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 2wu5_1_K DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL VW 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 R N 1.939 122.441 120.500 0.003 0.000 2.441 9 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 9 R C -1.935 174.368 176.300 0.004 0.000 1.070 9 R CA -1.205 54.897 56.100 0.003 0.000 1.047 9 R CB 0.433 30.735 30.300 0.003 0.000 1.016 9 R HN 0.418 nan 8.270 nan 0.000 0.477 10 P HA 0.200 nan 4.420 nan 0.000 0.284 10 P C -1.058 176.246 177.300 0.006 0.000 1.258 10 P CA -0.544 62.560 63.100 0.006 0.000 0.824 10 P CB 1.344 33.048 31.700 0.005 0.000 1.038 11 V N -0.466 119.453 119.914 0.008 0.000 2.876 11 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 11 V C -0.631 175.470 176.094 0.011 0.000 1.085 11 V CA -1.033 61.272 62.300 0.009 0.000 0.945 11 V CB 1.897 33.727 31.823 0.011 0.000 1.017 11 V HN 0.548 nan 8.190 nan 0.000 0.428 12 N N 3.960 122.666 118.700 0.009 0.000 2.448 12 N HA 0.352 5.092 4.740 -0.000 0.000 0.250 12 N C -0.531 174.989 175.510 0.018 0.000 1.136 12 N CA -0.148 52.908 53.050 0.010 0.000 0.953 12 N CB 0.720 39.209 38.487 0.003 0.000 1.251 12 N HN 0.779 nan 8.380 nan 0.000 0.502 13 L N 2.647 123.886 121.223 0.026 0.000 3.393 13 L HA 0.333 4.673 4.340 -0.000 0.000 0.319 13 L C -0.497 176.404 176.870 0.052 0.000 1.309 13 L CA -0.227 54.638 54.840 0.041 0.000 0.962 13 L CB 0.135 42.218 42.059 0.040 0.000 1.391 13 L HN 0.411 nan 8.230 nan 0.000 0.607 14 D N 0.673 121.099 120.400 0.044 0.000 2.383 14 D HA 0.074 4.714 4.640 -0.000 0.000 0.245 14 D C 1.430 177.776 176.300 0.078 0.000 1.263 14 D CA 0.149 54.179 54.000 0.050 0.000 0.936 14 D CB 0.650 41.471 40.800 0.035 0.000 1.053 14 D HN 0.279 nan 8.370 nan 0.000 0.507 15 L N 2.717 124.006 121.223 0.111 0.000 2.187 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 15 L C 2.172 179.168 176.870 0.210 0.000 1.100 15 L CA 0.978 55.940 54.840 0.203 0.000 0.765 15 L CB -0.230 41.933 42.059 0.173 0.000 0.904 15 L HN 0.431 nan 8.230 nan 0.000 0.437 16 Q N -0.635 119.238 119.800 0.121 0.000 2.436 16 Q HA -0.104 4.235 4.340 -0.000 0.000 0.209 16 Q C 1.760 177.804 176.000 0.074 0.000 0.965 16 Q CA 1.568 57.431 55.803 0.100 0.000 0.910 16 Q CB 0.034 28.811 28.738 0.064 0.000 0.980 16 Q HN 0.604 nan 8.270 nan 0.000 0.491 17 T N -2.668 111.918 114.554 0.053 0.000 3.145 17 T HA 0.334 4.684 4.350 -0.000 0.000 0.255 17 T C 0.444 175.126 174.700 -0.030 0.000 1.039 17 T CA -0.183 61.925 62.100 0.014 0.000 0.928 17 T CB 0.065 68.937 68.868 0.008 0.000 1.029 17 T HN -0.038 nan 8.240 nan 0.000 0.554 18 I N 1.900 122.438 120.570 -0.054 0.000 2.433 18 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 18 I C -0.007 175.872 176.117 -0.396 0.000 1.001 18 I CA -1.355 59.791 61.300 -0.256 0.000 1.119 18 I CB 1.788 39.554 38.000 -0.390 0.000 1.289 18 I HN -0.108 nan 8.210 nan 0.000 0.438 19 R N 4.666 124.945 120.500 -0.367 0.000 2.491 19 R HA 0.377 4.717 4.340 -0.000 0.000 0.283 19 R C -1.346 174.652 176.300 -0.504 0.000 1.072 19 R CA 0.065 56.005 56.100 -0.266 0.000 1.048 19 R CB 0.304 30.525 30.300 -0.131 0.000 0.983 19 R HN 0.321 nan 8.270 nan 0.000 0.450 20 F N 2.990 122.975 119.950 0.057 0.000 2.536 20 F HA 0.355 4.882 4.527 -0.000 0.000 0.322 20 F C -1.550 174.311 175.800 0.102 0.000 1.144 20 F CA -2.274 55.770 58.000 0.073 0.000 0.924 20 F CB 1.391 40.430 39.000 0.066 0.000 1.181 20 F HN 0.341 nan 8.300 nan 0.000 0.438 21 P HA 0.237 nan 4.420 nan 0.000 0.273 21 P C 1.294 178.743 177.300 0.248 0.000 1.250 21 P CA -0.423 62.847 63.100 0.283 0.000 0.793 21 P CB 1.037 32.990 31.700 0.423 0.000 1.011 22 I N 0.135 120.814 120.570 0.183 0.000 2.454 22 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 22 I C 1.714 177.937 176.117 0.176 0.000 1.156 22 I CA 1.972 63.384 61.300 0.186 0.000 1.433 22 I CB -0.222 37.859 38.000 0.135 0.000 1.082 22 I HN 0.479 nan 8.210 nan 0.000 0.432 23 T N -1.151 113.489 114.554 0.143 0.000 2.821 23 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 23 T C 1.926 176.717 174.700 0.151 0.000 1.046 23 T CA 0.917 63.088 62.100 0.117 0.000 1.139 23 T CB -0.579 68.386 68.868 0.162 0.000 0.871 23 T HN 0.374 nan 8.240 nan 0.000 0.454 24 A N 1.797 124.738 122.820 0.201 0.000 1.897 24 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 24 A C 2.405 180.063 177.584 0.124 0.000 1.181 24 A CA 1.080 53.225 52.037 0.180 0.000 0.620 24 A CB -0.612 18.564 19.000 0.292 0.000 0.821 24 A HN 0.467 nan 8.150 nan 0.000 0.443 25 I N 0.211 120.876 120.570 0.158 0.000 2.179 25 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 25 I C 2.943 179.195 176.117 0.224 0.000 1.088 25 I CA 1.520 62.901 61.300 0.136 0.000 1.357 25 I CB -1.659 36.439 38.000 0.165 0.000 1.051 25 I HN 0.358 nan 8.210 nan 0.000 0.409 26 A N 0.001 123.029 122.820 0.347 0.000 1.940 26 A HA -0.227 4.092 4.320 -0.000 0.000 0.219 26 A C 2.641 180.432 177.584 0.345 0.000 1.176 26 A CA 2.246 54.559 52.037 0.461 0.000 0.631 26 A CB -0.771 18.374 19.000 0.241 0.000 0.814 26 A HN 0.433 nan 8.150 nan 0.000 0.446 27 S N -0.753 115.073 115.700 0.209 0.000 2.345 27 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 27 S C 1.888 176.610 174.600 0.204 0.000 1.031 27 S CA 1.355 59.668 58.200 0.188 0.000 0.996 27 S CB -0.391 62.886 63.200 0.127 0.000 0.882 27 S HN 0.488 nan 8.310 nan 0.000 0.445 28 I N 1.704 122.347 120.570 0.122 0.000 2.361 28 I HA -0.026 4.143 4.170 -0.000 0.000 0.251 28 I C 1.855 178.017 176.117 0.075 0.000 1.133 28 I CA 1.218 62.555 61.300 0.061 0.000 1.413 28 I CB -0.352 37.624 38.000 -0.040 0.000 1.073 28 I HN 0.350 nan 8.210 nan 0.000 0.424 29 L N -0.584 120.706 121.223 0.111 0.000 2.109 29 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 29 L C 2.621 179.603 176.870 0.186 0.000 1.086 29 L CA 1.369 56.220 54.840 0.018 0.000 0.760 29 L CB -0.958 41.000 42.059 -0.170 0.000 0.910 29 L HN 0.412 nan 8.230 nan 0.000 0.437 30 H N 0.815 120.096 119.070 0.352 0.000 2.387 30 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 30 H C 2.421 177.906 175.328 0.262 0.000 1.090 30 H CA 1.807 58.082 56.048 0.379 0.000 1.332 30 H CB 0.280 30.182 29.762 0.234 0.000 1.386 30 H HN 0.239 nan 8.280 nan 0.000 0.516 31 R N 0.388 120.988 120.500 0.167 0.000 2.075 31 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 31 R C 2.366 178.677 176.300 0.019 0.000 1.126 31 R CA 1.442 57.584 56.100 0.069 0.000 0.963 31 R CB -0.261 30.084 30.300 0.077 0.000 0.858 31 R HN 0.114 nan 8.270 nan 0.000 0.435 32 V N 1.283 121.207 119.914 0.017 0.000 2.295 32 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 32 V C 2.472 178.546 176.094 -0.033 0.000 1.049 32 V CA 2.134 64.421 62.300 -0.021 0.000 1.024 32 V CB -0.471 31.323 31.823 -0.049 0.000 0.648 32 V HN 0.661 nan 8.190 nan 0.000 0.447 33 S N 0.730 116.424 115.700 -0.010 0.000 2.419 33 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 33 S C 2.038 176.592 174.600 -0.076 0.000 1.016 33 S CA 1.437 59.636 58.200 -0.002 0.000 0.974 33 S CB -0.810 62.484 63.200 0.156 0.000 0.786 33 S HN 0.559 nan 8.310 nan 0.000 0.492 34 G N 1.302 110.051 108.800 -0.085 0.000 2.394 34 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 34 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 34 G C 1.423 176.233 174.900 -0.151 0.000 1.165 34 G CA 0.846 45.767 45.100 -0.300 0.000 0.784 34 G HN 0.476 nan 8.290 nan 0.000 0.535 35 V N 1.293 121.171 119.914 -0.061 0.000 2.358 35 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 35 V C 2.783 178.909 176.094 0.054 0.000 1.047 35 V CA 1.405 63.710 62.300 0.009 0.000 1.035 35 V CB -0.393 31.431 31.823 0.001 0.000 0.658 35 V HN 0.378 nan 8.190 nan 0.000 0.452 36 I N 0.179 120.739 120.570 -0.017 0.000 2.226 36 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 36 I C 2.496 178.578 176.117 -0.058 0.000 1.100 36 I CA 1.879 63.154 61.300 -0.040 0.000 1.374 36 I CB -0.717 37.237 38.000 -0.076 0.000 1.057 36 I HN 0.318 nan 8.210 nan 0.000 0.413 37 T N 1.042 115.544 114.554 -0.086 0.000 2.881 37 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 37 T C 1.617 176.288 174.700 -0.048 0.000 1.068 37 T CA 1.174 63.210 62.100 -0.106 0.000 1.131 37 T CB -0.395 68.353 68.868 -0.199 0.000 0.871 37 T HN 0.317 nan 8.240 nan 0.000 0.479 38 F N 2.096 121.964 119.950 -0.137 0.000 2.102 38 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 38 F C 2.093 177.849 175.800 -0.073 0.000 1.105 38 F CA 0.813 58.754 58.000 -0.098 0.000 1.239 38 F CB -0.663 38.284 39.000 -0.088 0.000 0.991 38 F HN -0.056 nan 8.300 nan 0.000 0.474 39 V N 0.646 120.373 119.914 -0.311 0.000 2.453 39 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 39 V C 2.783 178.720 176.094 -0.262 0.000 1.048 39 V CA 1.477 63.547 62.300 -0.383 0.000 1.049 39 V CB -1.527 30.190 31.823 -0.177 0.000 0.672 39 V HN 0.492 nan 8.190 nan 0.000 0.457 40 A N 0.002 122.719 122.820 -0.173 0.000 1.933 40 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 40 A C 2.394 179.911 177.584 -0.112 0.000 1.175 40 A CA 1.919 53.880 52.037 -0.127 0.000 0.628 40 A CB -0.618 18.317 19.000 -0.108 0.000 0.814 40 A HN 0.336 nan 8.150 nan 0.000 0.444 41 V N -0.042 119.793 119.914 -0.131 0.000 2.287 41 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 41 V C 2.820 178.862 176.094 -0.085 0.000 1.053 41 V CA 2.061 64.305 62.300 -0.094 0.000 1.027 41 V CB -1.466 30.305 31.823 -0.086 0.000 0.646 41 V HN 0.612 nan 8.190 nan 0.000 0.447 42 G N -0.262 108.448 108.800 -0.150 0.000 2.418 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 42 G C 1.564 176.458 174.900 -0.009 0.000 1.158 42 G CA 1.049 46.087 45.100 -0.103 0.000 0.771 42 G HN 0.499 nan 8.290 nan 0.000 0.545 43 I N 0.290 120.839 120.570 -0.034 0.000 2.252 43 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 43 I C 2.669 178.873 176.117 0.145 0.000 1.102 43 I CA 0.600 61.930 61.300 0.050 0.000 1.385 43 I CB -0.196 37.788 38.000 -0.025 0.000 1.064 43 I HN 0.130 nan 8.210 nan 0.000 0.414 44 L N 0.149 121.404 121.223 0.053 0.000 2.093 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 44 L C 2.522 179.422 176.870 0.049 0.000 1.085 44 L CA 1.206 56.071 54.840 0.042 0.000 0.755 44 L CB -0.400 41.660 42.059 0.001 0.000 0.904 44 L HN 0.286 nan 8.230 nan 0.000 0.435 45 L N -1.555 119.701 121.223 0.055 0.000 2.056 45 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 45 L C 2.441 179.361 176.870 0.083 0.000 1.078 45 L CA 1.340 56.209 54.840 0.049 0.000 0.749 45 L CB -0.505 41.577 42.059 0.038 0.000 0.901 45 L HN 0.428 nan 8.230 nan 0.000 0.433 46 W N 0.665 121.938 121.300 -0.045 0.000 2.363 46 W HA -0.258 4.402 4.660 -0.000 0.000 0.296 46 W C 2.225 178.724 176.519 -0.032 0.000 1.212 46 W CA 1.405 58.727 57.345 -0.038 0.000 1.260 46 W CB -0.143 29.291 29.460 -0.045 0.000 1.131 46 W HN 0.037 nan 8.180 nan 0.000 0.530 47 L N 0.518 121.701 121.223 -0.067 0.000 2.027 47 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 47 L C 2.433 179.149 176.870 -0.257 0.000 1.074 47 L CA 1.966 56.626 54.840 -0.299 0.000 0.745 47 L CB -1.371 40.660 42.059 -0.047 0.000 0.898 47 L HN 0.162 nan 8.230 nan 0.000 0.433 48 L N -0.195 120.955 121.223 -0.121 0.000 2.012 48 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 48 L C 2.338 179.146 176.870 -0.103 0.000 1.073 48 L CA 2.176 56.967 54.840 -0.082 0.000 0.748 48 L CB -1.427 40.612 42.059 -0.032 0.000 0.891 48 L HN 0.308 nan 8.230 nan 0.000 0.431 49 G N -2.097 106.628 108.800 -0.126 0.000 2.442 49 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 49 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 49 G C 1.476 176.276 174.900 -0.166 0.000 1.141 49 G CA 1.239 46.267 45.100 -0.119 0.000 0.763 49 G HN 0.438 nan 8.290 nan 0.000 0.554 50 T N 1.157 115.532 114.554 -0.298 0.000 2.821 50 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 50 T C 2.767 177.367 174.700 -0.167 0.000 1.046 50 T CA 1.726 63.646 62.100 -0.301 0.000 1.139 50 T CB -0.278 68.272 68.868 -0.531 0.000 0.871 50 T HN 0.519 nan 8.240 nan 0.000 0.454 51 S N 0.522 116.140 115.700 -0.137 0.000 2.607 51 S HA 0.182 4.652 4.470 -0.000 0.000 0.224 51 S C 1.548 176.203 174.600 0.092 0.000 0.969 51 S CA 0.352 58.548 58.200 -0.007 0.000 0.927 51 S CB -0.356 62.835 63.200 -0.014 0.000 0.772 51 S HN 0.428 nan 8.310 nan 0.000 0.533 52 L N 1.135 122.367 121.223 0.014 0.000 2.781 52 L HA 0.206 4.546 4.340 -0.000 0.000 0.245 52 L C 2.359 179.227 176.870 -0.003 0.000 1.118 52 L CA 0.585 55.435 54.840 0.016 0.000 0.918 52 L CB 0.039 42.099 42.059 0.000 0.000 1.246 52 L HN 0.429 nan 8.230 nan 0.000 0.526 53 S N -0.402 115.288 115.700 -0.016 0.000 2.383 53 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 53 S C 0.858 175.453 174.600 -0.008 0.000 1.026 53 S CA 0.567 58.756 58.200 -0.019 0.000 0.981 53 S CB -0.120 63.060 63.200 -0.033 0.000 0.818 53 S HN 0.436 nan 8.310 nan 0.000 0.472 54 S N -0.798 114.904 115.700 0.004 0.000 2.615 54 S HA 0.508 4.978 4.470 -0.000 0.000 0.268 54 S C -3.044 171.574 174.600 0.029 0.000 1.146 54 S CA -1.079 57.125 58.200 0.007 0.000 0.818 54 S CB 0.907 64.109 63.200 0.003 0.000 1.111 54 S HN -0.020 nan 8.310 nan 0.000 0.465 55 P HA -0.021 nan 4.420 nan 0.000 0.218 55 P C 1.248 178.596 177.300 0.079 0.000 1.148 55 P CA 1.225 64.343 63.100 0.030 0.000 0.822 55 P CB 0.119 31.819 31.700 0.001 0.000 0.784 56 E N -0.467 119.762 120.200 0.049 0.000 2.107 56 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 56 E C 2.180 178.804 176.600 0.040 0.000 0.982 56 E CA 1.140 57.565 56.400 0.042 0.000 0.809 56 E CB -0.800 28.911 29.700 0.020 0.000 0.756 56 E HN 0.147 nan 8.360 nan 0.000 0.459 57 G N 0.383 109.203 108.800 0.032 0.000 2.432 57 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 57 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 57 G C 1.321 176.227 174.900 0.009 0.000 1.135 57 G CA 0.572 45.669 45.100 -0.004 0.000 0.767 57 G HN 0.349 nan 8.290 nan 0.000 0.550 58 F N 1.410 121.322 119.950 -0.063 0.000 2.084 58 F HA 0.025 4.552 4.527 -0.000 0.000 0.296 58 F C 2.679 178.451 175.800 -0.047 0.000 1.111 58 F CA 1.921 59.886 58.000 -0.058 0.000 1.224 58 F CB -0.104 38.870 39.000 -0.043 0.000 0.991 58 F HN 0.218 nan 8.300 nan 0.000 0.471 59 E N -0.188 120.080 120.200 0.112 0.000 2.085 59 E HA -0.335 4.015 4.350 -0.000 0.000 0.194 59 E C 2.185 178.727 176.600 -0.098 0.000 0.994 59 E CA 1.492 57.895 56.400 0.005 0.000 0.801 59 E CB -0.391 29.355 29.700 0.076 0.000 0.743 59 E HN 0.606 nan 8.360 nan 0.000 0.453 60 Q N 0.515 120.269 119.800 -0.077 0.000 2.084 60 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 60 Q C 2.110 178.023 176.000 -0.145 0.000 0.978 60 Q CA 1.478 57.230 55.803 -0.087 0.000 0.844 60 Q CB -0.107 28.590 28.738 -0.069 0.000 0.898 60 Q HN 0.239 nan 8.270 nan 0.000 0.426 61 A N -0.002 122.682 122.820 -0.227 0.000 1.930 61 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 61 A C 2.221 179.634 177.584 -0.286 0.000 1.175 61 A CA 1.615 53.485 52.037 -0.278 0.000 0.627 61 A CB -0.492 18.305 19.000 -0.339 0.000 0.815 61 A HN 0.441 nan 8.150 nan 0.000 0.443 62 S N 0.121 115.594 115.700 -0.379 0.000 2.368 62 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 62 S C 2.307 176.813 174.600 -0.156 0.000 1.029 62 S CA 1.120 59.136 58.200 -0.307 0.000 0.988 62 S CB -0.468 62.533 63.200 -0.331 0.000 0.838 62 S HN 0.790 nan 8.310 nan 0.000 0.462 63 A N 1.639 124.388 122.820 -0.118 0.000 1.902 63 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 63 A C 2.072 179.631 177.584 -0.041 0.000 1.181 63 A CA 1.175 53.175 52.037 -0.061 0.000 0.623 63 A CB -0.744 18.232 19.000 -0.040 0.000 0.818 63 A HN 0.479 nan 8.150 nan 0.000 0.443 64 I N -0.673 119.870 120.570 -0.045 0.000 2.286 64 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 64 I C 2.286 178.396 176.117 -0.013 0.000 1.115 64 I CA 1.103 62.401 61.300 -0.003 0.000 1.392 64 I CB -0.295 37.714 38.000 0.015 0.000 1.065 64 I HN 0.273 nan 8.210 nan 0.000 0.418 65 M N 0.245 119.813 119.600 -0.054 0.000 2.557 65 M HA -0.029 4.451 4.480 -0.000 0.000 0.259 65 M C 2.221 178.489 176.300 -0.053 0.000 1.086 65 M CA 1.024 56.291 55.300 -0.055 0.000 1.096 65 M CB -1.425 31.126 32.600 -0.081 0.000 1.424 65 M HN 0.274 nan 8.290 nan 0.000 0.488 66 G N -0.518 108.253 108.800 -0.048 0.000 2.421 66 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 66 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 66 G C 0.831 175.718 174.900 -0.022 0.000 1.143 66 G CA 0.278 45.349 45.100 -0.048 0.000 0.784 66 G HN 0.490 nan 8.290 nan 0.000 0.541 67 S N -0.116 115.592 115.700 0.014 0.000 2.563 67 S HA 0.025 4.495 4.470 -0.000 0.000 0.294 67 S C 1.124 175.776 174.600 0.088 0.000 1.279 67 S CA -0.455 57.786 58.200 0.068 0.000 1.069 67 S CB 0.126 63.381 63.200 0.091 0.000 0.828 67 S HN 0.320 nan 8.310 nan 0.000 0.497 68 F N 6.645 126.596 119.950 0.002 0.000 2.134 68 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 68 F C 1.389 177.256 175.800 0.112 0.000 1.097 68 F CA 1.504 59.503 58.000 -0.001 0.000 1.264 68 F CB -0.634 38.357 39.000 -0.015 0.000 1.001 68 F HN 0.771 nan 8.300 nan 0.000 0.479 69 F N 0.493 120.251 119.950 -0.321 0.000 2.216 69 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 69 F C 1.993 177.691 175.800 -0.171 0.000 1.085 69 F CA 1.550 59.330 58.000 -0.367 0.000 1.326 69 F CB -0.739 38.176 39.000 -0.142 0.000 1.027 69 F HN -0.119 nan 8.300 nan 0.000 0.497 70 V N 0.140 119.970 119.914 -0.141 0.000 2.591 70 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 70 V C 2.299 178.310 176.094 -0.138 0.000 1.053 70 V CA 1.683 63.887 62.300 -0.160 0.000 1.068 70 V CB -0.570 31.237 31.823 -0.028 0.000 0.689 70 V HN 0.217 nan 8.190 nan 0.000 0.462 71 K N -0.351 119.981 120.400 -0.113 0.000 2.026 71 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 71 K C 2.073 178.662 176.600 -0.019 0.000 1.048 71 K CA 1.973 58.224 56.287 -0.060 0.000 0.929 71 K CB -0.357 32.109 32.500 -0.057 0.000 0.713 71 K HN 0.448 nan 8.250 nan 0.000 0.439 72 F N 1.846 121.628 119.950 -0.280 0.000 2.075 72 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 72 F C 1.906 177.688 175.800 -0.030 0.000 1.113 72 F CA 1.385 59.282 58.000 -0.171 0.000 1.218 72 F CB -0.194 38.573 39.000 -0.389 0.000 0.984 72 F HN -0.102 nan 8.300 nan 0.000 0.472 73 I N -0.211 120.264 120.570 -0.159 0.000 2.163 73 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 73 I C 2.442 178.442 176.117 -0.195 0.000 1.085 73 I CA 1.718 62.873 61.300 -0.241 0.000 1.347 73 I CB -0.475 37.342 38.000 -0.304 0.000 1.044 73 I HN 0.316 nan 8.210 nan 0.000 0.408 74 M N 0.255 119.784 119.600 -0.117 0.000 2.159 74 M HA -0.256 4.224 4.480 -0.000 0.000 0.263 74 M C 1.995 178.268 176.300 -0.044 0.000 1.063 74 M CA 1.822 57.083 55.300 -0.066 0.000 1.110 74 M CB -0.786 31.800 32.600 -0.022 0.000 1.374 74 M HN 0.395 nan 8.290 nan 0.000 0.411 75 W N 0.218 121.395 121.300 -0.204 0.000 2.358 75 W HA 0.021 4.681 4.660 -0.000 0.000 0.303 75 W C 1.958 178.331 176.519 -0.243 0.000 1.208 75 W CA 2.179 59.412 57.345 -0.188 0.000 1.274 75 W CB -0.979 28.373 29.460 -0.180 0.000 1.138 75 W HN 0.264 nan 8.180 nan 0.000 0.515 76 G N 1.037 109.549 108.800 -0.480 0.000 2.421 76 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 76 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 76 G C 1.556 176.166 174.900 -0.484 0.000 1.171 76 G CA 1.500 46.184 45.100 -0.693 0.000 0.775 76 G HN 0.366 nan 8.290 nan 0.000 0.543 77 I N 0.400 120.783 120.570 -0.311 0.000 2.163 77 I HA -0.172 3.997 4.170 -0.000 0.000 0.243 77 I C 2.721 178.712 176.117 -0.210 0.000 1.085 77 I CA 0.888 62.058 61.300 -0.216 0.000 1.347 77 I CB -0.223 37.689 38.000 -0.146 0.000 1.044 77 I HN 0.136 nan 8.210 nan 0.000 0.408 78 L N -0.190 120.899 121.223 -0.224 0.000 2.141 78 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 78 L C 2.563 179.296 176.870 -0.229 0.000 1.094 78 L CA 1.280 56.014 54.840 -0.176 0.000 0.763 78 L CB -0.789 41.199 42.059 -0.118 0.000 0.908 78 L HN 0.263 nan 8.230 nan 0.000 0.437 79 T N -0.157 114.136 114.554 -0.436 0.000 2.770 79 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 79 T C 2.049 176.617 174.700 -0.221 0.000 1.039 79 T CA 1.245 63.084 62.100 -0.436 0.000 1.142 79 T CB -0.163 68.184 68.868 -0.868 0.000 0.868 79 T HN 0.421 nan 8.240 nan 0.000 0.435 80 A N 1.288 123.964 122.820 -0.239 0.000 1.902 80 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 80 A C 2.236 179.824 177.584 0.008 0.000 1.181 80 A CA 1.287 53.257 52.037 -0.113 0.000 0.623 80 A CB -0.788 18.121 19.000 -0.152 0.000 0.818 80 A HN 0.401 nan 8.150 nan 0.000 0.443 81 L N -0.281 120.920 121.223 -0.037 0.000 2.027 81 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 81 L C 2.679 179.595 176.870 0.078 0.000 1.074 81 L CA 2.167 57.016 54.840 0.014 0.000 0.745 81 L CB -0.859 41.183 42.059 -0.028 0.000 0.898 81 L HN 0.335 nan 8.230 nan 0.000 0.433 82 A N -1.291 121.553 122.820 0.039 0.000 1.908 82 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 82 A C 2.337 179.988 177.584 0.112 0.000 1.181 82 A CA 2.042 54.113 52.037 0.056 0.000 0.627 82 A CB -1.291 17.722 19.000 0.022 0.000 0.818 82 A HN 0.649 nan 8.150 nan 0.000 0.445 83 Y N -0.530 119.791 120.300 0.034 0.000 2.145 83 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 83 Y C 2.420 178.410 175.900 0.150 0.000 1.145 83 Y CA 2.447 60.599 58.100 0.086 0.000 1.148 83 Y CB -0.537 37.965 38.460 0.069 0.000 0.981 83 Y HN 0.587 nan 8.280 nan 0.000 0.507 84 H N -0.829 118.379 119.070 0.230 0.000 2.387 84 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 84 H C 2.046 177.455 175.328 0.134 0.000 1.099 84 H CA 2.261 58.409 56.048 0.167 0.000 1.315 84 H CB -0.306 29.469 29.762 0.022 0.000 1.380 84 H HN 0.255 nan 8.280 nan 0.000 0.513 85 V N -0.646 119.359 119.914 0.151 0.000 2.307 85 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 85 V C 2.474 178.553 176.094 -0.024 0.000 1.045 85 V CA 1.462 63.804 62.300 0.070 0.000 1.024 85 V CB -0.473 31.393 31.823 0.071 0.000 0.651 85 V HN 0.317 nan 8.190 nan 0.000 0.449 86 V N -0.132 119.746 119.914 -0.060 0.000 2.261 86 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 86 V C 2.410 178.385 176.094 -0.199 0.000 1.047 86 V CA 2.031 64.260 62.300 -0.118 0.000 1.015 86 V CB -0.531 31.219 31.823 -0.123 0.000 0.642 86 V HN 0.403 nan 8.190 nan 0.000 0.446 87 V N 0.974 120.701 119.914 -0.311 0.000 2.626 87 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 87 V C 2.551 178.432 176.094 -0.355 0.000 1.067 87 V CA 1.881 63.953 62.300 -0.380 0.000 1.081 87 V CB -1.321 30.191 31.823 -0.518 0.000 0.686 87 V HN 0.625 nan 8.190 nan 0.000 0.468 88 G N -0.086 108.567 108.800 -0.246 0.000 2.408 88 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 88 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 88 G C 1.547 176.363 174.900 -0.140 0.000 1.150 88 G CA 0.721 45.702 45.100 -0.198 0.000 0.776 88 G HN 0.494 nan 8.290 nan 0.000 0.542 89 I N 0.100 120.598 120.570 -0.119 0.000 2.353 89 I HA -0.084 4.085 4.170 -0.000 0.000 0.248 89 I C 2.786 178.829 176.117 -0.123 0.000 1.119 89 I CA 0.839 62.079 61.300 -0.101 0.000 1.417 89 I CB -0.229 37.727 38.000 -0.073 0.000 1.078 89 I HN 0.135 nan 8.210 nan 0.000 0.421 90 R N 0.306 120.712 120.500 -0.156 0.000 2.103 90 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 90 R C 2.547 178.735 176.300 -0.187 0.000 1.142 90 R CA 1.710 57.703 56.100 -0.179 0.000 0.960 90 R CB -0.407 29.751 30.300 -0.237 0.000 0.858 90 R HN 0.391 nan 8.270 nan 0.000 0.439 91 H N 0.394 119.307 119.070 -0.263 0.000 2.293 91 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 91 H C 2.109 177.274 175.328 -0.272 0.000 1.082 91 H CA 2.234 58.127 56.048 -0.259 0.000 1.308 91 H CB -0.166 29.414 29.762 -0.304 0.000 1.375 91 H HN 0.277 nan 8.280 nan 0.000 0.495 92 M N -0.475 119.026 119.600 -0.165 0.000 2.296 92 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 92 M C 2.448 178.436 176.300 -0.520 0.000 1.064 92 M CA 1.096 56.122 55.300 -0.458 0.000 1.109 92 M CB -0.090 32.250 32.600 -0.434 0.000 1.396 92 M HN 0.212 nan 8.290 nan 0.000 0.430 93 M N -0.830 118.649 119.600 -0.202 0.000 2.254 93 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 93 M C 2.081 178.362 176.300 -0.032 0.000 1.066 93 M CA 1.384 56.679 55.300 -0.007 0.000 1.123 93 M CB -0.223 32.397 32.600 0.033 0.000 1.388 93 M HN 0.323 nan 8.290 nan 0.000 0.425 94 M N -0.271 119.263 119.600 -0.109 0.000 2.288 94 M HA -0.138 4.342 4.480 -0.000 0.000 0.266 94 M C 1.124 177.376 176.300 -0.080 0.000 1.072 94 M CA 1.060 56.306 55.300 -0.090 0.000 1.132 94 M CB -0.325 32.199 32.600 -0.128 0.000 1.386 94 M HN 0.112 nan 8.290 nan 0.000 0.432 95 D N 0.104 120.417 120.400 -0.146 0.000 2.219 95 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 95 D C 1.206 177.591 176.300 0.141 0.000 0.970 95 D CA 1.241 55.192 54.000 -0.082 0.000 0.851 95 D CB 0.016 40.682 40.800 -0.222 0.000 0.943 95 D HN 0.276 nan 8.370 nan 0.000 0.488 96 F N -0.690 119.193 119.950 -0.112 0.000 2.695 96 F HA 0.351 4.878 4.527 -0.000 0.000 0.303 96 F C 1.891 177.428 175.800 -0.439 0.000 1.091 96 F CA -0.259 57.585 58.000 -0.261 0.000 1.300 96 F CB 0.015 38.842 39.000 -0.288 0.000 1.071 96 F HN -0.013 nan 8.300 nan 0.000 0.578 97 G N -0.496 108.238 108.800 -0.109 0.000 2.159 97 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.256 97 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.256 97 G C 0.831 175.667 174.900 -0.107 0.000 0.977 97 G CA 0.311 45.336 45.100 -0.124 0.000 0.652 97 G HN 0.335 nan 8.290 nan 0.000 0.531 98 Y N -0.231 120.101 120.300 0.053 0.000 2.516 98 Y HA 0.436 4.986 4.550 -0.000 0.000 0.291 98 Y C 1.781 177.676 175.900 -0.009 0.000 1.131 98 Y CA 0.556 58.671 58.100 0.026 0.000 1.281 98 Y CB 0.222 38.702 38.460 0.033 0.000 1.013 98 Y HN 0.307 nan 8.280 nan 0.000 0.554 99 L N 0.131 121.412 121.223 0.097 0.000 2.362 99 L HA 0.335 4.675 4.340 -0.000 0.000 0.271 99 L C -0.100 176.769 176.870 -0.001 0.000 1.002 99 L CA -0.925 53.931 54.840 0.027 0.000 0.818 99 L CB 2.358 44.406 42.059 -0.018 0.000 1.298 99 L HN -0.058 nan 8.230 nan 0.000 0.420 100 E N 1.191 121.388 120.200 -0.006 0.000 2.390 100 E HA 0.046 4.395 4.350 -0.000 0.000 0.261 100 E C -0.406 176.183 176.600 -0.018 0.000 1.076 100 E CA -0.017 56.378 56.400 -0.008 0.000 0.905 100 E CB 0.864 30.562 29.700 -0.003 0.000 0.984 100 E HN 0.500 nan 8.360 nan 0.000 0.427 101 E N 0.806 121.000 120.200 -0.009 0.000 2.499 101 E HA 0.035 4.385 4.350 -0.000 0.000 0.207 101 E C -0.348 176.265 176.600 0.022 0.000 1.034 101 E CA -0.175 56.221 56.400 -0.006 0.000 1.098 101 E CB 0.432 30.126 29.700 -0.010 0.000 1.148 101 E HN 0.445 nan 8.360 nan 0.000 0.447 102 T N -2.524 112.048 114.554 0.029 0.000 2.874 102 T HA 0.114 4.464 4.350 -0.000 0.000 0.281 102 T C 0.784 175.559 174.700 0.125 0.000 0.994 102 T CA -0.738 61.403 62.100 0.067 0.000 1.015 102 T CB 0.925 69.822 68.868 0.048 0.000 1.028 102 T HN -0.022 nan 8.240 nan 0.000 0.523 103 F N 1.199 121.135 119.950 -0.023 0.000 2.171 103 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 103 F C 2.232 178.017 175.800 -0.024 0.000 1.090 103 F CA 1.345 59.332 58.000 -0.022 0.000 1.293 103 F CB -0.564 38.429 39.000 -0.012 0.000 1.013 103 F HN 0.623 nan 8.300 nan 0.000 0.486 104 E N 0.365 120.540 120.200 -0.042 0.000 2.051 104 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 104 E C 2.462 178.981 176.600 -0.135 0.000 0.991 104 E CA 1.261 57.577 56.400 -0.140 0.000 0.799 104 E CB -0.990 28.677 29.700 -0.055 0.000 0.748 104 E HN 0.400 nan 8.360 nan 0.000 0.449 105 A N 1.176 123.952 122.820 -0.073 0.000 1.933 105 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 105 A C 2.467 179.987 177.584 -0.107 0.000 1.175 105 A CA 1.929 53.921 52.037 -0.075 0.000 0.628 105 A CB -1.044 17.931 19.000 -0.042 0.000 0.814 105 A HN 0.334 nan 8.150 nan 0.000 0.444 106 G N -0.209 108.529 108.800 -0.102 0.000 2.421 106 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 106 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 106 G C 1.690 176.476 174.900 -0.190 0.000 1.171 106 G CA 1.100 46.131 45.100 -0.115 0.000 0.775 106 G HN 0.577 nan 8.290 nan 0.000 0.543 107 K N -0.119 120.112 120.400 -0.282 0.000 2.002 107 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 107 K C 2.599 179.070 176.600 -0.214 0.000 1.048 107 K CA 1.118 57.233 56.287 -0.286 0.000 0.930 107 K CB -0.187 32.090 32.500 -0.372 0.000 0.714 107 K HN 0.136 nan 8.250 nan 0.000 0.438 108 R N 1.153 121.545 120.500 -0.181 0.000 2.083 108 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 108 R C 2.489 178.694 176.300 -0.157 0.000 1.137 108 R CA 2.220 58.235 56.100 -0.141 0.000 0.951 108 R CB -0.195 30.041 30.300 -0.107 0.000 0.851 108 R HN 0.292 nan 8.270 nan 0.000 0.434 109 S N -0.321 115.278 115.700 -0.168 0.000 2.402 109 S HA -0.046 4.423 4.470 -0.000 0.000 0.229 109 S C 2.112 176.549 174.600 -0.272 0.000 1.021 109 S CA 0.795 58.885 58.200 -0.185 0.000 0.974 109 S CB -0.163 62.937 63.200 -0.165 0.000 0.800 109 S HN 0.439 nan 8.310 nan 0.000 0.484 110 A N 2.518 125.141 122.820 -0.329 0.000 1.898 110 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 110 A C 2.259 179.349 177.584 -0.823 0.000 1.181 110 A CA 1.441 53.150 52.037 -0.546 0.000 0.620 110 A CB -0.542 18.197 19.000 -0.435 0.000 0.819 110 A HN 0.579 nan 8.150 nan 0.000 0.442 111 K N -0.336 119.785 120.400 -0.464 0.000 2.057 111 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 111 K C 1.777 178.277 176.600 -0.168 0.000 1.049 111 K CA 1.468 57.599 56.287 -0.259 0.000 0.931 111 K CB -0.368 32.084 32.500 -0.080 0.000 0.714 111 K HN 0.507 nan 8.250 nan 0.000 0.440 112 I N 1.054 121.522 120.570 -0.169 0.000 2.286 112 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 112 I C 2.112 178.164 176.117 -0.108 0.000 1.115 112 I CA 1.027 62.265 61.300 -0.104 0.000 1.392 112 I CB -0.217 37.723 38.000 -0.102 0.000 1.065 112 I HN 0.084 nan 8.210 nan 0.000 0.418 113 S N 0.614 116.182 115.700 -0.221 0.000 2.382 113 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 113 S C 1.792 176.391 174.600 -0.001 0.000 1.027 113 S CA 1.237 59.317 58.200 -0.199 0.000 0.991 113 S CB -0.258 62.729 63.200 -0.356 0.000 0.823 113 S HN 0.258 nan 8.310 nan 0.000 0.469 114 F N 1.477 121.439 119.950 0.020 0.000 2.102 114 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 114 F C 2.462 178.301 175.800 0.065 0.000 1.105 114 F CA -0.114 57.939 58.000 0.088 0.000 1.239 114 F CB -1.496 37.559 39.000 0.092 0.000 0.991 114 F HN 0.002 nan 8.300 nan 0.000 0.474 115 V N 0.652 120.699 119.914 0.222 0.000 2.287 115 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 115 V C 2.482 178.635 176.094 0.099 0.000 1.053 115 V CA 1.806 64.186 62.300 0.132 0.000 1.027 115 V CB -0.683 31.187 31.823 0.078 0.000 0.646 115 V HN 0.266 nan 8.190 nan 0.000 0.447 116 I N -0.110 120.500 120.570 0.067 0.000 2.264 116 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 116 I C 2.468 178.626 176.117 0.068 0.000 1.111 116 I CA 1.822 63.149 61.300 0.044 0.000 1.382 116 I CB -0.662 37.341 38.000 0.004 0.000 1.060 116 I HN 0.349 nan 8.210 nan 0.000 0.418 117 T N 0.403 115.023 114.554 0.110 0.000 2.777 117 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 117 T C 2.049 176.827 174.700 0.130 0.000 1.040 117 T CA 1.054 63.237 62.100 0.139 0.000 1.141 117 T CB -0.215 68.811 68.868 0.264 0.000 0.868 117 T HN 0.100 nan 8.240 nan 0.000 0.444 118 V N 1.395 121.394 119.914 0.143 0.000 2.332 118 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 118 V C 2.645 178.811 176.094 0.119 0.000 1.055 118 V CA 1.340 63.720 62.300 0.132 0.000 1.038 118 V CB -0.699 31.198 31.823 0.124 0.000 0.651 118 V HN 0.313 nan 8.190 nan 0.000 0.450 119 V N -0.374 119.597 119.914 0.096 0.000 2.295 119 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 119 V C 2.291 178.435 176.094 0.084 0.000 1.049 119 V CA 2.023 64.371 62.300 0.080 0.000 1.024 119 V CB -0.515 31.343 31.823 0.058 0.000 0.648 119 V HN 0.444 nan 8.190 nan 0.000 0.447 120 L N -0.162 121.106 121.223 0.075 0.000 2.131 120 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 120 L C 2.665 179.585 176.870 0.083 0.000 1.092 120 L CA 1.663 56.543 54.840 0.066 0.000 0.759 120 L CB -0.503 41.585 42.059 0.048 0.000 0.903 120 L HN 0.385 nan 8.230 nan 0.000 0.435 121 S N -0.150 115.612 115.700 0.103 0.000 2.402 121 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 121 S C 1.927 176.730 174.600 0.338 0.000 1.021 121 S CA 0.888 59.181 58.200 0.154 0.000 0.974 121 S CB -0.024 63.272 63.200 0.160 0.000 0.800 121 S HN 0.311 nan 8.310 nan 0.000 0.484 122 L N 0.809 122.173 121.223 0.235 0.000 2.072 122 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 122 L C 2.333 179.298 176.870 0.158 0.000 1.079 122 L CA 0.853 55.810 54.840 0.195 0.000 0.752 122 L CB -0.514 41.616 42.059 0.119 0.000 0.906 122 L HN 0.313 nan 8.230 nan 0.000 0.436 123 L N -0.148 121.150 121.223 0.125 0.000 2.131 123 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 123 L C 2.826 179.773 176.870 0.128 0.000 1.092 123 L CA 1.017 55.918 54.840 0.102 0.000 0.759 123 L CB -0.741 41.363 42.059 0.075 0.000 0.903 123 L HN 0.254 nan 8.230 nan 0.000 0.435 124 A N 0.329 123.245 122.820 0.161 0.000 1.969 124 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 124 A C 2.409 180.167 177.584 0.290 0.000 1.169 124 A CA 1.477 53.624 52.037 0.183 0.000 0.635 124 A CB -0.967 18.109 19.000 0.126 0.000 0.810 124 A HN 0.422 nan 8.150 nan 0.000 0.445 125 G N -0.518 108.498 108.800 0.360 0.000 2.402 125 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 125 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 125 G C 1.503 176.548 174.900 0.241 0.000 1.162 125 G CA 1.152 46.430 45.100 0.297 0.000 0.777 125 G HN 0.282 nan 8.290 nan 0.000 0.539 126 V N 0.775 120.788 119.914 0.166 0.000 2.343 126 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 126 V C 2.672 178.867 176.094 0.169 0.000 1.051 126 V CA 1.567 63.947 62.300 0.134 0.000 1.036 126 V CB -0.340 31.530 31.823 0.078 0.000 0.654 126 V HN 0.374 nan 8.190 nan 0.000 0.451 127 L N -0.527 120.787 121.223 0.151 0.000 2.456 127 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 127 L C 1.689 178.643 176.870 0.139 0.000 1.148 127 L CA 0.787 55.703 54.840 0.127 0.000 0.825 127 L CB 0.161 42.281 42.059 0.101 0.000 0.937 127 L HN 0.195 nan 8.230 nan 0.000 0.450 128 V N -2.128 117.898 119.914 0.187 0.000 3.605 128 V HA 0.042 4.162 4.120 -0.000 0.000 0.284 128 V C 0.546 176.735 176.094 0.159 0.000 1.386 128 V CA -0.240 62.154 62.300 0.156 0.000 1.053 128 V CB -0.199 31.724 31.823 0.167 0.000 0.857 128 V HN 0.307 nan 8.190 nan 0.000 0.436 129 W N 0.000 121.333 121.300 0.054 0.000 2.388 129 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 129 W CA 0.000 57.374 57.345 0.049 0.000 1.226 129 W CB 0.000 29.483 29.460 0.038 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535