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 1ti3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEEGQVIACH TVDTWKEHFE KGKGSQKLIV VDFTASWCPP CKMIAPIFAE DATA SEQUENCE LAKKFPNVTF LKVDVDELKA VAEEWNVEAM PTFIFLKDGK LVDKTVGADK DATA SEQUENCE DGLPTLVAKH ATA 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 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 E N 2.200 122.389 120.200 -0.017 0.000 2.274 2 E HA 0.270 4.612 4.350 -0.013 0.000 0.269 2 E C -1.835 174.758 176.600 -0.012 0.000 0.891 2 E CA 0.426 56.816 56.400 -0.016 0.000 0.784 2 E CB 0.641 30.327 29.700 -0.023 0.000 1.225 2 E HN 0.049 8.396 8.360 -0.021 0.000 0.412 3 E N 0.840 121.040 120.200 0.000 0.000 2.407 3 E HA 0.181 4.547 4.350 0.026 0.000 0.279 3 E C -1.636 174.987 176.600 0.039 0.000 1.012 3 E CA -0.796 55.616 56.400 0.021 0.000 0.800 3 E CB 2.159 31.868 29.700 0.014 0.000 1.276 3 E HN -0.018 8.341 8.360 -0.003 0.000 0.452 4 G N -0.255 108.604 108.800 0.098 0.000 2.594 4 G HA2 -0.111 3.885 3.960 0.060 0.000 0.243 4 G HA3 -0.111 4.145 3.960 0.341 -0.091 0.243 4 G C -1.746 173.226 174.900 0.120 0.000 1.229 4 G CA 0.212 45.406 45.100 0.156 0.000 0.843 4 G HN -0.051 8.305 8.290 0.110 0.000 0.578 5 Q N 0.106 119.968 119.800 0.102 0.000 2.294 5 Q HA 0.179 4.532 4.340 0.021 0.000 0.264 5 Q C -1.528 174.497 176.000 0.041 0.000 0.992 5 Q CA -1.505 54.320 55.803 0.036 0.000 0.747 5 Q CB 1.588 30.332 28.738 0.010 0.000 1.262 5 Q HN 0.106 8.436 8.270 0.100 0.000 0.452 6 V N 5.990 125.904 119.914 0.001 0.000 2.439 6 V HA -0.032 4.203 4.120 0.018 -0.104 0.271 6 V C -0.533 175.575 176.094 0.023 0.000 1.040 6 V CA 0.063 62.360 62.300 -0.005 0.000 1.002 6 V CB -0.088 31.697 31.823 -0.063 0.000 1.000 6 V HN 0.418 8.593 8.190 -0.024 0.000 0.477 7 I N 8.887 129.476 120.570 0.032 0.000 2.436 7 I HA 0.206 4.392 4.170 0.027 0.000 0.289 7 I C -1.925 174.198 176.117 0.010 0.000 1.010 7 I CA -2.491 58.823 61.300 0.024 0.000 1.098 7 I CB 3.197 41.209 38.000 0.019 0.000 1.266 7 I HN -0.015 8.216 8.210 0.035 0.000 0.434 8 A N 7.228 130.042 122.820 -0.010 0.000 2.407 8 A HA 0.144 4.535 4.320 -0.115 -0.140 0.248 8 A C -0.715 176.743 177.584 -0.211 0.000 1.082 8 A CA -0.265 51.711 52.037 -0.101 0.000 0.785 8 A CB 0.848 19.815 19.000 -0.054 0.000 1.020 8 A HN 0.281 8.441 8.150 0.017 0.000 0.489 9 C N -0.632 118.394 119.300 -0.458 0.000 3.082 9 C HA 0.339 4.689 4.460 -0.184 0.000 0.324 9 C C -0.869 173.863 174.990 -0.430 0.000 1.210 9 C CA -0.745 58.054 59.018 -0.364 0.000 1.366 9 C CB 3.510 31.171 27.740 -0.132 0.000 1.756 9 C HN 0.309 8.331 8.230 -0.347 0.000 0.485 10 H N 0.897 120.007 119.070 0.067 0.000 2.636 10 H HA 0.264 5.032 4.556 0.060 -0.176 0.202 10 H C -0.994 174.387 175.328 0.089 0.000 0.870 10 H CA 0.204 56.293 56.048 0.068 0.000 0.943 10 H CB 2.863 32.659 29.762 0.057 0.000 1.259 10 H HN 0.474 8.830 8.280 0.127 0.000 0.440 11 T N -6.038 108.657 114.554 0.235 0.000 2.618 11 T HA 0.127 4.582 4.350 0.175 0.000 0.293 11 T C 0.200 175.037 174.700 0.229 0.000 1.093 11 T CA -2.257 59.959 62.100 0.193 0.000 1.061 11 T CB 2.395 71.354 68.868 0.153 0.000 1.498 11 T HN -0.849 7.527 8.240 0.225 0.000 0.494 12 V N 0.710 120.747 119.914 0.205 0.000 2.636 12 V HA -0.428 3.918 4.120 0.378 0.000 0.258 12 V C 0.126 176.378 176.094 0.263 0.000 1.092 12 V CA 2.567 65.013 62.300 0.243 0.000 1.110 12 V CB 0.220 32.100 31.823 0.095 0.000 0.685 12 V HN 0.358 8.634 8.190 0.144 0.000 0.481 13 D N -1.431 119.087 120.400 0.197 0.000 2.158 13 D HA -0.346 4.397 4.640 0.172 0.000 0.197 13 D C 2.189 178.604 176.300 0.190 0.000 0.995 13 D CA 3.711 57.819 54.000 0.180 0.000 0.846 13 D CB -0.478 40.409 40.800 0.145 0.000 0.941 13 D HN -0.537 7.849 8.370 0.184 0.094 0.456 14 T N 1.520 116.189 114.554 0.191 0.000 2.759 14 T HA -0.230 4.201 4.350 0.135 0.000 0.269 14 T C 1.371 176.175 174.700 0.174 0.000 1.042 14 T CA 4.262 66.457 62.100 0.159 0.000 1.140 14 T CB -0.098 68.833 68.868 0.105 0.000 0.864 14 T HN -0.518 7.838 8.240 0.192 0.000 0.455 15 W N 0.407 121.814 121.300 0.178 0.000 2.305 15 W HA -0.425 4.405 4.660 0.284 0.000 0.308 15 W C 2.067 178.718 176.519 0.221 0.000 1.226 15 W CA 3.964 61.428 57.345 0.199 0.000 1.253 15 W CB -0.449 29.071 29.460 0.100 0.000 1.146 15 W HN -0.579 7.695 8.180 0.420 0.158 0.507 16 K N -2.743 117.878 120.400 0.368 0.000 1.991 16 K HA -0.455 4.042 4.320 0.296 0.000 0.212 16 K C 2.375 179.098 176.600 0.205 0.000 1.049 16 K CA 3.333 59.779 56.287 0.265 0.000 0.932 16 K CB -0.413 32.201 32.500 0.189 0.000 0.717 16 K HN -0.673 7.789 8.250 0.354 0.000 0.441 17 E N -1.691 118.603 120.200 0.156 0.000 2.007 17 E HA -0.377 4.015 4.350 0.070 0.000 0.194 17 E C 2.407 179.042 176.600 0.059 0.000 0.999 17 E CA 2.856 59.311 56.400 0.092 0.000 0.811 17 E CB -0.024 29.719 29.700 0.073 0.000 0.762 17 E HN -0.658 7.730 8.360 0.172 0.075 0.450 18 H N 0.022 119.081 119.070 -0.018 0.000 2.254 18 H HA -0.305 4.170 4.556 -0.134 0.000 0.294 18 H C 1.821 177.104 175.328 -0.075 0.000 1.071 18 H CA 3.565 59.558 56.048 -0.091 0.000 1.228 18 H CB 0.210 29.888 29.762 -0.139 0.000 1.358 18 H HN 0.075 8.362 8.280 0.189 0.106 0.495 19 F N -0.524 119.440 119.950 0.023 0.000 2.046 19 F HA -0.417 4.102 4.527 -0.012 0.000 0.297 19 F C 1.975 177.782 175.800 0.012 0.000 1.123 19 F CA 3.664 61.691 58.000 0.045 0.000 1.199 19 F CB 0.108 39.231 39.000 0.205 0.000 0.972 19 F HN -0.631 7.884 8.300 0.358 0.000 0.474 20 E N -3.216 117.068 120.200 0.140 0.000 2.110 20 E HA -0.358 4.141 4.350 0.014 -0.141 0.193 20 E C 2.520 179.093 176.600 -0.045 0.000 0.988 20 E CA 2.268 58.701 56.400 0.054 0.000 0.804 20 E CB -0.738 29.035 29.700 0.123 0.000 0.745 20 E HN -0.639 7.885 8.360 0.274 0.000 0.458 21 K N -1.246 119.110 120.400 -0.073 0.000 1.969 21 K HA -0.274 3.988 4.320 -0.097 0.000 0.216 21 K C 2.381 178.865 176.600 -0.194 0.000 1.048 21 K CA 2.264 58.474 56.287 -0.129 0.000 0.948 21 K CB -0.532 31.881 32.500 -0.144 0.000 0.726 21 K HN -0.752 7.471 8.250 -0.045 0.000 0.442 22 G N -1.260 107.368 108.800 -0.286 0.000 2.739 22 G HA2 -0.320 3.458 3.960 -0.304 0.000 0.216 22 G HA3 -0.320 3.376 3.960 -0.440 0.000 0.216 22 G C 0.710 175.438 174.900 -0.287 0.000 1.298 22 G CA 1.534 46.433 45.100 -0.336 0.000 0.804 22 G HN -0.209 7.892 8.290 -0.315 0.000 0.623 23 K N 3.473 123.644 120.400 -0.383 0.000 2.121 23 K HA -0.120 4.064 4.320 -0.228 0.000 0.235 23 K C -0.901 175.563 176.600 -0.225 0.000 1.200 23 K CA 0.075 56.161 56.287 -0.335 0.000 1.115 23 K CB -1.555 30.643 32.500 -0.503 0.000 1.474 23 K HN -0.472 7.457 8.250 -0.535 0.000 0.295 24 G N 2.580 111.292 108.800 -0.146 0.000 3.953 24 G HA2 0.052 3.974 3.960 -0.063 0.000 0.175 24 G HA3 0.052 4.090 3.960 -0.063 -0.116 0.175 24 G C -0.661 174.200 174.900 -0.066 0.000 0.875 24 G CA 0.241 45.291 45.100 -0.083 0.000 0.908 24 G HN -0.271 7.897 8.290 -0.149 0.033 0.367 25 S N 1.928 117.577 115.700 -0.085 0.000 2.482 25 S HA 0.228 4.663 4.470 -0.057 0.000 0.303 25 S C -0.726 173.823 174.600 -0.086 0.000 1.091 25 S CA -0.584 57.571 58.200 -0.076 0.000 1.057 25 S CB 2.263 65.415 63.200 -0.080 0.000 1.031 25 S HN -0.190 8.051 8.310 -0.115 0.000 0.485 26 Q N 5.830 125.590 119.800 -0.067 0.000 2.489 26 Q HA -0.115 4.361 4.340 -0.063 -0.175 0.231 26 Q C -0.898 175.060 176.000 -0.069 0.000 1.273 26 Q CA 0.345 56.111 55.803 -0.062 0.000 0.898 26 Q CB -1.614 27.097 28.738 -0.045 0.000 1.545 26 Q HN 0.396 8.633 8.270 -0.055 0.000 0.538 27 K N -2.294 118.053 120.400 -0.089 0.000 2.610 27 K HA 0.197 4.468 4.320 -0.082 0.000 0.278 27 K C -2.524 174.002 176.600 -0.123 0.000 0.964 27 K CA -1.691 54.534 56.287 -0.104 0.000 0.859 27 K CB 2.611 35.035 32.500 -0.127 0.000 1.434 27 K HN -0.242 7.894 8.250 -0.101 0.054 0.410 28 L N 1.484 122.635 121.223 -0.120 0.000 2.436 28 L HA 0.162 4.535 4.340 -0.128 -0.110 0.265 28 L C -1.526 175.172 176.870 -0.287 0.000 1.168 28 L CA 0.166 54.916 54.840 -0.150 0.000 0.815 28 L CB 1.921 43.940 42.059 -0.066 0.000 1.109 28 L HN -0.239 7.925 8.230 -0.110 0.000 0.462 29 I N -2.324 118.036 120.570 -0.351 0.000 2.644 29 I HA 0.631 4.666 4.170 -0.527 -0.182 0.291 29 I C -2.500 173.318 176.117 -0.500 0.000 1.180 29 I CA -1.186 59.843 61.300 -0.452 0.000 1.040 29 I CB 3.767 41.514 38.000 -0.423 0.000 1.255 29 I HN 0.467 8.503 8.210 -0.291 0.000 0.422 30 V N 6.272 125.876 119.914 -0.515 0.000 2.686 30 V HA 0.942 4.964 4.120 -0.617 -0.273 0.306 30 V C -2.107 173.979 176.094 -0.014 0.000 1.065 30 V CA -1.535 60.497 62.300 -0.448 0.000 0.894 30 V CB 4.150 35.641 31.823 -0.554 0.000 1.004 30 V HN 0.352 8.215 8.190 -0.545 0.000 0.424 31 V N 6.169 126.108 119.914 0.043 0.000 2.655 31 V HA 0.646 5.104 4.120 0.162 -0.240 0.301 31 V C -2.569 173.457 176.094 -0.114 0.000 1.082 31 V CA -2.428 59.869 62.300 -0.005 0.000 0.899 31 V CB 3.945 35.663 31.823 -0.176 0.000 1.014 31 V HN 0.095 8.215 8.190 -0.116 0.000 0.429 32 D N 9.320 129.559 120.400 -0.270 0.000 2.304 32 D HA 0.177 4.626 4.640 -0.548 -0.138 0.247 32 D C -1.816 174.036 176.300 -0.747 0.000 1.089 32 D CA -0.742 52.910 54.000 -0.580 0.000 0.910 32 D CB 2.062 42.390 40.800 -0.786 0.000 1.199 32 D HN -0.200 8.093 8.370 -0.129 0.000 0.426 33 F N 2.993 122.780 119.950 -0.271 0.000 2.513 33 F HA 0.403 4.843 4.527 -0.144 0.000 0.358 33 F C -1.185 174.460 175.800 -0.258 0.000 1.118 33 F CA -1.224 56.663 58.000 -0.187 0.000 1.037 33 F CB 2.415 41.357 39.000 -0.096 0.000 1.276 33 F HN -0.052 8.011 8.300 -0.238 0.094 0.446 34 T N 4.243 118.694 114.554 -0.172 0.000 2.993 34 T HA 0.500 4.682 4.350 -0.281 0.000 0.312 34 T C -1.736 172.811 174.700 -0.255 0.000 1.115 34 T CA -1.708 60.237 62.100 -0.259 0.000 1.027 34 T CB 2.787 71.469 68.868 -0.309 0.000 1.116 34 T HN -0.131 8.046 8.240 -0.105 0.000 0.464 35 A N 8.169 130.745 122.820 -0.406 0.000 2.440 35 A HA 0.146 4.238 4.320 -0.380 0.000 0.251 35 A C -0.709 176.619 177.584 -0.426 0.000 1.089 35 A CA -0.244 51.458 52.037 -0.558 0.000 0.779 35 A CB 0.221 18.523 19.000 -1.163 0.000 1.022 35 A HN -0.060 7.820 8.150 -0.450 0.000 0.492 36 S N 2.636 118.189 115.700 -0.246 0.000 2.383 36 S HA -0.193 4.234 4.470 -0.071 0.000 0.229 36 S C 1.516 176.114 174.600 -0.003 0.000 1.030 36 S CA 2.660 60.812 58.200 -0.080 0.000 1.002 36 S CB 0.282 63.499 63.200 0.028 0.000 0.829 36 S HN 0.031 8.416 8.310 -0.177 -0.181 0.467 37 W N -0.291 121.007 121.300 -0.003 0.000 2.838 37 W HA -0.153 4.504 4.660 -0.005 0.000 0.412 37 W C -1.226 175.284 176.519 -0.015 0.000 1.236 37 W CA -1.348 55.993 57.345 -0.007 0.000 1.501 37 W CB -2.339 27.119 29.460 -0.003 0.000 1.617 37 W HN -0.352 7.815 8.180 -0.021 0.000 0.496 38 C N 7.386 126.669 119.300 -0.027 0.000 3.033 38 C HA 0.155 4.605 4.460 -0.016 0.000 0.385 38 C C -1.831 173.141 174.990 -0.031 0.000 0.945 38 C CA -1.461 57.511 59.018 -0.075 0.000 1.252 38 C CB 1.687 29.299 27.740 -0.212 0.000 1.553 38 C HN -0.492 7.765 8.230 0.045 0.000 0.563 39 P HA -0.051 4.374 4.420 0.009 0.000 0.215 39 P C -1.214 176.081 177.300 -0.008 0.000 1.153 39 P CA 2.521 65.627 63.100 0.009 0.000 0.853 39 P CB -1.273 30.444 31.700 0.028 0.000 0.788 40 P HA -0.216 4.199 4.420 -0.008 0.000 0.215 40 P C 1.776 179.050 177.300 -0.044 0.000 1.163 40 P CA 3.017 66.103 63.100 -0.023 0.000 0.894 40 P CB -0.367 31.319 31.700 -0.025 0.000 0.791 41 C N -3.885 115.363 119.300 -0.087 0.000 2.419 41 C HA -0.404 3.989 4.460 -0.110 0.000 0.281 41 C C 1.662 176.607 174.990 -0.076 0.000 1.336 41 C CA 4.454 63.401 59.018 -0.119 0.000 1.770 41 C CB -0.154 27.463 27.740 -0.206 0.000 1.929 41 C HN -0.434 7.742 8.230 -0.091 0.000 0.509 42 K N 1.899 122.270 120.400 -0.048 0.000 2.063 42 K HA -0.322 3.986 4.320 -0.021 0.000 0.208 42 K C 1.511 178.109 176.600 -0.004 0.000 1.048 42 K CA 3.183 59.458 56.287 -0.020 0.000 0.928 42 K CB 0.023 32.519 32.500 -0.008 0.000 0.713 42 K HN -0.596 7.624 8.250 -0.050 0.000 0.442 43 M N -3.380 116.220 119.600 -0.001 0.000 2.086 43 M HA -0.281 4.205 4.480 0.011 0.000 0.261 43 M C 2.009 178.319 176.300 0.018 0.000 1.067 43 M CA 3.141 58.446 55.300 0.009 0.000 1.116 43 M CB 0.061 32.667 32.600 0.011 0.000 1.348 43 M HN -0.605 7.681 8.290 -0.007 0.000 0.407 44 I N 0.553 121.132 120.570 0.016 0.000 2.208 44 I HA -0.523 3.685 4.170 0.064 0.000 0.245 44 I C 1.369 177.520 176.117 0.058 0.000 1.097 44 I CA 2.819 64.144 61.300 0.042 0.000 1.363 44 I CB -0.643 37.391 38.000 0.056 0.000 1.051 44 I HN -0.491 7.720 8.210 0.002 0.000 0.413 45 A N -0.502 122.335 122.820 0.028 0.000 1.869 45 A HA -0.290 4.117 4.320 0.144 0.000 0.218 45 A C -1.226 176.414 177.584 0.093 0.000 1.203 45 A CA 5.053 57.137 52.037 0.079 0.000 0.638 45 A CB -2.759 16.262 19.000 0.036 0.000 0.831 45 A HN 0.379 8.413 8.150 -0.014 0.108 0.450 46 P HA -0.282 4.151 4.420 0.023 0.000 0.216 46 P C 1.514 178.829 177.300 0.026 0.000 1.154 46 P CA 2.623 65.741 63.100 0.031 0.000 0.865 46 P CB -0.570 31.142 31.700 0.019 0.000 0.789 47 I N -1.889 118.706 120.570 0.042 0.000 2.127 47 I HA -0.391 3.784 4.170 0.009 0.000 0.241 47 I C 2.150 178.284 176.117 0.029 0.000 1.075 47 I CA 2.208 63.528 61.300 0.033 0.000 1.334 47 I CB -1.064 36.957 38.000 0.035 0.000 1.040 47 I HN -0.674 7.565 8.210 0.047 0.000 0.405 48 F N 0.416 120.276 119.950 -0.149 0.000 2.202 48 F HA -0.492 3.801 4.527 -0.390 0.000 0.301 48 F C 1.679 177.237 175.800 -0.403 0.000 1.082 48 F CA 3.507 61.330 58.000 -0.296 0.000 1.313 48 F CB -0.449 38.471 39.000 -0.133 0.000 1.024 48 F HN 0.428 8.753 8.300 0.220 0.107 0.495 49 A N -0.921 121.808 122.820 -0.153 0.000 1.855 49 A HA -0.423 3.749 4.320 -0.248 0.000 0.215 49 A C 1.325 178.827 177.584 -0.137 0.000 1.191 49 A CA 3.031 54.968 52.037 -0.166 0.000 0.613 49 A CB -0.965 17.998 19.000 -0.060 0.000 0.829 49 A HN -0.455 7.558 8.150 -0.009 0.132 0.442 50 E N -0.274 119.879 120.200 -0.078 0.000 2.049 50 E HA -0.367 3.960 4.350 -0.038 0.000 0.198 50 E C 2.279 178.848 176.600 -0.052 0.000 1.007 50 E CA 2.874 59.245 56.400 -0.049 0.000 0.809 50 E CB 0.004 29.691 29.700 -0.022 0.000 0.749 50 E HN -0.522 7.803 8.360 -0.059 0.000 0.450 51 L N -1.418 119.753 121.223 -0.087 0.000 2.013 51 L HA -0.350 4.028 4.340 0.063 0.000 0.212 51 L C 1.830 178.648 176.870 -0.087 0.000 1.073 51 L CA 2.992 57.787 54.840 -0.075 0.000 0.753 51 L CB -0.678 41.286 42.059 -0.158 0.000 0.890 51 L HN -0.063 8.108 8.230 -0.098 0.000 0.432 52 A N -1.835 120.763 122.820 -0.370 0.000 1.884 52 A HA -0.409 3.918 4.320 0.010 0.000 0.219 52 A C 2.813 180.418 177.584 0.035 0.000 1.197 52 A CA 2.917 54.831 52.037 -0.206 0.000 0.637 52 A CB -0.830 17.936 19.000 -0.390 0.000 0.827 52 A HN -0.474 7.386 8.150 -0.485 0.000 0.450 53 K N -4.322 116.069 120.400 -0.016 0.000 2.211 53 K HA -0.288 4.035 4.320 0.005 0.000 0.204 53 K C 1.902 178.508 176.600 0.009 0.000 1.047 53 K CA 2.549 58.837 56.287 0.001 0.000 0.935 53 K CB -0.419 32.072 32.500 -0.015 0.000 0.728 53 K HN -0.543 7.627 8.250 -0.055 0.047 0.452 54 K N -2.554 117.873 120.400 0.046 0.000 2.155 54 K HA -0.154 4.135 4.320 -0.052 0.000 0.203 54 K C 0.304 176.812 176.600 -0.153 0.000 1.052 54 K CA 2.052 58.353 56.287 0.024 0.000 0.948 54 K CB 0.777 33.373 32.500 0.160 0.000 0.728 54 K HN -0.672 7.475 8.250 0.070 0.144 0.448 55 F N -1.524 118.452 119.950 0.043 0.000 2.676 55 F HA 0.420 4.977 4.527 0.050 0.000 0.371 55 F C -2.481 173.368 175.800 0.081 0.000 1.141 55 F CA -3.409 54.639 58.000 0.080 0.000 1.133 55 F CB 1.259 40.351 39.000 0.152 0.000 1.376 55 F HN -0.652 7.647 8.300 0.250 0.152 0.491 56 P HA -0.044 4.403 4.420 0.044 0.000 0.219 56 P C 0.013 177.321 177.300 0.012 0.000 1.150 56 P CA 1.403 64.521 63.100 0.030 0.000 0.814 56 P CB 0.561 32.250 31.700 -0.019 0.000 0.787 57 N N -2.789 115.926 118.700 0.025 0.000 2.635 57 N HA -0.276 4.448 4.740 -0.026 0.000 0.191 57 N C -1.322 174.150 175.510 -0.065 0.000 1.155 57 N CA 0.803 53.853 53.050 -0.001 0.000 0.927 57 N CB -0.647 37.858 38.487 0.031 0.000 0.976 57 N HN 0.113 8.547 8.380 0.089 0.000 0.448 58 V N -1.828 118.013 119.914 -0.121 0.000 2.559 58 V HA 0.542 4.704 4.120 -0.344 -0.249 0.289 58 V C -1.841 173.872 176.094 -0.635 0.000 1.036 58 V CA -1.691 60.394 62.300 -0.357 0.000 0.887 58 V CB 2.388 34.045 31.823 -0.278 0.000 1.022 58 V HN -0.870 7.191 8.190 -0.029 0.111 0.442 59 T N 11.436 125.662 114.554 -0.545 0.000 2.900 59 T HA -0.009 4.113 4.350 -0.379 0.000 0.307 59 T C -0.921 173.278 174.700 -0.835 0.000 1.065 59 T CA 2.515 64.314 62.100 -0.503 0.000 1.105 59 T CB 0.690 69.385 68.868 -0.288 0.000 0.979 59 T HN -0.030 7.964 8.240 -0.409 0.000 0.544 60 F N 1.228 121.024 119.950 -0.257 0.000 2.561 60 F HA 0.872 5.439 4.527 -0.343 -0.246 0.313 60 F C -1.227 174.459 175.800 -0.189 0.000 1.126 60 F CA -1.233 56.541 58.000 -0.378 0.000 0.918 60 F CB 3.893 42.439 39.000 -0.757 0.000 1.199 60 F HN -0.316 7.870 8.300 -0.189 0.000 0.444 61 L N -1.779 119.521 121.223 0.128 0.000 2.568 61 L HA 0.906 5.467 4.340 0.085 -0.170 0.257 61 L C -2.428 174.519 176.870 0.128 0.000 1.024 61 L CA -0.663 54.229 54.840 0.088 0.000 0.854 61 L CB 4.912 46.972 42.059 0.001 0.000 1.460 61 L HN 0.894 9.238 8.230 0.191 0.000 0.409 62 K N -2.338 118.051 120.400 -0.019 0.000 2.589 62 K HA 0.485 4.821 4.320 -0.251 -0.167 0.253 62 K C -2.223 174.247 176.600 -0.216 0.000 0.974 62 K CA -0.526 55.678 56.287 -0.138 0.000 0.835 62 K CB 3.147 35.636 32.500 -0.017 0.000 1.272 62 K HN -0.085 8.139 8.250 -0.044 0.000 0.444 63 V N 5.387 125.106 119.914 -0.325 0.000 2.394 63 V HA 0.241 4.438 4.120 -0.179 -0.184 0.282 63 V C -1.089 174.919 176.094 -0.145 0.000 1.031 63 V CA -1.014 61.155 62.300 -0.219 0.000 0.881 63 V CB 1.320 33.052 31.823 -0.152 0.000 0.982 63 V HN 0.208 8.087 8.190 -0.518 0.000 0.451 64 D N 7.400 127.740 120.400 -0.101 0.000 2.346 64 D HA -0.025 4.757 4.640 -0.082 -0.191 0.267 64 D C 0.984 177.300 176.300 0.026 0.000 1.320 64 D CA 0.486 54.461 54.000 -0.043 0.000 0.951 64 D CB 0.265 41.060 40.800 -0.007 0.000 1.079 64 D HN -0.364 7.913 8.370 -0.154 0.000 0.509 65 V N 7.196 127.119 119.914 0.015 0.000 2.324 65 V HA -0.391 3.806 4.120 0.128 0.000 0.250 65 V C 1.319 177.445 176.094 0.054 0.000 1.060 65 V CA 3.361 65.694 62.300 0.055 0.000 1.042 65 V CB 0.164 31.994 31.823 0.012 0.000 0.650 65 V HN 0.183 8.234 8.190 -0.051 0.108 0.450 66 D N -1.184 119.248 120.400 0.054 0.000 2.133 66 D HA -0.307 4.394 4.640 0.102 0.000 0.192 66 D C 1.605 177.958 176.300 0.089 0.000 1.001 66 D CA 3.235 57.294 54.000 0.098 0.000 0.844 66 D CB -0.393 40.498 40.800 0.151 0.000 0.944 66 D HN 0.155 8.531 8.370 0.009 0.000 0.447 67 E N -2.328 117.927 120.200 0.091 0.000 2.085 67 E HA -0.218 4.188 4.350 0.094 0.000 0.194 67 E C 0.509 177.168 176.600 0.099 0.000 0.994 67 E CA 1.788 58.249 56.400 0.101 0.000 0.801 67 E CB 0.286 30.063 29.700 0.127 0.000 0.743 67 E HN 0.347 8.759 8.360 0.086 0.000 0.453 68 L N -2.216 119.068 121.223 0.102 0.000 2.745 68 L HA 0.345 4.744 4.340 0.099 0.000 0.296 68 L C -0.491 176.424 176.870 0.076 0.000 1.362 68 L CA -1.067 53.842 54.840 0.116 0.000 0.724 68 L CB 0.057 42.219 42.059 0.172 0.000 1.069 68 L HN -0.601 7.598 8.230 0.102 0.092 0.535 69 K N 1.253 121.676 120.400 0.039 0.000 2.057 69 K HA -0.336 3.962 4.320 -0.036 0.000 0.206 69 K C 1.555 178.118 176.600 -0.061 0.000 1.050 69 K CA 3.159 59.437 56.287 -0.014 0.000 0.935 69 K CB -0.456 32.045 32.500 0.002 0.000 0.715 69 K HN 0.256 8.531 8.250 0.043 0.000 0.439 70 A N 1.165 123.960 122.820 -0.042 0.000 1.863 70 A HA -0.287 3.984 4.320 -0.081 0.000 0.218 70 A C 2.425 179.923 177.584 -0.143 0.000 1.233 70 A CA 2.704 54.698 52.037 -0.073 0.000 0.655 70 A CB -0.948 18.022 19.000 -0.050 0.000 0.839 70 A HN 0.016 8.162 8.150 -0.007 0.000 0.454 71 V N -0.573 119.274 119.914 -0.112 0.000 2.332 71 V HA -0.440 3.435 4.120 -0.408 0.000 0.248 71 V C 1.321 177.054 176.094 -0.602 0.000 1.055 71 V CA 2.490 64.600 62.300 -0.317 0.000 1.038 71 V CB -0.228 31.597 31.823 0.003 0.000 0.651 71 V HN -0.216 7.977 8.190 0.004 0.000 0.450 72 A N -1.235 121.324 122.820 -0.434 0.000 1.873 72 A HA -0.482 3.038 4.320 -1.334 0.000 0.218 72 A C 1.967 179.243 177.584 -0.514 0.000 1.193 72 A CA 3.362 54.968 52.037 -0.718 0.000 0.629 72 A CB -1.001 17.767 19.000 -0.387 0.000 0.826 72 A HN -0.497 7.519 8.150 -0.224 0.000 0.447 73 E N -2.057 117.953 120.200 -0.317 0.000 2.038 73 E HA -0.409 3.988 4.350 -0.168 -0.148 0.195 73 E C 3.103 179.565 176.600 -0.230 0.000 1.000 73 E CA 3.036 59.311 56.400 -0.209 0.000 0.803 73 E CB -0.176 29.439 29.700 -0.142 0.000 0.750 73 E HN -0.201 7.949 8.360 -0.288 0.037 0.448 74 E N 0.672 120.678 120.200 -0.324 0.000 2.065 74 E HA -0.313 3.914 4.350 -0.206 0.000 0.201 74 E C 1.489 177.923 176.600 -0.275 0.000 1.016 74 E CA 2.440 58.627 56.400 -0.354 0.000 0.818 74 E CB -0.905 28.545 29.700 -0.416 0.000 0.749 74 E HN -0.653 7.378 8.360 -0.383 0.099 0.453 75 W N -1.235 119.973 121.300 -0.154 0.000 2.317 75 W HA -0.273 4.363 4.660 -0.041 0.000 0.318 75 W C 0.932 177.397 176.519 -0.090 0.000 1.227 75 W CA 1.041 58.309 57.345 -0.129 0.000 1.269 75 W CB 0.595 29.930 29.460 -0.209 0.000 1.155 75 W HN -0.459 7.257 8.180 -0.773 0.000 0.484 76 N N -2.512 116.220 118.700 0.052 0.000 6.334 76 N HA -0.115 4.745 4.740 -0.026 -0.136 0.126 76 N C -2.535 172.954 175.510 -0.035 0.000 1.087 76 N CA 0.296 53.351 53.050 0.007 0.000 1.116 76 N CB 0.495 39.010 38.487 0.046 0.000 1.481 76 N HN -0.533 7.777 8.380 -0.057 0.036 1.167 77 V N 2.979 122.842 119.914 -0.084 0.000 2.791 77 V HA 0.248 4.343 4.120 -0.040 0.000 0.258 77 V C 0.342 176.396 176.094 -0.067 0.000 0.875 77 V CA -0.599 61.650 62.300 -0.085 0.000 0.922 77 V CB 0.706 32.429 31.823 -0.165 0.000 1.034 77 V HN -0.364 7.748 8.190 -0.131 0.000 0.492 78 E N 3.739 123.916 120.200 -0.037 0.000 2.409 78 E HA -0.192 4.142 4.350 -0.026 0.000 0.198 78 E C -0.923 175.670 176.600 -0.013 0.000 1.024 78 E CA 1.454 57.841 56.400 -0.022 0.000 0.861 78 E CB -0.022 29.671 29.700 -0.012 0.000 0.788 78 E HN 0.498 8.841 8.360 -0.028 0.000 0.521 79 A N -0.048 122.761 122.820 -0.018 0.000 2.520 79 A HA 0.230 4.543 4.320 -0.011 0.000 0.298 79 A C -1.679 175.878 177.584 -0.044 0.000 1.051 79 A CA -0.664 51.362 52.037 -0.018 0.000 0.690 79 A CB 2.651 21.646 19.000 -0.009 0.000 1.281 79 A HN -0.321 7.710 8.150 -0.027 0.102 0.402 80 M N 3.075 122.634 119.600 -0.068 0.000 2.194 80 M HA 0.363 4.752 4.480 -0.152 0.000 0.347 80 M C -1.337 174.896 176.300 -0.112 0.000 1.439 80 M CA -2.814 52.409 55.300 -0.128 0.000 1.131 80 M CB -1.615 30.866 32.600 -0.200 0.000 1.733 80 M HN 0.264 8.527 8.290 -0.046 0.000 0.467 81 P HA 0.371 4.879 4.420 -0.154 -0.179 0.370 81 P C -2.534 174.606 177.300 -0.266 0.000 1.518 81 P CA -0.570 62.404 63.100 -0.208 0.000 1.431 81 P CB 3.365 34.873 31.700 -0.319 0.000 2.536 82 T N 3.653 118.096 114.554 -0.185 0.000 2.788 82 T HA 0.247 4.701 4.350 0.005 -0.100 0.296 82 T C -0.725 173.967 174.700 -0.014 0.000 1.009 82 T CA 0.006 62.092 62.100 -0.023 0.000 0.949 82 T CB 1.172 70.091 68.868 0.084 0.000 0.946 82 T HN -0.134 8.031 8.240 -0.125 0.000 0.453 83 F N 7.943 127.946 119.950 0.088 0.000 2.424 83 F HA 0.443 5.272 4.527 0.016 -0.292 0.356 83 F C -0.418 175.507 175.800 0.209 0.000 1.110 83 F CA -0.605 57.448 58.000 0.088 0.000 1.161 83 F CB 0.490 39.544 39.000 0.090 0.000 1.115 83 F HN 0.609 9.020 8.300 0.184 0.000 0.507 84 I N 1.251 121.997 120.570 0.293 0.000 2.607 84 I HA 0.258 4.770 4.170 0.340 -0.138 0.305 84 I C -1.427 174.620 176.117 -0.116 0.000 0.995 84 I CA -0.825 60.603 61.300 0.213 0.000 1.148 84 I CB 3.614 41.775 38.000 0.268 0.000 1.323 84 I HN 0.476 8.842 8.210 0.259 0.000 0.461 85 F N 3.498 123.421 119.950 -0.044 0.000 2.659 85 F HA 0.563 5.174 4.527 -0.119 -0.155 0.342 85 F C -1.898 173.817 175.800 -0.141 0.000 1.168 85 F CA -1.258 56.672 58.000 -0.117 0.000 1.003 85 F CB 2.729 41.616 39.000 -0.189 0.000 1.267 85 F HN -0.074 8.359 8.300 0.221 0.000 0.463 86 L N 4.069 125.217 121.223 -0.124 0.000 2.476 86 L HA 0.658 5.087 4.340 -0.123 -0.164 0.269 86 L C -2.342 174.403 176.870 -0.208 0.000 0.965 86 L CA -1.246 53.469 54.840 -0.208 0.000 0.845 86 L CB 4.010 45.815 42.059 -0.423 0.000 1.259 86 L HN 0.335 8.425 8.230 -0.233 0.000 0.403 87 K N 4.861 125.177 120.400 -0.141 0.000 2.349 87 K HA 0.624 5.053 4.320 -0.131 -0.188 0.243 87 K C 0.502 177.025 176.600 -0.129 0.000 1.058 87 K CA -2.674 53.548 56.287 -0.108 0.000 0.871 87 K CB 3.495 35.980 32.500 -0.025 0.000 1.337 87 K HN -0.147 8.044 8.250 -0.098 0.000 0.469 88 D N 2.087 122.425 120.400 -0.104 0.000 2.906 88 D HA -0.209 4.525 4.640 -0.119 -0.165 0.237 88 D C -0.026 176.237 176.300 -0.063 0.000 1.201 88 D CA 0.906 54.851 54.000 -0.091 0.000 0.998 88 D CB -2.141 38.615 40.800 -0.074 0.000 1.183 88 D HN -0.068 8.235 8.370 -0.112 0.000 0.436 89 G N -0.001 108.761 108.800 -0.062 0.000 4.357 89 G HA2 -0.164 3.776 3.960 -0.034 0.000 0.234 89 G HA3 -0.164 3.784 3.960 -0.021 0.000 0.234 89 G C -1.648 173.237 174.900 -0.024 0.000 3.600 89 G CA 0.043 45.121 45.100 -0.036 0.000 0.615 89 G HN -0.414 7.680 8.290 -0.081 0.148 0.209 90 K N -1.642 118.730 120.400 -0.047 0.000 1.550 90 K HA -0.434 3.845 4.320 -0.068 0.000 0.655 90 K C -1.402 175.185 176.600 -0.022 0.000 1.846 90 K CA 0.794 57.065 56.287 -0.026 0.000 1.076 90 K CB 0.564 33.087 32.500 0.038 0.000 1.876 90 K HN -0.502 7.694 8.250 -0.089 0.000 0.594 91 L N 0.999 122.235 121.223 0.023 0.000 2.742 91 L HA -0.148 4.349 4.340 -0.004 -0.159 0.275 91 L C 0.610 177.512 176.870 0.055 0.000 1.141 91 L CA 0.951 55.816 54.840 0.041 0.000 0.987 91 L CB -0.642 41.482 42.059 0.109 0.000 1.319 91 L HN 0.127 8.392 8.230 0.059 0.000 0.478 92 V N 3.962 123.908 119.914 0.054 0.000 2.270 92 V HA -0.109 4.055 4.120 0.075 0.000 0.245 92 V C 0.271 176.388 176.094 0.039 0.000 1.043 92 V CA 1.503 63.849 62.300 0.076 0.000 1.014 92 V CB 0.543 32.445 31.823 0.132 0.000 0.645 92 V HN 0.299 8.513 8.190 0.040 0.000 0.447 93 D N -4.132 116.271 120.400 0.005 0.000 2.599 93 D HA 0.208 4.821 4.640 -0.044 0.000 0.252 93 D C -2.461 173.878 176.300 0.065 0.000 1.232 93 D CA -0.391 53.553 54.000 -0.094 0.000 0.819 93 D CB 2.914 43.358 40.800 -0.594 0.000 1.401 93 D HN -0.648 7.764 8.370 0.069 0.000 0.429 94 K N 0.444 120.866 120.400 0.037 0.000 2.525 94 K HA 0.661 5.260 4.320 0.218 -0.148 0.254 94 K C -1.414 175.234 176.600 0.079 0.000 0.934 94 K CA -1.025 55.333 56.287 0.118 0.000 0.802 94 K CB 2.814 35.378 32.500 0.107 0.000 1.295 94 K HN 0.073 8.295 8.250 -0.047 0.000 0.433 95 T N 2.630 117.271 114.554 0.145 0.000 3.159 95 T HA 0.118 4.516 4.350 0.080 0.000 0.343 95 T C -2.827 171.992 174.700 0.199 0.000 1.364 95 T CA 0.382 62.561 62.100 0.132 0.000 1.102 95 T CB 2.705 71.626 68.868 0.088 0.000 1.263 95 T HN 0.239 8.611 8.240 0.220 0.000 0.477 96 V N 5.889 125.881 119.914 0.131 0.000 2.462 96 V HA 0.480 4.776 4.120 0.067 -0.136 0.288 96 V C -1.941 174.194 176.094 0.068 0.000 1.020 96 V CA -1.310 61.033 62.300 0.072 0.000 0.857 96 V CB 1.024 32.867 31.823 0.034 0.000 1.013 96 V HN 0.307 8.561 8.190 0.106 0.000 0.431 97 G N 6.596 115.447 108.800 0.086 0.000 1.959 97 G HA2 -0.048 3.925 3.960 0.022 0.000 0.289 97 G HA3 -0.048 3.958 3.960 0.078 0.000 0.289 97 G C -2.369 172.610 174.900 0.131 0.000 1.705 97 G CA 0.640 45.781 45.100 0.068 0.000 0.913 97 G HN -0.170 8.153 8.290 0.055 0.000 0.686 98 A N 2.436 125.289 122.820 0.055 0.000 2.515 98 A HA -0.006 4.434 4.320 0.199 0.000 0.263 98 A C -1.552 176.082 177.584 0.083 0.000 1.096 98 A CA 0.911 52.998 52.037 0.085 0.000 0.769 98 A CB -0.154 18.840 19.000 -0.010 0.000 1.040 98 A HN 0.212 8.358 8.150 -0.007 0.000 0.505 99 D N 3.346 123.809 120.400 0.105 0.000 2.861 99 D HA -0.031 4.636 4.640 0.044 0.000 0.216 99 D C 0.025 176.352 176.300 0.045 0.000 1.323 99 D CA -0.081 53.955 54.000 0.060 0.000 0.917 99 D CB 3.180 44.011 40.800 0.053 0.000 1.582 99 D HN -0.445 8.025 8.370 0.166 0.000 0.576 100 K N 6.088 126.506 120.400 0.031 0.000 2.000 100 K HA -0.446 3.887 4.320 0.022 0.000 0.218 100 K C -0.235 176.368 176.600 0.005 0.000 1.053 100 K CA 2.985 59.283 56.287 0.019 0.000 0.946 100 K CB -0.492 32.019 32.500 0.018 0.000 0.723 100 K HN 0.370 8.639 8.250 0.032 0.000 0.446 101 D N -4.194 116.209 120.400 0.005 0.000 2.144 101 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 101 D C 1.594 177.886 176.300 -0.013 0.000 0.978 101 D CA 1.285 55.285 54.000 -0.001 0.000 0.833 101 D CB -0.393 40.410 40.800 0.005 0.000 0.961 101 D HN -0.256 8.120 8.370 0.010 0.000 0.470 102 G N 0.168 108.962 108.800 -0.011 0.000 2.672 102 G HA2 -0.452 3.499 3.960 -0.015 0.000 0.218 102 G HA3 -0.452 3.509 3.960 0.001 0.000 0.218 102 G C 1.067 175.929 174.900 -0.065 0.000 1.238 102 G CA 1.986 47.073 45.100 -0.021 0.000 0.791 102 G HN -0.698 7.733 8.290 0.003 -0.139 0.606 103 L N 1.363 122.514 121.223 -0.120 0.000 1.965 103 L HA -0.274 3.905 4.340 -0.269 0.000 0.226 103 L C -0.730 176.057 176.870 -0.138 0.000 1.083 103 L CA 4.618 59.321 54.840 -0.229 0.000 0.790 103 L CB -2.423 39.400 42.059 -0.393 0.000 0.898 103 L HN -0.644 7.535 8.230 -0.085 0.000 0.439 104 P HA -0.309 4.011 4.420 -0.166 0.000 0.218 104 P C 2.207 179.447 177.300 -0.100 0.000 1.154 104 P CA 3.412 66.452 63.100 -0.100 0.000 0.872 104 P CB -0.680 31.009 31.700 -0.020 0.000 0.790 105 T N 0.668 115.187 114.554 -0.058 0.000 2.622 105 T HA -0.491 3.845 4.350 -0.023 0.000 0.266 105 T C 2.069 176.726 174.700 -0.071 0.000 1.047 105 T CA 4.182 66.255 62.100 -0.045 0.000 1.159 105 T CB -0.314 68.539 68.868 -0.026 0.000 0.863 105 T HN -0.671 7.471 8.240 -0.060 0.061 0.422 106 L N 1.928 123.099 121.223 -0.087 0.000 1.978 106 L HA -0.459 3.811 4.340 -0.118 0.000 0.218 106 L C 1.732 178.537 176.870 -0.108 0.000 1.075 106 L CA 3.465 58.230 54.840 -0.126 0.000 0.767 106 L CB -0.413 41.559 42.059 -0.145 0.000 0.890 106 L HN -0.083 8.098 8.230 -0.081 0.000 0.434 107 V N -1.806 118.087 119.914 -0.035 0.000 2.233 107 V HA -0.630 3.643 4.120 0.254 0.000 0.247 107 V C 1.828 177.750 176.094 -0.287 0.000 1.050 107 V CA 4.310 66.568 62.300 -0.071 0.000 1.010 107 V CB -1.005 30.671 31.823 -0.245 0.000 0.637 107 V HN -0.162 7.997 8.190 -0.052 0.000 0.444 108 A N -0.294 122.287 122.820 -0.399 0.000 1.909 108 A HA -0.533 3.795 4.320 0.014 0.000 0.221 108 A C 1.929 179.515 177.584 0.003 0.000 1.223 108 A CA 3.358 55.348 52.037 -0.078 0.000 0.658 108 A CB -0.854 18.181 19.000 0.058 0.000 0.831 108 A HN -0.111 7.827 8.150 -0.354 0.000 0.462 109 K N -2.646 117.724 120.400 -0.051 0.000 1.991 109 K HA -0.432 3.834 4.320 -0.089 0.000 0.212 109 K C 2.531 178.974 176.600 -0.261 0.000 1.049 109 K CA 3.561 59.776 56.287 -0.121 0.000 0.932 109 K CB -0.324 32.109 32.500 -0.112 0.000 0.717 109 K HN -0.350 7.866 8.250 -0.057 0.000 0.441 110 H N -0.971 118.037 119.070 -0.103 0.000 2.267 110 H HA -0.303 4.211 4.556 -0.070 0.000 0.297 110 H C 2.321 177.662 175.328 0.022 0.000 1.080 110 H CA 3.653 59.664 56.048 -0.061 0.000 1.278 110 H CB 0.143 29.811 29.762 -0.157 0.000 1.365 110 H HN -0.655 7.520 8.280 -0.025 0.091 0.489 111 A N -2.573 120.303 122.820 0.093 0.000 1.908 111 A HA -0.232 4.159 4.320 0.117 0.000 0.218 111 A C 1.965 179.620 177.584 0.119 0.000 1.181 111 A CA 2.443 54.566 52.037 0.144 0.000 0.627 111 A CB -0.534 18.644 19.000 0.296 0.000 0.818 111 A HN 0.355 8.561 8.150 0.092 0.000 0.445 112 T N 0.533 115.149 114.554 0.104 0.000 2.624 112 T HA -0.326 4.057 4.350 0.054 0.000 0.268 112 T C 1.121 175.811 174.700 -0.017 0.000 1.041 112 T CA 2.126 64.249 62.100 0.038 0.000 1.159 112 T CB 0.304 69.189 68.868 0.028 0.000 0.863 112 T HN -0.552 7.742 8.240 0.090 0.000 0.434 113 A N 0.000 122.778 122.820 -0.070 0.000 2.254 113 A HA 0.000 4.279 4.320 -0.068 0.000 0.244 113 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 113 A CB 0.000 18.890 19.000 -0.184 0.000 0.831 113 A HN 0.000 8.085 8.150 -0.109 0.000 0.486