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 3ikd_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 0.000 176.661 176.600 0.101 0.000 1.382 51 E CA 0.000 56.455 56.400 0.091 0.000 0.976 51 E CB 0.000 29.758 29.700 0.096 0.000 0.812 52 P HA 0.087 nan 4.420 nan 0.000 0.271 52 P C -0.606 176.784 177.300 0.150 0.000 1.238 52 P CA -0.328 62.824 63.100 0.087 0.000 0.794 52 P CB 0.631 32.349 31.700 0.030 0.000 0.959 53 A N -1.185 121.690 122.820 0.093 0.000 1.933 53 A HA -0.188 nan 4.320 nan 0.000 0.218 53 A C -0.364 177.325 177.584 0.175 0.000 1.175 53 A CA 1.924 54.019 52.037 0.095 0.000 0.628 53 A CB 0.227 19.259 19.000 0.053 0.000 0.814 53 A HN 0.402 8.586 8.150 0.056 0.000 0.444 54 R N -6.061 114.517 120.500 0.130 0.000 2.707 54 R HA 0.478 nan 4.340 nan 0.000 0.272 54 R C -1.523 174.650 176.300 -0.212 0.000 1.011 54 R CA -1.236 54.896 56.100 0.054 0.000 0.893 54 R CB 3.738 34.039 30.300 0.001 0.000 1.233 54 R HN -0.734 7.548 8.270 0.078 0.035 0.464 55 V N -3.755 115.789 119.914 -0.618 0.000 2.864 55 V HA 0.583 nan 4.120 nan 0.000 0.314 55 V C -2.018 173.667 176.094 -0.680 0.000 1.073 55 V CA -3.092 58.767 62.300 -0.734 0.000 0.956 55 V CB 3.334 34.479 31.823 -1.130 0.000 1.023 55 V HN 0.558 8.296 8.190 -0.753 0.000 0.435 56 R N 1.631 121.901 120.500 -0.384 0.000 2.393 56 R HA 0.740 nan 4.340 nan 0.000 0.310 56 R C -1.292 174.946 176.300 -0.104 0.000 0.968 56 R CA -1.035 54.950 56.100 -0.192 0.000 0.867 56 R CB 2.713 32.968 30.300 -0.074 0.000 1.124 56 R HN 0.124 8.086 8.270 -0.298 0.130 0.450 57 C N 5.099 124.461 119.300 0.104 0.000 2.994 57 C HA 0.803 nan 4.460 nan 0.000 0.304 57 C C -1.491 173.672 174.990 0.287 0.000 1.273 57 C CA -1.368 57.765 59.018 0.192 0.000 1.537 57 C CB 4.037 31.979 27.740 0.337 0.000 2.001 57 C HN 0.091 8.469 8.230 0.246 0.000 0.471 58 S N 0.929 116.794 115.700 0.273 0.000 2.621 58 S HA 0.842 nan 4.470 nan 0.000 0.302 58 S C -2.217 172.749 174.600 0.609 0.000 1.093 58 S CA -0.923 57.520 58.200 0.406 0.000 1.017 58 S CB 2.117 65.555 63.200 0.397 0.000 1.077 58 S HN 0.701 9.110 8.310 0.165 0.000 0.517 59 H N -1.548 117.820 119.070 0.497 0.000 3.042 59 H HA 0.650 nan 4.556 nan 0.000 0.346 59 H C -2.730 172.800 175.328 0.337 0.000 1.294 59 H CA -1.286 55.111 56.048 0.582 0.000 1.141 59 H CB 3.240 33.368 29.762 0.610 0.000 1.872 59 H HN 0.190 8.712 8.280 0.592 0.114 0.541 60 L N 0.612 121.874 121.223 0.065 0.000 2.333 60 L HA 0.483 nan 4.340 nan 0.000 0.280 60 L C -2.713 174.053 176.870 -0.172 0.000 1.004 60 L CA -1.984 52.700 54.840 -0.261 0.000 0.820 60 L CB 3.272 45.137 42.059 -0.323 0.000 1.247 60 L HN 0.396 8.885 8.230 0.432 0.000 0.416 61 L N 7.297 128.344 121.223 -0.293 0.000 2.305 61 L HA 0.715 nan 4.340 nan 0.000 0.284 61 L C -2.314 174.461 176.870 -0.158 0.000 1.013 61 L CA -1.126 53.559 54.840 -0.258 0.000 0.819 61 L CB 2.549 44.448 42.059 -0.267 0.000 1.227 61 L HN 0.039 8.084 8.230 -0.308 0.000 0.417 62 V N 8.668 128.505 119.914 -0.129 0.000 2.294 62 V HA 0.276 nan 4.120 nan 0.000 0.272 62 V C -0.799 175.230 176.094 -0.110 0.000 1.027 62 V CA -1.490 60.779 62.300 -0.052 0.000 0.823 62 V CB -0.373 31.477 31.823 0.045 0.000 1.030 62 V HN 1.093 9.071 8.190 -0.176 0.107 0.457 63 K N 8.074 128.393 120.400 -0.134 0.000 2.149 63 K HA 0.359 nan 4.320 nan 0.000 0.245 63 K C -0.918 175.602 176.600 -0.135 0.000 1.024 63 K CA 0.187 56.344 56.287 -0.215 0.000 0.899 63 K CB 0.978 33.374 32.500 -0.172 0.000 1.038 63 K HN 0.054 8.526 8.250 -0.109 -0.288 0.496 64 H N -3.977 115.089 119.070 -0.006 0.000 2.960 64 H HA 0.520 nan 4.556 nan 0.000 0.338 64 H C 1.051 176.382 175.328 0.006 0.000 1.261 64 H CA -1.946 54.104 56.048 0.003 0.000 1.136 64 H CB 2.293 32.070 29.762 0.025 0.000 1.875 64 H HN 0.395 8.358 8.280 -0.528 0.000 0.550 65 S N -1.240 114.587 115.700 0.211 0.000 2.465 65 S HA -0.280 nan 4.470 nan 0.000 0.241 65 S C 1.304 176.004 174.600 0.167 0.000 1.000 65 S CA 2.907 61.185 58.200 0.129 0.000 0.964 65 S CB 0.009 63.254 63.200 0.075 0.000 0.763 65 S HN 0.624 9.039 8.310 0.175 0.000 0.512 66 Q N -1.165 118.844 119.800 0.348 0.000 2.220 66 Q HA 0.086 nan 4.340 nan 0.000 0.205 66 Q C -0.396 175.768 176.000 0.274 0.000 0.865 66 Q CA -0.565 55.402 55.803 0.274 0.000 0.960 66 Q CB 0.480 29.330 28.738 0.187 0.000 1.097 66 Q HN -0.468 8.079 8.270 0.511 0.029 0.493 67 S N -0.392 115.382 115.700 0.123 0.000 2.579 67 S HA -0.094 nan 4.470 nan 0.000 0.275 67 S C -0.175 174.425 174.600 0.001 0.000 1.345 67 S CA 0.761 58.908 58.200 -0.088 0.000 1.031 67 S CB 1.002 64.052 63.200 -0.250 0.000 0.892 67 S HN -0.484 7.818 8.310 0.129 0.086 0.529 68 R N 5.343 125.848 120.500 0.007 0.000 2.133 68 R HA -0.351 nan 4.340 nan 0.000 0.247 68 R C -0.413 175.891 176.300 0.007 0.000 1.151 68 R CA 2.590 58.702 56.100 0.020 0.000 0.971 68 R CB 0.459 30.773 30.300 0.025 0.000 0.866 68 R HN 0.341 8.611 8.270 -0.000 0.000 0.447 69 R N -2.215 118.279 120.500 -0.010 0.000 2.629 69 R HA 0.440 nan 4.340 nan 0.000 0.275 69 R C -2.225 174.060 176.300 -0.026 0.000 1.719 69 R CA -3.350 52.744 56.100 -0.010 0.000 1.472 69 R CB 1.134 31.430 30.300 -0.006 0.000 1.237 69 R HN -0.066 8.167 8.270 -0.025 0.022 0.589 70 P HA 0.153 nan 4.420 nan 0.000 0.231 70 P C -1.863 175.416 177.300 -0.035 0.000 1.756 70 P CA -0.161 62.921 63.100 -0.031 0.000 0.990 70 P CB -1.877 29.821 31.700 -0.004 0.000 1.973 71 S N -0.687 114.986 115.700 -0.045 0.000 2.567 71 S HA 0.719 nan 4.470 nan 0.000 0.270 71 S C -2.122 172.438 174.600 -0.067 0.000 1.152 71 S CA -0.467 57.700 58.200 -0.054 0.000 0.835 71 S CB 2.875 66.055 63.200 -0.033 0.000 1.115 71 S HN 0.157 8.370 8.310 -0.045 0.070 0.459 72 S N -0.225 115.411 115.700 -0.107 0.000 2.625 72 S HA 0.472 nan 4.470 nan 0.000 0.271 72 S C 1.438 175.947 174.600 -0.152 0.000 1.161 72 S CA -1.264 56.857 58.200 -0.132 0.000 0.820 72 S CB 2.603 65.639 63.200 -0.273 0.000 1.137 72 S HN 0.490 8.732 8.310 -0.114 0.000 0.470 73 W N 0.330 121.616 121.300 -0.024 0.000 2.325 73 W HA -0.235 nan 4.660 nan 0.000 0.299 73 W C -0.496 176.011 176.519 -0.019 0.000 1.215 73 W CA 2.185 59.516 57.345 -0.022 0.000 1.244 73 W CB -0.851 28.591 29.460 -0.029 0.000 1.140 73 W HN 0.688 9.023 8.180 0.260 0.000 0.523 74 R N -1.614 118.081 120.500 -1.342 0.000 2.240 74 R HA -0.050 nan 4.340 nan 0.000 0.203 74 R C 0.443 176.439 176.300 -0.506 0.000 1.011 74 R CA 0.249 55.646 56.100 -1.171 0.000 1.007 74 R CB 0.366 29.604 30.300 -1.769 0.000 0.911 74 R HN -0.718 6.271 8.270 -2.114 0.013 0.468 75 Q N 0.329 119.900 119.800 -0.382 0.000 2.275 75 Q HA 0.219 nan 4.340 nan 0.000 0.258 75 Q C -0.515 175.405 176.000 -0.134 0.000 0.960 75 Q CA -0.581 55.097 55.803 -0.208 0.000 0.801 75 Q CB 2.561 31.181 28.738 -0.196 0.000 1.302 75 Q HN -0.559 7.338 8.270 -0.443 0.107 0.433 76 E N 4.517 124.666 120.200 -0.085 0.000 2.130 76 E HA -0.394 nan 4.350 nan 0.000 0.196 76 E C -0.941 175.632 176.600 -0.045 0.000 0.998 76 E CA 2.474 58.843 56.400 -0.050 0.000 0.806 76 E CB -0.048 29.634 29.700 -0.031 0.000 0.738 76 E HN 0.538 8.849 8.360 -0.082 0.000 0.459 77 Q N -1.925 117.846 119.800 -0.049 0.000 2.274 77 Q HA 0.171 nan 4.340 nan 0.000 0.268 77 Q C -1.425 174.549 176.000 -0.043 0.000 1.015 77 Q CA -1.475 54.306 55.803 -0.037 0.000 0.775 77 Q CB 2.213 30.937 28.738 -0.023 0.000 1.256 77 Q HN -0.850 7.367 8.270 -0.057 0.019 0.442 78 I N 7.603 128.149 120.570 -0.040 0.000 2.347 78 I HA -0.051 nan 4.170 nan 0.000 0.294 78 I C 0.007 176.119 176.117 -0.008 0.000 1.090 78 I CA -0.461 60.818 61.300 -0.035 0.000 1.314 78 I CB -1.279 36.697 38.000 -0.041 0.000 1.423 78 I HN 0.765 8.841 8.210 -0.037 0.111 0.503 79 T N 1.313 115.861 114.554 -0.010 0.000 3.037 79 T HA 0.130 nan 4.350 nan 0.000 0.251 79 T C 0.143 174.849 174.700 0.010 0.000 1.079 79 T CA -0.436 61.665 62.100 0.001 0.000 1.067 79 T CB 0.713 69.575 68.868 -0.009 0.000 0.948 79 T HN -0.110 8.117 8.240 -0.023 0.000 0.496 80 R N 1.102 121.609 120.500 0.012 0.000 2.623 80 R HA 0.037 nan 4.340 nan 0.000 0.271 80 R C 0.601 176.929 176.300 0.047 0.000 1.043 80 R CA -0.215 55.895 56.100 0.018 0.000 1.083 80 R CB 0.140 30.447 30.300 0.011 0.000 0.974 80 R HN -0.583 7.688 8.270 0.001 0.000 0.436 81 T N -1.019 113.548 114.554 0.021 0.000 2.766 81 T HA 0.119 nan 4.350 nan 0.000 0.295 81 T C 1.339 176.033 174.700 -0.011 0.000 1.024 81 T CA -0.826 61.276 62.100 0.003 0.000 1.018 81 T CB 1.247 70.103 68.868 -0.020 0.000 1.002 81 T HN -0.094 8.440 8.240 0.005 -0.291 0.532 82 Q N 2.437 122.155 119.800 -0.137 0.000 2.096 82 Q HA -0.485 nan 4.340 nan 0.000 0.204 82 Q C 1.611 177.585 176.000 -0.043 0.000 0.982 82 Q CA 4.448 60.095 55.803 -0.260 0.000 0.850 82 Q CB -0.512 28.016 28.738 -0.349 0.000 0.901 82 Q HN 0.723 8.902 8.270 -0.153 0.000 0.422 83 E N -0.033 120.146 120.200 -0.034 0.000 2.051 83 E HA -0.362 nan 4.350 nan 0.000 0.192 83 E C 2.331 178.931 176.600 -0.000 0.000 0.991 83 E CA 3.132 59.530 56.400 -0.004 0.000 0.799 83 E CB -0.502 29.188 29.700 -0.017 0.000 0.748 83 E HN 0.055 8.380 8.360 -0.058 0.000 0.449 84 E N -0.639 119.555 120.200 -0.010 0.000 2.077 84 E HA -0.329 nan 4.350 nan 0.000 0.193 84 E C 2.303 178.892 176.600 -0.019 0.000 0.989 84 E CA 2.667 59.053 56.400 -0.023 0.000 0.800 84 E CB -0.292 29.395 29.700 -0.023 0.000 0.746 84 E HN -0.433 7.839 8.360 -0.012 0.082 0.452 85 A N -0.065 122.771 122.820 0.027 0.000 1.883 85 A HA -0.219 nan 4.320 nan 0.000 0.217 85 A C 2.112 179.711 177.584 0.025 0.000 1.186 85 A CA 3.135 55.202 52.037 0.049 0.000 0.624 85 A CB -0.597 18.498 19.000 0.158 0.000 0.822 85 A HN -0.156 7.922 8.150 0.041 0.096 0.444 86 L N -1.002 120.254 121.223 0.054 0.000 2.093 86 L HA -0.347 nan 4.340 nan 0.000 0.208 86 L C 1.960 178.833 176.870 0.005 0.000 1.085 86 L CA 2.845 57.719 54.840 0.057 0.000 0.755 86 L CB -0.512 41.645 42.059 0.164 0.000 0.904 86 L HN -0.170 8.110 8.230 0.084 0.000 0.435 87 E N -0.545 119.643 120.200 -0.020 0.000 2.085 87 E HA -0.342 nan 4.350 nan 0.000 0.194 87 E C 2.470 178.979 176.600 -0.152 0.000 0.994 87 E CA 2.715 59.076 56.400 -0.065 0.000 0.801 87 E CB -0.715 28.948 29.700 -0.062 0.000 0.743 87 E HN -0.149 8.209 8.360 -0.003 0.000 0.453 88 L N -0.161 120.941 121.223 -0.202 0.000 1.994 88 L HA -0.395 nan 4.340 nan 0.000 0.208 88 L C 2.206 178.746 176.870 -0.549 0.000 1.071 88 L CA 3.320 57.888 54.840 -0.454 0.000 0.745 88 L CB -0.095 41.756 42.059 -0.347 0.000 0.892 88 L HN 0.063 8.212 8.230 -0.134 0.000 0.431 89 I N -0.718 119.760 120.570 -0.153 0.000 2.151 89 I HA -0.623 nan 4.170 nan 0.000 0.243 89 I C 2.242 178.375 176.117 0.027 0.000 1.080 89 I CA 3.850 65.190 61.300 0.067 0.000 1.339 89 I CB -1.100 36.933 38.000 0.055 0.000 1.039 89 I HN 0.001 8.157 8.210 -0.090 0.000 0.409 90 N N -0.703 117.979 118.700 -0.029 0.000 2.244 90 N HA -0.201 nan 4.740 nan 0.000 0.183 90 N C 2.598 178.081 175.510 -0.044 0.000 1.016 90 N CA 3.358 56.404 53.050 -0.007 0.000 0.866 90 N CB -0.321 38.166 38.487 -0.001 0.000 0.980 90 N HN 0.366 8.725 8.380 -0.034 0.000 0.430 91 G N 0.703 109.404 108.800 -0.165 0.000 2.421 91 G HA2 -0.274 nan 3.960 nan 0.000 0.216 91 G HA3 -0.274 nan 3.960 nan 0.000 0.216 91 G C 1.356 176.203 174.900 -0.087 0.000 1.171 91 G CA 2.236 47.223 45.100 -0.189 0.000 0.775 91 G HN 0.120 8.210 8.290 -0.217 0.070 0.543 92 Y N 1.418 121.728 120.300 0.018 0.000 2.181 92 Y HA -0.302 nan 4.550 nan 0.000 0.288 92 Y C 2.521 178.467 175.900 0.078 0.000 1.146 92 Y CA 1.964 60.094 58.100 0.050 0.000 1.164 92 Y CB -0.672 37.822 38.460 0.058 0.000 0.982 92 Y HN -0.071 7.910 8.280 -0.499 0.000 0.515 93 I N -0.852 119.856 120.570 0.229 0.000 2.127 93 I HA -0.645 nan 4.170 nan 0.000 0.241 93 I C 2.100 178.287 176.117 0.117 0.000 1.075 93 I CA 4.188 65.588 61.300 0.165 0.000 1.334 93 I CB -0.347 37.726 38.000 0.122 0.000 1.040 93 I HN 0.214 8.551 8.210 0.212 0.000 0.405 94 Q N -1.478 118.371 119.800 0.081 0.000 2.124 94 Q HA -0.315 nan 4.340 nan 0.000 0.202 94 Q C 2.834 178.876 176.000 0.071 0.000 0.977 94 Q CA 2.514 58.353 55.803 0.060 0.000 0.850 94 Q CB -0.883 27.875 28.738 0.033 0.000 0.901 94 Q HN -0.293 8.016 8.270 0.065 0.000 0.429 95 K N 0.279 120.734 120.400 0.092 0.000 2.097 95 K HA -0.228 nan 4.320 nan 0.000 0.205 95 K C 2.952 179.619 176.600 0.112 0.000 1.050 95 K CA 3.194 59.542 56.287 0.101 0.000 0.938 95 K CB -0.066 32.511 32.500 0.129 0.000 0.718 95 K HN -0.330 7.976 8.250 0.094 0.000 0.442 96 I N -0.060 120.594 120.570 0.141 0.000 2.252 96 I HA -0.366 nan 4.170 nan 0.000 0.245 96 I C 1.365 177.541 176.117 0.098 0.000 1.102 96 I CA 3.048 64.432 61.300 0.140 0.000 1.385 96 I CB -0.070 38.048 38.000 0.196 0.000 1.064 96 I HN 0.028 8.338 8.210 0.165 0.000 0.414 97 K N -2.316 118.135 120.400 0.085 0.000 2.097 97 K HA -0.191 nan 4.320 nan 0.000 0.205 97 K C 1.616 178.245 176.600 0.049 0.000 1.050 97 K CA 2.186 58.508 56.287 0.059 0.000 0.938 97 K CB 0.331 32.862 32.500 0.051 0.000 0.718 97 K HN -0.133 8.175 8.250 0.097 0.000 0.442 98 S N -2.690 113.041 115.700 0.052 0.000 2.423 98 S HA -0.152 nan 4.470 nan 0.000 0.231 98 S C 1.488 176.113 174.600 0.042 0.000 1.014 98 S CA 1.351 59.576 58.200 0.042 0.000 0.965 98 S CB 1.255 64.480 63.200 0.041 0.000 0.785 98 S HN -0.247 8.098 8.310 0.060 0.000 0.495 99 G N 1.140 109.972 108.800 0.052 0.000 2.195 99 G HA2 -0.357 nan 3.960 nan 0.000 0.224 99 G HA3 -0.357 nan 3.960 nan 0.000 0.224 99 G C 0.293 175.225 174.900 0.054 0.000 0.990 99 G CA -0.107 45.024 45.100 0.051 0.000 0.639 99 G HN -0.501 7.801 8.290 0.063 0.026 0.514 100 E N 1.182 121.417 120.200 0.058 0.000 2.097 100 E HA -0.264 nan 4.350 nan 0.000 0.196 100 E C 0.073 176.715 176.600 0.071 0.000 1.000 100 E CA 2.130 58.566 56.400 0.059 0.000 0.804 100 E CB 0.523 30.260 29.700 0.061 0.000 0.740 100 E HN -0.137 8.185 8.360 0.058 0.073 0.454 101 E N -2.800 117.452 120.200 0.088 0.000 2.299 101 E HA 0.132 nan 4.350 nan 0.000 0.265 101 E C -1.671 174.982 176.600 0.088 0.000 0.911 101 E CA -1.401 55.055 56.400 0.092 0.000 0.789 101 E CB 1.727 31.504 29.700 0.128 0.000 1.246 101 E HN -0.615 7.801 8.360 0.093 0.000 0.427 102 D N 0.983 121.423 120.400 0.067 0.000 2.198 102 D HA 0.089 nan 4.640 nan 0.000 0.245 102 D C 0.484 176.828 176.300 0.073 0.000 1.079 102 D CA -1.393 52.654 54.000 0.077 0.000 0.854 102 D CB 1.697 42.524 40.800 0.046 0.000 1.148 102 D HN 0.136 8.535 8.370 0.050 0.000 0.456 103 F N 5.930 125.883 119.950 0.005 0.000 2.043 103 F HA -0.455 nan 4.527 nan 0.000 0.297 103 F C 1.030 176.810 175.800 -0.032 0.000 1.121 103 F CA 4.019 62.016 58.000 -0.006 0.000 1.199 103 F CB 0.602 39.608 39.000 0.011 0.000 0.968 103 F HN 0.517 8.985 8.300 0.279 0.000 0.478 104 E N -1.892 118.329 120.200 0.036 0.000 2.160 104 E HA -0.450 nan 4.350 nan 0.000 0.195 104 E C 2.770 179.263 176.600 -0.179 0.000 0.991 104 E CA 3.053 59.405 56.400 -0.080 0.000 0.810 104 E CB -0.577 29.163 29.700 0.066 0.000 0.742 104 E HN -0.032 8.562 8.360 0.298 -0.056 0.466 105 S N 1.239 116.856 115.700 -0.139 0.000 2.355 105 S HA -0.270 nan 4.470 nan 0.000 0.222 105 S C 2.155 176.596 174.600 -0.265 0.000 1.031 105 S CA 3.283 61.386 58.200 -0.163 0.000 0.993 105 S CB 0.025 63.165 63.200 -0.099 0.000 0.859 105 S HN -0.615 7.907 8.310 -0.069 -0.253 0.453 106 L N 0.772 121.831 121.223 -0.274 0.000 2.046 106 L HA -0.384 nan 4.340 nan 0.000 0.208 106 L C 1.628 178.218 176.870 -0.466 0.000 1.077 106 L CA 3.057 57.692 54.840 -0.342 0.000 0.747 106 L CB -0.527 41.328 42.059 -0.341 0.000 0.896 106 L HN 0.059 8.161 8.230 -0.213 0.000 0.432 107 A N -1.055 121.450 122.820 -0.526 0.000 1.851 107 A HA -0.398 nan 4.320 nan 0.000 0.216 107 A C 2.192 179.596 177.584 -0.299 0.000 1.195 107 A CA 3.548 55.300 52.037 -0.476 0.000 0.622 107 A CB -0.883 17.795 19.000 -0.536 0.000 0.831 107 A HN 0.468 8.267 8.150 -0.580 0.003 0.444 108 S N -1.839 113.695 115.700 -0.276 0.000 2.419 108 S HA -0.346 nan 4.470 nan 0.000 0.235 108 S C 1.898 176.374 174.600 -0.208 0.000 1.019 108 S CA 3.156 61.219 58.200 -0.229 0.000 0.982 108 S CB -0.463 62.612 63.200 -0.207 0.000 0.789 108 S HN -0.076 8.064 8.310 -0.284 0.000 0.490 109 Q N -0.509 119.072 119.800 -0.365 0.000 2.061 109 Q HA -0.047 nan 4.340 nan 0.000 0.195 109 Q C 1.988 177.647 176.000 -0.568 0.000 0.967 109 Q CA 2.664 58.110 55.803 -0.594 0.000 0.829 109 Q CB 0.960 28.952 28.738 -1.242 0.000 0.900 109 Q HN -0.611 7.377 8.270 -0.434 0.022 0.450 110 F N -5.121 114.809 119.950 -0.033 0.000 2.706 110 F HA 0.226 nan 4.527 nan 0.000 0.308 110 F C -0.246 175.502 175.800 -0.087 0.000 1.095 110 F CA -1.687 56.267 58.000 -0.077 0.000 1.244 110 F CB 0.921 39.840 39.000 -0.135 0.000 1.063 110 F HN -0.091 7.767 8.300 -0.737 0.000 0.582 111 S N 1.702 117.435 115.700 0.056 0.000 2.488 111 S HA -0.192 nan 4.470 nan 0.000 0.278 111 S C 0.784 175.465 174.600 0.134 0.000 1.259 111 S CA 0.765 58.973 58.200 0.014 0.000 1.061 111 S CB 0.563 63.701 63.200 -0.104 0.000 0.910 111 S HN -0.534 7.774 8.310 -0.003 0.000 0.491 112 D N 7.584 127.982 120.400 -0.004 0.000 2.378 112 D HA -0.068 nan 4.640 nan 0.000 0.227 112 D C -0.719 175.642 176.300 0.102 0.000 1.012 112 D CA 1.547 55.519 54.000 -0.048 0.000 0.905 112 D CB -0.311 40.422 40.800 -0.111 0.000 0.895 112 D HN 0.144 8.486 8.370 -0.046 0.000 0.532 113 C N 0.649 120.044 119.300 0.159 0.000 2.330 113 C HA 0.306 nan 4.460 nan 0.000 0.344 113 C C 1.367 176.502 174.990 0.241 0.000 1.273 113 C CA -1.940 57.188 59.018 0.183 0.000 1.879 113 C CB 1.354 29.184 27.740 0.150 0.000 2.376 113 C HN -0.641 7.544 8.230 0.073 0.088 0.534 114 S N 7.520 123.332 115.700 0.186 0.000 2.440 114 S HA -0.369 nan 4.470 nan 0.000 0.240 114 S C 1.194 175.715 174.600 -0.132 0.000 1.014 114 S CA 3.026 61.213 58.200 -0.022 0.000 0.980 114 S CB -0.481 62.714 63.200 -0.010 0.000 0.775 114 S HN 0.710 9.121 8.310 0.169 0.000 0.499 115 S N 2.411 118.106 115.700 -0.009 0.000 2.537 115 S HA -0.257 nan 4.470 nan 0.000 0.240 115 S C 1.381 175.926 174.600 -0.092 0.000 0.981 115 S CA 2.045 60.241 58.200 -0.007 0.000 0.948 115 S CB -0.770 62.519 63.200 0.149 0.000 0.759 115 S HN -0.582 7.739 8.310 0.071 0.031 0.531 116 A N 2.275 124.992 122.820 -0.173 0.000 1.917 116 A HA -0.335 nan 4.320 nan 0.000 0.219 116 A C 1.850 179.236 177.584 -0.331 0.000 1.182 116 A CA 2.934 54.828 52.037 -0.238 0.000 0.633 116 A CB -0.624 18.227 19.000 -0.248 0.000 0.819 116 A HN 0.222 8.099 8.150 -0.139 0.189 0.448 117 K N -0.763 119.374 120.400 -0.437 0.000 2.103 117 K HA -0.284 nan 4.320 nan 0.000 0.207 117 K C 0.968 177.446 176.600 -0.203 0.000 1.048 117 K CA 2.160 58.237 56.287 -0.350 0.000 0.930 117 K CB -0.856 31.439 32.500 -0.341 0.000 0.716 117 K HN -0.485 7.437 8.250 -0.545 0.000 0.444 118 A N -1.994 120.738 122.820 -0.146 0.000 2.579 118 A HA 0.197 nan 4.320 nan 0.000 0.273 118 A C -1.165 176.388 177.584 -0.053 0.000 1.363 118 A CA -1.194 50.796 52.037 -0.077 0.000 0.953 118 A CB -0.463 18.513 19.000 -0.039 0.000 1.034 118 A HN -0.067 7.917 8.150 -0.156 0.072 0.536 119 R N -4.307 116.138 120.500 -0.092 0.000 3.516 119 R HA -0.525 nan 4.340 nan 0.000 0.271 119 R C -0.162 176.115 176.300 -0.039 0.000 1.098 119 R CA 0.739 56.789 56.100 -0.083 0.000 0.732 119 R CB -2.979 27.293 30.300 -0.047 0.000 1.152 119 R HN -0.065 8.008 8.270 -0.135 0.116 0.455 120 G N -5.329 103.450 108.800 -0.036 0.000 2.225 120 G HA2 -0.506 nan 3.960 nan 0.000 0.254 120 G HA3 -0.506 nan 3.960 nan 0.000 0.254 120 G C -0.685 174.342 174.900 0.212 0.000 0.988 120 G CA -0.225 44.909 45.100 0.057 0.000 0.625 120 G HN 0.277 8.414 8.290 -0.069 0.111 0.527 121 D N 1.658 122.145 120.400 0.146 0.000 2.434 121 D HA -0.069 nan 4.640 nan 0.000 0.252 121 D C 0.152 176.544 176.300 0.153 0.000 1.185 121 D CA 0.893 54.988 54.000 0.159 0.000 0.886 121 D CB 0.150 41.007 40.800 0.094 0.000 1.148 121 D HN -0.426 7.818 8.370 0.083 0.176 0.483 122 L N 4.126 125.463 121.223 0.191 0.000 2.477 122 L HA 0.022 nan 4.340 nan 0.000 0.220 122 L C 0.595 177.541 176.870 0.127 0.000 1.106 122 L CA 0.448 55.357 54.840 0.114 0.000 0.851 122 L CB 0.684 42.757 42.059 0.023 0.000 0.994 122 L HN 0.283 8.662 8.230 0.248 0.000 0.462 123 G N -1.976 106.920 108.800 0.161 0.000 2.660 123 G HA2 -0.321 nan 3.960 nan 0.000 0.215 123 G HA3 -0.321 nan 3.960 nan 0.000 0.215 123 G C -2.204 172.823 174.900 0.210 0.000 1.345 123 G CA -0.663 44.520 45.100 0.137 0.000 0.877 123 G HN -0.761 7.811 8.290 0.171 -0.179 0.549 124 A N 0.929 123.833 122.820 0.140 0.000 2.322 124 A HA 0.781 nan 4.320 nan 0.000 0.269 124 A C -0.827 176.911 177.584 0.256 0.000 1.094 124 A CA -0.531 51.557 52.037 0.084 0.000 0.807 124 A CB 1.086 20.092 19.000 0.010 0.000 1.047 124 A HN 0.102 8.313 8.150 0.102 0.000 0.487 125 F N -3.240 116.738 119.950 0.047 0.000 2.635 125 F HA 0.396 nan 4.527 nan 0.000 0.314 125 F C -2.213 173.736 175.800 0.248 0.000 1.119 125 F CA -1.175 56.889 58.000 0.108 0.000 1.000 125 F CB 2.228 41.289 39.000 0.102 0.000 1.278 125 F HN 0.434 8.485 8.300 -0.416 0.000 0.446 126 S N 0.241 116.165 115.700 0.373 0.000 2.713 126 S HA 0.350 nan 4.470 nan 0.000 0.277 126 S C -0.060 174.710 174.600 0.284 0.000 1.168 126 S CA -1.399 56.997 58.200 0.327 0.000 0.994 126 S CB 2.088 65.379 63.200 0.153 0.000 1.054 126 S HN 0.026 8.530 8.310 0.322 0.000 0.555 127 R N 0.454 120.934 120.500 -0.034 0.000 2.801 127 R HA -0.300 nan 4.340 nan 0.000 0.273 127 R C 1.154 177.466 176.300 0.020 0.000 1.080 127 R CA 1.433 57.467 56.100 -0.110 0.000 1.197 127 R CB 0.408 30.517 30.300 -0.319 0.000 1.109 127 R HN 0.405 8.580 8.270 -0.159 0.000 0.535 128 G N 0.147 108.960 108.800 0.022 0.000 2.179 128 G HA2 -0.354 nan 3.960 nan 0.000 0.257 128 G HA3 -0.354 nan 3.960 nan 0.000 0.257 128 G C -0.074 174.853 174.900 0.044 0.000 1.010 128 G CA 0.966 46.082 45.100 0.026 0.000 0.736 128 G HN 0.270 8.758 8.290 -0.003 -0.200 0.513 129 Q N -1.778 118.066 119.800 0.074 0.000 2.644 129 Q HA 0.152 nan 4.340 nan 0.000 0.220 129 Q C 0.452 176.437 176.000 -0.025 0.000 0.866 129 Q CA 0.393 56.220 55.803 0.041 0.000 0.915 129 Q CB 1.174 29.969 28.738 0.096 0.000 1.191 129 Q HN -0.069 8.234 8.270 0.117 0.037 0.641 130 M N 0.000 119.576 119.600 -0.041 0.000 2.283 130 M HA 0.134 nan 4.480 nan 0.000 0.314 130 M C -0.413 175.868 176.300 -0.032 0.000 1.153 130 M CA -1.142 54.067 55.300 -0.151 0.000 1.084 130 M CB 0.385 32.805 32.600 -0.301 0.000 1.468 130 M HN -0.003 8.322 8.290 0.059 0.000 0.474 131 Q N 0.985 120.752 119.800 -0.054 0.000 2.286 131 Q HA -0.122 nan 4.340 nan 0.000 0.290 131 Q C 1.067 177.125 176.000 0.097 0.000 1.049 131 Q CA 0.450 56.269 55.803 0.027 0.000 0.923 131 Q CB 0.551 29.310 28.738 0.035 0.000 1.183 131 Q HN 0.140 8.319 8.270 -0.152 0.000 0.383 132 K N 7.261 127.712 120.400 0.085 0.000 2.144 132 K HA -0.341 nan 4.320 nan 0.000 0.209 132 K C -0.552 176.117 176.600 0.114 0.000 1.047 132 K CA 4.478 60.822 56.287 0.096 0.000 0.927 132 K CB -1.718 30.820 32.500 0.064 0.000 0.716 132 K HN 0.679 8.966 8.250 0.061 0.000 0.454 133 P HA -0.218 nan 4.420 nan 0.000 0.216 133 P C 1.262 178.608 177.300 0.076 0.000 1.153 133 P CA 2.902 66.065 63.100 0.105 0.000 0.848 133 P CB -0.303 31.478 31.700 0.134 0.000 0.787 134 F N -1.349 118.569 119.950 -0.054 0.000 2.075 134 F HA -0.355 nan 4.527 nan 0.000 0.297 134 F C 1.752 177.583 175.800 0.051 0.000 1.113 134 F CA 3.316 61.245 58.000 -0.118 0.000 1.218 134 F CB 0.253 39.085 39.000 -0.280 0.000 0.984 134 F HN -0.597 7.815 8.300 0.214 0.017 0.472 135 E N -0.205 120.226 120.200 0.384 0.000 2.049 135 E HA -0.531 nan 4.350 nan 0.000 0.198 135 E C 2.034 178.844 176.600 0.349 0.000 1.007 135 E CA 3.717 60.391 56.400 0.455 0.000 0.809 135 E CB -0.199 29.686 29.700 0.308 0.000 0.749 135 E HN -0.103 8.475 8.360 0.362 0.000 0.450 136 D N -0.858 119.652 120.400 0.184 0.000 2.104 136 D HA -0.310 nan 4.640 nan 0.000 0.194 136 D C 2.435 178.798 176.300 0.104 0.000 0.994 136 D CA 3.027 57.106 54.000 0.131 0.000 0.830 136 D CB -0.536 40.309 40.800 0.075 0.000 0.959 136 D HN -0.122 8.340 8.370 0.155 0.000 0.452 137 A N -1.057 121.776 122.820 0.022 0.000 1.908 137 A HA -0.282 nan 4.320 nan 0.000 0.218 137 A C 1.746 179.287 177.584 -0.073 0.000 1.181 137 A CA 2.782 54.788 52.037 -0.052 0.000 0.627 137 A CB -0.400 18.510 19.000 -0.149 0.000 0.818 137 A HN -0.370 7.785 8.150 0.008 0.000 0.445 138 S N -0.936 114.714 115.700 -0.083 0.000 2.348 138 S HA -0.260 nan 4.470 nan 0.000 0.221 138 S C 2.490 176.995 174.600 -0.160 0.000 1.033 138 S CA 3.801 61.938 58.200 -0.105 0.000 1.010 138 S CB 0.182 63.421 63.200 0.066 0.000 0.891 138 S HN -0.430 7.822 8.310 -0.098 0.000 0.442 139 F N 0.430 120.362 119.950 -0.031 0.000 2.365 139 F HA -0.266 nan 4.527 nan 0.000 0.300 139 F C 0.197 175.971 175.800 -0.044 0.000 1.090 139 F CA 2.683 60.654 58.000 -0.048 0.000 1.408 139 F CB -0.047 38.940 39.000 -0.022 0.000 1.060 139 F HN -0.339 8.201 8.300 0.400 0.000 0.534 140 A N -3.551 119.327 122.820 0.098 0.000 2.167 140 A HA -0.111 nan 4.320 nan 0.000 0.214 140 A C -0.187 177.391 177.584 -0.010 0.000 1.151 140 A CA 0.357 52.418 52.037 0.041 0.000 0.735 140 A CB 0.134 19.151 19.000 0.028 0.000 0.802 140 A HN -0.618 7.554 8.150 0.104 0.040 0.467 141 L N -1.384 119.808 121.223 -0.051 0.000 2.350 141 L HA 0.053 nan 4.340 nan 0.000 0.275 141 L C -0.479 176.342 176.870 -0.082 0.000 1.099 141 L CA -0.814 53.980 54.840 -0.076 0.000 0.808 141 L CB 0.691 42.683 42.059 -0.112 0.000 1.149 141 L HN -0.841 7.169 8.230 -0.066 0.181 0.442 142 R N 2.108 122.567 120.500 -0.067 0.000 2.637 142 R HA 0.062 nan 4.340 nan 0.000 0.269 142 R C -0.025 176.226 176.300 -0.083 0.000 1.089 142 R CA -0.251 55.810 56.100 -0.064 0.000 1.177 142 R CB 0.475 30.747 30.300 -0.047 0.000 1.091 142 R HN 0.128 8.662 8.270 -0.062 -0.301 0.540 143 T N 2.184 116.690 114.554 -0.079 0.000 2.934 143 T HA -0.274 nan 4.350 nan 0.000 0.306 143 T C 1.072 175.727 174.700 -0.074 0.000 1.042 143 T CA 2.542 64.591 62.100 -0.084 0.000 1.145 143 T CB -0.252 68.574 68.868 -0.071 0.000 0.982 143 T HN 0.005 8.205 8.240 -0.067 0.000 0.544 144 G N 7.720 116.471 108.800 -0.083 0.000 2.205 144 G HA2 -0.519 nan 3.960 nan 0.000 0.261 144 G HA3 -0.519 nan 3.960 nan 0.000 0.261 144 G C -1.221 173.623 174.900 -0.093 0.000 0.980 144 G CA -0.092 44.961 45.100 -0.079 0.000 0.632 144 G HN 0.776 8.906 8.290 -0.093 0.104 0.533 145 E N 1.299 121.441 120.200 -0.098 0.000 2.283 145 E HA 0.117 nan 4.350 nan 0.000 0.278 145 E C -1.623 174.897 176.600 -0.133 0.000 1.027 145 E CA -1.098 55.245 56.400 -0.095 0.000 0.843 145 E CB 1.560 31.216 29.700 -0.073 0.000 1.062 145 E HN -0.306 7.929 8.360 -0.098 0.066 0.401 146 M N 4.898 124.423 119.600 -0.125 0.000 2.300 146 M HA 0.262 nan 4.480 nan 0.000 0.348 146 M C -0.914 175.336 176.300 -0.082 0.000 1.151 146 M CA -1.199 54.010 55.300 -0.152 0.000 1.046 146 M CB 2.474 34.992 32.600 -0.138 0.000 1.647 146 M HN 0.236 8.469 8.290 -0.095 0.000 0.451 147 S N 5.739 121.394 115.700 -0.075 0.000 2.655 147 S HA 0.199 nan 4.470 nan 0.000 0.265 147 S C -0.143 174.465 174.600 0.014 0.000 1.240 147 S CA -0.297 57.883 58.200 -0.034 0.000 0.986 147 S CB 1.135 64.304 63.200 -0.053 0.000 0.985 147 S HN 0.248 8.495 8.310 -0.105 0.000 0.562 148 G N -1.419 107.400 108.800 0.032 0.000 2.641 148 G HA2 0.238 nan 3.960 nan 0.000 0.239 148 G HA3 0.238 nan 3.960 nan 0.000 0.239 148 G C -2.750 172.196 174.900 0.076 0.000 1.402 148 G CA -1.621 43.515 45.100 0.061 0.000 1.046 148 G HN 0.001 8.305 8.290 0.023 0.000 0.565 149 P HA -0.065 nan 4.420 nan 0.000 0.264 149 P C -1.515 175.834 177.300 0.082 0.000 1.193 149 P CA 0.357 63.496 63.100 0.065 0.000 0.763 149 P CB 0.164 31.933 31.700 0.115 0.000 0.810 150 V N 5.154 125.073 119.914 0.009 0.000 2.444 150 V HA 0.295 nan 4.120 nan 0.000 0.294 150 V C -1.114 175.018 176.094 0.062 0.000 1.022 150 V CA -0.555 61.796 62.300 0.084 0.000 0.850 150 V CB 2.760 34.579 31.823 -0.005 0.000 0.992 150 V HN 0.642 8.728 8.190 -0.007 0.100 0.426 151 F N 7.231 127.294 119.950 0.189 0.000 2.408 151 F HA 0.620 nan 4.527 nan 0.000 0.344 151 F C -0.111 175.821 175.800 0.220 0.000 1.112 151 F CA -0.583 57.559 58.000 0.237 0.000 1.096 151 F CB 1.417 40.519 39.000 0.171 0.000 1.129 151 F HN 0.117 8.749 8.300 0.554 0.000 0.486 152 T N 0.217 115.030 114.554 0.432 0.000 2.841 152 T HA 0.483 nan 4.350 nan 0.000 0.296 152 T C 0.615 175.481 174.700 0.277 0.000 1.166 152 T CA -1.637 60.652 62.100 0.316 0.000 1.007 152 T CB 3.466 72.514 68.868 0.300 0.000 1.253 152 T HN 0.559 9.068 8.240 0.447 0.000 0.511 153 D N 1.601 122.115 120.400 0.190 0.000 2.221 153 D HA -0.180 nan 4.640 nan 0.000 0.204 153 D C 1.815 178.173 176.300 0.096 0.000 0.982 153 D CA 3.462 57.548 54.000 0.143 0.000 0.857 153 D CB -0.430 40.429 40.800 0.098 0.000 0.934 153 D HN 0.083 8.700 8.370 0.162 -0.150 0.475 154 S N -1.521 114.243 115.700 0.107 0.000 2.423 154 S HA -0.192 nan 4.470 nan 0.000 0.231 154 S C 0.439 174.984 174.600 -0.092 0.000 1.014 154 S CA 2.395 60.613 58.200 0.030 0.000 0.965 154 S CB 0.888 64.138 63.200 0.085 0.000 0.785 154 S HN -0.420 8.118 8.310 0.156 -0.135 0.495 155 G N -1.850 106.921 108.800 -0.049 0.000 2.334 155 G HA2 -0.030 nan 3.960 nan 0.000 0.249 155 G HA3 -0.030 nan 3.960 nan 0.000 0.249 155 G C -3.095 171.753 174.900 -0.087 0.000 1.327 155 G CA -0.193 44.773 45.100 -0.223 0.000 0.979 155 G HN -0.534 7.664 8.290 0.122 0.166 0.471 156 I N 1.393 121.841 120.570 -0.204 0.000 2.412 156 I HA 0.576 nan 4.170 nan 0.000 0.296 156 I C -0.935 175.057 176.117 -0.208 0.000 0.987 156 I CA -0.725 60.397 61.300 -0.297 0.000 1.180 156 I CB 1.714 39.489 38.000 -0.374 0.000 1.340 156 I HN 0.160 8.250 8.210 -0.199 0.000 0.455 157 H N 5.318 124.357 119.070 -0.051 0.000 2.621 157 H HA 0.835 nan 4.556 nan 0.000 0.360 157 H C -1.186 174.199 175.328 0.095 0.000 1.163 157 H CA -2.169 53.954 56.048 0.124 0.000 1.194 157 H CB 3.775 33.711 29.762 0.291 0.000 1.649 157 H HN 0.783 9.003 8.280 0.074 0.105 0.532 158 I N 1.388 122.159 120.570 0.334 0.000 2.439 158 I HA 0.418 nan 4.170 nan 0.000 0.285 158 I C -1.654 174.686 176.117 0.372 0.000 1.021 158 I CA -0.756 60.723 61.300 0.300 0.000 1.091 158 I CB 2.203 40.436 38.000 0.388 0.000 1.242 158 I HN 0.384 8.812 8.210 0.364 0.000 0.439 159 I N 6.698 127.358 120.570 0.151 0.000 2.441 159 I HA 0.671 nan 4.170 nan 0.000 0.295 159 I C -1.961 174.058 176.117 -0.164 0.000 0.994 159 I CA -1.413 59.925 61.300 0.063 0.000 1.144 159 I CB 2.588 40.486 38.000 -0.171 0.000 1.314 159 I HN 0.678 8.929 8.210 0.068 0.000 0.445 160 L N 6.583 127.660 121.223 -0.243 0.000 2.342 160 L HA 0.616 nan 4.340 nan 0.000 0.276 160 L C -2.512 174.248 176.870 -0.184 0.000 0.997 160 L CA -1.365 53.224 54.840 -0.418 0.000 0.838 160 L CB 3.125 44.626 42.059 -0.929 0.000 1.224 160 L HN 0.854 9.076 8.230 -0.013 0.000 0.416 161 R N 6.890 127.292 120.500 -0.162 0.000 2.316 161 R HA 0.251 nan 4.340 nan 0.000 0.314 161 R C 0.149 176.380 176.300 -0.115 0.000 1.069 161 R CA 0.498 56.518 56.100 -0.133 0.000 0.959 161 R CB 1.301 31.503 30.300 -0.164 0.000 0.987 161 R HN 0.165 8.328 8.270 -0.179 0.000 0.446 162 T N 4.979 119.482 114.554 -0.085 0.000 3.033 162 T HA 0.189 nan 4.350 nan 0.000 0.248 162 T C 0.502 175.157 174.700 -0.074 0.000 1.040 162 T CA 0.436 62.499 62.100 -0.063 0.000 1.133 162 T CB 0.728 69.583 68.868 -0.022 0.000 0.895 162 T HN 0.699 8.897 8.240 -0.070 0.000 0.465 163 E N 0.000 120.140 120.200 -0.100 0.000 2.725 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 163 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 163 E HN 0.000 8.294 8.360 -0.110 0.000 0.440