.270 nan 0.000 0.443 93 V N 1.758 121.853 119.914 0.301 0.000 2.450 93 V HA -0.039 4.081 4.120 -0.000 0.000 0.281 93 V C 1.193 177.433 176.094 0.243 0.000 1.019 93 V CA 0.133 62.614 62.300 0.302 0.000 1.062 93 V CB 0.872 32.831 31.823 0.226 0.000 0.979 93 V HN 0.217 nan 8.190 nan 0.000 0.477 94 D N 7.698 128.240 120.400 0.237 0.000 2.450 94 D HA 0.055 4.695 4.640 -0.000 0.000 0.247 94 D C -1.578 174.808 176.300 0.143 0.000 1.162 94 D CA -1.557 52.539 54.000 0.160 0.000 0.879 94 D CB 1.852 42.751 40.800 0.165 0.000 1.163 94 D HN 0.263 nan 8.370 nan 0.000 0.472 95 P HA -0.110 nan 4.420 nan 0.000 0.228 95 P C 1.414 178.784 177.300 0.116 0.000 1.151 95 P CA 0.527 63.684 63.100 0.095 0.000 0.770 95 P CB 0.098 31.771 31.700 -0.046 0.000 0.786 96 V N -3.062 116.888 119.914 0.059 0.000 2.720 96 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 96 V C 1.787 177.863 176.094 -0.030 0.000 1.082 96 V CA 1.746 64.049 62.300 0.005 0.000 1.101 96 V CB -1.319 30.498 31.823 -0.010 0.000 0.693 96 V HN 0.102 nan 8.190 nan 0.000 0.479 97 N N 0.220 118.913 118.700 -0.011 0.000 2.300 97 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 97 N C 1.630 177.023 175.510 -0.195 0.000 1.016 97 N CA 1.634 54.589 53.050 -0.157 0.000 0.876 97 N CB -0.290 38.011 38.487 -0.310 0.000 0.979 97 N HN 0.597 nan 8.380 nan 0.000 0.432 98 F N 1.888 121.737 119.950 -0.168 0.000 2.293 98 F HA -0.008 4.520 4.527 0.003 0.000 0.300 98 F C 2.332 178.055 175.800 -0.128 0.000 1.086 98 F CA 0.918 58.826 58.000 -0.152 0.000 1.375 98 F CB 0.130 39.042 39.000 -0.145 0.000 1.045 98 F HN -0.077 nan 8.300 nan 0.000 0.516 99 K N 0.136 120.564 120.400 0.047 0.000 2.103 99 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 99 K C 1.895 178.446 176.600 -0.082 0.000 1.052 99 K CA 1.071 57.350 56.287 -0.012 0.000 0.945 99 K CB -0.254 32.222 32.500 -0.041 0.000 0.722 99 K HN 0.295 nan 8.250 nan 0.000 0.443 100 L N 0.599 121.693 121.223 -0.216 0.000 2.217 100 L HA -0.109 4.230 4.340 -0.000 0.000 0.211 100 L C 2.267 179.038 176.870 -0.165 0.000 1.107 100 L CA 0.249 54.843 54.840 -0.409 0.000 0.783 100 L CB -0.275 41.341 42.059 -0.739 0.000 0.919 100 L HN 0.131 nan 8.230 nan 0.000 0.442 101 L N -0.887 120.247 121.223 -0.148 0.000 2.131 101 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 101 L C 2.472 179.329 176.870 -0.022 0.000 1.087 101 L CA 1.577 56.350 54.840 -0.111 0.000 0.767 101 L CB -0.313 41.623 42.059 -0.205 0.000 0.917 101 L HN 0.031 nan 8.230 nan 0.000 0.441 102 S N -1.392 114.314 115.700 0.010 0.000 2.387 102 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 102 S C 1.881 176.548 174.600 0.111 0.000 1.026 102 S CA 1.205 59.446 58.200 0.068 0.000 0.972 102 S CB -0.561 62.683 63.200 0.074 0.000 0.814 102 S HN 0.718 nan 8.310 nan 0.000 0.477 103 H N 2.028 121.116 119.070 0.030 0.000 2.290 103 H HA -0.037 4.519 4.556 -0.000 0.000 0.298 103 H C 2.150 177.520 175.328 0.069 0.000 1.087 103 H CA 2.062 58.149 56.048 0.065 0.000 1.291 103 H CB -0.550 29.244 29.762 0.053 0.000 1.369 103 H HN 0.221 nan 8.280 nan 0.000 0.492 104 S N 0.299 115.998 115.700 -0.002 0.000 2.387 104 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 104 S C 2.239 176.795 174.600 -0.073 0.000 1.035 104 S CA 1.228 59.409 58.200 -0.032 0.000 1.014 104 S CB -0.351 62.873 63.200 0.040 0.000 0.836 104 S HN 0.414 nan 8.310 nan 0.000 0.466 105 L N 1.030 122.241 121.223 -0.020 0.000 2.095 105 L HA 0.035 4.375 4.340 -0.000 0.000 0.204 105 L C 2.012 178.863 176.870 -0.032 0.000 1.080 105 L CA 1.196 56.053 54.840 0.027 0.000 0.759 105 L CB -0.496 41.637 42.059 0.124 0.000 0.914 105 L HN 0.350 nan 8.230 nan 0.000 0.439 106 L N -0.933 120.268 121.223 -0.036 0.000 2.017 106 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 106 L C 2.581 179.197 176.870 -0.423 0.000 1.073 106 L CA 0.975 55.751 54.840 -0.106 0.000 0.745 106 L CB -0.764 41.335 42.059 0.067 0.000 0.894 106 L HN 0.103 nan 8.230 nan 0.000 0.432 107 V N -0.269 119.413 119.914 -0.387 0.000 2.324 107 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 107 V C 2.581 178.465 176.094 -0.348 0.000 1.060 107 V CA 2.444 64.512 62.300 -0.388 0.000 1.042 107 V CB -0.912 30.707 31.823 -0.341 0.000 0.650 107 V HN 0.505 nan 8.190 nan 0.000 0.450 108 T N 0.437 114.837 114.554 -0.258 0.000 2.643 108 T HA -0.147 4.202 4.350 -0.000 0.000 0.264 108 T C 1.898 176.400 174.700 -0.330 0.000 1.045 108 T CA 1.729 63.714 62.100 -0.191 0.000 1.155 108 T CB -0.360 68.466 68.868 -0.071 0.000 0.863 108 T HN 0.302 nan 8.240 nan 0.000 0.420 109 L N 0.836 121.806 121.223 -0.420 0.000 2.042 109 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 109 L C 3.084 179.535 176.870 -0.697 0.000 1.076 109 L CA 1.325 55.856 54.840 -0.516 0.000 0.749 109 L CB -0.796 41.104 42.059 -0.265 0.000 0.893 109 L HN 0.268 nan 8.230 nan 0.000 0.432 110 A N -0.045 122.101 122.820 -1.123 0.000 1.908 110 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 110 A C 2.548 179.840 177.584 -0.486 0.000 1.181 110 A CA 2.241 53.659 52.037 -1.031 0.000 0.627 110 A CB -0.700 17.711 19.000 -0.981 0.000 0.818 110 A HN 0.513 nan 8.150 nan 0.000 0.445 111 S N -1.561 113.871 115.700 -0.447 0.000 2.436 111 S HA -0.138 4.331 4.470 -0.000 0.000 0.228 111 S C 1.803 176.142 174.600 -0.436 0.000 1.014 111 S CA 1.158 59.120 58.200 -0.395 0.000 0.950 111 S CB -0.609 62.346 63.200 -0.409 0.000 0.784 111 S HN 0.693 nan 8.310 nan 0.000 0.504 112 H N 0.263 119.122 119.070 -0.352 0.000 2.547 112 H HA 0.390 4.945 4.556 -0.000 0.000 0.272 112 H C 0.140 175.326 175.328 -0.237 0.000 0.971 112 H CA 0.596 56.448 56.048 -0.326 0.000 1.245 112 H CB 0.358 29.751 29.762 -0.614 0.000 1.440 112 H HN 0.369 nan 8.280 nan 0.000 0.540 113 L N 2.476 123.616 121.223 -0.138 0.000 2.732 113 L HA 0.204 4.544 4.340 -0.000 0.000 0.246 113 L C -1.768 175.102 176.870 -0.000 0.000 1.407 113 L CA -1.298 53.515 54.840 -0.045 0.000 0.861 113 L CB 1.656 43.707 42.059 -0.013 0.000 1.161 113 L HN -0.067 nan 8.230 nan 0.000 0.510 114 P HA -0.106 nan 4.420 nan 0.000 0.217 114 P C 1.253 178.587 177.300 0.057 0.000 1.150 114 P CA 1.199 64.304 63.100 0.009 0.000 0.832 114 P CB 0.385 32.068 31.700 -0.029 0.000 0.787 115 S N -0.179 115.545 115.700 0.041 0.000 2.436 115 S HA -0.054 4.415 4.470 -0.000 0.000 0.228 115 S C 1.489 176.123 174.600 0.057 0.000 1.014 115 S CA 1.042 59.267 58.200 0.042 0.000 0.950 115 S CB -0.592 62.624 63.200 0.027 0.000 0.784 115 S HN 0.230 nan 8.310 nan 0.000 0.504 116 D N 0.154 120.600 120.400 0.076 0.000 2.327 116 D HA 0.124 4.764 4.640 -0.000 0.000 0.205 116 D C -0.063 176.303 176.300 0.110 0.000 0.989 116 D CA 0.198 54.245 54.000 0.078 0.000 0.873 116 D CB 0.007 40.851 40.800 0.074 0.000 0.955 116 D HN 0.332 nan 8.370 nan 0.000 0.515 117 F N 3.210 123.151 119.950 -0.015 0.000 2.652 117 F HA 0.062 4.589 4.527 -0.001 0.000 0.352 117 F C 0.892 176.701 175.800 0.015 0.000 1.259 117 F CA -0.416 57.575 58.000 -0.015 0.000 1.249 117 F CB -0.109 38.850 39.000 -0.067 0.000 1.628 117 F HN -0.270 nan 8.300 nan 0.000 0.654 118 T N 1.375 115.863 114.554 -0.109 0.000 2.874 118 T HA 0.292 4.642 4.350 -0.000 0.000 0.281 118 T C -1.754 172.867 174.700 -0.132 0.000 0.994 118 T CA -1.817 60.240 62.100 -0.072 0.000 1.015 118 T CB 1.434 70.276 68.868 -0.043 0.000 1.028 118 T HN 0.138 nan 8.240 nan 0.000 0.523 119 P HA 0.039 nan 4.420 nan 0.000 0.220 119 P C 1.480 178.727 177.300 -0.088 0.000 1.148 119 P CA 1.053 64.131 63.100 -0.036 0.000 0.803 119 P CB -0.238 31.455 31.700 -0.011 0.000 0.782 120 A N -0.585 122.189 122.820 -0.077 0.000 1.872 120 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 120 A C 2.327 179.860 177.584 -0.085 0.000 1.187 120 A CA 1.522 53.517 52.037 -0.069 0.000 0.614 120 A CB -1.591 17.381 19.000 -0.046 0.000 0.826 120 A HN 0.009 nan 8.150 nan 0.000 0.442 121 V N -0.214 119.628 119.914 -0.120 0.000 2.343 121 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 121 V C 2.434 178.392 176.094 -0.228 0.000 1.051 121 V CA 2.380 64.590 62.300 -0.150 0.000 1.036 121 V CB -1.037 30.691 31.823 -0.158 0.000 0.654 121 V HN 0.846 nan 8.190 nan 0.000 0.451 122 H N 0.004 118.715 119.070 -0.599 0.000 2.319 122 H HA -0.217 4.339 4.556 -0.000 0.000 0.299 122 H C 2.257 177.476 175.328 -0.181 0.000 1.092 122 H CA 1.508 57.184 56.048 -0.620 0.000 1.302 122 H CB 0.081 29.471 29.762 -0.620 0.000 1.373 122 H HN 0.433 nan 8.280 nan 0.000 0.497 123 A N 0.046 122.805 122.820 -0.101 0.000 1.902 123 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 123 A C 2.613 180.199 177.584 0.003 0.000 1.181 123 A CA 1.822 53.807 52.037 -0.087 0.000 0.623 123 A CB -0.776 18.166 19.000 -0.097 0.000 0.818 123 A HN 0.484 nan 8.150 nan 0.000 0.443 124 S N -0.291 115.413 115.700 0.006 0.000 2.368 124 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 124 S C 1.816 176.484 174.600 0.113 0.000 1.029 124 S CA 1.363 59.587 58.200 0.040 0.000 0.988 124 S CB -0.418 62.788 63.200 0.011 0.000 0.838 124 S HN 0.496 nan 8.310 nan 0.000 0.462 125 L N 1.111 122.416 121.223 0.136 0.000 2.141 125 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 125 L C 2.295 179.346 176.870 0.301 0.000 1.094 125 L CA 1.314 56.314 54.840 0.267 0.000 0.763 125 L CB -0.544 41.688 42.059 0.289 0.000 0.908 125 L HN 0.307 nan 8.230 nan 0.000 0.437 126 D N 0.304 120.843 120.400 0.231 0.000 2.104 126 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 126 D C 2.155 178.534 176.300 0.131 0.000 0.994 126 D CA 1.474 55.590 54.000 0.192 0.000 0.830 126 D CB 0.160 41.049 40.800 0.148 0.000 0.959 126 D HN 0.108 nan 8.370 nan 0.000 0.452 127 K N -0.886 119.582 120.400 0.114 0.000 2.097 127 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 127 K C 2.034 178.693 176.600 0.100 0.000 1.049 127 K CA 0.859 57.194 56.287 0.079 0.000 0.933 127 K CB -0.310 32.229 32.500 0.064 0.000 0.717 127 K HN 0.253 nan 8.250 nan 0.000 0.442 128 F N 1.669 121.627 119.950 0.012 0.000 2.146 128 F HA -0.117 4.410 4.527 0.001 0.000 0.298 128 F C 1.619 177.414 175.800 -0.008 0.000 1.096 128 F CA 1.257 59.254 58.000 -0.006 0.000 1.275 128 F CB -0.159 38.836 39.000 -0.008 0.000 1.008 128 F HN -0.131 nan 8.300 nan 0.000 0.480 129 L N -0.121 120.993 121.223 -0.181 0.000 2.240 129 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 129 L C 2.748 179.507 176.870 -0.186 0.000 1.106 129 L CA 0.825 55.488 54.840 -0.296 0.000 0.793 129 L CB -1.044 41.008 42.059 -0.013 0.000 0.927 129 L HN 0.264 nan 8.230 nan 0.000 0.446 130 A N 0.446 123.212 122.820 -0.090 0.000 1.930 130 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 130 A C 1.986 179.491 177.584 -0.131 0.000 1.175 130 A CA 1.768 53.759 52.037 -0.077 0.000 0.627 130 A CB -0.636 18.345 19.000 -0.032 0.000 0.815 130 A HN 0.509 nan 8.150 nan 0.000 0.443 131 N N -0.124 118.483 118.700 -0.156 0.000 2.106 131 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 131 N C 1.652 177.037 175.510 -0.209 0.000 1.029 131 N CA 1.346 54.303 53.050 -0.155 0.000 0.848 131 N CB -0.230 38.196 38.487 -0.101 0.000 1.007 131 N HN 0.262 nan 8.380 nan 0.000 0.423 132 V N 1.292 121.007 119.914 -0.333 0.000 2.255 132 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 132 V C 2.246 178.218 176.094 -0.204 0.000 1.051 132 V CA 1.694 63.812 62.300 -0.302 0.000 1.018 132 V CB -0.647 30.886 31.823 -0.483 0.000 0.641 132 V HN 0.282 nan 8.190 nan 0.000 0.445 133 S N -0.512 115.077 115.700 -0.185 0.000 2.383 133 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 133 S C 2.046 176.346 174.600 -0.500 0.000 1.030 133 S CA 1.949 59.962 58.200 -0.312 0.000 1.002 133 S CB -0.504 62.627 63.200 -0.115 0.000 0.829 133 S HN 0.683 nan 8.310 nan 0.000 0.467 134 T N 2.160 116.540 114.554 -0.289 0.000 2.652 134 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 134 T C 1.960 176.547 174.700 -0.189 0.000 1.039 134 T CA 1.388 63.351 62.100 -0.229 0.000 1.153 134 T CB -0.445 68.332 68.868 -0.151 0.000 0.863 134 T HN 0.195 nan 8.240 nan 0.000 0.428 135 V N 1.715 121.543 119.914 -0.144 0.000 2.261 135 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 135 V C 2.451 178.570 176.094 0.042 0.000 1.047 135 V CA 1.495 63.779 62.300 -0.027 0.000 1.015 135 V CB -0.665 31.137 31.823 -0.034 0.000 0.642 135 V HN 0.473 nan 8.190 nan 0.000 0.446 136 L N 0.715 121.886 121.223 -0.087 0.000 2.450 136 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 136 L C 2.166 178.940 176.870 -0.159 0.000 1.149 136 L CA 1.803 56.610 54.840 -0.054 0.000 0.816 136 L CB -0.947 41.108 42.059 -0.008 0.000 0.932 136 L HN 0.619 nan 8.230 nan 0.000 0.449 137 T N -6.356 108.005 114.554 -0.322 0.000 3.044 137 T HA 0.154 4.504 4.350 -0.000 0.000 0.260 137 T C 0.769 175.415 174.700 -0.091 0.000 1.019 137 T CA -0.246 61.685 62.100 -0.282 0.000 0.921 137 T CB 0.407 68.981 68.868 -0.491 0.000 1.053 137 T HN -0.030 nan 8.240 nan 0.000 0.533 138 S N 1.904 117.603 115.700 -0.002 0.000 2.541 138 S HA 0.430 4.900 4.470 -0.000 0.000 0.283 138 S C -0.117 174.560 174.600 0.129 0.000 1.196 138 S CA -0.821 57.441 58.200 0.103 0.000 1.062 138 S CB 0.835 64.151 63.200 0.193 0.000 1.009 138 S HN 0.296 nan 8.310 nan 0.000 0.502 139 K N 3.405 123.866 120.400 0.102 0.000 2.356 139 K HA 0.181 4.501 4.320 -0.000 0.000 0.243 139 K C -0.633 176.016 176.600 0.082 0.000 1.072 139 K CA -0.239 56.073 56.287 0.042 0.000 1.014 139 K CB 0.294 32.847 32.500 0.089 0.000 1.523 139 K HN 0.811 nan 8.250 nan 0.000 0.455 140 Y N 0.986 121.289 120.300 0.004 0.000 2.481 140 Y HA 0.144 4.692 4.550 -0.003 0.000 0.247 140 Y C 0.665 176.556 175.900 -0.015 0.000 1.151 140 Y CA -1.202 56.894 58.100 -0.007 0.000 1.238 140 Y CB 0.013 38.464 38.460 -0.014 0.000 1.179 140 Y HN 0.341 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.334 120.500 -0.277 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 55.955 56.100 -0.242 0.000 0.921 141 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535