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_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 0.000 176.651 176.600 0.085 0.000 1.382 51 E CA 0.000 56.455 56.400 0.091 0.000 0.976 51 E CB 0.000 29.750 29.700 0.083 0.000 0.812 52 P HA 0.285 nan 4.420 nan 0.000 0.274 52 P C 0.430 177.805 177.300 0.125 0.000 1.260 52 P CA -0.088 63.053 63.100 0.068 0.000 0.793 52 P CB 0.827 32.536 31.700 0.015 0.000 1.048 53 A N 0.850 123.717 122.820 0.078 0.000 1.930 53 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 53 A C 1.153 178.840 177.584 0.171 0.000 1.175 53 A CA 1.118 53.209 52.037 0.090 0.000 0.627 53 A CB -0.225 18.802 19.000 0.046 0.000 0.815 53 A HN 0.609 nan 8.150 nan 0.000 0.443 54 R N -1.629 118.930 120.500 0.099 0.000 2.808 54 R HA 0.537 4.876 4.340 -0.001 0.000 0.272 54 R C -1.264 174.869 176.300 -0.278 0.000 0.995 54 R CA -0.390 55.706 56.100 -0.008 0.000 0.917 54 R CB 2.249 32.522 30.300 -0.046 0.000 1.217 54 R HN 0.226 nan 8.270 nan 0.000 0.471 55 V N -1.411 118.073 119.914 -0.716 0.000 2.960 55 V HA 0.660 4.780 4.120 -0.001 0.000 0.315 55 V C -0.440 175.268 176.094 -0.643 0.000 1.087 55 V CA -1.132 60.727 62.300 -0.736 0.000 0.982 55 V CB 2.035 33.261 31.823 -0.996 0.000 1.039 55 V HN 0.729 nan 8.190 nan 0.000 0.437 56 R N 1.045 121.327 120.500 -0.363 0.000 2.387 56 R HA 0.754 5.093 4.340 -0.001 0.000 0.314 56 R C -1.487 174.754 176.300 -0.098 0.000 0.958 56 R CA -0.195 55.798 56.100 -0.177 0.000 0.846 56 R CB 1.227 31.476 30.300 -0.086 0.000 1.147 56 R HN 0.994 nan 8.270 nan 0.000 0.447 57 C N 1.623 120.977 119.300 0.090 0.000 2.802 57 C HA 0.600 5.060 4.460 -0.001 0.000 0.307 57 C C -0.371 174.753 174.990 0.223 0.000 1.222 57 C CA -0.613 58.492 59.018 0.145 0.000 1.580 57 C CB 2.378 30.264 27.740 0.243 0.000 2.119 57 C HN 0.845 nan 8.230 nan 0.000 0.479 58 S N -0.287 115.541 115.700 0.212 0.000 2.638 58 S HA 0.785 5.254 4.470 -0.001 0.000 0.298 58 S C -0.778 174.166 174.600 0.574 0.000 1.111 58 S CA -0.503 57.913 58.200 0.359 0.000 1.027 58 S CB 1.113 64.531 63.200 0.363 0.000 1.064 58 S HN 0.994 nan 8.310 nan 0.000 0.525 59 H N -0.850 118.507 119.070 0.477 0.000 2.990 59 H HA 0.759 5.314 4.556 -0.002 0.000 0.343 59 H C -1.655 173.849 175.328 0.293 0.000 1.270 59 H CA -1.221 55.161 56.048 0.557 0.000 1.118 59 H CB 0.989 31.109 29.762 0.597 0.000 1.861 59 H HN 0.503 nan 8.280 nan 0.000 0.544 60 L N 2.688 123.917 121.223 0.010 0.000 2.349 60 L HA 0.432 4.771 4.340 -0.001 0.000 0.278 60 L C -1.675 175.049 176.870 -0.243 0.000 0.996 60 L CA -1.253 53.411 54.840 -0.293 0.000 0.825 60 L CB 1.466 43.272 42.059 -0.423 0.000 1.243 60 L HN 0.632 nan 8.230 nan 0.000 0.412 61 L N 6.292 127.286 121.223 -0.382 0.000 2.296 61 L HA 0.590 4.929 4.340 -0.001 0.000 0.286 61 L C -1.149 175.609 176.870 -0.186 0.000 1.023 61 L CA -0.212 54.416 54.840 -0.352 0.000 0.812 61 L CB 1.824 43.641 42.059 -0.404 0.000 1.223 61 L HN 0.333 nan 8.230 nan 0.000 0.421 62 V N 5.735 125.558 119.914 -0.152 0.000 2.334 62 V HA 0.437 4.557 4.120 -0.001 0.000 0.281 62 V C 0.279 176.307 176.094 -0.110 0.000 1.016 62 V CA -0.803 61.456 62.300 -0.068 0.000 0.832 62 V CB 0.965 32.791 31.823 0.005 0.000 0.999 62 V HN 0.742 nan 8.190 nan 0.000 0.439 63 K N 3.233 123.558 120.400 -0.126 0.000 2.102 63 K HA 0.589 4.909 4.320 -0.001 0.000 0.244 63 K C -0.391 176.150 176.600 -0.098 0.000 1.021 63 K CA -0.541 55.635 56.287 -0.185 0.000 0.913 63 K CB 0.784 33.179 32.500 -0.175 0.000 1.062 63 K HN 0.972 nan 8.250 nan 0.000 0.485 64 H N -3.265 115.792 119.070 -0.022 0.000 2.941 64 H HA 0.189 4.746 4.556 0.001 0.000 0.344 64 H C 0.350 175.674 175.328 -0.006 0.000 1.235 64 H CA -0.833 55.208 56.048 -0.011 0.000 1.149 64 H CB 0.846 30.613 29.762 0.008 0.000 1.885 64 H HN 0.466 nan 8.280 nan 0.000 0.558 65 S N -0.893 114.937 115.700 0.216 0.000 2.500 65 S HA -0.158 4.311 4.470 -0.001 0.000 0.239 65 S C 0.783 175.482 174.600 0.166 0.000 0.989 65 S CA 1.205 59.480 58.200 0.124 0.000 0.951 65 S CB -0.435 62.812 63.200 0.077 0.000 0.759 65 S HN 0.709 nan 8.310 nan 0.000 0.523 66 Q N 0.937 120.972 119.800 0.393 0.000 2.198 66 Q HA 0.330 4.670 4.340 -0.001 0.000 0.209 66 Q C -0.268 175.838 176.000 0.178 0.000 0.848 66 Q CA -0.305 55.662 55.803 0.273 0.000 0.974 66 Q CB 0.717 29.608 28.738 0.255 0.000 1.115 66 Q HN 0.413 nan 8.270 nan 0.000 0.494 67 S N 0.608 116.256 115.700 -0.087 0.000 2.584 67 S HA 0.046 4.515 4.470 -0.001 0.000 0.270 67 S C 1.056 175.618 174.600 -0.064 0.000 1.346 67 S CA -0.285 57.779 58.200 -0.226 0.000 1.018 67 S CB 1.130 64.114 63.200 -0.361 0.000 0.899 67 S HN 0.379 nan 8.310 nan 0.000 0.542 68 R N 1.201 121.675 120.500 -0.042 0.000 2.083 68 R HA -0.067 4.272 4.340 -0.001 0.000 0.237 68 R C 0.907 177.197 176.300 -0.016 0.000 1.137 68 R CA 1.345 57.440 56.100 -0.009 0.000 0.951 68 R CB 0.067 30.369 30.300 0.002 0.000 0.851 68 R HN 0.532 nan 8.270 nan 0.000 0.434 69 R N 0.898 121.378 120.500 -0.033 0.000 2.415 69 R HA 0.254 4.594 4.340 -0.001 0.000 0.292 69 R C -2.424 173.850 176.300 -0.043 0.000 1.295 69 R CA -1.774 54.309 56.100 -0.027 0.000 1.137 69 R CB 1.593 31.884 30.300 -0.015 0.000 1.135 69 R HN 0.068 nan 8.270 nan 0.000 0.560 70 P HA 0.103 nan 4.420 nan 0.000 0.220 70 P C -1.185 176.089 177.300 -0.043 0.000 1.778 70 P CA 0.104 63.175 63.100 -0.048 0.000 0.912 70 P CB 0.129 31.815 31.700 -0.024 0.000 1.861 71 S N -0.990 114.682 115.700 -0.048 0.000 2.607 71 S HA 0.832 5.301 4.470 -0.001 0.000 0.273 71 S C -0.508 174.054 174.600 -0.062 0.000 1.148 71 S CA -0.664 57.505 58.200 -0.051 0.000 0.833 71 S CB 1.905 65.088 63.200 -0.029 0.000 1.130 71 S HN 0.271 nan 8.310 nan 0.000 0.470 72 S N 0.138 115.785 115.700 -0.089 0.000 2.643 72 S HA 0.486 4.956 4.470 -0.001 0.000 0.270 72 S C 0.448 174.990 174.600 -0.096 0.000 1.166 72 S CA -0.725 57.414 58.200 -0.101 0.000 0.815 72 S CB 0.080 63.135 63.200 -0.242 0.000 1.139 72 S HN 1.377 nan 8.310 nan 0.000 0.472 73 W N 1.655 122.936 121.300 -0.031 0.000 2.424 73 W HA -0.059 4.606 4.660 0.008 0.000 0.264 73 W C 1.120 177.619 176.519 -0.033 0.000 1.229 73 W CA 1.232 58.558 57.345 -0.031 0.000 1.208 73 W CB -0.769 28.669 29.460 -0.036 0.000 1.127 73 W HN 0.903 nan 8.180 nan 0.000 0.588 74 R N 0.568 120.538 120.500 -0.882 0.000 2.397 74 R HA 0.264 4.603 4.340 -0.001 0.000 0.241 74 R C 0.345 176.404 176.300 -0.401 0.000 0.914 74 R CA -0.093 55.495 56.100 -0.854 0.000 1.071 74 R CB 0.024 29.417 30.300 -1.512 0.000 1.116 74 R HN 0.195 nan 8.270 nan 0.000 0.524 75 Q N 1.406 121.030 119.800 -0.292 0.000 2.331 75 Q HA 0.043 4.383 4.340 -0.001 0.000 0.249 75 Q C -0.149 175.785 176.000 -0.109 0.000 0.913 75 Q CA -0.362 55.339 55.803 -0.171 0.000 0.874 75 Q CB 1.849 30.481 28.738 -0.177 0.000 1.384 75 Q HN 0.322 nan 8.270 nan 0.000 0.427 76 E N 2.772 122.931 120.200 -0.067 0.000 2.085 76 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 76 E C 0.204 176.780 176.600 -0.039 0.000 0.994 76 E CA 0.942 57.318 56.400 -0.040 0.000 0.801 76 E CB 0.271 29.956 29.700 -0.025 0.000 0.743 76 E HN 0.504 nan 8.360 nan 0.000 0.453 77 Q N 0.558 120.333 119.800 -0.042 0.000 2.285 77 Q HA 0.298 4.638 4.340 -0.001 0.000 0.269 77 Q C -1.270 174.705 176.000 -0.041 0.000 1.030 77 Q CA -0.831 54.951 55.803 -0.035 0.000 0.788 77 Q CB 1.501 30.226 28.738 -0.022 0.000 1.266 77 Q HN 0.111 nan 8.270 nan 0.000 0.438 78 I N 4.600 125.144 120.570 -0.042 0.000 2.436 78 I HA 0.054 4.223 4.170 -0.001 0.000 0.289 78 I C 1.236 177.346 176.117 -0.012 0.000 1.083 78 I CA 0.427 61.703 61.300 -0.039 0.000 1.372 78 I CB 0.461 38.431 38.000 -0.050 0.000 1.408 78 I HN 0.886 nan 8.210 nan 0.000 0.516 79 T N 3.328 117.876 114.554 -0.010 0.000 2.990 79 T HA 0.094 4.444 4.350 -0.001 0.000 0.250 79 T C 0.909 175.615 174.700 0.010 0.000 1.041 79 T CA -0.462 61.639 62.100 0.000 0.000 1.010 79 T CB 0.148 69.010 68.868 -0.008 0.000 1.003 79 T HN 0.631 nan 8.240 nan 0.000 0.499 80 R N 2.361 122.868 120.500 0.012 0.000 2.738 80 R HA 0.399 4.739 4.340 -0.001 0.000 0.268 80 R C 0.219 176.543 176.300 0.040 0.000 1.062 80 R CA -0.226 55.883 56.100 0.015 0.000 1.158 80 R CB -0.312 29.992 30.300 0.008 0.000 1.046 80 R HN 0.225 nan 8.270 nan 0.000 0.493 81 T N -1.092 113.470 114.554 0.012 0.000 2.882 81 T HA 0.021 4.371 4.350 -0.001 0.000 0.287 81 T C 1.295 175.968 174.700 -0.045 0.000 1.014 81 T CA -0.393 61.699 62.100 -0.013 0.000 1.049 81 T CB 1.347 70.196 68.868 -0.032 0.000 1.001 81 T HN 0.798 nan 8.240 nan 0.000 0.525 82 Q N 0.464 120.143 119.800 -0.202 0.000 2.226 82 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 82 Q C 1.950 177.891 176.000 -0.099 0.000 0.975 82 Q CA 1.648 57.242 55.803 -0.348 0.000 0.866 82 Q CB -0.318 28.002 28.738 -0.696 0.000 0.915 82 Q HN 0.937 nan 8.270 nan 0.000 0.440 83 E N 1.556 121.713 120.200 -0.072 0.000 2.072 83 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 83 E C 1.664 178.250 176.600 -0.023 0.000 0.985 83 E CA 1.121 57.502 56.400 -0.031 0.000 0.801 83 E CB 0.107 29.786 29.700 -0.034 0.000 0.750 83 E HN 0.521 nan 8.360 nan 0.000 0.452 84 E N 0.204 120.385 120.200 -0.030 0.000 2.110 84 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 84 E C 2.031 178.606 176.600 -0.042 0.000 0.988 84 E CA 0.901 57.278 56.400 -0.039 0.000 0.804 84 E CB -0.120 29.560 29.700 -0.033 0.000 0.745 84 E HN 0.370 nan 8.360 nan 0.000 0.458 85 A N 1.143 123.961 122.820 -0.004 0.000 1.902 85 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 85 A C 2.152 179.725 177.584 -0.018 0.000 1.181 85 A CA 1.088 53.131 52.037 0.010 0.000 0.623 85 A CB -0.495 18.576 19.000 0.117 0.000 0.818 85 A HN 0.233 nan 8.150 nan 0.000 0.443 86 L N 0.160 121.396 121.223 0.022 0.000 2.093 86 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 86 L C 2.103 178.954 176.870 -0.030 0.000 1.085 86 L CA 2.197 57.056 54.840 0.031 0.000 0.755 86 L CB -0.685 41.457 42.059 0.138 0.000 0.904 86 L HN 0.522 nan 8.230 nan 0.000 0.435 87 E N -0.505 119.664 120.200 -0.051 0.000 2.085 87 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 87 E C 2.239 178.725 176.600 -0.189 0.000 0.994 87 E CA 1.624 57.969 56.400 -0.092 0.000 0.801 87 E CB -0.309 29.341 29.700 -0.084 0.000 0.743 87 E HN 0.499 nan 8.360 nan 0.000 0.453 88 L N 0.689 121.757 121.223 -0.259 0.000 2.046 88 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 88 L C 2.425 178.856 176.870 -0.732 0.000 1.077 88 L CA 0.599 55.112 54.840 -0.545 0.000 0.747 88 L CB -0.290 41.472 42.059 -0.495 0.000 0.896 88 L HN 0.204 nan 8.230 nan 0.000 0.432 89 I N 0.156 120.528 120.570 -0.329 0.000 2.163 89 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 89 I C 2.288 178.371 176.117 -0.057 0.000 1.085 89 I CA 1.579 62.820 61.300 -0.098 0.000 1.347 89 I CB -1.171 36.808 38.000 -0.034 0.000 1.044 89 I HN 0.395 nan 8.210 nan 0.000 0.408 90 N N 0.960 119.613 118.700 -0.078 0.000 2.166 90 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 90 N C 1.924 177.404 175.510 -0.050 0.000 1.019 90 N CA 1.485 54.517 53.050 -0.030 0.000 0.856 90 N CB -0.450 38.026 38.487 -0.018 0.000 0.993 90 N HN 0.425 nan 8.380 nan 0.000 0.426 91 G N -0.231 108.479 108.800 -0.149 0.000 2.402 91 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 91 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 91 G C 1.410 176.290 174.900 -0.033 0.000 1.162 91 G CA 0.369 45.386 45.100 -0.137 0.000 0.777 91 G HN 0.387 nan 8.290 nan 0.000 0.539 92 Y N 0.405 120.673 120.300 -0.054 0.000 2.128 92 Y HA -0.104 4.447 4.550 0.000 0.000 0.284 92 Y C 2.825 178.731 175.900 0.010 0.000 1.154 92 Y CA 0.445 58.518 58.100 -0.045 0.000 1.149 92 Y CB -0.192 38.228 38.460 -0.066 0.000 0.976 92 Y HN 0.104 nan 8.280 nan 0.000 0.505 93 I N -0.072 120.604 120.570 0.178 0.000 2.208 93 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 93 I C 2.293 178.470 176.117 0.100 0.000 1.097 93 I CA 1.127 62.510 61.300 0.138 0.000 1.363 93 I CB -0.374 37.689 38.000 0.105 0.000 1.051 93 I HN 0.317 nan 8.210 nan 0.000 0.413 94 Q N 0.881 120.723 119.800 0.070 0.000 2.167 94 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 94 Q C 2.096 178.131 176.000 0.057 0.000 0.970 94 Q CA 1.378 57.211 55.803 0.050 0.000 0.855 94 Q CB -0.237 28.516 28.738 0.026 0.000 0.911 94 Q HN 0.547 nan 8.270 nan 0.000 0.438 95 K N -0.078 120.366 120.400 0.073 0.000 2.228 95 K HA 0.048 4.367 4.320 -0.001 0.000 0.202 95 K C 2.088 178.733 176.600 0.075 0.000 1.051 95 K CA 0.582 56.910 56.287 0.069 0.000 0.960 95 K CB 0.095 32.641 32.500 0.077 0.000 0.743 95 K HN 0.139 nan 8.250 nan 0.000 0.458 96 I N 1.389 122.018 120.570 0.098 0.000 2.353 96 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 96 I C 2.005 178.171 176.117 0.082 0.000 1.119 96 I CA 1.142 62.507 61.300 0.107 0.000 1.417 96 I CB -0.046 38.053 38.000 0.165 0.000 1.078 96 I HN 0.068 nan 8.210 nan 0.000 0.421 97 K N 0.503 120.947 120.400 0.072 0.000 2.097 97 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 97 K C 2.286 178.911 176.600 0.042 0.000 1.050 97 K CA 1.729 58.047 56.287 0.052 0.000 0.938 97 K CB -0.203 32.325 32.500 0.047 0.000 0.718 97 K HN 0.358 nan 8.250 nan 0.000 0.442 98 S N -0.463 115.262 115.700 0.042 0.000 2.436 98 S HA -0.001 4.468 4.470 -0.001 0.000 0.228 98 S C 1.550 176.171 174.600 0.034 0.000 1.014 98 S CA 1.015 59.235 58.200 0.033 0.000 0.950 98 S CB 0.059 63.278 63.200 0.031 0.000 0.784 98 S HN 0.460 nan 8.310 nan 0.000 0.504 99 G N 0.949 109.774 108.800 0.042 0.000 2.176 99 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.232 99 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.232 99 G C 0.555 175.480 174.900 0.041 0.000 0.986 99 G CA 0.508 45.632 45.100 0.041 0.000 0.643 99 G HN 0.568 nan 8.290 nan 0.000 0.522 100 E N 0.007 120.232 120.200 0.041 0.000 2.153 100 E HA -0.055 4.295 4.350 -0.001 0.000 0.194 100 E C 0.454 177.081 176.600 0.046 0.000 0.988 100 E CA 1.092 57.515 56.400 0.039 0.000 0.811 100 E CB 0.052 29.773 29.700 0.036 0.000 0.746 100 E HN 0.572 nan 8.360 nan 0.000 0.466 101 E N 0.554 120.786 120.200 0.054 0.000 2.369 101 E HA 0.166 4.516 4.350 -0.001 0.000 0.270 101 E C -1.260 175.381 176.600 0.067 0.000 0.909 101 E CA -0.642 55.792 56.400 0.056 0.000 0.775 101 E CB 1.561 31.291 29.700 0.049 0.000 1.270 101 E HN 0.052 nan 8.360 nan 0.000 0.445 102 D N 1.281 121.719 120.400 0.065 0.000 2.198 102 D HA 0.088 4.728 4.640 -0.001 0.000 0.245 102 D C 0.696 177.061 176.300 0.108 0.000 1.079 102 D CA -0.437 53.617 54.000 0.091 0.000 0.854 102 D CB 0.767 41.611 40.800 0.073 0.000 1.148 102 D HN 0.317 nan 8.370 nan 0.000 0.456 103 F N 3.820 123.777 119.950 0.012 0.000 2.063 103 F HA -0.256 4.269 4.527 -0.004 0.000 0.298 103 F C 1.899 177.701 175.800 0.003 0.000 1.109 103 F CA 1.906 59.910 58.000 0.006 0.000 1.212 103 F CB 0.249 39.261 39.000 0.021 0.000 0.973 103 F HN 0.533 nan 8.300 nan 0.000 0.480 104 E N -0.584 119.763 120.200 0.245 0.000 2.106 104 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 104 E C 2.283 178.889 176.600 0.010 0.000 0.984 104 E CA 1.346 57.835 56.400 0.149 0.000 0.806 104 E CB -0.194 29.608 29.700 0.170 0.000 0.750 104 E HN 0.381 nan 8.360 nan 0.000 0.458 105 S N 1.010 116.718 115.700 0.013 0.000 2.368 105 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 105 S C 1.870 176.447 174.600 -0.039 0.000 1.029 105 S CA 0.580 58.773 58.200 -0.011 0.000 0.988 105 S CB -0.172 63.038 63.200 0.016 0.000 0.838 105 S HN 0.077 nan 8.310 nan 0.000 0.462 106 L N 1.927 123.114 121.223 -0.060 0.000 2.012 106 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 106 L C 2.640 179.429 176.870 -0.135 0.000 1.073 106 L CA 1.860 56.657 54.840 -0.071 0.000 0.748 106 L CB -1.464 40.410 42.059 -0.309 0.000 0.891 106 L HN 0.331 nan 8.230 nan 0.000 0.431 107 A N -1.185 121.463 122.820 -0.287 0.000 1.933 107 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 107 A C 2.445 179.969 177.584 -0.100 0.000 1.175 107 A CA 1.879 53.767 52.037 -0.248 0.000 0.628 107 A CB -0.887 17.928 19.000 -0.309 0.000 0.814 107 A HN 0.579 nan 8.150 nan 0.000 0.444 108 S N -0.445 115.196 115.700 -0.097 0.000 2.442 108 S HA -0.208 4.262 4.470 -0.001 0.000 0.236 108 S C 1.664 176.205 174.600 -0.100 0.000 1.007 108 S CA 1.490 59.630 58.200 -0.100 0.000 0.965 108 S CB -0.327 62.815 63.200 -0.097 0.000 0.773 108 S HN 0.737 nan 8.310 nan 0.000 0.504 109 Q N -0.914 118.773 119.800 -0.187 0.000 2.423 109 Q HA 0.385 4.725 4.340 -0.001 0.000 0.231 109 Q C 0.853 176.531 176.000 -0.537 0.000 0.894 109 Q CA 0.453 55.995 55.803 -0.435 0.000 0.938 109 Q CB 0.052 28.210 28.738 -0.966 0.000 1.079 109 Q HN 0.680 nan 8.270 nan 0.000 0.552 110 F N -0.290 119.668 119.950 0.012 0.000 2.767 110 F HA 0.295 4.822 4.527 0.000 0.000 0.323 110 F C 0.756 176.515 175.800 -0.069 0.000 1.091 110 F CA -0.593 57.369 58.000 -0.064 0.000 1.192 110 F CB 1.070 39.971 39.000 -0.164 0.000 1.056 110 F HN -0.179 nan 8.300 nan 0.000 0.571 111 S N 0.890 116.656 115.700 0.111 0.000 2.549 111 S HA -0.014 4.455 4.470 -0.001 0.000 0.283 111 S C 0.944 175.617 174.600 0.123 0.000 1.320 111 S CA -0.328 57.900 58.200 0.047 0.000 1.058 111 S CB 0.356 63.537 63.200 -0.031 0.000 0.882 111 S HN 0.157 nan 8.310 nan 0.000 0.498 112 D N 2.353 122.737 120.400 -0.026 0.000 2.349 112 D HA 0.061 4.701 4.640 -0.001 0.000 0.224 112 D C 0.417 176.762 176.300 0.075 0.000 1.029 112 D CA 0.213 54.156 54.000 -0.096 0.000 0.879 112 D CB -0.144 40.572 40.800 -0.139 0.000 0.906 112 D HN 0.422 nan 8.370 nan 0.000 0.528 113 C N 1.218 120.609 119.300 0.151 0.000 2.401 113 C HA 0.247 4.707 4.460 -0.001 0.000 0.365 113 C C 2.231 177.396 174.990 0.293 0.000 1.250 113 C CA -0.337 58.795 59.018 0.190 0.000 2.131 113 C CB 0.623 28.454 27.740 0.152 0.000 2.445 113 C HN 0.303 nan 8.230 nan 0.000 0.550 114 S N 2.644 118.465 115.700 0.202 0.000 2.547 114 S HA -0.120 4.349 4.470 -0.001 0.000 0.235 114 S C 1.514 176.051 174.600 -0.106 0.000 0.980 114 S CA 1.218 59.412 58.200 -0.009 0.000 0.941 114 S CB -0.520 62.686 63.200 0.010 0.000 0.763 114 S HN 1.180 nan 8.310 nan 0.000 0.532 115 S N 1.279 116.989 115.700 0.017 0.000 2.547 115 S HA 0.211 4.681 4.470 -0.001 0.000 0.235 115 S C 1.866 176.443 174.600 -0.038 0.000 0.980 115 S CA 0.456 58.667 58.200 0.019 0.000 0.941 115 S CB -0.664 62.623 63.200 0.145 0.000 0.763 115 S HN 0.763 nan 8.310 nan 0.000 0.532 116 A N 2.487 125.247 122.820 -0.099 0.000 1.986 116 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 116 A C 2.329 179.752 177.584 -0.267 0.000 1.171 116 A CA 1.976 53.920 52.037 -0.155 0.000 0.640 116 A CB -0.985 17.945 19.000 -0.118 0.000 0.811 116 A HN 0.789 nan 8.150 nan 0.000 0.451 117 K N -1.423 118.757 120.400 -0.366 0.000 2.365 117 K HA 0.363 4.683 4.320 -0.001 0.000 0.199 117 K C 1.431 177.933 176.600 -0.165 0.000 1.045 117 K CA 1.016 57.116 56.287 -0.311 0.000 0.962 117 K CB -1.161 31.141 32.500 -0.331 0.000 0.759 117 K HN 0.905 nan 8.250 nan 0.000 0.469 118 A N 1.068 123.824 122.820 -0.108 0.000 2.507 118 A HA 0.390 4.709 4.320 -0.001 0.000 0.270 118 A C 0.332 177.911 177.584 -0.008 0.000 1.318 118 A CA -0.357 51.654 52.037 -0.044 0.000 0.924 118 A CB -0.528 18.463 19.000 -0.015 0.000 1.061 118 A HN 0.475 nan 8.150 nan 0.000 0.516 119 R N -1.648 118.833 120.500 -0.031 0.000 3.525 119 R HA -0.252 4.087 4.340 -0.001 0.000 0.276 119 R C 1.111 177.453 176.300 0.070 0.000 1.116 119 R CA 0.634 56.736 56.100 0.003 0.000 0.745 119 R CB -2.413 27.899 30.300 0.020 0.000 1.185 119 R HN 1.644 nan 8.270 nan 0.000 0.454 120 G N -0.258 108.586 108.800 0.074 0.000 2.241 120 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.244 120 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.244 120 G C -0.060 174.996 174.900 0.259 0.000 0.998 120 G CA 0.206 45.415 45.100 0.182 0.000 0.621 120 G HN 0.541 nan 8.290 nan 0.000 0.519 121 D N 0.413 120.915 120.400 0.171 0.000 2.450 121 D HA 0.387 5.026 4.640 -0.001 0.000 0.247 121 D C 1.529 177.917 176.300 0.146 0.000 1.162 121 D CA 0.077 54.172 54.000 0.157 0.000 0.879 121 D CB 0.354 41.212 40.800 0.096 0.000 1.163 121 D HN 0.180 nan 8.370 nan 0.000 0.472 122 L N 3.021 124.343 121.223 0.166 0.000 2.640 122 L HA 0.331 4.670 4.340 -0.001 0.000 0.230 122 L C 1.471 178.424 176.870 0.139 0.000 1.123 122 L CA 0.229 55.137 54.840 0.114 0.000 0.900 122 L CB -0.531 41.559 42.059 0.051 0.000 1.146 122 L HN 0.776 nan 8.230 nan 0.000 0.484 123 G N 0.632 109.518 108.800 0.143 0.000 2.698 123 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.233 123 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.233 123 G C -0.142 174.866 174.900 0.181 0.000 1.352 123 G CA -0.379 44.795 45.100 0.123 0.000 0.879 123 G HN 0.420 nan 8.290 nan 0.000 0.567 124 A N -0.304 122.583 122.820 0.111 0.000 2.327 124 A HA 0.921 5.241 4.320 -0.001 0.000 0.283 124 A C -0.168 177.524 177.584 0.179 0.000 1.127 124 A CA 0.709 52.767 52.037 0.034 0.000 0.810 124 A CB 0.242 19.225 19.000 -0.027 0.000 1.066 124 A HN 2.104 nan 8.150 nan 0.000 0.492 125 F N 0.102 120.072 119.950 0.033 0.000 2.645 125 F HA 0.750 5.272 4.527 -0.008 0.000 0.310 125 F C 0.134 176.049 175.800 0.191 0.000 1.102 125 F CA -0.703 57.352 58.000 0.091 0.000 0.952 125 F CB 0.927 39.987 39.000 0.101 0.000 1.326 125 F HN 0.585 nan 8.300 nan 0.000 0.456 126 S N 0.637 116.549 115.700 0.354 0.000 2.738 126 S HA 0.657 5.126 4.470 -0.001 0.000 0.284 126 S C -0.139 174.693 174.600 0.386 0.000 1.146 126 S CA -1.165 57.238 58.200 0.339 0.000 0.997 126 S CB 1.100 64.401 63.200 0.168 0.000 1.081 126 S HN 0.786 nan 8.310 nan 0.000 0.553 127 R N -0.463 120.077 120.500 0.067 0.000 2.738 127 R HA 0.432 4.772 4.340 -0.001 0.000 0.268 127 R C 1.341 177.673 176.300 0.053 0.000 1.062 127 R CA 0.811 56.882 56.100 -0.048 0.000 1.158 127 R CB -0.273 29.848 30.300 -0.299 0.000 1.046 127 R HN 1.230 nan 8.270 nan 0.000 0.493 128 G N 0.287 109.119 108.800 0.054 0.000 2.159 128 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.256 128 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.256 128 G C 0.629 175.569 174.900 0.067 0.000 0.977 128 G CA 0.273 45.401 45.100 0.046 0.000 0.652 128 G HN 0.534 nan 8.290 nan 0.000 0.531 129 Q N -1.081 118.786 119.800 0.112 0.000 2.481 129 Q HA 0.359 4.698 4.340 -0.001 0.000 0.219 129 Q C 1.749 177.755 176.000 0.009 0.000 0.920 129 Q CA 0.623 56.471 55.803 0.075 0.000 0.915 129 Q CB 0.019 28.831 28.738 0.125 0.000 1.057 129 Q HN 0.555 nan 8.270 nan 0.000 0.581 130 M N 1.249 120.852 119.600 0.005 0.000 2.283 130 M HA 0.251 4.730 4.480 -0.001 0.000 0.314 130 M C 0.242 176.537 176.300 -0.007 0.000 1.153 130 M CA -0.330 54.910 55.300 -0.099 0.000 1.084 130 M CB 0.256 32.741 32.600 -0.192 0.000 1.468 130 M HN 0.035 nan 8.290 nan 0.000 0.474 131 Q N 0.869 120.647 119.800 -0.037 0.000 2.315 131 Q HA -0.091 4.248 4.340 -0.001 0.000 0.289 131 Q C 0.950 177.007 176.000 0.096 0.000 1.044 131 Q CA 0.419 56.240 55.803 0.030 0.000 0.920 131 Q CB 0.784 29.540 28.738 0.029 0.000 1.214 131 Q HN 0.501 nan 8.270 nan 0.000 0.392 132 K N 4.184 124.636 120.400 0.086 0.000 2.074 132 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 132 K C -1.045 175.626 176.600 0.119 0.000 1.048 132 K CA 1.775 58.120 56.287 0.096 0.000 0.926 132 K CB -0.580 31.959 32.500 0.065 0.000 0.713 132 K HN 0.427 nan 8.250 nan 0.000 0.444 133 P HA -0.137 nan 4.420 nan 0.000 0.218 133 P C 0.920 178.295 177.300 0.125 0.000 1.148 133 P CA 1.026 64.203 63.100 0.128 0.000 0.822 133 P CB -0.060 31.735 31.700 0.158 0.000 0.784 134 F N 0.774 120.710 119.950 -0.024 0.000 2.163 134 F HA -0.093 4.435 4.527 0.003 0.000 0.297 134 F C 2.373 178.202 175.800 0.047 0.000 1.094 134 F CA 1.347 59.292 58.000 -0.092 0.000 1.290 134 F CB -0.342 38.500 39.000 -0.263 0.000 1.017 134 F HN -0.126 nan 8.300 nan 0.000 0.483 135 E N 0.046 120.429 120.200 0.305 0.000 2.058 135 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 135 E C 1.732 178.525 176.600 0.322 0.000 0.997 135 E CA 1.846 58.490 56.400 0.407 0.000 0.801 135 E CB -0.251 29.644 29.700 0.324 0.000 0.746 135 E HN 0.371 nan 8.360 nan 0.000 0.450 136 D N 0.189 120.690 120.400 0.169 0.000 2.117 136 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 136 D C 1.861 178.219 176.300 0.096 0.000 0.987 136 D CA 1.423 55.497 54.000 0.124 0.000 0.829 136 D CB -0.374 40.471 40.800 0.076 0.000 0.961 136 D HN 0.320 nan 8.370 nan 0.000 0.460 137 A N 0.594 123.426 122.820 0.020 0.000 1.877 137 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 137 A C 2.465 180.007 177.584 -0.069 0.000 1.186 137 A CA 1.972 53.984 52.037 -0.043 0.000 0.620 137 A CB -0.625 18.306 19.000 -0.115 0.000 0.822 137 A HN 0.164 nan 8.150 nan 0.000 0.443 138 S N -0.844 114.788 115.700 -0.112 0.000 2.359 138 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 138 S C 1.552 176.068 174.600 -0.140 0.000 1.035 138 S CA 1.582 59.694 58.200 -0.147 0.000 1.018 138 S CB -0.540 62.640 63.200 -0.034 0.000 0.876 138 S HN 0.553 nan 8.310 nan 0.000 0.448 139 F N 1.328 121.251 119.950 -0.045 0.000 2.502 139 F HA 0.130 4.655 4.527 -0.003 0.000 0.298 139 F C 2.230 178.001 175.800 -0.049 0.000 1.111 139 F CA 0.528 58.495 58.000 -0.055 0.000 1.445 139 F CB -0.200 38.782 39.000 -0.030 0.000 1.081 139 F HN 0.184 nan 8.300 nan 0.000 0.558 140 A N -0.255 122.624 122.820 0.098 0.000 2.208 140 A HA 0.188 4.508 4.320 -0.001 0.000 0.209 140 A C 0.916 178.498 177.584 -0.003 0.000 1.161 140 A CA 0.096 52.161 52.037 0.047 0.000 0.782 140 A CB -0.545 18.478 19.000 0.038 0.000 0.816 140 A HN 0.187 nan 8.150 nan 0.000 0.477 141 L N 0.331 121.529 121.223 -0.043 0.000 2.418 141 L HA 0.349 4.689 4.340 -0.001 0.000 0.265 141 L C 0.477 177.303 176.870 -0.074 0.000 1.143 141 L CA -0.613 54.187 54.840 -0.068 0.000 0.809 141 L CB 0.806 42.803 42.059 -0.104 0.000 1.124 141 L HN 0.252 nan 8.230 nan 0.000 0.456 142 R N -0.078 120.384 120.500 -0.063 0.000 2.528 142 R HA 0.295 4.634 4.340 -0.001 0.000 0.271 142 R C -0.126 176.125 176.300 -0.082 0.000 1.056 142 R CA -0.562 55.500 56.100 -0.063 0.000 1.117 142 R CB 0.820 31.093 30.300 -0.045 0.000 1.085 142 R HN 0.673 nan 8.270 nan 0.000 0.530 143 T N -1.029 113.476 114.554 -0.082 0.000 2.928 143 T HA 0.284 4.634 4.350 -0.001 0.000 0.305 143 T C 1.184 175.837 174.700 -0.078 0.000 1.035 143 T CA 0.191 62.237 62.100 -0.090 0.000 1.145 143 T CB 0.974 69.793 68.868 -0.080 0.000 0.963 143 T HN 0.833 nan 8.240 nan 0.000 0.545 144 G N 1.535 110.281 108.800 -0.091 0.000 2.176 144 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.253 144 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.253 144 G C -0.147 174.697 174.900 -0.093 0.000 0.979 144 G CA 0.261 45.310 45.100 -0.085 0.000 0.641 144 G HN 1.098 nan 8.290 nan 0.000 0.530 145 E N -0.076 120.065 120.200 -0.099 0.000 2.242 145 E HA 0.687 5.037 4.350 -0.001 0.000 0.275 145 E C 0.068 176.593 176.600 -0.125 0.000 1.002 145 E CA -0.902 55.443 56.400 -0.091 0.000 0.841 145 E CB 0.708 30.366 29.700 -0.069 0.000 1.109 145 E HN 0.311 nan 8.360 nan 0.000 0.394 146 M N 3.230 122.768 119.600 -0.104 0.000 2.383 146 M HA 0.275 4.755 4.480 -0.001 0.000 0.325 146 M C -0.414 175.858 176.300 -0.047 0.000 1.092 146 M CA -0.529 54.699 55.300 -0.120 0.000 0.961 146 M CB 1.570 34.102 32.600 -0.114 0.000 1.672 146 M HN 0.637 nan 8.290 nan 0.000 0.438 147 S N 3.251 118.931 115.700 -0.033 0.000 2.634 147 S HA 0.691 5.161 4.470 -0.001 0.000 0.261 147 S C 0.356 174.984 174.600 0.046 0.000 1.271 147 S CA -0.260 57.940 58.200 0.000 0.000 0.985 147 S CB 0.979 64.169 63.200 -0.017 0.000 0.968 147 S HN 0.870 nan 8.310 nan 0.000 0.568 148 G N -0.153 108.678 108.800 0.052 0.000 2.543 148 G HA2 0.566 4.526 3.960 -0.001 0.000 0.267 148 G HA3 0.566 4.526 3.960 -0.001 0.000 0.267 148 G C -2.936 172.009 174.900 0.075 0.000 1.406 148 G CA -1.887 43.256 45.100 0.072 0.000 1.048 148 G HN 0.613 nan 8.290 nan 0.000 0.548 149 P HA 0.277 nan 4.420 nan 0.000 0.265 149 P C -0.695 176.596 177.300 -0.015 0.000 1.193 149 P CA -0.069 63.017 63.100 -0.023 0.000 0.765 149 P CB 1.153 32.846 31.700 -0.010 0.000 0.823 150 V N 4.866 124.717 119.914 -0.106 0.000 2.531 150 V HA 0.409 4.529 4.120 -0.001 0.000 0.301 150 V C -0.533 175.556 176.094 -0.008 0.000 1.034 150 V CA -0.370 61.953 62.300 0.039 0.000 0.865 150 V CB 1.148 33.004 31.823 0.055 0.000 0.995 150 V HN 0.322 nan 8.190 nan 0.000 0.424 151 F N 3.100 123.182 119.950 0.220 0.000 2.427 151 F HA 0.711 5.238 4.527 0.000 0.000 0.346 151 F C 0.702 176.643 175.800 0.234 0.000 1.120 151 F CA -0.343 57.803 58.000 0.243 0.000 1.033 151 F CB 2.106 41.205 39.000 0.165 0.000 1.126 151 F HN 0.578 nan 8.300 nan 0.000 0.462 152 T N -2.151 112.657 114.554 0.424 0.000 2.864 152 T HA 0.306 4.655 4.350 -0.001 0.000 0.289 152 T C 0.438 175.288 174.700 0.249 0.000 1.082 152 T CA -0.845 61.440 62.100 0.308 0.000 1.009 152 T CB 1.625 70.672 68.868 0.299 0.000 1.234 152 T HN 0.366 nan 8.240 nan 0.000 0.526 153 D N 0.632 121.132 120.400 0.167 0.000 2.309 153 D HA -0.021 4.618 4.640 -0.001 0.000 0.212 153 D C 1.942 178.288 176.300 0.076 0.000 0.968 153 D CA 0.916 54.988 54.000 0.120 0.000 0.882 153 D CB -0.190 40.658 40.800 0.081 0.000 0.918 153 D HN 0.498 nan 8.370 nan 0.000 0.503 154 S N -0.602 115.154 115.700 0.092 0.000 2.453 154 S HA 0.242 4.712 4.470 -0.001 0.000 0.231 154 S C 1.267 175.808 174.600 -0.098 0.000 1.005 154 S CA 0.693 58.901 58.200 0.015 0.000 0.949 154 S CB 0.573 63.811 63.200 0.063 0.000 0.774 154 S HN 0.538 nan 8.310 nan 0.000 0.510 155 G N 0.411 109.184 108.800 -0.045 0.000 2.347 155 G HA2 0.153 4.112 3.960 -0.001 0.000 0.224 155 G HA3 0.153 4.112 3.960 -0.001 0.000 0.224 155 G C -1.746 173.129 174.900 -0.041 0.000 1.318 155 G CA -0.927 44.081 45.100 -0.152 0.000 1.016 155 G HN 0.187 nan 8.290 nan 0.000 0.469 156 I N 1.727 122.202 120.570 -0.157 0.000 2.433 156 I HA 0.494 4.664 4.170 -0.001 0.000 0.292 156 I C -0.362 175.634 176.117 -0.202 0.000 1.001 156 I CA -0.852 60.321 61.300 -0.212 0.000 1.119 156 I CB 1.890 39.725 38.000 -0.275 0.000 1.289 156 I HN 0.464 nan 8.210 nan 0.000 0.438 157 H N 5.952 124.998 119.070 -0.039 0.000 2.679 157 H HA 0.621 5.175 4.556 -0.003 0.000 0.367 157 H C -0.891 174.503 175.328 0.111 0.000 1.162 157 H CA -0.865 55.262 56.048 0.130 0.000 1.181 157 H CB 2.949 32.949 29.762 0.397 0.000 1.693 157 H HN 0.359 nan 8.280 nan 0.000 0.538 158 I N 3.067 123.839 120.570 0.336 0.000 2.404 158 I HA 0.311 4.481 4.170 -0.001 0.000 0.293 158 I C -0.312 176.101 176.117 0.494 0.000 0.992 158 I CA -0.523 60.990 61.300 0.354 0.000 1.149 158 I CB 1.611 39.854 38.000 0.405 0.000 1.315 158 I HN 0.257 nan 8.210 nan 0.000 0.446 159 I N 6.502 127.235 120.570 0.272 0.000 2.509 159 I HA 0.394 4.564 4.170 -0.001 0.000 0.293 159 I C -0.976 175.069 176.117 -0.121 0.000 1.020 159 I CA -0.817 60.571 61.300 0.148 0.000 1.088 159 I CB 2.289 40.229 38.000 -0.100 0.000 1.267 159 I HN 0.337 nan 8.210 nan 0.000 0.430 160 L N 6.634 127.686 121.223 -0.285 0.000 2.319 160 L HA 0.504 4.843 4.340 -0.001 0.000 0.281 160 L C -0.267 176.475 176.870 -0.215 0.000 1.005 160 L CA -0.263 54.304 54.840 -0.454 0.000 0.828 160 L CB 1.203 42.678 42.059 -0.973 0.000 1.227 160 L HN 0.573 nan 8.230 nan 0.000 0.415 161 R N 2.313 122.705 120.500 -0.180 0.000 2.265 161 R HA 0.373 4.712 4.340 -0.001 0.000 0.314 161 R C 0.369 176.591 176.300 -0.129 0.000 1.053 161 R CA 0.664 56.676 56.100 -0.147 0.000 0.931 161 R CB 0.964 31.162 30.300 -0.170 0.000 1.024 161 R HN 0.885 nan 8.270 nan 0.000 0.457 162 T N -0.179 114.313 114.554 -0.104 0.000 3.000 162 T HA 0.237 4.587 4.350 -0.001 0.000 0.248 162 T C 0.206 174.856 174.700 -0.083 0.000 1.034 162 T CA -0.010 62.043 62.100 -0.079 0.000 1.060 162 T CB 0.343 69.185 68.868 -0.043 0.000 0.983 162 T HN 0.646 nan 8.240 nan 0.000 0.482 163 E N 0.000 120.133 120.200 -0.111 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 163 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 163 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440