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 3lfr_1_B DATA FIRST_RESID 59 DATA SEQUENCE ADLQVRDIXV PRSQXISIKA TQTPREFLPA VIDAAHSRYP VIGESHDDVL DATA SEQUENCE GVLLAKDLLP LILKAXGDSX DVKKLLRPAT FVPESKRLNV LLREFRANHN DATA SEQUENCE HXAIVIDEYG GVAGLVTIED VLEQIVGDIE 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 59 A HA 0.000 nan 4.320 nan 0.000 0.244 59 A C 0.000 177.583 177.584 -0.002 0.000 1.274 59 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 59 A CB 0.000 19.000 19.000 0.001 0.000 0.831 60 D N -0.514 119.884 120.400 -0.003 0.000 2.686 60 D HA -0.154 4.483 4.640 -0.006 0.000 0.235 60 D C -0.322 175.975 176.300 -0.004 0.000 1.160 60 D CA 0.606 54.603 54.000 -0.005 0.000 0.645 60 D CB -1.171 39.626 40.800 -0.006 0.000 1.039 60 D HN 0.357 nan 8.370 nan 0.000 0.423 61 L N 0.802 122.024 121.223 -0.002 0.000 2.453 61 L HA 0.286 4.622 4.340 -0.006 0.000 0.272 61 L C 1.080 177.948 176.870 -0.002 0.000 1.182 61 L CA 0.947 55.787 54.840 0.000 0.000 0.858 61 L CB 0.908 42.969 42.059 0.004 0.000 1.120 61 L HN 0.218 nan 8.230 nan 0.000 0.474 62 Q N 1.203 121.002 119.800 -0.002 0.000 2.445 62 Q HA 0.372 4.708 4.340 -0.006 0.000 0.281 62 Q C 0.937 176.938 176.000 0.000 0.000 1.101 62 Q CA -0.984 54.816 55.803 -0.005 0.000 0.833 62 Q CB 1.866 30.600 28.738 -0.008 0.000 1.416 62 Q HN 0.329 nan 8.270 nan 0.000 0.451 63 V N 1.164 121.076 119.914 -0.004 0.000 2.282 63 V HA -0.360 3.757 4.120 -0.006 0.000 0.249 63 V C 2.224 178.325 176.094 0.012 0.000 1.057 63 V CA 2.682 64.985 62.300 0.005 0.000 1.032 63 V CB -0.842 30.978 31.823 -0.004 0.000 0.645 63 V HN 0.764 nan 8.190 nan 0.000 0.447 64 R N 0.564 121.069 120.500 0.008 0.000 2.200 64 R HA -0.186 4.150 4.340 -0.006 0.000 0.234 64 R C 1.516 177.822 176.300 0.010 0.000 1.127 64 R CA 2.032 58.138 56.100 0.010 0.000 0.989 64 R CB -0.720 29.585 30.300 0.008 0.000 0.869 64 R HN 0.444 nan 8.270 nan 0.000 0.459 65 D N 1.286 121.691 120.400 0.009 0.000 2.312 65 D HA 0.052 4.688 4.640 -0.006 0.000 0.211 65 D C 1.227 177.534 176.300 0.012 0.000 0.964 65 D CA 1.113 55.119 54.000 0.009 0.000 0.877 65 D CB 0.056 40.860 40.800 0.007 0.000 0.924 65 D HN 0.525 nan 8.370 nan 0.000 0.515 69 P HA 0.217 nan 4.420 nan 0.000 0.272 69 P C 0.797 178.087 177.300 -0.017 0.000 1.223 69 P CA -0.270 62.827 63.100 -0.005 0.000 0.784 69 P CB 1.153 32.850 31.700 -0.005 0.000 0.923 70 R N 2.016 122.507 120.500 -0.015 0.000 2.113 70 R HA -0.192 4.145 4.340 -0.006 0.000 0.244 70 R C 1.939 178.180 176.300 -0.098 0.000 1.142 70 R CA 2.684 58.762 56.100 -0.037 0.000 0.953 70 R CB -0.824 29.463 30.300 -0.021 0.000 0.860 70 R HN 0.621 nan 8.270 nan 0.000 0.438 71 S N -0.175 115.472 115.700 -0.088 0.000 2.500 71 S HA -0.069 4.398 4.470 -0.006 0.000 0.239 71 S C 0.675 175.232 174.600 -0.071 0.000 0.989 71 S CA 0.462 58.599 58.200 -0.105 0.000 0.951 71 S CB 0.002 63.163 63.200 -0.065 0.000 0.759 71 S HN 0.271 nan 8.310 nan 0.000 0.523 75 S N 5.707 121.545 115.700 0.230 0.000 2.677 75 S HA 0.843 5.309 4.470 -0.006 0.000 0.304 75 S C -0.275 174.367 174.600 0.070 0.000 1.108 75 S CA -0.688 57.623 58.200 0.184 0.000 0.944 75 S CB 2.854 66.167 63.200 0.188 0.000 1.127 75 S HN 0.426 nan 8.310 nan 0.000 0.511 76 I N 1.408 121.959 120.570 -0.032 0.000 2.530 76 I HA 0.375 4.542 4.170 -0.006 0.000 0.297 76 I C -0.291 175.769 176.117 -0.095 0.000 1.011 76 I CA -0.728 60.474 61.300 -0.163 0.000 1.107 76 I CB 1.679 39.391 38.000 -0.479 0.000 1.285 76 I HN 0.334 nan 8.210 nan 0.000 0.436 77 K N 3.718 124.085 120.400 -0.055 0.000 2.249 77 K HA 0.403 4.720 4.320 -0.006 0.000 0.280 77 K C 0.688 177.277 176.600 -0.019 0.000 1.033 77 K CA -0.338 55.929 56.287 -0.035 0.000 0.946 77 K CB 1.510 34.001 32.500 -0.016 0.000 1.005 77 K HN 0.758 nan 8.250 nan 0.000 0.469 78 A N 1.781 124.592 122.820 -0.015 0.000 2.168 78 A HA -0.099 4.218 4.320 -0.006 0.000 0.215 78 A C 1.807 179.409 177.584 0.030 0.000 1.152 78 A CA 1.527 53.565 52.037 0.002 0.000 0.716 78 A CB -0.584 18.417 19.000 0.002 0.000 0.794 78 A HN 0.850 nan 8.150 nan 0.000 0.465 79 T N -2.605 111.967 114.554 0.030 0.000 3.081 79 T HA 0.131 4.478 4.350 -0.006 0.000 0.255 79 T C 0.719 175.458 174.700 0.064 0.000 1.113 79 T CA -0.028 62.095 62.100 0.038 0.000 1.082 79 T CB -0.187 68.694 68.868 0.022 0.000 0.939 79 T HN 0.523 nan 8.240 nan 0.000 0.506 80 Q N 2.888 122.750 119.800 0.104 0.000 2.314 80 Q HA 0.363 4.700 4.340 -0.006 0.000 0.258 80 Q C 0.298 176.426 176.000 0.214 0.000 0.954 80 Q CA -0.381 55.519 55.803 0.162 0.000 0.890 80 Q CB 1.045 29.935 28.738 0.254 0.000 1.210 80 Q HN 0.538 nan 8.270 nan 0.000 0.410 81 T N -0.807 113.794 114.554 0.078 0.000 2.882 81 T HA 0.181 4.527 4.350 -0.006 0.000 0.287 81 T C -1.983 172.501 174.700 -0.360 0.000 1.014 81 T CA -1.846 60.235 62.100 -0.031 0.000 1.049 81 T CB 0.867 69.693 68.868 -0.070 0.000 1.001 81 T HN 0.260 nan 8.240 nan 0.000 0.525 82 P HA -0.111 nan 4.420 nan 0.000 0.216 82 P C 1.661 178.489 177.300 -0.788 0.000 1.150 82 P CA 1.018 63.363 63.100 -1.258 0.000 0.843 82 P CB 0.014 31.377 31.700 -0.562 0.000 0.787 83 R N 0.231 120.493 120.500 -0.397 0.000 2.105 83 R HA -0.186 4.150 4.340 -0.006 0.000 0.239 83 R C 1.929 178.098 176.300 -0.220 0.000 1.135 83 R CA 1.677 57.628 56.100 -0.249 0.000 0.967 83 R CB -0.283 29.928 30.300 -0.149 0.000 0.861 83 R HN 0.242 nan 8.270 nan 0.000 0.442 84 E N -0.702 119.369 120.200 -0.215 0.000 2.076 84 E HA -0.131 4.215 4.350 -0.006 0.000 0.190 84 E C 1.576 178.150 176.600 -0.043 0.000 0.979 84 E CA 1.260 57.604 56.400 -0.093 0.000 0.807 84 E CB -0.054 29.633 29.700 -0.021 0.000 0.761 84 E HN 0.505 nan 8.360 nan 0.000 0.454 85 F N -0.509 119.411 119.950 -0.049 0.000 2.698 85 F HA 0.254 4.780 4.527 -0.002 0.000 0.295 85 F C 1.603 177.344 175.800 -0.098 0.000 1.124 85 F CA 0.010 57.966 58.000 -0.074 0.000 1.426 85 F CB -0.472 38.472 39.000 -0.092 0.000 1.120 85 F HN -0.150 nan 8.300 nan 0.000 0.583 86 L N 0.790 121.881 121.223 -0.220 0.000 2.079 86 L HA -0.099 4.238 4.340 -0.006 0.000 0.210 86 L C -0.319 176.543 176.870 -0.013 0.000 1.081 86 L CA 1.473 56.261 54.840 -0.086 0.000 0.752 86 L CB -1.789 40.148 42.059 -0.204 0.000 0.896 86 L HN 0.118 nan 8.230 nan 0.000 0.433 87 P HA -0.199 nan 4.420 nan 0.000 0.215 87 P C 1.432 178.740 177.300 0.013 0.000 1.157 87 P CA 1.856 64.952 63.100 -0.007 0.000 0.868 87 P CB -0.011 31.683 31.700 -0.011 0.000 0.788 88 A N -0.808 122.030 122.820 0.029 0.000 1.898 88 A HA -0.139 4.178 4.320 -0.006 0.000 0.216 88 A C 2.358 179.951 177.584 0.016 0.000 1.181 88 A CA 1.656 53.713 52.037 0.033 0.000 0.620 88 A CB -1.656 17.372 19.000 0.046 0.000 0.819 88 A HN 0.024 nan 8.150 nan 0.000 0.442 89 V N 0.174 120.068 119.914 -0.034 0.000 2.307 89 V HA -0.258 3.859 4.120 -0.006 0.000 0.245 89 V C 2.426 178.534 176.094 0.023 0.000 1.045 89 V CA 2.042 64.252 62.300 -0.150 0.000 1.024 89 V CB -0.613 31.065 31.823 -0.243 0.000 0.651 89 V HN 0.576 nan 8.190 nan 0.000 0.449 90 I N 0.325 120.909 120.570 0.023 0.000 2.226 90 I HA -0.267 3.900 4.170 -0.006 0.000 0.245 90 I C 2.336 178.462 176.117 0.016 0.000 1.100 90 I CA 2.160 63.476 61.300 0.026 0.000 1.374 90 I CB -0.406 37.600 38.000 0.010 0.000 1.057 90 I HN 0.402 nan 8.210 nan 0.000 0.413 91 D N 0.855 121.263 120.400 0.013 0.000 2.117 91 D HA -0.171 4.465 4.640 -0.006 0.000 0.197 91 D C 2.152 178.441 176.300 -0.018 0.000 0.987 91 D CA 1.533 55.535 54.000 0.003 0.000 0.829 91 D CB 0.073 40.880 40.800 0.012 0.000 0.961 91 D HN 0.295 nan 8.370 nan 0.000 0.460 92 A N 0.295 123.115 122.820 -0.001 0.000 1.930 92 A HA 0.315 4.631 4.320 -0.006 0.000 0.217 92 A C 1.716 179.095 177.584 -0.342 0.000 1.175 92 A CA 1.733 53.712 52.037 -0.097 0.000 0.627 92 A CB -0.723 18.354 19.000 0.128 0.000 0.815 92 A HN 0.902 nan 8.150 nan 0.000 0.443 93 A N -1.146 121.608 122.820 -0.110 0.000 2.872 93 A HA -0.168 4.149 4.320 -0.006 0.000 0.273 93 A C 0.202 177.684 177.584 -0.169 0.000 1.442 93 A CA 0.962 52.940 52.037 -0.098 0.000 0.801 93 A CB -2.759 16.179 19.000 -0.103 0.000 1.031 93 A HN 0.702 nan 8.150 nan 0.000 0.582 94 H N -0.529 118.590 119.070 0.082 0.000 2.495 94 H HA 0.475 5.028 4.556 -0.006 0.000 0.350 94 H C 1.563 176.804 175.328 -0.145 0.000 1.202 94 H CA -0.114 55.834 56.048 -0.168 0.000 1.322 94 H CB 1.286 30.737 29.762 -0.518 0.000 1.544 94 H HN 0.267 nan 8.280 nan 0.000 0.565 95 S N 0.609 116.283 115.700 -0.044 0.000 2.446 95 S HA 0.075 4.542 4.470 -0.006 0.000 0.225 95 S C 0.557 175.107 174.600 -0.084 0.000 1.016 95 S CA 0.673 58.841 58.200 -0.053 0.000 0.943 95 S CB 0.339 63.476 63.200 -0.106 0.000 0.786 95 S HN 0.408 nan 8.310 nan 0.000 0.508 96 R N -0.432 119.909 120.500 -0.265 0.000 2.651 96 R HA 0.510 4.846 4.340 -0.006 0.000 0.278 96 R C -1.995 174.016 176.300 -0.483 0.000 1.010 96 R CA -0.511 55.458 56.100 -0.219 0.000 0.896 96 R CB 1.610 31.823 30.300 -0.145 0.000 1.211 96 R HN 0.136 nan 8.270 nan 0.000 0.456 97 Y N 1.388 121.669 120.300 -0.033 0.000 2.373 97 Y HA 0.349 4.896 4.550 -0.005 0.000 0.336 97 Y C -2.232 173.636 175.900 -0.053 0.000 0.979 97 Y CA -2.668 55.407 58.100 -0.041 0.000 1.080 97 Y CB 2.054 40.474 38.460 -0.066 0.000 1.190 97 Y HN 0.369 nan 8.280 nan 0.000 0.446 98 P HA 0.065 nan 4.420 nan 0.000 0.268 98 P C -0.820 176.518 177.300 0.062 0.000 1.205 98 P CA -0.007 63.131 63.100 0.062 0.000 0.771 98 P CB 0.795 32.539 31.700 0.073 0.000 0.858 99 V N 4.932 124.863 119.914 0.029 0.000 2.398 99 V HA 0.441 4.558 4.120 -0.006 0.000 0.286 99 V C 0.504 176.607 176.094 0.016 0.000 1.026 99 V CA -0.531 61.765 62.300 -0.006 0.000 0.868 99 V CB 1.029 32.833 31.823 -0.032 0.000 0.982 99 V HN 0.408 nan 8.190 nan 0.000 0.443 100 I N 1.360 121.928 120.570 -0.004 0.000 2.603 100 I HA 0.935 5.101 4.170 -0.006 0.000 0.300 100 I C 0.685 176.785 176.117 -0.028 0.000 1.017 100 I CA -0.407 60.888 61.300 -0.009 0.000 1.098 100 I CB 2.150 40.124 38.000 -0.044 0.000 1.279 100 I HN 0.563 nan 8.210 nan 0.000 0.437 101 G N 2.418 111.207 108.800 -0.019 0.000 2.756 101 G HA2 0.278 4.234 3.960 -0.006 0.000 0.203 101 G HA3 0.278 4.234 3.960 -0.006 0.000 0.203 101 G C 1.024 175.901 174.900 -0.039 0.000 2.015 101 G CA 0.729 45.817 45.100 -0.019 0.000 0.835 101 G HN 0.795 nan 8.290 nan 0.000 0.648 102 E N -0.748 119.434 120.200 -0.030 0.000 2.285 102 E HA 0.361 4.707 4.350 -0.006 0.000 0.194 102 E C 1.267 177.835 176.600 -0.054 0.000 0.997 102 E CA 1.322 57.702 56.400 -0.034 0.000 0.845 102 E CB -0.292 29.398 29.700 -0.018 0.000 0.782 102 E HN 1.043 nan 8.360 nan 0.000 0.491 103 S N -2.705 112.953 115.700 -0.070 0.000 2.636 103 S HA 0.290 4.756 4.470 -0.006 0.000 0.268 103 S C 0.381 174.912 174.600 -0.115 0.000 1.159 103 S CA -0.144 57.999 58.200 -0.094 0.000 0.815 103 S CB 0.425 63.617 63.200 -0.013 0.000 1.130 103 S HN 0.198 nan 8.310 nan 0.000 0.471 104 H N 0.654 119.739 119.070 0.025 0.000 2.518 104 H HA 0.010 4.562 4.556 -0.006 0.000 0.289 104 H C 0.528 175.880 175.328 0.039 0.000 1.051 104 H CA 1.504 57.572 56.048 0.034 0.000 1.280 104 H CB -0.073 29.708 29.762 0.032 0.000 1.380 104 H HN 0.586 nan 8.280 nan 0.000 0.566 105 D N 0.573 121.046 120.400 0.121 0.000 2.317 105 D HA -0.085 4.551 4.640 -0.006 0.000 0.211 105 D C 0.484 176.814 176.300 0.050 0.000 0.966 105 D CA 0.647 54.693 54.000 0.078 0.000 0.876 105 D CB -0.037 40.794 40.800 0.051 0.000 0.927 105 D HN 0.259 nan 8.370 nan 0.000 0.519 106 D N 0.970 121.394 120.400 0.040 0.000 2.639 106 D HA 0.067 4.703 4.640 -0.006 0.000 0.233 106 D C -0.664 175.670 176.300 0.057 0.000 1.161 106 D CA -0.305 53.712 54.000 0.028 0.000 1.003 106 D CB 0.111 40.914 40.800 0.006 0.000 1.034 106 D HN -0.284 nan 8.370 nan 0.000 0.514 107 V N 4.190 124.170 119.914 0.110 0.000 2.470 107 V HA 0.049 4.166 4.120 -0.006 0.000 0.276 107 V C 1.697 177.894 176.094 0.173 0.000 1.040 107 V CA -0.049 62.349 62.300 0.163 0.000 1.008 107 V CB 1.214 33.201 31.823 0.272 0.000 0.990 107 V HN 0.483 nan 8.190 nan 0.000 0.477 108 L N 4.297 125.585 121.223 0.108 0.000 2.307 108 L HA 0.421 4.757 4.340 -0.006 0.000 0.211 108 L C 1.166 178.092 176.870 0.093 0.000 1.099 108 L CA 0.996 55.891 54.840 0.091 0.000 0.816 108 L CB -0.196 41.892 42.059 0.048 0.000 0.952 108 L HN 0.865 nan 8.230 nan 0.000 0.455 109 G N -0.388 108.454 108.800 0.070 0.000 2.344 109 G HA2 0.333 4.289 3.960 -0.006 0.000 0.282 109 G HA3 0.333 4.289 3.960 -0.006 0.000 0.282 109 G C -1.723 173.177 174.900 -0.001 0.000 1.281 109 G CA -0.033 45.080 45.100 0.021 0.000 0.877 109 G HN -0.101 nan 8.290 nan 0.000 0.494 110 V N -2.155 117.750 119.914 -0.014 0.000 2.735 110 V HA 0.884 5.000 4.120 -0.006 0.000 0.310 110 V C -0.732 175.366 176.094 0.007 0.000 1.061 110 V CA -1.112 61.184 62.300 -0.007 0.000 0.913 110 V CB 1.610 33.416 31.823 -0.029 0.000 1.005 110 V HN 1.357 nan 8.190 nan 0.000 0.428 111 L N 4.793 126.032 121.223 0.028 0.000 2.282 111 L HA 0.632 4.968 4.340 -0.006 0.000 0.288 111 L C -0.546 176.376 176.870 0.086 0.000 1.033 111 L CA -0.275 54.586 54.840 0.035 0.000 0.807 111 L CB 1.129 43.172 42.059 -0.026 0.000 1.209 111 L HN 0.743 nan 8.230 nan 0.000 0.423 112 L N 6.074 127.335 121.223 0.063 0.000 2.290 112 L HA 0.409 4.745 4.340 -0.006 0.000 0.284 112 L C 1.563 178.492 176.870 0.100 0.000 1.078 112 L CA -0.221 54.658 54.840 0.064 0.000 0.815 112 L CB 1.315 43.391 42.059 0.028 0.000 1.162 112 L HN 0.912 nan 8.230 nan 0.000 0.435 113 A N 4.427 127.333 122.820 0.144 0.000 1.927 113 A HA -0.236 4.080 4.320 -0.006 0.000 0.220 113 A C 2.151 179.790 177.584 0.092 0.000 1.185 113 A CA 2.163 54.294 52.037 0.156 0.000 0.639 113 A CB -0.463 18.650 19.000 0.189 0.000 0.820 113 A HN 0.937 nan 8.150 nan 0.000 0.451 114 K N -1.056 119.378 120.400 0.057 0.000 2.362 114 K HA -0.120 4.197 4.320 -0.006 0.000 0.200 114 K C 0.444 177.067 176.600 0.039 0.000 1.046 114 K CA 1.477 57.785 56.287 0.036 0.000 0.952 114 K CB -0.234 32.274 32.500 0.013 0.000 0.753 114 K HN 0.235 nan 8.250 nan 0.000 0.466 115 D N 1.084 121.513 120.400 0.048 0.000 2.363 115 D HA 0.014 4.650 4.640 -0.006 0.000 0.220 115 D C 1.459 177.793 176.300 0.057 0.000 0.994 115 D CA 0.560 54.587 54.000 0.046 0.000 0.890 115 D CB 0.171 40.998 40.800 0.045 0.000 0.906 115 D HN 0.276 nan 8.370 nan 0.000 0.530 116 L N 0.062 121.328 121.223 0.071 0.000 2.558 116 L HA 0.092 4.428 4.340 -0.006 0.000 0.225 116 L C 2.153 179.050 176.870 0.045 0.000 1.128 116 L CA 0.012 54.897 54.840 0.075 0.000 0.868 116 L CB 0.029 42.154 42.059 0.110 0.000 1.006 116 L HN -0.017 nan 8.230 nan 0.000 0.454 117 L N 0.368 121.613 121.223 0.037 0.000 2.079 117 L HA -0.167 4.169 4.340 -0.006 0.000 0.210 117 L C -0.188 176.691 176.870 0.016 0.000 1.081 117 L CA 1.350 56.204 54.840 0.023 0.000 0.752 117 L CB -1.745 40.326 42.059 0.019 0.000 0.896 117 L HN 0.267 nan 8.230 nan 0.000 0.433 118 P HA -0.150 nan 4.420 nan 0.000 0.222 118 P C 1.757 179.061 177.300 0.007 0.000 1.147 118 P CA 1.103 64.210 63.100 0.012 0.000 0.790 118 P CB 0.045 31.754 31.700 0.015 0.000 0.780 119 L N -1.580 119.647 121.223 0.007 0.000 2.362 119 L HA -0.101 4.235 4.340 -0.006 0.000 0.219 119 L C 2.116 178.980 176.870 -0.010 0.000 1.134 119 L CA 0.819 55.656 54.840 -0.004 0.000 0.807 119 L CB -0.689 41.364 42.059 -0.011 0.000 0.927 119 L HN -0.005 nan 8.230 nan 0.000 0.447 120 I N -0.347 120.220 120.570 -0.005 0.000 2.286 120 I HA -0.281 3.885 4.170 -0.006 0.000 0.248 120 I C 2.075 178.188 176.117 -0.007 0.000 1.115 120 I CA 1.390 62.686 61.300 -0.007 0.000 1.392 120 I CB -0.027 37.972 38.000 -0.003 0.000 1.065 120 I HN 0.263 nan 8.210 nan 0.000 0.418 121 L N -0.560 120.660 121.223 -0.004 0.000 2.515 121 L HA 0.132 4.469 4.340 -0.006 0.000 0.223 121 L C 0.845 177.713 176.870 -0.005 0.000 1.079 121 L CA 0.145 54.982 54.840 -0.004 0.000 0.857 121 L CB -0.037 42.022 42.059 -0.001 0.000 1.050 121 L HN 0.039 nan 8.230 nan 0.000 0.476 122 K N 0.604 121.002 120.400 -0.005 0.000 2.090 122 K HA 0.503 4.819 4.320 -0.006 0.000 0.250 122 K C 0.297 176.891 176.600 -0.009 0.000 1.004 122 K CA -0.424 55.860 56.287 -0.005 0.000 0.919 122 K CB 1.255 33.754 32.500 -0.002 0.000 1.045 122 K HN -0.019 nan 8.250 nan 0.000 0.471 126 D N 1.331 121.697 120.400 -0.057 0.000 2.363 126 D HA 0.265 4.901 4.640 -0.006 0.000 0.226 126 D C 0.963 177.201 176.300 -0.104 0.000 1.020 126 D CA 0.679 54.618 54.000 -0.100 0.000 0.892 126 D CB 0.321 41.054 40.800 -0.113 0.000 0.900 126 D HN 0.213 nan 8.370 nan 0.000 0.531 130 V N 3.268 123.255 119.914 0.121 0.000 2.871 130 V HA -0.068 4.049 4.120 -0.006 0.000 0.256 130 V C 2.417 178.548 176.094 0.062 0.000 1.082 130 V CA 0.742 63.117 62.300 0.124 0.000 1.105 130 V CB -0.458 31.421 31.823 0.093 0.000 0.713 130 V HN 0.458 nan 8.190 nan 0.000 0.473 131 K N 1.414 121.842 120.400 0.047 0.000 2.152 131 K HA -0.185 4.131 4.320 -0.006 0.000 0.206 131 K C 2.530 179.148 176.600 0.031 0.000 1.048 131 K CA 1.963 58.269 56.287 0.032 0.000 0.933 131 K CB -0.414 32.103 32.500 0.028 0.000 0.721 131 K HN 0.598 nan 8.250 nan 0.000 0.447 132 K N 1.302 121.723 120.400 0.035 0.000 2.280 132 K HA -0.063 4.253 4.320 -0.006 0.000 0.202 132 K C 1.796 178.415 176.600 0.032 0.000 1.047 132 K CA 1.236 57.542 56.287 0.032 0.000 0.942 132 K CB -0.733 31.786 32.500 0.031 0.000 0.739 132 K HN 0.164 nan 8.250 nan 0.000 0.457 133 L N 0.439 121.685 121.223 0.038 0.000 2.529 133 L HA 0.202 4.539 4.340 -0.006 0.000 0.223 133 L C 0.518 177.405 176.870 0.028 0.000 1.113 133 L CA -0.403 54.460 54.840 0.037 0.000 0.861 133 L CB -0.103 41.988 42.059 0.052 0.000 1.012 133 L HN 0.208 nan 8.230 nan 0.000 0.461 134 L N 2.202 123.439 121.223 0.023 0.000 2.559 134 L HA 0.011 4.347 4.340 -0.006 0.000 0.274 134 L C 0.329 177.208 176.870 0.017 0.000 1.205 134 L CA 0.784 55.633 54.840 0.016 0.000 0.907 134 L CB 0.091 42.160 42.059 0.018 0.000 1.153 134 L HN 0.229 nan 8.230 nan 0.000 0.490 135 R N 4.078 124.584 120.500 0.011 0.000 2.598 135 R HA 0.467 4.803 4.340 -0.006 0.000 0.279 135 R C -2.301 173.997 176.300 -0.004 0.000 0.984 135 R CA -2.391 53.714 56.100 0.007 0.000 0.999 135 R CB 0.619 30.923 30.300 0.006 0.000 1.114 135 R HN 0.304 nan 8.270 nan 0.000 0.493 136 P HA 0.064 nan 4.420 nan 0.000 0.268 136 P C -0.636 176.613 177.300 -0.085 0.000 1.205 136 P CA 0.096 63.185 63.100 -0.018 0.000 0.771 136 P CB 0.618 32.318 31.700 -0.000 0.000 0.858 137 A N 2.962 125.675 122.820 -0.178 0.000 2.332 137 A HA 0.479 4.795 4.320 -0.006 0.000 0.258 137 A C 0.103 177.375 177.584 -0.519 0.000 1.087 137 A CA 0.092 51.884 52.037 -0.408 0.000 0.802 137 A CB -0.065 18.525 19.000 -0.684 0.000 1.042 137 A HN 0.468 nan 8.150 nan 0.000 0.489 138 T N 1.851 116.125 114.554 -0.466 0.000 2.771 138 T HA 0.561 4.907 4.350 -0.006 0.000 0.281 138 T C -0.958 173.464 174.700 -0.463 0.000 0.982 138 T CA 0.268 62.166 62.100 -0.337 0.000 0.978 138 T CB -0.005 68.781 68.868 -0.138 0.000 0.930 138 T HN 0.323 nan 8.240 nan 0.000 0.447 139 F N 2.657 122.598 119.950 -0.015 0.000 2.443 139 F HA 0.662 5.186 4.527 -0.006 0.000 0.335 139 F C 0.310 176.083 175.800 -0.044 0.000 1.104 139 F CA -0.995 56.994 58.000 -0.019 0.000 1.013 139 F CB 1.563 40.556 39.000 -0.012 0.000 1.136 139 F HN 0.326 nan 8.300 nan 0.000 0.470 140 V N 0.694 120.690 119.914 0.137 0.000 3.007 140 V HA 0.758 4.874 4.120 -0.006 0.000 0.311 140 V C -2.904 173.215 176.094 0.041 0.000 1.120 140 V CA -2.726 59.596 62.300 0.036 0.000 0.980 140 V CB 2.053 33.844 31.823 -0.053 0.000 1.033 140 V HN 0.484 nan 8.190 nan 0.000 0.429 141 P HA 0.326 nan 4.420 nan 0.000 0.277 141 P C 0.511 177.809 177.300 -0.004 0.000 1.240 141 P CA -0.047 63.053 63.100 -0.001 0.000 0.798 141 P CB 1.140 32.828 31.700 -0.020 0.000 0.979 142 E N 0.624 120.824 120.200 -0.000 0.000 2.171 142 E HA -0.174 4.172 4.350 -0.006 0.000 0.197 142 E C 1.554 178.149 176.600 -0.009 0.000 0.997 142 E CA 1.955 58.355 56.400 0.001 0.000 0.810 142 E CB -0.149 29.552 29.700 0.003 0.000 0.738 142 E HN 0.527 nan 8.360 nan 0.000 0.467 143 S N 0.405 116.094 115.700 -0.018 0.000 2.593 143 S HA 0.017 4.484 4.470 -0.006 0.000 0.217 143 S C 0.784 175.369 174.600 -0.025 0.000 0.966 143 S CA -0.203 57.985 58.200 -0.021 0.000 0.914 143 S CB 0.040 63.224 63.200 -0.027 0.000 0.776 143 S HN 0.029 nan 8.310 nan 0.000 0.523 144 K N 1.812 122.194 120.400 -0.030 0.000 2.484 144 K HA 0.093 4.409 4.320 -0.006 0.000 0.280 144 K C -0.344 176.234 176.600 -0.036 0.000 1.013 144 K CA -0.270 55.993 56.287 -0.040 0.000 1.029 144 K CB 0.374 32.839 32.500 -0.058 0.000 0.902 144 K HN 0.078 nan 8.250 nan 0.000 0.481 145 R N 3.305 123.784 120.500 -0.035 0.000 2.594 145 R HA 0.048 4.385 4.340 -0.006 0.000 0.272 145 R C 1.238 177.519 176.300 -0.031 0.000 1.074 145 R CA 0.057 56.141 56.100 -0.027 0.000 1.105 145 R CB 0.251 30.537 30.300 -0.024 0.000 1.008 145 R HN 0.654 nan 8.270 nan 0.000 0.472 146 L N 2.019 123.233 121.223 -0.016 0.000 2.131 146 L HA -0.238 4.099 4.340 -0.006 0.000 0.210 146 L C 1.913 178.778 176.870 -0.009 0.000 1.092 146 L CA 1.421 56.258 54.840 -0.006 0.000 0.759 146 L CB -0.575 41.492 42.059 0.013 0.000 0.903 146 L HN 0.750 nan 8.230 nan 0.000 0.435 147 N N 0.493 119.186 118.700 -0.012 0.000 2.166 147 N HA -0.146 4.590 4.740 -0.006 0.000 0.186 147 N C 1.646 177.139 175.510 -0.028 0.000 1.019 147 N CA 1.521 54.563 53.050 -0.012 0.000 0.856 147 N CB -0.727 37.754 38.487 -0.011 0.000 0.993 147 N HN 0.204 nan 8.380 nan 0.000 0.426 148 V N 1.225 121.113 119.914 -0.043 0.000 2.323 148 V HA -0.133 3.983 4.120 -0.006 0.000 0.244 148 V C 2.615 178.645 176.094 -0.106 0.000 1.041 148 V CA 1.038 63.299 62.300 -0.065 0.000 1.025 148 V CB -0.755 31.031 31.823 -0.063 0.000 0.656 148 V HN 0.198 nan 8.190 nan 0.000 0.451 149 L N -0.019 121.127 121.223 -0.128 0.000 2.042 149 L HA -0.167 4.170 4.340 -0.006 0.000 0.210 149 L C 2.213 178.941 176.870 -0.237 0.000 1.076 149 L CA 1.968 56.656 54.840 -0.253 0.000 0.749 149 L CB -0.658 41.270 42.059 -0.219 0.000 0.893 149 L HN 0.305 nan 8.230 nan 0.000 0.432 150 L N -0.364 120.838 121.223 -0.035 0.000 2.046 150 L HA -0.180 4.156 4.340 -0.006 0.000 0.208 150 L C 2.657 179.549 176.870 0.036 0.000 1.077 150 L CA 1.676 56.569 54.840 0.089 0.000 0.747 150 L CB -0.614 41.490 42.059 0.075 0.000 0.896 150 L HN 0.258 nan 8.230 nan 0.000 0.432 151 R N -0.413 120.071 120.500 -0.026 0.000 2.096 151 R HA -0.155 4.181 4.340 -0.006 0.000 0.235 151 R C 2.103 178.362 176.300 -0.069 0.000 1.127 151 R CA 1.747 57.824 56.100 -0.039 0.000 0.968 151 R CB -0.431 29.842 30.300 -0.045 0.000 0.861 151 R HN 0.543 nan 8.270 nan 0.000 0.440 152 E N 0.007 120.132 120.200 -0.125 0.000 2.072 152 E HA -0.142 4.205 4.350 -0.006 0.000 0.191 152 E C 1.723 178.250 176.600 -0.121 0.000 0.985 152 E CA 0.930 57.232 56.400 -0.163 0.000 0.801 152 E CB -0.108 29.446 29.700 -0.244 0.000 0.750 152 E HN 0.178 nan 8.360 nan 0.000 0.452 153 F N 1.320 121.208 119.950 -0.103 0.000 2.126 153 F HA -0.137 4.386 4.527 -0.006 0.000 0.299 153 F C 2.298 177.997 175.800 -0.169 0.000 1.096 153 F CA 1.219 59.142 58.000 -0.128 0.000 1.255 153 F CB -0.328 38.601 39.000 -0.119 0.000 0.997 153 F HN -0.097 nan 8.300 nan 0.000 0.479 154 R N -0.513 120.013 120.500 0.044 0.000 2.090 154 R HA -0.000 4.336 4.340 -0.006 0.000 0.228 154 R C 2.376 178.515 176.300 -0.268 0.000 1.110 154 R CA 1.021 57.088 56.100 -0.056 0.000 0.973 154 R CB -0.629 29.667 30.300 -0.007 0.000 0.869 154 R HN 0.238 nan 8.270 nan 0.000 0.440 155 A N 1.223 123.911 122.820 -0.219 0.000 1.929 155 A HA -0.124 4.192 4.320 -0.006 0.000 0.216 155 A C 1.427 178.767 177.584 -0.405 0.000 1.176 155 A CA 1.422 53.301 52.037 -0.264 0.000 0.628 155 A CB -0.287 18.630 19.000 -0.139 0.000 0.816 155 A HN 0.353 nan 8.150 nan 0.000 0.444 156 N N -1.794 116.723 118.700 -0.306 0.000 2.254 156 N HA 0.067 4.803 4.740 -0.006 0.000 0.190 156 N C -0.508 174.936 175.510 -0.109 0.000 1.107 156 N CA 0.150 53.089 53.050 -0.184 0.000 0.869 156 N CB 0.232 38.681 38.487 -0.064 0.000 0.983 156 N HN 0.448 nan 8.380 nan 0.000 0.487 157 H N -0.095 118.994 119.070 0.031 0.000 2.820 157 H HA -0.147 4.405 4.556 -0.006 0.000 0.295 157 H C -0.506 174.825 175.328 0.005 0.000 1.187 157 H CA 0.728 56.775 56.048 -0.002 0.000 1.144 157 H CB -2.434 27.335 29.762 0.012 0.000 1.354 157 H HN 0.576 nan 8.280 nan 0.000 0.395 158 N N 0.815 119.581 118.700 0.110 0.000 2.482 158 N HA 0.304 5.040 4.740 -0.006 0.000 0.279 158 N C 0.047 175.514 175.510 -0.073 0.000 1.182 158 N CA -0.282 52.852 53.050 0.140 0.000 0.969 158 N CB 1.328 39.928 38.487 0.188 0.000 1.201 158 N HN 0.219 nan 8.380 nan 0.000 0.523 162 I N 1.850 122.388 120.570 -0.053 0.000 2.365 162 I HA 0.402 4.568 4.170 -0.006 0.000 0.291 162 I C 0.098 176.308 176.117 0.155 0.000 1.004 162 I CA -0.544 60.787 61.300 0.052 0.000 1.311 162 I CB 1.052 39.097 38.000 0.075 0.000 1.401 162 I HN 0.350 nan 8.210 nan 0.000 0.491 163 V N 6.840 126.828 119.914 0.124 0.000 2.407 163 V HA 0.381 4.497 4.120 -0.006 0.000 0.278 163 V C 0.308 176.470 176.094 0.113 0.000 1.037 163 V CA -0.564 61.797 62.300 0.101 0.000 0.900 163 V CB 1.774 33.632 31.823 0.058 0.000 0.983 163 V HN 0.355 nan 8.190 nan 0.000 0.459 164 I N 4.342 124.969 120.570 0.095 0.000 2.404 164 I HA 0.382 4.549 4.170 -0.006 0.000 0.293 164 I C 0.152 176.285 176.117 0.026 0.000 0.992 164 I CA -0.798 60.534 61.300 0.053 0.000 1.149 164 I CB 1.721 39.728 38.000 0.011 0.000 1.315 164 I HN 0.800 nan 8.210 nan 0.000 0.446 165 D N 4.214 124.634 120.400 0.033 0.000 2.414 165 D HA 0.249 4.885 4.640 -0.006 0.000 0.251 165 D C 1.015 177.302 176.300 -0.022 0.000 1.252 165 D CA -0.035 53.983 54.000 0.031 0.000 0.999 165 D CB 0.486 41.341 40.800 0.092 0.000 1.093 165 D HN 0.577 nan 8.370 nan 0.000 0.515 166 E N -1.245 118.895 120.200 -0.101 0.000 2.409 166 E HA -0.093 4.254 4.350 -0.006 0.000 0.198 166 E C 1.224 177.597 176.600 -0.378 0.000 1.024 166 E CA 0.964 57.199 56.400 -0.275 0.000 0.861 166 E CB -1.082 28.373 29.700 -0.409 0.000 0.788 166 E HN 0.593 nan 8.360 nan 0.000 0.521 167 Y N -1.176 119.111 120.300 -0.020 0.000 2.458 167 Y HA 0.413 4.960 4.550 -0.006 0.000 0.256 167 Y C 2.139 178.019 175.900 -0.034 0.000 1.159 167 Y CA 0.170 58.256 58.100 -0.023 0.000 1.261 167 Y CB 0.861 39.311 38.460 -0.016 0.000 1.119 167 Y HN 0.349 nan 8.280 nan 0.000 0.524 168 G N -0.321 108.512 108.800 0.055 0.000 2.175 168 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.244 168 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.244 168 G C 0.779 175.676 174.900 -0.004 0.000 0.982 168 G CA -0.109 44.986 45.100 -0.007 0.000 0.641 168 G HN 0.711 nan 8.290 nan 0.000 0.527 169 G N -0.885 107.948 108.800 0.055 0.000 2.599 169 G HA2 0.567 4.523 3.960 -0.006 0.000 0.264 169 G HA3 0.567 4.523 3.960 -0.006 0.000 0.264 169 G C 0.180 175.108 174.900 0.046 0.000 1.200 169 G CA 0.145 45.274 45.100 0.048 0.000 0.896 169 G HN 0.921 nan 8.290 nan 0.000 0.536 170 V N 1.229 121.180 119.914 0.061 0.000 2.408 170 V HA 0.360 4.476 4.120 -0.006 0.000 0.267 170 V C 1.236 177.371 176.094 0.069 0.000 1.047 170 V CA 0.369 62.718 62.300 0.082 0.000 0.937 170 V CB 0.702 32.592 31.823 0.111 0.000 0.999 170 V HN 0.955 nan 8.190 nan 0.000 0.472 171 A N 3.973 126.831 122.820 0.064 0.000 1.984 171 A HA 0.637 4.953 4.320 -0.006 0.000 0.214 171 A C 1.147 178.753 177.584 0.037 0.000 1.173 171 A CA 1.059 53.125 52.037 0.048 0.000 0.673 171 A CB 0.004 19.031 19.000 0.044 0.000 0.830 171 A HN 1.248 nan 8.150 nan 0.000 0.453 172 G N -1.844 106.984 108.800 0.046 0.000 2.360 172 G HA2 0.499 4.455 3.960 -0.006 0.000 0.276 172 G HA3 0.499 4.455 3.960 -0.006 0.000 0.276 172 G C -1.537 173.386 174.900 0.038 0.000 1.256 172 G CA -0.162 44.956 45.100 0.030 0.000 0.890 172 G HN 1.127 nan 8.290 nan 0.000 0.486 173 L N -2.102 119.131 121.223 0.016 0.000 2.327 173 L HA 1.007 5.344 4.340 -0.006 0.000 0.258 173 L C -0.677 176.203 176.870 0.018 0.000 1.024 173 L CA -1.430 53.419 54.840 0.015 0.000 0.825 173 L CB 1.747 43.796 42.059 -0.017 0.000 1.386 173 L HN 1.204 nan 8.230 nan 0.000 0.417 174 V N 0.102 120.046 119.914 0.051 0.000 2.971 174 V HA 0.883 4.999 4.120 -0.006 0.000 0.309 174 V C -0.676 175.507 176.094 0.149 0.000 1.130 174 V CA 0.649 63.001 62.300 0.088 0.000 0.964 174 V CB 2.602 34.491 31.823 0.111 0.000 1.029 174 V HN 1.318 nan 8.190 nan 0.000 0.427 175 T N 2.819 117.420 114.554 0.079 0.000 2.916 175 T HA 0.470 4.816 4.350 -0.006 0.000 0.292 175 T C 1.049 175.623 174.700 -0.210 0.000 1.064 175 T CA -0.137 61.922 62.100 -0.069 0.000 1.011 175 T CB 1.626 70.430 68.868 -0.106 0.000 1.152 175 T HN 0.684 nan 8.240 nan 0.000 0.510 176 I N 0.458 120.603 120.570 -0.710 0.000 2.361 176 I HA -0.128 4.038 4.170 -0.006 0.000 0.251 176 I C 2.029 178.020 176.117 -0.210 0.000 1.133 176 I CA 1.553 62.479 61.300 -0.624 0.000 1.413 176 I CB -0.029 37.430 38.000 -0.902 0.000 1.073 176 I HN 0.771 nan 8.210 nan 0.000 0.424 177 E N 0.878 120.988 120.200 -0.150 0.000 2.110 177 E HA -0.221 4.125 4.350 -0.006 0.000 0.193 177 E C 1.772 178.350 176.600 -0.036 0.000 0.988 177 E CA 1.400 57.760 56.400 -0.066 0.000 0.804 177 E CB -0.211 29.463 29.700 -0.043 0.000 0.745 177 E HN 0.528 nan 8.360 nan 0.000 0.458 178 D N -0.021 120.361 120.400 -0.030 0.000 2.144 178 D HA -0.111 4.525 4.640 -0.006 0.000 0.199 178 D C 1.958 178.269 176.300 0.020 0.000 0.984 178 D CA 0.902 54.903 54.000 0.000 0.000 0.834 178 D CB 0.008 40.816 40.800 0.013 0.000 0.955 178 D HN 0.071 nan 8.370 nan 0.000 0.465 179 V N 1.514 121.450 119.914 0.037 0.000 2.307 179 V HA -0.199 3.918 4.120 -0.006 0.000 0.245 179 V C 2.668 178.778 176.094 0.028 0.000 1.045 179 V CA 1.081 63.416 62.300 0.057 0.000 1.024 179 V CB -0.433 31.460 31.823 0.118 0.000 0.651 179 V HN 0.171 nan 8.190 nan 0.000 0.449 180 L N -0.223 121.005 121.223 0.008 0.000 2.093 180 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 180 L C 2.586 179.458 176.870 0.004 0.000 1.085 180 L CA 1.575 56.417 54.840 0.002 0.000 0.755 180 L CB -0.585 41.467 42.059 -0.010 0.000 0.904 180 L HN 0.361 nan 8.230 nan 0.000 0.435 181 E N 0.373 120.574 120.200 0.002 0.000 2.118 181 E HA -0.297 4.050 4.350 -0.006 0.000 0.195 181 E C 2.126 178.730 176.600 0.007 0.000 0.992 181 E CA 1.459 57.861 56.400 0.004 0.000 0.804 181 E CB 0.021 29.723 29.700 0.003 0.000 0.741 181 E HN 0.303 nan 8.360 nan 0.000 0.458 182 Q N -0.031 119.776 119.800 0.011 0.000 2.096 182 Q HA 0.004 4.341 4.340 -0.006 0.000 0.197 182 Q C 2.110 178.116 176.000 0.010 0.000 0.964 182 Q CA 1.868 57.678 55.803 0.012 0.000 0.838 182 Q CB -0.118 28.630 28.738 0.016 0.000 0.906 182 Q HN 0.627 nan 8.270 nan 0.000 0.444 183 I N -3.540 117.037 120.570 0.012 0.000 3.708 183 I HA 0.277 4.443 4.170 -0.006 0.000 0.302 183 I C 0.070 176.191 176.117 0.008 0.000 1.255 183 I CA -0.253 61.054 61.300 0.011 0.000 1.362 183 I CB 0.514 38.522 38.000 0.014 0.000 1.100 183 I HN -0.217 nan 8.210 nan 0.000 0.434 184 V N 3.043 122.961 119.914 0.007 0.000 2.649 184 V HA 0.478 4.594 4.120 -0.006 0.000 0.292 184 V C 1.205 177.302 176.094 0.004 0.000 1.055 184 V CA -0.230 62.073 62.300 0.005 0.000 1.023 184 V CB 0.976 32.801 31.823 0.003 0.000 0.992 184 V HN 0.400 nan 8.190 nan 0.000 0.480 185 G N 2.556 111.358 108.800 0.004 0.000 2.614 185 G HA2 0.187 4.143 3.960 -0.006 0.000 0.239 185 G HA3 0.187 4.143 3.960 -0.006 0.000 0.239 185 G C -0.275 174.626 174.900 0.003 0.000 1.240 185 G CA -0.416 44.686 45.100 0.003 0.000 0.842 185 G HN 0.705 nan 8.290 nan 0.000 0.584 186 D N -0.348 120.054 120.400 0.003 0.000 2.368 186 D HA 0.051 4.687 4.640 -0.006 0.000 0.240 186 D C 1.137 177.439 176.300 0.002 0.000 1.169 186 D CA -0.136 53.865 54.000 0.003 0.000 0.906 186 D CB 0.666 41.468 40.800 0.003 0.000 1.187 186 D HN -0.008 nan 8.370 nan 0.000 0.435 187 I N 1.559 122.131 120.570 0.002 0.000 2.742 187 I HA 0.013 4.179 4.170 -0.006 0.000 0.287 187 I C 1.282 177.400 176.117 0.002 0.000 1.186 187 I CA 0.485 61.786 61.300 0.002 0.000 1.417 187 I CB -1.369 36.632 38.000 0.002 0.000 1.377 187 I HN 0.416 nan 8.210 nan 0.000 0.556 188 E N 0.000 120.201 120.200 0.002 0.000 2.725 188 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 188 E CA 0.000 56.401 56.400 0.002 0.000 0.976 188 E CB 0.000 29.701 29.700 0.002 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440