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_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 0.000 176.647 176.600 0.078 0.000 1.382 51 E CA 0.000 56.443 56.400 0.072 0.000 0.976 51 E CB 0.000 29.755 29.700 0.091 0.000 0.812 52 P HA 0.245 nan 4.420 nan 0.000 0.272 52 P C 0.170 177.541 177.300 0.119 0.000 1.223 52 P CA -0.102 63.033 63.100 0.058 0.000 0.784 52 P CB 1.125 32.825 31.700 -0.001 0.000 0.923 53 A N 2.570 125.436 122.820 0.077 0.000 2.119 53 A HA -0.012 4.305 4.320 -0.004 0.000 0.217 53 A C 0.991 178.663 177.584 0.146 0.000 1.153 53 A CA 0.860 52.958 52.037 0.102 0.000 0.692 53 A CB -0.161 18.873 19.000 0.057 0.000 0.799 53 A HN 0.597 nan 8.150 nan 0.000 0.458 54 R N -1.315 119.223 120.500 0.062 0.000 2.698 54 R HA 0.511 4.849 4.340 -0.004 0.000 0.275 54 R C -1.422 174.704 176.300 -0.291 0.000 1.001 54 R CA -0.424 55.647 56.100 -0.049 0.000 0.896 54 R CB 2.358 32.630 30.300 -0.047 0.000 1.218 54 R HN 0.183 nan 8.270 nan 0.000 0.462 55 V N -1.184 118.341 119.914 -0.648 0.000 2.864 55 V HA 0.664 4.782 4.120 -0.004 0.000 0.314 55 V C -0.371 175.296 176.094 -0.712 0.000 1.073 55 V CA -1.091 60.754 62.300 -0.758 0.000 0.956 55 V CB 2.120 33.291 31.823 -1.088 0.000 1.023 55 V HN 0.699 nan 8.190 nan 0.000 0.435 56 R N 1.249 121.493 120.500 -0.426 0.000 2.532 56 R HA 0.799 5.137 4.340 -0.004 0.000 0.295 56 R C -1.515 174.685 176.300 -0.166 0.000 0.968 56 R CA -0.226 55.725 56.100 -0.247 0.000 0.916 56 R CB 1.511 31.740 30.300 -0.119 0.000 1.124 56 R HN 0.985 nan 8.270 nan 0.000 0.463 57 C N 1.059 120.386 119.300 0.045 0.000 2.994 57 C HA 0.538 4.995 4.460 -0.004 0.000 0.305 57 C C -0.453 174.662 174.990 0.209 0.000 1.251 57 C CA -0.591 58.503 59.018 0.126 0.000 1.478 57 C CB 2.443 30.345 27.740 0.269 0.000 1.922 57 C HN 0.828 nan 8.230 nan 0.000 0.472 58 S N -0.210 115.601 115.700 0.184 0.000 2.638 58 S HA 0.803 5.271 4.470 -0.004 0.000 0.298 58 S C -0.827 174.111 174.600 0.564 0.000 1.111 58 S CA -0.502 57.907 58.200 0.348 0.000 1.027 58 S CB 1.180 64.589 63.200 0.348 0.000 1.064 58 S HN 0.985 nan 8.310 nan 0.000 0.525 59 H N -0.956 118.422 119.070 0.513 0.000 3.008 59 H HA 0.748 5.301 4.556 -0.005 0.000 0.354 59 H C -1.684 173.863 175.328 0.366 0.000 1.252 59 H CA -1.187 55.214 56.048 0.588 0.000 1.117 59 H CB 0.961 31.073 29.762 0.583 0.000 1.857 59 H HN 0.499 nan 8.280 nan 0.000 0.547 60 L N 2.872 124.140 121.223 0.074 0.000 2.343 60 L HA 0.420 4.757 4.340 -0.004 0.000 0.278 60 L C -1.630 175.117 176.870 -0.205 0.000 0.996 60 L CA -1.251 53.442 54.840 -0.244 0.000 0.831 60 L CB 1.434 43.302 42.059 -0.319 0.000 1.232 60 L HN 0.630 nan 8.230 nan 0.000 0.413 61 L N 6.250 127.256 121.223 -0.362 0.000 2.295 61 L HA 0.583 4.920 4.340 -0.004 0.000 0.285 61 L C -1.078 175.696 176.870 -0.159 0.000 1.035 61 L CA -0.152 54.504 54.840 -0.307 0.000 0.806 61 L CB 1.775 43.623 42.059 -0.352 0.000 1.214 61 L HN 0.339 nan 8.230 nan 0.000 0.426 62 V N 5.811 125.654 119.914 -0.119 0.000 2.350 62 V HA 0.443 4.561 4.120 -0.004 0.000 0.285 62 V C 0.260 176.312 176.094 -0.069 0.000 1.014 62 V CA -0.821 61.452 62.300 -0.045 0.000 0.831 62 V CB 1.052 32.893 31.823 0.030 0.000 1.000 62 V HN 0.759 nan 8.190 nan 0.000 0.433 63 K N 3.206 123.548 120.400 -0.097 0.000 2.117 63 K HA 0.664 4.982 4.320 -0.004 0.000 0.240 63 K C -0.396 176.165 176.600 -0.065 0.000 1.031 63 K CA -0.567 55.627 56.287 -0.156 0.000 0.909 63 K CB 0.792 33.188 32.500 -0.173 0.000 1.097 63 K HN 0.991 nan 8.250 nan 0.000 0.492 64 H N -3.645 115.411 119.070 -0.023 0.000 2.933 64 H HA 0.160 4.714 4.556 -0.004 0.000 0.310 64 H C 0.343 175.667 175.328 -0.008 0.000 1.351 64 H CA -0.618 55.422 56.048 -0.014 0.000 1.137 64 H CB 0.641 30.406 29.762 0.005 0.000 1.853 64 H HN 0.451 nan 8.280 nan 0.000 0.539 65 S N -1.058 114.766 115.700 0.207 0.000 2.469 65 S HA -0.152 4.315 4.470 -0.004 0.000 0.238 65 S C 0.846 175.526 174.600 0.132 0.000 0.998 65 S CA 1.008 59.275 58.200 0.111 0.000 0.957 65 S CB -0.251 62.998 63.200 0.081 0.000 0.764 65 S HN 0.603 nan 8.310 nan 0.000 0.514 66 Q N 1.282 121.287 119.800 0.341 0.000 2.220 66 Q HA 0.408 4.746 4.340 -0.004 0.000 0.205 66 Q C -0.081 175.961 176.000 0.069 0.000 0.865 66 Q CA -0.050 55.891 55.803 0.229 0.000 0.960 66 Q CB 0.431 29.336 28.738 0.278 0.000 1.097 66 Q HN 0.462 nan 8.270 nan 0.000 0.493 67 S N 0.842 116.390 115.700 -0.253 0.000 2.568 67 S HA 0.037 4.505 4.470 -0.004 0.000 0.282 67 S C 1.373 175.917 174.600 -0.093 0.000 1.338 67 S CA -0.159 57.871 58.200 -0.283 0.000 1.045 67 S CB 1.097 64.081 63.200 -0.361 0.000 0.873 67 S HN 0.306 nan 8.310 nan 0.000 0.516 68 R N 1.697 122.167 120.500 -0.051 0.000 2.139 68 R HA -0.048 4.290 4.340 -0.004 0.000 0.243 68 R C 0.253 176.538 176.300 -0.025 0.000 1.145 68 R CA 1.549 57.638 56.100 -0.019 0.000 0.976 68 R CB 0.144 30.441 30.300 -0.004 0.000 0.866 68 R HN 0.471 nan 8.270 nan 0.000 0.449 69 R N 0.087 120.562 120.500 -0.042 0.000 2.576 69 R HA 0.220 4.557 4.340 -0.004 0.000 0.283 69 R C -2.443 173.823 176.300 -0.056 0.000 1.493 69 R CA -1.635 54.444 56.100 -0.036 0.000 1.170 69 R CB 1.982 32.269 30.300 -0.023 0.000 1.189 69 R HN 0.116 nan 8.270 nan 0.000 0.542 70 P HA 0.037 nan 4.420 nan 0.000 0.220 70 P C -0.825 176.444 177.300 -0.052 0.000 1.806 70 P CA 0.118 63.180 63.100 -0.064 0.000 0.976 70 P CB 0.206 31.881 31.700 -0.043 0.000 1.952 71 S N -0.597 115.070 115.700 -0.054 0.000 2.570 71 S HA 0.811 5.279 4.470 -0.004 0.000 0.270 71 S C -0.619 173.948 174.600 -0.056 0.000 1.149 71 S CA -0.544 57.625 58.200 -0.051 0.000 0.837 71 S CB 1.937 65.121 63.200 -0.027 0.000 1.124 71 S HN 0.307 nan 8.310 nan 0.000 0.465 72 S N 0.602 116.259 115.700 -0.072 0.000 2.703 72 S HA 0.479 4.946 4.470 -0.004 0.000 0.273 72 S C 0.459 175.030 174.600 -0.047 0.000 1.178 72 S CA -0.474 57.686 58.200 -0.067 0.000 0.838 72 S CB -0.209 62.880 63.200 -0.185 0.000 1.178 72 S HN 1.525 nan 8.310 nan 0.000 0.494 73 W N 1.095 122.385 121.300 -0.016 0.000 2.392 73 W HA 0.025 4.684 4.660 -0.002 0.000 0.279 73 W C 1.283 177.796 176.519 -0.011 0.000 1.225 73 W CA 0.979 58.315 57.345 -0.015 0.000 1.233 73 W CB -0.995 28.453 29.460 -0.021 0.000 1.122 73 W HN 0.678 nan 8.180 nan 0.000 0.561 74 R N 0.725 120.732 120.500 -0.822 0.000 2.119 74 R HA 0.054 4.392 4.340 -0.004 0.000 0.222 74 R C 0.469 176.590 176.300 -0.299 0.000 1.088 74 R CA 1.023 56.676 56.100 -0.744 0.000 0.984 74 R CB -0.178 29.543 30.300 -0.966 0.000 0.884 74 R HN 0.256 nan 8.270 nan 0.000 0.447 75 Q N -0.814 118.853 119.800 -0.222 0.000 2.295 75 Q HA 0.157 4.495 4.340 -0.004 0.000 0.268 75 Q C -0.571 175.383 176.000 -0.078 0.000 1.010 75 Q CA -0.338 55.392 55.803 -0.121 0.000 0.856 75 Q CB 2.421 31.090 28.738 -0.115 0.000 1.349 75 Q HN 0.004 nan 8.270 nan 0.000 0.412 76 E N 0.684 120.858 120.200 -0.043 0.000 2.153 76 E HA -0.196 4.151 4.350 -0.004 0.000 0.194 76 E C 0.060 176.642 176.600 -0.029 0.000 0.988 76 E CA 1.195 57.580 56.400 -0.025 0.000 0.811 76 E CB 0.374 30.066 29.700 -0.012 0.000 0.746 76 E HN 0.289 nan 8.360 nan 0.000 0.466 77 Q N 0.365 120.144 119.800 -0.035 0.000 2.274 77 Q HA 0.306 4.644 4.340 -0.004 0.000 0.268 77 Q C -1.507 174.469 176.000 -0.039 0.000 1.015 77 Q CA -0.130 55.654 55.803 -0.031 0.000 0.775 77 Q CB 1.343 30.069 28.738 -0.020 0.000 1.256 77 Q HN -0.005 nan 8.270 nan 0.000 0.442 78 I N 3.794 124.339 120.570 -0.042 0.000 2.312 78 I HA 0.220 4.388 4.170 -0.004 0.000 0.291 78 I C 0.827 176.933 176.117 -0.017 0.000 1.031 78 I CA -0.096 61.178 61.300 -0.043 0.000 1.293 78 I CB 1.358 39.322 38.000 -0.061 0.000 1.403 78 I HN 0.859 nan 8.210 nan 0.000 0.484 79 T N 2.407 116.954 114.554 -0.012 0.000 2.985 79 T HA 0.082 4.429 4.350 -0.004 0.000 0.254 79 T C 0.945 175.651 174.700 0.011 0.000 1.021 79 T CA -0.491 61.609 62.100 0.001 0.000 0.957 79 T CB 0.068 68.932 68.868 -0.007 0.000 1.047 79 T HN 0.642 nan 8.240 nan 0.000 0.511 80 R N 2.356 122.862 120.500 0.009 0.000 2.756 80 R HA 0.281 4.618 4.340 -0.004 0.000 0.264 80 R C 0.089 176.416 176.300 0.046 0.000 1.026 80 R CA 0.163 56.272 56.100 0.014 0.000 1.121 80 R CB -0.296 30.007 30.300 0.004 0.000 0.999 80 R HN 0.267 nan 8.270 nan 0.000 0.449 81 T N -1.273 113.291 114.554 0.016 0.000 2.918 81 T HA 0.002 4.349 4.350 -0.004 0.000 0.283 81 T C 1.094 175.763 174.700 -0.052 0.000 1.001 81 T CA -0.708 61.388 62.100 -0.007 0.000 1.041 81 T CB 1.662 70.511 68.868 -0.031 0.000 1.028 81 T HN 0.795 nan 8.240 nan 0.000 0.511 82 Q N 0.108 119.765 119.800 -0.239 0.000 2.112 82 Q HA -0.253 4.085 4.340 -0.004 0.000 0.206 82 Q C 1.944 177.875 176.000 -0.115 0.000 0.987 82 Q CA 2.293 57.850 55.803 -0.409 0.000 0.858 82 Q CB -0.240 28.094 28.738 -0.673 0.000 0.905 82 Q HN 0.877 nan 8.270 nan 0.000 0.420 83 E N 0.770 120.921 120.200 -0.082 0.000 2.085 83 E HA -0.208 4.139 4.350 -0.004 0.000 0.194 83 E C 1.586 178.168 176.600 -0.030 0.000 0.994 83 E CA 2.016 58.396 56.400 -0.033 0.000 0.801 83 E CB -0.052 29.627 29.700 -0.035 0.000 0.743 83 E HN 0.488 nan 8.360 nan 0.000 0.453 84 E N -0.345 119.832 120.200 -0.037 0.000 2.107 84 E HA -0.097 4.250 4.350 -0.004 0.000 0.191 84 E C 2.039 178.609 176.600 -0.050 0.000 0.982 84 E CA 0.832 57.206 56.400 -0.044 0.000 0.809 84 E CB -0.217 29.460 29.700 -0.039 0.000 0.756 84 E HN 0.383 nan 8.360 nan 0.000 0.459 85 A N 1.329 124.139 122.820 -0.016 0.000 1.892 85 A HA -0.214 4.104 4.320 -0.004 0.000 0.218 85 A C 2.181 179.751 177.584 -0.024 0.000 1.188 85 A CA 1.338 53.378 52.037 0.005 0.000 0.631 85 A CB -0.653 18.409 19.000 0.104 0.000 0.822 85 A HN 0.249 nan 8.150 nan 0.000 0.447 86 L N -0.072 121.149 121.223 -0.003 0.000 2.083 86 L HA -0.129 4.208 4.340 -0.004 0.000 0.209 86 L C 2.226 179.067 176.870 -0.047 0.000 1.083 86 L CA 2.522 57.361 54.840 -0.002 0.000 0.752 86 L CB -0.701 41.407 42.059 0.080 0.000 0.899 86 L HN 0.592 nan 8.230 nan 0.000 0.433 87 E N -0.665 119.497 120.200 -0.064 0.000 2.085 87 E HA -0.253 4.094 4.350 -0.004 0.000 0.194 87 E C 2.250 178.736 176.600 -0.190 0.000 0.994 87 E CA 1.693 58.033 56.400 -0.101 0.000 0.801 87 E CB -0.188 29.457 29.700 -0.092 0.000 0.743 87 E HN 0.557 nan 8.360 nan 0.000 0.453 88 L N 0.604 121.679 121.223 -0.246 0.000 2.027 88 L HA -0.211 4.126 4.340 -0.004 0.000 0.206 88 L C 2.507 179.018 176.870 -0.597 0.000 1.074 88 L CA 0.602 55.144 54.840 -0.497 0.000 0.745 88 L CB -0.314 41.498 42.059 -0.412 0.000 0.898 88 L HN 0.262 nan 8.230 nan 0.000 0.433 89 I N 0.198 120.621 120.570 -0.245 0.000 2.163 89 I HA -0.308 3.859 4.170 -0.004 0.000 0.243 89 I C 2.248 178.334 176.117 -0.051 0.000 1.085 89 I CA 1.558 62.825 61.300 -0.056 0.000 1.347 89 I CB -1.159 36.833 38.000 -0.014 0.000 1.044 89 I HN 0.408 nan 8.210 nan 0.000 0.408 90 N N 1.052 119.706 118.700 -0.077 0.000 2.223 90 N HA -0.118 4.620 4.740 -0.004 0.000 0.185 90 N C 1.919 177.394 175.510 -0.060 0.000 1.016 90 N CA 1.445 54.472 53.050 -0.039 0.000 0.863 90 N CB -0.449 38.020 38.487 -0.030 0.000 0.983 90 N HN 0.434 nan 8.380 nan 0.000 0.429 91 G N 0.322 109.023 108.800 -0.164 0.000 2.433 91 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.216 91 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.216 91 G C 1.184 176.038 174.900 -0.077 0.000 1.186 91 G CA 0.525 45.514 45.100 -0.184 0.000 0.779 91 G HN 0.231 nan 8.290 nan 0.000 0.543 92 Y N 0.757 121.034 120.300 -0.039 0.000 2.128 92 Y HA -0.033 4.514 4.550 -0.003 0.000 0.284 92 Y C 2.778 178.694 175.900 0.027 0.000 1.154 92 Y CA 0.273 58.364 58.100 -0.015 0.000 1.149 92 Y CB -0.851 37.593 38.460 -0.026 0.000 0.976 92 Y HN 0.129 nan 8.280 nan 0.000 0.505 93 I N -0.286 120.396 120.570 0.186 0.000 2.264 93 I HA -0.333 3.835 4.170 -0.004 0.000 0.248 93 I C 2.275 178.458 176.117 0.110 0.000 1.111 93 I CA 1.313 62.701 61.300 0.147 0.000 1.382 93 I CB -0.286 37.778 38.000 0.106 0.000 1.060 93 I HN 0.249 nan 8.210 nan 0.000 0.418 94 Q N 0.480 120.326 119.800 0.078 0.000 2.187 94 Q HA -0.107 4.230 4.340 -0.004 0.000 0.199 94 Q C 2.111 178.153 176.000 0.070 0.000 0.957 94 Q CA 1.025 56.863 55.803 0.059 0.000 0.857 94 Q CB -0.174 28.583 28.738 0.031 0.000 0.929 94 Q HN 0.511 nan 8.270 nan 0.000 0.453 95 K N 0.270 120.724 120.400 0.091 0.000 2.147 95 K HA -0.073 4.245 4.320 -0.004 0.000 0.205 95 K C 2.075 178.735 176.600 0.100 0.000 1.049 95 K CA 0.847 57.192 56.287 0.098 0.000 0.936 95 K CB -0.010 32.570 32.500 0.133 0.000 0.722 95 K HN 0.173 nan 8.250 nan 0.000 0.446 96 I N 0.856 121.498 120.570 0.120 0.000 2.296 96 I HA -0.193 3.974 4.170 -0.004 0.000 0.242 96 I C 1.994 178.169 176.117 0.096 0.000 1.087 96 I CA 1.015 62.391 61.300 0.127 0.000 1.393 96 I CB -0.056 38.055 38.000 0.185 0.000 1.093 96 I HN -0.038 nan 8.210 nan 0.000 0.421 97 K N 0.399 120.851 120.400 0.087 0.000 2.519 97 K HA -0.111 4.206 4.320 -0.004 0.000 0.196 97 K C 1.868 178.498 176.600 0.049 0.000 1.041 97 K CA 1.429 57.753 56.287 0.063 0.000 0.954 97 K CB -0.082 32.452 32.500 0.057 0.000 0.774 97 K HN 0.397 nan 8.250 nan 0.000 0.480 98 S N -1.994 113.737 115.700 0.051 0.000 2.549 98 S HA 0.139 4.607 4.470 -0.004 0.000 0.225 98 S C 1.314 175.939 174.600 0.042 0.000 1.039 98 S CA 0.575 58.800 58.200 0.042 0.000 0.942 98 S CB 0.837 64.060 63.200 0.040 0.000 0.881 98 S HN 0.348 nan 8.310 nan 0.000 0.503 99 G N 1.825 110.656 108.800 0.051 0.000 2.179 99 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.260 99 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.260 99 G C 0.596 175.526 174.900 0.050 0.000 0.977 99 G CA 0.626 45.756 45.100 0.049 0.000 0.641 99 G HN 0.606 nan 8.290 nan 0.000 0.533 100 E N 0.242 120.473 120.200 0.052 0.000 2.331 100 E HA 0.037 4.384 4.350 -0.004 0.000 0.199 100 E C 0.828 177.463 176.600 0.059 0.000 1.008 100 E CA 1.534 57.965 56.400 0.051 0.000 0.843 100 E CB 0.056 29.787 29.700 0.052 0.000 0.761 100 E HN 0.599 nan 8.360 nan 0.000 0.507 101 E N -0.126 120.115 120.200 0.068 0.000 2.416 101 E HA 0.141 4.489 4.350 -0.004 0.000 0.280 101 E C -1.977 174.668 176.600 0.075 0.000 1.055 101 E CA -0.612 55.830 56.400 0.069 0.000 0.825 101 E CB 1.376 31.127 29.700 0.085 0.000 1.312 101 E HN 0.144 nan 8.360 nan 0.000 0.452 102 D N 0.227 120.667 120.400 0.067 0.000 2.299 102 D HA 0.199 4.836 4.640 -0.004 0.000 0.243 102 D C 0.587 176.954 176.300 0.113 0.000 0.982 102 D CA -0.648 53.411 54.000 0.098 0.000 0.924 102 D CB 0.469 41.320 40.800 0.086 0.000 1.238 102 D HN 0.372 nan 8.370 nan 0.000 0.484 103 F N 0.803 120.768 119.950 0.024 0.000 2.063 103 F HA -0.237 4.287 4.527 -0.005 0.000 0.298 103 F C 1.864 177.668 175.800 0.007 0.000 1.109 103 F CA 2.001 60.015 58.000 0.023 0.000 1.212 103 F CB 0.007 39.026 39.000 0.033 0.000 0.973 103 F HN 0.378 nan 8.300 nan 0.000 0.480 104 E N -0.296 120.022 120.200 0.196 0.000 2.110 104 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 104 E C 2.417 178.984 176.600 -0.056 0.000 0.988 104 E CA 1.385 57.839 56.400 0.090 0.000 0.804 104 E CB -0.583 29.188 29.700 0.118 0.000 0.745 104 E HN 0.408 nan 8.360 nan 0.000 0.458 105 S N -0.088 115.581 115.700 -0.051 0.000 2.387 105 S HA -0.049 4.419 4.470 -0.004 0.000 0.226 105 S C 1.864 176.360 174.600 -0.173 0.000 1.026 105 S CA 0.553 58.697 58.200 -0.092 0.000 0.972 105 S CB -0.154 63.016 63.200 -0.049 0.000 0.814 105 S HN 0.214 nan 8.310 nan 0.000 0.477 106 L N 1.103 122.217 121.223 -0.182 0.000 2.093 106 L HA 0.035 4.372 4.340 -0.004 0.000 0.208 106 L C 3.137 179.809 176.870 -0.330 0.000 1.085 106 L CA 1.123 55.821 54.840 -0.237 0.000 0.755 106 L CB -0.837 41.074 42.059 -0.247 0.000 0.904 106 L HN 0.465 nan 8.230 nan 0.000 0.435 107 A N 0.478 123.070 122.820 -0.381 0.000 1.930 107 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 107 A C 2.547 180.031 177.584 -0.167 0.000 1.175 107 A CA 1.888 53.737 52.037 -0.313 0.000 0.627 107 A CB -0.606 18.192 19.000 -0.337 0.000 0.815 107 A HN 0.520 nan 8.150 nan 0.000 0.443 108 S N -0.116 115.477 115.700 -0.178 0.000 2.382 108 S HA -0.248 4.219 4.470 -0.004 0.000 0.228 108 S C 1.895 176.397 174.600 -0.163 0.000 1.027 108 S CA 1.483 59.585 58.200 -0.163 0.000 0.991 108 S CB -0.512 62.591 63.200 -0.161 0.000 0.823 108 S HN 0.729 nan 8.310 nan 0.000 0.469 109 Q N -0.425 119.176 119.800 -0.332 0.000 2.204 109 Q HA 0.212 4.550 4.340 -0.004 0.000 0.198 109 Q C 0.729 176.427 176.000 -0.503 0.000 0.946 109 Q CA 0.896 56.359 55.803 -0.566 0.000 0.859 109 Q CB -0.042 27.944 28.738 -1.253 0.000 0.946 109 Q HN 0.684 nan 8.270 nan 0.000 0.474 110 F N -0.589 119.343 119.950 -0.029 0.000 2.746 110 F HA 0.278 4.804 4.527 -0.003 0.000 0.320 110 F C 0.520 176.261 175.800 -0.097 0.000 1.097 110 F CA -0.571 57.366 58.000 -0.105 0.000 1.195 110 F CB 0.765 39.591 39.000 -0.291 0.000 1.056 110 F HN -0.227 nan 8.300 nan 0.000 0.562 111 S N 0.804 116.569 115.700 0.108 0.000 2.528 111 S HA 0.089 4.556 4.470 -0.004 0.000 0.277 111 S C 0.736 175.421 174.600 0.142 0.000 1.297 111 S CA -0.415 57.813 58.200 0.047 0.000 1.052 111 S CB 0.396 63.569 63.200 -0.045 0.000 0.917 111 S HN 0.149 nan 8.310 nan 0.000 0.492 112 D N 3.075 123.465 120.400 -0.018 0.000 2.413 112 D HA 0.113 4.750 4.640 -0.004 0.000 0.237 112 D C -0.052 176.287 176.300 0.065 0.000 1.171 112 D CA 0.173 54.123 54.000 -0.083 0.000 0.839 112 D CB -0.257 40.459 40.800 -0.139 0.000 0.950 112 D HN 0.352 nan 8.370 nan 0.000 0.499 113 C N 0.841 120.250 119.300 0.181 0.000 2.456 113 C HA 0.259 4.717 4.460 -0.004 0.000 0.325 113 C C 2.126 177.280 174.990 0.273 0.000 1.217 113 C CA -0.460 58.681 59.018 0.206 0.000 1.687 113 C CB 1.102 28.969 27.740 0.211 0.000 2.270 113 C HN 0.336 nan 8.230 nan 0.000 0.499 114 S N 2.557 118.370 115.700 0.188 0.000 2.469 114 S HA -0.140 4.327 4.470 -0.004 0.000 0.238 114 S C 1.569 176.157 174.600 -0.020 0.000 0.998 114 S CA 1.489 59.717 58.200 0.047 0.000 0.957 114 S CB -0.523 62.696 63.200 0.032 0.000 0.764 114 S HN 1.249 nan 8.310 nan 0.000 0.514 115 S N 1.660 117.401 115.700 0.068 0.000 2.537 115 S HA 0.174 4.641 4.470 -0.004 0.000 0.240 115 S C 1.873 176.487 174.600 0.022 0.000 0.981 115 S CA 0.532 58.772 58.200 0.066 0.000 0.948 115 S CB -0.720 62.581 63.200 0.169 0.000 0.759 115 S HN 0.780 nan 8.310 nan 0.000 0.531 116 A N 3.069 125.880 122.820 -0.014 0.000 2.024 116 A HA -0.158 4.159 4.320 -0.004 0.000 0.220 116 A C 2.149 179.613 177.584 -0.201 0.000 1.164 116 A CA 1.598 53.584 52.037 -0.084 0.000 0.643 116 A CB -0.703 18.287 19.000 -0.016 0.000 0.806 116 A HN 0.874 nan 8.150 nan 0.000 0.451 117 K N -0.856 119.385 120.400 -0.266 0.000 2.555 117 K HA 0.332 4.650 4.320 -0.004 0.000 0.193 117 K C 0.840 177.357 176.600 -0.137 0.000 1.032 117 K CA 0.985 57.118 56.287 -0.256 0.000 1.004 117 K CB -0.114 32.214 32.500 -0.286 0.000 0.804 117 K HN 0.258 nan 8.250 nan 0.000 0.496 118 A N 1.777 124.549 122.820 -0.080 0.000 2.637 118 A HA 0.312 4.630 4.320 -0.004 0.000 0.293 118 A C -0.294 177.292 177.584 0.003 0.000 1.216 118 A CA -0.707 51.312 52.037 -0.029 0.000 0.956 118 A CB -0.234 18.764 19.000 -0.003 0.000 1.174 118 A HN 0.365 nan 8.150 nan 0.000 0.525 119 R N -1.294 119.192 120.500 -0.024 0.000 3.627 119 R HA -0.251 4.086 4.340 -0.004 0.000 0.281 119 R C 1.127 177.470 176.300 0.072 0.000 1.140 119 R CA 0.789 56.889 56.100 -0.001 0.000 0.761 119 R CB -2.293 28.015 30.300 0.014 0.000 1.181 119 R HN 1.730 nan 8.270 nan 0.000 0.472 120 G N 0.161 109.012 108.800 0.085 0.000 2.179 120 G HA2 -0.375 3.582 3.960 -0.004 0.000 0.260 120 G HA3 -0.375 3.582 3.960 -0.004 0.000 0.260 120 G C -0.081 174.980 174.900 0.268 0.000 0.977 120 G CA 0.289 45.508 45.100 0.198 0.000 0.641 120 G HN 0.620 nan 8.290 nan 0.000 0.533 121 D N 0.033 120.539 120.400 0.176 0.000 2.458 121 D HA 0.376 5.014 4.640 -0.004 0.000 0.243 121 D C 1.526 177.913 176.300 0.144 0.000 1.146 121 D CA 0.016 54.110 54.000 0.157 0.000 0.877 121 D CB 0.281 41.139 40.800 0.097 0.000 1.176 121 D HN 0.152 nan 8.370 nan 0.000 0.461 122 L N 3.127 124.445 121.223 0.158 0.000 2.664 122 L HA 0.360 4.697 4.340 -0.004 0.000 0.233 122 L C 1.461 178.414 176.870 0.139 0.000 1.113 122 L CA 0.193 55.103 54.840 0.116 0.000 0.896 122 L CB -0.560 41.548 42.059 0.082 0.000 1.163 122 L HN 0.806 nan 8.230 nan 0.000 0.497 123 G N 0.673 109.555 108.800 0.137 0.000 2.750 123 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.228 123 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.228 123 G C -0.168 174.827 174.900 0.159 0.000 1.367 123 G CA -0.400 44.769 45.100 0.114 0.000 0.871 123 G HN 0.420 nan 8.290 nan 0.000 0.560 124 A N -0.417 122.454 122.820 0.086 0.000 2.302 124 A HA 0.955 5.273 4.320 -0.004 0.000 0.285 124 A C -0.196 177.479 177.584 0.151 0.000 1.105 124 A CA 0.620 52.657 52.037 0.001 0.000 0.816 124 A CB 0.401 19.366 19.000 -0.058 0.000 1.067 124 A HN 2.112 nan 8.150 nan 0.000 0.489 125 F N -0.133 119.836 119.950 0.032 0.000 2.608 125 F HA 0.675 5.199 4.527 -0.005 0.000 0.309 125 F C 0.113 176.017 175.800 0.174 0.000 1.103 125 F CA -0.739 57.313 58.000 0.088 0.000 0.954 125 F CB 0.876 39.939 39.000 0.106 0.000 1.267 125 F HN 0.570 nan 8.300 nan 0.000 0.444 126 S N 1.522 117.432 115.700 0.349 0.000 2.681 126 S HA 0.633 5.101 4.470 -0.004 0.000 0.270 126 S C 0.073 174.909 174.600 0.393 0.000 1.209 126 S CA -1.163 57.239 58.200 0.338 0.000 0.988 126 S CB 0.932 64.240 63.200 0.180 0.000 1.006 126 S HN 0.795 nan 8.310 nan 0.000 0.558 127 R N -0.279 120.325 120.500 0.173 0.000 2.863 127 R HA 0.391 4.728 4.340 -0.004 0.000 0.273 127 R C 1.494 177.847 176.300 0.088 0.000 1.057 127 R CA 0.565 56.696 56.100 0.051 0.000 1.191 127 R CB -0.622 29.563 30.300 -0.193 0.000 1.104 127 R HN 1.231 nan 8.270 nan 0.000 0.519 128 G N -0.004 108.833 108.800 0.062 0.000 2.189 128 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.267 128 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.267 128 G C 0.790 175.725 174.900 0.059 0.000 0.975 128 G CA 0.833 45.961 45.100 0.046 0.000 0.644 128 G HN 0.656 nan 8.290 nan 0.000 0.537 129 Q N -1.308 118.553 119.800 0.102 0.000 2.304 129 Q HA 0.291 4.628 4.340 -0.004 0.000 0.204 129 Q C 1.431 177.406 176.000 -0.042 0.000 0.936 129 Q CA 0.593 56.436 55.803 0.067 0.000 0.878 129 Q CB 0.055 28.895 28.738 0.169 0.000 0.983 129 Q HN 0.560 nan 8.270 nan 0.000 0.516 130 M N 0.417 119.967 119.600 -0.084 0.000 2.706 130 M HA 0.307 4.784 4.480 -0.004 0.000 0.304 130 M C -0.310 175.968 176.300 -0.036 0.000 1.217 130 M CA -0.670 54.523 55.300 -0.178 0.000 0.922 130 M CB 0.679 33.049 32.600 -0.383 0.000 1.637 130 M HN -0.103 nan 8.290 nan 0.000 0.492 131 Q N 1.534 121.312 119.800 -0.038 0.000 2.333 131 Q HA -0.032 4.306 4.340 -0.004 0.000 0.299 131 Q C 1.194 177.247 176.000 0.088 0.000 1.067 131 Q CA 0.559 56.378 55.803 0.027 0.000 0.943 131 Q CB 0.718 29.474 28.738 0.030 0.000 1.233 131 Q HN 0.504 nan 8.270 nan 0.000 0.401 132 K N 4.045 124.489 120.400 0.072 0.000 2.052 132 K HA -0.223 4.094 4.320 -0.004 0.000 0.215 132 K C -1.138 175.521 176.600 0.098 0.000 1.053 132 K CA 2.233 58.565 56.287 0.074 0.000 0.934 132 K CB -1.029 31.503 32.500 0.053 0.000 0.717 132 K HN 0.472 nan 8.250 nan 0.000 0.450 133 P HA -0.100 nan 4.420 nan 0.000 0.216 133 P C 1.325 178.695 177.300 0.116 0.000 1.153 133 P CA 1.035 64.205 63.100 0.117 0.000 0.848 133 P CB -0.187 31.600 31.700 0.145 0.000 0.787 134 F N 0.828 120.758 119.950 -0.033 0.000 2.146 134 F HA -0.129 4.396 4.527 -0.004 0.000 0.298 134 F C 2.336 178.156 175.800 0.034 0.000 1.096 134 F CA 1.432 59.376 58.000 -0.093 0.000 1.275 134 F CB -0.294 38.569 39.000 -0.228 0.000 1.008 134 F HN -0.109 nan 8.300 nan 0.000 0.480 135 E N 0.086 120.447 120.200 0.269 0.000 2.051 135 E HA -0.255 4.093 4.350 -0.004 0.000 0.192 135 E C 1.736 178.532 176.600 0.327 0.000 0.991 135 E CA 1.822 58.453 56.400 0.386 0.000 0.799 135 E CB -0.237 29.641 29.700 0.296 0.000 0.748 135 E HN 0.368 nan 8.360 nan 0.000 0.449 136 D N 0.285 120.782 120.400 0.162 0.000 2.103 136 D HA -0.171 4.466 4.640 -0.004 0.000 0.190 136 D C 1.859 178.209 176.300 0.083 0.000 0.997 136 D CA 1.912 55.978 54.000 0.110 0.000 0.833 136 D CB -0.430 40.411 40.800 0.068 0.000 0.961 136 D HN 0.332 nan 8.370 nan 0.000 0.447 137 A N 0.069 122.890 122.820 0.002 0.000 1.972 137 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 137 A C 2.348 179.871 177.584 -0.103 0.000 1.169 137 A CA 1.922 53.920 52.037 -0.065 0.000 0.635 137 A CB -0.477 18.440 19.000 -0.137 0.000 0.810 137 A HN 0.175 nan 8.150 nan 0.000 0.446 138 S N -0.910 114.717 115.700 -0.122 0.000 2.335 138 S HA -0.042 4.425 4.470 -0.004 0.000 0.217 138 S C 1.577 176.124 174.600 -0.088 0.000 1.032 138 S CA 1.272 59.400 58.200 -0.120 0.000 0.985 138 S CB -0.562 62.666 63.200 0.047 0.000 0.896 138 S HN 0.555 nan 8.310 nan 0.000 0.445 139 F N 1.800 121.733 119.950 -0.029 0.000 2.333 139 F HA -0.011 4.514 4.527 -0.004 0.000 0.300 139 F C 2.315 178.089 175.800 -0.043 0.000 1.083 139 F CA 0.750 58.725 58.000 -0.041 0.000 1.395 139 F CB -0.240 38.755 39.000 -0.008 0.000 1.056 139 F HN 0.198 nan 8.300 nan 0.000 0.529 140 A N -0.272 122.613 122.820 0.108 0.000 2.238 140 A HA 0.190 4.508 4.320 -0.004 0.000 0.208 140 A C 0.808 178.391 177.584 -0.001 0.000 1.177 140 A CA 0.131 52.198 52.037 0.050 0.000 0.804 140 A CB -0.641 18.385 19.000 0.042 0.000 0.823 140 A HN 0.205 nan 8.150 nan 0.000 0.482 141 L N 0.080 121.278 121.223 -0.041 0.000 2.379 141 L HA 0.369 4.706 4.340 -0.004 0.000 0.269 141 L C 0.685 177.512 176.870 -0.071 0.000 1.084 141 L CA -0.724 54.078 54.840 -0.063 0.000 0.802 141 L CB 0.959 42.961 42.059 -0.095 0.000 1.175 141 L HN 0.235 nan 8.230 nan 0.000 0.448 142 R N 0.106 120.570 120.500 -0.061 0.000 2.615 142 R HA 0.249 4.587 4.340 -0.004 0.000 0.270 142 R C -0.350 175.899 176.300 -0.085 0.000 1.081 142 R CA -0.533 55.529 56.100 -0.063 0.000 1.154 142 R CB 0.599 30.873 30.300 -0.044 0.000 1.063 142 R HN 0.520 nan 8.270 nan 0.000 0.519 143 T N 1.124 115.626 114.554 -0.086 0.000 2.902 143 T HA 0.166 4.513 4.350 -0.004 0.000 0.301 143 T C 1.169 175.819 174.700 -0.084 0.000 1.012 143 T CA 1.147 63.190 62.100 -0.096 0.000 1.151 143 T CB 0.702 69.518 68.868 -0.087 0.000 0.946 143 T HN 0.860 nan 8.240 nan 0.000 0.542 144 G N 2.846 111.588 108.800 -0.098 0.000 2.179 144 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.260 144 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.260 144 G C -0.057 174.786 174.900 -0.095 0.000 0.977 144 G CA -0.068 44.977 45.100 -0.092 0.000 0.641 144 G HN 0.707 nan 8.290 nan 0.000 0.533 145 E N -0.170 119.972 120.200 -0.096 0.000 2.301 145 E HA 0.568 4.916 4.350 -0.004 0.000 0.275 145 E C 0.290 176.822 176.600 -0.113 0.000 1.030 145 E CA -0.513 55.836 56.400 -0.085 0.000 0.852 145 E CB 0.983 30.643 29.700 -0.066 0.000 1.060 145 E HN 0.374 nan 8.360 nan 0.000 0.401 146 M N 2.625 122.169 119.600 -0.094 0.000 2.268 146 M HA 0.222 4.699 4.480 -0.004 0.000 0.344 146 M C -0.117 176.160 176.300 -0.038 0.000 1.106 146 M CA -0.394 54.846 55.300 -0.100 0.000 1.010 146 M CB 1.157 33.706 32.600 -0.086 0.000 1.649 146 M HN 0.564 nan 8.290 nan 0.000 0.443 147 S N 3.424 119.111 115.700 -0.023 0.000 2.641 147 S HA 0.722 5.189 4.470 -0.004 0.000 0.261 147 S C 0.332 174.953 174.600 0.036 0.000 1.257 147 S CA -0.363 57.837 58.200 0.000 0.000 0.983 147 S CB 0.914 64.107 63.200 -0.012 0.000 0.990 147 S HN 0.870 nan 8.310 nan 0.000 0.572 148 G N -0.426 108.395 108.800 0.034 0.000 2.568 148 G HA2 0.583 4.540 3.960 -0.004 0.000 0.293 148 G HA3 0.583 4.540 3.960 -0.004 0.000 0.293 148 G C -2.998 171.919 174.900 0.028 0.000 1.347 148 G CA -2.068 43.057 45.100 0.043 0.000 1.039 148 G HN 0.599 nan 8.290 nan 0.000 0.523 149 P HA 0.196 nan 4.420 nan 0.000 0.262 149 P C -0.574 176.615 177.300 -0.185 0.000 1.182 149 P CA -0.002 63.019 63.100 -0.132 0.000 0.761 149 P CB 0.918 32.487 31.700 -0.217 0.000 0.795 150 V N 5.511 125.329 119.914 -0.160 0.000 2.448 150 V HA 0.378 4.495 4.120 -0.004 0.000 0.295 150 V C -0.255 175.817 176.094 -0.037 0.000 1.025 150 V CA -0.389 61.887 62.300 -0.041 0.000 0.859 150 V CB 0.857 32.694 31.823 0.023 0.000 0.988 150 V HN 0.320 nan 8.190 nan 0.000 0.431 151 F N 3.383 123.459 119.950 0.210 0.000 2.404 151 F HA 0.657 5.181 4.527 -0.004 0.000 0.354 151 F C 0.771 176.713 175.800 0.237 0.000 1.122 151 F CA -0.311 57.827 58.000 0.230 0.000 1.080 151 F CB 1.837 40.926 39.000 0.149 0.000 1.131 151 F HN 0.575 nan 8.300 nan 0.000 0.471 152 T N -1.903 112.924 114.554 0.455 0.000 2.864 152 T HA 0.242 4.590 4.350 -0.004 0.000 0.289 152 T C 0.473 175.343 174.700 0.283 0.000 1.082 152 T CA -0.712 61.599 62.100 0.351 0.000 1.009 152 T CB 1.555 70.662 68.868 0.398 0.000 1.234 152 T HN 0.465 nan 8.240 nan 0.000 0.526 153 D N 0.163 120.680 120.400 0.195 0.000 2.265 153 D HA -0.085 4.552 4.640 -0.004 0.000 0.208 153 D C 1.760 178.111 176.300 0.084 0.000 0.977 153 D CA 1.430 55.508 54.000 0.130 0.000 0.871 153 D CB -0.192 40.662 40.800 0.089 0.000 0.925 153 D HN 0.445 nan 8.370 nan 0.000 0.485 154 S N -1.330 114.437 115.700 0.110 0.000 2.478 154 S HA 0.458 4.925 4.470 -0.004 0.000 0.222 154 S C 0.895 175.437 174.600 -0.097 0.000 1.008 154 S CA 0.362 58.575 58.200 0.022 0.000 0.928 154 S CB 0.880 64.130 63.200 0.083 0.000 0.781 154 S HN 0.576 nan 8.310 nan 0.000 0.518 155 G N 0.643 109.423 108.800 -0.032 0.000 2.373 155 G HA2 0.186 4.143 3.960 -0.004 0.000 0.250 155 G HA3 0.186 4.143 3.960 -0.004 0.000 0.250 155 G C -1.654 173.275 174.900 0.048 0.000 1.304 155 G CA -0.553 44.496 45.100 -0.085 0.000 0.948 155 G HN 0.134 nan 8.290 nan 0.000 0.474 156 I N 1.892 122.437 120.570 -0.042 0.000 2.404 156 I HA 0.679 4.847 4.170 -0.004 0.000 0.293 156 I C -0.141 175.908 176.117 -0.114 0.000 0.992 156 I CA -0.873 60.378 61.300 -0.081 0.000 1.149 156 I CB 0.663 38.583 38.000 -0.135 0.000 1.315 156 I HN 0.640 nan 8.210 nan 0.000 0.446 157 H N 4.075 123.152 119.070 0.013 0.000 2.747 157 H HA 0.649 5.202 4.556 -0.004 0.000 0.371 157 H C -1.012 174.378 175.328 0.104 0.000 1.161 157 H CA -0.852 55.274 56.048 0.130 0.000 1.167 157 H CB 2.674 32.650 29.762 0.358 0.000 1.732 157 H HN 0.460 nan 8.280 nan 0.000 0.544 158 I N 3.267 124.026 120.570 0.315 0.000 2.339 158 I HA 0.272 4.439 4.170 -0.004 0.000 0.290 158 I C -0.188 176.198 176.117 0.449 0.000 0.994 158 I CA -0.367 61.127 61.300 0.323 0.000 1.191 158 I CB 1.107 39.326 38.000 0.364 0.000 1.343 158 I HN 0.251 nan 8.210 nan 0.000 0.458 159 I N 6.790 127.513 120.570 0.254 0.000 2.441 159 I HA 0.429 4.597 4.170 -0.004 0.000 0.295 159 I C -0.823 175.260 176.117 -0.057 0.000 0.994 159 I CA -0.837 60.554 61.300 0.152 0.000 1.144 159 I CB 2.159 40.108 38.000 -0.085 0.000 1.314 159 I HN 0.383 nan 8.210 nan 0.000 0.445 160 L N 6.543 127.657 121.223 -0.182 0.000 2.372 160 L HA 0.485 4.822 4.340 -0.004 0.000 0.274 160 L C -0.297 176.456 176.870 -0.195 0.000 0.988 160 L CA -0.332 54.289 54.840 -0.363 0.000 0.833 160 L CB 1.321 42.857 42.059 -0.871 0.000 1.236 160 L HN 0.569 nan 8.230 nan 0.000 0.410 161 R N 2.390 122.788 120.500 -0.170 0.000 2.267 161 R HA 0.315 4.652 4.340 -0.004 0.000 0.319 161 R C 0.315 176.529 176.300 -0.144 0.000 1.067 161 R CA 0.693 56.699 56.100 -0.156 0.000 0.936 161 R CB 0.841 31.035 30.300 -0.178 0.000 1.006 161 R HN 0.882 nan 8.270 nan 0.000 0.452 162 T N 0.023 114.503 114.554 -0.124 0.000 3.015 162 T HA 0.223 4.571 4.350 -0.004 0.000 0.250 162 T C 0.312 174.951 174.700 -0.101 0.000 1.057 162 T CA 0.056 62.097 62.100 -0.098 0.000 1.066 162 T CB 0.336 69.167 68.868 -0.062 0.000 0.959 162 T HN 0.605 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.119 120.200 -0.135 0.000 2.725 163 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 163 E CA 0.000 56.317 56.400 -0.138 0.000 0.976 163 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440