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 1xne_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVYRLYLKD EYLEMVKSGK KRIEVRVAYP QLKDIKRGDK IIFNDLIPAE DATA SEQUENCE VVEVKKYETF RQVLREEPID KIFPDKPSFE KALKRFHNMY PKWKEYRYGV DATA SEQUENCE LAIKFRVLGR DKE 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 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 5.973 126.416 120.400 0.071 0.000 2.166 2 K HA 0.468 4.842 4.320 0.090 0.000 0.245 2 K C -1.962 174.738 176.600 0.166 0.000 0.967 2 K CA -1.328 55.041 56.287 0.136 0.000 0.863 2 K CB 3.399 36.049 32.500 0.251 0.000 1.107 2 K HN 0.664 9.337 8.250 0.057 -0.388 0.436 3 V N 0.614 120.629 119.914 0.169 0.000 2.448 3 V HA 0.459 4.887 4.120 0.127 -0.232 0.295 3 V C -0.837 175.370 176.094 0.189 0.000 1.025 3 V CA -0.860 61.522 62.300 0.137 0.000 0.859 3 V CB 1.698 33.535 31.823 0.024 0.000 0.988 3 V HN 0.141 8.395 8.190 0.105 0.000 0.431 4 Y N 6.552 126.777 120.300 -0.126 0.000 2.464 4 Y HA 0.235 4.733 4.550 -0.086 0.000 0.326 4 Y C -0.877 174.910 175.900 -0.188 0.000 0.969 4 Y CA -1.874 56.148 58.100 -0.130 0.000 1.270 4 Y CB 1.123 39.503 38.460 -0.133 0.000 1.103 4 Y HN 0.890 9.188 8.280 0.205 0.105 0.491 5 R N 5.672 126.130 120.500 -0.069 0.000 2.309 5 R HA 0.116 4.530 4.340 -0.164 -0.172 0.331 5 R C -0.899 175.361 176.300 -0.067 0.000 1.116 5 R CA 0.091 56.126 56.100 -0.108 0.000 0.970 5 R CB -0.499 29.746 30.300 -0.090 0.000 1.024 5 R HN 0.494 8.706 8.270 -0.097 0.000 0.472 6 L N 5.688 126.842 121.223 -0.116 0.000 2.287 6 L HA 0.273 4.660 4.340 0.078 0.000 0.287 6 L C -1.288 175.609 176.870 0.045 0.000 1.022 6 L CA -1.354 53.489 54.840 0.004 0.000 0.814 6 L CB 1.466 43.522 42.059 -0.005 0.000 1.217 6 L HN 0.888 8.862 8.230 -0.236 0.115 0.420 7 Y N 4.093 124.429 120.300 0.060 0.000 2.404 7 Y HA -0.097 4.491 4.550 0.064 0.000 0.344 7 Y C -1.225 174.738 175.900 0.106 0.000 0.995 7 Y CA 1.348 59.488 58.100 0.067 0.000 1.201 7 Y CB 0.354 38.835 38.460 0.037 0.000 1.151 7 Y HN 0.389 8.862 8.280 0.322 0.000 0.517 8 L N 5.550 126.916 121.223 0.238 0.000 2.271 8 L HA 0.346 4.849 4.340 0.273 0.000 0.265 8 L C -0.616 176.317 176.870 0.105 0.000 1.013 8 L CA -2.308 52.667 54.840 0.224 0.000 0.820 8 L CB 3.714 45.917 42.059 0.240 0.000 1.352 8 L HN -0.607 7.872 8.230 0.143 -0.163 0.443 9 K N -0.504 119.865 120.400 -0.052 0.000 2.098 9 K HA 0.105 4.330 4.320 -0.158 0.000 0.261 9 K C 0.730 177.159 176.600 -0.285 0.000 0.987 9 K CA -0.903 55.187 56.287 -0.328 0.000 0.916 9 K CB 1.534 33.527 32.500 -0.845 0.000 1.039 9 K HN 0.039 8.323 8.250 0.057 0.000 0.455 10 D N 4.006 124.282 120.400 -0.206 0.000 2.190 10 D HA -0.323 4.267 4.640 -0.084 0.000 0.200 10 D C 1.794 178.002 176.300 -0.154 0.000 0.992 10 D CA 3.577 57.497 54.000 -0.132 0.000 0.854 10 D CB -0.362 40.380 40.800 -0.097 0.000 0.936 10 D HN 0.603 8.866 8.370 -0.179 0.000 0.462 11 E N -1.186 118.846 120.200 -0.279 0.000 2.031 11 E HA -0.247 4.043 4.350 -0.099 0.000 0.193 11 E C 2.405 179.001 176.600 -0.006 0.000 0.994 11 E CA 3.740 60.027 56.400 -0.189 0.000 0.800 11 E CB -0.514 29.028 29.700 -0.263 0.000 0.752 11 E HN 0.415 8.512 8.360 -0.414 0.014 0.447 12 Y N -2.524 117.741 120.300 -0.058 0.000 2.184 12 Y HA 0.015 4.503 4.550 -0.104 0.000 0.290 12 Y C 3.109 178.954 175.900 -0.092 0.000 1.129 12 Y CA -0.831 57.221 58.100 -0.080 0.000 1.144 12 Y CB -0.813 37.613 38.460 -0.057 0.000 0.995 12 Y HN -0.336 7.494 8.280 -0.751 0.000 0.513 13 L N -0.030 121.220 121.223 0.045 0.000 2.043 13 L HA -0.438 3.851 4.340 -0.086 0.000 0.212 13 L C 1.641 178.488 176.870 -0.039 0.000 1.075 13 L CA 3.390 58.212 54.840 -0.030 0.000 0.752 13 L CB -0.376 41.671 42.059 -0.020 0.000 0.891 13 L HN 1.027 9.130 8.230 0.000 0.126 0.432 14 E N -1.781 118.404 120.200 -0.026 0.000 2.086 14 E HA -0.527 3.810 4.350 -0.022 0.000 0.200 14 E C 2.108 178.697 176.600 -0.018 0.000 1.012 14 E CA 3.297 59.684 56.400 -0.021 0.000 0.812 14 E CB -0.196 29.491 29.700 -0.022 0.000 0.743 14 E HN -0.036 8.192 8.360 -0.032 0.113 0.453 15 M N -2.302 117.290 119.600 -0.014 0.000 2.108 15 M HA -0.304 4.166 4.480 -0.017 0.000 0.261 15 M C 2.740 179.028 176.300 -0.020 0.000 1.066 15 M CA 3.797 59.085 55.300 -0.019 0.000 1.107 15 M CB -0.179 32.406 32.600 -0.026 0.000 1.356 15 M HN -0.476 7.737 8.290 0.001 0.078 0.406 16 V N 0.711 120.595 119.914 -0.050 0.000 2.407 16 V HA -0.468 3.671 4.120 0.032 0.000 0.248 16 V C 1.961 178.058 176.094 0.004 0.000 1.055 16 V CA 3.058 65.326 62.300 -0.053 0.000 1.049 16 V CB -1.117 30.513 31.823 -0.323 0.000 0.662 16 V HN -0.483 7.566 8.190 -0.072 0.098 0.455 17 K N -1.466 118.928 120.400 -0.010 0.000 2.057 17 K HA -0.336 4.001 4.320 0.027 0.000 0.207 17 K C 1.407 178.018 176.600 0.018 0.000 1.049 17 K CA 2.576 58.870 56.287 0.011 0.000 0.931 17 K CB -0.002 32.499 32.500 0.002 0.000 0.714 17 K HN 0.109 8.237 8.250 -0.028 0.105 0.440 18 S N -4.043 111.662 115.700 0.008 0.000 2.402 18 S HA -0.120 4.354 4.470 0.008 0.000 0.229 18 S C 1.282 175.890 174.600 0.012 0.000 1.021 18 S CA 1.505 59.709 58.200 0.007 0.000 0.974 18 S CB 0.818 64.016 63.200 -0.002 0.000 0.800 18 S HN -0.276 7.946 8.310 -0.001 0.087 0.484 19 G N 0.403 109.213 108.800 0.017 0.000 2.231 19 G HA2 -0.317 3.670 3.960 0.046 0.000 0.206 19 G HA3 -0.317 3.650 3.960 0.012 0.000 0.206 19 G C 0.204 175.094 174.900 -0.018 0.000 0.996 19 G CA -0.182 44.927 45.100 0.016 0.000 0.645 19 G HN -0.022 8.076 8.290 0.017 0.202 0.498 20 K N -0.368 120.022 120.400 -0.016 0.000 2.160 20 K HA -0.260 4.044 4.320 -0.027 0.000 0.206 20 K C -0.257 176.316 176.600 -0.044 0.000 1.047 20 K CA 2.236 58.508 56.287 -0.026 0.000 0.930 20 K CB 0.016 32.503 32.500 -0.021 0.000 0.720 20 K HN -0.281 7.904 8.250 -0.009 0.060 0.450 21 K N -1.262 119.117 120.400 -0.035 0.000 2.292 21 K HA -0.075 4.221 4.320 -0.040 0.000 0.290 21 K C -0.501 175.942 176.600 -0.261 0.000 1.083 21 K CA 0.272 56.535 56.287 -0.039 0.000 0.918 21 K CB 0.046 32.574 32.500 0.046 0.000 1.089 21 K HN -0.800 7.431 8.250 -0.011 0.012 0.473 22 R N 2.986 123.256 120.500 -0.384 0.000 2.320 22 R HA 0.149 3.765 4.340 -1.207 0.000 0.193 22 R C -0.912 175.013 176.300 -0.624 0.000 0.885 22 R CA 0.542 56.225 56.100 -0.695 0.000 1.085 22 R CB 2.484 32.582 30.300 -0.336 0.000 1.253 22 R HN -0.088 8.059 8.270 -0.205 0.000 0.636 23 I N -1.446 118.987 120.570 -0.229 0.000 2.330 23 I HA 0.595 4.960 4.170 -0.059 -0.230 0.289 23 I C -1.621 174.547 176.117 0.085 0.000 1.001 23 I CA -0.912 60.357 61.300 -0.052 0.000 1.193 23 I CB 1.718 39.713 38.000 -0.008 0.000 1.345 23 I HN -0.261 7.860 8.210 -0.147 0.000 0.461 24 E N 8.814 129.130 120.200 0.193 0.000 2.081 24 E HA 0.343 4.828 4.350 0.224 0.000 0.276 24 E C -1.824 174.889 176.600 0.187 0.000 0.950 24 E CA -2.225 54.324 56.400 0.248 0.000 0.776 24 E CB 1.573 31.502 29.700 0.382 0.000 1.094 24 E HN 0.799 9.181 8.360 0.217 0.108 0.402 25 V N 6.743 126.761 119.914 0.173 0.000 2.407 25 V HA 0.702 5.122 4.120 0.143 -0.214 0.278 25 V C -0.348 175.804 176.094 0.097 0.000 1.037 25 V CA -1.793 60.600 62.300 0.156 0.000 0.900 25 V CB 1.143 33.100 31.823 0.223 0.000 0.983 25 V HN 0.453 8.757 8.190 0.189 0.000 0.459 26 R N 7.315 127.853 120.500 0.064 0.000 2.728 26 R HA 0.222 4.530 4.340 -0.053 0.000 0.259 26 R C -1.967 174.331 176.300 -0.003 0.000 1.057 26 R CA -0.892 55.212 56.100 0.006 0.000 0.908 26 R CB 3.258 33.579 30.300 0.034 0.000 1.259 26 R HN -0.465 7.852 8.270 0.078 0.000 0.472 27 V N -1.006 118.874 119.914 -0.056 0.000 2.644 27 V HA -0.189 3.864 4.120 -0.112 0.000 0.303 27 V C -0.064 176.048 176.094 0.030 0.000 1.058 27 V CA 0.606 62.867 62.300 -0.064 0.000 1.228 27 V CB -0.219 31.538 31.823 -0.109 0.000 0.861 27 V HN 0.317 8.453 8.190 -0.091 0.000 0.484 28 A N 7.296 130.135 122.820 0.032 0.000 1.885 28 A HA -0.323 4.044 4.320 0.079 0.000 0.215 28 A C -0.203 177.518 177.584 0.229 0.000 1.255 28 A CA 1.740 53.834 52.037 0.095 0.000 0.692 28 A CB 0.321 19.352 19.000 0.052 0.000 0.842 28 A HN 0.250 8.369 8.150 -0.051 0.000 0.465 29 Y N -5.731 114.597 120.300 0.048 0.000 2.503 29 Y HA -0.304 4.301 4.550 0.092 0.000 0.051 29 Y C -2.695 173.244 175.900 0.065 0.000 1.698 29 Y CA 0.033 58.176 58.100 0.072 0.000 1.421 29 Y CB -0.213 38.289 38.460 0.069 0.000 2.066 29 Y HN -0.053 8.404 8.280 0.295 0.000 0.253 30 P HA -0.075 4.364 4.420 0.032 0.000 0.274 30 P C -1.332 176.022 177.300 0.090 0.000 1.246 30 P CA 0.076 63.172 63.100 -0.007 0.000 0.795 30 P CB 0.448 32.086 31.700 -0.104 0.000 1.006 31 Q N -4.712 115.148 119.800 0.099 0.000 2.340 31 Q HA -0.340 4.048 4.340 0.080 0.000 0.174 31 Q C -1.382 174.771 176.000 0.254 0.000 0.585 31 Q CA 2.061 57.937 55.803 0.122 0.000 1.358 31 Q CB -0.981 27.809 28.738 0.087 0.000 1.286 31 Q HN 0.492 8.813 8.270 0.085 0.000 0.940 32 L N -3.644 117.725 121.223 0.243 0.000 2.603 32 L HA 0.185 4.739 4.340 0.357 0.000 0.189 32 L C 1.041 177.986 176.870 0.125 0.000 1.082 32 L CA 0.993 55.974 54.840 0.235 0.000 0.921 32 L CB 1.318 43.491 42.059 0.189 0.000 1.694 32 L HN -0.666 7.580 8.230 0.185 0.095 0.491 33 K N 0.351 120.819 120.400 0.112 0.000 2.228 33 K HA -0.440 3.909 4.320 0.048 0.000 0.205 33 K C 0.917 177.541 176.600 0.040 0.000 1.045 33 K CA 3.585 59.911 56.287 0.065 0.000 0.931 33 K CB -0.580 31.962 32.500 0.071 0.000 0.727 33 K HN -0.079 8.255 8.250 0.140 0.000 0.458 34 D N -0.624 119.820 120.400 0.075 0.000 2.182 34 D HA -0.153 4.514 4.640 0.045 0.000 0.201 34 D C 0.568 176.875 176.300 0.012 0.000 0.986 34 D CA 1.889 55.931 54.000 0.070 0.000 0.847 34 D CB 0.251 41.134 40.800 0.139 0.000 0.942 34 D HN -0.144 8.272 8.370 0.115 0.023 0.467 35 I N -0.664 119.858 120.570 -0.080 0.000 3.110 35 I HA -0.340 3.686 4.170 -0.462 -0.133 0.305 35 I C -0.757 175.268 176.117 -0.152 0.000 1.232 35 I CA 2.168 63.278 61.300 -0.316 0.000 1.431 35 I CB 0.716 38.416 38.000 -0.500 0.000 1.320 35 I HN 0.005 8.056 8.210 -0.023 0.146 0.583 36 K N 3.056 123.363 120.400 -0.156 0.000 2.571 36 K HA 0.257 4.540 4.320 -0.062 0.000 0.289 36 K C -1.536 175.024 176.600 -0.067 0.000 1.028 36 K CA -2.202 54.038 56.287 -0.078 0.000 0.895 36 K CB 2.295 34.769 32.500 -0.044 0.000 1.534 36 K HN -0.461 7.803 8.250 -0.222 -0.147 0.421 37 R N 1.548 122.028 120.500 -0.034 0.000 2.590 37 R HA -0.389 4.049 4.340 -0.014 -0.107 0.274 37 R C 0.819 177.109 176.300 -0.015 0.000 1.061 37 R CA 2.074 58.164 56.100 -0.017 0.000 1.081 37 R CB -0.345 29.952 30.300 -0.005 0.000 0.984 37 R HN 0.422 8.676 8.270 -0.027 0.000 0.448 38 G N 6.414 115.209 108.800 -0.008 0.000 2.254 38 G HA2 -0.432 3.531 3.960 0.005 0.000 0.225 38 G HA3 -0.432 3.526 3.960 -0.002 0.000 0.225 38 G C -0.416 174.479 174.900 -0.008 0.000 1.003 38 G CA -0.259 44.839 45.100 -0.003 0.000 0.622 38 G HN 0.132 8.422 8.290 -0.001 0.000 0.507 39 D N 2.644 123.025 120.400 -0.032 0.000 2.380 39 D HA 0.302 5.006 4.640 -0.009 -0.069 0.254 39 D C -1.597 174.677 176.300 -0.042 0.000 1.288 39 D CA 0.221 54.194 54.000 -0.044 0.000 1.008 39 D CB 0.899 41.620 40.800 -0.132 0.000 1.099 39 D HN -0.646 7.615 8.370 -0.046 0.081 0.537 40 K N -1.621 118.754 120.400 -0.042 0.000 2.464 40 K HA 0.771 5.213 4.320 -0.052 -0.153 0.253 40 K C -1.534 175.009 176.600 -0.096 0.000 0.933 40 K CA -1.234 55.023 56.287 -0.050 0.000 0.801 40 K CB 4.278 36.766 32.500 -0.020 0.000 1.271 40 K HN 0.797 8.934 8.250 -0.011 0.106 0.430 41 I N 4.800 125.245 120.570 -0.208 0.000 2.436 41 I HA 0.269 4.436 4.170 -0.227 -0.134 0.289 41 I C -1.569 174.222 176.117 -0.543 0.000 1.010 41 I CA -1.297 59.762 61.300 -0.402 0.000 1.098 41 I CB 3.444 41.074 38.000 -0.616 0.000 1.266 41 I HN 1.078 9.030 8.210 -0.191 0.144 0.434 42 I N 5.713 126.024 120.570 -0.432 0.000 2.307 42 I HA 0.271 4.424 4.170 -0.283 -0.152 0.289 42 I C -0.619 175.254 176.117 -0.407 0.000 1.021 42 I CA -3.123 57.974 61.300 -0.338 0.000 1.224 42 I CB -0.881 37.011 38.000 -0.180 0.000 1.376 42 I HN 0.731 8.621 8.210 -0.308 0.136 0.470 43 F N 7.814 127.665 119.950 -0.166 0.000 2.420 43 F HA 0.303 4.935 4.527 -0.146 -0.193 0.352 43 F C 0.647 176.340 175.800 -0.179 0.000 1.108 43 F CA -0.736 57.166 58.000 -0.164 0.000 1.162 43 F CB 0.177 39.074 39.000 -0.171 0.000 1.118 43 F HN 0.688 8.927 8.300 -0.102 0.000 0.510 44 N N 2.174 120.832 118.700 -0.069 0.000 2.753 44 N HA -0.338 4.155 4.740 -0.412 0.000 0.251 44 N C -1.470 173.815 175.510 -0.374 0.000 1.097 44 N CA 1.970 54.867 53.050 -0.255 0.000 0.786 44 N CB -0.818 37.622 38.487 -0.079 0.000 1.137 44 N HN 1.163 9.407 8.380 -0.040 0.112 0.566 45 D N -4.895 115.305 120.400 -0.332 0.000 2.803 45 D HA -0.341 4.176 4.640 -0.204 0.000 0.233 45 D C -1.086 175.123 176.300 -0.152 0.000 1.182 45 D CA 1.627 55.472 54.000 -0.258 0.000 0.726 45 D CB -1.565 39.034 40.800 -0.335 0.000 0.987 45 D HN -0.234 7.914 8.370 -0.280 0.054 0.412 46 L N -4.255 116.911 121.223 -0.094 0.000 1.967 46 L HA 0.000 4.311 4.340 -0.048 0.000 0.222 46 L C -0.805 176.055 176.870 -0.017 0.000 1.189 46 L CA 0.898 55.709 54.840 -0.049 0.000 1.303 46 L CB 2.821 44.854 42.059 -0.044 0.000 2.607 46 L HN -0.585 7.595 8.230 -0.082 0.000 0.524 47 I N 0.364 120.939 120.570 0.008 0.000 2.328 47 I HA 0.429 4.618 4.170 0.032 0.000 0.287 47 I C -2.573 173.575 176.117 0.052 0.000 1.012 47 I CA -2.627 58.702 61.300 0.048 0.000 1.195 47 I CB 1.512 39.560 38.000 0.080 0.000 1.350 47 I HN -0.503 7.714 8.210 0.012 0.000 0.464 48 P HA 0.274 4.757 4.420 -0.076 -0.109 0.274 48 P C -1.495 175.820 177.300 0.025 0.000 1.237 48 P CA -0.975 62.115 63.100 -0.017 0.000 0.793 48 P CB 0.823 32.516 31.700 -0.012 0.000 0.977 49 A N -2.424 120.374 122.820 -0.037 0.000 2.574 49 A HA 0.332 4.840 4.320 0.144 -0.102 0.297 49 A C -2.547 175.055 177.584 0.030 0.000 1.062 49 A CA -0.946 51.118 52.037 0.045 0.000 0.686 49 A CB 3.646 22.637 19.000 -0.014 0.000 1.285 49 A HN 0.083 8.169 8.150 -0.107 0.000 0.403 50 E N 2.724 122.999 120.200 0.125 0.000 2.179 50 E HA 0.536 5.038 4.350 0.033 -0.132 0.275 50 E C -0.592 176.087 176.600 0.131 0.000 0.945 50 E CA -2.802 53.650 56.400 0.086 0.000 0.792 50 E CB 3.337 33.080 29.700 0.072 0.000 1.125 50 E HN 0.441 8.811 8.360 0.201 0.110 0.397 51 V N 7.188 127.142 119.914 0.066 0.000 2.446 51 V HA -0.251 4.054 4.120 0.142 -0.100 0.276 51 V C 0.627 176.759 176.094 0.062 0.000 1.030 51 V CA 1.153 63.495 62.300 0.070 0.000 1.033 51 V CB -1.575 30.242 31.823 -0.010 0.000 0.993 51 V HN 0.212 8.412 8.190 0.017 0.000 0.477 52 V N 8.032 127.993 119.914 0.079 0.000 2.302 52 V HA -0.209 3.936 4.120 0.042 0.000 0.243 52 V C 0.095 176.206 176.094 0.029 0.000 1.036 52 V CA 2.948 65.275 62.300 0.046 0.000 1.020 52 V CB 0.604 32.446 31.823 0.032 0.000 0.657 52 V HN 0.784 8.921 8.190 0.114 0.121 0.453 53 E N -4.873 115.345 120.200 0.030 0.000 2.388 53 E HA 0.146 4.503 4.350 0.011 0.000 0.282 53 E C -2.799 173.814 176.600 0.021 0.000 1.026 53 E CA -0.387 56.024 56.400 0.019 0.000 0.820 53 E CB 4.087 33.798 29.700 0.018 0.000 1.226 53 E HN -0.622 7.763 8.360 0.043 0.000 0.432 54 V N 3.328 123.245 119.914 0.004 0.000 2.448 54 V HA 0.395 4.525 4.120 0.017 0.000 0.295 54 V C -1.166 174.915 176.094 -0.022 0.000 1.025 54 V CA -1.458 60.841 62.300 -0.002 0.000 0.859 54 V CB 1.975 33.786 31.823 -0.018 0.000 0.988 54 V HN 0.332 8.519 8.190 -0.004 0.000 0.431 55 K N 8.264 128.650 120.400 -0.023 0.000 2.501 55 K HA 0.371 4.604 4.320 -0.145 0.000 0.252 55 K C -2.602 173.916 176.600 -0.135 0.000 0.934 55 K CA -1.056 55.170 56.287 -0.102 0.000 0.797 55 K CB 4.001 36.472 32.500 -0.049 0.000 1.270 55 K HN 0.121 8.377 8.250 0.010 0.000 0.431 56 K N 3.353 123.579 120.400 -0.291 0.000 2.203 56 K HA 0.211 4.484 4.320 -0.078 0.000 0.251 56 K C -1.276 175.062 176.600 -0.438 0.000 0.944 56 K CA -0.828 55.327 56.287 -0.220 0.000 0.829 56 K CB 1.922 34.344 32.500 -0.130 0.000 1.125 56 K HN 0.087 8.119 8.250 -0.364 0.000 0.430 57 Y N 2.139 122.439 120.300 -0.000 0.000 2.900 57 Y HA 0.104 4.654 4.550 0.001 0.000 0.318 57 Y C -2.542 173.351 175.900 -0.011 0.000 1.457 57 Y CA -0.865 57.233 58.100 -0.003 0.000 1.082 57 Y CB 4.997 43.456 38.460 -0.003 0.000 1.419 57 Y HN 0.460 8.785 8.280 0.075 0.000 0.459 58 E N -2.358 117.973 120.200 0.219 0.000 2.340 58 E HA 0.198 4.591 4.350 0.073 0.000 0.273 58 E C -1.834 174.788 176.600 0.037 0.000 0.891 58 E CA -1.248 55.213 56.400 0.101 0.000 0.757 58 E CB 2.808 32.568 29.700 0.100 0.000 1.231 58 E HN 0.223 8.749 8.360 0.275 0.000 0.439 59 T N 0.968 115.538 114.554 0.027 0.000 0.561 59 T HA -0.289 4.072 4.350 0.018 0.000 0.771 59 T C 0.517 175.133 174.700 -0.140 0.000 0.992 59 T CA 1.093 63.148 62.100 -0.076 0.000 4.065 59 T CB -0.779 67.984 68.868 -0.174 0.000 2.296 59 T HN 0.425 8.704 8.240 0.066 0.000 0.396 60 F N 4.785 124.764 119.950 0.047 0.000 2.147 60 F HA -0.520 4.018 4.527 0.017 0.000 0.301 60 F C 0.565 176.257 175.800 -0.179 0.000 1.084 60 F CA 2.864 60.835 58.000 -0.048 0.000 1.268 60 F CB -0.790 38.149 39.000 -0.101 0.000 1.009 60 F HN 0.523 8.990 8.300 0.277 0.000 0.486 61 R N -0.677 119.222 120.500 -1.002 0.000 2.105 61 R HA -0.356 3.772 4.340 -0.353 0.000 0.239 61 R C 2.126 178.279 176.300 -0.245 0.000 1.135 61 R CA 2.706 58.466 56.100 -0.566 0.000 0.967 61 R CB -1.773 28.168 30.300 -0.600 0.000 0.861 61 R HN 0.188 7.304 8.270 -1.903 0.012 0.442 62 Q N -0.299 119.344 119.800 -0.262 0.000 1.993 62 Q HA -0.220 3.961 4.340 -0.265 0.000 0.202 62 Q C 2.168 177.997 176.000 -0.286 0.000 0.984 62 Q CA 2.714 58.355 55.803 -0.270 0.000 0.837 62 Q CB -0.994 27.598 28.738 -0.244 0.000 0.902 62 Q HN 0.138 8.097 8.270 -0.297 0.134 0.423 63 V N 0.560 120.380 119.914 -0.158 0.000 2.490 63 V HA -0.282 3.932 4.120 -0.096 -0.152 0.250 63 V C 2.702 178.741 176.094 -0.092 0.000 1.061 63 V CA 3.713 65.967 62.300 -0.077 0.000 1.064 63 V CB -0.762 31.088 31.823 0.045 0.000 0.670 63 V HN -0.626 7.508 8.190 -0.092 0.000 0.461 64 L N -1.431 119.717 121.223 -0.125 0.000 2.291 64 L HA -0.086 4.286 4.340 -0.141 -0.117 0.214 64 L C 2.192 179.058 176.870 -0.007 0.000 1.120 64 L CA 2.104 56.857 54.840 -0.145 0.000 0.799 64 L CB -0.805 41.024 42.059 -0.384 0.000 0.925 64 L HN 0.368 8.310 8.230 -0.138 0.206 0.446 65 R N -2.305 118.177 120.500 -0.028 0.000 2.062 65 R HA -0.199 4.198 4.340 0.095 0.000 0.226 65 R C 2.007 178.271 176.300 -0.061 0.000 1.125 65 R CA 2.436 58.531 56.100 -0.009 0.000 0.966 65 R CB -0.191 30.066 30.300 -0.072 0.000 0.861 65 R HN -0.183 7.779 8.270 -0.102 0.247 0.433 66 E N -1.636 118.482 120.200 -0.137 0.000 2.042 66 E HA -0.075 4.226 4.350 -0.081 0.000 0.189 66 E C 0.084 176.663 176.600 -0.034 0.000 0.974 66 E CA 1.776 58.112 56.400 -0.107 0.000 0.806 66 E CB 1.143 30.732 29.700 -0.184 0.000 0.769 66 E HN -0.153 8.083 8.360 -0.208 0.000 0.451 67 E N -1.364 118.818 120.200 -0.030 0.000 2.242 67 E HA 0.379 4.731 4.350 0.003 0.000 0.275 67 E C -2.364 174.230 176.600 -0.010 0.000 1.002 67 E CA -2.880 53.517 56.400 -0.004 0.000 0.841 67 E CB 0.142 29.851 29.700 0.015 0.000 1.109 67 E HN -0.087 8.120 8.360 -0.055 0.120 0.394 68 P HA 0.085 4.513 4.420 0.013 0.000 0.277 68 P C 0.076 177.370 177.300 -0.009 0.000 1.271 68 P CA -0.971 62.132 63.100 0.005 0.000 0.795 68 P CB 1.184 32.891 31.700 0.010 0.000 1.101 69 I N -1.647 118.919 120.570 -0.007 0.000 3.339 69 I HA -0.101 4.040 4.170 -0.048 0.000 0.285 69 I C 1.062 177.211 176.117 0.053 0.000 1.201 69 I CA 3.010 64.296 61.300 -0.022 0.000 1.434 69 I CB 0.596 38.547 38.000 -0.083 0.000 1.152 69 I HN 0.235 8.451 8.210 0.012 0.000 0.443 70 D N 0.123 120.550 120.400 0.045 0.000 2.221 70 D HA -0.267 4.456 4.640 0.071 -0.040 0.204 70 D C 1.564 177.895 176.300 0.051 0.000 0.982 70 D CA 3.263 57.295 54.000 0.053 0.000 0.857 70 D CB -0.858 39.961 40.800 0.032 0.000 0.934 70 D HN 0.463 8.853 8.370 0.032 0.000 0.475 71 K N -2.077 118.346 120.400 0.037 0.000 2.056 71 K HA -0.053 4.269 4.320 0.004 0.000 0.205 71 K C 2.470 179.102 176.600 0.054 0.000 1.035 71 K CA 1.961 58.258 56.287 0.017 0.000 0.955 71 K CB 0.485 32.977 32.500 -0.013 0.000 0.769 71 K HN -0.550 7.700 8.250 0.030 0.018 0.447 72 I N -1.308 119.310 120.570 0.080 0.000 2.236 72 I HA -0.369 4.100 4.170 0.123 -0.226 0.249 72 I C 0.703 177.018 176.117 0.330 0.000 1.102 72 I CA 3.569 64.960 61.300 0.153 0.000 1.365 72 I CB 0.600 38.665 38.000 0.108 0.000 1.051 72 I HN -0.904 7.337 8.210 0.051 0.000 0.420 73 F N -2.374 117.573 119.950 -0.005 0.000 2.551 73 F HA 0.308 4.832 4.527 -0.006 0.000 0.316 73 F C -2.435 173.358 175.800 -0.011 0.000 1.089 73 F CA -3.147 54.850 58.000 -0.006 0.000 0.915 73 F CB 2.439 41.436 39.000 -0.004 0.000 1.186 73 F HN -0.135 8.197 8.300 0.262 0.125 0.456 74 P HA 0.090 4.499 4.420 -0.018 0.000 0.217 74 P C -0.514 176.773 177.300 -0.022 0.000 1.154 74 P CA 1.313 64.377 63.100 -0.060 0.000 0.841 74 P CB 0.400 32.031 31.700 -0.114 0.000 0.790 75 D N -3.183 117.188 120.400 -0.048 0.000 2.311 75 D HA -0.152 4.487 4.640 -0.002 0.000 0.212 75 D C -0.788 175.564 176.300 0.086 0.000 0.972 75 D CA 0.396 54.410 54.000 0.023 0.000 0.887 75 D CB -0.544 40.285 40.800 0.049 0.000 0.915 75 D HN 0.004 8.262 8.370 -0.187 0.000 0.497 76 K N -5.226 115.253 120.400 0.132 0.000 4.040 76 K HA -0.302 4.098 4.320 0.133 0.000 0.279 76 K C -2.339 174.316 176.600 0.093 0.000 0.890 76 K CA 0.017 56.370 56.287 0.110 0.000 0.782 76 K CB -2.372 30.166 32.500 0.062 0.000 1.613 76 K HN -0.779 7.393 8.250 0.162 0.175 0.440 77 P HA 0.042 4.500 4.420 0.064 0.000 0.297 77 P C -1.247 176.068 177.300 0.025 0.000 1.303 77 P CA -0.739 62.400 63.100 0.066 0.000 0.753 77 P CB 0.678 32.419 31.700 0.070 0.000 1.281 78 S N -2.058 113.650 115.700 0.014 0.000 2.617 78 S HA 0.113 4.618 4.470 0.057 0.000 0.283 78 S C 0.959 175.574 174.600 0.025 0.000 1.189 78 S CA -0.898 57.325 58.200 0.038 0.000 1.036 78 S CB 1.406 64.632 63.200 0.044 0.000 1.014 78 S HN -0.130 8.186 8.310 0.010 0.000 0.522 79 F N 5.207 125.117 119.950 -0.066 0.000 2.115 79 F HA -0.472 3.993 4.527 -0.104 0.000 0.300 79 F C 1.548 177.291 175.800 -0.094 0.000 1.092 79 F CA 4.656 62.609 58.000 -0.077 0.000 1.245 79 F CB 0.248 39.222 39.000 -0.043 0.000 0.995 79 F HN 0.670 9.124 8.300 0.255 0.000 0.481 80 E N -0.992 119.302 120.200 0.156 0.000 2.107 80 E HA -0.174 4.229 4.350 0.087 0.000 0.191 80 E C 2.198 178.764 176.600 -0.057 0.000 0.982 80 E CA 3.163 59.597 56.400 0.057 0.000 0.809 80 E CB -0.499 29.237 29.700 0.060 0.000 0.756 80 E HN 0.230 8.690 8.360 0.172 0.004 0.459 81 K N -0.758 119.611 120.400 -0.051 0.000 2.097 81 K HA -0.253 4.036 4.320 -0.052 0.000 0.205 81 K C 1.927 178.436 176.600 -0.151 0.000 1.050 81 K CA 2.705 58.952 56.287 -0.068 0.000 0.938 81 K CB -0.224 32.262 32.500 -0.023 0.000 0.718 81 K HN -0.106 8.041 8.250 -0.014 0.095 0.442 82 A N -0.168 122.498 122.820 -0.257 0.000 1.930 82 A HA -0.186 3.886 4.320 -0.414 0.000 0.217 82 A C 1.879 179.106 177.584 -0.596 0.000 1.175 82 A CA 3.218 54.973 52.037 -0.470 0.000 0.627 82 A CB -0.942 17.691 19.000 -0.611 0.000 0.815 82 A HN 0.882 8.782 8.150 -0.220 0.118 0.443 83 L N -1.494 119.384 121.223 -0.575 0.000 2.017 83 L HA -0.330 3.212 4.340 -1.329 0.000 0.208 83 L C 1.699 178.329 176.870 -0.401 0.000 1.073 83 L CA 3.235 57.629 54.840 -0.744 0.000 0.745 83 L CB -0.994 40.759 42.059 -0.509 0.000 0.894 83 L HN -0.481 7.397 8.230 -0.422 0.099 0.432 84 K N -1.445 118.824 120.400 -0.218 0.000 2.025 84 K HA -0.332 3.947 4.320 -0.068 0.000 0.207 84 K C 3.047 179.650 176.600 0.006 0.000 1.049 84 K CA 3.083 59.323 56.287 -0.078 0.000 0.933 84 K CB -0.053 32.416 32.500 -0.052 0.000 0.714 84 K HN -0.336 7.720 8.250 -0.203 0.073 0.438 85 R N -0.351 120.135 120.500 -0.023 0.000 2.113 85 R HA -0.333 4.033 4.340 0.044 0.000 0.244 85 R C 2.291 178.664 176.300 0.122 0.000 1.142 85 R CA 2.754 58.878 56.100 0.041 0.000 0.953 85 R CB -0.645 29.658 30.300 0.006 0.000 0.860 85 R HN 0.467 8.563 8.270 -0.086 0.123 0.438 86 F N -3.820 116.022 119.950 -0.181 0.000 2.293 86 F HA -0.183 4.251 4.527 -0.155 0.000 0.300 86 F C 0.802 176.553 175.800 -0.082 0.000 1.086 86 F CA 1.405 59.315 58.000 -0.150 0.000 1.375 86 F CB -0.030 38.830 39.000 -0.233 0.000 1.045 86 F HN -0.065 8.332 8.300 0.156 -0.004 0.516 87 H N -4.953 114.124 119.070 0.011 0.000 2.503 87 H HA 0.131 4.702 4.556 0.024 0.000 0.296 87 H C -0.719 174.615 175.328 0.009 0.000 1.097 87 H CA 0.258 56.310 56.048 0.007 0.000 1.055 87 H CB -0.196 29.563 29.762 -0.005 0.000 1.580 87 H HN -0.184 8.088 8.280 0.272 0.171 0.546 88 N N -1.100 117.646 118.700 0.077 0.000 2.594 88 N HA 0.012 4.786 4.740 0.057 0.000 0.237 88 N C -0.360 175.146 175.510 -0.007 0.000 1.057 88 N CA 0.243 53.316 53.050 0.039 0.000 0.883 88 N CB 2.545 41.047 38.487 0.024 0.000 1.538 88 N HN -0.515 7.746 8.380 0.052 0.150 0.451 89 M N 1.645 121.210 119.600 -0.058 0.000 2.323 89 M HA -0.259 4.037 4.480 -0.306 0.000 0.386 89 M C -1.426 174.852 176.300 -0.035 0.000 1.525 89 M CA 1.721 56.907 55.300 -0.190 0.000 0.914 89 M CB -0.142 32.351 32.600 -0.177 0.000 2.042 89 M HN -0.856 7.407 8.290 -0.044 0.000 0.483 90 Y N 0.211 120.518 120.300 0.011 0.000 2.846 90 Y HA -0.261 4.314 4.550 0.042 0.000 0.116 90 Y C -1.959 173.987 175.900 0.075 0.000 1.850 90 Y CA -0.923 57.201 58.100 0.041 0.000 1.087 90 Y CB -1.931 36.547 38.460 0.029 0.000 1.717 90 Y HN 0.175 8.149 8.280 -0.510 0.000 0.317 91 P HA -0.085 4.409 4.420 0.124 0.000 0.214 91 P C 0.144 177.546 177.300 0.171 0.000 1.162 91 P CA 1.050 64.233 63.100 0.138 0.000 0.871 91 P CB 0.528 32.282 31.700 0.090 0.000 0.783 92 K N -2.468 118.058 120.400 0.210 0.000 2.032 92 K HA -0.235 4.178 4.320 0.155 0.000 0.218 92 K C 1.827 178.589 176.600 0.270 0.000 1.054 92 K CA 2.134 58.568 56.287 0.244 0.000 0.941 92 K CB -0.160 32.533 32.500 0.323 0.000 0.720 92 K HN -0.190 8.182 8.250 0.203 0.000 0.449 93 W N 0.524 121.854 121.300 0.051 0.000 1.564 93 W HA -0.063 4.605 4.660 0.012 0.000 0.480 93 W C -0.744 175.790 176.519 0.026 0.000 0.699 93 W CA -0.801 56.555 57.345 0.019 0.000 1.985 93 W CB -1.051 28.391 29.460 -0.030 0.000 1.738 93 W HN -0.296 8.223 8.180 0.566 0.000 0.218 94 K N 0.852 121.286 120.400 0.057 0.000 2.174 94 K HA 0.182 4.551 4.320 0.082 0.000 0.275 94 K C -0.234 176.371 176.600 0.010 0.000 1.015 94 K CA -0.083 56.233 56.287 0.047 0.000 0.933 94 K CB 1.288 33.815 32.500 0.045 0.000 1.025 94 K HN -0.288 7.912 8.250 -0.016 0.040 0.463 95 E N 0.313 120.539 120.200 0.043 0.000 2.393 95 E HA -0.036 4.385 4.350 0.117 0.000 0.278 95 E C -1.708 174.954 176.600 0.104 0.000 1.171 95 E CA -0.513 55.944 56.400 0.094 0.000 0.904 95 E CB 2.047 31.800 29.700 0.089 0.000 1.309 95 E HN -0.005 8.379 8.360 0.040 0.000 0.423 96 Y N -0.815 119.507 120.300 0.037 0.000 2.717 96 Y HA -0.028 4.587 4.550 0.108 0.000 0.330 96 Y C -0.400 175.545 175.900 0.074 0.000 1.217 96 Y CA 0.200 58.346 58.100 0.076 0.000 1.506 96 Y CB 0.189 38.696 38.460 0.079 0.000 1.268 96 Y HN -0.237 8.397 8.280 0.590 0.000 0.561 97 R N 4.976 125.415 120.500 -0.101 0.000 2.774 97 R HA -0.195 3.979 4.340 -0.277 0.000 0.269 97 R C -1.669 174.582 176.300 -0.082 0.000 1.068 97 R CA 0.514 56.511 56.100 -0.171 0.000 1.180 97 R CB 0.375 30.633 30.300 -0.071 0.000 1.077 97 R HN 0.347 8.670 8.270 0.088 0.000 0.513 98 Y N -0.882 119.299 120.300 -0.199 0.000 2.779 98 Y HA -0.070 4.495 4.550 0.026 0.000 0.340 98 Y C -1.757 174.133 175.900 -0.015 0.000 1.252 98 Y CA -0.222 57.823 58.100 -0.093 0.000 1.072 98 Y CB 1.600 39.919 38.460 -0.234 0.000 1.343 98 Y HN -0.056 8.204 8.280 -0.034 0.000 0.450 99 G N 2.801 110.965 108.800 -1.060 0.000 3.445 99 G HA2 -0.164 3.283 3.960 -0.855 0.000 0.634 99 G HA3 -0.164 3.535 3.960 -0.434 0.000 0.634 99 G C -2.001 172.763 174.900 -0.227 0.000 0.909 99 G CA 0.017 44.715 45.100 -0.670 0.000 0.740 99 G HN 0.057 7.080 8.290 -2.111 0.000 0.441 100 V N 4.098 123.923 119.914 -0.149 0.000 2.454 100 V HA 0.227 4.387 4.120 0.068 0.000 0.267 100 V C -2.577 173.550 176.094 0.054 0.000 0.993 100 V CA -0.684 61.628 62.300 0.019 0.000 0.836 100 V CB 0.217 32.078 31.823 0.064 0.000 1.055 100 V HN 0.437 8.503 8.190 -0.207 0.000 0.452 101 L N 6.594 127.853 121.223 0.059 0.000 2.356 101 L HA 0.515 4.895 4.340 0.067 0.000 0.277 101 L C -2.612 174.321 176.870 0.104 0.000 0.996 101 L CA -1.729 53.152 54.840 0.069 0.000 0.822 101 L CB 3.667 45.751 42.059 0.043 0.000 1.256 101 L HN -0.197 8.066 8.230 0.054 0.000 0.413 102 A N 7.611 130.504 122.820 0.121 0.000 2.341 102 A HA 0.381 4.777 4.320 0.128 0.000 0.326 102 A C -1.931 175.714 177.584 0.102 0.000 1.402 102 A CA -1.571 50.542 52.037 0.127 0.000 0.957 102 A CB 0.632 19.731 19.000 0.166 0.000 1.151 102 A HN 0.615 8.835 8.150 0.117 0.000 0.533 103 I N 5.759 126.399 120.570 0.117 0.000 2.304 103 I HA 0.059 4.285 4.170 0.094 0.000 0.291 103 I C -1.413 174.789 176.117 0.141 0.000 1.018 103 I CA -0.346 61.033 61.300 0.131 0.000 1.260 103 I CB 1.322 39.421 38.000 0.166 0.000 1.390 103 I HN 0.032 8.322 8.210 0.134 0.000 0.475 104 K N 8.287 128.747 120.400 0.100 0.000 2.316 104 K HA 0.643 5.107 4.320 -0.036 -0.166 0.267 104 K C -0.664 175.999 176.600 0.105 0.000 1.025 104 K CA -1.225 55.084 56.287 0.037 0.000 0.896 104 K CB 0.756 33.262 32.500 0.010 0.000 1.124 104 K HN 0.237 8.537 8.250 0.084 0.000 0.451 105 F N 3.005 123.005 119.950 0.083 0.000 2.577 105 F HA 0.842 5.616 4.527 0.060 -0.212 0.318 105 F C -2.568 173.288 175.800 0.094 0.000 1.065 105 F CA -3.065 54.993 58.000 0.096 0.000 0.929 105 F CB 3.911 43.018 39.000 0.180 0.000 1.237 105 F HN 0.566 8.663 8.300 -0.338 0.000 0.468 106 R N 0.996 121.731 120.500 0.392 0.000 2.371 106 R HA 0.430 4.837 4.340 0.112 0.000 0.312 106 R C -0.880 175.640 176.300 0.366 0.000 0.980 106 R CA -1.941 54.310 56.100 0.253 0.000 0.867 106 R CB 3.082 33.452 30.300 0.115 0.000 1.163 106 R HN 0.934 9.306 8.270 0.380 0.125 0.492 107 V N 6.298 126.472 119.914 0.433 0.000 2.720 107 V HA -0.286 4.041 4.120 0.346 0.000 0.307 107 V C -1.000 175.201 176.094 0.177 0.000 1.071 107 V CA 0.936 63.432 62.300 0.327 0.000 1.199 107 V CB 0.822 32.824 31.823 0.299 0.000 0.900 107 V HN 0.494 8.939 8.190 0.424 0.000 0.494 108 L N 7.170 128.474 121.223 0.134 0.000 2.292 108 L HA 0.094 4.483 4.340 0.081 0.000 0.284 108 L C 0.333 177.243 176.870 0.067 0.000 1.065 108 L CA 0.247 55.138 54.840 0.085 0.000 0.806 108 L CB -0.182 41.915 42.059 0.063 0.000 1.175 108 L HN -0.233 8.079 8.230 0.135 0.000 0.431 109 G N 3.100 111.932 108.800 0.053 0.000 2.169 109 G HA2 -0.161 3.818 3.960 0.033 0.000 0.173 109 G HA3 -0.161 3.824 3.960 0.042 0.000 0.173 109 G C -0.730 174.192 174.900 0.036 0.000 2.429 109 G CA -0.518 44.607 45.100 0.041 0.000 1.467 109 G HN 0.267 8.587 8.290 0.051 0.000 0.454 110 R N 3.050 123.574 120.500 0.040 0.000 2.829 110 R HA -0.165 4.190 4.340 0.026 0.000 0.267 110 R C -1.057 175.261 176.300 0.029 0.000 0.985 110 R CA 0.151 56.270 56.100 0.032 0.000 1.128 110 R CB 0.691 31.012 30.300 0.034 0.000 1.010 110 R HN 0.114 8.412 8.270 0.047 0.000 0.449 111 D N 0.252 120.665 120.400 0.022 0.000 2.264 111 D HA 0.039 4.692 4.640 0.021 0.000 0.250 111 D C -0.219 176.092 176.300 0.018 0.000 1.113 111 D CA -0.096 53.916 54.000 0.019 0.000 0.871 111 D CB 0.477 41.285 40.800 0.014 0.000 1.167 111 D HN 0.137 8.518 8.370 0.019 0.000 0.447 112 K N 1.450 121.861 120.400 0.018 0.000 2.213 112 K HA 0.148 4.475 4.320 0.012 0.000 0.254 112 K C -0.299 176.308 176.600 0.013 0.000 1.062 112 K CA -0.901 55.395 56.287 0.015 0.000 0.884 112 K CB 1.289 33.800 32.500 0.019 0.000 1.437 112 K HN 0.098 8.360 8.250 0.019 0.000 0.464 113 E N 0.000 120.206 120.200 0.010 0.000 2.725 113 E HA 0.000 4.355 4.350 0.008 0.000 0.291 113 E CA 0.000 56.405 56.400 0.009 0.000 0.976 113 E CB 0.000 29.704 29.700 0.007 0.000 0.812 113 E HN 0.000 8.365 8.360 0.009 0.000 0.440