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 2jrz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMNELEAQTR VKLNYLDQIA KFWEIQGSSL KIPNVERRIL DLYSLSKIVV DATA SEQUENCE EEGGYEAICK DRRWARVAQR LNYPPGKNIG SLLRSHYERI VYPYEMYQSG DATA SEQUENCE ANLVCNTRPF DNEEKDK 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 S HA 0.000 4.477 4.470 0.012 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 M N 4.560 124.172 119.600 0.020 0.000 2.492 2 M HA -0.159 4.339 4.480 0.030 0.000 0.262 2 M C 0.629 176.942 176.300 0.022 0.000 1.090 2 M CA 1.037 56.354 55.300 0.027 0.000 1.110 2 M CB 0.248 32.869 32.600 0.034 0.000 1.407 2 M HN 0.351 8.652 8.290 0.019 0.000 0.470 3 N N -0.285 118.423 118.700 0.014 0.000 2.192 3 N HA -0.392 4.454 4.740 0.008 -0.101 0.188 3 N C 1.523 177.029 175.510 -0.006 0.000 1.013 3 N CA 3.299 56.352 53.050 0.005 0.000 0.863 3 N CB -0.414 38.075 38.487 0.003 0.000 0.990 3 N HN 0.259 8.609 8.380 0.014 0.038 0.430 4 E N -0.896 119.302 120.200 -0.004 0.000 2.114 4 E HA -0.387 3.952 4.350 -0.018 0.000 0.199 4 E C 1.233 177.814 176.600 -0.031 0.000 1.008 4 E CA 2.527 58.919 56.400 -0.013 0.000 0.810 4 E CB -0.037 29.663 29.700 -0.000 0.000 0.739 4 E HN -0.676 7.666 8.360 0.004 0.020 0.456 5 L N -2.794 118.418 121.223 -0.017 0.000 2.202 5 L HA -0.026 4.263 4.340 -0.085 0.000 0.205 5 L C 1.704 178.536 176.870 -0.064 0.000 1.083 5 L CA 2.027 56.844 54.840 -0.039 0.000 0.790 5 L CB 0.752 42.834 42.059 0.038 0.000 0.942 5 L HN -0.379 7.741 8.230 0.004 0.112 0.452 6 E N -1.445 118.745 120.200 -0.016 0.000 2.511 6 E HA -0.251 4.104 4.350 0.009 0.000 0.196 6 E C 0.937 177.518 176.600 -0.033 0.000 1.066 6 E CA 1.272 57.669 56.400 -0.005 0.000 0.871 6 E CB -0.574 29.140 29.700 0.022 0.000 0.863 6 E HN -0.196 8.073 8.360 0.000 0.091 0.520 7 A N -1.344 121.443 122.820 -0.055 0.000 1.896 7 A HA -0.365 3.933 4.320 -0.036 0.000 0.220 7 A C 0.419 177.967 177.584 -0.060 0.000 1.206 7 A CA 2.205 54.209 52.037 -0.055 0.000 0.647 7 A CB -0.097 18.862 19.000 -0.068 0.000 0.828 7 A HN -0.294 7.734 8.150 -0.060 0.086 0.455 8 Q N -3.420 116.324 119.800 -0.093 0.000 2.352 8 Q HA 0.003 4.304 4.340 -0.066 0.000 0.260 8 Q C -1.106 174.867 176.000 -0.044 0.000 0.976 8 Q CA 0.084 55.837 55.803 -0.083 0.000 0.881 8 Q CB 0.483 29.141 28.738 -0.133 0.000 1.235 8 Q HN 0.021 8.211 8.270 -0.133 0.000 0.419 9 T N 3.315 117.854 114.554 -0.025 0.000 2.806 9 T HA 0.065 4.417 4.350 0.002 0.000 0.290 9 T C 0.442 175.149 174.700 0.012 0.000 0.966 9 T CA 0.332 62.431 62.100 -0.003 0.000 1.060 9 T CB 0.357 69.223 68.868 -0.003 0.000 0.927 9 T HN 0.156 8.377 8.240 -0.030 0.000 0.485 10 R N 0.683 121.200 120.500 0.029 0.000 4.018 10 R HA -0.424 4.071 4.340 0.053 -0.123 0.353 10 R C -0.519 175.818 176.300 0.062 0.000 1.214 10 R CA 1.662 57.789 56.100 0.045 0.000 1.059 10 R CB -1.951 28.369 30.300 0.034 0.000 1.512 10 R HN 0.542 8.830 8.270 0.029 0.000 0.566 11 V N -4.550 115.398 119.914 0.058 0.000 3.307 11 V HA 0.024 4.207 4.120 0.105 0.000 0.244 11 V C 0.049 176.232 176.094 0.149 0.000 1.196 11 V CA 0.976 63.326 62.300 0.084 0.000 1.132 11 V CB 0.278 32.121 31.823 0.034 0.000 0.875 11 V HN -0.407 7.667 8.190 0.034 0.136 0.468 12 K N 0.640 121.093 120.400 0.089 0.000 2.078 12 K HA -0.102 4.371 4.320 0.256 0.000 0.203 12 K C 1.851 178.611 176.600 0.267 0.000 1.043 12 K CA 2.489 58.853 56.287 0.128 0.000 0.960 12 K CB -0.184 32.255 32.500 -0.102 0.000 0.761 12 K HN -0.786 7.485 8.250 0.036 0.000 0.448 13 L N -0.198 121.117 121.223 0.152 0.000 2.042 13 L HA -0.365 4.061 4.340 0.145 0.000 0.210 13 L C 1.771 178.735 176.870 0.156 0.000 1.076 13 L CA 3.759 58.682 54.840 0.138 0.000 0.749 13 L CB -1.726 40.383 42.059 0.083 0.000 0.893 13 L HN 0.015 8.302 8.230 0.096 0.000 0.432 14 N N -1.695 117.100 118.700 0.157 0.000 2.058 14 N HA -0.280 4.520 4.740 0.100 0.000 0.191 14 N C 2.108 177.714 175.510 0.160 0.000 1.037 14 N CA 3.108 56.240 53.050 0.136 0.000 0.848 14 N CB -1.053 37.508 38.487 0.123 0.000 1.021 14 N HN 0.215 8.685 8.380 0.150 0.000 0.422 15 Y N 1.348 121.698 120.300 0.083 0.000 2.181 15 Y HA -0.331 4.200 4.550 -0.031 0.000 0.288 15 Y C 1.750 177.613 175.900 -0.062 0.000 1.146 15 Y CA 3.239 61.333 58.100 -0.010 0.000 1.164 15 Y CB 0.165 38.611 38.460 -0.024 0.000 0.982 15 Y HN -0.906 7.595 8.280 0.369 0.000 0.515 16 L N -0.527 120.888 121.223 0.319 0.000 2.017 16 L HA -0.433 4.027 4.340 0.199 0.000 0.208 16 L C 1.129 178.057 176.870 0.095 0.000 1.073 16 L CA 3.216 58.188 54.840 0.220 0.000 0.745 16 L CB -0.447 41.775 42.059 0.272 0.000 0.894 16 L HN 0.406 8.886 8.230 0.416 0.000 0.432 17 D N -1.570 118.887 120.400 0.094 0.000 2.123 17 D HA -0.410 4.270 4.640 0.067 0.000 0.196 17 D C 2.021 178.348 176.300 0.044 0.000 0.992 17 D CA 3.890 57.930 54.000 0.065 0.000 0.833 17 D CB 0.114 40.952 40.800 0.064 0.000 0.954 17 D HN 0.084 8.421 8.370 0.123 0.107 0.455 18 Q N -0.216 119.590 119.800 0.010 0.000 2.020 18 Q HA -0.277 4.082 4.340 0.032 0.000 0.202 18 Q C 2.305 178.305 176.000 0.001 0.000 0.982 18 Q CA 3.274 59.069 55.803 -0.013 0.000 0.838 18 Q CB 0.210 28.898 28.738 -0.083 0.000 0.899 18 Q HN -0.369 7.908 8.270 0.012 0.000 0.423 19 I N -0.974 119.508 120.570 -0.147 0.000 2.756 19 I HA -0.234 3.877 4.170 -0.099 0.000 0.262 19 I C 1.159 177.341 176.117 0.108 0.000 1.225 19 I CA 1.655 62.852 61.300 -0.173 0.000 1.472 19 I CB -0.263 37.427 38.000 -0.517 0.000 1.094 19 I HN 0.370 8.327 8.210 -0.235 0.112 0.454 20 A N 0.848 123.733 122.820 0.108 0.000 1.850 20 A HA -0.178 4.265 4.320 0.204 0.000 0.212 20 A C 1.682 179.367 177.584 0.169 0.000 1.208 20 A CA 3.390 55.519 52.037 0.154 0.000 0.609 20 A CB -0.519 18.538 19.000 0.094 0.000 0.860 20 A HN 0.272 8.305 8.150 0.053 0.148 0.448 21 K N -0.494 119.979 120.400 0.122 0.000 2.002 21 K HA -0.269 4.073 4.320 0.036 0.000 0.209 21 K C 2.390 179.044 176.600 0.091 0.000 1.048 21 K CA 2.688 59.022 56.287 0.079 0.000 0.930 21 K CB -0.398 32.138 32.500 0.059 0.000 0.714 21 K HN -0.221 8.091 8.250 0.104 0.000 0.438 22 F N 0.513 120.472 119.950 0.016 0.000 2.120 22 F HA -0.393 4.061 4.527 -0.122 0.000 0.300 22 F C 1.735 177.543 175.800 0.015 0.000 1.095 22 F CA 3.738 61.693 58.000 -0.075 0.000 1.249 22 F CB 0.083 38.938 39.000 -0.241 0.000 0.995 22 F HN -0.245 8.230 8.300 0.291 0.000 0.480 23 W N -0.586 120.724 121.300 0.017 0.000 2.443 23 W HA -0.481 4.005 4.660 -0.290 0.000 0.296 23 W C 1.443 177.885 176.519 -0.128 0.000 1.202 23 W CA 2.200 59.512 57.345 -0.055 0.000 1.312 23 W CB 0.585 30.203 29.460 0.263 0.000 1.120 23 W HN -0.703 7.820 8.180 0.591 0.011 0.536 24 E N -1.394 118.716 120.200 -0.150 0.000 2.106 24 E HA -0.267 3.955 4.350 -0.482 -0.161 0.192 24 E C 2.850 179.270 176.600 -0.300 0.000 0.984 24 E CA 2.597 58.821 56.400 -0.294 0.000 0.806 24 E CB 0.161 29.782 29.700 -0.131 0.000 0.750 24 E HN 0.177 8.470 8.360 0.063 0.105 0.458 25 I N -2.851 117.573 120.570 -0.243 0.000 3.251 25 I HA -0.195 3.855 4.170 -0.200 0.000 0.277 25 I C 0.911 176.843 176.117 -0.310 0.000 1.268 25 I CA 0.200 61.360 61.300 -0.234 0.000 1.449 25 I CB -0.873 37.024 38.000 -0.172 0.000 1.083 25 I HN 0.049 8.130 8.210 -0.191 0.014 0.464 26 Q N -1.262 118.284 119.800 -0.424 0.000 2.488 26 Q HA -0.137 3.969 4.340 -0.389 0.000 0.211 26 Q C 0.840 176.612 176.000 -0.380 0.000 0.967 26 Q CA 0.505 56.049 55.803 -0.430 0.000 0.926 26 Q CB 0.105 28.586 28.738 -0.429 0.000 0.992 26 Q HN -0.739 7.097 8.270 -0.441 0.169 0.506 27 G N -1.651 106.908 108.800 -0.402 0.000 2.173 27 G HA2 -0.232 3.568 3.960 -0.266 0.000 0.174 27 G HA3 -0.232 3.570 3.960 -0.264 0.000 0.174 27 G C -0.628 174.012 174.900 -0.433 0.000 1.025 27 G CA -0.025 44.876 45.100 -0.332 0.000 0.706 27 G HN -0.534 7.320 8.290 -0.412 0.189 0.499 28 S N -0.989 114.321 115.700 -0.649 0.000 2.819 28 S HA 0.392 4.576 4.470 -0.477 0.000 0.299 28 S C -1.767 172.435 174.600 -0.664 0.000 1.192 28 S CA -1.189 56.550 58.200 -0.769 0.000 0.847 28 S CB 2.048 64.375 63.200 -1.454 0.000 1.224 28 S HN -0.587 7.329 8.310 -0.657 0.000 0.537 29 S N 0.177 115.560 115.700 -0.529 0.000 2.536 29 S HA 0.191 4.498 4.470 -0.271 0.000 0.287 29 S C -1.276 173.298 174.600 -0.044 0.000 1.101 29 S CA -0.751 57.291 58.200 -0.262 0.000 0.950 29 S CB 2.623 65.753 63.200 -0.116 0.000 1.056 29 S HN 0.118 8.158 8.310 -0.451 0.000 0.481 30 L N 3.375 124.677 121.223 0.131 0.000 2.462 30 L HA -0.008 4.805 4.340 0.788 0.000 0.283 30 L C -0.912 176.071 176.870 0.189 0.000 1.166 30 L CA 0.337 55.401 54.840 0.372 0.000 0.964 30 L CB -0.909 41.322 42.059 0.286 0.000 1.294 30 L HN 0.458 8.716 8.230 0.047 0.000 0.449 31 K N 7.600 128.114 120.400 0.191 0.000 2.296 31 K HA 0.229 4.571 4.320 0.035 0.000 0.257 31 K C -1.215 175.356 176.600 -0.047 0.000 1.088 31 K CA -0.936 55.384 56.287 0.055 0.000 0.980 31 K CB -0.311 32.216 32.500 0.046 0.000 1.430 31 K HN -0.368 8.083 8.250 0.335 0.000 0.441 32 I N 0.341 120.877 120.570 -0.057 0.000 2.442 32 I HA 0.538 4.559 4.170 -0.248 0.000 0.279 32 I C -1.801 174.250 176.117 -0.110 0.000 1.081 32 I CA -3.634 57.592 61.300 -0.123 0.000 1.197 32 I CB -0.492 37.485 38.000 -0.039 0.000 1.394 32 I HN -0.154 8.053 8.210 -0.006 0.000 0.488 33 P HA 0.047 4.443 4.420 -0.039 0.000 0.288 33 P C -1.594 175.715 177.300 0.015 0.000 1.291 33 P CA -0.671 62.381 63.100 -0.079 0.000 0.766 33 P CB 0.646 32.296 31.700 -0.083 0.000 1.242 34 N N -3.399 115.333 118.700 0.053 0.000 2.362 34 N HA 0.321 5.248 4.740 0.093 -0.131 0.299 34 N C -1.045 174.515 175.510 0.084 0.000 1.170 34 N CA -0.449 52.646 53.050 0.076 0.000 0.825 34 N CB 2.973 41.495 38.487 0.058 0.000 1.299 34 N HN 0.004 8.412 8.380 0.047 0.000 0.502 35 V N 0.618 120.587 119.914 0.093 0.000 2.851 35 V HA 0.218 4.363 4.120 0.042 0.000 0.307 35 V C -0.821 175.335 176.094 0.103 0.000 1.129 35 V CA -1.346 60.988 62.300 0.057 0.000 0.932 35 V CB 3.100 34.900 31.823 -0.039 0.000 1.024 35 V HN 0.619 8.780 8.190 0.127 0.105 0.426 36 E N 7.423 127.667 120.200 0.074 0.000 2.971 36 E HA -0.279 4.109 4.350 0.064 0.000 0.278 36 E C -1.036 175.616 176.600 0.087 0.000 1.009 36 E CA 1.181 57.635 56.400 0.091 0.000 0.862 36 E CB -1.357 28.432 29.700 0.149 0.000 1.436 36 E HN 0.864 9.252 8.360 0.046 0.000 0.434 37 R N -10.012 110.532 120.500 0.073 0.000 3.919 37 R HA -0.478 3.892 4.340 0.049 0.000 0.412 37 R C -1.438 174.901 176.300 0.065 0.000 1.102 37 R CA 0.994 57.128 56.100 0.057 0.000 1.082 37 R CB -2.054 28.271 30.300 0.040 0.000 1.671 37 R HN 0.008 8.272 8.270 0.069 0.047 0.540 38 R N -1.120 119.442 120.500 0.103 0.000 2.393 38 R HA 0.365 4.954 4.340 0.063 -0.211 0.315 38 R C -0.616 175.762 176.300 0.130 0.000 0.952 38 R CA -2.127 54.038 56.100 0.108 0.000 0.842 38 R CB 2.135 32.517 30.300 0.137 0.000 1.163 38 R HN -0.276 7.876 8.270 0.130 0.195 0.450 39 I N 5.622 126.244 120.570 0.087 0.000 2.836 39 I HA -0.131 4.208 4.170 0.086 -0.117 0.285 39 I C -1.428 174.761 176.117 0.120 0.000 1.174 39 I CA 0.114 61.467 61.300 0.087 0.000 1.405 39 I CB 1.866 39.900 38.000 0.058 0.000 1.385 39 I HN 0.512 9.107 8.210 0.059 -0.350 0.594 40 L N 8.079 129.374 121.223 0.121 0.000 2.617 40 L HA -0.009 4.459 4.340 0.213 0.000 0.282 40 L C -1.413 175.530 176.870 0.122 0.000 1.174 40 L CA -0.323 54.605 54.840 0.146 0.000 1.016 40 L CB -0.495 41.635 42.059 0.118 0.000 1.337 40 L HN -0.011 8.273 8.230 0.090 0.000 0.460 41 D N 6.648 127.125 120.400 0.128 0.000 2.367 41 D HA -0.032 4.728 4.640 0.199 0.000 0.255 41 D C 0.458 176.864 176.300 0.176 0.000 1.300 41 D CA 0.200 54.291 54.000 0.152 0.000 0.959 41 D CB 0.683 41.518 40.800 0.058 0.000 1.064 41 D HN -0.250 8.196 8.370 0.128 0.000 0.509 42 L N 6.281 127.603 121.223 0.165 0.000 2.191 42 L HA -0.339 4.017 4.340 0.026 0.000 0.212 42 L C 0.965 177.839 176.870 0.007 0.000 1.103 42 L CA 2.829 57.689 54.840 0.033 0.000 0.769 42 L CB -0.055 41.964 42.059 -0.067 0.000 0.908 42 L HN 0.116 8.466 8.230 0.199 0.000 0.438 43 Y N -1.551 118.622 120.300 -0.213 0.000 2.049 43 Y HA -0.451 3.765 4.550 -0.556 0.000 0.277 43 Y C 2.954 178.763 175.900 -0.151 0.000 1.143 43 Y CA 2.823 60.687 58.100 -0.394 0.000 1.115 43 Y CB -0.878 37.267 38.460 -0.525 0.000 0.975 43 Y HN -0.164 8.351 8.280 0.453 0.037 0.487 44 S N -0.753 115.006 115.700 0.098 0.000 2.368 44 S HA -0.366 4.130 4.470 0.043 0.000 0.225 44 S C 1.834 176.489 174.600 0.091 0.000 1.030 44 S CA 3.986 62.221 58.200 0.059 0.000 0.999 44 S CB -0.287 62.927 63.200 0.024 0.000 0.844 44 S HN -0.122 8.620 8.310 0.128 -0.355 0.459 45 L N 0.845 122.138 121.223 0.116 0.000 1.989 45 L HA -0.360 4.101 4.340 0.201 0.000 0.211 45 L C 0.973 177.951 176.870 0.180 0.000 1.071 45 L CA 3.029 57.970 54.840 0.168 0.000 0.749 45 L CB -0.400 41.754 42.059 0.159 0.000 0.890 45 L HN -0.695 7.601 8.230 0.109 0.000 0.431 46 S N -0.226 115.548 115.700 0.124 0.000 2.356 46 S HA -0.359 4.208 4.470 0.162 0.000 0.223 46 S C 2.264 176.940 174.600 0.126 0.000 1.032 46 S CA 3.800 62.075 58.200 0.124 0.000 1.005 46 S CB -0.460 62.793 63.200 0.088 0.000 0.867 46 S HN 0.283 8.536 8.310 0.087 0.110 0.449 47 K N 1.561 122.020 120.400 0.098 0.000 2.148 47 K HA -0.209 4.160 4.320 0.081 0.000 0.204 47 K C 2.675 179.324 176.600 0.083 0.000 1.050 47 K CA 2.754 59.089 56.287 0.081 0.000 0.942 47 K CB -0.529 32.007 32.500 0.058 0.000 0.724 47 K HN -0.338 7.963 8.250 0.086 0.000 0.446 48 I N 1.009 121.639 120.570 0.099 0.000 2.193 48 I HA -0.460 3.749 4.170 0.065 0.000 0.240 48 I C 1.845 178.026 176.117 0.106 0.000 1.084 48 I CA 3.966 65.323 61.300 0.095 0.000 1.365 48 I CB 0.092 38.161 38.000 0.114 0.000 1.064 48 I HN -0.106 8.153 8.210 0.110 0.016 0.410 49 V N -0.174 119.845 119.914 0.175 0.000 2.332 49 V HA -0.581 3.617 4.120 0.131 0.000 0.248 49 V C 2.076 178.250 176.094 0.133 0.000 1.055 49 V CA 4.352 66.770 62.300 0.196 0.000 1.038 49 V CB -0.390 31.655 31.823 0.370 0.000 0.651 49 V HN -0.029 8.289 8.190 0.212 0.000 0.450 50 V N -0.912 119.080 119.914 0.129 0.000 2.358 50 V HA -0.498 3.684 4.120 0.105 0.000 0.246 50 V C 1.744 177.874 176.094 0.060 0.000 1.047 50 V CA 4.060 66.418 62.300 0.096 0.000 1.035 50 V CB -0.712 31.164 31.823 0.088 0.000 0.658 50 V HN 0.010 8.285 8.190 0.142 0.000 0.452 51 E N -1.214 119.017 120.200 0.052 0.000 2.153 51 E HA -0.322 4.044 4.350 0.027 0.000 0.194 51 E C 2.527 179.134 176.600 0.011 0.000 0.988 51 E CA 2.530 58.948 56.400 0.029 0.000 0.811 51 E CB -0.124 29.593 29.700 0.027 0.000 0.746 51 E HN -0.432 7.789 8.360 0.064 0.178 0.466 52 E N -2.802 117.401 120.200 0.004 0.000 2.153 52 E HA -0.200 4.125 4.350 -0.042 0.000 0.194 52 E C 0.770 177.352 176.600 -0.030 0.000 0.988 52 E CA 1.290 57.669 56.400 -0.035 0.000 0.811 52 E CB 0.256 29.907 29.700 -0.082 0.000 0.746 52 E HN 0.018 8.287 8.360 0.023 0.104 0.466 53 G N -2.961 105.839 108.800 0.001 0.000 2.179 53 G HA2 -0.241 3.804 3.960 0.023 0.000 0.220 53 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.220 53 G C -0.665 174.245 174.900 0.017 0.000 0.990 53 G CA -0.180 44.925 45.100 0.009 0.000 0.646 53 G HN -0.538 7.643 8.290 0.021 0.122 0.517 54 G N -1.305 107.503 108.800 0.013 0.000 1.885 54 G HA2 0.047 4.059 3.960 0.086 0.000 0.309 54 G HA3 0.047 4.006 3.960 -0.002 0.000 0.309 54 G C -1.844 173.062 174.900 0.010 0.000 1.751 54 G CA 0.483 45.601 45.100 0.030 0.000 0.949 54 G HN -0.921 7.309 8.290 -0.004 0.057 0.564 55 Y N 7.638 127.927 120.300 -0.019 0.000 2.081 55 Y HA -0.506 4.012 4.550 -0.052 0.000 0.280 55 Y C 0.571 176.421 175.900 -0.084 0.000 1.163 55 Y CA 3.717 61.796 58.100 -0.035 0.000 1.135 55 Y CB 0.324 38.786 38.460 0.003 0.000 0.970 55 Y HN 0.617 9.058 8.280 0.268 0.000 0.498 56 E N -1.021 119.045 120.200 -0.224 0.000 2.097 56 E HA -0.546 3.498 4.350 -0.510 0.000 0.196 56 E C 1.227 177.666 176.600 -0.269 0.000 1.000 56 E CA 3.195 59.417 56.400 -0.298 0.000 0.804 56 E CB -0.776 28.883 29.700 -0.069 0.000 0.740 56 E HN -0.498 8.064 8.360 0.060 -0.166 0.454 57 A N -0.799 121.900 122.820 -0.202 0.000 1.877 57 A HA -0.213 4.012 4.320 -0.158 0.000 0.216 57 A C 2.408 179.806 177.584 -0.311 0.000 1.186 57 A CA 2.953 54.871 52.037 -0.199 0.000 0.620 57 A CB -0.913 18.000 19.000 -0.144 0.000 0.822 57 A HN 0.048 8.001 8.150 -0.143 0.111 0.443 58 I N -2.496 117.794 120.570 -0.465 0.000 2.335 58 I HA -0.568 3.227 4.170 -0.625 0.000 0.251 58 I C 1.918 177.548 176.117 -0.812 0.000 1.129 58 I CA 4.112 64.937 61.300 -0.792 0.000 1.402 58 I CB -0.500 36.669 38.000 -1.385 0.000 1.069 58 I HN -0.323 7.641 8.210 -0.411 0.000 0.424 59 C N 0.249 119.239 119.300 -0.516 0.000 2.473 59 C HA -0.452 4.134 4.460 0.210 0.000 0.279 59 C C 1.989 176.890 174.990 -0.149 0.000 1.250 59 C CA 4.576 63.501 59.018 -0.156 0.000 1.713 59 C CB -0.116 27.454 27.740 -0.284 0.000 2.066 59 C HN -0.163 7.640 8.230 -0.527 0.111 0.474 60 K N -2.480 117.813 120.400 -0.177 0.000 2.366 60 K HA -0.065 4.203 4.320 -0.086 0.000 0.198 60 K C 1.225 177.755 176.600 -0.117 0.000 1.044 60 K CA 1.658 57.874 56.287 -0.117 0.000 0.973 60 K CB -0.391 32.050 32.500 -0.099 0.000 0.767 60 K HN -0.314 7.804 8.250 -0.220 0.000 0.475 61 D N -1.706 118.593 120.400 -0.168 0.000 2.360 61 D HA 0.068 4.641 4.640 -0.112 0.000 0.210 61 D C -0.940 175.265 176.300 -0.159 0.000 1.047 61 D CA -0.863 53.044 54.000 -0.155 0.000 0.854 61 D CB 0.631 41.325 40.800 -0.176 0.000 0.936 61 D HN -0.169 8.029 8.370 -0.225 0.037 0.514 62 R N -3.962 116.430 120.500 -0.179 0.000 3.651 62 R HA -0.461 3.868 4.340 -0.031 -0.007 0.292 62 R C -0.338 175.878 176.300 -0.140 0.000 1.161 62 R CA 1.221 57.261 56.100 -0.100 0.000 0.787 62 R CB -1.521 28.758 30.300 -0.035 0.000 1.249 62 R HN -0.292 7.678 8.270 -0.212 0.172 0.476 63 R N -2.012 118.296 120.500 -0.320 0.000 2.319 63 R HA 0.027 4.280 4.340 -0.146 0.000 0.204 63 R C 0.740 176.906 176.300 -0.224 0.000 0.954 63 R CA -0.082 55.857 56.100 -0.267 0.000 1.066 63 R CB -0.735 29.380 30.300 -0.309 0.000 0.991 63 R HN -0.065 7.907 8.270 -0.470 0.015 0.486 64 W N -0.935 120.335 121.300 -0.050 0.000 2.424 64 W HA -0.328 4.323 4.660 -0.014 0.000 0.264 64 W C 0.840 177.356 176.519 -0.005 0.000 1.229 64 W CA 2.040 59.367 57.345 -0.029 0.000 1.208 64 W CB -0.883 28.546 29.460 -0.053 0.000 1.127 64 W HN -0.241 7.690 8.180 -0.276 0.084 0.588 65 A N 0.179 123.095 122.820 0.161 0.000 1.835 65 A HA -0.377 4.014 4.320 0.119 0.000 0.215 65 A C 1.412 179.052 177.584 0.094 0.000 1.199 65 A CA 3.165 55.265 52.037 0.106 0.000 0.615 65 A CB -0.899 18.134 19.000 0.054 0.000 0.838 65 A HN -0.412 7.753 8.150 0.107 0.050 0.444 66 R N -1.676 118.854 120.500 0.049 0.000 2.120 66 R HA -0.265 4.101 4.340 0.043 0.000 0.234 66 R C 2.478 178.819 176.300 0.067 0.000 1.123 66 R CA 2.619 58.742 56.100 0.038 0.000 0.975 66 R CB -0.693 29.605 30.300 -0.003 0.000 0.866 66 R HN -0.502 7.780 8.270 0.019 0.000 0.446 67 V N 0.819 120.790 119.914 0.095 0.000 2.261 67 V HA -0.505 3.679 4.120 0.106 0.000 0.246 67 V C 1.606 177.832 176.094 0.220 0.000 1.047 67 V CA 4.061 66.458 62.300 0.161 0.000 1.015 67 V CB -0.180 31.803 31.823 0.267 0.000 0.642 67 V HN -0.185 8.034 8.190 0.073 0.015 0.446 68 A N -1.513 121.471 122.820 0.272 0.000 1.908 68 A HA -0.413 4.205 4.320 0.498 0.000 0.218 68 A C 2.116 179.881 177.584 0.303 0.000 1.181 68 A CA 3.332 55.586 52.037 0.363 0.000 0.627 68 A CB -0.810 18.350 19.000 0.266 0.000 0.818 68 A HN 0.131 8.329 8.150 0.268 0.113 0.445 69 Q N -3.306 116.599 119.800 0.176 0.000 2.297 69 Q HA -0.253 4.161 4.340 0.123 0.000 0.204 69 Q C 2.505 178.537 176.000 0.053 0.000 0.962 69 Q CA 2.208 58.075 55.803 0.107 0.000 0.879 69 Q CB 0.006 28.789 28.738 0.075 0.000 0.947 69 Q HN -0.214 8.146 8.270 0.157 0.004 0.462 70 R N 0.236 120.771 120.500 0.059 0.000 2.115 70 R HA -0.168 4.178 4.340 0.010 0.000 0.226 70 R C 1.605 177.895 176.300 -0.015 0.000 1.100 70 R CA 1.907 58.021 56.100 0.025 0.000 0.980 70 R CB -0.264 30.061 30.300 0.040 0.000 0.875 70 R HN -0.214 7.866 8.270 0.094 0.247 0.445 71 L N -3.676 117.528 121.223 -0.031 0.000 2.610 71 L HA -0.058 4.196 4.340 -0.144 0.000 0.232 71 L C -1.200 175.454 176.870 -0.359 0.000 1.149 71 L CA 0.357 55.077 54.840 -0.199 0.000 0.872 71 L CB -0.655 41.248 42.059 -0.259 0.000 0.992 71 L HN -0.379 7.790 8.230 0.052 0.092 0.447 72 N N -7.030 111.562 118.700 -0.181 0.000 2.818 72 N HA -0.440 4.372 4.740 -0.051 -0.103 0.250 72 N C -0.990 174.445 175.510 -0.124 0.000 1.108 72 N CA 0.799 53.771 53.050 -0.130 0.000 0.745 72 N CB -1.925 36.484 38.487 -0.130 0.000 1.104 72 N HN -0.906 7.277 8.380 -0.080 0.149 0.557 73 Y N -0.152 120.164 120.300 0.026 0.000 2.379 73 Y HA 0.030 4.593 4.550 0.021 0.000 0.337 73 Y C -1.306 174.605 175.900 0.019 0.000 1.238 73 Y CA -0.830 57.284 58.100 0.024 0.000 1.405 73 Y CB -0.770 37.709 38.460 0.030 0.000 1.310 73 Y HN -0.544 7.683 8.280 -0.034 0.033 0.569 74 P HA 0.072 4.542 4.420 0.082 0.000 0.268 74 P C -2.157 175.196 177.300 0.088 0.000 1.208 74 P CA -0.664 62.501 63.100 0.108 0.000 0.777 74 P CB -0.615 31.136 31.700 0.085 0.000 0.875 75 P HA -0.082 4.367 4.420 0.050 0.000 0.270 75 P C 0.781 178.102 177.300 0.035 0.000 1.227 75 P CA 0.382 63.508 63.100 0.044 0.000 0.788 75 P CB 0.325 32.044 31.700 0.031 0.000 0.926 76 G N -1.557 107.260 108.800 0.028 0.000 2.213 76 G HA2 -0.258 3.710 3.960 0.014 0.000 0.226 76 G HA3 -0.258 3.709 3.960 0.013 0.000 0.226 76 G C -0.308 174.601 174.900 0.016 0.000 0.992 76 G CA -0.113 44.998 45.100 0.017 0.000 0.632 76 G HN 0.335 8.643 8.290 0.029 0.000 0.511 77 K N -2.710 117.707 120.400 0.029 0.000 3.013 77 K HA -0.508 3.843 4.320 0.051 0.000 0.275 77 K C 0.234 176.835 176.600 0.001 0.000 1.086 77 K CA 1.772 58.079 56.287 0.033 0.000 0.814 77 K CB -2.647 29.880 32.500 0.045 0.000 1.212 77 K HN -0.081 8.104 8.250 0.040 0.089 0.468 78 N N -1.957 116.731 118.700 -0.020 0.000 2.453 78 N HA -0.191 4.527 4.740 -0.036 0.000 0.183 78 N C 1.356 176.811 175.510 -0.091 0.000 1.041 78 N CA 2.080 55.103 53.050 -0.045 0.000 0.900 78 N CB -0.471 37.992 38.487 -0.039 0.000 0.961 78 N HN 0.232 8.537 8.380 -0.010 0.068 0.443 79 I N -1.822 118.671 120.570 -0.127 0.000 3.001 79 I HA -0.180 3.845 4.170 -0.243 0.000 0.268 79 I C 1.349 177.335 176.117 -0.218 0.000 1.267 79 I CA 1.437 62.589 61.300 -0.247 0.000 1.472 79 I CB -0.890 36.816 38.000 -0.490 0.000 1.089 79 I HN -0.221 7.881 8.210 -0.092 0.053 0.468 80 G N -0.744 107.988 108.800 -0.114 0.000 2.418 80 G HA2 -0.408 3.508 3.960 -0.073 0.000 0.217 80 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.217 80 G C 1.061 175.853 174.900 -0.181 0.000 1.158 80 G CA 2.371 47.419 45.100 -0.086 0.000 0.771 80 G HN -0.144 7.927 8.290 -0.072 0.175 0.545 81 S N 2.232 117.840 115.700 -0.153 0.000 2.368 81 S HA -0.292 4.075 4.470 -0.171 0.000 0.225 81 S C 1.497 175.953 174.600 -0.240 0.000 1.030 81 S CA 3.206 61.304 58.200 -0.170 0.000 0.999 81 S CB -0.096 63.034 63.200 -0.118 0.000 0.844 81 S HN -0.757 7.483 8.310 -0.116 0.000 0.459 82 L N 2.178 123.238 121.223 -0.272 0.000 2.013 82 L HA -0.314 3.745 4.340 -0.467 0.000 0.212 82 L C 1.396 177.966 176.870 -0.501 0.000 1.073 82 L CA 3.113 57.702 54.840 -0.418 0.000 0.753 82 L CB -0.206 41.645 42.059 -0.347 0.000 0.890 82 L HN -0.677 7.418 8.230 -0.226 0.000 0.432 83 L N -1.532 119.493 121.223 -0.330 0.000 1.989 83 L HA -0.406 3.854 4.340 -0.133 0.000 0.211 83 L C 1.548 178.249 176.870 -0.281 0.000 1.071 83 L CA 3.335 58.027 54.840 -0.248 0.000 0.749 83 L CB -0.591 41.327 42.059 -0.234 0.000 0.890 83 L HN 0.041 8.023 8.230 -0.297 0.071 0.431 84 R N -1.614 118.647 120.500 -0.399 0.000 2.094 84 R HA -0.463 3.588 4.340 -0.480 0.000 0.239 84 R C 2.589 178.788 176.300 -0.168 0.000 1.137 84 R CA 3.056 58.934 56.100 -0.369 0.000 0.943 84 R CB -0.917 29.169 30.300 -0.357 0.000 0.850 84 R HN 0.368 8.391 8.270 -0.412 0.000 0.433 85 S N -0.176 115.413 115.700 -0.185 0.000 2.383 85 S HA -0.260 4.185 4.470 -0.042 0.000 0.229 85 S C 2.511 177.129 174.600 0.029 0.000 1.030 85 S CA 3.941 62.081 58.200 -0.100 0.000 1.002 85 S CB -0.175 62.924 63.200 -0.167 0.000 0.829 85 S HN 0.370 8.529 8.310 -0.251 0.000 0.467 86 H N 1.795 120.849 119.070 -0.026 0.000 2.403 86 H HA -0.103 4.454 4.556 0.001 0.000 0.298 86 H C 1.878 177.188 175.328 -0.031 0.000 1.059 86 H CA 1.794 57.830 56.048 -0.019 0.000 1.363 86 H CB -0.232 29.510 29.762 -0.033 0.000 1.410 86 H HN -0.111 8.026 8.280 -0.221 0.010 0.528 87 Y N 1.392 121.664 120.300 -0.047 0.000 2.114 87 Y HA -0.475 3.995 4.550 -0.134 0.000 0.284 87 Y C 1.770 177.613 175.900 -0.095 0.000 1.143 87 Y CA 3.766 61.780 58.100 -0.144 0.000 1.135 87 Y CB 0.131 38.423 38.460 -0.281 0.000 0.980 87 Y HN 0.414 8.579 8.280 0.119 0.186 0.499 88 E N -2.647 117.678 120.200 0.208 0.000 2.333 88 E HA -0.286 4.261 4.350 0.329 0.000 0.198 88 E C 1.517 178.253 176.600 0.227 0.000 1.007 88 E CA 2.692 59.231 56.400 0.232 0.000 0.845 88 E CB -0.224 29.560 29.700 0.140 0.000 0.766 88 E HN 0.261 8.707 8.360 0.142 0.000 0.507 89 R N -4.122 116.466 120.500 0.145 0.000 2.250 89 R HA -0.015 4.438 4.340 0.188 0.000 0.194 89 R C 0.574 176.905 176.300 0.051 0.000 0.927 89 R CA 1.682 57.872 56.100 0.151 0.000 1.052 89 R CB 1.235 31.642 30.300 0.177 0.000 1.055 89 R HN -0.692 7.486 8.270 0.125 0.167 0.537 90 I N -3.699 116.795 120.570 -0.126 0.000 3.570 90 I HA 0.097 3.802 4.170 -0.776 0.000 0.270 90 I C 0.575 176.323 176.117 -0.615 0.000 1.162 90 I CA 0.238 61.251 61.300 -0.478 0.000 1.413 90 I CB 1.361 39.199 38.000 -0.270 0.000 1.437 90 I HN 0.075 8.146 8.210 -0.068 0.098 0.457 91 V N -0.414 119.201 119.914 -0.498 0.000 3.052 91 V HA -0.180 3.674 4.120 -0.443 0.000 0.254 91 V C 1.880 177.677 176.094 -0.494 0.000 1.100 91 V CA 2.272 64.176 62.300 -0.660 0.000 1.112 91 V CB -0.192 30.900 31.823 -1.219 0.000 0.738 91 V HN -0.433 7.418 8.190 -0.418 0.089 0.469 92 Y N 2.269 122.320 120.300 -0.415 0.000 2.181 92 Y HA -0.128 4.430 4.550 0.014 0.000 0.288 92 Y C -1.449 174.460 175.900 0.015 0.000 1.146 92 Y CA 3.621 61.678 58.100 -0.071 0.000 1.164 92 Y CB -3.208 35.298 38.460 0.077 0.000 0.982 92 Y HN 0.564 8.693 8.280 -0.127 0.075 0.515 93 P HA -0.323 4.128 4.420 0.051 0.000 0.217 93 P C 1.046 178.362 177.300 0.027 0.000 1.148 93 P CA 3.123 66.224 63.100 0.002 0.000 0.828 93 P CB -0.629 30.994 31.700 -0.128 0.000 0.783 94 Y N -3.539 116.733 120.300 -0.046 0.000 2.373 94 Y HA -0.291 4.240 4.550 -0.030 0.000 0.293 94 Y C 2.288 178.210 175.900 0.036 0.000 1.129 94 Y CA 3.563 61.630 58.100 -0.056 0.000 1.226 94 Y CB -0.338 37.992 38.460 -0.217 0.000 1.000 94 Y HN -0.687 7.503 8.280 0.081 0.138 0.549 95 E N 1.033 121.362 120.200 0.215 0.000 2.031 95 E HA -0.392 4.083 4.350 0.209 0.000 0.193 95 E C 1.826 178.566 176.600 0.234 0.000 0.994 95 E CA 2.801 59.354 56.400 0.254 0.000 0.800 95 E CB -0.573 29.369 29.700 0.403 0.000 0.752 95 E HN -0.335 8.029 8.360 0.196 0.114 0.447 96 M N -0.191 119.554 119.600 0.241 0.000 2.159 96 M HA -0.361 4.248 4.480 0.216 0.000 0.263 96 M C 1.645 178.027 176.300 0.136 0.000 1.063 96 M CA 2.314 57.729 55.300 0.191 0.000 1.110 96 M CB -0.396 32.288 32.600 0.140 0.000 1.374 96 M HN -0.545 7.888 8.290 0.238 0.000 0.411 97 Y N -0.835 119.458 120.300 -0.011 0.000 2.089 97 Y HA -0.513 4.014 4.550 -0.039 0.000 0.282 97 Y C 2.096 177.947 175.900 -0.083 0.000 1.139 97 Y CA 4.128 62.168 58.100 -0.101 0.000 1.123 97 Y CB -0.167 38.048 38.460 -0.408 0.000 0.980 97 Y HN -0.207 8.119 8.280 0.214 0.083 0.493 98 Q N -1.844 117.849 119.800 -0.179 0.000 1.990 98 Q HA -0.384 3.667 4.340 -0.482 0.000 0.200 98 Q C 2.642 178.568 176.000 -0.122 0.000 0.980 98 Q CA 2.998 58.662 55.803 -0.231 0.000 0.832 98 Q CB -0.457 28.261 28.738 -0.033 0.000 0.897 98 Q HN 0.334 8.526 8.270 0.065 0.117 0.427 99 S N -1.034 114.666 115.700 0.001 0.000 2.368 99 S HA -0.228 4.258 4.470 0.027 0.000 0.225 99 S C 2.379 176.985 174.600 0.011 0.000 1.030 99 S CA 3.018 61.242 58.200 0.040 0.000 0.999 99 S CB -0.454 62.823 63.200 0.127 0.000 0.844 99 S HN 0.208 8.454 8.310 0.055 0.097 0.459 100 G N -0.740 108.064 108.800 0.006 0.000 2.448 100 G HA2 -0.170 3.797 3.960 0.011 0.000 0.219 100 G HA3 -0.170 3.940 3.960 0.002 -0.149 0.219 100 G C 0.316 175.183 174.900 -0.056 0.000 1.127 100 G CA 1.356 46.451 45.100 -0.008 0.000 0.766 100 G HN -0.299 7.896 8.290 0.027 0.111 0.552 101 A N 0.433 123.173 122.820 -0.133 0.000 1.872 101 A HA -0.075 4.172 4.320 -0.123 0.000 0.214 101 A C 1.057 178.581 177.584 -0.099 0.000 1.187 101 A CA 2.033 53.974 52.037 -0.161 0.000 0.614 101 A CB -0.090 18.716 19.000 -0.322 0.000 0.826 101 A HN -0.403 7.524 8.150 -0.178 0.117 0.442 102 N N -2.497 116.151 118.700 -0.087 0.000 2.240 102 N HA -0.025 4.685 4.740 -0.049 0.000 0.187 102 N C -0.035 175.463 175.510 -0.021 0.000 1.042 102 N CA 1.685 54.706 53.050 -0.049 0.000 0.861 102 N CB 2.108 40.570 38.487 -0.042 0.000 1.026 102 N HN -0.226 8.092 8.380 -0.102 0.000 0.441 103 L N -7.251 113.969 121.223 -0.005 0.000 2.795 103 L HA 0.409 4.755 4.340 0.009 0.000 0.260 103 L C -2.203 174.689 176.870 0.037 0.000 0.935 103 L CA -0.134 54.714 54.840 0.014 0.000 0.985 103 L CB 1.598 43.667 42.059 0.016 0.000 1.433 103 L HN -0.282 7.867 8.230 -0.007 0.077 0.447 104 V N 3.685 123.627 119.914 0.046 0.000 2.372 104 V HA 0.459 4.640 4.120 0.101 0.000 0.261 104 V C 0.695 176.847 176.094 0.097 0.000 1.055 104 V CA -0.143 62.207 62.300 0.082 0.000 0.930 104 V CB 0.002 31.869 31.823 0.074 0.000 1.031 104 V HN 0.231 8.440 8.190 0.033 0.000 0.479 105 C N 8.828 128.200 119.300 0.120 0.000 2.551 105 C HA 0.043 4.553 4.460 0.085 0.000 0.277 105 C C -0.039 175.037 174.990 0.143 0.000 1.349 105 C CA 0.658 59.742 59.018 0.110 0.000 1.750 105 C CB 0.411 28.208 27.740 0.096 0.000 2.058 105 C HN 0.133 8.445 8.230 0.136 0.000 0.518 106 N N -1.451 117.380 118.700 0.217 0.000 2.322 106 N HA 0.077 4.936 4.740 0.199 0.000 0.216 106 N C 0.390 176.107 175.510 0.344 0.000 1.144 106 N CA 0.405 53.621 53.050 0.277 0.000 0.830 106 N CB -0.509 38.202 38.487 0.374 0.000 1.034 106 N HN 0.074 8.597 8.380 0.239 0.000 0.484 107 T N 0.564 115.259 114.554 0.235 0.000 2.881 107 T HA -0.294 4.172 4.350 0.194 0.000 0.270 107 T C 0.840 175.638 174.700 0.164 0.000 1.068 107 T CA 2.687 64.894 62.100 0.178 0.000 1.131 107 T CB 0.134 69.056 68.868 0.089 0.000 0.871 107 T HN -0.130 8.105 8.240 0.179 0.112 0.479 108 R N -0.795 119.800 120.500 0.157 0.000 2.051 108 R HA 0.231 4.635 4.340 0.107 0.000 0.218 108 R C -1.162 175.238 176.300 0.167 0.000 1.188 108 R CA 2.811 58.988 56.100 0.128 0.000 0.992 108 R CB -1.693 28.657 30.300 0.083 0.000 0.883 108 R HN 0.041 8.372 8.270 0.153 0.031 0.444 109 P HA 0.061 4.549 4.420 0.112 0.000 0.242 109 P C 0.117 177.537 177.300 0.200 0.000 1.197 109 P CA 0.478 63.658 63.100 0.134 0.000 0.765 109 P CB -0.858 30.884 31.700 0.070 0.000 0.936 110 F N 1.603 121.638 119.950 0.142 0.000 2.115 110 F HA -0.416 4.317 4.527 0.343 0.000 0.300 110 F C 1.370 177.271 175.800 0.168 0.000 1.092 110 F CA 3.801 61.926 58.000 0.209 0.000 1.245 110 F CB -0.051 39.035 39.000 0.143 0.000 0.995 110 F HN -0.576 7.869 8.300 0.397 0.093 0.481 111 D N -1.744 118.872 120.400 0.361 0.000 2.117 111 D HA -0.364 4.431 4.640 0.259 0.000 0.197 111 D C 2.206 178.605 176.300 0.165 0.000 0.987 111 D CA 3.874 58.013 54.000 0.232 0.000 0.829 111 D CB -0.093 40.797 40.800 0.150 0.000 0.961 111 D HN -0.361 8.202 8.370 0.330 0.005 0.460 112 N N -1.860 116.919 118.700 0.130 0.000 2.515 112 N HA -0.109 4.883 4.740 0.069 -0.211 0.185 112 N C 2.264 177.806 175.510 0.054 0.000 1.109 112 N CA 1.600 54.695 53.050 0.075 0.000 0.903 112 N CB 0.229 38.745 38.487 0.048 0.000 0.969 112 N HN -0.442 7.887 8.380 0.145 0.139 0.450 113 E N 1.323 121.569 120.200 0.078 0.000 2.060 113 E HA -0.137 4.197 4.350 -0.027 0.000 0.189 113 E C 1.112 177.775 176.600 0.106 0.000 0.974 113 E CA 2.267 58.692 56.400 0.041 0.000 0.808 113 E CB -0.106 29.605 29.700 0.019 0.000 0.768 113 E HN -0.075 8.191 8.360 0.127 0.171 0.453 114 E N -0.893 119.417 120.200 0.184 0.000 2.110 114 E HA -0.197 4.267 4.350 0.191 0.000 0.193 114 E C 0.434 177.103 176.600 0.116 0.000 0.988 114 E CA 1.770 58.279 56.400 0.181 0.000 0.804 114 E CB 0.409 30.242 29.700 0.222 0.000 0.745 114 E HN -0.499 7.997 8.360 0.227 0.000 0.458 115 K N -0.345 120.114 120.400 0.098 0.000 2.579 115 K HA 0.195 4.551 4.320 0.060 0.000 0.225 115 K C -1.560 175.069 176.600 0.047 0.000 0.992 115 K CA -1.086 55.242 56.287 0.067 0.000 1.018 115 K CB 0.493 33.033 32.500 0.068 0.000 1.249 115 K HN -0.240 7.955 8.250 0.112 0.122 0.489 116 D N 7.913 128.332 120.400 0.031 0.000 2.801 116 D HA 0.042 4.846 4.640 0.011 -0.157 0.232 116 D C -0.770 175.538 176.300 0.013 0.000 1.128 116 D CA 0.541 54.549 54.000 0.014 0.000 1.003 116 D CB -0.809 39.991 40.800 0.000 0.000 1.110 116 D HN 0.357 8.746 8.370 0.033 0.000 0.477 117 K N 0.000 120.411 120.400 0.018 0.000 2.780 117 K HA 0.000 4.326 4.320 0.010 0.000 0.191 117 K CA 0.000 56.296 56.287 0.015 0.000 0.838 117 K CB 0.000 32.510 32.500 0.017 0.000 1.064 117 K HN 0.000 8.188 8.250 0.025 0.076 0.543