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 1g09_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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 1.972 123.206 121.223 0.020 0.000 3.040 2 L HA -0.039 4.301 4.340 -0.000 0.000 0.594 2 L C 0.178 177.055 176.870 0.013 0.000 1.002 2 L CA 1.456 56.312 54.840 0.028 0.000 1.305 2 L CB -0.780 41.310 42.059 0.052 0.000 1.539 2 L HN 1.623 nan 8.230 nan 0.000 0.746 3 S N 3.291 118.996 115.700 0.008 0.000 2.600 3 S HA 0.708 5.178 4.470 -0.000 0.000 0.265 3 S C 1.543 176.139 174.600 -0.007 0.000 1.325 3 S CA 0.073 58.272 58.200 -0.001 0.000 1.002 3 S CB 1.574 64.773 63.200 -0.002 0.000 0.921 3 S HN 1.365 nan 8.310 nan 0.000 0.554 4 A N 2.538 125.352 122.820 -0.010 0.000 1.865 4 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 4 A C 2.522 180.095 177.584 -0.017 0.000 1.191 4 A CA 2.256 54.285 52.037 -0.014 0.000 0.623 4 A CB -1.872 17.121 19.000 -0.012 0.000 0.826 4 A HN 1.517 nan 8.150 nan 0.000 0.444 5 A N -0.186 122.625 122.820 -0.014 0.000 1.917 5 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 5 A C 1.815 179.387 177.584 -0.020 0.000 1.182 5 A CA 2.090 54.118 52.037 -0.016 0.000 0.633 5 A CB -0.701 18.292 19.000 -0.013 0.000 0.819 5 A HN 0.516 nan 8.150 nan 0.000 0.448 6 D N -0.217 120.173 120.400 -0.017 0.000 2.078 6 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 6 D C 1.955 178.230 176.300 -0.041 0.000 0.990 6 D CA 1.641 55.630 54.000 -0.017 0.000 0.827 6 D CB -0.389 40.412 40.800 0.001 0.000 0.975 6 D HN 0.494 nan 8.370 nan 0.000 0.451 7 K N 0.255 120.629 120.400 -0.044 0.000 2.074 7 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 7 K C 2.160 178.716 176.600 -0.073 0.000 1.048 7 K CA 1.402 57.646 56.287 -0.073 0.000 0.926 7 K CB -0.410 32.059 32.500 -0.052 0.000 0.713 7 K HN 0.143 nan 8.250 nan 0.000 0.444 8 G N 0.712 109.484 108.800 -0.045 0.000 2.422 8 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 8 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 8 G C 1.137 176.019 174.900 -0.030 0.000 1.140 8 G CA 0.907 45.987 45.100 -0.033 0.000 0.775 8 G HN 0.334 nan 8.290 nan 0.000 0.545 9 N N -0.254 118.425 118.700 -0.034 0.000 2.135 9 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 9 N C 2.249 177.741 175.510 -0.030 0.000 1.027 9 N CA 0.889 53.923 53.050 -0.027 0.000 0.849 9 N CB -0.022 38.447 38.487 -0.028 0.000 1.002 9 N HN 0.142 nan 8.380 nan 0.000 0.425 10 V N 1.711 121.573 119.914 -0.087 0.000 2.343 10 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 10 V C 2.027 178.068 176.094 -0.088 0.000 1.051 10 V CA 1.644 63.836 62.300 -0.180 0.000 1.036 10 V CB -0.436 31.113 31.823 -0.457 0.000 0.654 10 V HN 0.266 nan 8.190 nan 0.000 0.451 11 K N 0.399 120.757 120.400 -0.070 0.000 1.991 11 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 11 K C 2.344 178.980 176.600 0.060 0.000 1.049 11 K CA 1.736 58.021 56.287 -0.002 0.000 0.932 11 K CB -0.559 31.928 32.500 -0.022 0.000 0.717 11 K HN 0.454 nan 8.250 nan 0.000 0.441 12 A N 1.314 124.157 122.820 0.039 0.000 1.902 12 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 12 A C 2.352 179.984 177.584 0.080 0.000 1.181 12 A CA 1.859 53.925 52.037 0.049 0.000 0.623 12 A CB -0.803 18.215 19.000 0.029 0.000 0.818 12 A HN 0.367 nan 8.150 nan 0.000 0.443 13 A N -1.368 121.513 122.820 0.101 0.000 1.865 13 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 13 A C 2.174 179.888 177.584 0.217 0.000 1.191 13 A CA 1.414 53.545 52.037 0.155 0.000 0.623 13 A CB -1.028 18.072 19.000 0.166 0.000 0.826 13 A HN 0.823 nan 8.150 nan 0.000 0.444 14 W N 0.604 121.914 121.300 0.017 0.000 2.465 14 W HA -0.088 4.571 4.660 -0.000 0.000 0.268 14 W C 2.082 178.621 176.519 0.034 0.000 1.242 14 W CA 1.007 58.372 57.345 0.033 0.000 1.248 14 W CB -0.165 29.283 29.460 -0.019 0.000 1.118 14 W HN 0.435 nan 8.180 nan 0.000 0.587 15 G N 0.771 109.646 108.800 0.125 0.000 2.402 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 15 G C 1.585 176.478 174.900 -0.010 0.000 1.162 15 G CA 0.679 45.806 45.100 0.044 0.000 0.777 15 G HN 0.129 nan 8.290 nan 0.000 0.539 16 K N 0.277 120.682 120.400 0.009 0.000 2.155 16 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 16 K C 2.532 179.120 176.600 -0.019 0.000 1.052 16 K CA 0.553 56.847 56.287 0.012 0.000 0.948 16 K CB -0.322 32.208 32.500 0.049 0.000 0.728 16 K HN 0.248 nan 8.250 nan 0.000 0.448 17 V N 1.070 120.915 119.914 -0.114 0.000 2.332 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 17 V C 1.856 177.810 176.094 -0.233 0.000 1.055 17 V CA 1.872 64.037 62.300 -0.224 0.000 1.038 17 V CB -1.268 30.151 31.823 -0.673 0.000 0.651 17 V HN 0.639 nan 8.190 nan 0.000 0.450 18 G N 0.317 108.966 108.800 -0.251 0.000 2.660 18 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.321 18 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.321 18 G C 0.940 175.679 174.900 -0.268 0.000 1.246 18 G CA 0.431 45.421 45.100 -0.184 0.000 1.000 18 G HN 1.147 nan 8.290 nan 0.000 0.550 19 G N -0.920 107.708 108.800 -0.287 0.000 3.314 19 G HA2 0.428 4.388 3.960 -0.000 0.000 0.238 19 G HA3 0.428 4.388 3.960 -0.000 0.000 0.238 19 G C 0.833 175.347 174.900 -0.643 0.000 1.184 19 G CA 0.982 45.844 45.100 -0.397 0.000 0.806 19 G HN 0.753 nan 8.290 nan 0.000 0.536 20 H N -0.298 118.462 119.070 -0.517 0.000 2.652 20 H HA 0.257 4.813 4.556 -0.000 0.000 0.274 20 H C 2.453 177.205 175.328 -0.960 0.000 1.021 20 H CA 0.378 55.943 56.048 -0.804 0.000 1.187 20 H CB 0.628 29.650 29.762 -1.233 0.000 1.505 20 H HN 0.363 nan 8.280 nan 0.000 0.530 21 A N 1.590 124.058 122.820 -0.587 0.000 1.940 21 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 21 A C 2.579 180.067 177.584 -0.160 0.000 1.190 21 A CA 2.137 53.934 52.037 -0.400 0.000 0.647 21 A CB -0.621 18.211 19.000 -0.281 0.000 0.821 21 A HN 0.427 nan 8.150 nan 0.000 0.457 22 A N 0.173 122.905 122.820 -0.147 0.000 1.970 22 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 22 A C 1.905 179.475 177.584 -0.023 0.000 1.170 22 A CA 1.383 53.395 52.037 -0.042 0.000 0.645 22 A CB -0.505 18.472 19.000 -0.039 0.000 0.816 22 A HN 0.795 nan 8.150 nan 0.000 0.447 23 E N -1.463 118.683 120.200 -0.091 0.000 2.208 23 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 23 E C 1.505 178.194 176.600 0.149 0.000 0.988 23 E CA 1.080 57.484 56.400 0.007 0.000 0.828 23 E CB -0.461 29.235 29.700 -0.006 0.000 0.763 23 E HN 0.607 nan 8.360 nan 0.000 0.478 24 Y N 1.551 121.816 120.300 -0.058 0.000 2.220 24 Y HA 0.136 4.686 4.550 -0.000 0.000 0.291 24 Y C 2.739 178.655 175.900 0.026 0.000 1.129 24 Y CA 0.681 58.749 58.100 -0.052 0.000 1.161 24 Y CB -1.159 37.240 38.460 -0.100 0.000 0.997 24 Y HN 0.196 nan 8.280 nan 0.000 0.522 25 G N -0.138 108.788 108.800 0.210 0.000 2.440 25 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 25 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 25 G C 1.960 176.929 174.900 0.115 0.000 1.154 25 G CA 1.310 46.507 45.100 0.161 0.000 0.767 25 G HN 0.447 nan 8.290 nan 0.000 0.552 26 A N 0.613 123.502 122.820 0.115 0.000 1.873 26 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 26 A C 2.164 179.808 177.584 0.100 0.000 1.186 26 A CA 1.992 54.096 52.037 0.111 0.000 0.616 26 A CB -0.488 18.575 19.000 0.104 0.000 0.823 26 A HN 0.468 nan 8.150 nan 0.000 0.442 27 E N -0.165 120.104 120.200 0.115 0.000 2.110 27 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 27 E C 2.115 178.742 176.600 0.044 0.000 0.988 27 E CA 0.944 57.404 56.400 0.101 0.000 0.804 27 E CB -0.243 29.538 29.700 0.136 0.000 0.745 27 E HN 0.536 nan 8.360 nan 0.000 0.458 28 A N 1.089 123.932 122.820 0.039 0.000 1.883 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 28 A C 2.193 179.721 177.584 -0.093 0.000 1.186 28 A CA 1.273 53.303 52.037 -0.011 0.000 0.624 28 A CB -0.730 18.286 19.000 0.027 0.000 0.822 28 A HN 0.308 nan 8.150 nan 0.000 0.444 29 L N -0.975 120.174 121.223 -0.125 0.000 2.017 29 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 29 L C 2.707 179.325 176.870 -0.419 0.000 1.073 29 L CA 1.912 56.520 54.840 -0.386 0.000 0.745 29 L CB -0.543 41.377 42.059 -0.232 0.000 0.894 29 L HN 0.596 nan 8.230 nan 0.000 0.432 30 E N 0.418 120.574 120.200 -0.073 0.000 2.058 30 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 30 E C 2.349 178.960 176.600 0.018 0.000 0.997 30 E CA 1.322 57.767 56.400 0.074 0.000 0.801 30 E CB 0.077 29.858 29.700 0.134 0.000 0.746 30 E HN 0.362 nan 8.360 nan 0.000 0.450 31 R N -0.087 120.397 120.500 -0.027 0.000 2.120 31 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 31 R C 2.498 178.777 176.300 -0.034 0.000 1.123 31 R CA 1.513 57.592 56.100 -0.036 0.000 0.975 31 R CB -0.303 29.966 30.300 -0.051 0.000 0.866 31 R HN 0.355 nan 8.270 nan 0.000 0.446 32 M N 0.043 119.595 119.600 -0.081 0.000 2.099 32 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 32 M C 1.272 177.613 176.300 0.068 0.000 1.067 32 M CA 1.720 57.027 55.300 0.011 0.000 1.124 32 M CB 0.021 32.508 32.600 -0.187 0.000 1.353 32 M HN 0.011 nan 8.290 nan 0.000 0.410 33 F N 0.760 120.748 119.950 0.063 0.000 2.134 33 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 33 F C 2.165 177.976 175.800 0.018 0.000 1.097 33 F CA 1.244 59.266 58.000 0.036 0.000 1.264 33 F CB -1.153 37.837 39.000 -0.017 0.000 1.001 33 F HN 0.139 nan 8.300 nan 0.000 0.479 34 L N -1.188 120.127 121.223 0.153 0.000 2.072 34 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 34 L C 2.399 179.222 176.870 -0.078 0.000 1.079 34 L CA 1.285 56.147 54.840 0.037 0.000 0.752 34 L CB -0.610 41.456 42.059 0.013 0.000 0.906 34 L HN 0.064 nan 8.230 nan 0.000 0.436 35 S N -0.803 114.768 115.700 -0.215 0.000 2.395 35 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 35 S C 0.305 174.462 174.600 -0.737 0.000 1.027 35 S CA 0.733 58.578 58.200 -0.592 0.000 0.965 35 S CB 0.033 62.643 63.200 -0.982 0.000 0.812 35 S HN 0.198 nan 8.310 nan 0.000 0.482 36 F N 0.811 120.808 119.950 0.078 0.000 2.564 36 F HA 0.420 4.947 4.527 -0.000 0.000 0.361 36 F C -2.395 173.482 175.800 0.128 0.000 1.161 36 F CA -2.478 55.574 58.000 0.087 0.000 1.198 36 F CB 0.928 39.973 39.000 0.076 0.000 1.424 36 F HN -0.062 nan 8.300 nan 0.000 0.517 37 P HA -0.163 nan 4.420 nan 0.000 0.219 37 P C 1.772 179.186 177.300 0.190 0.000 1.146 37 P CA 1.646 64.852 63.100 0.176 0.000 0.808 37 P CB -0.107 31.651 31.700 0.097 0.000 0.779 38 T N -3.214 111.460 114.554 0.199 0.000 2.849 38 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 38 T C 1.738 176.589 174.700 0.251 0.000 1.066 38 T CA 2.064 64.270 62.100 0.176 0.000 1.130 38 T CB -1.900 67.064 68.868 0.160 0.000 0.864 38 T HN 0.262 nan 8.240 nan 0.000 0.481 39 T N 0.155 114.915 114.554 0.344 0.000 2.962 39 T HA 0.017 4.367 4.350 -0.000 0.000 0.270 39 T C 1.793 176.848 174.700 0.590 0.000 1.088 39 T CA 0.840 63.232 62.100 0.487 0.000 1.127 39 T CB -0.465 68.651 68.868 0.414 0.000 0.883 39 T HN 0.454 nan 8.240 nan 0.000 0.493 40 K N 1.384 122.008 120.400 0.374 0.000 2.209 40 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 40 K C 2.657 179.332 176.600 0.124 0.000 1.048 40 K CA 1.574 57.933 56.287 0.120 0.000 0.940 40 K CB -0.551 31.926 32.500 -0.039 0.000 0.729 40 K HN 0.658 nan 8.250 nan 0.000 0.451 41 T N -1.513 113.094 114.554 0.089 0.000 2.946 41 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 41 T C 1.472 176.052 174.700 -0.200 0.000 1.104 41 T CA 1.009 63.051 62.100 -0.097 0.000 1.114 41 T CB -0.324 68.437 68.868 -0.178 0.000 0.867 41 T HN 0.227 nan 8.240 nan 0.000 0.513 42 Y N 0.064 120.365 120.300 0.002 0.000 2.523 42 Y HA 0.378 4.928 4.550 -0.000 0.000 0.279 42 Y C 0.372 175.941 175.900 -0.552 0.000 1.139 42 Y CA -0.491 57.449 58.100 -0.267 0.000 1.296 42 Y CB 0.165 38.410 38.460 -0.358 0.000 1.045 42 Y HN 0.260 nan 8.280 nan 0.000 0.538 43 F N 0.400 120.266 119.950 -0.139 0.000 2.542 43 F HA 0.359 4.886 4.527 -0.000 0.000 0.323 43 F C -1.819 173.863 175.800 -0.197 0.000 1.411 43 F CA -2.925 54.882 58.000 -0.321 0.000 1.124 43 F CB 0.361 38.931 39.000 -0.716 0.000 1.331 43 F HN -0.126 nan 8.300 nan 0.000 0.560 44 P HA -0.162 nan 4.420 nan 0.000 0.217 44 P C 0.441 177.559 177.300 -0.303 0.000 1.151 44 P CA 1.567 64.533 63.100 -0.223 0.000 0.828 44 P CB 0.236 31.740 31.700 -0.326 0.000 0.788 45 H N -1.317 117.834 119.070 0.136 0.000 2.540 45 H HA 0.348 4.904 4.556 -0.000 0.000 0.264 45 H C -0.600 174.894 175.328 0.276 0.000 1.427 45 H CA -0.308 55.831 56.048 0.152 0.000 1.103 45 H CB -0.725 29.092 29.762 0.092 0.000 1.572 45 H HN 0.094 nan 8.280 nan 0.000 0.511 46 F N 0.785 120.765 119.950 0.050 0.000 2.578 46 F HA 0.128 4.655 4.527 -0.000 0.000 0.311 46 F C -0.019 175.763 175.800 -0.030 0.000 1.094 46 F CA -1.351 56.666 58.000 0.030 0.000 0.923 46 F CB 1.886 40.910 39.000 0.040 0.000 1.230 46 F HN 0.039 nan 8.300 nan 0.000 0.450 47 D N 4.116 124.529 120.400 0.022 0.000 2.336 47 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 47 D C 0.348 176.665 176.300 0.029 0.000 1.213 47 D CA 0.323 54.326 54.000 0.005 0.000 0.870 47 D CB 0.614 41.394 40.800 -0.033 0.000 1.076 47 D HN 0.561 nan 8.370 nan 0.000 0.483 48 L N 2.659 123.884 121.223 0.003 0.000 2.611 48 L HA 0.087 4.427 4.340 -0.000 0.000 0.229 48 L C 0.998 177.878 176.870 0.016 0.000 1.137 48 L CA -0.250 54.563 54.840 -0.045 0.000 0.901 48 L CB -0.401 41.528 42.059 -0.217 0.000 1.098 48 L HN 0.344 nan 8.230 nan 0.000 0.456 49 S N -1.474 114.242 115.700 0.028 0.000 2.579 49 S HA 0.001 4.471 4.470 -0.000 0.000 0.275 49 S C 0.084 174.737 174.600 0.087 0.000 1.345 49 S CA -0.506 57.728 58.200 0.057 0.000 1.031 49 S CB 0.504 63.726 63.200 0.037 0.000 0.892 49 S HN 0.367 nan 8.310 nan 0.000 0.529 50 H N 1.436 120.528 119.070 0.037 0.000 3.070 50 H HA 0.376 4.931 4.556 -0.000 0.000 0.313 50 H C 1.520 176.871 175.328 0.037 0.000 0.997 50 H CA 1.427 57.502 56.048 0.044 0.000 1.438 50 H CB -0.318 29.465 29.762 0.035 0.000 1.455 50 H HN 1.249 nan 8.280 nan 0.000 0.575 51 G N 3.035 111.566 108.800 -0.449 0.000 2.175 51 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 51 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 51 G C 0.491 175.304 174.900 -0.146 0.000 0.982 51 G CA 0.321 45.188 45.100 -0.389 0.000 0.641 51 G HN 0.976 nan 8.290 nan 0.000 0.527 52 S N 0.374 116.030 115.700 -0.073 0.000 2.558 52 S HA 0.475 4.945 4.470 -0.000 0.000 0.293 52 S C 1.771 176.351 174.600 -0.034 0.000 1.292 52 S CA 0.814 58.992 58.200 -0.037 0.000 1.063 52 S CB 1.012 64.211 63.200 -0.001 0.000 0.831 52 S HN 1.703 nan 8.310 nan 0.000 0.499 53 A N 4.059 126.848 122.820 -0.051 0.000 2.123 53 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 53 A C 2.101 179.651 177.584 -0.057 0.000 1.152 53 A CA 0.775 52.785 52.037 -0.044 0.000 0.728 53 A CB -0.343 18.629 19.000 -0.047 0.000 0.814 53 A HN 0.934 nan 8.150 nan 0.000 0.464 54 Q N -0.699 119.026 119.800 -0.125 0.000 2.096 54 Q HA -0.062 4.278 4.340 -0.000 0.000 0.197 54 Q C 2.028 178.015 176.000 -0.023 0.000 0.964 54 Q CA 1.453 57.088 55.803 -0.279 0.000 0.838 54 Q CB -0.107 28.200 28.738 -0.718 0.000 0.906 54 Q HN 0.465 nan 8.270 nan 0.000 0.444 55 V N 0.870 120.854 119.914 0.116 0.000 2.358 55 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 55 V C 2.133 178.362 176.094 0.225 0.000 1.047 55 V CA 1.667 64.150 62.300 0.305 0.000 1.035 55 V CB -0.368 31.619 31.823 0.275 0.000 0.658 55 V HN 0.208 nan 8.190 nan 0.000 0.452 56 K N 0.921 121.395 120.400 0.122 0.000 2.020 56 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 56 K C 2.095 178.757 176.600 0.104 0.000 1.050 56 K CA 1.859 58.197 56.287 0.085 0.000 0.929 56 K CB -1.191 31.329 32.500 0.033 0.000 0.714 56 K HN 0.445 nan 8.250 nan 0.000 0.443 57 G N -1.202 107.661 108.800 0.106 0.000 2.418 57 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 57 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 57 G C 1.448 176.476 174.900 0.212 0.000 1.158 57 G CA 1.322 46.494 45.100 0.121 0.000 0.771 57 G HN 0.434 nan 8.290 nan 0.000 0.545 58 H N 0.580 119.770 119.070 0.200 0.000 2.428 58 H HA 0.071 4.627 4.556 -0.000 0.000 0.296 58 H C 2.710 178.157 175.328 0.200 0.000 1.062 58 H CA 1.339 57.553 56.048 0.276 0.000 1.350 58 H CB -0.441 29.602 29.762 0.468 0.000 1.403 58 H HN 0.249 nan 8.280 nan 0.000 0.533 59 G N -0.032 108.882 108.800 0.189 0.000 2.440 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 59 G C 1.920 176.863 174.900 0.070 0.000 1.154 59 G CA 1.041 46.208 45.100 0.112 0.000 0.767 59 G HN 0.561 nan 8.290 nan 0.000 0.552 60 A N 0.690 123.550 122.820 0.066 0.000 1.902 60 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 60 A C 2.340 179.947 177.584 0.039 0.000 1.181 60 A CA 1.944 54.010 52.037 0.049 0.000 0.623 60 A CB -0.327 18.699 19.000 0.045 0.000 0.818 60 A HN 0.358 nan 8.150 nan 0.000 0.443 61 K N -0.391 120.012 120.400 0.004 0.000 2.026 61 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 61 K C 1.975 178.557 176.600 -0.031 0.000 1.048 61 K CA 1.451 57.721 56.287 -0.029 0.000 0.929 61 K CB -0.504 31.936 32.500 -0.099 0.000 0.713 61 K HN 0.340 nan 8.250 nan 0.000 0.439 62 V N 1.670 121.540 119.914 -0.073 0.000 2.295 62 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 62 V C 2.489 178.636 176.094 0.089 0.000 1.049 62 V CA 2.080 64.377 62.300 -0.005 0.000 1.024 62 V CB -0.838 30.981 31.823 -0.006 0.000 0.648 62 V HN 0.349 nan 8.190 nan 0.000 0.447 63 A N 0.139 123.043 122.820 0.141 0.000 1.883 63 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 63 A C 2.443 180.181 177.584 0.256 0.000 1.186 63 A CA 2.444 54.643 52.037 0.269 0.000 0.624 63 A CB -0.956 18.169 19.000 0.208 0.000 0.822 63 A HN 0.614 nan 8.150 nan 0.000 0.444 64 A N -0.359 122.552 122.820 0.152 0.000 1.940 64 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 64 A C 2.480 180.132 177.584 0.114 0.000 1.176 64 A CA 2.201 54.316 52.037 0.131 0.000 0.631 64 A CB -0.942 18.109 19.000 0.084 0.000 0.814 64 A HN 1.111 nan 8.150 nan 0.000 0.446 65 A N -0.486 122.384 122.820 0.083 0.000 1.930 65 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 65 A C 2.148 179.751 177.584 0.032 0.000 1.175 65 A CA 1.301 53.368 52.037 0.050 0.000 0.627 65 A CB -0.470 18.550 19.000 0.034 0.000 0.815 65 A HN 0.463 nan 8.150 nan 0.000 0.443 66 L N -0.821 120.422 121.223 0.033 0.000 2.056 66 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 66 L C 2.758 179.540 176.870 -0.147 0.000 1.078 66 L CA 1.712 56.503 54.840 -0.082 0.000 0.749 66 L CB -0.929 41.037 42.059 -0.156 0.000 0.901 66 L HN 0.337 nan 8.230 nan 0.000 0.433 67 T N -0.473 114.110 114.554 0.048 0.000 2.720 67 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 67 T C 1.902 176.657 174.700 0.092 0.000 1.037 67 T CA 1.691 63.886 62.100 0.159 0.000 1.144 67 T CB -0.117 68.974 68.868 0.372 0.000 0.864 67 T HN 0.170 nan 8.240 nan 0.000 0.444 68 K N 1.101 121.563 120.400 0.104 0.000 2.147 68 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 68 K C 2.290 178.993 176.600 0.171 0.000 1.049 68 K CA 1.137 57.507 56.287 0.139 0.000 0.936 68 K CB -0.337 32.210 32.500 0.078 0.000 0.722 68 K HN 0.277 nan 8.250 nan 0.000 0.446 69 A N 0.093 122.970 122.820 0.095 0.000 1.929 69 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 69 A C 2.200 179.855 177.584 0.118 0.000 1.176 69 A CA 1.403 53.520 52.037 0.133 0.000 0.628 69 A CB -0.549 18.539 19.000 0.147 0.000 0.816 69 A HN 0.133 nan 8.150 nan 0.000 0.444 70 V N 0.278 120.172 119.914 -0.034 0.000 2.343 70 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 70 V C 2.245 178.285 176.094 -0.091 0.000 1.051 70 V CA 2.235 64.408 62.300 -0.211 0.000 1.036 70 V CB -0.755 30.851 31.823 -0.361 0.000 0.654 70 V HN 0.622 nan 8.190 nan 0.000 0.451 71 E N -1.262 118.925 120.200 -0.020 0.000 2.482 71 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 71 E C 0.456 176.899 176.600 -0.261 0.000 1.047 71 E CA 0.454 56.799 56.400 -0.092 0.000 0.869 71 E CB 0.050 29.718 29.700 -0.053 0.000 0.836 71 E HN 0.742 nan 8.360 nan 0.000 0.520 72 H N -0.828 118.237 119.070 -0.007 0.000 2.676 72 H HA 0.198 4.754 4.556 -0.000 0.000 0.238 72 H C 0.824 176.157 175.328 0.007 0.000 1.276 72 H CA -0.145 55.904 56.048 0.001 0.000 0.983 72 H CB 0.210 29.975 29.762 0.006 0.000 2.000 72 H HN -0.011 nan 8.280 nan 0.000 0.584 73 L N -0.155 121.098 121.223 0.050 0.000 2.349 73 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 73 L C 1.196 178.095 176.870 0.048 0.000 1.130 73 L CA 1.286 56.155 54.840 0.049 0.000 0.791 73 L CB 0.133 42.182 42.059 -0.015 0.000 0.918 73 L HN 0.490 nan 8.230 nan 0.000 0.444 74 D N -1.158 119.267 120.400 0.042 0.000 2.367 74 D HA -0.032 4.608 4.640 -0.000 0.000 0.207 74 D C 0.152 176.481 176.300 0.048 0.000 1.034 74 D CA 0.565 54.585 54.000 0.034 0.000 0.861 74 D CB 0.549 41.358 40.800 0.016 0.000 0.943 74 D HN 0.178 nan 8.370 nan 0.000 0.515 75 D N 0.493 120.942 120.400 0.082 0.000 2.879 75 D HA 0.155 4.795 4.640 -0.000 0.000 0.351 75 D C 1.364 177.702 176.300 0.063 0.000 1.239 75 D CA -0.154 53.891 54.000 0.076 0.000 0.771 75 D CB 0.126 40.990 40.800 0.108 0.000 1.176 75 D HN -0.088 nan 8.370 nan 0.000 0.496 76 L N 0.622 121.872 121.223 0.045 0.000 2.005 76 L HA 0.019 4.358 4.340 -0.000 0.000 0.207 76 L C -0.571 176.285 176.870 -0.023 0.000 1.072 76 L CA 1.226 56.078 54.840 0.021 0.000 0.744 76 L CB -1.199 40.874 42.059 0.023 0.000 0.895 76 L HN 0.228 nan 8.230 nan 0.000 0.433 77 P HA -0.152 nan 4.420 nan 0.000 0.216 77 P C 1.530 178.802 177.300 -0.047 0.000 1.153 77 P CA 1.786 64.860 63.100 -0.044 0.000 0.858 77 P CB -0.215 31.464 31.700 -0.036 0.000 0.789 78 G N 0.076 108.853 108.800 -0.039 0.000 2.421 78 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 78 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 78 G C 1.687 176.526 174.900 -0.102 0.000 1.171 78 G CA 0.994 46.062 45.100 -0.055 0.000 0.775 78 G HN 0.338 nan 8.290 nan 0.000 0.543 79 A N 0.072 122.812 122.820 -0.133 0.000 1.969 79 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 79 A C 2.071 179.588 177.584 -0.113 0.000 1.169 79 A CA 0.924 52.839 52.037 -0.204 0.000 0.635 79 A CB -0.191 18.694 19.000 -0.191 0.000 0.810 79 A HN 0.356 nan 8.150 nan 0.000 0.445 80 L N -1.171 120.007 121.223 -0.076 0.000 2.857 80 L HA 0.165 4.505 4.340 -0.000 0.000 0.249 80 L C 2.025 178.866 176.870 -0.048 0.000 1.172 80 L CA 0.055 54.860 54.840 -0.057 0.000 0.980 80 L CB 0.139 42.157 42.059 -0.069 0.000 1.299 80 L HN 0.280 nan 8.230 nan 0.000 0.535 81 S N 0.914 116.582 115.700 -0.053 0.000 2.368 81 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 81 S C 1.842 176.424 174.600 -0.030 0.000 1.044 81 S CA 2.102 60.275 58.200 -0.046 0.000 1.062 81 S CB 0.065 63.237 63.200 -0.047 0.000 0.931 81 S HN 0.510 nan 8.310 nan 0.000 0.440 82 E N 0.165 120.354 120.200 -0.019 0.000 2.097 82 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 82 E C 2.055 178.672 176.600 0.029 0.000 1.000 82 E CA 1.397 57.797 56.400 -0.001 0.000 0.804 82 E CB -0.184 29.518 29.700 0.005 0.000 0.740 82 E HN 0.469 nan 8.360 nan 0.000 0.454 83 L N 0.319 121.574 121.223 0.054 0.000 2.156 83 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 83 L C 2.368 179.351 176.870 0.189 0.000 1.095 83 L CA 0.853 55.788 54.840 0.157 0.000 0.770 83 L CB -0.213 41.938 42.059 0.154 0.000 0.914 83 L HN 0.120 nan 8.230 nan 0.000 0.439 84 S N -0.688 115.038 115.700 0.045 0.000 2.383 84 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 84 S C 1.579 176.171 174.600 -0.013 0.000 1.026 84 S CA 1.166 59.351 58.200 -0.025 0.000 0.981 84 S CB -0.330 62.809 63.200 -0.101 0.000 0.818 84 S HN 0.441 nan 8.310 nan 0.000 0.472 85 D N 1.952 122.351 120.400 -0.003 0.000 2.087 85 D HA -0.135 4.505 4.640 -0.000 0.000 0.192 85 D C 1.912 178.238 176.300 0.044 0.000 0.993 85 D CA 1.210 55.211 54.000 0.002 0.000 0.828 85 D CB -0.510 40.276 40.800 -0.023 0.000 0.968 85 D HN 0.309 nan 8.370 nan 0.000 0.448 86 L N -0.014 121.227 121.223 0.030 0.000 1.994 86 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 86 L C 2.347 179.174 176.870 -0.072 0.000 1.071 86 L CA 2.066 56.888 54.840 -0.031 0.000 0.745 86 L CB -0.868 41.142 42.059 -0.081 0.000 0.892 86 L HN 0.118 nan 8.230 nan 0.000 0.431 87 H N -0.825 118.266 119.070 0.035 0.000 2.389 87 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 87 H C 2.040 177.378 175.328 0.017 0.000 1.081 87 H CA 1.494 57.582 56.048 0.068 0.000 1.345 87 H CB -0.177 29.705 29.762 0.200 0.000 1.393 87 H HN 0.547 nan 8.280 nan 0.000 0.520 88 A N -0.277 122.529 122.820 -0.023 0.000 1.862 88 A HA -0.097 4.223 4.320 -0.000 0.000 0.211 88 A C 2.049 179.588 177.584 -0.075 0.000 1.220 88 A CA 1.019 52.837 52.037 -0.365 0.000 0.616 88 A CB -0.528 18.058 19.000 -0.691 0.000 0.878 88 A HN 0.451 nan 8.150 nan 0.000 0.453 89 H N -0.605 118.422 119.070 -0.071 0.000 2.307 89 H HA -0.023 4.533 4.556 -0.000 0.000 0.303 89 H C 2.122 177.470 175.328 0.034 0.000 1.073 89 H CA 1.773 57.824 56.048 0.005 0.000 1.338 89 H CB 0.118 29.872 29.762 -0.013 0.000 1.389 89 H HN 0.313 nan 8.280 nan 0.000 0.503 90 K N 0.822 121.280 120.400 0.096 0.000 2.029 90 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 90 K C 2.432 179.046 176.600 0.023 0.000 1.042 90 K CA 0.572 56.887 56.287 0.047 0.000 0.949 90 K CB -0.139 32.383 32.500 0.037 0.000 0.740 90 K HN 0.232 nan 8.250 nan 0.000 0.442 91 L N 0.370 121.605 121.223 0.020 0.000 2.179 91 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 91 L C 0.636 177.598 176.870 0.153 0.000 1.096 91 L CA 0.474 55.344 54.840 0.050 0.000 0.779 91 L CB -0.187 41.851 42.059 -0.034 0.000 0.922 91 L HN 0.284 nan 8.230 nan 0.000 0.443 92 R N -0.449 120.162 120.500 0.186 0.000 3.532 92 R HA -0.120 4.220 4.340 -0.000 0.000 0.284 92 R C -0.402 176.131 176.300 0.390 0.000 1.140 92 R CA -0.058 56.220 56.100 0.296 0.000 0.768 92 R CB -2.458 27.949 30.300 0.177 0.000 1.252 92 R HN 0.119 nan 8.270 nan 0.000 0.454 93 V N 1.735 121.855 119.914 0.343 0.000 2.540 93 V HA -0.048 4.072 4.120 -0.000 0.000 0.297 93 V C 1.172 177.451 176.094 0.307 0.000 1.024 93 V CA 0.218 62.597 62.300 0.132 0.000 1.105 93 V CB 0.838 32.622 31.823 -0.065 0.000 0.938 93 V HN 0.133 nan 8.190 nan 0.000 0.482 94 D N 7.345 127.888 120.400 0.238 0.000 2.458 94 D HA 0.074 4.714 4.640 -0.000 0.000 0.243 94 D C -1.428 175.004 176.300 0.221 0.000 1.146 94 D CA -1.709 52.406 54.000 0.192 0.000 0.877 94 D CB 1.813 42.719 40.800 0.177 0.000 1.176 94 D HN 0.241 nan 8.370 nan 0.000 0.461 95 P HA -0.179 nan 4.420 nan 0.000 0.218 95 P C 1.542 178.981 177.300 0.232 0.000 1.146 95 P CA 1.157 64.445 63.100 0.313 0.000 0.813 95 P CB -0.020 31.783 31.700 0.171 0.000 0.778 96 V N -1.990 117.989 119.914 0.108 0.000 2.392 96 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 96 V C 1.643 177.726 176.094 -0.018 0.000 1.059 96 V CA 2.286 64.607 62.300 0.033 0.000 1.051 96 V CB -2.069 29.756 31.823 0.003 0.000 0.658 96 V HN 0.051 nan 8.190 nan 0.000 0.455 97 N N 0.390 119.063 118.700 -0.045 0.000 2.289 97 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 97 N C 1.500 176.856 175.510 -0.256 0.000 1.016 97 N CA 1.708 54.641 53.050 -0.196 0.000 0.872 97 N CB -0.450 37.873 38.487 -0.272 0.000 0.973 97 N HN 0.561 nan 8.380 nan 0.000 0.433 98 F N 1.354 121.244 119.950 -0.101 0.000 2.234 98 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 98 F C 2.016 177.755 175.800 -0.102 0.000 1.087 98 F CA 0.945 58.881 58.000 -0.107 0.000 1.340 98 F CB -0.036 38.900 39.000 -0.106 0.000 1.031 98 F HN -0.029 nan 8.300 nan 0.000 0.500 99 K N 0.128 120.560 120.400 0.053 0.000 2.155 99 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 99 K C 1.971 178.521 176.600 -0.084 0.000 1.052 99 K CA 1.016 57.297 56.287 -0.009 0.000 0.948 99 K CB -0.302 32.180 32.500 -0.030 0.000 0.728 99 K HN 0.305 nan 8.250 nan 0.000 0.448 100 L N 0.683 121.774 121.223 -0.220 0.000 2.056 100 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 100 L C 2.431 179.222 176.870 -0.132 0.000 1.078 100 L CA 0.545 55.135 54.840 -0.417 0.000 0.749 100 L CB -0.472 41.157 42.059 -0.717 0.000 0.901 100 L HN 0.146 nan 8.230 nan 0.000 0.433 101 L N -0.546 120.607 121.223 -0.117 0.000 2.093 101 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 101 L C 2.532 179.396 176.870 -0.009 0.000 1.085 101 L CA 1.652 56.448 54.840 -0.073 0.000 0.755 101 L CB -0.489 41.491 42.059 -0.132 0.000 0.904 101 L HN 0.054 nan 8.230 nan 0.000 0.435 102 S N -1.147 114.563 115.700 0.016 0.000 2.368 102 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 102 S C 1.934 176.591 174.600 0.094 0.000 1.030 102 S CA 1.440 59.671 58.200 0.051 0.000 0.999 102 S CB -0.658 62.572 63.200 0.051 0.000 0.844 102 S HN 0.778 nan 8.310 nan 0.000 0.459 103 H N 1.953 121.040 119.070 0.027 0.000 2.321 103 H HA 0.001 4.556 4.556 -0.000 0.000 0.300 103 H C 2.016 177.387 175.328 0.071 0.000 1.087 103 H CA 1.964 58.051 56.048 0.064 0.000 1.319 103 H CB -0.469 29.337 29.762 0.074 0.000 1.379 103 H HN 0.263 nan 8.280 nan 0.000 0.501 104 S N -0.038 115.633 115.700 -0.049 0.000 2.399 104 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 104 S C 2.254 176.787 174.600 -0.112 0.000 1.022 104 S CA 1.144 59.281 58.200 -0.106 0.000 0.983 104 S CB -0.311 62.900 63.200 0.019 0.000 0.803 104 S HN 0.353 nan 8.310 nan 0.000 0.480 105 L N 0.966 122.165 121.223 -0.040 0.000 2.072 105 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 105 L C 2.134 178.995 176.870 -0.014 0.000 1.079 105 L CA 0.933 55.784 54.840 0.019 0.000 0.752 105 L CB -0.248 41.865 42.059 0.090 0.000 0.906 105 L HN 0.284 nan 8.230 nan 0.000 0.436 106 L N -1.534 119.672 121.223 -0.028 0.000 2.083 106 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 106 L C 2.412 179.080 176.870 -0.336 0.000 1.083 106 L CA 0.815 55.621 54.840 -0.056 0.000 0.752 106 L CB -0.504 41.603 42.059 0.081 0.000 0.899 106 L HN 0.102 nan 8.230 nan 0.000 0.433 107 V N -0.577 119.126 119.914 -0.352 0.000 2.343 107 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 107 V C 2.536 178.414 176.094 -0.359 0.000 1.051 107 V CA 2.319 64.390 62.300 -0.382 0.000 1.036 107 V CB -0.761 30.837 31.823 -0.376 0.000 0.654 107 V HN 0.480 nan 8.190 nan 0.000 0.451 108 T N 0.634 115.028 114.554 -0.267 0.000 2.674 108 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 108 T C 1.887 176.415 174.700 -0.286 0.000 1.039 108 T CA 1.711 63.683 62.100 -0.213 0.000 1.150 108 T CB -0.325 68.482 68.868 -0.100 0.000 0.864 108 T HN 0.297 nan 8.240 nan 0.000 0.427 109 L N 0.958 122.005 121.223 -0.295 0.000 1.989 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 109 L C 3.145 179.728 176.870 -0.478 0.000 1.071 109 L CA 1.399 56.069 54.840 -0.284 0.000 0.749 109 L CB -0.918 41.135 42.059 -0.010 0.000 0.890 109 L HN 0.238 nan 8.230 nan 0.000 0.431 110 A N -0.604 121.615 122.820 -1.002 0.000 1.927 110 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 110 A C 2.556 179.833 177.584 -0.512 0.000 1.185 110 A CA 2.434 53.794 52.037 -1.128 0.000 0.639 110 A CB -0.930 17.307 19.000 -1.272 0.000 0.820 110 A HN 0.395 nan 8.150 nan 0.000 0.451 111 S N -1.782 113.628 115.700 -0.483 0.000 2.383 111 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 111 S C 1.867 176.152 174.600 -0.524 0.000 1.030 111 S CA 1.513 59.433 58.200 -0.466 0.000 1.002 111 S CB -0.467 62.414 63.200 -0.531 0.000 0.829 111 S HN 0.757 nan 8.310 nan 0.000 0.467 112 H N -0.582 118.279 119.070 -0.349 0.000 2.582 112 H HA 0.310 4.866 4.556 -0.000 0.000 0.269 112 H C 0.078 175.303 175.328 -0.172 0.000 0.962 112 H CA 0.519 56.386 56.048 -0.301 0.000 1.230 112 H CB 0.321 29.747 29.762 -0.559 0.000 1.445 112 H HN 0.325 nan 8.280 nan 0.000 0.528 113 L N 2.463 123.660 121.223 -0.043 0.000 2.637 113 L HA 0.238 4.578 4.340 -0.000 0.000 0.241 113 L C -1.859 175.049 176.870 0.064 0.000 1.398 113 L CA -1.439 53.425 54.840 0.041 0.000 0.895 113 L CB 1.428 43.555 42.059 0.114 0.000 1.183 113 L HN -0.094 nan 8.230 nan 0.000 0.497 114 P HA -0.102 nan 4.420 nan 0.000 0.216 114 P C 1.368 178.717 177.300 0.081 0.000 1.153 114 P CA 1.196 64.314 63.100 0.031 0.000 0.848 114 P CB 0.408 32.097 31.700 -0.018 0.000 0.787 115 S N 0.120 115.856 115.700 0.060 0.000 2.383 115 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 115 S C 1.540 176.186 174.600 0.076 0.000 1.026 115 S CA 1.335 59.570 58.200 0.058 0.000 0.981 115 S CB -0.817 62.406 63.200 0.038 0.000 0.818 115 S HN 0.299 nan 8.310 nan 0.000 0.472 116 D N 0.137 120.596 120.400 0.099 0.000 2.289 116 D HA 0.035 4.675 4.640 -0.000 0.000 0.207 116 D C 0.151 176.533 176.300 0.137 0.000 0.966 116 D CA 0.366 54.429 54.000 0.105 0.000 0.868 116 D CB -0.078 40.786 40.800 0.107 0.000 0.943 116 D HN 0.317 nan 8.370 nan 0.000 0.514 117 F N 3.312 123.277 119.950 0.025 0.000 2.661 117 F HA 0.053 4.580 4.527 -0.000 0.000 0.356 117 F C 0.819 176.652 175.800 0.054 0.000 1.244 117 F CA -0.368 57.651 58.000 0.032 0.000 1.290 117 F CB -0.305 38.691 39.000 -0.006 0.000 1.677 117 F HN -0.275 nan 8.300 nan 0.000 0.649 118 T N 1.336 115.847 114.554 -0.072 0.000 2.899 118 T HA 0.306 4.656 4.350 -0.000 0.000 0.284 118 T C -1.619 173.022 174.700 -0.099 0.000 1.004 118 T CA -1.932 60.145 62.100 -0.039 0.000 1.043 118 T CB 1.558 70.415 68.868 -0.020 0.000 1.013 118 T HN 0.095 nan 8.240 nan 0.000 0.518 119 P HA -0.156 nan 4.420 nan 0.000 0.216 119 P C 1.571 178.819 177.300 -0.087 0.000 1.154 119 P CA 1.834 64.911 63.100 -0.038 0.000 0.865 119 P CB -0.246 31.441 31.700 -0.022 0.000 0.789 120 A N -1.158 121.618 122.820 -0.073 0.000 1.929 120 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 120 A C 2.351 179.885 177.584 -0.082 0.000 1.176 120 A CA 1.408 53.405 52.037 -0.067 0.000 0.628 120 A CB -1.486 17.488 19.000 -0.045 0.000 0.816 120 A HN 0.034 nan 8.150 nan 0.000 0.444 121 V N -0.425 119.416 119.914 -0.121 0.000 2.358 121 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 121 V C 2.414 178.374 176.094 -0.223 0.000 1.047 121 V CA 2.252 64.460 62.300 -0.154 0.000 1.035 121 V CB -0.943 30.781 31.823 -0.165 0.000 0.658 121 V HN 0.860 nan 8.190 nan 0.000 0.452 122 H N 0.097 118.844 119.070 -0.538 0.000 2.319 122 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 122 H C 2.234 177.463 175.328 -0.165 0.000 1.092 122 H CA 1.514 57.228 56.048 -0.556 0.000 1.302 122 H CB 0.093 29.554 29.762 -0.501 0.000 1.373 122 H HN 0.425 nan 8.280 nan 0.000 0.497 123 A N 0.230 123.017 122.820 -0.055 0.000 1.902 123 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 123 A C 2.572 180.167 177.584 0.020 0.000 1.181 123 A CA 1.731 53.735 52.037 -0.054 0.000 0.623 123 A CB -0.634 18.314 19.000 -0.087 0.000 0.818 123 A HN 0.565 nan 8.150 nan 0.000 0.443 124 S N 0.268 115.976 115.700 0.013 0.000 2.368 124 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 124 S C 1.816 176.484 174.600 0.115 0.000 1.029 124 S CA 1.317 59.541 58.200 0.041 0.000 0.988 124 S CB -0.531 62.673 63.200 0.006 0.000 0.838 124 S HN 0.471 nan 8.310 nan 0.000 0.462 125 L N 1.378 122.681 121.223 0.133 0.000 2.046 125 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 125 L C 2.509 179.543 176.870 0.273 0.000 1.077 125 L CA 1.628 56.622 54.840 0.256 0.000 0.747 125 L CB -0.627 41.585 42.059 0.254 0.000 0.896 125 L HN 0.294 nan 8.230 nan 0.000 0.432 126 D N -0.122 120.412 120.400 0.224 0.000 2.097 126 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 126 D C 2.265 178.639 176.300 0.123 0.000 0.989 126 D CA 1.152 55.265 54.000 0.187 0.000 0.827 126 D CB 0.156 41.071 40.800 0.193 0.000 0.966 126 D HN -0.111 nan 8.370 nan 0.000 0.456 127 K N -0.209 120.261 120.400 0.116 0.000 2.032 127 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 127 K C 2.104 178.773 176.600 0.115 0.000 1.048 127 K CA 0.796 57.136 56.287 0.089 0.000 0.927 127 K CB -0.894 31.652 32.500 0.077 0.000 0.712 127 K HN 0.264 nan 8.250 nan 0.000 0.441 128 F N 1.829 121.778 119.950 -0.001 0.000 2.026 128 F HA -0.201 4.326 4.527 -0.000 0.000 0.296 128 F C 2.043 177.825 175.800 -0.030 0.000 1.133 128 F CA 1.524 59.509 58.000 -0.025 0.000 1.188 128 F CB -0.768 38.212 39.000 -0.034 0.000 0.968 128 F HN -0.060 nan 8.300 nan 0.000 0.476 129 L N 0.239 121.274 121.223 -0.313 0.000 2.081 129 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 129 L C 2.780 179.505 176.870 -0.241 0.000 1.080 129 L CA 1.291 55.892 54.840 -0.399 0.000 0.754 129 L CB -1.361 40.614 42.059 -0.140 0.000 0.893 129 L HN 0.345 nan 8.230 nan 0.000 0.433 130 A N 0.170 122.921 122.820 -0.114 0.000 1.969 130 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 130 A C 1.999 179.514 177.584 -0.115 0.000 1.169 130 A CA 2.034 54.023 52.037 -0.080 0.000 0.635 130 A CB -0.700 18.285 19.000 -0.025 0.000 0.810 130 A HN 0.510 nan 8.150 nan 0.000 0.445 131 N N -0.365 118.262 118.700 -0.121 0.000 2.106 131 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 131 N C 1.557 176.962 175.510 -0.175 0.000 1.029 131 N CA 1.321 54.307 53.050 -0.108 0.000 0.848 131 N CB -0.193 38.272 38.487 -0.036 0.000 1.007 131 N HN 0.222 nan 8.380 nan 0.000 0.423 132 V N 0.583 120.331 119.914 -0.277 0.000 2.287 132 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 132 V C 2.106 178.020 176.094 -0.300 0.000 1.053 132 V CA 1.714 63.827 62.300 -0.312 0.000 1.027 132 V CB -0.629 30.900 31.823 -0.490 0.000 0.646 132 V HN 0.306 nan 8.190 nan 0.000 0.447 133 S N -0.459 115.067 115.700 -0.290 0.000 2.382 133 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 133 S C 2.053 176.389 174.600 -0.440 0.000 1.027 133 S CA 1.871 59.831 58.200 -0.399 0.000 0.991 133 S CB -0.454 62.631 63.200 -0.192 0.000 0.823 133 S HN 0.700 nan 8.310 nan 0.000 0.469 134 T N 2.124 116.520 114.554 -0.263 0.000 2.746 134 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 134 T C 1.942 176.513 174.700 -0.214 0.000 1.039 134 T CA 1.240 63.222 62.100 -0.197 0.000 1.142 134 T CB -0.403 68.393 68.868 -0.120 0.000 0.866 134 T HN 0.203 nan 8.240 nan 0.000 0.444 135 V N 1.573 121.356 119.914 -0.218 0.000 2.307 135 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 135 V C 2.447 178.392 176.094 -0.248 0.000 1.045 135 V CA 1.423 63.609 62.300 -0.190 0.000 1.024 135 V CB -0.672 31.060 31.823 -0.152 0.000 0.651 135 V HN 0.453 nan 8.190 nan 0.000 0.449 136 L N 0.692 121.694 121.223 -0.368 0.000 2.275 136 L HA -0.088 4.251 4.340 -0.000 0.000 0.215 136 L C 2.103 178.667 176.870 -0.509 0.000 1.119 136 L CA 1.768 56.344 54.840 -0.439 0.000 0.790 136 L CB -0.839 40.861 42.059 -0.597 0.000 0.919 136 L HN 0.564 nan 8.230 nan 0.000 0.443 137 T N -5.085 109.147 114.554 -0.537 0.000 3.176 137 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 137 T C 1.539 176.086 174.700 -0.256 0.000 1.021 137 T CA 0.307 62.150 62.100 -0.427 0.000 0.905 137 T CB 0.172 68.922 68.868 -0.198 0.000 1.057 137 T HN 0.288 nan 8.240 nan 0.000 0.558 138 S N 1.743 117.305 115.700 -0.230 0.000 2.470 138 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 138 S C 0.952 175.497 174.600 -0.091 0.000 1.006 138 S CA -0.226 57.904 58.200 -0.116 0.000 0.934 138 S CB -0.451 62.687 63.200 -0.104 0.000 0.778 138 S HN 0.638 nan 8.310 nan 0.000 0.517 139 K N 0.731 121.030 120.400 -0.169 0.000 2.655 139 K HA 0.300 4.620 4.320 -0.000 0.000 0.213 139 K C -0.957 175.609 176.600 -0.057 0.000 1.126 139 K CA -0.431 55.809 56.287 -0.080 0.000 1.076 139 K CB 0.059 32.517 32.500 -0.069 0.000 1.644 139 K HN 0.159 nan 8.250 nan 0.000 0.523 140 Y N 1.493 121.837 120.300 0.074 0.000 2.529 140 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 140 Y C 1.404 177.366 175.900 0.103 0.000 1.177 140 Y CA -0.194 57.952 58.100 0.077 0.000 1.305 140 Y CB -0.236 38.244 38.460 0.033 0.000 1.047 140 Y HN 0.466 nan 8.280 nan 0.000 0.522 141 R N 0.000 120.664 120.500 0.273 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.257 56.100 0.261 0.000 0.921 141 R CB 0.000 30.482 30.300 0.303 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535