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 2wdm_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.611 176.600 0.019 0.000 0.988 11 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 11 K CB 0.000 32.500 32.500 0.000 0.000 1.064 12 R N 3.721 124.254 120.500 0.055 0.000 3.152 12 R HA 0.033 4.373 4.340 -0.000 0.000 0.209 12 R C -0.623 175.726 176.300 0.082 0.000 1.649 12 R CA 0.197 56.330 56.100 0.054 0.000 1.185 12 R CB -0.232 30.099 30.300 0.052 0.000 1.258 12 R HN 0.161 nan 8.270 nan 0.000 0.656 13 Q N 2.413 122.254 119.800 0.069 0.000 2.275 13 Q HA -0.003 4.337 4.340 -0.000 0.000 0.293 13 Q C -0.008 176.039 176.000 0.079 0.000 1.129 13 Q CA 0.162 56.023 55.803 0.097 0.000 0.971 13 Q CB 0.646 29.414 28.738 0.050 0.000 1.098 13 Q HN 0.397 nan 8.270 nan 0.000 0.386 14 V N -0.610 119.359 119.914 0.091 0.000 2.612 14 V HA 0.640 4.760 4.120 -0.000 0.000 0.301 14 V C 0.625 176.752 176.094 0.055 0.000 1.046 14 V CA -0.079 62.257 62.300 0.060 0.000 0.946 14 V CB 1.477 33.331 31.823 0.052 0.000 1.003 14 V HN 0.752 nan 8.190 nan 0.000 0.459 15 A N 2.646 125.489 122.820 0.038 0.000 1.878 15 A HA 0.180 4.500 4.320 -0.000 0.000 0.213 15 A C 1.634 179.232 177.584 0.023 0.000 1.192 15 A CA 1.196 53.252 52.037 0.031 0.000 0.619 15 A CB -0.439 18.575 19.000 0.023 0.000 0.837 15 A HN 0.913 nan 8.150 nan 0.000 0.446 16 S N 0.052 115.764 115.700 0.019 0.000 2.399 16 S HA 0.524 4.994 4.470 -0.000 0.000 0.301 16 S C 0.345 174.951 174.600 0.011 0.000 1.093 16 S CA -0.089 58.118 58.200 0.011 0.000 1.077 16 S CB 0.171 63.376 63.200 0.008 0.000 0.980 16 S HN 0.656 nan 8.310 nan 0.000 0.494 17 G N 2.877 111.680 108.800 0.006 0.000 2.938 17 G HA2 0.681 4.641 3.960 -0.000 0.000 0.258 17 G HA3 0.681 4.641 3.960 -0.000 0.000 0.258 17 G C -0.977 173.917 174.900 -0.010 0.000 1.356 17 G CA -0.830 44.272 45.100 0.004 0.000 1.052 17 G HN 0.652 nan 8.290 nan 0.000 0.550 18 R N -1.051 119.445 120.500 -0.006 0.000 2.538 18 R HA 0.600 4.940 4.340 -0.000 0.000 0.292 18 R C -0.986 175.289 176.300 -0.042 0.000 1.008 18 R CA -0.507 55.564 56.100 -0.049 0.000 0.896 18 R CB 1.696 31.975 30.300 -0.034 0.000 1.187 18 R HN 0.734 nan 8.270 nan 0.000 0.440 19 A N 4.123 126.873 122.820 -0.116 0.000 2.304 19 A HA 0.555 4.875 4.320 -0.000 0.000 0.323 19 A C -1.618 175.872 177.584 -0.158 0.000 1.195 19 A CA -0.421 51.582 52.037 -0.058 0.000 0.826 19 A CB 0.579 19.560 19.000 -0.032 0.000 1.184 19 A HN 0.695 nan 8.150 nan 0.000 0.496 20 Y N 1.424 121.738 120.300 0.023 0.000 2.377 20 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 20 Y C -0.311 175.620 175.900 0.052 0.000 1.011 20 Y CA -0.454 57.665 58.100 0.032 0.000 1.093 20 Y CB 1.916 40.388 38.460 0.020 0.000 1.201 20 Y HN 0.504 nan 8.280 nan 0.000 0.455 21 I N 3.002 123.697 120.570 0.207 0.000 2.406 21 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 21 I C -0.838 175.410 176.117 0.219 0.000 0.999 21 I CA -0.734 60.665 61.300 0.164 0.000 1.124 21 I CB 1.204 39.254 38.000 0.084 0.000 1.289 21 I HN 0.516 nan 8.210 nan 0.000 0.441 22 H N 5.266 124.379 119.070 0.070 0.000 2.792 22 H HA 0.740 5.296 4.556 -0.000 0.000 0.298 22 H C -0.605 174.739 175.328 0.026 0.000 1.042 22 H CA -0.671 55.406 56.048 0.049 0.000 1.300 22 H CB 1.280 31.067 29.762 0.043 0.000 1.431 22 H HN 0.633 nan 8.280 nan 0.000 0.496 23 A N 4.463 127.186 122.820 -0.162 0.000 2.774 23 A HA 0.368 4.688 4.320 -0.000 0.000 0.326 23 A C 0.491 177.904 177.584 -0.284 0.000 1.478 23 A CA -0.257 51.674 52.037 -0.177 0.000 1.099 23 A CB -0.298 18.607 19.000 -0.157 0.000 1.148 23 A HN 0.633 nan 8.150 nan 0.000 0.519 24 S N 0.854 116.431 115.700 -0.204 0.000 2.626 24 S HA 0.325 4.795 4.470 -0.000 0.000 0.257 24 S C 0.689 175.230 174.600 -0.098 0.000 1.288 24 S CA 0.124 58.266 58.200 -0.097 0.000 0.980 24 S CB 0.184 63.401 63.200 0.028 0.000 0.975 24 S HN 0.553 nan 8.310 nan 0.000 0.577 25 Y N 0.275 120.568 120.300 -0.011 0.000 2.497 25 Y HA 0.331 4.881 4.550 -0.000 0.000 0.265 25 Y C 1.805 177.707 175.900 0.003 0.000 1.111 25 Y CA -0.028 58.068 58.100 -0.007 0.000 1.288 25 Y CB 0.085 38.540 38.460 -0.008 0.000 1.082 25 Y HN 0.533 nan 8.280 nan 0.000 0.536 26 N N 0.015 118.814 118.700 0.165 0.000 2.205 26 N HA 0.096 4.836 4.740 -0.000 0.000 0.201 26 N C -0.364 175.189 175.510 0.072 0.000 1.128 26 N CA 0.289 53.401 53.050 0.103 0.000 0.867 26 N CB 0.499 39.046 38.487 0.101 0.000 0.996 26 N HN 0.288 nan 8.380 nan 0.000 0.503 27 N N -0.933 117.805 118.700 0.063 0.000 3.836 27 N HA 0.118 4.858 4.740 -0.000 0.000 0.229 27 N C -2.119 173.418 175.510 0.044 0.000 1.375 27 N CA -0.166 52.918 53.050 0.057 0.000 0.838 27 N CB 0.523 39.059 38.487 0.082 0.000 1.447 27 N HN -0.214 nan 8.380 nan 0.000 0.458 28 T N 1.125 115.716 114.554 0.061 0.000 2.971 28 T HA 0.642 4.992 4.350 -0.000 0.000 0.304 28 T C -1.347 173.421 174.700 0.115 0.000 1.038 28 T CA -0.275 61.862 62.100 0.062 0.000 1.007 28 T CB 0.882 69.768 68.868 0.029 0.000 1.055 28 T HN 0.554 nan 8.240 nan 0.000 0.451 29 I N 3.801 124.467 120.570 0.160 0.000 2.533 29 I HA 0.738 4.908 4.170 -0.000 0.000 0.290 29 I C -1.212 175.022 176.117 0.195 0.000 1.056 29 I CA -1.056 60.361 61.300 0.195 0.000 1.057 29 I CB 1.748 39.868 38.000 0.199 0.000 1.240 29 I HN 0.498 nan 8.210 nan 0.000 0.423 30 V N 3.355 123.381 119.914 0.187 0.000 2.444 30 V HA 0.713 4.833 4.120 -0.000 0.000 0.294 30 V C -0.314 175.901 176.094 0.200 0.000 1.022 30 V CA -0.309 62.093 62.300 0.171 0.000 0.850 30 V CB 0.934 32.827 31.823 0.116 0.000 0.992 30 V HN 0.865 nan 8.190 nan 0.000 0.426 31 T N 6.116 120.792 114.554 0.204 0.000 2.779 31 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 31 T C -0.539 174.280 174.700 0.199 0.000 0.987 31 T CA -0.372 61.856 62.100 0.214 0.000 0.966 31 T CB 0.599 69.543 68.868 0.127 0.000 0.933 31 T HN 0.669 nan 8.240 nan 0.000 0.442 32 I N 5.591 126.244 120.570 0.137 0.000 2.328 32 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 32 I C 1.209 177.367 176.117 0.068 0.000 1.012 32 I CA -0.689 60.667 61.300 0.094 0.000 1.195 32 I CB 1.625 39.637 38.000 0.020 0.000 1.350 32 I HN 0.711 nan 8.210 nan 0.000 0.464 33 T N 1.427 116.053 114.554 0.119 0.000 2.906 33 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 33 T C -0.209 174.523 174.700 0.052 0.000 1.098 33 T CA -0.666 61.484 62.100 0.085 0.000 0.960 33 T CB 1.136 70.088 68.868 0.140 0.000 1.776 33 T HN 0.570 nan 8.240 nan 0.000 0.594 34 D N -0.390 120.043 120.400 0.055 0.000 2.616 34 D HA 0.352 4.992 4.640 -0.000 0.000 0.260 34 D C -2.320 174.010 176.300 0.050 0.000 1.158 34 D CA -2.018 52.007 54.000 0.041 0.000 1.085 34 D CB 0.406 41.229 40.800 0.038 0.000 1.222 34 D HN 0.169 nan 8.370 nan 0.000 0.626 35 P HA 0.022 nan 4.420 nan 0.000 0.236 35 P C -0.368 176.958 177.300 0.043 0.000 1.172 35 P CA 1.058 64.179 63.100 0.034 0.000 0.759 35 P CB 0.114 31.828 31.700 0.024 0.000 0.843 36 D N -2.268 118.161 120.400 0.049 0.000 2.479 36 D HA 0.236 4.876 4.640 -0.000 0.000 0.218 36 D C 1.039 177.373 176.300 0.057 0.000 1.177 36 D CA 0.077 54.105 54.000 0.046 0.000 0.830 36 D CB -0.328 40.491 40.800 0.031 0.000 1.014 36 D HN -0.057 nan 8.370 nan 0.000 0.503 37 G N 1.660 110.516 108.800 0.093 0.000 2.298 37 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 37 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 37 G C -0.226 174.694 174.900 0.033 0.000 1.075 37 G CA -0.390 44.776 45.100 0.110 0.000 0.960 37 G HN 0.351 nan 8.290 nan 0.000 0.502 38 N N 1.285 120.007 118.700 0.037 0.000 2.621 38 N HA 0.324 5.064 4.740 -0.000 0.000 0.237 38 N C -2.828 172.693 175.510 0.018 0.000 0.997 38 N CA -1.592 51.466 53.050 0.015 0.000 0.918 38 N CB 1.543 40.041 38.487 0.019 0.000 1.122 38 N HN 0.003 nan 8.380 nan 0.000 0.510 39 P HA -0.159 nan 4.420 nan 0.000 0.258 39 P C 0.398 177.705 177.300 0.013 0.000 1.128 39 P CA 0.427 63.542 63.100 0.025 0.000 0.760 39 P CB 0.503 32.215 31.700 0.021 0.000 0.715 40 I N 1.313 121.860 120.570 -0.038 0.000 2.947 40 I HA 0.122 4.292 4.170 -0.000 0.000 0.263 40 I C 0.866 176.828 176.117 -0.259 0.000 1.130 40 I CA 1.475 62.660 61.300 -0.192 0.000 1.448 40 I CB -0.578 37.251 38.000 -0.285 0.000 1.222 40 I HN 0.240 nan 8.210 nan 0.000 0.453 41 T N 2.048 116.518 114.554 -0.140 0.000 3.087 41 T HA 0.369 4.719 4.350 -0.000 0.000 0.351 41 T C -1.638 173.082 174.700 0.034 0.000 1.520 41 T CA -0.645 61.393 62.100 -0.102 0.000 1.111 41 T CB 2.133 70.846 68.868 -0.259 0.000 1.353 41 T HN 0.274 nan 8.240 nan 0.000 0.481 42 W N 0.690 121.956 121.300 -0.057 0.000 2.967 42 W HA 0.890 5.550 4.660 -0.000 0.000 0.342 42 W C -0.984 175.523 176.519 -0.020 0.000 1.162 42 W CA -1.267 56.059 57.345 -0.031 0.000 1.085 42 W CB 1.096 30.539 29.460 -0.028 0.000 1.460 42 W HN 0.760 nan 8.180 nan 0.000 0.584 43 S N 0.729 116.508 115.700 0.131 0.000 2.578 43 S HA 0.531 5.001 4.470 -0.000 0.000 0.285 43 S C -1.155 173.562 174.600 0.195 0.000 1.126 43 S CA -0.219 57.945 58.200 -0.060 0.000 0.878 43 S CB 0.878 63.991 63.200 -0.145 0.000 1.091 43 S HN 0.891 nan 8.310 nan 0.000 0.450 44 S N 2.119 117.940 115.700 0.200 0.000 2.661 44 S HA 0.715 5.185 4.470 -0.000 0.000 0.285 44 S C 1.304 175.982 174.600 0.129 0.000 1.138 44 S CA -0.299 58.024 58.200 0.205 0.000 0.855 44 S CB 0.770 64.148 63.200 0.297 0.000 1.136 44 S HN 1.277 nan 8.310 nan 0.000 0.484 45 G N 0.379 109.249 108.800 0.118 0.000 2.550 45 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.222 45 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.222 45 G C 1.145 176.127 174.900 0.137 0.000 1.113 45 G CA 0.976 46.145 45.100 0.116 0.000 0.748 45 G HN 1.178 nan 8.290 nan 0.000 0.585 46 G N -0.290 108.592 108.800 0.137 0.000 2.623 46 G HA2 0.081 4.041 3.960 -0.000 0.000 0.214 46 G HA3 0.081 4.041 3.960 -0.000 0.000 0.214 46 G C 1.595 176.551 174.900 0.092 0.000 1.138 46 G CA 0.870 46.047 45.100 0.129 0.000 0.794 46 G HN 0.341 nan 8.290 nan 0.000 0.535 47 V N 1.759 121.715 119.914 0.069 0.000 2.548 47 V HA 0.017 4.137 4.120 -0.000 0.000 0.249 47 V C 1.561 177.620 176.094 -0.058 0.000 1.055 47 V CA 0.417 62.701 62.300 -0.026 0.000 1.065 47 V CB -0.489 31.253 31.823 -0.134 0.000 0.681 47 V HN 0.184 nan 8.190 nan 0.000 0.462 48 I N 0.730 121.274 120.570 -0.044 0.000 3.322 48 I HA 0.254 4.424 4.170 -0.000 0.000 0.296 48 I C 1.589 177.633 176.117 -0.122 0.000 1.101 48 I CA 0.174 61.412 61.300 -0.104 0.000 1.166 48 I CB -0.310 37.618 38.000 -0.121 0.000 1.475 48 I HN 0.193 nan 8.210 nan 0.000 0.665 49 G N 1.878 110.527 108.800 -0.251 0.000 3.180 49 G HA2 0.153 4.113 3.960 -0.000 0.000 0.252 49 G HA3 0.153 4.113 3.960 -0.000 0.000 0.252 49 G C -0.359 174.326 174.900 -0.359 0.000 0.871 49 G CA 0.205 45.141 45.100 -0.273 0.000 1.979 49 G HN 0.503 nan 8.290 nan 0.000 0.624 50 Y N -0.887 119.419 120.300 0.010 0.000 2.609 50 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 50 Y C -0.027 175.891 175.900 0.029 0.000 1.129 50 Y CA -1.500 56.614 58.100 0.024 0.000 1.040 50 Y CB 2.576 41.049 38.460 0.022 0.000 1.310 50 Y HN 0.297 nan 8.280 nan 0.000 0.460 51 K N 0.689 121.230 120.400 0.235 0.000 2.598 51 K HA 0.702 5.022 4.320 -0.000 0.000 0.271 51 K C -0.301 176.348 176.600 0.081 0.000 0.947 51 K CA -0.278 56.087 56.287 0.130 0.000 0.854 51 K CB 1.967 34.531 32.500 0.106 0.000 1.401 51 K HN 0.959 nan 8.250 nan 0.000 0.415 52 G N 1.642 110.479 108.800 0.062 0.000 2.669 52 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.250 52 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.250 52 G C 0.817 175.732 174.900 0.025 0.000 1.247 52 G CA 0.620 45.745 45.100 0.041 0.000 0.958 52 G HN 1.289 nan 8.290 nan 0.000 0.559 53 S N 0.296 116.000 115.700 0.006 0.000 2.425 53 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 53 S C 1.866 176.440 174.600 -0.045 0.000 1.024 53 S CA 1.320 59.516 58.200 -0.006 0.000 0.951 53 S CB -0.100 63.095 63.200 -0.008 0.000 0.796 53 S HN 0.664 nan 8.310 nan 0.000 0.498 54 R N 1.351 121.796 120.500 -0.091 0.000 2.366 54 R HA 0.175 4.515 4.340 -0.000 0.000 0.201 54 R C 1.630 177.801 176.300 -0.215 0.000 1.057 54 R CA 0.398 56.356 56.100 -0.236 0.000 1.086 54 R CB -0.093 29.964 30.300 -0.405 0.000 0.914 54 R HN 0.486 nan 8.270 nan 0.000 0.476 55 K N -0.852 119.511 120.400 -0.060 0.000 2.168 55 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 55 K C 1.985 178.588 176.600 0.005 0.000 1.049 55 K CA 0.892 57.183 56.287 0.007 0.000 0.974 55 K CB 0.151 32.683 32.500 0.054 0.000 0.792 55 K HN 0.188 nan 8.250 nan 0.000 0.463 56 G N 1.774 110.575 108.800 0.001 0.000 2.535 56 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 56 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 56 G C 0.504 175.395 174.900 -0.015 0.000 1.122 56 G CA 0.394 45.496 45.100 0.002 0.000 0.769 56 G HN 0.186 nan 8.290 nan 0.000 0.549 57 T N 2.165 116.699 114.554 -0.033 0.000 2.898 57 T HA 0.065 4.415 4.350 -0.000 0.000 0.331 57 T C -0.734 173.975 174.700 0.015 0.000 1.085 57 T CA 0.064 62.148 62.100 -0.027 0.000 1.129 57 T CB 1.513 70.330 68.868 -0.085 0.000 1.054 57 T HN 0.113 nan 8.240 nan 0.000 0.540 58 P HA -0.075 nan 4.420 nan 0.000 0.217 58 P C 1.319 178.690 177.300 0.117 0.000 1.153 58 P CA 0.806 63.941 63.100 0.058 0.000 0.843 58 P CB -0.054 31.676 31.700 0.051 0.000 0.794 59 Y N 1.871 122.185 120.300 0.024 0.000 2.224 59 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 59 Y C 2.464 178.431 175.900 0.112 0.000 1.146 59 Y CA 1.314 59.453 58.100 0.066 0.000 1.182 59 Y CB -1.229 37.283 38.460 0.087 0.000 0.983 59 Y HN -0.066 nan 8.280 nan 0.000 0.524 60 A N 0.743 123.583 122.820 0.033 0.000 1.855 60 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 60 A C 2.477 180.042 177.584 -0.031 0.000 1.191 60 A CA 1.950 53.992 52.037 0.007 0.000 0.613 60 A CB -1.612 17.453 19.000 0.107 0.000 0.829 60 A HN 0.595 nan 8.150 nan 0.000 0.442 61 A N -0.844 121.980 122.820 0.007 0.000 2.084 61 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 61 A C 2.123 179.703 177.584 -0.007 0.000 1.161 61 A CA 1.967 54.010 52.037 0.009 0.000 0.653 61 A CB -0.515 18.492 19.000 0.011 0.000 0.802 61 A HN 0.747 nan 8.150 nan 0.000 0.457 62 Q N -0.355 119.428 119.800 -0.028 0.000 1.990 62 Q HA -0.032 4.308 4.340 -0.000 0.000 0.195 62 Q C 2.033 177.981 176.000 -0.087 0.000 0.977 62 Q CA 0.951 56.735 55.803 -0.031 0.000 0.828 62 Q CB -0.273 28.475 28.738 0.016 0.000 0.896 62 Q HN 0.603 nan 8.270 nan 0.000 0.447 63 L N 0.892 121.989 121.223 -0.209 0.000 2.064 63 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 63 L C 2.638 179.436 176.870 -0.120 0.000 1.077 63 L CA 1.513 56.224 54.840 -0.215 0.000 0.766 63 L CB -0.884 40.958 42.059 -0.361 0.000 0.890 63 L HN 0.374 nan 8.230 nan 0.000 0.435 64 A N -0.114 122.655 122.820 -0.084 0.000 1.898 64 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 64 A C 2.551 180.120 177.584 -0.027 0.000 1.181 64 A CA 1.595 53.607 52.037 -0.042 0.000 0.620 64 A CB -0.612 18.392 19.000 0.006 0.000 0.819 64 A HN 0.417 nan 8.150 nan 0.000 0.442 65 A N -0.327 122.483 122.820 -0.017 0.000 1.972 65 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 65 A C 2.122 179.696 177.584 -0.016 0.000 1.169 65 A CA 1.438 53.473 52.037 -0.004 0.000 0.635 65 A CB -0.494 18.507 19.000 0.002 0.000 0.810 65 A HN 0.483 nan 8.150 nan 0.000 0.446 66 L N -1.084 120.120 121.223 -0.032 0.000 2.095 66 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 66 L C 2.351 179.196 176.870 -0.041 0.000 1.080 66 L CA 1.357 56.178 54.840 -0.031 0.000 0.759 66 L CB -0.535 41.504 42.059 -0.034 0.000 0.914 66 L HN 0.316 nan 8.230 nan 0.000 0.439 67 D N 0.544 120.908 120.400 -0.059 0.000 2.097 67 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 67 D C 2.187 178.440 176.300 -0.078 0.000 0.989 67 D CA 1.475 55.430 54.000 -0.076 0.000 0.827 67 D CB 0.158 40.896 40.800 -0.104 0.000 0.966 67 D HN 0.194 nan 8.370 nan 0.000 0.456 68 A N 0.490 123.268 122.820 -0.069 0.000 1.940 68 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 68 A C 2.302 179.857 177.584 -0.047 0.000 1.176 68 A CA 2.492 54.492 52.037 -0.061 0.000 0.631 68 A CB -0.854 18.141 19.000 -0.009 0.000 0.814 68 A HN 0.328 nan 8.150 nan 0.000 0.446 69 A N -0.158 122.643 122.820 -0.031 0.000 1.832 69 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 69 A C 2.095 179.668 177.584 -0.018 0.000 1.204 69 A CA 1.803 53.828 52.037 -0.021 0.000 0.606 69 A CB -0.605 18.387 19.000 -0.013 0.000 0.849 69 A HN 0.520 nan 8.150 nan 0.000 0.445 70 K N 0.067 120.455 120.400 -0.020 0.000 2.144 70 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 70 K C 1.952 178.551 176.600 -0.001 0.000 1.047 70 K CA 2.064 58.343 56.287 -0.012 0.000 0.927 70 K CB -0.183 32.303 32.500 -0.022 0.000 0.716 70 K HN 0.479 nan 8.250 nan 0.000 0.454 71 K N -0.272 120.116 120.400 -0.020 0.000 2.007 71 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 71 K C 2.134 178.753 176.600 0.033 0.000 1.047 71 K CA 1.127 57.412 56.287 -0.003 0.000 0.937 71 K CB -0.167 32.290 32.500 -0.072 0.000 0.718 71 K HN 0.215 nan 8.250 nan 0.000 0.438 72 A N 1.171 123.961 122.820 -0.050 0.000 2.178 72 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 72 A C 1.969 179.583 177.584 0.050 0.000 1.157 72 A CA 1.080 53.065 52.037 -0.087 0.000 0.689 72 A CB -0.403 18.534 19.000 -0.106 0.000 0.787 72 A HN 0.174 nan 8.150 nan 0.000 0.465 73 M N -0.609 119.028 119.600 0.061 0.000 2.132 73 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 73 M C 2.551 178.915 176.300 0.107 0.000 1.065 73 M CA 1.579 56.918 55.300 0.066 0.000 1.122 73 M CB -1.405 31.218 32.600 0.037 0.000 1.365 73 M HN 0.489 nan 8.290 nan 0.000 0.411 74 A N -0.510 122.399 122.820 0.149 0.000 1.940 74 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 74 A C 1.535 179.197 177.584 0.130 0.000 1.176 74 A CA 1.410 53.519 52.037 0.120 0.000 0.631 74 A CB -1.151 17.911 19.000 0.103 0.000 0.814 74 A HN 0.510 nan 8.150 nan 0.000 0.446 75 Y N 0.094 120.391 120.300 -0.004 0.000 2.542 75 Y HA 0.318 4.868 4.550 -0.000 0.000 0.326 75 Y C 1.711 177.613 175.900 0.002 0.000 1.218 75 Y CA -0.149 57.952 58.100 0.001 0.000 1.277 75 Y CB -1.000 37.464 38.460 0.006 0.000 1.064 75 Y HN 0.449 nan 8.280 nan 0.000 0.499 76 G N 0.464 109.348 108.800 0.139 0.000 2.272 76 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.280 76 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.280 76 G C 0.021 174.963 174.900 0.071 0.000 1.067 76 G CA 0.003 45.151 45.100 0.079 0.000 0.902 76 G HN 0.225 nan 8.290 nan 0.000 0.500 77 M N 0.259 119.903 119.600 0.072 0.000 2.200 77 M HA 0.428 4.908 4.480 -0.000 0.000 0.355 77 M C 1.215 177.531 176.300 0.028 0.000 1.283 77 M CA 0.124 55.450 55.300 0.043 0.000 1.124 77 M CB 0.893 33.508 32.600 0.025 0.000 1.625 77 M HN 0.293 nan 8.290 nan 0.000 0.463 78 Q N 1.730 121.542 119.800 0.020 0.000 2.514 78 Q HA 0.314 4.654 4.340 -0.000 0.000 0.191 78 Q C 0.084 176.088 176.000 0.006 0.000 0.968 78 Q CA 0.699 56.510 55.803 0.013 0.000 0.852 78 Q CB -0.305 28.441 28.738 0.013 0.000 1.051 78 Q HN 0.811 nan 8.270 nan 0.000 0.604 79 S N 0.478 116.180 115.700 0.004 0.000 2.664 79 S HA 0.754 5.224 4.470 -0.000 0.000 0.304 79 S C -0.070 174.526 174.600 -0.008 0.000 1.099 79 S CA -0.556 57.642 58.200 -0.003 0.000 1.003 79 S CB 1.988 65.185 63.200 -0.004 0.000 1.092 79 S HN 0.228 nan 8.310 nan 0.000 0.525 80 V N -1.915 117.989 119.914 -0.017 0.000 3.178 80 V HA 0.701 4.821 4.120 -0.000 0.000 0.302 80 V C -2.091 173.977 176.094 -0.044 0.000 1.262 80 V CA -1.091 61.192 62.300 -0.029 0.000 1.030 80 V CB 1.605 33.410 31.823 -0.029 0.000 1.074 80 V HN 0.823 nan 8.190 nan 0.000 0.438 81 D N 1.206 121.565 120.400 -0.069 0.000 2.217 81 D HA 0.664 5.304 4.640 -0.000 0.000 0.243 81 D C -0.369 175.850 176.300 -0.134 0.000 1.054 81 D CA -0.146 53.801 54.000 -0.087 0.000 0.838 81 D CB 2.021 42.767 40.800 -0.091 0.000 1.162 81 D HN 0.649 nan 8.370 nan 0.000 0.472 82 V N 3.640 123.489 119.914 -0.108 0.000 2.509 82 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 82 V C 0.190 176.195 176.094 -0.148 0.000 1.047 82 V CA -0.432 61.796 62.300 -0.120 0.000 0.952 82 V CB 1.057 32.843 31.823 -0.062 0.000 0.988 82 V HN 0.462 nan 8.190 nan 0.000 0.469 83 I N 5.375 125.828 120.570 -0.196 0.000 2.497 83 I HA 0.399 4.569 4.170 -0.000 0.000 0.284 83 I C -0.474 175.633 176.117 -0.016 0.000 1.060 83 I CA -0.707 60.500 61.300 -0.156 0.000 1.071 83 I CB 1.966 39.750 38.000 -0.361 0.000 1.216 83 I HN 0.484 nan 8.210 nan 0.000 0.442 84 V N 3.282 123.211 119.914 0.025 0.000 2.713 84 V HA 0.722 4.842 4.120 -0.000 0.000 0.307 84 V C -0.326 175.821 176.094 0.089 0.000 1.052 84 V CA -0.645 61.693 62.300 0.063 0.000 0.967 84 V CB 1.874 33.712 31.823 0.026 0.000 1.019 84 V HN 0.751 nan 8.190 nan 0.000 0.459 85 R N 1.961 122.525 120.500 0.107 0.000 2.574 85 R HA 0.697 5.037 4.340 -0.000 0.000 0.288 85 R C 0.034 176.331 176.300 -0.005 0.000 1.004 85 R CA -0.021 56.141 56.100 0.103 0.000 0.895 85 R CB 1.872 32.309 30.300 0.229 0.000 1.191 85 R HN 1.798 nan 8.270 nan 0.000 0.444 86 G N 1.619 110.413 108.800 -0.010 0.000 2.778 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 86 G C -0.328 174.497 174.900 -0.127 0.000 1.309 86 G CA -0.703 44.364 45.100 -0.056 0.000 0.904 86 G HN 0.489 nan 8.290 nan 0.000 0.593 87 T N 1.053 115.522 114.554 -0.142 0.000 2.900 87 T HA 0.635 4.985 4.350 -0.000 0.000 0.307 87 T C 0.968 175.344 174.700 -0.540 0.000 1.065 87 T CA 1.019 62.973 62.100 -0.244 0.000 1.105 87 T CB 1.450 70.227 68.868 -0.151 0.000 0.979 87 T HN 2.063 nan 8.240 nan 0.000 0.544 88 G N -0.641 107.909 108.800 -0.417 0.000 2.596 88 G HA2 0.518 4.478 3.960 -0.000 0.000 0.296 88 G HA3 0.518 4.478 3.960 -0.000 0.000 0.296 88 G C 0.495 175.264 174.900 -0.219 0.000 1.513 88 G CA -0.143 44.696 45.100 -0.434 0.000 0.851 88 G HN 0.729 nan 8.290 nan 0.000 0.548 89 A N 0.051 122.771 122.820 -0.166 0.000 2.042 89 A HA 0.181 4.501 4.320 -0.000 0.000 0.222 89 A C 2.208 179.763 177.584 -0.050 0.000 1.167 89 A CA 2.822 54.812 52.037 -0.077 0.000 0.649 89 A CB -0.272 18.702 19.000 -0.043 0.000 0.809 89 A HN 1.838 nan 8.150 nan 0.000 0.457 90 G N -2.150 106.616 108.800 -0.056 0.000 3.277 90 G HA2 0.103 4.063 3.960 -0.000 0.000 0.243 90 G HA3 0.103 4.063 3.960 -0.000 0.000 0.243 90 G C 1.280 176.162 174.900 -0.031 0.000 1.107 90 G CA 0.355 45.441 45.100 -0.025 0.000 0.771 90 G HN 0.315 nan 8.290 nan 0.000 0.544 91 R N 0.777 121.239 120.500 -0.062 0.000 2.133 91 R HA -0.133 4.207 4.340 -0.000 0.000 0.247 91 R C 1.857 178.140 176.300 -0.028 0.000 1.151 91 R CA 1.667 57.732 56.100 -0.058 0.000 0.971 91 R CB -0.002 30.245 30.300 -0.088 0.000 0.866 91 R HN 0.311 nan 8.270 nan 0.000 0.447 92 E N -0.282 119.906 120.200 -0.021 0.000 2.190 92 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 92 E C 1.846 178.447 176.600 0.002 0.000 0.978 92 E CA 0.571 56.966 56.400 -0.009 0.000 0.839 92 E CB 0.080 29.776 29.700 -0.007 0.000 0.787 92 E HN 0.199 nan 8.360 nan 0.000 0.473 93 Q N -0.144 119.661 119.800 0.008 0.000 2.291 93 Q HA 0.018 4.357 4.340 -0.000 0.000 0.205 93 Q C 1.948 177.957 176.000 0.013 0.000 0.970 93 Q CA 1.055 56.869 55.803 0.019 0.000 0.876 93 Q CB -0.379 28.378 28.738 0.032 0.000 0.935 93 Q HN 0.288 nan 8.270 nan 0.000 0.455 94 A N 1.739 124.564 122.820 0.009 0.000 1.851 94 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 94 A C 1.996 179.585 177.584 0.009 0.000 1.195 94 A CA 1.789 53.833 52.037 0.013 0.000 0.622 94 A CB -0.602 18.408 19.000 0.016 0.000 0.831 94 A HN 0.343 nan 8.150 nan 0.000 0.444 95 I N -1.000 119.573 120.570 0.005 0.000 2.086 95 I HA -0.177 3.993 4.170 -0.000 0.000 0.233 95 I C 2.360 178.479 176.117 0.003 0.000 1.060 95 I CA 1.671 62.971 61.300 0.001 0.000 1.326 95 I CB -1.979 36.020 38.000 -0.003 0.000 1.067 95 I HN 0.282 nan 8.210 nan 0.000 0.398 96 R N 1.377 121.881 120.500 0.005 0.000 2.165 96 R HA -0.230 4.110 4.340 -0.000 0.000 0.254 96 R C 2.411 178.718 176.300 0.012 0.000 1.153 96 R CA 2.166 58.271 56.100 0.009 0.000 0.971 96 R CB -0.739 29.569 30.300 0.013 0.000 0.878 96 R HN 0.604 nan 8.270 nan 0.000 0.449 97 A N 0.819 123.648 122.820 0.014 0.000 1.897 97 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 97 A C 2.150 179.739 177.584 0.008 0.000 1.181 97 A CA 0.896 52.941 52.037 0.014 0.000 0.620 97 A CB -0.345 18.664 19.000 0.014 0.000 0.821 97 A HN 0.192 nan 8.150 nan 0.000 0.443 98 L N -0.267 120.959 121.223 0.004 0.000 2.275 98 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 98 L C 2.679 179.549 176.870 -0.000 0.000 1.119 98 L CA 0.506 55.346 54.840 0.000 0.000 0.790 98 L CB -0.425 41.633 42.059 -0.002 0.000 0.919 98 L HN 0.427 nan 8.230 nan 0.000 0.443 99 Q N 0.805 120.605 119.800 0.001 0.000 1.921 99 Q HA -0.096 4.244 4.340 -0.000 0.000 0.208 99 Q C 1.195 177.196 176.000 0.002 0.000 0.994 99 Q CA 1.535 57.339 55.803 0.001 0.000 0.857 99 Q CB -0.646 28.094 28.738 0.003 0.000 0.925 99 Q HN 0.412 nan 8.270 nan 0.000 0.421 100 A N 1.184 124.007 122.820 0.005 0.000 2.437 100 A HA 0.363 4.683 4.320 -0.000 0.000 0.303 100 A C 0.402 177.990 177.584 0.006 0.000 1.324 100 A CA 0.470 52.510 52.037 0.006 0.000 0.983 100 A CB -0.178 18.827 19.000 0.010 0.000 1.142 100 A HN 0.427 nan 8.150 nan 0.000 0.541 101 S N 0.658 116.360 115.700 0.004 0.000 2.671 101 S HA 0.363 4.833 4.470 -0.000 0.000 0.231 101 S C 1.002 175.603 174.600 0.002 0.000 0.882 101 S CA 0.707 58.908 58.200 0.002 0.000 1.476 101 S CB -0.678 62.522 63.200 -0.000 0.000 1.257 101 S HN 2.422 nan 8.310 nan 0.000 0.633 102 G N 1.486 110.287 108.800 0.003 0.000 2.143 102 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.249 102 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.249 102 G C -0.304 174.598 174.900 0.004 0.000 0.981 102 G CA 0.387 45.489 45.100 0.004 0.000 0.665 102 G HN 0.581 nan 8.290 nan 0.000 0.528 103 L N 0.395 121.619 121.223 0.001 0.000 2.362 103 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 103 L C 0.485 177.354 176.870 -0.002 0.000 0.998 103 L CA -0.698 54.142 54.840 -0.000 0.000 0.820 103 L CB 1.751 43.809 42.059 -0.003 0.000 1.270 103 L HN 0.390 nan 8.230 nan 0.000 0.415 104 Q N 2.286 122.085 119.800 -0.003 0.000 2.296 104 Q HA 0.196 4.536 4.340 -0.000 0.000 0.263 104 Q C 0.240 176.235 176.000 -0.009 0.000 1.026 104 Q CA -0.408 55.392 55.803 -0.004 0.000 0.912 104 Q CB 1.190 29.926 28.738 -0.003 0.000 1.198 104 Q HN 0.562 nan 8.270 nan 0.000 0.407 105 V N 2.539 122.447 119.914 -0.009 0.000 2.588 105 V HA -0.012 4.108 4.120 -0.000 0.000 0.329 105 V C 1.302 177.386 176.094 -0.017 0.000 1.688 105 V CA 0.341 62.633 62.300 -0.014 0.000 1.686 105 V CB -0.890 30.925 31.823 -0.012 0.000 1.383 105 V HN 0.879 nan 8.190 nan 0.000 0.492 106 K N 0.790 121.180 120.400 -0.017 0.000 2.334 106 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 106 K C 0.824 177.412 176.600 -0.021 0.000 1.043 106 K CA 1.633 57.910 56.287 -0.017 0.000 0.933 106 K CB -0.039 32.451 32.500 -0.017 0.000 0.734 106 K HN 0.788 nan 8.250 nan 0.000 0.479 107 S N -1.889 113.795 115.700 -0.027 0.000 2.633 107 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 107 S C -1.975 172.603 174.600 -0.037 0.000 1.112 107 S CA -1.015 57.167 58.200 -0.030 0.000 0.828 107 S CB 0.725 63.905 63.200 -0.033 0.000 1.086 107 S HN 0.130 nan 8.310 nan 0.000 0.461 108 I N 2.205 122.755 120.570 -0.033 0.000 2.607 108 I HA 0.652 4.822 4.170 -0.000 0.000 0.290 108 I C -1.231 174.868 176.117 -0.029 0.000 1.129 108 I CA -0.737 60.543 61.300 -0.034 0.000 1.042 108 I CB 2.155 40.141 38.000 -0.022 0.000 1.242 108 I HN 0.444 nan 8.210 nan 0.000 0.421 109 V N 3.319 123.213 119.914 -0.034 0.000 3.012 109 V HA 0.317 4.437 4.120 -0.000 0.000 0.307 109 V C -1.335 174.755 176.094 -0.008 0.000 1.166 109 V CA -0.611 61.677 62.300 -0.020 0.000 0.974 109 V CB 2.615 34.423 31.823 -0.025 0.000 1.040 109 V HN 0.734 nan 8.190 nan 0.000 0.428 110 D N 1.664 122.069 120.400 0.008 0.000 2.473 110 D HA 0.327 4.967 4.640 -0.000 0.000 0.226 110 D C -0.191 176.132 176.300 0.037 0.000 1.089 110 D CA -0.104 53.909 54.000 0.022 0.000 0.883 110 D CB 1.031 41.843 40.800 0.019 0.000 1.029 110 D HN 0.559 nan 8.370 nan 0.000 0.517 111 D N 2.757 123.190 120.400 0.055 0.000 2.561 111 D HA 0.052 4.692 4.640 -0.000 0.000 0.232 111 D C -0.337 176.013 176.300 0.083 0.000 1.198 111 D CA -0.223 53.820 54.000 0.072 0.000 0.826 111 D CB -0.132 40.725 40.800 0.094 0.000 0.992 111 D HN 0.222 nan 8.370 nan 0.000 0.490 112 T N 3.181 117.779 114.554 0.072 0.000 2.905 112 T HA 0.084 4.434 4.350 -0.000 0.000 0.299 112 T C -2.175 172.570 174.700 0.074 0.000 1.024 112 T CA -0.567 61.578 62.100 0.075 0.000 1.151 112 T CB 0.892 69.796 68.868 0.060 0.000 0.987 112 T HN 0.266 nan 8.240 nan 0.000 0.535 113 P HA 0.374 nan 4.420 nan 0.000 0.276 113 P C -1.081 176.254 177.300 0.058 0.000 1.235 113 P CA -0.337 62.799 63.100 0.060 0.000 0.772 113 P CB 0.979 32.714 31.700 0.058 0.000 0.871 114 V N 5.650 125.592 119.914 0.047 0.000 2.668 114 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 114 V C -2.354 173.752 176.094 0.020 0.000 1.071 114 V CA -1.837 60.499 62.300 0.060 0.000 0.894 114 V CB 2.160 34.042 31.823 0.099 0.000 1.008 114 V HN 0.587 nan 8.190 nan 0.000 0.425 115 P HA 0.462 nan 4.420 nan 0.000 0.281 115 P C -0.937 176.411 177.300 0.079 0.000 1.249 115 P CA -0.292 62.773 63.100 -0.058 0.000 0.810 115 P CB 0.763 32.450 31.700 -0.021 0.000 1.008 116 H N 1.142 120.222 119.070 0.016 0.000 2.595 116 H HA 0.267 4.823 4.556 -0.000 0.000 0.264 116 H C -0.077 175.259 175.328 0.013 0.000 1.503 116 H CA -0.617 55.440 56.048 0.015 0.000 1.142 116 H CB -1.409 28.361 29.762 0.012 0.000 1.554 116 H HN 0.568 nan 8.280 nan 0.000 0.501 117 N N -0.034 118.733 118.700 0.111 0.000 2.890 117 N HA -0.116 4.624 4.740 -0.000 0.000 0.257 117 N C 0.877 176.410 175.510 0.038 0.000 1.111 117 N CA 0.098 53.186 53.050 0.064 0.000 0.669 117 N CB -0.544 37.979 38.487 0.060 0.000 0.950 117 N HN 0.642 nan 8.380 nan 0.000 0.568 118 G N -0.057 108.755 108.800 0.019 0.000 3.056 118 G HA2 0.216 4.176 3.960 -0.000 0.000 0.175 118 G HA3 0.216 4.176 3.960 -0.000 0.000 0.175 118 G C 0.544 175.442 174.900 -0.003 0.000 1.894 118 G CA 0.496 45.595 45.100 -0.002 0.000 0.910 118 G HN 0.507 nan 8.290 nan 0.000 0.462 119 C N -0.115 119.178 119.300 -0.013 0.000 2.443 119 C HA 0.632 5.092 4.460 -0.000 0.000 0.369 119 C C 0.962 175.944 174.990 -0.013 0.000 1.241 119 C CA -0.910 58.098 59.018 -0.016 0.000 2.413 119 C CB 0.678 28.402 27.740 -0.028 0.000 2.451 119 C HN 0.682 nan 8.230 nan 0.000 0.595 120 R N 1.448 121.940 120.500 -0.013 0.000 2.734 120 R HA 0.324 4.664 4.340 -0.000 0.000 0.266 120 R C -2.374 173.912 176.300 -0.024 0.000 1.044 120 R CA -0.275 55.819 56.100 -0.009 0.000 1.128 120 R CB 0.015 30.309 30.300 -0.009 0.000 1.010 120 R HN 0.552 nan 8.270 nan 0.000 0.461 121 P HA 0.295 nan 4.420 nan 0.000 0.286 121 P C -1.130 176.136 177.300 -0.056 0.000 1.292 121 P CA -0.802 62.269 63.100 -0.049 0.000 0.842 121 P CB 0.747 32.454 31.700 0.012 0.000 1.207 122 K N 0.193 120.516 120.400 -0.128 0.000 2.187 122 K HA 0.035 4.355 4.320 -0.000 0.000 0.247 122 K C 1.267 177.882 176.600 0.024 0.000 1.019 122 K CA -0.025 56.214 56.287 -0.080 0.000 0.893 122 K CB 0.274 32.685 32.500 -0.150 0.000 1.025 122 K HN 0.359 nan 8.250 nan 0.000 0.500 123 K N 1.611 122.032 120.400 0.036 0.000 2.217 123 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 123 K C 1.789 178.449 176.600 0.100 0.000 1.051 123 K CA 1.272 57.592 56.287 0.056 0.000 0.952 123 K CB 0.144 32.662 32.500 0.031 0.000 0.736 123 K HN 0.360 nan 8.250 nan 0.000 0.453 124 K N -0.109 120.385 120.400 0.158 0.000 2.063 124 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 124 K C 1.333 178.071 176.600 0.230 0.000 1.048 124 K CA 1.456 57.865 56.287 0.203 0.000 0.928 124 K CB -0.049 32.641 32.500 0.317 0.000 0.713 124 K HN 0.091 nan 8.250 nan 0.000 0.442 125 F N 0.549 120.467 119.950 -0.054 0.000 2.789 125 F HA 0.168 4.695 4.527 -0.000 0.000 0.300 125 F C 1.713 177.492 175.800 -0.035 0.000 1.132 125 F CA 0.213 58.181 58.000 -0.055 0.000 1.404 125 F CB 0.012 38.979 39.000 -0.055 0.000 1.114 125 F HN -0.112 nan 8.300 nan 0.000 0.584 126 R N 0.475 121.070 120.500 0.159 0.000 2.346 126 R HA -0.029 4.311 4.340 -0.000 0.000 0.199 126 R C 1.672 177.999 176.300 0.045 0.000 1.015 126 R CA 0.067 56.216 56.100 0.082 0.000 1.058 126 R CB -0.097 30.236 30.300 0.055 0.000 0.921 126 R HN 0.114 nan 8.270 nan 0.000 0.475 127 K N 0.601 121.019 120.400 0.030 0.000 2.286 127 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 127 K C 0.804 177.407 176.600 0.004 0.000 1.045 127 K CA 0.684 56.971 56.287 0.001 0.000 0.935 127 K CB -0.088 32.394 32.500 -0.032 0.000 0.737 127 K HN 0.111 nan 8.250 nan 0.000 0.460 128 A N 1.017 123.847 122.820 0.017 0.000 2.309 128 A HA 0.342 4.662 4.320 -0.000 0.000 0.298 128 A C 0.189 177.786 177.584 0.022 0.000 1.165 128 A CA -0.301 51.747 52.037 0.018 0.000 0.821 128 A CB 1.003 20.018 19.000 0.026 0.000 1.102 128 A HN 0.103 nan 8.150 nan 0.000 0.500 129 S N 0.000 115.710 115.700 0.016 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.015 0.000 1.107 129 S CB 0.000 63.206 63.200 0.010 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517