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 3kac_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 0.000 176.649 176.600 0.082 0.000 1.382 51 E CA 0.000 56.446 56.400 0.077 0.000 0.976 51 E CB 0.000 29.742 29.700 0.071 0.000 0.812 52 P HA 0.185 nan 4.420 nan 0.000 0.269 52 P C 0.514 177.902 177.300 0.146 0.000 1.215 52 P CA -0.018 63.128 63.100 0.077 0.000 0.780 52 P CB 1.105 32.816 31.700 0.019 0.000 0.898 53 A N 3.158 126.031 122.820 0.087 0.000 1.917 53 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 53 A C 1.133 178.822 177.584 0.174 0.000 1.182 53 A CA 1.319 53.413 52.037 0.095 0.000 0.633 53 A CB -0.285 18.743 19.000 0.047 0.000 0.819 53 A HN 0.670 nan 8.150 nan 0.000 0.448 54 R N -1.583 118.979 120.500 0.103 0.000 2.725 54 R HA 0.507 4.844 4.340 -0.004 0.000 0.277 54 R C -1.281 174.864 176.300 -0.258 0.000 0.987 54 R CA -0.353 55.739 56.100 -0.013 0.000 0.901 54 R CB 2.345 32.614 30.300 -0.051 0.000 1.207 54 R HN 0.242 nan 8.270 nan 0.000 0.463 55 V N -0.774 118.733 119.914 -0.679 0.000 2.881 55 V HA 0.651 4.769 4.120 -0.004 0.000 0.316 55 V C -0.225 175.442 176.094 -0.711 0.000 1.070 55 V CA -1.123 60.731 62.300 -0.743 0.000 0.976 55 V CB 1.952 33.148 31.823 -1.046 0.000 1.038 55 V HN 0.730 nan 8.190 nan 0.000 0.446 56 R N 1.141 121.388 120.500 -0.421 0.000 2.338 56 R HA 0.738 5.076 4.340 -0.004 0.000 0.317 56 R C -1.443 174.760 176.300 -0.161 0.000 0.968 56 R CA -0.215 55.737 56.100 -0.246 0.000 0.849 56 R CB 1.278 31.505 30.300 -0.122 0.000 1.128 56 R HN 0.981 nan 8.270 nan 0.000 0.448 57 C N 1.678 121.005 119.300 0.045 0.000 2.707 57 C HA 0.590 5.048 4.460 -0.004 0.000 0.313 57 C C -0.197 174.911 174.990 0.197 0.000 1.209 57 C CA -0.587 58.498 59.018 0.112 0.000 1.635 57 C CB 2.302 30.183 27.740 0.236 0.000 2.206 57 C HN 0.863 nan 8.230 nan 0.000 0.485 58 S N -0.248 115.540 115.700 0.146 0.000 2.690 58 S HA 0.742 5.210 4.470 -0.004 0.000 0.291 58 S C -0.674 174.237 174.600 0.519 0.000 1.138 58 S CA -0.459 57.920 58.200 0.298 0.000 1.013 58 S CB 0.960 64.310 63.200 0.249 0.000 1.053 58 S HN 0.993 nan 8.310 nan 0.000 0.539 59 H N -1.127 118.234 119.070 0.485 0.000 2.990 59 H HA 0.755 5.309 4.556 -0.004 0.000 0.343 59 H C -1.630 173.915 175.328 0.362 0.000 1.270 59 H CA -1.223 55.178 56.048 0.587 0.000 1.118 59 H CB 0.968 31.108 29.762 0.631 0.000 1.861 59 H HN 0.512 nan 8.280 nan 0.000 0.544 60 L N 2.694 123.923 121.223 0.011 0.000 2.376 60 L HA 0.447 4.785 4.340 -0.004 0.000 0.275 60 L C -1.734 174.987 176.870 -0.249 0.000 0.987 60 L CA -1.253 53.414 54.840 -0.289 0.000 0.828 60 L CB 1.557 43.335 42.059 -0.469 0.000 1.249 60 L HN 0.663 nan 8.230 nan 0.000 0.409 61 L N 6.200 127.202 121.223 -0.368 0.000 2.296 61 L HA 0.588 4.926 4.340 -0.004 0.000 0.286 61 L C -1.148 175.612 176.870 -0.182 0.000 1.023 61 L CA -0.159 54.476 54.840 -0.342 0.000 0.812 61 L CB 1.791 43.613 42.059 -0.394 0.000 1.223 61 L HN 0.359 nan 8.230 nan 0.000 0.421 62 V N 5.751 125.572 119.914 -0.155 0.000 2.347 62 V HA 0.437 4.554 4.120 -0.004 0.000 0.280 62 V C 0.292 176.325 176.094 -0.103 0.000 1.021 62 V CA -0.756 61.500 62.300 -0.074 0.000 0.847 62 V CB 1.066 32.884 31.823 -0.008 0.000 0.990 62 V HN 0.758 nan 8.190 nan 0.000 0.444 63 K N 3.184 123.520 120.400 -0.107 0.000 2.098 63 K HA 0.643 4.961 4.320 -0.004 0.000 0.244 63 K C -0.497 176.056 176.600 -0.078 0.000 1.014 63 K CA -0.591 55.603 56.287 -0.155 0.000 0.917 63 K CB 0.980 33.388 32.500 -0.153 0.000 1.072 63 K HN 0.987 nan 8.250 nan 0.000 0.477 64 H N -3.434 115.620 119.070 -0.026 0.000 2.943 64 H HA 0.185 4.739 4.556 -0.003 0.000 0.323 64 H C 0.351 175.673 175.328 -0.010 0.000 1.296 64 H CA -0.765 55.273 56.048 -0.018 0.000 1.155 64 H CB 0.765 30.527 29.762 -0.000 0.000 1.882 64 H HN 0.456 nan 8.280 nan 0.000 0.553 65 S N -0.964 114.855 115.700 0.198 0.000 2.474 65 S HA -0.162 4.306 4.470 -0.004 0.000 0.235 65 S C 0.861 175.543 174.600 0.136 0.000 0.997 65 S CA 1.226 59.492 58.200 0.109 0.000 0.949 65 S CB -0.433 62.815 63.200 0.079 0.000 0.766 65 S HN 0.700 nan 8.310 nan 0.000 0.517 66 Q N 1.049 121.055 119.800 0.343 0.000 2.247 66 Q HA 0.333 4.671 4.340 -0.004 0.000 0.204 66 Q C -0.164 175.884 176.000 0.080 0.000 0.872 66 Q CA -0.283 55.663 55.803 0.238 0.000 0.951 66 Q CB 0.502 29.405 28.738 0.274 0.000 1.099 66 Q HN 0.370 nan 8.270 nan 0.000 0.501 67 S N 0.949 116.511 115.700 -0.230 0.000 2.573 67 S HA -0.005 4.463 4.470 -0.004 0.000 0.277 67 S C 1.134 175.679 174.600 -0.092 0.000 1.346 67 S CA -0.228 57.803 58.200 -0.282 0.000 1.034 67 S CB 0.961 63.949 63.200 -0.353 0.000 0.879 67 S HN 0.392 nan 8.310 nan 0.000 0.528 68 R N 1.613 122.081 120.500 -0.053 0.000 2.119 68 R HA -0.102 4.236 4.340 -0.004 0.000 0.246 68 R C 0.642 176.929 176.300 -0.023 0.000 1.146 68 R CA 1.516 57.606 56.100 -0.017 0.000 0.962 68 R CB 0.050 30.348 30.300 -0.003 0.000 0.863 68 R HN 0.502 nan 8.270 nan 0.000 0.442 69 R N 0.487 120.964 120.500 -0.038 0.000 2.487 69 R HA 0.261 4.599 4.340 -0.004 0.000 0.288 69 R C -2.404 173.868 176.300 -0.048 0.000 1.394 69 R CA -1.732 54.350 56.100 -0.031 0.000 1.155 69 R CB 1.701 31.990 30.300 -0.018 0.000 1.156 69 R HN 0.113 nan 8.270 nan 0.000 0.553 70 P HA 0.098 nan 4.420 nan 0.000 0.212 70 P C -1.133 176.138 177.300 -0.048 0.000 1.816 70 P CA 0.074 63.139 63.100 -0.058 0.000 0.944 70 P CB 0.318 31.993 31.700 -0.042 0.000 1.896 71 S N -0.738 114.933 115.700 -0.048 0.000 2.671 71 S HA 0.843 5.311 4.470 -0.004 0.000 0.277 71 S C -0.524 174.042 174.600 -0.058 0.000 1.165 71 S CA -0.652 57.516 58.200 -0.054 0.000 0.822 71 S CB 1.755 64.933 63.200 -0.037 0.000 1.150 71 S HN 0.273 nan 8.310 nan 0.000 0.479 72 S N -0.025 115.621 115.700 -0.090 0.000 2.656 72 S HA 0.499 4.967 4.470 -0.004 0.000 0.273 72 S C 0.689 175.224 174.600 -0.109 0.000 1.168 72 S CA -0.683 57.458 58.200 -0.098 0.000 0.817 72 S CB 0.230 63.303 63.200 -0.213 0.000 1.146 72 S HN 1.384 nan 8.310 nan 0.000 0.475 73 W N 1.870 123.161 121.300 -0.015 0.000 2.341 73 W HA -0.144 4.514 4.660 -0.003 0.000 0.283 73 W C 1.294 177.807 176.519 -0.010 0.000 1.215 73 W CA 1.575 58.912 57.345 -0.013 0.000 1.211 73 W CB -0.807 28.644 29.460 -0.016 0.000 1.131 73 W HN 0.943 nan 8.180 nan 0.000 0.552 74 R N 0.691 120.559 120.500 -1.053 0.000 2.308 74 R HA 0.225 4.563 4.340 -0.004 0.000 0.202 74 R C 0.494 176.506 176.300 -0.480 0.000 0.898 74 R CA 0.012 55.487 56.100 -1.042 0.000 1.046 74 R CB -0.100 29.143 30.300 -1.762 0.000 1.026 74 R HN 0.210 nan 8.270 nan 0.000 0.512 75 Q N 1.329 120.917 119.800 -0.352 0.000 2.263 75 Q HA 0.042 4.380 4.340 -0.004 0.000 0.262 75 Q C 0.003 175.927 176.000 -0.125 0.000 0.984 75 Q CA -0.416 55.268 55.803 -0.199 0.000 0.813 75 Q CB 2.045 30.670 28.738 -0.188 0.000 1.299 75 Q HN 0.309 nan 8.270 nan 0.000 0.428 76 E N 3.271 123.423 120.200 -0.080 0.000 2.110 76 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 76 E C -0.065 176.508 176.600 -0.044 0.000 0.988 76 E CA 0.960 57.331 56.400 -0.049 0.000 0.804 76 E CB 0.375 30.057 29.700 -0.030 0.000 0.745 76 E HN 0.554 nan 8.360 nan 0.000 0.458 77 Q N 0.654 120.426 119.800 -0.047 0.000 2.304 77 Q HA 0.319 4.656 4.340 -0.004 0.000 0.270 77 Q C -1.152 174.820 176.000 -0.046 0.000 1.035 77 Q CA -0.803 54.976 55.803 -0.039 0.000 0.781 77 Q CB 1.546 30.268 28.738 -0.026 0.000 1.261 77 Q HN 0.156 nan 8.270 nan 0.000 0.444 78 I N 4.283 124.824 120.570 -0.047 0.000 2.452 78 I HA 0.053 4.221 4.170 -0.004 0.000 0.287 78 I C 1.258 177.363 176.117 -0.020 0.000 1.079 78 I CA 0.446 61.719 61.300 -0.046 0.000 1.387 78 I CB 0.686 38.652 38.000 -0.056 0.000 1.404 78 I HN 0.864 nan 8.210 nan 0.000 0.522 79 T N 3.169 117.712 114.554 -0.018 0.000 2.985 79 T HA 0.104 4.452 4.350 -0.004 0.000 0.254 79 T C 0.855 175.556 174.700 0.002 0.000 1.021 79 T CA -0.475 61.621 62.100 -0.007 0.000 0.957 79 T CB 0.158 69.016 68.868 -0.016 0.000 1.047 79 T HN 0.641 nan 8.240 nan 0.000 0.511 80 R N 2.311 122.813 120.500 0.003 0.000 2.641 80 R HA 0.448 4.785 4.340 -0.004 0.000 0.269 80 R C 0.116 176.436 176.300 0.033 0.000 1.074 80 R CA -0.315 55.787 56.100 0.004 0.000 1.133 80 R CB -0.158 30.136 30.300 -0.010 0.000 1.029 80 R HN 0.216 nan 8.270 nan 0.000 0.488 81 T N -0.949 113.608 114.554 0.005 0.000 2.874 81 T HA 0.030 4.378 4.350 -0.004 0.000 0.281 81 T C 1.303 175.974 174.700 -0.048 0.000 0.994 81 T CA -0.400 61.692 62.100 -0.014 0.000 1.015 81 T CB 1.346 70.193 68.868 -0.036 0.000 1.028 81 T HN 0.803 nan 8.240 nan 0.000 0.523 82 Q N 0.305 119.986 119.800 -0.198 0.000 2.170 82 Q HA -0.194 4.144 4.340 -0.004 0.000 0.203 82 Q C 2.023 177.941 176.000 -0.137 0.000 0.976 82 Q CA 1.553 57.123 55.803 -0.389 0.000 0.858 82 Q CB -0.336 27.938 28.738 -0.774 0.000 0.907 82 Q HN 0.907 nan 8.270 nan 0.000 0.433 83 E N 1.587 121.731 120.200 -0.094 0.000 2.058 83 E HA -0.254 4.094 4.350 -0.004 0.000 0.194 83 E C 1.761 178.335 176.600 -0.044 0.000 0.997 83 E CA 1.528 57.898 56.400 -0.049 0.000 0.801 83 E CB 0.012 29.685 29.700 -0.044 0.000 0.746 83 E HN 0.559 nan 8.360 nan 0.000 0.450 84 E N 0.199 120.369 120.200 -0.050 0.000 2.085 84 E HA -0.204 4.144 4.350 -0.004 0.000 0.194 84 E C 2.057 178.616 176.600 -0.069 0.000 0.994 84 E CA 0.972 57.336 56.400 -0.060 0.000 0.801 84 E CB -0.176 29.491 29.700 -0.054 0.000 0.743 84 E HN 0.386 nan 8.360 nan 0.000 0.453 85 A N 1.211 124.011 122.820 -0.034 0.000 1.883 85 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 85 A C 2.175 179.732 177.584 -0.045 0.000 1.186 85 A CA 1.255 53.282 52.037 -0.018 0.000 0.624 85 A CB -0.615 18.439 19.000 0.090 0.000 0.822 85 A HN 0.231 nan 8.150 nan 0.000 0.444 86 L N 0.246 121.462 121.223 -0.011 0.000 2.083 86 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 86 L C 2.243 179.082 176.870 -0.052 0.000 1.083 86 L CA 2.283 57.123 54.840 -0.001 0.000 0.752 86 L CB -0.711 41.408 42.059 0.101 0.000 0.899 86 L HN 0.545 nan 8.230 nan 0.000 0.433 87 E N -0.500 119.656 120.200 -0.073 0.000 2.058 87 E HA -0.271 4.077 4.350 -0.004 0.000 0.194 87 E C 2.254 178.728 176.600 -0.210 0.000 0.997 87 E CA 1.682 58.015 56.400 -0.112 0.000 0.801 87 E CB -0.420 29.216 29.700 -0.106 0.000 0.746 87 E HN 0.484 nan 8.360 nan 0.000 0.450 88 L N 0.949 122.006 121.223 -0.277 0.000 1.990 88 L HA -0.249 4.089 4.340 -0.004 0.000 0.213 88 L C 2.563 179.012 176.870 -0.701 0.000 1.072 88 L CA 0.916 55.420 54.840 -0.559 0.000 0.755 88 L CB -0.449 41.324 42.059 -0.475 0.000 0.889 88 L HN 0.210 nan 8.230 nan 0.000 0.432 89 I N 0.022 120.409 120.570 -0.305 0.000 2.151 89 I HA -0.319 3.848 4.170 -0.004 0.000 0.243 89 I C 2.303 178.380 176.117 -0.066 0.000 1.080 89 I CA 1.659 62.904 61.300 -0.092 0.000 1.339 89 I CB -1.189 36.786 38.000 -0.042 0.000 1.039 89 I HN 0.423 nan 8.210 nan 0.000 0.409 90 N N 1.032 119.681 118.700 -0.085 0.000 2.166 90 N HA -0.110 4.627 4.740 -0.004 0.000 0.186 90 N C 1.933 177.404 175.510 -0.066 0.000 1.019 90 N CA 1.496 54.521 53.050 -0.042 0.000 0.856 90 N CB -0.479 37.990 38.487 -0.029 0.000 0.993 90 N HN 0.432 nan 8.380 nan 0.000 0.426 91 G N 0.010 108.706 108.800 -0.173 0.000 2.418 91 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.217 91 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.217 91 G C 1.149 176.003 174.900 -0.077 0.000 1.158 91 G CA 0.488 45.483 45.100 -0.175 0.000 0.771 91 G HN 0.254 nan 8.290 nan 0.000 0.545 92 Y N 0.734 121.006 120.300 -0.047 0.000 2.181 92 Y HA 0.009 4.557 4.550 -0.003 0.000 0.288 92 Y C 2.742 178.644 175.900 0.004 0.000 1.146 92 Y CA 0.108 58.187 58.100 -0.036 0.000 1.164 92 Y CB -0.737 37.679 38.460 -0.072 0.000 0.982 92 Y HN 0.143 nan 8.280 nan 0.000 0.515 93 I N -0.326 120.340 120.570 0.160 0.000 2.179 93 I HA -0.311 3.857 4.170 -0.004 0.000 0.242 93 I C 2.298 178.475 176.117 0.101 0.000 1.088 93 I CA 1.277 62.655 61.300 0.130 0.000 1.357 93 I CB -0.365 37.696 38.000 0.101 0.000 1.051 93 I HN 0.211 nan 8.210 nan 0.000 0.409 94 Q N 0.863 120.705 119.800 0.071 0.000 2.167 94 Q HA -0.155 4.183 4.340 -0.004 0.000 0.202 94 Q C 2.113 178.151 176.000 0.063 0.000 0.970 94 Q CA 1.327 57.162 55.803 0.054 0.000 0.855 94 Q CB -0.237 28.518 28.738 0.028 0.000 0.911 94 Q HN 0.545 nan 8.270 nan 0.000 0.438 95 K N 0.193 120.643 120.400 0.083 0.000 2.103 95 K HA 0.024 4.341 4.320 -0.004 0.000 0.204 95 K C 2.185 178.841 176.600 0.094 0.000 1.052 95 K CA 0.673 57.013 56.287 0.088 0.000 0.945 95 K CB -0.005 32.563 32.500 0.113 0.000 0.722 95 K HN 0.134 nan 8.250 nan 0.000 0.443 96 I N 1.542 122.181 120.570 0.114 0.000 2.315 96 I HA -0.266 3.902 4.170 -0.004 0.000 0.248 96 I C 2.070 178.245 176.117 0.097 0.000 1.117 96 I CA 1.291 62.664 61.300 0.121 0.000 1.404 96 I CB -0.188 37.917 38.000 0.175 0.000 1.071 96 I HN 0.088 nan 8.210 nan 0.000 0.419 97 K N 0.760 121.212 120.400 0.087 0.000 2.026 97 K HA -0.156 4.162 4.320 -0.004 0.000 0.208 97 K C 2.339 178.970 176.600 0.052 0.000 1.048 97 K CA 1.938 58.264 56.287 0.065 0.000 0.929 97 K CB -0.339 32.196 32.500 0.058 0.000 0.713 97 K HN 0.405 nan 8.250 nan 0.000 0.439 98 S N -0.572 115.158 115.700 0.050 0.000 2.428 98 S HA -0.013 4.455 4.470 -0.004 0.000 0.230 98 S C 1.599 176.224 174.600 0.041 0.000 1.014 98 S CA 1.086 59.310 58.200 0.040 0.000 0.957 98 S CB 0.050 63.272 63.200 0.038 0.000 0.784 98 S HN 0.501 nan 8.310 nan 0.000 0.499 99 G N 0.832 109.662 108.800 0.050 0.000 2.184 99 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.206 99 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.206 99 G C 0.568 175.497 174.900 0.049 0.000 0.995 99 G CA 0.471 45.600 45.100 0.048 0.000 0.651 99 G HN 0.537 nan 8.290 nan 0.000 0.511 100 E N 0.098 120.329 120.200 0.052 0.000 2.153 100 E HA -0.060 4.287 4.350 -0.004 0.000 0.194 100 E C 0.444 177.080 176.600 0.062 0.000 0.988 100 E CA 1.125 57.556 56.400 0.052 0.000 0.811 100 E CB 0.050 29.781 29.700 0.052 0.000 0.746 100 E HN 0.552 nan 8.360 nan 0.000 0.466 101 E N 0.517 120.761 120.200 0.072 0.000 2.343 101 E HA 0.169 4.516 4.350 -0.004 0.000 0.270 101 E C -1.262 175.384 176.600 0.075 0.000 0.895 101 E CA -0.604 55.842 56.400 0.075 0.000 0.767 101 E CB 1.642 31.398 29.700 0.094 0.000 1.248 101 E HN 0.092 nan 8.360 nan 0.000 0.440 102 D N 1.508 121.946 120.400 0.064 0.000 2.217 102 D HA 0.100 4.738 4.640 -0.004 0.000 0.243 102 D C 0.497 176.857 176.300 0.100 0.000 1.054 102 D CA -0.476 53.575 54.000 0.086 0.000 0.838 102 D CB 0.955 41.793 40.800 0.063 0.000 1.162 102 D HN 0.283 nan 8.370 nan 0.000 0.472 103 F N 3.916 123.870 119.950 0.008 0.000 2.065 103 F HA -0.195 4.330 4.527 -0.004 0.000 0.298 103 F C 1.954 177.745 175.800 -0.014 0.000 1.112 103 F CA 1.732 59.733 58.000 0.002 0.000 1.212 103 F CB 0.217 39.228 39.000 0.018 0.000 0.975 103 F HN 0.516 nan 8.300 nan 0.000 0.476 104 E N -0.462 119.932 120.200 0.324 0.000 2.107 104 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 104 E C 2.306 178.923 176.600 0.029 0.000 0.982 104 E CA 1.220 57.744 56.400 0.207 0.000 0.809 104 E CB -0.206 29.612 29.700 0.197 0.000 0.756 104 E HN 0.392 nan 8.360 nan 0.000 0.459 105 S N 1.486 117.189 115.700 0.005 0.000 2.359 105 S HA -0.155 4.312 4.470 -0.004 0.000 0.224 105 S C 2.108 176.634 174.600 -0.123 0.000 1.035 105 S CA 0.886 59.054 58.200 -0.053 0.000 1.018 105 S CB -0.303 62.877 63.200 -0.033 0.000 0.876 105 S HN 0.194 nan 8.310 nan 0.000 0.448 106 L N 1.154 122.292 121.223 -0.140 0.000 2.012 106 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 106 L C 2.873 179.595 176.870 -0.247 0.000 1.073 106 L CA 1.340 56.061 54.840 -0.199 0.000 0.748 106 L CB -0.773 41.075 42.059 -0.351 0.000 0.891 106 L HN 0.367 nan 8.230 nan 0.000 0.431 107 A N 0.044 122.692 122.820 -0.287 0.000 1.933 107 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 107 A C 2.476 180.006 177.584 -0.091 0.000 1.175 107 A CA 1.903 53.811 52.037 -0.215 0.000 0.628 107 A CB -0.678 18.200 19.000 -0.203 0.000 0.814 107 A HN 0.545 nan 8.150 nan 0.000 0.444 108 S N -0.767 114.872 115.700 -0.101 0.000 2.447 108 S HA -0.179 4.288 4.470 -0.004 0.000 0.233 108 S C 1.748 176.300 174.600 -0.082 0.000 1.006 108 S CA 1.394 59.533 58.200 -0.100 0.000 0.957 108 S CB -0.294 62.841 63.200 -0.108 0.000 0.773 108 S HN 0.722 nan 8.310 nan 0.000 0.507 109 Q N -1.097 118.584 119.800 -0.198 0.000 2.324 109 Q HA 0.301 4.639 4.340 -0.004 0.000 0.207 109 Q C 0.681 176.514 176.000 -0.279 0.000 0.928 109 Q CA 0.703 56.255 55.803 -0.418 0.000 0.890 109 Q CB 0.149 28.207 28.738 -1.134 0.000 1.001 109 Q HN 0.645 nan 8.270 nan 0.000 0.517 110 F N -0.687 119.288 119.950 0.042 0.000 2.831 110 F HA 0.267 4.793 4.527 -0.003 0.000 0.334 110 F C 0.692 176.471 175.800 -0.036 0.000 1.071 110 F CA -0.513 57.464 58.000 -0.038 0.000 1.172 110 F CB 0.585 39.502 39.000 -0.138 0.000 1.054 110 F HN -0.232 nan 8.300 nan 0.000 0.572 111 S N 1.021 116.821 115.700 0.167 0.000 2.549 111 S HA 0.006 4.474 4.470 -0.004 0.000 0.283 111 S C 0.962 175.686 174.600 0.207 0.000 1.320 111 S CA -0.227 58.028 58.200 0.092 0.000 1.058 111 S CB 0.322 63.519 63.200 -0.005 0.000 0.882 111 S HN 0.149 nan 8.310 nan 0.000 0.498 112 D N 2.536 122.962 120.400 0.043 0.000 2.349 112 D HA 0.068 4.706 4.640 -0.004 0.000 0.224 112 D C 0.370 176.749 176.300 0.132 0.000 1.029 112 D CA 0.212 54.214 54.000 0.002 0.000 0.879 112 D CB -0.130 40.618 40.800 -0.088 0.000 0.906 112 D HN 0.409 nan 8.370 nan 0.000 0.528 113 C N 1.328 120.734 119.300 0.177 0.000 2.358 113 C HA 0.266 4.724 4.460 -0.004 0.000 0.342 113 C C 2.085 177.230 174.990 0.259 0.000 1.234 113 C CA -0.440 58.695 59.018 0.195 0.000 1.969 113 C CB 0.670 28.517 27.740 0.177 0.000 2.346 113 C HN 0.280 nan 8.230 nan 0.000 0.525 114 S N 2.560 118.368 115.700 0.180 0.000 2.603 114 S HA -0.109 4.359 4.470 -0.004 0.000 0.229 114 S C 1.432 175.954 174.600 -0.131 0.000 0.972 114 S CA 0.986 59.153 58.200 -0.054 0.000 0.935 114 S CB -0.513 62.675 63.200 -0.020 0.000 0.769 114 S HN 1.141 nan 8.310 nan 0.000 0.536 115 S N 1.313 117.017 115.700 0.008 0.000 2.595 115 S HA 0.212 4.679 4.470 -0.004 0.000 0.235 115 S C 1.852 176.432 174.600 -0.034 0.000 0.974 115 S CA 0.394 58.605 58.200 0.019 0.000 0.942 115 S CB -0.607 62.686 63.200 0.155 0.000 0.766 115 S HN 0.721 nan 8.310 nan 0.000 0.536 116 A N 3.457 126.216 122.820 -0.103 0.000 1.986 116 A HA -0.213 4.105 4.320 -0.004 0.000 0.220 116 A C 2.231 179.647 177.584 -0.280 0.000 1.171 116 A CA 1.796 53.736 52.037 -0.162 0.000 0.640 116 A CB -0.767 18.160 19.000 -0.122 0.000 0.811 116 A HN 0.854 nan 8.150 nan 0.000 0.451 117 K N -0.835 119.335 120.400 -0.384 0.000 2.362 117 K HA 0.188 4.506 4.320 -0.004 0.000 0.200 117 K C 1.083 177.580 176.600 -0.172 0.000 1.046 117 K CA 1.176 57.267 56.287 -0.326 0.000 0.952 117 K CB -0.220 32.076 32.500 -0.340 0.000 0.753 117 K HN 0.306 nan 8.250 nan 0.000 0.466 118 A N 1.725 124.478 122.820 -0.112 0.000 2.630 118 A HA 0.284 4.602 4.320 -0.004 0.000 0.290 118 A C -0.304 177.275 177.584 -0.009 0.000 1.267 118 A CA -0.651 51.359 52.037 -0.046 0.000 0.950 118 A CB -0.235 18.754 19.000 -0.018 0.000 1.144 118 A HN 0.385 nan 8.150 nan 0.000 0.527 119 R N -1.417 119.065 120.500 -0.030 0.000 3.516 119 R HA -0.252 4.086 4.340 -0.004 0.000 0.271 119 R C 1.145 177.496 176.300 0.085 0.000 1.098 119 R CA 0.714 56.818 56.100 0.008 0.000 0.732 119 R CB -2.326 27.985 30.300 0.017 0.000 1.152 119 R HN 1.679 nan 8.270 nan 0.000 0.455 120 G N -0.262 108.592 108.800 0.091 0.000 2.225 120 G HA2 -0.367 3.590 3.960 -0.004 0.000 0.254 120 G HA3 -0.367 3.590 3.960 -0.004 0.000 0.254 120 G C -0.078 174.988 174.900 0.277 0.000 0.988 120 G CA 0.215 45.444 45.100 0.215 0.000 0.625 120 G HN 0.563 nan 8.290 nan 0.000 0.527 121 D N 0.668 121.172 120.400 0.173 0.000 2.401 121 D HA 0.365 5.003 4.640 -0.004 0.000 0.254 121 D C 1.652 178.042 176.300 0.150 0.000 1.192 121 D CA -0.039 54.051 54.000 0.150 0.000 0.885 121 D CB 0.218 41.069 40.800 0.084 0.000 1.147 121 D HN 0.216 nan 8.370 nan 0.000 0.478 122 L N 3.282 124.613 121.223 0.181 0.000 2.567 122 L HA 0.303 4.641 4.340 -0.004 0.000 0.225 122 L C 1.519 178.482 176.870 0.154 0.000 1.119 122 L CA 0.254 55.176 54.840 0.136 0.000 0.871 122 L CB -0.824 41.290 42.059 0.093 0.000 1.036 122 L HN 0.752 nan 8.230 nan 0.000 0.459 123 G N 0.280 109.164 108.800 0.140 0.000 2.741 123 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.222 123 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.222 123 G C -0.234 174.754 174.900 0.147 0.000 1.364 123 G CA -0.505 44.662 45.100 0.112 0.000 0.866 123 G HN 0.394 nan 8.290 nan 0.000 0.555 124 A N -0.363 122.500 122.820 0.071 0.000 2.340 124 A HA 0.922 5.240 4.320 -0.004 0.000 0.268 124 A C -0.128 177.524 177.584 0.115 0.000 1.100 124 A CA 0.800 52.818 52.037 -0.032 0.000 0.803 124 A CB 0.169 19.133 19.000 -0.060 0.000 1.043 124 A HN 2.107 nan 8.150 nan 0.000 0.488 125 F N -0.055 119.915 119.950 0.033 0.000 2.619 125 F HA 0.675 5.200 4.527 -0.004 0.000 0.308 125 F C 0.193 176.108 175.800 0.191 0.000 1.097 125 F CA -0.714 57.341 58.000 0.091 0.000 0.953 125 F CB 0.758 39.818 39.000 0.099 0.000 1.287 125 F HN 0.595 nan 8.300 nan 0.000 0.446 126 S N 1.184 117.085 115.700 0.336 0.000 2.686 126 S HA 0.578 5.046 4.470 -0.004 0.000 0.270 126 S C 0.085 174.927 174.600 0.404 0.000 1.194 126 S CA -1.076 57.325 58.200 0.335 0.000 0.990 126 S CB 0.745 64.042 63.200 0.162 0.000 1.029 126 S HN 0.785 nan 8.310 nan 0.000 0.560 127 R N -0.292 120.266 120.500 0.096 0.000 2.734 127 R HA 0.393 4.730 4.340 -0.004 0.000 0.266 127 R C 1.388 177.722 176.300 0.058 0.000 1.044 127 R CA 0.994 57.070 56.100 -0.040 0.000 1.128 127 R CB -0.220 29.900 30.300 -0.300 0.000 1.010 127 R HN 1.206 nan 8.270 nan 0.000 0.461 128 G N 0.682 109.517 108.800 0.058 0.000 2.159 128 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.256 128 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.256 128 G C 0.567 175.502 174.900 0.059 0.000 0.977 128 G CA 0.751 45.879 45.100 0.045 0.000 0.652 128 G HN 0.679 nan 8.290 nan 0.000 0.531 129 Q N -1.235 118.621 119.800 0.094 0.000 2.499 129 Q HA 0.424 4.762 4.340 -0.004 0.000 0.213 129 Q C 1.340 177.335 176.000 -0.009 0.000 0.929 129 Q CA -0.038 55.803 55.803 0.062 0.000 0.904 129 Q CB 0.088 28.899 28.738 0.122 0.000 1.052 129 Q HN 0.410 nan 8.270 nan 0.000 0.589 130 M N 1.883 121.470 119.600 -0.022 0.000 2.288 130 M HA 0.241 4.719 4.480 -0.004 0.000 0.334 130 M C -0.277 176.007 176.300 -0.026 0.000 1.150 130 M CA -0.002 55.218 55.300 -0.134 0.000 1.118 130 M CB 0.998 33.448 32.600 -0.250 0.000 1.501 130 M HN 0.234 nan 8.290 nan 0.000 0.462 131 Q N 1.168 120.936 119.800 -0.053 0.000 2.310 131 Q HA -0.118 4.220 4.340 -0.004 0.000 0.315 131 Q C 1.057 177.111 176.000 0.089 0.000 1.081 131 Q CA 0.585 56.401 55.803 0.022 0.000 0.981 131 Q CB 0.720 29.472 28.738 0.023 0.000 1.184 131 Q HN 0.520 nan 8.270 nan 0.000 0.389 132 K N 3.550 124.001 120.400 0.084 0.000 2.044 132 K HA -0.193 4.125 4.320 -0.004 0.000 0.210 132 K C -0.960 175.712 176.600 0.120 0.000 1.049 132 K CA 1.702 58.046 56.287 0.095 0.000 0.927 132 K CB -0.507 32.033 32.500 0.066 0.000 0.713 132 K HN 0.433 nan 8.250 nan 0.000 0.443 133 P HA -0.128 nan 4.420 nan 0.000 0.218 133 P C 0.955 178.329 177.300 0.123 0.000 1.149 133 P CA 0.966 64.144 63.100 0.131 0.000 0.817 133 P CB -0.040 31.758 31.700 0.163 0.000 0.785 134 F N 1.007 120.939 119.950 -0.029 0.000 2.128 134 F HA -0.094 4.430 4.527 -0.004 0.000 0.295 134 F C 2.395 178.210 175.800 0.027 0.000 1.100 134 F CA 1.410 59.348 58.000 -0.104 0.000 1.260 134 F CB -0.463 38.367 39.000 -0.283 0.000 1.009 134 F HN -0.131 nan 8.300 nan 0.000 0.476 135 E N 0.126 120.519 120.200 0.321 0.000 2.049 135 E HA -0.289 4.059 4.350 -0.004 0.000 0.198 135 E C 1.794 178.608 176.600 0.357 0.000 1.007 135 E CA 2.013 58.662 56.400 0.415 0.000 0.809 135 E CB -0.289 29.607 29.700 0.325 0.000 0.749 135 E HN 0.384 nan 8.360 nan 0.000 0.450 136 D N 0.041 120.557 120.400 0.194 0.000 2.117 136 D HA -0.139 4.499 4.640 -0.004 0.000 0.197 136 D C 1.831 178.199 176.300 0.112 0.000 0.987 136 D CA 1.454 55.542 54.000 0.147 0.000 0.829 136 D CB -0.385 40.469 40.800 0.090 0.000 0.961 136 D HN 0.339 nan 8.370 nan 0.000 0.460 137 A N 0.519 123.357 122.820 0.030 0.000 1.898 137 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 137 A C 2.444 179.985 177.584 -0.072 0.000 1.181 137 A CA 1.747 53.761 52.037 -0.037 0.000 0.620 137 A CB -0.528 18.413 19.000 -0.099 0.000 0.819 137 A HN 0.152 nan 8.150 nan 0.000 0.442 138 S N -0.685 114.946 115.700 -0.116 0.000 2.359 138 S HA -0.135 4.333 4.470 -0.004 0.000 0.224 138 S C 1.535 176.047 174.600 -0.147 0.000 1.035 138 S CA 1.590 59.709 58.200 -0.136 0.000 1.018 138 S CB -0.544 62.666 63.200 0.016 0.000 0.876 138 S HN 0.551 nan 8.310 nan 0.000 0.448 139 F N 1.288 121.229 119.950 -0.014 0.000 2.502 139 F HA 0.134 4.659 4.527 -0.004 0.000 0.298 139 F C 2.214 177.994 175.800 -0.033 0.000 1.111 139 F CA 0.572 58.555 58.000 -0.029 0.000 1.445 139 F CB -0.200 38.799 39.000 -0.002 0.000 1.081 139 F HN 0.192 nan 8.300 nan 0.000 0.558 140 A N -0.416 122.465 122.820 0.102 0.000 2.195 140 A HA 0.233 4.551 4.320 -0.004 0.000 0.210 140 A C 0.899 178.485 177.584 0.003 0.000 1.165 140 A CA -0.047 52.023 52.037 0.055 0.000 0.806 140 A CB -0.461 18.569 19.000 0.050 0.000 0.847 140 A HN 0.160 nan 8.150 nan 0.000 0.482 141 L N 0.696 121.897 121.223 -0.038 0.000 2.417 141 L HA 0.278 4.616 4.340 -0.004 0.000 0.268 141 L C 0.656 177.485 176.870 -0.068 0.000 1.158 141 L CA -0.522 54.281 54.840 -0.061 0.000 0.819 141 L CB 0.614 42.614 42.059 -0.098 0.000 1.112 141 L HN 0.277 nan 8.230 nan 0.000 0.458 142 R N 0.190 120.655 120.500 -0.058 0.000 2.615 142 R HA 0.225 4.563 4.340 -0.004 0.000 0.270 142 R C -0.023 176.226 176.300 -0.084 0.000 1.081 142 R CA -0.500 55.564 56.100 -0.061 0.000 1.154 142 R CB 0.682 30.956 30.300 -0.043 0.000 1.063 142 R HN 0.674 nan 8.270 nan 0.000 0.519 143 T N -1.181 113.322 114.554 -0.086 0.000 2.928 143 T HA 0.236 4.583 4.350 -0.004 0.000 0.305 143 T C 1.220 175.868 174.700 -0.085 0.000 1.035 143 T CA 0.120 62.161 62.100 -0.098 0.000 1.145 143 T CB 1.050 69.865 68.868 -0.088 0.000 0.963 143 T HN 0.837 nan 8.240 nan 0.000 0.545 144 G N 1.319 110.059 108.800 -0.100 0.000 2.179 144 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.260 144 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.260 144 G C -0.127 174.715 174.900 -0.095 0.000 0.977 144 G CA 0.396 45.440 45.100 -0.094 0.000 0.641 144 G HN 1.091 nan 8.290 nan 0.000 0.533 145 E N -0.276 119.865 120.200 -0.098 0.000 2.222 145 E HA 0.707 5.054 4.350 -0.004 0.000 0.272 145 E C 0.019 176.556 176.600 -0.104 0.000 0.982 145 E CA -0.941 55.412 56.400 -0.078 0.000 0.842 145 E CB 0.834 30.499 29.700 -0.057 0.000 1.144 145 E HN 0.329 nan 8.360 nan 0.000 0.397 146 M N 2.674 122.234 119.600 -0.066 0.000 2.528 146 M HA 0.313 4.790 4.480 -0.004 0.000 0.321 146 M C -0.498 175.804 176.300 0.004 0.000 1.153 146 M CA -0.495 54.772 55.300 -0.055 0.000 0.951 146 M CB 1.663 34.267 32.600 0.006 0.000 1.705 146 M HN 0.590 nan 8.290 nan 0.000 0.451 147 S N 2.764 118.480 115.700 0.027 0.000 2.655 147 S HA 0.747 5.214 4.470 -0.004 0.000 0.265 147 S C 0.382 175.028 174.600 0.076 0.000 1.240 147 S CA -0.371 57.849 58.200 0.033 0.000 0.986 147 S CB 1.008 64.212 63.200 0.007 0.000 0.985 147 S HN 0.897 nan 8.310 nan 0.000 0.562 148 G N -0.038 108.805 108.800 0.071 0.000 2.489 148 G HA2 0.510 4.468 3.960 -0.004 0.000 0.271 148 G HA3 0.510 4.468 3.960 -0.004 0.000 0.271 148 G C -2.876 172.077 174.900 0.088 0.000 1.427 148 G CA -1.715 43.437 45.100 0.087 0.000 1.057 148 G HN 0.611 nan 8.290 nan 0.000 0.532 149 P HA 0.273 nan 4.420 nan 0.000 0.267 149 P C -0.671 176.636 177.300 0.013 0.000 1.205 149 P CA -0.086 63.012 63.100 -0.002 0.000 0.765 149 P CB 1.153 32.861 31.700 0.014 0.000 0.828 150 V N 5.164 125.037 119.914 -0.069 0.000 2.487 150 V HA 0.402 4.519 4.120 -0.004 0.000 0.298 150 V C -0.442 175.656 176.094 0.007 0.000 1.028 150 V CA -0.399 61.941 62.300 0.066 0.000 0.860 150 V CB 1.024 32.885 31.823 0.064 0.000 0.991 150 V HN 0.316 nan 8.190 nan 0.000 0.427 151 F N 3.132 123.210 119.950 0.213 0.000 2.415 151 F HA 0.714 5.238 4.527 -0.004 0.000 0.348 151 F C 0.733 176.668 175.800 0.225 0.000 1.119 151 F CA -0.370 57.769 58.000 0.231 0.000 1.069 151 F CB 1.977 41.073 39.000 0.159 0.000 1.124 151 F HN 0.582 nan 8.300 nan 0.000 0.472 152 T N -2.111 112.691 114.554 0.414 0.000 2.864 152 T HA 0.296 4.644 4.350 -0.004 0.000 0.289 152 T C 0.489 175.335 174.700 0.243 0.000 1.082 152 T CA -0.846 61.434 62.100 0.300 0.000 1.009 152 T CB 1.635 70.676 68.868 0.288 0.000 1.234 152 T HN 0.353 nan 8.240 nan 0.000 0.526 153 D N 0.771 121.267 120.400 0.161 0.000 2.228 153 D HA -0.068 4.570 4.640 -0.004 0.000 0.203 153 D C 1.993 178.334 176.300 0.069 0.000 0.988 153 D CA 1.283 55.349 54.000 0.109 0.000 0.864 153 D CB -0.231 40.610 40.800 0.069 0.000 0.928 153 D HN 0.528 nan 8.370 nan 0.000 0.469 154 S N -0.675 115.078 115.700 0.089 0.000 2.461 154 S HA 0.268 4.736 4.470 -0.004 0.000 0.228 154 S C 1.268 175.819 174.600 -0.081 0.000 1.005 154 S CA 0.630 58.838 58.200 0.014 0.000 0.942 154 S CB 0.708 63.939 63.200 0.052 0.000 0.776 154 S HN 0.539 nan 8.310 nan 0.000 0.514 155 G N 0.569 109.352 108.800 -0.028 0.000 2.288 155 G HA2 0.145 4.103 3.960 -0.004 0.000 0.227 155 G HA3 0.145 4.103 3.960 -0.004 0.000 0.227 155 G C -1.729 173.153 174.900 -0.029 0.000 1.339 155 G CA -0.943 44.099 45.100 -0.098 0.000 1.057 155 G HN 0.188 nan 8.290 nan 0.000 0.470 156 I N 1.654 122.130 120.570 -0.158 0.000 2.433 156 I HA 0.508 4.675 4.170 -0.004 0.000 0.292 156 I C -0.321 175.675 176.117 -0.202 0.000 1.001 156 I CA -0.831 60.323 61.300 -0.244 0.000 1.119 156 I CB 1.889 39.692 38.000 -0.328 0.000 1.289 156 I HN 0.458 nan 8.210 nan 0.000 0.438 157 H N 5.873 124.915 119.070 -0.045 0.000 2.731 157 H HA 0.643 5.197 4.556 -0.004 0.000 0.368 157 H C -0.744 174.639 175.328 0.092 0.000 1.168 157 H CA -0.846 55.274 56.048 0.119 0.000 1.181 157 H CB 3.133 33.121 29.762 0.375 0.000 1.743 157 H HN 0.501 nan 8.280 nan 0.000 0.547 158 I N -0.168 120.583 120.570 0.300 0.000 2.603 158 I HA 0.608 4.776 4.170 -0.004 0.000 0.300 158 I C -0.834 175.580 176.117 0.494 0.000 1.017 158 I CA -1.004 60.491 61.300 0.325 0.000 1.098 158 I CB 2.084 40.273 38.000 0.316 0.000 1.279 158 I HN 0.356 nan 8.210 nan 0.000 0.437 159 I N 4.898 125.669 120.570 0.335 0.000 2.582 159 I HA 0.406 4.574 4.170 -0.004 0.000 0.292 159 I C -1.270 174.809 176.117 -0.063 0.000 1.066 159 I CA -0.794 60.621 61.300 0.192 0.000 1.053 159 I CB 2.529 40.461 38.000 -0.113 0.000 1.241 159 I HN 0.446 nan 8.210 nan 0.000 0.421 160 L N 6.299 127.329 121.223 -0.322 0.000 2.319 160 L HA 0.485 4.822 4.340 -0.004 0.000 0.281 160 L C -0.142 176.572 176.870 -0.261 0.000 1.005 160 L CA -0.256 54.268 54.840 -0.526 0.000 0.828 160 L CB 1.204 42.578 42.059 -1.141 0.000 1.227 160 L HN 0.533 nan 8.230 nan 0.000 0.415 161 R N 2.184 122.561 120.500 -0.206 0.000 2.316 161 R HA 0.265 4.603 4.340 -0.004 0.000 0.314 161 R C 0.644 176.847 176.300 -0.162 0.000 1.069 161 R CA 0.812 56.807 56.100 -0.175 0.000 0.959 161 R CB 0.762 30.954 30.300 -0.180 0.000 0.987 161 R HN 0.893 nan 8.270 nan 0.000 0.446 162 T N -0.132 114.338 114.554 -0.140 0.000 3.018 162 T HA 0.184 4.532 4.350 -0.004 0.000 0.246 162 T C 0.288 174.924 174.700 -0.106 0.000 1.026 162 T CA 0.021 62.054 62.100 -0.111 0.000 1.081 162 T CB 0.334 69.154 68.868 -0.080 0.000 0.970 162 T HN 0.605 nan 8.240 nan 0.000 0.475 163 E N 0.000 120.121 120.200 -0.132 0.000 2.725 163 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 163 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 163 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440