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 2rpb_1_A DATA FIRST_RESID 62 DATA SEQUENCE GSDHVDLREH VIDVPPQEVI CKDNVVVTVD AVVYYQVIDP VKAVYNVSDF DATA SEQUENCE LMAIVKLAQT NLRAIIGEME LDETLSGRDI INARLREELD KITDRWGVKI DATA SEQUENCE TRVEIQRIDP PKD 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G C 0.000 174.901 174.900 0.001 0.000 0.946 62 G CA 0.000 45.101 45.100 0.001 0.000 0.502 63 S N -0.384 115.316 115.700 0.001 0.000 2.605 63 S HA 0.182 4.646 4.470 -0.010 0.000 0.279 63 S C -0.786 173.811 174.600 -0.005 0.000 1.166 63 S CA -0.480 57.720 58.200 0.001 0.000 0.975 63 S CB 1.956 65.168 63.200 0.020 0.000 1.111 63 S HN 0.181 8.492 8.310 0.001 0.000 0.465 64 D N 3.488 123.861 120.400 -0.045 0.000 2.126 64 D HA -0.231 4.379 4.640 -0.050 0.000 0.190 64 D C -0.463 175.821 176.300 -0.027 0.000 1.001 64 D CA 1.503 55.455 54.000 -0.080 0.000 0.841 64 D CB 0.309 40.998 40.800 -0.184 0.000 0.949 64 D HN 0.205 8.540 8.370 -0.058 0.000 0.446 65 H N -0.186 118.880 119.070 -0.007 0.000 2.955 65 H HA -0.116 4.435 4.556 -0.008 0.000 0.290 65 H C -0.568 174.753 175.328 -0.010 0.000 1.047 65 H CA -0.240 55.803 56.048 -0.009 0.000 1.484 65 H CB 0.297 30.053 29.762 -0.010 0.000 1.501 65 H HN 0.104 8.351 8.280 -0.055 0.000 0.521 66 V N 0.187 120.174 119.914 0.123 0.000 2.804 66 V HA 0.151 4.300 4.120 0.047 0.000 0.360 66 V C -1.460 174.646 176.094 0.020 0.000 1.282 66 V CA -1.111 61.220 62.300 0.053 0.000 1.274 66 V CB 0.353 32.197 31.823 0.036 0.000 1.415 66 V HN 0.098 8.373 8.190 0.141 0.000 0.610 67 D N 2.208 122.606 120.400 -0.002 0.000 2.329 67 D HA 0.167 4.788 4.640 -0.032 0.000 0.232 67 D C -0.059 176.203 176.300 -0.063 0.000 1.088 67 D CA 0.137 54.110 54.000 -0.045 0.000 0.835 67 D CB 0.952 41.700 40.800 -0.087 0.000 1.078 67 D HN -0.210 8.103 8.370 0.012 0.064 0.495 68 L N 4.733 125.921 121.223 -0.059 0.000 2.939 68 L HA 0.097 4.392 4.340 -0.074 0.000 0.239 68 L C -0.766 176.033 176.870 -0.119 0.000 1.325 68 L CA -1.256 53.540 54.840 -0.074 0.000 1.170 68 L CB -2.114 39.917 42.059 -0.047 0.000 1.538 68 L HN 0.232 8.435 8.230 -0.045 0.000 0.452 69 R N 0.485 120.892 120.500 -0.155 0.000 2.502 69 R HA -0.180 4.061 4.340 -0.165 0.000 0.292 69 R C -0.552 175.494 176.300 -0.424 0.000 0.998 69 R CA 0.113 56.076 56.100 -0.227 0.000 1.056 69 R CB 0.854 31.033 30.300 -0.201 0.000 0.939 69 R HN -0.763 7.317 8.270 -0.134 0.110 0.411 70 E N 3.053 123.010 120.200 -0.404 0.000 2.235 70 E HA 0.366 4.410 4.350 -0.681 -0.102 0.265 70 E C -1.391 174.793 176.600 -0.694 0.000 0.940 70 E CA -1.578 54.508 56.400 -0.524 0.000 0.819 70 E CB 2.474 32.090 29.700 -0.140 0.000 1.206 70 E HN 0.021 8.234 8.360 -0.246 0.000 0.409 71 H N -0.391 118.326 119.070 -0.589 0.000 2.679 71 H HA 0.357 4.660 4.556 -0.421 0.000 0.367 71 H C -1.237 173.734 175.328 -0.596 0.000 1.162 71 H CA -1.263 54.430 56.048 -0.592 0.000 1.181 71 H CB 3.104 32.482 29.762 -0.641 0.000 1.693 71 H HN 0.771 8.369 8.280 -0.959 0.107 0.538 72 V N 1.757 121.455 119.914 -0.359 0.000 2.612 72 V HA 0.364 4.303 4.120 -0.551 -0.150 0.301 72 V C -0.973 175.133 176.094 0.020 0.000 1.046 72 V CA -2.044 60.023 62.300 -0.389 0.000 0.946 72 V CB 1.946 33.476 31.823 -0.488 0.000 1.003 72 V HN 0.250 8.302 8.190 -0.231 0.000 0.459 73 I N 6.164 126.808 120.570 0.124 0.000 2.377 73 I HA 0.090 4.377 4.170 0.194 0.000 0.293 73 I C -1.345 174.826 176.117 0.089 0.000 0.987 73 I CA -0.769 60.631 61.300 0.168 0.000 1.185 73 I CB 1.792 39.908 38.000 0.194 0.000 1.341 73 I HN 0.849 9.020 8.210 0.106 0.103 0.455 74 D N 8.318 128.757 120.400 0.066 0.000 2.347 74 D HA 0.130 4.798 4.640 0.047 0.000 0.235 74 D C -0.986 175.333 176.300 0.031 0.000 1.149 74 D CA -0.807 53.220 54.000 0.044 0.000 0.850 74 D CB 0.061 40.881 40.800 0.033 0.000 1.061 74 D HN 0.254 8.668 8.370 0.074 0.000 0.487 75 V N 3.576 123.509 119.914 0.031 0.000 2.448 75 V HA 0.366 4.492 4.120 0.009 0.000 0.295 75 V C -2.109 173.995 176.094 0.017 0.000 1.025 75 V CA -4.789 57.522 62.300 0.018 0.000 0.859 75 V CB 3.690 35.523 31.823 0.018 0.000 0.988 75 V HN -0.101 8.113 8.190 0.041 0.000 0.431 76 P HA 0.275 4.702 4.420 0.012 0.000 0.272 76 P C -1.853 175.453 177.300 0.010 0.000 1.223 76 P CA -1.638 61.468 63.100 0.010 0.000 0.784 76 P CB -0.991 30.713 31.700 0.005 0.000 0.923 77 P HA 0.056 4.631 4.420 0.011 -0.148 0.272 77 P C -1.236 176.068 177.300 0.006 0.000 1.240 77 P CA -0.688 62.418 63.100 0.010 0.000 0.791 77 P CB 1.433 33.139 31.700 0.010 0.000 0.978 78 Q N 0.093 119.896 119.800 0.006 0.000 2.263 78 Q HA 0.187 4.528 4.340 0.003 0.000 0.266 78 Q C -1.167 174.835 176.000 0.004 0.000 1.002 78 Q CA -0.678 55.127 55.803 0.004 0.000 0.790 78 Q CB 3.089 31.829 28.738 0.003 0.000 1.272 78 Q HN -0.060 8.214 8.270 0.007 0.000 0.435 79 E N 7.790 127.992 120.200 0.003 0.000 2.159 79 E HA 0.185 4.756 4.350 0.004 -0.218 0.272 79 E C -0.617 175.984 176.600 0.002 0.000 1.138 79 E CA 0.483 56.885 56.400 0.003 0.000 0.915 79 E CB -0.117 29.584 29.700 0.003 0.000 1.028 79 E HN 0.273 8.634 8.360 0.003 0.000 0.423 80 V N 5.006 124.921 119.914 0.002 0.000 2.604 80 V HA 0.298 4.419 4.120 0.001 0.000 0.305 80 V C -0.776 175.319 176.094 0.002 0.000 1.043 80 V CA -1.419 60.883 62.300 0.002 0.000 0.888 80 V CB 3.440 35.264 31.823 0.002 0.000 0.995 80 V HN -0.471 7.721 8.190 0.003 0.000 0.429 81 I N 5.583 126.154 120.570 0.001 0.000 2.483 81 I HA -0.251 3.920 4.170 0.001 0.000 0.291 81 I C 0.491 176.609 176.117 0.001 0.000 1.112 81 I CA 0.011 61.311 61.300 0.001 0.000 1.350 81 I CB -1.373 36.627 38.000 0.001 0.000 1.419 81 I HN 0.220 8.431 8.210 0.001 0.000 0.523 82 C N 6.650 125.951 119.300 0.002 0.000 2.912 82 C HA -0.331 4.227 4.460 0.002 -0.098 0.308 82 C C 1.651 176.641 174.990 0.001 0.000 1.391 82 C CA 2.183 61.202 59.018 0.002 0.000 2.018 82 C CB 0.705 28.446 27.740 0.002 0.000 2.286 82 C HN 0.248 8.384 8.230 0.002 0.095 0.729 83 K N 0.720 121.121 120.400 0.001 0.000 2.057 83 K HA -0.173 4.147 4.320 0.000 0.000 0.206 83 K C 1.521 178.121 176.600 0.001 0.000 1.050 83 K CA 2.250 58.537 56.287 0.001 0.000 0.935 83 K CB 0.109 32.610 32.500 0.000 0.000 0.715 83 K HN -0.062 8.249 8.250 0.001 -0.061 0.439 84 D N -1.184 119.217 120.400 0.001 0.000 2.663 84 D HA 0.051 4.692 4.640 0.001 0.000 0.243 84 D C -1.260 175.040 176.300 0.001 0.000 1.218 84 D CA -0.686 53.315 54.000 0.001 0.000 0.846 84 D CB -1.045 39.755 40.800 0.001 0.000 1.014 84 D HN -0.258 8.112 8.370 0.001 0.000 0.476 85 N N -2.562 116.139 118.700 0.001 0.000 2.714 85 N HA -0.394 4.347 4.740 0.001 0.000 0.252 85 N C -2.101 173.409 175.510 0.001 0.000 1.014 85 N CA 1.136 54.187 53.050 0.001 0.000 0.735 85 N CB -0.968 37.520 38.487 0.001 0.000 0.924 85 N HN -0.797 7.456 8.380 0.001 0.127 0.540 86 V N -1.041 118.874 119.914 0.001 0.000 2.334 86 V HA 0.145 4.266 4.120 0.002 0.000 0.281 86 V C -1.378 174.717 176.094 0.002 0.000 1.016 86 V CA -0.560 61.741 62.300 0.002 0.000 0.832 86 V CB 0.773 32.597 31.823 0.002 0.000 0.999 86 V HN -0.304 7.887 8.190 0.001 0.000 0.439 87 V N 9.279 129.194 119.914 0.002 0.000 2.439 87 V HA -0.070 4.051 4.120 0.002 0.000 0.271 87 V C -1.528 174.567 176.094 0.003 0.000 1.040 87 V CA -0.023 62.278 62.300 0.002 0.000 1.002 87 V CB -0.087 31.737 31.823 0.002 0.000 1.000 87 V HN 0.585 8.776 8.190 0.002 0.000 0.477 88 V N 3.325 123.241 119.914 0.003 0.000 3.181 88 V HA 0.524 4.646 4.120 0.004 0.000 0.308 88 V C -1.864 174.233 176.094 0.005 0.000 1.214 88 V CA -2.798 59.504 62.300 0.004 0.000 1.053 88 V CB 3.285 35.111 31.823 0.004 0.000 1.069 88 V HN -0.396 7.796 8.190 0.003 0.000 0.441 89 T N 3.425 117.982 114.554 0.006 0.000 2.788 89 T HA 0.264 4.618 4.350 0.006 0.000 0.296 89 T C -1.514 173.191 174.700 0.008 0.000 1.009 89 T CA -0.286 61.818 62.100 0.007 0.000 0.949 89 T CB 0.096 68.968 68.868 0.007 0.000 0.946 89 T HN -0.115 8.128 8.240 0.006 0.000 0.453 90 V N 5.319 125.238 119.914 0.009 0.000 2.837 90 V HA 0.154 4.281 4.120 0.011 0.000 0.310 90 V C -2.837 173.265 176.094 0.014 0.000 1.059 90 V CA -1.726 60.581 62.300 0.011 0.000 1.004 90 V CB 1.491 33.320 31.823 0.010 0.000 1.045 90 V HN -0.278 7.916 8.190 0.008 0.000 0.465 91 D N 0.138 120.549 120.400 0.018 0.000 2.747 91 D HA 0.190 4.843 4.640 0.022 0.000 0.218 91 D C -2.799 173.519 176.300 0.030 0.000 1.230 91 D CA -0.313 53.700 54.000 0.023 0.000 0.774 91 D CB 2.381 43.194 40.800 0.022 0.000 1.667 91 D HN 0.019 8.400 8.370 0.018 0.000 0.499 92 A N -0.555 122.288 122.820 0.038 0.000 2.568 92 A HA 0.958 5.391 4.320 0.052 -0.082 0.291 92 A C -2.647 174.981 177.584 0.072 0.000 1.159 92 A CA -0.581 51.487 52.037 0.052 0.000 0.679 92 A CB 3.542 22.570 19.000 0.048 0.000 1.285 92 A HN 0.218 8.390 8.150 0.036 0.000 0.428 93 V N -7.684 112.293 119.914 0.105 0.000 2.960 93 V HA 0.774 4.965 4.120 0.117 0.000 0.315 93 V C -1.682 174.534 176.094 0.203 0.000 1.087 93 V CA -3.160 59.230 62.300 0.149 0.000 0.982 93 V CB 3.075 35.012 31.823 0.191 0.000 1.039 93 V HN 0.445 8.697 8.190 0.103 0.000 0.437 94 V N -0.060 119.998 119.914 0.240 0.000 2.709 94 V HA 0.320 4.624 4.120 0.307 0.000 0.308 94 V C -1.508 174.835 176.094 0.415 0.000 1.062 94 V CA -1.324 61.158 62.300 0.304 0.000 0.901 94 V CB 3.798 35.746 31.823 0.209 0.000 1.003 94 V HN -0.233 8.075 8.190 0.196 0.000 0.425 95 Y N 5.731 126.143 120.300 0.187 0.000 2.453 95 Y HA 0.839 5.688 4.550 0.181 -0.190 0.326 95 Y C -0.318 175.763 175.900 0.302 0.000 1.186 95 Y CA -1.914 56.294 58.100 0.181 0.000 1.200 95 Y CB 2.982 41.484 38.460 0.070 0.000 1.247 95 Y HN 0.334 8.927 8.280 0.522 0.000 0.482 96 Y N -5.500 114.930 120.300 0.216 0.000 2.702 96 Y HA 0.623 5.516 4.550 0.144 -0.257 0.336 96 Y C -3.142 172.741 175.900 -0.028 0.000 1.203 96 Y CA -1.622 56.557 58.100 0.132 0.000 1.072 96 Y CB 3.191 41.780 38.460 0.215 0.000 1.327 96 Y HN 0.531 8.791 8.280 -0.034 0.000 0.456 97 Q N -1.477 118.351 119.800 0.046 0.000 2.295 97 Q HA 0.316 4.409 4.340 -0.411 0.000 0.268 97 Q C -2.109 173.910 176.000 0.031 0.000 1.010 97 Q CA -1.103 54.618 55.803 -0.136 0.000 0.856 97 Q CB 4.183 32.830 28.738 -0.151 0.000 1.349 97 Q HN -0.062 8.358 8.270 0.249 0.000 0.412 98 V N 5.090 125.009 119.914 0.010 0.000 2.377 98 V HA -0.166 3.973 4.120 0.032 0.000 0.254 98 V C 0.460 176.555 176.094 0.000 0.000 1.060 98 V CA 0.389 62.700 62.300 0.017 0.000 1.068 98 V CB -1.784 30.037 31.823 -0.003 0.000 1.113 98 V HN 0.550 8.708 8.190 -0.053 0.000 0.484 99 I N 3.224 123.806 120.570 0.020 0.000 2.716 99 I HA 0.094 4.268 4.170 0.005 0.000 0.259 99 I C 0.066 176.197 176.117 0.024 0.000 1.172 99 I CA 0.678 61.989 61.300 0.018 0.000 1.478 99 I CB 0.558 38.574 38.000 0.027 0.000 1.104 99 I HN -0.393 7.839 8.210 0.037 0.000 0.439 100 D N 2.091 122.511 120.400 0.033 0.000 2.420 100 D HA 0.464 5.122 4.640 0.030 0.000 0.255 100 D C -1.368 174.948 176.300 0.026 0.000 1.185 100 D CA -3.150 50.872 54.000 0.037 0.000 0.904 100 D CB 2.294 43.129 40.800 0.057 0.000 1.102 100 D HN -0.662 7.732 8.370 0.040 0.000 0.534 101 P HA -0.056 4.339 4.420 -0.042 0.000 0.217 101 P C -0.048 177.252 177.300 -0.001 0.000 1.151 101 P CA 1.433 64.526 63.100 -0.011 0.000 0.828 101 P CB -0.066 31.633 31.700 -0.002 0.000 0.788 102 V N -6.551 113.374 119.914 0.019 0.000 2.828 102 V HA -0.104 4.028 4.120 0.020 0.000 0.260 102 V C 0.715 176.838 176.094 0.049 0.000 1.101 102 V CA 1.817 64.134 62.300 0.028 0.000 1.123 102 V CB -0.920 30.921 31.823 0.030 0.000 0.704 102 V HN -0.159 8.049 8.190 0.021 -0.006 0.493 103 K N -1.264 119.176 120.400 0.068 0.000 2.329 103 K HA 0.102 4.496 4.320 0.122 0.000 0.198 103 K C 0.442 177.149 176.600 0.179 0.000 1.085 103 K CA 0.962 57.325 56.287 0.126 0.000 0.961 103 K CB 1.499 34.086 32.500 0.145 0.000 0.971 103 K HN -0.071 8.211 8.250 0.054 -0.000 0.502 104 A N 0.470 123.330 122.820 0.067 0.000 2.929 104 A HA 0.202 4.526 4.320 0.007 0.000 0.279 104 A C -0.259 177.091 177.584 -0.391 0.000 1.418 104 A CA -0.502 51.420 52.037 -0.191 0.000 1.035 104 A CB -0.623 18.228 19.000 -0.248 0.000 1.047 104 A HN -0.276 7.818 8.150 0.035 0.077 0.609 105 V N -1.129 118.716 119.914 -0.114 0.000 3.592 105 V HA -0.175 3.870 4.120 -0.125 0.000 0.272 105 V C 0.109 176.156 176.094 -0.077 0.000 1.228 105 V CA 1.335 63.581 62.300 -0.090 0.000 1.173 105 V CB -0.978 30.844 31.823 -0.002 0.000 0.873 105 V HN -0.710 7.398 8.190 0.034 0.102 0.476 106 Y N -3.816 116.458 120.300 -0.042 0.000 2.627 106 Y HA 0.144 4.658 4.550 -0.059 0.000 0.339 106 Y C -0.592 175.274 175.900 -0.058 0.000 1.137 106 Y CA -2.430 55.629 58.100 -0.069 0.000 1.361 106 Y CB -2.014 36.367 38.460 -0.132 0.000 1.180 106 Y HN -0.474 7.453 8.280 -0.405 0.110 0.512 107 N N -2.661 115.919 118.700 -0.200 0.000 2.716 107 N HA -0.359 4.289 4.740 -0.152 0.000 0.250 107 N C -0.605 174.816 175.510 -0.149 0.000 1.033 107 N CA 0.771 53.736 53.050 -0.142 0.000 0.727 107 N CB -1.929 36.535 38.487 -0.038 0.000 0.950 107 N HN 0.142 8.269 8.380 -0.210 0.127 0.541 108 V N -10.988 108.660 119.914 -0.442 0.000 4.773 108 V HA -0.436 3.449 4.120 -0.391 0.000 0.227 108 V C -1.232 174.954 176.094 0.153 0.000 0.653 108 V CA 1.276 63.446 62.300 -0.217 0.000 0.744 108 V CB -1.870 29.884 31.823 -0.115 0.000 0.646 108 V HN -0.345 7.331 8.190 -0.841 0.009 0.869 109 S N 0.598 116.446 115.700 0.247 0.000 2.444 109 S HA -0.047 4.496 4.470 0.122 0.000 0.223 109 S C 0.927 175.592 174.600 0.109 0.000 1.054 109 S CA 2.993 61.285 58.200 0.154 0.000 0.947 109 S CB 1.515 64.768 63.200 0.087 0.000 0.850 109 S HN -0.229 8.286 8.310 0.367 0.015 0.527 110 D N 1.565 121.982 120.400 0.028 0.000 2.123 110 D HA -0.317 4.202 4.640 -0.203 0.000 0.196 110 D C 1.723 177.842 176.300 -0.301 0.000 0.992 110 D CA 4.219 58.050 54.000 -0.283 0.000 0.833 110 D CB -0.102 40.291 40.800 -0.679 0.000 0.954 110 D HN -0.242 8.231 8.370 0.172 0.000 0.455 111 F N -1.047 118.717 119.950 -0.310 0.000 2.171 111 F HA -0.355 4.120 4.527 -0.087 0.000 0.300 111 F C 0.894 176.683 175.800 -0.019 0.000 1.090 111 F CA 3.364 61.314 58.000 -0.084 0.000 1.293 111 F CB 0.048 39.145 39.000 0.160 0.000 1.013 111 F HN -0.046 8.373 8.300 0.216 0.010 0.486 112 L N -1.013 120.284 121.223 0.124 0.000 1.948 112 L HA -0.528 3.773 4.340 -0.064 0.000 0.212 112 L C 1.849 178.656 176.870 -0.106 0.000 1.074 112 L CA 3.364 58.209 54.840 0.009 0.000 0.753 112 L CB -0.107 42.032 42.059 0.134 0.000 0.888 112 L HN -0.958 7.341 8.230 0.298 0.110 0.432 113 M N -3.786 115.778 119.600 -0.060 0.000 2.159 113 M HA -0.441 4.011 4.480 -0.048 0.000 0.263 113 M C 2.077 178.326 176.300 -0.085 0.000 1.063 113 M CA 3.367 58.630 55.300 -0.063 0.000 1.110 113 M CB -0.709 31.861 32.600 -0.050 0.000 1.374 113 M HN -0.633 7.641 8.290 -0.027 0.000 0.411 114 A N 1.002 123.757 122.820 -0.109 0.000 1.835 114 A HA -0.294 4.013 4.320 -0.021 0.000 0.215 114 A C 1.738 179.278 177.584 -0.074 0.000 1.199 114 A CA 2.988 54.998 52.037 -0.045 0.000 0.615 114 A CB -0.763 18.266 19.000 0.048 0.000 0.838 114 A HN 0.324 8.275 8.150 -0.136 0.117 0.444 115 I N -0.686 119.746 120.570 -0.229 0.000 2.074 115 I HA -0.570 3.466 4.170 -0.223 0.000 0.238 115 I C 2.076 178.100 176.117 -0.156 0.000 1.037 115 I CA 3.080 64.199 61.300 -0.301 0.000 1.301 115 I CB -1.417 36.183 38.000 -0.668 0.000 1.016 115 I HN 0.199 8.081 8.210 -0.348 0.119 0.400 116 V N -0.737 119.095 119.914 -0.137 0.000 2.250 116 V HA -0.609 3.481 4.120 -0.050 0.000 0.253 116 V C 2.143 178.210 176.094 -0.045 0.000 1.065 116 V CA 4.385 66.645 62.300 -0.066 0.000 1.039 116 V CB -1.098 30.698 31.823 -0.046 0.000 0.647 116 V HN -0.508 7.574 8.190 -0.180 0.000 0.446 117 K N -1.166 119.207 120.400 -0.044 0.000 2.032 117 K HA -0.362 3.946 4.320 -0.021 0.000 0.209 117 K C 2.845 179.431 176.600 -0.023 0.000 1.048 117 K CA 3.226 59.498 56.287 -0.026 0.000 0.927 117 K CB -0.212 32.275 32.500 -0.021 0.000 0.712 117 K HN -0.785 7.431 8.250 -0.056 0.000 0.441 118 L N -1.168 120.038 121.223 -0.029 0.000 1.961 118 L HA -0.387 3.943 4.340 -0.018 0.000 0.210 118 L C 1.993 178.847 176.870 -0.026 0.000 1.072 118 L CA 3.101 57.924 54.840 -0.027 0.000 0.749 118 L CB -0.410 41.626 42.059 -0.039 0.000 0.889 118 L HN 0.176 8.201 8.230 -0.038 0.182 0.432 119 A N -2.051 120.750 122.820 -0.031 0.000 1.954 119 A HA -0.535 3.776 4.320 -0.014 0.000 0.222 119 A C 2.348 179.926 177.584 -0.010 0.000 1.199 119 A CA 3.192 55.218 52.037 -0.017 0.000 0.657 119 A CB -1.132 17.861 19.000 -0.012 0.000 0.823 119 A HN 0.444 8.566 8.150 -0.046 0.000 0.463 120 Q N -3.457 116.337 119.800 -0.011 0.000 2.061 120 Q HA -0.370 3.968 4.340 -0.004 0.000 0.204 120 Q C 2.965 178.961 176.000 -0.007 0.000 0.984 120 Q CA 3.248 59.046 55.803 -0.007 0.000 0.846 120 Q CB -0.520 28.214 28.738 -0.008 0.000 0.902 120 Q HN -0.304 7.940 8.270 -0.016 0.016 0.421 121 T N 2.653 117.201 114.554 -0.009 0.000 2.732 121 T HA -0.377 3.969 4.350 -0.007 0.000 0.261 121 T C 1.874 176.568 174.700 -0.009 0.000 1.040 121 T CA 4.412 66.507 62.100 -0.009 0.000 1.145 121 T CB -0.251 68.610 68.868 -0.010 0.000 0.866 121 T HN 0.160 8.299 8.240 -0.012 0.094 0.427 122 N N 2.067 120.760 118.700 -0.011 0.000 2.013 122 N HA -0.300 4.434 4.740 -0.011 0.000 0.195 122 N C 2.669 178.175 175.510 -0.005 0.000 1.051 122 N CA 3.068 56.112 53.050 -0.010 0.000 0.851 122 N CB -0.132 38.348 38.487 -0.013 0.000 1.044 122 N HN -0.317 8.055 8.380 -0.014 0.000 0.422 123 L N -2.086 119.135 121.223 -0.003 0.000 2.051 123 L HA -0.328 4.013 4.340 0.002 0.000 0.214 123 L C 1.394 178.264 176.870 0.000 0.000 1.076 123 L CA 3.423 58.263 54.840 0.001 0.000 0.758 123 L CB -1.174 40.888 42.059 0.004 0.000 0.890 123 L HN 0.336 8.458 8.230 -0.004 0.105 0.433 124 R N -1.257 119.242 120.500 -0.001 0.000 2.117 124 R HA -0.596 3.744 4.340 -0.000 0.000 0.243 124 R C 1.479 177.778 176.300 -0.002 0.000 1.143 124 R CA 3.305 59.404 56.100 -0.001 0.000 0.968 124 R CB -0.256 30.042 30.300 -0.003 0.000 0.863 124 R HN -0.478 7.782 8.270 -0.002 0.008 0.444 125 A N -2.206 120.612 122.820 -0.003 0.000 1.841 125 A HA -0.233 4.086 4.320 -0.003 0.000 0.214 125 A C 2.301 179.884 177.584 -0.002 0.000 1.195 125 A CA 2.685 54.720 52.037 -0.003 0.000 0.611 125 A CB -0.645 18.352 19.000 -0.005 0.000 0.835 125 A HN -0.286 7.726 8.150 -0.004 0.135 0.443 126 I N -2.088 118.481 120.570 -0.001 0.000 2.162 126 I HA -0.411 3.758 4.170 -0.001 0.000 0.238 126 I C 2.190 178.307 176.117 0.001 0.000 1.076 126 I CA 3.703 65.003 61.300 0.000 0.000 1.353 126 I CB 0.145 38.146 38.000 0.001 0.000 1.063 126 I HN -0.917 7.292 8.210 -0.001 0.000 0.408 127 I N -1.254 119.317 120.570 0.002 0.000 2.185 127 I HA -0.463 3.709 4.170 0.004 0.000 0.246 127 I C 2.074 178.193 176.117 0.002 0.000 1.088 127 I CA 2.091 63.393 61.300 0.003 0.000 1.347 127 I CB -1.929 36.073 38.000 0.004 0.000 1.041 127 I HN 0.435 8.562 8.210 0.002 0.084 0.415 128 G N -3.338 105.463 108.800 0.001 0.000 2.507 128 G HA2 -0.264 3.696 3.960 0.001 0.000 0.221 128 G HA3 -0.264 3.800 3.960 -0.000 -0.104 0.221 128 G C -0.683 174.217 174.900 0.001 0.000 1.119 128 G CA 1.005 46.106 45.100 0.001 0.000 0.751 128 G HN -0.455 7.720 8.290 0.001 0.115 0.574 129 E N -0.099 120.102 120.200 0.001 0.000 2.182 129 E HA 0.179 4.529 4.350 0.000 0.000 0.258 129 E C -1.932 174.669 176.600 0.001 0.000 0.879 129 E CA -0.847 55.553 56.400 0.000 0.000 0.754 129 E CB 0.632 30.332 29.700 -0.000 0.000 1.162 129 E HN -0.080 8.131 8.360 0.001 0.149 0.419 130 M N 0.918 120.519 119.600 0.001 0.000 3.493 130 M HA 0.062 4.543 4.480 0.001 0.000 0.300 130 M C -2.354 173.947 176.300 0.002 0.000 1.288 130 M CA -0.098 55.203 55.300 0.002 0.000 0.867 130 M CB 4.466 37.067 32.600 0.002 0.000 1.735 130 M HN 0.154 8.553 8.290 0.001 -0.108 0.518 131 E N -0.230 119.971 120.200 0.002 0.000 2.210 131 E HA 0.377 4.728 4.350 0.002 0.000 0.266 131 E C -0.214 176.387 176.600 0.002 0.000 0.883 131 E CA -1.555 54.846 56.400 0.002 0.000 0.761 131 E CB 1.938 31.639 29.700 0.001 0.000 1.156 131 E HN 0.329 8.690 8.360 0.002 0.000 0.412 132 L N 4.921 126.145 121.223 0.002 0.000 2.198 132 L HA -0.447 3.895 4.340 0.003 0.000 0.218 132 L C 0.322 177.194 176.870 0.003 0.000 1.084 132 L CA 3.557 58.398 54.840 0.003 0.000 0.779 132 L CB 0.164 42.225 42.059 0.002 0.000 0.890 132 L HN 0.562 8.794 8.230 0.002 0.000 0.439 133 D N -3.293 117.108 120.400 0.002 0.000 2.320 133 D HA -0.180 4.462 4.640 0.002 0.000 0.228 133 D C 2.193 178.494 176.300 0.002 0.000 0.978 133 D CA 2.874 56.875 54.000 0.002 0.000 0.905 133 D CB -0.205 40.596 40.800 0.002 0.000 1.051 133 D HN -0.237 8.095 8.370 0.002 0.039 0.471 134 E N -0.707 119.494 120.200 0.002 0.000 2.339 134 E HA -0.292 4.059 4.350 0.001 0.000 0.201 134 E C 2.082 178.684 176.600 0.002 0.000 1.015 134 E CA 2.516 58.917 56.400 0.002 0.000 0.841 134 E CB -0.570 29.131 29.700 0.001 0.000 0.754 134 E HN 0.327 8.688 8.360 0.002 0.000 0.508 135 T N -0.822 113.734 114.554 0.003 0.000 2.674 135 T HA -0.294 4.058 4.350 0.004 0.000 0.265 135 T C 1.437 176.140 174.700 0.004 0.000 1.039 135 T CA 3.510 65.613 62.100 0.004 0.000 1.150 135 T CB -0.224 68.647 68.868 0.004 0.000 0.864 135 T HN 0.322 8.491 8.240 0.003 0.072 0.427 136 L N -2.773 118.452 121.223 0.004 0.000 2.093 136 L HA -0.109 4.234 4.340 0.005 0.000 0.208 136 L C 1.665 178.536 176.870 0.003 0.000 1.085 136 L CA 2.548 57.390 54.840 0.004 0.000 0.755 136 L CB -0.632 41.429 42.059 0.004 0.000 0.904 136 L HN -0.618 7.615 8.230 0.004 0.000 0.435 137 S N -0.006 115.695 115.700 0.002 0.000 2.348 137 S HA -0.189 4.281 4.470 0.001 0.000 0.221 137 S C 2.168 176.768 174.600 0.001 0.000 1.033 137 S CA 2.362 60.563 58.200 0.001 0.000 1.010 137 S CB 0.280 63.480 63.200 0.001 0.000 0.891 137 S HN -0.520 7.791 8.310 0.002 0.000 0.442 138 G N 0.877 109.677 108.800 0.001 0.000 3.101 138 G HA2 0.163 4.123 3.960 0.000 0.000 0.272 138 G HA3 0.163 4.124 3.960 0.001 0.000 0.272 138 G C -1.086 173.815 174.900 0.002 0.000 0.801 138 G CA -0.678 44.423 45.100 0.001 0.000 1.978 138 G HN 0.168 8.340 8.290 0.002 0.119 0.591 139 R N 3.018 123.519 120.500 0.001 0.000 2.156 139 R HA -0.039 4.303 4.340 0.005 0.000 0.207 139 R C 0.651 176.951 176.300 0.001 0.000 1.040 139 R CA 2.574 58.675 56.100 0.002 0.000 1.013 139 R CB 0.845 31.146 30.300 0.001 0.000 0.931 139 R HN -0.465 7.757 8.270 0.000 0.048 0.465 140 D N -1.222 119.177 120.400 -0.002 0.000 2.149 140 D HA -0.238 4.399 4.640 -0.006 0.000 0.201 140 D C 1.586 177.886 176.300 -0.001 0.000 0.972 140 D CA 3.280 57.278 54.000 -0.004 0.000 0.835 140 D CB -0.455 40.341 40.800 -0.006 0.000 0.966 140 D HN 0.231 8.600 8.370 -0.002 0.000 0.476 141 I N -0.963 119.607 120.570 0.000 0.000 2.179 141 I HA -0.428 3.742 4.170 0.000 0.000 0.242 141 I C 1.819 177.938 176.117 0.003 0.000 1.088 141 I CA 3.515 64.815 61.300 0.001 0.000 1.357 141 I CB 0.106 38.107 38.000 0.001 0.000 1.051 141 I HN -0.369 7.841 8.210 -0.000 0.000 0.409 142 I N -0.834 119.739 120.570 0.005 0.000 2.163 142 I HA -0.672 3.502 4.170 0.007 0.000 0.243 142 I C 1.846 177.970 176.117 0.011 0.000 1.085 142 I CA 4.176 65.480 61.300 0.008 0.000 1.347 142 I CB -0.537 37.469 38.000 0.009 0.000 1.044 142 I HN -0.802 7.411 8.210 0.004 0.000 0.408 143 N N -0.967 117.740 118.700 0.011 0.000 2.043 143 N HA -0.405 4.349 4.740 0.024 0.000 0.193 143 N C 1.942 177.461 175.510 0.016 0.000 1.037 143 N CA 3.066 56.125 53.050 0.016 0.000 0.851 143 N CB -0.531 37.961 38.487 0.007 0.000 1.027 143 N HN -0.689 7.695 8.380 0.008 0.000 0.422 144 A N 0.958 123.783 122.820 0.009 0.000 1.842 144 A HA -0.470 3.856 4.320 0.009 0.000 0.217 144 A C 1.768 179.357 177.584 0.009 0.000 1.206 144 A CA 3.124 55.166 52.037 0.008 0.000 0.630 144 A CB -0.468 18.534 19.000 0.003 0.000 0.839 144 A HN 0.148 8.301 8.150 0.005 0.000 0.447 145 R N -2.208 118.295 120.500 0.006 0.000 2.179 145 R HA -0.413 3.927 4.340 0.001 0.000 0.238 145 R C 2.529 178.833 176.300 0.006 0.000 1.119 145 R CA 2.749 58.852 56.100 0.004 0.000 0.915 145 R CB -0.919 29.383 30.300 0.003 0.000 0.870 145 R HN -0.492 7.781 8.270 0.005 0.000 0.432 146 L N -1.225 120.005 121.223 0.011 0.000 1.978 146 L HA -0.364 3.979 4.340 0.006 0.000 0.218 146 L C 2.070 178.954 176.870 0.022 0.000 1.075 146 L CA 3.100 57.949 54.840 0.014 0.000 0.767 146 L CB -1.314 40.758 42.059 0.023 0.000 0.890 146 L HN -0.501 7.736 8.230 0.011 0.000 0.434 147 R N -1.260 119.261 120.500 0.034 0.000 2.140 147 R HA -0.541 3.841 4.340 0.070 0.000 0.250 147 R C 2.441 178.762 176.300 0.033 0.000 1.150 147 R CA 3.591 59.719 56.100 0.047 0.000 0.966 147 R CB -0.055 30.271 30.300 0.042 0.000 0.869 147 R HN 0.270 8.559 8.270 0.032 0.000 0.445 148 E N -1.815 118.395 120.200 0.016 0.000 2.016 148 E HA -0.279 4.076 4.350 0.007 0.000 0.190 148 E C 2.333 178.928 176.600 -0.009 0.000 0.985 148 E CA 2.725 59.127 56.400 0.004 0.000 0.802 148 E CB -0.245 29.455 29.700 -0.001 0.000 0.762 148 E HN 0.007 8.279 8.360 0.014 0.097 0.448 149 E N -0.446 119.747 120.200 -0.012 0.000 2.147 149 E HA -0.330 4.001 4.350 -0.032 0.000 0.199 149 E C 2.819 179.393 176.600 -0.043 0.000 1.005 149 E CA 2.928 59.312 56.400 -0.027 0.000 0.810 149 E CB -0.224 29.464 29.700 -0.021 0.000 0.736 149 E HN 0.040 8.397 8.360 -0.005 0.000 0.460 150 L N -2.865 118.342 121.223 -0.025 0.000 2.168 150 L HA -0.010 4.284 4.340 -0.078 0.000 0.203 150 L C 2.031 178.887 176.870 -0.023 0.000 1.078 150 L CA 1.576 56.396 54.840 -0.035 0.000 0.780 150 L CB -0.620 41.441 42.059 0.003 0.000 0.939 150 L HN 0.430 8.643 8.230 -0.005 0.014 0.451 151 D N -0.518 119.890 120.400 0.013 0.000 2.265 151 D HA -0.226 4.451 4.640 0.063 0.000 0.208 151 D C 2.402 178.686 176.300 -0.027 0.000 0.977 151 D CA 3.128 57.142 54.000 0.024 0.000 0.871 151 D CB 0.244 41.064 40.800 0.034 0.000 0.925 151 D HN 0.312 8.509 8.370 0.020 0.184 0.485 152 K N -3.118 117.246 120.400 -0.059 0.000 2.262 152 K HA -0.028 4.250 4.320 -0.070 0.000 0.200 152 K C 1.291 177.790 176.600 -0.168 0.000 1.049 152 K CA 2.180 58.414 56.287 -0.088 0.000 0.979 152 K CB -0.028 32.430 32.500 -0.070 0.000 0.773 152 K HN -0.081 8.094 8.250 -0.051 0.045 0.474 153 I N -2.130 118.303 120.570 -0.229 0.000 3.603 153 I HA -0.029 3.888 4.170 -0.422 0.000 0.297 153 I C 0.734 176.416 176.117 -0.725 0.000 1.269 153 I CA 1.262 62.298 61.300 -0.440 0.000 1.361 153 I CB 0.541 38.300 38.000 -0.401 0.000 1.063 153 I HN -0.411 7.575 8.210 -0.170 0.122 0.448 154 T N -1.487 112.851 114.554 -0.360 0.000 3.021 154 T HA -0.076 4.087 4.350 -0.312 0.000 0.245 154 T C 1.269 175.913 174.700 -0.093 0.000 1.028 154 T CA 1.925 63.923 62.100 -0.169 0.000 1.139 154 T CB 0.222 69.194 68.868 0.173 0.000 0.884 154 T HN -0.237 7.724 8.240 -0.204 0.157 0.457 155 D N 2.209 122.565 120.400 -0.073 0.000 2.244 155 D HA -0.426 4.308 4.640 0.024 -0.080 0.197 155 D C 1.977 178.264 176.300 -0.022 0.000 1.006 155 D CA 3.509 57.494 54.000 -0.024 0.000 0.888 155 D CB 0.199 40.979 40.800 -0.035 0.000 0.912 155 D HN -0.468 7.853 8.370 -0.081 0.000 0.452 156 R N -2.092 118.331 120.500 -0.128 0.000 2.073 156 R HA -0.186 4.151 4.340 -0.005 0.000 0.229 156 R C 1.132 177.516 176.300 0.139 0.000 1.120 156 R CA 2.144 58.202 56.100 -0.071 0.000 0.967 156 R CB -0.613 29.559 30.300 -0.214 0.000 0.862 156 R HN 0.009 8.097 8.270 -0.252 0.030 0.436 157 W N -1.119 120.240 121.300 0.098 0.000 3.468 157 W HA 0.103 4.863 4.660 0.166 0.000 0.352 157 W C 0.057 176.697 176.519 0.201 0.000 1.212 157 W CA -2.205 55.246 57.345 0.177 0.000 1.770 157 W CB -2.001 27.575 29.460 0.193 0.000 1.005 157 W HN -0.217 7.770 8.180 -0.142 0.107 0.766 158 G N -1.430 107.539 108.800 0.281 0.000 2.341 158 G HA2 -0.474 3.560 3.960 0.124 0.000 0.292 158 G HA3 -0.474 3.585 3.960 0.165 0.000 0.292 158 G C -1.816 173.171 174.900 0.145 0.000 1.021 158 G CA 0.990 46.195 45.100 0.175 0.000 0.905 158 G HN -0.439 7.853 8.290 0.222 0.131 0.508 159 V N -3.333 116.676 119.914 0.158 0.000 2.888 159 V HA 0.550 4.854 4.120 0.087 -0.131 0.309 159 V C -2.640 173.531 176.094 0.127 0.000 1.114 159 V CA -2.626 59.742 62.300 0.113 0.000 0.940 159 V CB 3.628 35.458 31.823 0.012 0.000 1.021 159 V HN -0.748 7.533 8.190 0.177 0.015 0.426 160 K N 5.721 126.201 120.400 0.133 0.000 2.426 160 K HA 0.336 4.733 4.320 0.127 0.000 0.251 160 K C -1.561 175.154 176.600 0.193 0.000 0.941 160 K CA -3.244 53.123 56.287 0.134 0.000 0.808 160 K CB 3.913 36.463 32.500 0.084 0.000 1.265 160 K HN -0.443 7.885 8.250 0.130 0.000 0.432 161 I N 6.657 127.341 120.570 0.191 0.000 2.453 161 I HA 0.095 4.646 4.170 0.328 -0.184 0.300 161 I C 1.243 177.458 176.117 0.164 0.000 1.159 161 I CA -2.263 59.173 61.300 0.226 0.000 1.379 161 I CB -3.023 35.088 38.000 0.185 0.000 1.460 161 I HN 0.181 8.626 8.210 0.149 -0.146 0.601 162 T N 5.169 119.826 114.554 0.172 0.000 2.653 162 T HA -0.403 3.989 4.350 0.071 0.000 0.268 162 T C -0.675 174.067 174.700 0.070 0.000 1.035 162 T CA 3.060 65.224 62.100 0.106 0.000 1.154 162 T CB 0.263 69.194 68.868 0.105 0.000 0.862 162 T HN 0.037 8.408 8.240 0.217 0.000 0.441 163 R N -5.857 114.702 120.500 0.099 0.000 2.756 163 R HA 0.087 4.423 4.340 -0.006 0.000 0.273 163 R C -3.195 173.125 176.300 0.032 0.000 1.030 163 R CA -1.133 54.959 56.100 -0.014 0.000 0.887 163 R CB 2.435 32.617 30.300 -0.196 0.000 1.274 163 R HN -0.672 7.721 8.270 0.213 0.005 0.461 164 V N -4.728 115.166 119.914 -0.033 0.000 2.808 164 V HA 0.378 4.569 4.120 0.119 0.000 0.308 164 V C -1.621 174.458 176.094 -0.024 0.000 1.099 164 V CA -1.336 60.982 62.300 0.030 0.000 0.920 164 V CB 3.099 34.952 31.823 0.050 0.000 1.014 164 V HN 0.121 8.264 8.190 -0.078 0.000 0.425 165 E N 4.911 125.129 120.200 0.031 0.000 2.317 165 E HA 0.363 4.703 4.350 -0.017 0.000 0.270 165 E C -1.621 175.010 176.600 0.051 0.000 0.885 165 E CA -1.894 54.516 56.400 0.017 0.000 0.760 165 E CB 3.977 33.686 29.700 0.014 0.000 1.227 165 E HN -0.126 8.300 8.360 0.111 0.000 0.434 166 I N 0.892 121.481 120.570 0.032 0.000 2.493 166 I HA 0.105 4.301 4.170 0.043 0.000 0.298 166 I C -0.698 175.440 176.117 0.034 0.000 0.998 166 I CA -1.740 59.581 61.300 0.034 0.000 1.137 166 I CB 0.735 38.748 38.000 0.021 0.000 1.310 166 I HN 0.224 8.444 8.210 0.016 0.000 0.445 167 Q N 3.929 123.751 119.800 0.036 0.000 2.193 167 Q HA 0.137 4.497 4.340 0.033 0.000 0.246 167 Q C -0.438 175.576 176.000 0.023 0.000 0.959 167 Q CA -1.852 53.970 55.803 0.033 0.000 0.904 167 Q CB 1.816 30.576 28.738 0.037 0.000 1.238 167 Q HN 0.011 8.303 8.270 0.037 0.000 0.469 168 R N -0.428 120.084 120.500 0.020 0.000 2.678 168 R HA -0.243 4.105 4.340 0.014 0.000 0.264 168 R C -0.497 175.812 176.300 0.015 0.000 0.995 168 R CA 0.978 57.087 56.100 0.016 0.000 1.098 168 R CB 0.026 30.334 30.300 0.014 0.000 0.949 168 R HN 0.298 8.582 8.270 0.022 0.000 0.422 169 I N 1.157 121.734 120.570 0.012 0.000 2.676 169 I HA -0.051 4.126 4.170 0.012 0.000 0.309 169 I C -0.164 175.958 176.117 0.009 0.000 0.990 169 I CA -1.038 60.269 61.300 0.010 0.000 1.168 169 I CB 2.353 40.358 38.000 0.009 0.000 1.343 169 I HN -0.014 8.203 8.210 0.011 0.000 0.482 170 D N 7.127 127.532 120.400 0.008 0.000 2.381 170 D HA 0.466 5.110 4.640 0.007 0.000 0.235 170 D C -1.702 174.602 176.300 0.006 0.000 1.068 170 D CA -2.036 51.968 54.000 0.007 0.000 0.832 170 D CB 0.626 41.431 40.800 0.007 0.000 1.101 170 D HN -0.073 8.302 8.370 0.009 0.000 0.515 171 P HA 0.172 4.594 4.420 0.004 0.000 0.273 171 P C -2.139 175.163 177.300 0.004 0.000 1.250 171 P CA -1.772 61.331 63.100 0.004 0.000 0.793 171 P CB -0.315 31.387 31.700 0.004 0.000 1.011 172 P HA 0.075 4.645 4.420 0.003 -0.148 0.271 172 P C -0.336 176.966 177.300 0.003 0.000 1.220 172 P CA -0.345 62.757 63.100 0.003 0.000 0.768 172 P CB 0.438 32.140 31.700 0.003 0.000 0.848 173 K N 2.431 122.832 120.400 0.003 0.000 2.230 173 K HA 0.064 4.386 4.320 0.003 0.000 0.253 173 K C -0.457 176.145 176.600 0.002 0.000 1.008 173 K CA -0.276 56.012 56.287 0.003 0.000 0.910 173 K CB 0.663 33.165 32.500 0.003 0.000 0.994 173 K HN 0.215 8.466 8.250 0.003 0.000 0.495 174 D N 0.000 120.401 120.400 0.002 0.000 6.856 174 D HA 0.000 4.641 4.640 0.002 0.000 0.175 174 D CA 0.000 54.001 54.000 0.002 0.000 0.868 174 D CB 0.000 40.801 40.800 0.002 0.000 0.688 174 D HN 0.000 8.371 8.370 0.002 0.000 0.683