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 2jsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKLQLKGMS YSMcTGKFKV VKEIAETQHG TIVIRVQYEG DGSPcKIPFE DATA SEQUENCE IMDLEKRHVL GRLITVNPIV TEKDSPVNIE AEPPFGDSYI IIGVEPGQLK DATA SEQUENCE LNWFKKGSSL EHHHHHH 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 D N 0.348 120.754 120.400 0.011 0.000 2.538 2 D HA 0.223 4.869 4.640 0.009 0.000 0.231 2 D C -1.149 175.158 176.300 0.012 0.000 1.229 2 D CA 0.087 54.094 54.000 0.012 0.000 0.828 2 D CB 0.601 41.410 40.800 0.015 0.000 1.035 2 D HN -0.198 8.180 8.370 0.014 0.000 0.495 3 K N 0.433 120.840 120.400 0.011 0.000 2.267 3 K HA 0.406 4.734 4.320 0.013 0.000 0.246 3 K C -1.276 175.328 176.600 0.006 0.000 0.954 3 K CA -0.969 55.325 56.287 0.011 0.000 0.824 3 K CB 1.734 34.243 32.500 0.015 0.000 1.167 3 K HN -0.503 7.682 8.250 0.008 0.070 0.431 4 L N -1.857 119.369 121.223 0.006 0.000 2.363 4 L HA 0.405 4.746 4.340 0.001 0.000 0.266 4 L C -0.315 176.557 176.870 0.003 0.000 1.494 4 L CA 0.378 55.220 54.840 0.003 0.000 0.704 4 L CB 0.371 42.431 42.059 0.002 0.000 0.916 4 L HN 0.101 8.336 8.230 0.008 0.000 0.527 5 Q N -1.194 118.608 119.800 0.003 0.000 2.439 5 Q HA 0.078 4.418 4.340 0.001 0.000 0.193 5 Q C -0.074 175.927 176.000 0.001 0.000 0.724 5 Q CA 0.215 56.019 55.803 0.002 0.000 0.919 5 Q CB 1.223 29.964 28.738 0.005 0.000 1.289 5 Q HN 0.153 8.426 8.270 0.004 0.000 0.440 6 L N 2.757 123.982 121.223 0.003 0.000 2.449 6 L HA 0.072 4.411 4.340 -0.001 0.000 0.255 6 L C -1.437 175.433 176.870 0.001 0.000 1.167 6 L CA -0.472 54.369 54.840 0.002 0.000 1.090 6 L CB -0.465 41.599 42.059 0.007 0.000 1.385 6 L HN -0.154 8.080 8.230 0.006 0.000 0.411 7 K N 3.492 123.890 120.400 -0.003 0.000 2.250 7 K HA -0.036 4.281 4.320 -0.006 0.000 0.285 7 K C 0.031 176.627 176.600 -0.006 0.000 1.097 7 K CA -0.312 55.971 56.287 -0.005 0.000 0.913 7 K CB -0.736 31.761 32.500 -0.006 0.000 1.179 7 K HN -0.057 8.191 8.250 -0.003 0.000 0.462 8 G N 4.420 113.218 108.800 -0.004 0.000 2.634 8 G HA2 -0.164 3.792 3.960 -0.005 0.000 0.568 8 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.568 8 G C -1.479 173.423 174.900 0.004 0.000 1.495 8 G CA -0.469 44.629 45.100 -0.003 0.000 0.903 8 G HN -0.239 8.049 8.290 -0.004 0.000 0.646 9 M N -0.653 118.952 119.600 0.009 0.000 2.212 9 M HA -0.187 4.312 4.480 0.031 0.000 0.193 9 M C -1.644 174.679 176.300 0.039 0.000 0.493 9 M CA 0.466 55.780 55.300 0.023 0.000 0.427 9 M CB -0.855 31.752 32.600 0.012 0.000 1.120 9 M HN -0.175 8.117 8.290 0.005 0.000 0.929 10 S N -2.264 113.462 115.700 0.044 0.000 2.632 10 S HA 0.073 4.591 4.470 0.080 0.000 0.289 10 S C -2.127 172.543 174.600 0.117 0.000 1.115 10 S CA -1.255 56.987 58.200 0.069 0.000 0.889 10 S CB 1.946 65.165 63.200 0.032 0.000 1.116 10 S HN -0.484 7.840 8.310 0.024 0.000 0.486 11 Y N 2.235 122.538 120.300 0.005 0.000 3.309 11 Y HA 0.119 4.675 4.550 0.010 0.000 0.164 11 Y C -2.263 173.644 175.900 0.012 0.000 0.908 11 Y CA 0.451 58.557 58.100 0.010 0.000 1.843 11 Y CB 1.366 39.834 38.460 0.013 0.000 1.407 11 Y HN -0.066 8.330 8.280 0.194 0.000 0.308 12 S N -2.701 113.230 115.700 0.386 0.000 4.174 12 S HA 0.176 4.755 4.470 0.182 0.000 0.210 12 S C -2.363 172.299 174.600 0.103 0.000 1.163 12 S CA -0.804 57.528 58.200 0.219 0.000 1.560 12 S CB 0.881 64.229 63.200 0.246 0.000 1.473 12 S HN -0.419 8.086 8.310 0.325 0.000 0.742 13 M N -4.380 115.254 119.600 0.056 0.000 2.574 13 M HA 0.185 4.792 4.480 0.005 -0.124 0.158 13 M C -2.086 174.201 176.300 -0.021 0.000 0.927 13 M CA 0.187 55.497 55.300 0.018 0.000 0.786 13 M CB 0.776 33.399 32.600 0.039 0.000 2.912 13 M HN -0.400 7.925 8.290 0.058 0.000 0.371 14 c N 5.552 124.067 118.600 -0.142 0.000 2.727 14 c HA -0.091 4.329 4.570 -0.251 0.000 0.384 14 c C 0.728 174.779 174.090 -0.065 0.000 1.256 14 c CA 0.489 56.573 56.329 -0.408 0.000 1.410 14 c CB -2.630 39.139 42.510 -1.235 0.000 2.120 14 c HN 1.169 9.244 8.230 -0.143 0.069 0.590 15 T N 5.103 119.711 114.554 0.090 0.000 3.100 15 T HA -0.040 4.393 4.350 0.138 0.000 0.253 15 T C 0.717 175.547 174.700 0.216 0.000 1.118 15 T CA 1.441 63.629 62.100 0.146 0.000 1.058 15 T CB -0.039 68.891 68.868 0.103 0.000 0.953 15 T HN -0.130 8.175 8.240 0.107 0.000 0.515 16 G N 1.262 110.252 108.800 0.316 0.000 2.572 16 G HA2 -0.124 3.931 3.960 0.159 0.000 0.144 16 G HA3 -0.124 4.125 3.960 0.267 -0.129 0.144 16 G C -1.675 173.380 174.900 0.260 0.000 1.747 16 G CA 0.497 45.755 45.100 0.263 0.000 1.007 16 G HN -0.723 7.758 8.290 0.404 0.051 0.452 17 K N -1.965 118.537 120.400 0.170 0.000 2.349 17 K HA 0.361 4.887 4.320 0.343 0.000 0.243 17 K C -1.860 174.783 176.600 0.071 0.000 1.058 17 K CA -1.642 54.769 56.287 0.205 0.000 0.871 17 K CB 3.943 36.498 32.500 0.091 0.000 1.337 17 K HN 0.339 8.475 8.250 0.066 0.154 0.469 18 F N -3.216 116.798 119.950 0.107 0.000 2.578 18 F HA 0.385 5.224 4.527 0.174 -0.208 0.311 18 F C -0.966 174.867 175.800 0.055 0.000 1.094 18 F CA -0.864 57.200 58.000 0.107 0.000 0.923 18 F CB 4.426 43.466 39.000 0.067 0.000 1.230 18 F HN -0.029 8.498 8.300 0.379 0.000 0.450 19 K N 3.799 124.299 120.400 0.167 0.000 2.339 19 K HA 0.340 4.716 4.320 0.094 0.000 0.264 19 K C -1.182 175.487 176.600 0.114 0.000 0.986 19 K CA -1.974 54.374 56.287 0.102 0.000 0.866 19 K CB 2.163 34.686 32.500 0.038 0.000 1.103 19 K HN 0.800 9.023 8.250 0.134 0.107 0.441 20 V N 8.129 128.101 119.914 0.097 0.000 2.509 20 V HA -0.350 3.913 4.120 0.095 -0.087 0.297 20 V C -0.112 176.020 176.094 0.063 0.000 1.014 20 V CA 2.412 64.760 62.300 0.080 0.000 1.127 20 V CB 0.023 31.882 31.823 0.059 0.000 0.925 20 V HN 0.709 8.951 8.190 0.087 0.000 0.480 21 V N 7.329 127.281 119.914 0.063 0.000 3.125 21 V HA 0.009 4.152 4.120 0.039 0.000 0.249 21 V C -0.719 175.397 176.094 0.037 0.000 1.113 21 V CA 1.337 63.664 62.300 0.046 0.000 1.106 21 V CB 1.058 32.910 31.823 0.050 0.000 0.768 21 V HN 1.036 9.208 8.190 0.074 0.062 0.468 22 K N -1.037 119.385 120.400 0.036 0.000 2.543 22 K HA 0.212 4.551 4.320 0.031 0.000 0.255 22 K C -1.954 174.661 176.600 0.025 0.000 0.934 22 K CA -0.978 55.326 56.287 0.028 0.000 0.810 22 K CB 3.197 35.708 32.500 0.018 0.000 1.315 22 K HN -0.144 8.040 8.250 0.043 0.092 0.433 23 E N 4.183 124.406 120.200 0.038 0.000 2.436 23 E HA -0.195 4.191 4.350 0.061 0.000 0.262 23 E C 0.081 176.672 176.600 -0.015 0.000 1.063 23 E CA 0.449 56.882 56.400 0.056 0.000 0.944 23 E CB 0.649 30.418 29.700 0.114 0.000 0.950 23 E HN 0.287 8.673 8.360 0.045 0.000 0.444 24 I N 2.851 123.383 120.570 -0.065 0.000 2.906 24 I HA -0.266 3.886 4.170 -0.263 -0.139 0.302 24 I C -0.128 175.585 176.117 -0.674 0.000 1.220 24 I CA 0.508 61.590 61.300 -0.364 0.000 1.441 24 I CB -1.190 36.549 38.000 -0.435 0.000 1.336 24 I HN 0.166 8.396 8.210 0.034 0.000 0.565 25 A N 8.213 130.712 122.820 -0.535 0.000 2.282 25 A HA 0.440 4.572 4.320 -0.314 0.000 0.324 25 A C -2.126 175.172 177.584 -0.476 0.000 1.119 25 A CA -1.765 50.029 52.037 -0.404 0.000 0.880 25 A CB 3.280 22.183 19.000 -0.162 0.000 1.294 25 A HN 0.822 8.632 8.150 -0.391 0.105 0.493 26 E N -1.599 118.490 120.200 -0.185 0.000 2.171 26 E HA 0.219 4.617 4.350 -0.160 -0.144 0.271 26 E C -0.601 175.979 176.600 -0.035 0.000 0.916 26 E CA -1.857 54.501 56.400 -0.071 0.000 0.774 26 E CB 1.219 31.011 29.700 0.154 0.000 1.128 26 E HN 0.065 8.389 8.360 -0.061 0.000 0.403 27 T N 1.046 115.585 114.554 -0.026 0.000 3.163 27 T HA -0.220 4.104 4.350 -0.043 0.000 0.260 27 T C 0.406 175.078 174.700 -0.047 0.000 1.156 27 T CA 0.585 62.671 62.100 -0.024 0.000 1.072 27 T CB 0.431 69.308 68.868 0.014 0.000 0.937 27 T HN 0.166 8.275 8.240 -0.022 0.118 0.528 28 Q N -5.996 113.801 119.800 -0.005 0.000 2.424 28 Q HA -0.423 3.926 4.340 0.016 0.000 0.234 28 Q C -0.698 175.307 176.000 0.007 0.000 0.748 28 Q CA 2.069 57.853 55.803 -0.032 0.000 1.286 28 Q CB -2.698 25.963 28.738 -0.127 0.000 1.494 28 Q HN 0.312 8.509 8.270 0.031 0.092 0.683 29 H N -1.798 117.300 119.070 0.046 0.000 2.916 29 H HA 0.137 4.720 4.556 0.046 0.000 0.262 29 H C -0.059 175.314 175.328 0.075 0.000 1.178 29 H CA -0.463 55.614 56.048 0.048 0.000 1.090 29 H CB 1.077 30.857 29.762 0.029 0.000 1.657 29 H HN -0.500 7.805 8.280 0.151 0.066 0.601 30 G N -0.655 108.283 108.800 0.231 0.000 2.278 30 G HA2 -0.351 3.790 3.960 0.302 0.000 0.210 30 G HA3 -0.351 3.827 3.960 0.210 -0.092 0.210 30 G C -0.198 174.850 174.900 0.247 0.000 1.000 30 G CA -0.016 45.233 45.100 0.248 0.000 0.635 30 G HN 0.125 8.538 8.290 0.205 0.000 0.495 31 T N 1.610 116.263 114.554 0.164 0.000 2.867 31 T HA 0.631 5.172 4.350 0.104 -0.129 0.286 31 T C -0.462 174.259 174.700 0.035 0.000 1.022 31 T CA -1.036 61.120 62.100 0.094 0.000 0.933 31 T CB 1.936 70.829 68.868 0.043 0.000 1.280 31 T HN -0.739 7.525 8.240 0.166 0.076 0.566 32 I N -4.906 115.623 120.570 -0.068 0.000 3.102 32 I HA 0.637 4.765 4.170 -0.267 -0.117 0.310 32 I C -1.867 174.125 176.117 -0.208 0.000 1.246 32 I CA -1.462 59.684 61.300 -0.258 0.000 0.979 32 I CB 4.434 42.115 38.000 -0.532 0.000 1.267 32 I HN 0.216 8.395 8.210 -0.052 0.000 0.451 33 V N 0.852 120.614 119.914 -0.253 0.000 2.540 33 V HA 0.501 4.686 4.120 -0.090 -0.119 0.302 33 V C -1.377 174.640 176.094 -0.128 0.000 1.035 33 V CA -1.967 60.250 62.300 -0.139 0.000 0.873 33 V CB 3.506 35.265 31.823 -0.107 0.000 0.992 33 V HN 0.974 8.846 8.190 -0.366 0.098 0.428 34 I N 8.657 129.208 120.570 -0.032 0.000 2.354 34 I HA 0.330 4.473 4.170 -0.047 0.000 0.286 34 I C -1.958 174.179 176.117 0.033 0.000 1.007 34 I CA -2.473 58.826 61.300 -0.002 0.000 1.167 34 I CB 2.117 40.151 38.000 0.056 0.000 1.320 34 I HN 0.173 8.352 8.210 0.010 0.037 0.458 35 R N 10.100 130.615 120.500 0.024 0.000 2.265 35 R HA 0.255 4.762 4.340 0.059 -0.132 0.319 35 R C -1.603 174.743 176.300 0.077 0.000 1.006 35 R CA -0.819 55.310 56.100 0.049 0.000 0.880 35 R CB 0.788 31.105 30.300 0.029 0.000 1.077 35 R HN 0.017 8.289 8.270 0.004 0.000 0.454 36 V N 0.619 120.605 119.914 0.121 0.000 3.178 36 V HA 0.734 5.063 4.120 0.120 -0.137 0.302 36 V C -3.002 173.201 176.094 0.182 0.000 1.262 36 V CA -2.445 59.953 62.300 0.163 0.000 1.030 36 V CB 4.492 36.455 31.823 0.234 0.000 1.074 36 V HN 0.670 8.828 8.190 0.130 0.111 0.438 37 Q N 1.234 121.118 119.800 0.140 0.000 2.314 37 Q HA 0.354 4.747 4.340 0.090 0.000 0.259 37 Q C -1.530 174.478 176.000 0.014 0.000 0.951 37 Q CA -2.568 53.280 55.803 0.076 0.000 0.909 37 Q CB 3.342 32.092 28.738 0.020 0.000 1.236 37 Q HN 0.671 8.902 8.270 0.124 0.113 0.444 38 Y N 10.269 130.428 120.300 -0.235 0.000 2.650 38 Y HA -0.106 3.479 4.550 -1.607 0.000 0.331 38 Y C -1.365 174.215 175.900 -0.535 0.000 1.165 38 Y CA -0.020 57.641 58.100 -0.732 0.000 1.473 38 Y CB -0.044 38.131 38.460 -0.476 0.000 1.224 38 Y HN 0.556 8.912 8.280 0.127 0.000 0.533 39 E N 7.740 127.636 120.200 -0.507 0.000 2.212 39 E HA 0.297 4.364 4.350 -0.471 0.000 0.270 39 E C 0.176 176.459 176.600 -0.527 0.000 0.956 39 E CA -1.718 54.405 56.400 -0.462 0.000 0.825 39 E CB 3.645 33.227 29.700 -0.196 0.000 1.167 39 E HN 0.742 8.661 8.360 -0.558 0.106 0.400 40 G N 2.508 111.047 108.800 -0.435 0.000 2.418 40 G HA2 -0.373 3.492 3.960 -0.158 0.000 0.206 40 G HA3 -0.373 3.511 3.960 -0.128 0.000 0.206 40 G C -2.379 172.298 174.900 -0.372 0.000 1.202 40 G CA -0.233 44.704 45.100 -0.271 0.000 1.061 40 G HN 0.156 8.221 8.290 -0.376 0.000 0.563 41 D N 2.262 122.562 120.400 -0.166 0.000 2.757 41 D HA 0.317 4.829 4.640 -0.214 0.000 0.249 41 D C -0.937 175.442 176.300 0.132 0.000 1.168 41 D CA -0.440 53.500 54.000 -0.101 0.000 0.870 41 D CB 2.202 42.982 40.800 -0.033 0.000 1.411 41 D HN -0.183 8.180 8.370 -0.010 0.000 0.525 42 G N 1.397 110.301 108.800 0.174 0.000 4.195 42 G HA2 -0.070 4.011 3.960 0.203 0.000 0.150 42 G HA3 -0.070 4.234 3.960 0.573 0.000 0.150 42 G C -1.308 173.713 174.900 0.203 0.000 1.058 42 G CA 0.251 45.550 45.100 0.331 0.000 0.859 42 G HN 0.219 8.517 8.290 0.013 0.000 0.547 43 S N 0.210 116.007 115.700 0.161 0.000 3.245 43 S HA -0.286 4.194 4.470 0.017 0.000 0.631 43 S C -1.880 172.702 174.600 -0.029 0.000 2.821 43 S CA 0.916 59.142 58.200 0.043 0.000 3.266 43 S CB -0.419 62.794 63.200 0.022 0.000 0.314 43 S HN -0.366 8.023 8.310 0.131 0.000 1.621 44 P HA -0.016 4.463 4.420 -0.415 -0.308 0.248 44 P C -1.432 175.445 177.300 -0.706 0.000 1.254 44 P CA 0.408 63.179 63.100 -0.548 0.000 1.252 44 P CB -1.186 30.055 31.700 -0.765 0.000 1.465 45 c N -0.201 118.186 118.600 -0.356 0.000 3.285 45 c HA 0.355 4.836 4.570 -0.149 0.000 0.320 45 c C -1.647 172.364 174.090 -0.131 0.000 1.411 45 c CA -2.958 53.259 56.329 -0.187 0.000 1.429 45 c CB 3.212 45.679 42.510 -0.072 0.000 1.812 45 c HN -0.062 8.026 8.230 -0.237 0.000 0.454 46 K N -1.494 118.877 120.400 -0.049 0.000 2.090 46 K HA 0.768 5.282 4.320 -0.018 -0.204 0.250 46 K C -0.096 176.480 176.600 -0.039 0.000 1.004 46 K CA -0.705 55.568 56.287 -0.023 0.000 0.919 46 K CB 1.519 34.029 32.500 0.017 0.000 1.045 46 K HN 0.124 8.358 8.250 -0.008 0.011 0.471 47 I N 1.601 122.163 120.570 -0.014 0.000 2.339 47 I HA 0.422 4.636 4.170 0.073 0.000 0.290 47 I C -2.276 173.763 176.117 -0.129 0.000 0.994 47 I CA -4.400 56.871 61.300 -0.048 0.000 1.191 47 I CB -0.203 37.791 38.000 -0.011 0.000 1.343 47 I HN 0.905 8.904 8.210 -0.007 0.206 0.458 48 P HA 0.044 4.436 4.420 -0.046 0.000 0.269 48 P C -1.349 175.867 177.300 -0.140 0.000 1.209 48 P CA -0.111 62.897 63.100 -0.153 0.000 0.776 48 P CB 0.263 31.868 31.700 -0.159 0.000 0.876 49 F N 0.789 120.632 119.950 -0.178 0.000 2.654 49 F HA 0.645 5.308 4.527 -0.179 -0.243 0.308 49 F C -1.596 174.158 175.800 -0.076 0.000 1.108 49 F CA -1.062 56.852 58.000 -0.145 0.000 0.957 49 F CB 5.013 43.937 39.000 -0.126 0.000 1.309 49 F HN -0.157 8.191 8.300 0.080 0.000 0.446 50 E N 3.657 123.879 120.200 0.037 0.000 2.349 50 E HA 0.378 4.838 4.350 0.183 0.000 0.290 50 E C -2.657 174.031 176.600 0.146 0.000 0.901 50 E CA -0.163 56.306 56.400 0.115 0.000 0.800 50 E CB 3.235 32.935 29.700 -0.000 0.000 1.303 50 E HN 0.401 8.471 8.360 -0.482 0.000 0.397 51 I N 1.149 121.864 120.570 0.242 0.000 2.806 51 I HA 0.310 4.636 4.170 0.259 0.000 0.272 51 I C -2.472 173.750 176.117 0.175 0.000 1.558 51 I CA 0.152 61.610 61.300 0.263 0.000 0.842 51 I CB -0.021 38.214 38.000 0.391 0.000 1.567 51 I HN 0.289 8.638 8.210 0.232 0.000 0.561 52 M N 1.779 121.457 119.600 0.130 0.000 2.818 52 M HA 0.227 4.802 4.480 0.018 -0.084 0.207 52 M C -1.440 174.892 176.300 0.054 0.000 1.874 52 M CA 1.597 56.931 55.300 0.057 0.000 1.238 52 M CB 3.455 36.084 32.600 0.049 0.000 1.287 52 M HN 0.041 8.416 8.290 0.142 0.000 0.592 53 D N -6.626 113.820 120.400 0.077 0.000 3.242 53 D HA 0.050 4.760 4.640 0.117 0.000 0.357 53 D C -0.015 176.322 176.300 0.063 0.000 1.486 53 D CA -0.668 53.378 54.000 0.077 0.000 0.817 53 D CB 0.034 40.857 40.800 0.039 0.000 1.424 53 D HN -0.584 7.832 8.370 0.076 0.000 0.502 54 L N 0.013 121.266 121.223 0.050 0.000 4.932 54 L HA -0.474 3.885 4.340 0.031 0.000 0.053 54 L C 0.241 177.133 176.870 0.037 0.000 3.391 54 L CA 2.693 57.554 54.840 0.036 0.000 1.344 54 L CB -0.627 41.449 42.059 0.028 0.000 3.088 54 L HN 0.511 8.771 8.230 0.050 0.000 0.942 55 E N 0.414 120.633 120.200 0.031 0.000 2.403 55 E HA -0.043 4.316 4.350 0.015 0.000 0.187 55 E C 0.055 176.672 176.600 0.029 0.000 1.073 55 E CA 0.724 57.138 56.400 0.022 0.000 0.888 55 E CB -0.073 29.636 29.700 0.014 0.000 1.035 55 E HN 0.131 8.509 8.360 0.030 0.000 0.471 56 K N -1.777 118.657 120.400 0.056 0.000 2.361 56 K HA 0.161 4.678 4.320 0.057 -0.162 0.194 56 K C -0.005 176.658 176.600 0.105 0.000 1.032 56 K CA -1.644 54.693 56.287 0.083 0.000 1.048 56 K CB 0.467 33.040 32.500 0.123 0.000 0.842 56 K HN -0.443 7.605 8.250 0.063 0.239 0.526 57 R N -4.055 116.499 120.500 0.089 0.000 3.951 57 R HA -0.366 4.012 4.340 0.064 0.000 0.352 57 R C -1.633 174.792 176.300 0.208 0.000 1.178 57 R CA 1.211 57.365 56.100 0.089 0.000 0.949 57 R CB -1.535 28.755 30.300 -0.016 0.000 1.452 57 R HN -0.560 7.709 8.270 0.072 0.044 0.540 58 H N -4.516 114.623 119.070 0.115 0.000 4.047 58 H HA 0.322 4.963 4.556 0.143 0.000 0.380 58 H C 0.030 175.402 175.328 0.073 0.000 1.508 58 H CA -1.073 55.043 56.048 0.113 0.000 1.245 58 H CB 1.884 31.706 29.762 0.101 0.000 0.942 58 H HN -0.429 7.952 8.280 0.247 0.048 0.775 59 V N -7.091 112.843 119.914 0.033 0.000 3.155 59 V HA 0.128 4.268 4.120 0.033 0.000 0.225 59 V C -1.536 174.498 176.094 -0.099 0.000 1.462 59 V CA 0.253 62.534 62.300 -0.033 0.000 1.270 59 V CB 1.962 33.760 31.823 -0.043 0.000 1.112 59 V HN -0.092 7.913 8.190 -0.309 0.000 0.479 60 L N 0.841 121.928 121.223 -0.226 0.000 3.188 60 L HA 0.200 4.518 4.340 -0.082 -0.027 0.220 60 L C -1.913 174.842 176.870 -0.192 0.000 1.002 60 L CA 0.353 55.105 54.840 -0.147 0.000 1.228 60 L CB 1.275 43.270 42.059 -0.105 0.000 1.540 60 L HN -0.703 7.253 8.230 -0.458 0.000 0.655 61 G N -0.524 108.184 108.800 -0.152 0.000 2.488 61 G HA2 0.406 4.373 3.960 -0.150 0.000 0.318 61 G HA3 0.406 4.384 3.960 -0.019 -0.029 0.318 61 G C -1.729 173.150 174.900 -0.034 0.000 1.188 61 G CA -0.770 44.273 45.100 -0.094 0.000 0.944 61 G HN 0.050 8.198 8.290 -0.092 0.087 0.495 62 R N -2.037 118.442 120.500 -0.035 0.000 2.888 62 R HA 0.398 4.707 4.340 -0.053 0.000 0.264 62 R C -1.657 174.570 176.300 -0.121 0.000 1.045 62 R CA -1.859 54.205 56.100 -0.061 0.000 0.962 62 R CB 4.706 34.971 30.300 -0.059 0.000 1.210 62 R HN 0.739 8.851 8.270 -0.029 0.141 0.479 63 L N 1.351 122.470 121.223 -0.174 0.000 2.349 63 L HA 0.316 4.411 4.340 -0.408 0.000 0.278 63 L C -0.480 176.265 176.870 -0.209 0.000 0.996 63 L CA -0.912 53.740 54.840 -0.313 0.000 0.825 63 L CB 1.139 42.952 42.059 -0.409 0.000 1.243 63 L HN 0.376 8.528 8.230 -0.130 0.000 0.412 64 I N 8.125 128.582 120.570 -0.188 0.000 2.852 64 I HA -0.073 4.041 4.170 -0.093 0.000 0.264 64 I C 0.953 176.998 176.117 -0.121 0.000 1.179 64 I CA 0.854 62.084 61.300 -0.117 0.000 1.480 64 I CB 0.493 38.445 38.000 -0.080 0.000 1.111 64 I HN 1.130 9.085 8.210 -0.220 0.123 0.441 65 T N 1.771 116.221 114.554 -0.174 0.000 3.268 65 T HA 0.079 4.371 4.350 -0.096 0.000 0.258 65 T C -0.254 174.335 174.700 -0.186 0.000 0.966 65 T CA -0.501 61.512 62.100 -0.145 0.000 0.952 65 T CB 0.059 68.847 68.868 -0.133 0.000 1.132 65 T HN -0.140 7.931 8.240 -0.239 0.026 0.536 66 V N 3.115 122.916 119.914 -0.187 0.000 2.839 66 V HA -0.481 3.485 4.120 -0.257 0.000 0.296 66 V C -0.849 175.176 176.094 -0.115 0.000 1.239 66 V CA 2.130 64.324 62.300 -0.176 0.000 1.349 66 V CB 0.738 32.496 31.823 -0.107 0.000 0.852 66 V HN -0.483 7.526 8.190 -0.164 0.083 0.504 67 N N -0.827 117.815 118.700 -0.097 0.000 2.726 67 N HA -0.326 4.703 4.740 -0.009 -0.295 0.287 67 N C -1.813 173.681 175.510 -0.027 0.000 1.052 67 N CA -0.093 52.937 53.050 -0.033 0.000 0.805 67 N CB -1.345 37.135 38.487 -0.011 0.000 0.944 67 N HN 0.029 8.334 8.380 -0.124 0.000 0.574 68 P HA -0.095 4.316 4.420 -0.016 0.000 0.285 68 P C -1.409 175.896 177.300 0.008 0.000 1.282 68 P CA -0.434 62.661 63.100 -0.009 0.000 0.778 68 P CB 1.168 32.871 31.700 0.004 0.000 1.222 69 I N -3.212 117.366 120.570 0.012 0.000 2.722 69 I HA 0.739 5.080 4.170 -0.029 -0.188 0.295 69 I C -0.800 175.312 176.117 -0.007 0.000 1.161 69 I CA -1.612 59.679 61.300 -0.015 0.000 1.032 69 I CB 4.496 42.480 38.000 -0.026 0.000 1.244 69 I HN -0.025 8.195 8.210 0.017 0.000 0.421 70 V N 3.183 123.085 119.914 -0.021 0.000 2.834 70 V HA 0.250 4.398 4.120 0.047 0.000 0.313 70 V C 0.144 176.215 176.094 -0.038 0.000 1.060 70 V CA -1.630 60.688 62.300 0.030 0.000 0.989 70 V CB 1.961 33.875 31.823 0.152 0.000 1.041 70 V HN 0.655 8.806 8.190 -0.065 0.000 0.459 71 T N 3.256 117.798 114.554 -0.020 0.000 2.969 71 T HA 0.069 4.342 4.350 -0.129 0.000 0.250 71 T C 0.185 174.866 174.700 -0.032 0.000 1.021 71 T CA 1.823 63.889 62.100 -0.057 0.000 1.003 71 T CB 0.748 69.600 68.868 -0.027 0.000 1.040 71 T HN 0.432 8.678 8.240 0.011 0.000 0.492 72 E N -1.572 118.624 120.200 -0.007 0.000 2.810 72 E HA 0.114 4.450 4.350 -0.023 0.000 0.214 72 E C -0.623 175.954 176.600 -0.039 0.000 0.980 72 E CA -0.295 56.093 56.400 -0.020 0.000 1.159 72 E CB 0.483 30.171 29.700 -0.020 0.000 1.047 72 E HN -0.345 8.021 8.360 0.010 0.000 0.484 73 K N -1.980 118.422 120.400 0.004 0.000 3.547 73 K HA -0.417 3.917 4.320 0.024 0.000 0.309 73 K C -2.106 174.361 176.600 -0.222 0.000 1.324 73 K CA 2.233 58.432 56.287 -0.146 0.000 0.988 73 K CB -0.793 31.547 32.500 -0.266 0.000 1.261 73 K HN 0.193 8.486 8.250 0.073 0.000 0.444 74 D N -5.316 115.031 120.400 -0.090 0.000 2.516 74 D HA 0.060 4.629 4.640 -0.118 0.000 0.241 74 D C -1.037 175.252 176.300 -0.017 0.000 1.246 74 D CA -0.213 53.738 54.000 -0.082 0.000 0.808 74 D CB 0.731 41.478 40.800 -0.087 0.000 1.147 74 D HN -0.253 7.984 8.370 -0.044 0.106 0.527 75 S N 0.889 116.596 115.700 0.012 0.000 2.443 75 S HA 0.108 4.587 4.470 0.015 0.000 0.284 75 S C -1.773 172.859 174.600 0.054 0.000 1.206 75 S CA -2.078 56.139 58.200 0.027 0.000 1.074 75 S CB 0.434 63.651 63.200 0.028 0.000 0.963 75 S HN -0.361 7.960 8.310 0.018 0.000 0.501 76 P HA -0.133 4.442 4.420 0.083 -0.105 0.257 76 P C -1.137 176.210 177.300 0.078 0.000 1.189 76 P CA 0.299 63.438 63.100 0.066 0.000 0.780 76 P CB 0.245 31.972 31.700 0.045 0.000 0.772 77 V N 6.173 126.158 119.914 0.117 0.000 2.427 77 V HA 0.078 4.242 4.120 0.074 0.000 0.286 77 V C -1.406 174.745 176.094 0.095 0.000 1.034 77 V CA -0.634 61.730 62.300 0.106 0.000 0.893 77 V CB 2.246 34.158 31.823 0.149 0.000 0.982 77 V HN 1.024 9.223 8.190 0.159 0.086 0.452 78 N N 6.887 125.621 118.700 0.057 0.000 2.479 78 N HA 0.294 5.292 4.740 0.046 -0.230 0.285 78 N C -1.006 174.523 175.510 0.032 0.000 1.075 78 N CA -0.535 52.538 53.050 0.038 0.000 0.967 78 N CB 1.481 39.976 38.487 0.012 0.000 1.137 78 N HN 0.368 8.775 8.380 0.045 0.000 0.472 79 I N 2.243 122.842 120.570 0.049 0.000 2.355 79 I HA 0.149 4.301 4.170 -0.031 0.000 0.288 79 I C -0.956 175.129 176.117 -0.053 0.000 0.999 79 I CA -1.004 60.308 61.300 0.020 0.000 1.163 79 I CB 1.704 39.832 38.000 0.213 0.000 1.316 79 I HN 0.622 8.817 8.210 0.064 0.053 0.454 80 E N 8.949 129.079 120.200 -0.117 0.000 2.105 80 E HA 0.577 5.175 4.350 -0.095 -0.306 0.285 80 E C -1.307 175.173 176.600 -0.199 0.000 1.055 80 E CA -0.427 55.900 56.400 -0.121 0.000 0.843 80 E CB 1.057 30.706 29.700 -0.085 0.000 1.067 80 E HN 0.559 8.850 8.360 -0.114 0.000 0.398 81 A N 5.090 127.813 122.820 -0.162 0.000 2.454 81 A HA 0.593 4.888 4.320 -0.247 -0.123 0.302 81 A C -2.563 174.995 177.584 -0.043 0.000 1.079 81 A CA -1.780 50.147 52.037 -0.183 0.000 0.731 81 A CB 4.007 22.866 19.000 -0.235 0.000 1.299 81 A HN 0.484 8.573 8.150 -0.102 0.000 0.413 82 E N 1.510 121.691 120.200 -0.032 0.000 2.035 82 E HA 0.556 4.948 4.350 0.070 0.000 0.271 82 E C -1.752 174.856 176.600 0.014 0.000 0.953 82 E CA -4.225 52.188 56.400 0.022 0.000 0.777 82 E CB 1.470 31.168 29.700 -0.004 0.000 1.104 82 E HN 0.554 8.707 8.360 -0.072 0.164 0.408 83 P HA 0.231 4.666 4.420 0.025 0.000 0.275 83 P C -2.084 174.998 177.300 -0.363 0.000 1.227 83 P CA -1.523 61.557 63.100 -0.034 0.000 0.781 83 P CB 0.255 32.074 31.700 0.198 0.000 0.906 84 P HA -0.078 4.171 4.420 -0.284 0.000 0.206 84 P C -1.343 175.664 177.300 -0.489 0.000 1.212 84 P CA 1.272 64.126 63.100 -0.410 0.000 0.919 84 P CB 0.875 32.307 31.700 -0.447 0.000 0.755 85 F N -3.348 116.256 119.950 -0.578 0.000 2.878 85 F HA -0.092 3.933 4.527 -0.838 0.000 0.322 85 F C -1.971 173.837 175.800 0.012 0.000 1.154 85 F CA 0.021 57.781 58.000 -0.401 0.000 0.896 85 F CB 2.041 40.938 39.000 -0.171 0.000 1.313 85 F HN -0.648 7.483 8.300 -0.281 0.000 0.451 86 G N 1.637 109.935 108.800 -0.837 0.000 2.806 86 G HA2 -0.375 3.391 3.960 -0.462 0.000 0.236 86 G HA3 -0.375 3.630 3.960 0.074 0.000 0.236 86 G C -1.411 173.405 174.900 -0.139 0.000 1.387 86 G CA -0.331 44.595 45.100 -0.290 0.000 0.884 86 G HN -0.265 6.626 8.290 -2.330 0.000 0.560 87 D N 1.889 122.202 120.400 -0.145 0.000 2.554 87 D HA -0.245 4.186 4.640 -0.438 -0.054 0.251 87 D C -0.573 175.313 176.300 -0.690 0.000 1.213 87 D CA 1.794 55.551 54.000 -0.404 0.000 0.900 87 D CB -0.659 40.015 40.800 -0.210 0.000 1.135 87 D HN 0.115 8.446 8.370 -0.065 0.000 0.522 88 S N 5.200 120.463 115.700 -0.729 0.000 2.516 88 S HA 0.248 3.409 4.470 -2.183 0.000 0.268 88 S C -1.150 173.072 174.600 -0.630 0.000 1.251 88 S CA -0.879 56.809 58.200 -0.854 0.000 1.153 88 S CB 1.157 64.428 63.200 0.118 0.000 1.009 88 S HN -0.055 7.977 8.310 -0.521 -0.035 0.479 89 Y N 5.421 125.524 120.300 -0.329 0.000 2.556 89 Y HA -0.053 4.643 4.550 -0.056 -0.179 0.352 89 Y C 0.173 176.018 175.900 -0.091 0.000 1.006 89 Y CA -0.181 57.842 58.100 -0.129 0.000 1.277 89 Y CB -1.028 37.355 38.460 -0.129 0.000 1.136 89 Y HN 0.303 8.222 8.280 -0.602 0.000 0.523 90 I N 3.168 123.762 120.570 0.039 0.000 2.556 90 I HA -0.187 3.986 4.170 0.005 0.000 0.284 90 I C -0.552 175.416 176.117 -0.249 0.000 1.114 90 I CA 0.990 62.246 61.300 -0.072 0.000 1.418 90 I CB 0.939 38.916 38.000 -0.038 0.000 1.394 90 I HN 1.071 9.212 8.210 0.049 0.098 0.552 91 I N 7.193 127.525 120.570 -0.397 0.000 2.377 91 I HA 0.376 4.581 4.170 -0.255 -0.188 0.293 91 I C -1.042 174.681 176.117 -0.658 0.000 0.987 91 I CA -1.059 60.016 61.300 -0.374 0.000 1.185 91 I CB 2.223 40.101 38.000 -0.203 0.000 1.341 91 I HN -0.068 7.912 8.210 -0.383 0.000 0.455 92 I N 4.447 124.720 120.570 -0.496 0.000 2.569 92 I HA 0.479 4.387 4.170 -0.733 -0.177 0.296 92 I C -0.055 175.777 176.117 -0.474 0.000 1.028 92 I CA -2.132 58.806 61.300 -0.603 0.000 1.082 92 I CB 4.113 41.803 38.000 -0.517 0.000 1.264 92 I HN 0.155 8.043 8.210 -0.324 0.127 0.429 93 G N 5.655 114.044 108.800 -0.685 0.000 2.632 93 G HA2 -0.312 3.517 3.960 -0.218 0.000 0.224 93 G HA3 -0.312 3.724 3.960 0.127 0.000 0.224 93 G C -1.756 173.110 174.900 -0.057 0.000 1.341 93 G CA -0.347 44.614 45.100 -0.233 0.000 0.880 93 G HN 0.092 7.752 8.290 -0.866 0.110 0.566 94 V N -3.323 116.633 119.914 0.070 0.000 2.715 94 V HA 0.365 4.486 4.120 0.002 0.000 0.310 94 V C 0.779 176.896 176.094 0.038 0.000 1.054 94 V CA -3.161 59.162 62.300 0.038 0.000 0.928 94 V CB 2.140 34.001 31.823 0.065 0.000 1.007 94 V HN -0.321 7.971 8.190 0.171 0.000 0.437 95 E N 3.132 123.341 120.200 0.015 0.000 2.330 95 E HA -0.369 3.981 4.350 0.000 0.000 0.239 95 E C -1.152 175.463 176.600 0.026 0.000 1.097 95 E CA 4.079 60.487 56.400 0.012 0.000 1.031 95 E CB -1.587 28.119 29.700 0.010 0.000 0.885 95 E HN 0.595 8.959 8.360 0.006 0.000 0.479 96 P HA -0.231 4.208 4.420 0.031 0.000 0.229 96 P C -0.429 176.905 177.300 0.058 0.000 1.485 96 P CA 0.342 63.467 63.100 0.043 0.000 1.217 96 P CB -1.720 30.009 31.700 0.048 0.000 1.852 97 G N 2.768 111.597 108.800 0.049 0.000 2.175 97 G HA2 -0.390 3.597 3.960 0.045 0.000 0.244 97 G HA3 -0.390 3.612 3.960 0.069 0.000 0.244 97 G C -0.635 174.317 174.900 0.087 0.000 0.982 97 G CA -0.287 44.850 45.100 0.061 0.000 0.641 97 G HN 0.532 8.810 8.290 0.034 0.032 0.527 98 Q N 0.578 120.424 119.800 0.075 0.000 2.539 98 Q HA -0.257 4.201 4.340 0.133 -0.038 0.268 98 Q C -0.930 175.089 176.000 0.032 0.000 1.109 98 Q CA 1.528 57.368 55.803 0.062 0.000 0.968 98 Q CB 0.621 29.358 28.738 -0.002 0.000 1.309 98 Q HN -0.338 7.772 8.270 0.058 0.195 0.497 99 L N 0.993 122.215 121.223 -0.002 0.000 2.440 99 L HA 0.303 4.655 4.340 0.020 0.000 0.262 99 L C -0.514 176.315 176.870 -0.067 0.000 1.072 99 L CA -0.774 54.060 54.840 -0.011 0.000 0.798 99 L CB 2.321 44.387 42.059 0.013 0.000 1.307 99 L HN 0.939 9.004 8.230 -0.043 0.139 0.475 100 K N -1.037 119.340 120.400 -0.038 0.000 2.543 100 K HA 0.755 5.274 4.320 -0.073 -0.243 0.255 100 K C -1.468 175.146 176.600 0.025 0.000 0.934 100 K CA -0.832 55.439 56.287 -0.027 0.000 0.810 100 K CB 2.521 35.017 32.500 -0.007 0.000 1.315 100 K HN 0.012 8.257 8.250 -0.009 0.000 0.433 101 L N 3.228 124.477 121.223 0.044 0.000 2.470 101 L HA 0.282 4.684 4.340 0.104 0.000 0.268 101 L C -2.008 174.933 176.870 0.118 0.000 0.964 101 L CA -0.295 54.599 54.840 0.089 0.000 0.839 101 L CB 3.404 45.494 42.059 0.053 0.000 1.276 101 L HN 0.857 9.059 8.230 0.019 0.039 0.403 102 N N 3.714 122.485 118.700 0.118 0.000 2.455 102 N HA 0.148 4.863 4.740 -0.332 -0.174 0.280 102 N C -1.406 174.145 175.510 0.068 0.000 1.055 102 N CA -0.037 52.952 53.050 -0.102 0.000 0.961 102 N CB 1.399 39.801 38.487 -0.141 0.000 1.121 102 N HN 0.097 8.563 8.380 0.144 0.000 0.476 103 W N 6.363 127.548 121.300 -0.191 0.000 3.018 103 W HA 0.078 4.698 4.660 -0.066 0.000 0.352 103 W C -1.689 174.858 176.519 0.047 0.000 1.230 103 W CA -0.081 57.235 57.345 -0.048 0.000 1.162 103 W CB 2.726 32.211 29.460 0.041 0.000 1.483 103 W HN 0.501 8.520 8.180 -0.053 0.129 0.584 104 F N 0.333 119.883 119.950 -0.665 0.000 2.550 104 F HA -0.615 3.679 4.527 -0.389 0.000 0.715 104 F C -0.354 175.177 175.800 -0.448 0.000 0.486 104 F CA 3.496 61.272 58.000 -0.373 0.000 0.724 104 F CB -0.370 38.610 39.000 -0.032 0.000 1.603 104 F HN 0.419 7.604 8.300 -1.858 0.000 0.270 105 K N -2.400 117.929 120.400 -0.118 0.000 1.595 105 K HA -0.491 3.929 4.320 -0.234 -0.240 0.597 105 K C -0.492 175.880 176.600 -0.379 0.000 1.876 105 K CA 0.977 57.116 56.287 -0.247 0.000 0.933 105 K CB -0.232 32.115 32.500 -0.255 0.000 1.604 105 K HN -0.114 8.076 8.250 -0.014 0.052 0.626 106 K N -0.630 119.602 120.400 -0.280 0.000 2.015 106 K HA -0.137 3.947 4.320 -0.394 0.000 0.215 106 K C 1.426 177.899 176.600 -0.212 0.000 1.027 106 K CA 2.833 58.970 56.287 -0.250 0.000 0.960 106 K CB 0.051 32.531 32.500 -0.034 0.000 0.798 106 K HN 0.425 8.561 8.250 -0.189 0.000 0.447 107 G N -2.119 106.629 108.800 -0.087 0.000 2.709 107 G HA2 0.188 4.112 3.960 -0.060 0.000 0.197 107 G HA3 0.188 4.155 3.960 0.012 0.000 0.197 107 G C 0.073 174.910 174.900 -0.106 0.000 1.111 107 G CA -0.135 44.932 45.100 -0.054 0.000 0.716 107 G HN -0.066 8.184 8.290 -0.067 0.000 0.754 108 S N 0.957 116.600 115.700 -0.095 0.000 2.589 108 S HA 0.271 4.694 4.470 -0.078 0.000 0.265 108 S C -0.661 173.837 174.600 -0.171 0.000 1.342 108 S CA 0.723 58.864 58.200 -0.098 0.000 1.005 108 S CB 0.853 64.018 63.200 -0.058 0.000 0.909 108 S HN -0.313 7.953 8.310 -0.073 0.000 0.555 109 S N 0.637 116.237 115.700 -0.166 0.000 2.548 109 S HA 0.205 4.475 4.470 -0.333 0.000 0.276 109 S C -0.545 173.947 174.600 -0.179 0.000 1.129 109 S CA -0.559 57.487 58.200 -0.257 0.000 0.931 109 S CB 1.520 64.537 63.200 -0.305 0.000 1.068 109 S HN -0.016 8.228 8.310 -0.110 0.000 0.480 110 L N 2.988 124.086 121.223 -0.207 0.000 3.521 110 L HA -0.259 3.996 4.340 -0.142 0.000 0.653 110 L C -1.770 175.068 176.870 -0.053 0.000 1.077 110 L CA 0.643 55.404 54.840 -0.131 0.000 1.144 110 L CB 0.277 42.272 42.059 -0.107 0.000 1.447 110 L HN 0.457 8.514 8.230 -0.287 0.000 0.811 111 E N 3.932 124.107 120.200 -0.042 0.000 1.855 111 E HA -0.260 4.155 4.350 0.108 0.000 0.259 111 E C -1.044 175.606 176.600 0.082 0.000 1.229 111 E CA 0.489 56.919 56.400 0.050 0.000 1.042 111 E CB -1.030 28.677 29.700 0.012 0.000 1.079 111 E HN 0.182 8.497 8.360 -0.075 0.000 0.434 112 H N 4.538 123.602 119.070 -0.009 0.000 3.109 112 H HA 0.093 4.612 4.556 -0.062 0.000 0.266 112 H C -1.158 173.991 175.328 -0.298 0.000 1.334 112 H CA 0.116 56.094 56.048 -0.116 0.000 1.456 112 H CB -0.807 28.858 29.762 -0.161 0.000 1.587 112 H HN 0.096 8.456 8.280 0.166 0.019 0.500 113 H N 5.337 124.523 119.070 0.194 0.000 3.086 113 H HA 0.095 4.747 4.556 0.161 0.000 0.353 113 H C -1.303 174.105 175.328 0.133 0.000 1.134 113 H CA -0.075 56.057 56.048 0.140 0.000 1.248 113 H CB 2.269 32.070 29.762 0.065 0.000 1.878 113 H HN 0.303 8.688 8.280 0.176 0.000 0.527 114 H N 2.621 121.840 119.070 0.248 0.000 3.151 114 H HA 0.077 4.758 4.556 0.208 0.000 0.333 114 H C -1.318 174.143 175.328 0.221 0.000 1.093 114 H CA -0.470 55.704 56.048 0.209 0.000 1.342 114 H CB 1.201 31.059 29.762 0.160 0.000 1.983 114 H HN 0.403 8.897 8.280 0.357 0.000 0.503 115 H N 1.832 121.112 119.070 0.350 0.000 2.495 115 H HA 0.269 4.939 4.556 0.191 0.000 0.350 115 H C -0.897 174.544 175.328 0.188 0.000 1.202 115 H CA 0.128 56.301 56.048 0.209 0.000 1.322 115 H CB 1.331 31.190 29.762 0.161 0.000 1.544 115 H HN 0.163 8.847 8.280 0.673 0.000 0.565 116 H N 2.000 121.040 119.070 -0.051 0.000 1.943 116 H HA -0.009 4.566 4.556 0.031 0.000 0.139 116 H C -0.965 174.419 175.328 0.093 0.000 0.981 116 H CA 0.557 56.611 56.048 0.010 0.000 0.749 116 H CB 1.072 30.813 29.762 -0.035 0.000 0.643 116 H HN 0.496 8.644 8.280 -0.219 0.000 0.334 117 H N 0.000 119.099 119.070 0.048 0.000 2.539 117 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 117 H CA 0.000 56.066 56.048 0.030 0.000 1.023 117 H CB 0.000 29.860 29.762 0.163 0.000 1.292 117 H HN 0.000 8.352 8.280 0.121 0.000 0.496