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 2kl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGMSEKRGE IMILIQNAEF ELVHNFKDGF NEEAFKARYS DILNKYDYIV DATA SEQUENCE GDWGYGQLRL KGFFDDQNQK ATFETKISTL DEYIYEYcNF GcAYFVLKRI DATA SEQUENCE RKLEHHHHHH 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 1 M HA 0.000 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 I N -0.904 119.680 120.570 0.022 0.000 2.618 2 I HA 0.058 4.239 4.170 0.019 0.000 0.284 2 I C 0.359 176.496 176.117 0.033 0.000 1.146 2 I CA 0.797 62.112 61.300 0.026 0.000 1.425 2 I CB -0.190 37.827 38.000 0.030 0.000 1.383 2 I HN -0.408 7.816 8.210 0.023 0.000 0.562 3 G N 5.749 114.566 108.800 0.028 0.000 2.289 3 G HA2 -0.229 4.017 3.960 0.024 0.000 0.280 3 G HA3 -0.229 3.752 3.960 0.036 0.000 0.280 3 G C 0.365 175.277 174.900 0.020 0.000 1.089 3 G CA -0.287 44.830 45.100 0.028 0.000 0.939 3 G HN 0.331 8.635 8.290 0.023 0.000 0.499 4 M N -1.678 117.931 119.600 0.014 0.000 3.302 4 M HA -0.376 4.178 4.480 0.012 -0.067 0.304 4 M C -0.647 175.658 176.300 0.009 0.000 1.790 4 M CA 0.997 56.304 55.300 0.011 0.000 1.606 4 M CB -1.935 30.670 32.600 0.007 0.000 1.743 4 M HN -0.153 8.145 8.290 0.013 0.000 0.485 5 S N -2.136 113.570 115.700 0.011 0.000 3.473 5 S HA -0.412 4.063 4.470 0.009 0.000 0.339 5 S C -0.660 173.944 174.600 0.006 0.000 1.148 5 S CA 1.321 59.525 58.200 0.008 0.000 0.969 5 S CB -1.871 61.332 63.200 0.006 0.000 0.936 5 S HN 0.306 8.607 8.310 0.014 0.017 0.530 6 E N -0.047 120.157 120.200 0.008 0.000 2.220 6 E HA -0.190 4.162 4.350 0.003 0.000 0.272 6 E C -0.112 176.490 176.600 0.004 0.000 1.099 6 E CA 1.214 57.617 56.400 0.005 0.000 0.907 6 E CB -0.112 29.593 29.700 0.008 0.000 1.022 6 E HN -0.644 7.701 8.360 0.011 0.022 0.428 7 K N 4.253 124.653 120.400 0.001 0.000 2.478 7 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 7 K C -0.157 176.442 176.600 -0.002 0.000 1.033 7 K CA -0.716 55.571 56.287 -0.001 0.000 1.091 7 K CB 0.235 32.734 32.500 -0.002 0.000 0.844 7 K HN 0.092 8.342 8.250 0.000 0.000 0.507 8 R N 1.092 121.591 120.500 -0.002 0.000 2.460 8 R HA 0.187 4.524 4.340 -0.005 0.000 0.303 8 R C -0.587 175.711 176.300 -0.003 0.000 0.968 8 R CA -0.222 55.875 56.100 -0.004 0.000 0.889 8 R CB 0.535 30.832 30.300 -0.005 0.000 1.123 8 R HN -0.503 7.683 8.270 -0.000 0.083 0.455 9 G N 3.660 112.457 108.800 -0.005 0.000 2.663 9 G HA2 0.338 4.295 3.960 -0.005 0.000 0.299 9 G HA3 0.338 4.296 3.960 -0.004 0.000 0.299 9 G C -2.127 172.766 174.900 -0.012 0.000 1.372 9 G CA 0.391 45.488 45.100 -0.006 0.000 0.781 9 G HN -0.229 8.057 8.290 -0.007 0.000 0.491 10 E N -0.801 119.388 120.200 -0.018 0.000 3.109 10 E HA 0.047 4.381 4.350 -0.025 0.000 0.280 10 E C -0.926 175.648 176.600 -0.044 0.000 1.141 10 E CA 0.559 56.941 56.400 -0.031 0.000 1.937 10 E CB 1.348 31.026 29.700 -0.037 0.000 2.201 10 E HN 0.129 8.480 8.360 -0.016 0.000 1.007 11 I N 3.263 123.790 120.570 -0.071 0.000 2.719 11 I HA 0.280 4.420 4.170 -0.050 0.000 0.275 11 I C -1.434 174.630 176.117 -0.089 0.000 1.228 11 I CA -0.825 60.417 61.300 -0.096 0.000 1.035 11 I CB 0.390 38.267 38.000 -0.205 0.000 1.286 11 I HN 0.066 8.232 8.210 -0.073 0.000 0.531 12 M N 5.415 125.002 119.600 -0.023 0.000 2.108 12 M HA 0.491 5.129 4.480 0.006 -0.154 0.354 12 M C -1.235 175.098 176.300 0.054 0.000 1.229 12 M CA -2.025 53.283 55.300 0.013 0.000 1.081 12 M CB 0.072 32.686 32.600 0.023 0.000 1.606 12 M HN -0.070 8.214 8.290 -0.009 0.000 0.467 13 I N 5.431 126.058 120.570 0.095 0.000 2.330 13 I HA 0.175 4.420 4.170 0.125 0.000 0.286 13 I C -1.743 174.517 176.117 0.238 0.000 1.025 13 I CA -2.048 59.339 61.300 0.145 0.000 1.197 13 I CB -0.727 37.326 38.000 0.089 0.000 1.358 13 I HN 0.588 8.738 8.210 0.106 0.124 0.467 14 L N 8.717 130.037 121.223 0.162 0.000 2.265 14 L HA 0.671 5.353 4.340 0.170 -0.240 0.289 14 L C -0.325 176.602 176.870 0.096 0.000 1.033 14 L CA -0.685 54.234 54.840 0.131 0.000 0.814 14 L CB 0.910 43.012 42.059 0.070 0.000 1.203 14 L HN 0.333 8.638 8.230 0.126 0.000 0.423 15 I N 3.316 123.955 120.570 0.116 0.000 2.722 15 I HA 0.375 4.545 4.170 0.000 0.000 0.295 15 I C -0.956 175.175 176.117 0.023 0.000 1.161 15 I CA -1.179 60.131 61.300 0.015 0.000 1.032 15 I CB 3.451 41.391 38.000 -0.100 0.000 1.244 15 I HN 0.560 8.902 8.210 0.220 0.000 0.421 16 Q N 6.540 126.356 119.800 0.028 0.000 2.461 16 Q HA -0.277 4.098 4.340 0.059 0.000 0.273 16 Q C -1.297 174.735 176.000 0.053 0.000 1.163 16 Q CA 1.596 57.448 55.803 0.082 0.000 0.929 16 Q CB -2.235 26.638 28.738 0.225 0.000 1.334 16 Q HN 0.758 9.033 8.270 0.009 0.000 0.499 17 N N -8.361 110.328 118.700 -0.019 0.000 2.741 17 N HA -0.465 4.210 4.740 -0.109 0.000 0.250 17 N C -1.785 173.710 175.510 -0.025 0.000 1.115 17 N CA 1.253 54.276 53.050 -0.046 0.000 0.724 17 N CB -1.319 37.152 38.487 -0.027 0.000 1.090 17 N HN 0.167 8.491 8.380 -0.053 0.024 0.558 18 A N -2.953 119.861 122.820 -0.011 0.000 2.331 18 A HA 0.288 4.517 4.320 -0.151 0.000 0.320 18 A C -2.375 175.072 177.584 -0.228 0.000 1.138 18 A CA -1.300 50.660 52.037 -0.129 0.000 0.790 18 A CB 2.706 21.666 19.000 -0.067 0.000 1.206 18 A HN -0.181 7.812 8.150 0.031 0.175 0.470 19 E N 3.894 123.890 120.200 -0.340 0.000 2.167 19 E HA 0.246 4.556 4.350 -0.066 0.000 0.284 19 E C -1.775 174.559 176.600 -0.444 0.000 1.016 19 E CA -1.341 54.919 56.400 -0.232 0.000 0.817 19 E CB 1.682 31.308 29.700 -0.124 0.000 1.080 19 E HN 0.564 8.725 8.360 -0.332 0.000 0.397 20 F N 4.228 124.172 119.950 -0.010 0.000 2.598 20 F HA 0.863 5.582 4.527 -0.029 -0.209 0.327 20 F C -0.520 175.247 175.800 -0.055 0.000 1.057 20 F CA -1.907 56.077 58.000 -0.026 0.000 0.957 20 F CB 4.854 43.848 39.000 -0.011 0.000 1.278 20 F HN 0.370 8.672 8.300 0.175 0.103 0.484 21 E N -0.649 119.629 120.200 0.130 0.000 2.246 21 E HA 0.390 4.883 4.350 -0.006 -0.147 0.266 21 E C -1.404 175.181 176.600 -0.025 0.000 0.880 21 E CA -1.795 54.618 56.400 0.021 0.000 0.762 21 E CB 3.271 32.976 29.700 0.009 0.000 1.180 21 E HN 0.835 9.197 8.360 0.174 0.103 0.416 22 L N 7.206 128.334 121.223 -0.158 0.000 2.515 22 L HA -0.012 4.352 4.340 -0.191 -0.138 0.281 22 L C -0.390 176.422 176.870 -0.097 0.000 1.131 22 L CA 0.518 55.209 54.840 -0.248 0.000 0.905 22 L CB -0.525 41.157 42.059 -0.628 0.000 1.246 22 L HN 0.431 8.549 8.230 -0.187 0.000 0.463 23 V N 1.690 121.622 119.914 0.030 0.000 2.599 23 V HA 0.071 4.230 4.120 0.066 0.000 0.245 23 V C -0.337 175.848 176.094 0.152 0.000 1.046 23 V CA 0.862 63.225 62.300 0.104 0.000 1.065 23 V CB 0.676 32.609 31.823 0.184 0.000 0.703 23 V HN 0.026 8.256 8.190 0.067 0.000 0.464 24 H N 1.679 120.778 119.070 0.049 0.000 2.856 24 H HA 0.244 4.822 4.556 0.036 0.000 0.355 24 H C -2.704 172.630 175.328 0.009 0.000 1.079 24 H CA -0.155 55.919 56.048 0.043 0.000 1.240 24 H CB 3.228 33.044 29.762 0.091 0.000 1.701 24 H HN -0.737 7.659 8.280 0.193 0.000 0.527 25 N N 6.325 124.838 118.700 -0.312 0.000 2.397 25 N HA 0.218 5.093 4.740 0.018 -0.124 0.291 25 N C -2.290 173.113 175.510 -0.179 0.000 1.065 25 N CA -0.225 52.745 53.050 -0.133 0.000 0.884 25 N CB 2.569 41.018 38.487 -0.064 0.000 1.551 25 N HN 0.117 8.149 8.380 -0.580 0.000 0.487 26 F N 6.792 126.570 119.950 -0.286 0.000 2.507 26 F HA 0.328 4.755 4.527 -0.167 0.000 0.325 26 F C -0.499 175.275 175.800 -0.043 0.000 1.116 26 F CA -1.503 56.386 58.000 -0.186 0.000 0.930 26 F CB 3.145 42.032 39.000 -0.188 0.000 1.146 26 F HN 0.696 8.973 8.300 -0.039 0.000 0.447 27 K N 6.067 126.151 120.400 -0.528 0.000 3.209 27 K HA -0.374 3.663 4.320 -0.470 0.000 0.289 27 K C -1.638 174.775 176.600 -0.313 0.000 1.191 27 K CA 0.900 56.804 56.287 -0.638 0.000 0.851 27 K CB -0.869 30.950 32.500 -1.134 0.000 1.242 27 K HN 0.882 9.053 8.250 -0.133 0.000 0.480 28 D N -5.341 114.966 120.400 -0.156 0.000 2.772 28 D HA -0.254 4.464 4.640 -0.008 -0.084 0.233 28 D C 0.245 176.511 176.300 -0.058 0.000 1.143 28 D CA 1.000 54.957 54.000 -0.072 0.000 0.700 28 D CB -1.516 39.230 40.800 -0.090 0.000 1.076 28 D HN -0.098 8.153 8.370 -0.121 0.046 0.430 29 G N -5.004 103.809 108.800 0.021 0.000 2.509 29 G HA2 -0.199 3.680 3.960 -0.134 0.000 0.218 29 G HA3 -0.199 4.004 3.960 0.405 0.000 0.218 29 G C 0.027 175.164 174.900 0.394 0.000 1.124 29 G CA 0.156 45.373 45.100 0.195 0.000 0.776 29 G HN -0.265 7.974 8.290 0.011 0.057 0.547 30 F N 2.505 122.429 119.950 -0.043 0.000 2.516 30 F HA -0.119 3.556 4.527 -1.420 0.000 0.351 30 F C -1.589 174.024 175.800 -0.311 0.000 1.208 30 F CA -0.391 57.292 58.000 -0.527 0.000 1.073 30 F CB -0.439 38.323 39.000 -0.397 0.000 1.203 30 F HN -0.784 7.833 8.300 0.244 -0.171 0.602 31 N N 9.267 127.557 118.700 -0.684 0.000 2.469 31 N HA 0.145 4.607 4.740 -0.463 0.000 0.253 31 N C -0.118 174.970 175.510 -0.704 0.000 0.970 31 N CA -1.131 51.626 53.050 -0.488 0.000 0.940 31 N CB 1.965 40.448 38.487 -0.006 0.000 1.128 31 N HN -0.278 7.761 8.380 -0.568 0.000 0.503 32 E N 8.313 128.042 120.200 -0.785 0.000 2.031 32 E HA -0.412 3.424 4.350 -0.857 0.000 0.193 32 E C 0.948 177.442 176.600 -0.176 0.000 0.994 32 E CA 4.533 60.587 56.400 -0.576 0.000 0.800 32 E CB -0.030 29.480 29.700 -0.318 0.000 0.752 32 E HN 0.747 8.714 8.360 -0.654 0.000 0.447 33 E N -2.089 118.038 120.200 -0.122 0.000 2.077 33 E HA -0.248 4.089 4.350 -0.023 0.000 0.193 33 E C 2.054 178.640 176.600 -0.023 0.000 0.989 33 E CA 2.489 58.863 56.400 -0.043 0.000 0.800 33 E CB -0.682 28.999 29.700 -0.031 0.000 0.746 33 E HN 0.317 8.586 8.360 -0.151 0.000 0.452 34 A N -0.536 122.272 122.820 -0.020 0.000 1.877 34 A HA -0.288 4.035 4.320 0.004 0.000 0.216 34 A C 1.940 179.532 177.584 0.013 0.000 1.186 34 A CA 2.725 54.768 52.037 0.009 0.000 0.620 34 A CB -0.864 18.183 19.000 0.078 0.000 0.822 34 A HN -0.132 8.281 8.150 -0.047 -0.291 0.443 35 F N -0.372 119.511 119.950 -0.112 0.000 2.046 35 F HA -0.473 4.116 4.527 0.105 0.000 0.297 35 F C 1.270 177.076 175.800 0.010 0.000 1.123 35 F CA 3.338 61.331 58.000 -0.011 0.000 1.199 35 F CB 0.368 39.323 39.000 -0.075 0.000 0.972 35 F HN -0.059 8.261 8.300 0.035 0.000 0.474 36 K N -2.970 117.372 120.400 -0.095 0.000 2.362 36 K HA -0.341 3.719 4.320 -0.434 0.000 0.200 36 K C 1.007 177.540 176.600 -0.111 0.000 1.046 36 K CA 2.309 58.490 56.287 -0.177 0.000 0.952 36 K CB -0.589 31.911 32.500 -0.000 0.000 0.753 36 K HN 0.107 8.432 8.250 0.127 0.000 0.466 37 A N -1.000 121.770 122.820 -0.083 0.000 2.021 37 A HA -0.060 4.237 4.320 -0.039 0.000 0.216 37 A C 1.569 179.102 177.584 -0.084 0.000 1.163 37 A CA 1.742 53.744 52.037 -0.058 0.000 0.676 37 A CB 0.422 19.400 19.000 -0.036 0.000 0.818 37 A HN -0.191 7.787 8.150 -0.066 0.132 0.453 38 R N -4.239 116.182 120.500 -0.131 0.000 2.280 38 R HA 0.100 4.369 4.340 -0.119 0.000 0.195 38 R C 0.559 176.741 176.300 -0.197 0.000 0.935 38 R CA -0.560 55.450 56.100 -0.149 0.000 1.033 38 R CB 0.554 30.768 30.300 -0.143 0.000 0.964 38 R HN -0.414 7.649 8.270 -0.150 0.117 0.489 39 Y N 1.494 121.543 120.300 -0.418 0.000 2.511 39 Y HA -0.266 3.997 4.550 -0.478 0.000 0.347 39 Y C -1.405 174.361 175.900 -0.224 0.000 1.257 39 Y CA 1.251 59.081 58.100 -0.449 0.000 1.469 39 Y CB 0.639 38.724 38.460 -0.625 0.000 1.353 39 Y HN -0.481 7.506 8.280 -0.225 0.158 0.617 40 S N 1.659 116.772 115.700 -0.979 0.000 2.541 40 S HA 0.190 4.448 4.470 -0.353 0.000 0.271 40 S C -0.708 173.447 174.600 -0.743 0.000 1.133 40 S CA -1.118 56.721 58.200 -0.602 0.000 0.876 40 S CB 1.921 64.918 63.200 -0.337 0.000 1.105 40 S HN -0.282 7.025 8.310 -1.671 0.000 0.470 41 D N 6.656 126.866 120.400 -0.317 0.000 2.149 41 D HA -0.206 4.396 4.640 -0.064 0.000 0.198 41 D C 1.494 177.725 176.300 -0.114 0.000 0.990 41 D CA 3.095 57.012 54.000 -0.138 0.000 0.839 41 D CB -0.042 40.739 40.800 -0.031 0.000 0.948 41 D HN 0.554 8.802 8.370 -0.203 0.000 0.460 42 I N -0.236 120.262 120.570 -0.121 0.000 2.567 42 I HA -0.309 3.836 4.170 -0.042 0.000 0.257 42 I C 1.077 177.195 176.117 0.002 0.000 1.184 42 I CA 1.518 62.786 61.300 -0.055 0.000 1.451 42 I CB 0.123 38.102 38.000 -0.035 0.000 1.089 42 I HN -0.453 7.656 8.210 -0.144 0.015 0.441 43 L N -1.530 119.653 121.223 -0.066 0.000 2.217 43 L HA -0.370 4.181 4.340 0.350 0.000 0.211 43 L C 1.687 178.712 176.870 0.258 0.000 1.107 43 L CA 2.189 57.086 54.840 0.094 0.000 0.783 43 L CB -0.938 41.008 42.059 -0.188 0.000 0.919 43 L HN -0.180 7.729 8.230 -0.254 0.169 0.442 44 N N -1.096 117.727 118.700 0.205 0.000 2.348 44 N HA -0.337 4.691 4.740 0.479 0.000 0.185 44 N C 0.808 176.412 175.510 0.156 0.000 1.019 44 N CA 2.505 55.733 53.050 0.296 0.000 0.880 44 N CB -0.237 38.402 38.487 0.252 0.000 0.965 44 N HN -0.271 8.013 8.380 0.065 0.135 0.437 45 K N -0.692 119.739 120.400 0.052 0.000 2.097 45 K HA -0.310 3.994 4.320 -0.028 0.000 0.206 45 K C 2.482 179.031 176.600 -0.085 0.000 1.049 45 K CA 2.836 59.072 56.287 -0.084 0.000 0.933 45 K CB -0.092 32.240 32.500 -0.280 0.000 0.717 45 K HN -0.717 7.400 8.250 0.049 0.162 0.442 46 Y N -4.486 115.816 120.300 0.002 0.000 2.457 46 Y HA -0.242 4.159 4.550 -0.249 0.000 0.292 46 Y C 0.059 176.012 175.900 0.088 0.000 1.125 46 Y CA 2.206 60.240 58.100 -0.109 0.000 1.254 46 Y CB 0.485 38.797 38.460 -0.247 0.000 1.012 46 Y HN -0.509 7.759 8.280 0.206 0.136 0.555 47 D N -4.944 115.604 120.400 0.247 0.000 2.946 47 D HA -0.368 4.305 4.640 0.055 0.000 0.202 47 D C -2.004 174.297 176.300 0.002 0.000 1.068 47 D CA 1.600 55.672 54.000 0.119 0.000 1.011 47 D CB -0.346 40.528 40.800 0.122 0.000 1.105 47 D HN -0.447 8.040 8.370 0.250 0.033 0.425 48 Y N -5.250 115.211 120.300 0.269 0.000 2.330 48 Y HA 0.306 5.142 4.550 0.285 -0.115 0.324 48 Y C -1.886 174.148 175.900 0.223 0.000 1.093 48 Y CA -0.967 57.284 58.100 0.252 0.000 1.103 48 Y CB 3.029 41.609 38.460 0.200 0.000 1.183 48 Y HN -0.731 7.684 8.280 0.409 0.110 0.433 49 I N 3.173 123.975 120.570 0.386 0.000 2.354 49 I HA 0.233 4.489 4.170 0.145 0.000 0.286 49 I C -1.719 174.535 176.117 0.229 0.000 1.007 49 I CA -2.291 59.170 61.300 0.269 0.000 1.167 49 I CB 0.618 38.825 38.000 0.346 0.000 1.320 49 I HN 0.883 9.338 8.210 0.409 0.000 0.458 50 V N 8.045 128.038 119.914 0.131 0.000 2.394 50 V HA 0.231 4.413 4.120 0.102 0.000 0.282 50 V C -1.284 174.757 176.094 -0.088 0.000 1.031 50 V CA -1.167 61.185 62.300 0.087 0.000 0.881 50 V CB 1.631 33.574 31.823 0.200 0.000 0.982 50 V HN 0.422 8.645 8.190 0.055 0.000 0.451 51 G N 5.989 114.535 108.800 -0.424 0.000 2.487 51 G HA2 0.560 4.615 3.960 -0.364 0.000 0.314 51 G HA3 0.560 3.678 3.960 -1.403 0.000 0.314 51 G C -2.739 171.791 174.900 -0.617 0.000 1.267 51 G CA -1.252 43.395 45.100 -0.756 0.000 0.937 51 G HN 0.970 8.958 8.290 -0.502 0.000 0.481 52 D N 3.378 123.643 120.400 -0.225 0.000 2.433 52 D HA 0.422 5.204 4.640 0.236 0.000 0.236 52 D C -1.256 175.034 176.300 -0.017 0.000 1.026 52 D CA -2.107 51.919 54.000 0.044 0.000 0.884 52 D CB 3.697 44.564 40.800 0.111 0.000 1.384 52 D HN 0.335 8.580 8.370 -0.207 0.000 0.477 53 W N -0.916 120.480 121.300 0.161 0.000 3.269 53 W HA 0.170 4.906 4.660 0.126 0.000 0.413 53 W C 0.086 176.676 176.519 0.118 0.000 1.057 53 W CA -1.214 56.213 57.345 0.136 0.000 1.953 53 W CB -0.463 29.079 29.460 0.136 0.000 1.053 53 W HN 0.344 8.879 8.180 0.591 0.000 0.753 54 G N -0.131 108.825 108.800 0.261 0.000 2.398 54 G HA2 -0.275 3.832 3.960 0.245 0.000 0.246 54 G HA3 -0.275 3.908 3.960 0.253 -0.071 0.246 54 G C -1.571 173.523 174.900 0.323 0.000 1.289 54 G CA 0.443 45.699 45.100 0.259 0.000 0.869 54 G HN -0.598 7.938 8.290 0.189 -0.132 0.543 55 Y N 3.762 124.141 120.300 0.133 0.000 4.841 55 Y HA -0.462 4.137 4.550 0.082 0.000 0.242 55 Y C 0.113 176.077 175.900 0.106 0.000 1.002 55 Y CA 0.872 59.034 58.100 0.104 0.000 2.011 55 Y CB -0.530 37.995 38.460 0.108 0.000 1.554 55 Y HN 0.391 8.834 8.280 0.271 0.000 0.618 56 G N -1.908 106.951 108.800 0.097 0.000 2.640 56 G HA2 -0.538 3.537 3.960 0.191 0.000 0.226 56 G HA3 -0.538 3.393 3.960 -0.050 0.000 0.226 56 G C -1.066 173.925 174.900 0.152 0.000 1.222 56 G CA 0.081 45.236 45.100 0.091 0.000 0.729 56 G HN -0.107 8.225 8.290 0.200 0.078 0.516 57 Q N 3.071 122.902 119.800 0.051 0.000 2.281 57 Q HA -0.136 4.219 4.340 0.025 0.000 0.267 57 Q C -0.334 175.644 176.000 -0.036 0.000 1.053 57 Q CA -0.742 55.083 55.803 0.037 0.000 0.905 57 Q CB 0.083 28.867 28.738 0.077 0.000 1.195 57 Q HN -0.369 7.790 8.270 -0.020 0.100 0.398 58 L N 6.746 127.825 121.223 -0.240 0.000 2.584 58 L HA -0.152 4.033 4.340 -0.575 -0.191 0.272 58 L C -0.547 176.164 176.870 -0.264 0.000 1.195 58 L CA 0.472 55.012 54.840 -0.500 0.000 0.920 58 L CB 0.558 42.096 42.059 -0.869 0.000 1.173 58 L HN 0.400 8.492 8.230 -0.231 0.000 0.489 59 R N 6.105 126.470 120.500 -0.225 0.000 2.338 59 R HA 0.397 4.647 4.340 -0.149 0.000 0.317 59 R C -1.764 174.431 176.300 -0.175 0.000 0.968 59 R CA -2.810 53.189 56.100 -0.168 0.000 0.849 59 R CB 1.194 31.399 30.300 -0.157 0.000 1.128 59 R HN 0.821 8.943 8.270 -0.248 0.000 0.448 60 L N 4.275 125.401 121.223 -0.162 0.000 2.283 60 L HA 0.575 5.055 4.340 -0.123 -0.214 0.281 60 L C -0.473 176.263 176.870 -0.223 0.000 1.033 60 L CA -0.816 53.937 54.840 -0.146 0.000 0.848 60 L CB 0.291 42.281 42.059 -0.115 0.000 1.226 60 L HN 0.491 8.624 8.230 -0.161 0.000 0.429 61 K N 5.475 125.713 120.400 -0.270 0.000 2.274 61 K HA 0.315 4.319 4.320 -0.526 0.000 0.262 61 K C -1.176 175.002 176.600 -0.703 0.000 0.961 61 K CA -2.030 53.949 56.287 -0.513 0.000 0.833 61 K CB 3.340 35.523 32.500 -0.529 0.000 1.102 61 K HN 0.637 8.774 8.250 -0.188 0.000 0.436 62 G N 2.857 111.010 108.800 -1.078 0.000 2.400 62 G HA2 0.454 4.293 3.960 -0.517 0.000 0.301 62 G HA3 0.454 3.364 3.960 -1.749 0.000 0.301 62 G C -1.577 172.488 174.900 -1.392 0.000 1.154 62 G CA -0.772 43.609 45.100 -1.198 0.000 0.852 62 G HN 0.178 7.760 8.290 -1.180 0.000 0.511 63 F N 2.019 121.697 119.950 -0.454 0.000 2.618 63 F HA 0.276 4.581 4.527 -0.369 0.000 0.332 63 F C -1.271 174.423 175.800 -0.178 0.000 1.061 63 F CA -1.304 56.514 58.000 -0.304 0.000 0.974 63 F CB 4.822 43.693 39.000 -0.215 0.000 1.310 63 F HN -0.283 7.996 8.300 -0.035 0.000 0.491 64 F N -3.556 116.619 119.950 0.376 0.000 2.450 64 F HA 0.204 5.088 4.527 0.347 -0.149 0.328 64 F C 0.150 176.058 175.800 0.179 0.000 1.068 64 F CA -1.662 56.508 58.000 0.284 0.000 1.007 64 F CB 1.650 40.768 39.000 0.196 0.000 1.251 64 F HN -0.132 8.439 8.300 0.451 0.000 0.492 65 D N 0.542 121.180 120.400 0.396 0.000 2.455 65 D HA -0.197 4.549 4.640 0.177 0.000 0.265 65 D C -0.719 175.650 176.300 0.117 0.000 1.284 65 D CA 0.854 54.996 54.000 0.237 0.000 0.944 65 D CB -0.425 40.534 40.800 0.264 0.000 1.121 65 D HN 0.144 8.801 8.370 0.478 0.000 0.525 66 D N 4.246 124.638 120.400 -0.013 0.000 2.197 66 D HA -0.084 4.569 4.640 0.022 0.000 0.212 66 D C 0.075 176.372 176.300 -0.005 0.000 0.963 66 D CA 1.253 55.238 54.000 -0.026 0.000 0.864 66 D CB 0.892 41.620 40.800 -0.120 0.000 1.009 66 D HN 0.245 8.528 8.370 -0.145 0.000 0.479 67 Q N -0.363 119.434 119.800 -0.005 0.000 2.394 67 Q HA -0.013 4.340 4.340 0.022 0.000 0.248 67 Q C -0.866 175.167 176.000 0.054 0.000 0.992 67 Q CA 0.049 55.872 55.803 0.033 0.000 0.888 67 Q CB 0.408 29.183 28.738 0.061 0.000 1.257 67 Q HN 0.040 8.285 8.270 -0.040 0.000 0.462 68 N N 0.335 119.066 118.700 0.050 0.000 2.495 68 N HA 0.048 4.819 4.740 0.051 0.000 0.280 68 N C 1.548 177.092 175.510 0.056 0.000 1.168 68 N CA -0.370 52.709 53.050 0.050 0.000 0.978 68 N CB 1.413 39.923 38.487 0.038 0.000 1.191 68 N HN -0.008 8.400 8.380 0.046 0.000 0.497 69 Q N -0.038 119.793 119.800 0.051 0.000 2.297 69 Q HA -0.283 4.092 4.340 0.058 0.000 0.208 69 Q C 0.555 176.580 176.000 0.042 0.000 0.981 69 Q CA 2.323 58.156 55.803 0.048 0.000 0.876 69 Q CB -0.386 28.375 28.738 0.040 0.000 0.921 69 Q HN 0.524 8.822 8.270 0.046 0.000 0.446 70 K N -1.039 119.384 120.400 0.039 0.000 2.404 70 K HA 0.007 4.344 4.320 0.029 0.000 0.194 70 K C -0.504 176.122 176.600 0.043 0.000 1.023 70 K CA -1.169 55.138 56.287 0.035 0.000 1.094 70 K CB 0.460 32.978 32.500 0.029 0.000 0.841 70 K HN -0.582 7.881 8.250 0.040 -0.189 0.523 71 A N -0.092 122.762 122.820 0.057 0.000 2.320 71 A HA 0.153 4.524 4.320 0.084 0.000 0.287 71 A C -0.065 177.563 177.584 0.072 0.000 1.181 71 A CA 0.586 52.671 52.037 0.080 0.000 0.831 71 A CB 0.410 19.468 19.000 0.096 0.000 1.102 71 A HN -0.281 7.717 8.150 0.057 0.187 0.513 72 T N 3.095 117.685 114.554 0.060 0.000 2.985 72 T HA -0.185 4.145 4.350 -0.033 0.000 0.266 72 T C 1.412 176.050 174.700 -0.104 0.000 1.076 72 T CA 1.503 63.578 62.100 -0.041 0.000 1.135 72 T CB 0.097 68.900 68.868 -0.107 0.000 0.890 72 T HN 0.422 8.717 8.240 0.091 0.000 0.480 73 F N 3.258 123.227 119.950 0.032 0.000 2.666 73 F HA 0.016 4.570 4.527 0.045 0.000 0.362 73 F C 0.236 176.064 175.800 0.047 0.000 1.190 73 F CA -1.341 56.681 58.000 0.037 0.000 1.328 73 F CB -1.885 37.129 39.000 0.024 0.000 1.682 73 F HN -0.107 8.343 8.300 0.279 0.017 0.623 74 E N 2.643 122.936 120.200 0.155 0.000 2.147 74 E HA -0.411 4.031 4.350 0.153 0.000 0.199 74 E C 0.716 177.455 176.600 0.232 0.000 1.005 74 E CA 3.476 59.977 56.400 0.168 0.000 0.810 74 E CB -0.024 29.756 29.700 0.134 0.000 0.736 74 E HN -0.360 7.966 8.360 0.073 0.077 0.460 75 T N -9.177 105.524 114.554 0.246 0.000 3.129 75 T HA -0.084 4.531 4.350 0.441 0.000 0.251 75 T C 0.015 174.813 174.700 0.164 0.000 1.117 75 T CA -0.285 61.988 62.100 0.288 0.000 1.034 75 T CB -0.065 68.962 68.868 0.265 0.000 0.968 75 T HN -0.211 8.126 8.240 0.230 0.042 0.526 76 K N 2.100 122.570 120.400 0.116 0.000 2.227 76 K HA 0.048 4.354 4.320 -0.023 0.000 0.280 76 K C -1.146 175.376 176.600 -0.129 0.000 1.041 76 K CA -1.055 55.230 56.287 -0.004 0.000 0.905 76 K CB 0.778 33.277 32.500 -0.002 0.000 1.068 76 K HN -0.322 7.844 8.250 0.175 0.189 0.470 77 I N 4.443 124.888 120.570 -0.209 0.000 2.359 77 I HA 0.117 4.131 4.170 -0.261 0.000 0.284 77 I C -0.001 175.969 176.117 -0.245 0.000 1.018 77 I CA -1.056 60.071 61.300 -0.289 0.000 1.173 77 I CB 0.620 38.349 38.000 -0.451 0.000 1.326 77 I HN 0.490 8.587 8.210 -0.187 0.000 0.462 78 S N 8.037 123.631 115.700 -0.178 0.000 2.399 78 S HA -0.254 4.131 4.470 -0.143 0.000 0.231 78 S C 1.353 175.864 174.600 -0.147 0.000 1.022 78 S CA 3.232 61.348 58.200 -0.141 0.000 0.983 78 S CB 0.162 63.305 63.200 -0.096 0.000 0.803 78 S HN 0.385 9.043 8.310 -0.153 -0.440 0.480 79 T N 1.813 116.262 114.554 -0.174 0.000 3.085 79 T HA -0.094 4.207 4.350 -0.082 0.000 0.263 79 T C 1.397 175.952 174.700 -0.241 0.000 1.127 79 T CA 1.612 63.623 62.100 -0.150 0.000 1.103 79 T CB -0.009 68.807 68.868 -0.087 0.000 0.921 79 T HN -0.739 7.562 8.240 -0.186 -0.173 0.510 80 L N 1.269 122.258 121.223 -0.391 0.000 2.056 80 L HA -0.196 3.728 4.340 -0.695 0.000 0.207 80 L C 0.373 177.170 176.870 -0.121 0.000 1.078 80 L CA 3.165 57.742 54.840 -0.439 0.000 0.749 80 L CB -0.295 41.484 42.059 -0.468 0.000 0.901 80 L HN -0.413 7.400 8.230 -0.363 0.199 0.433 81 D N -1.267 119.061 120.400 -0.120 0.000 2.116 81 D HA -0.389 4.202 4.640 -0.083 0.000 0.193 81 D C 2.241 178.542 176.300 0.002 0.000 0.998 81 D CA 4.230 58.187 54.000 -0.072 0.000 0.836 81 D CB -0.740 40.003 40.800 -0.095 0.000 0.951 81 D HN -0.195 8.079 8.370 -0.159 0.000 0.449 82 E N -1.690 118.515 120.200 0.008 0.000 2.150 82 E HA -0.276 4.085 4.350 0.018 0.000 0.193 82 E C 1.810 178.506 176.600 0.160 0.000 0.985 82 E CA 1.879 58.311 56.400 0.053 0.000 0.814 82 E CB -0.649 29.066 29.700 0.025 0.000 0.752 82 E HN 0.069 8.414 8.360 -0.026 0.000 0.466 83 Y N 1.601 121.941 120.300 0.067 0.000 2.114 83 Y HA -0.392 4.310 4.550 0.253 0.000 0.284 83 Y C 1.850 177.887 175.900 0.228 0.000 1.143 83 Y CA 3.321 61.534 58.100 0.188 0.000 1.135 83 Y CB 0.081 38.661 38.460 0.200 0.000 0.980 83 Y HN -0.946 7.366 8.280 0.218 0.099 0.499 84 I N -2.065 118.552 120.570 0.079 0.000 2.208 84 I HA -0.577 3.473 4.170 -0.199 0.000 0.245 84 I C 1.903 177.989 176.117 -0.052 0.000 1.097 84 I CA 2.437 63.679 61.300 -0.097 0.000 1.363 84 I CB -1.296 36.559 38.000 -0.241 0.000 1.051 84 I HN 0.191 8.525 8.210 0.207 0.000 0.413 85 Y N -1.557 118.687 120.300 -0.093 0.000 2.207 85 Y HA -0.414 4.105 4.550 -0.051 0.000 0.287 85 Y C 0.911 176.755 175.900 -0.093 0.000 1.156 85 Y CA 2.916 60.974 58.100 -0.069 0.000 1.182 85 Y CB 0.101 38.529 38.460 -0.053 0.000 0.979 85 Y HN -0.466 7.897 8.280 0.161 0.013 0.521 86 E N -3.482 116.693 120.200 -0.041 0.000 2.106 86 E HA -0.234 3.998 4.350 -0.195 0.000 0.192 86 E C 0.781 177.100 176.600 -0.467 0.000 0.984 86 E CA 1.973 58.210 56.400 -0.271 0.000 0.806 86 E CB 0.008 29.490 29.700 -0.363 0.000 0.750 86 E HN -0.299 7.969 8.360 0.041 0.116 0.458 87 Y N -2.498 117.658 120.300 -0.239 0.000 2.543 87 Y HA 0.044 4.517 4.550 -0.128 0.000 0.249 87 Y C 1.038 176.867 175.900 -0.118 0.000 1.081 87 Y CA 1.405 59.391 58.100 -0.190 0.000 1.336 87 Y CB 1.226 39.515 38.460 -0.285 0.000 1.208 87 Y HN -0.876 7.256 8.280 -0.085 0.098 0.502 88 c N 1.642 120.283 118.600 0.068 0.000 2.615 88 c HA 0.011 4.657 4.570 0.126 0.000 0.503 88 c C -0.647 173.450 174.090 0.012 0.000 1.039 88 c CA -0.925 55.450 56.329 0.077 0.000 1.226 88 c CB -2.937 39.647 42.510 0.122 0.000 1.447 88 c HN -0.183 8.069 8.230 0.037 0.000 0.572 89 N N 3.111 121.785 118.700 -0.043 0.000 2.347 89 N HA -0.017 4.632 4.740 -0.152 0.000 0.253 89 N C 0.468 176.020 175.510 0.071 0.000 1.274 89 N CA -0.906 52.076 53.050 -0.113 0.000 0.941 89 N CB 1.072 39.376 38.487 -0.305 0.000 1.200 89 N HN -0.466 7.844 8.380 -0.040 0.046 0.514 90 F N 1.170 121.105 119.950 -0.025 0.000 2.548 90 F HA -0.191 4.424 4.527 0.147 0.000 0.403 90 F C 0.073 175.933 175.800 0.101 0.000 1.004 90 F CA 2.233 60.280 58.000 0.078 0.000 1.177 90 F CB 0.253 39.284 39.000 0.051 0.000 0.974 90 F HN 0.038 8.437 8.300 0.165 0.000 0.541 91 G N 5.727 114.298 108.800 -0.382 0.000 2.580 91 G HA2 -0.289 3.453 3.960 -0.365 0.000 0.204 91 G HA3 -0.289 3.557 3.960 -0.191 0.000 0.204 91 G C -1.644 173.222 174.900 -0.055 0.000 1.107 91 G CA -0.677 44.268 45.100 -0.257 0.000 0.881 91 G HN 0.136 8.199 8.290 -0.378 0.000 0.497 92 c N -1.167 117.459 118.600 0.042 0.000 3.260 92 c HA 0.069 4.660 4.570 0.035 0.000 0.366 92 c C -2.562 171.602 174.090 0.123 0.000 1.537 92 c CA -0.469 55.927 56.329 0.111 0.000 1.160 92 c CB 1.814 44.438 42.510 0.191 0.000 1.760 92 c HN -0.220 8.071 8.230 0.102 0.000 0.432 93 A N 0.477 123.431 122.820 0.222 0.000 2.486 93 A HA 0.423 4.798 4.320 0.093 0.000 0.300 93 A C -2.942 175.055 177.584 0.687 0.000 1.048 93 A CA -0.283 51.886 52.037 0.221 0.000 0.696 93 A CB 2.697 21.605 19.000 -0.153 0.000 1.278 93 A HN 0.212 8.539 8.150 0.294 0.000 0.405 94 Y N -3.190 117.424 120.300 0.524 0.000 2.689 94 Y HA 0.826 5.793 4.550 0.555 -0.084 0.333 94 Y C -3.232 173.019 175.900 0.586 0.000 1.208 94 Y CA -2.055 56.351 58.100 0.510 0.000 1.055 94 Y CB 2.271 40.939 38.460 0.346 0.000 1.304 94 Y HN -0.304 8.251 8.280 0.458 0.000 0.455 95 F N -5.805 114.350 119.950 0.342 0.000 2.668 95 F HA 0.873 5.585 4.527 0.055 -0.152 0.309 95 F C -2.580 173.391 175.800 0.286 0.000 1.117 95 F CA -2.011 56.117 58.000 0.214 0.000 0.951 95 F CB 3.567 42.739 39.000 0.286 0.000 1.323 95 F HN 0.842 9.117 8.300 -0.042 0.000 0.451 96 V N -0.099 120.026 119.914 0.350 0.000 2.525 96 V HA 0.381 4.751 4.120 0.212 -0.123 0.299 96 V C -2.010 174.231 176.094 0.245 0.000 1.034 96 V CA -1.142 61.323 62.300 0.275 0.000 0.863 96 V CB 2.968 34.959 31.823 0.281 0.000 0.999 96 V HN 0.809 9.212 8.190 0.356 0.000 0.423 97 L N 7.244 128.603 121.223 0.226 0.000 2.317 97 L HA 0.677 5.281 4.340 0.095 -0.207 0.281 97 L C -1.822 175.207 176.870 0.265 0.000 1.024 97 L CA -1.351 53.582 54.840 0.155 0.000 0.810 97 L CB 2.814 44.847 42.059 -0.042 0.000 1.240 97 L HN 0.988 9.366 8.230 0.246 0.000 0.427 98 K N 2.367 122.882 120.400 0.191 0.000 2.206 98 K HA 0.368 4.574 4.320 -0.190 0.000 0.264 98 K C -1.512 175.086 176.600 -0.003 0.000 0.967 98 K CA -1.485 54.780 56.287 -0.038 0.000 0.844 98 K CB 2.814 35.255 32.500 -0.098 0.000 1.099 98 K HN 0.782 9.016 8.250 0.151 0.107 0.441 99 R N 7.786 128.201 120.500 -0.142 0.000 2.265 99 R HA 0.181 4.346 4.340 -0.573 -0.168 0.314 99 R C -0.328 175.795 176.300 -0.295 0.000 1.053 99 R CA -0.904 54.998 56.100 -0.331 0.000 0.931 99 R CB 0.198 30.330 30.300 -0.281 0.000 1.024 99 R HN 0.133 8.122 8.270 -0.300 0.101 0.457 100 I N 4.135 124.539 120.570 -0.277 0.000 2.581 100 I HA 0.038 4.127 4.170 -0.136 0.000 0.288 100 I C 1.356 177.392 176.117 -0.135 0.000 1.047 100 I CA -1.943 59.259 61.300 -0.164 0.000 1.374 100 I CB 0.464 38.392 38.000 -0.120 0.000 1.423 100 I HN 0.654 8.535 8.210 -0.367 0.108 0.549 101 R N 4.233 124.685 120.500 -0.081 0.000 3.385 101 R HA -0.093 4.214 4.340 -0.054 0.000 0.236 101 R C -1.159 175.115 176.300 -0.043 0.000 1.663 101 R CA 0.030 56.100 56.100 -0.051 0.000 1.444 101 R CB -2.023 28.264 30.300 -0.022 0.000 1.218 101 R HN 0.424 8.653 8.270 -0.067 0.000 0.575 102 K N -3.167 117.197 120.400 -0.059 0.000 2.755 102 K HA 0.066 4.366 4.320 -0.033 0.000 0.294 102 K C -2.872 173.697 176.600 -0.051 0.000 1.060 102 K CA -0.644 55.618 56.287 -0.041 0.000 0.845 102 K CB 1.899 34.386 32.500 -0.022 0.000 1.539 102 K HN -0.162 7.898 8.250 -0.088 0.138 0.379 103 L N 0.034 121.244 121.223 -0.022 0.000 2.555 103 L HA 0.223 4.551 4.340 -0.020 0.000 0.264 103 L C -1.679 175.217 176.870 0.042 0.000 0.972 103 L CA 0.367 55.205 54.840 -0.004 0.000 0.876 103 L CB 1.713 43.764 42.059 -0.012 0.000 1.216 103 L HN 0.094 8.318 8.230 -0.009 0.000 0.415 104 E N 9.047 129.284 120.200 0.062 0.000 2.042 104 E HA 0.147 4.548 4.350 0.085 0.000 0.260 104 E C -1.722 174.978 176.600 0.166 0.000 0.975 104 E CA -1.276 55.179 56.400 0.092 0.000 0.799 104 E CB -0.234 29.507 29.700 0.067 0.000 1.131 104 E HN -0.072 8.625 8.360 0.045 -0.310 0.423 105 H N 6.008 125.121 119.070 0.073 0.000 2.970 105 H HA 0.262 4.885 4.556 0.112 0.000 0.315 105 H C -1.215 174.204 175.328 0.152 0.000 0.992 105 H CA -0.326 55.786 56.048 0.108 0.000 1.363 105 H CB 1.373 31.192 29.762 0.095 0.000 1.532 105 H HN -0.033 8.363 8.280 0.193 0.000 0.514 106 H N 9.304 128.234 119.070 -0.233 0.000 3.513 106 H HA -0.068 4.474 4.556 -0.023 0.000 0.253 106 H C -0.905 174.318 175.328 -0.175 0.000 1.514 106 H CA -0.035 55.930 56.048 -0.137 0.000 1.565 106 H CB -0.664 29.035 29.762 -0.105 0.000 1.776 106 H HN 0.519 8.768 8.280 -0.051 0.000 0.562 107 H N 7.464 126.435 119.070 -0.164 0.000 2.911 107 H HA 0.093 4.637 4.556 -0.019 0.000 0.273 107 H C -0.625 174.681 175.328 -0.036 0.000 1.157 107 H CA -1.109 54.920 56.048 -0.032 0.000 1.402 107 H CB 0.167 29.980 29.762 0.085 0.000 1.463 107 H HN -0.134 8.148 8.280 0.048 0.027 0.475 108 H N 10.245 129.185 119.070 -0.217 0.000 3.362 108 H HA -0.155 4.237 4.556 -0.275 0.000 0.248 108 H C -0.868 174.371 175.328 -0.148 0.000 1.276 108 H CA -0.171 55.762 56.048 -0.191 0.000 1.520 108 H CB -0.609 29.104 29.762 -0.081 0.000 1.624 108 H HN 0.334 8.587 8.280 -0.044 0.000 0.502 109 H N 4.424 123.358 119.070 -0.227 0.000 2.544 109 H HA 0.243 4.749 4.556 -0.083 0.000 0.365 109 H C -1.284 173.828 175.328 -0.360 0.000 1.268 109 H CA -1.538 54.393 56.048 -0.195 0.000 1.400 109 H CB 1.453 31.144 29.762 -0.119 0.000 1.538 109 H HN -0.490 7.486 8.280 -0.506 0.000 0.597 110 H N 0.000 119.079 119.070 0.015 0.000 2.539 110 H HA 0.000 4.454 4.556 -0.171 0.000 0.296 110 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 110 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 110 H HN 0.000 7.996 8.280 -0.473 0.000 0.496