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 1c2n_4_A DATA FIRST_RESID 1 DATA SEQUENCE GDAAKGEKEF NKCKTCHSII APDGTEIVKG AKTGPNLYGV VGRTAGTYPE DATA SEQUENCE FKYKDSIVAL GASGFAWTEE DIATYVKDPG AFLKEKLDDK KAKTGMAFKL DATA SEQUENCE AKGGEDVAAY LASVVK 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 3.980 3.960 0.034 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 D N 3.030 123.450 120.400 0.034 0.000 2.498 2 D HA 0.053 4.711 4.640 0.030 0.000 0.229 2 D C 0.573 176.905 176.300 0.053 0.000 1.188 2 D CA -0.616 53.405 54.000 0.034 0.000 1.028 2 D CB -1.502 39.312 40.800 0.023 0.000 1.087 2 D HN 0.249 9.038 8.370 0.031 -0.400 0.510 3 A N 4.729 127.592 122.820 0.071 0.000 1.927 3 A HA -0.441 4.208 4.320 0.179 -0.222 0.220 3 A C 1.048 178.703 177.584 0.118 0.000 1.185 3 A CA 3.708 55.824 52.037 0.131 0.000 0.639 3 A CB 0.038 19.107 19.000 0.115 0.000 0.820 3 A HN 0.017 8.152 8.150 0.055 0.048 0.451 4 A N -2.569 120.287 122.820 0.060 0.000 1.883 4 A HA -0.295 4.037 4.320 0.020 0.000 0.217 4 A C 2.267 179.841 177.584 -0.017 0.000 1.186 4 A CA 3.141 55.190 52.037 0.019 0.000 0.624 4 A CB -0.925 18.084 19.000 0.015 0.000 0.822 4 A HN 0.182 8.350 8.150 0.053 0.013 0.444 5 K N -2.040 118.359 120.400 -0.002 0.000 2.057 5 K HA -0.268 4.039 4.320 -0.022 0.000 0.207 5 K C 2.486 179.070 176.600 -0.026 0.000 1.049 5 K CA 2.381 58.660 56.287 -0.012 0.000 0.931 5 K CB -0.281 32.221 32.500 0.004 0.000 0.714 5 K HN -0.169 7.983 8.250 0.017 0.109 0.440 6 G N -0.528 108.275 108.800 0.006 0.000 2.513 6 G HA2 -0.383 3.612 3.960 0.058 0.000 0.219 6 G HA3 -0.383 3.802 3.960 0.144 -0.139 0.219 6 G C 1.337 176.132 174.900 -0.175 0.000 1.160 6 G CA 2.299 47.419 45.100 0.033 0.000 0.767 6 G HN 0.450 8.596 8.290 0.036 0.166 0.571 7 E N 2.131 122.048 120.200 -0.471 0.000 2.049 7 E HA -0.362 2.867 4.350 -1.867 0.000 0.198 7 E C 2.257 178.651 176.600 -0.343 0.000 1.007 7 E CA 2.611 58.480 56.400 -0.885 0.000 0.809 7 E CB -0.394 28.940 29.700 -0.610 0.000 0.749 7 E HN 0.045 8.255 8.360 -0.250 0.000 0.450 8 K N -2.950 117.344 120.400 -0.176 0.000 2.032 8 K HA -0.285 3.988 4.320 -0.079 0.000 0.209 8 K C 2.708 179.274 176.600 -0.057 0.000 1.048 8 K CA 2.364 58.599 56.287 -0.087 0.000 0.927 8 K CB -0.426 32.040 32.500 -0.057 0.000 0.712 8 K HN -0.832 7.322 8.250 -0.159 0.000 0.441 9 E N 0.394 120.565 120.200 -0.049 0.000 2.160 9 E HA -0.308 4.024 4.350 -0.030 0.000 0.195 9 E C 2.227 178.790 176.600 -0.061 0.000 0.991 9 E CA 2.799 59.180 56.400 -0.032 0.000 0.810 9 E CB -0.291 29.403 29.700 -0.009 0.000 0.742 9 E HN 0.095 8.314 8.360 -0.057 0.106 0.466 10 F N 0.812 120.679 119.950 -0.137 0.000 2.287 10 F HA -0.272 4.218 4.527 -0.062 0.000 0.301 10 F C 0.819 176.566 175.800 -0.087 0.000 1.069 10 F CA 2.556 60.486 58.000 -0.116 0.000 1.372 10 F CB 0.009 38.889 39.000 -0.200 0.000 1.056 10 F HN 0.432 8.544 8.300 0.022 0.202 0.523 11 N N -0.442 118.225 118.700 -0.054 0.000 2.132 11 N HA -0.467 4.270 4.740 -0.005 0.000 0.191 11 N C 1.564 176.984 175.510 -0.151 0.000 1.015 11 N CA 3.429 56.443 53.050 -0.061 0.000 0.864 11 N CB 0.007 38.472 38.487 -0.037 0.000 1.006 11 N HN 0.092 8.281 8.380 -0.026 0.175 0.430 12 K N -2.178 118.102 120.400 -0.201 0.000 1.984 12 K HA -0.185 4.029 4.320 -0.178 0.000 0.209 12 K C 2.276 178.596 176.600 -0.467 0.000 1.046 12 K CA 3.023 59.164 56.287 -0.242 0.000 0.934 12 K CB 0.087 32.533 32.500 -0.090 0.000 0.717 12 K HN -0.149 7.867 8.250 -0.178 0.128 0.438 13 C N -0.133 118.762 119.300 -0.674 0.000 2.401 13 C HA -0.339 3.722 4.460 -0.665 0.000 0.276 13 C C 1.993 176.640 174.990 -0.571 0.000 1.233 13 C CA 3.756 62.269 59.018 -0.841 0.000 1.753 13 C CB -2.263 24.514 27.740 -1.604 0.000 2.029 13 C HN -0.033 7.799 8.230 -0.663 0.000 0.478 14 K N 0.306 120.418 120.400 -0.479 0.000 2.127 14 K HA -0.382 4.263 4.320 0.208 -0.200 0.208 14 K C 1.863 178.418 176.600 -0.074 0.000 1.047 14 K CA 3.504 59.765 56.287 -0.044 0.000 0.927 14 K CB -0.310 32.219 32.500 0.050 0.000 0.716 14 K HN 0.526 8.256 8.250 -0.667 0.119 0.450 15 T N 0.750 115.201 114.554 -0.172 0.000 2.849 15 T HA -0.351 3.937 4.350 -0.102 0.000 0.270 15 T C 1.630 176.233 174.700 -0.161 0.000 1.066 15 T CA 4.341 66.346 62.100 -0.158 0.000 1.130 15 T CB -0.120 68.623 68.868 -0.209 0.000 0.864 15 T HN -0.215 7.739 8.240 -0.249 0.136 0.481 16 C N -3.256 115.915 119.300 -0.214 0.000 3.294 16 C HA 0.331 4.662 4.460 -0.214 0.000 0.441 16 C C -1.157 173.622 174.990 -0.352 0.000 1.364 16 C CA -0.140 58.706 59.018 -0.286 0.000 2.059 16 C CB 1.546 29.050 27.740 -0.394 0.000 2.925 16 C HN 0.105 8.048 8.230 -0.238 0.144 0.633 17 H N -0.736 118.291 119.070 -0.073 0.000 2.737 17 H HA 0.525 5.075 4.556 -0.010 0.000 0.358 17 H C -1.651 173.768 175.328 0.152 0.000 1.187 17 H CA -0.974 55.091 56.048 0.028 0.000 1.221 17 H CB 3.875 33.684 29.762 0.077 0.000 1.799 17 H HN 0.377 8.542 8.280 -0.011 0.108 0.568 18 S N -2.386 113.487 115.700 0.288 0.000 2.638 18 S HA 0.194 4.806 4.470 0.238 0.000 0.274 18 S C -2.347 172.296 174.600 0.071 0.000 1.157 18 S CA -0.836 57.473 58.200 0.181 0.000 0.826 18 S CB 3.349 66.606 63.200 0.096 0.000 1.139 18 S HN 0.341 8.793 8.310 0.237 0.000 0.474 19 I N 0.349 120.924 120.570 0.010 0.000 2.503 19 I HA 0.303 4.674 4.170 0.054 -0.169 0.282 19 I C -2.161 173.994 176.117 0.064 0.000 1.059 19 I CA -0.150 61.163 61.300 0.020 0.000 1.081 19 I CB 2.561 40.497 38.000 -0.107 0.000 1.210 19 I HN -0.061 8.166 8.210 0.028 0.000 0.450 20 I N 7.291 127.859 120.570 -0.004 0.000 2.545 20 I HA 0.519 4.780 4.170 -0.091 -0.146 0.292 20 I C -1.634 174.102 176.117 -0.636 0.000 1.040 20 I CA -2.678 58.523 61.300 -0.166 0.000 1.068 20 I CB 4.628 42.569 38.000 -0.099 0.000 1.251 20 I HN -0.363 8.092 8.210 0.021 -0.232 0.424 21 A N 8.690 131.179 122.820 -0.552 0.000 2.386 21 A HA 0.278 3.583 4.320 -1.692 0.000 0.248 21 A C -0.784 176.525 177.584 -0.458 0.000 1.082 21 A CA -1.721 49.869 52.037 -0.744 0.000 0.789 21 A CB -0.917 17.939 19.000 -0.240 0.000 1.025 21 A HN 0.635 8.518 8.150 -0.253 0.115 0.490 22 P HA -0.260 4.073 4.420 -0.145 0.000 0.216 22 P C -0.482 176.759 177.300 -0.099 0.000 1.154 22 P CA 2.327 65.330 63.100 -0.161 0.000 0.865 22 P CB 0.118 31.770 31.700 -0.080 0.000 0.789 23 D N -5.825 114.522 120.400 -0.087 0.000 2.350 23 D HA -0.178 4.440 4.640 -0.037 0.000 0.216 23 D C 1.107 177.377 176.300 -0.051 0.000 0.968 23 D CA 0.189 54.158 54.000 -0.052 0.000 0.894 23 D CB -0.363 40.415 40.800 -0.036 0.000 0.909 23 D HN -0.329 7.964 8.370 -0.102 0.015 0.520 24 G N -1.769 106.986 108.800 -0.074 0.000 2.211 24 G HA2 -0.322 3.603 3.960 -0.059 0.000 0.201 24 G HA3 -0.322 3.616 3.960 -0.036 0.000 0.201 24 G C -0.159 174.709 174.900 -0.053 0.000 0.997 24 G CA -0.334 44.732 45.100 -0.056 0.000 0.652 24 G HN -0.038 7.989 8.290 -0.114 0.195 0.500 25 T N 6.950 121.469 114.554 -0.058 0.000 2.759 25 T HA -0.253 4.085 4.350 -0.020 0.000 0.273 25 T C -0.435 174.243 174.700 -0.036 0.000 0.938 25 T CA 1.659 63.738 62.100 -0.034 0.000 1.197 25 T CB -0.224 68.632 68.868 -0.019 0.000 0.887 25 T HN 0.044 8.623 8.240 -0.067 -0.379 0.540 26 E N 7.817 128.007 120.200 -0.017 0.000 1.842 26 E HA 0.039 4.380 4.350 -0.015 0.000 0.278 26 E C -0.663 175.946 176.600 0.014 0.000 1.171 26 E CA -1.552 54.845 56.400 -0.005 0.000 1.127 26 E CB -2.399 27.302 29.700 0.002 0.000 1.100 26 E HN 0.060 8.412 8.360 -0.012 0.000 0.456 27 I N 0.232 120.818 120.570 0.026 0.000 2.151 27 I HA -0.386 3.808 4.170 0.040 0.000 0.243 27 I C 0.626 176.766 176.117 0.038 0.000 1.080 27 I CA 3.110 64.436 61.300 0.043 0.000 1.339 27 I CB 0.391 38.434 38.000 0.073 0.000 1.039 27 I HN -0.284 7.891 8.210 0.020 0.047 0.409 28 V N -0.702 119.231 119.914 0.031 0.000 2.326 28 V HA 0.076 4.227 4.120 0.051 0.000 0.281 28 V C -0.985 175.145 176.094 0.060 0.000 1.015 28 V CA -0.957 61.369 62.300 0.043 0.000 0.823 28 V CB 0.183 32.007 31.823 0.002 0.000 1.009 28 V HN 0.107 8.314 8.190 0.029 0.000 0.436 29 K N 9.307 129.740 120.400 0.055 0.000 3.000 29 K HA -0.077 4.265 4.320 0.037 0.000 0.265 29 K C -0.367 176.268 176.600 0.058 0.000 1.260 29 K CA -0.158 56.156 56.287 0.045 0.000 1.209 29 K CB -2.319 30.199 32.500 0.031 0.000 1.484 29 K HN 0.583 8.863 8.250 0.050 0.000 0.283 30 G N -1.312 107.541 108.800 0.087 0.000 2.568 30 G HA2 0.378 4.379 3.960 0.069 0.000 0.293 30 G HA3 0.378 4.658 3.960 0.161 -0.224 0.293 30 G C -1.396 173.538 174.900 0.057 0.000 1.347 30 G CA -1.414 43.743 45.100 0.095 0.000 1.039 30 G HN -0.405 7.867 8.290 0.092 0.073 0.523 31 A N -1.060 121.778 122.820 0.030 0.000 2.275 31 A HA 0.284 4.608 4.320 0.007 0.000 0.282 31 A C -0.981 176.604 177.584 0.002 0.000 1.275 31 A CA -0.676 51.361 52.037 -0.000 0.000 0.842 31 A CB 1.450 20.426 19.000 -0.040 0.000 1.280 31 A HN 0.446 8.611 8.150 0.025 0.000 0.508 32 K N -3.961 116.437 120.400 -0.004 0.000 2.706 32 K HA 0.486 4.935 4.320 0.004 -0.127 0.203 32 K C 0.259 176.900 176.600 0.069 0.000 1.102 32 K CA -0.967 55.339 56.287 0.031 0.000 1.058 32 K CB -0.864 31.683 32.500 0.078 0.000 0.779 32 K HN 0.218 8.464 8.250 -0.007 0.000 0.483 33 T N 1.835 116.368 114.554 -0.034 0.000 2.788 33 T HA -0.214 4.179 4.350 0.072 0.000 0.268 33 T C 0.628 175.357 174.700 0.047 0.000 1.044 33 T CA 3.919 66.020 62.100 0.002 0.000 1.139 33 T CB 0.203 69.018 68.868 -0.088 0.000 0.867 33 T HN -0.024 8.059 8.240 -0.113 0.089 0.454 34 G N -0.349 108.230 108.800 -0.369 0.000 2.511 34 G HA2 0.533 4.040 3.960 -0.755 0.000 0.318 34 G HA3 0.533 3.855 3.960 -1.064 0.000 0.318 34 G C -3.298 171.202 174.900 -0.667 0.000 1.210 34 G CA -2.265 42.391 45.100 -0.739 0.000 0.969 34 G HN -0.380 7.594 8.290 -0.483 0.026 0.484 35 P HA -0.166 4.142 4.420 -0.186 0.000 0.268 35 P C -1.118 176.122 177.300 -0.101 0.000 1.208 35 P CA -0.788 62.087 63.100 -0.374 0.000 0.777 35 P CB 0.773 32.344 31.700 -0.214 0.000 0.875 36 N N 0.953 119.560 118.700 -0.156 0.000 2.468 36 N HA -0.266 4.562 4.740 -0.038 -0.111 0.265 36 N C 0.161 175.258 175.510 -0.688 0.000 1.199 36 N CA 1.255 54.166 53.050 -0.232 0.000 0.928 36 N CB 0.106 38.533 38.487 -0.101 0.000 1.059 36 N HN 0.302 8.660 8.380 -0.037 0.000 0.467 37 L N 2.365 123.374 121.223 -0.357 0.000 2.645 37 L HA 0.053 4.066 4.340 -0.544 0.000 0.234 37 L C -0.414 176.307 176.870 -0.250 0.000 1.165 37 L CA -1.044 53.566 54.840 -0.384 0.000 0.944 37 L CB -0.682 41.230 42.059 -0.244 0.000 1.149 37 L HN 0.586 8.741 8.230 -0.125 0.000 0.446 38 Y N 3.551 123.667 120.300 -0.307 0.000 2.643 38 Y HA -0.273 4.188 4.550 -0.149 0.000 0.353 38 Y C -0.130 175.829 175.900 0.100 0.000 1.257 38 Y CA 1.342 59.390 58.100 -0.085 0.000 1.779 38 Y CB -1.194 37.272 38.460 0.009 0.000 1.495 38 Y HN 0.121 8.556 8.280 -0.149 -0.244 0.466 39 G N 7.813 116.558 108.800 -0.090 0.000 2.303 39 G HA2 -0.468 3.415 3.960 -0.129 0.000 0.260 39 G HA3 -0.468 3.505 3.960 0.022 0.000 0.260 39 G C -0.023 174.981 174.900 0.173 0.000 1.106 39 G CA 0.116 45.211 45.100 -0.009 0.000 0.900 39 G HN 0.559 8.703 8.290 -0.203 0.024 0.495 40 V N 1.102 121.056 119.914 0.067 0.000 2.515 40 V HA -0.188 4.126 4.120 0.323 0.000 0.250 40 V C -0.214 175.935 176.094 0.092 0.000 1.058 40 V CA 1.344 63.705 62.300 0.101 0.000 1.064 40 V CB 0.512 32.259 31.823 -0.127 0.000 0.675 40 V HN -0.551 7.600 8.190 -0.064 0.000 0.461 41 V N -0.634 119.286 119.914 0.010 0.000 2.475 41 V HA -0.454 3.694 4.120 0.047 0.000 0.292 41 V C 0.274 176.395 176.094 0.045 0.000 1.003 41 V CA 2.274 64.584 62.300 0.018 0.000 1.120 41 V CB -1.321 30.477 31.823 -0.042 0.000 0.937 41 V HN -0.114 8.022 8.190 -0.043 0.028 0.476 42 G N 7.080 115.921 108.800 0.068 0.000 2.225 42 G HA2 -0.412 3.595 3.960 -0.014 0.000 0.254 42 G HA3 -0.412 3.553 3.960 0.007 0.000 0.254 42 G C -0.727 174.206 174.900 0.054 0.000 0.988 42 G CA -0.419 44.697 45.100 0.027 0.000 0.625 42 G HN 0.596 8.841 8.290 0.107 0.108 0.527 43 R N 2.233 122.822 120.500 0.148 0.000 2.537 43 R HA 0.036 4.434 4.340 0.095 0.000 0.280 43 R C -0.012 176.377 176.300 0.148 0.000 1.058 43 R CA -0.419 55.785 56.100 0.173 0.000 1.057 43 R CB 0.748 31.230 30.300 0.302 0.000 0.973 43 R HN -0.147 8.038 8.270 0.192 0.200 0.438 44 T N 8.983 123.570 114.554 0.054 0.000 2.928 44 T HA -0.078 4.418 4.350 -0.053 -0.178 0.305 44 T C 0.165 174.867 174.700 0.004 0.000 1.035 44 T CA 2.513 64.611 62.100 -0.004 0.000 1.145 44 T CB 0.189 69.046 68.868 -0.018 0.000 0.963 44 T HN 0.200 8.464 8.240 0.040 0.000 0.545 45 A N 6.874 129.651 122.820 -0.072 0.000 2.546 45 A HA -0.209 4.111 4.320 -0.000 0.000 0.243 45 A C 0.702 178.178 177.584 -0.180 0.000 1.063 45 A CA 1.437 53.383 52.037 -0.151 0.000 0.757 45 A CB -0.291 18.474 19.000 -0.390 0.000 0.991 45 A HN 0.354 8.507 8.150 0.005 0.000 0.503 46 G N 2.427 111.033 108.800 -0.323 0.000 2.225 46 G HA2 -0.214 2.467 3.960 -2.131 0.000 0.264 46 G HA3 -0.214 3.325 3.960 -0.701 0.000 0.264 46 G C -0.094 174.228 174.900 -0.963 0.000 1.060 46 G CA 1.287 45.741 45.100 -1.076 0.000 0.833 46 G HN 0.419 8.669 8.290 -0.067 0.000 0.498 47 T N -5.354 108.964 114.554 -0.393 0.000 3.130 47 T HA 0.015 4.380 4.350 0.026 0.000 0.288 47 T C -0.711 174.098 174.700 0.181 0.000 0.936 47 T CA -1.299 60.783 62.100 -0.030 0.000 0.897 47 T CB 1.971 70.828 68.868 -0.019 0.000 1.178 47 T HN -0.607 7.518 8.240 -0.193 0.000 0.543 48 Y N 6.108 126.587 120.300 0.300 0.000 2.632 48 Y HA -0.039 4.640 4.550 0.215 0.000 0.329 48 Y C -0.915 175.201 175.900 0.361 0.000 1.174 48 Y CA -0.920 57.367 58.100 0.313 0.000 1.469 48 Y CB 0.170 38.807 38.460 0.295 0.000 1.242 48 Y HN -0.623 7.961 8.280 0.507 0.000 0.540 49 P HA -0.181 4.336 4.420 0.163 0.000 0.269 49 P C -1.113 176.358 177.300 0.285 0.000 1.211 49 P CA 0.431 63.606 63.100 0.124 0.000 0.781 49 P CB 0.647 32.334 31.700 -0.022 0.000 0.877 50 E N -3.625 116.698 120.200 0.205 0.000 2.273 50 E HA -0.350 4.061 4.350 0.102 0.000 0.177 50 E C -1.535 175.195 176.600 0.218 0.000 1.511 50 E CA 1.170 57.669 56.400 0.165 0.000 0.675 50 E CB -1.886 27.895 29.700 0.135 0.000 1.094 50 E HN 0.347 8.798 8.360 0.152 0.000 0.348 51 F N -0.829 119.104 119.950 -0.027 0.000 2.670 51 F HA 0.195 4.619 4.527 -0.172 0.000 0.332 51 F C -1.635 173.942 175.800 -0.371 0.000 1.179 51 F CA -0.645 57.206 58.000 -0.248 0.000 1.076 51 F CB 2.864 41.615 39.000 -0.416 0.000 1.322 51 F HN -0.522 7.870 8.300 0.154 0.000 0.515 52 K N 9.955 129.819 120.400 -0.894 0.000 2.167 52 K HA -0.002 4.212 4.320 -0.176 0.000 0.275 52 K C -1.036 175.334 176.600 -0.383 0.000 1.103 52 K CA -1.034 54.969 56.287 -0.472 0.000 0.963 52 K CB -1.178 31.097 32.500 -0.375 0.000 1.243 52 K HN 0.201 7.710 8.250 -1.234 0.000 0.407 53 Y N 3.785 124.190 120.300 0.174 0.000 2.262 53 Y HA -0.032 4.797 4.550 0.465 0.000 0.368 53 Y C -0.264 175.729 175.900 0.156 0.000 1.352 53 Y CA 0.067 58.345 58.100 0.296 0.000 1.760 53 Y CB 0.834 39.475 38.460 0.302 0.000 1.627 53 Y HN -0.537 7.889 8.280 0.243 0.000 0.606 54 K N -2.265 118.355 120.400 0.366 0.000 2.313 54 K HA 0.186 4.604 4.320 0.162 0.000 0.235 54 K C 0.164 176.865 176.600 0.169 0.000 1.035 54 K CA -1.809 54.605 56.287 0.212 0.000 0.868 54 K CB 1.280 33.891 32.500 0.185 0.000 1.232 54 K HN -0.299 8.236 8.250 0.474 0.000 0.459 55 D N 0.268 120.734 120.400 0.109 0.000 2.144 55 D HA -0.274 4.408 4.640 0.070 0.000 0.199 55 D C 1.815 178.146 176.300 0.052 0.000 0.984 55 D CA 3.288 57.331 54.000 0.072 0.000 0.834 55 D CB 0.204 41.036 40.800 0.052 0.000 0.955 55 D HN 0.350 8.780 8.370 0.100 0.000 0.465 56 S N 0.372 116.109 115.700 0.062 0.000 2.349 56 S HA -0.379 4.099 4.470 0.014 0.000 0.216 56 S C 1.607 176.212 174.600 0.008 0.000 1.033 56 S CA 3.362 61.584 58.200 0.036 0.000 1.021 56 S CB -0.298 62.942 63.200 0.066 0.000 0.968 56 S HN -0.217 8.112 8.310 0.090 0.035 0.426 57 I N 2.564 123.162 120.570 0.046 0.000 2.286 57 I HA -0.396 3.738 4.170 -0.060 0.000 0.248 57 I C 1.340 177.411 176.117 -0.076 0.000 1.115 57 I CA 3.103 64.403 61.300 -0.001 0.000 1.392 57 I CB -0.093 37.978 38.000 0.118 0.000 1.065 57 I HN -0.174 8.100 8.210 0.106 0.000 0.418 58 V N 0.801 120.695 119.914 -0.033 0.000 2.295 58 V HA -0.460 3.588 4.120 -0.120 0.000 0.246 58 V C 1.611 177.675 176.094 -0.051 0.000 1.049 58 V CA 4.399 66.666 62.300 -0.055 0.000 1.024 58 V CB -0.626 31.205 31.823 0.014 0.000 0.648 58 V HN -0.523 7.690 8.190 0.038 0.000 0.447 59 A N -0.199 122.599 122.820 -0.035 0.000 1.883 59 A HA -0.356 3.946 4.320 -0.029 0.000 0.217 59 A C 1.996 179.536 177.584 -0.074 0.000 1.186 59 A CA 3.440 55.452 52.037 -0.041 0.000 0.624 59 A CB -0.806 18.176 19.000 -0.029 0.000 0.822 59 A HN 0.204 8.167 8.150 -0.015 0.178 0.444 60 L N -1.013 120.136 121.223 -0.124 0.000 2.012 60 L HA -0.319 3.910 4.340 -0.186 0.000 0.210 60 L C 2.396 179.172 176.870 -0.156 0.000 1.073 60 L CA 2.792 57.504 54.840 -0.214 0.000 0.748 60 L CB -0.726 41.113 42.059 -0.367 0.000 0.891 60 L HN 0.277 8.440 8.230 -0.112 0.000 0.431 61 G N -2.721 106.000 108.800 -0.131 0.000 2.480 61 G HA2 -0.413 3.753 3.960 0.040 0.000 0.216 61 G HA3 -0.413 3.711 3.960 -0.075 -0.210 0.216 61 G C 1.206 176.097 174.900 -0.015 0.000 1.200 61 G CA 1.929 47.003 45.100 -0.044 0.000 0.782 61 G HN 0.121 8.313 8.290 -0.163 0.000 0.554 62 A N 1.561 124.362 122.820 -0.032 0.000 2.024 62 A HA -0.184 4.127 4.320 -0.015 0.000 0.220 62 A C 1.669 179.246 177.584 -0.012 0.000 1.164 62 A CA 2.375 54.401 52.037 -0.019 0.000 0.643 62 A CB -0.422 18.567 19.000 -0.019 0.000 0.806 62 A HN 0.390 8.401 8.150 -0.048 0.110 0.451 63 S N -2.932 112.760 115.700 -0.014 0.000 2.595 63 S HA -0.122 4.342 4.470 -0.010 0.000 0.235 63 S C 0.510 175.118 174.600 0.014 0.000 0.974 63 S CA 1.263 59.459 58.200 -0.006 0.000 0.942 63 S CB 0.279 63.467 63.200 -0.021 0.000 0.766 63 S HN -0.344 7.821 8.310 -0.028 0.128 0.536 64 G N -0.360 108.453 108.800 0.023 0.000 2.226 64 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.176 64 G HA3 -0.325 3.638 3.960 0.005 0.000 0.176 64 G C -1.557 173.363 174.900 0.035 0.000 1.042 64 G CA -0.387 44.722 45.100 0.014 0.000 0.732 64 G HN -0.161 7.943 8.290 0.020 0.197 0.494 65 F N 2.004 121.876 119.950 -0.131 0.000 2.404 65 F HA 0.247 4.689 4.527 -0.141 0.000 0.354 65 F C -2.816 172.851 175.800 -0.221 0.000 1.122 65 F CA -1.091 56.800 58.000 -0.182 0.000 1.080 65 F CB 1.927 40.781 39.000 -0.244 0.000 1.131 65 F HN -0.116 8.144 8.300 0.127 0.117 0.471 66 A N 7.570 129.970 122.820 -0.700 0.000 2.331 66 A HA 0.239 4.534 4.320 -0.300 -0.155 0.320 66 A C -1.797 175.328 177.584 -0.764 0.000 1.138 66 A CA -1.706 50.027 52.037 -0.506 0.000 0.790 66 A CB 1.670 20.518 19.000 -0.253 0.000 1.206 66 A HN 0.284 7.917 8.150 -0.863 0.000 0.470 67 W N 2.740 123.813 121.300 -0.380 0.000 2.193 67 W HA -0.185 4.264 4.660 -0.353 0.000 0.338 67 W C -0.153 176.226 176.519 -0.233 0.000 1.310 67 W CA 0.323 57.504 57.345 -0.273 0.000 1.243 67 W CB 0.914 30.328 29.460 -0.077 0.000 1.165 67 W HN 0.527 8.706 8.180 -0.002 0.000 0.566 68 T N -0.079 114.560 114.554 0.142 0.000 2.888 68 T HA 0.246 4.613 4.350 0.028 0.000 0.288 68 T C 0.427 175.178 174.700 0.085 0.000 1.063 68 T CA -2.422 59.715 62.100 0.061 0.000 1.010 68 T CB 3.136 72.013 68.868 0.016 0.000 1.214 68 T HN 0.043 8.472 8.240 0.315 0.000 0.533 69 E N 1.390 121.614 120.200 0.039 0.000 2.058 69 E HA -0.412 3.940 4.350 0.003 0.000 0.194 69 E C 2.225 178.855 176.600 0.051 0.000 0.997 69 E CA 4.674 61.089 56.400 0.025 0.000 0.801 69 E CB -0.544 29.165 29.700 0.014 0.000 0.746 69 E HN 0.566 8.939 8.360 0.022 0.000 0.450 70 E N -1.264 118.982 120.200 0.077 0.000 2.047 70 E HA -0.325 4.078 4.350 0.089 0.000 0.191 70 E C 2.338 179.036 176.600 0.164 0.000 0.987 70 E CA 2.850 59.316 56.400 0.109 0.000 0.799 70 E CB -0.654 29.113 29.700 0.111 0.000 0.752 70 E HN 0.328 8.717 8.360 0.070 0.013 0.449 71 D N 0.864 121.398 120.400 0.224 0.000 2.097 71 D HA -0.238 4.672 4.640 0.450 0.000 0.195 71 D C 2.492 178.835 176.300 0.072 0.000 0.989 71 D CA 3.715 57.901 54.000 0.310 0.000 0.827 71 D CB 0.035 41.155 40.800 0.533 0.000 0.966 71 D HN -0.185 8.302 8.370 0.195 0.000 0.456 72 I N 0.049 120.656 120.570 0.062 0.000 2.127 72 I HA -0.578 3.233 4.170 -0.598 0.000 0.241 72 I C 1.553 177.611 176.117 -0.099 0.000 1.075 72 I CA 4.140 65.303 61.300 -0.228 0.000 1.334 72 I CB -0.298 37.555 38.000 -0.244 0.000 1.040 72 I HN 0.321 8.513 8.210 0.149 0.107 0.405 73 A N -1.342 121.468 122.820 -0.016 0.000 1.892 73 A HA -0.401 3.918 4.320 -0.001 0.000 0.218 73 A C 2.721 180.329 177.584 0.041 0.000 1.188 73 A CA 3.352 55.398 52.037 0.015 0.000 0.631 73 A CB -0.901 18.122 19.000 0.039 0.000 0.822 73 A HN 0.297 8.450 8.150 0.006 0.000 0.447 74 T N 2.287 116.898 114.554 0.096 0.000 2.746 74 T HA -0.363 4.083 4.350 0.160 0.000 0.267 74 T C 1.566 176.380 174.700 0.190 0.000 1.039 74 T CA 4.242 66.459 62.100 0.195 0.000 1.142 74 T CB -0.124 68.980 68.868 0.393 0.000 0.866 74 T HN 0.053 8.356 8.240 0.105 0.000 0.444 75 Y N 3.067 123.267 120.300 -0.165 0.000 2.097 75 Y HA -0.395 4.246 4.550 0.153 0.000 0.282 75 Y C 2.561 178.444 175.900 -0.028 0.000 1.152 75 Y CA 3.268 61.272 58.100 -0.160 0.000 1.136 75 Y CB -0.192 37.971 38.460 -0.494 0.000 0.975 75 Y HN 0.108 8.140 8.280 -0.117 0.178 0.498 76 V N -3.194 116.621 119.914 -0.166 0.000 2.332 76 V HA -0.531 3.381 4.120 -0.347 0.000 0.248 76 V C 1.343 177.328 176.094 -0.182 0.000 1.055 76 V CA 3.533 65.711 62.300 -0.204 0.000 1.038 76 V CB -0.644 31.142 31.823 -0.061 0.000 0.651 76 V HN 0.103 8.271 8.190 -0.036 0.000 0.450 77 K N -5.113 115.231 120.400 -0.093 0.000 2.283 77 K HA -0.156 4.292 4.320 -0.117 -0.198 0.202 77 K C 0.040 176.595 176.600 -0.074 0.000 1.048 77 K CA 1.935 58.177 56.287 -0.076 0.000 0.948 77 K CB 0.389 32.882 32.500 -0.011 0.000 0.742 77 K HN -0.742 7.483 8.250 -0.043 0.000 0.458 78 D N -2.469 117.902 120.400 -0.047 0.000 2.934 78 D HA 0.352 4.959 4.640 -0.054 0.000 0.249 78 D C -2.917 173.395 176.300 0.020 0.000 1.293 78 D CA -2.011 51.985 54.000 -0.006 0.000 0.812 78 D CB 1.209 42.048 40.800 0.065 0.000 1.439 78 D HN -0.332 7.814 8.370 -0.068 0.183 0.555 79 P HA -0.154 4.124 4.420 -0.237 0.000 0.267 79 P C 0.849 178.210 177.300 0.101 0.000 1.200 79 P CA 0.360 63.373 63.100 -0.144 0.000 0.772 79 P CB 0.764 32.314 31.700 -0.250 0.000 0.855 80 G N 4.407 113.360 108.800 0.255 0.000 4.039 80 G HA2 -0.440 3.757 3.960 0.211 0.000 0.220 80 G HA3 -0.440 3.595 3.960 0.126 0.000 0.220 80 G C 0.724 175.707 174.900 0.138 0.000 1.391 80 G CA 1.055 46.267 45.100 0.186 0.000 0.920 80 G HN 0.267 8.830 8.290 0.454 0.000 0.599 81 A N 3.944 126.828 122.820 0.106 0.000 1.917 81 A HA -0.438 3.895 4.320 0.022 0.000 0.219 81 A C 0.726 178.328 177.584 0.030 0.000 1.182 81 A CA 3.143 55.215 52.037 0.058 0.000 0.633 81 A CB -0.169 18.864 19.000 0.055 0.000 0.819 81 A HN -0.295 7.848 8.150 0.098 0.065 0.448 82 F N -1.192 118.832 119.950 0.122 0.000 2.065 82 F HA -0.406 4.205 4.527 0.139 0.000 0.298 82 F C 1.355 177.204 175.800 0.081 0.000 1.112 82 F CA 3.723 61.825 58.000 0.170 0.000 1.212 82 F CB 0.021 39.246 39.000 0.376 0.000 0.975 82 F HN -0.246 8.245 8.300 0.318 0.000 0.476 83 L N -2.240 118.913 121.223 -0.117 0.000 1.976 83 L HA -0.583 3.501 4.340 -0.427 0.000 0.209 83 L C 1.893 178.607 176.870 -0.260 0.000 1.071 83 L CA 3.038 57.751 54.840 -0.212 0.000 0.746 83 L CB -0.478 41.600 42.059 0.032 0.000 0.890 83 L HN -0.303 7.930 8.230 0.191 0.112 0.432 84 K N -0.728 119.592 120.400 -0.132 0.000 2.059 84 K HA -0.456 3.809 4.320 -0.092 0.000 0.212 84 K C 2.662 179.171 176.600 -0.152 0.000 1.050 84 K CA 3.601 59.823 56.287 -0.107 0.000 0.927 84 K CB -0.444 32.026 32.500 -0.050 0.000 0.714 84 K HN 0.291 8.509 8.250 -0.052 0.000 0.447 85 E N -2.259 117.819 120.200 -0.202 0.000 2.097 85 E HA -0.331 3.942 4.350 -0.129 0.000 0.196 85 E C 1.786 178.255 176.600 -0.219 0.000 1.000 85 E CA 2.804 59.083 56.400 -0.202 0.000 0.804 85 E CB -0.159 29.394 29.700 -0.245 0.000 0.740 85 E HN 0.122 8.358 8.360 -0.207 0.000 0.454 86 K N -2.751 117.456 120.400 -0.321 0.000 2.141 86 K HA -0.095 4.119 4.320 -0.175 0.000 0.202 86 K C 1.868 178.356 176.600 -0.187 0.000 1.045 86 K CA 1.120 57.250 56.287 -0.261 0.000 0.971 86 K CB 0.665 32.926 32.500 -0.399 0.000 0.795 86 K HN -0.353 7.505 8.250 -0.433 0.132 0.459 87 L N -2.121 118.979 121.223 -0.204 0.000 2.418 87 L HA -0.026 4.239 4.340 -0.125 0.000 0.218 87 L C -0.330 176.483 176.870 -0.094 0.000 1.125 87 L CA 0.903 55.658 54.840 -0.142 0.000 0.835 87 L CB 0.351 42.319 42.059 -0.152 0.000 0.953 87 L HN 0.288 8.256 8.230 -0.256 0.109 0.454 88 D N -0.404 119.940 120.400 -0.093 0.000 2.803 88 D HA -0.319 4.361 4.640 -0.065 -0.079 0.233 88 D C -1.565 174.706 176.300 -0.048 0.000 1.182 88 D CA 1.516 55.478 54.000 -0.064 0.000 0.726 88 D CB -0.844 39.923 40.800 -0.054 0.000 0.987 88 D HN -0.272 7.896 8.370 -0.119 0.131 0.412 89 D N -0.650 119.723 120.400 -0.045 0.000 2.661 89 D HA 0.137 4.763 4.640 -0.024 0.000 0.228 89 D C -0.493 175.795 176.300 -0.020 0.000 1.183 89 D CA -1.339 52.644 54.000 -0.030 0.000 0.844 89 D CB 2.211 42.993 40.800 -0.030 0.000 1.555 89 D HN -0.525 7.812 8.370 -0.055 0.000 0.453 90 K N 3.411 123.805 120.400 -0.010 0.000 2.025 90 K HA -0.238 4.080 4.320 -0.004 0.000 0.207 90 K C 1.279 177.882 176.600 0.006 0.000 1.049 90 K CA 3.229 59.515 56.287 -0.002 0.000 0.933 90 K CB 0.349 32.850 32.500 0.000 0.000 0.714 90 K HN 0.381 8.626 8.250 -0.010 0.000 0.438 91 K N -1.157 119.248 120.400 0.007 0.000 2.522 91 K HA -0.090 4.245 4.320 0.024 0.000 0.194 91 K C -0.923 175.691 176.600 0.024 0.000 1.026 91 K CA -0.553 55.745 56.287 0.018 0.000 1.119 91 K CB -0.144 32.367 32.500 0.017 0.000 0.856 91 K HN -0.565 7.988 8.250 0.002 -0.301 0.513 92 A N 1.259 124.087 122.820 0.013 0.000 3.077 92 A HA 0.031 4.361 4.320 0.017 0.000 0.255 92 A C -1.577 176.040 177.584 0.054 0.000 1.728 92 A CA -0.482 51.564 52.037 0.014 0.000 1.383 92 A CB -1.238 17.745 19.000 -0.028 0.000 1.097 92 A HN -0.612 7.438 8.150 0.004 0.102 0.634 93 K N 0.037 120.484 120.400 0.079 0.000 2.210 93 K HA 0.350 4.742 4.320 0.119 0.000 0.236 93 K C -1.462 175.237 176.600 0.165 0.000 1.016 93 K CA -1.549 54.806 56.287 0.112 0.000 0.913 93 K CB 1.970 34.523 32.500 0.089 0.000 1.141 93 K HN -0.041 8.187 8.250 0.069 0.064 0.462 94 T N -2.135 112.541 114.554 0.203 0.000 2.906 94 T HA 0.375 4.883 4.350 0.265 0.000 0.295 94 T C 0.581 175.408 174.700 0.213 0.000 1.061 94 T CA -2.151 60.108 62.100 0.264 0.000 1.000 94 T CB 1.927 71.039 68.868 0.407 0.000 1.103 94 T HN -0.100 8.245 8.240 0.175 0.000 0.486 95 G N 3.487 112.422 108.800 0.226 0.000 2.559 95 G HA2 -0.060 3.986 3.960 0.144 0.000 0.216 95 G HA3 -0.060 4.015 3.960 0.192 0.000 0.216 95 G C 0.441 175.442 174.900 0.167 0.000 1.126 95 G CA 0.359 45.567 45.100 0.180 0.000 0.778 95 G HN 0.412 8.866 8.290 0.274 0.000 0.543 96 M N 3.329 123.051 119.600 0.204 0.000 3.282 96 M HA -0.114 4.463 4.480 0.162 0.000 0.242 96 M C -0.939 175.437 176.300 0.128 0.000 1.568 96 M CA -0.254 55.153 55.300 0.178 0.000 1.668 96 M CB -0.818 31.917 32.600 0.225 0.000 1.236 96 M HN -0.441 7.955 8.290 0.265 0.053 0.527 97 A N 6.990 129.884 122.820 0.122 0.000 3.074 97 A HA 0.088 4.448 4.320 0.066 0.000 0.251 97 A C -1.629 176.046 177.584 0.151 0.000 1.695 97 A CA -0.037 52.059 52.037 0.098 0.000 1.343 97 A CB -1.359 17.689 19.000 0.079 0.000 1.078 97 A HN 0.660 8.828 8.150 0.118 0.053 0.644 98 F N 1.148 121.072 119.950 -0.045 0.000 2.689 98 F HA 0.155 4.651 4.527 -0.051 0.000 0.332 98 F C -2.443 173.296 175.800 -0.102 0.000 1.209 98 F CA -0.192 57.770 58.000 -0.062 0.000 1.028 98 F CB 3.166 42.132 39.000 -0.057 0.000 1.291 98 F HN -0.129 8.160 8.300 0.123 0.085 0.500 99 K N 4.711 124.687 120.400 -0.706 0.000 2.416 99 K HA 0.859 5.083 4.320 -0.428 -0.161 0.244 99 K C -1.179 174.887 176.600 -0.890 0.000 1.044 99 K CA -2.118 53.813 56.287 -0.593 0.000 0.972 99 K CB 1.888 34.191 32.500 -0.329 0.000 1.286 99 K HN -0.147 7.645 8.250 -0.764 0.000 0.500 100 L N -1.145 119.799 121.223 -0.465 0.000 2.376 100 L HA 0.281 4.379 4.340 -0.403 0.000 0.258 100 L C -1.294 175.462 176.870 -0.189 0.000 1.013 100 L CA -0.512 54.133 54.840 -0.323 0.000 0.822 100 L CB 3.876 45.837 42.059 -0.163 0.000 1.388 100 L HN -0.139 7.903 8.230 -0.314 0.000 0.413 101 A N 4.226 126.968 122.820 -0.130 0.000 3.213 101 A HA 0.213 4.485 4.320 -0.080 0.000 0.308 101 A C -1.189 176.367 177.584 -0.048 0.000 1.177 101 A CA -0.501 51.486 52.037 -0.082 0.000 1.010 101 A CB -0.845 18.109 19.000 -0.077 0.000 1.092 101 A HN 0.500 8.580 8.150 -0.117 0.000 0.583 102 K N -4.001 116.375 120.400 -0.040 0.000 4.264 102 K HA -0.403 3.910 4.320 -0.011 0.000 0.718 102 K C -0.494 176.100 176.600 -0.010 0.000 2.569 102 K CA 0.072 56.349 56.287 -0.017 0.000 1.807 102 K CB -0.914 31.581 32.500 -0.008 0.000 2.662 102 K HN -0.309 7.820 8.250 -0.057 0.086 0.202 103 G N -3.591 105.211 108.800 0.003 0.000 2.238 103 G HA2 -0.307 3.662 3.960 0.015 0.000 0.217 103 G HA3 -0.307 3.882 3.960 0.010 -0.223 0.217 103 G C 0.655 175.569 174.900 0.023 0.000 0.996 103 G CA 0.451 45.558 45.100 0.012 0.000 0.632 103 G HN 0.549 9.154 8.290 0.007 -0.311 0.503 104 G N 1.642 110.452 108.800 0.016 0.000 2.469 104 G HA2 -0.396 3.577 3.960 0.021 0.000 0.220 104 G HA3 -0.396 3.569 3.960 0.008 0.000 0.220 104 G C 0.332 175.248 174.900 0.027 0.000 1.136 104 G CA 2.019 47.129 45.100 0.018 0.000 0.759 104 G HN 0.609 8.816 8.290 0.006 0.086 0.562 105 E N 1.327 121.544 120.200 0.029 0.000 2.051 105 E HA -0.343 4.026 4.350 0.030 0.000 0.192 105 E C 2.236 178.861 176.600 0.041 0.000 0.991 105 E CA 2.970 59.389 56.400 0.032 0.000 0.799 105 E CB -1.049 28.669 29.700 0.030 0.000 0.748 105 E HN 0.499 8.848 8.360 0.025 0.026 0.449 106 D N 1.030 121.458 120.400 0.047 0.000 2.117 106 D HA -0.181 4.557 4.640 0.059 -0.062 0.197 106 D C 2.554 178.919 176.300 0.108 0.000 0.987 106 D CA 2.854 56.892 54.000 0.063 0.000 0.829 106 D CB -0.506 40.322 40.800 0.048 0.000 0.961 106 D HN -0.204 8.091 8.370 0.039 0.098 0.460 107 V N 1.022 121.004 119.914 0.112 0.000 2.295 107 V HA -0.493 3.799 4.120 0.287 0.000 0.246 107 V C 1.670 177.862 176.094 0.162 0.000 1.049 107 V CA 4.504 66.919 62.300 0.191 0.000 1.024 107 V CB -0.470 31.441 31.823 0.146 0.000 0.648 107 V HN 0.042 8.278 8.190 0.077 0.000 0.447 108 A N -0.116 122.744 122.820 0.067 0.000 1.883 108 A HA -0.389 3.919 4.320 -0.020 0.000 0.217 108 A C 1.540 179.125 177.584 0.002 0.000 1.186 108 A CA 3.322 55.365 52.037 0.010 0.000 0.624 108 A CB -0.880 18.118 19.000 -0.003 0.000 0.822 108 A HN 0.427 8.493 8.150 0.054 0.116 0.444 109 A N -0.326 122.513 122.820 0.031 0.000 1.883 109 A HA -0.234 4.213 4.320 -0.009 -0.132 0.217 109 A C 1.968 179.560 177.584 0.014 0.000 1.186 109 A CA 2.817 54.866 52.037 0.020 0.000 0.624 109 A CB -0.578 18.446 19.000 0.040 0.000 0.822 109 A HN 0.162 8.339 8.150 0.045 0.000 0.444 110 Y N 0.367 120.651 120.300 -0.027 0.000 2.097 110 Y HA -0.434 4.086 4.550 -0.051 0.000 0.282 110 Y C 1.674 177.515 175.900 -0.097 0.000 1.152 110 Y CA 3.244 61.315 58.100 -0.048 0.000 1.136 110 Y CB -0.212 38.238 38.460 -0.016 0.000 0.975 110 Y HN 0.095 8.323 8.280 0.205 0.175 0.498 111 L N -2.222 118.771 121.223 -0.384 0.000 2.042 111 L HA -0.574 3.335 4.340 -0.719 0.000 0.210 111 L C 2.386 179.033 176.870 -0.372 0.000 1.076 111 L CA 2.991 57.560 54.840 -0.453 0.000 0.749 111 L CB -0.501 41.426 42.059 -0.220 0.000 0.893 111 L HN 0.177 8.370 8.230 -0.062 0.000 0.432 112 A N -2.029 120.651 122.820 -0.234 0.000 1.930 112 A HA -0.273 3.940 4.320 -0.178 0.000 0.217 112 A C 1.436 178.896 177.584 -0.207 0.000 1.175 112 A CA 2.484 54.412 52.037 -0.182 0.000 0.627 112 A CB -0.305 18.632 19.000 -0.105 0.000 0.815 112 A HN 0.313 8.361 8.150 -0.170 0.000 0.443 113 S N -1.666 113.902 115.700 -0.221 0.000 2.345 113 S HA -0.185 4.207 4.470 -0.129 0.000 0.220 113 S C 1.857 176.308 174.600 -0.247 0.000 1.031 113 S CA 2.553 60.644 58.200 -0.183 0.000 0.996 113 S CB 0.325 63.463 63.200 -0.104 0.000 0.882 113 S HN -0.206 7.782 8.310 -0.220 0.191 0.445 114 V N 2.382 122.042 119.914 -0.423 0.000 2.231 114 V HA -0.234 3.738 4.120 -0.245 0.000 0.239 114 V C 0.584 176.468 176.094 -0.349 0.000 1.035 114 V CA 1.602 63.662 62.300 -0.400 0.000 0.989 114 V CB 0.298 31.719 31.823 -0.669 0.000 0.636 114 V HN 0.041 7.854 8.190 -0.627 0.000 0.457 115 V N -0.757 118.854 119.914 -0.506 0.000 5.657 115 V HA -0.365 3.007 4.120 -1.247 0.000 0.118 115 V C -1.830 173.911 176.094 -0.588 0.000 0.740 115 V CA 1.279 63.113 62.300 -0.776 0.000 0.505 115 V CB -0.482 30.962 31.823 -0.631 0.000 0.158 115 V HN 0.094 7.953 8.190 -0.552 0.000 0.321 116 K N 0.000 120.194 120.400 -0.344 0.000 2.780 116 K HA 0.000 4.387 4.320 0.112 0.000 0.191 116 K CA 0.000 56.303 56.287 0.027 0.000 0.838 116 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 116 K HN 0.000 8.100 8.250 -0.250 0.000 0.543