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 1axj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 4.450 4.480 -0.050 0.000 0.227 1 M C 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 L N 1.028 122.172 121.223 -0.133 0.000 2.393 2 L HA 0.630 4.766 4.340 -0.340 0.000 0.260 2 L C -1.769 175.095 176.870 -0.010 0.000 1.002 2 L CA -2.602 52.080 54.840 -0.264 0.000 0.818 2 L CB 0.677 42.319 42.059 -0.695 0.000 1.369 2 L HN 0.115 8.340 8.230 -0.008 0.000 0.412 3 P HA 0.165 4.655 4.420 0.117 0.000 0.274 3 P C 0.629 178.101 177.300 0.287 0.000 1.237 3 P CA -0.651 62.522 63.100 0.121 0.000 0.793 3 P CB 1.253 33.032 31.700 0.132 0.000 0.977 4 G N -0.641 108.319 108.800 0.267 0.000 2.442 4 G HA2 -0.324 3.882 3.960 0.410 0.000 0.219 4 G HA3 -0.324 3.744 3.960 0.179 0.000 0.219 4 G C 1.413 176.525 174.900 0.353 0.000 1.141 4 G CA 2.225 47.513 45.100 0.313 0.000 0.763 4 G HN 0.515 8.913 8.290 0.180 0.000 0.554 5 T N 3.728 118.451 114.554 0.282 0.000 2.737 5 T HA -0.352 4.152 4.350 0.256 0.000 0.269 5 T C 1.429 176.309 174.700 0.301 0.000 1.040 5 T CA 3.534 65.826 62.100 0.320 0.000 1.142 5 T CB -0.578 68.539 68.868 0.416 0.000 0.861 5 T HN 0.028 8.416 8.240 0.247 0.000 0.456 6 F N 2.479 122.334 119.950 -0.158 0.000 2.043 6 F HA -0.462 3.600 4.527 -0.774 0.000 0.297 6 F C 1.028 176.677 175.800 -0.251 0.000 1.121 6 F CA 3.919 61.581 58.000 -0.562 0.000 1.199 6 F CB -0.188 38.290 39.000 -0.870 0.000 0.968 6 F HN -0.573 7.682 8.300 0.137 0.127 0.478 7 F N -2.672 117.313 119.950 0.060 0.000 2.091 7 F HA -0.515 3.946 4.527 -0.111 0.000 0.299 7 F C 2.216 177.979 175.800 -0.062 0.000 1.103 7 F CA 3.861 61.855 58.000 -0.010 0.000 1.228 7 F CB -0.753 38.305 39.000 0.096 0.000 0.984 7 F HN -0.689 7.894 8.300 0.472 0.000 0.477 8 E N -2.104 118.211 120.200 0.191 0.000 2.118 8 E HA -0.307 4.106 4.350 0.105 0.000 0.195 8 E C 2.350 178.981 176.600 0.051 0.000 0.992 8 E CA 2.591 59.060 56.400 0.114 0.000 0.804 8 E CB -0.808 28.968 29.700 0.127 0.000 0.741 8 E HN -0.358 8.168 8.360 0.276 0.000 0.458 9 V N -1.570 118.360 119.914 0.026 0.000 2.358 9 V HA -0.361 3.771 4.120 0.021 0.000 0.246 9 V C 2.027 178.056 176.094 -0.108 0.000 1.047 9 V CA 2.773 65.069 62.300 -0.007 0.000 1.035 9 V CB -0.330 31.554 31.823 0.101 0.000 0.658 9 V HN -0.198 7.921 8.190 0.047 0.099 0.452 10 L N -1.055 120.015 121.223 -0.254 0.000 2.042 10 L HA -0.340 3.869 4.340 -0.218 0.000 0.210 10 L C 1.630 178.457 176.870 -0.072 0.000 1.076 10 L CA 2.668 57.369 54.840 -0.231 0.000 0.749 10 L CB -1.262 40.587 42.059 -0.351 0.000 0.893 10 L HN 0.097 8.099 8.230 -0.380 0.000 0.432 11 K N -4.822 115.567 120.400 -0.019 0.000 2.286 11 K HA -0.266 4.072 4.320 0.031 0.000 0.203 11 K C 0.362 176.974 176.600 0.019 0.000 1.045 11 K CA 1.566 57.866 56.287 0.022 0.000 0.935 11 K CB 0.032 32.559 32.500 0.044 0.000 0.737 11 K HN -0.116 8.123 8.250 -0.018 0.000 0.460 12 N N -1.853 116.852 118.700 0.008 0.000 2.485 12 N HA 0.069 4.824 4.740 0.025 0.000 0.280 12 N C -1.908 173.616 175.510 0.025 0.000 1.205 12 N CA -0.881 52.180 53.050 0.018 0.000 0.959 12 N CB 1.885 40.382 38.487 0.016 0.000 1.206 12 N HN -0.486 7.698 8.380 -0.012 0.189 0.545 13 E N -0.469 119.759 120.200 0.047 0.000 2.360 13 E HA -0.071 4.345 4.350 0.110 0.000 0.269 13 E C -1.005 175.642 176.600 0.079 0.000 1.022 13 E CA 0.533 56.990 56.400 0.095 0.000 0.887 13 E CB 0.960 30.725 29.700 0.110 0.000 0.990 13 E HN 0.049 8.435 8.360 0.042 0.000 0.426 14 G N 1.382 110.231 108.800 0.081 0.000 2.451 14 G HA2 0.042 3.952 3.960 -0.083 0.000 0.292 14 G HA3 0.042 4.168 3.960 -0.099 -0.226 0.292 14 G C -3.081 171.621 174.900 -0.329 0.000 1.427 14 G CA -0.468 44.580 45.100 -0.087 0.000 0.792 14 G HN -0.084 8.306 8.290 0.167 0.000 0.498 15 V N 0.432 120.005 119.914 -0.568 0.000 2.713 15 V HA 0.720 4.407 4.120 -0.975 -0.152 0.307 15 V C -0.620 175.245 176.094 -0.382 0.000 1.052 15 V CA -0.419 61.422 62.300 -0.765 0.000 0.967 15 V CB 2.751 34.019 31.823 -0.924 0.000 1.019 15 V HN 0.108 8.059 8.190 -0.397 0.000 0.459 16 V N 2.305 122.028 119.914 -0.319 0.000 3.074 16 V HA 0.625 4.787 4.120 -0.138 -0.126 0.314 16 V C -1.958 174.043 176.094 -0.155 0.000 1.117 16 V CA -2.653 59.544 62.300 -0.171 0.000 1.014 16 V CB 4.236 35.995 31.823 -0.107 0.000 1.057 16 V HN 0.799 8.643 8.190 -0.404 0.103 0.438 17 A N 1.068 123.832 122.820 -0.093 0.000 2.556 17 A HA 0.875 5.274 4.320 -0.093 -0.136 0.294 17 A C -2.107 175.453 177.584 -0.040 0.000 1.091 17 A CA -1.774 50.215 52.037 -0.080 0.000 0.704 17 A CB 4.322 23.270 19.000 -0.087 0.000 1.300 17 A HN 1.055 9.073 8.150 -0.062 0.095 0.406 18 I N -0.989 119.557 120.570 -0.039 0.000 2.497 18 I HA 0.455 4.782 4.170 0.007 -0.154 0.284 18 I C -1.932 174.175 176.117 -0.016 0.000 1.060 18 I CA -2.299 58.997 61.300 -0.007 0.000 1.071 18 I CB 2.458 40.468 38.000 0.015 0.000 1.216 18 I HN 0.476 8.543 8.210 -0.067 0.103 0.442 19 A N 8.369 131.190 122.820 0.001 0.000 2.343 19 A HA 0.310 4.715 4.320 -0.003 -0.086 0.305 19 A C -0.614 176.994 177.584 0.041 0.000 1.308 19 A CA -1.586 50.457 52.037 0.011 0.000 0.949 19 A CB 0.972 19.980 19.000 0.013 0.000 1.148 19 A HN 1.131 9.169 8.150 0.010 0.118 0.545 20 T N 8.447 123.040 114.554 0.066 0.000 2.747 20 T HA 0.119 4.517 4.350 0.080 0.000 0.301 20 T C -0.734 174.014 174.700 0.079 0.000 0.952 20 T CA -0.263 61.889 62.100 0.087 0.000 0.983 20 T CB -0.007 68.937 68.868 0.126 0.000 0.930 20 T HN 0.398 8.584 8.240 0.065 0.093 0.494 21 Q N 8.721 128.555 119.800 0.056 0.000 2.332 21 Q HA -0.035 4.334 4.340 0.048 0.000 0.263 21 Q C -1.267 174.755 176.000 0.036 0.000 0.979 21 Q CA -0.205 55.624 55.803 0.044 0.000 0.885 21 Q CB 1.165 29.921 28.738 0.031 0.000 1.218 21 Q HN 0.243 8.543 8.270 0.051 0.000 0.405 22 G N 3.326 112.144 108.800 0.029 0.000 2.465 22 G HA2 0.130 4.245 3.960 0.006 0.000 0.178 22 G HA3 0.130 4.283 3.960 0.011 -0.186 0.178 22 G C -1.540 173.364 174.900 0.006 0.000 1.591 22 G CA 0.663 45.770 45.100 0.012 0.000 0.689 22 G HN 0.130 8.439 8.290 0.031 0.000 0.708 23 E N 0.190 120.393 120.200 0.005 0.000 2.932 23 E HA -0.030 4.321 4.350 0.002 0.000 0.275 23 E C -1.232 175.369 176.600 0.001 0.000 1.151 23 E CA 0.655 57.056 56.400 0.001 0.000 1.978 23 E CB 0.290 29.987 29.700 -0.006 0.000 2.499 23 E HN 0.075 8.440 8.360 0.008 0.000 1.028 24 D N 2.042 122.440 120.400 -0.003 0.000 2.994 24 D HA 0.012 4.649 4.640 -0.004 0.000 0.240 24 D C -0.195 176.103 176.300 -0.003 0.000 1.195 24 D CA -0.829 53.167 54.000 -0.007 0.000 0.957 24 D CB -1.505 39.286 40.800 -0.015 0.000 1.105 24 D HN 0.098 8.464 8.370 -0.007 0.000 0.477 25 G N 0.103 108.909 108.800 0.010 0.000 2.767 25 G HA2 -0.340 3.634 3.960 0.024 0.000 0.686 25 G HA3 -0.340 3.633 3.960 0.022 0.000 0.686 25 G C -2.666 172.262 174.900 0.047 0.000 1.213 25 G CA -0.980 44.135 45.100 0.024 0.000 0.803 25 G HN -0.236 7.942 8.290 0.009 0.117 0.603 26 P HA 0.055 4.700 4.420 0.084 -0.174 0.272 26 P C -1.742 175.650 177.300 0.152 0.000 1.223 26 P CA -0.735 62.416 63.100 0.085 0.000 0.784 26 P CB 0.794 32.531 31.700 0.060 0.000 0.923 27 H N 2.634 121.721 119.070 0.029 0.000 2.792 27 H HA 0.247 4.819 4.556 0.027 0.000 0.298 27 H C -1.517 173.831 175.328 0.033 0.000 1.042 27 H CA -1.782 54.286 56.048 0.033 0.000 1.300 27 H CB 0.958 30.746 29.762 0.043 0.000 1.431 27 H HN 0.298 8.574 8.280 0.177 0.109 0.496 28 L N 8.800 129.945 121.223 -0.130 0.000 2.375 28 L HA 0.224 4.610 4.340 -0.103 -0.109 0.276 28 L C -0.979 175.715 176.870 -0.293 0.000 1.162 28 L CA -0.825 53.926 54.840 -0.147 0.000 0.991 28 L CB 0.148 42.174 42.059 -0.056 0.000 1.315 28 L HN 0.533 8.753 8.230 -0.016 0.000 0.431 29 V N 3.405 123.119 119.914 -0.332 0.000 3.336 29 V HA 0.298 4.191 4.120 -0.379 0.000 0.304 29 V C -1.649 174.356 176.094 -0.148 0.000 1.073 29 V CA -2.572 59.551 62.300 -0.296 0.000 1.074 29 V CB 1.961 33.657 31.823 -0.212 0.000 1.161 29 V HN 0.611 8.658 8.190 -0.238 0.000 0.460 30 N N -1.083 117.554 118.700 -0.105 0.000 2.457 30 N HA 0.756 5.577 4.740 -0.123 -0.155 0.290 30 N C -0.746 174.732 175.510 -0.054 0.000 1.232 30 N CA -0.504 52.483 53.050 -0.105 0.000 0.852 30 N CB 3.198 41.607 38.487 -0.130 0.000 1.313 30 N HN -0.019 8.309 8.380 -0.087 0.000 0.522 31 T N -0.374 114.118 114.554 -0.102 0.000 2.700 31 T HA 0.244 4.698 4.350 0.173 0.000 0.307 31 T C -2.714 171.859 174.700 -0.211 0.000 1.580 31 T CA -0.986 61.123 62.100 0.016 0.000 0.992 31 T CB 2.294 71.227 68.868 0.110 0.000 1.577 31 T HN 0.531 8.641 8.240 -0.216 0.000 0.496 32 W N 0.799 122.022 121.300 -0.128 0.000 2.736 32 W HA 0.452 5.153 4.660 -0.212 -0.169 0.335 32 W C 0.889 177.269 176.519 -0.231 0.000 1.059 32 W CA -0.912 56.243 57.345 -0.315 0.000 1.226 32 W CB 3.066 32.084 29.460 -0.737 0.000 1.416 32 W HN 0.143 8.478 8.180 0.259 0.000 0.505 33 N N 3.497 122.220 118.700 0.038 0.000 2.205 33 N HA -0.335 4.416 4.740 0.019 0.000 0.186 33 N C 1.831 177.389 175.510 0.079 0.000 1.015 33 N CA 2.944 56.013 53.050 0.032 0.000 0.862 33 N CB -0.488 37.999 38.487 -0.000 0.000 0.986 33 N HN 0.721 9.116 8.380 0.025 0.000 0.429 34 S N -0.356 115.372 115.700 0.047 0.000 2.537 34 S HA -0.211 4.332 4.470 0.122 0.000 0.240 34 S C 0.335 175.126 174.600 0.317 0.000 0.981 34 S CA 2.342 60.589 58.200 0.079 0.000 0.948 34 S CB -0.730 62.431 63.200 -0.064 0.000 0.759 34 S HN 0.282 8.595 8.310 0.042 0.023 0.531 35 Y N -3.167 117.264 120.300 0.219 0.000 2.426 35 Y HA 0.151 4.808 4.550 0.179 0.000 0.249 35 Y C -0.240 175.801 175.900 0.235 0.000 1.103 35 Y CA -1.768 56.414 58.100 0.138 0.000 1.256 35 Y CB 0.893 39.354 38.460 0.001 0.000 1.208 35 Y HN -0.227 7.979 8.280 0.187 0.187 0.519 36 L N -1.540 119.877 121.223 0.323 0.000 2.416 36 L HA 0.200 4.784 4.340 0.231 -0.105 0.262 36 L C -0.772 176.218 176.870 0.200 0.000 1.093 36 L CA -0.916 54.059 54.840 0.224 0.000 0.801 36 L CB 1.862 43.995 42.059 0.124 0.000 1.191 36 L HN -0.447 7.814 8.230 0.260 0.124 0.459 37 K N -1.078 119.412 120.400 0.149 0.000 2.464 37 K HA 0.322 4.707 4.320 0.107 0.000 0.253 37 K C -2.144 174.518 176.600 0.104 0.000 0.933 37 K CA -0.941 55.413 56.287 0.112 0.000 0.801 37 K CB 2.512 35.062 32.500 0.083 0.000 1.271 37 K HN 0.375 8.708 8.250 0.138 0.000 0.430 38 V N 2.960 122.941 119.914 0.113 0.000 2.713 38 V HA 0.266 4.469 4.120 0.138 0.000 0.307 38 V C -0.858 175.314 176.094 0.130 0.000 1.052 38 V CA -1.018 61.370 62.300 0.147 0.000 0.967 38 V CB 1.416 33.369 31.823 0.216 0.000 1.019 38 V HN 0.368 8.623 8.190 0.108 0.000 0.459 39 L N 2.629 123.929 121.223 0.128 0.000 2.235 39 L HA 0.448 4.840 4.340 0.087 0.000 0.260 39 L C -1.183 175.758 176.870 0.119 0.000 1.025 39 L CA -1.845 53.055 54.840 0.100 0.000 0.836 39 L CB 3.785 45.887 42.059 0.071 0.000 1.395 39 L HN 0.597 8.913 8.230 0.143 0.000 0.443 40 D N -0.877 119.571 120.400 0.081 0.000 2.384 40 D HA -0.078 4.614 4.640 0.087 0.000 0.244 40 D C 1.046 177.386 176.300 0.067 0.000 1.251 40 D CA 0.723 54.765 54.000 0.070 0.000 0.961 40 D CB 0.743 41.566 40.800 0.038 0.000 1.116 40 D HN -0.047 8.359 8.370 0.061 0.000 0.484 41 G N 0.441 109.273 108.800 0.053 0.000 2.296 41 G HA2 -0.383 3.596 3.960 0.031 0.000 0.282 41 G HA3 -0.383 3.594 3.960 0.028 0.000 0.282 41 G C -0.704 174.222 174.900 0.042 0.000 1.014 41 G CA 0.985 46.109 45.100 0.039 0.000 0.812 41 G HN 0.312 8.629 8.290 0.045 0.000 0.508 42 N N -6.754 111.998 118.700 0.087 0.000 2.681 42 N HA -0.632 4.212 4.740 0.174 0.000 0.250 42 N C -1.007 174.510 175.510 0.011 0.000 1.133 42 N CA 1.067 54.157 53.050 0.066 0.000 0.732 42 N CB -1.413 37.062 38.487 -0.019 0.000 1.107 42 N HN 0.182 8.580 8.380 0.126 0.058 0.559 43 R N -0.683 119.843 120.500 0.042 0.000 2.491 43 R HA 0.176 4.641 4.340 0.014 -0.116 0.283 43 R C -1.564 174.773 176.300 0.061 0.000 1.072 43 R CA 1.032 57.154 56.100 0.036 0.000 1.048 43 R CB 1.092 31.417 30.300 0.041 0.000 0.983 43 R HN -0.572 7.590 8.270 0.061 0.145 0.450 44 I N 2.929 123.533 120.570 0.058 0.000 3.067 44 I HA 0.794 5.139 4.170 0.100 -0.115 0.312 44 I C -1.458 174.702 176.117 0.072 0.000 1.073 44 I CA -3.137 58.214 61.300 0.084 0.000 1.016 44 I CB 3.606 41.671 38.000 0.109 0.000 1.227 44 I HN 0.805 9.040 8.210 0.041 0.000 0.456 45 V N -0.203 119.759 119.914 0.080 0.000 3.012 45 V HA 0.592 4.918 4.120 0.053 -0.175 0.307 45 V C -1.510 174.635 176.094 0.085 0.000 1.166 45 V CA -1.833 60.509 62.300 0.070 0.000 0.974 45 V CB 3.778 35.645 31.823 0.073 0.000 1.040 45 V HN 0.622 8.867 8.190 0.092 0.000 0.428 46 V N 3.711 123.661 119.914 0.059 0.000 2.540 46 V HA 0.435 4.623 4.120 0.114 0.000 0.302 46 V C -2.552 173.565 176.094 0.037 0.000 1.035 46 V CA -3.428 58.913 62.300 0.068 0.000 0.873 46 V CB 2.552 34.401 31.823 0.043 0.000 0.992 46 V HN 0.872 8.965 8.190 0.023 0.110 0.428 47 P HA 0.198 4.753 4.420 0.012 -0.128 0.279 47 P C -1.400 175.944 177.300 0.073 0.000 1.318 47 P CA -0.913 62.189 63.100 0.003 0.000 0.819 47 P CB -0.323 31.217 31.700 -0.266 0.000 0.927 48 V N 5.454 125.352 119.914 -0.028 0.000 2.389 48 V HA 0.014 4.155 4.120 0.035 0.000 0.264 48 V C -0.851 175.300 176.094 0.094 0.000 1.049 48 V CA -1.538 60.742 62.300 -0.034 0.000 0.932 48 V CB 1.081 32.715 31.823 -0.315 0.000 1.011 48 V HN 0.135 8.267 8.190 -0.096 0.000 0.475 49 G N 7.319 116.238 108.800 0.198 0.000 2.781 49 G HA2 0.265 4.476 3.960 0.234 0.000 0.208 49 G HA3 0.265 4.561 3.960 0.438 -0.073 0.208 49 G C -0.887 174.046 174.900 0.054 0.000 1.099 49 G CA -0.105 45.139 45.100 0.240 0.000 0.776 49 G HN 0.110 8.502 8.290 0.170 0.000 0.532 50 G N -0.494 108.251 108.800 -0.091 0.000 5.569 50 G HA2 0.103 3.685 3.960 -0.631 0.000 0.192 50 G HA3 0.103 4.028 3.960 -0.059 0.000 0.192 50 G C -1.168 173.472 174.900 -0.433 0.000 0.708 50 G CA -0.378 44.530 45.100 -0.320 0.000 0.628 50 G HN -0.308 7.950 8.290 -0.053 0.000 0.345 51 M N 0.926 120.343 119.600 -0.305 0.000 3.145 51 M HA 0.276 4.773 4.480 0.030 0.000 0.254 51 M C -0.455 175.836 176.300 -0.016 0.000 1.264 51 M CA -1.348 53.921 55.300 -0.051 0.000 1.293 51 M CB -1.487 31.164 32.600 0.085 0.000 1.170 51 M HN -0.293 7.855 8.290 -0.237 0.000 0.572 52 H N 3.313 122.485 119.070 0.169 0.000 2.261 52 H HA -0.305 4.325 4.556 0.124 0.000 0.301 52 H C 1.690 177.065 175.328 0.078 0.000 1.067 52 H CA 4.523 60.639 56.048 0.115 0.000 1.297 52 H CB -0.258 29.547 29.762 0.071 0.000 1.377 52 H HN 0.194 8.425 8.280 -0.083 0.000 0.492 53 K N 0.481 120.999 120.400 0.196 0.000 2.074 53 K HA -0.412 3.933 4.320 0.042 0.000 0.209 53 K C 1.765 178.431 176.600 0.110 0.000 1.048 53 K CA 3.833 60.168 56.287 0.079 0.000 0.926 53 K CB -0.513 31.940 32.500 -0.077 0.000 0.713 53 K HN 0.500 8.901 8.250 0.251 0.000 0.444 54 T N -0.380 114.296 114.554 0.204 0.000 2.788 54 T HA -0.339 4.115 4.350 0.174 0.000 0.268 54 T C 1.567 176.322 174.700 0.093 0.000 1.044 54 T CA 5.482 67.703 62.100 0.202 0.000 1.139 54 T CB -0.718 68.309 68.868 0.265 0.000 0.867 54 T HN 0.075 8.471 8.240 0.270 0.006 0.454 55 E N 1.759 121.980 120.200 0.036 0.000 2.038 55 E HA -0.399 3.165 4.350 -1.310 0.000 0.195 55 E C 1.793 178.172 176.600 -0.368 0.000 1.000 55 E CA 3.295 59.435 56.400 -0.433 0.000 0.803 55 E CB -0.155 29.453 29.700 -0.154 0.000 0.750 55 E HN -0.283 7.974 8.360 0.149 0.192 0.448 56 A N -1.657 121.079 122.820 -0.140 0.000 1.933 56 A HA -0.307 3.937 4.320 -0.126 0.000 0.218 56 A C 2.484 180.012 177.584 -0.094 0.000 1.175 56 A CA 3.294 55.269 52.037 -0.103 0.000 0.628 56 A CB -0.721 18.255 19.000 -0.041 0.000 0.814 56 A HN -0.022 8.097 8.150 -0.052 0.000 0.444 57 N N -1.299 117.368 118.700 -0.055 0.000 2.142 57 N HA -0.247 4.483 4.740 -0.016 0.000 0.186 57 N C 2.209 177.695 175.510 -0.040 0.000 1.023 57 N CA 2.897 55.936 53.050 -0.018 0.000 0.852 57 N CB -0.323 38.189 38.487 0.042 0.000 0.998 57 N HN 0.047 8.226 8.380 -0.030 0.183 0.424 58 V N 1.054 120.916 119.914 -0.086 0.000 2.307 58 V HA -0.185 4.158 4.120 -0.007 -0.228 0.245 58 V C 1.727 177.744 176.094 -0.128 0.000 1.045 58 V CA 3.894 66.142 62.300 -0.087 0.000 1.024 58 V CB -0.052 31.730 31.823 -0.068 0.000 0.651 58 V HN 0.245 8.259 8.190 -0.120 0.104 0.449 59 A N -1.817 120.873 122.820 -0.217 0.000 1.986 59 A HA -0.243 3.991 4.320 -0.143 0.000 0.220 59 A C 1.545 179.079 177.584 -0.084 0.000 1.171 59 A CA 2.480 54.423 52.037 -0.157 0.000 0.640 59 A CB -0.304 18.589 19.000 -0.178 0.000 0.811 59 A HN -0.182 7.782 8.150 -0.312 0.000 0.451 60 R N -4.141 116.319 120.500 -0.066 0.000 2.075 60 R HA -0.013 4.306 4.340 -0.035 0.000 0.220 60 R C 0.050 176.337 176.300 -0.023 0.000 1.118 60 R CA 1.156 57.234 56.100 -0.038 0.000 0.986 60 R CB 1.383 31.666 30.300 -0.029 0.000 0.884 60 R HN -0.373 7.740 8.270 -0.078 0.110 0.439 61 D N -1.964 118.426 120.400 -0.017 0.000 2.964 61 D HA 0.228 4.866 4.640 -0.002 0.000 0.234 61 D C -0.756 175.549 176.300 0.009 0.000 1.223 61 D CA -1.142 52.857 54.000 -0.002 0.000 0.889 61 D CB 2.572 43.375 40.800 0.005 0.000 1.609 61 D HN -0.073 8.173 8.370 -0.023 0.110 0.523 62 E N 4.244 124.453 120.200 0.015 0.000 2.347 62 E HA -0.241 4.133 4.350 0.040 0.000 0.196 62 E C 0.356 176.977 176.600 0.035 0.000 1.008 62 E CA 1.319 57.737 56.400 0.030 0.000 0.852 62 E CB -0.383 29.333 29.700 0.026 0.000 0.783 62 E HN 0.397 8.763 8.360 0.011 0.000 0.505 63 R N 0.674 121.191 120.500 0.027 0.000 2.473 63 R HA -0.133 4.220 4.340 0.023 0.000 0.315 63 R C -1.166 175.156 176.300 0.036 0.000 0.972 63 R CA 0.672 56.788 56.100 0.027 0.000 1.047 63 R CB -1.075 29.238 30.300 0.021 0.000 0.932 63 R HN -0.474 8.056 8.270 0.021 -0.248 0.411 64 V N -0.643 119.292 119.914 0.035 0.000 2.925 64 V HA 1.064 5.380 4.120 0.041 -0.171 0.311 64 V C -2.733 173.377 176.094 0.027 0.000 1.104 64 V CA -3.031 59.293 62.300 0.039 0.000 0.954 64 V CB 4.001 35.857 31.823 0.055 0.000 1.022 64 V HN 0.537 8.744 8.190 0.029 0.000 0.427 65 L N 3.817 125.056 121.223 0.026 0.000 2.334 65 L HA 0.799 5.282 4.340 0.018 -0.132 0.273 65 L C -2.126 174.758 176.870 0.023 0.000 1.013 65 L CA -2.273 52.579 54.840 0.021 0.000 0.816 65 L CB 3.536 45.607 42.059 0.019 0.000 1.278 65 L HN 0.390 8.638 8.230 0.030 0.000 0.431 66 M N 5.475 125.091 119.600 0.028 0.000 2.267 66 M HA 0.669 5.333 4.480 0.023 -0.171 0.289 66 M C -2.273 174.056 176.300 0.048 0.000 1.043 66 M CA -1.154 54.167 55.300 0.035 0.000 0.928 66 M CB 4.190 36.819 32.600 0.048 0.000 1.613 66 M HN 0.963 9.164 8.290 0.029 0.107 0.450 67 T N 5.603 120.175 114.554 0.030 0.000 2.771 67 T HA 0.873 5.464 4.350 0.080 -0.192 0.281 67 T C -0.927 173.791 174.700 0.030 0.000 0.982 67 T CA -2.049 60.075 62.100 0.041 0.000 0.978 67 T CB 1.700 70.570 68.868 0.005 0.000 0.930 67 T HN 0.811 8.938 8.240 0.007 0.117 0.447 68 L N 0.898 122.167 121.223 0.076 0.000 2.303 68 L HA 0.654 4.967 4.340 -0.045 0.000 0.266 68 L C -1.748 175.139 176.870 0.029 0.000 1.011 68 L CA -2.578 52.272 54.840 0.017 0.000 0.818 68 L CB 2.590 44.626 42.059 -0.039 0.000 1.326 68 L HN 0.463 8.785 8.230 0.153 0.000 0.435 69 G N -2.498 106.278 108.800 -0.040 0.000 2.548 69 G HA2 0.386 4.431 3.960 0.009 0.000 0.301 69 G HA3 0.386 4.298 3.960 -0.067 0.008 0.301 69 G C -2.460 172.400 174.900 -0.067 0.000 1.349 69 G CA 0.608 45.683 45.100 -0.041 0.000 0.792 69 G HN -0.565 7.672 8.290 -0.089 0.000 0.481 70 S N -2.541 113.126 115.700 -0.056 0.000 2.607 70 S HA 0.573 5.138 4.470 -0.046 -0.124 0.273 70 S C -0.749 173.829 174.600 -0.036 0.000 1.148 70 S CA -2.032 56.144 58.200 -0.040 0.000 0.833 70 S CB 2.364 65.554 63.200 -0.016 0.000 1.130 70 S HN 0.186 8.462 8.310 -0.058 0.000 0.470 71 R N 1.914 122.408 120.500 -0.011 0.000 2.312 71 R HA 0.191 4.627 4.340 -0.015 -0.106 0.205 71 R C 1.112 177.415 176.300 0.005 0.000 0.904 71 R CA 0.410 56.510 56.100 -0.000 0.000 1.052 71 R CB 0.622 30.939 30.300 0.028 0.000 1.014 71 R HN 0.206 8.480 8.270 0.006 0.000 0.503 72 K N -1.521 118.883 120.400 0.007 0.000 2.393 72 K HA -0.081 4.244 4.320 0.010 0.000 0.193 72 K C -1.165 175.436 176.600 0.002 0.000 1.026 72 K CA 0.703 56.995 56.287 0.009 0.000 1.064 72 K CB 0.511 33.021 32.500 0.016 0.000 0.833 72 K HN -0.391 7.804 8.250 0.005 0.059 0.521 73 V N -0.821 119.089 119.914 -0.007 0.000 2.638 73 V HA 0.073 4.189 4.120 -0.006 0.000 0.306 73 V C -1.636 174.441 176.094 -0.028 0.000 1.052 73 V CA -2.299 59.993 62.300 -0.012 0.000 0.885 73 V CB 2.819 34.638 31.823 -0.006 0.000 0.999 73 V HN -0.685 7.458 8.190 -0.013 0.039 0.424 74 A N 5.635 128.438 122.820 -0.028 0.000 2.409 74 A HA -0.033 4.232 4.320 -0.034 0.035 0.262 74 A C -1.261 176.292 177.584 -0.053 0.000 1.113 74 A CA 0.161 52.177 52.037 -0.035 0.000 0.790 74 A CB 0.649 19.634 19.000 -0.025 0.000 1.046 74 A HN 0.350 8.488 8.150 -0.020 0.000 0.496 75 G N 2.802 111.565 108.800 -0.062 0.000 3.234 75 G HA2 0.402 4.310 3.960 -0.088 0.000 0.159 75 G HA3 0.402 4.402 3.960 -0.097 -0.098 0.159 75 G C -0.738 174.126 174.900 -0.061 0.000 1.175 75 G CA -0.629 44.423 45.100 -0.079 0.000 0.900 75 G HN -0.429 7.902 8.290 -0.054 -0.072 0.621 76 R N -1.015 119.447 120.500 -0.063 0.000 2.052 76 R HA -0.009 4.306 4.340 -0.042 0.000 0.224 76 R C 0.664 176.939 176.300 -0.041 0.000 1.149 76 R CA 1.363 57.434 56.100 -0.049 0.000 0.962 76 R CB 0.451 30.721 30.300 -0.050 0.000 0.856 76 R HN 0.228 8.341 8.270 -0.078 0.111 0.433 77 N N 0.288 118.961 118.700 -0.046 0.000 2.402 77 N HA -0.086 4.634 4.740 -0.032 0.000 0.259 77 N C 0.180 175.668 175.510 -0.037 0.000 1.167 77 N CA 0.030 53.057 53.050 -0.039 0.000 0.949 77 N CB -0.650 37.813 38.487 -0.041 0.000 1.212 77 N HN -0.157 8.190 8.380 -0.055 0.000 0.493 78 G N 2.933 111.716 108.800 -0.029 0.000 2.668 78 G HA2 -0.318 3.630 3.960 -0.020 0.000 0.266 78 G HA3 -0.318 3.629 3.960 -0.022 0.000 0.266 78 G C -1.613 173.271 174.900 -0.027 0.000 1.328 78 G CA -0.555 44.531 45.100 -0.024 0.000 0.911 78 G HN -0.385 7.889 8.290 -0.027 0.000 0.567 79 P HA -0.053 4.352 4.420 -0.024 0.000 0.226 79 P C -1.943 175.341 177.300 -0.026 0.000 1.783 79 P CA -0.395 62.693 63.100 -0.021 0.000 0.980 79 P CB -1.577 30.116 31.700 -0.012 0.000 1.967 80 G N -0.429 108.348 108.800 -0.039 0.000 2.711 80 G HA2 0.213 4.375 3.960 -0.043 0.000 0.288 80 G HA3 0.213 4.143 3.960 -0.050 0.000 0.288 80 G C -2.128 172.730 174.900 -0.070 0.000 1.451 80 G CA 0.162 45.232 45.100 -0.049 0.000 1.186 80 G HN -0.173 8.015 8.290 -0.042 0.077 0.560 81 T N 3.353 117.857 114.554 -0.085 0.000 2.940 81 T HA 0.773 5.062 4.350 -0.136 -0.021 0.288 81 T C -1.577 173.033 174.700 -0.150 0.000 1.045 81 T CA -2.810 59.208 62.100 -0.136 0.000 1.018 81 T CB 2.567 71.339 68.868 -0.160 0.000 1.151 81 T HN -0.029 8.170 8.240 -0.068 0.000 0.529 82 G N 0.071 108.718 108.800 -0.256 0.000 2.340 82 G HA2 0.521 4.446 3.960 -0.020 0.000 0.299 82 G HA3 0.521 4.569 3.960 -0.054 -0.121 0.299 82 G C -3.008 171.698 174.900 -0.323 0.000 1.291 82 G CA 0.880 45.881 45.100 -0.165 0.000 0.841 82 G HN 0.347 8.363 8.290 -0.325 0.079 0.500 83 F N -3.875 116.081 119.950 0.010 0.000 2.645 83 F HA 0.569 5.274 4.527 0.025 -0.163 0.310 83 F C -2.081 173.738 175.800 0.031 0.000 1.102 83 F CA -1.000 57.023 58.000 0.038 0.000 0.952 83 F CB 5.018 44.077 39.000 0.099 0.000 1.326 83 F HN 0.392 8.875 8.300 0.304 0.000 0.456 84 L N 0.881 122.237 121.223 0.222 0.000 2.295 84 L HA 0.562 5.065 4.340 0.101 -0.102 0.285 84 L C -2.095 174.841 176.870 0.110 0.000 1.035 84 L CA -0.770 54.143 54.840 0.122 0.000 0.806 84 L CB 2.473 44.575 42.059 0.072 0.000 1.214 84 L HN 0.621 8.999 8.230 0.247 0.000 0.426 85 I N 3.215 123.826 120.570 0.067 0.000 3.042 85 I HA 0.730 5.038 4.170 -0.007 -0.143 0.310 85 I C -1.238 174.881 176.117 0.002 0.000 1.117 85 I CA -2.914 58.393 61.300 0.013 0.000 1.003 85 I CB 4.097 42.095 38.000 -0.004 0.000 1.228 85 I HN 0.998 9.150 8.210 0.065 0.097 0.443 86 R N -0.738 119.749 120.500 -0.022 0.000 2.795 86 R HA 0.813 5.297 4.340 0.000 -0.144 0.275 86 R C -1.174 175.110 176.300 -0.026 0.000 0.981 86 R CA -1.619 54.473 56.100 -0.013 0.000 0.917 86 R CB 4.344 34.640 30.300 -0.008 0.000 1.202 86 R HN 0.796 9.037 8.270 -0.048 0.000 0.469 87 G N -1.045 107.749 108.800 -0.010 0.000 2.495 87 G HA2 0.437 4.397 3.960 -0.017 0.000 0.294 87 G HA3 0.437 4.445 3.960 -0.014 -0.056 0.294 87 G C -3.027 171.879 174.900 0.010 0.000 1.397 87 G CA 0.580 45.674 45.100 -0.009 0.000 0.790 87 G HN 0.658 8.950 8.290 0.003 0.000 0.486 88 S N 0.454 116.162 115.700 0.014 0.000 2.442 88 S HA 0.356 5.133 4.470 0.029 -0.289 0.297 88 S C -0.943 173.683 174.600 0.044 0.000 1.131 88 S CA -0.180 58.036 58.200 0.027 0.000 1.092 88 S CB 1.610 64.823 63.200 0.021 0.000 0.998 88 S HN 0.125 8.439 8.310 0.007 0.000 0.478 89 A N 5.100 127.959 122.820 0.065 0.000 2.264 89 A HA 0.871 5.431 4.320 0.089 -0.187 0.304 89 A C -1.809 175.846 177.584 0.118 0.000 1.100 89 A CA -1.924 50.174 52.037 0.102 0.000 0.839 89 A CB 1.860 20.947 19.000 0.144 0.000 1.121 89 A HN 0.934 9.002 8.150 0.062 0.119 0.496 90 A N -0.583 122.334 122.820 0.161 0.000 2.500 90 A HA 0.396 4.820 4.320 0.174 0.000 0.291 90 A C -2.559 175.185 177.584 0.266 0.000 1.048 90 A CA 0.122 52.266 52.037 0.178 0.000 0.791 90 A CB 2.423 21.483 19.000 0.100 0.000 1.309 90 A HN 0.593 8.836 8.150 0.154 0.000 0.397 91 F N 2.336 122.293 119.950 0.011 0.000 2.484 91 F HA 0.392 5.094 4.527 0.025 -0.160 0.360 91 F C 0.659 176.446 175.800 -0.023 0.000 1.101 91 F CA -0.755 57.249 58.000 0.006 0.000 1.251 91 F CB 0.512 39.512 39.000 0.000 0.000 1.132 91 F HN 0.100 8.652 8.300 0.420 0.000 0.570 92 R N 1.721 122.255 120.500 0.058 0.000 2.673 92 R HA 0.326 4.643 4.340 -0.039 0.000 0.281 92 R C -0.916 175.229 176.300 -0.258 0.000 0.991 92 R CA -1.239 54.833 56.100 -0.048 0.000 0.896 92 R CB 3.928 34.223 30.300 -0.008 0.000 1.201 92 R HN 0.628 8.787 8.270 -0.009 0.106 0.457 93 T N -0.739 113.518 114.554 -0.495 0.000 3.355 93 T HA 0.222 3.019 4.350 -2.589 0.000 0.276 93 T C -1.578 172.553 174.700 -0.947 0.000 1.003 93 T CA -0.816 60.496 62.100 -1.314 0.000 0.943 93 T CB -0.348 68.020 68.868 -0.834 0.000 1.158 93 T HN 0.130 8.182 8.240 -0.313 0.000 0.513 94 D N -0.318 119.854 120.400 -0.380 0.000 2.623 94 D HA 0.062 4.716 4.640 0.024 0.000 0.241 94 D C -1.185 175.159 176.300 0.074 0.000 1.241 94 D CA -0.337 53.632 54.000 -0.053 0.000 0.788 94 D CB 1.811 42.568 40.800 -0.071 0.000 1.413 94 D HN -0.932 7.203 8.370 -0.274 0.071 0.429 95 G N -0.059 108.796 108.800 0.091 0.000 2.757 95 G HA2 -0.246 3.747 3.960 0.054 0.000 0.638 95 G HA3 -0.246 3.888 3.960 0.063 -0.136 0.638 95 G C -1.848 173.105 174.900 0.088 0.000 1.344 95 G CA -0.266 44.879 45.100 0.076 0.000 0.855 95 G HN -0.027 8.309 8.290 0.076 0.000 0.537 96 P HA -0.162 4.531 4.420 0.023 -0.259 0.225 96 P C 1.000 178.325 177.300 0.040 0.000 1.148 96 P CA 2.006 65.127 63.100 0.036 0.000 0.779 96 P CB 0.113 31.828 31.700 0.025 0.000 0.780 97 E N -0.031 120.211 120.200 0.070 0.000 2.006 97 E HA -0.300 4.085 4.350 0.059 0.000 0.192 97 E C 2.007 178.671 176.600 0.107 0.000 0.993 97 E CA 3.602 60.051 56.400 0.083 0.000 0.808 97 E CB -0.922 28.834 29.700 0.093 0.000 0.764 97 E HN 0.179 8.534 8.360 0.077 0.050 0.449 98 F N 0.469 120.400 119.950 -0.031 0.000 2.216 98 F HA -0.335 4.162 4.527 -0.049 0.000 0.300 98 F C 1.734 177.494 175.800 -0.067 0.000 1.085 98 F CA 2.882 60.855 58.000 -0.044 0.000 1.326 98 F CB 0.017 38.999 39.000 -0.030 0.000 1.027 98 F HN -0.681 7.780 8.300 0.268 0.000 0.497 99 E N -1.074 119.115 120.200 -0.020 0.000 2.006 99 E HA -0.436 3.816 4.350 -0.163 0.000 0.192 99 E C 2.114 178.602 176.600 -0.188 0.000 0.993 99 E CA 2.997 59.329 56.400 -0.114 0.000 0.808 99 E CB -0.243 29.433 29.700 -0.040 0.000 0.764 99 E HN 0.185 8.597 8.360 0.091 0.003 0.449 100 A N -2.260 120.482 122.820 -0.131 0.000 2.125 100 A HA -0.161 4.049 4.320 -0.184 0.000 0.219 100 A C 1.969 179.385 177.584 -0.281 0.000 1.156 100 A CA 2.568 54.507 52.037 -0.164 0.000 0.671 100 A CB -0.292 18.660 19.000 -0.081 0.000 0.794 100 A HN -0.314 7.684 8.150 -0.067 0.112 0.459 101 I N -5.864 114.533 120.570 -0.288 0.000 3.427 101 I HA -0.101 3.673 4.170 -0.661 0.000 0.288 101 I C 1.017 176.749 176.117 -0.641 0.000 1.249 101 I CA 1.203 62.258 61.300 -0.409 0.000 1.421 101 I CB -0.455 37.530 38.000 -0.024 0.000 1.086 101 I HN -0.201 7.865 8.210 -0.200 0.024 0.448 102 A N 2.214 124.681 122.820 -0.588 0.000 2.042 102 A HA -0.360 3.567 4.320 -0.655 0.000 0.222 102 A C 1.136 178.414 177.584 -0.510 0.000 1.167 102 A CA 2.998 54.691 52.037 -0.574 0.000 0.649 102 A CB -0.826 17.893 19.000 -0.468 0.000 0.809 102 A HN -0.056 7.675 8.150 -0.504 0.117 0.457 103 R N -3.220 116.919 120.500 -0.602 0.000 2.211 103 R HA -0.278 3.838 4.340 -0.372 0.000 0.240 103 R C 0.935 176.887 176.300 -0.581 0.000 1.144 103 R CA 2.084 57.840 56.100 -0.573 0.000 0.992 103 R CB -0.258 29.669 30.300 -0.622 0.000 0.869 103 R HN -0.096 7.756 8.270 -0.626 0.042 0.462 104 F N 0.057 119.756 119.950 -0.417 0.000 2.352 104 F HA 0.010 4.253 4.527 -0.473 0.000 0.304 104 F C -0.348 175.152 175.800 -0.500 0.000 1.215 104 F CA -1.146 56.485 58.000 -0.616 0.000 1.121 104 F CB 0.595 38.886 39.000 -1.181 0.000 1.329 104 F HN -0.423 7.147 8.300 -0.947 0.162 0.528 105 K N -0.936 119.287 120.400 -0.294 0.000 2.644 105 K HA 0.194 4.444 4.320 -0.118 0.000 0.198 105 K C -1.342 175.280 176.600 0.036 0.000 1.113 105 K CA -0.060 56.168 56.287 -0.098 0.000 1.073 105 K CB 0.425 32.925 32.500 0.000 0.000 0.811 105 K HN 0.186 8.152 8.250 -0.473 0.000 0.508 106 W N -4.048 117.257 121.300 0.010 0.000 2.055 106 W HA 0.176 4.836 4.660 -0.001 0.000 0.293 106 W C -2.180 174.331 176.519 -0.014 0.000 0.886 106 W CA -2.039 55.294 57.345 -0.020 0.000 1.384 106 W CB 0.473 29.889 29.460 -0.073 0.000 1.068 106 W HN -0.347 7.432 8.180 -0.667 0.000 0.513 107 A N 0.908 123.698 122.820 -0.050 0.000 2.366 107 A HA -0.137 4.351 4.320 0.120 -0.096 0.272 107 A C -0.915 176.754 177.584 0.143 0.000 1.135 107 A CA -0.073 51.965 52.037 0.001 0.000 0.804 107 A CB 0.478 19.381 19.000 -0.163 0.000 1.064 107 A HN -0.590 7.442 8.150 -0.197 0.000 0.499 108 R N 3.629 124.241 120.500 0.186 0.000 2.237 108 R HA 0.074 4.539 4.340 0.209 0.000 0.195 108 R C -0.938 175.493 176.300 0.218 0.000 0.956 108 R CA 0.302 56.521 56.100 0.198 0.000 1.029 108 R CB 1.978 32.377 30.300 0.164 0.000 0.972 108 R HN 0.784 9.040 8.270 0.171 0.117 0.493 109 A N -2.848 120.091 122.820 0.198 0.000 2.586 109 A HA 0.088 4.484 4.320 0.127 0.000 0.291 109 A C -3.026 174.597 177.584 0.064 0.000 1.062 109 A CA 0.031 52.126 52.037 0.095 0.000 0.666 109 A CB 2.705 21.654 19.000 -0.084 0.000 1.281 109 A HN -0.402 7.838 8.150 0.149 0.000 0.421 110 A N 0.718 123.586 122.820 0.079 0.000 2.341 110 A HA 0.515 4.970 4.320 0.038 -0.113 0.326 110 A C -1.614 175.875 177.584 -0.159 0.000 1.402 110 A CA -1.827 50.240 52.037 0.049 0.000 0.957 110 A CB 0.956 20.081 19.000 0.209 0.000 1.151 110 A HN 0.794 8.964 8.150 0.034 0.000 0.533 111 L N 6.978 128.019 121.223 -0.303 0.000 2.454 111 L HA 0.137 4.243 4.340 -0.389 0.000 0.284 111 L C -1.740 175.091 176.870 -0.065 0.000 1.139 111 L CA -0.548 54.094 54.840 -0.331 0.000 0.911 111 L CB 0.486 42.296 42.059 -0.414 0.000 1.262 111 L HN 0.755 8.851 8.230 -0.223 0.000 0.453 112 V N 8.539 128.454 119.914 0.002 0.000 2.555 112 V HA 0.011 4.277 4.120 0.040 -0.122 0.286 112 V C -0.954 175.172 176.094 0.054 0.000 1.044 112 V CA 0.973 63.297 62.300 0.040 0.000 1.026 112 V CB 0.319 32.172 31.823 0.051 0.000 0.981 112 V HN 0.710 8.909 8.190 0.014 0.000 0.480 113 I N 7.552 128.151 120.570 0.048 0.000 2.406 113 I HA 0.358 4.712 4.170 0.051 -0.153 0.290 113 I C -0.825 175.308 176.117 0.028 0.000 0.999 113 I CA -1.362 59.964 61.300 0.044 0.000 1.124 113 I CB 2.596 40.621 38.000 0.043 0.000 1.289 113 I HN 1.082 9.210 8.210 0.048 0.110 0.441 114 T N 10.558 125.124 114.554 0.020 0.000 3.151 114 T HA 0.240 4.592 4.350 0.003 0.000 0.332 114 T C -0.593 174.096 174.700 -0.018 0.000 1.245 114 T CA -0.567 61.535 62.100 0.004 0.000 1.019 114 T CB -0.696 68.179 68.868 0.011 0.000 1.109 114 T HN 0.925 9.068 8.240 0.027 0.113 0.621 115 V N 7.536 127.422 119.914 -0.046 0.000 2.999 115 V HA -0.398 3.814 4.120 -0.069 -0.134 0.307 115 V C -0.577 175.463 176.094 -0.091 0.000 1.084 115 V CA 2.154 64.400 62.300 -0.091 0.000 1.155 115 V CB 0.358 32.073 31.823 -0.179 0.000 0.975 115 V HN 0.044 8.207 8.190 -0.043 0.000 0.490 116 V N 4.154 124.013 119.914 -0.092 0.000 3.102 116 V HA 0.149 4.228 4.120 -0.067 0.000 0.225 116 V C -0.390 175.648 176.094 -0.093 0.000 1.301 116 V CA 0.752 63.009 62.300 -0.073 0.000 1.308 116 V CB 1.608 33.406 31.823 -0.042 0.000 1.129 116 V HN 0.590 8.723 8.190 -0.095 0.000 0.502 117 S N -1.452 114.192 115.700 -0.094 0.000 2.536 117 S HA 0.359 4.759 4.470 -0.116 0.000 0.271 117 S C -2.246 172.299 174.600 -0.092 0.000 1.134 117 S CA -0.638 57.508 58.200 -0.091 0.000 0.897 117 S CB 3.221 66.393 63.200 -0.047 0.000 1.094 117 S HN -0.739 7.523 8.310 -0.081 0.000 0.473 118 A N 2.119 124.878 122.820 -0.102 0.000 2.384 118 A HA 0.926 5.417 4.320 -0.019 -0.183 0.312 118 A C -1.617 175.995 177.584 0.047 0.000 1.113 118 A CA -1.993 50.012 52.037 -0.054 0.000 0.779 118 A CB 3.603 22.487 19.000 -0.192 0.000 1.307 118 A HN 0.592 8.668 8.150 -0.123 0.000 0.436 119 E N -0.012 120.277 120.200 0.147 0.000 2.321 119 E HA 0.193 4.649 4.350 0.177 0.000 0.278 119 E C -2.551 174.223 176.600 0.290 0.000 0.902 119 E CA -1.417 55.091 56.400 0.180 0.000 0.758 119 E CB 3.054 32.809 29.700 0.091 0.000 1.213 119 E HN 0.683 9.140 8.360 0.162 0.000 0.426 120 Q N 5.869 125.820 119.800 0.251 0.000 2.332 120 Q HA -0.157 4.163 4.340 -0.202 -0.101 0.263 120 Q C -0.352 175.600 176.000 -0.079 0.000 0.979 120 Q CA 1.477 57.239 55.803 -0.069 0.000 0.885 120 Q CB 1.004 29.567 28.738 -0.293 0.000 1.218 120 Q HN 0.480 8.867 8.270 0.195 0.000 0.405 121 T N 2.409 116.884 114.554 -0.132 0.000 3.413 121 T HA 0.123 4.441 4.350 -0.054 0.000 0.187 121 T C -0.941 173.697 174.700 -0.103 0.000 0.961 121 T CA -0.372 61.684 62.100 -0.073 0.000 1.085 121 T CB 1.072 69.930 68.868 -0.017 0.000 1.345 121 T HN 0.446 8.550 8.240 -0.228 0.000 0.326 122 L N 0.000 121.161 121.223 -0.103 0.000 2.949 122 L HA 0.000 4.293 4.340 -0.078 0.000 0.249 122 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 122 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 122 L HN 0.000 8.178 8.230 -0.087 0.000 0.502