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 1p97_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMDSKTFLS RHSMDMKFTY CDDRITELIG YHPEELLGRS AYEFYHALDS DATA SEQUENCE ENMTKSHQNL CTKGQVVSGQ YRMLAKHGGY VWLETQGTVI YNPRNLQPQC DATA SEQUENCE IMCVNYVLSE IEKN 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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 A N 1.320 124.154 122.820 0.022 0.000 1.977 2 A HA -0.166 4.169 4.320 0.025 0.000 0.256 2 A C -1.304 176.296 177.584 0.027 0.000 1.365 2 A CA 0.649 52.700 52.037 0.023 0.000 0.721 2 A CB -0.535 18.476 19.000 0.019 0.000 1.192 2 A HN -0.082 8.081 8.150 0.023 0.000 0.289 3 M N 0.676 120.297 119.600 0.034 0.000 2.165 3 M HA 0.166 4.668 4.480 0.037 0.000 0.283 3 M C -0.352 175.978 176.300 0.049 0.000 0.978 3 M CA -0.223 55.102 55.300 0.042 0.000 0.948 3 M CB 1.613 34.242 32.600 0.048 0.000 1.599 3 M HN -0.294 8.018 8.290 0.036 0.000 0.450 4 D N 4.681 125.109 120.400 0.047 0.000 2.084 4 D HA -0.136 4.533 4.640 0.048 0.000 0.199 4 D C -0.335 176.004 176.300 0.065 0.000 0.981 4 D CA 0.245 54.275 54.000 0.050 0.000 0.841 4 D CB 0.080 40.905 40.800 0.043 0.000 0.997 4 D HN 0.287 8.682 8.370 0.041 0.000 0.454 5 S N -0.662 115.080 115.700 0.070 0.000 3.547 5 S HA -0.241 4.282 4.470 0.089 0.000 0.832 5 S C -0.502 174.155 174.600 0.094 0.000 1.254 5 S CA 1.269 59.524 58.200 0.092 0.000 0.991 5 S CB 0.272 63.545 63.200 0.122 0.000 0.544 5 S HN -0.070 8.276 8.310 0.060 0.000 0.369 6 K N 3.265 123.732 120.400 0.111 0.000 2.299 6 K HA 0.247 4.627 4.320 0.099 0.000 0.268 6 K C -1.351 175.333 176.600 0.139 0.000 1.075 6 K CA -1.205 55.151 56.287 0.116 0.000 0.936 6 K CB 0.202 32.770 32.500 0.113 0.000 1.228 6 K HN 0.458 8.782 8.250 0.123 0.000 0.454 7 T N 6.785 121.409 114.554 0.117 0.000 2.928 7 T HA 0.894 5.515 4.350 0.044 -0.245 0.296 7 T C -1.889 172.899 174.700 0.146 0.000 1.000 7 T CA -0.817 61.312 62.100 0.049 0.000 0.989 7 T CB 2.943 71.749 68.868 -0.103 0.000 1.005 7 T HN 0.264 8.570 8.240 0.111 0.000 0.442 8 F N 4.794 124.732 119.950 -0.020 0.000 2.529 8 F HA 0.512 5.057 4.527 0.029 0.000 0.320 8 F C -2.780 173.058 175.800 0.063 0.000 1.118 8 F CA -2.581 55.435 58.000 0.027 0.000 0.915 8 F CB 2.303 41.323 39.000 0.034 0.000 1.161 8 F HN 0.067 8.454 8.300 0.145 0.000 0.445 9 L N 5.221 126.456 121.223 0.020 0.000 2.426 9 L HA 0.207 4.596 4.340 -0.104 -0.111 0.271 9 L C -0.625 176.288 176.870 0.072 0.000 1.169 9 L CA 0.645 55.503 54.840 0.031 0.000 0.836 9 L CB 0.777 42.968 42.059 0.221 0.000 1.112 9 L HN 0.191 8.528 8.230 0.179 0.000 0.465 10 S N 3.065 118.802 115.700 0.062 0.000 2.595 10 S HA 0.596 5.385 4.470 0.320 -0.126 0.281 10 S C -1.439 173.305 174.600 0.239 0.000 1.117 10 S CA -1.157 57.162 58.200 0.197 0.000 0.873 10 S CB 3.838 67.097 63.200 0.098 0.000 1.108 10 S HN 0.687 9.004 8.310 0.012 0.000 0.477 11 R N 0.059 120.694 120.500 0.225 0.000 2.651 11 R HA 1.012 5.679 4.340 0.116 -0.257 0.278 11 R C -0.764 175.454 176.300 -0.137 0.000 1.010 11 R CA -1.119 55.047 56.100 0.110 0.000 0.896 11 R CB 4.691 35.078 30.300 0.146 0.000 1.211 11 R HN 0.676 9.017 8.270 0.258 0.084 0.456 12 H N 1.357 120.315 119.070 -0.187 0.000 2.824 12 H HA 0.465 4.978 4.556 -0.206 -0.081 0.345 12 H C -1.688 173.569 175.328 -0.120 0.000 1.252 12 H CA -1.620 54.288 56.048 -0.233 0.000 1.246 12 H CB 4.870 34.399 29.762 -0.389 0.000 1.908 12 H HN 0.736 8.970 8.280 0.126 0.122 0.601 13 S N -1.623 114.100 115.700 0.038 0.000 2.571 13 S HA 0.252 4.720 4.470 -0.002 0.000 0.284 13 S C 0.258 174.862 174.600 0.007 0.000 1.128 13 S CA -0.874 57.333 58.200 0.011 0.000 0.970 13 S CB 0.938 64.146 63.200 0.013 0.000 1.039 13 S HN 0.242 8.575 8.310 0.038 0.000 0.485 14 M N 6.603 126.206 119.600 0.005 0.000 7.258 14 M HA -0.487 4.016 4.480 0.038 0.000 0.283 14 M C -0.675 175.670 176.300 0.075 0.000 0.478 14 M CA 4.213 59.535 55.300 0.037 0.000 1.303 14 M CB -0.727 31.894 32.600 0.035 0.000 0.487 14 M HN 0.825 9.108 8.290 -0.013 0.000 0.442 15 D N -2.442 117.979 120.400 0.035 0.000 2.378 15 D HA -0.199 4.474 4.640 0.055 0.000 0.222 15 D C 0.342 176.573 176.300 -0.116 0.000 0.980 15 D CA 1.257 55.252 54.000 -0.007 0.000 0.907 15 D CB -0.088 40.701 40.800 -0.018 0.000 0.899 15 D HN -0.083 8.292 8.370 0.023 0.009 0.527 16 M N -5.606 113.940 119.600 -0.091 0.000 2.298 16 M HA -0.413 4.151 4.480 0.009 -0.079 0.196 16 M C -0.395 175.897 176.300 -0.013 0.000 0.531 16 M CA 1.261 56.483 55.300 -0.129 0.000 0.459 16 M CB -2.538 29.763 32.600 -0.498 0.000 1.279 16 M HN -0.052 8.007 8.290 -0.031 0.212 0.915 17 K N -0.375 120.031 120.400 0.010 0.000 1.991 17 K HA -0.111 4.276 4.320 -0.004 -0.069 0.207 17 K C -1.100 175.532 176.600 0.053 0.000 1.045 17 K CA 2.284 58.587 56.287 0.026 0.000 0.937 17 K CB 0.980 33.506 32.500 0.044 0.000 0.720 17 K HN -0.481 7.889 8.250 0.004 -0.118 0.438 18 F N -5.496 114.366 119.950 -0.146 0.000 2.693 18 F HA 0.023 4.284 4.527 -0.682 -0.143 0.278 18 F C -1.552 174.162 175.800 -0.143 0.000 0.866 18 F CA -0.074 57.731 58.000 -0.325 0.000 1.108 18 F CB 1.467 40.328 39.000 -0.231 0.000 1.392 18 F HN -0.705 7.606 8.300 0.020 0.000 0.742 19 T N 2.364 116.960 114.554 0.070 0.000 2.971 19 T HA 0.181 4.586 4.350 0.093 0.000 0.252 19 T C -1.059 173.760 174.700 0.200 0.000 1.022 19 T CA -0.350 61.814 62.100 0.107 0.000 0.980 19 T CB 1.947 70.856 68.868 0.068 0.000 1.044 19 T HN 0.705 8.785 8.240 -0.060 0.124 0.501 20 Y N 0.578 120.938 120.300 0.099 0.000 2.519 20 Y HA 0.204 4.804 4.550 0.083 0.000 0.336 20 Y C -3.048 172.987 175.900 0.224 0.000 1.089 20 Y CA 0.257 58.425 58.100 0.113 0.000 1.025 20 Y CB 3.181 41.681 38.460 0.067 0.000 1.318 20 Y HN -0.340 8.096 8.280 0.260 0.000 0.452 21 C N 5.989 124.873 119.300 -0.694 0.000 2.535 21 C HA 0.471 4.873 4.460 -0.096 0.000 0.319 21 C C -1.247 173.297 174.990 -0.743 0.000 1.171 21 C CA -2.329 56.420 59.018 -0.448 0.000 1.394 21 C CB 3.270 30.906 27.740 -0.173 0.000 1.990 21 C HN 0.529 8.307 8.230 -0.753 0.000 0.466 22 D N 4.032 124.282 120.400 -0.249 0.000 2.382 22 D HA -0.091 4.484 4.640 -0.109 0.000 0.240 22 D C 0.947 177.238 176.300 -0.015 0.000 1.146 22 D CA 0.792 54.783 54.000 -0.015 0.000 0.897 22 D CB 2.240 43.221 40.800 0.303 0.000 1.197 22 D HN 0.079 8.548 8.370 0.166 0.000 0.432 23 D N 4.328 124.732 120.400 0.007 0.000 2.218 23 D HA -0.267 4.355 4.640 -0.030 0.000 0.204 23 D C 1.740 178.019 176.300 -0.035 0.000 0.976 23 D CA 2.746 56.741 54.000 -0.009 0.000 0.853 23 D CB -0.297 40.518 40.800 0.025 0.000 0.939 23 D HN 0.515 8.920 8.370 0.058 0.000 0.481 24 R N -0.748 119.744 120.500 -0.013 0.000 2.200 24 R HA -0.279 4.041 4.340 -0.033 0.000 0.234 24 R C 2.418 178.600 176.300 -0.198 0.000 1.127 24 R CA 2.555 58.627 56.100 -0.047 0.000 0.989 24 R CB -0.477 29.850 30.300 0.045 0.000 0.869 24 R HN 0.058 8.699 8.270 0.048 -0.343 0.459 25 I N 0.404 120.757 120.570 -0.363 0.000 2.454 25 I HA -0.354 3.295 4.170 -0.869 0.000 0.254 25 I C 0.955 176.867 176.117 -0.341 0.000 1.156 25 I CA 3.001 63.927 61.300 -0.623 0.000 1.433 25 I CB -0.019 37.520 38.000 -0.767 0.000 1.082 25 I HN -0.096 7.782 8.210 -0.261 0.175 0.432 26 T N 0.218 114.644 114.554 -0.213 0.000 2.737 26 T HA -0.292 4.217 4.350 -0.203 -0.281 0.269 26 T C 1.795 176.388 174.700 -0.177 0.000 1.040 26 T CA 3.633 65.622 62.100 -0.184 0.000 1.142 26 T CB -0.509 68.270 68.868 -0.149 0.000 0.861 26 T HN -0.337 7.779 8.240 -0.174 0.019 0.456 27 E N -0.148 119.962 120.200 -0.150 0.000 2.400 27 E HA 0.056 4.343 4.350 -0.106 0.000 0.195 27 E C 1.220 177.753 176.600 -0.113 0.000 1.012 27 E CA 0.626 56.959 56.400 -0.111 0.000 0.875 27 E CB -0.378 29.279 29.700 -0.072 0.000 0.859 27 E HN -0.446 7.707 8.360 -0.150 0.118 0.498 28 L N -2.231 118.891 121.223 -0.169 0.000 2.185 28 L HA 0.055 4.350 4.340 -0.074 0.000 0.198 28 L C 1.000 177.777 176.870 -0.156 0.000 1.079 28 L CA 1.963 56.714 54.840 -0.149 0.000 0.780 28 L CB 0.989 42.921 42.059 -0.212 0.000 0.955 28 L HN -0.625 7.292 8.230 -0.226 0.177 0.462 29 I N -6.758 113.669 120.570 -0.238 0.000 3.968 29 I HA 0.131 4.208 4.170 -0.155 0.000 0.328 29 I C 0.180 176.109 176.117 -0.313 0.000 1.290 29 I CA -1.927 59.251 61.300 -0.203 0.000 1.163 29 I CB 1.192 39.110 38.000 -0.137 0.000 1.024 29 I HN 0.056 7.958 8.210 -0.318 0.118 0.413 30 G N -0.186 108.440 108.800 -0.291 0.000 2.304 30 G HA2 -0.502 3.466 3.960 -0.241 0.000 0.252 30 G HA3 -0.502 3.222 3.960 -0.394 0.000 0.252 30 G C -1.004 173.665 174.900 -0.385 0.000 1.014 30 G CA 1.141 46.039 45.100 -0.335 0.000 0.619 30 G HN -0.321 7.764 8.290 -0.243 0.059 0.525 31 Y N -1.407 118.730 120.300 -0.272 0.000 2.286 31 Y HA -0.072 4.339 4.550 -0.232 0.000 0.347 31 Y C -0.693 175.076 175.900 -0.217 0.000 1.351 31 Y CA -0.719 57.221 58.100 -0.267 0.000 1.640 31 Y CB 0.808 39.053 38.460 -0.360 0.000 1.560 31 Y HN -0.479 7.564 8.280 -0.243 0.091 0.574 32 H N -0.635 118.414 119.070 -0.034 0.000 2.479 32 H HA 0.345 4.834 4.556 -0.111 0.000 0.335 32 H C -0.871 174.360 175.328 -0.161 0.000 1.142 32 H CA -2.292 53.695 56.048 -0.102 0.000 1.234 32 H CB 2.106 31.821 29.762 -0.078 0.000 1.503 32 H HN 0.275 8.664 8.280 0.182 0.000 0.510 33 P HA -0.250 4.052 4.420 -0.197 0.000 0.216 33 P C 0.234 177.432 177.300 -0.171 0.000 1.153 33 P CA 2.643 65.651 63.100 -0.153 0.000 0.858 33 P CB 0.461 32.067 31.700 -0.157 0.000 0.789 34 E N -7.230 112.858 120.200 -0.187 0.000 2.435 34 E HA -0.236 4.039 4.350 -0.125 0.000 0.195 34 E C 0.213 176.733 176.600 -0.134 0.000 1.029 34 E CA 1.736 58.037 56.400 -0.164 0.000 0.865 34 E CB -1.444 28.126 29.700 -0.215 0.000 0.833 34 E HN 0.425 8.615 8.360 -0.251 0.020 0.510 35 E N -1.279 118.849 120.200 -0.121 0.000 2.112 35 E HA -0.087 4.198 4.350 -0.108 0.000 0.190 35 E C 1.894 178.322 176.600 -0.287 0.000 0.979 35 E CA 1.365 57.679 56.400 -0.142 0.000 0.814 35 E CB 0.498 30.165 29.700 -0.056 0.000 0.762 35 E HN -0.392 7.699 8.360 -0.093 0.214 0.460 36 L N -1.182 119.825 121.223 -0.359 0.000 2.168 36 L HA -0.048 3.960 4.340 -0.554 0.000 0.203 36 L C 0.228 176.985 176.870 -0.188 0.000 1.078 36 L CA 2.225 56.779 54.840 -0.476 0.000 0.780 36 L CB 0.627 42.175 42.059 -0.851 0.000 0.939 36 L HN -0.532 7.421 8.230 -0.295 0.100 0.451 37 L N -5.032 116.123 121.223 -0.114 0.000 2.699 37 L HA -0.032 4.479 4.340 0.097 -0.112 0.283 37 L C 0.678 177.549 176.870 0.002 0.000 1.166 37 L CA 1.030 55.875 54.840 0.009 0.000 1.043 37 L CB -1.866 40.204 42.059 0.019 0.000 1.369 37 L HN -0.497 7.635 8.230 -0.164 0.000 0.462 38 G N 4.044 112.864 108.800 0.032 0.000 2.174 38 G HA2 -0.155 3.823 3.960 0.029 0.000 0.140 38 G HA3 -0.155 3.806 3.960 0.000 0.000 0.140 38 G C -1.322 173.591 174.900 0.022 0.000 1.031 38 G CA -0.440 44.671 45.100 0.019 0.000 0.728 38 G HN 0.417 8.738 8.290 0.076 0.014 0.496 39 R N -1.538 118.993 120.500 0.052 0.000 2.837 39 R HA 0.550 4.918 4.340 0.046 0.000 0.271 39 R C -1.294 175.091 176.300 0.141 0.000 0.993 39 R CA -2.540 53.603 56.100 0.072 0.000 0.931 39 R CB 3.087 33.409 30.300 0.037 0.000 1.206 39 R HN -0.349 7.969 8.270 0.080 0.000 0.474 40 S N 1.687 117.455 115.700 0.113 0.000 2.488 40 S HA 0.027 4.531 4.470 0.056 0.000 0.278 40 S C 0.835 175.440 174.600 0.009 0.000 1.259 40 S CA 0.067 58.309 58.200 0.071 0.000 1.061 40 S CB 0.588 63.814 63.200 0.042 0.000 0.910 40 S HN 0.428 8.793 8.310 0.091 0.000 0.491 41 A N 8.093 130.825 122.820 -0.148 0.000 1.859 41 A HA -0.323 3.289 4.320 -1.180 0.000 0.217 41 A C 1.474 178.580 177.584 -0.797 0.000 1.198 41 A CA 3.233 54.819 52.037 -0.752 0.000 0.629 41 A CB -0.454 17.935 19.000 -1.018 0.000 0.830 41 A HN 0.703 8.723 8.150 -0.050 0.100 0.446 42 Y N -2.507 117.539 120.300 -0.423 0.000 2.332 42 Y HA -0.371 4.119 4.550 -0.100 0.000 0.283 42 Y C 2.476 178.278 175.900 -0.164 0.000 1.186 42 Y CA 3.464 61.443 58.100 -0.202 0.000 1.266 42 Y CB -0.859 37.527 38.460 -0.123 0.000 0.973 42 Y HN 0.178 8.485 8.280 0.045 0.000 0.548 43 E N -0.727 119.438 120.200 -0.058 0.000 2.001 43 E HA -0.373 4.020 4.350 0.072 0.000 0.195 43 E C 1.683 178.302 176.600 0.032 0.000 1.002 43 E CA 2.587 59.006 56.400 0.032 0.000 0.819 43 E CB -0.098 29.674 29.700 0.121 0.000 0.769 43 E HN -0.625 7.628 8.360 -0.102 0.046 0.454 44 F N -4.911 115.061 119.950 0.037 0.000 2.615 44 F HA -0.032 4.510 4.527 0.025 0.000 0.297 44 F C 0.847 176.650 175.800 0.006 0.000 1.124 44 F CA -1.103 56.908 58.000 0.019 0.000 1.451 44 F CB 0.045 39.027 39.000 -0.030 0.000 1.103 44 F HN -0.851 7.354 8.300 -0.159 0.000 0.569 45 Y N 4.095 123.925 120.300 -0.783 0.000 2.619 45 Y HA -0.254 3.692 4.550 -1.007 0.000 0.339 45 Y C -1.850 173.592 175.900 -0.763 0.000 1.224 45 Y CA 0.498 58.041 58.100 -0.929 0.000 1.946 45 Y CB -2.693 35.229 38.460 -0.898 0.000 1.957 45 Y HN 0.285 7.967 8.280 -0.768 0.137 0.421 46 H N -3.933 115.091 119.070 -0.076 0.000 4.417 46 H HA -0.454 4.331 4.556 0.033 -0.210 0.278 46 H C -1.150 174.184 175.328 0.010 0.000 0.625 46 H CA 0.250 56.256 56.048 -0.070 0.000 0.764 46 H CB -1.385 28.220 29.762 -0.261 0.000 1.119 46 H HN 0.451 8.465 8.280 -0.314 0.077 0.313 47 A N 3.088 125.997 122.820 0.150 0.000 1.844 47 A HA -0.100 4.296 4.320 0.127 0.000 0.212 47 A C 0.724 178.329 177.584 0.035 0.000 1.221 47 A CA 2.077 54.175 52.037 0.103 0.000 0.607 47 A CB 0.498 19.567 19.000 0.115 0.000 0.878 47 A HN 0.154 8.460 8.150 0.143 -0.070 0.451 48 L N -7.238 113.964 121.223 -0.036 0.000 2.477 48 L HA 0.126 4.467 4.340 0.002 0.000 0.220 48 L C 0.735 177.592 176.870 -0.023 0.000 1.106 48 L CA 1.593 56.417 54.840 -0.027 0.000 0.851 48 L CB -0.005 42.022 42.059 -0.053 0.000 0.994 48 L HN -0.460 7.701 8.230 -0.114 0.000 0.462 49 D N -1.437 118.939 120.400 -0.040 0.000 2.349 49 D HA -0.017 4.583 4.640 -0.067 0.000 0.214 49 D C 1.468 177.704 176.300 -0.107 0.000 1.063 49 D CA 1.176 55.122 54.000 -0.089 0.000 0.847 49 D CB -0.777 39.921 40.800 -0.170 0.000 0.933 49 D HN -0.083 8.219 8.370 -0.029 0.051 0.513 50 S N 0.238 115.950 115.700 0.020 0.000 2.402 50 S HA -0.255 4.255 4.470 0.067 0.000 0.229 50 S C 1.455 176.082 174.600 0.045 0.000 1.021 50 S CA 3.058 61.287 58.200 0.048 0.000 0.974 50 S CB -0.100 63.155 63.200 0.092 0.000 0.800 50 S HN 0.008 8.284 8.310 0.047 0.062 0.484 51 E N 1.520 121.749 120.200 0.048 0.000 2.110 51 E HA -0.349 4.059 4.350 0.098 0.000 0.193 51 E C 1.614 178.231 176.600 0.029 0.000 0.988 51 E CA 2.923 59.358 56.400 0.058 0.000 0.804 51 E CB -0.516 29.209 29.700 0.043 0.000 0.745 51 E HN -0.284 8.089 8.360 0.039 0.010 0.458 52 N N -0.981 117.709 118.700 -0.018 0.000 2.120 52 N HA -0.284 4.452 4.740 -0.007 0.000 0.188 52 N C 2.128 177.603 175.510 -0.058 0.000 1.024 52 N CA 2.893 55.920 53.050 -0.038 0.000 0.852 52 N CB -0.034 38.413 38.487 -0.067 0.000 1.003 52 N HN -0.206 8.062 8.380 -0.030 0.094 0.424 53 M N 0.293 119.822 119.600 -0.119 0.000 2.254 53 M HA -0.132 4.267 4.480 -0.136 0.000 0.265 53 M C 1.569 177.881 176.300 0.021 0.000 1.066 53 M CA 2.231 57.457 55.300 -0.123 0.000 1.123 53 M CB -0.028 32.449 32.600 -0.204 0.000 1.388 53 M HN -0.202 7.902 8.290 -0.144 0.099 0.425 54 T N 3.680 118.296 114.554 0.103 0.000 2.708 54 T HA -0.436 4.143 4.350 0.382 0.000 0.266 54 T C 1.852 176.643 174.700 0.153 0.000 1.037 54 T CA 4.553 66.792 62.100 0.231 0.000 1.146 54 T CB -0.293 68.713 68.868 0.230 0.000 0.865 54 T HN 0.529 8.613 8.240 0.074 0.200 0.435 55 K N 0.770 121.220 120.400 0.083 0.000 2.103 55 K HA -0.291 4.060 4.320 0.051 0.000 0.207 55 K C 2.325 178.957 176.600 0.052 0.000 1.048 55 K CA 2.591 58.910 56.287 0.054 0.000 0.930 55 K CB -0.515 32.004 32.500 0.033 0.000 0.716 55 K HN -0.166 8.125 8.250 0.068 0.000 0.444 56 S N -0.434 115.297 115.700 0.052 0.000 2.355 56 S HA -0.381 4.111 4.470 0.037 0.000 0.222 56 S C 1.258 175.913 174.600 0.091 0.000 1.031 56 S CA 3.921 62.150 58.200 0.049 0.000 0.993 56 S CB -0.054 63.155 63.200 0.015 0.000 0.859 56 S HN -0.415 7.811 8.310 0.039 0.107 0.453 57 H N 2.782 121.859 119.070 0.012 0.000 2.353 57 H HA -0.370 4.178 4.556 -0.013 0.000 0.300 57 H C 2.117 177.463 175.328 0.030 0.000 1.090 57 H CA 3.447 59.509 56.048 0.024 0.000 1.327 57 H CB 0.480 30.302 29.762 0.100 0.000 1.383 57 H HN 0.403 8.691 8.280 0.205 0.115 0.508 58 Q N -1.438 118.367 119.800 0.008 0.000 2.124 58 Q HA -0.318 3.933 4.340 -0.148 0.000 0.202 58 Q C 1.450 177.423 176.000 -0.046 0.000 0.977 58 Q CA 3.076 58.843 55.803 -0.061 0.000 0.850 58 Q CB -0.076 28.663 28.738 0.002 0.000 0.901 58 Q HN 0.424 8.648 8.270 0.112 0.114 0.429 59 N N -1.916 116.780 118.700 -0.006 0.000 2.251 59 N HA -0.101 4.638 4.740 -0.001 0.000 0.181 59 N C 2.419 177.933 175.510 0.007 0.000 1.019 59 N CA 2.659 55.711 53.050 0.004 0.000 0.862 59 N CB 0.382 38.879 38.487 0.017 0.000 0.992 59 N HN -0.614 7.631 8.380 0.017 0.145 0.429 60 L N 1.440 122.670 121.223 0.011 0.000 2.217 60 L HA -0.058 4.301 4.340 0.032 0.000 0.211 60 L C 1.240 178.121 176.870 0.019 0.000 1.107 60 L CA 1.855 56.708 54.840 0.021 0.000 0.783 60 L CB -0.246 41.830 42.059 0.028 0.000 0.919 60 L HN 0.424 8.556 8.230 0.017 0.108 0.442 61 C N -3.284 115.994 119.300 -0.036 0.000 2.419 61 C HA -0.310 4.133 4.460 -0.029 0.000 0.283 61 C C 0.127 175.165 174.990 0.080 0.000 1.373 61 C CA 2.487 61.479 59.018 -0.042 0.000 1.781 61 C CB -0.580 27.045 27.740 -0.191 0.000 1.886 61 C HN -0.381 7.761 8.230 -0.076 0.043 0.520 62 T N -1.052 113.544 114.554 0.069 0.000 3.794 62 T HA 0.211 4.640 4.350 0.131 0.000 0.300 62 T C -0.852 173.887 174.700 0.064 0.000 0.961 62 T CA 0.137 62.284 62.100 0.077 0.000 1.025 62 T CB 0.330 69.210 68.868 0.019 0.000 1.175 62 T HN -0.610 7.606 8.240 0.034 0.044 0.474 63 K N -0.197 120.259 120.400 0.094 0.000 2.502 63 K HA 0.121 4.472 4.320 0.051 0.000 0.211 63 K C 0.579 177.246 176.600 0.111 0.000 1.259 63 K CA -0.533 55.798 56.287 0.073 0.000 0.983 63 K CB 1.360 33.888 32.500 0.047 0.000 1.054 63 K HN -0.467 7.754 8.250 0.118 0.099 0.572 64 G N 0.499 109.411 108.800 0.187 0.000 2.212 64 G HA2 -0.407 3.752 3.960 0.332 0.000 0.266 64 G HA3 -0.407 3.700 3.960 0.244 0.000 0.266 64 G C -1.692 173.266 174.900 0.097 0.000 0.978 64 G CA 0.634 45.871 45.100 0.227 0.000 0.632 64 G HN -0.408 8.005 8.290 0.204 0.000 0.537 65 Q N -1.600 118.240 119.800 0.066 0.000 2.527 65 Q HA 0.350 4.836 4.340 0.032 -0.127 0.280 65 Q C -2.283 173.740 176.000 0.038 0.000 0.977 65 Q CA -0.471 55.358 55.803 0.043 0.000 0.837 65 Q CB 3.458 32.223 28.738 0.045 0.000 1.454 65 Q HN -0.626 7.589 8.270 0.071 0.098 0.387 66 V N 1.832 121.767 119.914 0.035 0.000 3.077 66 V HA 0.441 4.581 4.120 0.033 0.000 0.299 66 V C -2.990 173.131 176.094 0.045 0.000 1.276 66 V CA -1.851 60.470 62.300 0.036 0.000 0.993 66 V CB 3.661 35.503 31.823 0.032 0.000 1.076 66 V HN 0.747 8.862 8.190 0.036 0.097 0.434 67 V N 3.578 123.518 119.914 0.043 0.000 2.914 67 V HA 0.947 5.246 4.120 0.070 -0.137 0.314 67 V C -0.918 175.208 176.094 0.053 0.000 1.084 67 V CA -2.326 60.004 62.300 0.051 0.000 0.963 67 V CB 2.841 34.682 31.823 0.031 0.000 1.025 67 V HN 0.188 8.400 8.190 0.035 0.000 0.432 68 S N 2.926 118.670 115.700 0.074 0.000 2.542 68 S HA 0.293 4.798 4.470 0.059 0.000 0.276 68 S C -1.398 173.256 174.600 0.089 0.000 1.148 68 S CA -0.588 57.666 58.200 0.090 0.000 0.886 68 S CB 2.796 66.069 63.200 0.121 0.000 1.109 68 S HN 0.131 8.491 8.310 0.083 0.000 0.458 69 G N -0.573 108.257 108.800 0.050 0.000 2.890 69 G HA2 0.286 4.385 3.960 -0.060 0.000 0.189 69 G HA3 0.286 4.231 3.960 -0.024 0.000 0.189 69 G C -1.080 173.754 174.900 -0.110 0.000 1.342 69 G CA -1.704 43.379 45.100 -0.029 0.000 1.026 69 G HN 0.235 8.564 8.290 0.064 0.000 0.579 70 Q N 1.348 121.106 119.800 -0.070 0.000 2.362 70 Q HA -0.200 4.249 4.340 -0.130 -0.187 0.305 70 Q C -0.311 175.793 176.000 0.174 0.000 1.120 70 Q CA 1.514 57.333 55.803 0.026 0.000 1.011 70 Q CB -1.047 27.777 28.738 0.143 0.000 1.048 70 Q HN 0.346 8.589 8.270 -0.045 0.000 0.386 71 Y N 0.582 120.972 120.300 0.150 0.000 2.633 71 Y HA 0.440 4.906 4.550 -0.139 0.000 0.339 71 Y C -1.744 173.897 175.900 -0.433 0.000 1.045 71 Y CA -3.625 54.366 58.100 -0.181 0.000 1.098 71 Y CB 2.179 40.358 38.460 -0.469 0.000 1.296 71 Y HN 0.545 8.194 8.280 -0.876 0.105 0.494 72 R N 0.188 120.475 120.500 -0.354 0.000 2.207 72 R HA 0.193 4.260 4.340 -0.689 -0.140 0.334 72 R C -1.251 175.209 176.300 0.265 0.000 1.013 72 R CA -0.609 55.244 56.100 -0.411 0.000 0.858 72 R CB 0.382 30.256 30.300 -0.710 0.000 1.094 72 R HN 0.399 8.852 8.270 -0.312 -0.371 0.457 73 M N 5.121 124.915 119.600 0.324 0.000 2.238 73 M HA 0.160 4.741 4.480 0.168 0.000 0.350 73 M C -2.099 174.309 176.300 0.180 0.000 1.138 73 M CA -0.606 54.862 55.300 0.280 0.000 1.040 73 M CB 3.294 36.095 32.600 0.334 0.000 1.639 73 M HN 0.805 9.092 8.290 0.189 0.117 0.451 74 L N 7.503 128.800 121.223 0.124 0.000 2.418 74 L HA 0.326 4.669 4.340 -0.458 -0.278 0.274 74 L C -1.259 175.577 176.870 -0.057 0.000 1.135 74 L CA -0.012 54.773 54.840 -0.091 0.000 0.870 74 L CB 0.815 42.890 42.059 0.027 0.000 1.154 74 L HN -0.371 7.939 8.230 0.133 0.000 0.462 75 A N 6.288 128.937 122.820 -0.283 0.000 2.287 75 A HA 0.194 4.455 4.320 -0.266 -0.100 0.273 75 A C 0.225 177.456 177.584 -0.588 0.000 1.091 75 A CA -1.407 50.388 52.037 -0.404 0.000 0.817 75 A CB 2.077 20.758 19.000 -0.532 0.000 1.069 75 A HN 0.608 8.347 8.150 -0.425 0.155 0.492 76 K N 1.892 121.734 120.400 -0.931 0.000 2.107 76 K HA -0.447 2.527 4.320 -2.244 0.000 0.211 76 K C 1.522 177.804 176.600 -0.529 0.000 1.049 76 K CA 3.492 59.055 56.287 -1.207 0.000 0.927 76 K CB 0.183 32.091 32.500 -0.987 0.000 0.714 76 K HN 0.259 7.987 8.250 -0.870 0.000 0.452 77 H N -6.829 112.055 119.070 -0.309 0.000 2.519 77 H HA 0.127 4.585 4.556 -0.164 0.000 0.289 77 H C 0.173 175.408 175.328 -0.155 0.000 1.040 77 H CA -1.339 54.595 56.048 -0.190 0.000 1.165 77 H CB -1.107 28.559 29.762 -0.160 0.000 1.462 77 H HN -0.411 7.032 8.280 -1.353 0.026 0.555 78 G N -0.813 107.820 108.800 -0.278 0.000 2.131 78 G HA2 -0.306 3.485 3.960 -0.281 0.000 0.223 78 G HA3 -0.306 3.564 3.960 -0.150 0.000 0.223 78 G C -0.672 173.940 174.900 -0.481 0.000 0.990 78 G CA -0.121 44.810 45.100 -0.280 0.000 0.671 78 G HN 0.369 8.236 8.290 -0.381 0.195 0.521 79 G N -2.069 106.407 108.800 -0.541 0.000 2.621 79 G HA2 0.389 4.195 3.960 -0.256 0.000 0.271 79 G HA3 0.389 4.113 3.960 -0.393 0.000 0.271 79 G C -1.740 172.768 174.900 -0.653 0.000 1.236 79 G CA -1.199 43.630 45.100 -0.451 0.000 0.958 79 G HN -0.836 7.034 8.290 -0.632 0.041 0.512 80 Y N -2.644 117.623 120.300 -0.055 0.000 2.354 80 Y HA 0.567 5.312 4.550 -0.086 -0.247 0.330 80 Y C -0.757 175.102 175.900 -0.069 0.000 1.011 80 Y CA -1.186 56.860 58.100 -0.090 0.000 1.099 80 Y CB 3.538 41.913 38.460 -0.143 0.000 1.179 80 Y HN 0.217 8.505 8.280 0.014 0.000 0.442 81 V N -3.732 116.233 119.914 0.085 0.000 2.555 81 V HA 0.642 5.045 4.120 0.186 -0.171 0.302 81 V C -0.737 175.406 176.094 0.082 0.000 1.038 81 V CA -2.910 59.463 62.300 0.121 0.000 0.887 81 V CB 2.632 34.531 31.823 0.126 0.000 0.991 81 V HN 0.788 8.931 8.190 0.097 0.105 0.434 82 W N 5.135 126.498 121.300 0.105 0.000 2.335 82 W HA 0.712 5.711 4.660 0.043 -0.313 0.306 82 W C -0.566 175.916 176.519 -0.062 0.000 1.216 82 W CA -0.131 57.227 57.345 0.021 0.000 1.237 82 W CB 0.600 30.055 29.460 -0.008 0.000 1.243 82 W HN -0.201 8.257 8.180 0.464 0.000 0.493 83 L N 1.116 122.267 121.223 -0.120 0.000 2.341 83 L HA 0.984 5.519 4.340 -0.018 -0.205 0.254 83 L C -1.329 175.018 176.870 -0.871 0.000 1.040 83 L CA -1.355 53.318 54.840 -0.277 0.000 0.837 83 L CB 5.106 47.191 42.059 0.044 0.000 1.425 83 L HN 0.708 8.753 8.230 -0.309 0.000 0.414 84 E N -1.737 118.277 120.200 -0.311 0.000 2.256 84 E HA 0.472 4.686 4.350 -0.420 -0.116 0.267 84 E C -1.032 175.755 176.600 0.311 0.000 0.892 84 E CA -1.831 54.484 56.400 -0.143 0.000 0.775 84 E CB 4.005 33.670 29.700 -0.058 0.000 1.207 84 E HN -0.089 8.292 8.360 0.035 0.000 0.420 85 T N 4.675 119.480 114.554 0.418 0.000 2.772 85 T HA 0.500 5.241 4.350 0.369 -0.170 0.288 85 T C -0.974 173.885 174.700 0.264 0.000 0.994 85 T CA -0.425 61.900 62.100 0.376 0.000 0.951 85 T CB 1.016 70.070 68.868 0.310 0.000 0.933 85 T HN 0.360 8.719 8.240 0.371 0.104 0.447 86 Q N 9.666 129.644 119.800 0.297 0.000 2.361 86 Q HA 0.157 4.600 4.340 0.172 0.000 0.250 86 Q C -1.249 174.822 176.000 0.118 0.000 1.023 86 Q CA -1.418 54.516 55.803 0.218 0.000 0.915 86 Q CB 0.235 29.164 28.738 0.319 0.000 1.238 86 Q HN 0.698 9.181 8.270 0.355 0.000 0.451 87 G N 5.710 114.559 108.800 0.082 0.000 2.400 87 G HA2 0.784 4.919 3.960 0.028 0.000 0.333 87 G HA3 0.784 4.761 3.960 0.028 0.000 0.333 87 G C -2.161 172.752 174.900 0.022 0.000 1.143 87 G CA -1.440 43.683 45.100 0.038 0.000 0.914 87 G HN 0.867 9.208 8.290 0.085 0.000 0.480 88 T N 3.762 118.313 114.554 -0.005 0.000 3.041 88 T HA 0.152 4.614 4.350 -0.002 -0.113 0.321 88 T C -1.845 172.811 174.700 -0.074 0.000 1.184 88 T CA -0.145 61.945 62.100 -0.017 0.000 1.050 88 T CB 4.004 72.871 68.868 -0.002 0.000 1.159 88 T HN -0.037 8.192 8.240 -0.019 0.000 0.469 89 V N 6.597 126.435 119.914 -0.126 0.000 2.350 89 V HA 0.208 4.293 4.120 -0.250 -0.115 0.276 89 V C -1.036 174.827 176.094 -0.385 0.000 1.028 89 V CA -0.744 61.366 62.300 -0.317 0.000 0.860 89 V CB 1.152 32.657 31.823 -0.529 0.000 0.990 89 V HN 0.062 8.089 8.190 -0.072 0.119 0.453 90 I N 9.174 129.578 120.570 -0.276 0.000 2.322 90 I HA 0.129 4.255 4.170 -0.073 0.000 0.292 90 I C -2.044 173.947 176.117 -0.210 0.000 1.060 90 I CA -0.655 60.549 61.300 -0.160 0.000 1.309 90 I CB 0.782 38.738 38.000 -0.072 0.000 1.415 90 I HN 0.082 8.160 8.210 -0.220 0.000 0.492 91 Y N 6.580 126.882 120.300 0.003 0.000 2.335 91 Y HA 0.130 4.886 4.550 0.005 -0.203 0.323 91 Y C 0.325 176.226 175.900 0.001 0.000 1.224 91 Y CA -0.992 57.110 58.100 0.003 0.000 1.241 91 Y CB 1.037 39.498 38.460 0.001 0.000 1.235 91 Y HN -0.031 8.361 8.280 0.187 0.000 0.492 92 N N 1.631 120.432 118.700 0.168 0.000 2.483 92 N HA 0.079 4.859 4.740 0.066 0.000 0.264 92 N C -0.507 175.054 175.510 0.085 0.000 1.197 92 N CA -0.183 52.923 53.050 0.093 0.000 0.927 92 N CB 0.747 39.275 38.487 0.069 0.000 1.065 92 N HN 0.438 8.824 8.380 0.191 0.109 0.461 93 P HA 0.010 4.454 4.420 0.040 0.000 0.218 93 P C -0.236 177.079 177.300 0.024 0.000 1.152 93 P CA 2.034 65.157 63.100 0.038 0.000 0.826 93 P CB -0.079 31.638 31.700 0.029 0.000 0.790 94 R N -3.559 116.955 120.500 0.023 0.000 2.300 94 R HA -0.026 4.321 4.340 0.011 0.000 0.199 94 R C -0.465 175.844 176.300 0.016 0.000 0.920 94 R CA 1.468 57.577 56.100 0.015 0.000 1.046 94 R CB -0.181 30.127 30.300 0.013 0.000 0.984 94 R HN 0.113 8.399 8.270 0.027 0.000 0.493 95 N N -3.853 114.862 118.700 0.026 0.000 2.266 95 N HA 0.014 4.765 4.740 0.018 0.000 0.217 95 N C -0.357 175.172 175.510 0.032 0.000 1.211 95 N CA -0.239 52.827 53.050 0.027 0.000 0.881 95 N CB 0.639 39.146 38.487 0.034 0.000 1.153 95 N HN -0.545 7.673 8.380 0.034 0.182 0.489 96 L N -3.068 118.181 121.223 0.043 0.000 4.739 96 L HA -0.387 4.113 4.340 0.051 -0.130 0.437 96 L C -0.557 176.371 176.870 0.097 0.000 1.117 96 L CA 1.428 56.288 54.840 0.033 0.000 0.970 96 L CB -2.902 39.133 42.059 -0.040 0.000 1.965 96 L HN 0.072 8.225 8.230 0.048 0.106 0.872 97 Q N -1.888 117.987 119.800 0.126 0.000 2.317 97 Q HA 0.359 4.795 4.340 0.160 0.000 0.229 97 Q C -1.108 175.034 176.000 0.237 0.000 0.984 97 Q CA -2.102 53.795 55.803 0.157 0.000 0.911 97 Q CB -0.091 28.698 28.738 0.084 0.000 1.217 97 Q HN -0.305 7.918 8.270 0.092 0.102 0.501 98 P HA -0.067 4.244 4.420 -0.182 0.000 0.263 98 P C -1.420 175.869 177.300 -0.018 0.000 1.276 98 P CA 0.716 63.815 63.100 -0.002 0.000 0.986 98 P CB -0.568 31.121 31.700 -0.018 0.000 1.105 99 Q N 5.155 124.937 119.800 -0.030 0.000 2.046 99 Q HA -0.241 4.104 4.340 0.010 0.000 0.200 99 Q C -0.175 175.804 176.000 -0.036 0.000 0.975 99 Q CA 2.317 58.111 55.803 -0.014 0.000 0.836 99 Q CB 1.062 29.800 28.738 -0.000 0.000 0.896 99 Q HN 0.216 8.458 8.270 -0.048 0.000 0.428 100 C N -6.629 112.624 119.300 -0.077 0.000 3.259 100 C HA 0.287 4.802 4.460 -0.036 -0.077 0.344 100 C C -2.066 172.867 174.990 -0.096 0.000 1.401 100 C CA -0.629 58.353 59.018 -0.060 0.000 1.219 100 C CB 4.467 32.185 27.740 -0.036 0.000 1.521 100 C HN 0.192 8.344 8.230 -0.130 0.000 0.455 101 I N -0.209 120.330 120.570 -0.051 0.000 2.433 101 I HA 0.392 4.622 4.170 -0.111 -0.126 0.292 101 I C -0.823 175.286 176.117 -0.012 0.000 1.001 101 I CA -1.648 59.612 61.300 -0.066 0.000 1.119 101 I CB 1.260 39.196 38.000 -0.105 0.000 1.289 101 I HN 0.894 8.984 8.210 -0.010 0.114 0.438 102 M N 7.385 126.969 119.600 -0.028 0.000 2.066 102 M HA 0.398 5.024 4.480 0.024 -0.132 0.340 102 M C -1.397 174.910 176.300 0.011 0.000 1.053 102 M CA -0.340 54.960 55.300 0.000 0.000 0.983 102 M CB 1.647 34.238 32.600 -0.016 0.000 1.520 102 M HN 1.067 9.215 8.290 -0.055 0.109 0.428 103 C N 4.335 123.656 119.300 0.035 0.000 2.351 103 C HA 0.555 5.209 4.460 0.028 -0.177 0.326 103 C C -1.174 173.794 174.990 -0.037 0.000 1.272 103 C CA -2.041 56.993 59.018 0.026 0.000 1.650 103 C CB 2.017 29.804 27.740 0.080 0.000 2.257 103 C HN 0.986 9.144 8.230 0.064 0.110 0.505 104 V N 5.751 125.639 119.914 -0.042 0.000 2.347 104 V HA 0.097 4.073 4.120 -0.241 0.000 0.280 104 V C -1.700 174.247 176.094 -0.243 0.000 1.021 104 V CA -0.789 61.401 62.300 -0.184 0.000 0.847 104 V CB 0.908 32.635 31.823 -0.160 0.000 0.990 104 V HN 0.929 9.024 8.190 0.027 0.111 0.444 105 N N 7.274 125.759 118.700 -0.359 0.000 2.421 105 N HA 0.708 5.736 4.740 0.107 -0.224 0.285 105 N C -1.246 174.155 175.510 -0.182 0.000 1.027 105 N CA -1.119 51.854 53.050 -0.128 0.000 0.918 105 N CB 3.193 41.636 38.487 -0.073 0.000 1.152 105 N HN -0.272 7.823 8.380 -0.476 0.000 0.485 106 Y N 1.170 121.537 120.300 0.113 0.000 2.388 106 Y HA 0.208 4.960 4.550 0.115 -0.133 0.328 106 Y C -0.536 175.425 175.900 0.102 0.000 0.963 106 Y CA -1.329 56.828 58.100 0.095 0.000 1.240 106 Y CB 0.813 39.300 38.460 0.045 0.000 1.118 106 Y HN 0.240 8.734 8.280 0.357 0.000 0.484 107 V N 3.786 123.850 119.914 0.249 0.000 2.397 107 V HA -0.229 4.017 4.120 0.211 0.000 0.262 107 V C -0.871 175.324 176.094 0.169 0.000 1.047 107 V CA 1.604 64.027 62.300 0.206 0.000 1.003 107 V CB -1.654 30.278 31.823 0.181 0.000 1.037 107 V HN 0.771 8.994 8.190 0.230 0.104 0.480 108 L N 8.202 129.518 121.223 0.156 0.000 2.194 108 L HA 0.063 4.461 4.340 0.097 0.000 0.197 108 L C 0.471 177.410 176.870 0.114 0.000 1.106 108 L CA 1.212 56.120 54.840 0.114 0.000 0.785 108 L CB 0.511 42.619 42.059 0.082 0.000 0.960 108 L HN 0.474 8.805 8.230 0.168 0.000 0.465 109 S N -2.151 113.652 115.700 0.172 0.000 2.578 109 S HA 0.157 4.691 4.470 0.105 0.000 0.283 109 S C -0.507 174.218 174.600 0.207 0.000 1.195 109 S CA -1.332 56.974 58.200 0.176 0.000 1.050 109 S CB 0.824 64.147 63.200 0.205 0.000 1.012 109 S HN -0.622 7.834 8.310 0.243 0.000 0.511 110 E N 5.538 125.832 120.200 0.156 0.000 3.655 110 E HA 0.061 4.486 4.350 0.124 0.000 0.280 110 E C 0.029 176.723 176.600 0.156 0.000 1.425 110 E CA -1.179 55.300 56.400 0.132 0.000 1.341 110 E CB 0.202 29.955 29.700 0.089 0.000 1.349 110 E HN 0.155 8.591 8.360 0.127 0.000 0.775 111 I N -0.117 120.522 120.570 0.114 0.000 2.671 111 I HA -0.327 4.029 4.170 0.102 -0.125 0.285 111 I C -0.301 175.904 176.117 0.148 0.000 1.148 111 I CA 0.925 62.293 61.300 0.112 0.000 1.386 111 I CB -0.879 37.178 38.000 0.095 0.000 1.406 111 I HN 0.132 8.397 8.210 0.091 0.000 0.540 112 E N 10.039 130.357 120.200 0.196 0.000 2.191 112 E HA 0.146 4.612 4.350 0.193 0.000 0.278 112 E C -1.630 175.102 176.600 0.221 0.000 0.972 112 E CA -1.218 55.322 56.400 0.232 0.000 0.804 112 E CB 2.439 32.353 29.700 0.357 0.000 1.110 112 E HN 0.950 9.315 8.360 0.201 0.116 0.394 113 K N 3.676 124.188 120.400 0.187 0.000 2.507 113 K HA 0.212 4.654 4.320 0.203 0.000 0.252 113 K C -1.029 175.670 176.600 0.165 0.000 0.943 113 K CA -1.060 55.331 56.287 0.172 0.000 0.808 113 K CB 2.140 34.714 32.500 0.122 0.000 1.142 113 K HN 0.253 8.603 8.250 0.167 0.000 0.426 114 N N 0.000 118.817 118.700 0.195 0.000 1.763 114 N HA 0.000 4.837 4.740 0.161 0.000 0.220 114 N CA 0.000 53.138 53.050 0.147 0.000 0.885 114 N CB 0.000 38.549 38.487 0.104 0.000 1.341 114 N HN 0.000 8.538 8.380 0.264 0.000 0.667