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 3ikg_1_A DATA FIRST_RESID 51 DATA SEQUENCE EPARVRCSHL LVKHSQSRRP SSWRQEQITR TQEEALELIN GYIQKIKSGE DATA SEQUENCE EDFESLASQF SDCSSAKARG DLGAFSRGQM QKPFEDASFA LRTGEMSGPV DATA SEQUENCE FTDSGIHIIL RTE 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.645 176.600 0.075 0.000 1.382 51 E CA 0.000 56.441 56.400 0.069 0.000 0.976 51 E CB 0.000 29.739 29.700 0.064 0.000 0.812 52 P HA 0.264 nan 4.420 nan 0.000 0.272 52 P C 0.474 177.855 177.300 0.135 0.000 1.230 52 P CA 0.045 63.194 63.100 0.081 0.000 0.788 52 P CB 1.160 32.883 31.700 0.038 0.000 0.949 53 A N 2.498 125.367 122.820 0.082 0.000 1.908 53 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 53 A C 1.130 178.814 177.584 0.167 0.000 1.181 53 A CA 1.230 53.318 52.037 0.086 0.000 0.627 53 A CB -0.255 18.772 19.000 0.045 0.000 0.818 53 A HN 0.668 nan 8.150 nan 0.000 0.445 54 R N -1.902 118.665 120.500 0.112 0.000 2.808 54 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 54 R C -1.283 174.878 176.300 -0.232 0.000 0.995 54 R CA -0.325 55.786 56.100 0.019 0.000 0.917 54 R CB 2.229 32.510 30.300 -0.031 0.000 1.217 54 R HN 0.261 nan 8.270 nan 0.000 0.471 55 V N -1.512 118.012 119.914 -0.651 0.000 2.960 55 V HA 0.663 4.782 4.120 -0.001 0.000 0.315 55 V C -0.453 175.244 176.094 -0.662 0.000 1.087 55 V CA -1.134 60.745 62.300 -0.701 0.000 0.982 55 V CB 2.090 33.350 31.823 -0.939 0.000 1.039 55 V HN 0.715 nan 8.190 nan 0.000 0.437 56 R N 0.929 121.203 120.500 -0.377 0.000 2.387 56 R HA 0.774 5.113 4.340 -0.001 0.000 0.314 56 R C -1.517 174.715 176.300 -0.114 0.000 0.958 56 R CA -0.188 55.795 56.100 -0.196 0.000 0.846 56 R CB 1.306 31.551 30.300 -0.092 0.000 1.147 56 R HN 1.008 nan 8.270 nan 0.000 0.447 57 C N 1.401 120.746 119.300 0.075 0.000 2.994 57 C HA 0.583 5.042 4.460 -0.001 0.000 0.304 57 C C -0.423 174.711 174.990 0.239 0.000 1.273 57 C CA -0.692 58.414 59.018 0.147 0.000 1.537 57 C CB 2.381 30.266 27.740 0.241 0.000 2.001 57 C HN 0.815 nan 8.230 nan 0.000 0.471 58 S N -0.306 115.529 115.700 0.226 0.000 2.578 58 S HA 0.805 5.274 4.470 -0.001 0.000 0.301 58 S C -0.792 174.154 174.600 0.576 0.000 1.091 58 S CA -0.482 57.937 58.200 0.365 0.000 1.032 58 S CB 1.120 64.531 63.200 0.351 0.000 1.064 58 S HN 0.997 nan 8.310 nan 0.000 0.508 59 H N -0.674 118.679 119.070 0.471 0.000 2.990 59 H HA 0.760 5.314 4.556 -0.003 0.000 0.343 59 H C -1.654 173.858 175.328 0.308 0.000 1.270 59 H CA -1.190 55.184 56.048 0.544 0.000 1.118 59 H CB 0.956 31.081 29.762 0.606 0.000 1.861 59 H HN 0.508 nan 8.280 nan 0.000 0.544 60 L N 2.829 124.035 121.223 -0.029 0.000 2.343 60 L HA 0.433 4.773 4.340 -0.001 0.000 0.278 60 L C -1.669 175.058 176.870 -0.239 0.000 0.996 60 L CA -1.250 53.410 54.840 -0.300 0.000 0.831 60 L CB 1.413 43.234 42.059 -0.397 0.000 1.232 60 L HN 0.658 nan 8.230 nan 0.000 0.413 61 L N 6.237 127.238 121.223 -0.370 0.000 2.295 61 L HA 0.608 4.947 4.340 -0.001 0.000 0.285 61 L C -1.134 175.634 176.870 -0.170 0.000 1.035 61 L CA -0.150 54.504 54.840 -0.311 0.000 0.806 61 L CB 1.804 43.671 42.059 -0.320 0.000 1.214 61 L HN 0.343 nan 8.230 nan 0.000 0.426 62 V N 5.638 125.462 119.914 -0.150 0.000 2.350 62 V HA 0.448 4.568 4.120 -0.001 0.000 0.285 62 V C 0.184 176.206 176.094 -0.121 0.000 1.014 62 V CA -0.814 61.438 62.300 -0.080 0.000 0.831 62 V CB 1.105 32.919 31.823 -0.015 0.000 1.000 62 V HN 0.753 nan 8.190 nan 0.000 0.433 63 K N 3.191 123.508 120.400 -0.138 0.000 2.098 63 K HA 0.643 4.962 4.320 -0.001 0.000 0.244 63 K C -0.475 176.044 176.600 -0.134 0.000 1.014 63 K CA -0.583 55.576 56.287 -0.213 0.000 0.917 63 K CB 0.897 33.285 32.500 -0.187 0.000 1.072 63 K HN 0.968 nan 8.250 nan 0.000 0.477 64 H N -3.241 115.815 119.070 -0.023 0.000 2.943 64 H HA 0.196 4.752 4.556 0.001 0.000 0.323 64 H C 0.307 175.630 175.328 -0.008 0.000 1.296 64 H CA -0.870 55.169 56.048 -0.015 0.000 1.155 64 H CB 0.756 30.521 29.762 0.004 0.000 1.882 64 H HN 0.460 nan 8.280 nan 0.000 0.553 65 S N -1.151 114.673 115.700 0.208 0.000 2.547 65 S HA -0.119 4.351 4.470 -0.001 0.000 0.235 65 S C 0.783 175.475 174.600 0.154 0.000 0.980 65 S CA 0.951 59.220 58.200 0.116 0.000 0.941 65 S CB -0.371 62.872 63.200 0.071 0.000 0.763 65 S HN 0.684 nan 8.310 nan 0.000 0.532 66 Q N 1.055 121.073 119.800 0.363 0.000 2.198 66 Q HA 0.335 4.674 4.340 -0.001 0.000 0.209 66 Q C -0.323 175.807 176.000 0.216 0.000 0.848 66 Q CA -0.306 55.659 55.803 0.270 0.000 0.974 66 Q CB 0.712 29.585 28.738 0.225 0.000 1.115 66 Q HN 0.406 nan 8.270 nan 0.000 0.494 67 S N 0.845 116.538 115.700 -0.011 0.000 2.584 67 S HA 0.011 4.480 4.470 -0.001 0.000 0.270 67 S C 1.316 175.893 174.600 -0.038 0.000 1.346 67 S CA -0.301 57.796 58.200 -0.172 0.000 1.018 67 S CB 0.775 63.784 63.200 -0.319 0.000 0.899 67 S HN 0.483 nan 8.310 nan 0.000 0.542 68 R N 1.333 121.819 120.500 -0.024 0.000 2.152 68 R HA -0.005 4.335 4.340 -0.001 0.000 0.232 68 R C 0.822 177.116 176.300 -0.009 0.000 1.117 68 R CA 1.200 57.300 56.100 0.002 0.000 0.981 68 R CB 0.001 30.308 30.300 0.012 0.000 0.870 68 R HN 0.480 nan 8.270 nan 0.000 0.451 69 R N 1.262 121.745 120.500 -0.028 0.000 2.576 69 R HA 0.283 4.622 4.340 -0.001 0.000 0.283 69 R C -2.517 173.759 176.300 -0.040 0.000 1.493 69 R CA -1.935 54.151 56.100 -0.023 0.000 1.170 69 R CB 1.615 31.907 30.300 -0.014 0.000 1.189 69 R HN 0.025 nan 8.270 nan 0.000 0.542 70 P HA 0.070 nan 4.420 nan 0.000 0.225 70 P C -1.138 176.137 177.300 -0.042 0.000 1.768 70 P CA 0.210 63.284 63.100 -0.044 0.000 0.943 70 P CB 0.134 31.822 31.700 -0.020 0.000 1.936 71 S N -1.107 114.565 115.700 -0.047 0.000 2.579 71 S HA 0.834 5.303 4.470 -0.001 0.000 0.272 71 S C -0.553 174.010 174.600 -0.062 0.000 1.141 71 S CA -0.624 57.545 58.200 -0.050 0.000 0.843 71 S CB 1.935 65.118 63.200 -0.028 0.000 1.122 71 S HN 0.192 nan 8.310 nan 0.000 0.468 72 S N 0.532 116.177 115.700 -0.092 0.000 2.656 72 S HA 0.512 4.981 4.470 -0.001 0.000 0.273 72 S C 0.760 175.297 174.600 -0.104 0.000 1.168 72 S CA -0.659 57.475 58.200 -0.110 0.000 0.817 72 S CB 0.206 63.258 63.200 -0.247 0.000 1.146 72 S HN 1.410 nan 8.310 nan 0.000 0.475 73 W N 1.870 123.159 121.300 -0.019 0.000 2.331 73 W HA -0.143 4.521 4.660 0.007 0.000 0.291 73 W C 1.304 177.813 176.519 -0.016 0.000 1.214 73 W CA 1.499 58.833 57.345 -0.018 0.000 1.228 73 W CB -0.799 28.648 29.460 -0.023 0.000 1.135 73 W HN 0.926 nan 8.180 nan 0.000 0.537 74 R N 0.810 120.695 120.500 -1.025 0.000 2.312 74 R HA 0.227 4.566 4.340 -0.001 0.000 0.205 74 R C 0.478 176.518 176.300 -0.433 0.000 0.904 74 R CA 0.081 55.603 56.100 -0.963 0.000 1.052 74 R CB -0.079 29.217 30.300 -1.673 0.000 1.014 74 R HN 0.220 nan 8.270 nan 0.000 0.503 75 Q N 1.195 120.808 119.800 -0.311 0.000 2.280 75 Q HA 0.026 4.365 4.340 -0.001 0.000 0.259 75 Q C -0.059 175.874 176.000 -0.113 0.000 0.964 75 Q CA -0.411 55.285 55.803 -0.178 0.000 0.844 75 Q CB 1.935 30.565 28.738 -0.180 0.000 1.334 75 Q HN 0.292 nan 8.270 nan 0.000 0.423 76 E N 3.280 123.438 120.200 -0.069 0.000 2.106 76 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 76 E C -0.036 176.540 176.600 -0.039 0.000 0.984 76 E CA 0.944 57.319 56.400 -0.041 0.000 0.806 76 E CB 0.382 30.068 29.700 -0.024 0.000 0.750 76 E HN 0.547 nan 8.360 nan 0.000 0.458 77 Q N 0.766 120.541 119.800 -0.043 0.000 2.310 77 Q HA 0.306 4.645 4.340 -0.001 0.000 0.270 77 Q C -1.164 174.810 176.000 -0.043 0.000 1.025 77 Q CA -0.829 54.953 55.803 -0.035 0.000 0.772 77 Q CB 1.448 30.172 28.738 -0.023 0.000 1.253 77 Q HN 0.131 nan 8.270 nan 0.000 0.450 78 I N 4.548 125.091 120.570 -0.045 0.000 2.436 78 I HA 0.044 4.213 4.170 -0.001 0.000 0.289 78 I C 1.266 177.372 176.117 -0.018 0.000 1.083 78 I CA 0.445 61.719 61.300 -0.044 0.000 1.372 78 I CB 0.415 38.383 38.000 -0.054 0.000 1.408 78 I HN 0.874 nan 8.210 nan 0.000 0.516 79 T N 3.352 117.896 114.554 -0.018 0.000 3.023 79 T HA 0.111 4.460 4.350 -0.001 0.000 0.253 79 T C 0.851 175.553 174.700 0.002 0.000 1.038 79 T CA -0.491 61.606 62.100 -0.006 0.000 0.962 79 T CB 0.109 68.969 68.868 -0.014 0.000 1.018 79 T HN 0.634 nan 8.240 nan 0.000 0.521 80 R N 2.118 122.620 120.500 0.004 0.000 2.641 80 R HA 0.434 4.773 4.340 -0.001 0.000 0.269 80 R C 0.169 176.491 176.300 0.036 0.000 1.074 80 R CA -0.354 55.750 56.100 0.007 0.000 1.133 80 R CB -0.188 30.109 30.300 -0.005 0.000 1.029 80 R HN 0.201 nan 8.270 nan 0.000 0.488 81 T N -0.932 113.628 114.554 0.010 0.000 2.868 81 T HA -0.006 4.343 4.350 -0.001 0.000 0.292 81 T C 1.308 175.992 174.700 -0.028 0.000 1.028 81 T CA -0.272 61.823 62.100 -0.007 0.000 1.059 81 T CB 1.353 70.203 68.868 -0.030 0.000 0.991 81 T HN 0.830 nan 8.240 nan 0.000 0.531 82 Q N 0.668 120.375 119.800 -0.156 0.000 2.170 82 Q HA -0.202 4.137 4.340 -0.001 0.000 0.203 82 Q C 1.994 177.934 176.000 -0.101 0.000 0.976 82 Q CA 1.675 57.289 55.803 -0.315 0.000 0.858 82 Q CB -0.363 27.910 28.738 -0.775 0.000 0.907 82 Q HN 0.935 nan 8.270 nan 0.000 0.433 83 E N 1.382 121.539 120.200 -0.072 0.000 2.085 83 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 83 E C 1.719 178.302 176.600 -0.028 0.000 0.994 83 E CA 1.498 57.879 56.400 -0.033 0.000 0.801 83 E CB 0.062 29.741 29.700 -0.034 0.000 0.743 83 E HN 0.558 nan 8.360 nan 0.000 0.453 84 E N -0.076 120.103 120.200 -0.035 0.000 2.106 84 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 84 E C 2.016 178.584 176.600 -0.053 0.000 0.984 84 E CA 0.858 57.230 56.400 -0.046 0.000 0.806 84 E CB -0.117 29.558 29.700 -0.042 0.000 0.750 84 E HN 0.398 nan 8.360 nan 0.000 0.458 85 A N 1.007 123.818 122.820 -0.014 0.000 1.902 85 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 85 A C 2.124 179.687 177.584 -0.034 0.000 1.181 85 A CA 1.033 53.069 52.037 -0.001 0.000 0.623 85 A CB -0.447 18.623 19.000 0.117 0.000 0.818 85 A HN 0.230 nan 8.150 nan 0.000 0.443 86 L N 0.238 121.460 121.223 -0.001 0.000 2.156 86 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 86 L C 2.154 178.994 176.870 -0.050 0.000 1.095 86 L CA 2.072 56.912 54.840 -0.000 0.000 0.770 86 L CB -0.658 41.462 42.059 0.102 0.000 0.914 86 L HN 0.522 nan 8.230 nan 0.000 0.439 87 E N -0.442 119.717 120.200 -0.068 0.000 2.058 87 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 87 E C 2.264 178.743 176.600 -0.201 0.000 0.997 87 E CA 1.618 57.956 56.400 -0.103 0.000 0.801 87 E CB -0.394 29.249 29.700 -0.095 0.000 0.746 87 E HN 0.481 nan 8.360 nan 0.000 0.450 88 L N 0.901 121.959 121.223 -0.275 0.000 2.012 88 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 88 L C 2.530 178.958 176.870 -0.737 0.000 1.073 88 L CA 0.823 55.330 54.840 -0.555 0.000 0.748 88 L CB -0.295 41.477 42.059 -0.479 0.000 0.891 88 L HN 0.209 nan 8.230 nan 0.000 0.431 89 I N 0.007 120.369 120.570 -0.347 0.000 2.208 89 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 89 I C 2.149 178.218 176.117 -0.080 0.000 1.097 89 I CA 1.522 62.743 61.300 -0.132 0.000 1.363 89 I CB -0.979 36.990 38.000 -0.052 0.000 1.051 89 I HN 0.420 nan 8.210 nan 0.000 0.413 90 N N 0.982 119.626 118.700 -0.094 0.000 2.270 90 N HA -0.078 4.661 4.740 -0.001 0.000 0.181 90 N C 1.926 177.406 175.510 -0.051 0.000 1.016 90 N CA 1.266 54.295 53.050 -0.035 0.000 0.870 90 N CB -0.388 38.087 38.487 -0.020 0.000 0.979 90 N HN 0.385 nan 8.380 nan 0.000 0.431 91 G N 0.195 108.904 108.800 -0.151 0.000 2.418 91 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 91 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 91 G C 1.163 176.049 174.900 -0.023 0.000 1.158 91 G CA 0.549 45.564 45.100 -0.142 0.000 0.771 91 G HN 0.243 nan 8.290 nan 0.000 0.545 92 Y N 0.679 120.962 120.300 -0.028 0.000 2.200 92 Y HA 0.069 4.619 4.550 -0.000 0.000 0.290 92 Y C 2.780 178.698 175.900 0.029 0.000 1.137 92 Y CA -0.102 57.989 58.100 -0.014 0.000 1.163 92 Y CB -0.764 37.676 38.460 -0.034 0.000 0.988 92 Y HN 0.130 nan 8.280 nan 0.000 0.518 93 I N -0.202 120.484 120.570 0.193 0.000 2.208 93 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 93 I C 2.221 178.405 176.117 0.111 0.000 1.097 93 I CA 1.362 62.751 61.300 0.148 0.000 1.363 93 I CB -0.338 37.727 38.000 0.109 0.000 1.051 93 I HN 0.220 nan 8.210 nan 0.000 0.413 94 Q N 0.628 120.477 119.800 0.081 0.000 2.230 94 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 94 Q C 2.107 178.148 176.000 0.068 0.000 0.963 94 Q CA 1.186 57.026 55.803 0.061 0.000 0.866 94 Q CB -0.186 28.574 28.738 0.036 0.000 0.931 94 Q HN 0.501 nan 8.270 nan 0.000 0.452 95 K N 0.292 120.745 120.400 0.088 0.000 2.103 95 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 95 K C 2.073 178.728 176.600 0.091 0.000 1.052 95 K CA 0.678 57.018 56.287 0.088 0.000 0.945 95 K CB 0.044 32.611 32.500 0.112 0.000 0.722 95 K HN 0.111 nan 8.250 nan 0.000 0.443 96 I N 1.005 121.644 120.570 0.114 0.000 2.439 96 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 96 I C 1.923 178.096 176.117 0.092 0.000 1.139 96 I CA 1.144 62.515 61.300 0.119 0.000 1.438 96 I CB -0.067 38.039 38.000 0.176 0.000 1.085 96 I HN 0.064 nan 8.210 nan 0.000 0.427 97 K N 0.537 120.986 120.400 0.082 0.000 2.097 97 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 97 K C 2.298 178.927 176.600 0.048 0.000 1.050 97 K CA 1.718 58.041 56.287 0.060 0.000 0.938 97 K CB -0.153 32.379 32.500 0.054 0.000 0.718 97 K HN 0.363 nan 8.250 nan 0.000 0.442 98 S N -0.798 114.932 115.700 0.049 0.000 2.461 98 S HA 0.030 4.500 4.470 -0.001 0.000 0.228 98 S C 1.526 176.149 174.600 0.039 0.000 1.005 98 S CA 0.924 59.148 58.200 0.040 0.000 0.942 98 S CB 0.277 63.500 63.200 0.038 0.000 0.776 98 S HN 0.445 nan 8.310 nan 0.000 0.514 99 G N 1.016 109.845 108.800 0.048 0.000 2.195 99 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.224 99 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.224 99 G C 0.582 175.509 174.900 0.046 0.000 0.990 99 G CA 0.452 45.579 45.100 0.045 0.000 0.639 99 G HN 0.553 nan 8.290 nan 0.000 0.514 100 E N 0.256 120.486 120.200 0.049 0.000 2.268 100 E HA -0.021 4.329 4.350 -0.001 0.000 0.195 100 E C 0.322 176.955 176.600 0.056 0.000 0.995 100 E CA 1.050 57.479 56.400 0.049 0.000 0.836 100 E CB 0.045 29.774 29.700 0.049 0.000 0.763 100 E HN 0.551 nan 8.360 nan 0.000 0.491 101 E N 0.538 120.777 120.200 0.065 0.000 2.367 101 E HA 0.144 4.493 4.350 -0.001 0.000 0.273 101 E C -1.417 175.224 176.600 0.068 0.000 0.903 101 E CA -0.611 55.828 56.400 0.065 0.000 0.764 101 E CB 1.601 31.345 29.700 0.074 0.000 1.252 101 E HN 0.088 nan 8.360 nan 0.000 0.446 102 D N 1.529 121.963 120.400 0.057 0.000 2.177 102 D HA 0.103 4.742 4.640 -0.001 0.000 0.247 102 D C 0.564 176.917 176.300 0.088 0.000 1.063 102 D CA -0.380 53.666 54.000 0.078 0.000 0.867 102 D CB 0.919 41.753 40.800 0.057 0.000 1.168 102 D HN 0.311 nan 8.370 nan 0.000 0.445 103 F N 3.734 123.687 119.950 0.004 0.000 2.043 103 F HA -0.205 4.320 4.527 -0.005 0.000 0.297 103 F C 1.986 177.777 175.800 -0.015 0.000 1.121 103 F CA 1.760 59.760 58.000 -0.000 0.000 1.199 103 F CB 0.187 39.197 39.000 0.016 0.000 0.968 103 F HN 0.527 nan 8.300 nan 0.000 0.478 104 E N -0.493 119.841 120.200 0.223 0.000 2.150 104 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 104 E C 2.235 178.815 176.600 -0.033 0.000 0.985 104 E CA 1.325 57.790 56.400 0.108 0.000 0.814 104 E CB -0.152 29.632 29.700 0.140 0.000 0.752 104 E HN 0.374 nan 8.360 nan 0.000 0.466 105 S N 0.864 116.542 115.700 -0.037 0.000 2.383 105 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 105 S C 1.995 176.502 174.600 -0.155 0.000 1.026 105 S CA 0.614 58.765 58.200 -0.081 0.000 0.981 105 S CB -0.134 63.039 63.200 -0.046 0.000 0.818 105 S HN 0.185 nan 8.310 nan 0.000 0.472 106 L N 1.163 122.286 121.223 -0.167 0.000 2.046 106 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 106 L C 2.846 179.551 176.870 -0.275 0.000 1.077 106 L CA 1.314 56.029 54.840 -0.208 0.000 0.747 106 L CB -0.679 41.187 42.059 -0.322 0.000 0.896 106 L HN 0.365 nan 8.230 nan 0.000 0.432 107 A N -0.104 122.514 122.820 -0.336 0.000 1.930 107 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 107 A C 2.481 179.976 177.584 -0.148 0.000 1.175 107 A CA 1.772 53.643 52.037 -0.278 0.000 0.627 107 A CB -0.653 18.156 19.000 -0.318 0.000 0.815 107 A HN 0.531 nan 8.150 nan 0.000 0.443 108 S N -0.215 115.392 115.700 -0.156 0.000 2.419 108 S HA -0.225 4.244 4.470 -0.001 0.000 0.233 108 S C 1.772 176.286 174.600 -0.143 0.000 1.016 108 S CA 1.456 59.570 58.200 -0.143 0.000 0.974 108 S CB -0.411 62.705 63.200 -0.140 0.000 0.786 108 S HN 0.745 nan 8.310 nan 0.000 0.492 109 Q N -0.661 118.963 119.800 -0.293 0.000 2.324 109 Q HA 0.278 4.617 4.340 -0.001 0.000 0.207 109 Q C 0.758 176.500 176.000 -0.430 0.000 0.928 109 Q CA 0.711 56.215 55.803 -0.499 0.000 0.890 109 Q CB -0.022 28.042 28.738 -1.123 0.000 1.001 109 Q HN 0.675 nan 8.270 nan 0.000 0.517 110 F N -0.143 119.814 119.950 0.011 0.000 2.746 110 F HA 0.287 4.814 4.527 -0.000 0.000 0.320 110 F C 0.668 176.442 175.800 -0.043 0.000 1.097 110 F CA -0.573 57.402 58.000 -0.042 0.000 1.195 110 F CB 0.744 39.682 39.000 -0.105 0.000 1.056 110 F HN -0.204 nan 8.300 nan 0.000 0.562 111 S N 0.996 116.779 115.700 0.138 0.000 2.533 111 S HA 0.011 4.480 4.470 -0.001 0.000 0.282 111 S C 0.976 175.683 174.600 0.178 0.000 1.304 111 S CA -0.294 57.950 58.200 0.074 0.000 1.063 111 S CB 0.312 63.497 63.200 -0.024 0.000 0.881 111 S HN 0.173 nan 8.310 nan 0.000 0.493 112 D N 2.710 123.116 120.400 0.011 0.000 2.336 112 D HA 0.070 4.710 4.640 -0.001 0.000 0.229 112 D C 0.388 176.751 176.300 0.106 0.000 1.061 112 D CA 0.179 54.142 54.000 -0.062 0.000 0.875 112 D CB -0.123 40.601 40.800 -0.127 0.000 0.904 112 D HN 0.425 nan 8.370 nan 0.000 0.525 113 C N 1.199 120.610 119.300 0.185 0.000 2.370 113 C HA 0.248 4.707 4.460 -0.001 0.000 0.354 113 C C 2.266 177.427 174.990 0.286 0.000 1.218 113 C CA -0.347 58.797 59.018 0.209 0.000 2.154 113 C CB 0.795 28.654 27.740 0.198 0.000 2.391 113 C HN 0.306 nan 8.230 nan 0.000 0.540 114 S N 2.596 118.412 115.700 0.193 0.000 2.507 114 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 114 S C 1.552 176.091 174.600 -0.102 0.000 0.988 114 S CA 1.341 59.538 58.200 -0.005 0.000 0.944 114 S CB -0.573 62.632 63.200 0.009 0.000 0.762 114 S HN 1.212 nan 8.310 nan 0.000 0.526 115 S N 1.582 117.293 115.700 0.017 0.000 2.537 115 S HA 0.174 4.643 4.470 -0.001 0.000 0.240 115 S C 1.880 176.457 174.600 -0.039 0.000 0.981 115 S CA 0.517 58.729 58.200 0.019 0.000 0.948 115 S CB -0.717 62.569 63.200 0.144 0.000 0.759 115 S HN 0.777 nan 8.310 nan 0.000 0.531 116 A N 3.225 125.988 122.820 -0.095 0.000 2.032 116 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 116 A C 2.216 179.642 177.584 -0.264 0.000 1.165 116 A CA 1.642 53.588 52.037 -0.151 0.000 0.645 116 A CB -0.720 18.223 19.000 -0.097 0.000 0.807 116 A HN 0.864 nan 8.150 nan 0.000 0.453 117 K N -0.876 119.320 120.400 -0.340 0.000 2.365 117 K HA 0.230 4.549 4.320 -0.001 0.000 0.199 117 K C 1.154 177.656 176.600 -0.162 0.000 1.045 117 K CA 1.084 57.192 56.287 -0.298 0.000 0.962 117 K CB -0.195 32.119 32.500 -0.311 0.000 0.759 117 K HN 0.276 nan 8.250 nan 0.000 0.469 118 A N 1.742 124.497 122.820 -0.108 0.000 2.500 118 A HA 0.256 4.576 4.320 -0.001 0.000 0.267 118 A C -0.134 177.440 177.584 -0.017 0.000 1.290 118 A CA -0.574 51.435 52.037 -0.047 0.000 0.928 118 A CB -0.261 18.731 19.000 -0.013 0.000 1.066 118 A HN 0.389 nan 8.150 nan 0.000 0.516 119 R N -1.652 118.822 120.500 -0.045 0.000 3.525 119 R HA -0.247 4.092 4.340 -0.001 0.000 0.276 119 R C 1.100 177.426 176.300 0.042 0.000 1.116 119 R CA 0.678 56.765 56.100 -0.021 0.000 0.745 119 R CB -2.322 27.975 30.300 -0.005 0.000 1.185 119 R HN 1.626 nan 8.270 nan 0.000 0.454 120 G N -0.361 108.469 108.800 0.050 0.000 2.213 120 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.236 120 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.236 120 G C -0.129 174.911 174.900 0.232 0.000 0.991 120 G CA 0.133 45.322 45.100 0.147 0.000 0.629 120 G HN 0.525 nan 8.290 nan 0.000 0.517 121 D N 0.426 120.920 120.400 0.156 0.000 2.390 121 D HA 0.445 5.084 4.640 -0.001 0.000 0.249 121 D C 1.578 177.967 176.300 0.148 0.000 1.144 121 D CA -0.096 53.996 54.000 0.153 0.000 0.880 121 D CB 0.443 41.298 40.800 0.093 0.000 1.182 121 D HN 0.159 nan 8.370 nan 0.000 0.451 122 L N 3.010 124.339 121.223 0.177 0.000 2.585 122 L HA 0.347 4.686 4.340 -0.001 0.000 0.226 122 L C 1.492 178.447 176.870 0.143 0.000 1.113 122 L CA 0.249 55.169 54.840 0.132 0.000 0.876 122 L CB -0.603 41.513 42.059 0.094 0.000 1.072 122 L HN 0.764 nan 8.230 nan 0.000 0.468 123 G N 0.478 109.364 108.800 0.142 0.000 2.693 123 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.226 123 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.226 123 G C -0.244 174.757 174.900 0.167 0.000 1.354 123 G CA -0.434 44.736 45.100 0.117 0.000 0.873 123 G HN 0.410 nan 8.290 nan 0.000 0.562 124 A N -0.367 122.516 122.820 0.104 0.000 2.304 124 A HA 0.981 5.301 4.320 -0.001 0.000 0.301 124 A C -0.203 177.480 177.584 0.165 0.000 1.132 124 A CA 0.666 52.718 52.037 0.024 0.000 0.819 124 A CB 0.361 19.346 19.000 -0.026 0.000 1.094 124 A HN 2.146 nan 8.150 nan 0.000 0.492 125 F N -0.172 119.794 119.950 0.027 0.000 2.654 125 F HA 0.718 5.240 4.527 -0.008 0.000 0.308 125 F C 0.060 175.962 175.800 0.170 0.000 1.108 125 F CA -0.616 57.430 58.000 0.077 0.000 0.957 125 F CB 0.914 39.960 39.000 0.077 0.000 1.309 125 F HN 0.605 nan 8.300 nan 0.000 0.446 126 S N 0.730 116.648 115.700 0.362 0.000 2.758 126 S HA 0.666 5.135 4.470 -0.001 0.000 0.292 126 S C -0.229 174.614 174.600 0.405 0.000 1.131 126 S CA -1.139 57.267 58.200 0.343 0.000 0.997 126 S CB 1.215 64.519 63.200 0.174 0.000 1.111 126 S HN 0.815 nan 8.310 nan 0.000 0.552 127 R N -0.484 120.094 120.500 0.130 0.000 2.694 127 R HA 0.455 4.794 4.340 -0.001 0.000 0.268 127 R C 1.340 177.681 176.300 0.068 0.000 1.061 127 R CA 0.995 57.101 56.100 0.011 0.000 1.133 127 R CB 0.039 30.174 30.300 -0.276 0.000 1.020 127 R HN 1.199 nan 8.270 nan 0.000 0.475 128 G N 0.494 109.336 108.800 0.070 0.000 2.175 128 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 128 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 128 G C 0.605 175.543 174.900 0.063 0.000 0.982 128 G CA 0.118 45.249 45.100 0.052 0.000 0.641 128 G HN 0.552 nan 8.290 nan 0.000 0.527 129 Q N -0.905 118.953 119.800 0.097 0.000 2.511 129 Q HA 0.374 4.714 4.340 -0.001 0.000 0.236 129 Q C 1.562 177.556 176.000 -0.011 0.000 0.893 129 Q CA 0.596 56.432 55.803 0.055 0.000 0.947 129 Q CB 0.070 28.864 28.738 0.093 0.000 1.110 129 Q HN 0.550 nan 8.270 nan 0.000 0.591 130 M N 1.373 120.964 119.600 -0.014 0.000 2.368 130 M HA 0.291 4.770 4.480 -0.001 0.000 0.311 130 M C 0.188 176.473 176.300 -0.024 0.000 1.168 130 M CA -0.447 54.782 55.300 -0.119 0.000 1.044 130 M CB 0.331 32.794 32.600 -0.228 0.000 1.506 130 M HN 0.007 nan 8.290 nan 0.000 0.475 131 Q N 0.904 120.673 119.800 -0.053 0.000 2.304 131 Q HA -0.098 4.241 4.340 -0.001 0.000 0.301 131 Q C 0.958 177.008 176.000 0.084 0.000 1.063 131 Q CA 0.429 56.243 55.803 0.018 0.000 0.947 131 Q CB 0.708 29.458 28.738 0.019 0.000 1.201 131 Q HN 0.519 nan 8.270 nan 0.000 0.389 132 K N 4.112 124.560 120.400 0.080 0.000 2.074 132 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 132 K C -1.042 175.626 176.600 0.113 0.000 1.048 132 K CA 1.624 57.967 56.287 0.093 0.000 0.926 132 K CB -0.521 32.019 32.500 0.065 0.000 0.713 132 K HN 0.420 nan 8.250 nan 0.000 0.444 133 P HA -0.114 nan 4.420 nan 0.000 0.218 133 P C 0.886 178.252 177.300 0.110 0.000 1.149 133 P CA 0.925 64.096 63.100 0.119 0.000 0.817 133 P CB -0.044 31.744 31.700 0.147 0.000 0.785 134 F N 0.898 120.825 119.950 -0.038 0.000 2.128 134 F HA -0.081 4.447 4.527 0.003 0.000 0.295 134 F C 2.374 178.189 175.800 0.024 0.000 1.100 134 F CA 1.343 59.276 58.000 -0.112 0.000 1.260 134 F CB -0.396 38.431 39.000 -0.288 0.000 1.009 134 F HN -0.136 nan 8.300 nan 0.000 0.476 135 E N 0.143 120.530 120.200 0.312 0.000 2.049 135 E HA -0.277 4.072 4.350 -0.001 0.000 0.198 135 E C 1.788 178.587 176.600 0.332 0.000 1.007 135 E CA 1.964 58.607 56.400 0.405 0.000 0.809 135 E CB -0.276 29.619 29.700 0.325 0.000 0.749 135 E HN 0.377 nan 8.360 nan 0.000 0.450 136 D N 0.134 120.643 120.400 0.182 0.000 2.097 136 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 136 D C 1.851 178.211 176.300 0.100 0.000 0.989 136 D CA 1.485 55.566 54.000 0.134 0.000 0.827 136 D CB -0.412 40.438 40.800 0.083 0.000 0.966 136 D HN 0.333 nan 8.370 nan 0.000 0.456 137 A N 0.547 123.378 122.820 0.018 0.000 1.933 137 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 137 A C 2.453 179.993 177.584 -0.074 0.000 1.175 137 A CA 1.806 53.816 52.037 -0.045 0.000 0.628 137 A CB -0.501 18.430 19.000 -0.117 0.000 0.814 137 A HN 0.158 nan 8.150 nan 0.000 0.444 138 S N -0.845 114.789 115.700 -0.109 0.000 2.356 138 S HA -0.094 4.375 4.470 -0.001 0.000 0.223 138 S C 1.496 176.017 174.600 -0.132 0.000 1.032 138 S CA 1.421 59.539 58.200 -0.136 0.000 1.005 138 S CB -0.513 62.680 63.200 -0.012 0.000 0.867 138 S HN 0.553 nan 8.310 nan 0.000 0.449 139 F N 1.343 121.282 119.950 -0.019 0.000 2.604 139 F HA 0.173 4.698 4.527 -0.003 0.000 0.298 139 F C 2.150 177.929 175.800 -0.035 0.000 1.131 139 F CA 0.442 58.421 58.000 -0.034 0.000 1.457 139 F CB -0.163 38.832 39.000 -0.009 0.000 1.095 139 F HN 0.184 nan 8.300 nan 0.000 0.574 140 A N -0.304 122.579 122.820 0.105 0.000 2.218 140 A HA 0.229 4.549 4.320 -0.001 0.000 0.209 140 A C 0.855 178.441 177.584 0.003 0.000 1.168 140 A CA 0.037 52.106 52.037 0.053 0.000 0.804 140 A CB -0.494 18.532 19.000 0.043 0.000 0.834 140 A HN 0.182 nan 8.150 nan 0.000 0.482 141 L N 0.175 121.375 121.223 -0.038 0.000 2.399 141 L HA 0.355 4.695 4.340 -0.001 0.000 0.266 141 L C 0.727 177.558 176.870 -0.065 0.000 1.114 141 L CA -0.674 54.130 54.840 -0.060 0.000 0.804 141 L CB 0.685 42.687 42.059 -0.095 0.000 1.146 141 L HN 0.210 nan 8.230 nan 0.000 0.451 142 R N 0.182 120.649 120.500 -0.056 0.000 2.615 142 R HA 0.241 4.580 4.340 -0.001 0.000 0.270 142 R C -0.328 175.926 176.300 -0.076 0.000 1.081 142 R CA -0.501 55.566 56.100 -0.055 0.000 1.154 142 R CB 0.827 31.103 30.300 -0.040 0.000 1.063 142 R HN 0.551 nan 8.270 nan 0.000 0.519 143 T N 1.025 115.534 114.554 -0.075 0.000 2.928 143 T HA 0.153 4.502 4.350 -0.001 0.000 0.305 143 T C 1.174 175.829 174.700 -0.076 0.000 1.035 143 T CA 1.231 63.280 62.100 -0.084 0.000 1.145 143 T CB 0.784 69.607 68.868 -0.074 0.000 0.963 143 T HN 0.862 nan 8.240 nan 0.000 0.545 144 G N 2.277 111.023 108.800 -0.089 0.000 2.176 144 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.253 144 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.253 144 G C 0.002 174.845 174.900 -0.095 0.000 0.979 144 G CA 0.263 45.312 45.100 -0.086 0.000 0.641 144 G HN 0.760 nan 8.290 nan 0.000 0.530 145 E N -0.167 119.973 120.200 -0.099 0.000 2.248 145 E HA 0.688 5.037 4.350 -0.001 0.000 0.272 145 E C -0.071 176.454 176.600 -0.125 0.000 1.008 145 E CA -0.857 55.489 56.400 -0.089 0.000 0.856 145 E CB 0.826 30.488 29.700 -0.064 0.000 1.120 145 E HN 0.309 nan 8.360 nan 0.000 0.397 146 M N 2.635 122.173 119.600 -0.102 0.000 2.383 146 M HA 0.251 4.730 4.480 -0.001 0.000 0.325 146 M C -0.286 175.991 176.300 -0.038 0.000 1.092 146 M CA -0.480 54.754 55.300 -0.110 0.000 0.961 146 M CB 1.552 34.102 32.600 -0.084 0.000 1.672 146 M HN 0.576 nan 8.290 nan 0.000 0.438 147 S N 3.050 118.737 115.700 -0.021 0.000 2.624 147 S HA 0.687 5.156 4.470 -0.001 0.000 0.263 147 S C 0.368 174.998 174.600 0.051 0.000 1.287 147 S CA -0.319 57.885 58.200 0.007 0.000 0.990 147 S CB 0.965 64.157 63.200 -0.014 0.000 0.950 147 S HN 0.870 nan 8.310 nan 0.000 0.561 148 G N -0.077 108.755 108.800 0.054 0.000 2.509 148 G HA2 0.544 4.503 3.960 -0.001 0.000 0.269 148 G HA3 0.544 4.503 3.960 -0.001 0.000 0.269 148 G C -2.908 172.038 174.900 0.076 0.000 1.416 148 G CA -1.828 43.316 45.100 0.073 0.000 1.052 148 G HN 0.616 nan 8.290 nan 0.000 0.542 149 P HA 0.265 nan 4.420 nan 0.000 0.264 149 P C -0.672 176.637 177.300 0.014 0.000 1.193 149 P CA -0.065 63.033 63.100 -0.005 0.000 0.763 149 P CB 1.122 32.822 31.700 0.000 0.000 0.810 150 V N 5.142 125.026 119.914 -0.050 0.000 2.487 150 V HA 0.404 4.523 4.120 -0.001 0.000 0.298 150 V C -0.425 175.696 176.094 0.045 0.000 1.028 150 V CA -0.371 61.972 62.300 0.072 0.000 0.860 150 V CB 1.023 32.877 31.823 0.051 0.000 0.991 150 V HN 0.327 nan 8.190 nan 0.000 0.427 151 F N 3.201 123.274 119.950 0.204 0.000 2.427 151 F HA 0.716 5.243 4.527 -0.000 0.000 0.346 151 F C 0.711 176.647 175.800 0.226 0.000 1.120 151 F CA -0.286 57.852 58.000 0.230 0.000 1.033 151 F CB 2.112 41.206 39.000 0.157 0.000 1.126 151 F HN 0.600 nan 8.300 nan 0.000 0.462 152 T N -2.046 112.757 114.554 0.415 0.000 2.804 152 T HA 0.310 4.659 4.350 -0.001 0.000 0.290 152 T C 0.383 175.232 174.700 0.247 0.000 1.099 152 T CA -0.816 61.466 62.100 0.304 0.000 1.011 152 T CB 1.598 70.640 68.868 0.289 0.000 1.291 152 T HN 0.315 nan 8.240 nan 0.000 0.523 153 D N 0.635 121.136 120.400 0.168 0.000 2.218 153 D HA -0.016 4.623 4.640 -0.001 0.000 0.204 153 D C 2.080 178.428 176.300 0.081 0.000 0.976 153 D CA 1.073 55.145 54.000 0.120 0.000 0.853 153 D CB -0.296 40.552 40.800 0.081 0.000 0.939 153 D HN 0.495 nan 8.370 nan 0.000 0.481 154 S N -0.619 115.140 115.700 0.098 0.000 2.423 154 S HA 0.224 4.693 4.470 -0.001 0.000 0.231 154 S C 1.286 175.841 174.600 -0.075 0.000 1.014 154 S CA 0.804 59.021 58.200 0.028 0.000 0.965 154 S CB 0.435 63.679 63.200 0.074 0.000 0.785 154 S HN 0.530 nan 8.310 nan 0.000 0.495 155 G N 0.314 109.098 108.800 -0.026 0.000 2.347 155 G HA2 0.174 4.134 3.960 -0.001 0.000 0.224 155 G HA3 0.174 4.134 3.960 -0.001 0.000 0.224 155 G C -1.763 173.110 174.900 -0.045 0.000 1.318 155 G CA -0.904 44.101 45.100 -0.159 0.000 1.016 155 G HN 0.193 nan 8.290 nan 0.000 0.469 156 I N 1.613 122.088 120.570 -0.158 0.000 2.433 156 I HA 0.500 4.669 4.170 -0.001 0.000 0.292 156 I C -0.425 175.576 176.117 -0.193 0.000 1.001 156 I CA -0.870 60.311 61.300 -0.200 0.000 1.119 156 I CB 1.962 39.776 38.000 -0.310 0.000 1.289 156 I HN 0.440 nan 8.210 nan 0.000 0.438 157 H N 6.127 125.191 119.070 -0.010 0.000 2.622 157 H HA 0.643 5.197 4.556 -0.004 0.000 0.363 157 H C -0.742 174.653 175.328 0.112 0.000 1.151 157 H CA -0.812 55.326 56.048 0.150 0.000 1.184 157 H CB 3.012 33.008 29.762 0.389 0.000 1.643 157 H HN 0.514 nan 8.280 nan 0.000 0.531 158 I N 0.120 120.881 120.570 0.319 0.000 2.530 158 I HA 0.596 4.765 4.170 -0.001 0.000 0.297 158 I C -0.849 175.544 176.117 0.461 0.000 1.011 158 I CA -0.961 60.533 61.300 0.323 0.000 1.107 158 I CB 1.971 40.173 38.000 0.336 0.000 1.285 158 I HN 0.357 nan 8.210 nan 0.000 0.436 159 I N 5.590 126.323 120.570 0.273 0.000 2.545 159 I HA 0.446 4.615 4.170 -0.001 0.000 0.292 159 I C -1.199 174.867 176.117 -0.085 0.000 1.040 159 I CA -0.840 60.560 61.300 0.166 0.000 1.068 159 I CB 2.492 40.426 38.000 -0.111 0.000 1.251 159 I HN 0.481 nan 8.210 nan 0.000 0.424 160 L N 6.239 127.322 121.223 -0.234 0.000 2.343 160 L HA 0.514 4.853 4.340 -0.001 0.000 0.278 160 L C -0.314 176.427 176.870 -0.215 0.000 0.996 160 L CA -0.255 54.317 54.840 -0.446 0.000 0.831 160 L CB 1.302 42.744 42.059 -1.028 0.000 1.232 160 L HN 0.565 nan 8.230 nan 0.000 0.413 161 R N 2.229 122.621 120.500 -0.181 0.000 2.298 161 R HA 0.362 4.702 4.340 -0.001 0.000 0.310 161 R C 0.432 176.651 176.300 -0.134 0.000 1.068 161 R CA 0.764 56.774 56.100 -0.149 0.000 0.957 161 R CB 0.870 31.072 30.300 -0.164 0.000 1.003 161 R HN 0.889 nan 8.270 nan 0.000 0.454 162 T N -0.332 114.156 114.554 -0.109 0.000 2.969 162 T HA 0.241 4.590 4.350 -0.001 0.000 0.250 162 T C 0.182 174.832 174.700 -0.084 0.000 1.021 162 T CA -0.115 61.934 62.100 -0.085 0.000 1.003 162 T CB 0.369 69.206 68.868 -0.051 0.000 1.040 162 T HN 0.633 nan 8.240 nan 0.000 0.492 163 E N 0.000 120.134 120.200 -0.110 0.000 2.725 163 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 163 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 163 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440