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 3jyj_1_B 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 0.000 176.648 176.600 0.081 0.000 1.382 51 E CA 0.000 56.445 56.400 0.075 0.000 0.976 51 E CB 0.000 29.779 29.700 0.131 0.000 0.812 52 P HA 0.220 nan 4.420 nan 0.000 0.271 52 P C 0.312 177.684 177.300 0.119 0.000 1.218 52 P CA 0.090 63.225 63.100 0.059 0.000 0.780 52 P CB 1.135 32.831 31.700 -0.008 0.000 0.901 53 A N 3.255 126.117 122.820 0.070 0.000 2.019 53 A HA -0.078 4.239 4.320 -0.004 0.000 0.219 53 A C 1.090 178.742 177.584 0.114 0.000 1.164 53 A CA 1.082 53.169 52.037 0.084 0.000 0.644 53 A CB -0.184 18.843 19.000 0.045 0.000 0.805 53 A HN 0.635 nan 8.150 nan 0.000 0.449 54 R N -1.513 119.007 120.500 0.033 0.000 2.771 54 R HA 0.518 4.855 4.340 -0.004 0.000 0.274 54 R C -1.273 174.853 176.300 -0.290 0.000 0.987 54 R CA -0.380 55.677 56.100 -0.072 0.000 0.908 54 R CB 2.388 32.649 30.300 -0.065 0.000 1.213 54 R HN 0.206 nan 8.270 nan 0.000 0.468 55 V N -1.207 118.314 119.914 -0.654 0.000 2.919 55 V HA 0.690 4.807 4.120 -0.004 0.000 0.316 55 V C -0.418 175.260 176.094 -0.694 0.000 1.077 55 V CA -1.050 60.812 62.300 -0.730 0.000 0.977 55 V CB 2.094 33.322 31.823 -0.991 0.000 1.039 55 V HN 0.720 nan 8.190 nan 0.000 0.441 56 R N 0.872 121.130 120.500 -0.403 0.000 2.637 56 R HA 0.816 5.153 4.340 -0.004 0.000 0.291 56 R C -1.703 174.530 176.300 -0.112 0.000 0.963 56 R CA -0.249 55.728 56.100 -0.205 0.000 0.901 56 R CB 1.774 32.014 30.300 -0.100 0.000 1.160 56 R HN 0.980 nan 8.270 nan 0.000 0.457 57 C N 1.001 120.357 119.300 0.093 0.000 2.888 57 C HA 0.536 4.994 4.460 -0.004 0.000 0.308 57 C C -0.495 174.618 174.990 0.205 0.000 1.213 57 C CA -0.589 58.518 59.018 0.148 0.000 1.461 57 C CB 2.432 30.357 27.740 0.309 0.000 1.934 57 C HN 0.832 nan 8.230 nan 0.000 0.474 58 S N -0.005 115.792 115.700 0.162 0.000 2.593 58 S HA 0.788 5.255 4.470 -0.004 0.000 0.297 58 S C -0.767 174.154 174.600 0.534 0.000 1.112 58 S CA -0.476 57.910 58.200 0.310 0.000 1.043 58 S CB 1.070 64.425 63.200 0.257 0.000 1.054 58 S HN 0.980 nan 8.310 nan 0.000 0.516 59 H N -0.663 118.709 119.070 0.504 0.000 2.990 59 H HA 0.766 5.319 4.556 -0.005 0.000 0.343 59 H C -1.645 173.914 175.328 0.384 0.000 1.270 59 H CA -1.216 55.195 56.048 0.605 0.000 1.118 59 H CB 0.986 31.111 29.762 0.605 0.000 1.861 59 H HN 0.497 nan 8.280 nan 0.000 0.544 60 L N 2.737 123.996 121.223 0.061 0.000 2.372 60 L HA 0.430 4.767 4.340 -0.004 0.000 0.274 60 L C -1.706 175.029 176.870 -0.225 0.000 0.988 60 L CA -1.219 53.464 54.840 -0.260 0.000 0.833 60 L CB 1.486 43.316 42.059 -0.382 0.000 1.236 60 L HN 0.634 nan 8.230 nan 0.000 0.410 61 L N 6.051 127.051 121.223 -0.371 0.000 2.307 61 L HA 0.610 4.947 4.340 -0.004 0.000 0.284 61 L C -1.133 175.638 176.870 -0.165 0.000 1.023 61 L CA -0.203 54.447 54.840 -0.317 0.000 0.810 61 L CB 1.862 43.697 42.059 -0.373 0.000 1.231 61 L HN 0.336 nan 8.230 nan 0.000 0.423 62 V N 5.627 125.466 119.914 -0.124 0.000 2.350 62 V HA 0.436 4.554 4.120 -0.004 0.000 0.285 62 V C 0.150 176.206 176.094 -0.063 0.000 1.014 62 V CA -0.804 61.470 62.300 -0.045 0.000 0.831 62 V CB 1.088 32.929 31.823 0.030 0.000 1.000 62 V HN 0.746 nan 8.190 nan 0.000 0.433 63 K N 3.254 123.604 120.400 -0.083 0.000 2.102 63 K HA 0.620 4.938 4.320 -0.004 0.000 0.244 63 K C -0.362 176.217 176.600 -0.035 0.000 1.021 63 K CA -0.556 55.659 56.287 -0.120 0.000 0.913 63 K CB 0.846 33.260 32.500 -0.143 0.000 1.062 63 K HN 0.968 nan 8.250 nan 0.000 0.485 64 H N -3.230 115.828 119.070 -0.021 0.000 2.931 64 H HA 0.214 4.767 4.556 -0.004 0.000 0.331 64 H C 0.545 175.870 175.328 -0.005 0.000 1.273 64 H CA -0.741 55.301 56.048 -0.010 0.000 1.171 64 H CB 0.919 30.687 29.762 0.010 0.000 1.898 64 H HN 0.472 nan 8.280 nan 0.000 0.562 65 S N -0.856 114.946 115.700 0.171 0.000 2.442 65 S HA -0.183 4.284 4.470 -0.004 0.000 0.236 65 S C 0.928 175.581 174.600 0.088 0.000 1.007 65 S CA 1.020 59.272 58.200 0.085 0.000 0.965 65 S CB -0.302 62.945 63.200 0.078 0.000 0.773 65 S HN 0.653 nan 8.310 nan 0.000 0.504 66 Q N 1.348 121.290 119.800 0.237 0.000 2.280 66 Q HA 0.390 4.728 4.340 -0.004 0.000 0.201 66 Q C 0.073 176.053 176.000 -0.032 0.000 0.890 66 Q CA -0.032 55.864 55.803 0.155 0.000 0.947 66 Q CB 0.246 29.153 28.738 0.281 0.000 1.081 66 Q HN 0.490 nan 8.270 nan 0.000 0.502 67 S N 1.268 116.744 115.700 -0.374 0.000 2.576 67 S HA 0.045 4.513 4.470 -0.004 0.000 0.272 67 S C 1.349 175.878 174.600 -0.120 0.000 1.352 67 S CA -0.289 57.717 58.200 -0.323 0.000 1.021 67 S CB 1.204 64.162 63.200 -0.405 0.000 0.887 67 S HN 0.234 nan 8.310 nan 0.000 0.542 68 R N 1.590 122.049 120.500 -0.069 0.000 2.096 68 R HA -0.026 4.311 4.340 -0.004 0.000 0.240 68 R C 0.873 177.154 176.300 -0.032 0.000 1.139 68 R CA 1.727 57.810 56.100 -0.029 0.000 0.952 68 R CB -0.034 30.260 30.300 -0.011 0.000 0.854 68 R HN 0.578 nan 8.270 nan 0.000 0.436 69 R N 0.415 120.889 120.500 -0.044 0.000 2.443 69 R HA 0.280 4.617 4.340 -0.004 0.000 0.287 69 R C -2.285 173.983 176.300 -0.054 0.000 1.425 69 R CA -1.836 54.242 56.100 -0.037 0.000 1.300 69 R CB 1.400 31.687 30.300 -0.022 0.000 1.129 69 R HN 0.110 nan 8.270 nan 0.000 0.577 70 P HA 0.104 nan 4.420 nan 0.000 0.225 70 P C -0.925 176.343 177.300 -0.053 0.000 1.768 70 P CA 0.129 63.189 63.100 -0.067 0.000 0.943 70 P CB 0.570 32.238 31.700 -0.053 0.000 1.936 71 S N 0.109 115.777 115.700 -0.052 0.000 2.541 71 S HA 0.706 5.174 4.470 -0.004 0.000 0.271 71 S C -0.808 173.761 174.600 -0.052 0.000 1.133 71 S CA -0.257 57.915 58.200 -0.046 0.000 0.876 71 S CB 1.519 64.706 63.200 -0.023 0.000 1.105 71 S HN 0.368 nan 8.310 nan 0.000 0.470 72 S N 2.876 118.534 115.700 -0.070 0.000 2.672 72 S HA 0.448 4.915 4.470 -0.004 0.000 0.271 72 S C 0.833 175.407 174.600 -0.044 0.000 1.171 72 S CA -0.651 57.510 58.200 -0.065 0.000 0.817 72 S CB 0.006 63.090 63.200 -0.193 0.000 1.150 72 S HN 1.067 nan 8.310 nan 0.000 0.478 73 W N 1.263 122.550 121.300 -0.022 0.000 2.331 73 W HA -0.094 4.565 4.660 -0.002 0.000 0.291 73 W C 1.323 177.831 176.519 -0.018 0.000 1.214 73 W CA 1.264 58.596 57.345 -0.022 0.000 1.228 73 W CB -1.054 28.388 29.460 -0.030 0.000 1.135 73 W HN 0.695 nan 8.180 nan 0.000 0.537 74 R N 0.698 120.732 120.500 -0.775 0.000 2.073 74 R HA 0.036 4.373 4.340 -0.004 0.000 0.229 74 R C 0.545 176.668 176.300 -0.295 0.000 1.120 74 R CA 1.133 56.801 56.100 -0.719 0.000 0.967 74 R CB -0.264 29.456 30.300 -0.966 0.000 0.862 74 R HN 0.267 nan 8.270 nan 0.000 0.436 75 Q N -0.522 119.144 119.800 -0.223 0.000 2.284 75 Q HA 0.071 4.408 4.340 -0.004 0.000 0.269 75 Q C -0.167 175.786 176.000 -0.079 0.000 1.026 75 Q CA -0.333 55.397 55.803 -0.121 0.000 0.831 75 Q CB 2.381 31.050 28.738 -0.115 0.000 1.322 75 Q HN 0.189 nan 8.270 nan 0.000 0.419 76 E N 1.000 121.174 120.200 -0.044 0.000 2.274 76 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 76 E C 0.089 176.671 176.600 -0.030 0.000 0.996 76 E CA 0.899 57.283 56.400 -0.027 0.000 0.840 76 E CB 0.375 30.068 29.700 -0.012 0.000 0.772 76 E HN 0.410 nan 8.360 nan 0.000 0.491 77 Q N 0.866 120.644 119.800 -0.035 0.000 2.275 77 Q HA 0.337 4.674 4.340 -0.004 0.000 0.266 77 Q C -1.507 174.470 176.000 -0.039 0.000 1.002 77 Q CA -0.335 55.449 55.803 -0.032 0.000 0.761 77 Q CB 1.612 30.338 28.738 -0.020 0.000 1.255 77 Q HN 0.125 nan 8.270 nan 0.000 0.446 78 I N 4.331 124.876 120.570 -0.043 0.000 2.312 78 I HA 0.174 4.342 4.170 -0.004 0.000 0.291 78 I C 0.813 176.919 176.117 -0.019 0.000 1.031 78 I CA 0.048 61.322 61.300 -0.044 0.000 1.293 78 I CB 1.207 39.171 38.000 -0.061 0.000 1.403 78 I HN 0.886 nan 8.210 nan 0.000 0.484 79 T N 2.787 117.333 114.554 -0.013 0.000 3.044 79 T HA 0.105 4.452 4.350 -0.004 0.000 0.260 79 T C 0.876 175.584 174.700 0.013 0.000 1.019 79 T CA -0.519 61.582 62.100 0.001 0.000 0.921 79 T CB 0.076 68.940 68.868 -0.006 0.000 1.053 79 T HN 0.648 nan 8.240 nan 0.000 0.533 80 R N 1.961 122.469 120.500 0.014 0.000 2.738 80 R HA 0.416 4.754 4.340 -0.004 0.000 0.268 80 R C 0.199 176.532 176.300 0.055 0.000 1.062 80 R CA -0.216 55.896 56.100 0.020 0.000 1.158 80 R CB -0.152 30.154 30.300 0.009 0.000 1.046 80 R HN 0.221 nan 8.270 nan 0.000 0.493 81 T N -1.639 112.930 114.554 0.025 0.000 2.847 81 T HA -0.004 4.344 4.350 -0.004 0.000 0.279 81 T C 1.099 175.775 174.700 -0.040 0.000 0.984 81 T CA -0.612 61.490 62.100 0.004 0.000 0.988 81 T CB 1.514 70.369 68.868 -0.022 0.000 1.040 81 T HN 0.795 nan 8.240 nan 0.000 0.528 82 Q N 0.085 119.756 119.800 -0.216 0.000 2.096 82 Q HA -0.226 4.112 4.340 -0.004 0.000 0.204 82 Q C 2.116 178.058 176.000 -0.097 0.000 0.982 82 Q CA 2.142 57.732 55.803 -0.355 0.000 0.850 82 Q CB -0.227 28.174 28.738 -0.561 0.000 0.901 82 Q HN 0.962 nan 8.270 nan 0.000 0.422 83 E N 0.330 120.489 120.200 -0.069 0.000 2.065 83 E HA -0.272 4.076 4.350 -0.004 0.000 0.201 83 E C 1.664 178.247 176.600 -0.028 0.000 1.016 83 E CA 1.810 58.193 56.400 -0.029 0.000 0.818 83 E CB -0.071 29.610 29.700 -0.031 0.000 0.749 83 E HN 0.466 nan 8.360 nan 0.000 0.453 84 E N 0.103 120.283 120.200 -0.033 0.000 2.077 84 E HA -0.173 4.174 4.350 -0.004 0.000 0.193 84 E C 2.063 178.636 176.600 -0.045 0.000 0.989 84 E CA 0.971 57.347 56.400 -0.040 0.000 0.800 84 E CB -0.181 29.500 29.700 -0.033 0.000 0.746 84 E HN 0.442 nan 8.360 nan 0.000 0.452 85 A N 1.116 123.928 122.820 -0.013 0.000 1.883 85 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 85 A C 2.170 179.737 177.584 -0.028 0.000 1.186 85 A CA 1.255 53.293 52.037 0.002 0.000 0.624 85 A CB -0.615 18.437 19.000 0.086 0.000 0.822 85 A HN 0.248 nan 8.150 nan 0.000 0.444 86 L N 0.427 121.645 121.223 -0.009 0.000 2.083 86 L HA -0.159 4.179 4.340 -0.004 0.000 0.209 86 L C 2.413 179.253 176.870 -0.050 0.000 1.083 86 L CA 2.707 57.542 54.840 -0.008 0.000 0.752 86 L CB -0.587 41.518 42.059 0.076 0.000 0.899 86 L HN 0.682 nan 8.230 nan 0.000 0.433 87 E N -0.754 119.406 120.200 -0.067 0.000 2.150 87 E HA -0.223 4.124 4.350 -0.004 0.000 0.193 87 E C 2.127 178.606 176.600 -0.201 0.000 0.985 87 E CA 1.264 57.601 56.400 -0.106 0.000 0.814 87 E CB -0.353 29.293 29.700 -0.091 0.000 0.752 87 E HN 0.585 nan 8.360 nan 0.000 0.466 88 L N 0.684 121.762 121.223 -0.241 0.000 2.056 88 L HA -0.146 4.192 4.340 -0.004 0.000 0.207 88 L C 2.592 179.101 176.870 -0.601 0.000 1.078 88 L CA 0.618 55.166 54.840 -0.486 0.000 0.749 88 L CB -0.259 41.577 42.059 -0.372 0.000 0.901 88 L HN 0.290 nan 8.230 nan 0.000 0.433 89 I N 0.044 120.474 120.570 -0.233 0.000 2.226 89 I HA -0.266 3.901 4.170 -0.004 0.000 0.245 89 I C 2.113 178.192 176.117 -0.063 0.000 1.100 89 I CA 1.363 62.631 61.300 -0.054 0.000 1.374 89 I CB -1.007 36.985 38.000 -0.014 0.000 1.057 89 I HN 0.376 nan 8.210 nan 0.000 0.413 90 N N 1.162 119.803 118.700 -0.099 0.000 2.188 90 N HA -0.098 4.639 4.740 -0.004 0.000 0.184 90 N C 1.938 177.395 175.510 -0.089 0.000 1.018 90 N CA 1.419 54.434 53.050 -0.059 0.000 0.858 90 N CB -0.531 37.928 38.487 -0.046 0.000 0.989 90 N HN 0.392 nan 8.380 nan 0.000 0.426 91 G N -0.652 108.022 108.800 -0.211 0.000 2.408 91 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.217 91 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.217 91 G C 1.343 176.172 174.900 -0.118 0.000 1.150 91 G CA 0.350 45.319 45.100 -0.218 0.000 0.776 91 G HN 0.385 nan 8.290 nan 0.000 0.542 92 Y N 0.227 120.485 120.300 -0.071 0.000 2.263 92 Y HA 0.059 4.607 4.550 -0.003 0.000 0.292 92 Y C 2.724 178.621 175.900 -0.006 0.000 1.130 92 Y CA 0.070 58.135 58.100 -0.057 0.000 1.179 92 Y CB -0.049 38.365 38.460 -0.077 0.000 0.998 92 Y HN 0.101 nan 8.280 nan 0.000 0.532 93 I N -0.351 120.310 120.570 0.152 0.000 2.286 93 I HA -0.346 3.821 4.170 -0.004 0.000 0.248 93 I C 2.501 178.674 176.117 0.094 0.000 1.115 93 I CA 1.108 62.483 61.300 0.125 0.000 1.392 93 I CB -0.460 37.597 38.000 0.096 0.000 1.065 93 I HN 0.171 nan 8.210 nan 0.000 0.418 94 Q N 0.070 119.907 119.800 0.061 0.000 2.079 94 Q HA -0.182 4.156 4.340 -0.004 0.000 0.200 94 Q C 2.581 178.616 176.000 0.058 0.000 0.974 94 Q CA 1.619 57.449 55.803 0.044 0.000 0.840 94 Q CB -0.432 28.315 28.738 0.014 0.000 0.898 94 Q HN 0.546 nan 8.270 nan 0.000 0.430 95 K N 0.104 120.549 120.400 0.074 0.000 2.097 95 K HA 0.026 4.344 4.320 -0.004 0.000 0.206 95 K C 2.074 178.726 176.600 0.088 0.000 1.049 95 K CA 1.284 57.619 56.287 0.080 0.000 0.933 95 K CB -0.606 31.958 32.500 0.106 0.000 0.717 95 K HN 0.541 nan 8.250 nan 0.000 0.442 96 I N 0.264 120.899 120.570 0.107 0.000 2.353 96 I HA -0.150 4.017 4.170 -0.004 0.000 0.248 96 I C 2.418 178.594 176.117 0.097 0.000 1.119 96 I CA 1.346 62.717 61.300 0.119 0.000 1.417 96 I CB -0.070 38.034 38.000 0.173 0.000 1.078 96 I HN 0.156 nan 8.210 nan 0.000 0.421 97 K N 0.326 120.776 120.400 0.084 0.000 2.116 97 K HA -0.097 4.221 4.320 -0.004 0.000 0.203 97 K C 2.329 178.959 176.600 0.051 0.000 1.052 97 K CA 1.520 57.846 56.287 0.065 0.000 0.952 97 K CB -0.047 32.487 32.500 0.057 0.000 0.729 97 K HN 0.336 nan 8.250 nan 0.000 0.446 98 S N -0.813 114.917 115.700 0.049 0.000 2.371 98 S HA -0.017 4.451 4.470 -0.004 0.000 0.224 98 S C 1.587 176.212 174.600 0.041 0.000 1.029 98 S CA 1.088 59.311 58.200 0.039 0.000 0.978 98 S CB 0.015 63.236 63.200 0.035 0.000 0.833 98 S HN 0.410 nan 8.310 nan 0.000 0.466 99 G N 0.816 109.647 108.800 0.051 0.000 2.168 99 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.197 99 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.197 99 G C 0.439 175.369 174.900 0.050 0.000 0.997 99 G CA 0.285 45.416 45.100 0.051 0.000 0.658 99 G HN 0.579 nan 8.290 nan 0.000 0.513 100 E N -0.025 120.205 120.200 0.051 0.000 2.153 100 E HA 0.065 4.413 4.350 -0.004 0.000 0.194 100 E C 0.860 177.495 176.600 0.059 0.000 0.988 100 E CA 1.080 57.510 56.400 0.050 0.000 0.811 100 E CB 0.125 29.855 29.700 0.049 0.000 0.746 100 E HN 0.550 nan 8.360 nan 0.000 0.466 101 E N 0.964 121.207 120.200 0.071 0.000 2.393 101 E HA 0.176 4.523 4.350 -0.004 0.000 0.273 101 E C -1.359 175.290 176.600 0.082 0.000 0.918 101 E CA -0.626 55.820 56.400 0.076 0.000 0.773 101 E CB 1.978 31.736 29.700 0.097 0.000 1.275 101 E HN 0.069 nan 8.360 nan 0.000 0.451 102 D N -0.547 119.900 120.400 0.077 0.000 2.326 102 D HA 0.178 4.816 4.640 -0.004 0.000 0.248 102 D C 0.804 177.178 176.300 0.125 0.000 1.001 102 D CA -0.702 53.363 54.000 0.108 0.000 0.961 102 D CB 0.821 41.679 40.800 0.098 0.000 1.183 102 D HN 0.296 nan 8.370 nan 0.000 0.502 103 F N 0.649 120.620 119.950 0.033 0.000 2.043 103 F HA -0.243 4.281 4.527 -0.005 0.000 0.297 103 F C 1.936 177.746 175.800 0.016 0.000 1.118 103 F CA 2.036 60.056 58.000 0.033 0.000 1.202 103 F CB -0.084 38.940 39.000 0.040 0.000 0.965 103 F HN 0.421 nan 8.300 nan 0.000 0.482 104 E N -0.416 119.945 120.200 0.268 0.000 2.160 104 E HA -0.205 4.143 4.350 -0.004 0.000 0.195 104 E C 2.378 178.975 176.600 -0.006 0.000 0.991 104 E CA 1.424 57.913 56.400 0.148 0.000 0.810 104 E CB -0.524 29.257 29.700 0.135 0.000 0.742 104 E HN 0.412 nan 8.360 nan 0.000 0.466 105 S N -0.022 115.670 115.700 -0.013 0.000 2.395 105 S HA -0.036 4.432 4.470 -0.004 0.000 0.225 105 S C 1.881 176.400 174.600 -0.134 0.000 1.027 105 S CA 0.473 58.635 58.200 -0.062 0.000 0.965 105 S CB -0.139 63.047 63.200 -0.024 0.000 0.812 105 S HN 0.211 nan 8.310 nan 0.000 0.482 106 L N 1.099 122.247 121.223 -0.126 0.000 2.093 106 L HA 0.020 4.358 4.340 -0.004 0.000 0.208 106 L C 3.157 179.860 176.870 -0.278 0.000 1.085 106 L CA 1.139 55.889 54.840 -0.149 0.000 0.755 106 L CB -0.859 41.110 42.059 -0.150 0.000 0.904 106 L HN 0.481 nan 8.230 nan 0.000 0.435 107 A N -0.243 122.379 122.820 -0.329 0.000 1.877 107 A HA -0.252 4.066 4.320 -0.004 0.000 0.216 107 A C 2.558 180.047 177.584 -0.158 0.000 1.186 107 A CA 2.012 53.882 52.037 -0.279 0.000 0.620 107 A CB -0.789 18.063 19.000 -0.247 0.000 0.822 107 A HN 0.424 nan 8.150 nan 0.000 0.443 108 S N -0.461 115.140 115.700 -0.165 0.000 2.387 108 S HA -0.287 4.181 4.470 -0.004 0.000 0.230 108 S C 2.028 176.502 174.600 -0.210 0.000 1.035 108 S CA 2.007 60.097 58.200 -0.183 0.000 1.014 108 S CB -0.407 62.694 63.200 -0.166 0.000 0.836 108 S HN 0.706 nan 8.310 nan 0.000 0.466 109 Q N -1.295 118.286 119.800 -0.364 0.000 2.165 109 Q HA 0.175 4.513 4.340 -0.004 0.000 0.197 109 Q C 1.113 176.823 176.000 -0.483 0.000 0.952 109 Q CA 1.062 56.499 55.803 -0.610 0.000 0.848 109 Q CB -0.025 27.899 28.738 -1.357 0.000 0.931 109 Q HN 0.678 nan 8.270 nan 0.000 0.470 110 F N -0.290 119.652 119.950 -0.014 0.000 2.682 110 F HA 0.280 4.806 4.527 -0.002 0.000 0.308 110 F C 0.704 176.441 175.800 -0.105 0.000 1.093 110 F CA -0.470 57.456 58.000 -0.125 0.000 1.244 110 F CB 0.664 39.393 39.000 -0.452 0.000 1.052 110 F HN -0.209 nan 8.300 nan 0.000 0.573 111 S N 0.720 116.493 115.700 0.122 0.000 2.548 111 S HA 0.062 4.529 4.470 -0.004 0.000 0.277 111 S C 0.970 175.663 174.600 0.156 0.000 1.315 111 S CA -0.398 57.839 58.200 0.062 0.000 1.050 111 S CB 0.415 63.605 63.200 -0.017 0.000 0.918 111 S HN 0.141 nan 8.310 nan 0.000 0.497 112 D N 2.408 122.795 120.400 -0.022 0.000 2.349 112 D HA 0.063 4.700 4.640 -0.004 0.000 0.224 112 D C 0.501 176.831 176.300 0.050 0.000 1.029 112 D CA 0.190 54.132 54.000 -0.096 0.000 0.879 112 D CB -0.078 40.638 40.800 -0.140 0.000 0.906 112 D HN 0.440 nan 8.370 nan 0.000 0.528 113 C N 1.350 120.716 119.300 0.110 0.000 2.405 113 C HA 0.219 4.677 4.460 -0.004 0.000 0.365 113 C C 2.284 177.417 174.990 0.239 0.000 1.233 113 C CA -0.300 58.808 59.018 0.151 0.000 2.230 113 C CB 0.581 28.410 27.740 0.147 0.000 2.443 113 C HN 0.308 nan 8.230 nan 0.000 0.556 114 S N 2.608 118.416 115.700 0.180 0.000 2.500 114 S HA -0.140 4.327 4.470 -0.004 0.000 0.239 114 S C 1.511 176.115 174.600 0.007 0.000 0.989 114 S CA 1.264 59.520 58.200 0.093 0.000 0.951 114 S CB -0.607 62.628 63.200 0.058 0.000 0.759 114 S HN 1.156 nan 8.310 nan 0.000 0.523 115 S N 1.650 117.392 115.700 0.071 0.000 2.547 115 S HA 0.239 4.706 4.470 -0.004 0.000 0.235 115 S C 1.875 176.478 174.600 0.005 0.000 0.980 115 S CA 0.417 58.652 58.200 0.058 0.000 0.941 115 S CB -0.630 62.665 63.200 0.159 0.000 0.763 115 S HN 0.719 nan 8.310 nan 0.000 0.532 116 A N 3.476 126.274 122.820 -0.036 0.000 1.997 116 A HA -0.227 4.090 4.320 -0.004 0.000 0.221 116 A C 2.228 179.663 177.584 -0.250 0.000 1.172 116 A CA 1.850 53.808 52.037 -0.131 0.000 0.645 116 A CB -0.776 18.134 19.000 -0.149 0.000 0.813 116 A HN 0.864 nan 8.150 nan 0.000 0.454 117 K N -0.819 119.404 120.400 -0.294 0.000 2.283 117 K HA 0.182 4.500 4.320 -0.004 0.000 0.202 117 K C 1.179 177.691 176.600 -0.147 0.000 1.048 117 K CA 1.174 57.300 56.287 -0.268 0.000 0.948 117 K CB -0.265 32.083 32.500 -0.253 0.000 0.742 117 K HN 0.304 nan 8.250 nan 0.000 0.458 118 A N 1.860 124.627 122.820 -0.088 0.000 2.610 118 A HA 0.252 4.569 4.320 -0.004 0.000 0.286 118 A C -0.271 177.311 177.584 -0.003 0.000 1.306 118 A CA -0.649 51.368 52.037 -0.033 0.000 0.942 118 A CB -0.365 18.634 19.000 -0.001 0.000 1.112 118 A HN 0.371 nan 8.150 nan 0.000 0.527 119 R N -1.298 119.181 120.500 -0.035 0.000 3.502 119 R HA -0.274 4.063 4.340 -0.004 0.000 0.266 119 R C 1.156 177.503 176.300 0.078 0.000 1.077 119 R CA 0.704 56.800 56.100 -0.005 0.000 0.718 119 R CB -2.299 28.004 30.300 0.005 0.000 1.120 119 R HN 1.628 nan 8.270 nan 0.000 0.457 120 G N -0.290 108.568 108.800 0.096 0.000 2.217 120 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.246 120 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.246 120 G C -0.114 174.953 174.900 0.278 0.000 0.990 120 G CA 0.147 45.379 45.100 0.219 0.000 0.627 120 G HN 0.557 nan 8.290 nan 0.000 0.522 121 D N 0.551 121.057 120.400 0.177 0.000 2.417 121 D HA 0.416 5.053 4.640 -0.004 0.000 0.250 121 D C 1.631 178.015 176.300 0.140 0.000 1.166 121 D CA -0.119 53.974 54.000 0.154 0.000 0.881 121 D CB 0.334 41.191 40.800 0.095 0.000 1.164 121 D HN 0.171 nan 8.370 nan 0.000 0.467 122 L N 3.137 124.452 121.223 0.153 0.000 2.554 122 L HA 0.326 4.664 4.340 -0.004 0.000 0.225 122 L C 1.430 178.370 176.870 0.118 0.000 1.104 122 L CA 0.285 55.183 54.840 0.097 0.000 0.866 122 L CB -0.711 41.370 42.059 0.037 0.000 1.047 122 L HN 0.758 nan 8.230 nan 0.000 0.468 123 G N 0.341 109.221 108.800 0.133 0.000 2.796 123 G HA2 -0.094 3.863 3.960 -0.004 0.000 0.571 123 G HA3 -0.094 3.863 3.960 -0.004 0.000 0.571 123 G C -0.217 174.791 174.900 0.179 0.000 1.370 123 G CA -0.546 44.626 45.100 0.120 0.000 0.856 123 G HN 0.377 nan 8.290 nan 0.000 0.538 124 A N -0.200 122.679 122.820 0.098 0.000 2.371 124 A HA 0.912 5.229 4.320 -0.004 0.000 0.257 124 A C 0.007 177.692 177.584 0.169 0.000 1.089 124 A CA 1.014 53.070 52.037 0.031 0.000 0.794 124 A CB 0.125 19.107 19.000 -0.029 0.000 1.029 124 A HN 2.173 nan 8.150 nan 0.000 0.488 125 F N -0.295 119.673 119.950 0.029 0.000 2.668 125 F HA 0.731 5.255 4.527 -0.005 0.000 0.309 125 F C -0.008 175.883 175.800 0.153 0.000 1.117 125 F CA -0.570 57.475 58.000 0.076 0.000 0.951 125 F CB 0.958 40.010 39.000 0.086 0.000 1.323 125 F HN 0.598 nan 8.300 nan 0.000 0.451 126 S N 0.590 116.513 115.700 0.371 0.000 2.747 126 S HA 0.633 5.100 4.470 -0.004 0.000 0.300 126 S C -0.360 174.482 174.600 0.405 0.000 1.121 126 S CA -1.260 57.144 58.200 0.340 0.000 0.995 126 S CB 1.151 64.460 63.200 0.183 0.000 1.113 126 S HN 0.745 nan 8.310 nan 0.000 0.547 127 R N 0.231 120.839 120.500 0.180 0.000 2.585 127 R HA 0.313 4.650 4.340 -0.004 0.000 0.275 127 R C 1.365 177.710 176.300 0.075 0.000 1.018 127 R CA 1.228 57.338 56.100 0.016 0.000 1.072 127 R CB -0.629 29.555 30.300 -0.193 0.000 0.953 127 R HN 1.382 nan 8.270 nan 0.000 0.419 128 G N 1.783 110.627 108.800 0.073 0.000 2.176 128 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.253 128 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.253 128 G C 0.648 175.585 174.900 0.062 0.000 0.979 128 G CA 0.315 45.446 45.100 0.051 0.000 0.641 128 G HN 0.633 nan 8.290 nan 0.000 0.530 129 Q N -0.979 118.885 119.800 0.105 0.000 2.352 129 Q HA 0.380 4.718 4.340 -0.004 0.000 0.212 129 Q C 0.955 176.924 176.000 -0.053 0.000 0.888 129 Q CA 0.511 56.348 55.803 0.057 0.000 0.934 129 Q CB 0.447 29.268 28.738 0.138 0.000 1.093 129 Q HN 0.538 nan 8.270 nan 0.000 0.523 130 M N 0.397 119.968 119.600 -0.050 0.000 2.619 130 M HA 0.295 4.773 4.480 -0.004 0.000 0.297 130 M C -0.648 175.634 176.300 -0.029 0.000 1.229 130 M CA -0.631 54.574 55.300 -0.158 0.000 0.860 130 M CB 1.882 34.261 32.600 -0.369 0.000 1.741 130 M HN -0.056 nan 8.290 nan 0.000 0.462 131 Q N 1.762 121.534 119.800 -0.048 0.000 2.304 131 Q HA -0.073 4.264 4.340 -0.004 0.000 0.315 131 Q C 1.140 177.194 176.000 0.091 0.000 1.075 131 Q CA 0.522 56.340 55.803 0.025 0.000 0.988 131 Q CB 1.070 29.826 28.738 0.030 0.000 1.146 131 Q HN 0.511 nan 8.270 nan 0.000 0.383 132 K N 4.179 124.625 120.400 0.077 0.000 2.052 132 K HA -0.229 4.088 4.320 -0.004 0.000 0.215 132 K C -1.070 175.593 176.600 0.105 0.000 1.053 132 K CA 2.208 58.544 56.287 0.081 0.000 0.934 132 K CB -0.924 31.610 32.500 0.057 0.000 0.717 132 K HN 0.432 nan 8.250 nan 0.000 0.450 133 P HA -0.113 nan 4.420 nan 0.000 0.217 133 P C 1.290 178.659 177.300 0.115 0.000 1.150 133 P CA 1.062 64.233 63.100 0.117 0.000 0.832 133 P CB -0.169 31.617 31.700 0.142 0.000 0.787 134 F N 0.863 120.793 119.950 -0.034 0.000 2.128 134 F HA -0.115 4.410 4.527 -0.004 0.000 0.295 134 F C 2.408 178.236 175.800 0.047 0.000 1.100 134 F CA 1.445 59.390 58.000 -0.091 0.000 1.260 134 F CB -0.404 38.452 39.000 -0.240 0.000 1.009 134 F HN -0.137 nan 8.300 nan 0.000 0.476 135 E N 0.144 120.543 120.200 0.331 0.000 2.070 135 E HA -0.292 4.056 4.350 -0.004 0.000 0.197 135 E C 1.807 178.617 176.600 0.350 0.000 1.004 135 E CA 1.930 58.594 56.400 0.440 0.000 0.805 135 E CB -0.255 29.649 29.700 0.339 0.000 0.744 135 E HN 0.401 nan 8.360 nan 0.000 0.451 136 D N 0.006 120.512 120.400 0.177 0.000 2.092 136 D HA -0.165 4.473 4.640 -0.004 0.000 0.193 136 D C 1.845 178.197 176.300 0.087 0.000 0.994 136 D CA 1.632 55.704 54.000 0.121 0.000 0.828 136 D CB -0.477 40.368 40.800 0.074 0.000 0.963 136 D HN 0.321 nan 8.370 nan 0.000 0.450 137 A N 0.290 123.113 122.820 0.006 0.000 1.933 137 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 137 A C 2.451 179.972 177.584 -0.106 0.000 1.175 137 A CA 1.935 53.932 52.037 -0.067 0.000 0.628 137 A CB -0.497 18.416 19.000 -0.144 0.000 0.814 137 A HN 0.164 nan 8.150 nan 0.000 0.444 138 S N -1.232 114.387 115.700 -0.135 0.000 2.357 138 S HA -0.014 4.454 4.470 -0.004 0.000 0.221 138 S C 1.499 176.021 174.600 -0.131 0.000 1.031 138 S CA 1.123 59.230 58.200 -0.155 0.000 0.982 138 S CB -0.448 62.741 63.200 -0.018 0.000 0.853 138 S HN 0.549 nan 8.310 nan 0.000 0.458 139 F N 1.537 121.464 119.950 -0.037 0.000 2.502 139 F HA 0.140 4.664 4.527 -0.004 0.000 0.298 139 F C 2.192 177.965 175.800 -0.043 0.000 1.111 139 F CA 0.547 58.521 58.000 -0.044 0.000 1.445 139 F CB -0.203 38.789 39.000 -0.012 0.000 1.081 139 F HN 0.185 nan 8.300 nan 0.000 0.558 140 A N -0.391 122.491 122.820 0.102 0.000 2.178 140 A HA 0.212 4.529 4.320 -0.004 0.000 0.211 140 A C 0.888 178.470 177.584 -0.003 0.000 1.157 140 A CA 0.124 52.190 52.037 0.049 0.000 0.780 140 A CB -0.531 18.493 19.000 0.041 0.000 0.828 140 A HN 0.183 nan 8.150 nan 0.000 0.476 141 L N 0.160 121.355 121.223 -0.045 0.000 2.399 141 L HA 0.373 4.710 4.340 -0.004 0.000 0.266 141 L C 0.595 177.422 176.870 -0.072 0.000 1.114 141 L CA -0.710 54.093 54.840 -0.063 0.000 0.804 141 L CB 0.762 42.766 42.059 -0.092 0.000 1.146 141 L HN 0.212 nan 8.230 nan 0.000 0.451 142 R N -0.038 120.427 120.500 -0.059 0.000 2.615 142 R HA 0.273 4.610 4.340 -0.004 0.000 0.270 142 R C -0.346 175.904 176.300 -0.084 0.000 1.081 142 R CA -0.591 55.471 56.100 -0.062 0.000 1.154 142 R CB 0.443 30.717 30.300 -0.042 0.000 1.063 142 R HN 0.534 nan 8.270 nan 0.000 0.519 143 T N 1.098 115.600 114.554 -0.086 0.000 2.908 143 T HA 0.153 4.501 4.350 -0.004 0.000 0.301 143 T C 1.273 175.924 174.700 -0.083 0.000 1.019 143 T CA 1.055 63.098 62.100 -0.095 0.000 1.152 143 T CB 0.600 69.417 68.868 -0.085 0.000 0.966 143 T HN 0.875 nan 8.240 nan 0.000 0.540 144 G N 2.233 110.975 108.800 -0.096 0.000 2.179 144 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.260 144 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.260 144 G C -0.018 174.828 174.900 -0.090 0.000 0.977 144 G CA 0.317 45.364 45.100 -0.089 0.000 0.641 144 G HN 0.830 nan 8.290 nan 0.000 0.533 145 E N -0.081 120.064 120.200 -0.091 0.000 2.319 145 E HA 0.634 4.982 4.350 -0.004 0.000 0.268 145 E C 0.276 176.813 176.600 -0.104 0.000 1.050 145 E CA -0.756 55.598 56.400 -0.077 0.000 0.878 145 E CB 0.535 30.199 29.700 -0.059 0.000 1.066 145 E HN 0.357 nan 8.360 nan 0.000 0.406 146 M N 2.979 122.533 119.600 -0.077 0.000 2.364 146 M HA 0.268 4.746 4.480 -0.004 0.000 0.334 146 M C -0.430 175.861 176.300 -0.014 0.000 1.107 146 M CA -0.512 54.744 55.300 -0.073 0.000 0.988 146 M CB 1.484 34.060 32.600 -0.041 0.000 1.673 146 M HN 0.604 nan 8.290 nan 0.000 0.441 147 S N 3.096 118.796 115.700 0.001 0.000 2.624 147 S HA 0.717 5.184 4.470 -0.004 0.000 0.263 147 S C 0.350 174.986 174.600 0.060 0.000 1.287 147 S CA -0.403 57.809 58.200 0.020 0.000 0.990 147 S CB 1.011 64.212 63.200 0.001 0.000 0.950 147 S HN 0.874 nan 8.310 nan 0.000 0.561 148 G N -0.169 108.664 108.800 0.054 0.000 2.510 148 G HA2 0.550 4.508 3.960 -0.004 0.000 0.280 148 G HA3 0.550 4.508 3.960 -0.004 0.000 0.280 148 G C -2.937 171.996 174.900 0.054 0.000 1.386 148 G CA -1.923 43.216 45.100 0.065 0.000 1.047 148 G HN 0.601 nan 8.290 nan 0.000 0.527 149 P HA 0.231 nan 4.420 nan 0.000 0.264 149 P C -0.591 176.636 177.300 -0.122 0.000 1.193 149 P CA -0.072 62.972 63.100 -0.094 0.000 0.763 149 P CB 1.041 32.637 31.700 -0.174 0.000 0.810 150 V N 5.181 125.016 119.914 -0.131 0.000 2.495 150 V HA 0.398 4.516 4.120 -0.004 0.000 0.298 150 V C -0.299 175.771 176.094 -0.040 0.000 1.031 150 V CA -0.389 61.905 62.300 -0.010 0.000 0.871 150 V CB 0.988 32.826 31.823 0.026 0.000 0.988 150 V HN 0.336 nan 8.190 nan 0.000 0.432 151 F N 3.299 123.365 119.950 0.192 0.000 2.415 151 F HA 0.668 5.193 4.527 -0.004 0.000 0.348 151 F C 0.726 176.662 175.800 0.226 0.000 1.119 151 F CA -0.287 57.844 58.000 0.218 0.000 1.069 151 F CB 1.971 41.057 39.000 0.143 0.000 1.124 151 F HN 0.592 nan 8.300 nan 0.000 0.472 152 T N -1.909 112.902 114.554 0.428 0.000 2.831 152 T HA 0.250 4.597 4.350 -0.004 0.000 0.287 152 T C 0.336 175.202 174.700 0.277 0.000 1.070 152 T CA -0.694 61.608 62.100 0.337 0.000 1.010 152 T CB 1.594 70.690 68.868 0.379 0.000 1.264 152 T HN 0.401 nan 8.240 nan 0.000 0.532 153 D N -0.121 120.394 120.400 0.192 0.000 2.310 153 D HA 0.013 4.650 4.640 -0.004 0.000 0.212 153 D C 1.811 178.158 176.300 0.079 0.000 0.965 153 D CA 0.946 55.023 54.000 0.127 0.000 0.879 153 D CB -0.181 40.670 40.800 0.087 0.000 0.921 153 D HN 0.450 nan 8.370 nan 0.000 0.510 154 S N -1.202 114.569 115.700 0.118 0.000 2.478 154 S HA 0.445 4.913 4.470 -0.004 0.000 0.222 154 S C 0.940 175.498 174.600 -0.071 0.000 1.008 154 S CA 0.421 58.642 58.200 0.035 0.000 0.928 154 S CB 0.864 64.120 63.200 0.094 0.000 0.781 154 S HN 0.521 nan 8.310 nan 0.000 0.518 155 G N 0.648 109.444 108.800 -0.005 0.000 2.373 155 G HA2 0.203 4.160 3.960 -0.004 0.000 0.250 155 G HA3 0.203 4.160 3.960 -0.004 0.000 0.250 155 G C -1.828 173.097 174.900 0.041 0.000 1.304 155 G CA -1.042 44.020 45.100 -0.064 0.000 0.948 155 G HN 0.159 nan 8.290 nan 0.000 0.474 156 I N 1.894 122.440 120.570 -0.041 0.000 2.354 156 I HA 0.466 4.634 4.170 -0.004 0.000 0.292 156 I C -0.085 175.973 176.117 -0.099 0.000 0.989 156 I CA -0.770 60.476 61.300 -0.090 0.000 1.188 156 I CB 1.595 39.489 38.000 -0.178 0.000 1.342 156 I HN 0.440 nan 8.210 nan 0.000 0.457 157 H N 6.027 125.105 119.070 0.013 0.000 2.731 157 H HA 0.623 5.176 4.556 -0.004 0.000 0.368 157 H C -0.893 174.503 175.328 0.113 0.000 1.168 157 H CA -0.938 55.197 56.048 0.145 0.000 1.181 157 H CB 2.712 32.708 29.762 0.390 0.000 1.743 157 H HN 0.344 nan 8.280 nan 0.000 0.547 158 I N 2.624 123.393 120.570 0.332 0.000 2.404 158 I HA 0.287 4.454 4.170 -0.004 0.000 0.293 158 I C -0.299 176.113 176.117 0.492 0.000 0.992 158 I CA -0.443 61.060 61.300 0.338 0.000 1.149 158 I CB 1.603 39.813 38.000 0.350 0.000 1.315 158 I HN 0.251 nan 8.210 nan 0.000 0.446 159 I N 6.487 127.234 120.570 0.295 0.000 2.433 159 I HA 0.373 4.540 4.170 -0.004 0.000 0.292 159 I C -0.963 175.116 176.117 -0.063 0.000 1.001 159 I CA -0.854 60.553 61.300 0.180 0.000 1.119 159 I CB 2.147 40.092 38.000 -0.092 0.000 1.289 159 I HN 0.331 nan 8.210 nan 0.000 0.438 160 L N 6.916 127.974 121.223 -0.275 0.000 2.294 160 L HA 0.481 4.818 4.340 -0.004 0.000 0.283 160 L C -0.134 176.590 176.870 -0.244 0.000 1.015 160 L CA -0.245 54.304 54.840 -0.484 0.000 0.831 160 L CB 1.053 42.428 42.059 -1.140 0.000 1.217 160 L HN 0.583 nan 8.230 nan 0.000 0.420 161 R N 2.477 122.864 120.500 -0.190 0.000 2.265 161 R HA 0.340 4.678 4.340 -0.004 0.000 0.314 161 R C 0.294 176.506 176.300 -0.147 0.000 1.053 161 R CA 0.671 56.676 56.100 -0.159 0.000 0.931 161 R CB 0.857 31.052 30.300 -0.175 0.000 1.024 161 R HN 0.878 nan 8.270 nan 0.000 0.457 162 T N -0.209 114.271 114.554 -0.125 0.000 2.990 162 T HA 0.259 4.607 4.350 -0.004 0.000 0.250 162 T C 0.181 174.822 174.700 -0.098 0.000 1.041 162 T CA -0.064 61.976 62.100 -0.100 0.000 1.010 162 T CB 0.348 69.176 68.868 -0.067 0.000 1.003 162 T HN 0.659 nan 8.240 nan 0.000 0.499 163 E N 0.000 120.123 120.200 -0.129 0.000 2.725 163 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 163 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 163 E CB 0.000 29.635 29.700 -0.109 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440