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 1nmn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGTLLAFDFG TKSIGVAVGQ RITGTARPLP AIKAQDGTPD WNIIERLLKE DATA SEQUENCE WQPDEIIVGL PLNMDGTEQP LTARARKFAN RIHGRFGVEV KLHDERLSTX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXV DSASAVIILE SYFEQGY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.065 0.000 1.055 2 S CA 0.000 58.236 58.200 0.059 0.000 1.107 2 S CB 0.000 63.245 63.200 0.075 0.000 0.593 3 G N 1.235 110.074 108.800 0.066 0.000 2.155 3 G HA2 -0.225 3.736 3.960 0.001 0.000 0.257 3 G HA3 -0.225 3.736 3.960 0.001 0.000 0.257 3 G C 0.113 175.064 174.900 0.085 0.000 0.983 3 G CA 0.668 45.807 45.100 0.065 0.000 0.676 3 G HN 0.997 nan 8.290 nan 0.000 0.528 4 T N 0.583 115.197 114.554 0.100 0.000 2.902 4 T HA 0.698 5.049 4.350 0.001 0.000 0.283 4 T C 0.231 174.986 174.700 0.091 0.000 1.009 4 T CA -0.294 61.872 62.100 0.111 0.000 1.051 4 T CB 1.737 70.700 68.868 0.159 0.000 0.999 4 T HN 0.322 nan 8.240 nan 0.000 0.474 5 L N 2.821 124.080 121.223 0.059 0.000 2.370 5 L HA 0.634 4.975 4.340 0.001 0.000 0.266 5 L C -0.833 175.949 176.870 -0.146 0.000 1.002 5 L CA -1.011 53.820 54.840 -0.016 0.000 0.818 5 L CB 1.797 43.851 42.059 -0.008 0.000 1.325 5 L HN 0.351 nan 8.230 nan 0.000 0.418 6 L N 1.785 122.890 121.223 -0.196 0.000 2.330 6 L HA 0.887 5.227 4.340 0.001 0.000 0.271 6 L C -0.281 176.341 176.870 -0.414 0.000 1.013 6 L CA -0.571 54.044 54.840 -0.375 0.000 0.816 6 L CB 2.079 43.901 42.059 -0.395 0.000 1.287 6 L HN 0.713 nan 8.230 nan 0.000 0.435 7 A N 2.005 124.483 122.820 -0.569 0.000 2.414 7 A HA 0.845 5.166 4.320 0.001 0.000 0.306 7 A C -1.505 175.742 177.584 -0.562 0.000 1.054 7 A CA -0.337 51.449 52.037 -0.418 0.000 0.724 7 A CB 1.089 19.887 19.000 -0.337 0.000 1.267 7 A HN 0.473 nan 8.150 nan 0.000 0.418 8 F N 0.615 120.561 119.950 -0.007 0.000 2.520 8 F HA 0.514 5.042 4.527 0.001 0.000 0.322 8 F C -0.141 175.662 175.800 0.006 0.000 1.103 8 F CA -0.278 57.731 58.000 0.015 0.000 0.926 8 F CB 2.508 41.622 39.000 0.191 0.000 1.154 8 F HN 0.613 nan 8.300 nan 0.000 0.453 9 D N 2.867 123.336 120.400 0.115 0.000 2.440 9 D HA 0.282 4.922 4.640 0.001 0.000 0.252 9 D C -0.834 175.466 176.300 0.001 0.000 1.180 9 D CA -0.243 53.800 54.000 0.071 0.000 0.894 9 D CB 0.492 41.299 40.800 0.012 0.000 1.111 9 D HN 0.214 nan 8.370 nan 0.000 0.544 10 F N 2.464 122.364 119.950 -0.084 0.000 2.595 10 F HA 0.428 4.955 4.527 0.000 0.000 0.359 10 F C 1.395 177.138 175.800 -0.095 0.000 1.147 10 F CA 1.379 59.285 58.000 -0.158 0.000 1.341 10 F CB 0.945 39.848 39.000 -0.162 0.000 1.104 10 F HN 0.406 nan 8.300 nan 0.000 0.603 11 G N 0.580 109.364 108.800 -0.027 0.000 2.694 11 G HA2 0.373 4.334 3.960 0.001 0.000 0.290 11 G HA3 0.373 4.334 3.960 0.001 0.000 0.290 11 G C 0.300 175.232 174.900 0.055 0.000 1.386 11 G CA -0.102 45.004 45.100 0.011 0.000 0.872 11 G HN 0.677 nan 8.290 nan 0.000 0.475 12 T N -2.166 112.412 114.554 0.040 0.000 2.803 12 T HA -0.107 4.244 4.350 0.001 0.000 0.269 12 T C 1.279 175.989 174.700 0.017 0.000 1.052 12 T CA 1.938 64.064 62.100 0.043 0.000 1.136 12 T CB -0.226 68.656 68.868 0.024 0.000 0.864 12 T HN 0.706 nan 8.240 nan 0.000 0.467 13 K N -0.661 119.723 120.400 -0.026 0.000 2.665 13 K HA 0.512 4.833 4.320 0.001 0.000 0.194 13 K C -0.290 176.252 176.600 -0.096 0.000 1.135 13 K CA -0.584 55.675 56.287 -0.047 0.000 1.089 13 K CB 0.793 33.276 32.500 -0.029 0.000 0.817 13 K HN 0.164 nan 8.250 nan 0.000 0.506 14 S N 0.796 116.403 115.700 -0.156 0.000 2.578 14 S HA 0.425 4.896 4.470 0.001 0.000 0.285 14 S C -1.738 172.682 174.600 -0.299 0.000 1.126 14 S CA -0.771 57.315 58.200 -0.190 0.000 0.878 14 S CB 0.982 64.111 63.200 -0.118 0.000 1.091 14 S HN 0.330 nan 8.310 nan 0.000 0.450 15 I N 3.857 124.216 120.570 -0.352 0.000 2.354 15 I HA 0.421 4.592 4.170 0.001 0.000 0.286 15 I C 1.191 177.195 176.117 -0.188 0.000 1.007 15 I CA -0.732 60.314 61.300 -0.422 0.000 1.167 15 I CB 1.294 38.915 38.000 -0.632 0.000 1.320 15 I HN 0.771 nan 8.210 nan 0.000 0.458 16 G N 5.500 114.216 108.800 -0.139 0.000 2.554 16 G HA2 0.430 4.390 3.960 0.001 0.000 0.238 16 G HA3 0.430 4.390 3.960 0.001 0.000 0.238 16 G C -0.454 174.385 174.900 -0.102 0.000 1.259 16 G CA -0.066 44.973 45.100 -0.102 0.000 0.843 16 G HN 0.391 nan 8.290 nan 0.000 0.582 17 V N 0.441 120.252 119.914 -0.171 0.000 2.733 17 V HA 0.761 4.882 4.120 0.001 0.000 0.306 17 V C 0.110 176.003 176.094 -0.336 0.000 1.084 17 V CA -0.551 61.553 62.300 -0.326 0.000 0.905 17 V CB 1.303 32.963 31.823 -0.272 0.000 1.010 17 V HN 1.280 nan 8.190 nan 0.000 0.424 18 A N 3.256 125.821 122.820 -0.425 0.000 2.454 18 A HA 0.967 5.288 4.320 0.001 0.000 0.302 18 A C -1.359 175.959 177.584 -0.443 0.000 1.079 18 A CA -0.788 51.033 52.037 -0.360 0.000 0.731 18 A CB 2.294 21.126 19.000 -0.281 0.000 1.299 18 A HN 1.186 nan 8.150 nan 0.000 0.413 19 V N 0.679 120.339 119.914 -0.424 0.000 2.735 19 V HA 0.930 5.050 4.120 0.001 0.000 0.310 19 V C 0.170 176.114 176.094 -0.250 0.000 1.061 19 V CA 0.705 62.727 62.300 -0.463 0.000 0.913 19 V CB 1.862 33.171 31.823 -0.858 0.000 1.005 19 V HN 1.848 nan 8.190 nan 0.000 0.428 20 G N 4.410 113.141 108.800 -0.115 0.000 2.663 20 G HA2 0.613 4.573 3.960 0.001 0.000 0.299 20 G HA3 0.613 4.573 3.960 0.001 0.000 0.299 20 G C -1.886 173.112 174.900 0.162 0.000 1.372 20 G CA -0.607 44.537 45.100 0.073 0.000 0.781 20 G HN 0.678 nan 8.290 nan 0.000 0.491 21 Q N -0.640 119.274 119.800 0.191 0.000 2.331 21 Q HA 0.380 4.721 4.340 0.001 0.000 0.272 21 Q C 0.677 176.573 176.000 -0.173 0.000 1.062 21 Q CA -0.910 54.939 55.803 0.078 0.000 0.806 21 Q CB 3.234 31.980 28.738 0.014 0.000 1.312 21 Q HN 0.542 nan 8.270 nan 0.000 0.431 22 R N 0.937 121.369 120.500 -0.115 0.000 2.096 22 R HA -0.088 4.253 4.340 0.001 0.000 0.235 22 R C 1.744 177.866 176.300 -0.297 0.000 1.127 22 R CA 1.443 57.367 56.100 -0.294 0.000 0.968 22 R CB -0.082 30.201 30.300 -0.028 0.000 0.861 22 R HN 0.632 nan 8.270 nan 0.000 0.440 23 I N 0.150 120.622 120.570 -0.163 0.000 2.454 23 I HA -0.214 3.957 4.170 0.001 0.000 0.254 23 I C 2.295 178.322 176.117 -0.149 0.000 1.156 23 I CA 1.603 62.829 61.300 -0.122 0.000 1.433 23 I CB -0.397 37.566 38.000 -0.062 0.000 1.082 23 I HN 0.305 nan 8.210 nan 0.000 0.432 24 T N -2.918 111.522 114.554 -0.189 0.000 2.990 24 T HA 0.270 4.620 4.350 0.001 0.000 0.250 24 T C 1.612 176.169 174.700 -0.237 0.000 1.041 24 T CA 0.505 62.507 62.100 -0.163 0.000 1.010 24 T CB 0.612 69.422 68.868 -0.096 0.000 1.003 24 T HN 0.448 nan 8.240 nan 0.000 0.499 25 G N 1.293 109.798 108.800 -0.493 0.000 2.168 25 G HA2 -0.223 3.737 3.960 0.001 0.000 0.257 25 G HA3 -0.223 3.737 3.960 0.001 0.000 0.257 25 G C 0.121 174.927 174.900 -0.156 0.000 0.997 25 G CA 0.590 45.352 45.100 -0.564 0.000 0.708 25 G HN 0.869 nan 8.290 nan 0.000 0.520 26 T N -0.670 113.856 114.554 -0.046 0.000 2.916 26 T HA 0.884 5.234 4.350 0.001 0.000 0.292 26 T C -0.014 174.814 174.700 0.214 0.000 1.055 26 T CA 0.166 62.340 62.100 0.124 0.000 1.009 26 T CB 2.310 71.197 68.868 0.030 0.000 1.118 26 T HN 1.557 nan 8.240 nan 0.000 0.497 27 A N 1.701 124.592 122.820 0.118 0.000 2.556 27 A HA 0.938 5.258 4.320 0.001 0.000 0.294 27 A C -0.953 176.607 177.584 -0.040 0.000 1.091 27 A CA -1.173 50.882 52.037 0.030 0.000 0.704 27 A CB 1.587 20.571 19.000 -0.025 0.000 1.300 27 A HN 0.958 nan 8.150 nan 0.000 0.406 28 R N 0.524 120.964 120.500 -0.100 0.000 2.740 28 R HA 0.749 5.090 4.340 0.001 0.000 0.273 28 R C -3.196 173.010 176.300 -0.157 0.000 0.998 28 R CA -1.811 54.224 56.100 -0.107 0.000 0.900 28 R CB 2.101 32.346 30.300 -0.091 0.000 1.223 28 R HN 0.470 nan 8.270 nan 0.000 0.466 29 P HA 0.218 nan 4.420 nan 0.000 0.277 29 P C -1.115 176.091 177.300 -0.157 0.000 1.240 29 P CA -0.477 62.535 63.100 -0.146 0.000 0.798 29 P CB 1.055 32.694 31.700 -0.102 0.000 0.979 30 L N 3.395 124.512 121.223 -0.178 0.000 2.301 30 L HA 0.606 4.947 4.340 0.001 0.000 0.264 30 L C -2.377 174.434 176.870 -0.098 0.000 1.016 30 L CA -2.630 52.119 54.840 -0.151 0.000 0.821 30 L CB 1.165 43.083 42.059 -0.236 0.000 1.346 30 L HN 0.234 nan 8.230 nan 0.000 0.429 31 P HA 0.187 nan 4.420 nan 0.000 0.267 31 P C -0.959 176.311 177.300 -0.051 0.000 1.205 31 P CA -0.136 62.940 63.100 -0.039 0.000 0.765 31 P CB 0.468 32.161 31.700 -0.011 0.000 0.828 32 A N 4.249 127.033 122.820 -0.060 0.000 2.386 32 A HA 0.303 4.623 4.320 0.001 0.000 0.246 32 A C 0.207 177.753 177.584 -0.065 0.000 1.089 32 A CA -0.148 51.846 52.037 -0.072 0.000 0.790 32 A CB -0.256 18.695 19.000 -0.082 0.000 1.042 32 A HN 0.501 nan 8.150 nan 0.000 0.497 33 I N 0.960 121.478 120.570 -0.087 0.000 2.392 33 I HA 0.204 4.374 4.170 0.001 0.000 0.295 33 I C 0.349 176.387 176.117 -0.133 0.000 0.985 33 I CA -0.490 60.751 61.300 -0.097 0.000 1.221 33 I CB 1.516 39.449 38.000 -0.112 0.000 1.366 33 I HN 0.609 nan 8.210 nan 0.000 0.467 34 K N 3.930 124.270 120.400 -0.100 0.000 2.448 34 K HA 0.197 4.518 4.320 0.001 0.000 0.278 34 K C 0.501 177.024 176.600 -0.127 0.000 1.009 34 K CA 0.040 56.272 56.287 -0.093 0.000 0.995 34 K CB 0.853 33.319 32.500 -0.055 0.000 0.917 34 K HN 0.809 nan 8.250 nan 0.000 0.481 35 A N 3.397 126.141 122.820 -0.127 0.000 2.469 35 A HA -0.035 4.285 4.320 0.001 0.000 0.245 35 A C -0.264 177.287 177.584 -0.056 0.000 1.221 35 A CA -0.270 51.683 52.037 -0.140 0.000 0.946 35 A CB 0.122 18.977 19.000 -0.241 0.000 1.049 35 A HN 0.838 nan 8.150 nan 0.000 0.529 36 Q N 1.305 121.088 119.800 -0.028 0.000 2.740 36 Q HA -0.240 4.101 4.340 0.001 0.000 0.132 36 Q C -0.992 175.026 176.000 0.031 0.000 1.427 36 Q CA 1.338 57.144 55.803 0.005 0.000 0.563 36 Q CB -1.469 27.277 28.738 0.014 0.000 0.722 36 Q HN 0.662 nan 8.270 nan 0.000 0.328 37 D N 1.368 121.790 120.400 0.036 0.000 3.012 37 D HA -0.242 4.399 4.640 0.001 0.000 0.222 37 D C 0.965 177.324 176.300 0.098 0.000 1.167 37 D CA 1.683 55.718 54.000 0.058 0.000 0.854 37 D CB -1.562 39.272 40.800 0.056 0.000 1.107 37 D HN 1.211 nan 8.370 nan 0.000 0.421 38 G N -0.917 107.947 108.800 0.107 0.000 2.176 38 G HA2 -0.305 3.655 3.960 0.001 0.000 0.253 38 G HA3 -0.305 3.655 3.960 0.001 0.000 0.253 38 G C 0.368 175.405 174.900 0.228 0.000 0.979 38 G CA 0.633 45.876 45.100 0.237 0.000 0.641 38 G HN 0.450 nan 8.290 nan 0.000 0.530 39 T N 3.815 118.445 114.554 0.125 0.000 2.749 39 T HA 0.599 4.949 4.350 0.001 0.000 0.287 39 T C -2.026 172.684 174.700 0.017 0.000 0.970 39 T CA -0.691 61.494 62.100 0.142 0.000 0.980 39 T CB 2.812 71.784 68.868 0.173 0.000 0.924 39 T HN 0.253 nan 8.240 nan 0.000 0.456 40 P HA 0.316 nan 4.420 nan 0.000 0.284 40 P C -0.987 176.238 177.300 -0.125 0.000 1.287 40 P CA -0.633 62.347 63.100 -0.200 0.000 0.824 40 P CB 0.986 32.446 31.700 -0.399 0.000 1.180 41 D N -0.047 120.301 120.400 -0.087 0.000 2.365 41 D HA 0.057 4.697 4.640 0.001 0.000 0.237 41 D C 0.631 176.928 176.300 -0.004 0.000 1.190 41 D CA -0.300 53.714 54.000 0.024 0.000 0.867 41 D CB -0.168 40.650 40.800 0.030 0.000 1.050 41 D HN 0.205 nan 8.370 nan 0.000 0.491 42 W N 3.238 124.598 121.300 0.099 0.000 2.341 42 W HA -0.128 4.532 4.660 0.000 0.000 0.283 42 W C 1.877 178.480 176.519 0.140 0.000 1.215 42 W CA 0.643 58.068 57.345 0.133 0.000 1.211 42 W CB -0.544 28.991 29.460 0.126 0.000 1.131 42 W HN 0.538 nan 8.180 nan 0.000 0.552 43 N N -0.046 118.808 118.700 0.257 0.000 2.223 43 N HA -0.185 4.555 4.740 0.001 0.000 0.185 43 N C 1.605 177.193 175.510 0.129 0.000 1.016 43 N CA 1.366 54.529 53.050 0.189 0.000 0.863 43 N CB -0.276 38.290 38.487 0.133 0.000 0.983 43 N HN -0.024 nan 8.380 nan 0.000 0.429 44 I N 1.124 121.740 120.570 0.077 0.000 2.252 44 I HA -0.188 3.982 4.170 0.001 0.000 0.245 44 I C 2.034 178.178 176.117 0.045 0.000 1.102 44 I CA 0.998 62.325 61.300 0.045 0.000 1.385 44 I CB -0.972 37.031 38.000 0.006 0.000 1.064 44 I HN 0.160 nan 8.210 nan 0.000 0.414 45 I N 0.922 121.493 120.570 0.001 0.000 2.163 45 I HA -0.282 3.888 4.170 0.001 0.000 0.243 45 I C 2.563 178.663 176.117 -0.028 0.000 1.085 45 I CA 1.440 62.721 61.300 -0.032 0.000 1.347 45 I CB -1.259 36.629 38.000 -0.186 0.000 1.044 45 I HN 0.382 nan 8.210 nan 0.000 0.408 46 E N 1.060 121.325 120.200 0.108 0.000 2.077 46 E HA -0.263 4.087 4.350 0.001 0.000 0.193 46 E C 2.447 179.051 176.600 0.006 0.000 0.989 46 E CA 1.153 57.589 56.400 0.060 0.000 0.800 46 E CB -0.030 29.881 29.700 0.353 0.000 0.746 46 E HN 0.304 nan 8.360 nan 0.000 0.452 47 R N 0.236 120.771 120.500 0.057 0.000 2.081 47 R HA -0.140 4.201 4.340 0.001 0.000 0.235 47 R C 2.483 178.813 176.300 0.050 0.000 1.131 47 R CA 1.312 57.440 56.100 0.046 0.000 0.960 47 R CB -0.233 30.100 30.300 0.056 0.000 0.856 47 R HN 0.246 nan 8.270 nan 0.000 0.436 48 L N 0.428 121.708 121.223 0.095 0.000 2.017 48 L HA -0.218 4.122 4.340 0.001 0.000 0.208 48 L C 2.281 179.271 176.870 0.200 0.000 1.073 48 L CA 0.886 55.856 54.840 0.216 0.000 0.745 48 L CB -0.361 41.839 42.059 0.235 0.000 0.894 48 L HN 0.216 nan 8.230 nan 0.000 0.432 49 L N -0.336 120.905 121.223 0.030 0.000 2.046 49 L HA -0.211 4.129 4.340 0.001 0.000 0.208 49 L C 2.439 179.303 176.870 -0.011 0.000 1.077 49 L CA 1.744 56.564 54.840 -0.033 0.000 0.747 49 L CB -0.671 41.196 42.059 -0.320 0.000 0.896 49 L HN 0.132 nan 8.230 nan 0.000 0.432 50 K N -0.856 119.525 120.400 -0.033 0.000 2.217 50 K HA -0.166 4.155 4.320 0.001 0.000 0.202 50 K C 1.999 178.561 176.600 -0.063 0.000 1.051 50 K CA 0.959 57.232 56.287 -0.024 0.000 0.952 50 K CB 0.075 32.572 32.500 -0.005 0.000 0.736 50 K HN 0.346 nan 8.250 nan 0.000 0.453 51 E N -0.124 120.017 120.200 -0.097 0.000 2.046 51 E HA -0.159 4.192 4.350 0.001 0.000 0.190 51 E C 1.186 177.498 176.600 -0.481 0.000 0.982 51 E CA 1.121 57.337 56.400 -0.307 0.000 0.800 51 E CB 0.055 29.533 29.700 -0.371 0.000 0.756 51 E HN 0.316 nan 8.360 nan 0.000 0.449 52 W N 0.625 121.911 121.300 -0.023 0.000 2.996 52 W HA 0.246 4.906 4.660 0.001 0.000 0.270 52 W C 0.010 176.521 176.519 -0.013 0.000 1.280 52 W CA -0.006 57.326 57.345 -0.021 0.000 1.549 52 W CB 0.368 29.809 29.460 -0.032 0.000 1.079 52 W HN -0.000 nan 8.180 nan 0.000 0.629 53 Q N 0.485 120.366 119.800 0.134 0.000 2.443 53 Q HA -0.188 4.153 4.340 0.001 0.000 0.337 53 Q C -2.358 173.712 176.000 0.117 0.000 1.401 53 Q CA -0.066 55.792 55.803 0.092 0.000 0.943 53 Q CB -1.733 27.035 28.738 0.051 0.000 1.177 53 Q HN 0.126 nan 8.270 nan 0.000 0.394 54 P HA -0.045 nan 4.420 nan 0.000 0.269 54 P C 0.084 177.436 177.300 0.087 0.000 1.209 54 P CA 0.013 63.175 63.100 0.104 0.000 0.776 54 P CB 0.708 32.454 31.700 0.077 0.000 0.876 55 D N 0.873 121.323 120.400 0.083 0.000 2.224 55 D HA -0.057 4.583 4.640 0.001 0.000 0.205 55 D C 0.847 177.196 176.300 0.081 0.000 0.965 55 D CA 1.388 55.437 54.000 0.082 0.000 0.852 55 D CB 0.563 41.413 40.800 0.083 0.000 0.947 55 D HN 0.664 nan 8.370 nan 0.000 0.494 56 E N -0.610 119.630 120.200 0.066 0.000 2.416 56 E HA 0.533 4.884 4.350 0.001 0.000 0.280 56 E C -1.218 175.390 176.600 0.014 0.000 1.055 56 E CA -0.758 55.673 56.400 0.051 0.000 0.825 56 E CB 1.401 31.126 29.700 0.042 0.000 1.312 56 E HN -0.166 nan 8.360 nan 0.000 0.452 57 I N 1.320 121.903 120.570 0.023 0.000 2.509 57 I HA 0.438 4.609 4.170 0.001 0.000 0.293 57 I C -0.693 175.411 176.117 -0.022 0.000 1.020 57 I CA -1.037 60.283 61.300 0.033 0.000 1.088 57 I CB 1.825 39.936 38.000 0.184 0.000 1.267 57 I HN 0.428 nan 8.210 nan 0.000 0.430 58 I N 6.095 126.613 120.570 -0.087 0.000 2.378 58 I HA 0.452 4.622 4.170 0.001 0.000 0.291 58 I C -0.707 175.456 176.117 0.077 0.000 0.992 58 I CA -0.808 60.421 61.300 -0.118 0.000 1.154 58 I CB 1.892 39.663 38.000 -0.381 0.000 1.315 58 I HN 0.141 nan 8.210 nan 0.000 0.448 59 V N 4.551 124.566 119.914 0.167 0.000 2.555 59 V HA 0.565 4.685 4.120 0.001 0.000 0.302 59 V C 0.556 176.785 176.094 0.224 0.000 1.038 59 V CA -0.671 61.796 62.300 0.279 0.000 0.887 59 V CB 1.875 33.912 31.823 0.358 0.000 0.991 59 V HN 0.878 nan 8.190 nan 0.000 0.434 60 G N 3.005 111.937 108.800 0.219 0.000 2.390 60 G HA2 0.500 4.460 3.960 0.001 0.000 0.270 60 G HA3 0.500 4.460 3.960 0.001 0.000 0.270 60 G C -0.991 174.008 174.900 0.166 0.000 1.211 60 G CA -0.233 44.993 45.100 0.209 0.000 0.842 60 G HN 0.582 nan 8.290 nan 0.000 0.519 61 L N 5.028 126.327 121.223 0.128 0.000 2.294 61 L HA 0.476 4.817 4.340 0.001 0.000 0.283 61 L C -2.061 174.838 176.870 0.049 0.000 1.015 61 L CA -2.425 52.458 54.840 0.071 0.000 0.831 61 L CB 1.988 44.072 42.059 0.043 0.000 1.217 61 L HN 0.273 nan 8.230 nan 0.000 0.420 62 P HA 0.106 nan 4.420 nan 0.000 0.244 62 P C -0.896 176.413 177.300 0.014 0.000 1.769 62 P CA -0.239 62.882 63.100 0.036 0.000 1.102 62 P CB 0.370 32.095 31.700 0.041 0.000 1.937 63 L N 2.909 124.135 121.223 0.004 0.000 2.344 63 L HA 0.367 4.707 4.340 0.001 0.000 0.272 63 L C 0.887 177.755 176.870 -0.004 0.000 1.035 63 L CA -0.817 54.019 54.840 -0.006 0.000 0.807 63 L CB 0.539 42.586 42.059 -0.020 0.000 1.237 63 L HN 0.156 nan 8.230 nan 0.000 0.442 64 N N 0.861 119.558 118.700 -0.005 0.000 2.424 64 N HA 0.080 4.820 4.740 0.001 0.000 0.257 64 N C 1.036 176.542 175.510 -0.007 0.000 1.250 64 N CA -0.483 52.566 53.050 -0.002 0.000 0.946 64 N CB 0.409 38.894 38.487 -0.002 0.000 1.175 64 N HN 0.588 nan 8.380 nan 0.000 0.477 65 M N 1.389 120.988 119.600 -0.003 0.000 2.260 65 M HA -0.164 4.317 4.480 0.001 0.000 0.261 65 M C 0.499 176.792 176.300 -0.011 0.000 1.066 65 M CA 1.664 56.961 55.300 -0.005 0.000 1.082 65 M CB -0.374 32.227 32.600 0.002 0.000 1.388 65 M HN 0.643 nan 8.290 nan 0.000 0.419 66 D N -1.818 118.576 120.400 -0.009 0.000 2.328 66 D HA 0.253 4.893 4.640 0.001 0.000 0.221 66 D C 1.494 177.784 176.300 -0.016 0.000 1.072 66 D CA 0.711 54.704 54.000 -0.011 0.000 0.850 66 D CB -0.707 40.088 40.800 -0.008 0.000 0.922 66 D HN 0.524 nan 8.370 nan 0.000 0.516 67 G N 0.252 109.041 108.800 -0.019 0.000 2.217 67 G HA2 -0.290 3.671 3.960 0.001 0.000 0.246 67 G HA3 -0.290 3.671 3.960 0.001 0.000 0.246 67 G C 0.565 175.455 174.900 -0.017 0.000 0.990 67 G CA 0.430 45.516 45.100 -0.023 0.000 0.627 67 G HN 0.721 nan 8.290 nan 0.000 0.522 68 T N 0.189 114.735 114.554 -0.013 0.000 2.898 68 T HA 0.513 4.863 4.350 0.001 0.000 0.301 68 T C 0.356 175.051 174.700 -0.009 0.000 1.049 68 T CA 0.310 62.404 62.100 -0.010 0.000 1.095 68 T CB 1.676 70.540 68.868 -0.007 0.000 0.976 68 T HN 0.860 nan 8.240 nan 0.000 0.539 69 E N 1.567 121.762 120.200 -0.009 0.000 2.250 69 E HA 0.368 4.718 4.350 0.001 0.000 0.269 69 E C -0.509 176.088 176.600 -0.005 0.000 1.018 69 E CA -1.107 55.288 56.400 -0.009 0.000 0.873 69 E CB 1.099 30.791 29.700 -0.012 0.000 1.134 69 E HN 0.635 nan 8.360 nan 0.000 0.403 70 Q N 0.741 120.539 119.800 -0.004 0.000 2.193 70 Q HA 0.174 4.514 4.340 0.001 0.000 0.246 70 Q C -1.829 174.169 176.000 -0.004 0.000 0.959 70 Q CA -2.107 53.696 55.803 -0.000 0.000 0.904 70 Q CB 1.311 30.053 28.738 0.007 0.000 1.238 70 Q HN 0.423 nan 8.270 nan 0.000 0.469 71 P HA -0.215 nan 4.420 nan 0.000 0.218 71 P C 0.689 177.980 177.300 -0.014 0.000 1.154 71 P CA 1.553 64.651 63.100 -0.004 0.000 0.872 71 P CB 0.159 31.862 31.700 0.004 0.000 0.790 72 L N -2.056 119.160 121.223 -0.011 0.000 2.599 72 L HA 0.004 4.345 4.340 0.001 0.000 0.230 72 L C 1.973 178.790 176.870 -0.089 0.000 1.141 72 L CA 0.577 55.393 54.840 -0.040 0.000 0.877 72 L CB -1.091 40.977 42.059 0.016 0.000 1.009 72 L HN 0.035 nan 8.230 nan 0.000 0.447 73 T N 0.624 115.147 114.554 -0.053 0.000 2.635 73 T HA -0.274 4.076 4.350 0.001 0.000 0.267 73 T C 2.149 176.802 174.700 -0.078 0.000 1.040 73 T CA 1.751 63.821 62.100 -0.051 0.000 1.156 73 T CB -0.133 68.719 68.868 -0.027 0.000 0.863 73 T HN 0.518 nan 8.240 nan 0.000 0.430 74 A N 1.667 124.441 122.820 -0.078 0.000 1.908 74 A HA -0.161 4.160 4.320 0.001 0.000 0.218 74 A C 2.397 179.905 177.584 -0.126 0.000 1.181 74 A CA 1.667 53.659 52.037 -0.076 0.000 0.627 74 A CB -0.535 18.432 19.000 -0.054 0.000 0.818 74 A HN 0.446 nan 8.150 nan 0.000 0.445 75 R N -0.666 119.695 120.500 -0.232 0.000 2.075 75 R HA -0.041 4.300 4.340 0.001 0.000 0.232 75 R C 2.538 178.485 176.300 -0.588 0.000 1.126 75 R CA 1.136 56.981 56.100 -0.425 0.000 0.963 75 R CB -0.496 29.408 30.300 -0.661 0.000 0.858 75 R HN 0.515 nan 8.270 nan 0.000 0.435 76 A N 1.455 123.939 122.820 -0.561 0.000 1.883 76 A HA -0.229 4.091 4.320 0.001 0.000 0.217 76 A C 2.165 179.758 177.584 0.016 0.000 1.186 76 A CA 1.612 53.487 52.037 -0.270 0.000 0.624 76 A CB -0.550 18.410 19.000 -0.066 0.000 0.822 76 A HN 0.265 nan 8.150 nan 0.000 0.444 77 R N -0.168 120.321 120.500 -0.017 0.000 2.081 77 R HA -0.137 4.203 4.340 0.001 0.000 0.235 77 R C 2.083 178.416 176.300 0.054 0.000 1.131 77 R CA 1.866 57.985 56.100 0.031 0.000 0.960 77 R CB -0.260 30.042 30.300 0.002 0.000 0.856 77 R HN 0.516 nan 8.270 nan 0.000 0.436 78 K N -0.440 119.981 120.400 0.034 0.000 2.097 78 K HA -0.151 4.170 4.320 0.001 0.000 0.205 78 K C 1.875 178.569 176.600 0.157 0.000 1.050 78 K CA 1.372 57.699 56.287 0.065 0.000 0.938 78 K CB -0.261 32.265 32.500 0.043 0.000 0.718 78 K HN 0.124 nan 8.250 nan 0.000 0.442 79 F N 1.807 121.791 119.950 0.056 0.000 2.095 79 F HA -0.235 4.292 4.527 0.001 0.000 0.298 79 F C 2.164 178.093 175.800 0.215 0.000 1.104 79 F CA 1.468 59.601 58.000 0.221 0.000 1.232 79 F CB -0.510 38.649 39.000 0.264 0.000 0.987 79 F HN -0.020 nan 8.300 nan 0.000 0.475 80 A N 0.698 123.608 122.820 0.149 0.000 1.851 80 A HA -0.241 4.080 4.320 0.001 0.000 0.216 80 A C 2.161 179.764 177.584 0.032 0.000 1.195 80 A CA 1.976 54.047 52.037 0.057 0.000 0.622 80 A CB -1.149 17.923 19.000 0.121 0.000 0.831 80 A HN 0.521 nan 8.150 nan 0.000 0.444 81 N N -0.476 118.254 118.700 0.049 0.000 2.061 81 N HA -0.200 4.540 4.740 0.001 0.000 0.193 81 N C 1.837 177.374 175.510 0.045 0.000 1.030 81 N CA 1.741 54.822 53.050 0.052 0.000 0.856 81 N CB -0.488 38.019 38.487 0.033 0.000 1.023 81 N HN 0.412 nan 8.380 nan 0.000 0.424 82 R N 1.106 121.606 120.500 0.001 0.000 2.105 82 R HA 0.090 4.430 4.340 0.001 0.000 0.239 82 R C 2.143 178.396 176.300 -0.077 0.000 1.135 82 R CA 0.859 56.907 56.100 -0.086 0.000 0.967 82 R CB -0.625 29.606 30.300 -0.115 0.000 0.861 82 R HN 0.306 nan 8.270 nan 0.000 0.442 83 I N -1.095 119.491 120.570 0.027 0.000 2.353 83 I HA -0.215 3.955 4.170 0.001 0.000 0.248 83 I C 2.050 178.309 176.117 0.236 0.000 1.119 83 I CA 1.331 62.753 61.300 0.203 0.000 1.417 83 I CB -0.278 37.747 38.000 0.041 0.000 1.078 83 I HN 0.299 nan 8.210 nan 0.000 0.421 84 H N 0.770 119.871 119.070 0.053 0.000 2.321 84 H HA -0.118 4.439 4.556 0.001 0.000 0.300 84 H C 2.153 177.489 175.328 0.014 0.000 1.087 84 H CA 1.918 57.998 56.048 0.054 0.000 1.319 84 H CB -0.530 29.250 29.762 0.032 0.000 1.379 84 H HN 0.236 nan 8.280 nan 0.000 0.501 85 G N 0.095 108.889 108.800 -0.010 0.000 2.453 85 G HA2 -0.337 3.623 3.960 0.001 0.000 0.215 85 G HA3 -0.337 3.623 3.960 0.001 0.000 0.215 85 G C 1.866 176.630 174.900 -0.226 0.000 1.201 85 G CA 0.787 45.801 45.100 -0.144 0.000 0.784 85 G HN 0.449 nan 8.290 nan 0.000 0.545 86 R N -0.623 119.698 120.500 -0.299 0.000 2.081 86 R HA 0.024 4.364 4.340 0.001 0.000 0.235 86 R C 1.844 177.802 176.300 -0.571 0.000 1.131 86 R CA 1.376 57.158 56.100 -0.530 0.000 0.960 86 R CB -0.278 29.526 30.300 -0.826 0.000 0.856 86 R HN 0.407 nan 8.270 nan 0.000 0.436 87 F N -0.940 118.977 119.950 -0.054 0.000 2.695 87 F HA 0.385 4.912 4.527 0.001 0.000 0.303 87 F C 1.640 177.408 175.800 -0.054 0.000 1.091 87 F CA 0.409 58.395 58.000 -0.024 0.000 1.300 87 F CB 0.885 39.906 39.000 0.036 0.000 1.071 87 F HN 0.294 nan 8.300 nan 0.000 0.578 88 G N 0.719 109.502 108.800 -0.027 0.000 2.220 88 G HA2 -0.323 3.638 3.960 0.001 0.000 0.269 88 G HA3 -0.323 3.638 3.960 0.001 0.000 0.269 88 G C 0.437 175.331 174.900 -0.010 0.000 0.977 88 G CA 0.423 45.447 45.100 -0.127 0.000 0.634 88 G HN 0.357 nan 8.290 nan 0.000 0.539 89 V N 1.317 121.309 119.914 0.130 0.000 2.637 89 V HA 0.487 4.607 4.120 0.001 0.000 0.296 89 V C 0.950 177.230 176.094 0.311 0.000 1.046 89 V CA 0.295 62.705 62.300 0.183 0.000 1.066 89 V CB 1.378 33.304 31.823 0.171 0.000 0.968 89 V HN 0.553 nan 8.190 nan 0.000 0.483 90 E N 4.860 125.209 120.200 0.248 0.000 2.465 90 E HA 0.262 4.612 4.350 0.001 0.000 0.260 90 E C -1.120 175.559 176.600 0.130 0.000 0.980 90 E CA -0.155 56.372 56.400 0.212 0.000 0.927 90 E CB 0.902 30.679 29.700 0.128 0.000 0.934 90 E HN 0.598 nan 8.360 nan 0.000 0.459 91 V N 5.136 125.064 119.914 0.024 0.000 2.656 91 V HA 0.369 4.490 4.120 0.001 0.000 0.307 91 V C -0.472 175.610 176.094 -0.021 0.000 1.051 91 V CA -0.806 61.507 62.300 0.022 0.000 0.893 91 V CB 2.003 33.855 31.823 0.048 0.000 0.999 91 V HN 0.680 nan 8.190 nan 0.000 0.426 92 K N 4.522 124.925 120.400 0.004 0.000 2.345 92 K HA 0.646 4.967 4.320 0.001 0.000 0.255 92 K C -1.298 175.342 176.600 0.067 0.000 0.934 92 K CA -0.652 55.651 56.287 0.027 0.000 0.801 92 K CB 2.430 34.951 32.500 0.034 0.000 1.137 92 K HN 0.486 nan 8.250 nan 0.000 0.424 93 L N 3.146 124.422 121.223 0.087 0.000 2.290 93 L HA 0.220 4.560 4.340 0.001 0.000 0.284 93 L C -0.165 176.800 176.870 0.157 0.000 1.078 93 L CA -0.517 54.390 54.840 0.112 0.000 0.815 93 L CB 0.314 42.414 42.059 0.069 0.000 1.162 93 L HN 0.602 nan 8.230 nan 0.000 0.435 94 H N 2.887 122.017 119.070 0.101 0.000 2.623 94 H HA 0.142 4.698 4.556 0.001 0.000 0.299 94 H C -0.518 174.878 175.328 0.113 0.000 1.052 94 H CA -0.722 55.414 56.048 0.147 0.000 1.231 94 H CB 0.707 30.557 29.762 0.146 0.000 1.389 94 H HN 0.463 nan 8.280 nan 0.000 0.469 95 D N 3.974 124.198 120.400 -0.294 0.000 2.382 95 D HA -0.062 4.578 4.640 0.001 0.000 0.259 95 D C 0.441 176.557 176.300 -0.306 0.000 1.224 95 D CA 0.395 54.265 54.000 -0.216 0.000 0.894 95 D CB 0.733 41.429 40.800 -0.173 0.000 1.127 95 D HN 0.808 nan 8.370 nan 0.000 0.487 96 E N 2.857 122.997 120.200 -0.099 0.000 2.435 96 E HA 0.009 4.359 4.350 0.001 0.000 0.195 96 E C 0.364 176.968 176.600 0.006 0.000 1.029 96 E CA -0.084 56.317 56.400 0.001 0.000 0.865 96 E CB 0.036 29.791 29.700 0.092 0.000 0.833 96 E HN 0.481 nan 8.360 nan 0.000 0.510 97 R N 0.866 121.353 120.500 -0.021 0.000 3.405 97 R HA -0.196 4.145 4.340 0.001 0.000 0.258 97 R C -0.519 175.789 176.300 0.014 0.000 1.030 97 R CA 0.069 56.166 56.100 -0.006 0.000 0.691 97 R CB -2.201 28.098 30.300 -0.003 0.000 1.093 97 R HN 0.251 nan 8.270 nan 0.000 0.448 98 L N 0.779 122.013 121.223 0.017 0.000 2.514 98 L HA 0.021 4.362 4.340 0.001 0.000 0.280 98 L C 1.123 178.003 176.870 0.016 0.000 1.223 98 L CA 0.793 55.646 54.840 0.022 0.000 0.864 98 L CB 0.536 42.609 42.059 0.023 0.000 1.118 98 L HN 0.384 nan 8.230 nan 0.000 0.494 99 S N 0.330 116.040 115.700 0.017 0.000 2.638 99 S HA 0.726 5.197 4.470 0.001 0.000 0.274 99 S C -0.452 174.156 174.600 0.012 0.000 1.157 99 S CA -0.601 57.606 58.200 0.013 0.000 0.826 99 S CB 2.049 65.257 63.200 0.013 0.000 1.139 99 S HN 0.749 nan 8.310 nan 0.000 0.474 122 D N 0.845 121.217 120.400 -0.047 0.000 2.349 122 D HA 0.096 4.737 4.640 0.001 0.000 0.224 122 D C 1.502 177.764 176.300 -0.064 0.000 1.029 122 D CA 1.030 54.999 54.000 -0.051 0.000 0.879 122 D CB 0.293 41.061 40.800 -0.053 0.000 0.906 122 D HN 0.388 nan 8.370 nan 0.000 0.528 123 S N -0.580 115.078 115.700 -0.071 0.000 2.568 123 S HA 0.283 4.753 4.470 0.001 0.000 0.232 123 S C 1.772 176.322 174.600 -0.083 0.000 0.975 123 S CA 0.031 58.178 58.200 -0.089 0.000 0.949 123 S CB 0.786 63.919 63.200 -0.112 0.000 0.829 123 S HN 0.283 nan 8.310 nan 0.000 0.479 124 A N 2.475 125.258 122.820 -0.063 0.000 1.873 124 A HA -0.159 4.162 4.320 0.001 0.000 0.218 124 A C 2.318 179.869 177.584 -0.055 0.000 1.193 124 A CA 2.241 54.245 52.037 -0.054 0.000 0.629 124 A CB -1.064 17.913 19.000 -0.038 0.000 0.826 124 A HN 0.642 nan 8.150 nan 0.000 0.447 125 S N -0.194 115.478 115.700 -0.046 0.000 2.423 125 S HA 0.161 4.632 4.470 0.001 0.000 0.231 125 S C 1.980 176.547 174.600 -0.054 0.000 1.014 125 S CA 1.154 59.332 58.200 -0.036 0.000 0.965 125 S CB -0.510 62.681 63.200 -0.016 0.000 0.785 125 S HN 0.899 nan 8.310 nan 0.000 0.495 126 A N 1.448 124.221 122.820 -0.078 0.000 1.969 126 A HA 0.132 4.452 4.320 0.001 0.000 0.218 126 A C 2.344 179.837 177.584 -0.152 0.000 1.169 126 A CA 1.365 53.333 52.037 -0.114 0.000 0.635 126 A CB -0.951 17.960 19.000 -0.148 0.000 0.810 126 A HN 0.430 nan 8.150 nan 0.000 0.445 127 V N 0.179 120.013 119.914 -0.134 0.000 2.307 127 V HA -0.260 3.861 4.120 0.001 0.000 0.245 127 V C 2.415 178.436 176.094 -0.123 0.000 1.045 127 V CA 2.042 64.261 62.300 -0.134 0.000 1.024 127 V CB -0.634 31.129 31.823 -0.100 0.000 0.651 127 V HN 0.581 nan 8.190 nan 0.000 0.449 128 I N -0.372 120.144 120.570 -0.090 0.000 2.163 128 I HA -0.286 3.884 4.170 0.001 0.000 0.243 128 I C 2.305 178.353 176.117 -0.116 0.000 1.085 128 I CA 1.844 63.100 61.300 -0.073 0.000 1.347 128 I CB -0.370 37.608 38.000 -0.036 0.000 1.044 128 I HN 0.221 nan 8.210 nan 0.000 0.408 129 I N 0.018 120.510 120.570 -0.130 0.000 2.194 129 I HA -0.330 3.840 4.170 0.001 0.000 0.246 129 I C 2.475 178.370 176.117 -0.369 0.000 1.093 129 I CA 1.263 62.432 61.300 -0.219 0.000 1.355 129 I CB -0.267 37.655 38.000 -0.130 0.000 1.046 129 I HN 0.280 nan 8.210 nan 0.000 0.413 130 L N 0.788 121.814 121.223 -0.327 0.000 2.027 130 L HA -0.182 4.159 4.340 0.001 0.000 0.206 130 L C 2.343 178.896 176.870 -0.529 0.000 1.074 130 L CA 1.880 56.434 54.840 -0.476 0.000 0.745 130 L CB -0.772 41.021 42.059 -0.442 0.000 0.898 130 L HN 0.197 nan 8.230 nan 0.000 0.433 131 E N -1.267 118.771 120.200 -0.270 0.000 2.110 131 E HA -0.207 4.143 4.350 0.001 0.000 0.193 131 E C 2.234 178.796 176.600 -0.063 0.000 0.988 131 E CA 1.260 57.616 56.400 -0.075 0.000 0.804 131 E CB -0.194 29.507 29.700 0.002 0.000 0.745 131 E HN 0.543 nan 8.360 nan 0.000 0.458 132 S N 0.062 115.684 115.700 -0.129 0.000 2.402 132 S HA -0.203 4.267 4.470 0.001 0.000 0.229 132 S C 1.950 176.481 174.600 -0.116 0.000 1.021 132 S CA 0.856 59.006 58.200 -0.084 0.000 0.974 132 S CB -0.240 62.930 63.200 -0.050 0.000 0.800 132 S HN 0.459 nan 8.310 nan 0.000 0.484 133 Y N 0.832 120.890 120.300 -0.402 0.000 2.220 133 Y HA 0.022 4.573 4.550 0.001 0.000 0.291 133 Y C 1.574 177.414 175.900 -0.099 0.000 1.129 133 Y CA 1.647 59.568 58.100 -0.298 0.000 1.161 133 Y CB -0.451 37.758 38.460 -0.418 0.000 0.997 133 Y HN 0.295 nan 8.280 nan 0.000 0.522 134 F N 0.977 120.870 119.950 -0.096 0.000 2.234 134 F HA -0.118 4.409 4.527 0.001 0.000 0.299 134 F C 2.424 178.097 175.800 -0.211 0.000 1.087 134 F CA 1.308 59.213 58.000 -0.158 0.000 1.340 134 F CB -0.858 38.118 39.000 -0.041 0.000 1.031 134 F HN 0.164 nan 8.300 nan 0.000 0.500 135 E N -0.158 120.060 120.200 0.030 0.000 2.106 135 E HA -0.191 4.159 4.350 0.001 0.000 0.192 135 E C 1.870 178.380 176.600 -0.150 0.000 0.984 135 E CA 1.193 57.566 56.400 -0.044 0.000 0.806 135 E CB -0.084 29.606 29.700 -0.018 0.000 0.750 135 E HN 0.551 nan 8.360 nan 0.000 0.458 136 Q N -1.593 118.046 119.800 -0.268 0.000 2.396 136 Q HA 0.129 4.470 4.340 0.001 0.000 0.209 136 Q C 1.253 176.785 176.000 -0.780 0.000 0.906 136 Q CA 0.512 56.010 55.803 -0.508 0.000 0.927 136 Q CB 1.192 29.569 28.738 -0.601 0.000 1.069 136 Q HN 0.360 nan 8.270 nan 0.000 0.523 137 G N 0.488 108.886 108.800 -0.671 0.000 2.217 137 G HA2 -0.301 3.659 3.960 0.001 0.000 0.246 137 G HA3 -0.301 3.659 3.960 0.001 0.000 0.246 137 G C -0.139 174.397 174.900 -0.607 0.000 0.990 137 G CA 0.643 45.378 45.100 -0.607 0.000 0.627 137 G HN 0.363 nan 8.290 nan 0.000 0.522 138 Y N 0.000 120.158 120.300 -0.236 0.000 2.660 138 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 138 Y CA 0.000 58.164 58.100 0.106 0.000 1.940 138 Y CB 0.000 38.515 38.460 0.092 0.000 1.050 138 Y HN 0.000 nan 8.280 nan 0.000 0.758