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 2ds4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEVD PAKCVLQGED LHRAREKQTA SFTLLCKDAA GEIMGRGGDN DATA SEQUENCE VQVAVVPKDK KDSPVRTMVQ DNKDGTYYIS YTPKEPGVYT VWVCIKEQHV DATA SEQUENCE QGSPFTVTVR RKH 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.423 115.278 115.700 0.002 0.000 3.427 2 S HA -0.256 4.215 4.470 0.002 0.000 0.373 2 S C -1.013 173.588 174.600 0.003 0.000 0.973 2 S CA 0.630 58.831 58.200 0.002 0.000 1.218 2 S CB 0.102 63.303 63.200 0.002 0.000 0.912 2 S HN -0.091 8.220 8.310 0.001 0.000 0.483 3 S N -0.701 115.001 115.700 0.004 0.000 2.600 3 S HA 0.154 4.627 4.470 0.005 0.000 0.300 3 S C -0.954 173.649 174.600 0.005 0.000 1.087 3 S CA -0.336 57.867 58.200 0.005 0.000 0.965 3 S CB 2.294 65.498 63.200 0.006 0.000 1.089 3 S HN -0.586 7.722 8.310 0.003 0.004 0.496 4 G N 1.626 110.430 108.800 0.006 0.000 2.267 4 G HA2 0.152 4.116 3.960 0.007 0.000 0.285 4 G HA3 0.152 4.116 3.960 0.006 0.000 0.285 4 G C -1.474 173.430 174.900 0.008 0.000 1.323 4 G CA 0.818 45.922 45.100 0.007 0.000 1.306 4 G HN 0.296 8.590 8.290 0.007 0.000 0.617 5 S N 2.956 118.662 115.700 0.009 0.000 2.593 5 S HA -0.011 4.650 4.470 0.011 -0.184 0.269 5 S C 1.184 175.789 174.600 0.010 0.000 1.334 5 S CA -0.902 57.305 58.200 0.011 0.000 1.015 5 S CB 1.027 64.235 63.200 0.014 0.000 0.912 5 S HN -0.135 8.181 8.310 0.009 0.000 0.541 6 S N 3.554 119.260 115.700 0.009 0.000 2.348 6 S HA -0.184 4.290 4.470 0.007 0.000 0.221 6 S C 0.517 175.122 174.600 0.008 0.000 1.033 6 S CA 2.181 60.385 58.200 0.008 0.000 1.010 6 S CB 0.390 63.595 63.200 0.007 0.000 0.891 6 S HN 0.300 8.842 8.310 0.011 -0.225 0.442 7 G N -1.614 107.192 108.800 0.009 0.000 4.120 7 G HA2 -0.033 3.933 3.960 0.009 0.000 0.209 7 G HA3 -0.033 3.932 3.960 0.008 0.000 0.209 7 G C -2.119 172.788 174.900 0.012 0.000 1.430 7 G CA 0.004 45.110 45.100 0.010 0.000 0.975 7 G HN -0.114 8.182 8.290 0.011 0.000 0.525 8 E N -1.077 119.131 120.200 0.013 0.000 2.459 8 E HA 0.152 4.514 4.350 0.021 0.000 0.275 8 E C -2.149 174.463 176.600 0.020 0.000 0.987 8 E CA -1.385 55.025 56.400 0.017 0.000 0.828 8 E CB 2.139 31.849 29.700 0.015 0.000 1.428 8 E HN -0.678 7.688 8.360 0.011 0.000 0.457 9 V N -0.336 119.594 119.914 0.027 0.000 2.686 9 V HA -0.267 3.967 4.120 0.032 -0.095 0.295 9 V C -1.294 174.811 176.094 0.017 0.000 1.055 9 V CA 0.585 62.903 62.300 0.031 0.000 1.050 9 V CB 1.057 32.910 31.823 0.049 0.000 0.984 9 V HN 0.281 8.489 8.190 0.030 0.000 0.482 10 D N 7.303 127.711 120.400 0.014 0.000 2.502 10 D HA 0.381 5.015 4.640 -0.009 0.000 0.249 10 D C -0.546 175.750 176.300 -0.007 0.000 1.092 10 D CA -3.344 50.655 54.000 -0.002 0.000 0.839 10 D CB 2.143 42.940 40.800 -0.005 0.000 1.264 10 D HN 0.220 8.603 8.370 0.021 0.000 0.511 11 P HA -0.071 4.341 4.420 -0.014 0.000 0.217 11 P C 0.295 177.563 177.300 -0.053 0.000 1.151 11 P CA 1.685 64.761 63.100 -0.039 0.000 0.828 11 P CB 0.722 32.378 31.700 -0.072 0.000 0.788 12 A N -3.267 119.508 122.820 -0.075 0.000 2.121 12 A HA -0.162 4.100 4.320 -0.096 0.000 0.218 12 A C 1.322 178.892 177.584 -0.024 0.000 1.154 12 A CA 2.183 54.177 52.037 -0.072 0.000 0.679 12 A CB -0.598 18.355 19.000 -0.078 0.000 0.795 12 A HN -0.439 7.780 8.150 -0.076 -0.114 0.458 13 K N -5.551 114.843 120.400 -0.011 0.000 2.334 13 K HA 0.091 4.414 4.320 0.006 0.000 0.195 13 K C 0.057 176.669 176.600 0.020 0.000 1.045 13 K CA -0.427 55.863 56.287 0.006 0.000 1.004 13 K CB 0.842 33.347 32.500 0.008 0.000 0.837 13 K HN -0.380 7.787 8.250 -0.015 0.073 0.510 14 C N -1.348 117.966 119.300 0.024 0.000 2.727 14 C HA -0.324 4.168 4.460 0.053 0.000 0.401 14 C C -0.479 174.543 174.990 0.054 0.000 1.294 14 C CA 2.802 61.847 59.018 0.046 0.000 2.134 14 C CB 0.651 28.421 27.740 0.050 0.000 2.724 14 C HN -0.569 7.552 8.230 0.012 0.116 0.677 15 V N -3.050 116.906 119.914 0.071 0.000 3.181 15 V HA 0.353 4.511 4.120 0.065 0.000 0.308 15 V C -1.911 174.242 176.094 0.100 0.000 1.214 15 V CA -1.968 60.374 62.300 0.070 0.000 1.053 15 V CB 2.983 34.836 31.823 0.051 0.000 1.069 15 V HN -0.320 7.920 8.190 0.082 0.000 0.441 16 L N -0.698 120.576 121.223 0.084 0.000 2.334 16 L HA 0.436 4.888 4.340 0.187 0.000 0.273 16 L C -0.614 176.308 176.870 0.088 0.000 1.013 16 L CA -0.960 53.947 54.840 0.112 0.000 0.816 16 L CB 1.647 43.733 42.059 0.044 0.000 1.278 16 L HN -0.076 8.185 8.230 0.051 0.000 0.431 17 Q N 0.899 120.790 119.800 0.151 0.000 2.377 17 Q HA 0.342 4.726 4.340 0.073 0.000 0.271 17 Q C -1.025 175.064 176.000 0.150 0.000 1.077 17 Q CA -1.334 54.542 55.803 0.123 0.000 0.820 17 Q CB 4.062 32.878 28.738 0.129 0.000 1.347 17 Q HN 0.824 9.238 8.270 0.240 0.000 0.444 18 G N 0.992 109.848 108.800 0.094 0.000 2.326 18 G HA2 -0.175 3.848 3.960 0.105 0.000 0.478 18 G HA3 -0.175 3.872 3.960 0.144 0.000 0.478 18 G C -2.248 172.677 174.900 0.042 0.000 1.551 18 G CA -0.581 44.578 45.100 0.098 0.000 0.946 18 G HN 0.078 8.406 8.290 0.063 0.000 0.671 19 E N 1.332 121.558 120.200 0.042 0.000 2.349 19 E HA -0.016 4.337 4.350 0.006 0.000 0.265 19 E C -0.042 176.571 176.600 0.020 0.000 1.064 19 E CA -0.220 56.192 56.400 0.021 0.000 0.886 19 E CB 0.331 30.045 29.700 0.023 0.000 1.036 19 E HN 0.109 8.503 8.360 0.058 0.000 0.413 20 D N -0.275 120.129 120.400 0.008 0.000 2.720 20 D HA -0.293 4.354 4.640 0.013 0.000 0.229 20 D C 0.634 176.959 176.300 0.041 0.000 1.198 20 D CA 1.069 55.083 54.000 0.023 0.000 0.639 20 D CB -0.842 39.978 40.800 0.034 0.000 1.003 20 D HN 0.424 8.791 8.370 -0.004 0.000 0.411 21 L N -1.517 119.710 121.223 0.007 0.000 2.362 21 L HA -0.184 4.146 4.340 -0.017 0.000 0.219 21 L C 0.983 177.853 176.870 0.001 0.000 1.134 21 L CA 1.848 56.657 54.840 -0.051 0.000 0.807 21 L CB 0.146 42.063 42.059 -0.237 0.000 0.927 21 L HN 0.409 8.630 8.230 -0.022 -0.004 0.447 22 H N -3.611 115.396 119.070 -0.105 0.000 2.488 22 H HA 0.255 4.850 4.556 0.065 0.000 0.294 22 H C -0.860 174.504 175.328 0.060 0.000 1.088 22 H CA -0.688 55.356 56.048 -0.005 0.000 1.086 22 H CB 0.006 29.748 29.762 -0.034 0.000 1.569 22 H HN -0.231 8.094 8.280 0.168 0.056 0.548 23 R N -0.113 120.480 120.500 0.155 0.000 2.515 23 R HA 0.301 4.719 4.340 0.130 0.000 0.291 23 R C -2.669 173.703 176.300 0.120 0.000 1.046 23 R CA -1.282 54.893 56.100 0.124 0.000 0.914 23 R CB 2.199 32.553 30.300 0.089 0.000 1.191 23 R HN -0.694 7.499 8.270 0.139 0.161 0.435 24 A N 3.704 126.600 122.820 0.126 0.000 2.479 24 A HA 0.352 4.721 4.320 0.080 0.000 0.296 24 A C -2.718 174.914 177.584 0.079 0.000 1.121 24 A CA -1.423 50.681 52.037 0.111 0.000 0.743 24 A CB 3.329 22.442 19.000 0.190 0.000 1.323 24 A HN -0.008 8.219 8.150 0.128 0.000 0.415 25 R N -0.668 119.862 120.500 0.050 0.000 2.562 25 R HA 0.104 4.478 4.340 0.057 0.000 0.298 25 R C -1.580 174.741 176.300 0.035 0.000 0.961 25 R CA -1.406 54.721 56.100 0.045 0.000 0.881 25 R CB 3.271 33.592 30.300 0.034 0.000 1.159 25 R HN 0.121 8.409 8.270 0.031 0.000 0.450 26 E N 5.125 125.352 120.200 0.046 0.000 2.568 26 E HA -0.339 4.034 4.350 0.038 0.000 0.262 26 E C -0.019 176.594 176.600 0.022 0.000 0.961 26 E CA 1.579 58.003 56.400 0.040 0.000 0.945 26 E CB 0.117 29.850 29.700 0.054 0.000 0.924 26 E HN 0.271 8.554 8.360 0.056 0.111 0.467 27 K N -0.208 120.199 120.400 0.011 0.000 3.156 27 K HA -0.497 3.932 4.320 -0.002 -0.110 0.266 27 K C -1.463 175.131 176.600 -0.010 0.000 0.966 27 K CA 1.551 57.839 56.287 0.002 0.000 0.719 27 K CB -2.313 30.192 32.500 0.008 0.000 1.333 27 K HN 0.106 8.363 8.250 0.011 0.000 0.468 28 Q N -2.512 117.274 119.800 -0.022 0.000 2.413 28 Q HA 0.153 4.473 4.340 -0.034 0.000 0.276 28 Q C -1.452 174.492 176.000 -0.093 0.000 1.099 28 Q CA -1.042 54.736 55.803 -0.043 0.000 0.814 28 Q CB 4.227 32.946 28.738 -0.030 0.000 1.379 28 Q HN -0.621 7.635 8.270 -0.020 0.002 0.436 29 T N 6.264 120.753 114.554 -0.108 0.000 2.811 29 T HA 0.247 4.621 4.350 -0.199 -0.144 0.309 29 T C -1.103 173.458 174.700 -0.231 0.000 1.005 29 T CA 0.261 62.262 62.100 -0.166 0.000 0.955 29 T CB -0.220 68.582 68.868 -0.110 0.000 0.970 29 T HN 0.291 8.485 8.240 -0.077 0.000 0.496 30 A N 8.504 131.061 122.820 -0.439 0.000 2.276 30 A HA 0.381 4.565 4.320 -0.227 0.000 0.316 30 A C -1.684 175.668 177.584 -0.386 0.000 1.229 30 A CA -1.223 50.554 52.037 -0.433 0.000 0.851 30 A CB 1.811 20.455 19.000 -0.594 0.000 1.165 30 A HN 0.592 8.376 8.150 -0.610 0.000 0.513 31 S N 2.828 118.422 115.700 -0.176 0.000 2.542 31 S HA 1.018 5.430 4.470 -0.370 -0.163 0.293 31 S C -0.903 173.710 174.600 0.021 0.000 1.089 31 S CA -1.453 56.600 58.200 -0.245 0.000 0.961 31 S CB 3.017 65.956 63.200 -0.436 0.000 1.062 31 S HN 0.146 8.391 8.310 -0.108 0.000 0.483 32 F N -3.052 116.855 119.950 -0.072 0.000 2.662 32 F HA 0.559 5.117 4.527 0.052 0.000 0.312 32 F C -1.925 173.936 175.800 0.102 0.000 1.113 32 F CA -1.739 56.287 58.000 0.043 0.000 0.951 32 F CB 1.659 40.711 39.000 0.086 0.000 1.344 32 F HN 0.157 7.937 8.300 -0.867 0.000 0.462 33 T N 2.124 116.862 114.554 0.308 0.000 2.829 33 T HA 0.479 5.130 4.350 0.221 -0.169 0.282 33 T C -1.579 173.303 174.700 0.304 0.000 0.990 33 T CA -0.295 61.958 62.100 0.254 0.000 1.028 33 T CB 1.711 70.703 68.868 0.205 0.000 0.951 33 T HN 0.106 8.551 8.240 0.341 0.000 0.460 34 L N 8.119 129.515 121.223 0.288 0.000 2.277 34 L HA 0.453 4.964 4.340 0.285 0.000 0.284 34 L C -1.941 175.075 176.870 0.243 0.000 1.028 34 L CA -1.106 53.907 54.840 0.287 0.000 0.835 34 L CB 1.555 43.789 42.059 0.291 0.000 1.215 34 L HN -0.266 8.127 8.230 0.272 0.000 0.425 35 L N 6.550 127.882 121.223 0.182 0.000 2.349 35 L HA 0.193 4.617 4.340 0.141 0.000 0.275 35 L C -0.355 176.597 176.870 0.138 0.000 1.115 35 L CA -0.096 54.829 54.840 0.141 0.000 0.820 35 L CB 0.896 43.016 42.059 0.102 0.000 1.135 35 L HN -0.153 8.180 8.230 0.172 0.000 0.445 36 C N 4.284 123.665 119.300 0.135 0.000 2.281 36 C HA 0.307 4.836 4.460 0.115 0.000 0.325 36 C C -1.098 173.939 174.990 0.080 0.000 1.282 36 C CA -1.727 57.364 59.018 0.122 0.000 1.640 36 C CB -0.735 27.105 27.740 0.166 0.000 2.288 36 C HN 0.224 8.530 8.230 0.127 0.000 0.507 37 K N 4.167 124.604 120.400 0.062 0.000 2.281 37 K HA 0.544 4.992 4.320 0.042 -0.103 0.242 37 K C -0.794 175.827 176.600 0.034 0.000 0.971 37 K CA -1.561 54.752 56.287 0.043 0.000 0.834 37 K CB 3.595 36.117 32.500 0.036 0.000 1.181 37 K HN -0.356 7.932 8.250 0.062 0.000 0.435 38 D N 0.646 121.062 120.400 0.027 0.000 2.478 38 D HA 0.257 5.026 4.640 0.022 -0.116 0.269 38 D C 1.602 177.910 176.300 0.013 0.000 1.232 38 D CA -1.738 52.275 54.000 0.020 0.000 1.059 38 D CB 0.727 41.538 40.800 0.018 0.000 1.104 38 D HN 0.038 8.424 8.370 0.026 0.000 0.566 39 A N -2.518 120.307 122.820 0.009 0.000 2.070 39 A HA -0.309 4.012 4.320 0.001 0.000 0.220 39 A C -0.063 177.524 177.584 0.005 0.000 1.159 39 A CA 2.586 54.625 52.037 0.004 0.000 0.656 39 A CB -0.370 18.631 19.000 0.002 0.000 0.800 39 A HN 0.032 8.188 8.150 0.010 0.000 0.453 40 A N -5.462 117.363 122.820 0.007 0.000 2.238 40 A HA -0.065 4.258 4.320 0.005 0.000 0.208 40 A C 0.825 178.414 177.584 0.009 0.000 1.177 40 A CA -0.071 51.971 52.037 0.007 0.000 0.804 40 A CB -0.383 18.622 19.000 0.008 0.000 0.823 40 A HN -0.264 8.007 8.150 0.009 -0.115 0.482 41 G N -1.368 107.438 108.800 0.010 0.000 2.160 41 G HA2 -0.388 3.580 3.960 0.014 0.000 0.251 41 G HA3 -0.388 3.578 3.960 0.010 0.000 0.251 41 G C -0.892 174.017 174.900 0.015 0.000 1.008 41 G CA 0.083 45.191 45.100 0.013 0.000 0.724 41 G HN -0.039 8.118 8.290 0.011 0.140 0.514 42 E N -2.524 117.686 120.200 0.016 0.000 2.299 42 E HA 0.402 4.762 4.350 0.017 0.000 0.265 42 E C -0.962 175.651 176.600 0.021 0.000 0.911 42 E CA -2.713 53.697 56.400 0.017 0.000 0.789 42 E CB 2.644 32.352 29.700 0.013 0.000 1.246 42 E HN -0.243 8.419 8.360 0.016 -0.293 0.427 43 I N 1.062 121.645 120.570 0.022 0.000 2.741 43 I HA -0.215 3.974 4.170 0.031 0.000 0.288 43 I C 0.588 176.718 176.117 0.022 0.000 1.192 43 I CA 1.035 62.349 61.300 0.025 0.000 1.426 43 I CB -0.778 37.235 38.000 0.022 0.000 1.367 43 I HN 0.516 8.738 8.210 0.019 0.000 0.563 44 M N 4.076 123.691 119.600 0.026 0.000 2.534 44 M HA 0.231 4.722 4.480 0.019 0.000 0.263 44 M C 0.782 177.093 176.300 0.018 0.000 1.152 44 M CA 0.525 55.839 55.300 0.023 0.000 1.145 44 M CB 1.470 34.088 32.600 0.029 0.000 1.333 44 M HN -0.366 7.944 8.290 0.033 0.000 0.477 45 G N -0.484 108.327 108.800 0.019 0.000 2.314 45 G HA2 -0.392 3.572 3.960 0.007 0.000 0.292 45 G HA3 -0.392 3.571 3.960 0.006 0.000 0.292 45 G C -0.895 174.007 174.900 0.004 0.000 1.059 45 G CA 0.372 45.478 45.100 0.009 0.000 0.982 45 G HN 0.270 8.575 8.290 0.026 0.000 0.505 46 R N -2.119 118.387 120.500 0.011 0.000 2.795 46 R HA 0.339 4.675 4.340 -0.006 0.000 0.268 46 R C -1.599 174.707 176.300 0.010 0.000 1.041 46 R CA -1.397 54.708 56.100 0.007 0.000 0.927 46 R CB 3.007 33.318 30.300 0.017 0.000 1.235 46 R HN -0.438 7.845 8.270 0.022 0.000 0.463 47 G N -2.016 106.787 108.800 0.006 0.000 3.356 47 G HA2 0.208 4.189 3.960 0.036 0.000 0.178 47 G HA3 0.208 4.141 3.960 -0.045 0.000 0.178 47 G C -1.390 173.552 174.900 0.069 0.000 1.130 47 G CA -1.274 43.834 45.100 0.013 0.000 0.800 47 G HN 0.228 8.520 8.290 0.003 0.000 0.669 48 G N 1.682 110.526 108.800 0.073 0.000 2.323 48 G HA2 -0.327 3.681 3.960 0.080 0.000 0.292 48 G HA3 -0.327 3.668 3.960 0.058 0.000 0.292 48 G C -0.440 174.530 174.900 0.117 0.000 1.040 48 G CA 0.455 45.605 45.100 0.084 0.000 0.942 48 G HN 0.310 8.625 8.290 0.042 0.000 0.506 49 D N -0.661 119.862 120.400 0.205 0.000 2.350 49 D HA 0.175 4.877 4.640 0.103 0.000 0.238 49 D C -1.005 175.370 176.300 0.124 0.000 0.989 49 D CA -1.147 52.953 54.000 0.167 0.000 0.921 49 D CB 2.537 43.454 40.800 0.196 0.000 1.297 49 D HN -0.448 8.102 8.370 0.300 0.000 0.490 50 N N 1.435 120.155 118.700 0.033 0.000 2.500 50 N HA 0.123 4.876 4.740 0.022 0.000 0.236 50 N C -1.408 174.052 175.510 -0.084 0.000 1.022 50 N CA -0.289 52.759 53.050 -0.003 0.000 0.935 50 N CB 0.788 39.282 38.487 0.012 0.000 1.147 50 N HN 0.215 8.613 8.380 0.029 0.000 0.512 51 V N 4.390 124.192 119.914 -0.186 0.000 2.481 51 V HA 0.106 4.100 4.120 -0.210 0.000 0.286 51 V C -0.134 175.901 176.094 -0.098 0.000 1.042 51 V CA -0.739 61.408 62.300 -0.256 0.000 0.928 51 V CB 0.710 32.167 31.823 -0.609 0.000 0.986 51 V HN 0.191 8.285 8.190 -0.160 0.000 0.462 52 Q N 7.810 127.588 119.800 -0.037 0.000 2.339 52 Q HA 0.389 4.740 4.340 0.018 0.000 0.268 52 Q C -1.863 174.176 176.000 0.066 0.000 1.027 52 Q CA -1.485 54.333 55.803 0.025 0.000 0.759 52 Q CB 1.927 30.698 28.738 0.056 0.000 1.244 52 Q HN 0.280 8.526 8.270 -0.040 0.000 0.464 53 V N 5.014 124.967 119.914 0.064 0.000 2.487 53 V HA 0.898 5.348 4.120 0.133 -0.250 0.298 53 V C -1.571 174.559 176.094 0.060 0.000 1.028 53 V CA -1.509 60.849 62.300 0.097 0.000 0.860 53 V CB 1.964 33.853 31.823 0.110 0.000 0.991 53 V HN 0.541 8.756 8.190 0.041 0.000 0.427 54 A N 6.640 129.491 122.820 0.053 0.000 2.491 54 A HA 0.400 4.685 4.320 -0.059 0.000 0.293 54 A C -2.464 175.038 177.584 -0.137 0.000 1.047 54 A CA -0.053 51.947 52.037 -0.063 0.000 0.735 54 A CB 3.459 22.373 19.000 -0.143 0.000 1.281 54 A HN 0.283 8.498 8.150 0.108 0.000 0.398 55 V N 4.628 124.446 119.914 -0.161 0.000 2.435 55 V HA 0.617 4.831 4.120 -0.182 -0.203 0.290 55 V C -1.327 174.683 176.094 -0.141 0.000 1.030 55 V CA -1.995 60.196 62.300 -0.182 0.000 0.881 55 V CB 1.531 33.196 31.823 -0.264 0.000 0.983 55 V HN 0.465 8.582 8.190 -0.123 0.000 0.445 56 V N 4.441 124.280 119.914 -0.126 0.000 2.709 56 V HA 0.450 4.536 4.120 -0.057 0.000 0.308 56 V C -2.397 173.661 176.094 -0.060 0.000 1.062 56 V CA -4.360 57.873 62.300 -0.111 0.000 0.901 56 V CB 3.294 34.945 31.823 -0.287 0.000 1.003 56 V HN 0.292 8.411 8.190 -0.119 0.000 0.425 57 P HA 0.202 4.132 4.420 -1.034 -0.131 0.271 57 P C -0.694 176.415 177.300 -0.317 0.000 1.220 57 P CA -0.766 61.999 63.100 -0.559 0.000 0.768 57 P CB 0.308 31.659 31.700 -0.581 0.000 0.848 58 K N 2.746 122.968 120.400 -0.296 0.000 2.442 58 K HA -0.333 3.926 4.320 -0.103 0.000 0.198 58 K C 0.703 177.218 176.600 -0.141 0.000 1.044 58 K CA 1.832 58.026 56.287 -0.155 0.000 0.948 58 K CB 0.021 32.455 32.500 -0.111 0.000 0.762 58 K HN -0.086 7.928 8.250 -0.394 0.000 0.472 59 D N -1.925 118.360 120.400 -0.192 0.000 2.154 59 D HA -0.162 4.417 4.640 -0.102 0.000 0.211 59 D C -0.542 175.694 176.300 -0.108 0.000 0.977 59 D CA 2.336 56.255 54.000 -0.136 0.000 0.869 59 D CB 0.302 41.015 40.800 -0.146 0.000 1.022 59 D HN 0.409 8.539 8.370 -0.288 0.067 0.461 60 K N -3.956 116.370 120.400 -0.122 0.000 2.185 60 K HA 0.095 4.372 4.320 -0.071 0.000 0.240 60 K C -0.916 175.627 176.600 -0.094 0.000 0.983 60 K CA -1.481 54.753 56.287 -0.089 0.000 0.873 60 K CB 1.930 34.387 32.500 -0.071 0.000 1.118 60 K HN -0.274 7.878 8.250 -0.164 0.000 0.441 61 K N -0.497 119.858 120.400 -0.076 0.000 2.424 61 K HA 0.081 4.338 4.320 -0.106 0.000 0.198 61 K C 0.068 176.620 176.600 -0.081 0.000 1.190 61 K CA 1.033 57.269 56.287 -0.086 0.000 0.935 61 K CB 0.879 33.336 32.500 -0.071 0.000 1.087 61 K HN 0.255 8.467 8.250 -0.063 0.000 0.524 62 D N -0.348 120.016 120.400 -0.061 0.000 2.363 62 D HA -0.035 4.570 4.640 -0.057 0.000 0.220 62 D C -0.196 176.077 176.300 -0.046 0.000 0.994 62 D CA 1.774 55.743 54.000 -0.051 0.000 0.890 62 D CB -0.058 40.719 40.800 -0.038 0.000 0.906 62 D HN -0.116 8.221 8.370 -0.055 0.000 0.530 63 S N 0.154 115.827 115.700 -0.046 0.000 2.543 63 S HA 0.417 4.874 4.470 -0.021 0.000 0.299 63 S C -1.458 173.128 174.600 -0.023 0.000 1.125 63 S CA -2.395 55.789 58.200 -0.027 0.000 1.098 63 S CB 0.716 63.906 63.200 -0.017 0.000 1.063 63 S HN -0.267 7.944 8.310 -0.056 0.065 0.493 64 P HA 0.026 4.407 4.420 -0.065 0.000 0.288 64 P C -1.219 176.088 177.300 0.012 0.000 1.291 64 P CA -0.692 62.386 63.100 -0.037 0.000 0.766 64 P CB 0.988 32.656 31.700 -0.053 0.000 1.242 65 V N -1.114 118.799 119.914 -0.002 0.000 2.709 65 V HA 0.039 4.179 4.120 0.034 0.000 0.308 65 V C -0.825 175.268 176.094 -0.002 0.000 1.062 65 V CA -1.459 60.849 62.300 0.013 0.000 0.901 65 V CB 2.793 34.617 31.823 0.001 0.000 1.003 65 V HN -0.190 7.977 8.190 -0.038 0.000 0.425 66 R N 6.670 127.177 120.500 0.011 0.000 2.484 66 R HA -0.038 4.307 4.340 0.009 0.000 0.293 66 R C -0.769 175.558 176.300 0.044 0.000 1.023 66 R CA 1.242 57.352 56.100 0.018 0.000 1.037 66 R CB 0.406 30.715 30.300 0.017 0.000 0.951 66 R HN 0.582 8.860 8.270 0.013 0.000 0.418 67 T N -0.710 113.865 114.554 0.035 0.000 2.883 67 T HA 0.780 5.318 4.350 0.106 -0.124 0.296 67 T C -1.168 173.547 174.700 0.026 0.000 1.117 67 T CA -1.995 60.139 62.100 0.056 0.000 1.006 67 T CB 2.842 71.739 68.868 0.049 0.000 1.191 67 T HN -0.118 8.132 8.240 0.017 0.000 0.508 68 M N 1.176 120.784 119.600 0.013 0.000 2.484 68 M HA 0.308 4.791 4.480 0.004 0.000 0.289 68 M C -2.719 173.567 176.300 -0.024 0.000 1.206 68 M CA -0.716 54.578 55.300 -0.010 0.000 0.892 68 M CB 3.787 36.368 32.600 -0.032 0.000 1.712 68 M HN 0.782 9.087 8.290 0.025 0.000 0.462 69 V N 4.552 124.471 119.914 0.009 0.000 2.610 69 V HA 0.597 4.902 4.120 0.011 -0.178 0.298 69 V C -2.036 174.108 176.094 0.084 0.000 1.067 69 V CA -0.721 61.603 62.300 0.039 0.000 0.894 69 V CB 2.421 34.276 31.823 0.053 0.000 1.015 69 V HN 0.216 8.418 8.190 0.020 0.000 0.432 70 Q N 8.930 128.805 119.800 0.125 0.000 2.506 70 Q HA 0.222 4.620 4.340 0.096 0.000 0.242 70 Q C -1.223 174.857 176.000 0.132 0.000 1.060 70 Q CA -1.819 54.061 55.803 0.128 0.000 0.826 70 Q CB 0.857 29.686 28.738 0.152 0.000 1.169 70 Q HN 0.473 8.823 8.270 0.134 0.000 0.521 71 D N 7.326 127.805 120.400 0.131 0.000 2.533 71 D HA -0.165 4.557 4.640 0.137 0.000 0.236 71 D C -0.701 175.555 176.300 -0.073 0.000 1.137 71 D CA 1.209 55.258 54.000 0.080 0.000 0.867 71 D CB 0.943 41.822 40.800 0.132 0.000 1.170 71 D HN 0.056 8.503 8.370 0.128 0.000 0.474 72 N N 4.612 123.158 118.700 -0.257 0.000 2.454 72 N HA -0.029 4.634 4.740 -0.129 0.000 0.177 72 N C -0.173 175.214 175.510 -0.205 0.000 1.049 72 N CA 0.875 53.799 53.050 -0.211 0.000 0.887 72 N CB 0.853 39.203 38.487 -0.228 0.000 1.095 72 N HN 0.090 8.156 8.380 -0.523 0.000 0.446 73 K N -4.706 115.513 120.400 -0.301 0.000 3.129 73 K HA -0.363 3.845 4.320 -0.187 0.000 0.273 73 K C -1.832 174.687 176.600 -0.134 0.000 1.123 73 K CA 1.160 57.340 56.287 -0.179 0.000 0.800 73 K CB -2.286 30.164 32.500 -0.084 0.000 1.238 73 K HN -0.105 7.953 8.250 -0.527 -0.124 0.492 74 D N -4.156 116.144 120.400 -0.167 0.000 2.457 74 D HA -0.028 4.568 4.640 -0.073 0.000 0.254 74 D C -0.195 176.057 176.300 -0.081 0.000 1.097 74 D CA 0.248 54.186 54.000 -0.102 0.000 0.870 74 D CB 1.361 42.104 40.800 -0.095 0.000 1.253 74 D HN -0.069 8.130 8.370 -0.254 0.019 0.500 75 G N -3.080 105.653 108.800 -0.112 0.000 3.254 75 G HA2 -0.197 3.987 3.960 -0.004 0.000 0.219 75 G HA3 -0.197 3.753 3.960 -0.016 0.000 0.219 75 G C -2.214 172.679 174.900 -0.010 0.000 0.964 75 G CA 0.022 45.099 45.100 -0.037 0.000 0.823 75 G HN -0.130 8.037 8.290 -0.205 0.000 0.579 76 T N -2.225 112.281 114.554 -0.079 0.000 2.928 76 T HA 0.657 5.268 4.350 0.120 -0.189 0.296 76 T C -1.169 173.494 174.700 -0.062 0.000 1.000 76 T CA -2.128 59.977 62.100 0.009 0.000 0.989 76 T CB 1.985 70.870 68.868 0.028 0.000 1.005 76 T HN -0.664 7.485 8.240 -0.151 0.000 0.442 77 Y N 4.163 124.511 120.300 0.080 0.000 2.354 77 Y HA -0.032 4.565 4.550 0.078 0.000 0.322 77 Y C -1.095 174.885 175.900 0.133 0.000 1.253 77 Y CA -0.354 57.798 58.100 0.086 0.000 1.272 77 Y CB 2.461 40.962 38.460 0.069 0.000 1.255 77 Y HN -0.224 8.292 8.280 0.393 0.000 0.500 78 Y N 2.785 123.131 120.300 0.078 0.000 2.464 78 Y HA 0.310 4.811 4.550 -0.082 0.000 0.326 78 Y C -1.930 173.905 175.900 -0.110 0.000 0.969 78 Y CA -1.679 56.395 58.100 -0.045 0.000 1.270 78 Y CB 1.039 39.473 38.460 -0.044 0.000 1.103 78 Y HN -0.132 8.343 8.280 0.326 0.000 0.491 79 I N 7.431 127.694 120.570 -0.511 0.000 2.493 79 I HA 0.613 4.784 4.170 -0.308 -0.185 0.298 79 I C -1.494 174.183 176.117 -0.732 0.000 0.998 79 I CA -1.272 59.678 61.300 -0.585 0.000 1.137 79 I CB 3.357 40.941 38.000 -0.692 0.000 1.310 79 I HN -0.276 7.567 8.210 -0.611 0.000 0.445 80 S N 3.624 119.096 115.700 -0.380 0.000 2.548 80 S HA 0.798 5.246 4.470 -0.363 -0.196 0.276 80 S C -2.135 172.439 174.600 -0.044 0.000 1.129 80 S CA -1.357 56.667 58.200 -0.292 0.000 0.931 80 S CB 2.675 65.680 63.200 -0.325 0.000 1.068 80 S HN 0.282 8.453 8.310 -0.232 0.000 0.480 81 Y N 1.487 121.762 120.300 -0.042 0.000 2.562 81 Y HA 0.679 5.317 4.550 -0.042 -0.113 0.345 81 Y C -2.625 173.248 175.900 -0.044 0.000 1.045 81 Y CA -2.455 55.630 58.100 -0.026 0.000 1.028 81 Y CB 3.118 41.588 38.460 0.017 0.000 1.297 81 Y HN 0.644 8.663 8.280 -0.434 0.000 0.463 82 T N 3.909 118.544 114.554 0.135 0.000 2.965 82 T HA 0.734 5.277 4.350 -0.024 -0.207 0.306 82 T C -2.171 172.548 174.700 0.031 0.000 0.991 82 T CA -2.605 59.514 62.100 0.033 0.000 1.001 82 T CB 2.009 70.862 68.868 -0.024 0.000 0.984 82 T HN -0.188 8.150 8.240 0.163 0.000 0.446 83 P HA 0.101 4.346 4.420 -0.292 0.000 0.271 83 P C -0.273 176.996 177.300 -0.052 0.000 1.216 83 P CA -0.641 62.349 63.100 -0.184 0.000 0.771 83 P CB 0.897 32.398 31.700 -0.331 0.000 0.864 84 K N 0.682 121.083 120.400 0.001 0.000 2.284 84 K HA 0.073 4.408 4.320 0.025 0.000 0.198 84 K C 0.135 176.781 176.600 0.077 0.000 1.048 84 K CA 1.175 57.488 56.287 0.043 0.000 0.987 84 K CB 0.798 33.329 32.500 0.052 0.000 0.800 84 K HN 0.371 8.624 8.250 0.004 0.000 0.486 85 E N -3.190 117.098 120.200 0.147 0.000 2.340 85 E HA 0.440 5.081 4.350 0.107 -0.227 0.273 85 E C -2.455 174.288 176.600 0.239 0.000 0.891 85 E CA -3.007 53.490 56.400 0.163 0.000 0.757 85 E CB 2.233 32.021 29.700 0.146 0.000 1.231 85 E HN -0.920 7.558 8.360 0.198 0.000 0.439 86 P HA -0.159 4.374 4.420 0.189 0.000 0.272 86 P C -0.849 176.561 177.300 0.183 0.000 1.230 86 P CA -0.421 62.782 63.100 0.171 0.000 0.788 86 P CB 0.744 32.505 31.700 0.102 0.000 0.949 87 G N -0.510 108.403 108.800 0.188 0.000 2.240 87 G HA2 -0.118 3.882 3.960 0.067 0.000 0.199 87 G HA3 -0.118 3.860 3.960 0.029 0.000 0.199 87 G C -2.900 172.081 174.900 0.135 0.000 1.342 87 G CA -0.339 44.823 45.100 0.102 0.000 1.145 87 G HN 0.202 8.497 8.290 0.197 0.114 0.477 88 V N 1.511 121.420 119.914 -0.008 0.000 2.555 88 V HA 0.965 5.377 4.120 0.156 -0.198 0.302 88 V C -1.867 174.137 176.094 -0.150 0.000 1.038 88 V CA -2.964 59.350 62.300 0.024 0.000 0.887 88 V CB 2.291 34.108 31.823 -0.009 0.000 0.991 88 V HN 0.192 8.309 8.190 -0.122 0.000 0.434 89 Y N 5.921 126.199 120.300 -0.036 0.000 2.605 89 Y HA 0.369 4.970 4.550 -0.069 -0.092 0.343 89 Y C -1.076 174.758 175.900 -0.109 0.000 1.036 89 Y CA -1.602 56.449 58.100 -0.082 0.000 1.065 89 Y CB 4.939 43.325 38.460 -0.122 0.000 1.288 89 Y HN 0.907 9.225 8.280 0.247 0.109 0.481 90 T N 4.304 118.880 114.554 0.037 0.000 2.864 90 T HA 0.411 4.870 4.350 -0.097 -0.168 0.310 90 T C -0.958 173.713 174.700 -0.048 0.000 1.040 90 T CA -0.480 61.613 62.100 -0.012 0.000 0.977 90 T CB 1.147 70.098 68.868 0.139 0.000 0.976 90 T HN 0.756 8.923 8.240 0.062 0.111 0.459 91 V N 6.929 126.597 119.914 -0.411 0.000 2.455 91 V HA -0.138 3.811 4.120 -0.286 0.000 0.273 91 V C -1.073 174.877 176.094 -0.240 0.000 1.045 91 V CA -0.968 61.023 62.300 -0.514 0.000 0.976 91 V CB -0.217 30.910 31.823 -1.159 0.000 0.993 91 V HN 0.235 8.039 8.190 -0.643 0.000 0.475 92 W N 8.454 129.564 121.300 -0.318 0.000 2.291 92 W HA 0.176 4.714 4.660 -0.204 0.000 0.312 92 W C -1.472 174.987 176.519 -0.101 0.000 1.061 92 W CA -1.548 55.684 57.345 -0.187 0.000 1.296 92 W CB 0.639 30.028 29.460 -0.118 0.000 1.223 92 W HN 0.969 9.129 8.180 0.156 0.114 0.421 93 V N 4.984 124.937 119.914 0.064 0.000 2.380 93 V HA 0.834 5.267 4.120 0.126 -0.236 0.286 93 V C -1.330 174.807 176.094 0.071 0.000 1.015 93 V CA -0.946 61.415 62.300 0.103 0.000 0.834 93 V CB 1.249 33.167 31.823 0.159 0.000 1.009 93 V HN -0.087 8.079 8.190 -0.040 0.000 0.428 94 C N 5.798 125.136 119.300 0.063 0.000 2.797 94 C HA 0.450 4.997 4.460 0.032 -0.068 0.306 94 C C -1.846 173.148 174.990 0.007 0.000 1.207 94 C CA -1.625 57.415 59.018 0.037 0.000 1.507 94 C CB 4.460 32.228 27.740 0.046 0.000 2.028 94 C HN 0.306 8.581 8.230 0.075 0.000 0.475 95 I N 1.130 121.692 120.570 -0.013 0.000 2.465 95 I HA 0.407 4.768 4.170 -0.041 -0.216 0.291 95 I C -0.626 175.480 176.117 -0.018 0.000 1.014 95 I CA -1.407 59.875 61.300 -0.030 0.000 1.093 95 I CB 2.631 40.607 38.000 -0.040 0.000 1.267 95 I HN 0.372 8.572 8.210 -0.017 0.000 0.431 96 K N 5.549 125.943 120.400 -0.010 0.000 3.096 96 K HA -0.277 4.046 4.320 0.005 0.000 0.266 96 K C -0.959 175.641 176.600 0.001 0.000 1.043 96 K CA 1.183 57.470 56.287 -0.001 0.000 0.758 96 K CB -1.580 30.919 32.500 -0.002 0.000 1.260 96 K HN 0.266 8.508 8.250 -0.014 0.000 0.481 97 E N -6.196 114.009 120.200 0.009 0.000 2.416 97 E HA -0.431 3.938 4.350 0.031 0.000 0.249 97 E C -1.842 174.761 176.600 0.005 0.000 1.124 97 E CA 1.088 57.498 56.400 0.017 0.000 0.732 97 E CB -1.378 28.333 29.700 0.018 0.000 1.286 97 E HN 0.249 8.606 8.360 0.011 0.009 0.394 98 Q N -3.641 116.153 119.800 -0.009 0.000 2.281 98 Q HA 0.261 4.581 4.340 -0.033 0.000 0.263 98 Q C -1.604 174.358 176.000 -0.063 0.000 0.989 98 Q CA -1.521 54.251 55.803 -0.052 0.000 0.852 98 Q CB 4.230 32.914 28.738 -0.090 0.000 1.337 98 Q HN -0.375 7.816 8.270 -0.004 0.076 0.418 99 H N 2.577 121.616 119.070 -0.052 0.000 2.899 99 H HA -0.109 4.406 4.556 -0.068 0.000 0.303 99 H C -0.204 175.103 175.328 -0.035 0.000 1.042 99 H CA 0.078 56.086 56.048 -0.068 0.000 1.479 99 H CB -0.535 29.155 29.762 -0.120 0.000 1.493 99 H HN 0.305 8.591 8.280 0.011 0.000 0.534 100 V N -1.821 118.099 119.914 0.009 0.000 3.546 100 V HA 0.037 4.148 4.120 -0.087 -0.044 0.296 100 V C -0.453 175.695 176.094 0.089 0.000 1.082 100 V CA -1.207 61.092 62.300 -0.002 0.000 1.086 100 V CB 1.316 33.164 31.823 0.042 0.000 1.174 100 V HN -0.612 7.615 8.190 0.060 0.000 0.464 101 Q N 0.614 120.451 119.800 0.062 0.000 2.432 101 Q HA -0.256 4.146 4.340 0.105 0.000 0.264 101 Q C 0.869 176.936 176.000 0.112 0.000 1.035 101 Q CA 1.248 57.103 55.803 0.085 0.000 0.908 101 Q CB 0.465 29.232 28.738 0.049 0.000 1.280 101 Q HN -0.424 7.866 8.270 0.034 0.000 0.455 102 G N 2.752 111.615 108.800 0.104 0.000 2.412 102 G HA2 -0.285 3.734 3.960 0.099 0.000 0.297 102 G HA3 -0.285 3.724 3.960 0.083 0.000 0.297 102 G C -1.340 173.678 174.900 0.196 0.000 0.965 102 G CA 0.614 45.782 45.100 0.114 0.000 1.134 102 G HN 0.354 8.699 8.290 0.092 0.000 0.511 103 S N -1.232 114.569 115.700 0.169 0.000 2.558 103 S HA 0.243 4.920 4.470 0.212 -0.080 0.277 103 S C -2.519 172.062 174.600 -0.031 0.000 1.143 103 S CA -1.966 56.321 58.200 0.146 0.000 0.865 103 S CB 1.564 64.874 63.200 0.183 0.000 1.102 103 S HN -0.685 7.711 8.310 0.140 -0.001 0.454 104 P HA 0.256 4.584 4.420 -0.229 -0.045 0.273 104 P C -1.511 175.724 177.300 -0.109 0.000 1.250 104 P CA -0.073 62.868 63.100 -0.265 0.000 0.793 104 P CB 0.677 32.046 31.700 -0.552 0.000 1.011 105 F N -4.572 115.307 119.950 -0.119 0.000 2.691 105 F HA 0.414 4.908 4.527 -0.055 0.000 0.334 105 F C -1.876 173.815 175.800 -0.183 0.000 1.107 105 F CA -2.409 55.512 58.000 -0.132 0.000 0.991 105 F CB 1.331 40.216 39.000 -0.191 0.000 1.400 105 F HN -0.366 7.377 8.300 -0.929 0.000 0.503 106 T N -0.369 114.230 114.554 0.074 0.000 2.943 106 T HA 0.618 5.108 4.350 -0.037 -0.162 0.284 106 T C -1.059 173.651 174.700 0.018 0.000 1.015 106 T CA -0.448 61.663 62.100 0.019 0.000 1.042 106 T CB 1.905 70.820 68.868 0.078 0.000 1.055 106 T HN -0.141 8.199 8.240 0.167 0.000 0.500 107 V N 2.721 122.673 119.914 0.063 0.000 2.524 107 V HA 0.177 4.358 4.120 0.101 0.000 0.297 107 V C -1.581 174.610 176.094 0.162 0.000 1.035 107 V CA -1.430 60.937 62.300 0.112 0.000 0.867 107 V CB 2.633 34.515 31.823 0.098 0.000 1.004 107 V HN 0.800 9.031 8.190 0.067 0.000 0.426 108 T N 10.662 125.307 114.554 0.152 0.000 2.794 108 T HA 0.257 4.838 4.350 0.152 -0.139 0.304 108 T C -0.417 174.372 174.700 0.148 0.000 0.973 108 T CA -0.181 62.005 62.100 0.145 0.000 0.972 108 T CB -0.481 68.455 68.868 0.114 0.000 0.952 108 T HN -0.066 8.264 8.240 0.150 0.000 0.509 109 V N 8.307 128.331 119.914 0.183 0.000 2.498 109 V HA 0.230 4.568 4.120 0.124 -0.144 0.279 109 V C 0.047 176.215 176.094 0.123 0.000 1.048 109 V CA -0.869 61.521 62.300 0.150 0.000 0.967 109 V CB -0.061 31.856 31.823 0.157 0.000 0.988 109 V HN 1.043 9.287 8.190 0.243 0.092 0.473 110 R N 7.430 127.985 120.500 0.092 0.000 2.606 110 R HA 0.334 4.719 4.340 0.075 0.000 0.249 110 R C -0.835 175.507 176.300 0.071 0.000 1.127 110 R CA -1.802 54.342 56.100 0.075 0.000 1.133 110 R CB 1.756 32.092 30.300 0.060 0.000 1.243 110 R HN 0.405 8.726 8.270 0.086 0.000 0.558 111 R N 0.765 121.303 120.500 0.063 0.000 2.349 111 R HA 0.071 4.449 4.340 0.064 0.000 0.299 111 R C -0.804 175.537 176.300 0.069 0.000 1.027 111 R CA -0.436 55.702 56.100 0.063 0.000 0.958 111 R CB 0.995 31.329 30.300 0.057 0.000 1.047 111 R HN 0.240 8.544 8.270 0.057 0.000 0.468 112 K N 2.655 123.096 120.400 0.067 0.000 2.355 112 K HA -0.128 4.240 4.320 0.080 0.000 0.270 112 K C -0.856 175.816 176.600 0.120 0.000 1.003 112 K CA 0.282 56.615 56.287 0.076 0.000 0.957 112 K CB 0.401 32.929 32.500 0.047 0.000 0.939 112 K HN 0.091 8.376 8.250 0.059 0.000 0.482 113 H N 0.000 119.079 119.070 0.014 0.000 2.539 113 H HA 0.000 4.564 4.556 0.014 0.000 0.296 113 H CA 0.000 56.056 56.048 0.013 0.000 1.023 113 H CB 0.000 29.769 29.762 0.012 0.000 1.292 113 H HN 0.000 8.385 8.280 0.175 0.000 0.496