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 2wu2_1_G DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYMVVV 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 2.858 123.360 120.500 0.003 0.000 2.441 9 R HA 0.485 4.825 4.340 -0.000 0.000 0.284 9 R C -1.739 174.563 176.300 0.005 0.000 1.070 9 R CA -1.140 54.962 56.100 0.004 0.000 1.047 9 R CB 0.410 30.712 30.300 0.003 0.000 1.016 9 R HN 0.365 nan 8.270 nan 0.000 0.477 10 P HA 0.152 nan 4.420 nan 0.000 0.274 10 P C -0.929 176.375 177.300 0.007 0.000 1.237 10 P CA -0.307 62.797 63.100 0.006 0.000 0.793 10 P CB 0.946 32.649 31.700 0.005 0.000 0.977 11 V N 1.715 121.634 119.914 0.009 0.000 2.789 11 V HA 0.266 4.386 4.120 -0.000 0.000 0.311 11 V C 0.051 176.152 176.094 0.012 0.000 1.073 11 V CA -0.749 61.557 62.300 0.010 0.000 0.921 11 V CB 1.883 33.714 31.823 0.013 0.000 1.009 11 V HN 0.596 nan 8.190 nan 0.000 0.426 12 N N 3.820 122.527 118.700 0.011 0.000 2.439 12 N HA 0.301 5.041 4.740 -0.000 0.000 0.243 12 N C -0.657 174.865 175.510 0.020 0.000 1.088 12 N CA -0.041 53.016 53.050 0.012 0.000 0.940 12 N CB 0.728 39.218 38.487 0.004 0.000 1.180 12 N HN 0.520 nan 8.380 nan 0.000 0.505 13 L N 2.858 124.098 121.223 0.028 0.000 3.320 13 L HA 0.325 4.665 4.340 -0.000 0.000 0.331 13 L C -0.703 176.199 176.870 0.054 0.000 1.306 13 L CA -0.274 54.592 54.840 0.044 0.000 0.892 13 L CB 0.221 42.306 42.059 0.042 0.000 1.337 13 L HN 0.421 nan 8.230 nan 0.000 0.604 14 D N 0.411 120.839 120.400 0.046 0.000 2.422 14 D HA 0.139 4.779 4.640 -0.000 0.000 0.227 14 D C 1.390 177.737 176.300 0.078 0.000 1.190 14 D CA -0.016 54.015 54.000 0.052 0.000 0.905 14 D CB 0.697 41.518 40.800 0.035 0.000 1.034 14 D HN 0.266 nan 8.370 nan 0.000 0.507 15 L N 2.627 123.920 121.223 0.117 0.000 2.261 15 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 15 L C 2.060 179.054 176.870 0.206 0.000 1.114 15 L CA 0.983 55.951 54.840 0.213 0.000 0.777 15 L CB -0.270 41.907 42.059 0.197 0.000 0.910 15 L HN 0.447 nan 8.230 nan 0.000 0.440 16 Q N -0.590 119.282 119.800 0.119 0.000 2.488 16 Q HA -0.101 4.239 4.340 -0.000 0.000 0.211 16 Q C 1.822 177.859 176.000 0.063 0.000 0.967 16 Q CA 1.534 57.395 55.803 0.095 0.000 0.926 16 Q CB 0.027 28.803 28.738 0.064 0.000 0.992 16 Q HN 0.628 nan 8.270 nan 0.000 0.506 17 T N -3.020 111.559 114.554 0.042 0.000 3.054 17 T HA 0.302 4.652 4.350 -0.000 0.000 0.255 17 T C 0.508 175.178 174.700 -0.050 0.000 1.035 17 T CA -0.222 61.879 62.100 0.002 0.000 0.941 17 T CB 0.172 69.040 68.868 0.001 0.000 1.026 17 T HN -0.046 nan 8.240 nan 0.000 0.533 18 I N 2.425 122.940 120.570 -0.092 0.000 2.377 18 I HA 0.459 4.628 4.170 -0.000 0.000 0.293 18 I C -0.041 175.801 176.117 -0.458 0.000 0.987 18 I CA -1.279 59.835 61.300 -0.310 0.000 1.185 18 I CB 1.379 39.108 38.000 -0.451 0.000 1.341 18 I HN -0.144 nan 8.210 nan 0.000 0.455 19 R N 5.289 125.562 120.500 -0.379 0.000 2.401 19 R HA 0.314 4.654 4.340 -0.000 0.000 0.299 19 R C -1.196 174.828 176.300 -0.460 0.000 1.064 19 R CA -0.032 55.910 56.100 -0.264 0.000 1.000 19 R CB -0.031 30.195 30.300 -0.122 0.000 0.973 19 R HN 0.302 nan 8.270 nan 0.000 0.438 20 F N 4.213 124.197 119.950 0.058 0.000 2.444 20 F HA 0.382 4.909 4.527 -0.000 0.000 0.342 20 F C -1.216 174.646 175.800 0.105 0.000 1.121 20 F CA -2.167 55.878 58.000 0.075 0.000 0.997 20 F CB 1.063 40.107 39.000 0.073 0.000 1.130 20 F HN 0.374 nan 8.300 nan 0.000 0.454 21 P HA 0.214 nan 4.420 nan 0.000 0.274 21 P C 1.198 178.665 177.300 0.279 0.000 1.256 21 P CA -0.367 62.909 63.100 0.295 0.000 0.795 21 P CB 1.336 33.279 31.700 0.405 0.000 1.038 22 I N 0.636 121.342 120.570 0.228 0.000 2.248 22 I HA -0.291 3.878 4.170 -0.000 0.000 0.248 22 I C 1.963 178.207 176.117 0.212 0.000 1.107 22 I CA 2.380 63.815 61.300 0.225 0.000 1.373 22 I CB -0.279 37.833 38.000 0.188 0.000 1.055 22 I HN 0.507 nan 8.210 nan 0.000 0.418 23 T N -0.981 113.680 114.554 0.177 0.000 2.788 23 T HA -0.077 4.272 4.350 -0.000 0.000 0.268 23 T C 1.915 176.719 174.700 0.173 0.000 1.044 23 T CA 0.960 63.145 62.100 0.141 0.000 1.139 23 T CB -0.704 68.270 68.868 0.177 0.000 0.867 23 T HN 0.414 nan 8.240 nan 0.000 0.454 24 A N 1.730 124.680 122.820 0.217 0.000 1.929 24 A HA 0.140 4.459 4.320 -0.000 0.000 0.216 24 A C 2.380 180.045 177.584 0.135 0.000 1.176 24 A CA 0.975 53.123 52.037 0.185 0.000 0.628 24 A CB -0.601 18.564 19.000 0.274 0.000 0.816 24 A HN 0.455 nan 8.150 nan 0.000 0.444 25 I N 0.295 120.973 120.570 0.179 0.000 2.163 25 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 25 I C 2.967 179.240 176.117 0.260 0.000 1.085 25 I CA 1.527 62.928 61.300 0.169 0.000 1.347 25 I CB -1.716 36.403 38.000 0.198 0.000 1.044 25 I HN 0.358 nan 8.210 nan 0.000 0.408 26 A N -0.046 122.993 122.820 0.364 0.000 1.948 26 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 26 A C 2.650 180.451 177.584 0.362 0.000 1.177 26 A CA 2.437 54.732 52.037 0.431 0.000 0.636 26 A CB -0.833 18.246 19.000 0.131 0.000 0.815 26 A HN 0.430 nan 8.150 nan 0.000 0.449 27 S N -1.222 114.620 115.700 0.237 0.000 2.377 27 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 27 S C 1.819 176.546 174.600 0.212 0.000 1.030 27 S CA 1.107 59.442 58.200 0.224 0.000 0.970 27 S CB -0.321 62.978 63.200 0.164 0.000 0.830 27 S HN 0.462 nan 8.310 nan 0.000 0.473 28 I N 1.735 122.381 120.570 0.127 0.000 2.439 28 I HA 0.064 4.234 4.170 -0.000 0.000 0.251 28 I C 1.736 177.895 176.117 0.070 0.000 1.139 28 I CA 1.072 62.404 61.300 0.055 0.000 1.438 28 I CB -0.407 37.563 38.000 -0.049 0.000 1.085 28 I HN 0.292 nan 8.210 nan 0.000 0.427 29 L N -0.595 120.689 121.223 0.102 0.000 2.141 29 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 29 L C 2.591 179.577 176.870 0.193 0.000 1.094 29 L CA 1.395 56.241 54.840 0.009 0.000 0.763 29 L CB -0.894 41.050 42.059 -0.192 0.000 0.908 29 L HN 0.396 nan 8.230 nan 0.000 0.437 30 H N 0.441 119.727 119.070 0.360 0.000 2.321 30 H HA -0.205 4.351 4.556 -0.000 0.000 0.300 30 H C 2.529 177.966 175.328 0.182 0.000 1.087 30 H CA 1.764 58.045 56.048 0.388 0.000 1.319 30 H CB 0.318 30.247 29.762 0.277 0.000 1.379 30 H HN 0.186 nan 8.280 nan 0.000 0.501 31 R N 0.420 120.982 120.500 0.103 0.000 2.083 31 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 31 R C 2.361 178.648 176.300 -0.022 0.000 1.137 31 R CA 1.650 57.744 56.100 -0.011 0.000 0.951 31 R CB -0.353 29.956 30.300 0.016 0.000 0.851 31 R HN 0.132 nan 8.270 nan 0.000 0.434 32 V N 0.992 120.906 119.914 0.001 0.000 2.343 32 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 32 V C 2.451 178.534 176.094 -0.019 0.000 1.051 32 V CA 2.124 64.413 62.300 -0.018 0.000 1.036 32 V CB -0.434 31.366 31.823 -0.038 0.000 0.654 32 V HN 0.683 nan 8.190 nan 0.000 0.451 33 S N 0.614 116.312 115.700 -0.003 0.000 2.419 33 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 33 S C 2.033 176.630 174.600 -0.005 0.000 1.016 33 S CA 1.491 59.703 58.200 0.021 0.000 0.974 33 S CB -0.721 62.583 63.200 0.174 0.000 0.786 33 S HN 0.557 nan 8.310 nan 0.000 0.492 34 G N 1.265 110.031 108.800 -0.058 0.000 2.404 34 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.215 34 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.215 34 G C 1.435 176.349 174.900 0.023 0.000 1.174 34 G CA 0.923 45.986 45.100 -0.062 0.000 0.780 34 G HN 0.487 nan 8.290 nan 0.000 0.537 35 V N 1.235 121.166 119.914 0.027 0.000 2.358 35 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 35 V C 2.786 178.961 176.094 0.135 0.000 1.047 35 V CA 1.370 63.726 62.300 0.094 0.000 1.035 35 V CB -0.393 31.460 31.823 0.050 0.000 0.658 35 V HN 0.376 nan 8.190 nan 0.000 0.452 36 I N 0.203 120.806 120.570 0.054 0.000 2.163 36 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 36 I C 2.511 178.637 176.117 0.015 0.000 1.085 36 I CA 1.976 63.288 61.300 0.020 0.000 1.347 36 I CB -0.705 37.283 38.000 -0.019 0.000 1.044 36 I HN 0.318 nan 8.210 nan 0.000 0.408 37 T N 0.992 115.565 114.554 0.031 0.000 2.867 37 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 37 T C 1.622 176.351 174.700 0.048 0.000 1.057 37 T CA 1.167 63.281 62.100 0.024 0.000 1.136 37 T CB -0.390 68.495 68.868 0.029 0.000 0.874 37 T HN 0.341 nan 8.240 nan 0.000 0.466 38 F N 2.151 122.085 119.950 -0.028 0.000 2.134 38 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 38 F C 2.048 177.839 175.800 -0.015 0.000 1.097 38 F CA 0.796 58.784 58.000 -0.021 0.000 1.264 38 F CB -0.679 38.306 39.000 -0.025 0.000 1.001 38 F HN -0.062 nan 8.300 nan 0.000 0.479 39 V N 0.838 120.524 119.914 -0.380 0.000 2.453 39 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 39 V C 2.842 178.782 176.094 -0.257 0.000 1.048 39 V CA 1.494 63.534 62.300 -0.433 0.000 1.049 39 V CB -1.563 30.149 31.823 -0.185 0.000 0.672 39 V HN 0.505 nan 8.190 nan 0.000 0.457 40 A N 0.001 122.735 122.820 -0.144 0.000 1.978 40 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 40 A C 2.403 179.943 177.584 -0.075 0.000 1.170 40 A CA 2.088 54.073 52.037 -0.087 0.000 0.636 40 A CB -0.661 18.305 19.000 -0.057 0.000 0.810 40 A HN 0.344 nan 8.150 nan 0.000 0.448 41 V N -0.137 119.719 119.914 -0.096 0.000 2.295 41 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 41 V C 2.845 178.908 176.094 -0.053 0.000 1.049 41 V CA 2.011 64.275 62.300 -0.059 0.000 1.024 41 V CB -1.498 30.297 31.823 -0.046 0.000 0.648 41 V HN 0.617 nan 8.190 nan 0.000 0.447 42 G N -0.021 108.710 108.800 -0.116 0.000 2.476 42 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.218 42 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.218 42 G C 1.570 176.487 174.900 0.027 0.000 1.164 42 G CA 1.310 46.368 45.100 -0.070 0.000 0.768 42 G HN 0.505 nan 8.290 nan 0.000 0.560 43 I N 0.345 120.920 120.570 0.008 0.000 2.286 43 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 43 I C 2.685 178.912 176.117 0.183 0.000 1.115 43 I CA 0.592 61.958 61.300 0.109 0.000 1.392 43 I CB -0.166 37.855 38.000 0.035 0.000 1.065 43 I HN 0.131 nan 8.210 nan 0.000 0.418 44 L N -0.039 121.232 121.223 0.080 0.000 2.093 44 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 44 L C 2.520 179.422 176.870 0.052 0.000 1.085 44 L CA 1.193 56.066 54.840 0.055 0.000 0.755 44 L CB -0.467 41.603 42.059 0.020 0.000 0.904 44 L HN 0.270 nan 8.230 nan 0.000 0.435 45 L N -1.355 119.905 121.223 0.062 0.000 2.046 45 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 45 L C 2.474 179.393 176.870 0.083 0.000 1.077 45 L CA 1.503 56.378 54.840 0.057 0.000 0.747 45 L CB -0.540 41.550 42.059 0.053 0.000 0.896 45 L HN 0.430 nan 8.230 nan 0.000 0.432 46 W N 0.641 121.923 121.300 -0.031 0.000 2.355 46 W HA -0.256 4.404 4.660 -0.000 0.000 0.309 46 W C 2.250 178.757 176.519 -0.020 0.000 1.206 46 W CA 1.395 58.725 57.345 -0.026 0.000 1.284 46 W CB -0.336 29.105 29.460 -0.032 0.000 1.145 46 W HN 0.027 nan 8.180 nan 0.000 0.502 47 L N 0.640 121.720 121.223 -0.237 0.000 2.046 47 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 47 L C 2.408 179.107 176.870 -0.284 0.000 1.077 47 L CA 1.987 56.580 54.840 -0.412 0.000 0.747 47 L CB -1.389 40.583 42.059 -0.144 0.000 0.896 47 L HN 0.192 nan 8.230 nan 0.000 0.432 48 L N -0.351 120.788 121.223 -0.140 0.000 2.017 48 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 48 L C 2.365 179.177 176.870 -0.097 0.000 1.073 48 L CA 2.087 56.877 54.840 -0.083 0.000 0.745 48 L CB -1.519 40.521 42.059 -0.031 0.000 0.894 48 L HN 0.298 nan 8.230 nan 0.000 0.432 49 G N -1.692 107.039 108.800 -0.115 0.000 2.476 49 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 49 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 49 G C 1.418 176.239 174.900 -0.132 0.000 1.164 49 G CA 1.413 46.454 45.100 -0.097 0.000 0.768 49 G HN 0.451 nan 8.290 nan 0.000 0.560 50 T N 1.358 115.761 114.554 -0.253 0.000 2.746 50 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 50 T C 2.807 177.420 174.700 -0.145 0.000 1.039 50 T CA 1.918 63.868 62.100 -0.250 0.000 1.142 50 T CB -0.437 68.158 68.868 -0.455 0.000 0.866 50 T HN 0.539 nan 8.240 nan 0.000 0.444 51 S N 1.071 116.691 115.700 -0.133 0.000 2.474 51 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 51 S C 1.760 176.423 174.600 0.105 0.000 0.997 51 S CA 0.624 58.821 58.200 -0.005 0.000 0.949 51 S CB -0.504 62.691 63.200 -0.007 0.000 0.766 51 S HN 0.470 nan 8.310 nan 0.000 0.517 52 L N 1.359 122.598 121.223 0.026 0.000 2.638 52 L HA 0.195 4.535 4.340 -0.000 0.000 0.232 52 L C 2.482 179.356 176.870 0.008 0.000 1.099 52 L CA 0.600 55.455 54.840 0.025 0.000 0.883 52 L CB -0.066 41.997 42.059 0.007 0.000 1.136 52 L HN 0.456 nan 8.230 nan 0.000 0.492 53 S N -0.650 115.048 115.700 -0.004 0.000 2.406 53 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 53 S C 0.881 175.482 174.600 0.002 0.000 1.020 53 S CA 0.497 58.693 58.200 -0.007 0.000 0.965 53 S CB -0.125 63.063 63.200 -0.019 0.000 0.798 53 S HN 0.443 nan 8.310 nan 0.000 0.488 54 S N -0.517 115.191 115.700 0.013 0.000 2.636 54 S HA 0.524 4.994 4.470 -0.000 0.000 0.268 54 S C -3.017 171.606 174.600 0.039 0.000 1.159 54 S CA -1.083 57.126 58.200 0.016 0.000 0.815 54 S CB 0.889 64.096 63.200 0.012 0.000 1.130 54 S HN -0.002 nan 8.310 nan 0.000 0.471 55 P HA 0.021 nan 4.420 nan 0.000 0.218 55 P C 1.242 178.601 177.300 0.098 0.000 1.149 55 P CA 1.190 64.320 63.100 0.050 0.000 0.817 55 P CB 0.090 31.800 31.700 0.017 0.000 0.785 56 E N -0.170 120.066 120.200 0.059 0.000 2.107 56 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 56 E C 2.192 178.815 176.600 0.039 0.000 0.982 56 E CA 1.185 57.612 56.400 0.046 0.000 0.809 56 E CB -0.887 28.828 29.700 0.024 0.000 0.756 56 E HN 0.128 nan 8.360 nan 0.000 0.459 57 G N 0.500 109.320 108.800 0.034 0.000 2.442 57 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 57 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 57 G C 1.342 176.247 174.900 0.008 0.000 1.141 57 G CA 0.702 45.801 45.100 -0.002 0.000 0.763 57 G HN 0.361 nan 8.290 nan 0.000 0.554 58 F N 1.505 121.418 119.950 -0.061 0.000 2.102 58 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 58 F C 2.709 178.481 175.800 -0.047 0.000 1.105 58 F CA 2.089 60.056 58.000 -0.056 0.000 1.239 58 F CB -0.170 38.806 39.000 -0.040 0.000 0.991 58 F HN 0.250 nan 8.300 nan 0.000 0.474 59 E N -0.438 119.792 120.200 0.050 0.000 2.110 59 E HA -0.308 4.042 4.350 -0.000 0.000 0.193 59 E C 2.182 178.714 176.600 -0.114 0.000 0.988 59 E CA 1.370 57.749 56.400 -0.035 0.000 0.804 59 E CB -0.308 29.423 29.700 0.053 0.000 0.745 59 E HN 0.576 nan 8.360 nan 0.000 0.458 60 Q N 0.271 120.016 119.800 -0.093 0.000 2.079 60 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 60 Q C 2.098 178.004 176.000 -0.157 0.000 0.974 60 Q CA 1.376 57.121 55.803 -0.096 0.000 0.840 60 Q CB -0.070 28.624 28.738 -0.074 0.000 0.898 60 Q HN 0.255 nan 8.270 nan 0.000 0.430 61 A N -0.139 122.538 122.820 -0.239 0.000 1.898 61 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 61 A C 2.229 179.638 177.584 -0.291 0.000 1.181 61 A CA 1.641 53.502 52.037 -0.293 0.000 0.620 61 A CB -0.595 18.199 19.000 -0.343 0.000 0.819 61 A HN 0.410 nan 8.150 nan 0.000 0.442 62 S N 0.148 115.613 115.700 -0.391 0.000 2.370 62 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 62 S C 2.298 176.801 174.600 -0.163 0.000 1.033 62 S CA 1.290 59.298 58.200 -0.320 0.000 1.011 62 S CB -0.507 62.474 63.200 -0.364 0.000 0.852 62 S HN 0.803 nan 8.310 nan 0.000 0.457 63 A N 1.348 124.093 122.820 -0.125 0.000 1.902 63 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 63 A C 2.083 179.641 177.584 -0.043 0.000 1.181 63 A CA 1.157 53.156 52.037 -0.064 0.000 0.623 63 A CB -0.703 18.272 19.000 -0.043 0.000 0.818 63 A HN 0.477 nan 8.150 nan 0.000 0.443 64 I N -0.752 119.787 120.570 -0.052 0.000 2.142 64 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 64 I C 2.461 178.573 176.117 -0.009 0.000 1.078 64 I CA 1.234 62.530 61.300 -0.007 0.000 1.343 64 I CB -0.309 37.689 38.000 -0.004 0.000 1.046 64 I HN 0.242 nan 8.210 nan 0.000 0.405 65 M N 0.382 119.951 119.600 -0.051 0.000 2.346 65 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 65 M C 2.224 178.502 176.300 -0.035 0.000 1.064 65 M CA 1.417 56.692 55.300 -0.043 0.000 1.083 65 M CB -1.705 30.850 32.600 -0.074 0.000 1.399 65 M HN 0.340 nan 8.290 nan 0.000 0.435 66 G N -0.744 108.034 108.800 -0.038 0.000 2.484 66 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 66 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 66 G C 0.816 175.705 174.900 -0.018 0.000 1.130 66 G CA 0.477 45.554 45.100 -0.038 0.000 0.784 66 G HN 0.519 nan 8.290 nan 0.000 0.543 67 S N -0.113 115.598 115.700 0.018 0.000 2.528 67 S HA 0.216 4.686 4.470 -0.000 0.000 0.277 67 S C 1.188 175.855 174.600 0.112 0.000 1.297 67 S CA -0.646 57.592 58.200 0.063 0.000 1.052 67 S CB 0.519 63.768 63.200 0.082 0.000 0.917 67 S HN 0.308 nan 8.310 nan 0.000 0.492 68 F N 6.572 126.508 119.950 -0.024 0.000 2.095 68 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 68 F C 1.384 177.238 175.800 0.090 0.000 1.104 68 F CA 1.496 59.475 58.000 -0.035 0.000 1.232 68 F CB -1.302 37.662 39.000 -0.060 0.000 0.987 68 F HN 0.754 nan 8.300 nan 0.000 0.475 69 F N 0.987 120.747 119.950 -0.316 0.000 2.120 69 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 69 F C 2.157 177.967 175.800 0.016 0.000 1.095 69 F CA 2.016 59.830 58.000 -0.309 0.000 1.249 69 F CB -0.888 37.919 39.000 -0.322 0.000 0.995 69 F HN -0.097 nan 8.300 nan 0.000 0.480 70 V N 0.322 120.203 119.914 -0.055 0.000 2.453 70 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 70 V C 2.373 178.463 176.094 -0.007 0.000 1.048 70 V CA 1.961 64.206 62.300 -0.092 0.000 1.049 70 V CB -0.672 31.156 31.823 0.009 0.000 0.672 70 V HN 0.242 nan 8.190 nan 0.000 0.457 71 K N -0.467 119.977 120.400 0.074 0.000 2.032 71 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 71 K C 2.097 178.813 176.600 0.194 0.000 1.048 71 K CA 2.116 58.468 56.287 0.107 0.000 0.927 71 K CB -0.420 32.115 32.500 0.060 0.000 0.712 71 K HN 0.433 nan 8.250 nan 0.000 0.441 72 F N 1.669 121.690 119.950 0.118 0.000 2.095 72 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 72 F C 1.958 177.856 175.800 0.162 0.000 1.104 72 F CA 1.432 59.540 58.000 0.180 0.000 1.232 72 F CB -0.146 38.954 39.000 0.167 0.000 0.987 72 F HN -0.089 nan 8.300 nan 0.000 0.475 73 I N -0.582 120.032 120.570 0.072 0.000 2.226 73 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 73 I C 2.384 178.464 176.117 -0.061 0.000 1.100 73 I CA 1.442 62.705 61.300 -0.061 0.000 1.374 73 I CB -0.392 37.488 38.000 -0.199 0.000 1.057 73 I HN 0.263 nan 8.210 nan 0.000 0.413 74 M N 0.007 119.601 119.600 -0.010 0.000 2.117 74 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 74 M C 2.013 178.319 176.300 0.010 0.000 1.065 74 M CA 1.799 57.102 55.300 0.004 0.000 1.114 74 M CB -0.763 31.857 32.600 0.033 0.000 1.361 74 M HN 0.392 nan 8.290 nan 0.000 0.408 75 W N 0.314 121.537 121.300 -0.128 0.000 2.338 75 W HA -0.029 4.631 4.660 -0.000 0.000 0.304 75 W C 1.971 178.373 176.519 -0.194 0.000 1.212 75 W CA 2.355 59.615 57.345 -0.142 0.000 1.264 75 W CB -1.027 28.340 29.460 -0.155 0.000 1.142 75 W HN 0.273 nan 8.180 nan 0.000 0.512 76 G N 0.905 109.471 108.800 -0.390 0.000 2.421 76 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 76 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 76 G C 1.539 176.188 174.900 -0.418 0.000 1.171 76 G CA 1.522 46.266 45.100 -0.592 0.000 0.775 76 G HN 0.379 nan 8.290 nan 0.000 0.543 77 I N 0.368 120.792 120.570 -0.244 0.000 2.127 77 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 77 I C 2.734 178.746 176.117 -0.175 0.000 1.075 77 I CA 0.845 62.047 61.300 -0.163 0.000 1.334 77 I CB -0.199 37.745 38.000 -0.094 0.000 1.040 77 I HN 0.120 nan 8.210 nan 0.000 0.405 78 L N -0.233 120.875 121.223 -0.191 0.000 2.131 78 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 78 L C 2.555 179.293 176.870 -0.221 0.000 1.092 78 L CA 1.352 56.096 54.840 -0.161 0.000 0.759 78 L CB -0.858 41.137 42.059 -0.106 0.000 0.903 78 L HN 0.286 nan 8.230 nan 0.000 0.435 79 T N -0.197 114.100 114.554 -0.428 0.000 2.701 79 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 79 T C 2.064 176.645 174.700 -0.199 0.000 1.040 79 T CA 1.304 63.149 62.100 -0.425 0.000 1.147 79 T CB -0.233 68.117 68.868 -0.862 0.000 0.865 79 T HN 0.435 nan 8.240 nan 0.000 0.426 80 A N 1.530 124.224 122.820 -0.210 0.000 1.892 80 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 80 A C 2.254 179.851 177.584 0.022 0.000 1.188 80 A CA 1.612 53.607 52.037 -0.070 0.000 0.631 80 A CB -0.967 17.976 19.000 -0.095 0.000 0.822 80 A HN 0.403 nan 8.150 nan 0.000 0.447 81 L N -0.170 121.038 121.223 -0.024 0.000 2.012 81 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 81 L C 2.698 179.589 176.870 0.034 0.000 1.073 81 L CA 2.389 57.233 54.840 0.007 0.000 0.748 81 L CB -1.033 41.016 42.059 -0.017 0.000 0.891 81 L HN 0.371 nan 8.230 nan 0.000 0.431 82 A N -1.519 121.311 122.820 0.016 0.000 1.908 82 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 82 A C 2.332 179.964 177.584 0.079 0.000 1.181 82 A CA 2.078 54.136 52.037 0.034 0.000 0.627 82 A CB -1.254 17.755 19.000 0.016 0.000 0.818 82 A HN 0.650 nan 8.150 nan 0.000 0.445 83 Y N -0.724 119.587 120.300 0.018 0.000 2.200 83 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 83 Y C 2.365 178.358 175.900 0.155 0.000 1.137 83 Y CA 2.221 60.369 58.100 0.080 0.000 1.163 83 Y CB -0.284 38.224 38.460 0.079 0.000 0.988 83 Y HN 0.360 nan 8.280 nan 0.000 0.518 84 M N -0.407 119.343 119.600 0.250 0.000 2.080 84 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 84 M C 1.802 178.211 176.300 0.181 0.000 1.068 84 M CA 1.926 57.377 55.300 0.253 0.000 1.109 84 M CB -0.976 31.692 32.600 0.114 0.000 1.342 84 M HN 0.104 nan 8.290 nan 0.000 0.405 85 V N -0.881 119.076 119.914 0.071 0.000 2.244 85 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 85 V C 2.406 178.481 176.094 -0.032 0.000 1.042 85 V CA 1.798 64.115 62.300 0.028 0.000 1.006 85 V CB -0.938 30.894 31.823 0.015 0.000 0.641 85 V HN 0.416 nan 8.190 nan 0.000 0.446 86 V N -0.179 119.685 119.914 -0.083 0.000 2.255 86 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 86 V C 2.397 178.356 176.094 -0.226 0.000 1.051 86 V CA 2.097 64.314 62.300 -0.137 0.000 1.018 86 V CB -0.535 31.206 31.823 -0.135 0.000 0.641 86 V HN 0.404 nan 8.190 nan 0.000 0.445 87 V N 0.758 120.434 119.914 -0.396 0.000 2.548 87 V HA -0.091 4.029 4.120 -0.000 0.000 0.249 87 V C 2.590 178.427 176.094 -0.428 0.000 1.055 87 V CA 1.788 63.771 62.300 -0.529 0.000 1.065 87 V CB -1.209 30.092 31.823 -0.870 0.000 0.681 87 V HN 0.616 nan 8.190 nan 0.000 0.462 88 G N 0.073 108.723 108.800 -0.250 0.000 2.440 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 88 G C 1.580 176.488 174.900 0.013 0.000 1.154 88 G CA 0.972 46.058 45.100 -0.023 0.000 0.767 88 G HN 0.485 nan 8.290 nan 0.000 0.552 89 I N 0.184 120.741 120.570 -0.022 0.000 2.315 89 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 89 I C 2.836 178.953 176.117 0.000 0.000 1.117 89 I CA 1.010 62.309 61.300 -0.002 0.000 1.404 89 I CB -0.200 37.784 38.000 -0.027 0.000 1.071 89 I HN 0.156 nan 8.210 nan 0.000 0.419 90 R N 0.243 120.707 120.500 -0.061 0.000 2.083 90 R HA -0.249 4.090 4.340 -0.000 0.000 0.237 90 R C 2.541 178.818 176.300 -0.038 0.000 1.137 90 R CA 1.733 57.785 56.100 -0.081 0.000 0.951 90 R CB -0.510 29.687 30.300 -0.171 0.000 0.851 90 R HN 0.381 nan 8.270 nan 0.000 0.434 91 H N 0.540 119.557 119.070 -0.089 0.000 2.289 91 H HA -0.149 4.407 4.556 -0.000 0.000 0.296 91 H C 2.143 177.492 175.328 0.036 0.000 1.091 91 H CA 2.406 58.432 56.048 -0.037 0.000 1.274 91 H CB -0.199 29.533 29.762 -0.049 0.000 1.364 91 H HN 0.296 nan 8.280 nan 0.000 0.490 92 M N -0.523 119.214 119.600 0.228 0.000 2.358 92 M HA -0.162 4.317 4.480 -0.000 0.000 0.264 92 M C 2.475 178.963 176.300 0.312 0.000 1.064 92 M CA 1.113 56.582 55.300 0.281 0.000 1.093 92 M CB -0.090 32.671 32.600 0.268 0.000 1.401 92 M HN 0.225 nan 8.290 nan 0.000 0.440 93 M N -0.838 118.880 119.600 0.197 0.000 2.254 93 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 93 M C 2.136 178.533 176.300 0.161 0.000 1.066 93 M CA 1.380 56.815 55.300 0.225 0.000 1.123 93 M CB -0.217 32.474 32.600 0.152 0.000 1.388 93 M HN 0.307 nan 8.290 nan 0.000 0.425 94 M N 0.083 119.732 119.600 0.081 0.000 2.064 94 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 94 M C 1.554 177.874 176.300 0.033 0.000 1.073 94 M CA 1.430 56.745 55.300 0.025 0.000 1.124 94 M CB -0.671 31.896 32.600 -0.053 0.000 1.326 94 M HN 0.140 nan 8.290 nan 0.000 0.410 95 D N 0.288 120.729 120.400 0.068 0.000 2.149 95 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 95 D C 1.600 177.832 176.300 -0.114 0.000 1.001 95 D CA 1.654 55.651 54.000 -0.005 0.000 0.849 95 D CB -0.391 40.419 40.800 0.017 0.000 0.939 95 D HN 0.322 nan 8.370 nan 0.000 0.449 96 F N -0.444 119.441 119.950 -0.109 0.000 2.797 96 F HA 0.230 4.757 4.527 -0.000 0.000 0.302 96 F C 1.822 177.372 175.800 -0.418 0.000 1.130 96 F CA 0.510 58.355 58.000 -0.257 0.000 1.387 96 F CB 0.442 39.254 39.000 -0.312 0.000 1.107 96 F HN 0.054 nan 8.300 nan 0.000 0.577 97 G N -0.836 107.898 108.800 -0.109 0.000 2.136 97 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.242 97 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.242 97 G C 0.584 175.430 174.900 -0.090 0.000 0.989 97 G CA 0.324 45.356 45.100 -0.114 0.000 0.682 97 G HN 0.364 nan 8.290 nan 0.000 0.522 98 Y N -0.464 119.880 120.300 0.074 0.000 2.420 98 Y HA 0.428 4.978 4.550 -0.000 0.000 0.292 98 Y C 1.860 177.765 175.900 0.007 0.000 1.119 98 Y CA 0.290 58.409 58.100 0.032 0.000 1.229 98 Y CB 0.278 38.747 38.460 0.016 0.000 1.026 98 Y HN 0.302 nan 8.280 nan 0.000 0.554 99 L N 0.725 122.033 121.223 0.142 0.000 2.322 99 L HA 0.295 4.635 4.340 -0.000 0.000 0.281 99 L C 0.113 176.999 176.870 0.027 0.000 1.014 99 L CA -0.775 54.101 54.840 0.060 0.000 0.815 99 L CB 1.765 43.838 42.059 0.023 0.000 1.247 99 L HN 0.003 nan 8.230 nan 0.000 0.421 100 E N 1.748 121.958 120.200 0.016 0.000 2.436 100 E HA -0.051 4.299 4.350 -0.000 0.000 0.262 100 E C -0.232 176.366 176.600 -0.003 0.000 1.063 100 E CA 0.361 56.766 56.400 0.007 0.000 0.944 100 E CB 0.657 30.361 29.700 0.007 0.000 0.950 100 E HN 0.531 nan 8.360 nan 0.000 0.444 101 E N 0.711 120.913 120.200 0.003 0.000 2.585 101 E HA 0.036 4.386 4.350 -0.000 0.000 0.206 101 E C -0.303 176.318 176.600 0.036 0.000 1.007 101 E CA -0.174 56.231 56.400 0.008 0.000 1.028 101 E CB 0.474 30.175 29.700 0.002 0.000 1.087 101 E HN 0.490 nan 8.360 nan 0.000 0.455 102 T N -2.027 112.551 114.554 0.039 0.000 2.802 102 T HA 0.017 4.367 4.350 -0.000 0.000 0.305 102 T C 0.858 175.633 174.700 0.124 0.000 1.053 102 T CA -0.600 61.545 62.100 0.076 0.000 1.058 102 T CB 0.710 69.612 68.868 0.056 0.000 0.988 102 T HN 0.014 nan 8.240 nan 0.000 0.539 103 F N 1.352 121.297 119.950 -0.009 0.000 2.113 103 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 103 F C 2.305 178.101 175.800 -0.008 0.000 1.103 103 F CA 1.490 59.486 58.000 -0.006 0.000 1.248 103 F CB -0.638 38.363 39.000 0.002 0.000 0.999 103 F HN 0.596 nan 8.300 nan 0.000 0.475 104 E N 0.655 120.796 120.200 -0.099 0.000 2.049 104 E HA -0.232 4.117 4.350 -0.000 0.000 0.198 104 E C 2.432 178.934 176.600 -0.163 0.000 1.007 104 E CA 1.446 57.740 56.400 -0.177 0.000 0.809 104 E CB -1.141 28.523 29.700 -0.061 0.000 0.749 104 E HN 0.435 nan 8.360 nan 0.000 0.450 105 A N 0.832 123.598 122.820 -0.089 0.000 1.978 105 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 105 A C 2.453 179.968 177.584 -0.114 0.000 1.170 105 A CA 2.004 53.993 52.037 -0.080 0.000 0.636 105 A CB -0.954 18.022 19.000 -0.040 0.000 0.810 105 A HN 0.343 nan 8.150 nan 0.000 0.448 106 G N -0.468 108.256 108.800 -0.127 0.000 2.394 106 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 106 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 106 G C 1.682 176.462 174.900 -0.200 0.000 1.165 106 G CA 0.954 45.976 45.100 -0.131 0.000 0.784 106 G HN 0.551 nan 8.290 nan 0.000 0.535 107 K N 0.053 120.260 120.400 -0.321 0.000 1.985 107 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 107 K C 2.559 179.037 176.600 -0.203 0.000 1.047 107 K CA 1.275 57.382 56.287 -0.301 0.000 0.932 107 K CB -0.213 32.029 32.500 -0.430 0.000 0.716 107 K HN 0.194 nan 8.250 nan 0.000 0.439 108 R N 1.331 121.724 120.500 -0.179 0.000 2.096 108 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 108 R C 2.394 178.611 176.300 -0.137 0.000 1.139 108 R CA 2.442 58.465 56.100 -0.128 0.000 0.952 108 R CB -0.348 29.891 30.300 -0.102 0.000 0.854 108 R HN 0.281 nan 8.270 nan 0.000 0.436 109 S N -0.234 115.376 115.700 -0.150 0.000 2.383 109 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 109 S C 2.167 176.622 174.600 -0.241 0.000 1.026 109 S CA 0.776 58.879 58.200 -0.162 0.000 0.981 109 S CB -0.290 62.825 63.200 -0.141 0.000 0.818 109 S HN 0.497 nan 8.310 nan 0.000 0.472 110 A N 2.572 125.214 122.820 -0.296 0.000 1.873 110 A HA -0.034 4.285 4.320 -0.000 0.000 0.215 110 A C 2.268 179.430 177.584 -0.703 0.000 1.186 110 A CA 1.516 53.246 52.037 -0.512 0.000 0.616 110 A CB -0.639 18.106 19.000 -0.425 0.000 0.823 110 A HN 0.580 nan 8.150 nan 0.000 0.442 111 K N -0.418 119.768 120.400 -0.357 0.000 2.032 111 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 111 K C 1.814 178.360 176.600 -0.090 0.000 1.048 111 K CA 1.701 57.909 56.287 -0.131 0.000 0.927 111 K CB -0.452 32.038 32.500 -0.015 0.000 0.712 111 K HN 0.546 nan 8.250 nan 0.000 0.441 112 I N 0.961 121.458 120.570 -0.122 0.000 2.286 112 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 112 I C 2.214 178.284 176.117 -0.079 0.000 1.115 112 I CA 1.027 62.283 61.300 -0.074 0.000 1.392 112 I CB -0.214 37.739 38.000 -0.079 0.000 1.065 112 I HN 0.063 nan 8.210 nan 0.000 0.418 113 S N 0.622 116.211 115.700 -0.186 0.000 2.382 113 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 113 S C 1.808 176.405 174.600 -0.004 0.000 1.027 113 S CA 1.304 59.394 58.200 -0.184 0.000 0.991 113 S CB -0.319 62.669 63.200 -0.352 0.000 0.823 113 S HN 0.247 nan 8.310 nan 0.000 0.469 114 F N 1.657 121.639 119.950 0.054 0.000 2.075 114 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 114 F C 2.515 178.360 175.800 0.076 0.000 1.113 114 F CA -0.001 58.064 58.000 0.108 0.000 1.218 114 F CB -1.531 37.529 39.000 0.100 0.000 0.984 114 F HN -0.010 nan 8.300 nan 0.000 0.472 115 V N 0.762 120.819 119.914 0.238 0.000 2.252 115 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 115 V C 2.442 178.599 176.094 0.105 0.000 1.056 115 V CA 2.071 64.455 62.300 0.140 0.000 1.022 115 V CB -0.841 31.036 31.823 0.089 0.000 0.641 115 V HN 0.278 nan 8.190 nan 0.000 0.445 116 I N -0.102 120.510 120.570 0.071 0.000 2.208 116 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 116 I C 2.563 178.722 176.117 0.070 0.000 1.097 116 I CA 1.938 63.265 61.300 0.046 0.000 1.363 116 I CB -0.755 37.248 38.000 0.004 0.000 1.051 116 I HN 0.322 nan 8.210 nan 0.000 0.413 117 T N 0.506 115.126 114.554 0.111 0.000 2.684 117 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 117 T C 2.028 176.808 174.700 0.134 0.000 1.036 117 T CA 1.496 63.684 62.100 0.146 0.000 1.148 117 T CB -0.335 68.708 68.868 0.291 0.000 0.863 117 T HN 0.116 nan 8.240 nan 0.000 0.436 118 V N 1.212 121.216 119.914 0.150 0.000 2.332 118 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 118 V C 2.658 178.824 176.094 0.119 0.000 1.055 118 V CA 1.305 63.687 62.300 0.136 0.000 1.038 118 V CB -0.788 31.113 31.823 0.129 0.000 0.651 118 V HN 0.313 nan 8.190 nan 0.000 0.450 119 V N -0.235 119.736 119.914 0.095 0.000 2.343 119 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 119 V C 2.281 178.421 176.094 0.077 0.000 1.051 119 V CA 2.046 64.391 62.300 0.076 0.000 1.036 119 V CB -0.501 31.354 31.823 0.055 0.000 0.654 119 V HN 0.456 nan 8.190 nan 0.000 0.451 120 L N -0.494 120.771 121.223 0.070 0.000 2.141 120 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 120 L C 2.662 179.575 176.870 0.073 0.000 1.094 120 L CA 1.483 56.358 54.840 0.059 0.000 0.763 120 L CB -0.557 41.525 42.059 0.039 0.000 0.908 120 L HN 0.342 nan 8.230 nan 0.000 0.437 121 S N 0.232 115.988 115.700 0.093 0.000 2.356 121 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 121 S C 1.986 176.773 174.600 0.312 0.000 1.032 121 S CA 1.126 59.410 58.200 0.141 0.000 1.005 121 S CB -0.140 63.158 63.200 0.165 0.000 0.867 121 S HN 0.298 nan 8.310 nan 0.000 0.449 122 L N 1.062 122.426 121.223 0.234 0.000 2.046 122 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 122 L C 2.457 179.421 176.870 0.157 0.000 1.077 122 L CA 1.066 56.021 54.840 0.192 0.000 0.747 122 L CB -0.630 41.499 42.059 0.117 0.000 0.896 122 L HN 0.331 nan 8.230 nan 0.000 0.432 123 L N -0.207 121.090 121.223 0.122 0.000 2.083 123 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 123 L C 2.920 179.862 176.870 0.120 0.000 1.083 123 L CA 1.186 56.084 54.840 0.097 0.000 0.752 123 L CB -0.724 41.376 42.059 0.068 0.000 0.899 123 L HN 0.278 nan 8.230 nan 0.000 0.433 124 A N 0.314 123.220 122.820 0.144 0.000 1.902 124 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 124 A C 2.401 180.139 177.584 0.256 0.000 1.181 124 A CA 1.725 53.859 52.037 0.162 0.000 0.623 124 A CB -1.229 17.837 19.000 0.109 0.000 0.818 124 A HN 0.448 nan 8.150 nan 0.000 0.443 125 G N -0.387 108.624 108.800 0.351 0.000 2.491 125 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 125 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 125 G C 1.528 176.566 174.900 0.231 0.000 1.180 125 G CA 1.393 46.673 45.100 0.301 0.000 0.774 125 G HN 0.342 nan 8.290 nan 0.000 0.562 126 V N 0.779 120.791 119.914 0.163 0.000 2.392 126 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 126 V C 2.747 178.927 176.094 0.143 0.000 1.059 126 V CA 1.465 63.841 62.300 0.126 0.000 1.051 126 V CB -0.397 31.468 31.823 0.069 0.000 0.658 126 V HN 0.363 nan 8.190 nan 0.000 0.455 127 L N -0.592 120.711 121.223 0.133 0.000 2.046 127 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 127 L C 2.329 179.277 176.870 0.130 0.000 1.077 127 L CA 1.513 56.422 54.840 0.114 0.000 0.747 127 L CB -0.048 42.068 42.059 0.095 0.000 0.896 127 L HN 0.213 nan 8.230 nan 0.000 0.432 128 V N -1.779 118.232 119.914 0.162 0.000 2.535 128 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 128 V C 1.155 177.341 176.094 0.153 0.000 1.045 128 V CA 0.325 62.710 62.300 0.142 0.000 1.058 128 V CB -0.296 31.621 31.823 0.156 0.000 0.689 128 V HN 0.417 nan 8.190 nan 0.000 0.461 129 W N 0.000 121.324 121.300 0.040 0.000 2.388 129 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 129 W CA 0.000 57.356 57.345 0.018 0.000 1.226 129 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535