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 1q53_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMEEAKGP VKHVLLASFK DGVSPEKIEE LIKGYANLVN LIEPMKAFHW DATA SEQUENCE GKDVSIENLH QGYTHIFEST FESKEAVAEY IAHPAHVEFA TIFLGSLDKV DATA SEQUENCE LVIDYKPTSV SL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.928 3.960 -0.053 0.000 0.244 1 G C 0.000 174.787 174.900 -0.188 0.000 0.946 1 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 2 S N -0.327 115.298 115.700 -0.124 0.000 3.215 2 S HA -0.050 4.442 4.470 0.036 0.000 0.857 2 S C -1.439 173.020 174.600 -0.235 0.000 1.076 2 S CA 0.408 58.561 58.200 -0.078 0.000 1.173 2 S CB 0.362 63.532 63.200 -0.050 0.000 0.827 2 S HN -0.118 8.175 8.310 -0.029 0.000 0.258 3 H N 2.453 121.522 119.070 -0.001 0.000 2.771 3 H HA 0.151 4.707 4.556 0.000 0.000 0.344 3 H C 0.027 175.354 175.328 -0.000 0.000 1.260 3 H CA -0.738 55.310 56.048 -0.000 0.000 1.276 3 H CB 0.998 30.760 29.762 -0.000 0.000 1.881 3 H HN -0.004 8.388 8.280 0.187 0.000 0.615 4 M N 2.095 121.778 119.600 0.138 0.000 2.821 4 M HA -0.011 4.498 4.480 0.049 0.000 0.305 4 M C -0.749 175.588 176.300 0.061 0.000 1.466 4 M CA 0.602 55.944 55.300 0.071 0.000 1.526 4 M CB -0.575 32.056 32.600 0.053 0.000 1.321 4 M HN 0.238 8.632 8.290 0.173 0.000 0.492 5 E N 2.624 122.855 120.200 0.052 0.000 2.367 5 E HA 0.194 4.561 4.350 0.028 0.000 0.273 5 E C -1.221 175.392 176.600 0.023 0.000 0.903 5 E CA -0.713 55.708 56.400 0.035 0.000 0.764 5 E CB 3.751 33.473 29.700 0.036 0.000 1.252 5 E HN 0.042 8.432 8.360 0.051 0.000 0.446 6 E N 2.324 122.533 120.200 0.014 0.000 2.217 6 E HA 0.214 4.570 4.350 0.009 0.000 0.279 6 E C -1.482 175.121 176.600 0.005 0.000 1.068 6 E CA -0.105 56.300 56.400 0.009 0.000 0.882 6 E CB -0.186 29.517 29.700 0.006 0.000 1.039 6 E HN 0.139 8.507 8.360 0.013 0.000 0.418 7 A N 4.227 127.049 122.820 0.003 0.000 2.590 7 A HA 0.016 4.334 4.320 -0.005 0.000 0.294 7 A C -0.306 177.274 177.584 -0.007 0.000 1.046 7 A CA 0.137 52.173 52.037 -0.001 0.000 0.684 7 A CB 1.797 20.800 19.000 0.004 0.000 1.279 7 A HN 0.050 8.202 8.150 0.003 0.000 0.415 8 K N -1.478 118.913 120.400 -0.014 0.000 5.103 8 K HA -0.307 3.998 4.320 -0.026 0.000 0.455 8 K C -0.481 176.097 176.600 -0.037 0.000 0.360 8 K CA 1.303 57.576 56.287 -0.023 0.000 1.953 8 K CB -0.933 31.558 32.500 -0.016 0.000 0.621 8 K HN 0.386 8.627 8.250 -0.015 0.000 0.595 9 G N -0.770 108.014 108.800 -0.027 0.000 2.563 9 G HA2 0.286 4.218 3.960 -0.046 0.000 0.283 9 G HA3 0.286 4.235 3.960 -0.018 0.000 0.283 9 G C -2.109 172.770 174.900 -0.036 0.000 1.309 9 G CA -1.010 44.071 45.100 -0.032 0.000 1.022 9 G HN -0.356 7.835 8.290 -0.017 0.089 0.501 10 P HA -0.005 4.408 4.420 -0.012 0.000 0.297 10 P C -1.132 176.139 177.300 -0.048 0.000 1.303 10 P CA -0.936 62.149 63.100 -0.025 0.000 0.753 10 P CB 1.174 32.866 31.700 -0.014 0.000 1.281 11 V N -0.236 119.669 119.914 -0.014 0.000 2.481 11 V HA 0.046 4.111 4.120 -0.092 0.000 0.286 11 V C -1.205 174.885 176.094 -0.007 0.000 1.042 11 V CA -0.897 61.389 62.300 -0.025 0.000 0.928 11 V CB 1.343 33.184 31.823 0.030 0.000 0.986 11 V HN -0.032 8.173 8.190 0.024 0.000 0.462 12 K N 5.764 126.101 120.400 -0.105 0.000 2.293 12 K HA 0.271 4.609 4.320 0.030 0.000 0.267 12 K C -1.861 174.819 176.600 0.133 0.000 1.010 12 K CA -1.436 54.824 56.287 -0.045 0.000 0.875 12 K CB 1.685 34.035 32.500 -0.251 0.000 1.106 12 K HN 0.077 8.190 8.250 -0.229 0.000 0.450 13 H N 5.873 125.029 119.070 0.142 0.000 2.489 13 H HA 0.121 4.775 4.556 0.163 0.000 0.322 13 H C -1.887 173.554 175.328 0.187 0.000 1.091 13 H CA -0.759 55.407 56.048 0.197 0.000 1.291 13 H CB 1.578 31.526 29.762 0.310 0.000 1.436 13 H HN -0.075 8.416 8.280 0.351 0.000 0.480 14 V N 5.505 125.252 119.914 -0.279 0.000 2.495 14 V HA 0.128 4.228 4.120 -0.033 0.000 0.298 14 V C -2.488 173.361 176.094 -0.407 0.000 1.031 14 V CA -1.280 60.894 62.300 -0.209 0.000 0.871 14 V CB 2.524 34.293 31.823 -0.090 0.000 0.988 14 V HN 1.233 9.118 8.190 -0.302 0.124 0.432 15 L N 6.913 128.052 121.223 -0.140 0.000 2.408 15 L HA 0.913 5.367 4.340 -0.086 -0.166 0.268 15 L C -2.301 174.567 176.870 -0.002 0.000 0.986 15 L CA -1.506 53.337 54.840 0.004 0.000 0.820 15 L CB 4.224 46.496 42.059 0.355 0.000 1.303 15 L HN 0.138 8.376 8.230 0.014 0.000 0.411 16 L N 4.143 125.338 121.223 -0.047 0.000 2.356 16 L HA 0.522 4.785 4.340 -0.129 0.000 0.277 16 L C -1.655 175.228 176.870 0.021 0.000 0.996 16 L CA -1.007 53.779 54.840 -0.090 0.000 0.822 16 L CB 2.091 43.947 42.059 -0.338 0.000 1.256 16 L HN 0.020 8.235 8.230 -0.024 0.000 0.413 17 A N 2.863 125.662 122.820 -0.036 0.000 2.449 17 A HA 0.765 5.239 4.320 -0.050 -0.185 0.302 17 A C -1.924 175.565 177.584 -0.158 0.000 1.048 17 A CA -1.411 50.560 52.037 -0.109 0.000 0.708 17 A CB 3.487 22.376 19.000 -0.185 0.000 1.274 17 A HN 0.036 8.120 8.150 -0.110 0.000 0.410 18 S N -0.392 115.216 115.700 -0.152 0.000 2.501 18 S HA 0.450 4.946 4.470 0.043 0.000 0.301 18 S C -1.243 173.265 174.600 -0.154 0.000 1.096 18 S CA -2.177 55.989 58.200 -0.057 0.000 1.063 18 S CB 2.187 65.419 63.200 0.053 0.000 1.042 18 S HN -0.232 7.995 8.310 -0.138 0.000 0.494 19 F N 5.168 125.205 119.950 0.145 0.000 2.390 19 F HA 0.113 4.752 4.527 0.186 0.000 0.361 19 F C 0.540 176.408 175.800 0.114 0.000 1.124 19 F CA -0.478 57.622 58.000 0.167 0.000 1.149 19 F CB 0.327 39.449 39.000 0.203 0.000 1.160 19 F HN 0.247 8.861 8.300 0.523 0.000 0.501 20 K N 2.396 122.926 120.400 0.216 0.000 2.505 20 K HA -0.334 4.198 4.320 0.111 -0.145 0.272 20 K C -0.318 176.376 176.600 0.156 0.000 0.963 20 K CA 1.321 57.695 56.287 0.145 0.000 0.932 20 K CB 0.731 33.295 32.500 0.107 0.000 0.924 20 K HN 0.010 8.365 8.250 0.175 0.000 0.520 21 D N -0.810 119.654 120.400 0.107 0.000 2.351 21 D HA -0.174 4.528 4.640 0.103 0.000 0.251 21 D C 0.969 177.316 176.300 0.079 0.000 1.137 21 D CA 1.617 55.671 54.000 0.090 0.000 0.879 21 D CB 0.239 41.079 40.800 0.066 0.000 1.181 21 D HN 0.205 8.627 8.370 0.087 0.000 0.448 22 G N 3.282 112.125 108.800 0.072 0.000 2.141 22 G HA2 -0.210 3.777 3.960 0.044 0.000 0.164 22 G HA3 -0.210 3.782 3.960 0.053 0.000 0.164 22 G C -0.701 174.236 174.900 0.061 0.000 1.009 22 G CA -0.489 44.645 45.100 0.056 0.000 0.677 22 G HN 0.193 8.527 8.290 0.073 0.000 0.508 23 V N 0.729 120.689 119.914 0.077 0.000 2.406 23 V HA 0.051 4.216 4.120 0.074 0.000 0.272 23 V C 0.076 176.177 176.094 0.013 0.000 1.043 23 V CA -0.137 62.206 62.300 0.072 0.000 0.915 23 V CB 0.377 32.286 31.823 0.144 0.000 0.988 23 V HN -0.311 7.931 8.190 0.087 0.000 0.466 24 S N 7.649 123.348 115.700 -0.002 0.000 2.593 24 S HA 0.239 4.699 4.470 -0.017 0.000 0.269 24 S C -0.255 174.308 174.600 -0.061 0.000 1.334 24 S CA -1.047 57.138 58.200 -0.025 0.000 1.015 24 S CB 0.771 63.959 63.200 -0.021 0.000 0.912 24 S HN 0.215 8.530 8.310 0.008 0.000 0.541 25 P HA 0.021 4.372 4.420 -0.115 0.000 0.219 25 P C 1.191 178.442 177.300 -0.081 0.000 1.154 25 P CA 1.992 65.044 63.100 -0.081 0.000 0.826 25 P CB 0.360 32.029 31.700 -0.052 0.000 0.795 26 E N -1.129 119.036 120.200 -0.058 0.000 2.209 26 E HA -0.246 4.237 4.350 -0.051 -0.163 0.196 26 E C 2.402 178.962 176.600 -0.067 0.000 0.993 26 E CA 3.264 59.632 56.400 -0.054 0.000 0.819 26 E CB -0.420 29.256 29.700 -0.039 0.000 0.745 26 E HN 0.462 8.794 8.360 -0.046 0.000 0.477 27 K N -2.160 118.194 120.400 -0.076 0.000 2.076 27 K HA -0.203 4.065 4.320 -0.087 0.000 0.204 27 K C 2.099 178.630 176.600 -0.116 0.000 1.051 27 K CA 3.067 59.302 56.287 -0.088 0.000 0.949 27 K CB -0.176 32.286 32.500 -0.063 0.000 0.726 27 K HN -0.069 8.008 8.250 -0.071 0.129 0.443 28 I N -0.293 120.179 120.570 -0.164 0.000 2.127 28 I HA -0.598 3.408 4.170 -0.274 0.000 0.241 28 I C 1.619 177.658 176.117 -0.131 0.000 1.075 28 I CA 4.354 65.512 61.300 -0.238 0.000 1.334 28 I CB -0.074 37.709 38.000 -0.362 0.000 1.040 28 I HN -0.648 7.373 8.210 -0.162 0.092 0.405 29 E N -1.555 118.579 120.200 -0.110 0.000 2.110 29 E HA -0.389 3.900 4.350 -0.102 0.000 0.193 29 E C 2.549 179.121 176.600 -0.046 0.000 0.988 29 E CA 3.082 59.433 56.400 -0.081 0.000 0.804 29 E CB -0.802 28.858 29.700 -0.067 0.000 0.745 29 E HN -0.011 8.282 8.360 -0.111 0.000 0.458 30 E N 0.326 120.498 120.200 -0.047 0.000 2.051 30 E HA -0.270 4.069 4.350 -0.019 0.000 0.192 30 E C 2.495 179.113 176.600 0.030 0.000 0.991 30 E CA 2.915 59.297 56.400 -0.030 0.000 0.799 30 E CB -0.032 29.628 29.700 -0.066 0.000 0.748 30 E HN -0.582 7.638 8.360 -0.067 0.100 0.449 31 L N -0.181 121.049 121.223 0.012 0.000 2.017 31 L HA -0.338 4.109 4.340 0.177 0.000 0.208 31 L C 2.302 179.399 176.870 0.378 0.000 1.073 31 L CA 3.897 58.828 54.840 0.153 0.000 0.745 31 L CB 0.045 42.068 42.059 -0.059 0.000 0.894 31 L HN 0.432 8.524 8.230 -0.050 0.108 0.432 32 I N -1.764 118.937 120.570 0.218 0.000 2.394 32 I HA -0.566 3.794 4.170 0.318 0.000 0.251 32 I C 2.111 178.263 176.117 0.058 0.000 1.136 32 I CA 4.107 65.493 61.300 0.144 0.000 1.425 32 I CB -0.590 37.352 38.000 -0.096 0.000 1.079 32 I HN 0.139 8.409 8.210 0.100 0.000 0.425 33 K N -0.273 120.148 120.400 0.034 0.000 2.025 33 K HA -0.237 4.064 4.320 -0.032 0.000 0.207 33 K C 2.742 179.339 176.600 -0.006 0.000 1.049 33 K CA 3.150 59.436 56.287 -0.002 0.000 0.933 33 K CB -0.482 32.015 32.500 -0.006 0.000 0.714 33 K HN 0.346 8.398 8.250 0.040 0.222 0.438 34 G N -1.425 107.414 108.800 0.063 0.000 2.421 34 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.216 34 G HA3 -0.269 3.850 3.960 0.265 0.000 0.216 34 G C 1.454 176.120 174.900 -0.390 0.000 1.171 34 G CA 2.131 47.219 45.100 -0.019 0.000 0.775 34 G HN 0.421 8.703 8.290 0.168 0.109 0.543 35 Y N 3.028 123.005 120.300 -0.538 0.000 2.102 35 Y HA -0.521 3.469 4.550 -0.933 0.000 0.280 35 Y C 1.976 177.514 175.900 -0.602 0.000 1.178 35 Y CA 3.667 61.342 58.100 -0.708 0.000 1.146 35 Y CB -0.420 37.715 38.460 -0.541 0.000 0.968 35 Y HN -0.013 8.182 8.280 -0.141 0.000 0.504 36 A N -2.865 119.829 122.820 -0.210 0.000 1.940 36 A HA -0.431 3.749 4.320 -0.233 0.000 0.219 36 A C 2.244 179.724 177.584 -0.174 0.000 1.176 36 A CA 3.443 55.370 52.037 -0.182 0.000 0.631 36 A CB -1.067 17.884 19.000 -0.082 0.000 0.814 36 A HN -0.200 7.886 8.150 -0.107 0.000 0.446 37 N N -1.307 117.293 118.700 -0.166 0.000 2.171 37 N HA -0.165 4.516 4.740 -0.098 0.000 0.184 37 N C 2.250 177.658 175.510 -0.171 0.000 1.021 37 N CA 2.675 55.645 53.050 -0.134 0.000 0.854 37 N CB 0.051 38.479 38.487 -0.100 0.000 0.994 37 N HN -0.763 7.411 8.380 -0.166 0.107 0.426 38 L N 0.909 121.965 121.223 -0.278 0.000 2.083 38 L HA -0.284 3.938 4.340 -0.198 0.000 0.209 38 L C 1.621 178.356 176.870 -0.226 0.000 1.083 38 L CA 3.469 58.136 54.840 -0.289 0.000 0.752 38 L CB 0.010 41.758 42.059 -0.517 0.000 0.899 38 L HN 0.611 8.417 8.230 -0.363 0.206 0.433 39 V N -2.044 117.703 119.914 -0.278 0.000 2.490 39 V HA -0.472 3.522 4.120 -0.211 0.000 0.250 39 V C 0.566 176.582 176.094 -0.130 0.000 1.061 39 V CA 4.061 66.220 62.300 -0.235 0.000 1.064 39 V CB -0.262 31.359 31.823 -0.336 0.000 0.670 39 V HN 0.511 8.296 8.190 -0.343 0.199 0.461 40 N N -2.738 115.894 118.700 -0.113 0.000 2.270 40 N HA -0.184 4.524 4.740 -0.053 0.000 0.181 40 N C 1.617 177.100 175.510 -0.045 0.000 1.016 40 N CA 2.242 55.253 53.050 -0.065 0.000 0.870 40 N CB 0.105 38.558 38.487 -0.056 0.000 0.979 40 N HN -0.893 7.285 8.380 -0.136 0.120 0.431 41 L N -0.692 120.499 121.223 -0.052 0.000 2.049 41 L HA -0.165 4.176 4.340 0.002 0.000 0.203 41 L C 0.823 177.702 176.870 0.016 0.000 1.074 41 L CA 2.503 57.338 54.840 -0.008 0.000 0.749 41 L CB 1.010 43.068 42.059 -0.002 0.000 0.907 41 L HN -0.477 7.574 8.230 -0.085 0.128 0.439 42 I N -0.741 119.802 120.570 -0.046 0.000 2.849 42 I HA -0.437 3.644 4.170 -0.148 0.000 0.288 42 I C -0.191 175.896 176.117 -0.050 0.000 1.156 42 I CA 1.979 63.199 61.300 -0.133 0.000 1.394 42 I CB -0.945 36.910 38.000 -0.242 0.000 1.462 42 I HN 0.318 8.354 8.210 -0.085 0.123 0.587 43 E N 6.600 126.812 120.200 0.020 0.000 2.049 43 E HA -0.180 4.179 4.350 0.015 0.000 0.198 43 E C -1.194 175.417 176.600 0.018 0.000 1.007 43 E CA 2.624 59.041 56.400 0.029 0.000 0.809 43 E CB -0.939 28.797 29.700 0.059 0.000 0.749 43 E HN -0.064 8.346 8.360 0.084 0.000 0.450 44 P HA -0.024 4.423 4.420 0.044 0.000 0.273 44 P C -1.613 175.706 177.300 0.032 0.000 1.428 44 P CA -0.290 62.839 63.100 0.049 0.000 0.995 44 P CB -0.997 30.757 31.700 0.090 0.000 1.286 45 M N 3.390 122.984 119.600 -0.010 0.000 2.522 45 M HA 0.043 4.443 4.480 -0.134 0.000 0.171 45 M C -0.770 175.477 176.300 -0.088 0.000 0.944 45 M CA 0.313 55.562 55.300 -0.085 0.000 0.844 45 M CB 1.373 33.919 32.600 -0.090 0.000 2.871 45 M HN -0.430 7.857 8.290 -0.005 0.000 0.391 46 K N 5.296 125.629 120.400 -0.112 0.000 2.015 46 K HA -0.267 4.028 4.320 -0.042 0.000 0.216 46 K C 0.247 176.807 176.600 -0.067 0.000 1.052 46 K CA 2.314 58.555 56.287 -0.077 0.000 0.937 46 K CB 0.567 33.019 32.500 -0.081 0.000 0.719 46 K HN 0.312 8.477 8.250 -0.143 0.000 0.446 47 A N -5.893 116.870 122.820 -0.096 0.000 2.597 47 A HA 0.083 4.394 4.320 -0.015 0.000 0.292 47 A C -2.907 174.672 177.584 -0.007 0.000 1.057 47 A CA -0.171 51.843 52.037 -0.037 0.000 0.674 47 A CB 2.156 21.144 19.000 -0.021 0.000 1.278 47 A HN -0.737 7.307 8.150 -0.177 0.000 0.416 48 F N 2.467 122.340 119.950 -0.128 0.000 2.427 48 F HA 0.530 4.992 4.527 -0.108 0.000 0.348 48 F C -1.567 174.209 175.800 -0.040 0.000 1.125 48 F CA -1.006 56.943 58.000 -0.086 0.000 0.989 48 F CB 1.480 40.440 39.000 -0.068 0.000 1.165 48 F HN 0.088 8.458 8.300 0.116 0.000 0.442 49 H N 8.726 127.503 119.070 -0.488 0.000 2.492 49 H HA 0.461 4.903 4.556 -0.189 0.000 0.345 49 H C -1.810 173.249 175.328 -0.448 0.000 1.136 49 H CA -1.084 54.759 56.048 -0.341 0.000 1.202 49 H CB 3.534 33.190 29.762 -0.176 0.000 1.524 49 H HN 0.164 8.249 8.280 -0.325 0.000 0.506 50 W N 1.426 122.588 121.300 -0.229 0.000 3.033 50 W HA 0.485 5.051 4.660 -0.156 0.000 0.336 50 W C -2.417 174.109 176.519 0.013 0.000 1.173 50 W CA -2.110 55.148 57.345 -0.145 0.000 1.185 50 W CB 2.619 32.012 29.460 -0.111 0.000 1.425 50 W HN 0.224 8.438 8.180 0.056 0.000 0.536 51 G N -0.320 108.353 108.800 -0.212 0.000 2.692 51 G HA2 0.219 3.597 3.960 -0.971 0.000 0.291 51 G HA3 0.219 3.978 3.960 -0.335 0.000 0.291 51 G C -3.582 171.203 174.900 -0.192 0.000 1.423 51 G CA 0.094 44.893 45.100 -0.501 0.000 0.843 51 G HN 0.058 8.470 8.290 0.204 0.000 0.486 52 K N 0.145 120.367 120.400 -0.297 0.000 2.259 52 K HA 0.299 4.387 4.320 -0.387 0.000 0.252 52 K C -1.178 175.216 176.600 -0.344 0.000 0.936 52 K CA -1.668 54.456 56.287 -0.272 0.000 0.810 52 K CB 3.286 35.778 32.500 -0.014 0.000 1.143 52 K HN -0.065 7.945 8.250 -0.400 0.000 0.427 53 D N 4.812 124.922 120.400 -0.484 0.000 2.402 53 D HA -0.210 4.306 4.640 -0.206 0.000 0.268 53 D C -0.056 176.128 176.300 -0.193 0.000 1.294 53 D CA 0.334 54.171 54.000 -0.271 0.000 0.945 53 D CB -0.800 39.858 40.800 -0.236 0.000 1.112 53 D HN -0.037 7.804 8.370 -0.881 0.000 0.517 54 V N 3.236 123.065 119.914 -0.143 0.000 2.439 54 V HA -0.047 4.012 4.120 -0.101 0.000 0.271 54 V C 0.202 176.251 176.094 -0.074 0.000 1.040 54 V CA 0.208 62.446 62.300 -0.103 0.000 1.002 54 V CB 0.036 31.801 31.823 -0.097 0.000 1.000 54 V HN -0.182 7.923 8.190 -0.141 0.000 0.477 55 S N 4.012 119.673 115.700 -0.064 0.000 3.947 55 S HA -0.239 4.210 4.470 -0.034 0.000 0.616 55 S C -0.036 174.536 174.600 -0.047 0.000 0.658 55 S CA 0.158 58.334 58.200 -0.041 0.000 1.393 55 S CB 0.038 63.224 63.200 -0.024 0.000 0.805 55 S HN 0.390 8.661 8.310 -0.066 0.000 0.829 56 I N 3.025 123.546 120.570 -0.083 0.000 3.603 56 I HA -0.063 3.979 4.170 -0.214 0.000 0.297 56 I C 0.475 176.550 176.117 -0.070 0.000 1.269 56 I CA 0.550 61.742 61.300 -0.179 0.000 1.361 56 I CB 0.441 38.286 38.000 -0.258 0.000 1.063 56 I HN 0.365 8.530 8.210 -0.074 0.000 0.448 57 E N -1.754 118.444 120.200 -0.003 0.000 2.113 57 E HA -0.336 4.035 4.350 0.034 0.000 0.210 57 E C -0.108 176.561 176.600 0.115 0.000 1.040 57 E CA 2.538 58.964 56.400 0.042 0.000 0.847 57 E CB 0.043 29.758 29.700 0.026 0.000 0.755 57 E HN 0.360 8.673 8.360 -0.017 0.037 0.459 58 N N -5.242 113.538 118.700 0.134 0.000 2.708 58 N HA -0.079 4.784 4.740 0.204 0.000 0.257 58 N C -1.308 174.292 175.510 0.149 0.000 1.373 58 N CA -0.593 52.547 53.050 0.149 0.000 0.843 58 N CB 1.459 39.980 38.487 0.056 0.000 1.503 58 N HN -0.427 8.020 8.380 0.094 -0.011 0.504 59 L N -1.178 120.089 121.223 0.074 0.000 3.034 59 L HA -0.332 4.002 4.340 -0.011 0.000 0.710 59 L C -2.003 174.945 176.870 0.130 0.000 1.237 59 L CA 0.433 55.302 54.840 0.047 0.000 1.286 59 L CB -0.439 41.646 42.059 0.042 0.000 1.946 59 L HN 0.326 8.555 8.230 -0.002 0.000 0.918 60 H N -1.374 117.679 119.070 -0.029 0.000 3.060 60 H HA 0.163 4.708 4.556 -0.018 0.000 0.330 60 H C -1.887 173.364 175.328 -0.129 0.000 1.305 60 H CA -0.741 55.278 56.048 -0.049 0.000 1.209 60 H CB 0.850 30.599 29.762 -0.022 0.000 1.913 60 H HN -0.502 7.642 8.280 -0.227 0.000 0.534 61 Q N 0.027 119.676 119.800 -0.251 0.000 2.396 61 Q HA 0.072 4.217 4.340 -0.324 0.000 0.209 61 Q C 0.220 176.052 176.000 -0.279 0.000 0.906 61 Q CA -0.462 55.112 55.803 -0.381 0.000 0.927 61 Q CB 1.183 29.593 28.738 -0.547 0.000 1.069 61 Q HN 0.479 8.581 8.270 -0.279 0.000 0.523 62 G N -2.662 106.087 108.800 -0.085 0.000 2.188 62 G HA2 -0.194 3.936 3.960 0.284 0.000 0.112 62 G HA3 -0.194 3.773 3.960 0.013 0.000 0.112 62 G C -0.385 174.530 174.900 0.024 0.000 1.048 62 G CA -0.002 45.139 45.100 0.069 0.000 0.720 62 G HN -0.254 8.037 8.290 0.002 0.000 0.487 63 Y N -0.756 119.611 120.300 0.112 0.000 2.286 63 Y HA -0.281 4.291 4.550 0.035 0.000 0.293 63 Y C 1.376 177.325 175.900 0.081 0.000 1.124 63 Y CA 2.571 60.702 58.100 0.052 0.000 1.178 63 Y CB -0.017 38.451 38.460 0.014 0.000 1.010 63 Y HN 0.173 8.469 8.280 0.027 0.000 0.536 64 T N -5.844 108.840 114.554 0.216 0.000 12.532 64 T HA -0.559 3.817 4.350 0.043 0.000 0.419 64 T C -0.832 173.886 174.700 0.031 0.000 1.444 64 T CA 2.712 64.936 62.100 0.207 0.000 2.384 64 T CB -1.058 68.079 68.868 0.448 0.000 2.842 64 T HN 0.261 8.593 8.240 0.154 0.000 0.787 65 H N -0.511 118.627 119.070 0.115 0.000 2.947 65 H HA 0.375 4.947 4.556 0.026 0.000 0.290 65 H C -1.622 173.625 175.328 -0.136 0.000 1.430 65 H CA -0.201 55.858 56.048 0.020 0.000 1.189 65 H CB 4.417 34.234 29.762 0.092 0.000 1.875 65 H HN -0.112 8.286 8.280 0.319 0.073 0.568 66 I N -5.835 114.685 120.570 -0.085 0.000 2.722 66 I HA 0.469 4.575 4.170 -0.256 -0.090 0.292 66 I C -2.594 173.451 176.117 -0.120 0.000 1.267 66 I CA -0.478 60.711 61.300 -0.185 0.000 1.036 66 I CB 3.736 41.643 38.000 -0.156 0.000 1.281 66 I HN -0.303 7.924 8.210 0.028 0.000 0.423 67 F N 3.538 123.588 119.950 0.165 0.000 2.404 67 F HA 0.374 4.956 4.527 0.093 0.000 0.354 67 F C -0.464 175.463 175.800 0.212 0.000 1.122 67 F CA -2.291 55.815 58.000 0.177 0.000 1.080 67 F CB 1.293 40.469 39.000 0.293 0.000 1.131 67 F HN 0.672 8.913 8.300 0.078 0.105 0.471 68 E N 4.622 124.990 120.200 0.280 0.000 2.185 68 E HA 0.472 5.283 4.350 0.513 -0.153 0.261 68 E C -1.089 175.564 176.600 0.089 0.000 0.879 68 E CA -1.122 55.433 56.400 0.257 0.000 0.756 68 E CB 3.098 32.876 29.700 0.131 0.000 1.152 68 E HN -0.242 8.196 8.360 0.131 0.000 0.416 69 S N 4.509 120.251 115.700 0.070 0.000 2.473 69 S HA 0.463 4.802 4.470 -0.217 0.000 0.307 69 S C -0.592 173.551 174.600 -0.762 0.000 1.094 69 S CA -0.851 57.111 58.200 -0.395 0.000 1.070 69 S CB 2.443 65.227 63.200 -0.693 0.000 1.019 69 S HN 0.502 9.011 8.310 0.331 0.000 0.480 70 T N 8.253 122.412 114.554 -0.659 0.000 2.780 70 T HA 0.170 4.346 4.350 -0.290 0.000 0.294 70 T C -1.002 173.247 174.700 -0.751 0.000 0.949 70 T CA 1.611 63.420 62.100 -0.487 0.000 1.074 70 T CB 0.501 69.248 68.868 -0.200 0.000 0.910 70 T HN 0.367 8.333 8.240 -0.457 0.000 0.501 71 F N 5.088 124.998 119.950 -0.066 0.000 2.593 71 F HA 0.293 4.775 4.527 -0.075 0.000 0.320 71 F C 0.061 175.837 175.800 -0.039 0.000 1.060 71 F CA -1.721 56.237 58.000 -0.071 0.000 0.940 71 F CB 2.747 41.690 39.000 -0.095 0.000 1.268 71 F HN -0.450 7.858 8.300 0.015 0.000 0.475 72 E N -0.606 119.693 120.200 0.165 0.000 2.150 72 E HA -0.292 4.093 4.350 0.058 0.000 0.193 72 E C 0.049 176.695 176.600 0.077 0.000 0.985 72 E CA 2.400 58.852 56.400 0.086 0.000 0.814 72 E CB 0.512 30.251 29.700 0.066 0.000 0.752 72 E HN 0.418 8.895 8.360 0.195 0.000 0.466 73 S N -7.688 108.068 115.700 0.093 0.000 2.682 73 S HA 0.027 4.530 4.470 0.055 0.000 0.280 73 S C -1.428 173.181 174.600 0.015 0.000 1.207 73 S CA -0.200 58.030 58.200 0.051 0.000 0.987 73 S CB 0.681 63.898 63.200 0.028 0.000 1.263 73 S HN -0.822 7.556 8.310 0.129 0.010 0.494 74 K N 0.149 120.545 120.400 -0.007 0.000 2.217 74 K HA -0.052 4.224 4.320 -0.073 0.000 0.202 74 K C 1.150 177.718 176.600 -0.053 0.000 1.051 74 K CA 2.755 59.017 56.287 -0.041 0.000 0.952 74 K CB -0.109 32.380 32.500 -0.019 0.000 0.736 74 K HN 0.264 8.516 8.250 0.003 0.000 0.453 75 E N 0.040 120.226 120.200 -0.023 0.000 2.106 75 E HA -0.209 4.129 4.350 -0.020 0.000 0.192 75 E C 2.083 178.672 176.600 -0.019 0.000 0.984 75 E CA 2.571 58.962 56.400 -0.016 0.000 0.806 75 E CB -0.568 29.133 29.700 0.002 0.000 0.750 75 E HN 0.469 8.807 8.360 -0.008 0.017 0.458 76 A N -1.426 121.388 122.820 -0.010 0.000 1.969 76 A HA -0.175 4.168 4.320 0.039 0.000 0.218 76 A C 1.953 179.488 177.584 -0.083 0.000 1.169 76 A CA 2.719 54.767 52.037 0.018 0.000 0.635 76 A CB -0.734 18.329 19.000 0.104 0.000 0.810 76 A HN -0.001 8.064 8.150 0.003 0.086 0.445 77 V N -1.275 118.479 119.914 -0.266 0.000 2.469 77 V HA -0.551 2.977 4.120 -0.986 0.000 0.251 77 V C 0.761 176.728 176.094 -0.212 0.000 1.064 77 V CA 4.425 66.410 62.300 -0.526 0.000 1.066 77 V CB 0.156 31.656 31.823 -0.539 0.000 0.667 77 V HN -0.526 7.434 8.190 -0.205 0.107 0.461 78 A N -1.925 120.830 122.820 -0.108 0.000 1.933 78 A HA -0.275 4.012 4.320 -0.055 0.000 0.218 78 A C 2.246 179.822 177.584 -0.013 0.000 1.175 78 A CA 3.274 55.282 52.037 -0.049 0.000 0.628 78 A CB -0.983 18.001 19.000 -0.027 0.000 0.814 78 A HN -0.538 7.426 8.150 -0.097 0.128 0.444 79 E N -1.841 118.369 120.200 0.018 0.000 2.077 79 E HA -0.291 4.103 4.350 0.073 0.000 0.193 79 E C 1.560 178.233 176.600 0.123 0.000 0.989 79 E CA 2.646 59.095 56.400 0.082 0.000 0.800 79 E CB -0.142 29.622 29.700 0.107 0.000 0.746 79 E HN -0.469 7.782 8.360 0.004 0.111 0.452 80 Y N -1.427 118.824 120.300 -0.082 0.000 2.181 80 Y HA -0.305 4.178 4.550 -0.112 0.000 0.288 80 Y C 1.708 177.483 175.900 -0.209 0.000 1.146 80 Y CA 2.570 60.588 58.100 -0.136 0.000 1.164 80 Y CB 0.553 38.894 38.460 -0.199 0.000 0.982 80 Y HN -0.673 7.597 8.280 0.115 0.080 0.515 81 I N -3.122 117.329 120.570 -0.197 0.000 2.546 81 I HA -0.394 3.461 4.170 -0.525 0.000 0.255 81 I C 0.225 176.276 176.117 -0.109 0.000 1.163 81 I CA 2.301 63.450 61.300 -0.251 0.000 1.457 81 I CB 0.358 38.292 38.000 -0.109 0.000 1.092 81 I HN -0.189 7.980 8.210 -0.068 0.000 0.434 82 A N -2.924 119.875 122.820 -0.035 0.000 2.797 82 A HA 0.028 4.349 4.320 0.001 0.000 0.287 82 A C -0.992 176.617 177.584 0.041 0.000 1.369 82 A CA -0.751 51.291 52.037 0.008 0.000 0.968 82 A CB -0.614 18.393 19.000 0.011 0.000 1.069 82 A HN -0.547 7.366 8.150 -0.018 0.226 0.571 83 H N 0.844 119.867 119.070 -0.078 0.000 2.489 83 H HA 0.357 4.898 4.556 -0.025 0.000 0.343 83 H C -1.193 174.134 175.328 -0.002 0.000 1.086 83 H CA -1.838 54.181 56.048 -0.048 0.000 1.198 83 H CB 2.984 32.691 29.762 -0.090 0.000 1.490 83 H HN -0.764 7.441 8.280 0.030 0.092 0.504 84 P HA -0.033 4.381 4.420 -0.011 0.000 0.220 84 P C 0.272 177.583 177.300 0.017 0.000 1.152 84 P CA 1.791 64.859 63.100 -0.052 0.000 0.812 84 P CB 0.455 32.090 31.700 -0.108 0.000 0.792 85 A N -0.991 121.874 122.820 0.076 0.000 1.877 85 A HA -0.335 4.020 4.320 0.058 0.000 0.216 85 A C 1.649 179.291 177.584 0.097 0.000 1.186 85 A CA 3.226 55.338 52.037 0.125 0.000 0.620 85 A CB -1.012 18.125 19.000 0.229 0.000 0.822 85 A HN -0.351 7.813 8.150 0.023 0.000 0.443 86 H N -1.111 117.967 119.070 0.012 0.000 2.389 86 H HA -0.230 4.232 4.556 -0.157 0.000 0.299 86 H C 1.800 177.114 175.328 -0.024 0.000 1.081 86 H CA 3.275 59.255 56.048 -0.115 0.000 1.345 86 H CB -0.096 29.451 29.762 -0.359 0.000 1.393 86 H HN -0.233 8.243 8.280 0.327 0.000 0.520 87 V N 0.943 120.853 119.914 -0.007 0.000 2.343 87 V HA -0.582 3.448 4.120 -0.149 0.000 0.247 87 V C 1.529 177.585 176.094 -0.063 0.000 1.051 87 V CA 4.411 66.680 62.300 -0.052 0.000 1.036 87 V CB -0.007 31.841 31.823 0.042 0.000 0.654 87 V HN -0.353 7.835 8.190 0.137 0.084 0.451 88 E N 0.389 120.580 120.200 -0.014 0.000 2.085 88 E HA -0.367 3.970 4.350 -0.021 0.000 0.194 88 E C 2.319 178.914 176.600 -0.009 0.000 0.994 88 E CA 3.357 59.755 56.400 -0.004 0.000 0.801 88 E CB -0.342 29.370 29.700 0.019 0.000 0.743 88 E HN 0.219 8.399 8.360 0.009 0.186 0.453 89 F N -0.657 119.179 119.950 -0.190 0.000 2.206 89 F HA -0.253 4.159 4.527 -0.192 0.000 0.298 89 F C 1.187 176.894 175.800 -0.154 0.000 1.090 89 F CA 3.308 61.173 58.000 -0.225 0.000 1.323 89 F CB 0.138 38.925 39.000 -0.356 0.000 1.028 89 F HN -0.579 7.712 8.300 0.114 0.077 0.492 90 A N -0.034 122.752 122.820 -0.056 0.000 1.908 90 A HA -0.447 3.931 4.320 0.097 0.000 0.218 90 A C 1.846 179.434 177.584 0.007 0.000 1.181 90 A CA 3.541 55.551 52.037 -0.045 0.000 0.627 90 A CB -1.089 17.776 19.000 -0.225 0.000 0.818 90 A HN 0.569 8.427 8.150 -0.169 0.191 0.445 91 T N 1.033 115.566 114.554 -0.035 0.000 2.788 91 T HA -0.435 3.910 4.350 -0.008 0.000 0.268 91 T C 2.136 176.818 174.700 -0.030 0.000 1.044 91 T CA 4.759 66.844 62.100 -0.025 0.000 1.139 91 T CB -0.128 68.720 68.868 -0.034 0.000 0.867 91 T HN -0.070 8.136 8.240 -0.056 0.000 0.454 92 I N 1.253 121.767 120.570 -0.094 0.000 2.202 92 I HA -0.458 3.648 4.170 -0.106 0.000 0.242 92 I C 2.028 178.118 176.117 -0.046 0.000 1.091 92 I CA 3.825 65.035 61.300 -0.150 0.000 1.368 92 I CB 0.020 37.808 38.000 -0.353 0.000 1.058 92 I HN -0.780 7.256 8.210 -0.131 0.095 0.410 93 F N 1.480 121.323 119.950 -0.178 0.000 2.171 93 F HA -0.277 4.224 4.527 -0.043 0.000 0.300 93 F C 1.844 177.633 175.800 -0.018 0.000 1.090 93 F CA 1.191 59.152 58.000 -0.065 0.000 1.293 93 F CB -0.628 38.367 39.000 -0.008 0.000 1.013 93 F HN 0.474 8.616 8.300 0.028 0.175 0.486 94 L N -2.148 119.176 121.223 0.168 0.000 2.187 94 L HA -0.388 3.971 4.340 0.033 0.000 0.213 94 L C 2.477 179.391 176.870 0.073 0.000 1.100 94 L CA 2.651 57.533 54.840 0.070 0.000 0.765 94 L CB -0.589 41.489 42.059 0.032 0.000 0.904 94 L HN 0.504 8.615 8.230 0.133 0.199 0.437 95 G N -2.439 106.410 108.800 0.082 0.000 2.479 95 G HA2 -0.230 3.754 3.960 0.041 0.000 0.220 95 G HA3 -0.230 3.804 3.960 0.043 -0.048 0.220 95 G C 0.368 175.324 174.900 0.093 0.000 1.115 95 G CA 1.390 46.528 45.100 0.062 0.000 0.757 95 G HN -0.364 7.818 8.290 0.081 0.157 0.560 96 S N -1.036 114.761 115.700 0.161 0.000 2.606 96 S HA 0.140 4.688 4.470 0.131 0.000 0.156 96 S C -1.839 172.890 174.600 0.216 0.000 1.308 96 S CA 0.065 58.379 58.200 0.191 0.000 1.228 96 S CB 0.070 63.407 63.200 0.228 0.000 1.568 96 S HN 0.005 8.278 8.310 0.217 0.167 0.397 97 L N 2.541 123.811 121.223 0.079 0.000 2.341 97 L HA 0.246 4.500 4.340 -0.144 0.000 0.278 97 L C -1.581 175.260 176.870 -0.048 0.000 1.005 97 L CA -0.505 54.290 54.840 -0.075 0.000 0.818 97 L CB 3.191 45.137 42.059 -0.188 0.000 1.259 97 L HN -0.634 7.634 8.230 0.063 0.000 0.418 98 D N 6.020 126.377 120.400 -0.072 0.000 2.394 98 D HA 0.180 4.820 4.640 0.000 0.000 0.237 98 D C -0.729 175.546 176.300 -0.041 0.000 1.028 98 D CA 0.925 54.909 54.000 -0.026 0.000 0.937 98 D CB 1.522 42.323 40.800 0.003 0.000 1.072 98 D HN 0.546 8.832 8.370 -0.139 0.000 0.457 99 K N -2.747 117.617 120.400 -0.061 0.000 2.482 99 K HA 0.372 4.676 4.320 -0.026 0.000 0.257 99 K C -2.119 174.451 176.600 -0.050 0.000 0.969 99 K CA -0.967 55.300 56.287 -0.033 0.000 0.842 99 K CB 4.547 37.049 32.500 0.004 0.000 1.359 99 K HN -0.640 7.557 8.250 -0.089 0.000 0.441 100 V N -2.218 117.690 119.914 -0.009 0.000 2.653 100 V HA 0.598 4.903 4.120 0.014 -0.176 0.298 100 V C -1.777 174.350 176.094 0.055 0.000 1.097 100 V CA -0.642 61.666 62.300 0.013 0.000 0.908 100 V CB 2.124 33.941 31.823 -0.011 0.000 1.024 100 V HN 0.169 8.364 8.190 0.008 0.000 0.435 101 L N 7.740 129.005 121.223 0.070 0.000 2.385 101 L HA 0.466 4.845 4.340 0.064 0.000 0.273 101 L C -1.356 175.546 176.870 0.053 0.000 0.990 101 L CA -1.082 53.795 54.840 0.062 0.000 0.821 101 L CB 2.893 44.990 42.059 0.064 0.000 1.279 101 L HN 0.282 8.554 8.230 0.070 0.000 0.412 102 V N 4.014 123.965 119.914 0.061 0.000 2.394 102 V HA 0.152 4.277 4.120 0.009 0.000 0.282 102 V C -0.703 175.377 176.094 -0.024 0.000 1.031 102 V CA -0.387 61.941 62.300 0.046 0.000 0.881 102 V CB 1.094 33.014 31.823 0.162 0.000 0.982 102 V HN 0.149 8.380 8.190 0.068 0.000 0.451 103 I N 7.057 127.545 120.570 -0.136 0.000 2.722 103 I HA 0.253 4.405 4.170 -0.031 0.000 0.295 103 I C -1.959 174.091 176.117 -0.111 0.000 1.161 103 I CA -1.704 59.542 61.300 -0.090 0.000 1.032 103 I CB 5.138 43.092 38.000 -0.078 0.000 1.244 103 I HN 1.087 9.117 8.210 -0.299 0.000 0.421 104 D N 3.663 124.062 120.400 -0.002 0.000 2.217 104 D HA 0.136 4.813 4.640 0.062 0.000 0.243 104 D C -1.620 174.745 176.300 0.110 0.000 1.054 104 D CA -0.177 53.858 54.000 0.058 0.000 0.838 104 D CB 2.075 42.916 40.800 0.069 0.000 1.162 104 D HN 0.179 8.558 8.370 0.015 0.000 0.472 105 Y N 6.351 126.646 120.300 -0.008 0.000 2.326 105 Y HA 0.305 4.843 4.550 -0.021 0.000 0.329 105 Y C -2.653 173.247 175.900 -0.000 0.000 0.973 105 Y CA -1.553 56.536 58.100 -0.018 0.000 1.162 105 Y CB 2.936 41.370 38.460 -0.042 0.000 1.147 105 Y HN 1.173 9.432 8.280 0.162 0.118 0.456 106 K N 8.284 128.529 120.400 -0.258 0.000 2.324 106 K HA 0.413 4.371 4.320 -0.604 0.000 0.253 106 K C -1.929 174.518 176.600 -0.254 0.000 0.932 106 K CA -4.267 51.797 56.287 -0.372 0.000 0.799 106 K CB 2.777 35.187 32.500 -0.150 0.000 1.154 106 K HN 0.174 8.433 8.250 0.014 0.000 0.425 107 P HA 0.058 4.504 4.420 0.044 0.000 0.273 107 P C -1.221 176.060 177.300 -0.032 0.000 1.319 107 P CA -0.299 62.757 63.100 -0.074 0.000 0.885 107 P CB -0.443 31.209 31.700 -0.080 0.000 1.015 108 T N 3.877 118.436 114.554 0.009 0.000 2.947 108 T HA 0.116 4.462 4.350 -0.006 0.000 0.337 108 T C -0.295 174.414 174.700 0.014 0.000 1.139 108 T CA -0.933 61.171 62.100 0.006 0.000 0.992 108 T CB 0.241 69.114 68.868 0.009 0.000 1.043 108 T HN -0.032 8.235 8.240 0.043 0.000 0.498 109 S N 6.254 121.959 115.700 0.008 0.000 2.584 109 S HA 0.102 4.580 4.470 0.013 0.000 0.273 109 S C -0.751 173.852 174.600 0.007 0.000 1.311 109 S CA -0.078 58.127 58.200 0.009 0.000 1.034 109 S CB 0.829 64.032 63.200 0.006 0.000 0.939 109 S HN 0.287 8.598 8.310 0.002 0.000 0.513 110 V N 2.293 122.210 119.914 0.007 0.000 2.547 110 V HA 0.139 4.262 4.120 0.005 0.000 0.299 110 V C -0.323 175.773 176.094 0.004 0.000 1.040 110 V CA -0.687 61.616 62.300 0.005 0.000 0.913 110 V CB 1.940 33.767 31.823 0.005 0.000 0.992 110 V HN 0.047 8.241 8.190 0.007 0.000 0.449 111 S N 4.053 119.755 115.700 0.003 0.000 2.488 111 S HA 0.026 4.497 4.470 0.002 0.000 0.278 111 S C -0.599 174.003 174.600 0.002 0.000 1.259 111 S CA 0.498 58.700 58.200 0.003 0.000 1.061 111 S CB 0.177 63.378 63.200 0.003 0.000 0.910 111 S HN 0.053 8.365 8.310 0.004 0.000 0.491 112 L N 0.000 121.224 121.223 0.001 0.000 2.949 112 L HA 0.000 4.341 4.340 0.001 0.000 0.249 112 L CA 0.000 54.840 54.840 0.001 0.000 0.813 112 L CB 0.000 42.059 42.059 0.000 0.000 0.961 112 L HN 0.000 8.231 8.230 0.001 0.000 0.502